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 2xqw_1_C DATA FIRST_RESID 1109 DATA SEQUENCE cGPPPPIDNG GITSFPLSVY APASSVEYQc ANLYQLEGNK RITcRNGQWS DATA SEQUENCE EPPKcLHPcV ISREIMENYN IALRWTAKQK LYSRTGESVE FVcKRGYRLS DATA SEQUENCE SRSHTLRTTc WDGKLEYPTc AKR 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 1109 c HA 0.000 nan 4.570 nan 0.000 0.325 1109 c C 0.000 174.175 174.090 0.142 0.000 1.270 1109 c CA 0.000 56.229 56.329 -0.166 0.000 1.963 1109 c CB 0.000 42.100 42.510 -0.683 0.000 2.134 1110 G N 2.476 111.431 108.800 0.259 0.000 2.783 1110 G HA2 0.646 4.605 3.960 -0.002 0.000 0.182 1110 G HA3 0.646 4.605 3.960 -0.002 0.000 0.182 1110 G C -2.788 172.479 174.900 0.612 0.000 1.516 1110 G CA -0.502 44.800 45.100 0.338 0.000 1.079 1110 G HN 0.500 nan 8.290 nan 0.000 0.573 1111 P HA 0.302 nan 4.420 nan 0.000 0.275 1111 P C -2.404 175.008 177.300 0.187 0.000 1.228 1111 P CA -1.070 62.255 63.100 0.375 0.000 0.786 1111 P CB 0.606 32.421 31.700 0.192 0.000 0.927 1112 P HA 0.186 nan 4.420 nan 0.000 0.269 1112 P C -2.300 174.833 177.300 -0.278 0.000 1.215 1112 P CA -0.904 61.757 63.100 -0.732 0.000 0.780 1112 P CB -1.093 30.088 31.700 -0.866 0.000 0.898 1113 P HA 0.245 nan 4.420 nan 0.000 0.274 1113 P C -2.406 174.911 177.300 0.027 0.000 1.237 1113 P CA -1.371 61.700 63.100 -0.049 0.000 0.793 1113 P CB -0.900 30.772 31.700 -0.047 0.000 0.977 1114 P HA 0.347 nan 4.420 nan 0.000 0.286 1114 P C -0.733 176.574 177.300 0.012 0.000 1.261 1114 P CA -0.320 62.805 63.100 0.043 0.000 0.821 1114 P CB 0.791 32.499 31.700 0.014 0.000 1.013 1115 I N -1.570 119.013 120.570 0.021 0.000 2.646 1115 I HA 0.511 4.680 4.170 -0.002 0.000 0.299 1115 I C -0.663 175.429 176.117 -0.041 0.000 1.036 1115 I CA -1.153 60.114 61.300 -0.054 0.000 1.074 1115 I CB 1.835 39.738 38.000 -0.162 0.000 1.258 1115 I HN -0.029 nan 8.210 nan 0.000 0.430 1116 D N 4.704 125.078 120.400 -0.044 0.000 2.455 1116 D HA 0.065 4.704 4.640 -0.002 0.000 0.241 1116 D C 0.336 176.546 176.300 -0.150 0.000 1.138 1116 D CA 0.752 54.718 54.000 -0.058 0.000 0.877 1116 D CB 0.232 41.035 40.800 0.006 0.000 1.187 1116 D HN 0.709 nan 8.370 nan 0.000 0.451 1117 N N 0.508 119.066 118.700 -0.236 0.000 2.714 1117 N HA -0.157 4.582 4.740 -0.002 0.000 0.250 1117 N C 0.230 175.541 175.510 -0.332 0.000 1.117 1117 N CA 1.388 54.165 53.050 -0.455 0.000 0.719 1117 N CB -1.064 36.832 38.487 -0.986 0.000 1.081 1117 N HN 0.620 nan 8.380 nan 0.000 0.557 1118 G N -2.276 106.430 108.800 -0.158 0.000 2.649 1118 G HA2 0.783 4.742 3.960 -0.002 0.000 0.290 1118 G HA3 0.783 4.742 3.960 -0.002 0.000 0.290 1118 G C -0.676 174.225 174.900 0.003 0.000 1.426 1118 G CA 0.042 45.105 45.100 -0.061 0.000 0.794 1118 G HN 0.456 nan 8.290 nan 0.000 0.483 1119 G N -1.066 107.760 108.800 0.043 0.000 2.646 1119 G HA2 0.632 4.591 3.960 -0.002 0.000 0.291 1119 G HA3 0.632 4.591 3.960 -0.002 0.000 0.291 1119 G C -0.321 174.515 174.900 -0.105 0.000 1.445 1119 G CA -0.405 44.695 45.100 -0.000 0.000 0.814 1119 G HN 1.321 nan 8.290 nan 0.000 0.495 1120 I N -0.853 119.526 120.570 -0.317 0.000 2.754 1120 I HA 0.362 4.531 4.170 -0.002 0.000 0.285 1120 I C 1.276 177.250 176.117 -0.239 0.000 1.166 1120 I CA 0.084 61.087 61.300 -0.494 0.000 1.417 1120 I CB 1.243 38.881 38.000 -0.604 0.000 1.382 1120 I HN 0.504 nan 8.210 nan 0.000 0.588 1121 T N 0.782 115.215 114.554 -0.201 0.000 3.194 1121 T HA 0.115 4.464 4.350 -0.002 0.000 0.251 1121 T C 0.605 175.255 174.700 -0.084 0.000 1.132 1121 T CA 0.161 62.197 62.100 -0.107 0.000 1.028 1121 T CB -0.819 68.005 68.868 -0.074 0.000 0.976 1121 T HN 0.822 nan 8.240 nan 0.000 0.535 1122 S N -0.583 115.057 115.700 -0.101 0.000 2.599 1122 S HA 0.671 5.140 4.470 -0.002 0.000 0.287 1122 S C -0.267 174.310 174.600 -0.039 0.000 1.105 1122 S CA -1.251 56.917 58.200 -0.053 0.000 0.899 1122 S CB 0.607 63.788 63.200 -0.032 0.000 1.100 1122 S HN 0.447 nan 8.310 nan 0.000 0.482 1123 F N 1.034 120.976 119.950 -0.012 0.000 2.519 1123 F HA 0.569 5.095 4.527 -0.002 0.000 0.375 1123 F C -2.058 173.755 175.800 0.021 0.000 1.084 1123 F CA -1.932 56.065 58.000 -0.005 0.000 1.147 1123 F CB -1.487 37.510 39.000 -0.004 0.000 1.088 1123 F HN 0.708 nan 8.300 nan 0.000 0.555 1124 P HA 0.517 nan 4.420 nan 0.000 0.269 1124 P C -0.775 176.556 177.300 0.051 0.000 1.217 1124 P CA 0.146 63.289 63.100 0.072 0.000 0.783 1124 P CB 1.007 32.728 31.700 0.035 0.000 0.898 1125 L