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 1f60_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 0.545 123.354 122.820 -0.017 0.000 2.371 1118 A HA 0.647 4.969 4.320 0.003 0.000 0.257 1118 A C 0.615 178.187 177.584 -0.021 0.000 1.089 1118 A CA 0.175 52.200 52.037 -0.019 0.000 0.794 1118 A CB -0.034 18.952 19.000 -0.023 0.000 1.029 1118 A HN 0.825 nan 8.150 nan 0.000 0.488 1119 A N 2.404 125.212 122.820 -0.021 0.000 2.520 1119 A HA 0.473 4.795 4.320 0.003 0.000 0.245 1119 A C 0.426 177.994 177.584 -0.027 0.000 1.072 1119 A CA 0.362 52.386 52.037 -0.021 0.000 0.761 1119 A CB -0.080 18.909 19.000 -0.019 0.000 1.004 1119 A HN 0.789 nan 8.150 nan 0.000 0.499 1120 K N 0.965 121.349 120.400 -0.028 0.000 2.400 1120 K HA 0.706 5.027 4.320 0.003 0.000 0.246 1120 K C -0.972 175.609 176.600 -0.032 0.000 0.995 1120 K CA -0.611 55.655 56.287 -0.035 0.000 0.840 1120 K CB 2.379 34.856 32.500 -0.037 0.000 1.293 1120 K HN 0.623 nan 8.250 nan 0.000 0.445 1121 S N 0.773 116.450 115.700 -0.039 0.000 2.548 1121 S HA 0.484 4.956 4.470 0.003 0.000 0.286 1121 S C -1.201 173.375 174.600 -0.040 0.000 1.098 1121 S CA -0.760 57.419 58.200 -0.034 0.000 0.930 1121 S CB 1.406 64.586 63.200 -0.033 0.000 1.070 1121 S HN 0.564 nan 8.310 nan 0.000 0.480 1122 I N 2.814 123.366 120.570 -0.030 0.000 2.354 1122 I HA 0.636 4.808 4.170 0.003 0.000 0.292 1122 I C -1.426 174.680 176.117 -0.019 0.000 0.989 1122 I CA -0.552 60.732 61.300 -0.027 0.000 1.188 1122 I CB 0.664 38.654 38.000 -0.017 0.000 1.342 1122 I HN 0.353 nan 8.210 nan 0.000 0.457 1123 V N 5.516 125.419 119.914 -0.019 0.000 2.604 1123 V HA 0.469 4.591 4.120 0.003 0.000 0.305 1123 V C -0.171 175.935 176.094 0.021 0.000 1.043 1123 V CA -0.528 61.770 62.300 -0.005 0.000 0.888 1123 V CB 2.055 33.868 31.823 -0.016 0.000 0.995 1123 V HN 0.720 nan 8.190 nan 0.000 0.429 1124 T N 5.994 120.562 114.554 0.025 0.000 2.772 1124 T HA 0.617 4.969 4.350 0.003 0.000 0.288 1124 T C -0.366 174.360 174.700 0.043 0.000 0.994 1124 T CA -0.221 61.902 62.100 0.039 0.000 0.951 1124 T CB 0.548 69.431 68.868 0.025 0.000 0.933 1124 T HN 0.339 nan 8.240 nan 0.000 0.447 1125 L N 3.051 124.315 121.223 0.067 0.000 2.325 1125 L HA 0.505 4.847 4.340 0.003 0.000 0.279 1125 L C -0.079 176.811 176.870 0.033 0.000 1.054 1125 L CA -0.998 53.877 54.840 0.058 0.000 0.804 1125 L CB 1.061 43.180 42.059 0.100 0.000 1.200 1125 L HN 0.463 nan 8.230 nan 0.000 0.436 1126 D N 2.204 122.615 120.400 0.019 0.000 2.233 1126 D HA 0.387 5.029 4.640 0.003 0.000 0.240 1126 D C -0.717 175.581 176.300 -0.003 0.000 1.074 1126 D CA -0.056 53.948 54.000 0.007 0.000 0.838 1126 D CB 2.276 43.079 40.800 0.005 0.000 1.124 1126 D HN 0.006 nan 8.370 nan 0.000 0.475 1127 V N 3.478 123.386 119.914 -0.010 0.000 2.407 1127 V HA 0.281 4.403 4.120 0.003 0.000 0.291 1127 V C -0.009 176.069 176.094 -0.027 0.000 1.018 1127 V CA -0.814 61.471 62.300 -0.026 0.000 0.842 1127 V CB 1.592 33.395 31.823 -0.033 0.000 0.996 1127 V HN 0.253 nan 8.190 nan 0.000 0.426 1128 K N 7.266 127.623 120.400 -0.072 0.000 2.159 1128 K HA 0.590 4.912 4.320 0.003 0.000 0.266 1128 K C -2.446 174.053 176.600 -0.168 0.000 0.975 1128 K CA -1.941 54.290 56.287 -0.094 0.000 0.865 1128 K CB 1.664 34.094 32.500 -0.118 0.000 1.087 1128 K HN 0.353 nan 8.250 nan 0.000 0.446 1129 P HA 0.149 nan 4.420 nan 0.000 0.293 1129 P C 0.094 177.268 177.300 -0.211 0.000 1.304 1129 P CA -0.380 62.652 63.100 -0.113 0.000 0.767 1129 P CB 0.648 32.358 31.700 0.017 0.000 1.247 1130 W N -0.043 121.268 121.300 0.019 0.000 2.494 1130 W HA -0.047 4.614 4.660 0.002 0.000 0.286 1130 W C 0.707 177.226 176.519 0.000 0.000 1.218 1130 W CA 1.001 58.347 57.345 0.002 0.000 1.313 1130 W CB 0.063 29.513 29.460 -0.017 0.000 1.105 1130 W HN 0.454 nan 8.180 nan 0.000 0.561 1131 D N -2.863 117.668 120.400 0.219 0.000 2.921 1131 D HA -0.021 4.621 4.640 0.003 0.000 0.329 1131 D C 0.392 176.744 176.300 0.087 0.000 1.293 1131 D CA -0.133 53.947 54.000 0.132 0.000 0.964 1131 D CB -0.215 40.656 40.800 0.119 0.000 1.435 1131 D HN -0.126 nan 8.370 nan 0.000 0.548 1132 D N -0.832 119.610 120.400 0.069 0.000 2.363 1132 D HA -0.089 4.553 4.640 0.003 0.000 0.220 1132 D C 0.466 176.785 176.300 0.032 0.000 0.994 1132 D CA 0.613 54.643 54.000 0.051 0.000 0.890 1132 D CB 0.005 40.839 40.800 0.057 0.000 0.906 1132 D HN 0.411 nan 8.370 nan 0.000 0.530 1133 E N 0.274 120.496 120.200 0.036 0.000 2.498 1133 E HA 0.054 4.406 4.350 0.003 0.000 0.203 1133 E C 0.247 176.862 176.600 0.025 0.000 1.013 1133 E CA 0.047 56.460 56.400 0.021 0.000 0.927 1133 E CB 0.227 29.937 29.700 0.017 0.000 1.012 1133 E HN 0.140 nan 8.360 nan 0.000 0.482 1134 T N 2.862 117.446 114.554 0.050 0.000 2.946 1134 T HA -0.039 4.313 4.350 0.003 0.000 0.311 1134 T C 0.517 175.251 174.700 0.056 0.000 1.063 1134 T CA 0.008 62.151 62.100 0.071 0.000 1.139 1134 T CB 0.307 69.243 68.868 0.115 0.000 0.994 1134 T HN -0.016 nan 8.240 nan 0.000 0.547 1135 N N 3.219 121.984 118.700 0.108 0.000 2.400 1135 N HA 0.056 4.798 4.740 0.003 0.000 0.267 1135 N C 1.023 176.569 175.510 0.059 0.000 1.208 1135 N CA -0.025 53.074 53.050 0.082 0.000 0.951 1135 N CB 0.039 38.608 38.487 0.137 0.000 1.227 1135 N HN 0.552 nan 8.380 nan 0.000 0.488 1136 L N 2.112 123.268 121.223 -0.110 0.000 2.109 1136 L HA -0.053 4.289 4.340 0.003 0.000 0.207 1136 L C 1.964 178.752 176.870 -0.136 0.000 1.086 1136 L CA 0.738 55.446 54.840 -0.221 0.000 0.760 1136 L CB -0.114 41.498 42.059 -0.746 0.000 0.910 1136 L HN 0.447 nan 8.230 nan 0.000 0.437 1137 E N 0.471 120.587 120.200 -0.140 0.000 2.110 1137 E HA -0.213 4.139 4.350 0.003 0.000 0.193 1137 E C 2.003 178.576 176.600 -0.046 0.000 0.988 1137 E CA 1.081 57.475 56.400 -0.010 0.000 0.804 1137 E CB -0.029 29.661 29.700 -0.017 0.000 0.745 1137 E HN 0.560 nan 8.360 nan 0.000 0.458 1138 E N 0.400 120.546 120.200 -0.089 0.000 2.072 1138 E HA -0.134 4.218 4.350 0.003 0.000 0.191 1138 E C 2.106 178.486 176.600 -0.367 0.000 0.985 1138 E CA 0.716 56.991 56.400 -0.208 0.000 0.801 1138 E CB -0.119 29.462 29.700 -0.199 0.000 0.750 1138 E HN 0.160 nan 8.360 nan 0.000 0.452 1139 M N 0.566 119.975 119.600 -0.318 0.000 2.080 1139 M HA -0.172 4.310 4.480 0.003 0.000 0.260 1139 M C 2.417 178.604 176.300 -0.187 0.000 1.068 1139 M CA 1.362 56.515 55.300 -0.245 0.000 1.109 1139 M CB -0.037 32.550 32.600 -0.021 0.000 1.342 1139 M HN 0.087 nan 8.290 nan 