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 2r57_1_A DATA FIRST_RESID 174 DATA SEQUENCE AFDWDAYLEE TGSEAAPAKC FKQAQNPPNN DFKIGMKLEA LDPRNVTSTC DATA SEQUENCE IATVVGVLGS RLRLRLDGSD SQNDFWRLVD STEIHAIGHC EKNGGMLQPP DATA SEQUENCE LGFCMNASSW PGYLCKILNN AMVAPEEIFQ PEPPEPEENL FKVGQKLEAV DATA SEQUENCE DKKNPQLICC ATVDAIKDDQ IHVTFDGWRG AFDYWCNYRS RDIFPAGWCA DATA SEQUENCE RSCHPMQPPG 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 174 A HA 0.000 nan 4.320 nan 0.000 0.244 174 A C 0.000 177.640 177.584 0.093 0.000 1.274 174 A CA 0.000 52.088 52.037 0.084 0.000 0.836 174 A CB 0.000 19.037 19.000 0.061 0.000 0.831 175 F N 2.761 122.686 119.950 -0.041 0.000 2.504 175 F HA 0.370 4.893 4.527 -0.007 0.000 0.369 175 F C 0.500 176.235 175.800 -0.109 0.000 1.082 175 F CA 0.270 58.179 58.000 -0.152 0.000 1.216 175 F CB 0.701 39.509 39.000 -0.321 0.000 1.108 175 F HN 0.599 nan 8.300 nan 0.000 0.554 176 D N 6.517 126.452 120.400 -0.774 0.000 2.508 176 D HA -0.030 4.606 4.640 -0.006 0.000 0.224 176 D C 0.597 176.527 176.300 -0.616 0.000 1.171 176 D CA 0.163 53.863 54.000 -0.500 0.000 1.006 176 D CB -0.119 40.476 40.800 -0.342 0.000 1.073 176 D HN 0.701 nan 8.370 nan 0.000 0.513 177 W N 1.639 122.792 121.300 -0.244 0.000 2.358 177 W HA -0.148 4.507 4.660 -0.008 0.000 0.303 177 W C 1.858 178.414 176.519 0.062 0.000 1.208 177 W CA 0.282 57.658 57.345 0.051 0.000 1.274 177 W CB 0.279 29.866 29.460 0.212 0.000 1.138 177 W HN 0.308 nan 8.180 nan 0.000 0.515 178 D N -0.260 120.290 120.400 0.250 0.000 2.117 178 D HA -0.173 4.464 4.640 -0.006 0.000 0.197 178 D C 2.190 178.549 176.300 0.099 0.000 0.987 178 D CA 1.875 55.969 54.000 0.157 0.000 0.829 178 D CB -0.906 39.951 40.800 0.095 0.000 0.961 178 D HN 0.126 nan 8.370 nan 0.000 0.460 179 A N -0.153 122.688 122.820 0.035 0.000 1.930 179 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 179 A C 2.161 179.775 177.584 0.051 0.000 1.175 179 A CA 1.042 53.084 52.037 0.008 0.000 0.627 179 A CB -0.859 18.111 19.000 -0.050 0.000 0.815 179 A HN 0.302 nan 8.150 nan 0.000 0.443 180 Y N 0.463 120.713 120.300 -0.083 0.000 2.220 180 Y HA -0.052 4.495 4.550 -0.006 0.000 0.291 180 Y C 1.879 177.850 175.900 0.118 0.000 1.129 180 Y CA 1.539 59.632 58.100 -0.011 0.000 1.161 180 Y CB -0.278 38.147 38.460 -0.057 0.000 0.997 180 Y HN 0.204 nan 8.280 nan 0.000 0.522 181 L N -0.079 121.241 121.223 0.161 0.000 2.201 181 L HA -0.168 4.169 4.340 -0.006 0.000 0.212 181 L C 2.482 179.352 176.870 0.001 0.000 1.105 181 L CA 1.611 56.502 54.840 0.085 0.000 0.775 181 L CB -0.473 41.708 42.059 0.203 0.000 0.913 181 L HN 0.264 nan 8.230 nan 0.000 0.440 182 E N 0.522 120.731 120.200 0.014 0.000 2.072 182 E HA -0.239 4.108 4.350 -0.006 0.000 0.190 182 E C 2.019 178.598 176.600 -0.035 0.000 0.982 182 E CA 1.280 57.679 56.400 -0.003 0.000 0.803 182 E CB 0.165 29.871 29.700 0.010 0.000 0.755 182 E HN 0.617 nan 8.360 nan 0.000 0.453 183 E N -0.243 119.922 120.200 -0.057 0.000 2.299 183 E HA -0.089 4.258 4.350 -0.006 0.000 0.193 183 E C 1.553 178.087 176.600 -0.110 0.000 0.998 183 E CA 1.415 57.776 56.400 -0.064 0.000 0.851 183 E CB -0.023 29.657 29.700 -0.032 0.000 0.795 183 E HN 0.157 nan 8.360 nan 0.000 0.492 184 T N -2.769 111.666 114.554 -0.199 0.000 3.086 184 T HA 0.299 4.645 4.350 -0.006 0.000 0.250 184 T C 1.370 176.002 174.700 -0.113 0.000 1.074 184 T CA 0.150 62.125 62.100 -0.209 0.000 0.988 184 T CB 0.306 68.929 68.868 -0.408 0.000 0.988 184 T HN 0.334 nan 8.240 nan 0.000 0.530 185 G N 0.984 109.737 108.800 -0.079 0.000 2.338 185 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.296 185 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.296 185 G C -0.060 174.823 174.900 -0.029 0.000 1.040 185 G CA 0.255 45.331 45.100 -0.040 0.000 1.004 185 G HN 0.711 nan 8.290 nan 0.000 0.509 186 S N -0.802 114.884 115.700 -0.024 0.000 2.599 186 S HA 0.665 5.132 4.470 -0.006 0.000 0.294 186 S C -0.177 174.445 174.600 0.037 0.000 1.094 186 S CA -0.864 57.339 58.200 0.005 0.000 0.931 186 S CB 2.178 65.381 63.200 0.004 0.000 1.093 186 S HN 0.446 nan 8.310 nan 0.000 0.488 187 E N 0.715 120.941 120.200 0.044 0.000 2.202 187 E HA 0.634 4.981 4.350 -0.006 0.000 0.272 187 E C -0.694 175.939 176.600 0.056 0.000 0.951 187 E CA -0.811 55.616 56.400 0.045 0.000 0.813 187 E CB 1.652 31.370 29.700 0.029 0.000 1.151 187 E HN 0.651 nan 8.360 nan 0.000 0.398 188 A N 1.703 124.540 122.820 0.029 0.000 2.363 188 A HA 0.543 4.859 4.320 -0.006 0.000 0.270 188 A C 0.037 177.642 177.584 0.035 0.000 1.121 188 A CA -0.335 51.690 52.037 -0.021 0.000 0.800 188 A CB 0.519 19.432 19.000 -0.145 0.000 1.052 188 A HN 0.669 nan 8.150 nan 0.000 0.493 189 A N 4.171 127.059 122.820 0.114 0.000 2.520 189 A HA 0.497 4.814 4.320 -0.006 0.000 0.245 189 A C -2.220 175.467 177.584 0.172 0.000 1.072 189 A CA -0.808 51.324 52.037 0.158 0.000 0.761 189 A CB -0.719 18.466 19.000 0.308 0.000 1.004 189 A HN 0.623 nan 8.150 nan 0.000 0.499 190 P HA 0.198 nan 4.420 nan 0.000 0.269 190 P C 0.960 178.346 177.300 0.144 0.000 1.215 190 P CA 0.498 63.627 63.100 0.050 0.000 0.780 190 P CB 0.732 32.423 31.700 -0.015 0.000 0.898 191 A N 3.988 126.872 122.820 0.107 0.000 1.986 191 A HA -0.261 4.056 4.320 -0.006 0.000 0.220 191 A C 1.799 179.498 177.584 0.192 0.000 1.171 191 A CA 1.982 54.102 52.037 0.138 0.000 0.640 191 A CB -1.155 17.888 19.000 0.072 0.000 0.811 191 A HN 0.711 nan 8.150 nan 0.000 0.451 192 K N -0.684 119.759 120.400 0.072 0.000 2.360 192 K HA -0.128 4.188 4.320 -0.006 0.000 0.201 192 K C 1.609 178.157 176.600 -0.087 0.000 1.046 192 K CA 1.517 57.809 56.287 0.008 0.000 0.945 192 K CB -0.852 31.631 32.500 -0.028 0.000 0.750 192 K HN 0.446 nan 8.250 nan 0.000 0.464 193 C N 0.560 119.720 119.300 -0.233 0.000 2.448 193 C HA 0.150 4.607 4.460 -0.006 0.000 0.280 193 C C 0.722 175.359 174.990 -0.588 0.000 1.398 193 C CA -0.306 58.254 59.018 -0.764 0.000 1.774 193 C CB -1.108 25.567 27.740 -1.775 0.000 1.888 193 C HN 0.297 nan 8.230 nan 0.000 0.519 194 F N 0.545 120.399 119.950 -0.161 0.000 2.422 194 F HA 0.286 4.811 4.527 -0.003 0.000 0.333 194 F C 0.620 176.408 175.800 -0.020 0.000 1.095 194 F CA -0.698 57.285 58.000 -0.028 0.000 1.038 194 F CB 0.694 39.644 39.000 -0.084 0.000 1.156 194 F HN -0.204 nan 8.300 nan 0.000 0.483 195 K N 3.406 123.893 120.400 0.146 0.000 2.278 195 K HA 0.152 4.469 4.320 -0.006 0.000 0.237 195 K C -0.850 175.767 176.600 0.028 0.000 1.229 195 K CA -0.090 56.240 56.287 0.071 0.000 1.155 195 K CB -0.193 32.317 32.500 0.017 0.000 1.590 195 K HN 0.524 nan 8.250 nan 0.000 0.290 196 Q N 0.721 120.554 119.800 0.055 0.000 2.416 196 Q HA 0.376 4.712 4.340 -0.006 0.000 0.281 196 Q C -0.948 175.150 176.000 0.165 0.000 1.067 196 Q CA -0.802 55.013 55.803 0.020 0.000 0.809 196 Q CB 1.951 30.527 28.738 -0.271 0.000 1.418 196 Q HN 0.494 nan 8.270 nan 0.000 0.411 197 A N 1.238 124.227 122.820 0.282 0.000 2.425 197 A HA 0.069 4.386 4.320 -0.006 0.000 0.242 197 A C 1.074 178.860 177.584 0.336 0.000 1.077 197 A CA 0.210 52.414 52.037 0.279 0.000 0.781 197 A CB 0.273 19.437 19.000 0.275 0.000 1.020 197 A HN 0.774 nan 8.150 nan 0.000 0.494 198 Q N 0.401 120.329 119.800 0.214 0.000 2.077 198 Q HA -0.151 4.186 4.340 -0.006 0.000 0.206 198 Q C -0.144 175.954 176.000 0.164 0.000 0.989 198 Q CA 1.253 57.163 55.803 0.178 0.000 0.853 198 Q CB -0.135 28.666 28.738 0.105 