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 1g7c_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 -0.014 0.000 1.155 1117 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 1117 P CB 0.000 31.692 31.700 -0.012 0.000 0.726 1118 A N 1.031 123.841 122.820 -0.017 0.000 2.425 1118 A HA 0.636 4.958 4.320 0.003 0.000 0.249 1118 A C 0.683 178.254 177.584 -0.021 0.000 1.084 1118 A CA 0.195 52.220 52.037 -0.019 0.000 0.781 1118 A CB 0.088 19.074 19.000 -0.022 0.000 1.019 1118 A HN 0.829 nan 8.150 nan 0.000 0.490 1119 A N 2.584 125.391 122.820 -0.021 0.000 2.477 1119 A HA 0.503 4.825 4.320 0.003 0.000 0.246 1119 A C 0.411 177.978 177.584 -0.028 0.000 1.078 1119 A CA 0.256 52.280 52.037 -0.022 0.000 0.770 1119 A CB 0.012 19.000 19.000 -0.020 0.000 1.011 1119 A HN 0.799 nan 8.150 nan 0.000 0.494 1120 K N 0.827 121.209 120.400 -0.029 0.000 2.444 1120 K HA 0.704 5.026 4.320 0.003 0.000 0.252 1120 K C -1.133 175.447 176.600 -0.034 0.000 0.993 1120 K CA -0.627 55.639 56.287 -0.037 0.000 0.847 1120 K CB 2.452 34.929 32.500 -0.039 0.000 1.340 1120 K HN 0.610 nan 8.250 nan 0.000 0.446 1121 S N 0.915 116.590 115.700 -0.041 0.000 2.541 1121 S HA 0.454 4.926 4.470 0.003 0.000 0.280 1121 S C -1.202 173.372 174.600 -0.043 0.000 1.112 1121 S CA -0.756 57.422 58.200 -0.036 0.000 0.925 1121 S CB 1.380 64.560 63.200 -0.034 0.000 1.067 1121 S HN 0.579 nan 8.310 nan 0.000 0.479 1122 I N 3.143 123.694 120.570 -0.033 0.000 2.336 1122 I HA 0.621 4.793 4.170 0.003 0.000 0.292 1122 I C -1.329 174.773 176.117 -0.024 0.000 0.991 1122 I CA -0.540 60.740 61.300 -0.032 0.000 1.227 1122 I CB 0.594 38.581 38.000 -0.021 0.000 1.366 1122 I HN 0.349 nan 8.210 nan 0.000 0.466 1123 V N 5.545 125.443 119.914 -0.027 0.000 2.628 1123 V HA 0.462 4.584 4.120 0.003 0.000 0.306 1123 V C -0.116 175.987 176.094 0.015 0.000 1.045 1123 V CA -0.516 61.777 62.300 -0.011 0.000 0.905 1123 V CB 2.027 33.836 31.823 -0.022 0.000 0.997 1123 V HN 0.718 nan 8.190 nan 0.000 0.436 1124 T N 5.756 120.324 114.554 0.022 0.000 2.809 1124 T HA 0.592 4.944 4.350 0.003 0.000 0.296 1124 T C -0.422 174.304 174.700 0.044 0.000 1.015 1124 T CA -0.184 61.939 62.100 0.038 0.000 0.954 1124 T CB 0.379 69.262 68.868 0.024 0.000 0.950 1124 T HN 0.337 nan 8.240 nan 0.000 0.450 1125 L N 3.151 124.417 121.223 0.070 0.000 2.307 1125 L HA 0.510 4.851 4.340 0.003 0.000 0.282 1125 L C 0.002 176.898 176.870 0.044 0.000 1.051 1125 L CA -0.932 53.947 54.840 0.065 0.000 0.804 1125 L CB 1.010 43.134 42.059 0.108 0.000 1.197 1125 L HN 0.435 nan 8.230 nan 0.000 0.431 1126 D N 2.243 122.659 120.400 0.028 0.000 2.233 1126 D HA 0.390 5.032 4.640 0.003 0.000 0.240 1126 D C -0.740 175.565 176.300 0.007 0.000 1.074 1126 D CA -0.064 53.947 54.000 0.017 0.000 0.838 1126 D CB 2.261 43.068 40.800 0.012 0.000 1.124 1126 D HN 0.013 nan 8.370 nan 0.000 0.475 1127 V N 3.523 123.440 119.914 0.005 0.000 2.378 1127 V HA 0.285 4.407 4.120 0.003 0.000 0.288 1127 V C 0.010 176.095 176.094 -0.016 0.000 1.016 1127 V CA -0.854 61.438 62.300 -0.013 0.000 0.840 1127 V CB 1.527 33.340 31.823 -0.016 0.000 0.994 1127 V HN 0.248 nan 8.190 nan 0.000 0.431 1128 K N 7.303 127.665 120.400 -0.064 0.000 2.156 1128 K HA 0.561 4.883 4.320 0.003 