REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iwq_1_A DATA FIRST_RESID 1147 DATA SEQUENCE MQPRRVELWR EPSKSLGISI VGGRXXXXXX XXXEVMRGIF IKHVLEDSPA DATA SEQUENCE GKNGTLKPGD RIVEVDGMDL RDASHEQAVE AIRKAGNPVV FMVQSIISTR DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1147 M HA 0.000 nan 4.480 nan 0.000 0.227 1147 M C 0.000 176.309 176.300 0.015 0.000 1.140 1147 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1147 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1148 Q N 1.287 121.094 119.800 0.012 0.000 2.394 1148 Q HA 0.590 4.925 4.340 -0.008 0.000 0.248 1148 Q C -2.642 173.363 176.000 0.009 0.000 0.992 1148 Q CA -1.291 54.518 55.803 0.010 0.000 0.888 1148 Q CB -1.002 27.741 28.738 0.009 0.000 1.257 1148 Q HN 0.331 nan 8.270 nan 0.000 0.462 1149 P HA 0.281 nan 4.420 nan 0.000 0.271 1149 P C -0.728 176.576 177.300 0.007 0.000 1.218 1149 P CA -0.031 63.072 63.100 0.004 0.000 0.780 1149 P CB 0.557 32.257 31.700 0.000 0.000 0.901 1150 R N 1.163 121.669 120.500 0.010 0.000 2.739 1150 R HA 0.563 4.898 4.340 -0.008 0.000 0.271 1150 R C -0.995 175.319 176.300 0.024 0.000 1.010 1150 R CA -1.132 54.977 56.100 0.015 0.000 0.897 1150 R CB 1.697 32.005 30.300 0.014 0.000 1.236 1150 R HN 0.356 nan 8.270 nan 0.000 0.466 1151 R N 1.806 122.323 120.500 0.028 0.000 2.349 1151 R HA 0.467 4.802 4.340 -0.008 0.000 0.299 1151 R C -1.253 175.079 176.300 0.053 0.000 1.027 1151 R CA -0.492 55.631 56.100 0.039 0.000 0.958 1151 R CB 1.418 31.734 30.300 0.027 0.000 1.047 1151 R HN 0.445 nan 8.270 nan 0.000 0.468 1152 V N 4.172 124.138 119.914 0.087 0.000 2.577 1152 V HA 0.262 4.377 4.120 -0.008 0.000 0.303 1152 V C -0.907 175.267 176.094 0.134 0.000 1.042 1152 V CA -0.780 61.579 62.300 0.098 0.000 0.872 1152 V CB 1.930 33.789 31.823 0.060 0.000 0.998 1152 V HN 0.831 nan 8.190 nan 0.000 0.423 1153 E N 5.083 125.327 120.200 0.073 0.000 2.102 1153 E HA 0.507 4.853 4.350 -0.008 0.000 0.263 1153 E C -1.141 175.429 176.600 -0.051 0.000 0.894 1153 E CA -0.401 55.972 56.400 -0.045 0.000 0.746 1153 E CB 1.826 31.472 29.700 -0.090 0.000 1.129 1153 E HN 0.509 nan 8.360 nan 0.000 0.416 1154 L N 3.485 124.684 121.223 -0.039 0.000 2.264 1154 L HA 0.360 4.696 4.340 -0.008 0.000 0.289 1154 L C -0.655 176.137 176.870 -0.130 0.000 1.044 1154 L CA -0.697 54.163 54.840 0.034 0.000 0.807 1154 L CB 0.539 42.710 42.059 0.187 0.000 1.192 1154 L HN 0.481 nan 8.230 nan 0.000 0.425 1155 W N 3.880 125.216 121.300 0.060 0.000 2.331 1155 W HA 0.404 5.060 4.660 -0.007 0.000 0.306 1155 W C 0.486 177.028 176.519 0.038 0.000 1.162 1155 W CA -0.469 56.900 57.345 0.040 0.000 1.232 1155 W CB 0.581 30.058 29.460 0.028 0.000 1.235 1155 W HN 0.338 nan 8.180 nan 0.000 0.479 1156 R N 2.371 122.996 120.500 0.209 0.000 2.643 1156 R HA 0.193 4.528 4.340 -0.008 0.000 0.270 1156 R C -0.208 176.181 176.300 0.149 0.000 1.061 1156 R CA -0.159 56.024 56.100 0.139 0.000 1.107 1156 R CB 0.653 31.005 30.300 0.086 0.000 0.999 1156 R HN 0.464 nan 8.270 nan 0.000 0.460 1157 E N 2.311 122.573 120.200 0.105 0.000 2.222 1157 E HA 0.271 4.616 4.350 -0.008 0.000 0.267 1157 E C -2.386 174.250 176.600 0.061 0.000 0.884 1157 E CA -2.190 54.260 56.400 0.083 0.000 0.764 1157 E CB 1.933 31.676 29.700 0.072 0.000 1.169 1157 