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 3d7u_1_C DATA FIRST_RESID 188 DATA SEQUENCE WALNMKELKL LQTIGKGEFG DVMLGDYRGN KVAVKCIKND ATAQAFLAEA DATA SEQUENCE SVMTQLRHSN LVQLLGVIVE EKGGLYIVTE YMAKGSLVDY LRSRGRSVLG DATA SEQUENCE GDCLLKFSLD VCEAMEYLEG NNFVHRDLAA RNVLVSEDNV AKVSDFGLTK DATA SEQUENCE EASXXXXXXK LPVKWTAPEA LREKKFSTKS DVWSFGILLW EIYSFGRVPY DATA SEQUENCE PRIPLKDVVP RVEKGYKMDA PDGCPPAVYE VMKNCWHLDA AMRPSFLQLR DATA SEQUENCE EQLEHIKTHE LHL 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 188 W HA 0.000 nan 4.660 nan 0.000 0.303 188 W C 0.000 176.522 176.519 0.004 0.000 1.175 188 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 188 W CB 0.000 29.449 29.460 -0.019 0.000 1.126 189 A N 2.267 125.204 122.820 0.194 0.000 2.366 189 A HA 0.724 5.043 4.320 -0.000 0.000 0.272 189 A C -0.307 177.350 177.584 0.122 0.000 1.135 189 A CA 0.398 52.525 52.037 0.150 0.000 0.804 189 A CB 0.363 19.435 19.000 0.120 0.000 1.064 189 A HN 0.212 nan 8.150 nan 0.000 0.499 190 L N 1.759 123.051 121.223 0.115 0.000 2.304 190 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 190 L C 0.194 177.178 176.870 0.190 0.000 1.010 190 L CA -1.045 53.870 54.840 0.124 0.000 0.813 190 L CB 1.437 43.438 42.059 -0.097 0.000 1.315 190 L HN 0.705 nan 8.230 nan 0.000 0.445 191 N N 1.003 119.888 118.700 0.307 0.000 2.392 191 N HA 0.166 4.906 4.740 -0.000 0.000 0.283 191 N C 0.400 176.056 175.510 0.244 0.000 1.003 191 N CA -0.462 52.718 53.050 0.217 0.000 0.892 191 N CB 1.769 40.343 38.487 0.145 0.000 1.193 191 N HN 0.601 nan 8.380 nan 0.000 0.487 192 M N 4.127 123.826 119.600 0.165 0.000 2.195 192 M HA -0.095 4.384 4.480 -0.000 0.000 0.260 192 M C 1.244 177.599 176.300 0.092 0.000 1.066 192 M CA 1.836 57.217 55.300 0.135 0.000 1.089 192 M CB -0.093 32.570 32.600 0.105 0.000 1.377 192 M HN 0.491 nan 8.290 nan 0.000 0.411 193 K N -0.573 119.865 120.400 0.063 0.000 2.280 193 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 193 K C 1.221 177.807 176.600 -0.022 0.000 1.047 193 K CA 0.924 57.221 56.287 0.017 0.000 0.942 193 K CB -0.113 32.392 32.500 0.008 0.000 0.739 193 K HN 0.315 nan 8.250 nan 0.000 0.457 194 E N 0.391 120.565 120.200 -0.043 0.000 2.474 194 E HA 0.087 4.436 4.350 -0.000 0.000 0.195 194 E C -0.106 176.374 176.600 -0.199 0.000 1.039 194 E CA 0.089 56.350 56.400 -0.232 0.000 0.881 194 E CB 0.373 29.759 29.700 -0.524 0.000 0.970 194 E HN 0.199 nan 8.360 nan 0.000 0.486 195 L N 1.366 122.630 121.223 0.067 0.000 2.305 195 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 195 L C -0.537 176.353 176.870 0.033 0.000 1.013 195 L CA -0.319 54.622 54.840 0.168 0.000 0.819 195 L CB 1.179 43.381 42.059 0.239 0.000 1.227 195 L HN -0.227 nan 8.230 nan 0.000 0.417 196 K N 6.482 126.887 120.400 0.008 0.000 2.425 196 K HA 0.403 4.723 4.320 -0.000 0.000 0.259 196 K C -0.993 175.583 176.600 -0.039 0.000 0.978 196 K CA -0.666 55.607 56.287 -0.024 0.000 0.883 196 K CB 1.061 33.543 32.500 -0.030 0.000 1.110 196 K HN 0.640 nan 8.250 nan 0.000 0.436 197 L N 7.079 128.265 121.223 -0.062 0.000 2.485 197 L HA 0.071 4.411 4.340 -0.000 0.000 0.279 197 L C 1.276 178.115 176.870 -0.053 0.000 1.124 197 L CA -0.228 54.566 54.840 -0.076 0.000 0.888 197 L CB 0.173 42.166 42.059 -0.109 0.000 1.217 197 L HN 0.681 nan 8.230 nan 0.000 0.464 198 L N 2.961 124.153 121.223 -0.052 0.000 2.022 198 L HA 0.000 4.340 4.340 -0.000 0.000 0.204 198 L C 0.965 177.817 176.870 -0.031 0.000 1.076 198 L CA 1.054 55.868 54.840 -0.044 0.000 0.749 198 L CB -0.210 41.815 42.059 -0.057 0.000 0.903 198 L HN 0.728 nan 8.230 nan 0.000 0.439 