0.000 0.271 1128 K C -2.372 174.133 176.600 -0.159 0.000 0.995 1128 K CA -1.956 54.278 56.287 -0.089 0.000 0.890 1128 K CB 1.439 33.870 32.500 -0.115 0.000 1.073 1128 K HN 0.363 nan 8.250 nan 0.000 0.454 1129 P HA 0.148 nan 4.420 nan 0.000 0.293 1129 P C 0.053 177.241 177.300 -0.186 0.000 1.304 1129 P CA -0.359 62.684 63.100 -0.096 0.000 0.767 1129 P CB 0.653 32.366 31.700 0.021 0.000 1.247 1130 W N -0.151 121.156 121.300 0.012 0.000 2.576 1130 W HA -0.005 4.656 4.660 0.002 0.000 0.275 1130 W C 0.569 177.085 176.519 -0.005 0.000 1.241 1130 W CA 0.825 58.169 57.345 -0.003 0.000 1.328 1130 W CB 0.158 29.605 29.460 -0.022 0.000 1.092 1130 W HN 0.457 nan 8.180 nan 0.000 0.586 1131 D N -2.934 117.590 120.400 0.208 0.000 2.838 1131 D HA -0.030 4.612 4.640 0.003 0.000 0.334 1131 D C 0.327 176.676 176.300 0.081 0.000 1.315 1131 D CA -0.208 53.867 54.000 0.124 0.000 0.917 1131 D CB -0.067 40.798 40.800 0.109 0.000 1.435 1131 D HN -0.130 nan 8.370 nan 0.000 0.517 1132 D N -0.823 119.615 120.400 0.063 0.000 2.378 1132 D HA -0.105 4.537 4.640 0.003 0.000 0.227 1132 D C 0.470 176.787 176.300 0.029 0.000 1.012 1132 D CA 0.646 54.674 54.000 0.047 0.000 0.905 1132 D CB -0.011 40.822 40.800 0.055 0.000 0.895 1132 D HN 0.569 nan 8.370 nan 0.000 0.532 1133 E N 0.035 120.255 120.200 0.032 0.000 2.460 1133 E HA 0.034 4.386 4.350 0.003 0.000 0.200 1133 E C 0.082 176.692 176.600 0.017 0.000 1.011 1133 E CA -0.005 56.405 56.400 0.016 0.000 0.912 1133 E CB 0.415 30.122 29.700 0.013 0.000 0.953 1133 E HN 0.135 nan 8.360 nan 0.000 0.494 1134 T N 2.709 117.286 114.554 0.039 0.000 2.905 1134 T HA -0.062 4.290 4.350 0.003 0.000 0.299 1134 T C 0.367 175.093 174.700 0.043 0.000 1.024 1134 T CA 0.030 62.165 62.100 0.058 0.000 1.151 1134 T CB 0.193 69.122 68.868 0.103 0.000 0.987 1134 T HN 0.019 nan 8.240 nan 0.000 0.535 1135 N N 3.412 122.167 118.700 0.092 0.000 2.406 1135 N HA 0.026 4.768 4.740 0.003 0.000 0.274 1135 N C 1.020 176.553 175.510 0.039 0.000 1.249 1135 N CA -0.000 53.090 53.050 0.066 0.000 0.951 1135 N CB 0.091 38.655 38.487 0.128 0.000 1.241 1135 N HN 0.564 nan 8.380 nan 0.000 0.485 1136 L N 2.120 123.260 121.223 -0.139 0.000 2.217 1136 L HA -0.050 4.292 4.340 0.003 0.000 0.211 1136 L C 1.972 178.722 176.870 -0.200 0.000 1.107 1136 L CA 0.651 55.329 54.840 -0.270 0.000 0.783 1136 L CB -0.088 41.500 42.059 -0.785 0.000 0.919 1136 L HN 0.422 nan 8.230 nan 0.000 0.442 1137 E N 0.594 120.689 120.200 -0.175 0.000 2.047 1137 E HA -0.191 4.161 4.350 0.003 0.000 0.191 1137 E C 2.025 178.593 176.600 -0.054 0.000 0.987 1137 E CA 1.090 57.472 56.400 -0.030 0.000 0.799 1137 E CB -0.064 29.622 29.700 -0.024 0.000 0.752 1137 E HN 0.542 nan 8.360 nan 0.000 0.449 1138 E N 0.572 120.716 120.200 -0.094 0.000 2.077 1138 E HA -0.164 4.188 4.350 0.003 0.000 0.193 1138 E C 2.130 178.518 176.600 -0.353 0.000 0.989 1138 E CA 0.835 57.116 56.400 -0.199 0.000 0.800 1138 E CB -0.193 29.397 29.700 -0.183 0.000 0.746 1138 E HN 0.176 nan 8.360 nan 0.000 0.452 1139 M N 0.778 120.185 119.600 -0.322 0.000 2.080 1139 M HA -0.177 4.305 4.480 0.003 0.000 0.260 1139 M C 2.452 178.639 176.300 -0.190 0.000 1.068 1139 M CA 1.397 56.541 55.300 -0.260 0.000 1.109 1139 M CB -0.063 32.515 32.600 -0.037 0.000 1.342 1139 M HN 0.101 nan 8.290 nan 0.000 0.405 1140 V N 0.305 120.146 119.914 -0.121 0.000 2.548 1140 V HA -0.124 3.998 4.120 0.003 0.000 0.249 1140 V C 2.271 178.171 176.094 -0.323 0.000 1.055 1140 V CA 1.814 63.962 62.300 -0.254 0.000 1.065 1140 V CB -0.615 31.012 31.823 -0.326 0.000 0.681 1140 V HN 0.582 nan 8.190 nan 0.000 0.462 1141 A N -0.016 122.668 122.820 -0.225 0.000 1.930 1141 A HA -0.225 4.097 4.320 0.003 0.000 0.217 1141 A C 1.961 179.410 177.584 -0.225 0.000 1.175 1141 A CA 2.105 54.020 52.037 -0.204 0.000 0.627 1141 A CB -0.875 18.046 19.000 -0.132 0.000 0.815 1141 A HN 0.739 nan 8.150 nan 0.000 0.443 1142 N N -0.288 118.273 118.700 -0.232 0.000 2.188 1142 N HA -0.095 4.647 4.740 0.003 0.000 0.184 1142 N C 1.550 176.927 175.510 -0.222 0.000 1.018 1142 N CA 1.173 54.106 53.050 -0.194 0.000 0.858 1142 N CB -0.133 38.235 38.487 -0.198 0.000 0.989 1142 N HN 0.285 nan 8.380 nan 0.000 0.426 1143 V N 1.721 121.439 119.914 -0.327 0.000 2.307 1143 V HA -0.191 3.931 4.120 0.003 0.000 0.245 1143 V C 1.932 177.545 176.094 -0.801 0.000 1.045 1143 V CA 1.579 63.592 62.300 -0.479 0.000 1.024 1143 V CB -0.329 31.143 31.823 -0.584 0.000 0.651 1143 V HN 0.249 nan 8.190 nan 0.000 0.449 1144 K N 0.403 120.294 120.400 -0.848 0.000 2.283 1144 K HA -0.028 4.294 4.320 0.003 0.000 0.202 1144 K C 2.145 178.537 176.600 -0.346 0.000 1.048 1144 K CA 1.171 56.899 56.287 -0.932 0.000 0.948 1144 K CB -0.305 31.854 32.500 -0.570 0.000 0.742 1144 K HN 0.477 nan 8.250 nan 0.000 0.458 1145 A N 1.511 124.211 122.820 -0.201 0.000 2.067 1145 A HA -0.026 4.296 4.320 0.003 0.000 0.219 1145 A C 1.055 178.671 177.584 0.053 0.000 1.158 1145 A CA 0.375 52.383 52.037 -0.048 0.000 0.661 1145 A CB -0.386 18.581 19.000 -0.056 0.000 0.801 1145 A HN 0.160 nan 8.150 nan 0.000 0.452 1146 I N 1.503 122.129 120.570 0.094 0.000 2.752 1146 I HA -0.035 4.137 4.170 0.003 0.000 0.286 1146 I C -0.191 176.118 176.117 0.319 0.000 1.180 1146 I CA 0.567 61.998 61.300 0.219 0.000 1.404 1146 I CB 0.118 38.306 38.000 0.313 0.000 1.389 1146 I HN 0.342 nan 8.210 nan 0.000 0.549 1147 E N 8.086 128.391 120.200 0.175 0.000 2.176 1147 E HA 0.645 4.997 4.350 0.003 0.000 0.267 1147 E C -0.877 175.763 176.600 0.067 0.000 0.893 1147 E CA -0.604 55.873 56.400 0.128 0.000 0.761 1147 E CB 1.980 31.733 29.700 0.089 0.000 1.133 1147 E HN 0.482 nan 8.360 nan 0.000 0.409 1148 M N 1.560 121.174 119.600 0.023 0.000 2.484 1148 M HA 0.264 4.746 4.480 0.003 0.000 0.289 1148 M C -0.685 175.594 176.300 -0.036 0.000 1.206 1148 M CA -0.788 54.505 55.300 -0.010 0.000 0.892 1148 M CB 2.649 35.231 32.600 -0.029 0.000 1.712 1148 M HN 0.376 nan 8.290 nan 0.000 0.462 1149 E N 0.593 120.776 120.200 -0.029 0.000 2.366 1149 E HA 0.312 4.664 4.350 0.003 0.000 0.266 1149 E C 0.900 177.468 176.600 -0.054 0.000 1.015 1149 E CA 1.241 57.621 56.400 -0.034 0.000 0.906 1149 E CB 0.485 30.171 29.700 -0.022 0.000 0.979 1149 E HN 0.884 nan 8.360 nan 0.000 0.443 1150 G N 3.552 112.314 108.800 -0.063 0.000 2.175 1150 G HA2 -0.265 3.697 3.960 0.003 0.000 0.244 1150 G HA3 -0.265 3.697 3.960 0.003 0.000 0.244 1150 G C -0.297 174.529 174.900 -0.124 0.000 0.982 1150 G CA 0.225 45.279 45.100 -0.078 0.000 0.641 1150 G