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 2b7c_1_B DATA FIRST_RESID 1117 DATA SEQUENCE PAAKSIVTLD VKPWDDETNL EEMVANVKAI EMEGLTWGAH QFIPIGFGIK DATA SEQUENCE KLQINCVVED DKVSLDDLQQ SIEEDEDHVQ STDIAAMQAL 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 0.000 177.292 177.300 -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 31.693 31.700 -0.012 0.000 0.726 1118 A N 0.872 123.683 122.820 -0.016 0.000 2.488 1118 A HA 0.567 4.889 4.320 0.003 0.000 0.249 1118 A C 0.742 178.314 177.584 -0.021 0.000 1.083 1118 A CA 0.366 52.392 52.037 -0.019 0.000 0.768 1118 A CB -0.203 18.784 19.000 -0.022 0.000 1.017 1118 A HN 0.814 nan 8.150 nan 0.000 0.496 1119 A N 3.276 126.084 122.820 -0.021 0.000 2.440 1119 A HA 0.527 4.849 4.320 0.003 0.000 0.251 1119 A C 0.437 178.005 177.584 -0.027 0.000 1.089 1119 A CA 0.103 52.127 52.037 -0.021 0.000 0.779 1119 A CB 0.139 19.128 19.000 -0.019 0.000 1.022 1119 A HN 0.822 nan 8.150 nan 0.000 0.492 1120 K N 0.762 121.145 120.400 -0.028 0.000 2.444 1120 K HA 0.714 5.036 4.320 0.003 0.000 0.252 1120 K C -1.093 175.487 176.600 -0.034 0.000 0.993 1120 K CA -0.614 55.652 56.287 -0.035 0.000 0.847 1120 K CB 2.421 34.898 32.500 -0.037 0.000 1.340 1120 K HN 0.624 nan 8.250 nan 0.000 0.446 1121 S N 0.800 116.476 115.700 -0.041 0.000 2.546 1121 S HA 0.518 4.990 4.470 0.003 0.000 0.274 1121 S C -1.044 173.529 174.600 -0.044 0.000 1.121 1121 S CA -0.765 57.413 58.200 -0.037 0.000 0.887 1121 S CB 1.120 64.299 63.200 -0.035 0.000 1.094 1121 S HN 0.354 nan 8.310 nan 0.000 0.474 1122 I N 2.062 122.611 120.570 -0.034 0.000 2.353 1122 I HA 0.492 4.664 4.170 0.003 0.000 0.293 1122 I C -0.576 175.524 176.117 -0.028 0.000 0.992 1122 I CA -0.384 60.896 61.300 -0.032 0.000 1.268 1122 I CB 1.322 39.310 38.000 -0.020 0.000 1.387 1122 I HN 0.294 nan 8.210 nan 0.000 0.478 1123 V N 4.734 124.630 119.914 -0.031 0.000 2.588 1123 V HA 0.513 4.635 4.120 0.003 0.000 0.304 1123 V C -0.207 175.891 176.094 0.007 0.000 1.042 1123 V CA -0.573 61.717 62.300 -0.018 0.000 0.877 1123 V CB 2.101 33.904 31.823 -0.034 0.000 0.996 1123 V HN 0.737 nan 8.190 nan 0.000 0.425 1124 T N 6.375 120.939 114.554 0.016 0.000 2.772 1124 T HA 0.656 5.007 4.350 0.003 0.000 0.288 1124 T C -0.404 174.319 174.700 0.038 0.000 0.994 1124 T CA -0.231 61.888 62.100 0.033 0.000 0.951 1124 T CB 0.607 69.488 68.868 0.021 0.000 0.933 1124 T HN 0.344 nan 8.240 nan 0.000 0.447 1125 L N 2.896 124.157 121.223 0.063 0.000 2.325 1125 L HA 0.568 4.909 4.340 0.003 0.000 0.278 1125 L C -0.225 176.667 176.870 0.036 0.000 1.023 1125 L CA -1.065 53.809 54.840 0.058 0.000 0.811 1125 L CB 1.340 43.460 42.059 0.102 0.000 1.249 1125 L HN 0.442 nan 8.230 nan 0.000 0.431 1126 D N 1.889 122.301 120.400 0.020 0.000 2.303 1126 D HA 0.412 5.053 4.640 0.003 0.000 0.236 1126 D C -0.791 175.508 176.300 -0.002 0.000 1.068 1126 D CA -0.077 53.928 54.000 0.008 0.000 0.830 1126 D CB 2.378 43.181 40.800 0.006 0.000 1.109 1126 D HN 0.007 nan 8.370 nan 0.000 0.496 1127 V N 3.572 123.481 119.914 -0.009 0.000 2.378 1127 V HA 0.306 4.428 4.120 0.003 0.000 0.288 1127 V C 0.003 176.084 176.094 -0.022 0.000 1.016 1127 V CA -0.793 61.492 62.300 -0.024 0.000 0.840 1127 V CB 1.508 33.310 31.823 -0.035 