1 ASN 3 N 0.0457 0.0031 -0.0033 2 ASN 3 HN 0.0444 0.0034 -0.0007 3 ASN 3 CA 0.0400 0.0013 -0.0082 4 ASN 3 HA 0.0429 0.0010 -0.0125 5 ASN 3 CB 0.0354 -0.0001 -0.0120 6 ASN 3 HB1 0.0310 -0.0014 -0.0156 7 ASN 3 HB2 0.0326 0.0003 -0.0076 8 ASN 3 CG 0.0405 -0.0002 -0.0170 9 ASN 3 OD1 0.0420 -0.0012 -0.0236 10 ASN 3 ND2 0.0431 0.0007 -0.0142 11 ASN 3 HD21 0.0466 0.0007 -0.0174 12 ASN 3 HD22 0.0427 0.0017 -0.0085 13 ASN 3 C 0.0346 0.0013 -0.0041 14 ASN 3 O 0.0348 0.0025 0.0027 15 ARG 4 N 0.0231 -0.0012 -0.0093 16 ARG 4 HN 0.0232 -0.0016 -0.0131 17 ARG 4 CA 0.0194 -0.0020 -0.0075 18 ARG 4 HA 0.0201 -0.0014 -0.0035 19 ARG 4 CB 0.0197 -0.0023 -0.0111 20 ARG 4 HB1 0.0173 -0.0027 -0.0092 21 ARG 4 HB2 0.0181 -0.0031 -0.0150 22 ARG 4 CG 0.0251 -0.0010 -0.0121 23 ARG 4 HG1 0.0246 -0.0013 -0.0147 24 ARG 4 HG2 0.0274 -0.0006 -0.0145 25 ARG 4 CD 0.0280 0.0003 -0.0072 26 ARG 4 HD1 0.0286 0.0007 -0.0047 27 ARG 4 HD2 0.0258 -0.0000 -0.0048 28 ARG 4 NE 0.0330 0.0014 -0.0091 29 ARG 4 HE 0.0332 0.0011 -0.0127 30 ARG 4 CZ 0.0373 0.0028 -0.0064 31 ARG 4 NH1 0.0376 0.0033 -0.0017 32 ARG 4 HH11 0.0347 0.0027 -0.0003 33 ARG 4 HH12 0.0410 0.0044 -0.0000 34 ARG 4 NH2 0.0414 0.0036 -0.0086 35 ARG 4 HH21 0.0447 0.0047 -0.0067 36 ARG 4 HH22 0.0413 0.0032 -0.0123 37 ARG 4 C 0.0138 -0.0034 -0.0076 38 ARG 4 O 0.0104 -0.0040 -0.0050 39 ALA 5 N 0.0095 -0.0008 -0.0065 40 ALA 5 HN 0.0116 -0.0010 -0.0082 41 ALA 5 CA 0.0051 -0.0010 -0.0073 42 ALA 5 HA 0.0030 -0.0008 -0.0058 43 ALA 5 CB 0.0042 -0.0018 -0.0120 44 ALA 5 HB1 0.0009 -0.0020 -0.0126 45 ALA 5 HB2 0.0045 -0.0021 -0.0133 46 ALA 5 HB3 0.0065 -0.0021 -0.0137 47 ALA 5 C 0.0045 -0.0007 -0.0054 48 ALA 5 O 0.0074 -0.0006 -0.0054 49 PHE 6 N 0.0000 -0.0018 -0.0034 50 PHE 6 HN -0.0007 -0.0019 -0.0036 51 PHE 6 CA -0.0019 -0.0006 -0.0020 52 PHE 6 HA -0.0012 -0.0007 -0.0022 53 PHE 6 CB -0.0018 0.0018 0.0006 54 PHE 6 HB1 -0.0038 0.0026 0.0016 55 PHE 6 HB2 -0.0018 0.0020 0.0008 56 PHE 6 CG 0.0012 0.0028 0.0016 57 PHE 6 CD1 0.0040 0.0026 0.0012 58 PHE 6 HD1 0.0041 0.0018 0.0003 59 PHE 6 CE1 0.0068 0.0033 0.0019 60 PHE 6 HE1 0.0090 0.0031 0.0016 61 PHE 6 CZ 0.0068 0.0043 0.0030 62 PHE 6 HZ 0.0089 0.0049 0.0036 63 PHE 6 CD2 0.0012 0.0038 0.0027 64 PHE 6 HD2 -0.0010 0.0040 0.0030 65 PHE 6 CE2 0.0040 0.0046 0.0035 66 PHE 6 HE2 0.0040 0.0054 0.0043 67 PHE 6 C -0.0053 -0.0013 -0.0027 68 PHE 6 O -0.0066 -0.0022 -0.0037 69 LYS 7 N -0.0036 0.0015 0.0000 70 LYS 7 HN -0.0037 0.0026 0.0003 71 LYS 7 CA -0.0052 0.0005 0.0006 72 LYS 7 HA -0.0051 -0.0005 0.0002 73 LYS 7 CB -0.0061 -0.0005 0.0007 74 LYS 7 HB1 -0.0053 -0.0016 0.0001 75 LYS 7 HB2 -0.0074 -0.0012 0.0011 76 LYS 7 CG -0.0064 0.0007 0.0012 77 LYS 7 HG1 -0.0069 0.0020 0.0017 78 LYS 7 HG2 -0.0052 0.0011 0.0007 79 LYS 7 CD -0.0078 -0.0003 0.0016 80 LYS 7 HD1 -0.0072 -0.0015 0.0010 81 LYS 7 HD2 -0.0089 -0.0009 0.0019 82 LYS 7 CE -0.0085 0.0010 0.0022 83 LYS 7 HE1 -0.0096 0.0003 0.0026 84 LYS 7 HE2 -0.0089 0.0023 0.0027 85 LYS 7 NZ -0.0073 0.0017 0.0018 86 LYS 7 HZ1 -0.0072 0.0006 0.0015 87 LYS 7 HZ2 -0.0060 0.0020 0.0013 88 LYS 7 HZ3 -0.0077 0.0028 0.0023 89 LYS 7 C -0.0065 0.0018 0.0015 90 LYS 7 O -0.0064 0.0034 0.0018 91 SER 8 N -0.0016 0.0019 0.0036 92 SER 8 HN -0.0017 0.0018 0.0034 93 SER 8 CA -0.0012 0.0007 0.0046 94 SER 8 HA -0.0010 0.0011 0.0049 95 SER 8 CB -0.0017 -0.0011 0.0038 96 SER 8 HB1 -0.0022 -0.0009 0.0028 97 SER 8 HB2 -0.0013 -0.0020 0.0046 98 SER 8 OG -0.0019 -0.0018 0.0034 99 SER 8 HG1 -0.0023 -0.0010 0.0026 100 SER 8 C -0.0005 0.0005 0.0060 101 SER 8 O -0.0004 0.0010 0.0060 102 HIS 9 N 0.0030 0.0001 0.0096 103 HIS 9 HN 0.0030 -0.0005 0.0095 104 HIS 9 CA 0.0040 -0.0001 0.0109 105 HIS 9 HA 0.0045 -0.0006 0.0116 106 HIS 9 CB 0.0039 -0.0014 0.0108 107 HIS 9 HB1 0.0046 -0.0016 0.0118 108 HIS 9 HB2 0.0033 -0.0011 0.0100 109 HIS 9 CD2 0.0026 -0.0041 0.0093 110 HIS 9 HD2 0.0019 -0.0039 0.0083 111 HIS 9 CG 0.0035 -0.0031 0.0105 112 HIS 9 NE2 0.0028 -0.0055 0.0096 113 HIS 9 HE2 0.0022 -0.0064 0.0089 114 HIS 9 ND1 0.0042 -0.0039 0.0115 115 HIS 9 HD1 0.0049 -0.0035 0.0124 116 HIS 9 CE1 0.0037 -0.0053 0.0109 117 HIS 9 HE1 0.0040 -0.0063 0.0114 118 HIS 9 C 0.0046 0.0016 0.0116 119 HIS 9 O 0.0049 0.0027 0.0120 120 HIS 10 N 0.0104 0.0034 0.0094 121 HIS 10 HN 0.0092 0.0026 0.0089 122 HIS 10 CA 0.0122 0.0067 0.0097 123 HIS 10 HA 0.0140 0.0070 0.0106 124 HIS 10 CB 0.0137 0.0071 0.0104 125 HIS 10 HB1 0.0151 0.0095 0.0107 126 HIS 10 HB2 0.0118 0.0071 0.0095 127 HIS 10 CD2 0.0154 0.0020 0.0123 128 HIS 10 HD2 0.0135 0.0014 0.0114 129 HIS 10 CG 0.0157 0.0043 0.0120 130 HIS 10 NE2 0.0181 0.0004 0.0141 131 HIS 10 HE2 0.0186 -0.0013 0.0147 132 HIS 10 ND1 0.0185 0.0043 0.0136 133 HIS 10 HD1 0.0193 0.0057 0.0137 134 HIS 10 CE1 0.0199 0.0019 0.0148 135 HIS 10 HE1 0.0222 0.0012 0.0161 136 HIS 10 C 0.0102 0.0096 0.0081 137 HIS 10 O 0.0112 0.0126 0.0081 138 GLY 11 N 0.0039 0.0042 0.0047 139 GLY 11 HN 0.0037 0.0031 0.0041 140 GLY 11 CA 0.0030 0.0057 0.0034 141 GLY 11 HA1 0.0033 0.0067 0.0042 142 GLY 11 HA2 0.0026 0.0066 0.0028 143 GLY 11 C 0.0023 0.0047 0.0017 144 GLY 11 O 0.0015 0.0058 0.0005 145 HIS 12 N 0.0036 0.0053 0.0023 146 HIS 12 HN 0.0058 0.0043 0.0017 147 HIS 12 CA 0.0027 0.0051 0.0021 148 HIS 12 HA 0.0022 0.0072 0.0037 149 HIS 12 CB 0.0056 0.0036 0.0012 150 HIS 12 HB1 0.0047 0.0032 0.0008 151 HIS 12 HB2 0.0064 0.0017 -0.0003 152 HIS 12 CD2 0.0108 0.0053 0.0032 153 HIS 12 HD2 0.0104 0.0044 0.0025 154 HIS 12 CG 0.0088 0.0051 0.0028 155 HIS 12 NE2 0.0133 0.0070 0.0049 156 HIS 12 HE2 0.0152 0.0075 0.0056 157 HIS 12 ND1 0.0102 0.0066 0.0042 158 HIS 12 HD1 0.0093 0.0068 0.0042 159 HIS 12 CE1 0.0129 0.0077 0.0054 160 HIS 12 HE1 0.0144 0.0091 0.0068 161 HIS 12 C -0.0007 0.0037 0.0005 162 HIS 12 O -0.0015 0.0018 -0.0011 163 PHE 13 N -0.0000 0.0018 -0.0060 164 PHE 13 HN 0.0002 0.0035 -0.0053 165 PHE 13 CA -0.0023 0.0005 -0.0053 166 PHE 13 HA -0.0025 -0.0009 -0.0058 167 PHE 13 CB -0.0039 0.0020 -0.0036 168 PHE 13 HB1 -0.0056 0.0010 -0.0031 169 PHE 13 HB2 -0.0038 0.0034 -0.0030 170 PHE 13 CG -0.0033 0.0032 -0.0034 171 PHE 13 CD1 -0.0033 0.0018 -0.0040 172 PHE 13 HD1 -0.0037 -0.0000 -0.0046 173 PHE 13 CE1 -0.0027 0.0028 -0.0039 174 PHE 13 HE1 -0.0026 0.0018 -0.0044 175 PHE 13 CZ -0.0020 0.0052 -0.0032 176 PHE 13 HZ -0.0015 0.0060 -0.0031 177 PHE 13 CD2 -0.0026 0.0056 -0.0026 178 PHE 13 HD2 -0.0026 0.0066 -0.0022 179 PHE 13 CE2 -0.0020 0.0066 -0.0025 180 PHE 13 HE2 -0.0015 0.0084 -0.0020 181 PHE 13 C -0.0028 -0.0004 -0.0054 182 PHE 13 O -0.0019 0.0007 -0.0054 183 LEU 14 N -0.0037 -0.0017 -0.0043 184 LEU 14 HN -0.0033 -0.0006 -0.0042 185 LEU 14 CA -0.0042 -0.0026 -0.0048 186 LEU 14 HA -0.0045 -0.0037 -0.0044 187 LEU 14 CB -0.0039 -0.0021 -0.0043 188 LEU 14 HB1 -0.0042 -0.0028 -0.0047 189 LEU 14 HB2 -0.0036 -0.0010 -0.0048 190 LEU 14 CG -0.0035 -0.0021 -0.0026 191 LEU 14 HG -0.0031 -0.0013 -0.0021 192 LEU 14 CD1 -0.0032 -0.0017 -0.0021 193 LEU 14 HD11 -0.0036 -0.0025 -0.0025 194 LEU 14 HD12 -0.0029 -0.0017 -0.0009 195 LEU 14 HD13 -0.0029 -0.0006 -0.0027 196 LEU 14 CD2 -0.0038 -0.0036 -0.0017 197 LEU 14 HD21 -0.0040 -0.0039 -0.0019 198 LEU 14 HD22 -0.0035 -0.0036 -0.0005 199 LEU 14 HD23 -0.0043 -0.0045 -0.0022 200 LEU 14 C -0.0046 -0.0026 -0.0066 201 LEU 14 O -0.0043 -0.0014 -0.0074 202 SER 15 N -0.0040 -0.0027 -0.0090 203 SER 15 HN -0.0037 -0.0039 -0.0085 204 SER 15 CA -0.0053 -0.0021 -0.0104 205 SER 15 HA -0.0057 -0.0012 -0.0110 206 SER 15 CB -0.0052 -0.0011 -0.0105 207 SER 15 HB1 -0.0062 -0.0009 -0.0115 208 SER 15 HB2 -0.0047 -0.0019 -0.0098 209 SER 15 OG -0.0044 0.0008 -0.0102 210 SER 15 HG1 -0.0037 0.0007 -0.0095 211 SER 15 C -0.0065 -0.0038 -0.0111 212 SER 15 O -0.0062 -0.0054 -0.0105 213 ALA 16 N -0.0051 -0.0051 -0.0137 214 ALA 16 HN -0.0042 -0.0045 -0.0148 215 ALA 16 CA -0.0066 -0.0057 -0.0132 216 ALA 16 HA -0.0073 -0.0062 -0.0120 217 ALA 16 CB -0.0055 -0.0055 -0.0126 218 ALA 16 HB1 -0.0044 -0.0054 -0.0113 219 ALA 16 HB2 -0.0047 -0.0049 -0.0138 220 ALA 16 HB3 -0.0066 -0.0060 -0.0121 221 ALA 16 C -0.0081 -0.0058 -0.0150 222 ALA 16 O -0.0076 -0.0052 -0.0167 223 GLU 17 N -0.0108 -0.0058 -0.0160 224 GLU 17 HN -0.0110 -0.0069 -0.0143 225 GLU 17 CA -0.0128 -0.0065 -0.0181 226 GLU 17 HA -0.0126 -0.0053 -0.0200 227 GLU 17 CB -0.0136 -0.0071 -0.0181 228 GLU 17 HB1 -0.0154 -0.0082 -0.0191 229 GLU 17 HB2 -0.0133 -0.0080 -0.0160 230 GLU 17 CG -0.0124 -0.0054 -0.0194 231 GLU 17 HG1 -0.0105 -0.0044 -0.0183 232 GLU 17 HG2 -0.0126 -0.0046 -0.0215 233 GLU 17 CD -0.0133 -0.0064 -0.0192 234 GLU 17 OE1 -0.0121 -0.0055 -0.0187 235 GLU 17 OE2 -0.0154 -0.0081 -0.0192 236 GLU 17 C -0.0148 -0.0083 -0.0178 237 GLU 17 O -0.0152 -0.0098 -0.0157 238 GLY 18 N -0.0151 -0.0076 -0.0191 239 GLY 18 HN -0.0135 -0.0079 -0.0215 240 GLY 18 CA -0.0172 -0.0076 -0.0173 241 GLY 18 HA1 -0.0203 -0.0082 -0.0175 242 GLY 18 HA2 -0.0162 -0.0078 -0.0190 243 GLY 18 C -0.0163 -0.0066 -0.0130 244 GLY 18 O -0.0131 -0.0058 -0.0121 245 GLU 19 N -0.0166 -0.0058 -0.0128 246 GLU 19 HN -0.0188 -0.0056 -0.0140 247 GLU 19 CA -0.0165 -0.0054 -0.0089 248 GLU 19 HA -0.0144 -0.0056 -0.0077 249 GLU 19 CB -0.0201 -0.0048 -0.0072 250 GLU 19 HB1 -0.0200 -0.0045 -0.0043 251 GLU 19 HB2 -0.0223 -0.0046 -0.0085 252 GLU 19 CG -0.0211 -0.0046 -0.0076 253 GLU 19 HG1 -0.0214 -0.0049 -0.0104 254 GLU 19 HG2 -0.0191 -0.0048 -0.0062 255 GLU 19 CD -0.0247 -0.0040 -0.0058 256 GLU 19 OE1 -0.0254 -0.0036 -0.0028 257 GLU 19 OE2 -0.0268 -0.0038 -0.0073 258 GLU 19 C -0.0158 -0.0054 -0.0081 259 GLU 19 O -0.0161 -0.0051 -0.0050 260 ALA 20 N -0.0133 -0.0071 -0.0102 261 ALA 20 HN -0.0132 -0.0068 -0.0115 262 ALA 20 CA -0.0127 -0.0072 -0.0093 263 ALA 20 HA -0.0123 -0.0074 -0.0080 264 ALA 20 CB -0.0141 -0.0075 -0.0092 265 ALA 20 HB1 -0.0136 -0.0076 -0.0084 266 ALA 20 HB2 -0.0153 -0.0079 -0.0086 267 ALA 20 HB3 -0.0145 -0.0073 -0.0106 268 ALA 20 C -0.0110 -0.0066 -0.0101 269 ALA 20 O -0.0105 -0.0062 -0.0115 270 VAL 21 N -0.0090 -0.0071 -0.0085 271 VAL 21 HN -0.0093 -0.0074 -0.0076 272 VAL 21 CA -0.0079 -0.0065 -0.0087 273 VAL 21 HA -0.0076 -0.0062 -0.0098 274 VAL 21 CB -0.0067 -0.0062 -0.0077 275 VAL 21 HB -0.0070 -0.0065 -0.0066 276 VAL 21 CG1 -0.0056 -0.0056 -0.0080 277 VAL 21 HG11 -0.0057 -0.0057 -0.0079 278 VAL 21 HG12 -0.0053 -0.0053 -0.0091 279 VAL 21 HG13 -0.0047 -0.0054 -0.0073 280 VAL 21 CG2 -0.0065 -0.0061 -0.0078 281 VAL 21 HG21 -0.0056 -0.0058 -0.0072 282 VAL 21 HG22 -0.0063 -0.0058 -0.0089 283 VAL 21 HG23 -0.0073 -0.0065 -0.0075 284 VAL 21 C -0.0083 -0.0068 -0.0084 285 VAL 21 O -0.0089 -0.0072 -0.0075 286 LYS 22 N -0.0068 -0.0075 -0.0084 287 LYS 22 HN -0.0069 -0.0059 -0.0094 288 LYS 22 CA -0.0059 -0.0080 -0.0068 289 LYS 22 HA -0.0056 -0.0094 -0.0057 290 LYS 22 CB -0.0067 -0.0085 -0.0078 291 LYS 22 HB1 -0.0078 -0.0101 -0.0086 292 LYS 22 HB2 -0.0061 -0.0092 -0.0066 293 LYS 22 CG -0.0071 -0.0065 -0.0094 294 LYS 22 HG1 -0.0062 -0.0054 -0.0085 295 LYS 22 HG2 -0.0071 -0.0053 -0.0101 296 LYS 22 CD -0.0085 -0.0072 -0.0112 297 LYS 22 HD1 -0.0087 -0.0055 -0.0123 298 LYS 22 HD2 -0.0094 -0.0083 -0.0121 299 LYS 22 CE -0.0086 -0.0085 -0.0107 300 LYS 22 HE1 -0.0086 -0.0103 -0.0098 301 LYS 22 HE2 -0.0076 -0.0075 -0.0097 302 LYS 22 NZ -0.0099 -0.0087 -0.0126 303 LYS 22 HZ1 -0.0099 -0.0093 -0.0124 304 LYS 22 HZ2 -0.0109 -0.0096 -0.0136 305 LYS 22 HZ3 -0.0099 -0.0070 -0.0135 306 LYS 22 C -0.0045 -0.0058 -0.0058 307 LYS 22 O -0.0044 -0.0038 -0.0066 308 THR 23 N -0.0012 -0.0055 -0.0034 309 THR 23 HN -0.0007 -0.0072 -0.0030 310 THR 23 CA -0.0001 -0.0035 -0.0020 311 THR 23 HA -0.0006 -0.0021 -0.0024 312 THR 23 CB 0.0017 -0.0044 -0.0001 313 THR 23 HB 0.0022 -0.0058 0.0003 314 THR 23 OG1 0.0017 -0.0054 -0.0002 315 THR 23 HG1 0.0028 -0.0061 0.0010 316 THR 23 CG2 0.0028 -0.0022 0.0013 317 THR 23 HG21 0.0041 -0.0028 0.0026 318 THR 23 HG22 0.0030 -0.0014 0.0017 319 THR 23 HG23 0.0022 -0.0007 0.0009 320 THR 23 C -0.0000 -0.0023 -0.0018 321 THR 23 O -0.0000 -0.0036 -0.0019 322 HIS 24 N 0.0071 0.0037 -0.0056 323 HIS 24 HN 0.0048 0.0030 -0.0062 324 HIS 24 CA 0.0077 0.0068 -0.0022 325 HIS 24 HA 0.0109 0.0073 -0.0018 326 HIS 24 CB 0.0039 0.0078 -0.0009 327 HIS 24 HB1 0.0007 0.0073 -0.0013 328 HIS 24 HB2 0.0041 0.0065 -0.0023 329 HIS 24 CD2 0.0007 0.0129 0.0049 330 HIS 24 HD2 -0.0029 0.0125 0.0046 331 HIS 24 CG 0.0041 0.0110 0.0027 332 HIS 24 NE2 0.0027 0.0155 0.0077 333 HIS 24 HE2 0.0011 0.0173 0.0098 334 HIS 24 ND1 0.0081 0.0125 0.0041 335 HIS 24 HD1 0.0111 0.0116 0.0030 336 HIS 24 CE1 0.0071 0.0152 0.0071 337 HIS 24 HE1 0.0095 0.0169 0.0089 338 HIS 24 C 0.0078 0.0087 -0.0001 339 HIS 24 O 0.0053 0.0081 -0.0006 340 HIS 25 N 0.0089 0.0096 0.0039 341 HIS 25 HN 0.0106 0.0113 0.0045 342 HIS 25 CA 0.0113 0.0129 0.0054 343 HIS 25 HA 0.0124 0.0100 0.0033 344 HIS 25 CB 0.0175 0.0170 0.0065 345 HIS 25 HB1 0.0216 0.0145 0.0039 346 HIS 25 HB2 0.0190 0.0198 0.0078 347 HIS 25 CD2 0.0156 0.0263 0.0127 348 HIS 25 HD2 0.0146 0.0292 0.0148 349 HIS 25 CG 0.0167 0.0208 0.0090 350 HIS 25 NE2 0.0158 0.0277 0.0135 351 HIS 25 HE2 0.0149 0.0314 0.0161 352 HIS 25 ND1 0.0178 0.0187 0.0074 353 HIS 25 HD1 0.0188 0.0148 0.0047 354 HIS 25 CE1 0.0171 0.0229 0.0103 355 HIS 25 HE1 0.0175 0.0227 0.0100 356 HIS 25 C 0.0061 0.0163 0.0088 357 HIS 25 O 0.0064 0.0177 0.0096 358 GLY 26 N 0.0122 0.0186 0.0048 359 GLY 26 HN 0.0124 0.0173 0.0039 360 GLY 26 CA 0.0075 0.0215 0.0074 361 GLY 26 HA1 0.0053 0.0200 0.0066 362 GLY 26 HA2 0.0049 0.0214 0.0077 363 GLY 26 C 0.0091 0.0265 0.0107 364 GLY 26 O 0.0135 0.0285 0.0116 365 HIS 27 N 0.0042 0.0255 0.0201 366 HIS 27 HN -0.0004 0.0235 0.0183 367 HIS 27 CA 0.0034 0.0280 0.0274 368 HIS 27 HA -0.0019 0.0267 0.0279 369 HIS 27 CB 0.0091 0.0304 0.0295 370 HIS 27 HB1 0.0077 0.0321 0.0351 371 HIS 27 HB2 0.0147 0.0318 0.0292 372 HIS 27 CD2 0.0147 0.0284 0.0202 373 HIS 27 HD2 0.0202 0.0294 0.0188 374 HIS 27 CG 0.0093 0.0286 0.0248 375 HIS 27 NE2 0.0118 0.0264 0.0171 376 HIS 27 HE2 0.0142 0.0256 0.0131 377 HIS 27 ND1 0.0030 0.0269 0.0247 378 HIS 27 HD1 -0.0018 0.0267 0.0277 379 HIS 27 CE1 0.0048 0.0256 0.0200 380 HIS 27 HE1 0.0010 0.0240 0.0185 381 HIS 27 C 0.0028 0.0296 0.0321 382 HIS 27 O 0.0071 0.0303 0.0308 383 HIS 28 N 0.0010 0.0275 0.0569 384 HIS 28 HN -0.0048 0.0261 0.0580 385 HIS 28 CA 0.0008 0.0284 0.0636 386 HIS 28 HA -0.0063 0.0272 0.0684 387 HIS 28 CB 0.0093 0.0321 0.0720 388 HIS 28 HB1 0.0081 0.0326 0.0774 389 HIS 28 HB2 0.0081 0.0325 0.0770 390 HIS 28 CD2 0.0279 0.0369 0.0707 391 HIS 28 HD2 0.0272 0.0374 0.0754 392 HIS 28 CG 0.0205 0.0345 0.0682 393 HIS 28 NE2 0.0374 0.0388 0.0662 394 HIS 28 HE2 0.0441 0.0407 0.0668 395 HIS 28 ND1 0.0256 0.0350 0.0622 396 HIS 28 HD1 0.0225 0.0337 0.0592 397 HIS 28 CE1 0.0356 0.0376 0.0612 398 HIS 28 HE1 0.0412 0.0384 0.0563 399 HIS 28 C -0.0006 0.0273 0.0585 400 HIS 28 O -0.0052 0.0268 0.0635 401 ASP 29 N 0.0035 0.0277 0.0276 402 ASP 29 HN 0.0069 0.0273 0.0267 403 ASP 29 CA 0.0025 0.0263 0.0227 404 ASP 29 HA 0.0033 0.0269 0.0249 405 ASP 29 CB 0.0076 0.0246 0.0174 406 ASP 29 HB1 0.0069 0.0235 0.0136 407 ASP 29 HB2 0.0072 0.0240 0.0154 408 ASP 29 CG 0.0146 0.0251 0.0201 409 ASP 29 OD1 0.0192 0.0240 0.0168 410 ASP 29 OD2 0.0153 0.0265 0.0252 411 ASP 29 C -0.0046 0.0258 0.0201 412 ASP 29 O -0.0077 0.0257 0.0191 413 HIS 30 N 0.0098 0.0261 0.0253 414 HIS 30 HN 0.0167 0.0285 0.0293 415 HIS 30 CA -0.0043 0.0219 0.0203 416 HIS 30 HA -0.0125 0.0200 0.0211 417 HIS 30 CB -0.0100 0.0219 0.0298 418 HIS 30 HB1 -0.0211 0.0186 0.0261 419 HIS 30 HB2 -0.0022 0.0237 0.0285 420 HIS 30 CD2 -0.0042 0.0277 0.0581 421 HIS 30 HD2 0.0045 0.0299 0.0583 422 HIS 30 CG -0.0115 0.0240 0.0463 423 HIS 30 NE2 -0.0101 0.0281 0.0707 424 HIS 30 HE2 -0.0068 0.0306 0.0813 425 HIS 30 ND1 -0.0220 0.0222 0.0512 426 HIS 30 HD1 -0.0291 0.0195 0.0449 427 HIS 30 CE1 -0.0207 0.0248 0.0659 428 HIS 30 HE1 -0.0272 0.0243 0.0735 429 HIS 30 C -0.0027 0.0198 0.0040 430 HIS 30 O 0.0083 0.0217 -0.0011 431 HIS 31 N -0.0054 0.0041 -0.0092 432 HIS 31 HN -0.0069 0.0049 -0.0083 433 HIS 31 CA -0.0051 0.0036 -0.0112 434 HIS 31 HA -0.0033 0.0028 -0.0110 435 HIS 31 CB -0.0067 0.0044 -0.0108 436 HIS 31 HB1 -0.0067 0.0040 -0.0124 437 HIS 31 HB2 -0.0085 0.0052 -0.0107 438 HIS 31 CD2 -0.0065 0.0052 -0.0061 439 HIS 31 HD2 -0.0076 0.0059 -0.0053 440 HIS 31 CG -0.0059 0.0045 -0.0085 441 HIS 31 NE2 -0.0055 0.0050 -0.0048 442 HIS 31 HE2 -0.0055 0.0054 -0.0029 443 HIS 31 ND1 -0.0046 0.0038 -0.0087 444 HIS 31 HD1 -0.0039 0.0032 -0.0102 445 HIS 31 CE1 -0.0044 0.0041 -0.0064 446 HIS 31 HE1 -0.0034 0.0038 -0.0059 447 HIS 31 C -0.0056 0.0033 -0.0139 448 HIS 31 O -0.0070 0.0038 -0.0145 449 THR 32 N -0.0010 -0.0025 -0.0151 450 THR 32 HN -0.0009 -0.0027 -0.0146 451 THR 32 CA -0.0011 -0.0031 -0.0143 452 THR 32 HA -0.0018 -0.0030 -0.0149 453 THR 32 CB -0.0018 -0.0041 -0.0132 454 THR 32 HB -0.0011 -0.0042 -0.0125 455 THR 32 OG1 -0.0031 -0.0044 -0.0137 456 THR 32 HG1 -0.0031 -0.0039 -0.0145 457 THR 32 CG2 -0.0020 -0.0047 -0.0124 458 THR 32 HG21 -0.0026 -0.0055 -0.0116 459 THR 32 HG22 -0.0011 -0.0045 -0.0119 460 THR 32 HG23 -0.0027 -0.0046 -0.0131 461 THR 32 C 0.0003 -0.0027 -0.0137 462 THR 32 O 0.0012 -0.0026 -0.0130 463 HIS 33 N 0.0053 -0.0039 -0.0119 464 HIS 33 HN 0.0050 -0.0042 -0.0130 465 HIS 33 CA 0.0059 -0.0026 -0.0115 466 HIS 33 HA 0.0062 -0.0022 -0.0103 467 HIS 33 CB 0.0062 -0.0013 -0.0127 468 HIS 33 HB1 0.0066 -0.0003 -0.0125 469 HIS 33 HB2 0.0059 -0.0016 -0.0139 470 HIS 33 CD2 0.0063 -0.0012 -0.0121 471 HIS 33 HD2 0.0061 -0.0020 -0.0111 472 HIS 