HN 0.499 nan 8.290 nan 0.000 0.527 1151 L N 1.904 123.030 121.223 -0.162 0.000 2.296 1151 L HA 0.837 5.179 4.340 0.003 0.000 0.286 1151 L C -0.249 176.434 176.870 -0.313 0.000 1.023 1151 L CA -0.224 54.441 54.840 -0.291 0.000 0.812 1151 L CB 1.987 43.830 42.059 -0.360 0.000 1.223 1151 L HN 0.050 nan 8.230 nan 0.000 0.421 1152 T N 4.225 118.571 114.554 -0.346 0.000 2.847 1152 T HA 0.332 4.684 4.350 0.003 0.000 0.291 1152 T C -0.900 173.634 174.700 -0.276 0.000 0.998 1152 T CA -0.093 61.868 62.100 -0.231 0.000 0.967 1152 T CB 0.270 69.072 68.868 -0.109 0.000 0.954 1152 T HN 0.517 nan 8.240 nan 0.000 0.441 1153 W N 2.038 123.335 121.300 -0.004 0.000 2.218 1153 W HA 0.544 5.206 4.660 0.003 0.000 0.326 1153 W C 1.023 177.544 176.519 0.004 0.000 1.276 1153 W CA -0.252 57.091 57.345 -0.003 0.000 1.210 1153 W CB 0.826 30.282 29.460 -0.006 0.000 1.143 1153 W HN 0.878 nan 8.180 nan 0.000 0.563 1154 G N 0.462 109.440 108.800 0.297 0.000 3.122 1154 G HA2 0.664 4.626 3.960 0.003 0.000 0.180 1154 G HA3 0.664 4.626 3.960 0.003 0.000 0.180 1154 G C -0.952 174.044 174.900 0.159 0.000 1.279 1154 G CA -0.778 44.422 45.100 0.166 0.000 0.987 1154 G HN 0.676 nan 8.290 nan 0.000 0.589 1155 A N -0.686 122.184 122.820 0.085 0.000 2.386 1155 A HA 0.628 4.950 4.320 0.003 0.000 0.248 1155 A C -0.055 177.558 177.584 0.048 0.000 1.082 1155 A CA 0.328 52.380 52.037 0.026 0.000 0.789 1155 A CB -0.133 18.849 19.000 -0.029 0.000 1.025 1155 A HN 1.413 nan 8.150 nan 0.000 0.490 1156 H N -1.428 117.581 119.070 -0.103 0.000 3.016 1156 H HA 0.763 5.321 4.556 0.003 0.000 0.362 1156 H C -1.037 174.124 175.328 -0.278 0.000 1.233 1156 H CA -0.814 55.117 56.048 -0.194 0.000 1.124 1156 H CB 0.951 30.555 29.762 -0.264 0.000 1.850 1156 H HN 0.597 nan 8.280 nan 0.000 0.549 1157 Q N 0.963 120.603 119.800 -0.267 0.000 2.418 1157 Q HA 0.383 4.725 4.340 0.003 0.000 0.282 1157 Q C -1.587 174.215 176.000 -0.330 0.000 1.044 1157 Q CA -0.978 54.640 55.803 -0.308 0.000 0.813 1157 Q CB 2.768 31.422 28.738 -0.140 0.000 1.428 1157 Q HN 0.459 nan 8.270 nan 0.000 0.402 1158 F N 1.759 121.750 119.950 0.069 0.000 2.385 1158 F HA 0.384 4.912 4.527 0.003 0.000 0.360 1158 F C -0.183 175.636 175.800 0.032 0.000 1.122 1158 F CA -0.688 57.347 58.000 0.058 0.000 1.090 1158 F CB 0.747 39.780 39.000 0.056 0.000 1.150 1158 F HN 0.240 nan 8.300 nan 0.000 0.472 1159 I N 5.562 126.233 120.570 0.168 0.000 2.354 1159 I HA 0.325 4.497 4.170 0.003 0.000 0.292 1159 I C -2.406 173.767 176.117 0.093 0.000 0.989 1159 I CA -3.101 58.258 61.300 0.098 0.000 1.188 1159 I CB 1.388 39.421 38.000 0.056 0.000 1.342 1159 I HN 0.240 nan 8.210 nan 0.000 0.457 1160 P HA 0.222 nan 4.420 nan 0.000 0.271 1160 P C 0.765 178.093 177.300 0.047 0.000 1.216 1160 P CA 0.054 63.188 63.100 0.056 0.000 0.771 1160 P CB 0.614 32.334 31.700 0.034 0.000 0.864 1161 I N -0.342 120.262 120.570 0.057 0.000 4.147 1161 I HA 0.572 4.744 4.170 0.003 0.000 0.329 1161 I C 0.449 176.611 176.117 0.076 0.000 1.424 1161 I CA -0.325 61.011 61.300 0.060 0.000 1.127 1161 I CB 0.071 38.112 38.000 0.067 0.000 1.128 1161 I HN 0.478 nan 8.210 nan 0.000 0.417 1162 G N 0.912 109.742 108.800 0.051 0.000 2.539 1162 G HA2 -0.027 3.934 3.960 0.003 0.000 0.686 1162 G