E HN 0.291 nan 8.360 nan 0.000 0.413 1158 P HA -0.003 nan 4.420 nan 0.000 0.265 1158 P C -0.373 176.948 177.300 0.035 0.000 1.193 1158 P CA 0.362 63.486 63.100 0.040 0.000 0.765 1158 P CB 0.572 32.292 31.700 0.034 0.000 0.823 1159 S N -0.945 114.774 115.700 0.031 0.000 3.261 1159 S HA -0.129 4.336 4.470 -0.008 0.000 0.287 1159 S C 0.201 174.819 174.600 0.030 0.000 1.281 1159 S CA 1.344 59.560 58.200 0.028 0.000 1.053 1159 S CB -1.341 61.873 63.200 0.023 0.000 1.251 1159 S HN 0.545 nan 8.310 nan 0.000 0.659 1160 K N 1.159 121.581 120.400 0.036 0.000 2.318 1160 K HA 0.727 5.042 4.320 -0.008 0.000 0.249 1160 K C 0.311 176.937 176.600 0.043 0.000 0.942 1160 K CA -0.200 56.111 56.287 0.040 0.000 0.808 1160 K CB 2.027 34.554 32.500 0.044 0.000 1.189 1160 K HN 0.488 nan 8.250 nan 0.000 0.428 1161 S N 0.775 116.502 115.700 0.044 0.000 2.614 1161 S HA 0.253 4.718 4.470 -0.008 0.000 0.265 1161 S C 1.425 176.058 174.600 0.054 0.000 1.303 1161 S CA -0.578 57.650 58.200 0.047 0.000 1.000 1161 S CB 0.106 63.335 63.200 0.047 0.000 0.935 1161 S HN 0.578 nan 8.310 nan 0.000 0.551 1162 L N 1.329 122.587 121.223 0.058 0.000 2.131 1162 L HA 0.115 4.450 4.340 -0.008 0.000 0.210 1162 L C 2.031 178.934 176.870 0.056 0.000 1.092 1162 L CA 1.043 55.923 54.840 0.068 0.000 0.759 1162 L CB -1.254 40.859 42.059 0.089 0.000 0.903 1162 L HN 1.169 nan 8.230 nan 0.000 0.435 1163 G N 0.684 109.515 108.800 0.051 0.000 2.131 1163 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.201 1163 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.201 1163 G C 0.059 174.986 174.900 0.045 0.000 1.000 1163 G CA 0.120 45.256 45.100 0.060 0.000 0.680 1163 G HN 0.416 nan 8.290 nan 0.000 0.514 1164 I N -2.194 118.376 120.570 -0.000 0.000 2.740 1164 I HA 0.922 5.088 4.170 -0.008 0.000 0.303 1164 I C -0.268 175.753 176.117 -0.159 0.000 1.044 1164 I CA -1.089 60.164 61.300 -0.079 0.000 1.064 1164 I CB 2.426 40.365 38.000 -0.101 0.000 1.249 1164 I HN 0.170 nan 8.210 nan 0.000 0.433 1165 S N 5.500 120.994 115.700 -0.342 0.000 2.500 1165 S HA 0.772 5.237 4.470 -0.008 0.000 0.301 1165 S C -0.605 173.893 174.600 -0.169 0.000 1.092 1165 S CA -0.746 57.266 58.200 -0.313 0.000 1.030 1165 S CB 1.285 64.099 63.200 -0.643 0.000 1.031 1165 S HN 0.715 nan 8.310 nan 0.000 0.483 1166 I N 2.406 122.943 120.570 -0.054 0.000 2.693 1166 I HA 0.926 5.092 4.170 -0.008 0.000 0.303 1166 I C -0.750 175.458 176.117 0.151 0.000 1.025 1166 I CA -1.170 60.137 61.300 0.012 0.000 1.086 1166 I CB 2.023 39.996 38.000 -0.045 0.000 1.268 1166 I HN 0.471 nan 8.210 nan 0.000 0.440 1167 V N 1.313 121.341 119.914 0.189 0.000 3.040 1167 V HA 1.079 5.194 4.120 -0.008 0.000 0.312 1167 V C 0.224 176.498 176.094 0.299 0.000 1.115 1167 V CA -0.006 62.448 62.300 0.257 0.000 0.998 1167 V CB 0.604 32.512 31.823 0.142 0.000 1.042 1167 V HN 1.700 nan 8.190 nan 0.000 0.433 1168 G N -0.144 108.835 108.800 0.299 0.000 2.566 1168 G HA2 0.576 4.532 3.960 -0.008 0.000 0.599 1168 G HA3 0.576 4.532 3.960 -0.008 0.000 0.599 1168 G C 0.205 175.272 174.900 0.280 0.000 1.292 1168 G CA -0.083 45.176 45.100 0.266 0.000 0.922 1168 G HN 3.150 nan 8.290 nan 0.000 0.514 1169 G N -2.575 106.331 108.800 0.177 0.000 2.375 1169 G HA2 0.681 4.636 3.960 -0.008 