0.000 0.405 1140 V N 0.292 120.138 119.914 -0.115 0.000 2.548 1140 V HA -0.131 3.991 4.120 0.003 0.000 0.249 1140 V C 2.293 178.195 176.094 -0.321 0.000 1.055 1140 V CA 1.776 63.913 62.300 -0.272 0.000 1.065 1140 V CB -0.646 30.945 31.823 -0.387 0.000 0.681 1140 V HN 0.588 nan 8.190 nan 0.000 0.462 1141 A N 0.279 122.966 122.820 -0.221 0.000 1.908 1141 A HA -0.287 4.035 4.320 0.003 0.000 0.218 1141 A C 1.932 179.386 177.584 -0.217 0.000 1.181 1141 A CA 2.412 54.331 52.037 -0.197 0.000 0.627 1141 A CB -0.965 17.958 19.000 -0.129 0.000 0.818 1141 A HN 0.754 nan 8.150 nan 0.000 0.445 1142 N N -0.360 118.206 118.700 -0.224 0.000 2.142 1142 N HA -0.099 4.643 4.740 0.003 0.000 0.186 1142 N C 1.556 176.942 175.510 -0.206 0.000 1.023 1142 N CA 1.216 54.155 53.050 -0.185 0.000 0.852 1142 N CB -0.213 38.165 38.487 -0.182 0.000 0.998 1142 N HN 0.264 nan 8.380 nan 0.000 0.424 1143 V N 1.685 121.416 119.914 -0.304 0.000 2.295 1143 V HA -0.219 3.903 4.120 0.003 0.000 0.246 1143 V C 1.920 177.582 176.094 -0.720 0.000 1.049 1143 V CA 1.646 63.681 62.300 -0.442 0.000 1.024 1143 V CB -0.332 31.151 31.823 -0.566 0.000 0.648 1143 V HN 0.275 nan 8.190 nan 0.000 0.447 1144 K N 0.130 120.069 120.400 -0.769 0.000 2.362 1144 K HA 0.019 4.341 4.320 0.003 0.000 0.200 1144 K C 1.987 178.411 176.600 -0.294 0.000 1.046 1144 K CA 1.043 56.825 56.287 -0.842 0.000 0.952 1144 K CB -0.231 31.943 32.500 -0.544 0.000 0.753 1144 K HN 0.483 nan 8.250 nan 0.000 0.466 1145 A N 1.121 123.841 122.820 -0.166 0.000 2.167 1145 A HA 0.050 4.372 4.320 0.003 0.000 0.214 1145 A C 0.883 178.511 177.584 0.073 0.000 1.151 1145 A CA 0.136 52.158 52.037 -0.025 0.000 0.735 1145 A CB -0.246 18.730 19.000 -0.039 0.000 0.802 1145 A HN 0.127 nan 8.150 nan 0.000 0.467 1146 I N 1.376 122.033 120.570 0.144 0.000 2.517 1146 I HA 0.051 4.223 4.170 0.003 0.000 0.285 1146 I C -0.188 176.123 176.117 0.325 0.000 1.106 1146 I CA 0.365 61.810 61.300 0.243 0.000 1.402 1146 I CB 0.540 38.735 38.000 0.326 0.000 1.399 1146 I HN 0.290 nan 8.210 nan 0.000 0.535 1147 E N 7.948 128.249 120.200 0.169 0.000 2.165 1147 E HA 0.610 4.962 4.350 0.003 0.000 0.266 1147 E C -1.019 175.610 176.600 0.049 0.000 0.889 1147 E CA -0.621 55.845 56.400 0.111 0.000 0.756 1147 E CB 2.048 31.796 29.700 0.081 0.000 1.131 1147 E HN 0.481 nan 8.360 nan 0.000 0.411 1148 M N 1.940 121.538 119.600 -0.004 0.000 2.378 1148 M HA 0.230 4.711 4.480 0.003 0.000 0.289 1148 M C -0.626 175.643 176.300 -0.052 0.000 1.136 1148 M CA -0.719 54.564 55.300 -0.029 0.000 0.917 1148 M CB 2.638 35.209 32.600 -0.048 0.000 1.669 1148 M HN 0.391 nan 8.290 nan 0.000 0.461 1149 E N 1.075 121.254 120.200 -0.036 0.000 2.480 1149 E HA 0.237 4.589 4.350 0.003 0.000 0.258 1149 E C 1.019 177.583 176.600 -0.059 0.000 0.984 1149 E CA 1.516 57.892 56.400 -0.039 0.000 0.930 1149 E CB 0.383 30.067 29.700 -0.027 0.000 0.936 1149 E HN 0.885 nan 8.360 nan 0.000 0.466 1150 G N 3.382 112.141 108.800 -0.068 0.000 2.175 1150 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 1150 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 1150 G C -0.282 174.542 174.900 -0.127 0.000 0.982 1150 G CA 0.195 45.246 45.100 -0.081 0.000 0.641 