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 1ije_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 -0.014 0.000 0.726 1118 A N 0.890 123.700 122.820 -0.018 0.000 2.483 1118 A HA 0.565 4.887 4.320 0.003 0.000 0.238 1118 A C 0.741 178.312 177.584 -0.022 0.000 1.070 1118 A CA 0.317 52.342 52.037 -0.020 0.000 0.770 1118 A CB -0.191 18.796 19.000 -0.023 0.000 1.008 1118 A HN 0.837 nan 8.150 nan 0.000 0.497 1119 A N 2.607 125.414 122.820 -0.021 0.000 2.488 1119 A HA 0.489 4.811 4.320 0.003 0.000 0.249 1119 A C 0.452 178.019 177.584 -0.028 0.000 1.083 1119 A CA 0.207 52.231 52.037 -0.022 0.000 0.768 1119 A CB 0.001 18.990 19.000 -0.019 0.000 1.017 1119 A HN 0.794 nan 8.150 nan 0.000 0.496 1120 K N 0.954 121.336 120.400 -0.029 0.000 2.400 1120 K HA 0.726 5.048 4.320 0.003 0.000 0.246 1120 K C -1.064 175.515 176.600 -0.035 0.000 0.995 1120 K CA -0.640 55.625 56.287 -0.037 0.000 0.840 1120 K CB 2.352 34.829 32.500 -0.039 0.000 1.293 1120 K HN 0.601 nan 8.250 nan 0.000 0.445 1121 S N 0.966 116.641 115.700 -0.042 0.000 2.548 1121 S HA 0.409 4.881 4.470 0.003 0.000 0.276 1121 S C -1.170 173.403 174.600 -0.044 0.000 1.129 1121 S CA -0.735 57.442 58.200 -0.037 0.000 0.931 1121 S CB 1.288 64.467 63.200 -0.035 0.000 1.068 1121 S HN 0.568 nan 8.310 nan 0.000 0.480 1122 I N 3.443 123.993 120.570 -0.034 0.000 2.353 1122 I HA 0.630 4.802 4.170 0.003 0.000 0.293 1122 I C -1.289 174.814 176.117 -0.024 0.000 0.992 1122 I CA -0.492 60.788 61.300 -0.033 0.000 1.268 1122 I CB 0.620 38.607 38.000 -0.022 0.000 1.387 1122 I HN 0.353 nan 8.210 nan 0.000 0.478 1123 V N 5.515 125.414 119.914 -0.026 0.000 2.735 1123 V HA 0.439 4.561 4.120 0.003 0.000 0.310 1123 V C -0.216 175.889 176.094 0.018 0.000 1.061 1123 V CA -0.537 61.758 62.300 -0.008 0.000 0.913 1123 V CB 2.090 33.901 31.823 -0.019 0.000 1.005 1123 V HN 0.719 nan 8.190 nan 0.000 0.428 1124 T N 5.796 120.365 114.554 0.026 0.000 2.788 1124 T HA 0.598 4.950 4.350 0.003 0.000 0.296 1124 T C -0.406 174.324 174.700 0.050 0.000 1.009 1124 T CA -0.187 61.939 62.100 0.043 0.000 0.949 1124 T CB 0.419 69.305 68.868 0.029 0.000 0.946 1124 T HN 0.338 nan 8.240 nan 0.000 0.453 1125 L N 3.228 124.498 121.223 0.078 0.000 2.307 1125 L HA 0.481 4.823 4.340 0.003 0.000 0.282 1125 L C 0.058 176.958 176.870 0.050 0.000 1.051 1125 L CA -0.901 53.982 54.840 0.072 0.000 0.804 1125 L CB 0.961 43.089 42.059 0.116 0.000 1.197 1125 L HN 0.444 nan 8.230 nan 0.000 0.431 1126 D N 2.391 122.810 120.400 0.032 0.000 2.232 1126 D HA 0.354 4.996 4.640 0.003 0.000 0.242 1126 D C -0.715 175.591 176.300 0.010 0.000 1.093 1126 D CA -0.052 53.961 54.000 0.022 0.000 0.845 1126 D CB 2.226 43.035 40.800 0.015 0.000 1.124 1126 D HN 0.019 nan 8.370 nan 0.000 0.467 1127 V N 3.763 123.682 119.914 0.008 0.000 2.326 1127 V HA 0.238 4.360 4.120 0.003 0.000 0.281 1127 V C 0.047 176.129 176.094 -0.020 0.000 1.015 1127 V CA -0.861 61.431 62.300 -0.014 0.000 0.823 1127 V CB 1.336 33.148 31.823 -0.019 0.000 1.009 1127 V HN 0.243 nan 8.190 nan 0.000 0.436 1128 K N 7.350 127.710 120.400 -0.067 0.000 2.172 1128 K HA 0.530 4.852 4.320 0.003 0.000 0.276 1128 K C -2.290 174.208 176.600 -0.169 0.000 1.013 1128 K CA -1.860 