0.000 0.663 1169 G HA3 0.681 4.636 3.960 -0.008 0.000 0.663 1169 G C -0.034 174.920 174.900 0.091 0.000 1.391 1169 G CA 0.909 46.085 45.100 0.126 0.000 0.949 1169 G HN 2.679 nan 8.290 nan 0.000 0.646 1181 V N -1.541 118.384 119.914 0.019 0.000 2.809 1181 V HA 0.408 4.524 4.120 -0.008 0.000 0.256 1181 V C 1.118 177.223 176.094 0.019 0.000 1.080 1181 V CA 1.629 63.935 62.300 0.011 0.000 1.102 1181 V CB -0.104 31.719 31.823 0.000 0.000 0.705 1181 V HN 0.871 nan 8.190 nan 0.000 0.475 1182 M N 0.260 119.887 119.600 0.046 0.000 2.197 1182 M HA 0.426 4.901 4.480 -0.008 0.000 0.226 1182 M C 0.522 176.904 176.300 0.136 0.000 0.970 1182 M CA -0.449 54.906 55.300 0.091 0.000 1.036 1182 M CB 1.339 33.987 32.600 0.080 0.000 2.437 1182 M HN 0.142 nan 8.290 nan 0.000 0.432 1183 R N 1.995 122.575 120.500 0.134 0.000 2.073 1183 R HA 0.187 4.522 4.340 -0.008 0.000 0.229 1183 R C 0.955 177.329 176.300 0.123 0.000 1.120 1183 R CA 1.423 57.588 56.100 0.108 0.000 0.967 1183 R CB 0.092 30.438 30.300 0.077 0.000 0.862 1183 R HN 0.750 nan 8.270 nan 0.000 0.436 1184 G N 0.229 109.144 108.800 0.190 0.000 2.606 1184 G HA2 0.288 4.243 3.960 -0.008 0.000 0.252 1184 G HA3 0.288 4.243 3.960 -0.008 0.000 0.252 1184 G C -0.397 174.511 174.900 0.014 0.000 1.206 1184 G CA -0.600 44.525 45.100 0.041 0.000 0.861 1184 G HN 0.111 nan 8.290 nan 0.000 0.561 1185 I N 0.599 121.032 120.570 -0.228 0.000 2.331 1185 I HA 0.419 4.585 4.170 -0.008 0.000 0.292 1185 I C -0.665 175.231 176.117 -0.368 0.000 0.998 1185 I CA -0.335 60.879 61.300 -0.143 0.000 1.267 1185 I CB 0.485 38.412 38.000 -0.123 0.000 1.386 1185 I HN 0.181 nan 8.210 nan 0.000 0.476 1186 F N 5.235 125.189 119.950 0.007 0.000 2.588 1186 F HA 0.515 5.034 4.527 -0.012 0.000 0.314 1186 F C 0.411 176.196 175.800 -0.025 0.000 1.069 1186 F CA -0.798 57.198 58.000 -0.007 0.000 0.931 1186 F CB 1.718 40.719 39.000 0.001 0.000 1.260 1186 F HN 0.164 nan 8.300 nan 0.000 0.465 1187 I N 2.592 123.250 120.570 0.148 0.000 2.452 1187 I HA 0.091 4.256 4.170 -0.008 0.000 0.287 1187 I C 1.105 177.257 176.117 0.058 0.000 1.079 1187 I CA 0.159 61.482 61.300 0.038 0.000 1.387 1187 I CB 1.299 39.283 38.000 -0.025 0.000 1.404 1187 I HN 0.740 nan 8.210 nan 0.000 0.522 1188 K N 7.142 127.545 120.400 0.004 0.000 2.029 1188 K HA 0.020 4.335 4.320 -0.008 0.000 0.205 1188 K C 0.474 177.105 176.600 0.052 0.000 1.042 1188 K CA 0.798 57.092 56.287 0.011 0.000 0.949 1188 K CB 0.309 32.796 32.500 -0.021 0.000 0.740 1188 K HN 0.794 nan 8.250 nan 0.000 0.442 1189 H N -2.354 116.726 119.070 0.018 0.000 3.008 1189 H HA 0.463 5.013 4.556 -0.009 0.000 0.354 1189 H C -1.641 173.684 175.328 -0.004 0.000 1.252 1189 H CA -1.143 54.909 56.048 0.006 0.000 1.117 1189 H CB 1.563 31.330 29.762 0.008 0.000 1.857 1189 H HN -0.117 nan 8.280 nan 0.000 0.547 1190 V N 2.759 122.813 119.914 0.233 0.000 2.483 1190 V HA 0.201 4.316 4.120 -0.008 0.000 0.297 1190 V C 0.296 176.483 176.094 0.154 0.000 1.027 1190 V CA -0.841 61.542 62.300 0.139 0.000 0.855 1190 V CB 1.647 33.496 31.823 0.044 0.000 0.995 1190 V HN 0.541 nan 8.190 nan 0.000 0.424 1191 L N 3.317 124.632 121.223 0.153 0.000 2.418 1191 L HA 0.167 4.502 4.340 -0.008 0.000 0.274 1191 L C 1.714 178.610 176.870 0.045 0.000 1.135 1191 L