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 3kxv_1_A DATA FIRST_RESID 1106 DATA SEQUENCE TGKcGPPPPI DNGDITSFPL SVYAPASSVE YQcANLYQLE GNKRITcRNG DATA SEQUENCE QWSEPPKcLH PcVISREIME NYNIALRWTA KQKLYSRTGE SVEFVcKRGY DATA SEQUENCE RLSSRSHTLR TTcWDGKLEY PTcAK 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 1106 T HA 0.000 nan 4.350 nan 0.000 0.228 1106 T C 0.000 174.677 174.700 -0.038 0.000 1.109 1106 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 1106 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 1107 G N 2.373 111.146 108.800 -0.045 0.000 2.171 1107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.238 1107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.238 1107 G C -0.227 174.616 174.900 -0.095 0.000 1.039 1107 G CA 0.142 45.202 45.100 -0.067 0.000 0.759 1107 G HN 0.798 nan 8.290 nan 0.000 0.501 1108 K N -0.843 119.512 120.400 -0.074 0.000 2.219 1108 K HA 0.527 4.848 4.320 0.000 0.000 0.258 1108 K C 0.549 177.079 176.600 -0.117 0.000 1.008 1108 K CA 0.003 56.241 56.287 -0.081 0.000 0.928 1108 K CB 0.796 33.277 32.500 -0.032 0.000 0.983 1108 K HN 0.239 nan 8.250 nan 0.000 0.484 1109 c N 0.821 119.329 118.600 -0.153 0.000 2.562 1109 c HA 0.586 5.156 4.570 0.000 0.000 0.332 1109 c C 1.043 175.194 174.090 0.101 0.000 1.201 1109 c CA -0.835 55.369 56.329 -0.208 0.000 1.803 1109 c CB 1.229 43.228 42.510 -0.852 0.000 2.328 1109 c HN 0.976 nan 8.230 nan 0.000 0.500 1110 G N 1.067 109.982 108.800 0.191 0.000 2.510 1110 G HA2 0.559 4.519 3.960 0.000 0.000 0.280 1110 G HA3 0.559 4.519 3.960 0.000 0.000 0.280 1110 G C -2.888 172.323 174.900 0.519 0.000 1.386 1110 G CA -0.722 44.560 45.100 0.302 0.000 1.047 1110 G HN 0.532 nan 8.290 nan 0.000 0.527 1111 P HA 0.195 nan 4.420 nan 0.000 0.265 1111 P C -2.283 175.063 177.300 0.077 0.000 1.193 1111 P CA -0.650 62.610 63.100 0.266 0.000 0.765 1111 P CB 0.229 31.996 31.700 0.111 0.000 0.823 1112 P HA 0.124 nan 4.420 nan 0.000 0.269 1112 P C -2.272 174.840 177.300 -0.313 0.000 1.209 1112 P CA -1.153 61.490 63.100 -0.762 0.000 0.776 1112 P CB -0.962 30.104 31.700 -1.057 0.000 0.876 1113 P HA 0.256 nan 4.420 nan 0.000 0.276 1113 P C -2.567 174.732 177.300 -0.001 0.000 1.230 1113 P CA -1.454 61.609 63.100 -0.062 0.000 0.776 1113 P CB -0.567 31.111 31.700 -0.037 0.000 0.888 1114 P HA 0.267 nan 4.420 nan 0.000 0.271 1114 P C -0.193 177.090 177.300 -0.029 0.000 1.218 1114 P CA -0.069 63.038 63.100 0.012 0.000 0.780 1114 P CB 0.374 32.064 31.700 -0.016 0.000 0.901 1115 I N -2.217 118.323 120.570 -0.051 0.000 2.740 1115 I HA 0.542 4.712 4.170 0.000 0.000 0.303 1115 I C -0.647 175.401 176.117 -0.116 0.000 1.044 1115 I CA -1.218 59.998 61.300 -0.140 0.000 1.064 1115 I CB 1.899 39.711 38.000 -0.314 0.000 1.249 1115 I HN -0.021 nan 8.210 nan 0.000 0.433 1116 D N 4.206 124.537 120.400 -0.114 0.000 2.455 1116 D HA 0.040 4.680 4.640 0.000 0.000 0.241 1116 D C 0.325 176.489 176.300 -0.226 0.000 1.138 1116 D CA 0.922 54.846 54.000 -0.126 0.000 0.877 1116 D CB 0.216 40.973 40.800 -0.072 0.000 1.187 1116 D HN 0.720 nan 8.370 nan 0.000 0.451 1117 N N 0.669 119.191 118.700 -0.296 0.000 2.741 1117 N HA -0.161 4.579 4.740 0.000 0.000 0.250 1117 N C 0.207 175.488 175.510 -0.383 0.000 1.115 1117 N CA 1.364 54.096 53.050 -0.531 0.000 0.724 1117 N CB -1.076 36.746 38.487 -1.108 0.000 1.090 1117 N HN 0.596 nan 8.380 nan 0.000 0.558 1118 G N -1.307 107.375 108.800 -0.198 0.000 2.684 1118 G HA2 0.613 4.573 3.960 0.000 0.000 0.290 1118 G HA3 0.613 4.573 3.960 0.000 0.000 0.290 1118 G C -1.794 173.113 174.900 0.012 0.000 1.425 1118 G CA -0.340 44.711 45.100 -0.081 0.000 0.822 1118 G HN -0.004 nan 8.290 nan 0.000 0.482 1119 D N -0.578 119.869 120.400 0.080 0.000 2.602 1119 D HA 0.381 5.022 4.640 0.000 0.000 0.236 1119 D C 0.140 176.425 176.300 -0.024 0.000 1.209 1119 D CA -0.284 53.743 54.000 0.045 0.000 0.831 1119 D CB 2.611 43.401 40.800 -0.017 0.000 1.478 1119 D HN 0.634 nan 8.370 nan 0.000 0.438 1120 I N -1.553 118.875 120.570 -0.235 0.000 2.823 1120 I HA 0.307 4.477 4.170 0.000 0.000 0.290 1120 I C 1.386 177.381 176.117 -0.204 0.000 1.091 1120 I CA -0.369 60.666 61.300 -0.442 0.000 1.365 1120 I CB 0.858 38.487 38.000 -0.618 0.000 1.427 1120 I HN 0.304 nan 8.210 nan 0.000 0.583 1121 T N -0.318 114.131 114.554 -0.176 0.000 3.107 1121 T HA 0.213 4.563 4.350 0.000 0.000 0.249 1121 T C 0.576 175.255 174.700 -0.036 0.000 1.096 1121 T CA 0.175 62.229 62.100 -0.077 0.000 1.012 1121 