HA3 -0.027 3.934 3.960 0.003 0.000 0.686 1162 G C -0.287 174.690 174.900 0.129 0.000 1.258 1162 G CA -0.585 44.513 45.100 -0.004 0.000 0.846 1162 G HN 0.263 nan 8.290 nan 0.000 0.647 1163 F N -0.410 119.548 119.950 0.014 0.000 3.100 1163 F HA -0.126 4.402 4.527 0.001 0.000 0.284 1163 F C 2.288 178.096 175.800 0.014 0.000 0.875 1163 F CA 2.745 60.753 58.000 0.013 0.000 1.039 1163 F CB -1.340 37.669 39.000 0.014 0.000 1.111 1163 F HN 2.556 nan 8.300 nan 0.000 0.575 1164 G N -0.735 108.127 108.800 0.104 0.000 2.176 1164 G HA2 -0.337 3.625 3.960 0.003 0.000 0.253 1164 G HA3 -0.337 3.625 3.960 0.003 0.000 0.253 1164 G C 0.275 175.221 174.900 0.077 0.000 0.979 1164 G CA -0.009 45.137 45.100 0.077 0.000 0.641 1164 G HN 0.527 nan 8.290 nan 0.000 0.530 1165 I N 0.896 121.529 120.570 0.105 0.000 2.474 1165 I HA 0.403 4.575 4.170 0.003 0.000 0.287 1165 I C 0.440 176.601 176.117 0.073 0.000 1.048 1165 I CA -0.062 61.290 61.300 0.086 0.000 1.383 1165 I CB 1.175 39.235 38.000 0.100 0.000 1.412 1165 I HN -0.064 nan 8.210 nan 0.000 0.531 1166 K N 6.410 126.849 120.400 0.065 0.000 2.345 1166 K HA 0.417 4.739 4.320 0.003 0.000 0.255 1166 K C -0.887 175.781 176.600 0.113 0.000 0.934 1166 K CA -0.967 55.374 56.287 0.090 0.000 0.801 1166 K CB 2.470 35.025 32.500 0.091 0.000 1.137 1166 K HN 0.527 nan 8.250 nan 0.000 0.424 1167 K N 1.728 122.204 120.400 0.127 0.000 2.106 1167 K HA 0.471 4.793 4.320 0.003 0.000 0.246 1167 K C -0.711 176.008 176.600 0.199 0.000 0.987 1167 K CA -0.959 55.400 56.287 0.121 0.000 0.904 1167 K CB 1.029 33.569 32.500 0.066 0.000 1.071 1167 K HN 0.302 nan 8.250 nan 0.000 0.453 1168 L N 1.188 122.509 121.223 0.163 0.000 2.275 1168 L HA 0.288 4.630 4.340 0.003 0.000 0.288 1168 L C -0.938 175.938 176.870 0.009 0.000 1.046 1168 L CA 0.137 55.041 54.840 0.107 0.000 0.805 1168 L CB 1.362 43.481 42.059 0.099 0.000 1.193 1168 L HN 0.824 nan 8.230 nan 0.000 0.426 1169 Q N 5.321 125.099 119.800 -0.037 0.000 2.341 1169 Q HA 0.581 4.923 4.340 0.003 0.000 0.268 1169 Q C -1.586 174.408 176.000 -0.011 0.000 1.013 1169 Q CA -0.378 55.419 55.803 -0.011 0.000 0.798 1169 Q CB 1.590 30.325 28.738 -0.005 0.000 1.253 1169 Q HN 0.834 nan 8.270 nan 0.000 0.457 1170 I N 3.331 123.918 120.570 0.030 0.000 2.582 1170 I HA 0.476 4.648 4.170 0.003 0.000 0.292 1170 I C -1.249 174.954 176.117 0.144 0.000 1.066 1170 I CA -0.873 60.478 61.300 0.085 0.000 1.053 1170 I CB 1.865 39.887 38.000 0.036 0.000 1.241 1170 I HN 0.631 nan 8.210 nan 0.000 0.421 1171 N N 5.797 124.587 118.700 0.151 0.000 2.495 1171 N HA 0.631 5.372 4.740 0.003 0.000 0.280 1171 N C -1.120 174.497 175.510 0.178 0.000 1.168 1171 N CA -0.289 52.835 53.050 0.124 0.000 0.978 1171 N CB 1.658 40.189 38.487 0.073 0.000 1.191 1171 N HN 0.737 nan 8.380 nan 0.000 0.497 1172 C N -1.543 117.789 119.300 0.053 0.000 3.171 1172 C HA 0.661 5.123 4.460 0.003 0.000 0.336 1172 C C -1.064 173.849 174.990 -0.127 0.000 1.198 1172 C CA -0.883 58.077 59.018 -0.096 0.000 1.319 1172 C CB 0.432 27.959 27.740 -0.356 0.000 1.682 1172 C HN 0.344 nan 8.230 nan 0.000 0.497 1173 V N 3.052 122.868 119.914 -0.164 0.000 2.448 1173 V HA 0.777 4.898 4.120 0.003 0.000 0.295 1173 V C 0.211 176.207 176.094 -0.164 0.000 1.025 1173 V