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 1ijf_1_B DATA FIRST_RESID 1117 DATA SEQUENCE PAAKSIVTLD VKPWDDETNL EEMVANVKAI EMEGLTWGAH QFIPIGFGIK DATA SEQUENCE KLQINCVVED DKVSLDDLQQ SIEEDEDHVQ STDIAAMQKL 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 1117 P HA 0.000 nan 4.420 nan 0.000 0.216 1117 P C 0.000 177.291 177.300 -0.015 0.000 1.155 1117 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1117 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 1118 A N 0.640 123.450 122.820 -0.017 0.000 2.407 1118 A HA 0.637 4.959 4.320 0.003 0.000 0.248 1118 A C 0.641 178.212 177.584 -0.021 0.000 1.082 1118 A CA 0.184 52.209 52.037 -0.019 0.000 0.785 1118 A CB -0.029 18.957 19.000 -0.023 0.000 1.020 1118 A HN 0.827 nan 8.150 nan 0.000 0.489 1119 A N 2.360 125.168 122.820 -0.021 0.000 2.488 1119 A HA 0.484 4.806 4.320 0.003 0.000 0.249 1119 A C 0.416 177.984 177.584 -0.027 0.000 1.083 1119 A CA 0.318 52.342 52.037 -0.021 0.000 0.768 1119 A CB -0.064 18.924 19.000 -0.019 0.000 1.017 1119 A HN 0.787 nan 8.150 nan 0.000 0.496 1120 K N 0.950 121.334 120.400 -0.028 0.000 2.444 1120 K HA 0.715 5.037 4.320 0.003 0.000 0.252 1120 K C -1.048 175.532 176.600 -0.032 0.000 0.993 1120 K CA -0.619 55.647 56.287 -0.035 0.000 0.847 1120 K CB 2.413 34.891 32.500 -0.037 0.000 1.340 1120 K HN 0.607 nan 8.250 nan 0.000 0.446 1121 S N 0.836 116.513 115.700 -0.039 0.000 2.541 1121 S HA 0.462 4.934 4.470 0.003 0.000 0.280 1121 S C -1.250 173.327 174.600 -0.039 0.000 1.112 1121 S CA -0.747 57.433 58.200 -0.034 0.000 0.925 1121 S CB 1.380 64.561 63.200 -0.033 0.000 1.067 1121 S HN 0.571 nan 8.310 nan 0.000 0.479 1122 I N 2.995 123.548 120.570 -0.029 0.000 2.359 1122 I HA 0.675 4.847 4.170 0.003 0.000 0.294 1122 I C -1.377 174.729 176.117 -0.019 0.000 0.987 1122 I CA -0.526 60.758 61.300 -0.026 0.000 1.225 1122 I CB 0.725 38.715 38.000 -0.016 0.000 1.366 1122 I HN 0.367 nan 8.210 nan 0.000 0.466 1123 V N 5.413 125.316 119.914 -0.018 0.000 2.656 1123 V HA 0.471 4.593 4.120 0.003 0.000 0.307 1123 V C -0.258 175.849 176.094 0.022 0.000 1.051 1123 V CA -0.537 61.761 62.300 -0.004 0.000 0.893 1123 V CB 2.069 33.883 31.823 -0.016 0.000 0.999 1123 V HN 0.734 nan 8.190 nan 0.000 0.426 1124 T N 5.856 120.426 114.554 0.026 0.000 2.772 1124 T HA 0.634 4.985 4.350 0.003 0.000 0.288 1124 T C -0.420 174.306 174.700 0.042 0.000 0.994 1124 T CA -0.234 61.890 62.100 0.040 0.000 0.951 1124 T CB 0.626 69.509 68.868 0.025 0.000 0.933 1124 T HN 0.346 nan 8.240 nan 0.000 0.447 1125 L N 2.988 124.251 121.223 0.066 0.000 2.322 1125 L HA 0.534 4.876 4.340 0.003 0.000 0.279 1125 L C -0.164 176.725 176.870 0.032 0.000 1.036 1125 L CA -0.997 53.878 54.840 0.058 0.000 0.807 1125 L CB 1.194 43.313 42.059 0.100 0.000 1.226 1125 L HN 0.459 nan 8.230 nan 0.000 0.433 1126 D N 2.039 122.449 120.400 0.017 0.000 2.280 1126 D HA 0.389 5.031 4.640 0.003 0.000 0.236 1126 D C -0.764 175.533 176.300 -0.005 0.000 1.082 1126 D CA -0.071 53.933 54.000 0.005 0.000 0.834 1126 D CB 2.316 43.119 40.800 0.004 0.000 1.100 1126 D HN 0.000 nan 8.370 nan 0.000 0.486 1127 V N 3.646 123.553 119.914 -0.011 0.000 2.378 1127 V HA 0.283 4.405 4.120 0.003 0.000 0.288 1127 V C 0.021 176.098 176.094 -0.028 0.000 1.016 1127 V CA -0.809 