T CB -0.650 68.184 68.868 -0.057 0.000 0.977 1121 T HN 0.821 nan 8.240 nan 0.000 0.527 1122 S N 0.237 115.911 115.700 -0.044 0.000 2.671 1122 S HA 0.717 5.187 4.470 0.000 0.000 0.299 1122 S C -0.965 173.686 174.600 0.085 0.000 1.116 1122 S CA -1.079 57.142 58.200 0.035 0.000 0.912 1122 S CB 1.037 64.261 63.200 0.041 0.000 1.130 1122 S HN 0.143 nan 8.310 nan 0.000 0.501 1123 F N 2.602 122.546 119.950 -0.011 0.000 2.456 1123 F HA 0.501 5.028 4.527 0.000 0.000 0.358 1123 F C -2.371 173.446 175.800 0.028 0.000 1.095 1123 F CA -1.780 56.218 58.000 -0.004 0.000 1.216 1123 F CB 0.214 39.210 39.000 -0.006 0.000 1.125 1123 F HN 0.356 nan 8.300 nan 0.000 0.549 1124 P HA 0.183 nan 4.420 nan 0.000 0.268 1124 P C -0.850 176.305 177.300 -0.242 0.000 1.204 1124 P CA 0.131 63.063 63.100 -0.279 0.000 0.768 1124 P CB 0.538 32.029 31.700 -0.348 0.000 0.842 1125 L N 1.278 122.486 121.223 -0.025 0.000 2.332 1125 L HA 0.346 4.686 4.340 0.000 0.000 0.269 1125 L C 1.654 178.485 176.870 -0.065 0.000 1.016 1125 L CA -0.465 54.272 54.840 -0.172 0.000 0.809 1125 L CB 1.425 43.176 42.059 -0.513 0.000 1.280 1125 L HN 0.358 nan 8.230 nan 0.000 0.447 1126 S N -0.014 115.647 115.700 -0.065 0.000 2.461 1126 S HA 0.041 4.511 4.470 0.000 0.000 0.228 1126 S C 0.269 174.901 174.600 0.053 0.000 1.005 1126 S CA 0.085 58.294 58.200 0.015 0.000 0.942 1126 S CB 0.253 63.456 63.200 0.004 0.000 0.776 1126 S HN 0.373 nan 8.310 nan 0.000 0.514 1127 V N 0.186 120.074 119.914 -0.044 0.000 3.048 1127 V HA 0.637 4.757 4.120 0.000 0.000 0.303 1127 V C -2.371 173.652 176.094 -0.119 0.000 1.214 1127 V CA -1.117 61.202 62.300 0.030 0.000 0.984 1127 V CB 2.103 33.929 31.823 0.005 0.000 1.054 1127 V HN 0.358 nan 8.190 nan 0.000 0.430 1128 Y N 3.488 123.802 120.300 0.023 0.000 2.425 1128 Y HA 0.808 5.358 4.550 0.000 0.000 0.344 1128 Y C 0.551 176.401 175.900 -0.083 0.000 0.969 1128 Y CA -0.071 58.030 58.100 0.003 0.000 1.052 1128 Y CB 2.157 40.642 38.460 0.041 0.000 1.215 1128 Y HN 0.923 nan 8.280 nan 0.000 0.451 1129 A N 4.404 127.266 122.820 0.071 0.000 2.407 1129 A HA 0.505 4.825 4.320 0.000 0.000 0.248 1129 A C -2.554 175.010 177.584 -0.033 0.000 1.082 1129 A CA -1.502 50.539 52.037 0.007 0.000 0.785 1129 A CB -0.318 18.687 19.000 0.009 0.000 1.020 1129 A HN 0.470 nan 8.150 nan 0.000 0.489 1130 P HA 0.198 nan 4.420 nan 0.000 0.264 1130 P C 0.676 177.944 177.300 -0.054 0.000 1.179 1130 P CA 1.940 64.985 63.100 -0.091 0.000 0.763 1130 P CB 0.707 32.367 31.700 -0.067 0.000 0.806 1131 A N 1.299 124.082 122.820 -0.060 0.000 3.737 1131 A HA -0.197 4.123 4.320 0.000 0.000 0.260 1131 A C 0.945 178.544 177.584 0.025 0.000 1.021 1131 A CA 1.145 53.174 52.037 -0.013 0.000 1.356 1131 A CB -2.627 16.373 19.000 -0.000 0.000 1.043 1131 A HN 0.489 nan 8.150 nan 0.000 0.877 1132 S N 0.521 116.240 115.700 0.033 0.000 2.579 1132 S HA 0.538 5.008 4.470 0.000 0.000 0.275 1132 S C 0.467 175.185 174.600 0.197 0.000 1.345 1132 S CA 0.463 58.748 58.200 0.141 0.000 1.031 1132 S CB 1.034 64.394 63.200 0.268 0.000 0.892 1132 S HN 1.933 nan 8.310 nan 0.000 0.529 1133 S N 0.042 115.895 115.700 0.255 0.000 2.588 1133 S HA 0.808 5.278 4.470 0.000 0.000 0.275 1133 S C -0.676 174.021 174.600 0.162 0.000 1.130 1133 S CA -0.823 57.541 58.200 0.273 0.000 0.855 1133 S CB 1.190 64.487 63.200 0.161 0.000 1.116 1133 S HN 0.939 nan 8.310 nan 0.000 0.472 1134 V N -1.340 118.574 119.914 -0.001 0.000 3.141 1134 V HA 0.847 4.967 4.120 0.000 0.000 0.312 1134 V C -1.108 174.869 176.094 -0.195 0.000 1.157 1134 V CA -0.954 61.246 62.300 -0.167 0.000 1.041 1134 V CB 1.548 33.124 31.823 -0.412 0.000 1.071 1134 V HN 1.064 nan 8.190 nan 0.000 0.441 1135 E N 0.090 120.150 120.200 -0.234 0.000 2.343 1135 E HA 0.585 4.935 4.350 0.000 0.000 0.270 1135 E C -1.999 174.426 176.600 -0.291 0.000 0.895 1135 E CA -0.596 55.709 56.400 -0.159 0.000 0.767 1135 E CB 2.762 32.434 29.700 -0.047 0.000 1.248 1135 E HN 0.730 nan 8.360 nan 0.000 0.440 1136 Y N 0.994 121.248 120.300 -0.077 0.000 2.419 1136 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 1136 Y C 0.165 176.034 175.900 -0.051 0.000 1.162 1136 Y CA -0.531 57.522 58.100 -0.079 0.000 1.174 1136 Y CB 1.698 40.105 38.460 -0.089 0.000 1.228 1136 Y HN 0.388 nan 8.280 nan 0.000 0.473 1137 Q N 0.552 120.419 119.800 0.111 0.000 2.397 1137 Q HA 0.709 5.049 4.340 0.000 0.000 0.275 1137 Q C -1.605 174.424 176.000 0.047 0.000 1.090 1137 Q CA -0.887 54.955 55.803 0.064 0.000 0.809 