CA 0.113 55.001 54.840 0.081 0.000 0.870 1191 L CB 0.852 42.961 42.059 0.083 0.000 1.154 1191 L HN 0.737 nan 8.230 nan 0.000 0.462 1192 E N 0.935 121.149 120.200 0.024 0.000 2.070 1192 E HA -0.225 4.120 4.350 -0.008 0.000 0.197 1192 E C 0.607 177.220 176.600 0.021 0.000 1.004 1192 E CA 1.542 57.953 56.400 0.018 0.000 0.805 1192 E CB -0.109 29.596 29.700 0.008 0.000 0.744 1192 E HN 0.721 nan 8.360 nan 0.000 0.451 1193 D N 0.310 120.722 120.400 0.020 0.000 2.524 1193 D HA 0.218 4.853 4.640 -0.008 0.000 0.222 1193 D C -0.929 175.390 176.300 0.030 0.000 1.142 1193 D CA 0.093 54.106 54.000 0.022 0.000 0.973 1193 D CB -0.385 40.425 40.800 0.016 0.000 1.025 1193 D HN 0.230 nan 8.370 nan 0.000 0.519 1194 S N 1.615 117.337 115.700 0.036 0.000 2.615 1194 S HA 0.427 4.893 4.470 -0.008 0.000 0.268 1194 S C -2.485 172.146 174.600 0.052 0.000 1.146 1194 S CA -1.020 57.208 58.200 0.045 0.000 0.818 1194 S CB 1.519 64.749 63.200 0.050 0.000 1.111 1194 S HN -0.061 nan 8.310 nan 0.000 0.465 1195 P HA -0.034 nan 4.420 nan 0.000 0.216 1195 P C 1.563 178.906 177.300 0.073 0.000 1.153 1195 P CA 2.421 65.572 63.100 0.085 0.000 0.858 1195 P CB -0.209 31.553 31.700 0.102 0.000 0.789 1196 A N -0.513 122.335 122.820 0.047 0.000 1.929 1196 A HA 0.011 4.326 4.320 -0.008 0.000 0.216 1196 A C 2.472 180.064 177.584 0.014 0.000 1.176 1196 A CA 1.824 53.868 52.037 0.011 0.000 0.628 1196 A CB -1.758 17.225 19.000 -0.028 0.000 0.816 1196 A HN 0.265 nan 8.150 nan 0.000 0.444 1197 G N -0.317 108.499 108.800 0.026 0.000 2.421 1197 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.216 1197 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.216 1197 G C 1.789 176.705 174.900 0.028 0.000 1.171 1197 G CA 1.335 46.450 45.100 0.025 0.000 0.775 1197 G HN 0.445 nan 8.290 nan 0.000 0.543 1198 K N 0.596 121.018 120.400 0.038 0.000 2.097 1198 K HA -0.071 4.244 4.320 -0.008 0.000 0.206 1198 K C 2.381 179.010 176.600 0.048 0.000 1.049 1198 K CA 1.010 57.321 56.287 0.041 0.000 0.933 1198 K CB -0.844 31.685 32.500 0.049 0.000 0.717 1198 K HN 0.562 nan 8.250 nan 0.000 0.442 1199 N N -0.147 118.590 118.700 0.061 0.000 2.036 1199 N HA -0.224 4.511 4.740 -0.008 0.000 0.195 1199 N C 1.654 177.188 175.510 0.040 0.000 1.037 1199 N CA 2.268 55.358 53.050 0.066 0.000 0.855 1199 N CB -0.211 38.316 38.487 0.066 0.000 1.033 1199 N HN 0.469 nan 8.380 nan 0.000 0.423 1200 G N -1.255 107.558 108.800 0.023 0.000 2.199 1200 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.254 1200 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.254 1200 G C 0.864 175.767 174.900 0.005 0.000 0.982 1200 G CA 1.368 46.476 45.100 0.014 0.000 0.632 1200 G HN 0.670 nan 8.290 nan 0.000 0.529 1201 T N -1.719 112.835 114.554 0.000 0.000 3.054 1201 T HA 0.624 4.969 4.350 -0.008 0.000 0.255 1201 T C 0.813 175.494 174.700 -0.031 0.000 1.035 1201 T CA -0.068 62.028 62.100 -0.006 0.000 0.941 1201 T CB 0.473 69.345 68.868 0.007 0.000 1.026 1201 T HN 0.362 nan 8.240 nan 0.000 0.533 1202 L N 2.057 123.246 121.223 -0.057 0.000 2.282 1202 L HA 0.575 4.910 4.340 -0.008 0.000 0.288 1202 L C -0.398 176.432 176.870 -0.066 0.000 1.033 1202 L CA -0.698 54.080 54.840 -0.104 0.000 0.807 1202 L CB 1.132 43.073 42.059 -0.196 0.000 1.209 1202 L