199 Q N -1.460 118.322 119.800 -0.029 0.000 2.534 199 Q HA 0.312 4.652 4.340 -0.000 0.000 0.290 199 Q C -1.317 174.683 176.000 0.001 0.000 0.991 199 Q CA -0.747 55.050 55.803 -0.011 0.000 0.783 199 Q CB 1.735 30.471 28.738 -0.004 0.000 1.470 199 Q HN -0.162 nan 8.270 nan 0.000 0.406 200 T N 2.117 116.678 114.554 0.012 0.000 2.729 200 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 200 T C 1.083 175.803 174.700 0.033 0.000 0.928 200 T CA -0.245 61.869 62.100 0.023 0.000 1.045 200 T CB 0.050 68.932 68.868 0.023 0.000 0.902 200 T HN 0.487 nan 8.240 nan 0.000 0.500 201 I N 1.854 122.452 120.570 0.047 0.000 2.500 201 I HA 0.209 4.379 4.170 -0.000 0.000 0.252 201 I C 1.446 177.592 176.117 0.048 0.000 1.142 201 I CA 0.284 61.621 61.300 0.061 0.000 1.451 201 I CB 0.094 38.148 38.000 0.090 0.000 1.093 201 I HN 0.649 nan 8.210 nan 0.000 0.430 202 G N 1.061 109.886 108.800 0.042 0.000 2.752 202 G HA2 0.381 4.341 3.960 -0.000 0.000 0.298 202 G HA3 0.381 4.341 3.960 -0.000 0.000 0.298 202 G C -1.160 173.756 174.900 0.027 0.000 1.434 202 G CA -0.646 44.473 45.100 0.031 0.000 1.004 202 G HN -0.103 nan 8.290 nan 0.000 0.560 203 K N 1.531 121.940 120.400 0.015 0.000 2.404 203 K HA 0.521 4.840 4.320 -0.000 0.000 0.257 203 K C 0.496 177.088 176.600 -0.014 0.000 1.026 203 K CA -0.495 55.795 56.287 0.006 0.000 0.951 203 K CB 1.896 34.398 32.500 0.003 0.000 1.203 203 K HN 0.584 nan 8.250 nan 0.000 0.446 204 G N 0.724 109.513 108.800 -0.019 0.000 2.531 204 G HA2 0.051 4.011 3.960 -0.000 0.000 0.313 204 G HA3 0.051 4.011 3.960 -0.000 0.000 0.313 204 G C 0.372 175.190 174.900 -0.138 0.000 1.238 204 G CA -0.329 44.737 45.100 -0.057 0.000 0.994 204 G HN 0.622 nan 8.290 nan 0.000 0.493 205 E N -0.927 119.099 120.200 -0.289 0.000 2.152 205 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 205 E C 1.265 177.463 176.600 -0.669 0.000 0.983 205 E CA 0.888 56.951 56.400 -0.562 0.000 0.818 205 E CB -0.014 29.148 29.700 -0.896 0.000 0.758 205 E HN 0.491 nan 8.360 nan 0.000 0.467 206 F N -0.719 119.228 119.950 -0.005 0.000 2.678 206 F HA 0.373 4.900 4.527 -0.000 0.000 0.305 206 F C 0.898 176.699 175.800 0.002 0.000 1.090 206 F CA 0.067 58.064 58.000 -0.005 0.000 1.272 206 F CB 1.531 40.522 39.000 -0.016 0.000 1.060 206 F HN -0.016 nan 8.300 nan 0.000 0.576 207 G N -0.888 107.973 108.800 0.102 0.000 2.451 207 G HA2 0.371 4.331 3.960 -0.000 0.000 0.292 207 G HA3 0.371 4.331 3.960 -0.000 0.000 0.292 207 G C -2.345 172.591 174.900 0.060 0.000 1.427 207 G CA -0.741 44.411 45.100 0.088 0.000 0.792 207 G HN -0.206 nan 8.290 nan 0.000 0.498 208 D N -0.767 119.678 120.400 0.075 0.000 2.433 208 D HA 0.656 5.296 4.640 -0.000 0.000 0.236 208 D C -0.631 175.721 176.300 0.087 0.000 1.026 208 D CA -0.247 53.795 54.000 0.070 0.000 0.884 208 D CB 2.453 43.298 40.800 0.074 0.000 1.384 208 D HN 0.280 nan 8.370 nan 0.000 0.477 209 V N 1.774 121.731 119.914 0.071 0.000 2.588 209 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 209 V C -0.236 175.897 176.094 0.064 0.000 1.042 209 V CA -0.605 61.740 62.300 0.076 0.000 0.877 209 V CB 1.736 33.600 31.823 0.069 0.000 0.996 209 V HN 0.435 nan 8.190 nan 0.000 0.425 210 M N 4.619 124.252 119.600 0.056 0.000 2.530 210 M HA 0.582 5.062 4.480 -0.000 0.000 0.307 210 M C -1.039 175.274 176.300 0.022 0.000 1.161 210 M CA -0.794 54.523 55.300 0.029 0.000 0.903 210 M CB 2.365 34.963 32.600 -0.004 0.000 1.711 210 M HN 0.549 nan 8.290 nan 0.000 0.451 211 L N 1.604 122.829 121.223 0.003 0.000 2.371 211 L HA 0.869 5.208 4.340 -0.000 0.000 0.272 211 L C -0.094 176.727 176.870 -0.082 0.000 1.124 