0.000 0.994 1127 V HN 0.255 nan 8.190 nan 0.000 0.431 1128 K N 7.323 127.685 120.400 -0.063 0.000 2.159 1128 K HA 0.580 4.902 4.320 0.003 0.000 0.266 1128 K C -2.388 174.121 176.600 -0.153 0.000 0.975 1128 K CA -1.969 54.269 56.287 -0.082 0.000 0.865 1128 K CB 1.580 34.018 32.500 -0.102 0.000 1.087 1128 K HN 0.353 nan 8.250 nan 0.000 0.446 1129 P HA 0.148 nan 4.420 nan 0.000 0.302 1129 P C 0.013 177.196 177.300 -0.195 0.000 1.307 1129 P CA -0.296 62.747 63.100 -0.095 0.000 0.754 1129 P CB 0.622 32.342 31.700 0.033 0.000 1.298 1130 W N -0.265 121.048 121.300 0.022 0.000 2.630 1130 W HA 0.019 4.681 4.660 0.002 0.000 0.271 1130 W C 0.586 177.107 176.519 0.002 0.000 1.244 1130 W CA 0.817 58.166 57.345 0.005 0.000 1.353 1130 W CB 0.087 29.539 29.460 -0.012 0.000 1.080 1130 W HN 0.453 nan 8.180 nan 0.000 0.594 1131 D N -3.007 117.519 120.400 0.210 0.000 2.970 1131 D HA -0.019 4.622 4.640 0.003 0.000 0.344 1131 D C 0.315 176.667 176.300 0.087 0.000 1.365 1131 D CA -0.157 53.919 54.000 0.127 0.000 0.910 1131 D CB -0.129 40.739 40.800 0.113 0.000 1.445 1131 D HN -0.145 nan 8.370 nan 0.000 0.532 1132 D N -0.899 119.542 120.400 0.068 0.000 2.349 1132 D HA -0.037 4.605 4.640 0.003 0.000 0.224 1132 D C 0.545 176.865 176.300 0.033 0.000 1.029 1132 D CA 0.552 54.583 54.000 0.051 0.000 0.879 1132 D CB 0.044 40.879 40.800 0.057 0.000 0.906 1132 D HN 0.570 nan 8.370 nan 0.000 0.528 1133 E N -0.179 120.045 120.200 0.040 0.000 2.473 1133 E HA 0.061 4.413 4.350 0.003 0.000 0.204 1133 E C 0.029 176.648 176.600 0.032 0.000 0.994 1133 E CA -0.013 56.402 56.400 0.026 0.000 0.945 1133 E CB 0.506 30.218 29.700 0.020 0.000 0.990 1133 E HN 0.059 nan 8.360 nan 0.000 0.493 1134 T N 2.299 116.890 114.554 0.062 0.000 2.905 1134 T HA -0.075 4.277 4.350 0.003 0.000 0.299 1134 T C 0.258 175.000 174.700 0.071 0.000 1.024 1134 T CA 0.018 62.172 62.100 0.090 0.000 1.151 1134 T CB 0.202 69.157 68.868 0.145 0.000 0.987 1134 T HN 0.044 nan 8.240 nan 0.000 0.535 1135 N N 3.342 122.113 118.700 0.117 0.000 2.400 1135 N HA 0.043 4.785 4.740 0.003 0.000 0.267 1135 N C 1.049 176.599 175.510 0.067 0.000 1.208 1135 N CA -0.030 53.072 53.050 0.086 0.000 0.951 1135 N CB 0.150 38.715 38.487 0.132 0.000 1.227 1135 N HN 0.560 nan 8.380 nan 0.000 0.488 1136 L N 2.193 123.369 121.223 -0.079 0.000 2.141 1136 L HA -0.070 4.272 4.340 0.003 0.000 0.209 1136 L C 1.938 178.766 176.870 -0.071 0.000 1.094 1136 L CA 0.728 55.472 54.840 -0.161 0.000 0.763 1136 L CB -0.109 41.571 42.059 -0.632 0.000 0.908 1136 L HN 0.429 nan 8.230 nan 0.000 0.437 1137 E N 0.519 120.667 120.200 -0.086 0.000 2.110 1137 E HA -0.197 4.155 4.350 0.003 0.000 0.193 1137 E C 2.025 178.604 176.600 -0.035 0.000 0.988 1137 E CA 1.088 57.492 56.400 0.006 0.000 0.804 1137 E CB -0.046 29.651 29.700 -0.005 0.000 0.745 1137 E HN 0.561 nan 8.360 nan 0.000 0.458 1138 E N 0.325 120.480 120.200 -0.075 0.000 2.072 1138 E HA -0.108 4.244 4.350 0.003 0.000 0.191 1138 E C 2.120 178.510 176.600 -0.351 0.000 0.985 1138 E CA 0.597 56.881 56.400 -0.193 0.000 0.801 1138 E CB -0.139 29.459 29.700 -0.170 0.000 0.750 1138 E HN 0.168 nan 8.360 nan 0.000 0.452 1139 M N 0.746 120.175 119.600 -0.285 0.000 2.080 1139 M HA -0.175 4.307 4.480 0.003 