N -2.648 118.605 121.223 0.051 0.000 2.540 1125 L HA 0.612 4.951 4.340 -0.002 0.000 0.256 1125 L C 0.581 177.346 176.870 -0.177 0.000 1.001 1125 L CA -0.370 54.399 54.840 -0.119 0.000 0.843 1125 L CB 1.316 43.237 42.059 -0.230 0.000 1.436 1125 L HN 0.117 nan 8.230 nan 0.000 0.410 1126 S N -0.136 115.479 115.700 -0.142 0.000 2.548 1126 S HA 0.375 4.844 4.470 -0.002 0.000 0.215 1126 S C 0.088 174.641 174.600 -0.079 0.000 0.976 1126 S CA 0.215 58.385 58.200 -0.050 0.000 0.908 1126 S CB -0.066 63.125 63.200 -0.015 0.000 0.781 1126 S HN 0.422 nan 8.310 nan 0.000 0.519 1127 V N 2.226 121.987 119.914 -0.255 0.000 2.443 1127 V HA 0.502 4.621 4.120 -0.002 0.000 0.293 1127 V C -0.646 175.264 176.094 -0.306 0.000 1.021 1127 V CA -0.690 61.503 62.300 -0.178 0.000 0.848 1127 V CB 1.088 32.840 31.823 -0.118 0.000 0.998 1127 V HN 0.275 nan 8.190 nan 0.000 0.424 1128 Y N 2.371 122.704 120.300 0.054 0.000 2.769 1128 Y HA 0.538 5.087 4.550 -0.001 0.000 0.266 1128 Y C 1.883 177.749 175.900 -0.056 0.000 1.091 1128 Y CA 0.293 58.418 58.100 0.042 0.000 1.272 1128 Y CB -0.202 38.353 38.460 0.158 0.000 1.469 1128 Y HN 0.625 nan 8.280 nan 0.000 0.475 1129 A N 3.116 125.962 122.820 0.043 0.000 2.589 1129 A HA 0.183 4.502 4.320 -0.002 0.000 0.265 1129 A C -2.360 175.204 177.584 -0.033 0.000 0.973 1129 A CA 0.111 52.111 52.037 -0.063 0.000 0.902 1129 A CB -1.214 17.745 19.000 -0.068 0.000 0.846 1129 A HN 0.305 nan 8.150 nan 0.000 0.489 1130 P HA 0.812 nan 4.420 nan 0.000 0.344 1130 P C 0.368 177.628 177.300 -0.066 0.000 1.011 1130 P CA 1.035 64.074 63.100 -0.102 0.000 0.801 1130 P CB 1.093 32.733 31.700 -0.099 0.000 1.311 1131 A N -1.924 120.847 122.820 -0.081 0.000 4.284 1131 A HA -0.199 4.120 4.320 -0.002 0.000 0.264 1131 A C 0.825 178.407 177.584 -0.002 0.000 0.856 1131 A CA 1.737 53.754 52.037 -0.033 0.000 1.165 1131 A CB -2.940 16.054 19.000 -0.010 0.000 1.059 1131 A HN 0.433 nan 8.150 nan 0.000 0.803 1132 S N 0.650 116.351 115.700 0.002 0.000 2.562 1132 S HA 0.494 4.963 4.470 -0.002 0.000 0.281 1132 S C 0.414 175.100 174.600 0.143 0.000 1.333 1132 S CA 0.349 58.608 58.200 0.098 0.000 1.052 1132 S CB 1.123 64.457 63.200 0.224 0.000 0.884 1132 S HN 1.735 nan 8.310 nan 0.000 0.506 1133 S N -0.069 115.731 115.700 0.166 0.000 2.532 1133 S HA 0.790 5.259 4.470 -0.002 0.000 0.299 1133 S C -0.537 174.113 174.600 0.082 0.000 1.105 1133 S CA -0.931 57.377 58.200 0.180 0.000 1.018 1133 S CB 0.914 64.181 63.200 0.112 0.000 1.021 1133 S HN 0.862 nan 8.310 nan 0.000 0.483 1134 V N 0.155 120.055 119.914 -0.023 0.000 2.715 1134 V HA 0.997 5.116 4.120 -0.002 0.000 0.310 1134 V C 0.008 175.989 176.094 -0.188 0.000 1.054 1134 V CA -0.647 61.523 62.300 -0.216 0.000 0.928 1134 V CB 1.152 32.652 31.823 -0.537 0.000 1.007 1134 V HN 1.319 nan 8.190 nan 0.000 0.437 1135 E N 2.263 122.336 120.200 -0.211 0.000 2.227 1135 E HA 0.785 5.134 4.350 -0.002 0.000 0.268 1135 E C -1.665 174.785 176.600 -0.250 0.000 0.907 1135 E CA -0.712 55.618 56.400 -0.117 0.000 0.786 1135 E CB 1.781 31.457 29.700 -0.039 0.000 1.191 1135 E HN 0.779 nan 8.360 nan 0.000 0.411 1136 Y N 0.150 120.404 120.300 -0.077 0.000 2.487 1136 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 1136 Y C 0.664 176.534 175.900 -0.051 0.000 1.076 1136 Y CA -0.494 57.560 58.100 -0.076 0.000 1.115 1136 Y CB 2.441 40.851 38.460 -0.083 0.000 1.235 1136 Y HN 0.757 nan 8.280 nan 0.000 0.468 1137 Q N 1.108 120.968 119.800 0.100 0.000 2.423 1137 Q HA 0.702 5.041 4.340 -0.002 0.000 0.278 1137 Q C -1.625 174.399 176.000 0.041 0.000 1.097 1137 Q CA -0.794 55.041 55.803 0.053 0.000 0.809 1137 Q CB 1.924 30.669 28.738 0.013 0.000 1.391 1137 Q HN 0.748 nan 8.270 nan 0.000 0.428 1138 c N 1.454 120.071 118.600 0.027 0.000 2.335 1138 c HA 0.862 5.431 4.570 -0.002 0.000 0.363 1138 c C 0.794 174.871 174.090 -0.021 0.000 1.198 1138 c CA -0.145 56.182 56.329 -0.004 0.000 2.279 1138 c CB 0.904 43.443 42.510 0.049 0.000 2.334 1138 c HN 0.977 nan 8.230 nan 0.000 0.559 1139 A N 1.651 124.406 122.820 -0.108 0.000 2.366 1139 A HA 0.277 4.596 4.320 -0.002 0.000 0.250 1139 A C 0.330 177.972 177.584 0.096 0.000 1.099 1139 A CA -0.056 51.936 52.037 -0.075 0.000 0.794 1139 A CB -0.101 18.749 19.000 -0.250 0.000 1.056 1139 A HN 0.944 nan 8.150 nan 0.000 0.499 1140 N N -0.277 118.462 118.700 0.066 0.000 2.365 1140 N HA 0.114 4.853 4.740 -0.002 0.000 0.265 1140 N C 0.538 176.091 175.510 0.073 