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 3km5_1_A DATA FIRST_RESID 1155 DATA SEQUENCE GSADFTETFE SSTHGEAPAE WTTIDADGDG QGWLCLSSGQ LDWLTAHGGS DATA SEQUENCE NVVSSFSWNG MALNPDNYLI SKDVTGATKV KYYYAVNDGF PGDHYAVMIS DATA SEQUENCE KTGTNAGDFT VVFEETPNGI NKGGARFGLS TEANGAKPQS VWIERTVDLP DATA SEQUENCE AGTKYVAFRH YNCSDLNYIL LDDIQFTMG 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 1155 G HA2 0.000 nan 3.960 nan 0.000 0.244 1155 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1155 G C 0.000 174.930 174.900 0.051 0.000 0.946 1155 G CA 0.000 45.126 45.100 0.043 0.000 0.502 1156 S N -1.155 114.570 115.700 0.042 0.000 2.481 1156 S HA 0.221 4.686 4.470 -0.008 0.000 0.231 1156 S C 1.968 176.603 174.600 0.058 0.000 0.996 1156 S CA 1.683 59.909 58.200 0.042 0.000 0.942 1156 S CB 0.153 63.369 63.200 0.026 0.000 0.768 1156 S HN 1.704 nan 8.310 nan 0.000 0.520 1157 A N 0.945 123.808 122.820 0.073 0.000 2.307 1157 A HA 0.296 4.611 4.320 -0.008 0.000 0.218 1157 A C -0.060 177.656 177.584 0.221 0.000 1.228 1157 A CA -0.398 51.701 52.037 0.104 0.000 0.857 1157 A CB -0.320 18.722 19.000 0.069 0.000 0.897 1157 A HN 0.379 nan 8.150 nan 0.000 0.495 1158 D N 0.584 121.094 120.400 0.184 0.000 2.571 1158 D HA 0.324 4.959 4.640 -0.008 0.000 0.231 1158 D C -0.173 176.312 176.300 0.308 0.000 1.133 1158 D CA 1.259 55.380 54.000 0.201 0.000 0.862 1158 D CB 0.040 40.904 40.800 0.108 0.000 1.179 1158 D HN 0.467 nan 8.370 nan 0.000 0.474 1159 F N -1.789 118.237 119.950 0.126 0.000 2.713 1159 F HA 0.611 5.132 4.527 -0.009 0.000 0.311 1159 F C -1.097 174.817 175.800 0.190 0.000 1.141 1159 F CA -0.936 57.137 58.000 0.122 0.000 0.939 1159 F CB 1.285 40.335 39.000 0.083 0.000 1.325 1159 F HN 0.035 nan 8.300 nan 0.000 0.453 1160 T N 1.012 115.660 114.554 0.156 0.000 2.876 1160 T HA 0.410 4.755 4.350 -0.008 0.000 0.289 1160 T C -1.401 173.410 174.700 0.185 0.000 1.014 1160 T CA -0.500 61.633 62.100 0.055 0.000 0.986 1160 T CB 1.688 70.586 68.868 0.050 0.000 1.021 1160 T HN 0.741 nan 8.240 nan 0.000 0.458 1161 E N 1.587 121.866 120.200 0.132 0.000 2.130 1161 E HA 0.331 4.676 4.350 -0.008 0.000 0.284 1161 E C 1.009 177.438 176.600 -0.286 0.000 1.018 1161 E CA -0.398 55.998 56.400 -0.007 0.000 0.817 1161 E CB 0.609 30.369 29.700 0.100 0.000 1.078 1161 E HN 0.717 nan 8.360 nan 0.000 0.396 1162 T N 1.748 116.156 114.554 -0.243 0.000 3.022 1162 T HA 0.096 4.441 4.350 -0.008 0.000 0.250 1162 T C 0.561 175.209 174.700 -0.087 0.000 1.060 1162 T CA 0.145 62.164 62.100 -0.135 0.000 1.013 1162 T CB -0.389 68.463 68.868 -0.028 0.000 0.982 1162 T HN 0.495 nan 8.240 nan 0.000 0.508 1163 F N 1.030 121.013 119.950 0.055 0.000 2.871 1163 F HA -0.190 4.331 4.527 -0.010 0.000 0.326 1163 F C 1.172 176.990 175.800 0.029 0.000 0.675 1163 F CA 0.738 58.752 58.000 0.024 0.000 1.188 1163 F CB -2.045 36.933 39.000 -0.037 0.000 1.567 1163 F HN 0.237 nan 8.300 nan 0.000 0.325 1164 E N 0.049 120.315 120.200 0.111 0.000 2.208 1164 E HA -0.089 4.256 4.350 -0.008 0.000 0.193 1164 E C 2.179 178.828 176.600 0.081 0.000 0.988 1164 E CA 1.302 57.752 56.400 0.082 0.000 0.828 1164 E CB -0.388 29.336 29.700 0.040 0.000 0.763 1164 E HN 0.562 nan 8.360 nan 0.000 0.478 1165 S N -0.396 115.356 115.700 0.086 0.000 2.603 1165 S HA 0.109 4.574 4.470 -0.008 0.000 0.220 1165 S C 1.073 175.740 174.600 0.111 0.000 0.967 1165 S CA -0.305 57.946 58.200 0.085 0.000 0.920 1165 S CB 0.207 63.452 63.200 0.076 0.000 0.773 1165 S HN -0.121 nan 8.310 nan 0.000 0.529 1166 S N 0.999 116.788 115.700 0.149 0.000 2.730 1166 S HA 0.634 5.098 4.470 -0.008 0.000 0.284 1166 S C -0.151 174.520 174.600 0.120 0.000 1.153 1166 S CA -0.545 57.749 58.200 0.157 0.000 0.995 1166 S CB 1.449 64.784 63.200 0.226 0.000 1.058 1166 S HN 0.422 nan 8.310 nan 0.000 0.552 1167 T N 0.943 115.558 114.554 0.102 0.000 2.863 1167 T HA 0.313 4.658 4.350 -0.008 0.000 0.285 1167 T C -0.622 174.132 174.700 0.089 0.000 1.009 1167 T CA -0.477 61.680 62.100 0.095 0.000 0.989 1167 T CB 0.807 69.725 68.868 0.083 0.000 1.004 1167 T HN 0.664 nan 8.240 nan 0.000 0.455 1168 H N 1.006 120.088 119.070 0.020 0.000 3.125 1168 H HA 0.312 4.872 4.556 0.007 0.000 0.310 1168 H C 1.470 176.809 175.328 0.018 0.000 0.980 1168 H CA 2.084 58.136 56.048 0.007 0.000 1.422 1168 H CB -0.160 29.596 29.762 -0.010 0.000 1.432 1168 H HN 0.957 nan 8.280 nan 0.000 0.577 1169 G N 3.559 112.075 108.800 -0.474 0.000 2.176 1169 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.253 1169 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.253 1169 G C 0.004 174.855 174.900 -0.081 0.000 0.979 1169 G CA 0.291 45.235 45.100 -0.261 0.000 0.641 1169 G HN 0.637 nan 8.290 nan 0.000 0.530 1170 E N 0.072 120.248 120.200 -0.039 0.000 2.235 1170 E HA 0.709 5.054 4.350 -0.008 0.000 0.265 1170 E C 0.613 177.235 176.600 0.037 0.000 0.940 1170 E CA -0.046 56.365 56.400 0.018 0.000 0.819 1170 E CB 1.522 31.249 29.700 0.046 0.000 1.206 1170 E HN 0.758 nan 8.360 nan 0.000 0.409 1171 A N 2.415 125.279 122.820 0.073 0.000 2.483 1171 A HA 0.354 4.669 4.320 -0.008 0.000 0.238 1171 A C -2.105 175.556 177.584 0.129 0.000 1.070 1171 A CA -0.860 51.241 52.037 0.108 0.000 0.770 1171 A CB -0.656 18.426 19.000 0.137 0.000 1.008 1171 A HN 0.259 nan 8.150 nan 0.000 0.497 1172 P HA 0.281 nan 4.420 nan 0.000 0.268 1172 P C -0.192 177.300 177.300 0.319 0.000 1.205 1172 P CA 0.220 63.461 63.100 0.235 0.000 0.771 1172 P CB 0.519 32.350 31.700 0.219 0.000 0.858 1173 A N 3.078 126.074 122.820 0.294 0.000 2.520 1173 A HA 0.068 4.383 4.320 -0.008 0.000 0.245 1173 A C 0.852 178.641 177.584 0.341 0.000 1.072 1173 A CA 0.108 52.295 52.037 0.250 0.000 0.761 1173 A CB -0.829 18.281 19.000 0.182 0.000 1.004 1173 A HN 0.757 nan 8.150 nan 0.000 0.499 1174 E N -0.822 119.514 120.200 0.227 0.000 3.628 1174 E HA -0.215 4.130 4.350 -0.008 0.000 0.309 1174 E C -1.132 175.501 176.600 0.054 0.000 0.839 1174 E CA 1.454 57.926 56.400 0.120 0.000 1.123 1174 E CB -1.574 28.154 29.700 0.046 0.000 1.568 1174 E HN 0.725 nan 8.360 nan 0.000 0.440 1175 W N 0.371 121.740 121.300 0.115 0.000 2.799 1175 W HA 0.509 5.165 4.660 -0.006 0.000 0.349 1175 W C 0.677 177.253 176.519 0.095 0.000 1.100 1175 W CA -0.012 57.407 57.345 0.124 0.000 1.174 1175 W CB 1.107 30.660 29.460 0.156 0.000 1.427 1175 W HN -0.052 nan 8.180 nan 0.000 0.547 1176 T N -1.739 112.993 114.554 0.297 0.000 2.940 1176 T HA 0.880 5.225 4.350 -0.008 0.000 0.288 1176 T C -0.294 174.538 174.700 0.220 0.000 1.045 1176 T CA -0.699 61.521 