CA -0.199 62.026 62.300 -0.124 0.000 0.859 1173 V CB 1.337 33.110 31.823 -0.083 0.000 0.988 1173 V HN 1.290 nan 8.190 nan 0.000 0.431 1174 V N 1.457 121.291 119.914 -0.134 0.000 2.769 1174 V HA 0.662 4.784 4.120 0.003 0.000 0.312 1174 V C -0.351 175.690 176.094 -0.089 0.000 1.061 1174 V CA -0.803 61.418 62.300 -0.132 0.000 0.931 1174 V CB 1.998 33.740 31.823 -0.135 0.000 1.010 1174 V HN 0.847 nan 8.190 nan 0.000 0.433 1175 E N 2.607 122.758 120.200 -0.081 0.000 2.223 1175 E HA 0.156 4.508 4.350 0.003 0.000 0.282 1175 E C -0.118 176.451 176.600 -0.052 0.000 1.046 1175 E CA -0.367 55.999 56.400 -0.058 0.000 0.857 1175 E CB 1.370 31.039 29.700 -0.051 0.000 1.055 1175 E HN 0.775 nan 8.360 nan 0.000 0.409 1176 D N 2.690 123.064 120.400 -0.042 0.000 2.133 1176 D HA -0.192 4.450 4.640 0.003 0.000 0.192 1176 D C 0.799 177.080 176.300 -0.031 0.000 1.001 1176 D CA 1.412 55.391 54.000 -0.035 0.000 0.844 1176 D CB 0.071 40.854 40.800 -0.028 0.000 0.944 1176 D HN 0.422 nan 8.370 nan 0.000 0.447 1177 D N -0.523 119.860 120.400 -0.028 0.000 2.347 1177 D HA -0.003 4.639 4.640 0.003 0.000 0.215 1177 D C 1.507 177.793 176.300 -0.025 0.000 0.976 1177 D CA 0.572 54.558 54.000 -0.023 0.000 0.884 1177 D CB 0.195 40.983 40.800 -0.020 0.000 0.915 1177 D HN 0.265 nan 8.370 nan 0.000 0.526 1178 K N -0.674 119.706 120.400 -0.032 0.000 2.399 1178 K HA 0.185 4.507 4.320 0.003 0.000 0.196 1178 K C -0.105 176.472 176.600 -0.039 0.000 1.117 1178 K CA 0.141 56.408 56.287 -0.033 0.000 0.965 1178 K CB 2.061 34.539 32.500 -0.036 0.000 0.983 1178 K HN -0.144 nan 8.250 nan 0.000 0.531 1179 V N 2.061 121.946 119.914 -0.049 0.000 2.350 1179 V HA 0.153 4.275 4.120 0.003 0.000 0.285 1179 V C -0.386 175.681 176.094 -0.045 0.000 1.014 1179 V CA -0.833 61.433 62.300 -0.057 0.000 0.831 1179 V CB 1.379 33.146 31.823 -0.093 0.000 1.000 1179 V HN 0.093 nan 8.190 nan 0.000 0.433 1180 S N 4.907 120.589 115.700 -0.031 0.000 2.481 1180 S HA 0.352 4.824 4.470 0.003 0.000 0.276 1180 S C 1.050 175.638 174.600 -0.019 0.000 1.247 1180 S CA -0.496 57.692 58.200 -0.020 0.000 1.053 1180 S CB 0.458 63.653 63.200 -0.010 0.000 0.925 1180 S HN 0.613 nan 8.310 nan 0.000 0.491 1181 L N 3.845 125.057 121.223 -0.019 0.000 2.156 1181 L HA -0.007 4.335 4.340 0.003 0.000 0.208 1181 L C 1.899 178.771 176.870 0.003 0.000 1.095 1181 L CA 0.814 55.647 54.840 -0.013 0.000 0.770 1181 L CB -0.398 41.652 42.059 -0.015 0.000 0.914 1181 L HN 0.549 nan 8.230 nan 0.000 0.439 1182 D N 0.201 120.602 120.400 0.002 0.000 2.097 1182 D HA -0.185 4.456 4.640 0.003 0.000 0.195 1182 D C 1.793 178.102 176.300 0.014 0.000 0.989 1182 D CA 1.244 55.248 54.000 0.008 0.000 0.827 1182 D CB -0.087 40.716 40.800 0.005 0.000 0.966 1182 D HN 0.209 nan 8.370 nan 0.000 0.456 1183 D N -0.242 120.165 120.400 0.012 0.000 2.117 1183 D HA -0.115 4.527 4.640 0.003 0.000 0.197 1183 D C 2.064 178.382 176.300 0.030 0.000 0.987 1183 D CA 0.329 54.340 54.000 0.018 0.000 0.829 1183 D CB -0.386 40.421 40.800 0.012 0.000 0.961 1183 D HN 0.112 nan 8.370 nan 0.000 0.460 1184 L N 0.969 122.209 121.223 0.029 0.000 2.017 1184 L HA -0.183 4.159 4.340 0.003 0.000 0.208 1184 L C 2.106 179.021 176.870 0.074 0.000 1.073 1184 L CA 1.766 56.639 54.840 0.055 