0.000 1.288 1140 N CA 1.078 54.154 53.050 0.043 0.000 0.869 1140 N CB -0.514 37.959 38.487 -0.024 0.000 1.071 1140 N HN 0.709 nan 8.380 nan 0.000 0.480 1141 L N 0.028 121.259 121.223 0.012 0.000 4.892 1141 L HA -0.335 4.004 4.340 -0.002 0.000 0.403 1141 L C -0.630 176.160 176.870 -0.132 0.000 0.913 1141 L CA 0.581 55.373 54.840 -0.080 0.000 1.653 1141 L CB -1.843 40.107 42.059 -0.181 0.000 1.780 1141 L HN 0.560 nan 8.230 nan 0.000 0.597 1142 Y N 0.442 120.700 120.300 -0.070 0.000 2.307 1142 Y HA 0.482 5.031 4.550 -0.001 0.000 0.324 1142 Y C 0.971 176.856 175.900 -0.025 0.000 1.238 1142 Y CA 0.080 58.145 58.100 -0.058 0.000 1.280 1142 Y CB 0.587 38.991 38.460 -0.094 0.000 1.248 1142 Y HN -0.048 nan 8.280 nan 0.000 0.508 1143 Q N 2.909 122.791 119.800 0.137 0.000 2.341 1143 Q HA 0.278 4.617 4.340 -0.002 0.000 0.268 1143 Q C -1.178 174.878 176.000 0.094 0.000 1.013 1143 Q CA -0.839 55.017 55.803 0.088 0.000 0.798 1143 Q CB 1.722 30.497 28.738 0.063 0.000 1.253 1143 Q HN 0.779 nan 8.270 nan 0.000 0.457 1144 L N 3.461 124.726 121.223 0.069 0.000 2.462 1144 L HA 0.088 4.427 4.340 -0.002 0.000 0.272 1144 L C 0.149 177.044 176.870 0.041 0.000 1.166 1144 L CA 0.624 55.493 54.840 0.049 0.000 0.880 1144 L CB 0.385 42.468 42.059 0.040 0.000 1.142 1144 L HN 0.545 nan 8.230 nan 0.000 0.473 1145 E N 4.351 124.568 120.200 0.030 0.000 2.191 1145 E HA 0.581 4.930 4.350 -0.002 0.000 0.263 1145 E C -0.254 176.345 176.600 -0.002 0.000 0.881 1145 E CA 0.022 56.437 56.400 0.025 0.000 0.757 1145 E CB 1.369 31.093 29.700 0.038 0.000 1.147 1145 E HN 0.836 nan 8.360 nan 0.000 0.414 1146 G N 1.760 110.561 108.800 0.001 0.000 2.498 1146 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.651 1146 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.651 1146 G C -0.407 174.492 174.900 -0.002 0.000 1.284 1146 G CA -0.477 44.617 45.100 -0.009 0.000 0.950 1146 G HN 0.771 nan 8.290 nan 0.000 0.511 1147 N N 0.058 118.758 118.700 -0.000 0.000 2.452 1147 N HA 0.669 5.408 4.740 -0.002 0.000 0.266 1147 N C 1.657 177.183 175.510 0.026 0.000 1.175 1147 N CA 1.285 54.345 53.050 0.017 0.000 0.945 1147 N CB 0.679 39.181 38.487 0.025 0.000 1.063 1147 N HN 1.987 nan 8.380 nan 0.000 0.472 1148 K N 0.250 120.674 120.400 0.041 0.000 2.160 1148 K HA 0.066 4.385 4.320 -0.002 0.000 0.206 1148 K C 1.496 178.164 176.600 0.114 0.000 1.047 1148 K CA 2.008 58.337 56.287 0.071 0.000 0.930 1148 K CB -0.983 31.551 32.500 0.057 0.000 0.720 1148 K HN 1.239 nan 8.250 nan 0.000 0.450 1149 R N -0.409 120.142 120.500 0.086 0.000 2.346 1149 R HA 0.754 5.093 4.340 -0.002 0.000 0.311 1149 R C 0.076 176.445 176.300 0.115 0.000 0.983 1149 R CA 0.081 56.239 56.100 0.097 0.000 0.880 1149 R CB -0.435 29.906 30.300 0.068 0.000 1.100 1149 R HN 1.035 nan 8.270 nan 0.000 0.453 1150 I N 0.637 121.295 120.570 0.147 0.000 2.648 1150 I HA 0.906 5.075 4.170 -0.002 0.000 0.304 1150 I C 0.703 177.011 176.117 0.319 0.000 1.009 1150 I CA -0.401 61.017 61.300 0.196 0.000 1.114 1150 I CB 1.952 40.049 38.000 0.163 0.000 1.293 1150 I HN 1.095 nan 8.210 nan 0.000 0.449 1151 T N 0.781 115.577 114.554 0.404 0.000 2.906 1151 T HA 0.565 4.914 4.350 -0.002 0.000 0.295 1151 T C -0.572 174.174 174.700 0.078 0.000 1.061 1151 T CA -0.594 61.699 62.100 0.321 0.000 1.000 1151 T CB 0.972 69.914 68.868 0.124 0.000 1.103 1151 T HN 1.634 nan 8.240 nan 0.000 0.486 1152 c N 1.987 120.379 118.600 -0.347 0.000 2.307 1152 c HA 0.947 5.516 4.570 -0.002 0.000 0.340 1152 c C 0.409 174.301 174.090 -0.330 0.000 1.275 1152 c CA 0.235 56.119 56.329 -0.743 0.000 1.811 1152 c CB -1.307 40.604 42.510 -0.998 0.000 2.372 1152 c HN 1.402 nan 8.230 nan 0.000 0.531 1153 R N 3.091 123.427 120.500 -0.274 0.000 2.572 1153 R HA 0.606 4.945 4.340 -0.002 0.000 0.273 1153 R C 0.363 176.588 176.300 -0.125 0.000 1.168 1153 R CA 0.877 56.886 56.100 -0.151 0.000 1.021 1153 R CB -0.385 29.863 30.300 -0.086 0.000 1.249 1153 R HN 2.383 nan 8.270 nan 0.000 0.423 1154 N N -0.843 117.796 118.700 -0.102 0.000 2.948 1154 N HA 0.115 4.854 4.740 -0.002 0.000 0.239 1154 N C 1.878 177.338 175.510 -0.084 0.000 0.954 1154 N CA 2.662 55.667 53.050 -0.075 0.000 0.941 1154 N CB -1.791 36.665 38.487 -0.052 0.000 1.101 1154 N HN 2.711 nan 8.380 nan 0.000 0.579 1155 G N -2.744 105.978 108.800 -0.131 0.000 2.279 1155 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.223 1155 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.223 