0.000 0.907 198 Q HN 0.743 nan 8.270 nan 0.000 0.418 199 N N 0.836 119.600 118.700 0.107 0.000 2.362 199 N HA 0.302 5.039 4.740 -0.006 0.000 0.298 199 N C -2.706 172.770 175.510 -0.056 0.000 1.048 199 N CA -1.733 51.304 53.050 -0.021 0.000 0.858 199 N CB 1.263 39.732 38.487 -0.031 0.000 1.218 199 N HN -0.138 nan 8.380 nan 0.000 0.488 200 P HA 0.085 nan 4.420 nan 0.000 0.261 200 P C -2.275 174.942 177.300 -0.138 0.000 1.183 200 P CA -0.478 62.304 63.100 -0.530 0.000 0.761 200 P CB -0.219 30.860 31.700 -1.036 0.000 0.785 201 P HA 0.033 nan 4.420 nan 0.000 0.271 201 P C -0.315 177.012 177.300 0.045 0.000 1.216 201 P CA 0.106 63.255 63.100 0.082 0.000 0.776 201 P CB 0.603 32.400 31.700 0.162 0.000 0.881 202 N N 2.174 120.896 118.700 0.036 0.000 2.458 202 N HA -0.008 4.729 4.740 -0.006 0.000 0.258 202 N C 0.313 175.863 175.510 0.068 0.000 1.219 202 N CA 0.018 53.085 53.050 0.028 0.000 0.902 202 N CB 0.158 38.654 38.487 0.015 0.000 1.076 202 N HN 0.396 nan 8.380 nan 0.000 0.455 203 N N 1.892 120.634 118.700 0.069 0.000 2.558 203 N HA 0.127 4.864 4.740 -0.006 0.000 0.242 203 N C -1.024 174.547 175.510 0.103 0.000 0.979 203 N CA -0.370 52.758 53.050 0.130 0.000 0.931 203 N CB 0.677 39.233 38.487 0.115 0.000 1.122 203 N HN 0.472 nan 8.380 nan 0.000 0.508 204 D N 2.401 122.848 120.400 0.077 0.000 2.402 204 D HA 0.075 4.711 4.640 -0.006 0.000 0.216 204 D C -0.134 176.103 176.300 -0.104 0.000 1.128 204 D CA 0.019 53.994 54.000 -0.041 0.000 0.833 204 D CB 0.213 40.944 40.800 -0.115 0.000 0.971 204 D HN 0.381 nan 8.370 nan 0.000 0.503 205 F N 1.683 121.570 119.950 -0.104 0.000 2.459 205 F HA 0.153 4.676 4.527 -0.007 0.000 0.346 205 F C 1.246 176.999 175.800 -0.079 0.000 1.128 205 F CA 0.019 57.947 58.000 -0.120 0.000 1.268 205 F CB 0.753 39.659 39.000 -0.157 0.000 1.161 205 F HN -0.484 nan 8.300 nan 0.000 0.583 206 K N 3.229 123.683 120.400 0.090 0.000 2.259 206 K HA 0.458 4.775 4.320 -0.006 0.000 0.249 206 K C -0.511 176.114 176.600 0.042 0.000 0.942 206 K CA -0.791 55.522 56.287 0.043 0.000 0.816 206 K CB 2.127 34.629 32.500 0.004 0.000 1.155 206 K HN 0.502 nan 8.250 nan 0.000 0.428 207 I N 1.368 121.947 120.570 0.015 0.000 2.752 207 I HA -0.065 4.102 4.170 -0.006 0.000 0.289 207 I C 1.391 177.508 176.117 -0.000 0.000 1.197 207 I CA 1.528 62.824 61.300 -0.006 0.000 1.432 207 I CB 0.004 37.993 38.000 -0.019 0.000 1.359 207 I HN 0.995 nan 8.210 nan 0.000 0.571 208 G N 4.972 113.770 108.800 -0.002 0.000 2.238 208 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.217 208 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.217 208 G C 0.372 175.287 174.900 0.025 0.000 0.996 208 G CA -0.541 44.563 45.100 0.007 0.000 0.632 208 G HN 0.476 nan 8.290 nan 0.000 0.503 209 M N 1.643 121.270 119.600 0.044 0.000 2.239 209 M HA 0.288 4.764 4.480 -0.006 0.000 0.348 209 M C 0.554 176.912 176.300 0.097 0.000 1.239 209 M CA 0.693 56.038 55.300 0.075 0.000 1.114 209 M CB 0.546 33.212 32.600 0.110 0.000 1.641 209 M HN 0.082 nan 8.290 nan 0.000 0.453 210 K N 4.507 124.971 120.400 0.108 0.000 2.123 210 K HA 0.726 5.043 4.320 -0.006 0.000 0.259 210 K C -0.825 175.893 176.600 0.196 0.000 0.960 210 K CA -0.800 55.563 56.287 0.126 0.000 0.872 210 K CB 1.565 34.124 32.500 0.099 0.000 1.079 210 K HN 0.457 nan 8.250 nan 0.000 0.440 211 L N -1.648 119.703 121.223 0.213 0.000 2.669 211 L HA 0.547 4.883 4.340 -0.006 0.000 0.255 211 L C -1.027 175.978 176.870 0.224 0.000 1.123 211 L CA -0.956 54.059 54.840 0.292 0.000 0.941 211 L CB 0.615 42.960 42.059 0.477 0.000 1.552 211 L HN 0.597 nan 8.230 nan 0.000 0.394 212 E N 0.460 120.793 120.200 0.222 0.000 2.166 212 E HA 0.787 5.134 4.350 -0.006 0.000 0.275 212 E C -0.811 175.916 176.600 0.210 0.000 0.941 212 E CA -0.652 55.867 56.400 0.198 0.000 0.784 212 E CB 2.188 31.998 29.700 0.182 0.000 1.115 212 E HN 0.831 nan 8.360 nan 0.000 0.399 213 A N 3.366 126.310 122.820 0.207 0.000 2.475 213 A HA 0.492 4.808 4.320 -0.006 0.000 0.301 213 A C -0.829 176.846 177.584 0.152 0.000 1.059 213 A CA -0.760 51.408 52.037 0.219 0.000 0.710 213 A CB 0.925 20.130 19.000 0.342 0.000 1.288 213 A HN 0.585 nan 8.150 nan 0.000 0.408 214 L N 1.773 123.058 121.223 0.104 0.000 2.455 214 L HA 0.111 4.448 4.340 -0.006 0.000 0.272 214 L C 0.085 176.896 176.870 -0.099 0.000 1.174 214 L CA -0.350 54.497 54.840 0.012 0.000 0.869 214 L CB 0.442 42.501 42.059 0.001 0.000 1.130 214 L HN 0.743 nan 8.230 nan 0.000 0.474 215 D N 5.790 126.118 120.400 -0.119 0.000 2.382 215 D HA 0.059 4.696 4.640 -0.006 0.000 0.259 215 D C -1.625 174.504 176.300 -0.285 0.000 1.224 215 D CA -1.774 52.100 54.000 -0.210 0.000 0.894 215 D CB 1.437 42.154 40.800 -0.137 0.000 1.127 215 D HN 0.204 nan 8.370 nan 0.000 0.487 216 P HA -0.077 nan 4.420 nan 0.000 0.219 216 P C 0.810 177.983 177.300 -0.213 0.000 1.146 216 P CA 1.044 63.922 63.100 -0.370 0.000 0.808 216 P CB 0.239 31.633 31.700 -0.509 0.000 0.779 217 R N -1.992 118.397 120.500 -0.186 0.000 2.299 217 R HA 0.116 4.452 4.340 -0.006 0.000 0.197 217 R C 0.372 176.612 176.300 -0.101 0.000 0.971 217 R CA 0.360 56.390 56.100 -0.117 0.000 1.030 217 R CB -0.277 29.968 30.300 -0.091 0.000 0.932 217 R HN 0.075 nan 8.270 nan 0.000 0.477 218 N N -0.341 118.290 118.700 -0.114 0.000 2.793 218 N HA -0.018 4.719 4.740 -0.006 0.000 0.251 218 N C 0.212 175.666 175.510 -0.093 0.000 1.308 218 N CA -0.221 52.772 53.050 -0.094 0.000 0.781 218 N CB 1.503 39.936 38.487 -0.090 0.000 1.439 218 N HN -0.095 nan 8.380 nan 0.000 0.562 219 V N 0.513 120.377 119.914 -0.083 0.000 3.383 219 V HA -0.034 4.083 4.120 -0.006 0.000 0.272 219 V C 1.875 177.941 176.094 -0.047 0.000 1.181 219 V CA 1.757 64.014 62.300 -0.071 0.000 1.171 219 V CB -1.395 30.391 31.823 -0.062 0.000 0.800 219 V HN 0.691 nan 8.190 nan 0.000 0.515 220 T N -2.683 111.842 114.554 -0.049 0.000 3.023 220 T HA 0.046 4.392 4.350 -0.006 0.000 0.266 220 T C 1.052 175.728 174.700 -0.041 0.000 1.093 220 T CA 0.926 63.002 62.100 -0.039 0.000 1.129 220 T CB -0.338 68.505 68.868 -0.042 0.000 0.899 220 T HN 0.468 nan 8.240 nan 0.000 0.491 221 S N 1.735 117.400 115.700 -0.057 0.000 2.499 221 S HA 0.475 4.942 4.470 -0.006 0.000 0.279 221 S C -0.148 174.432 174.600 -0.033 0.000 1.219 221 S CA -0.629 57.532 58.200 -0.064 0.000 1.062 221 S CB 1.246 64.380 63.200 -0.110 0.000 0.978 221 S HN 0.433 nan 8.310 nan 0.000 0.489 222 T N 3.343 117.894 114.554 -0.004 0.000 2.767 222 T HA 0.467 4.813 4.350 -0.006 0.000 0.288 222 T C -0.235 174.494 174.700 0.049 0.000 0.963 222 T CA -0.374 61.753 62.100 0.044 0.000 1.019 222 T CB 0.031 68.944 68.868 0.075 0.000 0.923 222 T HN 0.623 nan 8.240 nan 0.000 0.468 223 C N 3.218 122.565 119.300 0.078 0.000 2.779 223 C HA 0.562 5.019 4.460 -0.006 0.000 0.314 223 C C 0.002 175.096 174.990 0.173 0.000 1.231 223 C CA -1.201 57.879 59.018 0.102 0.000 1.652 223 C CB 1.111 28.880 27.740 0.048 0.000 2.198 223 C HN 0.681 nan 8.230 nan 0.000 0.483 224 I N 2.618 123.321 120.570 0.222 0.000 2.471 224 I HA 0.405 4.571 4.170 -0.006 0.000 0.286 224 I C 0.649 176.888 176.117 0.203 0.000 1.079 224 I CA 0.630 62.059 61.300 0.215 0.000 1.398 224 I CB -0.146 37.994 38.000 0.234 0.000 1.403 224 I HN 0.844 nan 8.210 nan 0.000 0.530 225 A N 5.698 128.622 122.820 0.174 0.000 2.380 225 A HA 0.830 5.147 4.320 -0.006 0.000 0.315 225 A C -0.203 177.426 177.584 0.075 0.000 1.101 225 A CA -0.457 