62.100 0.200 0.000 1.018 1176 T CB 1.618 70.545 68.868 0.098 0.000 1.151 1176 T HN 0.489 nan 8.240 nan 0.000 0.529 1177 T N -1.322 113.341 114.554 0.180 0.000 2.903 1177 T HA 0.735 5.080 4.350 -0.008 0.000 0.299 1177 T C -0.927 173.873 174.700 0.166 0.000 1.093 1177 T CA -0.966 61.262 62.100 0.215 0.000 1.002 1177 T CB 1.088 70.112 68.868 0.260 0.000 1.127 1177 T HN 0.718 nan 8.240 nan 0.000 0.488 1178 I N 1.790 122.486 120.570 0.211 0.000 2.466 1178 I HA 0.330 4.495 4.170 -0.008 0.000 0.289 1178 I C -0.824 175.432 176.117 0.231 0.000 1.026 1178 I CA -0.795 60.595 61.300 0.149 0.000 1.078 1178 I CB 1.989 39.983 38.000 -0.010 0.000 1.249 1178 I HN 0.724 nan 8.210 nan 0.000 0.429 1179 D N 5.410 125.903 120.400 0.154 0.000 2.631 1179 D HA 0.335 4.970 4.640 -0.008 0.000 0.227 1179 D C 1.019 177.391 176.300 0.120 0.000 1.146 1179 D CA -0.159 53.923 54.000 0.136 0.000 1.009 1179 D CB 1.053 41.907 40.800 0.089 0.000 1.057 1179 D HN 0.622 nan 8.370 nan 0.000 0.509 1180 A N 2.894 125.820 122.820 0.176 0.000 2.015 1180 A HA -0.147 4.168 4.320 -0.008 0.000 0.219 1180 A C 1.821 179.469 177.584 0.107 0.000 1.163 1180 A CA 1.290 53.415 52.037 0.147 0.000 0.646 1180 A CB -0.204 18.952 19.000 0.259 0.000 0.806 1180 A HN 0.636 nan 8.150 nan 0.000 0.448 1181 D N -1.538 118.920 120.400 0.096 0.000 2.269 1181 D HA 0.093 4.728 4.640 -0.008 0.000 0.208 1181 D C 1.272 177.596 176.300 0.040 0.000 0.963 1181 D CA 1.166 55.201 54.000 0.059 0.000 0.864 1181 D CB -0.507 40.316 40.800 0.039 0.000 0.936 1181 D HN 0.834 nan 8.370 nan 0.000 0.505 1182 G N 2.294 111.119 108.800 0.041 0.000 2.132 1182 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.234 1182 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.234 1182 G C 0.391 175.299 174.900 0.014 0.000 0.989 1182 G CA 0.487 45.604 45.100 0.028 0.000 0.676 1182 G HN 0.537 nan 8.290 nan 0.000 0.522 1183 D N -0.078 120.327 120.400 0.008 0.000 2.328 1183 D HA 0.372 5.007 4.640 -0.008 0.000 0.221 1183 D C 1.758 178.051 176.300 -0.011 0.000 1.072 1183 D CA 0.411 54.407 54.000 -0.008 0.000 0.850 1183 D CB -0.591 40.196 40.800 -0.021 0.000 0.922 1183 D HN 1.551 nan 8.370 nan 0.000 0.516 1184 G N 0.055 108.857 108.800 0.003 0.000 2.153 1184 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.252 1184 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.252 1184 G C -0.160 174.738 174.900 -0.003 0.000 0.994 1184 G CA 0.225 45.326 45.100 0.002 0.000 0.698 1184 G HN 0.508 nan 8.290 nan 0.000 0.521 1185 Q N -0.828 118.972 119.800 -0.001 0.000 2.323 1185 Q HA 0.642 4.977 4.340 -0.008 0.000 0.271 1185 Q C 0.326 176.337 176.000 0.017 0.000 1.048 1185 Q CA -0.238 55.563 55.803 -0.003 0.000 0.792 1185 Q CB 2.379 31.099 28.738 -0.029 0.000 1.280 1185 Q HN 0.618 nan 8.270 nan 0.000 0.441 1186 G N 0.730 109.551 108.800 0.035 0.000 2.846 1186 G HA2 0.439 4.394 3.960 -0.008 0.000 0.299 1186 G HA3 0.439 4.394 3.960 -0.008 0.000 0.299 1186 G C -1.906 173.012 174.900 0.029 0.000 1.242 1186 G CA -0.864 44.257 45.100 0.035 0.000 0.800 1186 G HN 0.489 nan 8.290 nan 0.000 0.538 1187 W N 0.599 121.945 121.300 0.076 0.000 2.303 1187 W HA 0.627 5.281 4.660 -0.011 0.000 0.318 1187 W C 0.108 176.616 176.519 -0.019 0.000 1.362 1187 W CA -0.004 57.348 57.345 0.012 0.000 1.234 1187 W CB 0.664 30.111 29.460 -0.022 0.000 1.248 1187 W HN 0.110 nan 8.180 nan 0.000 0.546 1188 L N 4.372 125.704 121.223 0.182 0.000 2.409 1188 L HA 0.378 4.713 4.340 -0.008 0.000 0.262 1188 L C -0.340 176.503 176.870 -0.045 0.000 0.992 1188 L CA -1.155 53.718 54.840 0.054 0.000 0.817 1188 L CB 1.781 43.851 42.059 0.019 0.000 1.350 1188 L HN 0.393 nan 8.230 nan 0.000 0.411 1189 C N 3.945 123.188 119.300 -0.096 0.000 2.637 1189 C HA 0.494 4.949 4.460 -0.008 0.000 0.418 1189 C C 0.006 174.909 174.990 -0.145 0.000 1.319 1189 C CA -0.334 58.600 59.018 -0.140 0.000 1.949 1189 C CB -0.901 26.813 27.740 -0.044 0.000 2.639 1189 C HN 0.580 nan 8.230 nan 0.000 0.594 1190 L N 5.683 126.849 121.223 -0.095 0.000 2.362 1190 L HA 0.539 4.874 4.340 -0.008 0.000 0.271 1190 L C 0.052 176.985 176.870 0.104 0.000 1.002 1190 L CA -0.127 54.718 54.840 0.009 0.000 0.818 1190 L CB 1.821 43.863 42.059 -0.028 0.000 1.298 1190 L HN 0.706 nan 8.230 nan 0.000 0.420 1191 S N -0.376 115.490 115.700 0.278 0.000 2.472 1191 S HA 0.248 4.713 4.470 -0.008 0.000 0.303 1191 S C 0.957 175.502 174.600 -0.091 0.000 1.099 1191 S CA -0.314 57.916 58.200 0.050 0.000 1.077 1191 S CB 1.619 64.841 63.200 0.036 0.000 1.031 1191 S HN 0.731 nan 8.310 nan 0.000 0.487 1192 S N 3.516 119.150 115.700 -0.111 0.000 2.442 1192 S HA -0.015 4.450 4.470 -0.008 0.000 0.236 1192 S C 1.761 176.277 174.600 -0.140 0.000 1.007 1192 S CA 0.989 59.096 58.200 -0.154 0.000 0.965 1192 S CB -0.737 62.399 63.200 -0.107 0.000 0.773 1192 S HN 0.907 nan 8.310 nan 0.000 0.504 1193 G N 0.130 108.860 108.800 -0.118 0.000 2.744 1193 G HA2 0.040 3.995 3.960 -0.008 0.000 0.211 1193 G HA3 0.040 3.995 3.960 -0.008 0.000 0.211 1193 G C 1.512 176.316 174.900 -0.160 0.000 1.143 1193 G CA 0.172 45.206 45.100 -0.111 0.000 0.788 1193 G HN 0.455 nan 8.290 nan 0.000 0.534 1194 Q N -0.888 118.757 119.800 -0.258 0.000 2.391 1194 Q HA 0.322 4.657 4.340 -0.008 0.000 0.243 1194 Q C 0.457 176.276 176.000 -0.302 0.000 0.874 1194 Q CA 0.219 55.797 55.803 -0.375 0.000 0.950 1194 Q CB 0.969 29.191 28.738 -0.860 0.000 1.103 1194 Q HN 0.352 nan 8.270 nan 0.000 0.544 1195 L N 1.097 122.141 121.223 -0.299 0.000 2.319 1195 L HA 0.352 4.687 4.340 -0.008 0.000 0.281 1195 L C 1.059 177.758 176.870 -0.286 0.000 1.005 1195 L CA -0.056 54.597 54.840 -0.310 0.000 0.828 1195 L CB 1.584 43.284 42.059 -0.599 0.000 1.227 1195 L HN 0.108 nan 8.230 nan 0.000 0.415 1196 D N 3.425 123.770 120.400 -0.092 0.000 2.182 1196 D HA -0.204 4.431 4.640 -0.008 0.000 0.201 1196 D C 1.616 177.925 176.300 0.015 0.000 0.986 1196 D CA 1.823 55.817 54.000 -0.010 0.000 0.847 1196 D CB -0.266 40.584 40.800 0.083 0.000 0.942 1196 D HN 0.829 nan 8.370 nan 0.000 0.467 1197 W N -0.304 121.001 121.300 0.009 0.000 2.595 1197 W HA 0.310 4.969 4.660 -0.003 0.000 0.257 1197 W C 0.375 176.807 176.519 -0.145 0.000 1.267 1197 W CA -0.270 57.011 57.345 -0.106 0.000 1.300 1197 W CB -0.626 28.716 29.460 -0.196 0.000 1.120 1197 W HN 0.174 nan 8.180 nan 0.000 0.618 1198 L N 2.892 123.833 121.223 -0.470 0.000 2.312 1198 L HA 0.479 4.813 4.340 -0.008 0.000 0.281 1198 L C -0.485 176.285 176.870 -0.166 0.000 1.070 1198 L CA 0.353 54.902 54.840 -0.486 0.000 0.805 1198 L CB 1.751 