1150 G HN 0.534 nan 8.290 nan 0.000 0.527 1151 L N 1.846 122.968 121.223 -0.169 0.000 2.296 1151 L HA 0.854 5.195 4.340 0.003 0.000 0.286 1151 L C -0.288 176.391 176.870 -0.319 0.000 1.023 1151 L CA -0.254 54.406 54.840 -0.300 0.000 0.812 1151 L CB 2.062 43.888 42.059 -0.388 0.000 1.223 1151 L HN 0.043 nan 8.230 nan 0.000 0.421 1152 T N 4.256 118.607 114.554 -0.338 0.000 2.815 1152 T HA 0.346 4.698 4.350 0.003 0.000 0.289 1152 T C -0.820 173.724 174.700 -0.261 0.000 1.000 1152 T CA -0.068 61.896 62.100 -0.227 0.000 0.958 1152 T CB 0.226 69.032 68.868 -0.103 0.000 0.944 1152 T HN 0.538 nan 8.240 nan 0.000 0.442 1153 W N 1.934 123.230 121.300 -0.006 0.000 2.202 1153 W HA 0.536 5.198 4.660 0.003 0.000 0.332 1153 W C 1.059 177.579 176.519 0.001 0.000 1.263 1153 W CA -0.249 57.093 57.345 -0.006 0.000 1.223 1153 W CB 0.742 30.196 29.460 -0.009 0.000 1.128 1153 W HN 0.874 nan 8.180 nan 0.000 0.573 1154 G N 0.159 109.144 108.800 0.309 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 -0.911 174.086 174.900 0.161 0.000 1.212 1154 G CA -0.654 44.548 45.100 0.171 0.000 0.928 1154 G HN 0.689 nan 8.290 nan 0.000 0.607 1155 A N -0.807 122.068 122.820 0.090 0.000 2.366 1155 A HA 0.639 4.961 4.320 0.003 0.000 0.249 1155 A C -0.024 177.596 177.584 0.060 0.000 1.084 1155 A CA 0.501 52.560 52.037 0.037 0.000 0.794 1155 A CB -0.130 18.861 19.000 -0.014 0.000 1.034 1155 A HN 1.490 nan 8.150 nan 0.000 0.491 1156 H N -1.918 117.092 119.070 -0.100 0.000 3.037 1156 H HA 0.763 5.321 4.556 0.003 0.000 0.355 1156 H C -1.027 174.150 175.328 -0.251 0.000 1.263 1156 H CA -0.802 55.132 56.048 -0.190 0.000 1.129 1156 H CB 0.899 30.492 29.762 -0.283 0.000 1.861 1156 H HN 0.596 nan 8.280 nan 0.000 0.546 1157 Q N 0.735 120.378 119.800 -0.262 0.000 2.456 1157 Q HA 0.418 4.760 4.340 0.003 0.000 0.284 1157 Q C -1.610 174.174 176.000 -0.360 0.000 1.061 1157 Q CA -1.014 54.610 55.803 -0.298 0.000 0.799 1157 Q CB 2.841 31.500 28.738 -0.132 0.000 1.445 1157 Q HN 0.471 nan 8.270 nan 0.000 0.411 1158 F N 1.566 121.553 119.950 0.062 0.000 2.411 1158 F HA 0.449 4.978 4.527 0.003 0.000 0.352 1158 F C -0.251 175.565 175.800 0.028 0.000 1.123 1158 F CA -0.669 57.363 58.000 0.053 0.000 1.044 1158 F CB 0.923 39.953 39.000 0.052 0.000 1.135 1158 F HN 0.201 nan 8.300 nan 0.000 0.461 1159 I N 5.180 125.855 120.570 0.176 0.000 2.389 1159 I HA 0.333 4.505 4.170 0.003 0.000 0.288 1159 I C -2.488 173.684 176.117 0.092 0.000 0.999 1159 I CA -3.010 58.349 61.300 0.098 0.000 1.129 1159 I CB 1.673 39.706 38.000 0.055 0.000 1.288 1159 I HN 0.242 nan 8.210 nan 0.000 0.444 1160 P HA 0.194 nan 4.420 nan 0.000 0.268 1160 P C 0.866 178.194 177.300 0.046 0.000 1.205 1160 P CA 0.126 63.258 63.100 0.054 0.000 0.771 1160 P CB 0.644 32.362 31.700 0.031 0.000 0.858 1161 I N -0.312 120.291 120.570 0.056 0.000 4.154 1161 I HA 0.554 4.726 4.170 0.003 0.000 0.334 1161 I C 0.529 176.691 176.117 0.076 0.000 1.371 1161 I CA -0.203 61.133 61.300 0.061 0.000 1.110 1161 I CB 0.162 38.202 38.000 0.067 0.000 1.085 1161 I HN 0.472 nan 8.210 nan 0.000 0.398 1162 G N 0.883 109.718 108.800 0.058 0.000 2.525 1162 G HA2 0.025 3.987 3.960 0.003 0.000 0.685 1162 G HA3 0.025 3.987 