HN 0.031 nan 8.230 nan 0.000 0.423 1203 K N 4.166 124.536 120.400 -0.049 0.000 2.435 1203 K HA 0.523 4.839 4.320 -0.008 0.000 0.251 1203 K C -2.577 174.024 176.600 0.001 0.000 0.954 1203 K CA -2.153 54.126 56.287 -0.014 0.000 0.820 1203 K CB 2.024 34.524 32.500 -0.001 0.000 1.292 1203 K HN 0.156 nan 8.250 nan 0.000 0.436 1204 P HA -0.032 nan 4.420 nan 0.000 0.265 1204 P C 0.684 178.012 177.300 0.046 0.000 1.187 1204 P CA 1.101 64.223 63.100 0.037 0.000 0.766 1204 P CB 0.354 32.080 31.700 0.044 0.000 0.820 1205 G N 1.392 110.238 108.800 0.077 0.000 2.199 1205 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.254 1205 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.254 1205 G C -0.105 174.933 174.900 0.229 0.000 0.982 1205 G CA -0.254 44.908 45.100 0.103 0.000 0.632 1205 G HN 0.512 nan 8.290 nan 0.000 0.529 1206 D N 0.526 121.020 120.400 0.158 0.000 2.390 1206 D HA 0.373 5.008 4.640 -0.008 0.000 0.249 1206 D C 0.833 177.194 176.300 0.102 0.000 1.144 1206 D CA -0.111 53.952 54.000 0.105 0.000 0.880 1206 D CB 0.734 41.533 40.800 -0.001 0.000 1.182 1206 D HN 0.417 nan 8.370 nan 0.000 0.451 1207 R N 3.074 123.553 120.500 -0.035 0.000 2.298 1207 R HA 0.277 4.612 4.340 -0.008 0.000 0.310 1207 R C -0.212 175.928 176.300 -0.268 0.000 1.068 1207 R CA -0.502 55.315 56.100 -0.472 0.000 0.957 1207 R CB 0.351 30.331 30.300 -0.533 0.000 1.003 1207 R HN 0.434 nan 8.270 nan 0.000 0.454 1208 I N 5.892 126.300 120.570 -0.271 0.000 2.322 1208 I HA 0.026 4.192 4.170 -0.008 0.000 0.292 1208 I C 0.835 176.884 176.117 -0.113 0.000 1.060 1208 I CA -0.289 60.950 61.300 -0.101 0.000 1.309 1208 I CB 1.547 39.542 38.000 -0.008 0.000 1.415 1208 I HN 0.540 nan 8.210 nan 0.000 0.492 1209 V N 5.158 125.033 119.914 -0.065 0.000 3.263 1209 V HA 0.165 4.280 4.120 -0.008 0.000 0.248 1209 V C 0.642 176.709 176.094 -0.044 0.000 1.145 1209 V CA 0.848 63.108 62.300 -0.067 0.000 1.107 1209 V CB -0.198 31.592 31.823 -0.055 0.000 0.797 1209 V HN 0.714 nan 8.190 nan 0.000 0.467 1210 E N -0.901 119.285 120.200 -0.024 0.000 2.390 1210 E HA 0.616 4.961 4.350 -0.008 0.000 0.277 1210 E C -1.831 174.729 176.600 -0.067 0.000 0.939 1210 E CA -0.413 55.960 56.400 -0.045 0.000 0.769 1210 E CB 3.336 33.009 29.700 -0.045 0.000 1.251 1210 E HN -0.063 nan 8.360 nan 0.000 0.450 1211 V N 1.996 121.829 119.914 -0.136 0.000 2.524 1211 V HA 0.143 4.259 4.120 -0.008 0.000 0.297 1211 V C -0.641 175.304 176.094 -0.249 0.000 1.035 1211 V CA -0.635 61.497 62.300 -0.281 0.000 0.867 1211 V CB 1.546 33.173 31.823 -0.326 0.000 1.004 1211 V HN 0.876 nan 8.190 nan 0.000 0.426 1212 D N 4.201 124.435 120.400 -0.276 0.000 2.708 1212 D HA -0.148 4.487 4.640 -0.008 0.000 0.236 1212 D C 1.266 177.481 176.300 -0.141 0.000 1.146 1212 D CA 2.356 56.230 54.000 -0.211 0.000 0.662 1212 D CB -0.905 39.761 40.800 -0.223 0.000 1.059 1212 D HN 1.461 nan 8.370 nan 0.000 0.428 1213 G N -1.017 107.712 108.800 -0.118 0.000 2.225 1213 G HA2 -0.366 3.590 3.960 -0.008 0.000 0.254 1213 G HA3 -0.366 3.590 3.960 -0.008 0.000 0.254 1213 G C 0.441 175.297 174.900 -0.073 0.000 0.988 1213 G CA 0.309 45.359 45.100 -0.083 0.000 0.625 1213 G HN 0.570 nan 8.290 nan 0.000 0.527 1214 M N 2.064 121.613 119.600 -0.085 0.000 2.144 1214 M HA 0.480 