43.284 42.059 -0.876 0.000 1.174 1198 L HN -0.202 nan 8.230 nan 0.000 0.434 1199 T N 4.888 119.438 114.554 -0.006 0.000 2.841 1199 T HA 0.751 5.096 4.350 -0.008 0.000 0.285 1199 T C -0.157 174.661 174.700 0.196 0.000 0.991 1199 T CA -0.284 61.856 62.100 0.065 0.000 0.966 1199 T CB 1.458 70.388 68.868 0.104 0.000 0.962 1199 T HN 0.870 nan 8.240 nan 0.000 0.438 1200 A N 1.626 124.483 122.820 0.062 0.000 2.313 1200 A HA 0.316 4.631 4.320 -0.008 0.000 0.261 1200 A C 1.276 178.672 177.584 -0.313 0.000 1.090 1200 A CA -0.247 51.782 52.037 -0.014 0.000 0.807 1200 A CB 0.037 18.989 19.000 -0.081 0.000 1.055 1200 A HN 1.094 nan 8.150 nan 0.000 0.492 1201 H N 0.763 119.202 119.070 -1.051 0.000 2.357 1201 H HA 0.030 4.581 4.556 -0.008 0.000 0.301 1201 H C 0.807 175.730 175.328 -0.676 0.000 1.082 1201 H CA 1.435 56.649 56.048 -1.390 0.000 1.342 1201 H CB 0.235 28.936 29.762 -1.769 0.000 1.389 1201 H HN 0.680 nan 8.280 nan 0.000 0.511 1202 G N -1.262 107.245 108.800 -0.488 0.000 2.571 1202 G HA2 0.460 4.415 3.960 -0.008 0.000 0.304 1202 G HA3 0.460 4.415 3.960 -0.008 0.000 0.304 1202 G C -0.148 174.640 174.900 -0.186 0.000 1.314 1202 G CA -0.036 44.858 45.100 -0.343 0.000 0.975 1202 G HN 0.638 nan 8.290 nan 0.000 0.485 1203 G N 1.002 109.714 108.800 -0.146 0.000 2.574 1203 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.282 1203 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.282 1203 G C 1.230 176.085 174.900 -0.074 0.000 1.257 1203 G CA 0.725 45.774 45.100 -0.085 0.000 0.956 1203 G HN 1.493 nan 8.290 nan 0.000 0.560 1204 S N 0.758 116.435 115.700 -0.039 0.000 2.497 1204 S HA 0.218 4.683 4.470 -0.008 0.000 0.218 1204 S C 0.618 175.209 174.600 -0.015 0.000 1.023 1204 S CA 0.461 58.640 58.200 -0.034 0.000 0.913 1204 S CB 0.165 63.350 63.200 -0.025 0.000 0.800 1204 S HN 0.606 nan 8.310 nan 0.000 0.505 1205 N N 1.326 120.038 118.700 0.019 0.000 2.370 1205 N HA 0.600 5.335 4.740 -0.008 0.000 0.303 1205 N C -0.456 175.104 175.510 0.083 0.000 1.103 1205 N CA -0.467 52.619 53.050 0.059 0.000 0.848 1205 N CB 2.063 40.621 38.487 0.118 0.000 1.235 1205 N HN 0.125 nan 8.380 nan 0.000 0.496 1206 V N -1.700 118.225 119.914 0.019 0.000 3.156 1206 V HA 0.723 4.838 4.120 -0.008 0.000 0.311 1206 V C -0.574 175.261 176.094 -0.432 0.000 1.208 1206 V CA -0.803 61.461 62.300 -0.060 0.000 1.063 1206 V CB 1.726 33.595 31.823 0.077 0.000 1.098 1206 V HN 0.273 nan 8.190 nan 0.000 0.452 1207 V N 1.370 120.820 119.914 -0.773 0.000 2.769 1207 V HA 0.925 5.040 4.120 -0.008 0.000 0.312 1207 V C -0.027 175.969 176.094 -0.163 0.000 1.058 1207 V CA 0.650 62.533 62.300 -0.695 0.000 0.952 1207 V CB 2.138 33.175 31.823 -1.309 0.000 1.019 1207 V HN 1.670 nan 8.190 nan 0.000 0.445 1208 S N 3.410 119.126 115.700 0.026 0.000 2.564 1208 S HA 0.800 5.265 4.470 -0.008 0.000 0.274 1208 S C -0.863 173.609 174.600 -0.214 0.000 1.124 1208 S CA -0.536 57.615 58.200 -0.082 0.000 0.869 1208 S CB 1.864 64.998 63.200 -0.110 0.000 1.105 1208 S HN 1.114 nan 8.310 nan 0.000 0.472 1209 S N 0.997 116.298 115.700 -0.664 0.000 2.548 1209 S HA 0.746 5.211 4.470 -0.008 0.000 0.276 1209 S C -1.813 172.516 174.600 -0.452 0.000 1.129 1209 S CA -0.683 57.101 58.200 -0.693 0.000 0.931 1209 S CB 0.456 62.733 63.200 -1.539 0.000 1.068 1209 S HN 0.572 nan 8.310 nan 0.000 0.480 1210 F N 2.478 122.431 119.950 0.004 0.000 2.450 1210 F HA 0.416 4.936 4.527 -0.012 0.000 0.332 1210 F C 1.556 177.455 175.800 0.165 0.000 1.093 1210 F CA -0.514 57.570 58.000 0.140 0.000 1.003 1210 F CB 2.261 41.304 39.000 0.072 0.000 1.151 1210 F HN 0.702 nan 8.300 nan 0.000 0.474 1211 S N 0.737 116.648 115.700 0.351 0.000 2.539 1211 S HA 0.121 4.586 4.470 -0.008 0.000 0.221 1211 S C -0.591 174.144 174.600 0.226 0.000 0.987 1211 S CA -0.365 57.937 58.200 0.171 0.000 0.929 1211 S CB -0.060 63.206 63.200 0.110 0.000 0.832 1211 S HN 0.652 nan 8.310 nan 0.000 0.492 1212 W N 1.663 123.034 121.300 0.118 0.000 3.211 1212 W HA 0.669 5.321 4.660 -0.013 0.000 0.335 1212 W C -1.628 174.947 176.519 0.094 0.000 1.113 1212 W CA -0.565 56.798 57.345 0.031 0.000 1.235 1212 W CB 1.519 30.926 29.460 -0.089 0.000 1.365 1212 W HN 0.041 nan 8.180 nan 0.000 0.476 1213 N N 4.082 122.306 118.700 -0.794 0.000 2.751 1213 N HA 0.331 5.066 4.740 -0.008 0.000 0.238 1213 N C 0.431 175.243 175.510 -1.164 0.000 1.351 1213 N CA 0.573 53.102 53.050 -0.868 0.000 0.751 1213 N CB 0.849 38.914 38.487 -0.704 0.000 1.342 1213 N HN 1.016 nan 8.380 nan 0.000 0.540 1214 G N 1.805 109.453 108.800 -1.921 0.000 2.284 1214 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.261 1214 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.261 1214 G C 0.068 174.419 174.900 -0.915 0.000 0.997 1214 G CA 1.111 45.538 45.100 -1.122 0.000 0.621 1214 G HN 0.764 nan 8.290 nan 0.000 0.534 1215 M N -1.950 116.928 119.600 -1.202 0.000 2.534 1215 M HA 0.797 5.272 4.480 -0.008 0.000 0.280 1215 M C -0.252 175.697 176.300 -0.585 0.000 1.217 1215 M CA -0.567 54.377 55.300 -0.594 0.000 0.893 1215 M CB 1.571 33.972 32.600 -0.331 0.000 1.730 1215 M HN 1.197 nan 8.290 nan 0.000 0.483 1216 A N 2.640 125.402 122.820 -0.098 0.000 2.462 1216 A HA 0.760 5.075 4.320 -0.008 0.000 0.243 1216 A C -0.713 176.851 177.584 -0.034 0.000 1.076 1216 A CA -0.188 51.888 52.037 0.066 0.000 0.773 1216 A CB 0.162 19.236 19.000 0.123 0.000 1.010 1216 A HN 0.782 nan 8.150 nan 0.000 0.493 1217 L N 1.278 122.496 121.223 -0.008 0.000 2.350 1217 L HA 0.463 4.798 4.340 -0.008 0.000 0.260 1217 L C -0.600 176.249 176.870 -0.035 0.000 1.015 1217 L CA -0.821 53.998 54.840 -0.036 0.000 0.821 1217 L CB 2.282 44.316 42.059 -0.042 0.000 1.370 1217 L HN 0.715 nan 8.230 nan 0.000 0.416 1218 N N 1.378 120.047 118.700 -0.052 0.000 2.844 1218 N HA 0.276 5.011 4.740 -0.008 0.000 0.268 1218 N C -2.614 172.848 175.510 -0.080 0.000 1.574 1218 N CA -0.992 52.021 53.050 -0.062 0.000 0.838 1218 N CB 0.878 39.342 38.487 -0.037 0.000 1.177 1218 N HN 0.297 nan 8.380 nan 0.000 0.495 1219 P HA 0.168 nan 4.420 nan 0.000 0.274 1219 P C -0.725 176.529 177.300 -0.078 0.000 1.231 1219 P CA 0.066 63.065 63.100 -0.167 0.000 0.790 1219 P CB 1.200 32.652 31.700 -0.414 0.000 0.951 1220 D N 1.626 122.028 120.400 0.004 0.000 2.586 1220 D HA 0.177 4.812 4.640 -0.008 0.000 0.254 1220 D C -1.204 175.174 176.300 0.129 0.000 1.248 1220 D CA -0.351 53.699 54.000 0.084 0.000 0.843 1220 D CB -0.408 40.474 40.800 0.137 0.000 1.332 1220 D HN 0.083 nan 8.370 nan 0.000 0.523 1221 N N 1.914 120.676 118.700 0.103 0.000 