1137 Q CB 1.735 30.489 28.738 0.027 0.000 1.362 1137 Q HN 0.621 nan 8.270 nan 0.000 0.431 1138 c N 1.502 120.120 118.600 0.029 0.000 2.382 1138 c HA 0.832 5.402 4.570 0.000 0.000 0.363 1138 c C 0.865 174.949 174.090 -0.010 0.000 1.213 1138 c CA -0.238 56.086 56.329 -0.008 0.000 2.363 1138 c CB 0.819 43.349 42.510 0.034 0.000 2.397 1138 c HN 0.972 nan 8.230 nan 0.000 0.573 1139 A N 2.944 125.710 122.820 -0.090 0.000 2.507 1139 A HA 0.126 4.446 4.320 0.000 0.000 0.235 1139 A C 1.579 179.227 177.584 0.107 0.000 1.070 1139 A CA 0.282 52.291 52.037 -0.047 0.000 0.768 1139 A CB 0.250 19.133 19.000 -0.194 0.000 1.011 1139 A HN 1.038 nan 8.150 nan 0.000 0.502 1140 N N 1.431 120.180 118.700 0.083 0.000 2.060 1140 N HA -0.215 4.525 4.740 0.000 0.000 0.195 1140 N C 1.059 176.619 175.510 0.083 0.000 1.028 1140 N CA 2.296 55.387 53.050 0.068 0.000 0.861 1140 N CB -0.492 38.013 38.487 0.030 0.000 1.029 1140 N HN 0.645 nan 8.380 nan 0.000 0.428 1141 L N -1.061 120.227 121.223 0.108 0.000 2.591 1141 L HA 0.172 4.513 4.340 0.000 0.000 0.228 1141 L C 0.099 176.944 176.870 -0.042 0.000 1.133 1141 L CA -0.177 54.672 54.840 0.017 0.000 0.880 1141 L CB -0.337 41.694 42.059 -0.047 0.000 1.033 1141 L HN 0.017 nan 8.230 nan 0.000 0.450 1142 Y N 0.293 120.571 120.300 -0.035 0.000 2.299 1142 Y HA 0.304 4.854 4.550 0.000 0.000 0.326 1142 Y C 0.603 176.485 175.900 -0.030 0.000 1.164 1142 Y CA -0.555 57.516 58.100 -0.048 0.000 1.234 1142 Y CB 0.831 39.237 38.460 -0.090 0.000 1.219 1142 Y HN -0.027 nan 8.280 nan 0.000 0.497 1143 Q N 3.251 123.103 119.800 0.087 0.000 2.278 1143 Q HA 0.359 4.700 4.340 0.000 0.000 0.257 1143 Q C -1.456 174.589 176.000 0.075 0.000 0.928 1143 Q CA -0.509 55.333 55.803 0.065 0.000 0.932 1143 Q CB 1.012 29.775 28.738 0.042 0.000 1.221 1143 Q HN 0.782 nan 8.270 nan 0.000 0.434 1144 L N 3.787 125.046 121.223 0.059 0.000 2.369 1144 L HA 0.284 4.624 4.340 0.000 0.000 0.279 1144 L C -0.280 176.615 176.870 0.042 0.000 1.108 1144 L CA 0.114 54.980 54.840 0.043 0.000 0.852 1144 L CB 0.512 42.594 42.059 0.039 0.000 1.169 1144 L HN 0.731 nan 8.230 nan 0.000 0.452 1145 E N 5.132 125.353 120.200 0.035 0.000 2.134 1145 E HA 0.545 4.896 4.350 0.000 0.000 0.278 1145 E C 0.240 176.852 176.600 0.021 0.000 0.959 1145 E CA 0.295 56.718 56.400 0.038 0.000 0.783 1145 E CB 0.961 30.689 29.700 0.047 0.000 1.095 1145 E HN 0.891 nan 8.360 nan 0.000 0.399 1146 G N 4.183 112.998 108.800 0.026 0.000 2.508 1146 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 1146 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 1146 G C -0.571 174.344 174.900 0.024 0.000 1.287 1146 G CA -0.282 44.830 45.100 0.020 0.000 0.916 1146 G HN 0.630 nan 8.290 nan 0.000 0.574 1147 N N 1.390 120.105 118.700 0.024 0.000 2.434 1147 N HA 0.288 5.028 4.740 0.000 0.000 0.272 1147 N C 1.613 177.152 175.510 0.047 0.000 1.040 1147 N CA 0.212 53.284 53.050 0.036 0.000 0.956 1147 N CB 1.248 39.758 38.487 0.038 0.000 1.108 1147 N HN 0.806 nan 8.380 nan 0.000 0.481 1148 K N 2.430 122.866 120.400 0.060 0.000 2.365 1148 K HA -0.044 4.276 4.320 0.000 0.000 0.199 1148 K C 0.595 177.279 176.600 0.140 0.000 1.045 1148 K CA 0.503 56.848 56.287 0.097 0.000 0.962 1148 K CB 0.530 33.078 32.500 0.080 0.000 0.759 1148 K HN 0.345 nan 8.250 nan 0.000 0.469 1149 R N 2.044 122.604 120.500 0.099 0.000 2.346 1149 R HA 0.318 4.659 4.340 0.000 0.000 0.311 1149 R C -0.461 175.910 176.300 0.118 0.000 0.983 1149 R CA -0.698 55.457 56.100 0.091 0.000 0.880 1149 R CB 0.754 31.094 30.300 0.066 0.000 1.100 1149 R HN 0.304 nan 8.270 nan 0.000 0.453 1150 I N 0.131 120.778 120.570 0.129 0.000 2.525 1150 I HA 0.556 4.727 4.170 0.000 0.000 0.301 1150 I C -0.813 175.490 176.117 0.311 0.000 0.992 1150 I CA -0.684 60.733 61.300 0.195 0.000 1.162 1150 I CB 2.402 40.518 38.000 0.193 0.000 1.332 1150 I HN 0.382 nan 8.210 nan 0.000 0.458 1151 T N 4.104 118.863 114.554 0.342 0.000 2.863 1151 T HA 0.273 4.623 4.350 0.000 0.000 0.285 1151 T C -0.799 173.974 174.700 0.122 0.000 1.009 1151 T CA -0.400 61.858 62.100 0.264 0.000 0.989 1151 T CB 1.451 70.390 68.868 0.119 0.000 1.004 1151 T HN 0.827 nan 8.240 nan 0.000 0.455 1152 c N 4.554 123.005 118.600 -0.249 0.000 2.394 1152 c HA 0.709 5.279 4.570 0.000 0.000 0.362 1152 c C 0.026 173.941 174.090 -0.291 0.000 1.268 1152 c CA -0.300 55.641 56.329 -0.646 0.000 1.828 1152 c CB -1.315 40.552 42.510 -1.072 0.000 2.442 1152 c HN 0.845 nan 8.230 nan 0.000 0.549 1153 R N 4.811 