3.960 0.003 0.000 0.685 1162 G C -0.297 174.689 174.900 0.145 0.000 1.285 1162 G CA -0.573 44.532 45.100 0.007 0.000 0.849 1162 G HN 0.266 nan 8.290 nan 0.000 0.653 1163 F N -0.448 119.510 119.950 0.014 0.000 3.084 1163 F HA -0.125 4.403 4.527 0.001 0.000 0.286 1163 F C 2.260 178.068 175.800 0.014 0.000 0.855 1163 F CA 2.637 60.645 58.000 0.014 0.000 1.091 1163 F CB -1.340 37.669 39.000 0.015 0.000 1.177 1163 F HN 2.560 nan 8.300 nan 0.000 0.542 1164 G N -0.639 108.221 108.800 0.099 0.000 2.176 1164 G HA2 -0.336 3.626 3.960 0.003 0.000 0.253 1164 G HA3 -0.336 3.626 3.960 0.003 0.000 0.253 1164 G C 0.233 175.178 174.900 0.075 0.000 0.979 1164 G CA 0.002 45.146 45.100 0.073 0.000 0.641 1164 G HN 0.511 nan 8.290 nan 0.000 0.530 1165 I N 0.993 121.624 120.570 0.102 0.000 2.428 1165 I HA 0.424 4.596 4.170 0.003 0.000 0.289 1165 I C 0.520 176.681 176.117 0.073 0.000 1.019 1165 I CA -0.096 61.255 61.300 0.085 0.000 1.351 1165 I CB 1.170 39.229 38.000 0.099 0.000 1.412 1165 I HN -0.046 nan 8.210 nan 0.000 0.513 1166 K N 6.118 126.558 120.400 0.066 0.000 2.316 1166 K HA 0.474 4.796 4.320 0.003 0.000 0.251 1166 K C -0.974 175.698 176.600 0.120 0.000 0.934 1166 K CA -1.059 55.285 56.287 0.095 0.000 0.802 1166 K CB 2.436 35.004 32.500 0.112 0.000 1.171 1166 K HN 0.500 nan 8.250 nan 0.000 0.426 1167 K N 1.367 121.843 120.400 0.127 0.000 2.123 1167 K HA 0.437 4.758 4.320 0.003 0.000 0.248 1167 K C -0.638 176.074 176.600 0.187 0.000 0.969 1167 K CA -0.975 55.382 56.287 0.117 0.000 0.882 1167 K CB 1.031 33.566 32.500 0.059 0.000 1.080 1167 K HN 0.296 nan 8.250 nan 0.000 0.441 1168 L N 1.374 122.685 121.223 0.147 0.000 2.290 1168 L HA 0.229 4.571 4.340 0.003 0.000 0.284 1168 L C -0.755 176.093 176.870 -0.035 0.000 1.078 1168 L CA 0.283 55.140 54.840 0.029 0.000 0.815 1168 L CB 1.086 43.145 42.059 0.000 0.000 1.162 1168 L HN 0.803 nan 8.230 nan 0.000 0.435 1169 Q N 5.278 125.032 119.800 -0.077 0.000 2.357 1169 Q HA 0.574 4.915 4.340 0.003 0.000 0.266 1169 Q C -1.449 174.534 176.000 -0.028 0.000 1.021 1169 Q CA -0.295 55.487 55.803 -0.034 0.000 0.784 1169 Q CB 1.401 30.127 28.738 -0.020 0.000 1.243 1169 Q HN 0.811 nan 8.270 nan 0.000 0.465 1170 I N 3.303 123.879 120.570 0.010 0.000 2.582 1170 I HA 0.465 4.637 4.170 0.003 0.000 0.292 1170 I C -1.247 174.950 176.117 0.133 0.000 1.066 1170 I CA -0.878 60.459 61.300 0.061 0.000 1.053 1170 I CB 1.747 39.742 38.000 -0.008 0.000 1.241 1170 I HN 0.601 nan 8.210 nan 0.000 0.421 1171 N N 6.127 124.913 118.700 0.144 0.000 2.515 1171 N HA 0.560 5.301 4.740 0.003 0.000 0.279 1171 N C -0.990 174.644 175.510 0.207 0.000 1.164 1171 N CA -0.320 52.810 53.050 0.133 0.000 0.982 1171 N CB 1.449 39.984 38.487 0.079 0.000 1.170 1171 N HN 0.717 nan 8.380 nan 0.000 0.474 1172 C N -1.535 117.813 119.300 0.080 0.000 3.173 1172 C HA 0.760 5.222 4.460 0.003 0.000 0.310 1172 C C -0.609 174.318 174.990 -0.105 0.000 1.306 1172 C CA -0.893 58.085 59.018 -0.067 0.000 1.426 1172 C CB 0.703 28.208 27.740 -0.393 0.000 1.800 1172 C HN 0.345 nan 8.230 nan 0.000 0.470 1173 V N 2.157 121.981 119.914 -0.150 0.000 2.495 1173 V HA 0.775 4.897 4.120 0.003 0.000 0.298 1173 V C 0.027 176.028 176.094 -0.155 