2.392 1221 N HA 0.267 5.002 4.740 -0.008 0.000 0.283 1221 N C -0.945 174.849 175.510 0.472 0.000 1.003 1221 N CA -0.215 52.977 53.050 0.237 0.000 0.892 1221 N CB 1.028 39.500 38.487 -0.024 0.000 1.193 1221 N HN 0.261 nan 8.380 nan 0.000 0.487 1222 Y N 0.891 121.416 120.300 0.376 0.000 2.342 1222 Y HA 0.440 4.985 4.550 -0.009 0.000 0.334 1222 Y C 0.039 176.066 175.900 0.210 0.000 1.067 1222 Y CA -1.139 57.117 58.100 0.260 0.000 1.128 1222 Y CB 1.697 40.152 38.460 -0.009 0.000 1.200 1222 Y HN 0.322 nan 8.280 nan 0.000 0.464 1223 L N 5.631 126.876 121.223 0.038 0.000 2.319 1223 L HA 0.614 4.949 4.340 -0.008 0.000 0.281 1223 L C -1.366 175.641 176.870 0.229 0.000 1.005 1223 L CA -0.440 54.289 54.840 -0.186 0.000 0.828 1223 L CB 0.484 41.853 42.059 -1.150 0.000 1.227 1223 L HN 0.511 nan 8.230 nan 0.000 0.415 1224 I N 4.252 125.054 120.570 0.387 0.000 2.406 1224 I HA 0.414 4.579 4.170 -0.008 0.000 0.290 1224 I C 0.454 176.758 176.117 0.312 0.000 0.999 1224 I CA -0.590 60.909 61.300 0.332 0.000 1.124 1224 I CB 2.059 40.142 38.000 0.137 0.000 1.289 1224 I HN 0.749 nan 8.210 nan 0.000 0.441 1225 S N 5.682 121.414 115.700 0.053 0.000 2.596 1225 S HA 0.236 4.701 4.470 -0.008 0.000 0.260 1225 S C 0.125 174.578 174.600 -0.245 0.000 1.336 1225 S CA -0.688 57.113 58.200 -0.664 0.000 0.993 1225 S CB 0.721 63.613 63.200 -0.513 0.000 0.923 1225 S HN 0.692 nan 8.310 nan 0.000 0.567 1226 K N -0.028 120.119 120.400 -0.421 0.000 2.156 1226 K HA 0.101 4.416 4.320 -0.008 0.000 0.242 1226 K C -0.241 176.290 176.600 -0.115 0.000 1.033 1226 K CA -0.505 55.684 56.287 -0.163 0.000 0.878 1226 K CB 0.008 32.345 32.500 -0.273 0.000 1.057 1226 K HN 0.585 nan 8.250 nan 0.000 0.505 1227 D N 1.376 121.691 120.400 -0.142 0.000 2.426 1227 D HA -0.026 4.609 4.640 -0.008 0.000 0.261 1227 D C 0.197 176.293 176.300 -0.339 0.000 1.245 1227 D CA -0.149 53.600 54.000 -0.418 0.000 0.917 1227 D CB 0.641 41.247 40.800 -0.323 0.000 1.123 1227 D HN 0.453 nan 8.370 nan 0.000 0.508 1228 V N 1.444 121.147 119.914 -0.351 0.000 2.940 1228 V HA 0.249 4.364 4.120 -0.008 0.000 0.366 1228 V C 0.583 176.579 176.094 -0.162 0.000 1.353 1228 V CA -0.702 61.448 62.300 -0.249 0.000 1.232 1228 V CB -0.365 31.236 31.823 -0.370 0.000 1.278 1228 V HN 0.355 nan 8.190 nan 0.000 0.546 1229 T N 2.655 117.090 114.554 -0.197 0.000 2.849 1229 T HA 0.394 4.739 4.350 -0.008 0.000 0.289 1229 T C 1.444 176.102 174.700 -0.071 0.000 1.010 1229 T CA 1.778 63.795 62.100 -0.137 0.000 1.161 1229 T CB 0.357 69.137 68.868 -0.147 0.000 0.989 1229 T HN 1.436 nan 8.240 nan 0.000 0.523 1230 G N 2.037 110.815 108.800 -0.037 0.000 2.238 1230 G HA2 -0.048 3.907 3.960 -0.008 0.000 0.217 1230 G HA3 -0.048 3.907 3.960 -0.008 0.000 0.217 1230 G C 0.299 175.218 174.900 0.032 0.000 0.996 1230 G CA -0.135 44.963 45.100 -0.003 0.000 0.632 1230 G HN 1.174 nan 8.290 nan 0.000 0.503 1231 A N 0.846 123.695 122.820 0.049 0.000 2.488 1231 A HA 0.616 4.931 4.320 -0.008 0.000 0.249 1231 A C 1.468 179.104 177.584 0.088 0.000 1.083 1231 A CA 1.735 53.837 52.037 0.110 0.000 0.768 1231 A CB 0.291 19.404 19.000 0.188 0.000 1.017 1231 A HN 1.427 nan 8.150 nan 0.000 0.496 1232 T N -1.196 113.407 114.554 0.082 0.000 2.971 1232 T HA 0.360 4.705 4.350 -0.008 0.000 0.252 1232 T C 0.332 175.064 174.700 0.053 0.000 1.022 1232 T CA 0.262 62.395 62.100 0.056 0.000 0.980 1232 T CB 0.011 68.902 68.868 0.039 0.000 1.044 1232 T HN 0.536 nan 8.240 nan 0.000 0.501 1233 K N 0.597 121.034 120.400 0.061 0.000 2.523 1233 K HA 0.673 4.988 4.320 -0.008 0.000 0.257 1233 K C -2.142 174.462 176.600 0.008 0.000 0.932 1233 K CA -0.733 55.569 56.287 0.025 0.000 0.812 1233 K CB 2.842 35.340 32.500 -0.003 0.000 1.326 1233 K HN 0.017 nan 8.250 nan 0.000 0.433 1234 V N 4.027 123.926 119.914 -0.024 0.000 2.487 1234 V HA 0.644 4.759 4.120 -0.008 0.000 0.298 1234 V C -1.313 174.765 176.094 -0.027 0.000 1.028 1234 V CA -0.547 61.673 62.300 -0.134 0.000 0.860 1234 V CB 1.514 33.236 31.823 -0.167 0.000 0.991 1234 V HN 0.696 nan 8.190 nan 0.000 0.427 1235 K N 6.574 126.918 120.400 -0.093 0.000 2.259 1235 K HA 0.575 4.890 4.320 -0.008 0.000 0.252 1235 K C -1.784 174.767 176.600 -0.082 0.000 0.936 1235 K CA -0.337 55.863 56.287 -0.145 0.000 0.810 1235 K CB 2.014 34.395 32.500 -0.198 0.000 1.143 1235 K HN 0.836 nan 8.250 nan 0.000 0.427 1236 Y N -0.007 120.122 120.300 -0.286 0.000 2.725 1236 Y HA 0.521 5.065 4.550 -0.010 0.000 0.333 1236 Y C -1.892 173.733 175.900 -0.459 0.000 1.242 1236 Y CA -1.327 56.634 58.100 -0.232 0.000 1.059 1236 Y CB 0.881 39.324 38.460 -0.028 0.000 1.306 1236 Y HN 0.375 nan 8.280 nan 0.000 0.454 1237 Y N 1.453 121.797 120.300 0.073 0.000 2.409 1237 Y HA 0.567 5.113 4.550 -0.006 0.000 0.343 1237 Y C -0.717 175.448 175.900 0.441 0.000 0.973 1237 Y CA -1.173 56.950 58.100 0.038 0.000 1.064 1237 Y CB 1.789 40.010 38.460 -0.398 0.000 1.207 1237 Y HN 0.679 nan 8.280 nan 0.000 0.452 1238 Y N 0.503 121.063 120.300 0.433 0.000 2.598 1238 Y HA 0.990 5.535 4.550 -0.009 0.000 0.340 1238 Y C -1.230 174.613 175.900 -0.096 0.000 1.038 1238 Y CA -1.891 56.347 58.100 0.229 0.000 1.100 1238 Y CB 1.499 40.000 38.460 0.067 0.000 1.281 1238 Y HN 0.678 nan 8.280 nan 0.000 0.488 1239 A N 1.944 124.605 122.820 -0.264 0.000 2.515 1239 A HA 0.821 5.136 4.320 -0.008 0.000 0.298 1239 A C -1.220 176.326 177.584 -0.063 0.000 1.059 1239 A CA -0.203 51.504 52.037 -0.551 0.000 0.698 1239 A CB 1.268 19.339 19.000 -1.547 0.000 1.289 1239 A HN 1.655 nan 8.150 nan 0.000 0.404 1240 V N -0.495 119.391 119.914 -0.047 0.000 3.158 1240 V HA 0.686 4.801 4.120 -0.008 0.000 0.311 1240 V C -0.232 175.694 176.094 -0.279 0.000 1.181 1240 V CA -1.185 61.017 62.300 -0.163 0.000 1.054 1240 V CB 1.946 33.719 31.823 -0.083 0.000 1.085 1240 V HN 0.857 nan 8.190 nan 0.000 0.446 1241 N N 1.495 119.819 118.700 -0.627 0.000 2.401 1241 N HA 0.154 4.889 4.740 -0.008 0.000 0.255 1241 N C 0.378 175.825 175.510 -0.105 0.000 1.110 1241 N CA 0.087 52.966 53.050 -0.285 0.000 0.949 1241 N CB 0.838 39.155 38.487 -0.283 0.000 1.110 1241 N HN 0.751 nan 8.380 nan 0.000 0.490 1242 D N 2.448 122.814 120.400 -0.058 0.000 2.371 1242 D HA -0.025 4.610 4.640 -0.008 0.000 0.221 1242 D C 1.465 177.696 176.300 -0.114 0.000 0.986 1242 D CA 0.489 54.450 54.000 -0.064 0.000 0.899 1242 D CB 0.028 40.800 40.800 -0.046 0.000 0.902 1242 D HN 0.765 nan 8.370 nan 0.000 0.530 1243 G N -0.638 108.073 108.800 -0.148 0.000 2.511 1243 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.217 1243 