61.474 62.300 -0.027 0.000 0.840 1127 V CB 1.462 33.263 31.823 -0.037 0.000 0.994 1127 V HN 0.253 nan 8.190 nan 0.000 0.431 1128 K N 7.433 127.790 120.400 -0.072 0.000 2.156 1128 K HA 0.546 4.868 4.320 0.003 0.000 0.271 1128 K C -2.385 174.113 176.600 -0.170 0.000 0.995 1128 K CA -1.905 54.325 56.287 -0.095 0.000 0.890 1128 K CB 1.406 33.835 32.500 -0.118 0.000 1.073 1128 K HN 0.361 nan 8.250 nan 0.000 0.454 1129 P HA 0.134 nan 4.420 nan 0.000 0.282 1129 P C 0.066 177.242 177.300 -0.205 0.000 1.287 1129 P CA -0.372 62.662 63.100 -0.109 0.000 0.792 1129 P CB 0.673 32.384 31.700 0.018 0.000 1.163 1130 W N -0.012 121.301 121.300 0.021 0.000 2.494 1130 W HA -0.036 4.625 4.660 0.002 0.000 0.286 1130 W C 0.646 177.166 176.519 0.001 0.000 1.218 1130 W CA 0.972 58.319 57.345 0.004 0.000 1.313 1130 W CB 0.098 29.549 29.460 -0.014 0.000 1.105 1130 W HN 0.458 nan 8.180 nan 0.000 0.561 1131 D N -2.925 117.607 120.400 0.220 0.000 2.838 1131 D HA -0.021 4.621 4.640 0.003 0.000 0.334 1131 D C 0.345 176.698 176.300 0.087 0.000 1.315 1131 D CA -0.163 53.917 54.000 0.134 0.000 0.917 1131 D CB -0.168 40.704 40.800 0.119 0.000 1.435 1131 D HN -0.127 nan 8.370 nan 0.000 0.517 1132 D N -0.797 119.645 120.400 0.069 0.000 2.378 1132 D HA -0.099 4.543 4.640 0.003 0.000 0.227 1132 D C 0.446 176.766 176.300 0.032 0.000 1.012 1132 D CA 0.628 54.659 54.000 0.051 0.000 0.905 1132 D CB 0.011 40.846 40.800 0.057 0.000 0.895 1132 D HN 0.418 nan 8.370 nan 0.000 0.532 1133 E N 0.256 120.478 120.200 0.037 0.000 2.489 1133 E HA 0.049 4.401 4.350 0.003 0.000 0.204 1133 E C 0.248 176.863 176.600 0.025 0.000 1.006 1133 E CA 0.055 56.468 56.400 0.022 0.000 0.936 1133 E CB 0.211 29.922 29.700 0.018 0.000 1.002 1133 E HN 0.143 nan 8.360 nan 0.000 0.488 1134 T N 2.957 117.541 114.554 0.050 0.000 2.934 1134 T HA -0.044 4.308 4.350 0.003 0.000 0.306 1134 T C 0.516 175.249 174.700 0.055 0.000 1.042 1134 T CA 0.022 62.166 62.100 0.073 0.000 1.145 1134 T CB 0.275 69.213 68.868 0.118 0.000 0.982 1134 T HN -0.013 nan 8.240 nan 0.000 0.544 1135 N N 3.397 122.161 118.700 0.107 0.000 2.400 1135 N HA 0.046 4.788 4.740 0.003 0.000 0.267 1135 N C 1.081 176.623 175.510 0.054 0.000 1.208 1135 N CA -0.044 53.053 53.050 0.077 0.000 0.951 1135 N CB 0.045 38.612 38.487 0.133 0.000 1.227 1135 N HN 0.555 nan 8.380 nan 0.000 0.488 1136 L N 2.090 123.246 121.223 -0.111 0.000 2.141 1136 L HA -0.080 4.262 4.340 0.003 0.000 0.209 1136 L C 1.956 178.743 176.870 -0.137 0.000 1.094 1136 L CA 0.797 55.502 54.840 -0.225 0.000 0.763 1136 L CB -0.122 41.490 42.059 -0.745 0.000 0.908 1136 L HN 0.443 nan 8.230 nan 0.000 0.437 1137 E N 0.432 120.549 120.200 -0.137 0.000 2.106 1137 E HA -0.197 4.154 4.350 0.003 0.000 0.192 1137 E C 2.015 178.589 176.600 -0.042 0.000 0.984 1137 E CA 1.027 57.422 56.400 -0.009 0.000 0.806 1137 E CB -0.020 29.673 29.700 -0.012 0.000 0.750 1137 E HN 0.569 nan 8.360 nan 0.000 0.458 1138 E N 0.444 120.593 120.200 -0.086 0.000 2.072 1138 E HA -0.121 4.231 4.350 0.003 0.000 0.191 1138 E C 2.111 178.494 176.600 -0.362 0.000 0.985 1138 E CA 0.665 56.946 56.400 -0.199 0.000 0.801 1138 E CB -0.117 29.482 29.700 -0.168 0.000 0.750 1138 E HN 0.151 nan 8.360 nan 0.000 0.452 1139 M N 0.624 120.033 119.600 -0.317 0.000 