54.371 56.287 -0.093 0.000 0.913 1128 K CB 1.192 33.624 32.500 -0.114 0.000 1.055 1128 K HN 0.357 nan 8.250 nan 0.000 0.461 1129 P HA 0.141 nan 4.420 nan 0.000 0.293 1129 P C 0.034 177.201 177.300 -0.222 0.000 1.304 1129 P CA -0.331 62.696 63.100 -0.122 0.000 0.767 1129 P CB 0.622 32.321 31.700 -0.002 0.000 1.247 1130 W N -0.215 121.089 121.300 0.006 0.000 2.630 1130 W HA 0.016 4.677 4.660 0.002 0.000 0.271 1130 W C 0.430 176.942 176.519 -0.012 0.000 1.244 1130 W CA 0.696 58.036 57.345 -0.008 0.000 1.353 1130 W CB 0.218 29.663 29.460 -0.026 0.000 1.080 1130 W HN 0.457 nan 8.180 nan 0.000 0.594 1131 D N -3.000 117.519 120.400 0.198 0.000 2.779 1131 D HA -0.037 4.605 4.640 0.003 0.000 0.331 1131 D C 0.300 176.644 176.300 0.073 0.000 1.331 1131 D CA -0.220 53.850 54.000 0.117 0.000 0.866 1131 D CB 0.009 40.872 40.800 0.106 0.000 1.409 1131 D HN -0.138 nan 8.370 nan 0.000 0.486 1132 D N -0.793 119.641 120.400 0.057 0.000 2.392 1132 D HA -0.129 4.513 4.640 0.003 0.000 0.228 1132 D C 0.332 176.646 176.300 0.023 0.000 1.003 1132 D CA 0.734 54.758 54.000 0.041 0.000 0.917 1132 D CB -0.101 40.728 40.800 0.050 0.000 0.890 1132 D HN 0.626 nan 8.370 nan 0.000 0.532 1133 E N -0.340 119.877 120.200 0.028 0.000 2.548 1133 E HA 0.083 4.435 4.350 0.003 0.000 0.206 1133 E C -0.258 176.352 176.600 0.017 0.000 1.005 1133 E CA -0.146 56.262 56.400 0.014 0.000 0.951 1133 E CB 0.655 30.362 29.700 0.011 0.000 1.035 1133 E HN 0.069 nan 8.360 nan 0.000 0.470 1134 T N 1.989 116.563 114.554 0.034 0.000 2.870 1134 T HA 0.012 4.364 4.350 0.003 0.000 0.300 1134 T C 0.280 175.001 174.700 0.035 0.000 0.989 1134 T CA -0.336 61.798 62.100 0.056 0.000 1.139 1134 T CB 0.408 69.334 68.868 0.098 0.000 0.920 1134 T HN 0.033 nan 8.240 nan 0.000 0.537 1135 N N 3.806 122.554 118.700 0.081 0.000 2.400 1135 N HA 0.018 4.760 4.740 0.003 0.000 0.278 1135 N C 1.083 176.603 175.510 0.016 0.000 1.247 1135 N CA 0.002 53.083 53.050 0.051 0.000 0.970 1135 N CB 0.003 38.555 38.487 0.109 0.000 1.312 1135 N HN 0.574 nan 8.380 nan 0.000 0.488 1136 L N 1.936 123.065 121.223 -0.158 0.000 2.201 1136 L HA -0.077 4.265 4.340 0.003 0.000 0.212 1136 L C 2.006 178.745 176.870 -0.218 0.000 1.105 1136 L CA 0.734 55.391 54.840 -0.305 0.000 0.775 1136 L CB -0.122 41.425 42.059 -0.853 0.000 0.913 1136 L HN 0.419 nan 8.230 nan 0.000 0.440 1137 E N 0.539 120.636 120.200 -0.172 0.000 2.072 1137 E HA -0.189 4.163 4.350 0.003 0.000 0.191 1137 E C 2.038 178.606 176.600 -0.054 0.000 0.985 1137 E CA 1.074 57.460 56.400 -0.024 0.000 0.801 1137 E CB -0.005 29.689 29.700 -0.010 0.000 0.750 1137 E HN 0.568 nan 8.360 nan 0.000 0.452 1138 E N 0.451 120.593 120.200 -0.096 0.000 2.072 1138 E HA -0.136 4.216 4.350 0.003 0.000 0.191 1138 E C 2.124 178.509 176.600 -0.358 0.000 0.985 1138 E CA 0.706 56.986 56.400 -0.199 0.000 0.801 1138 E CB -0.165 29.431 29.700 -0.175 0.000 0.750 1138 E HN 0.170 nan 8.360 nan 0.000 0.452 1139 M N 0.831 120.232 119.600 -0.333 0.000 2.080 1139 M HA -0.181 4.301 4.480 0.003 0.000 0.260 1139 M C 2.439 178.619 176.300 -0.201 0.000 1.068 1139 M CA 1.430 56.565 55.300 -0.275 0.000 1.109 1139 M CB -0.084 32.477 32.600 -0.066 0.000 1.342 1139 M HN 0.092 nan 8.290 