0.000 0.260 1139 M C 2.452 178.640 176.300 -0.187 0.000 1.068 1139 M CA 1.372 56.535 55.300 -0.229 0.000 1.109 1139 M CB -0.046 32.550 32.600 -0.006 0.000 1.342 1139 M HN 0.097 nan 8.290 nan 0.000 0.405 1140 V N 0.223 120.060 119.914 -0.129 0.000 2.548 1140 V HA -0.130 3.991 4.120 0.003 0.000 0.249 1140 V C 2.272 178.170 176.094 -0.326 0.000 1.055 1140 V CA 1.781 63.911 62.300 -0.284 0.000 1.065 1140 V CB -0.608 30.971 31.823 -0.406 0.000 0.681 1140 V HN 0.577 nan 8.190 nan 0.000 0.462 1141 A N 0.433 123.117 122.820 -0.226 0.000 1.902 1141 A HA -0.216 4.106 4.320 0.003 0.000 0.217 1141 A C 1.977 179.428 177.584 -0.222 0.000 1.181 1141 A CA 2.061 53.979 52.037 -0.199 0.000 0.623 1141 A CB -0.780 18.141 19.000 -0.131 0.000 0.818 1141 A HN 0.638 nan 8.150 nan 0.000 0.443 1142 N N 0.156 118.719 118.700 -0.228 0.000 2.166 1142 N HA -0.108 4.633 4.740 0.003 0.000 0.186 1142 N C 1.681 177.061 175.510 -0.217 0.000 1.019 1142 N CA 1.503 54.438 53.050 -0.191 0.000 0.856 1142 N CB -0.621 37.754 38.487 -0.188 0.000 0.993 1142 N HN 0.272 nan 8.380 nan 0.000 0.426 1143 V N 1.639 121.364 119.914 -0.315 0.000 2.261 1143 V HA -0.197 3.925 4.120 0.003 0.000 0.246 1143 V C 2.003 177.647 176.094 -0.750 0.000 1.047 1143 V CA 1.550 63.576 62.300 -0.456 0.000 1.015 1143 V CB -0.377 31.101 31.823 -0.575 0.000 0.642 1143 V HN 0.316 nan 8.190 nan 0.000 0.446 1144 K N 0.328 120.229 120.400 -0.831 0.000 2.360 1144 K HA -0.037 4.285 4.320 0.003 0.000 0.201 1144 K C 1.985 178.365 176.600 -0.366 0.000 1.046 1144 K CA 1.149 56.882 56.287 -0.924 0.000 0.945 1144 K CB -0.277 31.886 32.500 -0.562 0.000 0.750 1144 K HN 0.493 nan 8.250 nan 0.000 0.464 1145 A N 1.120 123.814 122.820 -0.210 0.000 2.169 1145 A HA 0.022 4.344 4.320 0.003 0.000 0.212 1145 A C 0.769 178.382 177.584 0.048 0.000 1.153 1145 A CA 0.192 52.198 52.037 -0.052 0.000 0.756 1145 A CB -0.054 18.913 19.000 -0.057 0.000 0.813 1145 A HN 0.044 nan 8.150 nan 0.000 0.471 1146 I N 1.618 122.247 120.570 0.098 0.000 2.533 1146 I HA 0.109 4.281 4.170 0.003 0.000 0.284 1146 I C -0.036 176.267 176.117 0.311 0.000 1.109 1146 I CA 0.381 61.809 61.300 0.213 0.000 1.412 1146 I CB -0.090 38.079 38.000 0.281 0.000 1.396 1146 I HN 0.340 nan 8.210 nan 0.000 0.543 1147 E N 7.294 127.598 120.200 0.172 0.000 2.171 1147 E HA 0.651 5.002 4.350 0.003 0.000 0.271 1147 E C -0.825 175.813 176.600 0.063 0.000 0.916 1147 E CA -0.605 55.868 56.400 0.121 0.000 0.774 1147 E CB 2.376 32.126 29.700 0.082 0.000 1.128 1147 E HN 0.456 nan 8.360 nan 0.000 0.403 1148 M N 1.880 121.490 119.600 0.015 0.000 2.371 1148 M HA 0.199 4.680 4.480 0.003 0.000 0.287 1148 M C -0.830 175.445 176.300 -0.041 0.000 1.149 1148 M CA -0.649 54.640 55.300 -0.018 0.000 0.929 1148 M CB 2.741 35.315 32.600 -0.044 0.000 1.683 1148 M HN 0.444 nan 8.290 nan 0.000 0.470 1149 E N 1.001 121.184 120.200 -0.029 0.000 2.417 1149 E HA 0.263 4.615 4.350 0.003 0.000 0.261 1149 E C 0.981 177.550 176.600 -0.052 0.000 1.000 1149 E CA 1.443 57.824 56.400 -0.033 0.000 0.919 1149 E CB 0.415 30.102 29.700 -0.021 0.000 0.955 1149 E HN 0.892 nan 8.360 nan 0.000 0.455 1150 G N 3.486 112.250 108.800 -0.060 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 -0.319 174.512 174.900 -0.116 