51.657 52.037 0.129 0.000 0.771 225 A CB 1.364 20.438 19.000 0.123 0.000 1.287 225 A HN 0.639 nan 8.150 nan 0.000 0.436 226 T N 0.989 115.553 114.554 0.017 0.000 2.829 226 T HA 0.450 4.797 4.350 -0.006 0.000 0.280 226 T C -0.288 174.359 174.700 -0.088 0.000 0.999 226 T CA -0.357 61.741 62.100 -0.003 0.000 0.983 226 T CB 1.384 70.260 68.868 0.013 0.000 0.968 226 T HN 0.480 nan 8.240 nan 0.000 0.446 227 V N 4.403 124.273 119.914 -0.072 0.000 2.425 227 V HA 0.044 4.160 4.120 -0.006 0.000 0.276 227 V C 1.450 177.467 176.094 -0.130 0.000 1.017 227 V CA 0.257 62.476 62.300 -0.135 0.000 1.062 227 V CB 0.301 32.089 31.823 -0.059 0.000 0.997 227 V HN 0.875 nan 8.190 nan 0.000 0.476 228 V N 2.103 121.895 119.914 -0.203 0.000 3.643 228 V HA 0.704 4.821 4.120 -0.006 0.000 0.280 228 V C 0.731 176.722 176.094 -0.173 0.000 1.351 228 V CA 0.689 62.892 62.300 -0.163 0.000 1.073 228 V CB 0.072 31.799 31.823 -0.160 0.000 0.863 228 V HN 0.861 nan 8.190 nan 0.000 0.436 229 G N -0.798 107.861 108.800 -0.235 0.000 2.632 229 G HA2 0.592 4.549 3.960 -0.006 0.000 0.292 229 G HA3 0.592 4.549 3.960 -0.006 0.000 0.292 229 G C -1.936 172.869 174.900 -0.159 0.000 1.465 229 G CA -0.350 44.642 45.100 -0.179 0.000 0.824 229 G HN 0.265 nan 8.290 nan 0.000 0.509 230 V N 0.549 120.452 119.914 -0.017 0.000 2.760 230 V HA 0.783 4.899 4.120 -0.006 0.000 0.309 230 V C -1.115 175.069 176.094 0.151 0.000 1.077 230 V CA -0.731 61.601 62.300 0.054 0.000 0.910 230 V CB 1.817 33.663 31.823 0.040 0.000 1.008 230 V HN 0.807 nan 8.190 nan 0.000 0.424 231 L N 4.233 125.602 121.223 0.243 0.000 2.528 231 L HA 0.813 5.150 4.340 -0.006 0.000 0.267 231 L C 0.472 177.464 176.870 0.203 0.000 0.961 231 L CA 1.299 56.238 54.840 0.165 0.000 0.866 231 L CB 1.383 43.509 42.059 0.111 0.000 1.248 231 L HN 1.003 nan 8.230 nan 0.000 0.404 232 G N 3.346 112.213 108.800 0.112 0.000 2.651 232 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.315 232 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.315 232 G C 0.654 175.624 174.900 0.116 0.000 1.258 232 G CA 0.433 45.603 45.100 0.117 0.000 1.002 232 G HN 0.738 nan 8.290 nan 0.000 0.551 233 S N 1.785 117.561 115.700 0.127 0.000 2.710 233 S HA 0.266 4.733 4.470 -0.006 0.000 0.224 233 S C 0.982 175.689 174.600 0.177 0.000 0.948 233 S CA 0.412 58.698 58.200 0.144 0.000 0.949 233 S CB -0.083 63.225 63.200 0.181 0.000 0.778 233 S HN 0.538 nan 8.310 nan 0.000 0.498 234 R N 0.663 121.291 120.500 0.213 0.000 2.787 234 R HA 0.647 4.984 4.340 -0.006 0.000 0.271 234 R C -0.972 175.432 176.300 0.173 0.000 0.993 234 R CA -0.679 55.571 56.100 0.250 0.000 0.993 234 R CB 1.175 31.728 30.300 0.421 0.000 1.155 234 R HN 0.139 nan 8.270 nan 0.000 0.486 235 L N 1.437 122.684 121.223 0.041 0.000 2.341 235 L HA 0.544 4.881 4.340 -0.006 0.000 0.278 235 L C 0.066 176.671 176.870 -0.441 0.000 1.005 235 L CA -0.828 53.885 54.840 -0.212 0.000 0.818 235 L CB 1.952 43.764 42.059 -0.412 0.000 1.259 235 L HN 0.387 nan 8.230 nan 0.000 0.418 236 R N 3.495 123.481 120.500 -0.856 0.000 2.221 236 R HA 0.650 4.986 4.340 -0.006 0.000 0.327 236 R C -1.386 174.412 176.300 -0.838 0.000 1.033 236 R CA -0.390 54.872 56.100 -1.396 0.000 0.887 236 R CB 0.642 29.933 30.300 -1.680 0.000 1.057 236 R HN 0.602 nan 8.270 nan 0.000 0.455 237 L N 4.132 124.797 121.223 -0.930 0.000 2.342 237 L HA 0.615 4.952 4.340 -0.006 0.000 0.271 237 L C -0.138 176.318 176.870 -0.690 0.000 1.008 237 L CA -0.958 53.376 54.840 -0.843 0.000 0.818 237 L CB 2.073 43.421 42.059 -1.185 0.000 1.296 237 L HN 0.575 nan 8.230 nan 0.000 0.427 238 R N 2.313 122.619 120.500 -0.323 0.000 2.575 238 R HA 0.581 4.918 4.340 -0.006 0.000 0.293 238 R C -1.509 174.827 176.300 0.061 0.000 0.983 238 R CA -0.691 55.364 56.100 -0.076 0.000 0.887 238 R CB 1.559 31.825 30.300 -0.057 0.000 1.184 238 R HN 0.575 nan 8.270 nan 0.000 0.445 239 L N 3.784 125.119 121.223 0.187 0.000 2.319 239 L HA 0.220 4.557 4.340 -0.006 0.000 0.280 239 L C -0.231 176.757 176.870 0.197 0.000 1.099 239 L CA -0.395 54.568 54.840 0.204 0.000 0.828 239 L CB 0.906 43.088 42.059 0.205 0.000 1.150 239 L HN 0.606 nan 8.230 nan 0.000 0.442 240 D N 2.532 123.071 120.400 0.230 0.000 2.525 240 D HA 0.243 4.879 4.640 -0.006 0.000 0.235 240 D C 1.119 177.674 176.300 0.425 0.000 1.137 240 D CA 1.595 55.780 54.000 0.309 0.000 0.868 240 D CB 0.670 41.667 40.800 0.328 0.000 1.180 240 D HN 0.810 nan 8.370 nan 0.000 0.465 241 G N 1.217 110.288 108.800 0.452 0.000 2.155 241 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.257 241 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.257 241 G C 0.819 175.881 174.900 0.270 0.000 0.983 241 G CA 0.925 46.264 45.100 0.400 0.000 0.676 241 G HN 0.653 nan 8.290 nan 0.000 0.528 242 S N -0.224 115.600 115.700 0.205 0.000 3.798 242 S HA 0.716 5.182 4.470 -0.006 0.000 0.185 242 S C 0.214 174.859 174.600 0.075 0.000 0.882 242 S CA 0.884 59.162 58.200 0.129 0.000 1.488 242 S CB 0.843 64.116 63.200 0.122 0.000 0.639 242 S HN 1.107 nan 8.310 nan 0.000 0.687 243 D N -0.785 119.656 120.400 0.067 0.000 2.610 243 D HA 0.510 5.146 4.640 -0.006 0.000 0.271 243 D C -0.140 176.187 176.300 0.046 0.000 1.174 243 D CA -0.197 53.830 54.000 0.045 0.000 0.949 243 D CB 1.183 42.000 40.800 0.028 0.000 1.430 243 D HN 0.417 nan 8.370 nan 0.000 0.467 244 S N -1.283 114.436 115.700 0.032 0.000 2.577 244 S HA 0.026 4.493 4.470 -0.006 0.000 0.219 244 S C 0.541 175.156 174.600 0.024 0.000 0.962 244 S CA -0.276 57.938 58.200 0.024 0.000 0.921 244 S CB -0.122 63.088 63.200 0.016 0.000 0.789 244 S HN 0.391 nan 8.310 nan 0.000 0.497 245 Q N 1.343 121.161 119.800 0.030 0.000 2.282 245 Q HA 0.338 4.674 4.340 -0.006 0.000 0.206 245 Q C -0.039 175.987 176.000 0.044 0.000 0.878 245 Q CA 0.137 55.959 55.803 0.030 0.000 0.944 245 Q CB 0.054 28.805 28.738 0.021 0.000 1.100 245 Q HN 0.563 nan 8.270 nan 0.000 0.509 246 N N 1.304 120.041 118.700 0.062 0.000 2.451 246 N HA 0.072 4.809 4.740 -0.006 0.000 0.271 246 N C -0.867 174.742 175.510 0.165 0.000 1.410 246 N CA -0.062 53.042 53.050 0.090 0.000 0.884 246 N CB 1.058 39.587 38.487 0.069 0.000 1.332 246 N HN 0.062 nan 8.380 nan 0.000 0.498 247 D N 1.267 121.736 120.400 0.114 0.000 2.378 247 D HA 0.142 4.778 4.640 -0.006 0.000 0.238 247 D C 0.228 176.630 176.300 0.171 0.000 1.180 247 D CA 0.703 54.736 54.000 0.055 0.000 0.895 247 D CB 0.510 41.240 40.800 -0.118 0.000 1.192 247 D HN 0.182 nan 8.370 nan 0.000 0.438 248 F N -1.807 118.059 119.950 -0.141 0.000 2.626 248 F HA 0.702 5.227 4.527 -0.004 0.000 0.311 248 F C -1.656 174.045 175.800 -0.165 0.000 1.088 248 F CA -1.571 56.404 58.000 -0.041 0.000 0.949 248 F CB 0.888 39.894 39.000 0.009 0.000 1.322 248 F HN 0.143 nan 8.300 nan 0.000 0.461 249 W N 2.289 123.643 121.300 0.090 0.000 2.532 249 W HA 0.769 5.424 4.660 -0.008 0.000 0.321 249 W C -0.495 176.063 176.519 0.066 0.000 1.037 249 W CA -0.492 56.857 57.345 0.006 0.000 1.220 249 W CB 1.712 31.203 29.460 0.051 0.000 1.361 249 W HN 0.267 nan 8.180 nan 0.000 0.468 250 R N 3.054 123.660 120.500 0.178 0.000 2.686 250 R HA 0.511 4.848 4.340 -0.006 0.000 0.283 250 R C -0.675 175.687 176.300 0.103 0.000 0.978 250 R CA -1.346 54.840 56.100 0.144 0.000 0.897 250 R CB 1.857 32.208 30.300 0.084 0.000 1.192 250 R HN 0.536 nan 8.270 nan 0.000 0.457 251 L N 1.636 122.942 121.223 0.138 0.000 2.467 251 L HA 0.031 4.368 4.340 -0.006 0.000 0.270 251 L C 2.029 178.922 176.870 0.038 0.000 1.205 251 L CA -0.184 54.739 54.840 0.138 0.000 0.828 251 L CB 0.652 42.839 42.059 0.213 0.000 1.101 251 L HN 0.520 nan 8.230 nan 0.000 0.479 252 V N -1.741 118.187 119.914 0.023 0.000 2.867 252 V HA -0.150 3.967 4.120 -0.006 0.000 0.260 252 V C 1.015 177.177 176.094 0.113 0.000 1.099 252 V CA 1.550 63.836 62.300 -0.023 0.000 1.122 252 V CB -0.876 31.000 31.823 0.088 0.000 0.708 252 V HN 1.000 nan 8.190 nan 0.000 0.490 253 D N -0.128 120.353 120.400 0.136 0.000 2.463 253 D HA 0.173 4.809 4.640 -0.006 0.000 0.224 253 D C 0.793 177.154 176.300 0.102 0.000 1.174 253 D CA 0.190 54.276 54.000 0.144 0.000 0.829 253 D CB 0.027 40.924 40.800 0.161 0.000 0.993 253 D HN 0.410 nan 8.370 nan 0.000 0.497 254 S N 0.070 115.817 115.700 0.078 0.000 2.564 254 S HA 0.176 4.643 4.470 -0.006 0.000 0.278 254 S C 1.407 175.997 174.600 -0.016 0.000 1.333 254 S CA 0.058 58.284 58.200 0.043 0.000 1.048 254 S CB 0.719 63.948 63.200 0.049 0.000 0.900 254 S HN 0.340 nan 8.310 nan 0.000 0.505 255 T N 1.454 115.995 114.554 -0.021 0.000 3.148 255 T HA 0.210 4.557 4.350 -0.006 0.000 0.253 255 T C 0.753 175.404 174.700 -0.082 0.000 1.134 255 T CA 0.222 62.283 62.100 -0.065 0.000 1.051 255 T CB -0.174 68.712 68.868 0.031 0.000 0.959 255 T HN 0.757 nan 8.240 nan 0.000 0.525 256 E N 1.110 121.281 120.200 -0.047 0.000 2.474 256 E HA 0.275 4.621 4.350 -0.006 0.000 0.195 256 E C 0.554 177.161 176.600 0.012 0.000 1.039 256 E CA -0.079 56.335 56.400 0.024 0.000 0.881 256 E CB 0.233 29.968 29.700 0.059 0.000 0.970 256 E HN 0.771 nan 8.360 nan 0.000 0.486 257 I N -2.242 118.236 120.570 -0.154 0.000 2.689 257 I HA 0.585 4.752 4.170 -0.006 0.000 0.299 257 I C -0.841 174.991 176.117 -0.474 0.000 1.059 257 I CA -1.041 60.222 61.300 -0.061 0.000 1.055 257 I CB 1.650 39.730 38.000 0.134 0.000 1.243 257 I HN -0.209 nan 8.210 nan 0.000 0.425 258 H N 2.515 121.503 119.070 -0.136 0.000 3.017 258 H HA 0.715 5.268 4.556 -0.005 0.000 0.346 258 H C -0.521 174.416 175.328 -0.651 0.000 1.286 258 H CA -0.480 55.169 56.048 -0.666 0.000 1.120 258 H CB 1.840 31.201 29.762 -0.667 0.000 1.860 258 H HN 0.979 nan 8.280 nan 0.000 0.542 259 A N 1.454 123.779 122.820 -0.825 0.000 2.483 259 A HA 0.246 4.562 4.320 -0.006 0.000 0.238 259 A C 0.126 177.724 177.584 0.023 0.000 1.070 259 A CA -0.232 51.670 52.037 -0.224 0.000 0.770 259 A CB -0.323 18.591 19.000 -0.144 0.000 1.008 259 A HN 0.603 nan 8.150 nan 0.000 0.497 260 I N 1.347 121.981 120.570 0.107 0.000 2.752 260 I HA 0.215 4.382 4.170 -0.006 0.000 0.289 260 I C 1.528 177.690 176.117 0.075 0.000 1.197 260 I CA 2.040 63.401 61.300 0.101 0.000 1.432 260 I CB 0.274 38.335 38.000 0.102 0.000 1.359 260 I HN 1.047 nan 8.210 nan 0.000 0.571 261 G N 3.857 112.698 108.800 0.069 0.000 2.213 261 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.226 261 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.226 261 G C 1.149 176.065 174.900 0.026 0.000 0.992 261 G CA 0.274 45.398 45.100 0.039 0.000 0.632 261 G HN 0.765 nan 8.290 nan 0.000 0.511 262 H N 0.393 119.433 119.070 -0.051 0.000 2.321 262 H HA -0.125 4.428 4.556 -0.005 0.000 0.300 262 H C 2.754 178.010 175.328 -0.120 0.000 1.087 262 H CA 2.382 58.364 56.048 -0.112 0.000 1.319 262 H CB -0.427 29.227 29.762 -0.179 0.000 1.379 262 H HN 0.572 nan 8.280 nan 0.000 0.501 263 C N 1.320 120.600 119.300 -0.034 0.000 2.388 263 C HA -0.172 4.285 4.460 -0.006 0.000 0.277 263 C C 2.875 177.802 174.990 -0.106 0.000 1.210 263 C CA 1.994 60.974 59.018 -0.064 0.000 1.743 263 C CB -1.093 26.666 27.740 0.033 0.000 2.047 263 C HN 0.783 nan 8.230 nan 0.000 0.458 264 E N 0.356 120.520 120.200 -0.060 0.000 2.051 264 E HA -0.296 4.051 4.350 -0.006 0.000 0.192 264 E C 2.278 178.827 176.600 -0.085 0.000 0.991 264 E CA 1.629 57.998 56.400 -0.052 0.000 0.799 264 E CB -0.442 29.245 29.700 -0.021 0.000 0.748 264 E HN 0.703 nan 8.360 nan 0.000 0.449 265 K N 0.306 120.639 120.400 -0.112 0.000 2.173 265 K HA -0.208 4.109 4.320 -0.006 0.000 0.207 265 K C 0.990 177.492 176.600 -0.164 0.000 1.046 265 K CA 2.003 58.212 56.287 -0.130 0.000 0.929 265 K CB -0.145 32.267 32.500 -0.147 0.000 0.720 265 K HN 0.122 nan 8.250 nan 0.000 0.453 266 N N -1.186 117.375 118.700 -0.233 0.000 2.270 266 N HA 0.117 4.853 4.740 -0.006 0.000 0.198 266 N C 0.165 175.598 175.510 -0.129 0.000 1.117 266 N CA 0.498 53.417 53.050 -0.218 0.000 0.845 266 N CB 1.258 39.535 38.487 -0.351 0.000 0.980 266 N HN 0.425 nan 8.380 nan 0.000 0.486 267 G N -0.959 107.783 108.800 -0.096 0.000 2.159 267 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.227 267 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.227 267 G C 0.327 175.200 174.900 -0.046 0.000 0.986 267 G CA -0.230 44.834 45.100 -0.060 0.000 0.651 267 G HN 0.516 nan 8.290 nan 0.000 0.523 268 G N -1.063 107.706 108.800 -0.051 0.000 2.552 268 G HA2 0.761 4.718 3.960 -0.006 0.000 0.324 268 G HA3 0.761 4.718 3.960 -0.006 0.000 0.324 268 G C -0.546 174.350 174.900 -0.007 0.000 1.217 268 G CA -0.673 44.410 45.100 -0.029 0.000 0.989 268 G HN 0.520 nan 8.290 nan 0.000 0.490 269 M N 0.209 119.816 119.600 0.011 0.000 2.321 269 M HA 0.475 4.951 4.480 -0.006 0.000 0.315 269 M C -0.432 175.907 176.300 0.065 0.000 1.052 269 M CA -0.487 54.839 55.300 0.042 0.000 0.936 269 M CB 1.902 34.529 32.600 0.045 0.000 1.639 269 M HN 0.326 nan 8.290 nan 0.000 0.433 270 L N 4.382 125.674 121.223 0.115 0.000 2.485 270 L HA 0.140 4.476 4.340 -0.006 0.000 0.275 270 L C 0.085 177.063 176.870 0.180 0.000 1.207 270 L CA -0.008 54.932 54.840 0.166 0.000 0.855 270 L CB 0.257 42.461 42.059 0.242 0.000 1.114 270 L HN 0.555 nan 8.230 nan 0.000 0.485 271 Q N 3.426 123.227 119.800 0.001 0.000 2.348 271 Q HA 0.486 4.822 4.340 -0.006 0.000 0.271 271 Q C -2.364 173.093 176.000 -0.905 0.000 1.067 271 Q CA -2.051 53.544 55.803 -0.347 0.000 0.839 271 Q CB 1.836 30.412 28.738 -0.270 0.000 1.354 271 Q HN 0.305 nan 8.270 nan 0.000 0.447 272 P HA 0.109 nan 4.420 nan 0.000 0.269 272 P C -2.414 174.377 177.300 -0.848 0.000 1.209 272 P CA -0.972 60.899 63.100 -2.048 0.000 0.776 272 P CB -0.301 30.268 31.700 -1.885 0.000 0.876 273 P HA 0.051 nan 4.420 nan 0.000 0.272 273 P C 1.048 178.260 177.300 -0.146 0.000 1.223 273 P CA -0.334 62.640 63.100 -0.209 0.000 0.784 273 P CB 0.784 32.462 31.700 -0.037 0.000 0.923 274 L N 2.599 123.761 121.223 -0.103 0.000 2.079 274 L HA -0.058 4.279 4.340 -0.006 0.000 0.210 274 L C 2.060 178.922 176.870 -0.014 0.000 1.081 274 L CA 2.497 57.295 54.840 -0.069 0.000 0.752 274 L CB -1.203 40.815 42.059 -0.068 0.000 0.896 274 L HN 0.584 nan 8.230 nan 0.000 0.433 275 G N -1.390 107.416 108.800 0.010 0.000 3.327 275 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.240 275 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.240 275 G C 0.164 175.110 174.900 0.078 0.000 1.222 275 G CA -0.519 44.600 45.100 0.032 0.000 0.871 275 G HN 0.176 nan 8.290 nan 0.000 0.525 276 F N 1.530 121.420 119.950 -0.099 0.000 2.623 276 F HA 0.049 4.572 4.527 -0.006 0.000 0.383 276 F C 1.783 177.531 175.800 -0.087 0.000 1.077 276 F CA -1.068 56.862 58.000 -0.116 0.000 1.268 276 F CB 0.711 39.608 39.000 -0.171 0.000 1.053 276 F HN 0.196 nan 8.300 nan 0.000 0.571 277 C N 4.980 123.944 119.300 -0.559 0.000 2.618 277 C HA 0.332 4.789 4.460 -0.006 0.000 0.264 277 C C 0.739 175.378 