125.177 120.500 -0.224 0.000 2.584 1153 R HA 0.318 4.658 4.340 0.000 0.000 0.276 1153 R C -0.328 175.903 176.300 -0.115 0.000 1.046 1153 R CA -0.582 55.440 56.100 -0.130 0.000 0.906 1153 R CB 1.146 31.405 30.300 -0.067 0.000 1.215 1153 R HN 0.866 nan 8.270 nan 0.000 0.449 1154 N N 1.223 119.867 118.700 -0.093 0.000 2.721 1154 N HA -0.212 4.528 4.740 0.000 0.000 0.249 1154 N C 0.597 176.057 175.510 -0.083 0.000 1.072 1154 N CA 1.693 54.700 53.050 -0.071 0.000 0.710 1154 N CB -0.982 37.476 38.487 -0.047 0.000 0.993 1154 N HN 1.121 nan 8.380 nan 0.000 0.547 1155 G N -1.933 106.793 108.800 -0.123 0.000 2.179 1155 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 1155 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 1155 G C -0.284 174.530 174.900 -0.143 0.000 0.977 1155 G CA 0.625 45.651 45.100 -0.123 0.000 0.641 1155 G HN 0.471 nan 8.290 nan 0.000 0.533 1156 Q N -1.223 118.477 119.800 -0.165 0.000 2.372 1156 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 1156 Q C -0.599 175.297 176.000 -0.173 0.000 1.078 1156 Q CA -0.818 54.914 55.803 -0.119 0.000 0.806 1156 Q CB 1.350 30.073 28.738 -0.026 0.000 1.332 1156 Q HN 0.350 nan 8.270 nan 0.000 0.435 1157 W N 1.564 122.850 121.300 -0.024 0.000 2.202 1157 W HA 0.199 4.860 4.660 0.001 0.000 0.332 1157 W C 1.241 177.752 176.519 -0.015 0.000 1.263 1157 W CA -0.035 57.291 57.345 -0.032 0.000 1.223 1157 W CB 0.731 30.165 29.460 -0.042 0.000 1.128 1157 W HN 0.554 nan 8.180 nan 0.000 0.573 1158 S N 0.786 116.647 115.700 0.269 0.000 2.626 1158 S HA 0.107 4.578 4.470 0.000 0.000 0.257 1158 S C -0.122 174.562 174.600 0.141 0.000 1.288 1158 S CA -0.768 57.526 58.200 0.157 0.000 0.980 1158 S CB 0.757 64.033 63.200 0.127 0.000 0.975 1158 S HN 0.475 nan 8.310 nan 0.000 0.577 1159 E N 1.614 121.860 120.200 0.076 0.000 2.290 1159 E HA 0.384 4.734 4.350 0.000 0.000 0.277 1159 E C -2.457 174.141 176.600 -0.004 0.000 1.035 1159 E CA -1.832 54.587 56.400 0.031 0.000 0.873 1159 E CB 0.124 29.832 29.700 0.014 0.000 1.029 1159 E HN 0.384 nan 8.360 nan 0.000 0.419 1160 P HA 0.160 nan 4.420 nan 0.000 0.272 1160 P C -2.453 174.723 177.300 -0.207 0.000 1.240 1160 P CA -1.014 61.949 63.100 -0.229 0.000 0.791 1160 P CB -0.005 31.388 31.700 -0.511 0.000 0.978 1161 P HA 0.202 nan 4.420 nan 0.000 0.277 1161 P C -0.836 176.363 177.300 -0.169 0.000 1.276 1161 P CA -0.184 62.833 63.100 -0.139 0.000 0.788 1161 P CB 0.848 32.496 31.700 -0.087 0.000 1.114 1162 K N -0.254 120.095 120.400 -0.085 0.000 2.221 1162 K HA 0.414 4.734 4.320 0.000 0.000 0.258 1162 K C -1.273 175.311 176.600 -0.027 0.000 0.944 1162 K CA -0.635 55.616 56.287 -0.060 0.000 0.823 1162 K CB 0.941 33.436 32.500 -0.010 0.000 1.113 1162 K HN 0.416 nan 8.250 nan 0.000 0.431 1163 c N 5.614 124.194 118.600 -0.032 0.000 2.225 1163 c HA 0.353 4.924 4.570 0.000 0.000 0.328 1163 c C 0.176 174.329 174.090 0.104 0.000 1.187 1163 c CA -0.989 55.356 56.329 0.027 0.000 1.665 1163 c CB -1.266 41.206 42.510 -0.064 0.000 2.253 1163 c HN 0.662 nan 8.230 nan 0.000 0.497 1164 L N 3.712 125.007 121.223 0.120 0.000 2.380 1164 L HA 0.234 4.574 4.340 0.000 0.000 0.273 1164 L C 0.396 177.285 176.870 0.031 0.000 1.138 1164 L CA -0.108 54.810 54.840 0.130 0.000 0.832 1164 L CB 0.235 42.374 42.059 0.133 0.000 1.124 1164 L HN 0.657 nan 8.230 nan 0.000 0.454 1165 H N 2.797 121.870 119.070 0.005 0.000 2.732 1165 H HA 0.154 4.710 4.556 0.000 0.000 0.351 1165 H C -2.045 173.103 175.328 -0.300 0.000 1.090 1165 H CA -0.990 54.912 56.048 -0.243 0.000 1.431 1165 H CB 0.170 29.905 29.762 -0.045 0.000 1.447 1165 H HN 0.379 nan 8.280 nan 0.000 0.582 1166 P HA 0.092 nan 4.420 nan 0.000 0.276 1166 P C -0.581 176.694 177.300 -0.041 0.000 1.261 1166 P CA -0.428 62.564 63.100 -0.180 0.000 0.800 1166 P CB 0.945 32.525 31.700 -0.199 0.000 1.066 1167 c N 0.368 118.952 118.600 -0.028 0.000 2.376 1167 c HA 0.543 5.113 4.570 0.000 0.000 0.335 1167 c C 0.447 174.519 174.090 -0.031 0.000 1.229 1167 c CA -0.514 55.801 56.329 -0.022 0.000 1.867 1167 c CB 1.136 43.603 42.510 -0.072 0.000 2.319 1167 c HN 0.380 nan 8.230 nan 0.000 0.515 1168 V N 5.349 125.233 119.914 -0.050 0.000 2.513 1168 V HA 0.507 4.628 4.120 0.000 0.000 0.299 1168 V C -0.305 175.716 176.094 -0.122 0.000 1.035 1168 V CA -0.494 61.663 62.300 -0.238 0.000 0.889 1168 V CB 1.085 32.781 31.823 -0.211 0.000 0.988 1168 V HN 0.709 nan 8.190 nan 0.000 0.440 1169 I N 5.147 125.622 120.570 -0.158 0.000 2.710 1169 I HA 0.127 