1155 G C -0.118 174.686 174.900 -0.160 0.000 1.015 1155 G CA 0.764 45.787 45.100 -0.128 0.000 0.621 1155 G HN 1.230 nan 8.290 nan 0.000 0.506 1156 Q N -0.495 119.225 119.800 -0.134 0.000 2.221 1156 Q HA 0.531 4.870 4.340 -0.002 0.000 0.242 1156 Q C -0.548 175.365 176.000 -0.145 0.000 0.940 1156 Q CA -0.493 55.262 55.803 -0.079 0.000 0.896 1156 Q CB 1.194 29.928 28.738 -0.007 0.000 1.226 1156 Q HN 0.437 nan 8.270 nan 0.000 0.463 1157 W N 0.985 122.290 121.300 0.008 0.000 2.376 1157 W HA 0.199 4.858 4.660 -0.002 0.000 0.322 1157 W C 0.561 177.080 176.519 -0.000 0.000 1.160 1157 W CA -0.379 56.966 57.345 -0.000 0.000 1.218 1157 W CB 1.099 30.560 29.460 0.001 0.000 1.205 1157 W HN 0.482 nan 8.180 nan 0.000 0.559 1158 S N 2.060 117.943 115.700 0.305 0.000 2.565 1158 S HA 0.138 4.607 4.470 -0.002 0.000 0.276 1158 S C 0.040 174.729 174.600 0.148 0.000 1.326 1158 S CA -0.958 57.346 58.200 0.174 0.000 1.045 1158 S CB 0.915 64.197 63.200 0.137 0.000 0.918 1158 S HN 0.434 nan 8.310 nan 0.000 0.505 1159 E N 3.069 123.314 120.200 0.075 0.000 2.820 1159 E HA 0.033 4.382 4.350 -0.002 0.000 0.251 1159 E C -1.932 174.648 176.600 -0.035 0.000 0.944 1159 E CA -0.491 55.921 56.400 0.019 0.000 0.955 1159 E CB -0.258 29.444 29.700 0.003 0.000 0.904 1159 E HN 0.510 nan 8.360 nan 0.000 0.513 1160 P HA 0.222 nan 4.420 nan 0.000 0.276 1160 P C -2.337 174.784 177.300 -0.298 0.000 1.252 1160 P CA -1.205 61.705 63.100 -0.317 0.000 0.802 1160 P CB -0.129 31.250 31.700 -0.535 0.000 1.035 1161 P HA 0.236 nan 4.420 nan 0.000 0.277 1161 P C -0.928 176.241 177.300 -0.217 0.000 1.276 1161 P CA -0.286 62.684 63.100 -0.216 0.000 0.788 1161 P CB 0.633 32.234 31.700 -0.164 0.000 1.114 1162 K N -1.485 118.852 120.400 -0.105 0.000 2.443 1162 K HA 0.614 4.933 4.320 -0.002 0.000 0.251 1162 K C -1.536 175.069 176.600 0.007 0.000 0.972 1162 K CA -0.819 55.432 56.287 -0.060 0.000 0.833 1162 K CB 1.020 33.506 32.500 -0.024 0.000 1.317 1162 K HN 0.277 nan 8.250 nan 0.000 0.441 1163 c N 3.076 121.705 118.600 0.047 0.000 2.203 1163 c HA 0.363 4.932 4.570 -0.002 0.000 0.325 1163 c C 0.228 174.477 174.090 0.265 0.000 1.156 1163 c CA -0.976 55.423 56.329 0.117 0.000 1.597 1163 c CB -1.294 41.236 42.510 0.035 0.000 2.148 1163 c HN 0.623 nan 8.230 nan 0.000 0.472 1164 L N 3.961 125.323 121.223 0.232 0.000 2.499 1164 L HA 0.105 4.444 4.340 -0.002 0.000 0.273 1164 L C 0.450 177.497 176.870 0.295 0.000 1.195 1164 L CA 0.298 55.299 54.840 0.268 0.000 0.882 1164 L CB -0.003 42.160 42.059 0.174 0.000 1.133 1164 L HN 0.631 nan 8.230 nan 0.000 0.483 1165 H N 3.564 122.691 119.070 0.096 0.000 2.732 1165 H HA 0.198 4.753 4.556 -0.001 0.000 0.351 1165 H C -1.968 173.219 175.328 -0.235 0.000 1.090 1165 H CA -1.614 54.381 56.048 -0.089 0.000 1.431 1165 H CB 0.283 30.069 29.762 0.040 0.000 1.447 1165 H HN 0.380 nan 8.280 nan 0.000 0.582 1166 P HA 0.145 nan 4.420 nan 0.000 0.279 1166 P C -0.606 176.635 177.300 -0.099 0.000 1.282 1166 P CA -0.455 62.496 63.100 -0.248 0.000 0.788 1166 P CB 1.045 32.528 31.700 -0.361 0.000 1.139 1167 c N -0.211 118.358 118.600 -0.051 0.000 2.417 1167 c HA 0.537 5.106 4.570 -0.002 0.000 0.324 1167 c C 0.244 174.372 174.090 0.063 0.000 1.240 1167 c CA -0.577 55.757 56.329 0.008 0.000 1.632 1167 c CB 1.027 43.519 42.510 -0.029 0.000 2.241 1167 c HN 0.424 nan 8.230 nan 0.000 0.499 1168 V N 5.153 125.133 119.914 0.110 0.000 2.357 1168 V HA 0.651 4.770 4.120 -0.002 0.000 0.284 1168 V C -0.587 175.569 176.094 0.103 0.000 1.018 1168 V CA -0.194 62.179 62.300 0.120 0.000 0.841 1168 V CB 0.766 32.713 31.823 0.206 0.000 0.991 1168 V HN 0.773 nan 8.190 nan 0.000 0.437 1169 I N 7.263 127.871 120.570 0.064 0.000 2.315 1169 I HA 0.515 4.684 4.170 -0.002 0.000 0.291 1169 I C 0.458 176.617 176.117 0.070 0.000 1.006 1169 I CA 0.301 61.693 61.300 0.152 0.000 1.265 1169 I CB 1.769 39.860 38.000 0.152 0.000 1.387 1169 I HN 0.858 nan 8.210 nan 0.000 0.475 1170 S N 5.329 121.081 115.700 0.086 0.000 2.513 1170 S HA 0.483 4.952 4.470 -0.002 0.000 0.299 1170 S C 0.760 175.367 174.600 0.012 0.000 1.087 1170 S CA -0.946 57.266 58.200 0.020 0.000 1.012 1170 S CB 2.064 65.269 63.200 0.008 0.000 1.044 1170 S HN 0.717 nan 8.310 nan 0.000 0.485 1171 R N 1.219 121.718 120.500 -0.002 0.000 2.117 1171 R HA -0.187 4.152 4.340 -0.002 0.000 0.243 1171 R C 2.034 178.315 176.300 -0.031 0.000 1.143 1171 R CA 2.026 58.120 56.100 -0.010 0.000 0.968 1171 R CB -0.401 29.889 30.300 -0.015 0.000 0.863 1171 R HN 0.939 nan 8.270 nan 0.000 0.444 1172 E N 0.164 120.345 120.200 -0.031 0.000 2.070 1172 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 1172 E C 1.716 178.276 176.600 -0.066 0.000 1.004 1172 E CA 1.740 58.115 56.400 -0.041 0.000 0.805 1172 E CB 0.014 29.698 29.700 -0.027 0.000 0.744 1172 E HN 0.356 nan 8.360 nan 0.000 0.451 1173 I N 0.588 121.104 120.570 -0.091 0.000 2.277 1173 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 1173 I C 2.650 178.664 176.117 -0.171 0.000 1.094 1173 I CA 0.989 62.190 61.300 -0.166 0.000 1.393 1173 I CB -1.151 36.667 38.000 -0.302 0.000 1.078 1173 I HN 0.287 nan 8.210 nan 0.000 0.417 1174 M N 0.377 119.873 119.600 -0.173 0.000 2.143 1174 M HA -0.239 4.240 4.480 -0.002 0.000 0.258 1174 M C 2.109 178.381 176.300 -0.047 0.000 1.071 1174 M CA 1.688 56.934 55.300 -0.091 0.000 1.088 1174 M CB -0.520 32.094 32.600 0.022 0.000 1.360 1174 M HN 0.188 nan 8.290 nan 0.000 0.404 1175 E N 0.665 120.822 120.200 -0.071 0.000 2.118 1175 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 1175 E C 1.484 178.000 176.600 -0.139 0.000 0.992 1175 E CA 1.408 57.748 56.400 -0.099 0.000 0.804 1175 E CB -0.721 28.929 29.700 -0.084 0.000 0.741 1175 E HN 0.622 nan 8.360 nan 0.000 0.458 1176 N N -0.350 118.252 118.700 -0.164 0.000 2.289 1176 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 1176 N C 1.090 176.343 175.510 -0.428 0.000 1.016 1176 N CA 0.852 53.719 53.050 -0.306 0.000 0.872 1176 N CB -0.205 38.035 38.487 -0.412 0.000 0.973 1176 N HN 0.245 nan 8.380 nan 0.000 0.433 1177 Y N -0.001 120.177 120.300 -0.203 0.000 2.457 1177 Y HA 0.208 4.757 4.550 -0.002 0.000 0.263 1177 Y C -0.059 175.703 175.900 -0.230 0.000 1.164 1177 Y CA -0.438 57.546 58.100 -0.193 0.000 1.274 1177 Y CB -0.493 37.836 38.460 -0.219 0.000 1.097 1177 Y HN -0.028 nan 8.280 nan 0.000 0.523 1178 N N 0.395 118.972 118.700 -0.205 0.000 2.727 1178 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 1178 N C -0.911 174.417 175.510 -0.302 0.000 1.048 1178 N CA 0.454 53.234 53.050 -0.449 0.000 0.714 1178 N CB -1.274 36.638 38.487 -0.957 0.000 0.959 1178 N HN 0.273 nan 8.380 nan 0.000 0.544 1179 I N -0.425 120.061 120.570 -0.140 0.000 2.846 1179 I HA 0.840 5.009 4.170 -0.002 0.000 0.307 1179 I C -0.530 175.598 176.117 0.018 0.000 1.053 1179 I CA -0.645 60.621 61.300 -0.058 0.000 1.050 1179 I CB 1.962 39.899 38.000 -0.105 0.000 1.239 1179 I HN 0.123 nan 8.210 nan 0.000 0.439 1180 A N 5.191 128.068 122.820 0.095 0.000 2.566 1180 A HA 0.747 5.066 4.320 -0.002 0.000 0.292 1180 A C -1.500 176.165 177.584 0.135 0.000 1.112 1180 A CA -0.679 51.418 52.037 0.100 0.000 0.707 1180 A CB 0.980 19.985 19.000 0.007 0.000 1.302 1180 A HN 0.609 nan 8.150 nan 0.000 0.409 1181 L N 1.259 122.499 121.223 0.028 0.000 2.439 1181 L HA 0.313 4.652 4.340 -0.002 0.000 0.269 1181 L C 1.927 178.677 176.870 -0.200 0.000 1.179 1181 L CA -0.256 54.507 54.840 -0.129 0.000 0.828 1181 L CB 0.637 42.620 42.059 -0.127 0.000 1.106 1181 L HN 1.013 nan 8.230 nan 0.000 0.467 1182 R N 2.086 122.369 120.500 -0.361 0.000 2.075 1182 R HA -0.051 4.288 4.340 -0.002 0.000 0.226 1182 R C -0.179 175.637 176.300 -0.806 0.000 1.114 1182 R CA 0.956 56.650 56.100 -0.677 0.000 0.972 1182 R CB 0.176 29.889 30.300 -0.977 0.000 0.869 1182 R HN 0.596 nan 8.270 nan 0.000 0.437 1183 W N 1.133 122.386 121.300 -0.078 0.000 2.243 1183 W HA 0.294 4.953 4.660 -0.002 0.000 0.331 1183 W C 0.010 176.492 176.519 -0.063 0.000 0.895 1183 W CA -0.733 56.574 57.345 -0.063 0.000 1.580 1183 W CB 1.080 30.499 29.460 -0.069 0.000 1.568 1183 W HN -0.123 nan 8.180 nan 0.000 0.372 1184 T N 1.401 115.995 114.554 0.067 0.000 3.582 1184 T HA -0.035 4.314 4.350 -0.002 0.000 0.261 1184 T C 1.339 176.043 174.700 0.007 0.000 1.195 1184 T CA 0.335 62.437 62.100 0.003 0.000 1.002 1184 T CB -0.608 68.251 68.868 -0.015 0.000 0.973 1184 T HN 0.493 nan 8.240 nan 0.000 0.569 1185 A N 2.028 124.861 122.820 0.023 0.000 2.577 1185 A HA 0.185 4.504 4.320 -0.002 0.000 0.289 1185 A C 0.766 178.331 177.584 -0.030 0.000 1.337 1185 A CA 0.103 52.138 52.037 -0.002 0.000 1.022 1185 A CB -0.916 18.080 19.000 -0.006 0.000 0.960 1185 A HN 0.611 nan 8.150 nan 0.000 0.570 1186 K N 0.117 120.502 120.400 -0.026 0.000 1.394 1186 K HA -0.281 4.038 4.320 -0.002 0.000 0.710 1186 K C 0.916 177.497 176.600 -0.032 0.000 1.860 