4.955 4.480 -0.008 0.000 0.356 1214 M C -0.275 175.986 176.300 -0.065 0.000 1.217 1214 M CA -0.671 54.586 55.300 -0.071 0.000 1.087 1214 M CB 0.795 33.348 32.600 -0.079 0.000 1.609 1214 M HN 0.107 nan 8.290 nan 0.000 0.467 1215 D N 4.786 125.155 120.400 -0.051 0.000 2.417 1215 D HA 0.080 4.715 4.640 -0.008 0.000 0.250 1215 D C -0.073 176.199 176.300 -0.047 0.000 1.166 1215 D CA 0.358 54.331 54.000 -0.045 0.000 0.881 1215 D CB 0.637 41.416 40.800 -0.035 0.000 1.164 1215 D HN 0.757 nan 8.370 nan 0.000 0.467 1216 L N 4.122 125.314 121.223 -0.051 0.000 2.910 1216 L HA 0.243 4.578 4.340 -0.008 0.000 0.252 1216 L C 1.975 178.812 176.870 -0.055 0.000 1.195 1216 L CA -0.226 54.582 54.840 -0.054 0.000 1.003 1216 L CB 0.224 42.245 42.059 -0.063 0.000 1.328 1216 L HN 0.254 nan 8.230 nan 0.000 0.540 1217 R N 0.535 121.006 120.500 -0.047 0.000 2.189 1217 R HA -0.045 4.290 4.340 -0.008 0.000 0.218 1217 R C 0.895 177.176 176.300 -0.031 0.000 1.074 1217 R CA 1.361 57.433 56.100 -0.046 0.000 0.991 1217 R CB -0.009 30.270 30.300 -0.036 0.000 0.883 1217 R HN 0.428 nan 8.270 nan 0.000 0.457 1218 D N -0.063 120.323 120.400 -0.023 0.000 2.819 1218 D HA 0.506 5.142 4.640 -0.008 0.000 0.326 1218 D C -0.291 176.004 176.300 -0.008 0.000 1.408 1218 D CA -0.061 53.933 54.000 -0.011 0.000 0.811 1218 D CB 0.611 41.407 40.800 -0.007 0.000 1.148 1218 D HN 0.303 nan 8.370 nan 0.000 0.457 1219 A N 0.575 123.386 122.820 -0.016 0.000 2.293 1219 A HA 0.732 5.047 4.320 -0.008 0.000 0.302 1219 A C 1.073 178.659 177.584 0.005 0.000 1.119 1219 A CA 0.176 52.205 52.037 -0.014 0.000 0.823 1219 A CB 0.726 19.707 19.000 -0.032 0.000 1.097 1219 A HN 0.876 nan 8.150 nan 0.000 0.491 1220 S N -0.048 115.660 115.700 0.014 0.000 2.614 1220 S HA 0.175 4.641 4.470 -0.008 0.000 0.265 1220 S C 0.923 175.557 174.600 0.056 0.000 1.303 1220 S CA 0.492 58.719 58.200 0.046 0.000 1.000 1220 S CB 0.275 63.502 63.200 0.046 0.000 0.935 1220 S HN 0.860 nan 8.310 nan 0.000 0.551 1221 H N 1.002 120.077 119.070 0.008 0.000 2.353 1221 H HA -0.117 4.444 4.556 0.008 0.000 0.298 1221 H C 1.680 177.011 175.328 0.005 0.000 1.103 1221 H CA 2.593 58.647 56.048 0.010 0.000 1.293 1221 H CB -0.139 29.633 29.762 0.015 0.000 1.372 1221 H HN 0.833 nan 8.280 nan 0.000 0.501 1222 E N 0.028 120.295 120.200 0.110 0.000 2.072 1222 E HA -0.152 4.193 4.350 -0.008 0.000 0.191 1222 E C 2.367 178.963 176.600 -0.007 0.000 0.985 1222 E CA 1.253 57.686 56.400 0.056 0.000 0.801 1222 E CB -0.045 29.692 29.700 0.062 0.000 0.750 1222 E HN 0.621 nan 8.360 nan 0.000 0.452 1223 Q N -0.011 119.782 119.800 -0.012 0.000 2.124 1223 Q HA -0.094 4.241 4.340 -0.008 0.000 0.202 1223 Q C 2.171 178.136 176.000 -0.058 0.000 0.977 1223 Q CA 1.351 57.136 55.803 -0.031 0.000 0.850 1223 Q CB -0.153 28.570 28.738 -0.024 0.000 0.901 1223 Q HN 0.307 nan 8.270 nan 0.000 0.429 1224 A N 0.163 122.932 122.820 -0.085 0.000 1.897 1224 A HA -0.097 4.218 4.320 -0.008 0.000 0.215 1224 A C 2.313 179.828 177.584 -0.114 0.000 1.181 1224 A CA 0.997 52.969 52.037 -0.108 0.000 0.620 1224 A CB -0.579 18.335 19.000 -0.143 0.000 0.821 1224 A HN 0.191 nan 8.150 nan 0.000 0.443 1225 V N 0.054 119.883 119.914 -0.142 0.000 2.261 1225 V HA -0.294 3.821 4.120 -0.008 0.000 0.246 1225 V C 