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.217 1243 G C 0.324 174.739 174.900 -0.808 0.000 1.133 1243 G CA 0.015 44.855 45.100 -0.433 0.000 0.792 1243 G HN 0.163 nan 8.290 nan 0.000 0.539 1244 F N 0.214 120.100 119.950 -0.107 0.000 2.794 1244 F HA 0.319 4.840 4.527 -0.010 0.000 0.353 1244 F C -1.900 173.831 175.800 -0.115 0.000 1.371 1244 F CA -1.745 56.188 58.000 -0.112 0.000 1.173 1244 F CB 2.269 41.185 39.000 -0.140 0.000 1.693 1244 F HN -0.103 nan 8.300 nan 0.000 0.606 1245 P HA 0.039 nan 4.420 nan 0.000 0.230 1245 P C 1.274 178.592 177.300 0.030 0.000 1.168 1245 P CA 0.653 63.753 63.100 0.001 0.000 0.793 1245 P CB 0.450 32.151 31.700 0.001 0.000 0.851 1246 G N 1.198 110.029 108.800 0.051 0.000 3.353 1246 G HA2 -0.035 3.920 3.960 -0.008 0.000 0.247 1246 G HA3 -0.035 3.920 3.960 -0.008 0.000 0.247 1246 G C -0.092 174.866 174.900 0.098 0.000 1.025 1246 G CA -0.135 45.006 45.100 0.068 0.000 1.863 1246 G HN 0.120 nan 8.290 nan 0.000 0.635 1247 D N 0.812 121.269 120.400 0.095 0.000 2.517 1247 D HA 0.058 4.693 4.640 -0.008 0.000 0.220 1247 D C 0.245 176.679 176.300 0.224 0.000 1.158 1247 D CA -0.157 53.945 54.000 0.169 0.000 0.992 1247 D CB 0.281 41.109 40.800 0.046 0.000 1.058 1247 D HN 0.450 nan 8.370 nan 0.000 0.516 1248 H N 2.367 121.515 119.070 0.131 0.000 3.064 1248 H HA 0.032 4.583 4.556 -0.008 0.000 0.329 1248 H C -0.752 174.722 175.328 0.244 0.000 1.020 1248 H CA 0.685 56.770 56.048 0.062 0.000 1.402 1248 H CB 0.143 29.836 29.762 -0.116 0.000 1.379 1248 H HN 0.366 nan 8.280 nan 0.000 0.594 1249 Y N 1.714 121.773 120.300 -0.402 0.000 2.597 1249 Y HA 0.723 5.269 4.550 -0.006 0.000 0.340 1249 Y C -1.718 174.063 175.900 -0.199 0.000 1.097 1249 Y CA -1.021 57.036 58.100 -0.071 0.000 1.037 1249 Y CB 0.704 39.196 38.460 0.052 0.000 1.305 1249 Y HN 0.771 nan 8.280 nan 0.000 0.463 1250 A N 1.670 124.488 122.820 -0.005 0.000 2.380 1250 A HA 0.804 5.119 4.320 -0.008 0.000 0.315 1250 A C -1.615 175.987 177.584 0.029 0.000 1.101 1250 A CA -0.927 51.033 52.037 -0.128 0.000 0.771 1250 A CB 1.545 20.532 19.000 -0.022 0.000 1.287 1250 A HN 0.741 nan 8.150 nan 0.000 0.436 1251 V N 2.627 122.537 119.914 -0.006 0.000 2.394 1251 V HA 0.538 4.653 4.120 -0.008 0.000 0.282 1251 V C 0.044 176.112 176.094 -0.043 0.000 1.031 1251 V CA 0.052 62.278 62.300 -0.124 0.000 0.881 1251 V CB 0.921 32.726 31.823 -0.030 0.000 0.982 1251 V HN 0.923 nan 8.190 nan 0.000 0.451 1252 M N 5.700 125.270 119.600 -0.051 0.000 2.644 1252 M HA 0.725 5.200 4.480 -0.008 0.000 0.304 1252 M C -1.053 175.406 176.300 0.265 0.000 1.215 1252 M CA -0.810 54.565 55.300 0.124 0.000 0.871 1252 M CB 2.515 35.215 32.600 0.166 0.000 1.740 1252 M HN 0.648 nan 8.290 nan 0.000 0.464 1253 I N -1.518 119.245 120.570 0.322 0.000 2.689 1253 I HA 0.834 4.999 4.170 -0.008 0.000 0.299 1253 I C -0.710 175.481 176.117 0.123 0.000 1.059 1253 I CA -0.385 61.089 61.300 0.290 0.000 1.055 1253 I CB 2.234 40.320 38.000 0.144 0.000 1.243 1253 I HN 0.631 nan 8.210 nan 0.000 0.425 1254 S N 3.146 118.775 115.700 -0.118 0.000 2.536 1254 S HA 0.583 5.048 4.470 -0.008 0.000 0.298 1254 S C 0.170 174.695 174.600 -0.126 0.000 1.083 1254 S CA -0.715 57.253 58.200 -0.387 0.000 0.995 1254 S CB 1.498 64.104 63.200 -0.990 0.000 1.058 1254 S HN 0.780 nan 8.310 nan 0.000 0.488 1255 K N 1.623 121.958 120.400 -0.109 0.000 2.358 1255 K HA 0.167 4.482 4.320 -0.008 0.000 0.200 1255 K C 0.949 177.517 176.600 -0.054 0.000 1.030 1255 K CA 0.518 56.764 56.287 -0.069 0.000 1.097 1255 K CB 0.622 33.092 32.500 -0.050 0.000 0.862 1255 K HN 0.817 nan 8.250 nan 0.000 0.534 1256 T N -3.299 111.233 114.554 -0.037 0.000 3.349 1256 T HA 0.282 4.627 4.350 -0.008 0.000 0.169 1256 T C 1.044 175.800 174.700 0.094 0.000 0.938 1256 T CA 0.111 62.209 62.100 -0.003 0.000 1.017 1256 T CB 0.079 68.924 68.868 -0.038 0.000 1.476 1256 T HN 0.070 nan 8.240 nan 0.000 0.327 1257 G N 0.543 109.341 108.800 -0.004 0.000 3.209 1257 G HA2 0.497 4.452 3.960 -0.008 0.000 0.236 1257 G HA3 0.497 4.452 3.960 -0.008 0.000 0.236 1257 G C 0.372 175.109 174.900 -0.272 0.000 1.329 1257 G CA 0.263 45.331 45.100 -0.052 0.000 1.015 1257 G HN 0.785 nan 8.290 nan 0.000 0.571 1258 T N -1.876 112.519 114.554 -0.265 0.000 3.084 1258 T HA 0.232 4.577 4.350 -0.008 0.000 0.270 1258 T C 0.271 174.995 174.700 0.041 0.000 1.008 1258 T CA -0.479 61.514 62.100 -0.178 0.000 0.900 1258 T CB -0.143 68.522 68.868 -0.339 0.000 1.084 1258 T HN 0.205 nan 8.240 nan 0.000 0.538 1259 N N 1.764 120.454 118.700 -0.016 0.000 2.479 1259 N HA 0.436 5.171 4.740 -0.008 0.000 0.257 1259 N C 1.593 177.148 175.510 0.073 0.000 1.232 1259 N CA 0.389 53.434 53.050 -0.008 0.000 0.920 1259 N CB 1.132 39.601 38.487 -0.030 0.000 1.105 1259 N HN 0.313 nan 8.380 nan 0.000 0.444 1260 A N 1.952 124.726 122.820 -0.077 0.000 1.948 1260 A HA -0.128 4.187 4.320 -0.008 0.000 0.220 1260 A C 1.927 179.587 177.584 0.127 0.000 1.177 1260 A CA 2.061 53.998 52.037 -0.166 0.000 0.636 1260 A CB -1.035 17.718 19.000 -0.412 0.000 0.815 1260 A HN 0.723 nan 8.150 nan 0.000 0.449 1261 G N -1.038 107.799 108.800 0.061 0.000 2.679 1261 G HA2 -0.054 3.901 3.960 -0.008 0.000 0.212 1261 G HA3 -0.054 3.901 3.960 -0.008 0.000 0.212 1261 G C 0.753 175.678 174.900 0.041 0.000 1.137 1261 G CA 0.899 46.037 45.100 0.064 0.000 0.787 1261 G HN 0.470 nan 8.290 nan 0.000 0.534 1262 D N -0.230 120.166 120.400 -0.006 0.000 2.347 1262 D HA 0.087 4.722 4.640 -0.008 0.000 0.213 1262 D C 0.116 176.244 176.300 -0.286 0.000 0.985 1262 D CA 0.101 53.997 54.000 -0.174 0.000 0.879 1262 D CB 0.120 40.736 40.800 -0.308 0.000 0.919 1262 D HN 0.255 nan 8.370 nan 0.000 0.526 1263 F N 0.450 120.429 119.950 0.048 0.000 2.397 1263 F HA 0.344 4.866 4.527 -0.008 0.000 0.331 1263 F C 0.917 176.758 175.800 0.070 0.000 1.090 1263 F CA -0.287 57.761 58.000 0.082 0.000 1.065 1263 F CB 1.579 40.664 39.000 0.142 0.000 1.184 1263 F HN -0.451 nan 8.300 nan 0.000 0.499 1264 T N 2.072 116.763 114.554 0.228 0.000 2.861 1264 T HA 0.416 4.760 4.350 -0.008 0.000 0.287 1264 T C -0.694 174.092 174.700 0.144 0.000 1.003 1264 T CA -0.675 61.512 62.100 0.146 0.000 0.977 1264 T CB 1.744 70.665 68.868 0.088 0.000 0.996 1264 T HN 0.217 nan 8.240 nan 0.000 0.448 1265 V N 3.835 123.810 119.914 0.102 0.000 2.572 1265 V HA 0.095 4.210 4.120 -0.008 0.000 0.291 1265 V C 1.460 177.604 176.094 0.084 0.000 1.039 1265 V CA 0.244 62.589 62.300 0.075 0.000 1.055 1265 V CB 0.930 32.786 31.823 0.055 0.000 0.969 1265 V HN 0.880 nan 8.190 nan 0.000 0.482 1266 V