2.080 1139 M HA -0.177 4.305 4.480 0.003 0.000 0.260 1139 M C 2.426 178.611 176.300 -0.190 0.000 1.068 1139 M CA 1.364 56.513 55.300 -0.252 0.000 1.109 1139 M CB -0.047 32.535 32.600 -0.030 0.000 1.342 1139 M HN 0.089 nan 8.290 nan 0.000 0.405 1140 V N 0.247 120.089 119.914 -0.121 0.000 2.548 1140 V HA -0.139 3.983 4.120 0.003 0.000 0.249 1140 V C 2.280 178.181 176.094 -0.321 0.000 1.055 1140 V CA 1.822 63.959 62.300 -0.272 0.000 1.065 1140 V CB -0.627 30.963 31.823 -0.389 0.000 0.681 1140 V HN 0.586 nan 8.190 nan 0.000 0.462 1141 A N 0.118 122.806 122.820 -0.220 0.000 1.902 1141 A HA -0.265 4.057 4.320 0.003 0.000 0.217 1141 A C 1.943 179.399 177.584 -0.213 0.000 1.181 1141 A CA 2.296 54.216 52.037 -0.194 0.000 0.623 1141 A CB -0.925 17.999 19.000 -0.126 0.000 0.818 1141 A HN 0.746 nan 8.150 nan 0.000 0.443 1142 N N -0.348 118.219 118.700 -0.222 0.000 2.142 1142 N HA -0.101 4.641 4.740 0.003 0.000 0.186 1142 N C 1.574 176.961 175.510 -0.206 0.000 1.023 1142 N CA 1.212 54.152 53.050 -0.183 0.000 0.852 1142 N CB -0.196 38.180 38.487 -0.185 0.000 0.998 1142 N HN 0.262 nan 8.380 nan 0.000 0.424 1143 V N 1.747 121.477 119.914 -0.306 0.000 2.295 1143 V HA -0.225 3.897 4.120 0.003 0.000 0.246 1143 V C 1.913 177.581 176.094 -0.711 0.000 1.049 1143 V CA 1.648 63.684 62.300 -0.440 0.000 1.024 1143 V CB -0.344 31.137 31.823 -0.569 0.000 0.648 1143 V HN 0.276 nan 8.190 nan 0.000 0.447 1144 K N 0.181 120.108 120.400 -0.788 0.000 2.362 1144 K HA -0.022 4.300 4.320 0.003 0.000 0.200 1144 K C 1.968 178.392 176.600 -0.294 0.000 1.046 1144 K CA 1.100 56.875 56.287 -0.855 0.000 0.952 1144 K CB -0.253 31.915 32.500 -0.553 0.000 0.753 1144 K HN 0.492 nan 8.250 nan 0.000 0.466 1145 A N 1.097 123.817 122.820 -0.166 0.000 2.169 1145 A HA 0.058 4.379 4.320 0.003 0.000 0.212 1145 A C 0.890 178.519 177.584 0.074 0.000 1.153 1145 A CA 0.090 52.112 52.037 -0.024 0.000 0.756 1145 A CB -0.205 18.771 19.000 -0.040 0.000 0.813 1145 A HN 0.125 nan 8.150 nan 0.000 0.471 1146 I N 1.439 122.094 120.570 0.142 0.000 2.517 1146 I HA 0.047 4.219 4.170 0.003 0.000 0.285 1146 I C -0.226 176.085 176.117 0.323 0.000 1.106 1146 I CA 0.355 61.800 61.300 0.243 0.000 1.402 1146 I CB 0.546 38.741 38.000 0.325 0.000 1.399 1146 I HN 0.297 nan 8.210 nan 0.000 0.535 1147 E N 7.994 128.294 120.200 0.168 0.000 2.165 1147 E HA 0.605 4.957 4.350 0.003 0.000 0.266 1147 E C -0.973 175.656 176.600 0.048 0.000 0.889 1147 E CA -0.594 55.872 56.400 0.110 0.000 0.756 1147 E CB 2.043 31.791 29.700 0.080 0.000 1.131 1147 E HN 0.483 nan 8.360 nan 0.000 0.411 1148 M N 1.911 121.509 119.600 -0.004 0.000 2.386 1148 M HA 0.231 4.713 4.480 0.003 0.000 0.293 1148 M C -0.606 175.662 176.300 -0.052 0.000 1.120 1148 M CA -0.736 54.546 55.300 -0.030 0.000 0.909 1148 M CB 2.657 35.226 32.600 -0.052 0.000 1.661 1148 M HN 0.414 nan 8.290 nan 0.000 0.452 1149 E N 0.978 121.156 120.200 -0.037 0.000 2.417 1149 E HA 0.235 4.587 4.350 0.003 0.000 0.261 1149 E C 0.989 177.553 176.600 -0.060 0.000 1.000 1149 E CA 1.434 57.810 56.400 -0.040 0.000 0.919 1149 E CB 0.403 30.087 29.700 -0.027 0.000 0.955 1149 E HN 0.887 nan 8.360 nan 0.000 0.455 1150 G N 3.421 112.180 108.800 -0.068 0.000 2.176 1150 G HA2 -0.270 3.691 3.960 0.003 0.000 0.253 1150 