1186 K CA 1.441 57.707 56.287 -0.035 0.000 1.178 1186 K CB -0.812 31.653 32.500 -0.058 0.000 2.111 1186 K HN 0.920 nan 8.250 nan 0.000 0.526 1187 Q N -2.235 117.549 119.800 -0.027 0.000 5.068 1187 Q HA -0.263 4.076 4.340 -0.002 0.000 0.262 1187 Q C -0.566 175.402 176.000 -0.054 0.000 2.401 1187 Q CA 2.087 57.870 55.803 -0.033 0.000 0.358 1187 Q CB -0.603 28.116 28.738 -0.032 0.000 0.184 1187 Q HN 0.562 nan 8.270 nan 0.000 0.618 1188 K N 0.478 120.821 120.400 -0.096 0.000 2.501 1188 K HA 0.736 5.055 4.320 -0.002 0.000 0.252 1188 K C -1.975 174.473 176.600 -0.252 0.000 0.934 1188 K CA -0.405 55.776 56.287 -0.176 0.000 0.797 1188 K CB 1.711 34.074 32.500 -0.228 0.000 1.270 1188 K HN 0.203 nan 8.250 nan 0.000 0.431 1189 L N 4.794 125.848 121.223 -0.281 0.000 2.464 1189 L HA 0.487 4.826 4.340 -0.002 0.000 0.266 1189 L C -1.626 175.076 176.870 -0.280 0.000 0.965 1189 L CA -0.905 53.779 54.840 -0.260 0.000 0.833 1189 L CB 1.306 43.286 42.059 -0.131 0.000 1.296 1189 L HN 0.701 nan 8.230 nan 0.000 0.405 1190 Y N 2.430 122.713 120.300 -0.029 0.000 2.326 1190 Y HA 0.448 4.997 4.550 -0.001 0.000 0.337 1190 Y C 0.486 176.343 175.900 -0.071 0.000 1.023 1190 Y CA -0.448 57.624 58.100 -0.047 0.000 1.143 1190 Y CB 1.833 40.266 38.460 -0.045 0.000 1.183 1190 Y HN 0.446 nan 8.280 nan 0.000 0.485 1191 S N 4.442 120.176 115.700 0.056 0.000 2.532 1191 S HA 0.628 5.097 4.470 -0.002 0.000 0.299 1191 S C -0.572 173.986 174.600 -0.070 0.000 1.105 1191 S CA -1.025 57.155 58.200 -0.033 0.000 1.018 1191 S CB 0.712 63.859 63.200 -0.089 0.000 1.021 1191 S HN 0.739 nan 8.310 nan 0.000 0.483 1192 R N 1.770 122.218 120.500 -0.087 0.000 2.707 1192 R HA 0.291 4.630 4.340 -0.002 0.000 0.270 1192 R C 0.151 176.370 176.300 -0.135 0.000 1.083 1192 R CA -0.415 55.620 56.100 -0.108 0.000 1.182 1192 R CB 0.068 30.318 30.300 -0.083 0.000 1.084 1192 R HN 0.591 nan 8.270 nan 0.000 0.528 1193 T N 1.092 115.582 114.554 -0.107 0.000 2.908 1193 T HA 0.172 4.521 4.350 -0.002 0.000 0.301 1193 T C 1.268 175.874 174.700 -0.157 0.000 1.019 1193 T CA 1.403 63.443 62.100 -0.099 0.000 1.152 1193 T CB 0.638 69.529 68.868 0.038 0.000 0.966 1193 T HN 0.856 nan 8.240 nan 0.000 0.540 1194 G N 3.434 111.993 108.800 -0.401 0.000 2.279 1194 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.223 1194 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.223 1194 G C -0.041 174.622 174.900 -0.396 0.000 1.015 1194 G CA -0.338 44.501 45.100 -0.435 0.000 0.621 1194 G HN 0.680 nan 8.290 nan 0.000 0.506 1195 E N 1.553 121.571 120.200 -0.303 0.000 2.331 1195 E HA 0.497 4.846 4.350 -0.002 0.000 0.272 1195 E C 0.528 176.966 176.600 -0.269 0.000 1.036 1195 E CA 0.296 56.561 56.400 -0.226 0.000 0.864 1195 E CB 1.268 30.874 29.700 -0.156 0.000 1.035 1195 E HN 0.527 nan 8.360 nan 0.000 0.408 1196 S N 1.053 116.632 115.700 -0.201 0.000 2.654 1196 S HA 0.560 5.029 4.470 -0.002 0.000 0.283 1196 S C -0.239 174.266 174.600 -0.158 0.000 1.180 1196 S CA -0.854 57.237 58.200 -0.181 0.000 1.021 1196 S CB 1.427 64.555 63.200 -0.120 0.000 1.018 1196 S HN 0.231 nan 8.310 nan 0.000 0.532 1197 V N 1.339 121.146 119.914 -0.178 0.000 2.656 1197 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 1197 V C -0.453 175.443 176.094 -0.330 0.000 1.051 1197 V CA -0.663 61.467 62.300 -0.283 0.000 0.893 1197 V CB 1.747 33.323 31.823 -0.411 0.000 0.999 1197 V HN 1.023 nan 8.190 nan 0.000 0.426 1198 E N 2.888 122.888 120.200 -0.333 0.000 2.129 1198 E HA 0.553 4.902 4.350 -0.002 0.000 0.268 1198 E C -1.507 174.851 176.600 -0.403 0.000 0.900 1198 E CA -0.381 55.880 56.400 -0.230 0.000 0.755 1198 E CB 1.124 30.821 29.700 -0.006 0.000 1.117 1198 E HN 0.497 nan 8.360 nan 0.000 0.410 1199 F N 2.180 122.078 119.950 -0.087 0.000 2.410 1199 F HA 0.469 4.995 4.527 -0.002 0.000 0.324 1199 F C 0.347 176.070 175.800 -0.128 0.000 1.093 1199 F CA -0.747 57.194 58.000 -0.099 0.000 1.028 1199 F CB 1.076 40.037 39.000 -0.065 0.000 1.309 1199 F HN 0.168 nan 8.300 nan 0.000 0.499 1200 V N -2.126 117.838 119.914 0.084 0.000 3.001 1200 V HA 0.547 4.666 4.120 -0.002 0.000 0.314 1200 V C -0.598 175.517 176.094 0.036 0.000 1.099 1200 V CA -1.568 60.737 62.300 0.008 0.000 0.989 1200 V CB 1.003 32.779 31.823 -0.078 0.000 1.040 1200 V HN 0.857 nan 8.190 nan 0.000 0.434 1201 c N 2.282 120.896 118.600 0.024 0.000 2.652 1201 c HA 0.339 4.908 4.570 -0.002 0.000 0.412 1201 c C 0.981 175.082 174.090 