211 L CA 0.657 55.462 54.840 -0.057 0.000 0.816 211 L CB 0.906 42.902 42.059 -0.105 0.000 1.129 211 L HN 0.756 nan 8.230 nan 0.000 0.448 212 G N 2.583 111.322 108.800 -0.101 0.000 2.866 212 G HA2 0.375 4.335 3.960 -0.000 0.000 0.289 212 G HA3 0.375 4.335 3.960 -0.000 0.000 0.289 212 G C -1.989 172.875 174.900 -0.059 0.000 1.396 212 G CA -0.455 44.604 45.100 -0.067 0.000 0.848 212 G HN 0.630 nan 8.290 nan 0.000 0.515 213 D N -0.832 119.561 120.400 -0.013 0.000 2.620 213 D HA 0.385 5.025 4.640 -0.000 0.000 0.252 213 D C -1.899 174.444 176.300 0.072 0.000 1.207 213 D CA -0.399 53.603 54.000 0.003 0.000 0.884 213 D CB 2.103 42.884 40.800 -0.031 0.000 1.262 213 D HN 0.218 nan 8.370 nan 0.000 0.552 214 Y N 4.008 124.290 120.300 -0.031 0.000 2.338 214 Y HA 0.299 4.849 4.550 -0.000 0.000 0.328 214 Y C 0.454 176.350 175.900 -0.006 0.000 0.965 214 Y CA -0.538 57.555 58.100 -0.013 0.000 1.208 214 Y CB 0.740 39.202 38.460 0.003 0.000 1.132 214 Y HN 0.536 nan 8.280 nan 0.000 0.469 215 R N 4.174 124.412 120.500 -0.437 0.000 3.416 215 R HA -0.250 4.090 4.340 -0.000 0.000 0.263 215 R C 1.041 177.279 176.300 -0.104 0.000 1.053 215 R CA 1.082 57.008 56.100 -0.289 0.000 0.705 215 R CB -1.708 28.414 30.300 -0.296 0.000 1.124 215 R HN 1.311 nan 8.270 nan 0.000 0.444 216 G N -1.328 107.427 108.800 -0.075 0.000 2.225 216 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 216 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 216 G C -0.071 174.825 174.900 -0.007 0.000 0.988 216 G CA 0.373 45.452 45.100 -0.035 0.000 0.625 216 G HN 0.522 nan 8.290 nan 0.000 0.527 217 N N 0.394 119.107 118.700 0.022 0.000 2.361 217 N HA 0.538 5.278 4.740 -0.000 0.000 0.302 217 N C -0.175 175.351 175.510 0.026 0.000 1.074 217 N CA -0.796 52.276 53.050 0.037 0.000 0.850 217 N CB 1.260 39.790 38.487 0.072 0.000 1.228 217 N HN 0.170 nan 8.380 nan 0.000 0.491 218 K N 0.943 121.330 120.400 -0.021 0.000 2.436 218 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 218 K C -0.808 175.770 176.600 -0.036 0.000 0.999 218 K CA 0.098 56.307 56.287 -0.130 0.000 0.980 218 K CB 0.672 32.984 32.500 -0.313 0.000 0.919 218 K HN 0.168 nan 8.250 nan 0.000 0.484 219 V N 0.948 120.829 119.914 -0.056 0.000 3.188 219 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 219 V C -1.454 174.675 176.094 0.058 0.000 1.232 219 V CA -0.887 61.447 62.300 0.055 0.000 1.043 219 V CB 2.284 34.148 31.823 0.068 0.000 1.068 219 V HN 0.889 nan 8.190 nan 0.000 0.439 220 A N 2.398 125.289 122.820 0.119 0.000 2.304 220 A HA 0.855 5.175 4.320 -0.000 0.000 0.323 220 A C -1.164 176.463 177.584 0.072 0.000 1.195 220 A CA -0.452 51.659 52.037 0.122 0.000 0.826 220 A CB 1.414 20.512 19.000 0.164 0.000 1.184 220 A HN 0.789 nan 8.150 nan 0.000 0.496 221 V N 2.795 122.743 119.914 0.056 0.000 2.487 221 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 221 V C 0.001 176.165 176.094 0.117 0.000 1.028 221 V CA -0.635 61.699 62.300 0.057 0.000 0.860 221 V CB 1.557 33.350 31.823 -0.050 0.000 0.991 221 V HN 0.953 nan 8.190 nan 0.000 0.427 222 K N 3.970 124.479 120.400 0.182 0.000 2.259 222 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 222 K C -0.781 175.989 176.600 0.283 0.000 0.936 222 K CA -0.451 55.953 56.287 0.194 0.000 0.810 222 K CB 1.894 34.475 32.500 0.134 0.000 1.143 222 K HN 0.951 nan 8.250 nan 0.000 0.427 223 C N 2.650 122.084 119.300 0.225 0.000 2.634 223 C HA 0.703 5.163 4.460 -0.000 0.000 0.313 223 C C -0.396 174.655 174.990 0.102 0.000 1.198 223 C CA -1.090 58.010 59.018 0.137 0.000 1.605 223 C CB -0.124 27.678 27.740 0.103 0.000 2.196 223 C