G HA3 -0.270 3.691 3.960 0.003 0.000 0.253 1150 G C -0.282 174.541 174.900 -0.128 0.000 0.979 1150 G CA 0.235 45.285 45.100 -0.082 0.000 0.641 1150 G HN 0.525 nan 8.290 nan 0.000 0.530 1151 L N 1.724 122.845 121.223 -0.170 0.000 2.296 1151 L HA 0.857 5.199 4.340 0.003 0.000 0.286 1151 L C -0.297 176.378 176.870 -0.325 0.000 1.023 1151 L CA -0.258 54.403 54.840 -0.299 0.000 0.812 1151 L CB 2.088 43.915 42.059 -0.387 0.000 1.223 1151 L HN 0.044 nan 8.230 nan 0.000 0.421 1152 T N 4.194 118.542 114.554 -0.345 0.000 2.847 1152 T HA 0.347 4.699 4.350 0.003 0.000 0.291 1152 T C -0.927 173.618 174.700 -0.258 0.000 0.998 1152 T CA -0.071 61.891 62.100 -0.230 0.000 0.967 1152 T CB 0.315 69.120 68.868 -0.105 0.000 0.954 1152 T HN 0.536 nan 8.240 nan 0.000 0.441 1153 W N 1.987 123.283 121.300 -0.006 0.000 2.218 1153 W HA 0.545 5.207 4.660 0.003 0.000 0.326 1153 W C 1.022 177.542 176.519 0.001 0.000 1.276 1153 W CA -0.284 57.057 57.345 -0.006 0.000 1.210 1153 W CB 0.828 30.283 29.460 -0.010 0.000 1.143 1153 W HN 0.883 nan 8.180 nan 0.000 0.563 1154 G N 0.431 109.417 108.800 0.311 0.000 3.211 1154 G HA2 0.653 4.615 3.960 0.003 0.000 0.167 1154 G HA3 0.653 4.615 3.960 0.003 0.000 0.167 1154 G C -0.865 174.132 174.900 0.161 0.000 1.212 1154 G CA -0.727 44.476 45.100 0.172 0.000 0.928 1154 G HN 0.683 nan 8.290 nan 0.000 0.607 1155 A N -0.734 122.140 122.820 0.091 0.000 2.406 1155 A HA 0.613 4.935 4.320 0.003 0.000 0.243 1155 A C 0.007 177.629 177.584 0.063 0.000 1.082 1155 A CA 0.547 52.607 52.037 0.038 0.000 0.786 1155 A CB -0.185 18.807 19.000 -0.014 0.000 1.029 1155 A HN 1.482 nan 8.150 nan 0.000 0.495 1156 H N -1.661 117.349 119.070 -0.100 0.000 3.016 1156 H HA 0.774 5.331 4.556 0.003 0.000 0.362 1156 H C -1.039 174.136 175.328 -0.254 0.000 1.233 1156 H CA -0.802 55.131 56.048 -0.192 0.000 1.124 1156 H CB 0.950 30.546 29.762 -0.276 0.000 1.850 1156 H HN 0.595 nan 8.280 nan 0.000 0.549 1157 Q N 0.833 120.477 119.800 -0.260 0.000 2.418 1157 Q HA 0.380 4.721 4.340 0.003 0.000 0.282 1157 Q C -1.657 174.139 176.000 -0.341 0.000 1.044 1157 Q CA -0.945 54.684 55.803 -0.289 0.000 0.813 1157 Q CB 2.831 31.491 28.738 -0.130 0.000 1.428 1157 Q HN 0.476 nan 8.270 nan 0.000 0.402 1158 F N 1.837 121.824 119.950 0.062 0.000 2.404 1158 F HA 0.429 4.958 4.527 0.003 0.000 0.354 1158 F C -0.161 175.655 175.800 0.027 0.000 1.122 1158 F CA -0.648 57.383 58.000 0.052 0.000 1.080 1158 F CB 0.843 39.873 39.000 0.050 0.000 1.131 1158 F HN 0.216 nan 8.300 nan 0.000 0.471 1159 I N 5.303 125.976 120.570 0.172 0.000 2.362 1159 I HA 0.331 4.502 4.170 0.003 0.000 0.289 1159 I C -2.477 173.694 176.117 0.091 0.000 0.994 1159 I CA -2.935 58.424 61.300 0.097 0.000 1.158 1159 I CB 1.559 39.591 38.000 0.054 0.000 1.315 1159 I HN 0.237 nan 8.210 nan 0.000 0.451 1160 P HA 0.206 nan 4.420 nan 0.000 0.268 1160 P C 0.807 178.135 177.300 0.046 0.000 1.204 1160 P CA 0.094 63.225 63.100 0.053 0.000 0.768 1160 P CB 0.629 32.348 31.700 0.031 0.000 0.842 1161 I N -0.245 120.358 120.570 0.056 0.000 4.240 1161 I HA 0.570 4.742 4.170 0.003 0.000 0.331 1161 I C 0.478 176.641 176.117 0.077 0.000 1.381 1161 I CA -0.260 61.076 61.300 0.060 0.000 1.136 1161 I CB 0.153 38.194 38.000 0.067 0.000 1.137 1161 I HN 0.469 nan 8.210 