0.000 1.031 1173 V CA -0.240 61.991 62.300 -0.114 0.000 0.871 1173 V CB 1.508 33.286 31.823 -0.075 0.000 0.988 1173 V HN 1.149 nan 8.190 nan 0.000 0.432 1174 V N 1.303 121.143 119.914 -0.124 0.000 2.680 1174 V HA 0.643 4.764 4.120 0.003 0.000 0.309 1174 V C -0.334 175.708 176.094 -0.086 0.000 1.052 1174 V CA -0.863 61.361 62.300 -0.127 0.000 0.908 1174 V CB 1.899 33.646 31.823 -0.127 0.000 1.001 1174 V HN 0.850 nan 8.190 nan 0.000 0.431 1175 E N 2.645 122.797 120.200 -0.082 0.000 2.217 1175 E HA 0.127 4.479 4.350 0.003 0.000 0.279 1175 E C -0.072 176.497 176.600 -0.052 0.000 1.068 1175 E CA -0.324 56.041 56.400 -0.058 0.000 0.882 1175 E CB 1.172 30.841 29.700 -0.052 0.000 1.039 1175 E HN 0.742 nan 8.360 nan 0.000 0.418 1176 D N 2.808 123.182 120.400 -0.042 0.000 2.133 1176 D HA -0.183 4.459 4.640 0.003 0.000 0.195 1176 D C 0.765 177.046 176.300 -0.031 0.000 0.997 1176 D CA 1.356 55.335 54.000 -0.036 0.000 0.840 1176 D CB 0.106 40.889 40.800 -0.028 0.000 0.947 1176 D HN 0.419 nan 8.370 nan 0.000 0.452 1177 D N -0.403 119.980 120.400 -0.029 0.000 2.323 1177 D HA 0.011 4.653 4.640 0.003 0.000 0.209 1177 D C 1.650 177.935 176.300 -0.026 0.000 0.973 1177 D CA 0.496 54.481 54.000 -0.024 0.000 0.874 1177 D CB 0.217 41.004 40.800 -0.020 0.000 0.930 1177 D HN 0.249 nan 8.370 nan 0.000 0.521 1178 K N -0.368 120.012 120.400 -0.033 0.000 2.313 1178 K HA 0.164 4.486 4.320 0.003 0.000 0.197 1178 K C 0.115 176.691 176.600 -0.040 0.000 1.061 1178 K CA 0.234 56.500 56.287 -0.034 0.000 0.980 1178 K CB 1.659 34.135 32.500 -0.039 0.000 0.888 1178 K HN -0.123 nan 8.250 nan 0.000 0.502 1179 V N 2.005 121.889 119.914 -0.050 0.000 2.357 1179 V HA 0.140 4.262 4.120 0.003 0.000 0.284 1179 V C -0.280 175.787 176.094 -0.046 0.000 1.018 1179 V CA -0.819 61.446 62.300 -0.058 0.000 0.841 1179 V CB 1.399 33.166 31.823 -0.094 0.000 0.991 1179 V HN 0.093 nan 8.190 nan 0.000 0.437 1180 S N 4.605 120.286 115.700 -0.032 0.000 2.505 1180 S HA 0.362 4.834 4.470 0.003 0.000 0.276 1180 S C 0.997 175.584 174.600 -0.022 0.000 1.274 1180 S CA -0.493 57.694 58.200 -0.022 0.000 1.053 1180 S CB 0.521 63.714 63.200 -0.012 0.000 0.919 1180 S HN 0.615 nan 8.310 nan 0.000 0.490 1181 L N 3.744 124.955 121.223 -0.020 0.000 2.240 1181 L HA 0.027 4.369 4.340 0.003 0.000 0.211 1181 L C 1.807 178.678 176.870 0.002 0.000 1.106 1181 L CA 0.631 55.463 54.840 -0.013 0.000 0.793 1181 L CB -0.334 41.717 42.059 -0.014 0.000 0.927 1181 L HN 0.554 nan 8.230 nan 0.000 0.446 1182 D N 0.203 120.604 120.400 0.001 0.000 2.117 1182 D HA -0.180 4.462 4.640 0.003 0.000 0.197 1182 D C 1.755 178.063 176.300 0.013 0.000 0.987 1182 D CA 1.159 55.163 54.000 0.007 0.000 0.829 1182 D CB -0.062 40.741 40.800 0.005 0.000 0.961 1182 D HN 0.196 nan 8.370 nan 0.000 0.460 1183 D N -0.324 120.082 120.400 0.010 0.000 2.144 1183 D HA -0.099 4.543 4.640 0.003 0.000 0.200 1183 D C 2.030 178.346 176.300 0.026 0.000 0.978 1183 D CA 0.270 54.280 54.000 0.015 0.000 0.833 1183 D CB -0.244 40.561 40.800 0.009 0.000 0.961 1183 D HN 0.128 nan 8.370 nan 0.000 0.470 1184 L N 0.865 122.103 121.223 0.025 0.000 2.056 1184 L HA -0.135 4.207 4.340 0.003 0.000 0.207 1184 L C 2.019 178.932 176.870 