0.000 0.745 1184 L CB -0.641 41.438 42.059 0.033 0.000 0.894 1184 L HN -0.008 nan 8.230 nan 0.000 0.432 1185 Q N -1.018 118.814 119.800 0.053 0.000 2.050 1185 Q HA -0.292 4.050 4.340 0.003 0.000 0.202 1185 Q C 2.274 178.299 176.000 0.042 0.000 0.980 1185 Q CA 2.032 57.864 55.803 0.049 0.000 0.840 1185 Q CB -0.224 28.533 28.738 0.031 0.000 0.898 1185 Q HN 0.687 nan 8.270 nan 0.000 0.424 1186 Q N -0.072 119.750 119.800 0.037 0.000 2.124 1186 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 1186 Q C 1.943 177.969 176.000 0.043 0.000 0.977 1186 Q CA 1.616 57.440 55.803 0.035 0.000 0.850 1186 Q CB 0.080 28.836 28.738 0.030 0.000 0.901 1186 Q HN 0.198 nan 8.270 nan 0.000 0.429 1187 S N 0.538 116.268 115.700 0.051 0.000 2.368 1187 S HA -0.102 4.370 4.470 0.003 0.000 0.224 1187 S C 1.852 176.488 174.600 0.059 0.000 1.029 1187 S CA 1.216 59.450 58.200 0.058 0.000 0.988 1187 S CB -0.220 63.022 63.200 0.070 0.000 0.838 1187 S HN 0.391 nan 8.310 nan 0.000 0.462 1188 I N 1.545 122.155 120.570 0.066 0.000 2.179 1188 I HA -0.196 3.976 4.170 0.003 0.000 0.242 1188 I C 2.185 178.325 176.117 0.038 0.000 1.088 1188 I CA 1.298 62.626 61.300 0.048 0.000 1.357 1188 I CB -0.431 37.600 38.000 0.051 0.000 1.051 1188 I HN 0.293 nan 8.210 nan 0.000 0.409 1189 E N 0.552 120.775 120.200 0.038 0.000 2.463 1189 E HA -0.193 4.159 4.350 0.003 0.000 0.201 1189 E C 1.739 178.379 176.600 0.066 0.000 1.045 1189 E CA 0.447 56.870 56.400 0.039 0.000 0.872 1189 E CB -0.035 29.682 29.700 0.027 0.000 0.797 1189 E HN 0.499 nan 8.360 nan 0.000 0.538 1190 E N 0.777 121.015 120.200 0.064 0.000 2.274 1190 E HA -0.130 4.222 4.350 0.003 0.000 0.194 1190 E C 0.588 177.243 176.600 0.091 0.000 0.996 1190 E CA 0.369 56.811 56.400 0.071 0.000 0.840 1190 E CB 0.113 29.847 29.700 0.057 0.000 0.772 1190 E HN 0.086 nan 8.360 nan 0.000 0.491 1191 D N 1.292 121.750 120.400 0.097 0.000 2.767 1191 D HA -0.043 4.599 4.640 0.003 0.000 0.231 1191 D C 0.742 177.167 176.300 0.208 0.000 1.105 1191 D CA 0.221 54.306 54.000 0.141 0.000 1.024 1191 D CB -0.137 40.729 40.800 0.109 0.000 1.123 1191 D HN 0.062 nan 8.370 nan 0.000 0.470 1192 E N 0.256 120.577 120.200 0.202 0.000 2.171 1192 E HA -0.191 4.161 4.350 0.003 0.000 0.197 1192 E C 0.926 177.745 176.600 0.365 0.000 0.997 1192 E CA 0.935 57.515 56.400 0.299 0.000 0.810 1192 E CB 0.302 30.125 29.700 0.205 0.000 0.738 1192 E HN 0.498 nan 8.360 nan 0.000 0.467 1193 D N -0.868 119.642 120.400 0.184 0.000 2.263 1193 D HA -0.137 4.505 4.640 0.003 0.000 0.208 1193 D C 1.189 177.446 176.300 -0.072 0.000 0.971 1193 D CA 1.273 55.268 54.000 -0.008 0.000 0.867 1193 D CB 0.037 40.762 40.800 -0.126 0.000 0.929 1193 D HN 0.437 nan 8.370 nan 0.000 0.492 1194 H N -1.507 117.709 119.070 0.242 0.000 2.800 1194 H HA 0.210 4.768 4.556 0.003 0.000 0.257 1194 H C 0.230 175.612 175.328 0.090 0.000 0.967 1194 H CA -0.069 56.091 56.048 0.186 0.000 1.192 1194 H CB 0.787 30.592 29.762 0.073 0.000 1.441 1194 H HN -0.176 nan 8.280 nan 0.000 0.461 1195 V N 2.453 122.459 119.914 0.154 0.000 2.407 1195 V HA 0.088 4.210 4.120 0.003 0.000 0.278 1195 V C 0.963 176.780 176.094 -0.461 0.000 1.037 1195 V CA -0.107 62.126 62.300 -0.112 0.000 0.900 1195 V CB 1.872 33.680 31.823 -0.024 