nan 0.000 0.411 1162 G N 0.828 109.661 108.800 0.056 0.000 2.525 1162 G HA2 0.019 3.981 3.960 0.003 0.000 0.685 1162 G HA3 0.019 3.981 3.960 0.003 0.000 0.685 1162 G C -0.301 174.681 174.900 0.137 0.000 1.285 1162 G CA -0.588 44.517 45.100 0.008 0.000 0.849 1162 G HN 0.248 nan 8.290 nan 0.000 0.653 1163 F N -0.400 119.559 119.950 0.014 0.000 3.084 1163 F HA -0.128 4.400 4.527 0.001 0.000 0.286 1163 F C 2.266 178.075 175.800 0.014 0.000 0.855 1163 F CA 2.719 60.728 58.000 0.014 0.000 1.091 1163 F CB -1.325 37.685 39.000 0.015 0.000 1.177 1163 F HN 2.556 nan 8.300 nan 0.000 0.542 1164 G N -0.687 108.172 108.800 0.097 0.000 2.176 1164 G HA2 -0.333 3.628 3.960 0.003 0.000 0.253 1164 G HA3 -0.333 3.628 3.960 0.003 0.000 0.253 1164 G C 0.234 175.179 174.900 0.075 0.000 0.979 1164 G CA 0.004 45.148 45.100 0.072 0.000 0.641 1164 G HN 0.514 nan 8.290 nan 0.000 0.530 1165 I N 0.878 121.509 120.570 0.102 0.000 2.428 1165 I HA 0.447 4.619 4.170 0.003 0.000 0.289 1165 I C 0.480 176.641 176.117 0.073 0.000 1.019 1165 I CA -0.181 61.170 61.300 0.085 0.000 1.351 1165 I CB 1.258 39.317 38.000 0.099 0.000 1.412 1165 I HN -0.064 nan 8.210 nan 0.000 0.513 1166 K N 6.032 126.473 120.400 0.067 0.000 2.378 1166 K HA 0.468 4.790 4.320 0.003 0.000 0.252 1166 K C -1.008 175.664 176.600 0.120 0.000 0.931 1166 K CA -1.037 55.307 56.287 0.095 0.000 0.794 1166 K CB 2.541 35.104 32.500 0.105 0.000 1.181 1166 K HN 0.514 nan 8.250 nan 0.000 0.425 1167 K N 1.513 121.991 120.400 0.129 0.000 2.123 1167 K HA 0.470 4.792 4.320 0.003 0.000 0.248 1167 K C -0.714 175.992 176.600 0.177 0.000 0.969 1167 K CA -0.981 55.375 56.287 0.116 0.000 0.882 1167 K CB 1.150 33.684 32.500 0.058 0.000 1.080 1167 K HN 0.318 nan 8.250 nan 0.000 0.441 1168 L N 1.177 122.480 121.223 0.133 0.000 2.292 1168 L HA 0.281 4.623 4.340 0.003 0.000 0.284 1168 L C -0.872 175.975 176.870 -0.039 0.000 1.065 1168 L CA 0.219 55.075 54.840 0.026 0.000 0.806 1168 L CB 1.285 43.345 42.059 0.001 0.000 1.175 1168 L HN 0.829 nan 8.230 nan 0.000 0.431 1169 Q N 5.214 124.965 119.800 -0.081 0.000 2.339 1169 Q HA 0.574 4.916 4.340 0.003 0.000 0.268 1169 Q C -1.532 174.448 176.000 -0.034 0.000 1.027 1169 Q CA -0.321 55.461 55.803 -0.036 0.000 0.759 1169 Q CB 1.506 30.231 28.738 -0.021 0.000 1.244 1169 Q HN 0.832 nan 8.270 nan 0.000 0.464 1170 I N 3.167 123.739 120.570 0.004 0.000 2.582 1170 I HA 0.488 4.660 4.170 0.003 0.000 0.292 1170 I C -1.254 174.941 176.117 0.130 0.000 1.066 1170 I CA -0.862 60.471 61.300 0.057 0.000 1.053 1170 I CB 1.805 39.795 38.000 -0.017 0.000 1.241 1170 I HN 0.603 nan 8.210 nan 0.000 0.421 1171 N N 5.900 124.687 118.700 0.145 0.000 2.508 1171 N HA 0.632 5.374 4.740 0.003 0.000 0.285 1171 N C -1.117 174.516 175.510 0.204 0.000 1.144 1171 N CA -0.330 52.800 53.050 0.132 0.000 0.978 1171 N CB 1.624 40.159 38.487 0.081 0.000 1.180 1171 N HN 0.739 nan 8.380 nan 0.000 0.484 1172 C N -1.552 117.798 119.300 0.082 0.000 3.239 1172 C HA 0.724 5.186 4.460 0.003 0.000 0.329 1172 C C -0.932 173.995 174.990 -0.104 0.000 1.252 1172 C CA -0.855 58.126 59.018 -0.062 0.000 1.323 1172 C CB 0.573 28.109 27.740 -0.340 0.000 1.663 1172 C HN 0.348 nan 8.230 nan 0.000 0.487 1173 V N 2.534 122.359 119.914 -0.148 0.000 2.495 1173 V HA 0.791 