nan 0.000 0.405 1140 V N 0.392 120.231 119.914 -0.124 0.000 2.515 1140 V HA -0.149 3.973 4.120 0.003 0.000 0.250 1140 V C 2.315 178.223 176.094 -0.309 0.000 1.058 1140 V CA 1.889 64.041 62.300 -0.245 0.000 1.064 1140 V CB -0.677 30.964 31.823 -0.302 0.000 0.675 1140 V HN 0.606 nan 8.190 nan 0.000 0.461 1141 A N 0.026 122.716 122.820 -0.217 0.000 1.933 1141 A HA -0.247 4.075 4.320 0.003 0.000 0.218 1141 A C 1.956 179.409 177.584 -0.219 0.000 1.175 1141 A CA 2.204 54.125 52.037 -0.194 0.000 0.628 1141 A CB -0.900 18.023 19.000 -0.127 0.000 0.814 1141 A HN 0.744 nan 8.150 nan 0.000 0.444 1142 N N -0.381 118.180 118.700 -0.232 0.000 2.244 1142 N HA -0.083 4.659 4.740 0.003 0.000 0.183 1142 N C 1.516 176.889 175.510 -0.227 0.000 1.016 1142 N CA 1.088 54.019 53.050 -0.198 0.000 0.866 1142 N CB -0.114 38.252 38.487 -0.202 0.000 0.980 1142 N HN 0.279 nan 8.380 nan 0.000 0.430 1143 V N 1.651 121.366 119.914 -0.332 0.000 2.323 1143 V HA -0.174 3.948 4.120 0.003 0.000 0.244 1143 V C 1.881 177.490 176.094 -0.808 0.000 1.041 1143 V CA 1.564 63.570 62.300 -0.490 0.000 1.025 1143 V CB -0.270 31.202 31.823 -0.586 0.000 0.656 1143 V HN 0.244 nan 8.190 nan 0.000 0.451 1144 K N 0.379 120.287 120.400 -0.819 0.000 2.362 1144 K HA 0.017 4.339 4.320 0.003 0.000 0.200 1144 K C 2.063 178.462 176.600 -0.335 0.000 1.046 1144 K CA 1.072 56.828 56.287 -0.885 0.000 0.952 1144 K CB -0.252 31.929 32.500 -0.532 0.000 0.753 1144 K HN 0.468 nan 8.250 nan 0.000 0.466 1145 A N 1.380 124.074 122.820 -0.209 0.000 2.119 1145 A HA 0.002 4.324 4.320 0.003 0.000 0.217 1145 A C 0.999 178.603 177.584 0.035 0.000 1.153 1145 A CA 0.295 52.297 52.037 -0.059 0.000 0.692 1145 A CB -0.335 18.628 19.000 -0.063 0.000 0.799 1145 A HN 0.147 nan 8.150 nan 0.000 0.458 1146 I N 1.471 122.083 120.570 0.070 0.000 2.581 1146 I HA 0.011 4.183 4.170 0.003 0.000 0.285 1146 I C -0.235 176.071 176.117 0.316 0.000 1.129 1146 I CA 0.451 61.872 61.300 0.201 0.000 1.397 1146 I CB 0.281 38.450 38.000 0.280 0.000 1.399 1146 I HN 0.314 nan 8.210 nan 0.000 0.537 1147 E N 8.063 128.370 120.200 0.178 0.000 2.165 1147 E HA 0.631 4.983 4.350 0.003 0.000 0.266 1147 E C -0.904 175.740 176.600 0.074 0.000 0.889 1147 E CA -0.586 55.894 56.400 0.133 0.000 0.756 1147 E CB 1.983 31.738 29.700 0.091 0.000 1.131 1147 E HN 0.484 nan 8.360 nan 0.000 0.411 1148 M N 1.579 121.197 119.600 0.031 0.000 2.484 1148 M HA 0.271 4.753 4.480 0.003 0.000 0.289 1148 M C -0.627 175.654 176.300 -0.031 0.000 1.206 1148 M CA -0.812 54.486 55.300 -0.003 0.000 0.892 1148 M CB 2.622 35.210 32.600 -0.021 0.000 1.712 1148 M HN 0.388 nan 8.290 nan 0.000 0.462 1149 E N 0.627 120.812 120.200 -0.025 0.000 2.376 1149 E HA 0.296 4.648 4.350 0.003 0.000 0.266 1149 E C 0.887 177.455 176.600 -0.053 0.000 1.009 1149 E CA 1.188 57.569 56.400 -0.032 0.000 0.902 1149 E CB 0.482 30.170 29.700 -0.021 0.000 0.972 1149 E HN 0.891 nan 8.360 nan 0.000 0.439 1150 G N 3.557 112.320 108.800 -0.063 0.000 2.143 1150 G HA2 -0.258 3.704 3.960 0.003 0.000 0.249 1150 G HA3 -0.258 3.704 3.960 0.003 0.000 0.249 1150 G C -0.402 174.422 174.900 -0.127 0.000 0.981 1150 G CA 0.283 45.336 45.100 -0.079 0.000 0.665 1150 G HN 0.481 nan 8.290 nan 