HN 0.791 nan 8.230 nan 0.000 0.486 224 I N 2.921 123.540 120.570 0.081 0.000 2.354 224 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 224 I C 0.319 176.470 176.117 0.058 0.000 0.989 224 I CA -0.278 61.077 61.300 0.092 0.000 1.188 224 I CB 1.238 39.313 38.000 0.125 0.000 1.342 224 I HN 0.712 nan 8.210 nan 0.000 0.457 225 K N 4.079 124.522 120.400 0.072 0.000 2.107 225 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 225 K C 0.822 177.460 176.600 0.064 0.000 1.012 225 K CA -0.484 55.833 56.287 0.050 0.000 0.920 225 K CB 0.276 32.798 32.500 0.036 0.000 1.033 225 K HN 0.609 nan 8.250 nan 0.000 0.478 226 N N 1.873 120.597 118.700 0.040 0.000 2.727 226 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 226 N C -1.237 174.298 175.510 0.041 0.000 1.048 226 N CA 0.695 53.770 53.050 0.043 0.000 0.714 226 N CB -0.672 37.857 38.487 0.069 0.000 0.959 226 N HN 0.629 nan 8.380 nan 0.000 0.544 227 D N -0.653 119.763 120.400 0.026 0.000 2.795 227 D HA 0.528 5.168 4.640 -0.000 0.000 0.335 227 D C 1.171 177.473 176.300 0.004 0.000 1.262 227 D CA 0.255 54.270 54.000 0.025 0.000 0.885 227 D CB 0.311 41.136 40.800 0.043 0.000 1.047 227 D HN 0.321 nan 8.370 nan 0.000 0.500 228 A N 0.526 123.347 122.820 0.002 0.000 1.927 228 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 228 A C 2.056 179.634 177.584 -0.010 0.000 1.185 228 A CA 2.420 54.453 52.037 -0.008 0.000 0.639 228 A CB -0.757 18.241 19.000 -0.002 0.000 0.820 228 A HN 0.494 nan 8.150 nan 0.000 0.451 229 T N -5.026 109.529 114.554 0.002 0.000 3.107 229 T HA 0.475 4.825 4.350 -0.000 0.000 0.249 229 T C 1.023 175.732 174.700 0.015 0.000 1.096 229 T CA 1.029 63.132 62.100 0.005 0.000 1.012 229 T CB 0.106 68.981 68.868 0.011 0.000 0.977 229 T HN 1.901 nan 8.240 nan 0.000 0.527 230 A N 1.512 124.344 122.820 0.021 0.000 2.979 230 A HA -0.300 4.020 4.320 -0.000 0.000 0.260 230 A C 1.658 179.322 177.584 0.134 0.000 1.282 230 A CA 1.526 53.600 52.037 0.062 0.000 0.971 230 A CB -2.617 16.388 19.000 0.009 0.000 1.124 230 A HN 0.848 nan 8.150 nan 0.000 0.826 231 Q N -1.069 118.776 119.800 0.075 0.000 2.230 231 Q HA 0.231 4.570 4.340 -0.000 0.000 0.202 231 Q C 2.010 178.034 176.000 0.041 0.000 0.963 231 Q CA 1.570 57.407 55.803 0.056 0.000 0.866 231 Q CB -0.426 28.328 28.738 0.026 0.000 0.931 231 Q HN 1.392 nan 8.270 nan 0.000 0.452 232 A N 1.276 124.127 122.820 0.052 0.000 1.873 232 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 232 A C 1.886 179.488 177.584 0.030 0.000 1.186 232 A CA 1.128 53.180 52.037 0.024 0.000 0.616 232 A CB -0.879 18.141 19.000 0.034 0.000 0.823 232 A HN 0.524 nan 8.150 nan 0.000 0.442 233 F N 0.823 120.746 119.950 -0.045 0.000 2.069 233 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 233 F C 1.909 177.675 175.800 -0.057 0.000 1.113 233 F CA 1.934 59.902 58.000 -0.052 0.000 1.214 233 F CB -0.399 38.565 39.000 -0.060 0.000 0.978 233 F HN 0.149 nan 8.300 nan 0.000 0.474 234 L N 0.151 121.329 121.223 -0.075 0.000 2.012 234 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 234 L C 2.879 179.612 176.870 -0.229 0.000 1.073 234 L CA 1.355 56.086 54.840 -0.182 0.000 0.748 234 L CB -1.363 40.701 42.059 0.008 0.000 0.891 234 L HN 0.303 nan 8.230 nan 0.000 0.431 235 A N -0.358 122.376 122.820 -0.142 0.000 1.908 235 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 235 A C 2.258 179.727 177.584 -0.192 0.000 1.181 235 A CA 2.149 54.105 52.037 -0.134 0.000 0.627 235 A CB -0.553 18.395 19.000 -0.087 0.000 0.818 235 A HN 0.501 nan 8.150 nan 0.000 0.445 236 E N -0.543 119.523 120.200 -0.224 0.000 2.072 236 