0.000 0.982 1150 G CA 0.199 45.255 45.100 -0.074 0.000 0.641 1150 G HN 0.513 nan 8.290 nan 0.000 0.527 1151 L N 1.758 122.891 121.223 -0.150 0.000 2.307 1151 L HA 0.862 5.204 4.340 0.003 0.000 0.284 1151 L C -0.294 176.404 176.870 -0.286 0.000 1.023 1151 L CA -0.235 54.445 54.840 -0.267 0.000 0.810 1151 L CB 2.091 43.945 42.059 -0.343 0.000 1.231 1151 L HN 0.061 nan 8.230 nan 0.000 0.423 1152 T N 3.950 118.311 114.554 -0.322 0.000 2.847 1152 T HA 0.334 4.686 4.350 0.003 0.000 0.291 1152 T C -0.955 173.591 174.700 -0.255 0.000 0.998 1152 T CA -0.119 61.851 62.100 -0.216 0.000 0.967 1152 T CB 0.326 69.135 68.868 -0.097 0.000 0.954 1152 T HN 0.524 nan 8.240 nan 0.000 0.441 1153 W N 2.040 123.337 121.300 -0.004 0.000 2.218 1153 W HA 0.532 5.194 4.660 0.003 0.000 0.326 1153 W C 1.046 177.567 176.519 0.003 0.000 1.276 1153 W CA -0.154 57.189 57.345 -0.003 0.000 1.210 1153 W CB 0.729 30.187 29.460 -0.004 0.000 1.143 1153 W HN 0.892 nan 8.180 nan 0.000 0.563 1154 G N 0.534 109.511 108.800 0.295 0.000 3.122 1154 G HA2 0.663 4.625 3.960 0.003 0.000 0.180 1154 G HA3 0.663 4.625 3.960 0.003 0.000 0.180 1154 G C -0.859 174.137 174.900 0.159 0.000 1.279 1154 G CA -0.784 44.415 45.100 0.165 0.000 0.987 1154 G HN 0.687 nan 8.290 nan 0.000 0.589 1155 A N -0.751 122.119 122.820 0.083 0.000 2.425 1155 A HA 0.605 4.927 4.320 0.003 0.000 0.242 1155 A C 0.038 177.652 177.584 0.049 0.000 1.077 1155 A CA 0.491 52.542 52.037 0.024 0.000 0.781 1155 A CB -0.154 18.830 19.000 -0.026 0.000 1.020 1155 A HN 1.435 nan 8.150 nan 0.000 0.494 1156 H N -1.466 117.555 119.070 -0.081 0.000 3.008 1156 H HA 0.754 5.311 4.556 0.003 0.000 0.354 1156 H C -0.901 174.292 175.328 -0.224 0.000 1.252 1156 H CA -0.447 55.502 56.048 -0.166 0.000 1.117 1156 H CB 1.030 30.646 29.762 -0.243 0.000 1.857 1156 H HN 0.768 nan 8.280 nan 0.000 0.547 1157 Q N 0.882 120.563 119.800 -0.199 0.000 2.522 1157 Q HA 0.403 4.745 4.340 0.003 0.000 0.285 1157 Q C -1.948 173.873 176.000 -0.300 0.000 0.982 1157 Q CA -1.012 54.647 55.803 -0.240 0.000 0.805 1157 Q CB 1.885 30.553 28.738 -0.117 0.000 1.457 1157 Q HN 0.442 nan 8.270 nan 0.000 0.394 1158 F N 1.206 121.203 119.950 0.078 0.000 2.415 1158 F HA 0.560 5.089 4.527 0.003 0.000 0.348 1158 F C -0.192 175.627 175.800 0.032 0.000 1.119 1158 F CA -0.655 57.379 58.000 0.057 0.000 1.069 1158 F CB 1.309 40.341 39.000 0.053 0.000 1.124 1158 F HN 0.369 nan 8.300 nan 0.000 0.472 1159 I N 5.299 125.979 120.570 0.184 0.000 2.406 1159 I HA 0.352 4.523 4.170 0.003 0.000 0.290 1159 I C -2.464 173.713 176.117 0.099 0.000 0.999 1159 I CA -2.325 59.040 61.300 0.108 0.000 1.124 1159 I CB 1.950 39.987 38.000 0.061 0.000 1.289 1159 I HN 0.299 nan 8.210 nan 0.000 0.441 1160 P HA 0.123 nan 4.420 nan 0.000 0.271 1160 P C 0.449 177.776 177.300 0.045 0.000 1.220 1160 P CA 0.104 63.237 63.100 0.054 0.000 0.768 1160 P CB 0.482 32.200 31.700 0.030 0.000 0.848 1161 I N 0.153 120.756 120.570 0.055 0.000 4.154 1161 I HA 0.576 4.748 4.170 0.003 0.000 0.334 1161 I C 0.476 176.636 176.117 0.073 0.000 1.371 1161 I CA -0.284 61.051 61.300 0.058 0.000 1.110 1161 I CB 0.166 38.205 38.000 0.066 0.000 1.085 1161 I HN 0.449 nan 8.210 nan 0.000 0.398 1162 G N 0.822 109.653 108.800 0.051 