0.000 0.528 1151 L N 1.499 122.623 121.223 -0.166 0.000 2.333 1151 L HA 0.850 5.192 4.340 0.003 0.000 0.280 1151 L C -0.251 176.420 176.870 -0.332 0.000 1.004 1151 L CA -0.376 54.283 54.840 -0.301 0.000 0.820 1151 L CB 2.083 43.925 42.059 -0.362 0.000 1.247 1151 L HN 0.066 nan 8.230 nan 0.000 0.416 1152 T N 3.978 118.312 114.554 -0.367 0.000 2.815 1152 T HA 0.349 4.701 4.350 0.003 0.000 0.289 1152 T C -0.882 173.632 174.700 -0.310 0.000 1.000 1152 T CA -0.087 61.862 62.100 -0.252 0.000 0.958 1152 T CB 0.308 69.103 68.868 -0.122 0.000 0.944 1152 T HN 0.520 nan 8.240 nan 0.000 0.442 1153 W N 2.005 123.303 121.300 -0.003 0.000 2.218 1153 W HA 0.545 5.207 4.660 0.003 0.000 0.326 1153 W C 1.022 177.543 176.519 0.005 0.000 1.276 1153 W CA -0.244 57.100 57.345 -0.002 0.000 1.210 1153 W CB 0.814 30.271 29.460 -0.005 0.000 1.143 1153 W HN 0.897 nan 8.180 nan 0.000 0.563 1154 G N 0.533 109.499 108.800 0.278 0.000 3.122 1154 G HA2 0.666 4.628 3.960 0.003 0.000 0.180 1154 G HA3 0.666 4.628 3.960 0.003 0.000 0.180 1154 G C -0.774 174.222 174.900 0.159 0.000 1.279 1154 G CA -0.727 44.468 45.100 0.157 0.000 0.987 1154 G HN 0.688 nan 8.290 nan 0.000 0.589 1155 A N -0.877 121.994 122.820 0.085 0.000 2.386 1155 A HA 0.623 4.945 4.320 0.003 0.000 0.246 1155 A C 0.008 177.630 177.584 0.064 0.000 1.089 1155 A CA 0.589 52.642 52.037 0.028 0.000 0.790 1155 A CB -0.103 18.880 19.000 -0.029 0.000 1.042 1155 A HN 1.589 nan 8.150 nan 0.000 0.497 1156 H N -2.046 116.964 119.070 -0.099 0.000 3.037 1156 H HA 0.739 5.297 4.556 0.003 0.000 0.355 1156 H C -1.108 174.052 175.328 -0.280 0.000 1.263 1156 H CA -0.765 55.173 56.048 -0.184 0.000 1.129 1156 H CB 0.776 30.394 29.762 -0.240 0.000 1.861 1156 H HN 0.603 nan 8.280 nan 0.000 0.546 1157 Q N 0.843 120.499 119.800 -0.239 0.000 2.462 1157 Q HA 0.411 4.753 4.340 0.003 0.000 0.285 1157 Q C -1.601 174.206 176.000 -0.321 0.000 1.035 1157 Q CA -1.007 54.609 55.803 -0.312 0.000 0.799 1157 Q CB 2.759 31.411 28.738 -0.143 0.000 1.452 1157 Q HN 0.465 nan 8.270 nan 0.000 0.404 1158 F N 1.799 121.792 119.950 0.073 0.000 2.361 1158 F HA 0.384 4.913 4.527 0.003 0.000 0.364 1158 F C -0.246 175.574 175.800 0.034 0.000 1.120 1158 F CA -0.711 57.324 58.000 0.058 0.000 1.102 1158 F CB 0.705 39.739 39.000 0.056 0.000 1.183 1158 F HN 0.225 nan 8.300 nan 0.000 0.476 1159 I N 5.491 126.167 120.570 0.177 0.000 2.336 1159 I HA 0.318 4.490 4.170 0.003 0.000 0.292 1159 I C -2.403 173.772 176.117 0.097 0.000 0.991 1159 I CA -3.022 58.340 61.300 0.104 0.000 1.227 1159 I CB 1.314 39.351 38.000 0.062 0.000 1.366 1159 I HN 0.230 nan 8.210 nan 0.000 0.466 1160 P HA 0.232 nan 4.420 nan 0.000 0.271 1160 P C 0.764 178.095 177.300 0.052 0.000 1.216 1160 P CA 0.012 63.148 63.100 0.060 0.000 0.771 1160 P CB 0.615 32.339 31.700 0.040 0.000 0.864 1161 I N -0.161 120.447 120.570 0.063 0.000 4.081 1161 I HA 0.574 4.746 4.170 0.003 0.000 0.333 1161 I C 0.415 176.586 176.117 0.090 0.000 1.413 1161 I CA -0.334 61.005 61.300 0.066 0.000 1.110 1161 I CB 0.052 38.093 38.000 0.068 0.000 1.082 1161 I HN 0.471 nan 8.210 nan 0.000 0.402 1162 G N 0.920 109.765 108.800 0.075 0.000 2.576 1162 G HA2 -0.013 3.949 3.960 0.003 0.000 0.686 1162 