33 CG 0.0063 -0.0008 -0.0129 473 HIS 33 NE2 0.0065 -0.0005 -0.0128 474 HIS 33 HE2 0.0065 -0.0006 -0.0126 475 HIS 33 ND1 0.0066 0.0003 -0.0141 476 HIS 33 HD1 0.0067 0.0008 -0.0149 477 HIS 33 CE1 0.0066 0.0004 -0.0140 478 HIS 33 HE1 0.0068 0.0011 -0.0149 479 HIS 33 C 0.0057 -0.0029 -0.0113 480 HIS 33 O 0.0053 -0.0036 -0.0124 481 PHE 34 N 0.0070 -0.0054 -0.0096 482 PHE 34 HN 0.0075 -0.0054 -0.0100 483 PHE 34 CA 0.0068 -0.0052 -0.0072 484 PHE 34 HA 0.0056 -0.0052 -0.0069 485 PHE 34 CB 0.0060 -0.0051 -0.0058 486 PHE 34 HB1 0.0061 -0.0049 -0.0040 487 PHE 34 HB2 0.0071 -0.0051 -0.0062 488 PHE 34 CG 0.0036 -0.0052 -0.0064 489 PHE 34 CD1 0.0018 -0.0051 -0.0055 490 PHE 34 HD1 0.0022 -0.0050 -0.0046 491 PHE 34 CE1 -0.0005 -0.0052 -0.0059 492 PHE 34 HE1 -0.0018 -0.0051 -0.0053 493 PHE 34 CZ -0.0010 -0.0053 -0.0072 494 PHE 34 HZ -0.0028 -0.0054 -0.0075 495 PHE 34 CD2 0.0030 -0.0053 -0.0076 496 PHE 34 HD2 0.0043 -0.0053 -0.0082 497 PHE 34 CE2 0.0007 -0.0054 -0.0080 498 PHE 34 HE2 0.0003 -0.0054 -0.0090 499 PHE 34 C 0.0091 -0.0051 -0.0063 500 PHE 34 O 0.0109 -0.0051 -0.0066 501 HIS 35 N 0.0118 -0.0106 -0.0053 502 HIS 35 HN 0.0094 -0.0105 -0.0050 503 HIS 35 CA 0.0129 -0.0116 -0.0041 504 HIS 35 HA 0.0154 -0.0114 -0.0048 505 HIS 35 CB 0.0107 -0.0108 -0.0048 506 HIS 35 HB1 0.0112 -0.0118 -0.0035 507 HIS 35 HB2 0.0081 -0.0108 -0.0043 508 HIS 35 CD2 0.0098 -0.0070 -0.0097 509 HIS 35 HD2 0.0079 -0.0067 -0.0098 510 HIS 35 CG 0.0113 -0.0088 -0.0076 511 HIS 35 NE2 0.0110 -0.0054 -0.0120 512 HIS 35 HE2 0.0103 -0.0040 -0.0138 513 HIS 35 ND1 0.0133 -0.0083 -0.0086 514 HIS 35 HD1 0.0147 -0.0093 -0.0075 515 HIS 35 CE1 0.0131 -0.0063 -0.0112 516 HIS 35 HE1 0.0144 -0.0055 -0.0125 517 HIS 35 C 0.0128 -0.0138 -0.0012 518 HIS 35 O 0.0103 -0.0145 0.0001 519 VAL 36 N 0.0127 -0.0180 -0.0026 520 VAL 36 HN 0.0128 -0.0198 -0.0034 521 VAL 36 CA 0.0127 -0.0171 -0.0021 522 VAL 36 HA 0.0121 -0.0150 -0.0022 523 VAL 36 CB 0.0122 -0.0184 -0.0040 524 VAL 36 HB 0.0127 -0.0206 -0.0040 525 VAL 36 CG1 0.0122 -0.0175 -0.0034 526 VAL 36 HG11 0.0132 -0.0182 -0.0016 527 VAL 36 HG12 0.0118 -0.0153 -0.0033 528 VAL 36 HG13 0.0118 -0.0183 -0.0049 529 VAL 36 CG2 0.0109 -0.0177 -0.0066 530 VAL 36 HG21 0.0103 -0.0156 -0.0067 531 VAL 36 HG22 0.0108 -0.0183 -0.0071 532 VAL 36 HG23 0.0105 -0.0187 -0.0080 533 VAL 36 C 0.0139 -0.0177 0.0005 534 VAL 36 O 0.0148 -0.0199 0.0011 535 GLU 37 N 0.0134 -0.0203 0.0032 536 GLU 37 HN 0.0116 -0.0175 0.0027 537 GLU 37 CA 0.0155 -0.0209 0.0076 538 GLU 37 HA 0.0173 -0.0239 0.0077 539 GLU 37 CB 0.0150 -0.0182 0.0100 540 GLU 37 HB1 0.0132 -0.0149 0.0102 541 GLU 37 HB2 0.0146 -0.0188 0.0081 542 GLU 37 CG 0.0173 -0.0190 0.0146 543 GLU 37 HG1 0.0191 -0.0222 0.0144 544 GLU 37 HG2 0.0177 -0.0180 0.0167 545 GLU 37 CD 0.0168 -0.0167 0.0164 546 GLU 37 OE1 0.0152 -0.0130 0.0177 547 GLU 37 OE2 0.0178 -0.0186 0.0163 548 GLU 37 C 0.0158 -0.0199 0.0096 549 GLU 37 O 0.0139 -0.0169 0.0090 550 ASN 38 N 0.0182 -0.0285 0.0140 551 ASN 38 HN 0.0204 -0.0328 0.0159 552 ASN 38 CA 0.0188 -0.0272 0.0166 553 ASN 38 HA 0.0162 -0.0246 0.0122 554 ASN 38 CB 0.0216 -0.0349 0.0171 555 ASN 38 HB1 0.0203 -0.0376 0.0112 556 ASN 38 HB2 0.0224 -0.0339 0.0199 557 ASN 38 CG 0.0252 -0.0405 0.0213 558 ASN 38 OD1 0.0273 -0.0392 0.0281 559 ASN 38 ND2 0.0260 -0.0472 0.0173 560 ASN 38 HD21 0.0283 -0.0509 0.0202 561 ASN 38 HD22 0.0243 -0.0484 0.0119 562 ASN 38 C 0.0195 -0.0215 0.0237 563 ASN 38 O 0.0211 -0.0207 0.0287 564 HIS 39 N 0.0181 -0.0207 0.0196 565 HIS 39 HN 0.0172 -0.0212 0.0171 566 HIS 39 CA 0.0177 -0.0163 0.0233 567 HIS 39 HA 0.0197 -0.0171 0.0268 568 HIS 39 CB 0.0149 -0.0120 0.0220 569 HIS 39 HB1 0.0143 -0.0085 0.0243 570 HIS 39 HB2 0.0130 -0.0117 0.0181 571 HIS 39 CD2 0.0148 -0.0140 0.0196 572 HIS 39 HD2 0.0139 -0.0158 0.0157 573 HIS 39 CG 0.0155 -0.0123 0.0228 574 HIS 39 NE2 0.0157 -0.0133 0.0222 575 HIS 39 HE2 0.0158 -0.0147 0.0211 576 HIS 39 ND1 0.0167 -0.0105 0.0274 577 HIS 39 HD1 0.0173 -0.0090 0.0304 578 HIS 39 CE1 0.0168 -0.0112 0.0269 579 HIS 39 HE1 0.0177 -0.0103 0.0299 580 HIS 39 C 0.0173 -0.0150 0.0239 581 HIS 39 O 0.0156 -0.0108 0.0247 582 GLY 40 N 0.0205 -0.0242 0.0281 583 GLY 40 HN 0.0223 -0.0297 0.0277 584 GLY 40 CA 0.0201 -0.0234 0.0277 585 GLY 40 HA1 0.0192 -0.0176 0.0307 586 GLY 40 HA2 0.0228 -0.0284 0.0304 587 GLY 40 C 0.0171 -0.0241 0.0192 588 GLY 40 O 0.0169 -0.0290 0.0141 589 GLY 41 N 0.0098 -0.0142 0.0123 590 GLY 41 HN 0.0112 -0.0102 0.0149 591 GLY 41 CA 0.0060 -0.0141 0.0054 592 GLY 41 HA1 0.0053 -0.0099 0.0043 593 GLY 41 HA2 0.0053 -0.0195 0.0039 594 GLY 41 C 0.0036 -0.0125 0.0012 595 GLY 41 O 0.0005 -0.0143 -0.0045 596 LYS 42 N -0.0018 -0.0069 -0.0016 597 LYS 42 HN -0.0001 -0.0063 0.0005 598 LYS 42 CA -0.0022 -0.0065 -0.0024 599 LYS 42 HA -0.0041 -0.0080 -0.0043 600 LYS 42 CB -0.0018 -0.0025 -0.0034 601 LYS 42 HB1 -0.0016 -0.0024 -0.0032 602 LYS 42 HB2 -0.0001 -0.0009 -0.0017 603 LYS 42 CG -0.0038 -0.0010 -0.0067 604 LYS 42 HG1 -0.0040 -0.0011 -0.0069 605 LYS 42 HG2 -0.0054 -0.0029 -0.0082 606 LYS 42 CD -0.0035 0.0028 -0.0079 607 LYS 42 HD1 -0.0052 0.0034 -0.0104 608 LYS 42 HD2 -0.0033 0.0027 -0.0075 609 LYS 42 CE -0.0015 0.0060 -0.0065 610 LYS 42 HE1 -0.0015 0.0086 -0.0074 611 LYS 42 HE2 0.0002 0.0055 -0.0040 612 LYS 42 NZ -0.0019 0.0065 -0.0072 613 LYS 42 HZ1 -0.0007 0.0088 -0.0064 614 LYS 42 HZ2 -0.0036 0.0067 -0.0095 615 LYS 42 HZ3 -0.0018 0.0042 -0.0061 616 LYS 42 C -0.0009 -0.0086 0.0002 617 LYS 42 O 0.0011 -0.0086 0.0029 618 VAL 43 N 0.0037 -0.0072 0.0003 619 VAL 43 HN 0.0024 -0.0069 -0.0021 620 VAL 43 CA 0.0045 -0.0088 0.0011 621 VAL 43 HA 0.0060 -0.0099 0.0034 622 VAL 43 CB 0.0040 -0.0119 -0.0016 623 VAL 43 HB 0.0049 -0.0132 -0.0006 624 VAL 43 CG1 0.0046 -0.0148 -0.0020 625 VAL 43 HG11 0.0044 -0.0172 -0.0036 626 VAL 43 HG12 0.0061 -0.0156 0.0005 627 VAL 43 HG13 0.0038 -0.0137 -0.0031 628 VAL 43 CG2 0.0020 -0.0106 -0.0049 629 VAL 43 HG21 0.0017 -0.0129 -0.0068 630 VAL 43 HG22 0.0011 -0.0091 -0.0059 631 VAL 43 HG23 0.0016 -0.0087 -0.0047 632 VAL 43 C 0.0040 -0.0059 0.0015 633 VAL 43 O 0.0026 -0.0030 0.0005 634 ALA 44 N 0.0079 -0.0106 0.0058 635 ALA 44 HN 0.0093 -0.0128 0.0065 636 ALA 44 CA 0.0068 -0.0082 0.0058 637 ALA 44 HA 0.0052 -0.0059 0.0050 638 ALA 44 CB 0.0081 -0.0073 0.0094 639 ALA 44 HB1 0.0085 -0.0061 0.0113 640 ALA 44 HB2 0.0097 -0.0096 0.0103 641 ALA 44 HB3 0.0072 -0.0054 0.0094 642 ALA 44 C 0.0065 -0.0102 0.0033 643 ALA 44 O 0.0078 -0.0134 0.0029 644 LEU 45 N 0.0052 -0.0069 0.0007 645 LEU 45 HN 0.0043 -0.0051 0.0010 646 LEU 45 CA 0.0045 -0.0086 -0.0012 647 LEU 45 HA 0.0053 -0.0104 -0.0016 648 LEU 45 CB 0.0021 -0.0079 -0.0031 649 LEU 45 HB1 0.0016 -0.0091 -0.0045 650 LEU 45 HB2 0.0013 -0.0060 -0.0027 651 LEU 45 CG 0.0015 -0.0077 -0.0037 652 LEU 45 HG 0.0020 -0.0065 -0.0023 653 LEU 45 CD1 -0.0009 -0.0067 -0.0053 654 LEU 45 HD11 -0.0013 -0.0066 -0.0057 655 LEU 45 HD12 -0.0016 -0.0049 -0.0048 656 LEU 45 HD13 -0.0015 -0.0079 -0.0068 657 LEU 45 CD2 0.0025 -0.0102 -0.0044 658 LEU 45 HD21 0.0027 -0.0117 -0.0052 659 LEU 45 HD22 0.0040 -0.0105 -0.0030 660 LEU 45 HD23 0.0015 -0.0104 -0.0054 661 LEU 45 C 0.0049 -0.0087 -0.0009 662 LEU 45 O 0.0042 -0.0069 -0.0004 663 LYS 46 N 0.0061 -0.0099 -0.0015 664 LYS 46 HN 0.0077 -0.0115 -0.0021 665 LYS 46 CA 0.0054 -0.0094 -0.0017 666 LYS 46 HA 0.0036 -0.0076 -0.0016 667 LYS 46 CB 0.0069 -0.0098 0.0008 668 LYS 46 HB1 0.0069 -0.0090 0.0030 669 LYS 46 HB2 0.0060 -0.0089 0.0009 670 LYS 46 CG 0.0095 -0.0122 0.0007 671 LYS 46 HG1 0.0095 -0.0130 -0.0014 672 LYS 46 HG2 0.0104 -0.0132 0.0004 673 LYS 46 CD 0.0108 -0.0124 0.0035 674 LYS 46 HD1 0.0110 -0.0118 0.0054 675 LYS 46 HD2 0.0097 -0.0112 0.0039 676 LYS 46 CE 0.0133 -0.0147 0.0035 677 LYS 46 HE1 0.0132 -0.0152 0.0017 678 LYS 46 HE2 0.0145 -0.0159 0.0030 679 LYS 46 NZ 0.0144 -0.0146 0.0065 680 LYS 46 HZ1 0.0151 -0.0147 0.0079 681 LYS 46 HZ2 0.0158 -0.0159 0.0064 682 LYS 46 HZ3 0.0131 -0.0131 0.0074 683 LYS 46 C 0.0055 -0.0105 -0.0048 684 LYS 46 O 0.0067 -0.0123 -0.0064 685 THR 47 N 0.0035 -0.0074 -0.0067 686 THR 47 HN 0.0022 -0.0072 -0.0060 687 THR 47 CA 0.0036 -0.0078 -0.0092 688 THR 47 HA 0.0041 -0.0079 -0.0096 689 THR 47 CB 0.0012 -0.0076 -0.0103 690 THR 47 HB 0.0012 -0.0078 -0.0121 691 THR 47 OG1 0.0004 -0.0074 -0.0100 692 THR 47 HG1 -0.0012 -0.0073 -0.0106 693 THR 47 CG2 -0.0006 -0.0072 -0.0092 694 THR 47 HG21 -0.0008 -0.0069 -0.0073 695 THR 47 HG22 -0.0023 -0.0071 -0.0100 696 THR 47 HG23 -0.0000 -0.0073 -0.0092 697 THR 47 C 0.0053 -0.0081 -0.0102 698 THR 47 O 0.0063 -0.0081 -0.0091 699 HIS 48 N 0.0048 -0.0057 -0.0112 700 HIS 48 HN 0.0044 -0.0056 -0.0120 701 HIS 48 CA 0.0059 -0.0053 -0.0136 702 HIS 48 HA 0.0081 -0.0053 -0.0129 703 HIS 48 CB 0.0062 -0.0049 -0.0166 704 HIS 48 HB1 0.0079 -0.0049 -0.0164 705 HIS 48 HB2 0.0071 -0.0046 -0.0185 706 HIS 48 CD2 0.0015 -0.0045 -0.0203 707 HIS 48 HD2 0.0019 -0.0042 -0.0220 708 HIS 48 CG 0.0032 -0.0048 -0.0177 709 HIS 48 NE2 -0.0009 -0.0046 -0.0202 710 HIS 48 HE2 -0.0026 -0.0044 -0.0219 711 HIS 48 ND1 0.0019 -0.0051 -0.0161 712 HIS 48 HD1 0.0027 -0.0053 -0.0142 713 HIS 48 CE1 -0.0006 -0.0049 -0.0177 714 HIS 48 HE1 -0.0021 -0.0050 -0.0171 715 HIS 48 C 0.0038 -0.0053 -0.0141 716 HIS 48 O 0.0048 -0.0051 -0.0150 717 CYS 49 N 0.0056 -0.0084 -0.0149 718 CYS 49 HN 0.0040 -0.0082 -0.0143 719 CYS 49 CA 0.0047 -0.0084 -0.0150 720 CYS 49 HA 0.0062 -0.0089 -0.0164 721 CYS 49 CB 0.0014 -0.0087 -0.0161 722 CYS 49 HB1 -0.0001 -0.0081 -0.0145 723 CYS 49 HB2 0.0012 -0.0094 -0.0181 724 CYS 49 SG 0.0001 -0.0089 -0.0168 725 CYS 49 HG1 0.0013 -0.0081 -0.0144 726 CYS 49 C 0.0050 -0.0074 -0.0119 727 CYS 49 O 0.0043 -0.0072 -0.0114 728 GLY 50 N 0.0068 -0.0094 -0.0069 729 GLY 50 HN 0.0079 -0.0098 -0.0081 730 GLY 50 CA 0.0072 -0.0098 -0.0037 731 GLY 50 HA1 0.0073 -0.0099 -0.0030 732 GLY 50 HA2 0.0091 -0.0106 -0.0033 733 GLY 50 C 0.0049 -0.0089 -0.0019 734 GLY 50 O 0.0045 -0.0090 0.0008 735 LYS 51 N 0.0043 -0.0086 -0.0055 736 LYS 51 HN 0.0040 -0.0094 -0.0076 737 LYS 51 CA 0.0015 -0.0073 -0.0037 738 LYS 51 HA 0.0017 -0.0066 -0.0021 739 LYS 51 CB -0.0017 -0.0075 -0.0058 740 LYS 51 HB1 -0.0038 -0.0064 -0.0043 741 LYS 51 HB2 -0.0021 -0.0080 -0.0072 742 LYS 51 CG -0.0018 -0.0084 -0.0079 743 LYS 51 HG1 -0.0040 -0.0086 -0.0095 744 LYS 51 HG2 0.0004 -0.0094 -0.0092 745 LYS 51 CD -0.0020 -0.0076 -0.0062 746 LYS 51 HD1 0.0001 -0.0073 -0.0044 747 LYS 51 HD2 -0.0043 -0.0066 -0.0050 748 LYS 51 CE -0.0020 -0.0085 -0.0083 749 LYS 51 HE1 -0.0038 -0.0090 -0.0103 750 LYS 51 HE2 0.0005 -0.0094 -0.0091 751 LYS 51 NZ -0.0029 -0.0076 -0.0068 752 LYS 51 HZ1 -0.0026 -0.0083 -0.0082 753 LYS 51 HZ2 -0.0053 -0.0069 -0.0062 754 LYS 51 HZ3 -0.0014 -0.0071 -0.0047 755 LYS 51 C 0.0015 -0.0065 -0.0020 756 LYS 51 O 0.0020 -0.0071 -0.0032 757 TYR 52 N 0.0019 -0.0054 0.0032 758 TYR 52 HN 0.0016 -0.0041 0.0049 759 TYR 52 CA 0.0022 -0.0053 0.0038 760 TYR 52 HA 0.0033 -0.0073 0.0025 761 TYR 52 CB 0.0035 -0.0046 0.0075 762 TYR 52 HB1 0.0032 -0.0040 0.0079 763 TYR 52 HB2 0.0026 -0.0028 0.0090 764 TYR 52 CG 0.0064 -0.0070 0.0087 765 TYR 52 CD1 0.0074 -0.0077 0.0093 766 TYR 52 HD1 0.0061 -0.0066 0.0088 767 TYR 52 CE1 0.0100 -0.0098 0.0105 768 TYR 52 HE1 0.0108 -0.0104 0.0109 769 TYR 52 CZ 0.0118 -0.0113 0.0111 770 TYR 52 OH 0.0144 -0.0136 0.0122 771 TYR 52 HH 0.0153 -0.0142 0.0127 772 TYR 52 CD2 0.0081 -0.0084 0.0094 773 TYR 52 HD2 0.0074 -0.0079 0.0090 774 TYR 52 CE2 0.0108 -0.0106 0.0106 775 TYR 52 HE2 0.0121 -0.0117 0.0111 776 TYR 52 C -0.0005 -0.0033 0.0025 777 TYR 52 O -0.0023 -0.0010 0.0030 778 LEU 53 N -0.0000 -0.0046 0.0000 779 LEU 53 HN 0.0010 -0.0055 -0.0002 780 LEU 53 CA -0.0016 -0.0037 -0.0004 781 LEU 53 HA -0.0027 -0.0033 -0.0011 782 LEU 53 CB -0.0017 -0.0045 -0.0018 783 LEU 53 HB1 -0.0028 -0.0037 -0.0018 784 LEU 53 HB2 -0.0005 -0.0051 -0.0013 785 LEU 53 CG -0.0020 -0.0055 -0.0039 786 LEU 53 HG -0.0032 -0.0048 -0.0043 787 LEU 53 CD1 -0.0004 -0.0068 -0.0043 788 LEU 53 HD11 -0.0007 -0.0075 -0.0059 789 LEU 53 HD12 -0.0001 -0.0066 -0.0035 790 LEU 53 HD13 0.0008 -0.0075 -0.0040 791 LEU 53 CD2 -0.0026 -0.0058 -0.0052 792 LEU 53 HD21 -0.0038 -0.0049 -0.0051 793 LEU 53 HD22 -0.0029 -0.0065 -0.0068 794 LEU 53 HD23 -0.0015 -0.0065 -0.0049 795 LEU 53 C -0.0020 -0.0024 0.0014 796 LEU 53 O -0.0008 -0.0025 0.0027 797 SER 54 N -0.0036 -0.0014 0.0019 798 SER 54 HN -0.0048 -0.0013 0.0006 799 SER 54 CA -0.0041 0.0011 0.0038 800 SER 54 HA -0.0031 0.0008 0.0047 801 SER 54 CB -0.0036 0.0025 0.0058 802 SER 54 HB1 -0.0048 0.0028 0.0048 803 SER 54 HB2 -0.0018 0.0013 0.0067 804 SER 54 OG -0.0041 0.0049 0.0076 805 SER 54 HG1 -0.0027 0.0045 0.0088 806 SER 54 C -0.0067 0.0025 0.0023 807 SER 54 O -0.0081 0.0021 0.0003 808 ILE 55 N -0.0056 0.0008 0.0007 809 ILE 55 HN -0.0052 0.0007 0.0015 810 ILE 55 CA -0.0065 0.0014 0.0002 811 ILE 55 HA -0.0068 0.0013 -0.0007 812 ILE 55 CB -0.0063 0.0013 0.0002 813 ILE 55 HB -0.0062 0.0015 0.0011 814 ILE 55 CG2 -0.0055 0.0003 -0.0004 815 ILE 55 HG21 -0.0056 0.0000 -0.0012 816 ILE 55 HG22 -0.0048 -0.0001 0.0002 817 ILE 55 HG23 -0.0054 0.0001 -0.0005 818 ILE 55 CG1 -0.0072 0.0018 -0.0006 819 ILE 55 HG11 -0.0078 0.0025 -0.0000 820 ILE 55 HG12 -0.0070 0.0015 -0.0007 821 ILE 55 CD -0.0077 0.0018 -0.0017 822 ILE 55 HD1 -0.0080 0.0021 -0.0016 823 ILE 55 HD2 -0.0072 0.0011 -0.0023 824 ILE 55 HD3 -0.0083 0.0021 -0.0023 825 ILE 55 C -0.0072 0.0023 0.0009 826 ILE 55 O -0.0080 0.0030 0.0007 827 GLY 56 N -0.0083 0.0068 0.0056 828 GLY 56 HN -0.0069 0.0056 0.0059 829 GLY 56 CA -0.0086 0.0083 0.0067 830 GLY 56 HA1 -0.0091 0.0078 0.0058 831 GLY 56 HA2 -0.0071 0.0084 0.0080 832 GLY 56 C -0.0102 0.0106 0.0073 833 GLY 56 O -0.0103 0.0115 0.0079 834 ASP 57 N -0.0116 0.0082 0.0080 835 ASP 57 HN -0.0121 0.0087 0.0072 836 ASP 57 CA -0.0134 0.0095 0.0092 837 ASP 57 HA -0.0128 0.0090 0.0110 838 ASP 57 CB -0.0155 0.0109 0.0101 839 ASP 57 HB1 -0.0170 0.0119 0.0110 840 ASP 57 HB2 -0.0162 0.0114 0.0082 841 ASP 57 CG -0.0150 0.0105 0.0124 842 ASP 57 OD1 -0.0131 0.0091 0.0137 843 ASP 57 OD2 -0.0165 0.0115 0.0130 844 ASP 57 C -0.0143 0.0102 0.0070 845 ASP 57 O -0.0161 0.0114 0.0074 846 HIS 58 N -0.0146 0.0036 0.0061 847 HIS 58 HN -0.0138 0.0027 0.0061 848 HIS 58 CA -0.0154 0.0040 0.0046 849 HIS 58 HA -0.0159 0.0048 0.0047 850 HIS 58 CB -0.0160 0.0047 0.0041 851 HIS 58 HB1 -0.0154 0.0040 0.0041 852 HIS 58 HB2 -0.0165 0.0055 0.0050 853 HIS 58 CD2 -0.0168 0.0047 0.0013 854 HIS 58 HD2 -0.0163 0.0042 0.0012 855 HIS 58 CG -0.0168 0.0050 0.0024 856 HIS 58 NE2 -0.0177 0.0053 0.0000 857 HIS 58 HE2 -0.0180 0.0054 -0.0010 858 HIS 58 ND1 -0.0175 0.0058 0.0020 859 HIS 58 HD1 -0.0177 0.0062 0.0026 860 HIS 58 CE1 -0.0181 0.0060 0.0005 861 HIS 58 HE1 -0.0187 0.0065 -0.0002 862 HIS 58 C -0.0149 0.0030 0.0032 863 HIS 58 O -0.0139 0.0019 0.0034 864 LYS 59 N -0.0136 0.0020 0.0023 865 LYS 59 HN -0.0149 0.0038 0.0021 866 LYS 59 CA -0.0112 0.0010 -0.0004 867 LYS 59 HA -0.0101 -0.0012 0.0005 868 LYS 59 CB -0.0111 0.0026 -0.0027 869 LYS 59 HB1 -0.0094 0.0019 -0.0047 870 LYS 59 HB2 -0.0124 0.0048 -0.0035 871 LYS 59 CG -0.0116 0.0023 -0.0015 872 LYS 59 HG1 -0.0113 0.0034 -0.0034 873 LYS 59 HG2 -0.0135 0.0034 0.0002 874 LYS 59 CD -0.0101 -0.0007 0.0001 875 LYS 59 HD1 -0.0105 -0.0007 0.0006 876 LYS 59 HD2 -0.0108 -0.0015 0.0023 877 LYS 59 CE -0.0074 -0.0028 -0.0017 878 LYS 59 HE1 -0.0066 -0.0049 -0.0004 879 LYS 59 HE2 -0.0071 -0.0031 -0.0020 880 LYS 59 NZ -0.0064 -0.0019 -0.0047 881 LYS 59 HZ1 -0.0068 -0.0015 -0.0046 882 LYS 59 HZ2 -0.0070 -0.0001 -0.0060 883 LYS 59 HZ3 -0.0045 -0.0034 -0.0058 884 LYS 59 C -0.0103 0.0010 -0.0021 885 LYS 59 O -0.0081 -0.0008 -0.0032 886 GLN 60 N -0.0104 -0.0030 -0.0020 887 GLN 60 HN -0.0108 -0.0029 -0.0019 888 GLN 60 CA -0.0100 -0.0034 -0.0029 889 GLN 60 HA -0.0098 -0.0035 -0.0030 890 GLN 60 CB -0.0106 -0.0037 -0.0036 891 GLN 60 HB1 -0.0103 -0.0040 -0.0043 892 GLN 60 HB2 -0.0107 -0.0037 -0.0036 893 GLN 60 CG -0.0117 -0.0037 -0.0037 894 GLN 60 HG1 -0.0121 -0.0040 -0.0044 895 GLN 60 HG2 -0.0122 -0.0034 -0.0032 896 GLN 60 CD -0.0117 -0.0036 -0.0036 897 GLN 60 OE1 -0.0120 -0.0033 -0.0028 898 GLN 60 NE2 -0.0115 -0.0040 -0.0043 899 GLN 60 HE21 -0.0112 -0.0043 -0.0049 900 GLN 60 HE22 -0.0116 -0.0040 -0.0043 901 GLN 60 C -0.0090 -0.0034 -0.0029 902 GLN 60 O -0.0089 -0.0032 -0.0025 903 VAL 61 N -0.0092 -0.0037 -0.0040 904 VAL 61 HN -0.0089 -0.0037 -0.0045 905 VAL 61 CA -0.0083 -0.0039 -0.0037 906 VAL 61 HA -0.0082 -0.0040 -0.0028 907 VAL 61 CB -0.0073 -0.0042 -0.0043 908 VAL 61 HB -0.0074 -0.0041 -0.0052 909 VAL 61 CG1 -0.0064 -0.0044 -0.0041 910 VAL 61 HG11 -0.0063 -0.0044 -0.0032 911 VAL 61 HG12 -0.0056 -0.0046 -0.0045 912 VAL 61 HG13 -0.0067 -0.0043 -0.0045 913 VAL 61 CG2 -0.0068 -0.0043 -0.0038 914 VAL 61 HG21 -0.0060 -0.0045 -0.0042 915 VAL 61 HG22 -0.0067 -0.0043 -0.0029 916 VAL 61 HG23 -0.0074 -0.0041 -0.0040 917 VAL 61 C -0.0087 -0.0038 -0.0039 918 VAL 61 O -0.0092 -0.0037 -0.0048 919 TYR 62 N -0.0099 -0.0011 -0.0015 920 TYR 62 HN -0.0088 -0.0015 0.0002 921 TYR 62 CA -0.0104 -0.0007 -0.0008 922 TYR 62 HA -0.0121 0.0000 -0.0026 923 TYR 62 CB -0.0115 0.0004 0.0026 924 TYR 62 HB1 -0.0097 -0.0004 0.0045 925 TYR 62 HB2 -0.0130 0.0013 0.0030 926 TYR 62 CG -0.0129 0.0013 0.0030 927 TYR 62 CD1 -0.0116 0.0007 0.0047 928 TYR 62 HD1 -0.0095 -0.0004 0.0058 929 TYR 62 CE1 -0.0130 0.0016 0.0049 930 TYR 62 HE1 -0.0120 0.0011 0.0062 931 TYR 62 CZ -0.0158 0.0030 0.0035 932 TYR 62 OH -0.0171 0.0038 0.0037 933 TYR 62 HH -0.0185 0.0044 0.0018 934 TYR 62 CD2 -0.0157 0.0027 0.0017 935 TYR 62 HD2 -0.0168 0.0032 0.0004 936 TYR 62 CE2 -0.0171 0.0036 0.0019 937 TYR 62 HE2 -0.0192 0.0047 0.0008 938 TYR 62 C -0.0078 -0.0023 -0.0013 939 TYR 62 O -0.0054 -0.0036 -0.0008 940 LEU 63 N -0.0107 -0.0021 -0.0019 941 LEU 63 HN -0.0124 -0.0018 -0.0024 942 LEU 63 CA -0.0085 -0.0032 -0.0027 943 LEU 63 HA -0.0068 -0.0035 -0.0020 944 LEU 63 CB -0.0086 -0.0041 -0.0056 945 LEU 63 HB1 -0.0097 -0.0040 -0.0063 946 LEU 63 HB2 -0.0096 -0.0041 -0.0065 947 LEU 63 CG -0.0060 -0.0053 -0.0067 948 LEU 63 HG -0.0048 -0.0053 -0.0055 949 LEU 63 CD1 -0.0046 -0.0057 -0.0064 950 LEU 63 HD11 -0.0057 -0.0057 -0.0075 951 LEU 63 HD12 -0.0027 -0.0065 -0.0072 952 LEU 63 HD13 -0.0043 -0.0051 -0.0044 953 LEU 63 CD2 -0.0063 -0.0061 -0.0095 954 LEU 63 HD21 -0.0044 -0.0070 -0.0103 955 LEU 63 HD22 -0.0077 -0.0061 -0.0106 956 LEU 63 HD23 -0.0071 -0.0059 -0.0095 957 LEU 63 C -0.0083 -0.0028 -0.0014 958 LEU 63 O -0.0099 -0.0024 -0.0018 959 SER 64 N -0.0053 -0.0009 0.0016 960 SER 64 HN -0.0037 -0.0020 0.0015 961 SER 64 CA -0.0044 0.0002 0.0048 962 SER 64 HA -0.0066 0.0017 0.0051 963 SER 64 CB -0.0032 0.0012 0.0083 964 SER 64 HB1 -0.0011 -0.0003 0.0079 965 SER 64 HB2 -0.0054 0.0027 0.0085 966 SER 64 OG -0.0020 0.0021 0.0116 967 SER 64 HG1 0.0004 0.0007 0.0119 968 SER 64 C -0.0015 -0.0017 0.0047 969 SER 64 O 0.0006 -0.0040 0.0031 970 HIS 65 N -0.0040 0.0015 0.0075 971 HIS 65 HN -0.0066 0.0042 0.0096 972 HIS 65 CA -0.0008 -0.0007 0.0089 973 HIS 65 HA 0.0013 -0.0033 0.0057 974 HIS 65 CB -0.0032 0.0014 0.0094 975 HIS 65 HB1 -0.0052 0.0041 0.0128 976 HIS 65 HB2 -0.0056 0.0022 0.0055 977 HIS 65 CD2 0.0013 -0.0004 0.0154 978 HIS 65 HD2 0.0001 0.0018 0.0193 979 HIS 65 CG 0.0001 -0.0009 0.0107 980 HIS 65 NE2 0.0046 -0.0033 0.0144 981 HIS 65 HE2 0.0063 -0.0039 0.0171 982 HIS 65 ND1 0.0026 -0.0041 0.0066 983 HIS 65 HD1 0.0024 -0.0050 0.0027 984 HIS 65 CE1 0.0053 -0.0055 0.0091 985 HIS 65 HE1 0.0079 -0.0081 0.0072 986 HIS 65 C 0.0024 -0.0016 0.0143 987 HIS 65 O 0.0010 0.0009 0.0187 988 HIS 66 N 0.0063 -0.0015 0.0142 989 HIS 66 HN 0.0070 -0.0048 0.0108 990 HIS 66 CA 0.0098 -0.0024 0.0182 991 HIS 66 HA 0.0123 -0.0067 0.0164 992 HIS 66 CB 0.0129 -0.0011 0.0245 993 HIS 66 HB1 0.0156 -0.0022 0.0273 994 HIS 66 HB2 0.0105 0.0032 0.0266 995 HIS 66 CD2 0.0170 -0.0029 0.0283 996 HIS 66 HD2 0.0162 0.0008 0.0321 997 HIS 66 CG 0.0157 -0.0042 0.0246 998 HIS 66 NE2 0.0196 -0.0073 0.0266 999 HIS 66 HE2 0.0214 -0.0077 0.0286 1000 HIS 66 ND1 0.0175 -0.0094 0.0206 1001 HIS 66 HD1 0.0171 -0.0114 0.0173 1002 HIS 66 CE1 0.0198 -0.0110 0.0219 1003 HIS 66 HE1 0.0217 -0.0150 0.0195 1004 HIS 66 C 0.0075 0.0001 0.0181 1005 HIS 66 O 0.0031 0.0028 0.0151 1006 LEU 67 N 0.0099 -0.0011 0.0209 1007 LEU 67 HN 0.0119 -0.0027 0.0223 1008 LEU 67 CA 0.0087 0.0002 0.0206 1009 LEU 67 HA 0.0071 -0.0000 0.0179 1010 LEU 67 CB 0.0108 -0.0020 0.0213 1011 LEU 67 HB1 0.0126 -0.0020 0.0240 1012 LEU 67 HB2 0.0116 -0.0047 0.0197 1013 LEU 67 CG 0.0097 -0.0012 0.0206 1014 LEU 67 HG 0.0095 0.0011 0.0227 1015 LEU 67 CD1 0.0069 -0.0005 0.0172 1016 LEU 67 HD11 0.0053 0.0019 0.0173 1017 LEU 67 HD12 0.0069 -0.0025 0.0150 1018 LEU 67 HD13 0.0064 -0.0002 0.0166 1019 LEU 67 CD2 0.0118 -0.0041 0.0205 1020 LEU 67 HD21 0.0111 -0.0035 0.0201 1021 LEU 67 HD22 0.0120 -0.0064 0.0184 1022 LEU 67 HD23 0.0138 -0.0047 0.0230 1023 LEU 67 C 0.0074 0.0039 0.0226 1024 LEU 67 O 0.0088 0.0050 0.0258 1025 HIS 68 N 0.0056 0.0033 0.0203 1026 HIS 68 HN 0.0048 0.0025 0.0182 1027 HIS 68 CA 0.0045 0.0066 0.0211 1028 HIS 68 HA 0.0053 0.0076 0.0232 1029 HIS 68 CB 0.0023 0.0084 0.0187 1030 HIS 68 HB1 0.0014 0.0074 0.0165 1031 HIS 68 HB2 0.0022 0.0082 0.0185 1032 HIS 68 CD2 -0.0008 0.0138 0.0179 1033 HIS 68 HD2 -0.0019 0.0133 0.0156 1034 HIS 68 CG 0.0011 0.0119 0.0196 1035 HIS 68 NE2 -0.0011 0.0167 0.0198 1036 HIS 68 HE2 -0.0022 0.0187 0.0195 1037 HIS 68 ND1 0.0020 0.0135 0.0224 1038 HIS 68 HD1 0.0034 0.0126 0.0241 1039 HIS 68 CE1 0.0007 0.0164 0.0225 1040 HIS 68 HE1 0.0009 0.0184 0.0244 1041 HIS 68 C 0.0046 0.0069 0.0216 1042 HIS 68 O 0.0047 0.0051 0.0201 1043 GLY 69 N 0.0062 0.0123 0.0259 1044 GLY 69 HN 0.0060 0.0146 0.0273 1045 GLY 69 CA 0.0066 0.0127 0.0270 1046 GLY 69 HA1 0.0070 0.0152 0.0298 1047 GLY 69 HA2 0.0081 0.0095 0.0274 1048 GLY 69 C 0.0043 0.0142 0.0236 1049 GLY 69 O 0.0045 0.0125 0.0226 1050 ASP 70 N 0.0047 0.0144 0.0214 1051 ASP 70 HN 0.0047 0.0156 0.0222 1052 ASP 70 CA 0.0020 0.0161 0.0184 1053 ASP 70 HA 0.0023 0.0166 0.0192 1054 ASP 70 CB -0.0001 0.0204 0.0181 1055 ASP 70 HB1 -0.0020 0.0219 0.0163 1056 ASP 70 HB2 -0.0006 0.0200 0.0170 1057 ASP 70 CG 0.0012 0.0231 0.0221 1058 ASP 70 OD1 0.0017 0.0243 0.0236 1059 ASP 70 OD2 0.0019 0.0240 0.0238 1060 ASP 70 C 0.0008 0.0132 0.0145 1061 ASP 70 O 0.0014 0.0106 0.0137 1062 HIS 71 N 0.0016 0.0134 0.0111 1063 HIS 71 HN 0.0014 0.0157 0.0110 1064 HIS 71 CA -0.0005 0.0110 0.0074 1065 HIS 71 HA -0.0011 0.0100 0.0063 1066 HIS 71 CB -0.0025 0.0142 0.0044 1067 HIS 71 HB1 -0.0042 0.0125 0.0015 1068 HIS 71 HB2 -0.0020 0.0154 0.0053 1069 HIS 71 CD2 -0.0029 0.0227 0.0047 1070 HIS 71 HD2 -0.0023 0.0243 0.0058 1071 HIS 71 CG -0.0031 0.0182 0.0039 1072 HIS 71 NE2 -0.0036 0.0250 0.0038 1073 HIS 71 HE2 -0.0036 0.0284 0.0042 1074 HIS 71 ND1 -0.0038 0.0177 0.0026 1075 HIS 71 HD1 -0.0041 0.0147 0.0018 1076 HIS 71 CE1 -0.0041 0.0218 0.0026 1077 HIS 71 HE1 -0.0047 0.0226 0.0016 1078 HIS 71 C -0.0002 0.0065 0.0074 1079 HIS 71 O -0.0012 0.0060 0.0057 1080 SER 72 N 0.0005 0.0060 0.0080 1081 SER 72 HN 0.0014 0.0064 0.0095 1082 SER 72 CA 0.0013 0.0033 0.0075 1083 SER 72 HA 0.0002 0.0029 0.0056 1084 SER 72 CB 0.0028 0.0031 0.0095 1085 SER 72 HB1 0.0032 0.0011 0.0089 1086 SER 72 HB2 0.0040 0.0032 0.0114 1087 SER 72 OG 0.0020 0.0053 0.0097 1088 SER 72 HG1 0.0020 0.0070 0.0107 1089 SER 72 C 0.0023 0.0008 0.0074 1090 SER 72 O 0.0033 -0.0015 0.0073 1091 LEU 73 N 0.0013 0.0055 0.0058 1092 LEU 73 HN 0.0005 0.0087 0.0053 1093 LEU 73 CA 0.0014 0.0016 0.0050 1094 LEU 73 HA 0.0025 -0.0017 0.0058 1095 LEU 73 CB 0.0028 0.0024 0.0072 1096 LEU 73 HB1 0.0032 -0.0010 0.0069 1097 LEU 73 HB2 0.0014 0.0051 0.0059 1098 LEU 73 CG 0.0056 0.0040 0.0118 1099 LEU 73 HG 0.0053 0.0074 0.0122 1100 LEU 73 CD1 0.0066 0.0048 0.0135 1101 LEU 73 HD11 0.0086 0.0062 0.0168 1102 LEU 73 HD12 0.0051 0.0076 0.0120 1103 LEU 73 HD13 0.0070 0.0015 0.0133 1104 LEU 73 CD2 0.0077 0.0003 0.0141 1105 LEU 73 HD21 0.0071 -0.0003 0.0130 1106 LEU 73 HD22 0.0097 0.0016 0.0174 1107 LEU 73 HD23 0.0081 -0.0032 0.0138 1108 LEU 73 C -0.0015 0.0009 0.0004 1109 LEU 73 O -0.0033 0.0044 -0.0014 1110 PHE 74 N -0.0015 -0.0009 -0.0032 1111 PHE 74 HN -0.0009 -0.0023 -0.0024 1112 PHE 74 CA -0.0036 -0.0015 -0.0045 1113 PHE 74 HA -0.0042 0.0000 -0.0053 1114 PHE 74 CB -0.0040 -0.0035 -0.0042 1115 PHE 74 HB1 -0.0056 -0.0041 -0.0052 1116 PHE 74 HB2 -0.0032 -0.0050 -0.0034 1117 PHE 74 CG -0.0032 -0.0025 -0.0039 1118 PHE 74 CD1 -0.0012 -0.0027 -0.0025 1119 PHE 74 HD1 -0.0003 -0.0035 -0.0017 1120 PHE 74 CE1 -0.0005 -0.0019 -0.0022 1121 PHE 74 HE1 0.0010 -0.0021 -0.0011 1122 PHE 74 CZ -0.0017 -0.0010 -0.0033 1123 PHE 74 HZ -0.0011 -0.0004 -0.0030 1124 PHE 74 CD2 -0.0044 -0.0016 -0.0050 1125 PHE 74 HD2 -0.0059 -0.0015 -0.0061 1126 PHE 74 CE2 -0.0037 -0.0008 -0.0047 1127 PHE 74 HE2 -0.0046 -0.0001 -0.0055 1128 PHE 74 C -0.0049 -0.0024 -0.0051 1129 PHE 74 O -0.0042 -0.0031 -0.0045 1130 HIS 75 N -0.0088 -0.0017 -0.0114 1131 HIS 75 HN -0.0075 -0.0015 -0.0114 1132 HIS 75 CA -0.0123 -0.0021 -0.0124 1133 HIS 75 HA -0.0135 -0.0025 -0.0119 1134 HIS 75 CB -0.0127 -0.0007 -0.0159 1135 HIS 75 HB1 -0.0114 -0.0003 -0.0163 1136 HIS 75 HB2 -0.0116 -0.0000 -0.0171 1137 HIS 75 CD2 -0.0191 -0.0020 -0.0162 1138 HIS 75 HD2 -0.0198 -0.0031 -0.0139 1139 HIS 75 CG -0.0161 -0.0009 -0.0173 1140 HIS 75 NE2 -0.0213 -0.0015 -0.0186 1141 HIS 75 HE2 -0.0237 -0.0020 -0.0186 1142 HIS 75 ND1 -0.0165 0.0003 -0.0204 1143 HIS 75 HD1 -0.0147 0.0013 -0.0219 1144 HIS 75 CE1 -0.0196 -0.0001 -0.0211 1145 HIS 75 HE1 -0.0208 0.0006 -0.0234 1146 HIS 75 C -0.0138 -0.0032 -0.0106 1147 HIS 75 O -0.0126 -0.0030 -0.0104 1148 LEU 76 N -0.0123 0.0023 -0.0118 1149 LEU 76 HN -0.0121 0.0029 -0.0123 1150 LEU 76 CA -0.0143 0.0008 -0.0101 1151 LEU 76 HA -0.0139 -0.0002 -0.0093 1152 LEU 76 CB -0.0143 -0.0005 -0.0089 1153 LEU 76 HB1 -0.0157 -0.0018 -0.0076 1154 LEU 76 HB2 -0.0151 0.0005 -0.0096 1155 LEU 76 CG -0.0114 -0.0017 -0.0086 1156 LEU 76 HG -0.0100 -0.0005 -0.0100 1157 LEU 76 CD1 -0.0116 -0.0027 -0.0077 1158 LEU 76 HD11 -0.0131 -0.0039 -0.0064 1159 LEU 76 HD12 -0.0095 -0.0036 -0.0074 1160 LEU 76 HD13 -0.0123 -0.0015 -0.0086 1161 LEU 76 CD2 -0.0102 -0.0034 -0.0075 1162 LEU 76 HD21 -0.0100 -0.0027 -0.0081 1163 LEU 76 HD22 -0.0082 -0.0042 -0.0073 1164 LEU 76 HD23 -0.0116 -0.0047 -0.0061 1165 LEU 76 C -0.0172 0.0021 -0.0105 1166 LEU 76 O -0.0182 0.0034 -0.0113 1167 GLU 77 N -0.0183 0.0064 -0.0102 1168 GLU 77 HN -0.0166 0.0049 -0.0090 1169 GLU 77 CA -0.0193 0.0076 -0.0091 1170 GLU 77 HA -0.0209 0.0090 -0.0109 1171 GLU 77 CB -0.0175 0.0058 -0.0089 1172 GLU 77 HB1 -0.0185 0.0069 -0.0080 1173 GLU 77 HB2 -0.0159 0.0044 -0.0071 1174 GLU 77 CG -0.0167 0.0045 -0.0125 1175 GLU 77 HG1 -0.0152 0.0030 -0.0131 1176 GLU 77 HG2 -0.0182 0.0059 -0.0145 1177 GLU 77 CD -0.0158 0.0036 -0.0129 1178 GLU 77 OE1 -0.0138 0.0018 -0.0113 1179 GLU 77 OE2 -0.0169 0.0045 -0.0152 1180 GLU 77 C -0.0203 0.0090 -0.0057 1181 GLU 77 O -0.0189 0.0079 -0.0031 1182 HIS 78 N -0.0212 0.0202 -0.0037 1183 HIS 78 HN -0.0219 0.0223 -0.0061 1184 HIS 78 CA -0.0232 0.0203 -0.0001 1185 HIS 78 HA -0.0219 0.0178 0.0019 1186 HIS 78 CB -0.0243 0.0223 -0.0015 1187 HIS 78 HB1 -0.0265 0.0231 0.0011 1188 HIS 78 HB2 -0.0252 0.0247 -0.0042 1189 HIS 78 CD2 -0.0196 0.0201 -0.0065 1190 HIS 78 HD2 -0.0194 0.0216 -0.0096 1191 HIS 78 CG -0.0217 0.0201 -0.0027 1192 HIS 78 NE2 -0.0177 0.0179 -0.0061 1193 HIS 78 HE2 -0.0160 0.0173 -0.0084 1194 HIS 78 ND1 -0.0210 0.0179 0.0001 1195 HIS 78 HD1 -0.0222 0.0173 0.0032 1196 HIS 78 CE1 -0.0186 0.0166 -0.0021 1197 HIS 78 HE1 -0.0176 0.0147 -0.0006 1198 HIS 78 C -0.0262 0.0221 0.0024 1199 HIS 78 O -0.0280 0.0249 0.0007 1200 HIS 79 N -0.0223 0.0288 0.0070 1201 HIS 79 HN -0.0211 0.0263 0.0080 1202 HIS 79 CA -0.0239 0.0324 0.0125 1203 HIS 79 HA -0.0258 0.0363 0.0106 1204 HIS 79 CB -0.0220 0.0289 0.0171 1205 HIS 79 HB1 -0.0232 0.0315 0.0217 1206 HIS 79 HB2 -0.0200 0.0246 0.0186 1207 HIS 79 CD2 -0.0188 0.0217 0.0130 1208 HIS 79 HD2 -0.0166 0.0173 0.0136 1209 HIS 79 CG -0.0213 0.0272 0.0141 1210 HIS 79 NE2 -0.0193 0.0228 0.0112 1211 HIS 79 HE2 -0.0179 0.0197 0.0100 1212 HIS 79 ND1 -0.0235 0.0317 0.0132 1213 HIS 79 HD1 -0.0256 0.0361 0.0138 1214 HIS 79 CE1 -0.0222 0.0289 0.0114 1215 HIS 79 HE1 -0.0233 0.0311 0.0101 1216 HIS 79 C -0.0247 0.0345 0.0170 1217 HIS 79 O -0.0229 0.0308 0.0200 1218 GLY 80 N -0.0257 0.0523 0.0217 1219 GLY 80 HN -0.0266 0.0563 0.0198 1220 GLY 80 CA -0.0265 0.0544 0.0248 1221 GLY 80 HA1 -0.0264 0.0524 0.0306 1222 GLY 80 HA2 -0.0280 0.0603 0.0242 1223 GLY 80 C -0.0253 0.0511 0.0205 1224 GLY 80 O -0.0249 0.0519 0.0136 1225 GLY 81 N -0.0221 0.0482 0.0198 1226 GLY 81 HN -0.0238 0.0476 0.0261 1227 GLY 81 CA -0.0190 0.0425 0.0163 1228 GLY 81 HA1 -0.0198 0.0406 0.0213 1229 GLY 81 HA2 -0.0184 0.0456 0.0106 1230 GLY 81 C -0.0152 0.0343 0.0136 1231 GLY 81 O -0.0123 0.0295 0.0095 1232 LYS 82 N -0.0171 0.0317 0.0174 1233 LYS 82 HN -0.0186 0.0345 0.0191 1234 LYS 82 CA -0.0151 0.0268 0.0162 1235 LYS 82 HA -0.0139 0.0234 0.0164 1236 LYS 82 CB -0.0159 0.0255 0.0206 1237 LYS 82 HB1 -0.0143 0.0218 0.0196 1238 LYS 82 HB2 -0.0170 0.0290 0.0204 1239 LYS 82 CG -0.0172 0.0245 0.0266 1240 LYS 82 HG1 -0.0187 0.0280 0.0275 1241 LYS 82 HG2 -0.0160 0.0207 0.0268 1242 LYS 82 CD -0.0183 0.0238 0.0311 1243 LYS 82 HD1 -0.0168 0.0201 0.0305 1244 LYS 82 HD2 -0.0193 0.0275 0.0303 1245 LYS 82 CE -0.0199 0.0237 0.0371 1246 LYS 82 HE1 -0.0207 0.0234 0.0401 1247 LYS 82 HE2 -0.0215 0.0275 0.0376 1248 LYS 82 NZ -0.0187 0.0190 0.0384 1249 LYS 82 HZ1 -0.0172 0.0153 0.0378 1250 LYS 82 HZ2 -0.0180 0.0191 0.0360 1251 LYS 82 HZ3 -0.0198 0.0188 0.0426 1252 LYS 82 C -0.0135 0.0273 0.0104 1253 LYS 82 O -0.0144 0.0317 0.0082 1254 VAL 83 N -0.0105 0.0130 0.0064 1255 VAL 83 HN -0.0096 0.0116 0.0077 1256 VAL 83 CA -0.0101 0.0122 0.0030 1257 VAL 83 HA -0.0109 0.0134 0.0022 1258 VAL 83 CB -0.0106 0.0128 0.0006 1259 VAL 83 HB -0.0120 0.0151 0.0010 1260 VAL 83 CG1 -0.0094 0.0111 0.0014 1261 VAL 83 HG11 -0.0099 0.0118 -0.0002 1262 VAL 83 HG12 -0.0096 0.0115 0.0040 1263 VAL 83 HG13 -0.0080 0.0089 0.0010 1264 VAL 83 CG2 -0.0104 0.0124 -0.0030 1265 VAL 83 HG21 -0.0109 0.0131 -0.0048 1266 VAL 83 HG22 -0.0089 0.0101 -0.0036 1267 VAL 83 HG23 -0.0111 0.0135 -0.0036 1268 VAL 83 C -0.0081 0.0091 0.0028 1269 VAL 83 O -0.0069 0.0073 0.0044 1270 SER 84 N -0.0132 0.0060 0.0004 1271 SER 84 HN -0.0143 0.0072 -0.0007 1272 SER 84 CA -0.0115 0.0037 -0.0004 1273 SER 84 HA -0.0104 0.0025 0.0008 1274 SER 84 CB -0.0112 0.0035 0.0002 1275 SER 84 HB1 -0.0122 0.0047 -0.0011 1276 SER 84 HB2 -0.0115 0.0040 0.0025 1277 SER 84 OG -0.0094 0.0012 -0.0002 1278 SER 84 HG1 -0.0094 0.0012 0.0004 1279 SER 84 C -0.0112 0.0032 -0.0036 1280 SER 84 O -0.0125 0.0047 -0.0054 1281 ILE 85 N -0.0092 -0.0011 -0.0049 1282 ILE 85 HN -0.0089 -0.0018 -0.0041 1283 ILE 85 CA -0.0085 -0.0013 -0.0062 1284 ILE 85 HA -0.0090 -0.0005 -0.0070 1285 ILE 85 CB -0.0078 -0.0023 -0.0059 1286 ILE 85 HB -0.0072 -0.0031 -0.0053 1287 ILE 85 CG2 -0.0071 -0.0025 -0.0074 1288 ILE 85 HG21 -0.0066 -0.0031 -0.0071 1289 ILE 85 HG22 -0.0066 -0.0028 -0.0081 1290 ILE 85 HG23 -0.0077 -0.0016 -0.0080 1291 ILE 85 CG1 -0.0084 -0.0020 -0.0048 1292 ILE 85 HG11 -0.0078 -0.0028 -0.0046 1293 ILE 85 HG12 -0.0088 -0.0020 -0.0037 1294 ILE 85 CD -0.0092 -0.0009 -0.0053 1295 ILE 85 HD1 -0.0097 -0.0007 -0.0044 1296 ILE 85 HD2 -0.0089 -0.0009 -0.0063 1297 ILE 85 HD3 -0.0098 -0.0001 -0.0056 1298 ILE 85 C -0.0078 -0.0018 -0.0070 1299 ILE 85 O -0.0073 -0.0027 -0.0064 1300 LYS 86 N -0.0099 -0.0020 -0.0094 1301 LYS 86 HN -0.0115 -0.0018 -0.0098 1302 LYS 86 CA -0.0080 -0.0017 -0.0118 1303 LYS 86 HA -0.0061 -0.0021 -0.0110 1304 LYS 86 CB -0.0094 -0.0012 -0.0139 1305 LYS 86 HB1 -0.0102 -0.0013 -0.0127 1306 LYS 86 HB2 -0.0077 -0.0010 -0.0155 1307 LYS 86 CG -0.0119 -0.0006 -0.0156 1308 LYS 86 HG1 -0.0111 -0.0004 -0.0170 1309 LYS 86 HG2 -0.0135 -0.0007 -0.0141 1310 LYS 86 CD -0.0132 -0.0001 -0.0173 1311 LYS 86 HD1 -0.0141 -0.0003 -0.0158 1312 LYS 86 HD2 -0.0115 0.0000 -0.0186 1313 LYS 86 CE -0.0156 0.0006 -0.0192 1314 LYS 86 HE1 -0.0147 0.0008 -0.0209 1315 LYS 86 HE2 -0.0172 0.0004 -0.0179 1316 LYS 86 NZ -0.0170 0.0010 -0.0205 1317 LYS 86 HZ1 -0.0157 0.0008 -0.0205 1318 LYS 86 HZ2 -0.0188 0.0009 -0.0192 1319 LYS 86 HZ3 -0.0177 0.0014 -0.0225 1320 LYS 86 C -0.0070 -0.0016 -0.0132 1321 LYS 86 O -0.0083 -0.0015 -0.0128 1322 GLY 87 N -0.0067 -0.0008 -0.0115 1323 GLY 87 HN -0.0062 -0.0000 -0.0128 1324 GLY 87 CA -0.0054 -0.0001 -0.0110 1325 GLY 87 HA1 -0.0036 0.0009 -0.0101 1326 GLY 87 HA2 -0.0062 -0.0011 -0.0097 1327 GLY 87 C -0.0053 0.0009 -0.0136 1328 GLY 87 O -0.0066 0.0008 -0.0158 1329 HIS 88 N -0.0033 0.0020 -0.0107 1330 HIS 88 HN -0.0025 0.0026 -0.0083 1331 HIS 88 CA -0.0029 0.0024 -0.0138 1332 HIS 88 HA -0.0051 0.0008 -0.0151 1333 HIS 88 CB -0.0020 0.0030 -0.0127 1334 HIS 88 HB1 0.0003 0.0047 -0.0116 1335 HIS 88 HB2 -0.0035 0.0019 -0.0104 1336 HIS 88 CD2 -0.0005 0.0042 -0.0168 1337 HIS 88 HD2 0.0017 0.0058 -0.0158 1338 HIS 88 CG -0.0023 0.0028 -0.0157 1339 HIS 88 NE2 -0.0018 0.0033 -0.0199 1340 HIS 88 HE2 -0.0010 0.0039 -0.0215 1341 HIS 88 ND1 -0.0048 0.0010 -0.0179 1342 HIS 88 HD1 -0.0066 -0.0003 -0.0177 1343 HIS 88 CE1 -0.0044 0.0014 -0.0204 1344 HIS 88 HE1 -0.0059 0.0003 -0.0227 1345 HIS 88 C -0.0009 0.0039 -0.0168 1346 HIS 88 O 0.0011 0.0054 -0.0160 1347 HIS 89 N -0.0001 0.0019 -0.0272 1348 HIS 89 HN -0.0023 0.0012 -0.0284 1349 HIS 89 CA 0.0020 0.0025 -0.0306 1350 HIS 89 HA 0.0010 0.0021 -0.0339 1351 HIS 89 CB 0.0069 0.0041 -0.0306 1352 HIS 89 HB1 0.0082 0.0045 -0.0335 1353 HIS 89 HB2 0.0082 0.0046 -0.0275 1354 HIS 89 CD2 0.0110 0.0055 -0.0282 1355 HIS 89 HD2 0.0123 0.0060 -0.0249 1356 HIS 89 CG 0.0085 0.0046 -0.0310 1357 HIS 89 NE2 0.0117 0.0057 -0.0304 1358 HIS 89 HE2 0.0136 0.0063 -0.0294 1359 HIS 89 ND1 0.0076 0.0042 -0.0349 1360 HIS 89 HD1 0.0058 0.0036 -0.0375 1361 HIS 89 CE1 0.0096 0.0049 -0.0344 1362 HIS 89 HE1 0.0097 0.0049 -0.0369 1363 HIS 89 C 0.0003 0.0020 -0.0305 1364 HIS 89 O 0.0020 0.0025 -0.0328 1365 HIS 90 N -0.0033 -0.0007 -0.0274 1366 HIS 90 HN -0.0038 -0.0008 -0.0265 1367 HIS 90 CA -0.0057 -0.0009 -0.0259 1368 HIS 90 HA -0.0078 -0.0011 -0.0247 1369 HIS 90 CB -0.0076 -0.0005 -0.0288 1370 HIS 90 HB1 -0.0090 -0.0007 -0.0276 1371 HIS 90 HB2 -0.0056 -0.0003 -0.0307 1372 HIS 90 CD2 -0.0098 0.0000 -0.0332 1373 HIS 90 HD2 -0.0073 0.0002 -0.0340 1374 HIS 90 CG -0.0103 -0.0003 -0.0309 1375 HIS 90 NE2 -0.0131 0.0002 -0.0344 1376 HIS 90 HE2 -0.0135 0.0004 -0.0360 1377 HIS 90 ND1 -0.0140 -0.0003 -0.0308 1378 HIS 90 HD1 -0.0152 -0.0004 -0.0297 1379 HIS 90 CE1 -0.0155 -0.0000 -0.0329 1380 HIS 90 HE1 -0.0184 0.0001 -0.0334 1381 HIS 90 C -0.0042 -0.0013 -0.0228 1382 HIS 90 O -0.0057 -0.0014 -0.0218 1383 HIS 91 N -0.0049 -0.0047 -0.0182 1384 HIS 91 HN -0.0043 -0.0048 -0.0191 1385 HIS 91 CA -0.0033 -0.0048 -0.0159 1386 HIS 91 HA -0.0033 -0.0048 -0.0161 