4.297 4.170 0.000 0.000 0.286 1169 I C 0.737 176.867 176.117 0.021 0.000 1.181 1169 I CA 0.879 62.206 61.300 0.045 0.000 1.430 1169 I CB 1.112 39.127 38.000 0.025 0.000 1.367 1169 I HN 0.728 nan 8.210 nan 0.000 0.577 1170 S N 6.571 122.316 115.700 0.075 0.000 2.422 1170 S HA 0.287 4.757 4.470 0.000 0.000 0.308 1170 S C 1.200 175.718 174.600 -0.138 0.000 1.097 1170 S CA -0.707 57.445 58.200 -0.081 0.000 1.099 1170 S CB 0.640 63.734 63.200 -0.177 0.000 0.976 1170 S HN 0.689 nan 8.310 nan 0.000 0.471 1171 R N 3.412 123.850 120.500 -0.103 0.000 2.081 1171 R HA -0.114 4.226 4.340 0.000 0.000 0.235 1171 R C 1.930 178.134 176.300 -0.160 0.000 1.131 1171 R CA 2.053 58.092 56.100 -0.102 0.000 0.960 1171 R CB -0.343 29.916 30.300 -0.067 0.000 0.856 1171 R HN 0.891 nan 8.270 nan 0.000 0.436 1172 E N 0.395 120.490 120.200 -0.175 0.000 2.051 1172 E HA -0.195 4.156 4.350 0.000 0.000 0.192 1172 E C 2.022 178.430 176.600 -0.321 0.000 0.991 1172 E CA 1.509 57.789 56.400 -0.201 0.000 0.799 1172 E CB -0.098 29.502 29.700 -0.167 0.000 0.748 1172 E HN 0.443 nan 8.360 nan 0.000 0.449 1173 I N 0.341 120.635 120.570 -0.461 0.000 2.252 1173 I HA -0.287 3.884 4.170 0.000 0.000 0.245 1173 I C 2.602 178.242 176.117 -0.796 0.000 1.102 1173 I CA 1.015 61.842 61.300 -0.788 0.000 1.385 1173 I CB -0.188 37.164 38.000 -1.080 0.000 1.064 1173 I HN 0.266 nan 8.210 nan 0.000 0.414 1174 M N -0.067 119.196 119.600 -0.562 0.000 2.117 1174 M HA -0.192 4.289 4.480 0.000 0.000 0.262 1174 M C 2.257 178.417 176.300 -0.234 0.000 1.065 1174 M CA 1.619 56.712 55.300 -0.344 0.000 1.114 1174 M CB -0.338 32.175 32.600 -0.146 0.000 1.361 1174 M HN 0.139 nan 8.290 nan 0.000 0.408 1175 E N 0.236 120.309 120.200 -0.212 0.000 2.051 1175 E HA -0.206 4.144 4.350 0.000 0.000 0.192 1175 E C 1.623 178.126 176.600 -0.162 0.000 0.991 1175 E CA 1.366 57.670 56.400 -0.160 0.000 0.799 1175 E CB -0.697 28.926 29.700 -0.127 0.000 0.748 1175 E HN 0.486 nan 8.360 nan 0.000 0.449 1176 N N 0.110 118.689 118.700 -0.200 0.000 2.120 1176 N HA -0.173 4.567 4.740 0.000 0.000 0.188 1176 N C 1.318 176.849 175.510 0.034 0.000 1.024 1176 N CA 1.045 54.019 53.050 -0.127 0.000 0.852 1176 N CB -0.138 38.225 38.487 -0.207 0.000 1.003 1176 N HN 0.103 nan 8.380 nan 0.000 0.424 1177 Y N 0.808 120.980 120.300 -0.213 0.000 2.490 1177 Y HA 0.232 4.783 4.550 0.001 0.000 0.281 1177 Y C 0.418 176.173 175.900 -0.242 0.000 1.174 1177 Y CA -0.108 57.871 58.100 -0.202 0.000 1.295 1177 Y CB -0.730 37.598 38.460 -0.220 0.000 1.062 1177 Y HN 0.091 nan 8.280 nan 0.000 0.522 1178 N N 0.672 119.272 118.700 -0.167 0.000 2.758 1178 N HA -0.200 4.540 4.740 0.000 0.000 0.248 1178 N C -0.320 175.029 175.510 -0.268 0.000 1.076 1178 N CA 1.177 53.979 53.050 -0.413 0.000 0.696 1178 N CB -1.966 35.967 38.487 -0.924 0.000 0.979 1178 N HN 0.524 nan 8.380 nan 0.000 0.550 1179 I N -4.276 116.215 120.570 -0.132 0.000 3.108 1179 I HA 0.963 5.134 4.170 0.000 0.000 0.312 1179 I C -0.170 175.969 176.117 0.037 0.000 1.095 1179 I CA -1.144 60.137 61.300 -0.032 0.000 1.000 1179 I CB 2.483 40.463 38.000 -0.033 0.000 1.229 1179 I HN 0.013 nan 8.210 nan 0.000 0.454 1180 A N 3.099 126.003 122.820 0.140 0.000 2.594 1180 A HA 0.711 5.031 4.320 0.000 0.000 0.291 1180 A C -0.978 176.728 177.584 0.203 0.000 1.105 1180 A CA -0.812 51.315 52.037 0.150 0.000 0.694 1180 A CB 1.438 20.464 19.000 0.044 0.000 1.291 1180 A HN 0.774 nan 8.150 nan 0.000 0.410 1181 L N 1.520 122.794 121.223 0.085 0.000 2.453 1181 L HA 0.200 4.541 4.340 0.000 0.000 0.272 1181 L C 1.987 178.757 176.870 -0.166 0.000 1.182 1181 L CA -0.106 54.663 54.840 -0.118 0.000 0.858 1181 L CB 0.475 42.464 42.059 -0.117 0.000 1.120 1181 L HN 1.035 nan 8.230 nan 0.000 0.474 1182 R N 2.658 122.956 120.500 -0.336 0.000 2.092 1182 R HA -0.089 4.251 4.340 0.000 0.000 0.231 1182 R C -0.313 175.610 176.300 -0.628 0.000 1.119 1182 R CA 1.141 56.881 56.100 -0.600 0.000 0.970 1182 R CB 0.176 29.881 30.300 -0.991 0.000 0.864 1182 R HN 0.583 nan 8.270 nan 0.000 0.440 1183 W N 0.704 121.966 121.300 -0.063 0.000 2.299 1183 W HA 0.251 4.911 4.660 0.000 0.000 0.319 1183 W C 0.794 177.287 176.519 -0.043 0.000 1.008 1183 W CA -0.753 56.564 57.345 -0.047 0.000 1.384 1183 W CB 1.444 30.872 29.460 -0.054 0.000 1.220 1183 W HN -0.002 nan 8.180 nan 0.000 0.402 1184 T N -1.368 113.271 114.554 0.142 0.000 3.072 1184 T HA -0.047 4.304 4.350 0.000 0.000 0.266 1184 T C 1.525 176.276 174.700 0.086 0.000 1.127 1184 