4.912 4.120 0.003 0.000 0.298 1173 V C 0.058 176.059 176.094 -0.155 0.000 1.031 1173 V CA -0.227 62.006 62.300 -0.112 0.000 0.871 1173 V CB 1.521 33.299 31.823 -0.075 0.000 0.988 1173 V HN 1.251 nan 8.190 nan 0.000 0.432 1174 V N 1.313 121.152 119.914 -0.124 0.000 2.680 1174 V HA 0.640 4.762 4.120 0.003 0.000 0.309 1174 V C -0.318 175.724 176.094 -0.086 0.000 1.052 1174 V CA -0.842 61.382 62.300 -0.126 0.000 0.908 1174 V CB 1.895 33.641 31.823 -0.128 0.000 1.001 1174 V HN 0.854 nan 8.190 nan 0.000 0.431 1175 E N 2.855 123.006 120.200 -0.081 0.000 2.217 1175 E HA 0.103 4.455 4.350 0.003 0.000 0.279 1175 E C -0.018 176.551 176.600 -0.052 0.000 1.068 1175 E CA -0.280 56.086 56.400 -0.058 0.000 0.882 1175 E CB 1.094 30.763 29.700 -0.052 0.000 1.039 1175 E HN 0.751 nan 8.360 nan 0.000 0.418 1176 D N 2.941 123.316 120.400 -0.042 0.000 2.149 1176 D HA -0.196 4.445 4.640 0.003 0.000 0.194 1176 D C 0.812 177.093 176.300 -0.031 0.000 1.001 1176 D CA 1.406 55.384 54.000 -0.035 0.000 0.849 1176 D CB 0.076 40.860 40.800 -0.028 0.000 0.939 1176 D HN 0.435 nan 8.370 nan 0.000 0.449 1177 D N -0.355 120.028 120.400 -0.029 0.000 2.347 1177 D HA -0.008 4.633 4.640 0.003 0.000 0.215 1177 D C 1.627 177.912 176.300 -0.026 0.000 0.976 1177 D CA 0.557 54.542 54.000 -0.024 0.000 0.884 1177 D CB 0.167 40.954 40.800 -0.020 0.000 0.915 1177 D HN 0.283 nan 8.370 nan 0.000 0.526 1178 K N -0.404 119.976 120.400 -0.033 0.000 2.365 1178 K HA 0.166 4.488 4.320 0.003 0.000 0.195 1178 K C 0.105 176.681 176.600 -0.041 0.000 1.079 1178 K CA 0.189 56.455 56.287 -0.035 0.000 0.979 1178 K CB 1.738 34.215 32.500 -0.039 0.000 0.929 1178 K HN -0.123 nan 8.250 nan 0.000 0.523 1179 V N 2.043 121.926 119.914 -0.051 0.000 2.357 1179 V HA 0.149 4.271 4.120 0.003 0.000 0.284 1179 V C -0.310 175.756 176.094 -0.047 0.000 1.018 1179 V CA -0.826 61.439 62.300 -0.059 0.000 0.841 1179 V CB 1.389 33.156 31.823 -0.094 0.000 0.991 1179 V HN 0.090 nan 8.190 nan 0.000 0.437 1180 S N 4.736 120.416 115.700 -0.033 0.000 2.499 1180 S HA 0.395 4.866 4.470 0.003 0.000 0.275 1180 S C 0.976 175.563 174.600 -0.022 0.000 1.257 1180 S CA -0.543 57.643 58.200 -0.022 0.000 1.050 1180 S CB 0.579 63.771 63.200 -0.012 0.000 0.937 1180 S HN 0.615 nan 8.310 nan 0.000 0.490 1181 L N 3.739 124.950 121.223 -0.020 0.000 2.240 1181 L HA 0.018 4.360 4.340 0.003 0.000 0.211 1181 L C 1.854 178.725 176.870 0.001 0.000 1.106 1181 L CA 0.693 55.524 54.840 -0.014 0.000 0.793 1181 L CB -0.360 41.690 42.059 -0.015 0.000 0.927 1181 L HN 0.557 nan 8.230 nan 0.000 0.446 1182 D N 0.247 120.647 120.400 0.001 0.000 2.097 1182 D HA -0.187 4.455 4.640 0.003 0.000 0.195 1182 D C 1.777 178.084 176.300 0.012 0.000 0.989 1182 D CA 1.233 55.237 54.000 0.007 0.000 0.827 1182 D CB -0.080 40.722 40.800 0.004 0.000 0.966 1182 D HN 0.196 nan 8.370 nan 0.000 0.456 1183 D N -0.309 120.096 120.400 0.009 0.000 2.117 1183 D HA -0.110 4.532 4.640 0.003 0.000 0.197 1183 D C 2.043 178.358 176.300 0.026 0.000 0.987 1183 D CA 0.293 54.302 54.000 0.015 0.000 0.829 1183 D CB -0.308 40.497 40.800 0.008 0.000 0.961 1183 D HN 0.117 nan 8.370 nan 0.000 0.460 1184 L N 0.936 122.173 121.223 0.024 0.000 2.046 1184 L HA -0.160 4.182 4.340 0.003 0.000 0.208 1184 L C 2.043 178.955 176.870 