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 236 E C 2.205 178.615 176.600 -0.317 0.000 0.982 236 E CA 0.818 57.082 56.400 -0.227 0.000 0.803 236 E CB -0.223 29.373 29.700 -0.173 0.000 0.755 236 E HN 0.549 nan 8.360 nan 0.000 0.453 237 A N 0.508 123.053 122.820 -0.458 0.000 1.858 237 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 237 A C 2.375 179.693 177.584 -0.444 0.000 1.190 237 A CA 1.822 53.555 52.037 -0.506 0.000 0.617 237 A CB -0.737 17.846 19.000 -0.694 0.000 0.827 237 A HN 0.255 nan 8.150 nan 0.000 0.443 238 S N -0.798 114.689 115.700 -0.356 0.000 2.359 238 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 238 S C 1.953 176.377 174.600 -0.295 0.000 1.038 238 S CA 1.547 59.579 58.200 -0.280 0.000 1.051 238 S CB -0.862 62.234 63.200 -0.174 0.000 0.944 238 S HN 0.467 nan 8.310 nan 0.000 0.433 239 V N 2.099 121.840 119.914 -0.289 0.000 2.392 239 V HA -0.211 3.908 4.120 -0.000 0.000 0.249 239 V C 2.029 177.835 176.094 -0.479 0.000 1.059 239 V CA 1.890 63.971 62.300 -0.366 0.000 1.051 239 V CB -0.483 31.088 31.823 -0.419 0.000 0.658 239 V HN 0.503 nan 8.190 nan 0.000 0.455 240 M N 0.209 119.514 119.600 -0.492 0.000 2.213 240 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 240 M C 2.135 178.086 176.300 -0.581 0.000 1.062 240 M CA 2.198 57.164 55.300 -0.557 0.000 1.105 240 M CB -0.747 31.569 32.600 -0.473 0.000 1.385 240 M HN 0.693 nan 8.290 nan 0.000 0.417 241 T N -2.245 111.913 114.554 -0.660 0.000 3.051 241 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 241 T C 1.404 175.952 174.700 -0.253 0.000 1.127 241 T CA 0.948 62.572 62.100 -0.794 0.000 1.107 241 T CB -0.190 68.165 68.868 -0.856 0.000 0.898 241 T HN 0.497 nan 8.240 nan 0.000 0.517 242 Q N 0.098 119.768 119.800 -0.216 0.000 2.282 242 Q HA 0.413 4.753 4.340 -0.000 0.000 0.206 242 Q C -0.066 175.925 176.000 -0.015 0.000 0.878 242 Q CA -0.075 55.701 55.803 -0.045 0.000 0.944 242 Q CB 0.425 29.176 28.738 0.022 0.000 1.100 242 Q HN 0.511 nan 8.270 nan 0.000 0.509 243 L N 1.004 122.136 121.223 -0.152 0.000 2.295 243 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 243 L C -0.162 176.680 176.870 -0.047 0.000 1.035 243 L CA -0.497 54.297 54.840 -0.076 0.000 0.806 243 L CB 1.286 43.126 42.059 -0.366 0.000 1.214 243 L HN -0.049 nan 8.230 nan 0.000 0.426 244 R N 2.404 122.913 120.500 0.015 0.000 2.810 244 R HA 0.382 4.722 4.340 -0.000 0.000 0.280 244 R C -1.639 174.473 176.300 -0.313 0.000 1.517 244 R CA -0.647 55.405 56.100 -0.080 0.000 1.063 244 R CB 0.921 31.246 30.300 0.041 0.000 1.275 244 R HN 0.750 nan 8.270 nan 0.000 0.464 245 H N 0.331 119.090 119.070 -0.518 0.000 2.996 245 H HA 0.165 4.721 4.556 -0.000 0.000 0.368 245 H C 0.470 175.628 175.328 -0.284 0.000 1.185 245 H CA -0.153 55.534 56.048 -0.601 0.000 1.160 245 H CB 2.135 31.262 29.762 -1.060 0.000 1.820 245 H HN 0.356 nan 8.280 nan 0.000 0.547 246 S N 2.131 117.383 115.700 -0.746 0.000 2.555 246 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 246 S C 0.307 174.783 174.600 -0.207 0.000 0.978 246 S CA 0.757 58.721 58.200 -0.392 0.000 0.934 246 S CB -0.101 62.883 63.200 -0.359 0.000 0.766 246 S HN 0.654 nan 8.310 nan 0.000 0.533 247 N N 0.853 119.526 118.700 -0.045 0.000 2.282 247 N HA 0.373 5.113 4.740 -0.000 0.000 0.240 247 N C -1.030 174.584 175.510 0.173 0.000 1.182 247 N CA -0.004 53.137 53.050 0.152 0.000 0.874 247 N CB 0.840 39.482 38.487 0.259 0.000 1.126 247 N HN 0.417 nan 8.380 nan 0.000 0.516 248 L N 1.090 122.389 121.223 0.127 0.000 2.362 248 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 248 L C 0.092 177.042 176.870 