G HA3 -0.013 3.949 3.960 0.003 0.000 0.686 1162 G C -0.303 174.715 174.900 0.198 0.000 1.242 1162 G CA -0.582 44.550 45.100 0.054 0.000 0.819 1162 G HN 0.257 nan 8.290 nan 0.000 0.655 1163 F N -0.357 119.600 119.950 0.012 0.000 3.069 1163 F HA -0.138 4.389 4.527 0.001 0.000 0.285 1163 F C 2.309 178.116 175.800 0.012 0.000 0.827 1163 F CA 2.812 60.819 58.000 0.012 0.000 1.108 1163 F CB -1.326 37.682 39.000 0.013 0.000 1.252 1163 F HN 2.552 nan 8.300 nan 0.000 0.483 1164 G N -0.727 108.141 108.800 0.115 0.000 2.234 1164 G HA2 -0.332 3.630 3.960 0.003 0.000 0.235 1164 G HA3 -0.332 3.630 3.960 0.003 0.000 0.235 1164 G C 0.301 175.246 174.900 0.076 0.000 0.997 1164 G CA -0.108 45.040 45.100 0.080 0.000 0.623 1164 G HN 0.482 nan 8.290 nan 0.000 0.514 1165 I N 1.414 122.046 120.570 0.104 0.000 2.588 1165 I HA 0.360 4.532 4.170 0.003 0.000 0.283 1165 I C 0.557 176.715 176.117 0.068 0.000 1.119 1165 I CA 0.276 61.623 61.300 0.080 0.000 1.419 1165 I CB 0.919 38.973 38.000 0.090 0.000 1.394 1165 I HN -0.023 nan 8.210 nan 0.000 0.562 1166 K N 6.253 126.685 120.400 0.054 0.000 2.316 1166 K HA 0.470 4.792 4.320 0.003 0.000 0.251 1166 K C -0.938 175.718 176.600 0.095 0.000 0.934 1166 K CA -1.019 55.315 56.287 0.078 0.000 0.802 1166 K CB 2.466 35.010 32.500 0.073 0.000 1.171 1166 K HN 0.518 nan 8.250 nan 0.000 0.426 1167 K N 1.577 122.051 120.400 0.125 0.000 2.166 1167 K HA 0.464 4.786 4.320 0.003 0.000 0.245 1167 K C -0.846 175.879 176.600 0.208 0.000 0.967 1167 K CA -0.993 55.366 56.287 0.120 0.000 0.863 1167 K CB 1.274 33.815 32.500 0.067 0.000 1.107 1167 K HN 0.315 nan 8.250 nan 0.000 0.436 1168 L N 1.594 122.929 121.223 0.186 0.000 2.276 1168 L HA 0.269 4.611 4.340 0.003 0.000 0.286 1168 L C -0.815 176.080 176.870 0.042 0.000 1.061 1168 L CA 0.286 55.224 54.840 0.163 0.000 0.807 1168 L CB 1.162 43.306 42.059 0.143 0.000 1.177 1168 L HN 0.830 nan 8.230 nan 0.000 0.429 1169 Q N 5.398 125.197 119.800 -0.002 0.000 2.333 1169 Q HA 0.607 4.949 4.340 0.003 0.000 0.268 1169 Q C -1.552 174.453 176.000 0.009 0.000 1.007 1169 Q CA -0.405 55.403 55.803 0.009 0.000 0.810 1169 Q CB 1.585 30.328 28.738 0.010 0.000 1.264 1169 Q HN 0.834 nan 8.270 nan 0.000 0.452 1170 I N 3.348 123.945 120.570 0.045 0.000 2.619 1170 I HA 0.459 4.631 4.170 0.003 0.000 0.292 1170 I C -1.373 174.837 176.117 0.155 0.000 1.100 1170 I CA -0.879 60.479 61.300 0.097 0.000 1.043 1170 I CB 1.936 39.963 38.000 0.045 0.000 1.239 1170 I HN 0.637 nan 8.210 nan 0.000 0.420 1171 N N 5.929 124.724 118.700 0.158 0.000 2.515 1171 N HA 0.617 5.359 4.740 0.003 0.000 0.279 1171 N C -1.058 174.561 175.510 0.181 0.000 1.164 1171 N CA -0.284 52.844 53.050 0.129 0.000 0.982 1171 N CB 1.610 40.142 38.487 0.075 0.000 1.170 1171 N HN 0.726 nan 8.380 nan 0.000 0.474 1172 C N -1.449 117.879 119.300 0.046 0.000 3.171 1172 C HA 0.687 5.149 4.460 0.003 0.000 0.336 1172 C C -0.918 173.988 174.990 -0.140 0.000 1.198 1172 C CA -0.876 58.066 59.018 -0.126 0.000 1.319 1172 C CB 0.502 27.987 27.740 -0.425 0.000 1.682 1172 C HN 0.350 nan 8.230 nan 0.000 0.497 1173 V N 2.824 122.631 119.914 -0.178 0.000 2.495 1173 V HA 0.800 4.922 4.120 0.003 0.000 0.298 1173 V C 0.149 176.140 176.094 -0.172 0.000 1.031 1173 V CA -0.201 62.021 62.300 -0.130 0.000 0.871 1173 V CB 1.443 33.212 31.823 -0.091 0.000 0.988 1173 V HN 1.280 nan 8.190 nan 0.000 0.432 1174 V N 1.347 121.179 119.914 -0.136 0.000 2.823 1174 V HA 0.651 4.773 4.120 0.003 0.000 0.312 1174 V C -0.394 175.646 176.094 -0.090 0.000 1.072 1174 V CA -0.841 61.378 62.300 -0.135 0.000 0.937 1174 V CB 2.000 33.740 31.823 -0.137 0.000 1.013 1174 V HN 0.843 nan 8.190 nan 0.000 0.430 1175 E N 2.598 122.748 120.200 -0.082 0.000 2.180 1175 E HA 0.142 4.494 4.350 0.003 0.000 0.283 1175 E C -0.042 176.528 176.600 -0.051 0.000 1.061 1175 E CA -0.332 56.033 56.400 -0.058 0.000 0.861 1175 E CB 1.228 30.897 29.700 -0.052 0.000 1.056 1175 E HN 0.774 nan 8.360 nan 0.000 0.407 1176 D N 2.800 123.175 120.400 -0.042 0.000 2.133 1176 D HA -0.200 4.442 4.640 0.003 0.000 0.192 1176 D C 0.774 177.056 176.300 -0.029 0.000 1.001 1176 D CA 1.414 55.394 54.000 -0.034 0.000 0.844 1176 D CB 0.083 40.867 40.800 -0.027 0.000 0.944 1176 D HN 0.436 nan 8.370 nan 0.000 0.447 1177 D N -0.443 119.941 120.400 -0.027 0.000 2.363 1177 D HA -0.003 4.639 4.640 0.003 0.000 0.220 1177 D C 1.505 177.791 176.300 -0.024 0.000 0.994 1177 D CA 0.511 54.497 54.000 -0.022 0.000 0.890 1177 D CB 0.221 41.010 40.800 -0.019 0.000 0.906 1177 D HN 0.295 nan 8.370 nan 0.000 0.530 1178 K N -0.611 119.771 120.400 -0.031 0.000 2.436 1178 K HA 0.175 4.497 4.320 0.003 0.000 0.198 1178 K C 0.039 176.618 176.600 -0.036 0.000 1.174 1178 K CA 0.149 56.417 56.287 -0.031 0.000 0.951 1178 K CB 1.997 34.476 32.500 -0.035 0.000 1.040 1178 K HN -0.149 nan 8.250 nan 0.000 0.536 1179 V N 2.060 121.946 119.914 -0.046 0.000 2.378 1179 V HA 0.163 4.285 4.120 0.003 0.000 0.288 1179 V C -0.371 175.699 176.094 -0.041 0.000 1.016 1179 V CA -0.852 61.417 62.300 -0.052 0.000 0.840 1179 V CB 1.426 33.197 31.823 -0.087 0.000 0.994 1179 V HN 0.110 nan 8.190 nan 0.000 0.431 1180 S N 4.845 120.530 115.700 -0.026 0.000 2.499 1180 S HA 0.375 4.847 4.470 0.003 0.000 0.275 1180 S C 0.987 175.579 174.600 -0.014 0.000 1.257 1180 S CA -0.507 57.684 58.200 -0.016 0.000 1.050 1180 S CB 0.561 63.757 63.200 -0.006 0.000 0.937 1180 S HN 0.612 nan 8.310 nan 0.000 0.490 1181 L N 3.702 124.917 121.223 -0.013 0.000 2.240 1181 L HA 0.021 4.363 4.340 0.003 0.000 0.211 1181 L C 1.828 178.703 176.870 0.009 0.000 1.106 1181 L CA 0.737 55.574 54.840 -0.006 0.000 0.793 1181 L CB -0.370 41.683 42.059 -0.009 0.000 0.927 1181 L HN 0.564 nan 8.230 nan 0.000 0.446 1182 D N 0.153 120.557 120.400 0.007 0.000 2.097 1182 D HA -0.177 4.465 4.640 0.003 0.000 0.195 1182 D C 1.771 178.082 176.300 0.018 0.000 0.989 1182 D CA 1.164 55.171 54.000 0.012 0.000 0.827 1182 D CB -0.048 40.757 40.800 0.008 0.000 0.966 1182 D HN 0.206 nan 8.370 nan 0.000 0.456 1183 D N -0.207 120.202 120.400 0.016 0.000 2.097 1183 D HA -0.109 4.533 4.640 0.003 0.000 0.197 1183 D C 2.058 178.379 176.300 0.036 0.000 0.984 1183 D CA 0.302 54.315 54.000 0.022 0.000 0.826 1183 D CB -0.405 40.405 40.800 0.017 0.000 0.973 1183 D HN 0.100 nan 8.370 nan 0.000 0.460 1184 L N 1.060 122.305 121.223 0.037 0.000 2.042 1184 L HA -0.201 4.141 4.340 0.003 0.000 0.210 1184 L C 2.064 178.984 176.870 0.083 