T CA 1.116 63.265 62.100 0.081 0.000 1.107 1184 T CB 0.188 69.085 68.868 0.049 0.000 0.910 1184 T HN 0.398 nan 8.240 nan 0.000 0.513 1185 A N 1.042 123.932 122.820 0.116 0.000 2.238 1185 A HA 0.351 4.671 4.320 0.000 0.000 0.210 1185 A C 1.159 178.775 177.584 0.054 0.000 1.179 1185 A CA -0.170 51.911 52.037 0.072 0.000 0.827 1185 A CB 0.062 19.100 19.000 0.063 0.000 0.856 1185 A HN 0.503 nan 8.150 nan 0.000 0.488 1186 K N 1.076 121.529 120.400 0.088 0.000 3.146 1186 K HA 0.187 4.507 4.320 0.000 0.000 0.168 1186 K C -1.049 175.586 176.600 0.059 0.000 1.075 1186 K CA -0.079 56.234 56.287 0.043 0.000 0.843 1186 K CB 0.875 33.357 32.500 -0.030 0.000 1.002 1186 K HN 0.396 nan 8.250 nan 0.000 0.597 1187 Q N 1.821 121.645 119.800 0.040 0.000 2.361 1187 Q HA 0.145 4.485 4.340 0.000 0.000 0.250 1187 Q C -0.464 175.537 176.000 0.001 0.000 1.023 1187 Q CA 0.015 55.829 55.803 0.018 0.000 0.915 1187 Q CB 0.856 29.605 28.738 0.018 0.000 1.238 1187 Q HN 0.089 nan 8.270 nan 0.000 0.451 1188 K N 3.835 124.219 120.400 -0.028 0.000 2.278 1188 K HA 0.097 4.417 4.320 0.000 0.000 0.237 1188 K C 0.910 177.476 176.600 -0.057 0.000 1.229 1188 K CA -0.077 56.191 56.287 -0.033 0.000 1.155 1188 K CB 0.108 32.570 32.500 -0.063 0.000 1.590 1188 K HN 0.546 nan 8.250 nan 0.000 0.290 1189 L N 0.610 121.812 121.223 -0.035 0.000 2.079 1189 L HA -0.159 4.182 4.340 0.000 0.000 0.210 1189 L C 0.274 176.883 176.870 -0.436 0.000 1.081 1189 L CA 1.373 56.108 54.840 -0.175 0.000 0.752 1189 L CB -0.332 41.676 42.059 -0.085 0.000 0.896 1189 L HN 0.390 nan 8.230 nan 0.000 0.433 1190 Y N -0.638 119.649 120.300 -0.021 0.000 2.393 1190 Y HA 0.382 4.932 4.550 0.000 0.000 0.341 1190 Y C 0.267 176.131 175.900 -0.061 0.000 0.988 1190 Y CA -1.177 56.901 58.100 -0.037 0.000 1.078 1190 Y CB 1.697 40.137 38.460 -0.034 0.000 1.203 1190 Y HN -0.137 nan 8.280 nan 0.000 0.453 1191 S N 2.533 118.246 115.700 0.022 0.000 2.536 1191 S HA 0.734 5.204 4.470 0.000 0.000 0.298 1191 S C -0.665 173.894 174.600 -0.069 0.000 1.083 1191 S CA -1.338 56.835 58.200 -0.045 0.000 0.995 1191 S CB 1.754 64.892 63.200 -0.104 0.000 1.058 1191 S HN 0.655 nan 8.310 nan 0.000 0.488 1192 R N 0.727 121.175 120.500 -0.087 0.000 2.582 1192 R HA 0.391 4.732 4.340 0.000 0.000 0.271 1192 R C -0.007 176.205 176.300 -0.147 0.000 1.078 1192 R CA -0.427 55.611 56.100 -0.104 0.000 1.127 1192 R CB 0.253 30.506 30.300 -0.078 0.000 1.038 1192 R HN 0.637 nan 8.270 nan 0.000 0.500 1193 T N 1.413 115.892 114.554 -0.124 0.000 2.905 1193 T HA 0.120 4.471 4.350 0.000 0.000 0.299 1193 T C 1.317 175.887 174.700 -0.217 0.000 1.024 1193 T CA 1.629 63.647 62.100 -0.137 0.000 1.151 1193 T CB 0.534 69.413 68.868 0.019 0.000 0.987 1193 T HN 0.876 nan 8.240 nan 0.000 0.535 1194 G N 2.935 111.414 108.800 -0.536 0.000 2.217 1194 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 1194 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 1194 G C 0.012 174.667 174.900 -0.409 0.000 0.990 1194 G CA 0.275 45.049 45.100 -0.544 0.000 0.627 1194 G HN 0.795 nan 8.290 nan 0.000 0.522 1195 E N 1.208 121.206 120.200 -0.338 0.000 2.266 1195 E HA 0.607 4.957 4.350 0.000 0.000 0.277 1195 E C 0.640 177.091 176.600 -0.249 0.000 1.018 1195 E CA 0.046 56.310 56.400 -0.226 0.000 0.840 1195 E CB 0.844 30.449 29.700 -0.158 0.000 1.082 1195 E HN 0.468 nan 8.360 nan 0.000 0.395 1196 S N 1.986 117.585 115.700 -0.169 0.000 2.608 1196 S HA 0.598 5.068 4.470 0.000 0.000 0.291 1196 S C -0.530 174.001 174.600 -0.116 0.000 1.146 1196 S CA -0.855 57.263 58.200 -0.137 0.000 1.043 1196 S CB 1.690 64.849 63.200 -0.069 0.000 1.037 1196 S HN 0.281 nan 8.310 nan 0.000 0.520 1197 V N 1.698 121.535 119.914 -0.128 0.000 2.656 1197 V HA 0.547 4.668 4.120 0.000 0.000 0.307 1197 V C -0.370 175.576 176.094 -0.247 0.000 1.051 1197 V CA -0.664 61.507 62.300 -0.215 0.000 0.893 1197 V CB 1.588 33.231 31.823 -0.300 0.000 0.999 1197 V HN 1.038 nan 8.190 nan 0.000 0.426 1198 E N 3.006 123.035 120.200 -0.285 0.000 2.158 1198 E HA 0.631 4.981 4.350 0.000 0.000 0.271 1198 E C -1.630 174.715 176.600 -0.425 0.000 0.911 1198 E CA -0.435 55.846 56.400 -0.198 0.000 0.767 1198 E CB 1.228 30.938 29.700 0.016 0.000 1.120 1198 E HN 0.491 nan 8.360 nan 0.000 0.405 1199 F N 2.412 122.341 119.950 -0.036 0.000 2.509 1199 F HA 0.545 5.072 4.527 0.000 0.000 0.334 1199 F C 0.086 175.835 175.800 -0.085 0.000 1.060 1199 F CA -0.794 57.177 58.000 -0.048 0.000 0.997 1199 F CB 1.478 40.489 39.000 