0.000 0.983 1195 V HN 0.405 nan 8.190 nan 0.000 0.459 1196 Q N 3.765 123.052 119.800 -0.855 0.000 2.204 1196 Q HA 0.111 4.453 4.340 0.003 0.000 0.198 1196 Q C 0.707 176.381 176.000 -0.543 0.000 0.946 1196 Q CA 1.056 56.082 55.803 -1.295 0.000 0.859 1196 Q CB 0.668 28.602 28.738 -1.339 0.000 0.946 1196 Q HN 0.946 nan 8.270 nan 0.000 0.474 1197 S N -1.294 114.209 115.700 -0.327 0.000 2.643 1197 S HA 0.448 4.920 4.470 0.003 0.000 0.266 1197 S C -0.827 173.710 174.600 -0.104 0.000 1.130 1197 S CA -0.322 57.779 58.200 -0.166 0.000 0.817 1197 S CB 1.347 64.463 63.200 -0.141 0.000 1.107 1197 S HN 0.276 nan 8.310 nan 0.000 0.471 1198 T N -1.165 113.356 114.554 -0.055 0.000 2.909 1198 T HA 0.825 5.177 4.350 0.003 0.000 0.299 1198 T C -1.951 172.741 174.700 -0.013 0.000 1.073 1198 T CA -0.561 61.525 62.100 -0.025 0.000 0.999 1198 T CB 1.968 70.836 68.868 0.000 0.000 1.098 1198 T HN 0.659 nan 8.240 nan 0.000 0.477 1199 D N 0.786 121.184 120.400 -0.003 0.000 2.602 1199 D HA 0.390 5.032 4.640 0.003 0.000 0.236 1199 D C -0.674 175.632 176.300 0.011 0.000 1.209 1199 D CA -0.563 53.438 54.000 0.001 0.000 0.831 1199 D CB 2.548 43.346 40.800 -0.003 0.000 1.478 1199 D HN 0.597 nan 8.370 nan 0.000 0.438 1200 I N 1.927 122.503 120.570 0.010 0.000 2.301 1200 I HA 0.162 4.333 4.170 0.003 0.000 0.292 1200 I C 1.398 177.521 176.117 0.011 0.000 1.046 1200 I CA -0.146 61.162 61.300 0.013 0.000 1.282 1200 I CB 1.459 39.464 38.000 0.008 0.000 1.409 1200 I HN 0.463 nan 8.210 nan 0.000 0.484 1201 A N 5.622 128.450 122.820 0.014 0.000 1.968 1201 A HA 0.456 4.778 4.320 0.003 0.000 0.217 1201 A C 0.999 178.588 177.584 0.009 0.000 1.169 1201 A CA 1.229 53.273 52.037 0.011 0.000 0.638 1201 A CB 0.023 19.032 19.000 0.014 0.000 0.812 1201 A HN 0.829 nan 8.150 nan 0.000 0.446 1202 A N -1.571 121.254 122.820 0.008 0.000 2.550 1202 A HA 0.584 4.906 4.320 0.003 0.000 0.295 1202 A C -0.853 176.733 177.584 0.003 0.000 1.001 1202 A CA -0.064 51.976 52.037 0.004 0.000 0.660 1202 A CB 0.101 19.103 19.000 0.004 0.000 1.308 1202 A HN 1.042 nan 8.150 nan 0.000 0.426 1203 M N 0.195 119.795 119.600 -0.002 0.000 2.413 1203 M HA 0.794 5.276 4.480 0.003 0.000 0.287 1203 M C -1.640 174.655 176.300 -0.008 0.000 1.186 1203 M CA -0.712 54.584 55.300 -0.006 0.000 0.927 1203 M CB 2.251 34.846 32.600 -0.008 0.000 1.715 1203 M HN 0.550 nan 8.290 nan 0.000 0.478 1204 Q N 1.618 121.412 119.800 -0.011 0.000 2.456 1204 Q HA 0.524 4.866 4.340 0.003 0.000 0.283 1204 Q C -1.656 174.335 176.000 -0.015 0.000 1.084 1204 Q CA -0.872 54.925 55.803 -0.011 0.000 0.801 1204 Q CB 3.529 32.261 28.738 -0.009 0.000 1.434 1204 Q HN 0.853 nan 8.270 nan 0.000 0.419 1205 K N 1.129 121.521 120.400 -0.014 0.000 2.168 1205 K HA 0.501 4.823 4.320 0.003 0.000 0.258 1205 K C -0.617 175.974 176.600 -0.016 0.000 1.010 1205 K CA -0.207 56.070 56.287 -0.016 0.000 0.929 1205 K CB 0.627 33.120 32.500 -0.013 0.000 0.998 1205 K HN 0.496 nan 8.250 nan 0.000 0.479 1206 L N 0.000 121.212 121.223 -0.018 0.000 2.949 1206 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1206 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 1206 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 1206 L HN 0.000 nan 8.230 nan 0.000 0.502