0.132 0.000 0.998 248 L CA -0.921 54.028 54.840 0.182 0.000 0.820 248 L CB 2.750 44.851 42.059 0.069 0.000 1.270 248 L HN -0.270 nan 8.230 nan 0.000 0.415 249 V N 2.616 122.666 119.914 0.227 0.000 2.617 249 V HA -0.094 4.026 4.120 -0.000 0.000 0.304 249 V C 0.373 176.523 176.094 0.093 0.000 1.040 249 V CA 0.211 62.600 62.300 0.147 0.000 1.149 249 V CB 0.924 32.850 31.823 0.172 0.000 0.914 249 V HN 0.706 nan 8.190 nan 0.000 0.487 250 Q N 3.980 123.804 119.800 0.040 0.000 2.267 250 Q HA 0.391 4.731 4.340 -0.000 0.000 0.255 250 Q C -0.734 175.274 176.000 0.014 0.000 0.923 250 Q CA -0.422 55.386 55.803 0.009 0.000 0.925 250 Q CB 1.356 30.108 28.738 0.024 0.000 1.195 250 Q HN 0.645 nan 8.270 nan 0.000 0.417 251 L N 4.885 126.081 121.223 -0.046 0.000 2.455 251 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 251 L C -0.347 176.582 176.870 0.098 0.000 1.174 251 L CA 0.793 55.591 54.840 -0.071 0.000 0.869 251 L CB 0.347 42.206 42.059 -0.332 0.000 1.130 251 L HN 0.973 nan 8.230 nan 0.000 0.474 252 L N 4.382 125.664 121.223 0.098 0.000 2.537 252 L HA 0.521 4.861 4.340 -0.000 0.000 0.224 252 L C 0.956 177.948 176.870 0.204 0.000 1.065 252 L CA 0.407 55.335 54.840 0.147 0.000 0.860 252 L CB -0.033 42.048 42.059 0.037 0.000 1.086 252 L HN 0.881 nan 8.230 nan 0.000 0.482 253 G N -0.774 108.110 108.800 0.140 0.000 2.324 253 G HA2 0.328 4.288 3.960 -0.000 0.000 0.293 253 G HA3 0.328 4.288 3.960 -0.000 0.000 0.293 253 G C -2.108 172.838 174.900 0.077 0.000 1.297 253 G CA -0.529 44.679 45.100 0.179 0.000 0.853 253 G HN -0.302 nan 8.290 nan 0.000 0.535 254 V N 0.283 120.271 119.914 0.124 0.000 2.769 254 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 254 V C -0.410 175.792 176.094 0.179 0.000 1.061 254 V CA -0.727 61.669 62.300 0.161 0.000 0.931 254 V CB 1.819 33.741 31.823 0.165 0.000 1.010 254 V HN 0.641 nan 8.190 nan 0.000 0.433 255 I N 4.302 125.012 120.570 0.234 0.000 2.439 255 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 255 I C -1.049 175.162 176.117 0.155 0.000 1.021 255 I CA -0.672 60.749 61.300 0.202 0.000 1.091 255 I CB 2.067 40.211 38.000 0.240 0.000 1.242 255 I HN 0.226 nan 8.210 nan 0.000 0.439 256 V N 6.175 126.148 119.914 0.099 0.000 2.325 256 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 256 V C -0.165 175.935 176.094 0.010 0.000 1.016 256 V CA -0.686 61.614 62.300 -0.000 0.000 0.818 256 V CB 1.327 33.161 31.823 0.019 0.000 1.019 256 V HN 0.673 nan 8.190 nan 0.000 0.434 257 E N 3.380 123.575 120.200 -0.008 0.000 2.259 257 E HA 0.240 4.590 4.350 -0.000 0.000 0.281 257 E C 0.378 176.965 176.600 -0.022 0.000 1.027 257 E CA -0.474 55.933 56.400 0.012 0.000 0.838 257 E CB 1.401 31.124 29.700 0.038 0.000 1.066 257 E HN 0.452 nan 8.360 nan 0.000 0.401 258 E N 2.413 122.609 120.200 -0.006 0.000 2.331 258 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 258 E C 0.983 177.569 176.600 -0.023 0.000 1.008 258 E CA 1.089 57.480 56.400 -0.014 0.000 0.843 258 E CB 0.114 29.813 29.700 -0.001 0.000 0.761 258 E HN 0.320 nan 8.360 nan 0.000 0.507 259 K N -1.028 119.360 120.400 -0.019 0.000 2.283 259 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 259 K C 1.523 178.097 176.600 -0.045 0.000 1.048 259 K CA 0.980 57.254 56.287 -0.021 0.000 0.948 259 K CB 0.016 32.512 32.500 -0.006 0.000 0.742 259 K HN 0.216 nan 8.250 nan 0.000 0.458 260 G N -0.851 107.904 108.800 -0.074 0.000 2.318 260 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.172 260 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.172 260 G C 0.381 175.161 174.900 -0.200 0.000 1.002 260 G CA -0.485 