0.070 0.000 1.077 1184 L CA 1.713 56.583 54.840 0.049 0.000 0.747 1184 L CB -0.564 41.512 42.059 0.028 0.000 0.896 1184 L HN -0.007 nan 8.230 nan 0.000 0.432 1185 Q N -0.999 118.831 119.800 0.050 0.000 2.084 1185 Q HA -0.283 4.059 4.340 0.003 0.000 0.202 1185 Q C 2.248 178.272 176.000 0.040 0.000 0.978 1185 Q CA 1.919 57.750 55.803 0.046 0.000 0.844 1185 Q CB -0.228 28.527 28.738 0.029 0.000 0.898 1185 Q HN 0.673 nan 8.270 nan 0.000 0.426 1186 Q N 0.129 119.950 119.800 0.035 0.000 2.084 1186 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 1186 Q C 2.011 178.036 176.000 0.042 0.000 0.978 1186 Q CA 1.586 57.409 55.803 0.034 0.000 0.844 1186 Q CB 0.086 28.841 28.738 0.029 0.000 0.898 1186 Q HN 0.198 nan 8.270 nan 0.000 0.426 1187 S N 0.439 116.169 115.700 0.049 0.000 2.368 1187 S HA -0.108 4.364 4.470 0.003 0.000 0.225 1187 S C 1.836 176.472 174.600 0.059 0.000 1.030 1187 S CA 1.175 59.409 58.200 0.057 0.000 0.999 1187 S CB -0.208 63.033 63.200 0.068 0.000 0.844 1187 S HN 0.384 nan 8.310 nan 0.000 0.459 1188 I N 1.513 122.122 120.570 0.065 0.000 2.226 1188 I HA -0.189 3.983 4.170 0.003 0.000 0.245 1188 I C 2.191 178.330 176.117 0.036 0.000 1.100 1188 I CA 1.263 62.591 61.300 0.048 0.000 1.374 1188 I CB -0.406 37.625 38.000 0.050 0.000 1.057 1188 I HN 0.311 nan 8.210 nan 0.000 0.413 1189 E N 0.587 120.809 120.200 0.036 0.000 2.472 1189 E HA -0.195 4.156 4.350 0.003 0.000 0.200 1189 E C 1.683 178.321 176.600 0.065 0.000 1.046 1189 E CA 0.483 56.906 56.400 0.037 0.000 0.871 1189 E CB -0.054 29.663 29.700 0.027 0.000 0.806 1189 E HN 0.509 nan 8.360 nan 0.000 0.533 1190 E N 0.910 121.148 120.200 0.063 0.000 2.347 1190 E HA -0.131 4.221 4.350 0.003 0.000 0.196 1190 E C 0.471 177.125 176.600 0.091 0.000 1.008 1190 E CA 0.322 56.765 56.400 0.071 0.000 0.852 1190 E CB 0.091 29.825 29.700 0.057 0.000 0.783 1190 E HN 0.082 nan 8.360 nan 0.000 0.505 1191 D N 1.233 121.692 120.400 0.098 0.000 2.688 1191 D HA -0.028 4.614 4.640 0.003 0.000 0.228 1191 D C 0.755 177.180 176.300 0.208 0.000 1.116 1191 D CA 0.163 54.249 54.000 0.144 0.000 1.023 1191 D CB -0.040 40.828 40.800 0.114 0.000 1.100 1191 D HN 0.017 nan 8.370 nan 0.000 0.487 1192 E N 0.413 120.733 120.200 0.201 0.000 2.209 1192 E HA -0.167 4.185 4.350 0.003 0.000 0.196 1192 E C 0.730 177.540 176.600 0.350 0.000 0.993 1192 E CA 0.770 57.346 56.400 0.293 0.000 0.819 1192 E CB 0.341 30.160 29.700 0.198 0.000 0.745 1192 E HN 0.550 nan 8.360 nan 0.000 0.477 1193 D N -0.688 119.825 120.400 0.188 0.000 2.219 1193 D HA -0.116 4.526 4.640 0.003 0.000 0.205 1193 D C 1.231 177.506 176.300 -0.041 0.000 0.970 1193 D CA 1.197 55.202 54.000 0.007 0.000 0.851 1193 D CB 0.052 40.785 40.800 -0.111 0.000 0.943 1193 D HN 0.415 nan 8.370 nan 0.000 0.488 1194 H N -1.394 117.823 119.070 0.245 0.000 2.800 1194 H HA 0.213 4.771 4.556 0.003 0.000 0.257 1194 H C 0.244 175.624 175.328 0.087 0.000 0.967 1194 H CA -0.053 56.111 56.048 0.193 0.000 1.192 1194 H CB 0.800 30.609 29.762 0.078 0.000 1.441 1194 H HN -0.179 nan 8.280 nan 0.000 0.461 1195 V N 2.439 122.442 119.914 0.148 0.000 2.407 1195 V HA 0.085 4.207 4.120 0.003 0.000 0.278 1195 V C 0.929 176.731 176.094 -0.487 0.000 1.037 1195 V CA -0.065 62.157 62.300 -0.131 0.000 0.900 1195 V