174.990 -0.585 0.000 1.334 277 C CA -0.458 58.297 59.018 -0.438 0.000 1.731 277 C CB -1.767 25.822 27.740 -0.252 0.000 1.852 277 C HN 0.692 nan 8.230 nan 0.000 0.566 278 M N 1.877 120.785 119.600 -1.154 0.000 2.861 278 M HA 0.324 4.801 4.480 -0.006 0.000 0.294 278 M C -0.346 175.706 176.300 -0.414 0.000 1.185 278 M CA -0.430 54.431 55.300 -0.731 0.000 0.809 278 M CB 1.067 33.253 32.600 -0.691 0.000 1.722 278 M HN 0.328 nan 8.290 nan 0.000 0.496 279 N N -0.192 118.452 118.700 -0.093 0.000 2.513 279 N HA 0.425 5.162 4.740 -0.006 0.000 0.274 279 N C 0.505 176.170 175.510 0.259 0.000 1.189 279 N CA -0.209 52.883 53.050 0.069 0.000 0.975 279 N CB 1.273 39.788 38.487 0.046 0.000 1.157 279 N HN 0.705 nan 8.380 nan 0.000 0.465 280 A N 1.269 124.224 122.820 0.224 0.000 2.024 280 A HA -0.198 4.119 4.320 -0.006 0.000 0.220 280 A C 2.164 179.890 177.584 0.237 0.000 1.164 280 A CA 1.709 53.883 52.037 0.228 0.000 0.643 280 A CB -1.174 17.883 19.000 0.096 0.000 0.806 280 A HN 0.854 nan 8.150 nan 0.000 0.451 281 S N -0.992 114.820 115.700 0.187 0.000 2.453 281 S HA -0.021 4.445 4.470 -0.006 0.000 0.231 281 S C 1.558 176.276 174.600 0.197 0.000 1.005 281 S CA 1.154 59.452 58.200 0.162 0.000 0.949 281 S CB -0.389 62.875 63.200 0.105 0.000 0.774 281 S HN 0.353 nan 8.310 nan 0.000 0.510 282 S N 0.667 116.520 115.700 0.254 0.000 2.650 282 S HA 0.129 4.596 4.470 -0.006 0.000 0.219 282 S C 0.898 175.722 174.600 0.374 0.000 0.960 282 S CA -0.223 58.140 58.200 0.272 0.000 0.925 282 S CB -0.479 62.868 63.200 0.245 0.000 0.775 282 S HN 0.744 nan 8.310 nan 0.000 0.525 283 W N 3.047 124.446 121.300 0.164 0.000 2.408 283 W HA -0.036 4.620 4.660 -0.006 0.000 0.311 283 W C -1.894 174.665 176.519 0.066 0.000 1.190 283 W CA 0.867 58.227 57.345 0.025 0.000 1.321 283 W CB -1.348 28.010 29.460 -0.170 0.000 1.143 283 W HN 0.224 nan 8.180 nan 0.000 0.501 284 P HA -0.161 nan 4.420 nan 0.000 0.216 284 P C 1.768 178.906 177.300 -0.269 0.000 1.153 284 P CA 3.144 66.073 63.100 -0.285 0.000 0.858 284 P CB -0.808 30.862 31.700 -0.050 0.000 0.789 285 G N -1.827 106.901 108.800 -0.120 0.000 2.408 285 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.217 285 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.217 285 G C 1.563 176.398 174.900 -0.107 0.000 1.150 285 G CA 0.419 45.471 45.100 -0.080 0.000 0.776 285 G HN 0.223 nan 8.290 nan 0.000 0.542 286 Y N 0.676 120.839 120.300 -0.229 0.000 2.145 286 Y HA -0.052 4.495 4.550 -0.006 0.000 0.286 286 Y C 2.506 178.183 175.900 -0.371 0.000 1.145 286 Y CA 1.353 59.331 58.100 -0.204 0.000 1.148 286 Y CB -0.152 38.284 38.460 -0.040 0.000 0.981 286 Y HN 0.104 nan 8.280 nan 0.000 0.507 287 L N -0.723 120.146 121.223 -0.589 0.000 2.042 287 L HA -0.296 4.040 4.340 -0.006 0.000 0.210 287 L C 2.313 178.993 176.870 -0.316 0.000 1.076 287 L CA 2.110 56.614 54.840 -0.560 0.000 0.749 287 L CB -0.974 40.641 42.059 -0.740 0.000 0.893 287 L HN 0.484 nan 8.230 nan 0.000 0.432 288 C N -0.033 119.107 119.300 -0.267 0.000 2.413 288 C HA -0.164 4.292 4.460 -0.006 0.000 0.276 288 C C 2.758 177.645 174.990 -0.171 0.000 1.248 288 C CA 0.600 59.513 59.018 -0.174 0.000 1.742 288 C CB -0.786 26.874 27.740 -0.133 0.000 2.017 288 C HN 0.449 nan 8.230 nan 0.000 0.481 289 K N 0.988 121.256 120.400 -0.220 0.000 2.057 289 K HA -0.112 4.205 4.320 -0.006 0.000 0.207 289 K C 1.839 178.299 176.600 -0.233 0.000 1.049 289 K CA 1.720 57.875 56.287 -0.219 0.000 0.931 289 K CB -0.408 31.937 32.500 -0.258 0.000 0.714 289 K HN 0.726 nan 8.250 nan 0.000 0.440 290 I N -1.692 118.687 120.570 -0.318 0.000 2.439 290 I HA -0.139 4.028 4.170 -0.006 0.000 0.251 290 I C 1.804 177.853 176.117 -0.113 0.000 1.139 290 I CA 1.140 62.303 61.300 -0.228 0.000 1.438 290 I CB -0.246 37.606 38.000 -0.246 0.000 1.085 290 I HN -0.036 nan 8.210 nan 0.000 0.427 291 L N 1.068 122.227 121.223 -0.106 0.000 2.492 291 L HA 0.076 4.413 4.340 -0.006 0.000 0.223 291 L C 0.650 177.492 176.870 -0.048 0.000 1.132 291 L CA 0.073 54.881 54.840 -0.054 0.000 0.850 291 L CB -0.695 41.336 42.059 -0.046 0.000 0.966 291 L HN 0.322 nan 8.230 nan 0.000 0.454 292 N N 1.673 120.332 118.700 -0.067 0.000 2.452 292 N HA -0.096 4.641 4.740 -0.006 0.000 0.266 292 N C 0.554 176.040 175.510 -0.039 0.000 1.209 292 N CA 0.593 53.611 53.050 -0.053 0.000 0.929 292 N CB -0.188 38.261 38.487 -0.065 0.000 1.063 292 N HN 0.130 nan 8.380 nan 0.000 0.472 293 N N 0.942 119.626 118.700 -0.026 0.000 2.696 293 N HA -0.276 4.461 4.740 -0.006 0.000 0.249 293 N C -0.941 174.562 175.510 -0.013 0.000 1.090 293 N CA 0.371 53.410 53.050 -0.018 0.000 0.716 293 N CB -0.515 37.961 38.487 -0.019 0.000 1.020 293 N HN 0.627 nan 8.380 nan 0.000 0.548 294 A N 0.775 123.589 122.820 -0.010 0.000 2.425 294 A HA 0.299 4.616 4.320 -0.006 0.000 0.249 294 A C 0.733 178.323 177.584 0.010 0.000 1.084 294 A CA -0.212 51.824 52.037 -0.001 0.000 0.781 294 A CB 0.536 19.538 19.000 0.004 0.000 1.019 294 A HN 0.477 nan 8.150 nan 0.000 0.490 295 M N 3.595 123.203 119.600 0.013 0.000 2.307 295 M HA 0.342 4.818 4.480 -0.006 0.000 0.346 295 M C -0.391 175.931 176.300 0.037 0.000 1.552 295 M CA -0.024 55.287 55.300 0.018 0.000 1.116 295 M CB -0.148 32.461 32.600 0.014 0.000 1.889 295 M HN 0.660 nan 8.290 nan 0.000 0.460 296 V N 3.575 123.514 119.914 0.041 0.000 2.555 296 V HA 0.851 4.968 4.120 -0.006 0.000 0.302 296 V C -0.018 176.117 176.094 0.069 0.000 1.038 296 V CA -0.987 61.357 62.300 0.074 0.000 0.887 296 V CB 1.224 33.094 31.823 0.078 0.000 0.991 296 V HN 0.924 nan 8.190 nan 0.000 0.434 297 A N 6.759 129.651 122.820 0.120 0.000 2.491 297 A HA 0.617 4.934 4.320 -0.006 0.000 0.261 297 A C -1.811 175.866 177.584 0.154 0.000 1.101 297 A CA -0.994 51.071 52.037 0.047 0.000 0.772 297 A CB -0.549 18.502 19.000 0.085 0.000 1.043 297 A HN 0.868 nan 8.150 nan 0.000 0.501 298 P HA 0.083 nan 4.420 nan 0.000 0.274 298 P C 0.495 177.928 177.300 0.221 0.000 1.231 298 P CA -0.234 62.919 63.100 0.089 0.000 0.790 298 P CB 0.684 32.387 31.700 0.005 0.000 0.951 299 E N 1.815 122.142 120.200 0.212 0.000 2.204 299 E HA -0.225 4.122 4.350 -0.006 0.000 0.195 299 E C 1.177 177.953 176.600 0.293 0.000 0.990 299 E CA 0.953 57.509 56.400 0.260 0.000 0.821 299 E CB -0.381 29.373 29.700 0.089 0.000 0.750 299 E HN 0.517 nan 8.360 nan 0.000 0.477 300 E N 2.198 122.488 120.200 0.150 0.000 2.347 300 E HA -0.164 4.183 4.350 -0.006 0.000 0.196 300 E C 2.186 178.818 176.600 0.053 0.000 1.008 300 E CA 1.139 57.594 56.400 0.092 0.000 0.852 300 E CB -0.499 29.225 29.700 0.040 0.000 0.783 300 E HN 0.734 nan 8.360 nan 0.000 0.505 301 I N -2.962 117.586 120.570 -0.036 0.000 3.728 301 I HA 0.223 4.390 4.170 -0.006 0.000 0.307 301 I C 0.093 176.115 176.117 -0.158 0.000 1.276 301 I CA -0.493 60.668 61.300 -0.231 0.000 1.285 301 I CB -0.244 37.404 38.000 -0.588 0.000 1.038 301 I HN -0.295 nan 8.210 nan 0.000 0.445 302 F N 3.406 123.389 119.950 0.056 0.000 2.467 302 F HA 0.304 4.829 4.527 -0.003 0.000 0.362 302 F C 0.838 176.717 175.800 0.131 0.000 1.090 302 F CA 0.001 58.121 58.000 0.201 0.000 1.202 302 F CB 0.390 39.481 39.000 0.151 0.000 1.113 302 F HN 0.100 nan 8.300 nan 0.000 0.541 303 Q N 5.154 125.120 119.800 0.278 0.000 2.230 303 Q HA 0.313 4.650 4.340 -0.006 0.000 0.248 303 Q C -2.211 173.890 176.000 0.170 0.000 0.915 303 Q CA -2.049 53.868 55.803 0.190 0.000 0.900 303 Q CB 0.925 29.763 