44.541 45.100 -0.123 0.000 0.697 260 G HN 0.475 nan 8.290 nan 0.000 0.483 261 G N 0.835 109.530 108.800 -0.176 0.000 2.367 261 G HA2 0.512 4.471 3.960 -0.000 0.000 0.280 261 G HA3 0.512 4.471 3.960 -0.000 0.000 0.280 261 G C 0.041 174.601 174.900 -0.567 0.000 1.175 261 G CA 0.002 44.913 45.100 -0.315 0.000 1.001 261 G HN 0.586 nan 8.290 nan 0.000 0.437 262 L N 2.880 123.577 121.223 -0.876 0.000 2.298 262 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 262 L C -0.821 175.494 176.870 -0.926 0.000 1.013 262 L CA -0.827 53.414 54.840 -0.998 0.000 0.824 262 L CB 1.110 42.357 42.059 -1.353 0.000 1.221 262 L HN 0.489 nan 8.230 nan 0.000 0.418 263 Y N 3.168 123.454 120.300 -0.024 0.000 2.499 263 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 263 Y C -0.127 175.955 175.900 0.303 0.000 0.987 263 Y CA -0.791 57.405 58.100 0.160 0.000 1.044 263 Y CB 2.451 40.953 38.460 0.070 0.000 1.245 263 Y HN 0.335 nan 8.280 nan 0.000 0.461 264 I N 3.265 124.064 120.570 0.381 0.000 2.382 264 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 264 I C -1.005 175.189 176.117 0.128 0.000 1.007 264 I CA -0.850 60.565 61.300 0.192 0.000 1.142 264 I CB 1.221 39.273 38.000 0.087 0.000 1.289 264 I HN 0.272 nan 8.210 nan 0.000 0.453 265 V N 5.725 125.678 119.914 0.066 0.000 2.432 265 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 265 V C 0.330 176.432 176.094 0.014 0.000 1.043 265 V CA 0.013 62.320 62.300 0.011 0.000 0.925 265 V CB 1.424 33.187 31.823 -0.099 0.000 0.985 265 V HN 0.714 nan 8.190 nan 0.000 0.466 266 T N 3.474 118.052 114.554 0.039 0.000 2.906 266 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 266 T C -0.360 174.388 174.700 0.080 0.000 1.075 266 T CA -0.646 61.487 62.100 0.055 0.000 1.005 266 T CB 1.680 70.588 68.868 0.067 0.000 1.136 266 T HN 0.939 nan 8.240 nan 0.000 0.498 267 E N 1.463 121.712 120.200 0.080 0.000 2.415 267 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 267 E C -0.982 175.704 176.600 0.143 0.000 1.038 267 E CA -0.399 56.061 56.400 0.101 0.000 0.921 267 E CB 0.383 30.125 29.700 0.071 0.000 0.950 267 E HN 0.535 nan 8.360 nan 0.000 0.438 268 Y N 3.702 124.018 120.300 0.026 0.000 2.319 268 Y HA 0.186 4.736 4.550 -0.000 0.000 0.328 268 Y C -0.437 175.474 175.900 0.017 0.000 1.133 268 Y CA -0.784 57.330 58.100 0.023 0.000 1.265 268 Y CB 0.933 39.408 38.460 0.026 0.000 1.218 268 Y HN 0.486 nan 8.280 nan 0.000 0.508 269 M N 7.297 126.576 119.600 -0.534 0.000 2.027 269 M HA 0.313 4.793 4.480 -0.000 0.000 0.329 269 M C 0.928 176.719 176.300 -0.849 0.000 0.971 269 M CA -0.421 54.581 55.300 -0.497 0.000 0.933 269 M CB 0.716 33.169 32.600 -0.244 0.000 1.392 269 M HN 0.926 nan 8.290 nan 0.000 0.394 270 A N 3.026 125.295 122.820 -0.919 0.000 1.997 270 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 270 A C 1.739 179.178 177.584 -0.243 0.000 1.172 270 A CA 1.622 53.275 52.037 -0.640 0.000 0.645 270 A CB -0.131 18.759 19.000 -0.182 0.000 0.813 270 A HN 0.635 nan 8.150 nan 0.000 0.454 271 K N -0.436 119.855 120.400 -0.182 0.000 2.458 271 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 271 K C 1.095 177.679 176.600 -0.027 0.000 1.024 271 K CA 0.633 56.892 56.287 -0.047 0.000 1.108 271 K CB -0.772 31.688 32.500 -0.066 0.000 0.846 271 K HN 0.707 nan 8.250 nan 0.000 0.518 272 G N 1.742 110.488 108.800 -0.089 0.000 2.752 272 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.234 272 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.234 272 G C -0.077 174.786 174.900 -0.061 0.000 1.367 272 G CA -0.060 45.013 45.100 -0.045 0.000 0.879 272 G HN 0.377 