0.000 2.528 1162 G HA2 0.056 4.017 3.960 0.003 0.000 0.681 1162 G HA3 0.056 4.017 3.960 0.003 0.000 0.681 1162 G C -0.315 174.671 174.900 0.144 0.000 1.340 1162 G CA -0.665 44.440 45.100 0.008 0.000 0.855 1162 G HN 0.245 nan 8.290 nan 0.000 0.649 1163 F N -0.232 119.726 119.950 0.013 0.000 3.100 1163 F HA -0.113 4.415 4.527 0.001 0.000 0.283 1163 F C 2.236 178.043 175.800 0.012 0.000 0.900 1163 F CA 2.620 60.627 58.000 0.012 0.000 1.010 1163 F CB -1.325 37.684 39.000 0.014 0.000 1.029 1163 F HN 2.534 nan 8.300 nan 0.000 0.637 1164 G N -0.843 108.013 108.800 0.093 0.000 2.225 1164 G HA2 -0.352 3.609 3.960 0.003 0.000 0.254 1164 G HA3 -0.352 3.609 3.960 0.003 0.000 0.254 1164 G C 0.331 175.273 174.900 0.070 0.000 0.988 1164 G CA 0.020 45.161 45.100 0.069 0.000 0.625 1164 G HN 0.526 nan 8.290 nan 0.000 0.527 1165 I N 1.051 121.682 120.570 0.102 0.000 2.575 1165 I HA 0.402 4.574 4.170 0.003 0.000 0.285 1165 I C 0.564 176.723 176.117 0.071 0.000 1.085 1165 I CA 0.161 61.512 61.300 0.084 0.000 1.403 1165 I CB 1.052 39.113 38.000 0.102 0.000 1.409 1165 I HN -0.035 nan 8.210 nan 0.000 0.557 1166 K N 5.862 126.300 120.400 0.064 0.000 2.378 1166 K HA 0.442 4.764 4.320 0.003 0.000 0.252 1166 K C -1.023 175.654 176.600 0.127 0.000 0.931 1166 K CA -1.016 55.326 56.287 0.093 0.000 0.794 1166 K CB 2.554 35.104 32.500 0.083 0.000 1.181 1166 K HN 0.510 nan 8.250 nan 0.000 0.425 1167 K N 1.726 122.212 120.400 0.144 0.000 2.166 1167 K HA 0.475 4.796 4.320 0.003 0.000 0.245 1167 K C -0.843 175.872 176.600 0.192 0.000 0.967 1167 K CA -0.955 55.410 56.287 0.130 0.000 0.863 1167 K CB 1.240 33.779 32.500 0.066 0.000 1.107 1167 K HN 0.324 nan 8.250 nan 0.000 0.436 1168 L N 1.469 122.770 121.223 0.130 0.000 2.275 1168 L HA 0.271 4.613 4.340 0.003 0.000 0.288 1168 L C -0.807 176.030 176.870 -0.055 0.000 1.046 1168 L CA 0.161 54.994 54.840 -0.012 0.000 0.805 1168 L CB 1.339 43.370 42.059 -0.047 0.000 1.193 1168 L HN 0.830 nan 8.230 nan 0.000 0.426 1169 Q N 5.734 125.480 119.800 -0.089 0.000 2.341 1169 Q HA 0.537 4.879 4.340 0.003 0.000 0.268 1169 Q C -1.618 174.363 176.000 -0.030 0.000 1.013 1169 Q CA -0.451 55.330 55.803 -0.036 0.000 0.798 1169 Q CB 1.529 30.256 28.738 -0.018 0.000 1.253 1169 Q HN 0.842 nan 8.270 nan 0.000 0.457 1170 I N 3.751 124.330 120.570 0.015 0.000 2.533 1170 I HA 0.445 4.616 4.170 0.003 0.000 0.290 1170 I C -1.308 174.895 176.117 0.143 0.000 1.056 1170 I CA -0.826 60.521 61.300 0.077 0.000 1.057 1170 I CB 1.786 39.800 38.000 0.024 0.000 1.240 1170 I HN 0.632 nan 8.210 nan 0.000 0.423 1171 N N 6.325 125.112 118.700 0.145 0.000 2.495 1171 N HA 0.623 5.364 4.740 0.003 0.000 0.280 1171 N C -0.993 174.618 175.510 0.169 0.000 1.168 1171 N CA -0.353 52.768 53.050 0.119 0.000 0.978 1171 N CB 1.723 40.249 38.487 0.066 0.000 1.191 1171 N HN 0.742 nan 8.380 nan 0.000 0.497 1172 C N -1.920 117.407 119.300 0.046 0.000 3.239 1172 C HA 0.713 5.174 4.460 0.003 0.000 0.317 1172 C C -0.934 173.985 174.990 -0.119 0.000 1.310 1172 C CA -0.848 58.115 59.018 -0.093 0.000 1.371 1172 C CB 0.639 28.144 27.740 -0.392 0.000 1.714 1172 C HN 0.363 nan 8.230 nan 0.000 0.473 1173 V N 2.615 122.437 119.914 -0.152 0.000 2.409 1173 V HA 0.760 4.882 4.120 0.003 0.000 