1387 HIS 91 CB -0.0003 -0.0051 -0.0160 1388 HIS 91 HB1 0.0009 -0.0051 -0.0143 1389 HIS 91 HB2 -0.0003 -0.0051 -0.0157 1390 HIS 91 CD2 0.0024 -0.0054 -0.0206 1391 HIS 91 HD2 0.0028 -0.0055 -0.0206 1392 HIS 91 CG 0.0011 -0.0053 -0.0186 1393 HIS 91 NE2 0.0030 -0.0055 -0.0227 1394 HIS 91 HE2 0.0039 -0.0056 -0.0245 1395 HIS 91 ND1 0.0010 -0.0053 -0.0194 1396 HIS 91 HD1 0.0002 -0.0052 -0.0184 1397 HIS 91 CE1 0.0022 -0.0054 -0.0219 1398 HIS 91 HE1 0.0024 -0.0055 -0.0232 1399 HIS 91 C -0.0045 -0.0047 -0.0131 1400 HIS 91 O -0.0059 -0.0045 -0.0127 1401 TYR 92 N -0.0027 -0.0056 -0.0113 1402 TYR 92 HN -0.0013 -0.0062 -0.0109 1403 TYR 92 CA -0.0040 -0.0047 -0.0087 1404 TYR 92 HA -0.0058 -0.0039 -0.0093 1405 TYR 92 CB -0.0048 -0.0041 -0.0071 1406 TYR 92 HB1 -0.0055 -0.0035 -0.0049 1407 TYR 92 HB2 -0.0031 -0.0049 -0.0068 1408 TYR 92 CG -0.0070 -0.0032 -0.0086 1409 TYR 92 CD1 -0.0065 -0.0037 -0.0108 1410 TYR 92 HD1 -0.0046 -0.0047 -0.0115 1411 TYR 92 CE1 -0.0086 -0.0028 -0.0123 1412 TYR 92 HE1 -0.0082 -0.0032 -0.0140 1413 TYR 92 CZ -0.0111 -0.0015 -0.0114 1414 TYR 92 OH -0.0132 -0.0006 -0.0130 1415 TYR 92 HH -0.0148 0.0003 -0.0122 1416 TYR 92 CD2 -0.0095 -0.0019 -0.0077 1417 TYR 92 HD2 -0.0099 -0.0015 -0.0060 1418 TYR 92 CE2 -0.0116 -0.0010 -0.0092 1419 TYR 92 HE2 -0.0135 0.0000 -0.0085 1420 TYR 92 C -0.0024 -0.0053 -0.0067 1421 TYR 92 O -0.0001 -0.0063 -0.0062 1422 ILE 93 N -0.0043 -0.0046 -0.0050 1423 ILE 93 HN -0.0048 -0.0040 -0.0052 1424 ILE 93 CA -0.0039 -0.0049 -0.0047 1425 ILE 93 HA -0.0034 -0.0055 -0.0050 1426 ILE 93 CB -0.0044 -0.0044 -0.0051 1427 ILE 93 HB -0.0049 -0.0038 -0.0047 1428 ILE 93 CG2 -0.0046 -0.0044 -0.0064 1429 ILE 93 HG21 -0.0050 -0.0041 -0.0067 1430 ILE 93 HG22 -0.0041 -0.0051 -0.0068 1431 ILE 93 HG23 -0.0049 -0.0041 -0.0066 1432 ILE 93 CG1 -0.0040 -0.0048 -0.0048 1433 ILE 93 HG11 -0.0036 -0.0054 -0.0053 1434 ILE 93 HG12 -0.0038 -0.0049 -0.0039 1435 ILE 93 CD -0.0046 -0.0042 -0.0050 1436 ILE 93 HD1 -0.0051 -0.0036 -0.0045 1437 ILE 93 HD2 -0.0043 -0.0045 -0.0048 1438 ILE 93 HD3 -0.0048 -0.0041 -0.0059 1439 ILE 93 C -0.0037 -0.0049 -0.0034 1440 ILE 93 O -0.0042 -0.0042 -0.0028 1441 SER 94 N -0.0019 -0.0062 -0.0022 1442 SER 94 HN -0.0018 -0.0075 -0.0032 1443 SER 94 CA -0.0008 -0.0062 -0.0001 1444 SER 94 HA -0.0010 -0.0048 0.0008 1445 SER 94 CB 0.0004 -0.0082 0.0006 1446 SER 94 HB1 0.0007 -0.0096 -0.0001 1447 SER 94 HB2 0.0002 -0.0084 -0.0001 1448 SER 94 OG 0.0014 -0.0080 0.0027 1449 SER 94 HG1 0.0017 -0.0081 0.0033 1450 SER 94 C -0.0006 -0.0061 0.0005 1451 SER 94 O -0.0006 -0.0073 -0.0005 1452 ALA 95 N -0.0009 -0.0071 0.0017 1453 ALA 95 HN -0.0007 -0.0062 0.0026 1454 ALA 95 CA -0.0009 -0.0069 0.0019 1455 ALA 95 HA -0.0012 -0.0078 0.0008 1456 ALA 95 CB -0.0013 -0.0048 0.0019 1457 ALA 95 HB1 -0.0009 -0.0039 0.0031 1458 ALA 95 HB2 -0.0012 -0.0046 0.0020 1459 ALA 95 HB3 -0.0020 -0.0041 0.0007 1460 ALA 95 C 0.0001 -0.0077 0.0036 1461 ALA 95 O 0.0007 -0.0072 0.0050 1462 ASP 96 N 0.0016 -0.0082 0.0041 1463 ASP 96 HN 0.0011 -0.0087 0.0031 1464 ASP 96 CA 0.0025 -0.0086 0.0053 1465 ASP 96 HA 0.0031 -0.0089 0.0063 1466 ASP 96 CB 0.0024 -0.0103 0.0049 1467 ASP 96 HB1 0.0030 -0.0107 0.0058 1468 ASP 96 HB2 0.0018 -0.0101 0.0039 1469 ASP 96 CG 0.0023 -0.0119 0.0045 1470 ASP 96 OD1 0.0022 -0.0132 0.0039 1471 ASP 96 OD2 0.0025 -0.0117 0.0047 1472 ASP 96 C 0.0025 -0.0071 0.0058 1473 ASP 96 O 0.0019 -0.0059 0.0050 1474 HIS 97 N 0.0071 -0.0070 0.0088 1475 HIS 97 HN 0.0077 -0.0082 0.0098 1476 HIS 97 CA 0.0072 -0.0055 0.0091 1477 HIS 97 HA 0.0071 -0.0038 0.0090 1478 HIS 97 CB 0.0084 -0.0057 0.0111 1479 HIS 97 HB1 0.0085 -0.0044 0.0113 1480 HIS 97 HB2 0.0085 -0.0073 0.0112 1481 HIS 97 CD2 0.0098 -0.0035 0.0135 1482 HIS 97 HD2 0.0095 -0.0018 0.0131 1483 HIS 97 CG 0.0093 -0.0054 0.0127 1484 HIS 97 NE2 0.0106 -0.0041 0.0149 1485 HIS 97 HE2 0.0110 -0.0032 0.0156 1486 HIS 97 ND1 0.0099 -0.0072 0.0136 1487 HIS 97 HD1 0.0097 -0.0088 0.0133 1488 HIS 97 CE1 0.0106 -0.0064 0.0149 1489 HIS 97 HE1 0.0112 -0.0074 0.0159 1490 HIS 97 C 0.0064 -0.0056 0.0076 1491 HIS 97 O 0.0061 -0.0040 0.0072 1492 HIS 98 N 0.0077 -0.0063 0.0075 1493 HIS 98 HN 0.0083 -0.0082 0.0067 1494 HIS 98 CA 0.0074 -0.0069 0.0065 1495 HIS 98 HA 0.0058 -0.0047 0.0060 1496 HIS 98 CB 0.0095 -0.0079 0.0091 1497 HIS 98 HB1 0.0112 -0.0101 0.0096 1498 HIS 98 HB2 0.0096 -0.0059 0.0114 1499 HIS 98 CD2 0.0108 -0.0111 0.0079 1500 HIS 98 HD2 0.0125 -0.0134 0.0084 1501 HIS 98 CG 0.0093 -0.0085 0.0081 1502 HIS 98 NE2 0.0097 -0.0103 0.0068 1503 HIS 98 HE2 0.0104 -0.0117 0.0064 1504 HIS 98 ND1 0.0073 -0.0061 0.0071 1505 HIS 98 HD1 0.0059 -0.0040 0.0070 1506 HIS 98 CE1 0.0076 -0.0073 0.0064 1507 HIS 98 HE1 0.0064 -0.0060 0.0056 1508 HIS 98 C 0.0072 -0.0095 0.0032 1509 HIS 98 O 0.0080 -0.0115 0.0025 1510 GLY 99 N 0.0002 -0.0096 0.0010 1511 GLY 99 HN -0.0001 -0.0072 0.0006 1512 GLY 99 CA -0.0019 -0.0125 -0.0014 1513 GLY 99 HA1 -0.0011 -0.0154 -0.0005 1514 GLY 99 HA2 -0.0034 -0.0118 -0.0031 1515 GLY 99 C -0.0032 -0.0124 -0.0029 1516 GLY 99 O -0.0029 -0.0096 -0.0025 1517 HIS 100 N -0.0074 -0.0109 -0.0049 1518 HIS 100 HN -0.0082 -0.0118 -0.0050 1519 HIS 100 CA -0.0075 -0.0112 -0.0048 1520 HIS 100 HA -0.0076 -0.0102 -0.0058 1521 HIS 100 CB -0.0088 -0.0128 -0.0049 1522 HIS 100 HB1 -0.0089 -0.0130 -0.0048 1523 HIS 100 HB2 -0.0088 -0.0138 -0.0039 1524 HIS 100 CD2 -0.0108 -0.0118 -0.0078 1525 HIS 100 HD2 -0.0103 -0.0107 -0.0083 1526 HIS 100 CG -0.0102 -0.0129 -0.0063 1527 HIS 100 NE2 -0.0122 -0.0126 -0.0086 1528 HIS 100 HE2 -0.0129 -0.0122 -0.0098 1529 HIS 100 ND1 -0.0113 -0.0142 -0.0062 1530 HIS 100 HD1 -0.0112 -0.0152 -0.0052 1531 HIS 100 CE1 -0.0124 -0.0140 -0.0076 1532 HIS 100 HE1 -0.0134 -0.0149 -0.0079 1533 HIS 100 C -0.0062 -0.0112 -0.0033 1534 HIS 100 O -0.0057 -0.0121 -0.0021 1535 VAL 101 N -0.0054 -0.0087 -0.0047 1536 VAL 101 HN -0.0054 -0.0084 -0.0055 1537 VAL 101 CA -0.0051 -0.0081 -0.0041 1538 VAL 101 HA -0.0049 -0.0080 -0.0034 1539 VAL 101 CB -0.0047 -0.0071 -0.0047 1540 VAL 101 HB -0.0049 -0.0073 -0.0055 1541 VAL 101 CG1 -0.0044 -0.0065 -0.0041 1542 VAL 101 HG11 -0.0045 -0.0068 -0.0041 1543 VAL 101 HG12 -0.0042 -0.0063 -0.0034 1544 VAL 101 HG13 -0.0041 -0.0058 -0.0046 1545 VAL 101 CG2 -0.0045 -0.0066 -0.0047 1546 VAL 101 HG21 -0.0043 -0.0065 -0.0039 1547 VAL 101 HG22 -0.0047 -0.0070 -0.0051 1548 VAL 101 HG23 -0.0042 -0.0059 -0.0051 1549 VAL 101 C -0.0053 -0.0086 -0.0038 1550 VAL 101 O -0.0056 -0.0092 -0.0044 1551 SER 102 N -0.0042 -0.0063 -0.0042 1552 SER 102 HN -0.0040 -0.0061 -0.0041 1553 SER 102 CA -0.0043 -0.0065 -0.0040 1554 SER 102 HA -0.0045 -0.0066 -0.0041 1555 SER 102 CB -0.0045 -0.0067 -0.0037 1556 SER 102 HB1 -0.0047 -0.0069 -0.0039 1557 SER 102 HB2 -0.0046 -0.0069 -0.0035 1558 SER 102 OG -0.0043 -0.0067 -0.0034 1559 SER 102 HG1 -0.0043 -0.0066 -0.0035 1560 SER 102 C -0.0041 -0.0063 -0.0037 1561 SER 102 O -0.0039 -0.0060 -0.0038 1562 THR 103 N -0.0013 -0.0055 -0.0047 1563 THR 103 HN -0.0012 -0.0054 -0.0048 1564 THR 103 CA -0.0015 -0.0056 -0.0049 1565 THR 103 HA -0.0017 -0.0057 -0.0049 1566 THR 103 CB -0.0015 -0.0056 -0.0049 1567 THR 103 HB -0.0015 -0.0056 -0.0048 1568 THR 103 OG1 -0.0017 -0.0057 -0.0051 1569 THR 103 HG1 -0.0017 -0.0057 -0.0051 1570 THR 103 CG2 -0.0013 -0.0055 -0.0050 1571 THR 103 HG21 -0.0013 -0.0055 -0.0050 1572 THR 103 HG22 -0.0011 -0.0054 -0.0049 1573 THR 103 HG23 -0.0012 -0.0054 -0.0052 1574 THR 103 C -0.0014 -0.0055 -0.0052 1575 THR 103 O -0.0012 -0.0054 -0.0052 1576 LYS 104 N 0.0043 -0.0104 -0.0072 1577 LYS 104 HN 0.0022 -0.0090 -0.0074 1578 LYS 104 CA 0.0055 -0.0112 -0.0074 1579 LYS 104 HA 0.0071 -0.0127 -0.0089 1580 LYS 104 CB 0.0066 -0.0114 -0.0040 1581 LYS 104 HB1 0.0081 -0.0122 -0.0029 1582 LYS 104 HB2 0.0078 -0.0123 -0.0043 1583 LYS 104 CG 0.0046 -0.0095 -0.0015 1584 LYS 104 HG1 0.0034 -0.0088 -0.0023 1585 LYS 104 HG2 0.0032 -0.0085 -0.0014 1586 LYS 104 CD 0.0060 -0.0097 0.0021 1587 LYS 104 HD1 0.0070 -0.0103 0.0030 1588 LYS 104 HD2 0.0076 -0.0109 0.0019 1589 LYS 104 CE 0.0040 -0.0079 0.0045 1590 LYS 104 HE1 0.0029 -0.0073 0.0035 1591 LYS 104 HE2 0.0024 -0.0067 0.0048 1592 LYS 104 NZ 0.0054 -0.0082 0.0078 1593 LYS 104 HZ1 0.0041 -0.0071 0.0088 1594 LYS 104 HZ2 0.0073 -0.0095 0.0078 1595 LYS 104 HZ3 0.0055 -0.0079 0.0095 1596 LYS 104 C 0.0035 -0.0102 -0.0093 1597 LYS 104 O 0.0010 -0.0086 -0.0097 1598 GLU 105 N 0.0063 -0.0090 -0.0109 1599 GLU 105 HN 0.0091 -0.0099 -0.0108 1600 GLU 105 CA 0.0037 -0.0083 -0.0137 1601 GLU 105 HA 0.0015 -0.0076 -0.0150 1602 GLU 105 CB 0.0060 -0.0091 -0.0175 1603 GLU 105 HB1 0.0083 -0.0098 -0.0163 1604 GLU 105 HB2 0.0076 -0.0096 -0.0191 1605 GLU 105 CG 0.0033 -0.0083 -0.0207 1606 GLU 105 HG1 0.0009 -0.0076 -0.0218 1607 