0.018 0.000 1.271 1199 F HN 0.240 nan 8.300 nan 0.000 0.488 1200 V N -2.105 117.882 119.914 0.121 0.000 3.040 1200 V HA 0.549 4.669 4.120 0.000 0.000 0.312 1200 V C -0.685 175.445 176.094 0.059 0.000 1.115 1200 V CA -1.523 60.795 62.300 0.031 0.000 0.998 1200 V CB 1.027 32.811 31.823 -0.064 0.000 1.042 1200 V HN 0.860 nan 8.190 nan 0.000 0.433 1201 c N 2.675 121.302 118.600 0.045 0.000 2.653 1201 c HA 0.312 4.882 4.570 0.000 0.000 0.421 1201 c C 1.055 175.175 174.090 0.049 0.000 1.334 1201 c CA -0.332 56.026 56.329 0.049 0.000 1.885 1201 c CB -0.755 41.809 42.510 0.090 0.000 2.645 1201 c HN 0.937 nan 8.230 nan 0.000 0.601 1202 K N 1.132 121.541 120.400 0.014 0.000 2.336 1202 K HA 0.133 4.453 4.320 0.000 0.000 0.262 1202 K C 0.630 177.345 176.600 0.192 0.000 0.992 1202 K CA -0.037 56.278 56.287 0.047 0.000 0.927 1202 K CB 0.327 32.791 32.500 -0.059 0.000 0.956 1202 K HN 0.605 nan 8.250 nan 0.000 0.495 1203 R N 0.719 121.305 120.500 0.143 0.000 2.485 1203 R HA 0.010 4.350 4.340 0.000 0.000 0.304 1203 R C 0.875 177.285 176.300 0.182 0.000 0.934 1203 R CA 1.265 57.441 56.100 0.127 0.000 1.102 1203 R CB -1.326 29.019 30.300 0.074 0.000 0.906 1203 R HN 1.009 nan 8.270 nan 0.000 0.407 1204 G N 2.304 111.154 108.800 0.082 0.000 2.179 1204 G HA2 -0.230 3.731 3.960 0.000 0.000 0.220 1204 G HA3 -0.230 3.731 3.960 0.000 0.000 0.220 1204 G C -0.446 174.277 174.900 -0.295 0.000 0.990 1204 G CA 0.279 45.319 45.100 -0.100 0.000 0.646 1204 G HN 0.703 nan 8.290 nan 0.000 0.517 1205 Y N -0.070 120.227 120.300 -0.004 0.000 2.598 1205 Y HA 0.816 5.367 4.550 0.000 0.000 0.340 1205 Y C 0.576 176.473 175.900 -0.005 0.000 1.038 1205 Y CA -0.372 57.725 58.100 -0.004 0.000 1.100 1205 Y CB 1.816 40.276 38.460 -0.001 0.000 1.281 1205 Y HN 0.629 nan 8.280 nan 0.000 0.488 1206 R N 0.148 120.739 120.500 0.151 0.000 2.774 1206 R HA 0.671 5.012 4.340 0.000 0.000 0.272 1206 R C -1.348 174.994 176.300 0.071 0.000 1.000 1206 R CA -1.152 54.996 56.100 0.080 0.000 0.906 1206 R CB 0.345 30.666 30.300 0.036 0.000 1.227 1206 R HN 0.784 nan 8.270 nan 0.000 0.468 1207 L N 2.765 124.014 121.223 0.044 0.000 2.559 1207 L HA 0.143 4.483 4.340 0.000 0.000 0.282 1207 L C 1.145 178.023 176.870 0.013 0.000 1.232 1207 L CA 0.484 55.340 54.840 0.025 0.000 0.885 1207 L CB 0.621 42.692 42.059 0.020 0.000 1.131 1207 L HN 1.094 nan 8.230 nan 0.000 0.498 1208 S N 1.915 117.611 115.700 -0.006 0.000 2.603 1208 S HA 0.298 4.768 4.470 0.000 0.000 0.268 1208 S C 0.182 174.770 174.600 -0.020 0.000 1.317 1208 S CA -0.748 57.442 58.200 -0.017 0.000 1.012 1208 S CB 1.494 64.668 63.200 -0.043 0.000 0.926 1208 S HN 0.661 nan 8.310 nan 0.000 0.539 1209 S N 0.871 116.560 115.700 -0.018 0.000 2.585 1209 S HA 0.534 5.005 4.470 0.000 0.000 0.273 1209 S C 1.310 175.896 174.600 -0.024 0.000 1.339 1209 S CA 0.105 58.295 58.200 -0.018 0.000 1.028 1209 S CB 0.445 63.636 63.200 -0.014 0.000 0.906 1209 S HN 2.296 nan 8.310 nan 0.000 0.528 1210 R N -1.021 119.466 120.500 -0.021 0.000 3.977 1210 R HA -0.189 4.151 4.340 0.000 0.000 0.428 1210 R C 0.738 177.027 176.300 -0.019 0.000 1.079 1210 R CA 1.647 57.735 56.100 -0.020 0.000 1.269 1210 R CB -3.081 27.207 30.300 -0.020 0.000 1.856 1210 R HN 1.812 nan 8.270 nan 0.000 0.551 1211 S N -0.421 115.265 115.700 -0.023 0.000 2.579 1211 S HA 0.384 4.854 4.470 0.000 0.000 0.275 1211 S C 0.433 175.052 174.600 0.031 0.000 1.345 1211 S CA 0.328 58.520 58.200 -0.013 0.000 1.031 1211 S CB 0.530 63.715 63.200 -0.026 0.000 0.892 1211 S HN 0.957 nan 8.310 nan 0.000 0.529 1212 H N 1.554 120.613 119.070 -0.018 0.000 2.757 1212 H HA 0.291 4.847 4.556 0.001 0.000 0.370 1212 H C 0.893 176.236 175.328 0.024 0.000 1.172 1212 H CA 0.662 56.718 56.048 0.014 0.000 1.426 1212 H CB 0.521 30.301 29.762 0.030 0.000 1.438 1212 H HN 0.839 nan 8.280 nan 0.000 0.612 1213 T N 1.550 116.049 114.554 -0.091 0.000 2.855 1213 T HA -0.011 4.340 4.350 0.000 0.000 0.314 1213 T C 1.754 176.623 174.700 0.282 0.000 1.077 1213 T CA -0.320 61.828 62.100 0.081 0.000 1.095 1213 T CB 0.489 69.354 68.868 -0.005 0.000 0.987 1213 T HN 0.595 nan 8.240 nan 0.000 0.546 1214 L N -0.374 120.960 121.223 0.185 0.000 2.141 1214 L HA 0.060 4.401 4.340 0.000 0.000 0.209 1214 L C 1.995 179.030 176.870 0.276 0.000 1.094 1214 L CA 0.973 55.945 54.840 0.220 0.000 0.763 1214 L CB -0.268 41.875 42.059 0.140 0.000 0.908 1214 L HN 0.624 nan 8.230 nan 0.000 0.437 1215 R N 0.014 120.640 120.500 0.209 0.000 2.265 1215 R