28.738 0.166 0.000 1.229 303 Q HN 0.317 nan 8.270 nan 0.000 0.439 304 P HA -0.035 nan 4.420 nan 0.000 0.268 304 P C -0.274 177.093 177.300 0.111 0.000 1.205 304 P CA -0.001 63.168 63.100 0.115 0.000 0.771 304 P CB 0.651 32.410 31.700 0.098 0.000 0.858 305 E N 4.536 124.793 120.200 0.096 0.000 2.351 305 E HA 0.079 4.425 4.350 -0.006 0.000 0.266 305 E C -1.682 174.969 176.600 0.086 0.000 1.031 305 E CA -1.719 54.733 56.400 0.085 0.000 0.911 305 E CB 0.047 29.789 29.700 0.069 0.000 0.986 305 E HN 0.290 nan 8.360 nan 0.000 0.446 306 P HA 0.115 nan 4.420 nan 0.000 0.268 306 P C -2.557 174.789 177.300 0.077 0.000 1.208 306 P CA -1.095 62.062 63.100 0.096 0.000 0.777 306 P CB -0.304 31.461 31.700 0.109 0.000 0.875 307 P HA 0.077 nan 4.420 nan 0.000 0.268 307 P C -0.102 177.239 177.300 0.068 0.000 1.205 307 P CA 0.192 63.331 63.100 0.066 0.000 0.771 307 P CB 0.286 32.024 31.700 0.064 0.000 0.858 308 E N 3.428 123.665 120.200 0.063 0.000 2.242 308 E HA 0.483 4.830 4.350 -0.006 0.000 0.275 308 E C -2.384 174.276 176.600 0.100 0.000 1.002 308 E CA -2.488 53.958 56.400 0.075 0.000 0.841 308 E CB -0.026 29.703 29.700 0.049 0.000 1.109 308 E HN 0.235 nan 8.360 nan 0.000 0.394 309 P HA -0.024 nan 4.420 nan 0.000 0.266 309 P C -0.206 177.203 177.300 0.181 0.000 1.195 309 P CA 0.123 63.302 63.100 0.132 0.000 0.768 309 P CB 0.587 32.369 31.700 0.136 0.000 0.838 310 E N 0.903 121.150 120.200 0.080 0.000 2.285 310 E HA -0.089 4.258 4.350 -0.006 0.000 0.194 310 E C 0.552 177.186 176.600 0.057 0.000 0.997 310 E CA 0.728 57.173 56.400 0.075 0.000 0.845 310 E CB 0.310 30.028 29.700 0.029 0.000 0.782 310 E HN 0.653 nan 8.360 nan 0.000 0.491 311 E N -0.428 119.722 120.200 -0.083 0.000 2.458 311 E HA 0.236 4.583 4.350 -0.006 0.000 0.278 311 E C -0.804 175.302 176.600 -0.823 0.000 1.004 311 E CA -0.999 55.228 56.400 -0.289 0.000 0.823 311 E CB 0.398 29.994 29.700 -0.173 0.000 1.396 311 E HN -0.243 nan 8.360 nan 0.000 0.463 312 N N 1.088 119.236 118.700 -0.921 0.000 2.406 312 N HA 0.052 4.788 4.740 -0.006 0.000 0.265 312 N C -0.302 174.977 175.510 -0.384 0.000 1.203 312 N CA -0.096 52.455 53.050 -0.832 0.000 0.945 312 N CB 0.491 38.740 38.487 -0.396 0.000 1.165 312 N HN 0.479 nan 8.380 nan 0.000 0.485 313 L N 3.873 124.858 121.223 -0.397 0.000 2.585 313 L HA 0.349 4.686 4.340 -0.006 0.000 0.226 313 L C 0.023 176.718 176.870 -0.292 0.000 1.113 313 L CA -0.022 54.627 54.840 -0.317 0.000 0.876 313 L CB -0.941 40.908 42.059 -0.350 0.000 1.072 313 L HN 0.371 nan 8.230 nan 0.000 0.468 314 F N 0.846 120.674 119.950 -0.204 0.000 2.545 314 F HA 0.204 4.727 4.527 -0.006 0.000 0.348 314 F C 1.014 176.749 175.800 -0.110 0.000 1.163 314 F CA 0.523 58.423 58.000 -0.167 0.000 1.331 314 F CB 0.302 39.192 39.000 -0.183 0.000 1.138 314 F HN -0.176 nan 8.300 nan 0.000 0.602 315 K N 1.525 121.997 120.400 0.121 0.000 2.422 315 K HA 0.415 4.732 4.320 -0.006 0.000 0.251 315 K C -1.084 175.547 176.600 0.052 0.000 0.933 315 K CA -0.932 55.390 56.287 0.057 0.000 0.798 315 K CB 2.139 34.650 32.500 0.019 0.000 1.238 315 K HN 0.260 nan 8.250 nan 0.000 0.428 316 V N 1.587 121.517 119.914 0.027 0.000 2.644 316 V HA 0.109 4.225 4.120 -0.006 0.000 0.305 316 V C 1.518 177.617 176.094 0.007 0.000 1.053 316 V CA 2.047 64.350 62.300 0.006 0.000 1.186 316 V CB 0.131 31.956 31.823 0.004 0.000 0.895 316 V HN 1.103 nan 8.190 nan 0.000 0.490 317 G N 3.338 112.137 108.800 -0.002 0.000 2.232 317 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.226 317 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.226 317 G C 0.167 175.083 174.900 0.027 0.000 0.996 317 G CA 0.041 45.145 45.100 0.007 0.000 0.626 317 G HN 0.649 nan 8.290 nan 0.000 0.509 318 Q N 1.034 120.859 119.800 0.042 0.000 2.352 318 Q HA 0.494 4.830 4.340 -0.006 0.000 0.260 318 Q C 0.209 176.262 176.000 0.088 0.000 0.976 318 Q CA 0.334 56.182 55.803 0.076 0.000 0.881 318 Q CB 0.781 29.587 28.738 0.114 0.000 1.235 318 Q HN 0.391 nan 8.270 nan 0.000 0.419 319 K N 1.956 122.424 120.400 0.113 0.000 2.095 319 K HA 0.641 4.958 4.320 -0.006 0.000 0.252 319 K C -0.723 175.920 176.600 0.072 0.000 0.977 319 K CA -0.579 55.800 56.287 0.153 0.000 0.900 319 K CB 0.911 33.621 32.500 0.349 0.000 1.060 319 K HN 0.379 nan 8.250 nan 0.000 0.449 320 L N -2.291 118.994 121.223 0.102 0.000 2.933 320 L HA 0.485 4.821 4.340 -0.006 0.000 0.271 320 L C -1.364 175.624 176.870 0.195 0.000 1.071 320 L CA -0.997 53.898 54.840 0.093 0.000 0.938 320 L CB 1.038 43.310 42.059 0.355 0.000 1.534 320 L HN 0.466 nan 8.230 nan 0.000 0.396 321 E N 0.213 120.538 120.200 0.208 0.000 2.166 321 E HA 0.798 5.145 4.350 -0.006 0.000 0.275 321 E C -1.001 175.792 176.600 0.321 0.000 0.941 321 E CA -0.786 55.806 56.400 0.320 0.000 0.784 321 E CB 1.953 31.854 29.700 0.336 0.000 1.115 321 E HN 0.878 nan 8.360 nan 0.000 0.399 322 A N 2.523 125.524 122.820 0.302 0.000 2.414 322 A HA 0.464 4.780 4.320 -0.006 0.000 0.306 322 A C -0.556 177.319 177.584 0.485 0.000 1.054 322 A CA -0.732 51.498 52.037 0.322 0.000 0.724 322 A CB 1.208 20.236 19.000 0.048 0.000 1.267 322 A HN 0.416 nan 8.150 nan 0.000 0.418 323 V N 2.291 122.461 119.914 0.427 0.000 2.599 323 V HA 0.046 4.163 4.120 -0.006 0.000 0.300 323 V C 0.399 176.710 176.094 0.362 0.000 1.034 323 V CA 0.158 62.636 62.300 0.297 0.000 1.115 323 V CB 0.844 32.780 31.823 0.189 0.000 0.934 323 V HN 0.894 nan 8.190 nan 0.000 0.485 324 D N 4.456 124.892 120.400 0.060 0.000 2.344 324 D HA 0.103 4.740 4.640 -0.006 0.000 0.253 324 D C 1.035 177.254 176.300 -0.134 0.000 1.255 324 D CA -0.025 53.850 54.000 -0.208 0.000 0.894 324 D CB 0.833 41.259 40.800 -0.624 0.000 1.067 324 D HN 0.501 nan 8.370 nan 0.000 0.492 325 K N 2.401 122.781 120.400 -0.032 0.000 2.442 325 K HA -0.072 4.245 4.320 -0.006 0.000 0.198 325 K C 1.265 177.800 176.600 -0.109 0.000 1.042 325 K CA 0.752 56.974 56.287 -0.108 0.000 0.958 325 K CB 0.403 32.750 32.500 -0.256 0.000 0.766 325 K HN 0.370 nan 8.250 nan 0.000 0.474 326 K N 0.178 120.476 120.400 -0.169 0.000 2.361 326 K HA 0.061 4.378 4.320 -0.006 0.000 0.196 326 K C 0.250 176.722 176.600 -0.213 0.000 1.039 326 K CA 0.445 56.623 56.287 -0.182 0.000 1.001 326 K CB 0.371 32.737 32.500 -0.223 0.000 0.795 326 K HN 0.050 nan 8.250 nan 0.000 0.495 327 N N 1.024 119.560 118.700 -0.273 0.000 2.711 327 N HA 0.091 4.828 4.740 -0.006 0.000 0.263 327 N C -2.489 172.894 175.510 -0.212 0.000 1.667 327 N CA -0.820 52.087 53.050 -0.239 0.000 0.785 327 N CB 1.428 39.702 38.487 -0.354 0.000 1.231 327 N HN -0.043 nan 8.380 nan 0.000 0.503 328 P HA -0.150 nan 4.420 nan 0.000 0.231 328 P C 1.191 178.168 177.300 -0.537 0.000 1.158 328 P CA 0.865 63.863 63.100 -0.170 0.000 0.763 328 P CB 0.613 32.344 31.700 0.052 0.000 0.805 329 Q N -0.168 119.293 119.800 -0.564 0.000 2.226 329 Q HA -0.053 4.283 4.340 -0.006 0.000 0.204 329 Q C 0.580 176.289 176.000 -0.486 0.000 0.975 329 Q CA 0.650 55.943 55.803 -0.851 0.000 0.866 329 Q CB -0.275 28.267 28.738 -0.328 0.000 0.915 329 Q HN 0.286 nan 8.270 nan 0.000 0.440 330 L N 1.533 122.578 121.223 -0.296 0.000 2.312 330 L HA 0.399 4.735 4.340 -0.006 0.000 0.281 330 L C -0.361 176.467 176.870 -0.071 0.000 1.070 330 L CA -0.462 54.282 54.840 -0.159 0.000 0.805 330 L CB 1.253 43.190 42.059 -0.204 0.000 1.174 330 L HN 0.085 nan 8.230 nan 0.000 0.434 331 I N 2.212 122.804 120.570 0.037 0.000 2.406 331 I