2.540 178.597 176.094 -0.060 0.000 1.047 1225 V CA 2.438 64.676 62.300 -0.102 0.000 1.015 1225 V CB -0.732 31.044 31.823 -0.078 0.000 0.642 1225 V HN 0.770 nan 8.190 nan 0.000 0.446 1226 E N -0.006 120.163 120.200 -0.050 0.000 2.085 1226 E HA -0.251 4.094 4.350 -0.008 0.000 0.194 1226 E C 2.221 178.785 176.600 -0.060 0.000 0.994 1226 E CA 1.476 57.850 56.400 -0.042 0.000 0.801 1226 E CB -0.284 29.397 29.700 -0.032 0.000 0.743 1226 E HN 0.573 nan 8.360 nan 0.000 0.453 1227 A N 0.675 123.450 122.820 -0.075 0.000 1.902 1227 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 1227 A C 2.144 179.651 177.584 -0.129 0.000 1.181 1227 A CA 1.416 53.393 52.037 -0.100 0.000 0.623 1227 A CB -0.563 18.372 19.000 -0.109 0.000 0.818 1227 A HN 0.329 nan 8.150 nan 0.000 0.443 1228 I N -1.276 119.222 120.570 -0.120 0.000 2.233 1228 I HA -0.212 3.953 4.170 -0.008 0.000 0.243 1228 I C 2.758 178.822 176.117 -0.089 0.000 1.093 1228 I CA 1.210 62.432 61.300 -0.130 0.000 1.380 1228 I CB -0.324 37.647 38.000 -0.049 0.000 1.067 1228 I HN 0.245 nan 8.210 nan 0.000 0.413 1229 R N 0.879 121.344 120.500 -0.057 0.000 2.120 1229 R HA -0.127 4.209 4.340 -0.008 0.000 0.234 1229 R C 1.982 178.254 176.300 -0.048 0.000 1.123 1229 R CA 1.167 57.244 56.100 -0.039 0.000 0.975 1229 R CB -0.093 30.193 30.300 -0.024 0.000 0.866 1229 R HN 0.337 nan 8.270 nan 0.000 0.446 1230 K N -0.001 120.363 120.400 -0.060 0.000 2.426 1230 K HA 0.160 4.476 4.320 -0.008 0.000 0.193 1230 K C 0.478 177.031 176.600 -0.078 0.000 1.028 1230 K CA -0.017 56.235 56.287 -0.059 0.000 1.047 1230 K CB 0.576 33.044 32.500 -0.053 0.000 0.821 1230 K HN 0.076 nan 8.250 nan 0.000 0.513 1231 A N 1.365 124.120 122.820 -0.108 0.000 2.507 1231 A HA 0.318 4.633 4.320 -0.008 0.000 0.235 1231 A C 0.934 178.450 177.584 -0.112 0.000 1.070 1231 A CA 0.375 52.329 52.037 -0.139 0.000 0.768 1231 A CB 0.124 18.996 19.000 -0.212 0.000 1.011 1231 A HN 0.312 nan 8.150 nan 0.000 0.502 1232 G N -0.025 108.705 108.800 -0.117 0.000 2.873 1232 G HA2 0.384 4.339 3.960 -0.008 0.000 0.170 1232 G HA3 0.384 4.339 3.960 -0.008 0.000 0.170 1232 G C -0.190 174.639 174.900 -0.119 0.000 1.608 1232 G CA 0.054 45.098 45.100 -0.094 0.000 1.084 1232 G HN 0.827 nan 8.290 nan 0.000 0.563 1233 N N 0.451 119.077 118.700 -0.122 0.000 2.430 1233 N HA 0.456 5.191 4.740 -0.008 0.000 0.290 1233 N C -2.620 172.687 175.510 -0.338 0.000 1.063 1233 N CA -1.295 51.651 53.050 -0.174 0.000 0.883 1233 N CB 2.254 40.747 38.487 0.010 0.000 1.465 1233 N HN 0.226 nan 8.380 nan 0.000 0.493 1234 P HA 0.223 nan 4.420 nan 0.000 0.276 1234 P C -0.796 176.212 177.300 -0.487 0.000 1.252 1234 P CA -0.450 62.095 63.100 -0.925 0.000 0.802 1234 P CB 0.844 31.552 31.700 -1.654 0.000 1.035 1235 V N 1.616 121.312 119.914 -0.365 0.000 2.385 1235 V HA 0.121 4.237 4.120 -0.008 0.000 0.269 1235 V C 0.411 176.287 176.094 -0.362 0.000 1.043 1235 V CA -0.478 61.617 62.300 -0.343 0.000 0.906 1235 V CB 1.133 32.794 31.823 -0.269 0.000 0.995 1235 V HN 0.237 nan 8.190 nan 0.000 0.467 1236 V N 6.560 126.232 119.914 -0.403 0.000 2.350 1236 V HA 0.484 4.599 4.120 -0.008 0.000 0.276 1236 V C -0.333 175.568 176.094 -0.322 0.000 1.028 1236 V CA -0.324 61.825 62.300 -0.251 0.000 0.860 1236 V CB 0.874 32.585 