N 2.210 122.183 119.914 0.098 0.000 3.635 1266 V HA 0.500 4.615 4.120 -0.008 0.000 0.266 1266 V C 0.011 176.225 176.094 0.200 0.000 1.316 1266 V CA 0.251 62.626 62.300 0.125 0.000 1.060 1266 V CB 0.251 32.146 31.823 0.120 0.000 0.820 1266 V HN 0.599 nan 8.190 nan 0.000 0.447 1267 F N 1.976 121.930 119.950 0.006 0.000 2.635 1267 F HA 0.718 5.239 4.527 -0.009 0.000 0.314 1267 F C -1.340 174.413 175.800 -0.077 0.000 1.119 1267 F CA -0.793 57.199 58.000 -0.012 0.000 1.000 1267 F CB 1.706 40.720 39.000 0.024 0.000 1.278 1267 F HN 0.444 nan 8.300 nan 0.000 0.446 1268 E N 3.912 123.403 120.200 -1.182 0.000 2.407 1268 E HA 0.640 4.985 4.350 -0.008 0.000 0.279 1268 E C -2.172 173.674 176.600 -1.256 0.000 1.012 1268 E CA -1.047 54.617 56.400 -1.227 0.000 0.800 1268 E CB 3.092 32.491 29.700 -0.503 0.000 1.276 1268 E HN 0.704 nan 8.360 nan 0.000 0.452 1269 E N 0.349 119.826 120.200 -1.204 0.000 2.416 1269 E HA 0.430 4.775 4.350 -0.008 0.000 0.280 1269 E C -1.444 174.817 176.600 -0.565 0.000 1.055 1269 E CA -1.033 54.964 56.400 -0.672 0.000 0.825 1269 E CB 1.902 31.366 29.700 -0.394 0.000 1.312 1269 E HN 0.347 nan 8.360 nan 0.000 0.452 1270 T N 2.789 117.264 114.554 -0.131 0.000 2.821 1270 T HA 0.396 4.741 4.350 -0.008 0.000 0.307 1270 T C -2.515 172.215 174.700 0.051 0.000 1.034 1270 T CA -1.251 60.865 62.100 0.027 0.000 0.953 1270 T CB 1.008 69.955 68.868 0.130 0.000 0.968 1270 T HN 0.282 nan 8.240 nan 0.000 0.462 1271 P HA 0.108 nan 4.420 nan 0.000 0.266 1271 P C -0.023 177.355 177.300 0.129 0.000 1.193 1271 P CA -0.232 62.973 63.100 0.175 0.000 0.770 1271 P CB 0.513 32.343 31.700 0.216 0.000 0.836 1272 N N 0.629 119.412 118.700 0.139 0.000 2.476 1272 N HA 0.665 5.400 4.740 -0.008 0.000 0.275 1272 N C 0.355 175.897 175.510 0.053 0.000 1.190 1272 N CA -0.055 53.042 53.050 0.078 0.000 0.977 1272 N CB 1.417 39.945 38.487 0.069 0.000 1.200 1272 N HN 0.547 nan 8.380 nan 0.000 0.515 1273 G N -1.818 106.990 108.800 0.013 0.000 2.606 1273 G HA2 0.452 4.407 3.960 -0.008 0.000 0.300 1273 G HA3 0.452 4.407 3.960 -0.008 0.000 0.300 1273 G C 0.862 175.740 174.900 -0.037 0.000 1.360 1273 G CA -0.107 44.984 45.100 -0.015 0.000 0.783 1273 G HN 0.409 nan 8.290 nan 0.000 0.484 1274 I N -0.951 119.586 120.570 -0.054 0.000 2.236 1274 I HA 0.155 4.320 4.170 -0.008 0.000 0.249 1274 I C 2.187 178.246 176.117 -0.096 0.000 1.102 1274 I CA 3.117 64.376 61.300 -0.069 0.000 1.365 1274 I CB -1.957 35.996 38.000 -0.078 0.000 1.051 1274 I HN 2.658 nan 8.210 nan 0.000 0.420 1275 N N -0.679 117.941 118.700 -0.132 0.000 2.746 1275 N HA -0.015 4.720 4.740 -0.008 0.000 0.250 1275 N C 0.944 176.327 175.510 -0.212 0.000 1.055 1275 N CA 2.034 54.988 53.050 -0.160 0.000 0.699 1275 N CB -2.609 35.824 38.487 -0.090 0.000 0.919 1275 N HN 2.148 nan 8.380 nan 0.000 0.548 1276 K N -1.962 118.255 120.400 -0.305 0.000 2.481 1276 K HA 0.671 4.986 4.320 -0.008 0.000 0.210 1276 K C 1.771 178.163 176.600 -0.347 0.000 1.161 1276 K CA 1.483 57.615 56.287 -0.258 0.000 1.023 1276 K CB 0.031 32.421 32.500 -0.183 0.000 0.971 1276 K HN 2.536 nan 8.250 nan 0.000 0.577 1277 G N -0.464 107.935 108.800 -0.668 0.000 2.632 1277 G HA2 0.282 4.237 3.960 -0.008 0.000 0.224 1277 G HA3 0.282 4.237 3.960 -0.008 0.000 0.224 1277 G C 0.532 175.158 174.900 -0.456 0.000 1.341 1277 G CA -0.038 44.628 45.100 -0.724 0.000 0.880 1277 G HN 1.845 nan 8.290 nan 0.000 0.566 1278 G N -1.865 106.864 108.800 -0.119 0.000 2.384 1278 G HA2 0.527 4.482 3.960 -0.008 0.000 0.204 1278 G HA3 0.527 4.482 3.960 -0.008 0.000 0.204 1278 G C 0.338 175.302 174.900 0.106 0.000 1.237 1278 G CA 1.070 46.176 45.100 0.011 0.000 1.060 1278 G HN 2.701 nan 8.290 nan 0.000 0.514 1279 A N -0.225 122.602 122.820 0.011 0.000 2.322 1279 A HA 0.828 5.142 4.320 -0.008 0.000 0.269 1279 A C 0.660 177.999 177.584 -0.408 0.000 1.094 1279 A CA 0.219 52.089 52.037 -0.279 0.000 0.807 1279 A CB 0.566 19.286 19.000 -0.468 0.000 1.047 1279 A HN 0.818 nan 8.150 nan 0.000 0.487 1280 R N -0.399 119.637 120.500 -0.774 0.000 2.787 1280 R HA 0.667 5.002 4.340 -0.008 0.000 0.271 1280 R C -1.708 174.080 176.300 -0.854 0.000 0.993 1280 R CA -0.309 55.326 56.100 -0.776 0.000 0.993 1280 R CB 1.473 31.035 30.300 -1.229 0.000 1.155 1280 R HN 0.617 nan 8.270 nan 0.000 0.486 1281 F N -0.579 119.284 119.950 -0.144 0.000 2.551 1281 F HA 0.681 5.201 4.527 -0.011 0.000 0.316 1281 F C 0.679 176.436 175.800 -0.071 0.000 1.089 1281 F CA -0.478 57.270 58.000 -0.420 0.000 0.915 1281 F CB 2.561 40.740 39.000 -1.369 0.000 1.186 1281 F HN 0.636 nan 8.300 nan 0.000 0.456 1282 G N 1.157 110.048 108.800 0.151 0.000 2.782 1282 G HA2 0.471 4.425 3.960 -0.008 0.000 0.304 1282 G HA3 0.471 4.425 3.960 -0.008 0.000 0.304 1282 G C -0.328 174.727 174.900 0.257 0.000 1.315 1282 G CA -0.857 44.309 45.100 0.110 0.000 0.791 1282 G HN 0.562 nan 8.290 nan 0.000 0.519 1283 L N 0.105 121.307 121.223 -0.033 0.000 2.509 1283 L HA 0.276 4.611 4.340 -0.008 0.000 0.222 1283 L C 2.548 179.456 176.870 0.063 0.000 1.123 1283 L CA 1.343 56.225 54.840 0.069 0.000 0.856 1283 L CB 0.052 42.072 42.059 -0.064 0.000 0.985 1283 L HN 0.655 nan 8.230 nan 0.000 0.456 1284 S N -0.183 115.518 115.700 0.002 0.000 2.603 1284 S HA 0.110 4.575 4.470 -0.008 0.000 0.232 1284 S C 1.055 175.685 174.600 0.051 0.000 1.016 1284 S CA -0.027 58.177 58.200 0.008 0.000 0.976 1284 S CB 0.038 63.200 63.200 -0.063 0.000 0.921 1284 S HN 0.309 nan 8.310 nan 0.000 0.516 1285 T N 0.695 115.310 114.554 0.102 0.000 2.916 1285 T HA 0.515 4.860 4.350 -0.008 0.000 0.303 1285 T C 0.219 175.000 174.700 0.135 0.000 1.025 1285 T CA 0.252 62.425 62.100 0.121 0.000 1.142 1285 T CB 0.212 69.152 68.868 0.121 0.000 0.947 1285 T HN 0.639 nan 8.240 nan 0.000 0.544 1286 E N 1.440 121.696 120.200 0.093 0.000 2.502 1286 E HA 0.416 4.761 4.350 -0.008 0.000 0.261 1286 E C 0.790 177.469 176.600 0.133 0.000 0.974 1286 E CA -0.157 56.298 56.400 0.091 0.000 0.936 1286 E CB -0.305 29.429 29.700 0.058 0.000 0.926 1286 E HN 1.222 nan 8.360 nan 0.000 0.459 1287 A N 2.509 125.407 122.820 0.130 0.000 3.077 1287 A HA 0.462 4.777 4.320 -0.008 0.000 0.255 1287 A C 1.358 179.019 177.584 0.128 0.000 1.728 1287 A CA 0.542 52.672 52.037 0.154 0.000 1.383 1287 A CB -1.443 17.628 19.000 0.120 0.000 1.097 1287 A HN 1.117 nan 8.150 nan 0.000 0.634 1288 N N 0.085 118.867 118.700 0.136 0.000 2.322 1288 N HA 0.369 5.104 4.740 -0.008 0.000 0.194 1288 N C 1.488 177.072 175.510 0.123 0.000 1.126 1288 N CA 0.767 53.882 53.050 0.108 0.000 0.845 1288 