HA 0.434 4.601 4.170 -0.006 0.000 0.290 331 I C -0.646 175.553 176.117 0.137 0.000 0.999 331 I CA -0.355 60.998 61.300 0.088 0.000 1.124 331 I CB 1.909 39.880 38.000 -0.048 0.000 1.289 331 I HN 0.630 nan 8.210 nan 0.000 0.441 332 C N 3.738 123.194 119.300 0.260 0.000 2.889 332 C HA 0.351 4.808 4.460 -0.006 0.000 0.307 332 C C 0.315 175.470 174.990 0.274 0.000 1.251 332 C CA -1.098 58.080 59.018 0.267 0.000 1.593 332 C CB 1.536 29.524 27.740 0.413 0.000 2.104 332 C HN 0.903 nan 8.230 nan 0.000 0.476 333 C N 2.904 122.249 119.300 0.075 0.000 2.590 333 C HA 0.501 4.958 4.460 -0.006 0.000 0.411 333 C C 0.628 175.706 174.990 0.148 0.000 1.420 333 C CA 0.891 59.928 59.018 0.032 0.000 1.643 333 C CB -1.976 25.474 27.740 -0.482 0.000 2.528 333 C HN 1.070 nan 8.230 nan 0.000 0.606 334 A N 5.171 128.076 122.820 0.142 0.000 2.569 334 A HA 0.882 5.199 4.320 -0.006 0.000 0.290 334 A C -0.444 177.119 177.584 -0.034 0.000 1.136 334 A CA -0.385 51.565 52.037 -0.146 0.000 0.710 334 A CB 1.666 20.289 19.000 -0.629 0.000 1.303 334 A HN 0.761 nan 8.150 nan 0.000 0.413 335 T N 0.467 114.922 114.554 -0.164 0.000 2.893 335 T HA 0.490 4.836 4.350 -0.006 0.000 0.293 335 T C -0.736 173.834 174.700 -0.218 0.000 1.027 335 T CA -0.402 61.641 62.100 -0.096 0.000 0.988 335 T CB 1.542 70.392 68.868 -0.030 0.000 1.043 335 T HN 0.603 nan 8.240 nan 0.000 0.461 336 V N 3.166 122.978 119.914 -0.170 0.000 2.415 336 V HA 0.084 4.201 4.120 -0.006 0.000 0.267 336 V C 0.917 176.919 176.094 -0.153 0.000 1.042 336 V CA 0.300 62.468 62.300 -0.221 0.000 1.000 336 V CB 0.720 32.437 31.823 -0.176 0.000 1.015 336 V HN 0.925 nan 8.190 nan 0.000 0.478 337 D N 3.292 123.580 120.400 -0.187 0.000 2.216 337 D HA 0.365 5.001 4.640 -0.006 0.000 0.208 337 D C 0.607 176.860 176.300 -0.079 0.000 0.960 337 D CA 1.203 55.144 54.000 -0.099 0.000 0.861 337 D CB 0.454 41.247 40.800 -0.012 0.000 0.985 337 D HN 0.755 nan 8.370 nan 0.000 0.493 338 A N -0.631 122.116 122.820 -0.122 0.000 2.608 338 A HA 0.639 4.955 4.320 -0.006 0.000 0.292 338 A C -1.689 175.902 177.584 0.010 0.000 1.066 338 A CA -0.618 51.388 52.037 -0.051 0.000 0.676 338 A CB 0.970 19.935 19.000 -0.058 0.000 1.277 338 A HN 0.055 nan 8.150 nan 0.000 0.413 339 I N 1.148 121.811 120.570 0.154 0.000 2.569 339 I HA 0.404 4.571 4.170 -0.006 0.000 0.290 339 I C -0.894 175.379 176.117 0.261 0.000 1.088 339 I CA -0.706 60.727 61.300 0.222 0.000 1.047 339 I CB 2.410 40.477 38.000 0.112 0.000 1.237 339 I HN 0.424 nan 8.210 nan 0.000 0.421 340 K N 6.139 126.719 120.400 0.300 0.000 2.572 340 K HA 0.350 4.667 4.320 -0.006 0.000 0.244 340 K C -0.524 176.123 176.600 0.079 0.000 0.965 340 K CA -0.507 55.844 56.287 0.107 0.000 0.943 340 K CB 1.376 33.833 32.500 -0.072 0.000 1.154 340 K HN 0.652 nan 8.250 nan 0.000 0.447 341 D N 1.399 121.838 120.400 0.064 0.000 4.134 341 D HA -0.260 4.377 4.640 -0.006 0.000 0.141 341 D C 0.340 176.709 176.300 0.114 0.000 0.779 341 D CA 1.704 55.742 54.000 0.062 0.000 1.126 341 D CB -0.314 40.510 40.800 0.039 0.000 0.523 341 D HN 0.526 nan 8.370 nan 0.000 0.513 342 D N 1.475 121.974 120.400 0.164 0.000 2.340 342 D HA 0.042 4.679 4.640 -0.006 0.000 0.220 342 D C 0.326 176.820 176.300 0.323 0.000 1.039 342 D CA 0.626 54.828 54.000 0.337 0.000 0.866 342 D CB 0.138 41.131 40.800 0.322 0.000 0.913 342 D HN 0.163 nan 8.370 nan 0.000 0.523 343 Q N 0.721 120.658 119.800 0.229 0.000 2.256 343 Q HA 0.450 4.787 4.340 -0.006 0.000 0.257 343 Q C 0.280 176.498 176.000 0.363 0.000 0.936 343 Q CA -0.515 55.461 55.803 0.287 0.000 0.903 343 Q CB 2.636 31.530 28.738 0.259 0.000 1.263 343 Q HN 0.289 nan 8.270 nan 0.000 0.440 344 I N -1.671 119.042 120.570 0.238 0.000 2.562 344 I HA 0.422 4.589 4.170 -0.006 0.000 0.301 344 I C -0.266 175.762 176.117 -0.149 0.000 1.003 344 I CA -0.908 60.396 61.300 0.006 0.000 1.127 344 I CB 2.128 39.919 38.000 -0.349 0.000 1.304 344 I HN 0.472 nan 8.210 nan 0.000 0.446 345 H N 5.597 124.273 119.070 -0.656 0.000 2.556 345 H HA 0.457 5.010 4.556 -0.005 0.000 0.310 345 H C -1.394 173.512 175.328 -0.702 0.000 1.057 345 H CA -0.565 54.845 56.048 -1.064 0.000 1.264 345 H CB 1.726 30.468 29.762 -1.698 0.000 1.404 345 H HN 0.550 nan 8.280 nan 0.000 0.462 346 V N 6.080 125.351 119.914 -1.073 0.000 2.364 346 V HA 0.129 4.245 4.120 -0.006 0.000 0.272 346 V C 0.509 175.951 176.094 -1.085 0.000 1.036 346 V CA -0.408 61.284 62.300 -1.014 0.000 0.880 346 V CB 1.228 32.358 31.823 -1.155 0.000 0.991 346 V HN 0.868 nan 8.190 nan 0.000 0.460 347 T N 2.113 116.196 114.554 -0.785 0.000 2.829 347 T HA 0.696 5.043 4.350 -0.006 0.000 0.280 347 T C -0.783 173.618 174.700 -0.498 0.000 0.999 347 T CA -0.514 61.265 62.100 -0.535 0.000 0.983 347 T CB 1.073 69.771 68.868 -0.285 0.000 0.968 347 T HN 0.153 nan 8.240 nan 0.000 0.446 348 F N 2.014 121.819 119.950 -0.241 0.000 2.404 348 F HA 0.318 4.841 4.527 -0.007 0.000 0.358 348 F C 0.487 176.310 175.800 0.038 0.000 1.120 348 F CA -0.824 57.123 58.000 -0.089 0.000 1.144 348 F CB 0.547 39.440 39.000 -0.178 0.000 1.133 348 F HN 0.534 nan 8.300 nan 0.000 0.495 349 D N 2.253 122.768 120.400 0.190 0.000 2.493 349 D HA 0.295 4.931 4.640 -0.006 0.000 0.240 349 D C 1.202 177.553 176.300 0.084 0.000 1.142 349 D CA 1.344 55.427 54.000 0.137 0.000 0.872 349 D CB 0.762 41.666 40.800 0.174 0.000 1.173 349 D HN 0.843 nan 8.370 nan 0.000 0.467 350 G N 1.323 110.104 108.800 -0.032 0.000 2.179 350 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.260 350 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.260 350 G C -0.339 174.298 174.900 -0.439 0.000 0.977 350 G CA -0.253 44.697 45.100 -0.249 0.000 0.641 350 G HN 0.457 nan 8.290 nan 0.000 0.533 351 W N 1.372 122.638 121.300 -0.058 0.000 2.393 351 W HA 0.653 5.309 4.660 -0.007 0.000 0.315 351 W C 0.625 177.046 176.519 -0.164 0.000 1.009 351 W CA -1.272 55.994 57.345 -0.131 0.000 1.313 351 W CB 0.813 30.066 29.460 -0.344 0.000 1.269 351 W HN -0.007 nan 8.180 nan 0.000 0.420 352 R N 2.811 123.364 120.500 0.088 0.000 2.824 352 R HA 0.156 4.493 4.340 -0.006 0.000 0.240 352 R C 1.301 177.619 176.300 0.031 0.000 1.548 352 R CA 0.635 56.759 56.100 0.040 0.000 1.119 352 R CB -0.632 29.688 30.300 0.035 0.000 1.189 352 R HN 0.944 nan 8.270 nan 0.000 0.596 353 G N 1.705 110.501 108.800 -0.006 0.000 2.225 353 G HA2 -0.437 3.519 3.960 -0.006 0.000 0.272 353 G HA3 -0.437 3.519 3.960 -0.006 0.000 0.272 353 G C 1.083 175.979 174.900 -0.007 0.000 0.996 353 G CA 0.666 45.760 45.100 -0.010 0.000 0.710 353 G HN 0.672 nan 8.290 nan 0.000 0.522 354 A N -0.021 122.777 122.820 -0.036 0.000 1.902 354 A HA 0.357 4.674 4.320 -0.006 0.000 0.217 354 A C 1.474 179.133 177.584 0.125 0.000 1.181 354 A CA 1.809 53.885 52.037 0.065 0.000 0.623 354 A CB -0.299 18.806 19.000 0.175 0.000 0.818 354 A HN 1.462 nan 8.150 nan 0.000 0.443 355 F N -0.728 119.232 119.950 0.018 0.000 2.679 355 F HA 0.497 5.020 4.527 -0.006 0.000 0.354 355 F C -1.179 174.715 175.800 0.158 0.000 1.423 355 F CA -1.976 56.020 58.000 -0.007 0.000 1.141 355 F CB -0.229 38.634 39.000 -0.229 0.000 1.168 355 F HN -0.193 nan 8.300 nan 0.000 0.530 356 D N 1.452 121.918 120.400 0.110 0.000 2.354 356 D HA 0.357 4.994 4.640 -0.006 0.000 0.247 356 D C -0.449 175.913 176.300 0.105 0.000 1.138 356 D CA 0.370 54.359 54.000 -0.018 0.000 0.958 356 D CB 1.149 41.842 40.800 -0.177 0.000 1.144 356 D HN 0.508 nan 