0.000 1.076 1184 L CA 1.787 56.668 54.840 0.068 0.000 0.749 1184 L CB -0.674 41.417 42.059 0.054 0.000 0.893 1184 L HN 0.012 nan 8.230 nan 0.000 0.432 1185 Q N -1.090 118.746 119.800 0.059 0.000 2.084 1185 Q HA -0.283 4.058 4.340 0.003 0.000 0.202 1185 Q C 2.269 178.295 176.000 0.044 0.000 0.978 1185 Q CA 1.943 57.777 55.803 0.052 0.000 0.844 1185 Q CB -0.206 28.552 28.738 0.034 0.000 0.898 1185 Q HN 0.685 nan 8.270 nan 0.000 0.426 1186 Q N -0.061 119.763 119.800 0.039 0.000 2.124 1186 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 1186 Q C 1.898 177.924 176.000 0.043 0.000 0.977 1186 Q CA 1.514 57.339 55.803 0.036 0.000 0.850 1186 Q CB 0.136 28.893 28.738 0.031 0.000 0.901 1186 Q HN 0.201 nan 8.270 nan 0.000 0.429 1187 S N 0.490 116.221 115.700 0.052 0.000 2.371 1187 S HA -0.076 4.396 4.470 0.003 0.000 0.224 1187 S C 1.850 176.483 174.600 0.055 0.000 1.029 1187 S CA 1.038 59.272 58.200 0.056 0.000 0.978 1187 S CB -0.189 63.052 63.200 0.068 0.000 0.833 1187 S HN 0.379 nan 8.310 nan 0.000 0.466 1188 I N 1.712 122.318 120.570 0.060 0.000 2.163 1188 I HA -0.219 3.953 4.170 0.003 0.000 0.243 1188 I C 2.227 178.363 176.117 0.031 0.000 1.085 1188 I CA 1.367 62.690 61.300 0.038 0.000 1.347 1188 I CB -0.449 37.575 38.000 0.040 0.000 1.044 1188 I HN 0.309 nan 8.210 nan 0.000 0.408 1189 E N 0.507 120.727 120.200 0.034 0.000 2.463 1189 E HA -0.204 4.148 4.350 0.003 0.000 0.201 1189 E C 1.762 178.400 176.600 0.063 0.000 1.045 1189 E CA 0.499 56.920 56.400 0.035 0.000 0.872 1189 E CB -0.053 29.662 29.700 0.025 0.000 0.797 1189 E HN 0.508 nan 8.360 nan 0.000 0.538 1190 E N 0.812 121.048 120.200 0.061 0.000 2.274 1190 E HA -0.136 4.216 4.350 0.003 0.000 0.194 1190 E C 0.606 177.260 176.600 0.090 0.000 0.996 1190 E CA 0.382 56.823 56.400 0.069 0.000 0.840 1190 E CB 0.090 29.823 29.700 0.055 0.000 0.772 1190 E HN 0.087 nan 8.360 nan 0.000 0.491 1191 D N 1.361 121.818 120.400 0.096 0.000 2.767 1191 D HA -0.047 4.595 4.640 0.003 0.000 0.231 1191 D C 0.754 177.180 176.300 0.211 0.000 1.105 1191 D CA 0.223 54.309 54.000 0.143 0.000 1.024 1191 D CB -0.153 40.715 40.800 0.112 0.000 1.123 1191 D HN 0.067 nan 8.370 nan 0.000 0.470 1192 E N 0.195 120.515 120.200 0.200 0.000 2.171 1192 E HA -0.190 4.162 4.350 0.003 0.000 0.197 1192 E C 0.857 177.673 176.600 0.360 0.000 0.997 1192 E CA 0.920 57.499 56.400 0.299 0.000 0.810 1192 E CB 0.262 30.082 29.700 0.200 0.000 0.738 1192 E HN 0.556 nan 8.360 nan 0.000 0.467 1193 D N -0.675 119.826 120.400 0.168 0.000 2.263 1193 D HA -0.122 4.520 4.640 0.003 0.000 0.208 1193 D C 1.270 177.520 176.300 -0.083 0.000 0.971 1193 D CA 1.239 55.217 54.000 -0.036 0.000 0.867 1193 D CB 0.007 40.700 40.800 -0.178 0.000 0.929 1193 D HN 0.436 nan 8.370 nan 0.000 0.492 1194 H N -1.391 117.825 119.070 0.244 0.000 2.657 1194 H HA 0.215 4.773 4.556 0.003 0.000 0.262 1194 H C 0.279 175.655 175.328 0.079 0.000 0.965 1194 H CA -0.062 56.096 56.048 0.183 0.000 1.184 1194 H CB 0.765 30.566 29.762 0.065 0.000 1.443 1194 H HN -0.175 nan 8.280 nan 0.000 0.462 1195 V N 2.258 122.260 119.914 0.146 0.000 2.427 1195 V HA 0.104 4.225 4.120 0.003 0.000 0.286 1195 V C 0.861 176.669 176.094 -0.476 0.000 1.034 1195 