GLU 105 HG2 0.0018 -0.0078 -0.0193 1608 GLU 105 CD 0.0056 -0.0092 -0.0245 1609 GLU 105 OE1 0.0057 -0.0093 -0.0276 1610 GLU 105 OE2 0.0073 -0.0097 -0.0243 1611 GLU 105 C 0.0016 -0.0075 -0.0114 1612 GLU 105 O 0.0033 -0.0080 -0.0089 1613 HIS 106 N 0.0018 -0.0073 -0.0130 1614 HIS 106 HN -0.0004 -0.0074 -0.0156 1615 HIS 106 CA -0.0010 -0.0062 -0.0109 1616 HIS 106 HA -0.0044 -0.0061 -0.0137 1617 HIS 106 CB 0.0021 -0.0069 -0.0110 1618 HIS 106 HB1 -0.0006 -0.0060 -0.0096 1619 HIS 106 HB2 0.0058 -0.0071 -0.0082 1620 HIS 106 CD2 0.0087 -0.0100 -0.0186 1621 HIS 106 HD2 0.0127 -0.0104 -0.0166 1622 HIS 106 CG 0.0037 -0.0085 -0.0166 1623 HIS 106 NE2 0.0079 -0.0110 -0.0241 1624 HIS 106 HE2 0.0107 -0.0122 -0.0269 1625 HIS 106 ND1 -0.0003 -0.0085 -0.0207 1626 HIS 106 HD1 -0.0043 -0.0075 -0.0203 1627 HIS 106 CE1 0.0024 -0.0100 -0.0251 1628 HIS 106 HE1 0.0005 -0.0105 -0.0292 1629 HIS 106 C -0.0034 -0.0045 -0.0054 1630 HIS 106 O -0.0011 -0.0042 -0.0016 1631 HIS 107 N -0.0027 -0.0042 -0.0045 1632 HIS 107 HN -0.0038 -0.0035 -0.0060 1633 HIS 107 CA -0.0045 -0.0022 -0.0016 1634 HIS 107 HA -0.0043 -0.0025 -0.0022 1635 HIS 107 CB -0.0081 0.0007 -0.0022 1636 HIS 107 HB1 -0.0082 0.0008 -0.0020 1637 HIS 107 HB2 -0.0091 0.0011 -0.0052 1638 HIS 107 CD2 -0.0109 0.0041 0.0045 1639 HIS 107 HD2 -0.0104 0.0038 0.0056 1640 HIS 107 CG -0.0100 0.0028 0.0010 1641 HIS 107 NE2 -0.0125 0.0057 0.0065 1642 HIS 107 HE2 -0.0133 0.0068 0.0093 1643 HIS 107 ND1 -0.0110 0.0036 0.0009 1644 HIS 107 HD1 -0.0107 0.0030 -0.0013 1645 HIS 107 CE1 -0.0125 0.0054 0.0042 1646 HIS 107 HE1 -0.0135 0.0064 0.0052 1647 HIS 107 C -0.0032 -0.0026 0.0029 1648 HIS 107 O -0.0022 -0.0033 0.0042 1649 ASP 108 N -0.0036 -0.0011 0.0052 1650 ASP 108 HN -0.0045 -0.0005 0.0040 1651 ASP 108 CA -0.0022 -0.0014 0.0090 1652 ASP 108 HA -0.0023 -0.0009 0.0104 1653 ASP 108 CB 0.0008 -0.0044 0.0090 1654 ASP 108 HB1 0.0010 -0.0048 0.0080 1655 ASP 108 HB2 0.0016 -0.0058 0.0070 1656 ASP 108 CG 0.0028 -0.0053 0.0128 1657 ASP 108 OD1 0.0019 -0.0036 0.0157 1658 ASP 108 OD2 0.0053 -0.0079 0.0127 1659 ASP 108 C -0.0037 0.0007 0.0110 1660 ASP 108 O -0.0055 0.0020 0.0093 1661 HIS 109 N -0.0014 0.0006 0.0171 1662 HIS 109 HN -0.0002 -0.0016 0.0197 1663 HIS 109 CA -0.0023 0.0021 0.0190 1664 HIS 109 HA -0.0041 0.0054 0.0168 1665 HIS 109 CB -0.0029 0.0033 0.0254 1666 HIS 109 HB1 -0.0029 0.0033 0.0269 1667 HIS 109 HB2 -0.0013 0.0004 0.0277 1668 HIS 109 CD2 -0.0065 0.0098 0.0295 1669 HIS 109 HD2 -0.0053 0.0076 0.0319 1670 HIS 109 CG -0.0057 0.0083 0.0265 1671 HIS 109 NE2 -0.0094 0.0149 0.0292 1672 HIS 109 HE2 -0.0105 0.0169 0.0311 1673 HIS 109 ND1 -0.0081 0.0125 0.0242 1674 HIS 109 HD1 -0.0082 0.0127 0.0216 1675 HIS 109 CE1 -0.0102 0.0163 0.0260 1676 HIS 109 HE1 -0.0124 0.0202 0.0248 1677 HIS 109 C -0.0002 -0.0015 0.0172 1678 HIS 109 O -0.0010 -0.0001 0.0167 1679 ASP 110 N 0.0005 -0.0019 0.0135 1680 ASP 110 HN 0.0014 -0.0031 0.0142 1681 ASP 110 CA 0.0009 -0.0036 0.0118 1682 ASP 110 HA 0.0011 -0.0032 0.0131 1683 ASP 110 CB 0.0025 -0.0069 0.0114 1684 ASP 110 HB1 0.0027 -0.0081 0.0098 1685 ASP 110 HB2 0.0024 -0.0073 0.0103 1686 ASP 110 CG 0.0042 -0.0083 0.0143 1687 ASP 110 OD1 0.0042 -0.0069 0.0168 1688 ASP 110 OD2 0.0055 -0.0109 0.0139 1689 ASP 110 C -0.0005 -0.0030 0.0085 1690 ASP 110 O -0.0007 -0.0035 0.0071 1691 THR 111 N -0.0025 -0.0028 0.0063 1692 THR 111 HN -0.0028 -0.0024 0.0069 1693 THR 111 CA -0.0035 -0.0023 0.0036 1694 THR 111 HA -0.0030 -0.0030 0.0031 1695 THR 111 CB -0.0034 -0.0029 0.0013 1696 THR 111 HB -0.0039 -0.0028 -0.0007 1697 THR 111 OG1 -0.0044 -0.0018 0.0015 1698 THR 111 HG1 -0.0058 -0.0004 0.0010 1699 THR 111 CG2 -0.0013 -0.0052 0.0014 1700 THR 111 HG21 -0.0007 -0.0054 0.0034 1701 THR 111 HG22 -0.0011 -0.0057 -0.0002 1702 THR 111 HG23 -0.0004 -0.0062 0.0012 1703 THR 111 C -0.0056 0.0001 0.0038 1704 THR 111 O -0.0068 0.0009 0.0017 1705 THR 112 N -0.0047 0.0008 0.0082 1706 THR 112 HN -0.0040 -0.0009 0.0105 1707 THR 112 CA -0.0066 0.0045 0.0088 1708 THR 112 HA -0.0071 0.0060 0.0059 1709 THR 112 CB -0.0077 0.0065 0.0118 1710 THR 112 HB -0.0072 0.0052 0.0148 1711 THR 112 OG1 -0.0077 0.0066 0.0106 1712 THR 112 HG1 -0.0065 0.0041 0.0107 1713 THR 112 CG2 -0.0097 0.0105 0.0121 1714 THR 112 HG21 -0.0102 0.0118 0.0091 1715 THR 112 HG22 -0.0105 0.0119 0.0141 1716 THR 112 HG23 -0.0099 0.0108 0.0134 1717 THR 112 C -0.0067 0.0046 0.0104 1718 THR 112 O -0.0059 0.0026 0.0132 1719 PHE 113 N -0.0059 0.0060 0.0070 1720 PHE 113 HN -0.0063 0.0072 0.0057 1721 PHE 113 CA -0.0059 0.0059 0.0070 1722 PHE 113 HA -0.0056 0.0048 0.0087 1723 PHE 113 CB -0.0056 0.0048 0.0043 1724 PHE 113 HB1 -0.0055 0.0045 0.0044 1725 PHE 113 HB2 -0.0060 0.0062 0.0026 1726 PHE 113 CG -0.0048 0.0023 0.0036 1727 PHE 113 CD1 -0.0047 0.0019 0.0011 1728 PHE 113 HD1 -0.0051 0.0034 -0.0003 1729 PHE 113 CE1 -0.0040 -0.0005 0.0006 1730 PHE 113 HE1 -0.0039 -0.0007 -0.0014 1731 PHE 113 CZ -0.0034 -0.0024 0.0025 1732 PHE 113 HZ -0.0029 -0.0042 0.0020 1733 PHE 113 CD2 -0.0042 0.0002 0.0055 1734 PHE 113 HD2 -0.0043 0.0005 0.0074 1735 PHE 113 CE2 -0.0035 -0.0021 0.0049 1736 PHE 113 HE2 -0.0031 -0.0036 0.0064 1737 PHE 113 C -0.0067 0.0086 0.0073 1738 PHE 113 O -0.0073 0.0105 0.0070 1739 GLU 114 N -0.0066 0.0076 0.0083 1740 GLU 114 HN -0.0068 0.0036 0.0078 1741 GLU 114 CA -0.0059 0.0107 0.0078 1742 GLU 114 HA -0.0049 0.0148 0.0071 1743 GLU 114 CB -0.0086 0.0106 0.0120 1744 GLU 114 HB1 -0.0080 0.0130 0.0115 1745 GLU 114 HB2 -0.0095 0.0064 0.0125 1746 GLU 114 CG -0.0112 0.0129 0.0164 1747 GLU 114 HG1 -0.0121 0.0103 0.0173 1748 GLU 114 HG2 -0.0103 0.0169 0.0159 1749 GLU 114 CD -0.0137 0.0134 0.0204 1750 GLU 114 OE1 -0.0156 0.0161 0.0239 1751 GLU 114 OE2 -0.0137 0.0112 0.0200 1752 GLU 114 C -0.0035 0.0084 0.0037 1753 GLU 114 O -0.0031 0.0038 0.0022 1754 GLU 115 N 0.0041 0.0063 0.0043 1755 GLU 115 HN 0.0060 0.0082 0.0061 1756 GLU 115 CA 0.0072 0.0037 0.0001 1757 GLU 115 HA 0.0078 0.0039 0.0001 1758 GLU 115 CB 0.0130 0.0049 -0.0003 1759 GLU 115 HB1 0.0152 0.0027 -0.0038 1760 GLU 115 HB2 0.0125 0.0053 0.0003 1761 GLU 115 CG 0.0166 0.0084 0.0028 1762 GLU 115 HG1 0.0145 0.0106 0.0063 1763 GLU 115 HG2 0.0174 0.0079 0.0019 1764 GLU 115 CD 0.0221 0.0095 0.0025 1765 GLU 115 OE1 0.0248 0.0072 -0.0013 1766 GLU 115 OE2 0.0238 0.0127 0.0059 1767 GLU 115 C 0.0047 -0.0003 -0.0041 1768 GLU 115 O 0.0013 -0.0012 -0.0042 1769 ILE 116 N 0.0083 -0.0011 -0.0058 1770 ILE 116 HN 0.0095 -0.0007 -0.0041 1771 ILE 116 CA 0.0068 -0.0026 -0.0112 1772 ILE 116 HA 0.0051 -0.0029 -0.0126 1773 ILE 116 CB 0.0028 -0.0024 -0.0121 1774 ILE 116 HB 0.0044 -0.0020 -0.0102 1775 ILE 116 CG2 -0.0023 -0.0010 -0.0096 1776 ILE 116 HG21 -0.0016 0.0002 -0.0056 1777 ILE 116 HG22 -0.0052 -0.0006 -0.0097 1778 ILE 116 HG23 -0.0042 -0.0014 -0.0117 1779 ILE 116 CG1 0.0018 -0.0041 -0.0178 1780 ILE 116 HG11 0.0002 -0.0046 -0.0198 1781 ILE 116 HG12 0.0056 -0.0052 -0.0196 1782 ILE 116 CD -0.0020 -0.0040 -0.0187 1783 ILE 116 HD1 -0.0004 -0.0035 -0.0167 1784 ILE 116 HD2 -0.0025 -0.0052 -0.0228 1785 ILE 116 HD3 -0.0059 -0.0030 -0.0173 1786 ILE 116 C 0.0119 -0.0042 -0.0140 1787 ILE 116 O 0.0152 -0.0041 -0.0124 1788 ILE 117 N 0.0160 -0.0082 -0.0266 1789 ILE 117 HN 0.0083 -0.0093 -0.0291 1790 ILE 117 CA 0.0277 -0.0114 -0.0325 1791 ILE 117 HA 0.0357 -0.0087 -0.0270 1792 ILE 117 CB 0.0285 -0.0129 -0.0355 1793 ILE 117 HB 0.0194 -0.0149 -0.0400 1794 ILE 117 CG2 0.0397 -0.0172 -0.0437 1795 ILE 117 HG21 0.0403 -0.0180 -0.0453 1796 ILE 117 HG22 0.0382 -0.0214 -0.0522 1797 ILE 117 HG23 0.0489 -0.0155 -0.0400 1798 ILE 117 CG1 0.0300 -0.0073 -0.0244 1799 ILE 117 HG11 0.0354 -0.0042 -0.0179 1800 ILE 117 HG12 0.0359 -0.0085 -0.0265 1801 ILE 117 CD 0.0174 -0.0046 -0.0194 1802 ILE 117 HD1 0.0113 -0.0030 -0.0165 1803 ILE 117 HD2 0.0121 -0.0077 -0.0258 1804 ILE 117 HD3 0.0195 -0.0009 -0.0119 1805 ILE 117 C 0.0291 -0.0167 -0.0430 1806 ILE 117 O 0.0200 -0.0197 -0.0495 1807 ILE 118 N 0.0430 -0.0198 -0.0509 1808 ILE 118 HN 0.0539 -0.0204 -0.0426 1809 ILE 118 CA 0.0602 -0.0411 -0.1069 1810 ILE 118 HA 0.0296 -0.0204 -0.0657 1811 ILE 118 CB 0.0490 -0.0199 -0.0457 1812 ILE 118 HB 0.0635 -0.0225 -0.0407 1813 ILE 118 CG2 0.0482 -0.0224 -0.0547 1814 ILE 118 HG21 0.0520 -0.0204 -0.0445 1815 ILE 118 HG22 0.0580 -0.0283 -0.0655 1816 ILE 118 HG23 0.0343 -0.0203 -0.0609 1817 ILE 118 CG1 0.0379 -0.0118 -0.0287 1818 ILE 118 HG11 0.0429 -0.0104 -0.0194 1819 ILE 118 HG12 0.0407 -0.0103 -0.0212 1820 ILE 118 CD 0.0172 -0.0071 -0.0325 1821 ILE 118 HD1 0.0103 -0.0014 -0.0196 1822 ILE 118 HD2 0.0135 -0.0080 -0.0392 1823 ILE 118 HD3 0.0116 -0.0082 -0.0415 1824 ILE 118 C 0.0561 -0.0304 -0.0745 1825 ILE 118 OT1 0.0717 -0.0339 -0.0716 1826 ILE 118 OT2 0.0580 -0.0291 -0.0681