0.071 0.000 1.078 1184 L CA 1.662 56.533 54.840 0.051 0.000 0.749 1184 L CB -0.504 41.573 42.059 0.030 0.000 0.901 1184 L HN -0.026 nan 8.230 nan 0.000 0.433 1185 Q N -0.880 118.950 119.800 0.050 0.000 2.050 1185 Q HA -0.291 4.051 4.340 0.003 0.000 0.202 1185 Q C 2.249 178.273 176.000 0.041 0.000 0.980 1185 Q CA 1.993 57.824 55.803 0.046 0.000 0.840 1185 Q CB -0.260 28.495 28.738 0.029 0.000 0.898 1185 Q HN 0.675 nan 8.270 nan 0.000 0.424 1186 Q N 0.174 119.996 119.800 0.035 0.000 2.096 1186 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 1186 Q C 2.045 178.071 176.000 0.043 0.000 0.982 1186 Q CA 1.639 57.463 55.803 0.034 0.000 0.850 1186 Q CB 0.069 28.824 28.738 0.029 0.000 0.901 1186 Q HN 0.207 nan 8.270 nan 0.000 0.422 1187 S N 0.466 116.196 115.700 0.050 0.000 2.356 1187 S HA -0.128 4.344 4.470 0.003 0.000 0.223 1187 S C 1.844 176.479 174.600 0.059 0.000 1.032 1187 S CA 1.283 59.517 58.200 0.057 0.000 1.005 1187 S CB -0.239 63.002 63.200 0.069 0.000 0.867 1187 S HN 0.387 nan 8.310 nan 0.000 0.449 1188 I N 1.495 122.104 120.570 0.066 0.000 2.226 1188 I HA -0.189 3.983 4.170 0.003 0.000 0.245 1188 I C 2.175 178.314 176.117 0.037 0.000 1.100 1188 I CA 1.250 62.579 61.300 0.048 0.000 1.374 1188 I CB -0.401 37.629 38.000 0.051 0.000 1.057 1188 I HN 0.318 nan 8.210 nan 0.000 0.413 1189 E N 0.606 120.828 120.200 0.037 0.000 2.472 1189 E HA -0.182 4.169 4.350 0.003 0.000 0.200 1189 E C 1.677 178.316 176.600 0.065 0.000 1.046 1189 E CA 0.445 56.869 56.400 0.039 0.000 0.871 1189 E CB -0.053 29.665 29.700 0.029 0.000 0.806 1189 E HN 0.521 nan 8.360 nan 0.000 0.533 1190 E N 1.009 121.247 120.200 0.063 0.000 2.338 1190 E HA -0.137 4.214 4.350 0.003 0.000 0.197 1190 E C 0.504 177.158 176.600 0.091 0.000 1.007 1190 E CA 0.377 56.820 56.400 0.071 0.000 0.849 1190 E CB 0.052 29.787 29.700 0.057 0.000 0.774 1190 E HN 0.084 nan 8.360 nan 0.000 0.506 1191 D N 1.323 121.783 120.400 0.099 0.000 2.688 1191 D HA -0.033 4.609 4.640 0.003 0.000 0.228 1191 D C 0.674 177.099 176.300 0.209 0.000 1.116 1191 D CA 0.206 54.294 54.000 0.146 0.000 1.023 1191 D CB -0.012 40.860 40.800 0.119 0.000 1.100 1191 D HN 0.028 nan 8.370 nan 0.000 0.487 1192 E N 0.597 120.918 120.200 0.201 0.000 2.268 1192 E HA -0.132 4.219 4.350 0.003 0.000 0.195 1192 E C 0.723 177.523 176.600 0.332 0.000 0.995 1192 E CA 0.549 57.124 56.400 0.292 0.000 0.836 1192 E CB 0.387 30.202 29.700 0.191 0.000 0.763 1192 E HN 0.531 nan 8.360 nan 0.000 0.491 1193 D N -0.427 120.078 120.400 0.175 0.000 2.218 1193 D HA -0.128 4.514 4.640 0.003 0.000 0.204 1193 D C 1.247 177.518 176.300 -0.048 0.000 0.976 1193 D CA 1.250 55.246 54.000 -0.007 0.000 0.853 1193 D CB 0.047 40.771 40.800 -0.127 0.000 0.939 1193 D HN 0.408 nan 8.370 nan 0.000 0.481 1194 H N -1.333 117.882 119.070 0.241 0.000 2.800 1194 H HA 0.224 4.782 4.556 0.003 0.000 0.257 1194 H C 0.235 175.626 175.328 0.105 0.000 0.967 1194 H CA -0.031 56.135 56.048 0.196 0.000 1.192 1194 H CB 0.814 30.623 29.762 0.077 0.000 1.441 1194 H HN -0.176 nan 8.280 nan 0.000 0.461 1195 V N 2.250 122.256 119.914 0.154 0.000 2.394 1195 V HA 0.088 4.210 4.120 0.003 0.000 0.282 1195 V C 0.893 176.689 176.094 -0.496 