31.823 -0.186 0.000 0.990 1236 V HN 0.622 nan 8.190 nan 0.000 0.453 1237 F N 4.338 124.234 119.950 -0.089 0.000 2.470 1237 F HA 0.679 5.199 4.527 -0.011 0.000 0.329 1237 F C 0.280 176.042 175.800 -0.063 0.000 1.072 1237 F CA -0.932 57.023 58.000 -0.075 0.000 0.989 1237 F CB 1.677 40.636 39.000 -0.069 0.000 1.193 1237 F HN 0.193 nan 8.300 nan 0.000 0.481 1238 M N 3.839 123.514 119.600 0.125 0.000 2.205 1238 M HA 0.552 5.027 4.480 -0.008 0.000 0.344 1238 M C -0.679 175.657 176.300 0.059 0.000 1.085 1238 M CA -0.768 54.572 55.300 0.067 0.000 1.001 1238 M CB 1.358 33.969 32.600 0.017 0.000 1.626 1238 M HN 0.458 nan 8.290 nan 0.000 0.442 1239 V N 1.654 121.587 119.914 0.031 0.000 3.001 1239 V HA 0.811 4.926 4.120 -0.008 0.000 0.314 1239 V C -1.108 174.979 176.094 -0.012 0.000 1.099 1239 V CA -0.725 61.571 62.300 -0.008 0.000 0.989 1239 V CB 2.334 34.136 31.823 -0.037 0.000 1.040 1239 V HN 0.950 nan 8.190 nan 0.000 0.434 1240 Q N 1.281 121.068 119.800 -0.022 0.000 2.271 1240 Q HA 0.535 4.870 4.340 -0.008 0.000 0.268 1240 Q C -0.907 175.110 176.000 0.027 0.000 1.021 1240 Q CA -0.347 55.456 55.803 -0.000 0.000 0.802 1240 Q CB 2.375 31.110 28.738 -0.004 0.000 1.282 1240 Q HN 0.997 nan 8.270 nan 0.000 0.431 1241 S N 3.272 118.994 115.700 0.038 0.000 2.585 1241 S HA 0.384 4.849 4.470 -0.008 0.000 0.273 1241 S C -0.151 174.498 174.600 0.082 0.000 1.339 1241 S CA -0.360 57.877 58.200 0.061 0.000 1.028 1241 S CB 0.548 63.771 63.200 0.039 0.000 0.906 1241 S HN 0.616 nan 8.310 nan 0.000 0.528 1242 I N 1.872 122.505 120.570 0.105 0.000 2.693 1242 I HA 0.482 4.647 4.170 -0.008 0.000 0.303 1242 I C -0.773 175.374 176.117 0.050 0.000 1.025 1242 I CA -1.281 60.080 61.300 0.103 0.000 1.086 1242 I CB 1.237 39.338 38.000 0.168 0.000 1.268 1242 I HN 0.552 nan 8.210 nan 0.000 0.440 1243 I N 5.171 125.761 120.570 0.034 0.000 2.692 1243 I HA 0.060 4.225 4.170 -0.008 0.000 0.284 1243 I C 0.268 176.386 176.117 0.002 0.000 1.159 1243 I CA 0.595 61.905 61.300 0.016 0.000 1.423 1243 I CB 0.991 38.999 38.000 0.013 0.000 1.380 1243 I HN 0.623 nan 8.210 nan 0.000 0.580 1244 S N 3.187 118.887 115.700 -0.001 0.000 2.632 1244 S HA 0.693 5.158 4.470 -0.008 0.000 0.289 1244 S C -0.643 173.952 174.600 -0.008 0.000 1.115 1244 S CA -0.768 57.426 58.200 -0.010 0.000 0.889 1244 S CB 2.140 65.333 63.200 -0.011 0.000 1.116 1244 S HN 0.497 nan 8.310 nan 0.000 0.486 1245 T N 1.380 115.928 114.554 -0.011 0.000 2.841 1245 T HA 0.498 4.844 4.350 -0.008 0.000 0.285 1245 T C -0.595 174.100 174.700 -0.009 0.000 0.991 1245 T CA -0.570 61.525 62.100 -0.008 0.000 0.966 1245 T CB 1.303 70.166 68.868 -0.009 0.000 0.962 1245 T HN 0.684 nan 8.240 nan 0.000 0.438 1246 R N 3.453 123.949 120.500 -0.006 0.000 2.265 1246 R HA 0.655 4.990 4.340 -0.008 0.000 0.314 1246 R C -0.906 175.391 176.300 -0.006 0.000 1.053 1246 R CA -0.229 55.868 56.100 -0.005 0.000 0.931 1246 R CB 0.269 30.567 30.300 -0.003 0.000 1.024 1246 R HN 0.571 nan 8.270 nan 0.000 0.457 1247 L N 0.000 121.219 121.223 -0.006 0.000 2.949 1247 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 1247 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1247 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 1247 L HN 0.000 nan 8.230 nan 0.000 0.502