0.019 0.000 1.294 1201 c CA -0.331 56.016 56.329 0.029 0.000 2.127 1201 c CB -0.598 41.961 42.510 0.081 0.000 2.691 1201 c HN 0.938 nan 8.230 nan 0.000 0.615 1202 K N 1.269 121.654 120.400 -0.024 0.000 2.219 1202 K HA 0.201 4.520 4.320 -0.002 0.000 0.258 1202 K C 0.483 177.164 176.600 0.135 0.000 1.008 1202 K CA -0.333 55.949 56.287 -0.008 0.000 0.928 1202 K CB 0.414 32.841 32.500 -0.122 0.000 0.983 1202 K HN 0.579 nan 8.250 nan 0.000 0.484 1203 R N 0.554 121.119 120.500 0.108 0.000 2.481 1203 R HA -0.156 4.183 4.340 -0.002 0.000 0.291 1203 R C 0.561 176.988 176.300 0.212 0.000 0.934 1203 R CA 1.566 57.738 56.100 0.120 0.000 1.116 1203 R CB -0.455 29.888 30.300 0.070 0.000 0.895 1203 R HN 0.959 nan 8.270 nan 0.000 0.410 1204 G N 2.733 111.604 108.800 0.118 0.000 2.132 1204 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.234 1204 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.234 1204 G C -0.883 173.912 174.900 -0.176 0.000 0.989 1204 G CA 0.075 45.166 45.100 -0.015 0.000 0.676 1204 G HN 0.592 nan 8.290 nan 0.000 0.522 1205 Y N -0.869 119.427 120.300 -0.007 0.000 2.512 1205 Y HA 0.819 5.368 4.550 -0.001 0.000 0.348 1205 Y C 0.492 176.390 175.900 -0.003 0.000 0.990 1205 Y CA -0.036 58.061 58.100 -0.005 0.000 1.033 1205 Y CB 1.626 40.083 38.460 -0.004 0.000 1.259 1205 Y HN 0.581 nan 8.280 nan 0.000 0.461 1206 R N 1.355 121.935 120.500 0.133 0.000 2.854 1206 R HA 0.562 4.901 4.340 -0.002 0.000 0.271 1206 R C 0.426 176.776 176.300 0.084 0.000 0.996 1206 R CA -0.593 55.554 56.100 0.079 0.000 0.961 1206 R CB 0.566 30.887 30.300 0.035 0.000 1.182 1206 R HN 1.022 nan 8.270 nan 0.000 0.479 1207 L N 0.605 121.863 121.223 0.057 0.000 2.137 1207 L HA -0.159 4.180 4.340 -0.002 0.000 0.213 1207 L C 0.671 177.573 176.870 0.053 0.000 1.085 1207 L CA 2.649 57.517 54.840 0.046 0.000 0.760 1207 L CB -0.044 42.034 42.059 0.033 0.000 0.893 1207 L HN 1.175 nan 8.230 nan 0.000 0.434 1208 S N -2.928 112.805 115.700 0.055 0.000 3.099 1208 S HA -0.174 4.295 4.470 -0.002 0.000 0.855 1208 S C 0.856 175.489 174.600 0.055 0.000 1.015 1208 S CA 0.202 58.435 58.200 0.056 0.000 1.280 1208 S CB -0.798 62.444 63.200 0.068 0.000 0.907 1208 S HN 0.373 nan 8.310 nan 0.000 0.246 1209 S N 3.614 119.344 115.700 0.049 0.000 2.353 1209 S HA -0.099 4.370 4.470 -0.002 0.000 0.222 1209 S C 2.369 177.006 174.600 0.062 0.000 1.035 1209 S CA 1.903 60.132 58.200 0.048 0.000 1.025 1209 S CB -0.634 62.587 63.200 0.036 0.000 0.902 1209 S HN 1.439 nan 8.310 nan 0.000 0.440 1210 R N 0.976 121.516 120.500 0.067 0.000 2.328 1210 R HA 0.363 4.702 4.340 -0.002 0.000 0.200 1210 R C 0.747 177.129 176.300 0.137 0.000 0.983 1210 R CA 0.390 56.538 56.100 0.081 0.000 1.062 1210 R CB -0.642 29.699 30.300 0.068 0.000 0.956 1210 R HN 0.260 nan 8.270 nan 0.000 0.479 1211 S N -0.491 115.290 115.700 0.134 0.000 2.472 1211 S HA 0.395 4.864 4.470 -0.002 0.000 0.303 1211 S C 0.349 175.042 174.600 0.154 0.000 1.099 1211 S CA -0.464 57.830 58.200 0.157 0.000 1.077 1211 S CB 1.193 64.421 63.200 0.046 0.000 1.031 1211 S HN 0.811 nan 8.310 nan 0.000 0.487 1212 H N 0.286 119.369 119.070 0.022 0.000 2.604 1212 H HA 0.348 4.903 4.556 -0.002 0.000 0.273 1212 H C 0.507 175.852 175.328 0.029 0.000 0.971 1212 H CA 0.223 56.286 56.048 0.025 0.000 1.249 1212 H CB 0.308 30.085 29.762 0.025 0.000 1.449 1212 H HN 0.524 nan 8.280 nan 0.000 0.512 1213 T N -1.765 112.626 114.554 -0.272 0.000 2.853 1213 T HA 0.344 4.693 4.350 -0.002 0.000 0.311 1213 T C 0.050 174.677 174.700 -0.122 0.000 1.307 1213 T CA -0.920 61.095 62.100 -0.140 0.000 1.019 1213 T CB 1.852 70.659 68.868 -0.101 0.000 1.264 1213 T HN 0.150 nan 8.240 nan 0.000 0.497 1214 L N -0.168 121.042 121.223 -0.022 0.000 2.607 1214 L HA 0.354 4.693 4.340 -0.002 0.000 0.228 1214 L C 1.196 178.158 176.870 0.153 0.000 1.123 1214 L CA -0.019 54.855 54.840 0.056 0.000 0.890 1214 L CB 0.133 42.230 42.059 0.063 0.000 1.103 1214 L HN 0.512 nan 8.230 nan 0.000 0.468 1215 R N 0.827 121.365 120.500 0.064 0.000 2.393 1215 R HA 0.423 4.762 4.340 -0.002 0.000 0.315 1215 R C -0.964 175.350 176.300 0.024 0.000 0.952 1215 R CA -0.121 56.012 56.100 0.056 0.000 0.842 1215 R CB 1.293 31.609 30.300 0.026 0.000 1.163 1215 R HN -0.010 nan 8.270 nan 0.000 0.450 1216 T N -0.108 114.467 114.554 0.035 0.000 2.901 1216 T HA 0.490 4.839 4.350 -0.002 0.000 0.293 1216 T C -0.414 174.233 174.700 -0.088 0.000 1.084 1216 T CA -0.738 61.355 62.100 -0.011 0.000 1.008 1216 T CB 1.991 70.846 68.868 -0.022 0.000 1.170 1216 T HN 0.348 nan 8.240 nan 0.000 0.509 1217 T N 0.872 115.340 114.554 -0.143 0.000 2.855 1217 T HA 0.491 4.840 4.350 -0.002 0.000 0.281 1217 T C -0.215 174.156 174.700 -0.550 0.000 1.007 1217 T CA -0.597 61.275 62.100 -0.380 0.000 1.009 1217 T CB 1.120 69.697 68.868 -0.486 0.000 0.983 1217 T HN 1.011 nan 8.240 nan 0.000 0.455 1218 c N 4.264 122.504 118.600 -0.599 0.000 2.435 1218 c HA 0.652 5.221 4.570 -0.002 0.000 0.375 1218 c C -1.030 172.678 174.090 -0.636 0.000 1.281 1218 c CA -0.895 55.160 56.329 -0.456 0.000 1.963 1218 c CB -1.253 41.090 42.510 -0.278 0.000 2.490 1218 c HN 0.926 nan 8.230 nan 0.000 0.557 1219 W N 5.734 127.020 121.300 -0.023 0.000 2.543 1219 W HA 0.349 5.008 4.660 -0.002 0.000 0.318 1219 W C 0.203 176.719 176.519 -0.006 0.000 1.002 1219 W CA -0.544 56.794 57.345 -0.012 0.000 1.302 1219 W CB 0.645 30.098 29.460 -0.012 0.000 1.299 1219 W HN 0.886 nan 8.180 nan 0.000 0.424 1220 D N 2.542 123.076 120.400 0.223 0.000 2.686 1220 D HA -0.202 4.437 4.640 -0.002 0.000 0.235 1220 D C 1.128 177.491 176.300 0.104 0.000 1.160 1220 D CA 2.467 56.568 54.000 0.168 0.000 0.645 1220 D CB -0.920 39.966 40.800 0.144 0.000 1.039 1220 D HN 0.931 nan 8.370 nan 0.000 0.423 1221 G N -0.321 108.542 108.800 0.105 0.000 2.157 1221 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 1221 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 1221 G C 0.046 174.981 174.900 0.058 0.000 0.979 1221 G CA 0.466 45.618 45.100 0.087 0.000 0.650 1221 G HN 0.482 nan 8.290 nan 0.000 0.529 1222 K N -0.300 120.139 120.400 0.065 0.000 2.376 1222 K HA 0.734 5.053 4.320 -0.002 0.000 0.257 1222 K C -1.043 175.561 176.600 0.007 0.000 0.939 1222 K CA -0.859 55.463 56.287 0.058 0.000 0.809 1222 K CB 2.505 35.066 32.500 0.101 0.000 1.121 1222 K HN 0.329 nan 8.250 nan 0.000 0.425 1223 L N 1.285 122.458 121.223 -0.083 0.000 2.438 1223 L HA 0.305 4.644 4.340 -0.002 0.000 0.270 1223 L C -0.346 176.330 176.870 -0.323 0.000 0.972 1223 L CA -0.368 54.342 54.840 -0.216 0.000 0.831 1223 L CB 1.934 43.798 42.059 -0.324 0.000 1.273 1223 L HN 0.614 nan 8.230 nan 0.000 0.405 1224 E N 3.537 123.604 120.200 -0.222 0.000 2.324 1224 E HA 0.098 4.447 4.350 -0.002 0.000 0.271 1224 E C -1.481 174.831 176.600 -0.479 0.000 1.028 1224 E CA -0.189 56.072 56.400 -0.232 0.000 0.890 1224 E CB 0.464 30.120 29.700 -0.073 0.000 1.004 1224 E HN 0.600 nan 8.360 nan 0.000 0.431 1225 Y N 5.418 125.456 120.300 -0.438 0.000 2.383 1225 Y HA 0.244 4.793 4.550 -0.002 0.000 0.344 1225 Y C -1.838 173.626 175.900 -0.727 0.000 0.986 1225 Y CA -2.356 55.246 58.100 -0.830 0.000 1.175 1225 Y CB 0.908 38.564 38.460 -1.340 0.000 1.152 1225 Y HN 0.504 nan 8.280 nan 0.000 0.511 1226 P HA 0.042 nan 4.420 nan 0.000 0.269 1226 P C -0.381 176.837 177.300 -0.136 0.000 1.209 1226 P CA -0.012 62.923 63.100 -0.274 0.000 0.776 1226 P CB 0.659 32.209 31.700 -0.249 0.000 0.876 1227 T N 2.345 116.917 114.554 0.029 0.000 2.909 1227 T HA 0.400 4.749 4.350 -0.002 0.000 0.286 1227 T C -0.331 174.415 174.700 0.076 0.000 1.002 1227 T CA -0.018 62.169 62.100 0.146 0.000 1.074 1227 T CB 0.288 69.254 68.868 0.165 0.000 0.984 1227 T HN 0.365 nan 8.240 nan 0.000 0.495 1228 c N 1.735 120.386 118.600 0.084 0.000 2.547 1228 c HA 0.747 5.316 4.570 -0.002 0.000 0.313 1228 c C 1.431 175.656 174.090 0.225 0.000 1.191 1228 c CA -0.611 55.789 56.329 0.119 0.000 1.474 1228 c CB 0.987 43.551 42.510 0.091 0.000 2.081 1228 c HN 1.085 nan 8.230 nan 0.000 0.476 1229 A N 1.960 124.923 122.820 0.237 0.000 1.993 1229 A HA 0.524 4.843 4.320 -0.002 0.000 0.207 1229 A C 0.492 178.150 177.584 0.124 0.000 1.224 1229 A CA 0.764 52.914 52.037 0.188 0.000 0.749 1229 A CB -0.037 19.012 19.000 0.081 0.000 0.884 1229 A HN 1.067 nan 8.150 nan 0.000 0.467 1230 K N -0.154 120.215 120.400 -0.051 0.000 2.848 1230 K HA -0.077 4.242 4.320 -0.002 0.000 1.000 1230 K C -0.705 175.749 176.600 -0.243 0.000 1.338 1230 K CA 0.292 56.291 56.287 -0.480 0.000 1.112 1230 K CB -0.914 31.171 32.500 -0.692 0.000 3.367 1230 K HN 0.700 nan 8.250 nan 0.000 0.114 1231 R N 0.000 120.363 120.500 -0.228 0.000 2.786 1231 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 1231 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 1231 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 1231 R HN 0.000 nan 8.270 nan 0.000 0.535