0.000 1.031 1195 V CA -0.124 62.096 62.300 -0.132 0.000 0.881 1195 V CB 1.949 33.758 31.823 -0.023 0.000 0.982 1195 V HN 0.404 nan 8.190 nan 0.000 0.451 1196 Q N 3.504 122.760 119.800 -0.905 0.000 2.259 1196 Q HA 0.113 4.455 4.340 0.003 0.000 0.201 1196 Q C 0.657 176.341 176.000 -0.527 0.000 0.938 1196 Q CA 1.015 56.042 55.803 -1.293 0.000 0.872 1196 Q CB 0.718 28.587 28.738 -1.447 0.000 0.971 1196 Q HN 0.918 nan 8.270 nan 0.000 0.494 1197 S N -1.051 114.454 115.700 -0.325 0.000 2.615 1197 S HA 0.481 4.953 4.470 0.003 0.000 0.268 1197 S C -0.718 173.819 174.600 -0.105 0.000 1.146 1197 S CA -0.348 57.753 58.200 -0.164 0.000 0.818 1197 S CB 1.507 64.625 63.200 -0.136 0.000 1.111 1197 S HN 0.251 nan 8.310 nan 0.000 0.465 1198 T N -1.094 113.426 114.554 -0.056 0.000 2.906 1198 T HA 0.836 5.188 4.350 0.003 0.000 0.295 1198 T C -1.799 172.891 174.700 -0.016 0.000 1.061 1198 T CA -0.559 61.525 62.100 -0.027 0.000 1.000 1198 T CB 1.925 70.793 68.868 -0.001 0.000 1.103 1198 T HN 0.654 nan 8.240 nan 0.000 0.486 1199 D N 0.671 121.068 120.400 -0.005 0.000 2.661 1199 D HA 0.364 5.006 4.640 0.003 0.000 0.228 1199 D C -0.694 175.611 176.300 0.009 0.000 1.210 1199 D CA -0.543 53.456 54.000 -0.001 0.000 0.826 1199 D CB 2.538 43.335 40.800 -0.005 0.000 1.542 1199 D HN 0.593 nan 8.370 nan 0.000 0.447 1200 I N 1.983 122.559 120.570 0.009 0.000 2.322 1200 I HA 0.151 4.323 4.170 0.003 0.000 0.292 1200 I C 1.417 177.540 176.117 0.010 0.000 1.060 1200 I CA -0.092 61.215 61.300 0.012 0.000 1.309 1200 I CB 1.419 39.424 38.000 0.008 0.000 1.415 1200 I HN 0.466 nan 8.210 nan 0.000 0.492 1201 A N 5.665 128.493 122.820 0.012 0.000 1.929 1201 A HA 0.470 4.792 4.320 0.003 0.000 0.216 1201 A C 1.012 178.601 177.584 0.008 0.000 1.176 1201 A CA 1.235 53.278 52.037 0.010 0.000 0.628 1201 A CB 0.057 19.064 19.000 0.012 0.000 0.816 1201 A HN 0.793 nan 8.150 nan 0.000 0.444 1202 A N -1.470 121.355 122.820 0.008 0.000 2.583 1202 A HA 0.626 4.948 4.320 0.003 0.000 0.292 1202 A C -0.825 176.761 177.584 0.004 0.000 1.045 1202 A CA -0.044 51.996 52.037 0.005 0.000 0.672 1202 A CB 0.360 19.362 19.000 0.004 0.000 1.283 1202 A HN 1.039 nan 8.150 nan 0.000 0.419 1203 M N 0.113 119.713 119.600 -0.000 0.000 2.413 1203 M HA 0.774 5.256 4.480 0.003 0.000 0.287 1203 M C -1.863 174.433 176.300 -0.006 0.000 1.186 1203 M CA -0.691 54.606 55.300 -0.004 0.000 0.927 1203 M CB 2.248 34.844 32.600 -0.006 0.000 1.715 1203 M HN 0.531 nan 8.290 nan 0.000 0.478 1204 Q N 1.672 121.467 119.800 -0.009 0.000 2.421 1204 Q HA 0.497 4.839 4.340 0.003 0.000 0.280 1204 Q C -1.637 174.356 176.000 -0.013 0.000 1.085 1204 Q CA -0.832 54.965 55.803 -0.009 0.000 0.807 1204 Q CB 3.447 32.180 28.738 -0.008 0.000 1.405 1204 Q HN 0.864 nan 8.270 nan 0.000 0.419 1205 K N 1.339 121.732 120.400 -0.012 0.000 2.355 1205 K HA 0.348 4.670 4.320 0.003 0.000 0.270 1205 K C -0.449 176.142 176.600 -0.014 0.000 1.003 1205 K CA -0.062 56.216 56.287 -0.014 0.000 0.957 1205 K CB 0.518 33.011 32.500 -0.012 0.000 0.939 1205 K HN 0.468 nan 8.250 nan 0.000 0.482 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 54.831 54.840 -0.016 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