HA 0.244 4.584 4.340 0.000 0.000 0.314 1215 R C -0.588 175.851 176.300 0.233 0.000 1.053 1215 R CA 0.152 56.356 56.100 0.174 0.000 0.931 1215 R CB 0.976 31.350 30.300 0.122 0.000 1.024 1215 R HN -0.182 nan 8.270 nan 0.000 0.457 1216 T N 2.008 116.654 114.554 0.153 0.000 2.916 1216 T HA 0.350 4.700 4.350 0.000 0.000 0.305 1216 T C -1.109 173.561 174.700 -0.051 0.000 1.119 1216 T CA -0.447 61.701 62.100 0.080 0.000 1.008 1216 T CB 1.683 70.455 68.868 -0.160 0.000 1.129 1216 T HN 0.539 nan 8.240 nan 0.000 0.480 1217 T N 2.544 117.042 114.554 -0.093 0.000 2.794 1217 T HA 0.358 4.708 4.350 0.000 0.000 0.280 1217 T C 0.140 174.496 174.700 -0.572 0.000 0.987 1217 T CA -0.394 61.502 62.100 -0.340 0.000 0.993 1217 T CB 0.555 69.188 68.868 -0.392 0.000 0.939 1217 T HN 0.859 nan 8.240 nan 0.000 0.449 1218 c N 5.286 123.548 118.600 -0.563 0.000 2.648 1218 c HA 0.403 4.973 4.570 0.000 0.000 0.415 1218 c C -0.675 173.015 174.090 -0.667 0.000 1.366 1218 c CA -0.808 55.246 56.329 -0.457 0.000 1.756 1218 c CB -1.396 40.936 42.510 -0.297 0.000 2.549 1218 c HN 0.913 nan 8.230 nan 0.000 0.597 1219 W N 6.076 127.362 121.300 -0.023 0.000 2.521 1219 W HA 0.345 5.005 4.660 0.001 0.000 0.310 1219 W C 0.218 176.741 176.519 0.007 0.000 1.000 1219 W CA -0.579 56.764 57.345 -0.004 0.000 1.353 1219 W CB 0.519 29.979 29.460 0.000 0.000 1.276 1219 W HN 0.884 nan 8.180 nan 0.000 0.417 1220 D N 2.334 122.870 120.400 0.227 0.000 2.697 1220 D HA -0.204 4.436 4.640 0.000 0.000 0.235 1220 D C 1.178 177.554 176.300 0.127 0.000 1.167 1220 D CA 2.539 56.656 54.000 0.196 0.000 0.656 1220 D CB -0.851 40.077 40.800 0.214 0.000 1.025 1220 D HN 0.872 nan 8.370 nan 0.000 0.419 1221 G N -0.314 108.536 108.800 0.082 0.000 2.234 1221 G HA2 -0.326 3.634 3.960 0.000 0.000 0.235 1221 G HA3 -0.326 3.634 3.960 0.000 0.000 0.235 1221 G C 0.265 175.179 174.900 0.024 0.000 0.997 1221 G CA 0.517 45.637 45.100 0.033 0.000 0.623 1221 G HN 0.730 nan 8.290 nan 0.000 0.514 1222 K N 0.935 121.365 120.400 0.051 0.000 2.265 1222 K HA 0.773 5.093 4.320 0.000 0.000 0.267 1222 K C -0.392 176.212 176.600 0.007 0.000 0.994 1222 K CA -0.735 55.582 56.287 0.050 0.000 0.860 1222 K CB 0.736 33.289 32.500 0.088 0.000 1.099 1222 K HN 0.196 nan 8.250 nan 0.000 0.448 1223 L N 3.287 124.462 121.223 -0.079 0.000 2.322 1223 L HA 0.412 4.752 4.340 0.000 0.000 0.281 1223 L C -0.030 176.692 176.870 -0.247 0.000 1.014 1223 L CA -0.658 54.031 54.840 -0.252 0.000 0.815 1223 L CB 1.824 43.568 42.059 -0.526 0.000 1.247 1223 L HN 0.658 nan 8.230 nan 0.000 0.421 1224 E N 3.108 123.167 120.200 -0.235 0.000 2.089 1224 E HA 0.187 4.537 4.350 0.000 0.000 0.284 1224 E C -1.384 175.029 176.600 -0.311 0.000 1.023 1224 E CA -0.551 55.743 56.400 -0.178 0.000 0.819 1224 E CB 0.658 30.277 29.700 -0.133 0.000 1.076 1224 E HN 0.331 nan 8.360 nan 0.000 0.396 1225 Y N 4.974 125.208 120.300 -0.110 0.000 2.309 1225 Y HA 0.175 4.725 4.550 0.000 0.000 0.327 1225 Y C -1.555 174.291 175.900 -0.090 0.000 1.172 1225 Y CA -1.839 56.164 58.100 -0.161 0.000 1.280 1225 Y CB 0.360 38.764 38.460 -0.094 0.000 1.234 1225 Y HN 0.459 nan 8.280 nan 0.000 0.512 1226 P HA 0.107 nan 4.420 nan 0.000 0.272 1226 P C -0.866 176.404 177.300 -0.050 0.000 1.230 1226 P CA -0.275 62.846 63.100 0.035 0.000 0.788 1226 P CB 1.020 32.758 31.700 0.064 0.000 0.949 1227 T N 1.372 115.840 114.554 -0.144 0.000 2.848 1227 T HA 0.384 4.734 4.350 0.000 0.000 0.285 1227 T C -0.460 174.168 174.700 -0.120 0.000 0.995 1227 T CA -0.200 61.731 62.100 -0.282 0.000 0.970 1227 T CB 0.543 69.077 68.868 -0.556 0.000 0.976 1227 T HN 0.396 nan 8.240 nan 0.000 0.441 1228 c N 2.597 121.154 118.600 -0.070 0.000 2.454 1228 c HA 0.983 5.553 4.570 0.000 0.000 0.336 1228 c C 0.468 174.613 174.090 0.093 0.000 1.189 1228 c CA -0.592 55.748 56.329 0.017 0.000 1.877 1228 c CB 0.713 43.242 42.510 0.032 0.000 2.348 1228 c HN 1.051 nan 8.230 nan 0.000 0.508 1229 A N 2.038 124.971 122.820 0.187 0.000 2.435 1229 A HA 0.754 5.075 4.320 0.000 0.000 0.304 1229 A C -0.618 177.092 177.584 0.209 0.000 1.064 1229 A CA -0.531 51.639 52.037 0.222 0.000 0.727 1229 A CB 1.058 20.104 19.000 0.078 0.000 1.284 1229 A HN 0.843 nan 8.150 nan 0.000 0.415 1230 K N 0.000 120.448 120.400 0.080 0.000 2.780 1230 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1230 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 1230 K CB 0.000 32.287 32.500 -0.355 0.000 1.064 1230 K HN 0.000 nan 8.250 nan 0.000 0.543