0.291 1173 V C 0.152 176.154 176.094 -0.153 0.000 1.020 1173 V CA -0.210 62.021 62.300 -0.115 0.000 0.848 1173 V CB 1.233 33.011 31.823 -0.075 0.000 0.990 1173 V HN 1.254 nan 8.190 nan 0.000 0.430 1174 V N 1.354 121.192 119.914 -0.127 0.000 2.769 1174 V HA 0.660 4.781 4.120 0.003 0.000 0.312 1174 V C -0.351 175.691 176.094 -0.086 0.000 1.061 1174 V CA -0.807 61.416 62.300 -0.128 0.000 0.931 1174 V CB 2.026 33.767 31.823 -0.136 0.000 1.010 1174 V HN 0.841 nan 8.190 nan 0.000 0.433 1175 E N 2.639 122.792 120.200 -0.079 0.000 2.180 1175 E HA 0.149 4.501 4.350 0.003 0.000 0.283 1175 E C -0.054 176.515 176.600 -0.051 0.000 1.061 1175 E CA -0.348 56.018 56.400 -0.057 0.000 0.861 1175 E CB 1.273 30.942 29.700 -0.050 0.000 1.056 1175 E HN 0.785 nan 8.360 nan 0.000 0.407 1176 D N 2.892 123.267 120.400 -0.042 0.000 2.157 1176 D HA -0.212 4.429 4.640 0.003 0.000 0.191 1176 D C 0.837 177.118 176.300 -0.031 0.000 1.004 1176 D CA 1.477 55.455 54.000 -0.035 0.000 0.854 1176 D CB 0.068 40.852 40.800 -0.028 0.000 0.936 1176 D HN 0.446 nan 8.370 nan 0.000 0.446 1177 D N -0.410 119.973 120.400 -0.028 0.000 2.312 1177 D HA -0.025 4.617 4.640 0.003 0.000 0.211 1177 D C 1.610 177.895 176.300 -0.025 0.000 0.964 1177 D CA 0.648 54.634 54.000 -0.024 0.000 0.877 1177 D CB 0.106 40.894 40.800 -0.020 0.000 0.924 1177 D HN 0.297 nan 8.370 nan 0.000 0.515 1178 K N -0.437 119.944 120.400 -0.032 0.000 2.365 1178 K HA 0.169 4.491 4.320 0.003 0.000 0.195 1178 K C 0.066 176.642 176.600 -0.039 0.000 1.079 1178 K CA 0.138 56.406 56.287 -0.033 0.000 0.979 1178 K CB 1.750 34.228 32.500 -0.036 0.000 0.929 1178 K HN -0.115 nan 8.250 nan 0.000 0.523 1179 V N 2.068 121.952 119.914 -0.049 0.000 2.347 1179 V HA 0.148 4.270 4.120 0.003 0.000 0.280 1179 V C -0.268 175.799 176.094 -0.046 0.000 1.021 1179 V CA -0.825 61.440 62.300 -0.058 0.000 0.847 1179 V CB 1.383 33.151 31.823 -0.091 0.000 0.990 1179 V HN 0.086 nan 8.190 nan 0.000 0.444 1180 S N 5.071 120.750 115.700 -0.034 0.000 2.439 1180 S HA 0.390 4.862 4.470 0.003 0.000 0.282 1180 S C 1.014 175.600 174.600 -0.023 0.000 1.170 1180 S CA -0.617 57.569 58.200 -0.023 0.000 1.054 1180 S CB 0.491 63.683 63.200 -0.013 0.000 0.956 1180 S HN 0.619 nan 8.310 nan 0.000 0.490 1181 L N 3.698 124.907 121.223 -0.023 0.000 2.201 1181 L HA -0.027 4.315 4.340 0.003 0.000 0.212 1181 L C 1.827 178.696 176.870 -0.002 0.000 1.105 1181 L CA 0.873 55.702 54.840 -0.018 0.000 0.775 1181 L CB -0.458 41.589 42.059 -0.019 0.000 0.913 1181 L HN 0.555 nan 8.230 nan 0.000 0.440 1182 D N 0.219 120.619 120.400 -0.001 0.000 2.097 1182 D HA -0.183 4.458 4.640 0.003 0.000 0.195 1182 D C 1.804 178.111 176.300 0.012 0.000 0.989 1182 D CA 1.190 55.194 54.000 0.006 0.000 0.827 1182 D CB -0.088 40.715 40.800 0.004 0.000 0.966 1182 D HN 0.199 nan 8.370 nan 0.000 0.456 1183 D N -0.250 120.156 120.400 0.009 0.000 2.117 1183 D HA -0.121 4.521 4.640 0.003 0.000 0.197 1183 D C 2.055 178.371 176.300 0.027 0.000 0.987 1183 D CA 0.355 54.364 54.000 0.015 0.000 0.829 1183 D CB -0.348 40.458 40.800 0.009 0.000 0.961 1183 D HN 0.120 nan 8.370 nan 0.000 0.460 1184 L N 0.984 122.222 121.223 0.024 0.000 2.017 1184 L HA -0.182 4.160 4.340 0.003 0.000 0.208 1184 L C 2.114 179.027 