8.370 nan 0.000 0.458 357 Y N -3.029 117.180 120.300 -0.152 0.000 2.624 357 Y HA 0.536 5.083 4.550 -0.006 0.000 0.334 357 Y C -1.725 174.093 175.900 -0.137 0.000 1.155 357 Y CA -1.679 56.410 58.100 -0.017 0.000 1.046 357 Y CB 0.352 38.871 38.460 0.100 0.000 1.316 357 Y HN 0.270 nan 8.280 nan 0.000 0.457 358 W N 2.001 123.501 121.300 0.333 0.000 2.316 358 W HA 0.620 5.277 4.660 -0.005 0.000 0.321 358 W C -0.302 176.367 176.519 0.249 0.000 1.203 358 W CA -0.022 57.466 57.345 0.239 0.000 1.214 358 W CB 1.640 31.215 29.460 0.191 0.000 1.169 358 W HN 0.964 nan 8.180 nan 0.000 0.561 359 C N 2.185 121.716 119.300 0.386 0.000 3.173 359 C HA 0.500 4.957 4.460 -0.006 0.000 0.310 359 C C -0.175 174.901 174.990 0.145 0.000 1.306 359 C CA -1.345 57.817 59.018 0.239 0.000 1.426 359 C CB 1.139 29.022 27.740 0.237 0.000 1.800 359 C HN 0.736 nan 8.230 nan 0.000 0.470 360 N N 0.496 119.235 118.700 0.064 0.000 2.441 360 N HA 0.036 4.773 4.740 -0.006 0.000 0.251 360 N C 0.836 176.328 175.510 -0.029 0.000 1.242 360 N CA 0.397 53.447 53.050 0.001 0.000 0.898 360 N CB 0.608 39.035 38.487 -0.101 0.000 1.100 360 N HN 0.983 nan 8.380 nan 0.000 0.443 361 Y N 2.423 122.735 120.300 0.021 0.000 2.497 361 Y HA 0.044 4.590 4.550 -0.006 0.000 0.292 361 Y C 1.608 177.551 175.900 0.072 0.000 1.137 361 Y CA 0.767 58.904 58.100 0.062 0.000 1.285 361 Y CB -0.118 38.460 38.460 0.198 0.000 0.991 361 Y HN 0.452 nan 8.280 nan 0.000 0.556 362 R N 0.803 121.019 120.500 -0.474 0.000 2.313 362 R HA 0.056 4.392 4.340 -0.006 0.000 0.199 362 R C 0.988 177.199 176.300 -0.149 0.000 0.958 362 R CA 0.430 56.338 56.100 -0.320 0.000 1.047 362 R CB -0.098 29.950 30.300 -0.421 0.000 0.955 362 R HN 0.213 nan 8.270 nan 0.000 0.481 363 S N 1.098 116.727 115.700 -0.119 0.000 2.573 363 S HA -0.063 4.404 4.470 -0.006 0.000 0.297 363 S C 1.122 175.639 174.600 -0.138 0.000 1.280 363 S CA -0.232 57.909 58.200 -0.099 0.000 1.061 363 S CB 0.495 63.656 63.200 -0.065 0.000 0.812 363 S HN 0.199 nan 8.310 nan 0.000 0.500 364 R N 2.842 123.260 120.500 -0.138 0.000 2.299 364 R HA 0.093 4.429 4.340 -0.006 0.000 0.197 364 R C 0.291 176.378 176.300 -0.355 0.000 0.971 364 R CA 0.314 56.295 56.100 -0.199 0.000 1.030 364 R CB -0.526 29.732 30.300 -0.069 0.000 0.932 364 R HN 0.591 nan 8.270 nan 0.000 0.477 365 D N 0.843 121.088 120.400 -0.259 0.000 2.328 365 D HA 0.108 4.744 4.640 -0.006 0.000 0.221 365 D C 0.608 176.727 176.300 -0.302 0.000 1.072 365 D CA 0.224 54.116 54.000 -0.180 0.000 0.850 365 D CB 0.268 41.067 40.800 -0.001 0.000 0.922 365 D HN 0.317 nan 8.370 nan 0.000 0.516 366 I N -2.860 117.354 120.570 -0.593 0.000 2.608 366 I HA 0.620 4.786 4.170 -0.006 0.000 0.295 366 I C -1.069 174.625 176.117 -0.706 0.000 1.049 366 I CA -1.010 60.074 61.300 -0.359 0.000 1.063 366 I CB 1.840 39.836 38.000 -0.006 0.000 1.248 366 I HN -0.388 nan 8.210 nan 0.000 0.424 367 F N 3.408 123.322 119.950 -0.061 0.000 2.613 367 F HA 0.649 5.174 4.527 -0.003 0.000 0.310 367 F C -2.543 172.644 175.800 -1.021 0.000 1.085 367 F CA -2.325 55.268 58.000 -0.678 0.000 0.945 367 F CB 1.949 40.598 39.000 -0.585 0.000 1.298 367 F HN 0.282 nan 8.300 nan 0.000 0.455 368 P HA 0.193 nan 4.420 nan 0.000 0.274 368 P C -0.762 176.324 177.300 -0.357 0.000 1.231 368 P CA -0.274 62.278 63.100 -0.915 0.000 0.790 368 P CB 0.718 32.026 31.700 -0.653 0.000 0.951 369 A N 1.638 124.173 122.820 -0.476 0.000 2.546 369 A HA 0.392 4.708 4.320 -0.006 0.000 0.243 369 A C 1.500 178.849 177.584 -0.393 0.000 1.063 369 A CA 0.943 52.465 52.037 -0.857 0.000 0.757 369 A CB -1.594 16.414 19.000 -1.653 0.000 0.991 369 A HN 0.891 nan 8.150 nan 0.000 0.503 370 G N 1.159 109.911 108.800 -0.079 0.000 2.213 370 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.236 370 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.236 370 G C 0.823 175.815 174.900 0.152 0.000 0.991 370 G CA 0.796 45.985 45.100 0.148 0.000 0.629 370 G HN 0.945 nan 8.290 nan 0.000 0.517 371 W N 0.675 121.949 121.300 -0.043 0.000 2.355 371 W HA -0.018 4.644 4.660 0.003 0.000 0.309 371 W C 2.723 179.195 176.519 -0.079 0.000 1.206 371 W CA 2.402 59.704 57.345 -0.070 0.000 1.284 371 W CB -0.561 28.843 29.460 -0.093 0.000 1.145 371 W HN 0.361 nan 8.180 nan 0.000 0.502 372 C N -0.287 119.130 119.300 0.194 0.000 2.432 372 C HA -0.171 4.286 4.460 -0.006 0.000 0.277 372 C C 2.987 178.013 174.990 0.060 0.000 1.249 372 C CA 1.654 60.728 59.018 0.094 0.000 1.725 372 C CB -1.645 26.176 27.740 0.135 0.000 2.028 372 C HN 0.448 nan 8.230 nan 0.000 0.477 373 A N 0.076 122.956 122.820 0.100 0.000 1.940 373 A HA -0.236 4.080 4.320 -0.006 0.000 0.219 373 A C 2.170 179.743 177.584 -0.018 0.000 1.176 373 A CA 1.879 53.956 52.037 0.066 0.000 0.631 373 A CB -0.558 18.513 19.000 0.118 0.000 0.814 373 A HN 0.640 nan 8.150 nan 0.000 0.446 374 R N -0.040 120.410 120.500 -0.084 0.000 2.189 374 R HA -0.051 4.286 4.340 -0.006 0.000 0.218 374 R C 1.856 177.999 176.300 -0.261 0.000 1.074 374 R CA 1.344 57.337 56.100 -0.180 0.000 0.991 374 R CB -0.065 30.080 30.300 -0.258 0.000 0.883 374 R HN 0.662 nan 8.270 nan 0.000 0.457 375 S N -2.108 113.422 115.700 -0.282 0.000 2.539 375 S HA 0.082 4.549 4.470 -0.006 0.000 0.221 375 S C 0.540 175.080 174.600 -0.100 0.000 0.987 375 S CA -0.075 57.957 58.200 -0.280 0.000 0.929 375 S CB -0.040 62.885 63.200 -0.457 0.000 0.832 375 S HN 0.339 nan 8.310 nan 0.000 0.492 376 C N 2.828 122.097 119.300 -0.053 0.000 4.454 376 C HA -0.147 4.310 4.460 -0.006 0.000 0.301 376 C C 0.011 175.012 174.990 0.017 0.000 1.366 376 C CA 0.385 59.394 59.018 -0.014 0.000 2.016 376 C CB -3.220 24.505 27.740 -0.025 0.000 1.253 376 C HN 0.845 nan 8.230 nan 0.000 0.770 377 H N 0.592 119.628 119.070 -0.056 0.000 2.466 377 H HA 0.430 4.982 4.556 -0.007 0.000 0.338 377 H C -2.398 172.907 175.328 -0.039 0.000 1.091 377 H CA -1.484 54.531 56.048 -0.055 0.000 1.207 377 H CB 1.927 31.641 29.762 -0.080 0.000 1.466 377 H HN 0.108 nan 8.280 nan 0.000 0.493 378 P HA 0.012 nan 4.420 nan 0.000 0.267 378 P C -0.298 177.088 177.300 0.143 0.000 1.200 378 P CA -0.025 63.071 63.100 -0.006 0.000 0.772 378 P CB 0.493 32.121 31.700 -0.120 0.000 0.855 379 M N 2.607 122.259 119.600 0.086 0.000 2.151 379 M HA 0.179 4.655 4.480 -0.006 0.000 0.290 379 M C -1.047 175.225 176.300 -0.048 0.000 0.965 379 M CA -0.723 54.616 55.300 0.065 0.000 0.930 379 M CB 1.804 34.472 32.600 0.113 0.000 1.560 379 M HN 0.284 nan 8.290 nan 0.000 0.438 380 Q N 5.819 125.584 119.800 -0.057 0.000 2.296 380 Q HA 0.398 4.735 4.340 -0.006 0.000 0.262 380 Q C -2.196 173.636 176.000 -0.280 0.000 0.981 380 Q CA -1.489 54.265 55.803 -0.082 0.000 0.905 380 Q CB 0.345 29.096 28.738 0.022 0.000 1.186 380 Q HN 0.405 nan 8.270 nan 0.000 0.399 381 P HA 0.174 nan 4.420 nan 0.000 0.273 381 P C -2.398 174.734 177.300 -0.280 0.000 1.250 381 P CA -1.305 61.472 63.100 -0.538 0.000 0.793 381 P CB -0.528 31.073 31.700 -0.164 0.000 1.011 382 P HA -0.024 nan 4.420 nan 0.000 0.267 382 P C -0.450 176.733 177.300 -0.196 0.000 1.201 382 P CA 0.481 63.487 63.100 -0.157 0.000 0.775 382 P CB -0.026 31.589 31.700 -0.140 0.000 0.854 383 G N 0.000 108.507 108.800 -0.488 0.000 5.446 383 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 383 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 383 G CA 0.000 44.427 45.100 -1.122 0.000 0.502 383 G HN 0.000 nan 8.290 nan 0.000 0.925