CB 1.870 33.675 31.823 -0.031 0.000 0.983 1195 V HN 0.414 nan 8.190 nan 0.000 0.459 1196 Q N 3.612 122.880 119.800 -0.886 0.000 2.259 1196 Q HA 0.117 4.459 4.340 0.003 0.000 0.201 1196 Q C 0.687 176.370 176.000 -0.530 0.000 0.938 1196 Q CA 1.022 56.052 55.803 -1.288 0.000 0.872 1196 Q CB 0.728 28.615 28.738 -1.417 0.000 0.971 1196 Q HN 0.928 nan 8.270 nan 0.000 0.494 1197 S N -1.138 114.366 115.700 -0.326 0.000 2.615 1197 S HA 0.466 4.937 4.470 0.003 0.000 0.268 1197 S C -0.750 173.787 174.600 -0.105 0.000 1.146 1197 S CA -0.328 57.774 58.200 -0.164 0.000 0.818 1197 S CB 1.452 64.568 63.200 -0.139 0.000 1.111 1197 S HN 0.255 nan 8.310 nan 0.000 0.465 1198 T N -1.136 113.385 114.554 -0.056 0.000 2.903 1198 T HA 0.843 5.194 4.350 0.003 0.000 0.299 1198 T C -1.868 172.822 174.700 -0.016 0.000 1.093 1198 T CA -0.557 61.526 62.100 -0.028 0.000 1.002 1198 T CB 1.969 70.835 68.868 -0.003 0.000 1.127 1198 T HN 0.666 nan 8.240 nan 0.000 0.488 1199 D N 0.575 120.971 120.400 -0.006 0.000 2.602 1199 D HA 0.367 5.009 4.640 0.003 0.000 0.236 1199 D C -0.760 175.545 176.300 0.008 0.000 1.209 1199 D CA -0.533 53.467 54.000 -0.001 0.000 0.831 1199 D CB 2.526 43.323 40.800 -0.005 0.000 1.478 1199 D HN 0.596 nan 8.370 nan 0.000 0.438 1200 I N 1.928 122.504 120.570 0.009 0.000 2.301 1200 I HA 0.174 4.346 4.170 0.003 0.000 0.292 1200 I C 1.401 177.523 176.117 0.009 0.000 1.046 1200 I CA -0.132 61.175 61.300 0.012 0.000 1.282 1200 I CB 1.512 39.517 38.000 0.008 0.000 1.409 1200 I HN 0.472 nan 8.210 nan 0.000 0.484 1201 A N 5.659 128.486 122.820 0.012 0.000 1.929 1201 A HA 0.474 4.796 4.320 0.003 0.000 0.216 1201 A C 0.994 178.583 177.584 0.008 0.000 1.176 1201 A CA 1.223 53.266 52.037 0.010 0.000 0.628 1201 A CB 0.051 19.058 19.000 0.012 0.000 0.816 1201 A HN 0.811 nan 8.150 nan 0.000 0.444 1202 A N -1.454 121.371 122.820 0.008 0.000 2.569 1202 A HA 0.605 4.926 4.320 0.003 0.000 0.292 1202 A C -0.816 176.771 177.584 0.004 0.000 1.032 1202 A CA -0.042 51.998 52.037 0.005 0.000 0.669 1202 A CB 0.268 19.271 19.000 0.004 0.000 1.290 1202 A HN 1.043 nan 8.150 nan 0.000 0.422 1203 M N 0.231 119.831 119.600 -0.000 0.000 2.465 1203 M HA 0.799 5.280 4.480 0.003 0.000 0.284 1203 M C -1.788 174.508 176.300 -0.006 0.000 1.212 1203 M CA -0.700 54.597 55.300 -0.004 0.000 0.910 1203 M CB 2.277 34.873 32.600 -0.006 0.000 1.725 1203 M HN 0.546 nan 8.290 nan 0.000 0.477 1204 Q N 1.660 121.455 119.800 -0.009 0.000 2.456 1204 Q HA 0.499 4.841 4.340 0.003 0.000 0.284 1204 Q C -1.700 174.293 176.000 -0.013 0.000 1.061 1204 Q CA -0.841 54.957 55.803 -0.009 0.000 0.799 1204 Q CB 3.488 32.222 28.738 -0.008 0.000 1.445 1204 Q HN 0.865 nan 8.270 nan 0.000 0.411 1205 K N 1.325 121.718 120.400 -0.012 0.000 2.202 1205 K HA 0.470 4.792 4.320 0.003 0.000 0.264 1205 K C -0.605 175.986 176.600 -0.014 0.000 1.010 1205 K CA -0.183 56.095 56.287 -0.014 0.000 0.940 1205 K CB 0.610 33.103 32.500 -0.012 0.000 0.983 1205 K HN 0.499 nan 8.250 nan 0.000 0.475 1206 L N 0.000 121.213 121.223 -0.016 0.000 2.949 1206 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1206 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1206 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 1206 L HN 0.000 nan 8.230 nan 0.000 0.502