V CA -0.117 62.103 62.300 -0.133 0.000 0.893 1195 V CB 1.990 33.791 31.823 -0.036 0.000 0.982 1195 V HN 0.409 nan 8.190 nan 0.000 0.452 1196 Q N 3.280 122.561 119.800 -0.865 0.000 2.349 1196 Q HA 0.168 4.510 4.340 0.003 0.000 0.209 1196 Q C 0.623 176.319 176.000 -0.507 0.000 0.920 1196 Q CA 0.913 55.968 55.803 -1.247 0.000 0.901 1196 Q CB 0.852 28.701 28.738 -1.483 0.000 1.021 1196 Q HN 0.944 nan 8.270 nan 0.000 0.519 1197 S N -1.117 114.390 115.700 -0.321 0.000 2.643 1197 S HA 0.459 4.931 4.470 0.003 0.000 0.266 1197 S C -0.756 173.782 174.600 -0.104 0.000 1.130 1197 S CA -0.286 57.816 58.200 -0.162 0.000 0.817 1197 S CB 1.371 64.489 63.200 -0.137 0.000 1.107 1197 S HN 0.256 nan 8.310 nan 0.000 0.471 1198 T N -1.196 113.324 114.554 -0.055 0.000 2.903 1198 T HA 0.837 5.189 4.350 0.003 0.000 0.299 1198 T C -2.002 172.690 174.700 -0.013 0.000 1.093 1198 T CA -0.539 61.546 62.100 -0.025 0.000 1.002 1198 T CB 2.010 70.878 68.868 -0.000 0.000 1.127 1198 T HN 0.663 nan 8.240 nan 0.000 0.488 1199 D N 0.643 121.042 120.400 -0.001 0.000 2.655 1199 D HA 0.368 5.010 4.640 0.003 0.000 0.229 1199 D C -0.725 175.583 176.300 0.013 0.000 1.229 1199 D CA -0.520 53.481 54.000 0.003 0.000 0.807 1199 D CB 2.452 43.251 40.800 -0.002 0.000 1.514 1199 D HN 0.628 nan 8.370 nan 0.000 0.444 1200 I N 2.030 122.607 120.570 0.013 0.000 2.322 1200 I HA 0.164 4.336 4.170 0.003 0.000 0.292 1200 I C 1.449 177.574 176.117 0.013 0.000 1.060 1200 I CA -0.120 61.190 61.300 0.016 0.000 1.309 1200 I CB 1.427 39.434 38.000 0.011 0.000 1.415 1200 I HN 0.464 nan 8.210 nan 0.000 0.492 1201 A N 5.670 128.500 122.820 0.017 0.000 1.968 1201 A HA 0.464 4.786 4.320 0.003 0.000 0.217 1201 A C 0.999 178.589 177.584 0.011 0.000 1.169 1201 A CA 1.216 53.261 52.037 0.014 0.000 0.638 1201 A CB 0.042 19.052 19.000 0.017 0.000 0.812 1201 A HN 0.818 nan 8.150 nan 0.000 0.446 1202 A N -1.468 121.359 122.820 0.011 0.000 2.569 1202 A HA 0.600 4.922 4.320 0.003 0.000 0.292 1202 A C -0.829 176.757 177.584 0.005 0.000 1.032 1202 A CA -0.031 52.010 52.037 0.007 0.000 0.669 1202 A CB 0.218 19.222 19.000 0.006 0.000 1.290 1202 A HN 1.092 nan 8.150 nan 0.000 0.422 1203 M N 0.189 119.789 119.600 0.000 0.000 2.414 1203 M HA 0.781 5.263 4.480 0.003 0.000 0.287 1203 M C -1.848 174.448 176.300 -0.007 0.000 1.181 1203 M CA -0.705 54.592 55.300 -0.004 0.000 0.933 1203 M CB 2.228 34.824 32.600 -0.006 0.000 1.732 1203 M HN 0.542 nan 8.290 nan 0.000 0.486 1204 Q N 1.731 121.525 119.800 -0.010 0.000 2.456 1204 Q HA 0.521 4.863 4.340 0.003 0.000 0.283 1204 Q C -1.645 174.347 176.000 -0.014 0.000 1.084 1204 Q CA -0.834 54.963 55.803 -0.010 0.000 0.801 1204 Q CB 3.483 32.215 28.738 -0.009 0.000 1.434 1204 Q HN 0.864 nan 8.270 nan 0.000 0.419 1205 K N 1.123 121.515 120.400 -0.013 0.000 2.168 1205 K HA 0.477 4.799 4.320 0.003 0.000 0.258 1205 K C -0.573 176.018 176.600 -0.016 0.000 1.010 1205 K CA -0.207 56.071 56.287 -0.015 0.000 0.929 1205 K CB 0.614 33.107 32.500 -0.013 0.000 0.998 1205 K HN 0.497 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 54.829 54.840 -0.018 0.000 0.813 1206 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1206 L HN 0.000 nan 8.230 nan 0.000 0.502