176.870 0.072 0.000 1.073 1184 L CA 1.762 56.632 54.840 0.050 0.000 0.745 1184 L CB -0.659 41.412 42.059 0.021 0.000 0.894 1184 L HN -0.007 nan 8.230 nan 0.000 0.432 1185 Q N -0.936 118.894 119.800 0.051 0.000 2.096 1185 Q HA -0.303 4.039 4.340 0.003 0.000 0.204 1185 Q C 2.288 178.314 176.000 0.044 0.000 0.982 1185 Q CA 2.094 57.927 55.803 0.049 0.000 0.850 1185 Q CB -0.267 28.489 28.738 0.030 0.000 0.901 1185 Q HN 0.680 nan 8.270 nan 0.000 0.422 1186 Q N 0.018 119.840 119.800 0.038 0.000 2.084 1186 Q HA -0.167 4.174 4.340 0.003 0.000 0.202 1186 Q C 2.021 178.049 176.000 0.045 0.000 0.978 1186 Q CA 1.592 57.417 55.803 0.036 0.000 0.844 1186 Q CB 0.080 28.836 28.738 0.031 0.000 0.898 1186 Q HN 0.211 nan 8.270 nan 0.000 0.426 1187 S N 0.441 116.173 115.700 0.053 0.000 2.368 1187 S HA -0.110 4.362 4.470 0.003 0.000 0.225 1187 S C 1.843 176.482 174.600 0.064 0.000 1.030 1187 S CA 0.925 59.161 58.200 0.061 0.000 0.999 1187 S CB -0.144 63.100 63.200 0.074 0.000 0.844 1187 S HN 0.370 nan 8.310 nan 0.000 0.459 1188 I N 2.028 122.641 120.570 0.072 0.000 2.226 1188 I HA -0.141 4.031 4.170 0.003 0.000 0.245 1188 I C 2.090 178.232 176.117 0.042 0.000 1.100 1188 I CA 1.446 62.778 61.300 0.053 0.000 1.374 1188 I CB -1.329 36.706 38.000 0.058 0.000 1.057 1188 I HN 0.386 nan 8.210 nan 0.000 0.413 1189 E N 0.302 120.527 120.200 0.041 0.000 2.472 1189 E HA -0.185 4.167 4.350 0.003 0.000 0.200 1189 E C 1.751 178.394 176.600 0.072 0.000 1.046 1189 E CA 0.311 56.736 56.400 0.043 0.000 0.871 1189 E CB -0.070 29.648 29.700 0.029 0.000 0.806 1189 E HN 0.531 nan 8.360 nan 0.000 0.533 1190 E N 0.951 121.193 120.200 0.069 0.000 2.268 1190 E HA -0.139 4.213 4.350 0.003 0.000 0.195 1190 E C 0.588 177.247 176.600 0.099 0.000 0.995 1190 E CA 0.430 56.876 56.400 0.076 0.000 0.836 1190 E CB 0.081 29.818 29.700 0.061 0.000 0.763 1190 E HN 0.084 nan 8.360 nan 0.000 0.491 1191 D N 1.180 121.645 120.400 0.109 0.000 2.671 1191 D HA -0.040 4.602 4.640 0.003 0.000 0.228 1191 D C 0.729 177.167 176.300 0.229 0.000 1.102 1191 D CA 0.196 54.291 54.000 0.159 0.000 1.044 1191 D CB -0.033 40.848 40.800 0.136 0.000 1.113 1191 D HN 0.058 nan 8.370 nan 0.000 0.480 1192 E N 0.633 120.967 120.200 0.224 0.000 2.204 1192 E HA -0.160 4.192 4.350 0.003 0.000 0.195 1192 E C 0.830 177.680 176.600 0.418 0.000 0.990 1192 E CA 0.748 57.352 56.400 0.341 0.000 0.821 1192 E CB 0.348 30.186 29.700 0.230 0.000 0.750 1192 E HN 0.446 nan 8.360 nan 0.000 0.477 1193 D N -0.815 119.698 120.400 0.190 0.000 2.263 1193 D HA -0.128 4.514 4.640 0.003 0.000 0.208 1193 D C 1.051 177.316 176.300 -0.058 0.000 0.971 1193 D CA 1.197 55.178 54.000 -0.031 0.000 0.867 1193 D CB 0.088 40.787 40.800 -0.168 0.000 0.929 1193 D HN 0.443 nan 8.370 nan 0.000 0.492 1194 H N -1.569 117.680 119.070 0.299 0.000 2.926 1194 H HA 0.215 4.773 4.556 0.003 0.000 0.249 1194 H C 0.168 175.573 175.328 0.128 0.000 0.963 1194 H CA -0.059 56.133 56.048 0.240 0.000 1.158 1194 H CB 0.936 30.759 29.762 0.103 0.000 1.445 1194 H HN -0.181 nan 8.280 nan 0.000 0.452 1195 V N 2.255 122.279 119.914 0.184 0.000 2.394 1195 V HA 0.100 4.222 4.120 0.003 0.000 0.282 1195 V C 0.847 176.627 176.094 -0.524 0.000 1.031 1195 V CA -0.146 62.078 62.300 -0.127 0.000 0.881 1195 V CB 1.957 33.765 31.823 -0.026 0.000 0.982 1195 V HN 0.395 nan 8.190 nan 0.000 0.451 1196 Q N 3.458 122.711 119.800 -0.913 0.000 2.259 1196 Q HA 0.125 4.467 4.340 0.003 0.000 0.201 1196 Q C 0.667 176.341 176.000 -0.543 0.000 0.938 1196 Q CA 1.017 56.043 55.803 -1.294 0.000 0.872 1196 Q CB 0.721 28.699 28.738 -1.265 0.000 0.971 1196 Q HN 0.942 nan 8.270 nan 0.000 0.494 1197 S N -1.235 114.269 115.700 -0.327 0.000 2.627 1197 S HA 0.432 4.904 4.470 0.003 0.000 0.268 1197 S C -0.755 173.782 174.600 -0.105 0.000 1.130 1197 S CA -0.337 57.764 58.200 -0.167 0.000 0.819 1197 S CB 1.380 64.496 63.200 -0.139 0.000 1.100 1197 S HN 0.248 nan 8.310 nan 0.000 0.465 1198 T N -1.118 113.402 114.554 -0.056 0.000 2.903 1198 T HA 0.834 5.186 4.350 0.003 0.000 0.299 1198 T C -1.906 172.785 174.700 -0.015 0.000 1.093 1198 T CA -0.561 61.523 62.100 -0.026 0.000 1.002 1198 T CB 1.992 70.859 68.868 -0.002 0.000 1.127 1198 T HN 0.663 nan 8.240 nan 0.000 0.488 1199 D N 0.673 121.071 120.400 -0.004 0.000 2.661 1199 D HA 0.378 5.019 4.640 0.003 0.000 0.228 1199 D C -0.741 175.564 176.300 0.009 0.000 1.210 1199 D CA -0.510 53.489 54.000 -0.000 0.000 0.826 1199 D CB 2.521 43.318 40.800 -0.004 0.000 1.542 1199 D HN 0.604 nan 8.370 nan 0.000 0.447 1200 I N 1.890 122.465 120.570 0.008 0.000 2.301 1200 I HA 0.197 4.369 4.170 0.003 0.000 0.292 1200 I C 1.309 177.431 176.117 0.008 0.000 1.046 1200 I CA -0.115 61.191 61.300 0.010 0.000 1.282 1200 I CB 1.444 39.447 38.000 0.006 0.000 1.409 1200 I HN 0.451 nan 8.210 nan 0.000 0.484 1201 A N 5.480 128.307 122.820 0.010 0.000 2.021 1201 A HA 0.591 4.913 4.320 0.003 0.000 0.216 1201 A C 0.977 178.565 177.584 0.006 0.000 1.163 1201 A CA 0.919 52.961 52.037 0.008 0.000 0.676 1201 A CB 0.124 19.130 19.000 0.011 0.000 0.818 1201 A HN 0.766 nan 8.150 nan 0.000 0.453 1202 A N -1.428 121.396 122.820 0.006 0.000 2.599 1202 A HA 0.686 5.008 4.320 0.003 0.000 0.294 1202 A C -1.092 176.492 177.584 -0.001 0.000 1.055 1202 A CA -0.429 51.609 52.037 0.002 0.000 0.683 1202 A CB 0.636 19.638 19.000 0.003 0.000 1.278 1202 A HN 0.165 nan 8.150 nan 0.000 0.412 1203 M N 1.819 121.416 119.600 -0.004 0.000 2.324 1203 M HA 0.479 4.961 4.480 0.003 0.000 0.288 1203 M C -1.336 174.959 176.300 -0.009 0.000 1.097 1203 M CA -0.463 54.831 55.300 -0.009 0.000 0.928 1203 M CB 2.469 35.062 32.600 -0.010 0.000 1.648 1203 M HN 0.731 nan 8.290 nan 0.000 0.460 1204 Q N 1.286 121.079 119.800 -0.012 0.000 2.379 1204 Q HA 0.668 5.010 4.340 0.003 0.000 0.278 1204 Q C -1.034 174.957 176.000 -0.015 0.000 1.068 1204 Q CA -0.605 55.191 55.803 -0.011 0.000 0.816 1204 Q CB 2.796 31.529 28.738 -0.009 0.000 1.387 1204 Q HN 0.908 nan 8.270 nan 0.000 0.413 1205 A N 1.727 124.540 122.820 -0.013 0.000 2.407 1205 A HA 0.427 4.749 4.320 0.003 0.000 0.248 1205 A C -0.347 177.228 177.584 -0.015 0.000 1.082 1205 A CA -0.150 51.878 52.037 -0.015 0.000 0.785 1205 A CB 0.240 19.233 19.000 -0.012 0.000 1.020 1205 A HN 0.574 nan 8.150 nan 0.000 0.489 1206 L N 0.000 121.213 121.223 -0.017 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 -0.016 0.000 0.813 1206 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 1206 L HN 0.000 nan 8.230 nan 0.000 0.502