N CB -0.215 38.323 38.487 0.085 0.000 0.976 1288 N HN 1.762 nan 8.380 nan 0.000 0.475 1289 G N -2.060 106.836 108.800 0.160 0.000 2.195 1289 G HA2 0.144 4.099 3.960 -0.008 0.000 0.246 1289 G HA3 0.144 4.099 3.960 -0.008 0.000 0.246 1289 G C 0.551 175.561 174.900 0.183 0.000 0.984 1289 G CA 0.456 45.646 45.100 0.149 0.000 0.633 1289 G HN 1.619 nan 8.290 nan 0.000 0.525 1290 A N 0.051 123.020 122.820 0.248 0.000 2.483 1290 A HA 0.617 4.932 4.320 -0.008 0.000 0.238 1290 A C 0.475 178.255 177.584 0.327 0.000 1.070 1290 A CA 0.842 53.065 52.037 0.310 0.000 0.770 1290 A CB 0.340 19.570 19.000 0.383 0.000 1.008 1290 A HN 0.499 nan 8.150 nan 0.000 0.497 1291 K N 2.048 122.553 120.400 0.175 0.000 2.468 1291 K HA 0.483 4.798 4.320 -0.008 0.000 0.252 1291 K C -2.848 173.671 176.600 -0.135 0.000 0.932 1291 K CA -1.689 54.556 56.287 -0.071 0.000 0.794 1291 K CB 2.188 34.702 32.500 0.023 0.000 1.241 1291 K HN 0.573 nan 8.250 nan 0.000 0.428 1292 P HA 0.028 nan 4.420 nan 0.000 0.274 1292 P C -0.841 176.470 177.300 0.018 0.000 1.237 1292 P CA -0.273 62.758 63.100 -0.115 0.000 0.793 1292 P CB 0.457 32.070 31.700 -0.144 0.000 0.977 1293 Q N 0.250 120.089 119.800 0.065 0.000 2.286 1293 Q HA 0.423 4.758 4.340 -0.008 0.000 0.265 1293 Q C 0.113 176.122 176.000 0.015 0.000 1.080 1293 Q CA -0.076 55.746 55.803 0.031 0.000 0.906 1293 Q CB -0.322 28.427 28.738 0.017 0.000 1.227 1293 Q HN 0.453 nan 8.270 nan 0.000 0.409 1294 S N 1.822 117.520 115.700 -0.004 0.000 2.446 1294 S HA 0.464 4.928 4.470 -0.008 0.000 0.230 1294 S C -1.193 173.327 174.600 -0.133 0.000 1.051 1294 S CA -0.297 57.871 58.200 -0.054 0.000 1.113 1294 S CB 0.572 63.788 63.200 0.027 0.000 1.184 1294 S HN 0.729 nan 8.310 nan 0.000 0.435 1295 V N 4.532 124.357 119.914 -0.148 0.000 2.481 1295 V HA 0.518 4.633 4.120 -0.008 0.000 0.286 1295 V C -0.313 175.636 176.094 -0.241 0.000 1.042 1295 V CA -0.566 61.670 62.300 -0.107 0.000 0.928 1295 V CB 1.100 32.898 31.823 -0.041 0.000 0.986 1295 V HN 0.837 nan 8.190 nan 0.000 0.462 1296 W N 4.679 125.980 121.300 0.002 0.000 2.287 1296 W HA 0.539 5.190 4.660 -0.014 0.000 0.313 1296 W C -0.253 176.209 176.519 -0.094 0.000 1.267 1296 W CA -0.367 56.959 57.345 -0.032 0.000 1.201 1296 W CB 0.618 30.125 29.460 0.078 0.000 1.196 1296 W HN 0.229 nan 8.180 nan 0.000 0.536 1297 I N 2.863 123.377 120.570 -0.094 0.000 2.433 1297 I HA 0.180 4.345 4.170 -0.008 0.000 0.292 1297 I C 0.035 176.028 176.117 -0.207 0.000 1.001 1297 I CA -1.549 59.596 61.300 -0.258 0.000 1.119 1297 I CB 1.354 38.914 38.000 -0.732 0.000 1.289 1297 I HN 0.464 nan 8.210 nan 0.000 0.438 1298 E N 6.224 126.324 120.200 -0.168 0.000 2.301 1298 E HA 0.406 4.751 4.350 -0.008 0.000 0.275 1298 E C -0.826 175.517 176.600 -0.429 0.000 1.030 1298 E CA -0.559 55.567 56.400 -0.457 0.000 0.852 1298 E CB 1.034 30.520 29.700 -0.357 0.000 1.060 1298 E HN 0.354 nan 8.360 nan 0.000 0.401 1299 R N 2.167 122.251 120.500 -0.694 0.000 2.725 1299 R HA 0.437 4.772 4.340 -0.008 0.000 0.277 1299 R C -1.264 174.660 176.300 -0.628 0.000 0.987 1299 R CA -0.756 54.954 56.100 -0.650 0.000 0.901 1299 R CB 2.202 32.031 30.300 -0.784 0.000 1.207 1299 R HN 0.523 nan 8.270 nan 0.000 0.463 1300 T N 1.152 115.465 114.554 -0.402 0.000 2.881 1300 T HA 0.428 4.773 4.350 -0.008 0.000 0.291 1300 T C -0.694 173.882 174.700 -0.207 0.000 0.990 1300 T CA -0.502 61.446 62.100 -0.253 0.000 0.976 1300 T CB 1.800 70.551 68.868 -0.194 0.000 0.970 1300 T HN 0.143 nan 8.240 nan 0.000 0.438 1301 V N 3.391 123.244 119.914 -0.102 0.000 2.487 1301 V HA 0.357 4.472 4.120 -0.008 0.000 0.298 1301 V C -0.474 175.615 176.094 -0.009 0.000 1.028 1301 V CA -1.067 61.193 62.300 -0.067 0.000 0.860 1301 V CB 1.950 33.791 31.823 0.030 0.000 0.991 1301 V HN 0.799 nan 8.190 nan 0.000 0.427 1302 D N 4.421 124.819 120.400 -0.004 0.000 2.389 1302 D HA 0.350 4.985 4.640 -0.008 0.000 0.247 1302 D C -0.261 176.065 176.300 0.044 0.000 1.128 1302 D CA 0.298 54.309 54.000 0.017 0.000 0.884 1302 D CB 1.199 42.008 40.800 0.016 0.000 1.194 1302 D HN 0.307 nan 8.370 nan 0.000 0.441 1303 L N 4.087 125.339 121.223 0.049 0.000 2.296 1303 L HA 0.354 4.689 4.340 -0.008 0.000 0.286 1303 L C -2.073 174.827 176.870 0.049 0.000 1.023 1303 L CA -1.932 52.946 54.840 0.063 0.000 0.812 1303 L CB 1.304 43.414 42.059 0.085 0.000 1.223 1303 L HN 0.072 nan 8.230 nan 0.000 0.421 1304 P HA 0.051 nan 4.420 nan 0.000 0.268 1304 P C -0.353 176.962 177.300 0.026 0.000 1.208 1304 P CA -0.333 62.788 63.100 0.035 0.000 0.777 1304 P CB 0.566 32.287 31.700 0.036 0.000 0.875 1305 A N 2.126 124.956 122.820 0.018 0.000 2.540 1305 A HA 0.396 4.711 4.320 -0.008 0.000 0.239 1305 A C 1.528 179.112 177.584 0.001 0.000 1.061 1305 A CA 0.832 52.874 52.037 0.009 0.000 0.758 1305 A CB -1.343 17.661 19.000 0.006 0.000 0.991 1305 A HN 0.909 nan 8.150 nan 0.000 0.502 1306 G N 1.715 110.510 108.800 -0.009 0.000 2.195 1306 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.246 1306 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.246 1306 G C 0.508 175.388 174.900 -0.034 0.000 0.984 1306 G CA 0.388 45.474 45.100 -0.024 0.000 0.633 1306 G HN 1.267 nan 8.290 nan 0.000 0.525 1307 T N 0.578 115.122 114.554 -0.016 0.000 2.866 1307 T HA 0.308 4.653 4.350 -0.008 0.000 0.293 1307 T C 1.331 175.988 174.700 -0.073 0.000 1.005 1307 T CA 1.319 63.412 62.100 -0.013 0.000 1.162 1307 T CB 1.445 70.335 68.868 0.036 0.000 0.968 1307 T HN 0.543 nan 8.240 nan 0.000 0.530 1308 K N 2.308 122.628 120.400 -0.134 0.000 2.344 1308 K HA 0.127 4.442 4.320 -0.008 0.000 0.200 1308 K C -0.611 175.680 176.600 -0.516 0.000 1.132 1308 K CA 0.205 56.282 56.287 -0.349 0.000 0.935 1308 K CB 0.561 32.807 32.500 -0.423 0.000 1.089 1308 K HN 0.587 nan 8.250 nan 0.000 0.496 1309 Y N 0.117 120.416 120.300 -0.002 0.000 2.462 1309 Y HA 0.443 4.987 4.550 -0.009 0.000 0.346 1309 Y C -0.804 175.239 175.900 0.239 0.000 0.976 1309 Y CA -1.155 57.002 58.100 0.094 0.000 1.044 1309 Y CB 2.233 40.794 38.460 0.168 0.000 1.230 1309 Y HN -0.354 nan 8.280 nan 0.000 0.455 1310 V N 2.593 122.749 119.914 0.405 0.000 2.495 1310 V HA 0.864 4.979 4.120 -0.008 0.000 0.298 1310 V C -0.353 175.922 176.094 0.302 0.000 1.031 1310 V CA -0.764 61.743 62.300 0.345 0.000 0.871 1310 V CB 1.339 33.382 31.823 0.367 0.000 0.988 1310 V HN 0.886 nan 8.190 nan 0.000 0.432 1311 A N 4.507 127.382 122.820 0.092 0.000 2.374 1311 A HA 0.924 5.239 4.320 -0.008 0.000 0.317 1311 A C -1.221 176.199 177.584 -0.273 0.000 1.094 1311 A CA -0.433 51.554 52.037 -0.084 0.000 0.765 1311 A CB 1.021 19.695 19.000 -0.542 0.000 1.268 1311 A HN 0.627 nan 8.150 nan 0.000 0.438 1312 F N 0.977 120.889 119.950 -0.064 0.000 2.427 1312 F HA 0.606 5.129 4.527 -0.006 0.000 0.346 1312 F C 0.729 176.547 175.800 0.029 0.000 1.120 1312 F CA -0.222 57.736 58.000 -0.070 0.000 1.033 1312 F CB 1.809 40.625 39.000 -0.307 0.000 1.126 1312 F HN 0.597 nan 8.300 nan 0.000 0.462 1313 R N 3.189 123.828 120.500 0.232 0.000 2.388 1313 R HA 0.222 4.557 4.340 -0.008 0.000 0.314 1313 R C -1.260 175.268 176.300 0.381 0.000 0.959 1313 R CA -0.554 55.571 56.100 0.042 0.000 0.851 1313 R CB 0.755 30.716 30.300 -0.565 0.000 1.168 1313 R HN 0.852 nan 8.270 nan 0.000 0.472 1314 H N 6.028 125.293 119.070 0.324 0.000 2.705 1314 H HA 0.227 4.778 4.556 -0.008 0.000 0.291 1314 H C -1.414 174.058 175.328 0.239 0.000 1.085 1314 H CA -0.228 55.955 56.048 0.226 0.000 1.357 1314 H CB 0.467 30.156 29.762 -0.122 0.000 1.419 1314 H HN 0.730 nan 8.280 nan 0.000 0.462 1315 Y N 2.148 122.486 120.300 0.064 0.000 2.750 1315 Y HA 0.163 4.707 4.550 -0.009 0.000 0.335 1315 Y C -0.490 175.426 175.900 0.027 0.000 1.252 1315 Y CA -1.327 56.751 58.100 -0.037 0.000 1.064 1315 Y CB 0.583 39.027 38.460 -0.027 0.000 1.321 1315 Y HN 0.630 nan 8.280 nan 0.000 0.451 1316 N N -0.129 118.359 118.700 -0.355 0.000 2.754 1316 N HA -0.161 4.574 4.740 -0.008 0.000 0.248 1316 N C -1.190 174.123 175.510 -0.330 0.000 1.093 1316 N CA 1.113 53.847 53.050 -0.527 0.000 0.699 1316 N CB -1.471 36.355 38.487 -1.101 0.000 1.016 1316 N HN 1.131 nan 8.380 nan 0.000 0.552 1317 C N -3.256 115.937 119.300 -0.179 0.000 3.312 1317 C HA 0.901 5.356 4.460 -0.008 0.000 0.332 1317 C C -0.497 174.444 174.990 -0.082 0.000 1.340 1317 C CA -0.420 58.541 59.018 -0.095 0.000 1.265 1317 C CB 1.898 29.639 27.740 0.002 0.000 1.563 1317 C HN 0.624 nan 8.230 nan 0.000 0.471 1318 S N -0.510 115.169 115.700 -0.035 0.000 2.535 1318 S HA 0.616 5.081 4.470 -0.008 0.000 0.272 1318 S C -0.817 173.798 174.600 0.025 0.000 1.149 1318 S CA 0.322 58.513 58.200 -0.015 0.000 0.888 1318 S CB 1.440 64.626 63.200 -0.023 0.000 1.110 1318 S HN 2.048 nan 8.310 nan 0.000 0.463 1319 D N 0.349 120.786 120.400 0.062 0.000 2.723 1319 D HA -0.124 4.511 4.640 -0.008 0.000 0.236 1319 D C 0.109 176.422 176.300 0.022 0.000 1.138 1319 D CA 0.781 54.833 54.000 0.087 0.000 0.676 1319 D CB -0.921 39.914 40.800 0.058 0.000 1.069 1319 D HN 0.432 nan 8.370 nan 0.000 0.430 1320 L N -0.299 120.955 121.223 0.052 0.000 2.611 1320 L HA 0.423 4.758 4.340 -0.008 0.000 0.187 1320 L C 1.864 178.707 176.870 -0.044 0.000 1.334 1320 L CA 0.764 55.622 54.840 0.030 0.000 2.722 1320 L CB -1.126 40.983 42.059 0.085 0.000 2.570 1320 L HN 0.358 nan 8.230 nan 0.000 1.073 1321 N N -2.871 115.832 118.700 0.005 0.000 3.192 1321 N HA 0.027 4.762 4.740 -0.008 0.000 0.293 1321 N C -1.364 174.223 175.510 0.128 0.000 1.008 1321 N CA -0.021 53.064 53.050 0.058 0.000 1.375 1321 N CB 1.124 39.543 38.487 -0.114 0.000 1.032 1321 N HN 0.287 nan 8.380 nan 0.000 1.227 1322 Y N 0.344 120.620 120.300 -0.040 0.000 2.609 1322 Y HA 0.630 5.177 4.550 -0.005 0.000 0.336 1322 Y C -1.542 174.157 175.900 -0.335 0.000 1.129 1322 Y CA -1.134 56.753 58.100 -0.356 0.000 1.040 1322 Y CB 0.819 38.871 38.460 -0.681 0.000 1.310 1322 Y HN 0.013 nan 8.280 nan 0.000 0.460 1323 I N 3.373 123.752 120.570 -0.319 0.000 2.465 1323 I HA 0.601 4.766 4.170 -0.008 0.000 0.291 1323 I C -1.632 174.409 176.117 -0.126 0.000 1.014 1323 I CA -1.010 60.148 61.300 -0.236 0.000 1.093 1323 I CB 1.190 38.908 38.000 -0.469 0.000 1.267 1323 I HN 0.694 nan 8.210 nan 0.000 0.431 1324 L N 7.388 128.622 121.223 0.019 0.000 2.331 1324 L HA 0.617 4.952 4.340 -0.008 0.000 0.275 1324 L C -0.965 175.996 176.870 0.152 0.000 1.022 1324 L CA -0.841 54.026 54.840 0.045 0.000 0.812 1324 L CB 1.747 43.827 42.059 0.035 0.000 1.257 1324 L HN 0.494 nan 8.230 nan 0.000 0.435 1325 L N 1.320 122.626 121.223 0.138 0.000 2.370 1325 L HA 0.693 5.028 4.340 -0.008 0.000 0.266 1325 L C -1.200 175.810 176.870 0.232 0.000 1.002 1325 L CA -0.517 54.407 54.840 0.140 0.000 0.818 1325 L CB 2.267 44.136 42.059 -0.318 0.000 1.325 1325 L HN 0.503 nan 8.230 nan 0.000 0.418 1326 D N -0.159 120.425 120.400 0.306 0.000 2.622 1326 D HA 0.230 4.865 4.640 -0.008 0.000 0.255 1326 D C -1.338 175.082 176.300 0.201 0.000 1.246 1326 D CA -0.051 54.094 54.000 0.242 0.000 0.795 1326 D CB 1.805 42.569 40.800 -0.060 0.000 1.369 1326 D HN 0.525 nan 8.370 nan 0.000 0.425 1327 D N 1.054 121.541 120.400 0.145 0.000 2.737 1327 D HA -0.166 4.469 4.640 -0.008 0.000 0.238 1327 D C -0.271 176.120 176.300 0.150 0.000 1.157 1327 D CA 0.667 54.753 54.000 0.144 0.000 0.694 1327 D CB -1.069 39.860 40.800 0.216 0.000 1.021 1327 D HN 0.365 nan 8.370 nan 0.000 0.420 1328 I N 0.912 121.517 120.570 0.059 0.000 2.308 1328 I HA 0.055 4.220 4.170 -0.008 0.000 0.293 1328 I C 0.971 176.983 176.117 -0.175 0.000 1.078 1328 I CA -0.020 61.278 61.300 -0.003 0.000 1.292 1328 I CB 0.732 38.756 38.000 0.039 0.000 1.423 1328 I HN -0.016 nan 8.210 nan 0.000 0.493 1329 Q N 6.796 126.450 119.800 -0.244 0.000 2.290 1329 Q HA 0.425 4.760 4.340 -0.008 0.000 0.259 1329 Q C -1.504 174.213 176.000 -0.472 0.000 0.941 1329 Q CA -0.662 54.980 55.803 -0.269 0.000 0.912 1329 Q CB 1.145 29.817 28.738 -0.110 0.000 1.244 1329 Q HN 0.459 nan 8.270 nan 0.000 0.441 1330 F N 1.958 121.682 119.950 -0.377 0.000 2.404 1330 F HA 0.275 4.796 4.527 -0.009 0.000 0.354 1330 F C 0.372 176.073 175.800 -0.164 0.000 1.122 1330 F CA -0.478 57.347 58.000 -0.292 0.000 1.080 1330 F CB 1.803 40.505 39.000 -0.497 0.000 1.131 1330 F HN 0.327 nan 8.300 nan 0.000 0.471 1331 T N 5.448 120.041 114.554 0.064 0.000 2.749 1331 T HA 0.238 4.583 4.350 -0.008 0.000 0.295 1331 T C 0.502 175.264 174.700 0.102 0.000 0.936 1331 T CA -0.451 61.688 62.100 0.065 0.000 1.060 1331 T CB 0.391 69.277 68.868 0.031 0.000 0.904 1331 T HN 0.330 nan 8.240 nan 0.000 0.500 1332 M N 4.198 123.862 119.600 0.107 0.000 3.494 1332 M HA 0.409 4.884 4.480 -0.008 0.000 0.213 1332 M C 0.704 177.042 176.300 0.063 0.000 1.255 1332 M CA -0.194 55.166 55.300 0.101 0.000 1.360 1332 M CB -0.437 32.241 32.600 0.130 0.000 1.138 1332 M HN 0.871 nan 8.290 nan 0.000 0.615 1333 G N 0.000 108.830 108.800 0.050 0.000 5.446 1333 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 1333 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1333 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1333 G HN 0.000 nan 8.290 nan 0.000 0.925