nan 8.290 nan 0.000 0.563 273 S N -0.902 114.776 115.700 -0.036 0.000 2.573 273 S HA 0.318 4.788 4.470 -0.000 0.000 0.277 273 S C 1.619 176.182 174.600 -0.062 0.000 1.346 273 S CA 0.478 58.644 58.200 -0.057 0.000 1.034 273 S CB 1.340 64.521 63.200 -0.032 0.000 0.879 273 S HN 1.977 nan 8.310 nan 0.000 0.528 274 L N 3.774 124.920 121.223 -0.128 0.000 2.131 274 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 274 L C 2.288 179.128 176.870 -0.049 0.000 1.092 274 L CA 1.496 56.224 54.840 -0.186 0.000 0.759 274 L CB -0.901 40.978 42.059 -0.299 0.000 0.903 274 L HN 0.730 nan 8.230 nan 0.000 0.435 275 V N 0.100 120.008 119.914 -0.010 0.000 2.231 275 V HA -0.345 3.774 4.120 -0.000 0.000 0.248 275 V C 2.337 178.472 176.094 0.068 0.000 1.054 275 V CA 2.209 64.537 62.300 0.047 0.000 1.015 275 V CB -0.797 31.066 31.823 0.067 0.000 0.638 275 V HN 0.472 nan 8.190 nan 0.000 0.444 276 D N -1.225 119.214 120.400 0.064 0.000 2.084 276 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 276 D C 1.971 178.328 176.300 0.094 0.000 0.990 276 D CA 1.784 55.827 54.000 0.072 0.000 0.826 276 D CB -0.495 40.342 40.800 0.063 0.000 0.971 276 D HN 0.556 nan 8.370 nan 0.000 0.453 277 Y N 1.578 121.866 120.300 -0.020 0.000 2.139 277 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 277 Y C 2.280 178.204 175.900 0.039 0.000 1.179 277 Y CA 1.454 59.551 58.100 -0.004 0.000 1.161 277 Y CB -0.399 38.029 38.460 -0.053 0.000 0.970 277 Y HN -0.062 nan 8.280 nan 0.000 0.511 278 L N -0.564 120.736 121.223 0.129 0.000 2.005 278 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 278 L C 2.635 179.578 176.870 0.122 0.000 1.072 278 L CA 1.628 56.532 54.840 0.107 0.000 0.744 278 L CB -0.533 41.561 42.059 0.059 0.000 0.895 278 L HN 0.127 nan 8.230 nan 0.000 0.433 279 R N -0.000 120.555 120.500 0.092 0.000 2.083 279 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 279 R C 2.629 178.940 176.300 0.018 0.000 1.137 279 R CA 1.762 57.906 56.100 0.074 0.000 0.951 279 R CB -0.593 29.747 30.300 0.067 0.000 0.851 279 R HN 0.506 nan 8.270 nan 0.000 0.434 280 S N 1.157 116.847 115.700 -0.016 0.000 2.363 280 S HA -0.190 4.280 4.470 -0.000 0.000 0.218 280 S C 2.030 176.578 174.600 -0.086 0.000 1.035 280 S CA 0.977 59.147 58.200 -0.050 0.000 1.043 280 S CB -0.411 62.754 63.200 -0.059 0.000 0.986 280 S HN 0.269 nan 8.310 nan 0.000 0.423 281 R N 1.671 122.069 120.500 -0.171 0.000 2.092 281 R HA 0.190 4.530 4.340 -0.000 0.000 0.231 281 R C 1.676 177.929 176.300 -0.079 0.000 1.119 281 R CA 0.482 56.481 56.100 -0.168 0.000 0.970 281 R CB -1.303 28.796 30.300 -0.334 0.000 0.864 281 R HN 0.669 nan 8.270 nan 0.000 0.440 282 G N 1.668 110.469 108.800 0.002 0.000 2.791 282 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.256 282 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.256 282 G C 0.675 175.478 174.900 -0.162 0.000 1.380 282 G CA 0.321 45.410 45.100 -0.019 0.000 0.904 282 G HN 0.369 nan 8.290 nan 0.000 0.563 283 R N -0.024 119.981 120.500 -0.824 0.000 2.153 283 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 283 R C 2.457 178.618 176.300 -0.232 0.000 1.158 283 R CA 3.309 58.952 56.100 -0.761 0.000 0.975 283 R CB -1.954 27.854 30.300 -0.821 0.000 0.871 283 R HN 1.481 nan 8.270 nan 0.000 0.450 284 S N -0.671 114.919 115.700 -0.184 0.000 2.555 284 S HA 0.075 4.545 4.470 -0.000 0.000 0.230 284 S C 1.753 176.322 174.600 -0.052 0.000 0.978 284 S CA 0.581 58.721 58.200 -0.100 0.000 0.934 284 S CB 0.182 63.326 63.200 -0.094 0.000 0.766 284 S HN 0.179 nan 8.310 nan 0.000 0.533 285 V N 0.277 120.174 119.914 -0.029 0.000 2.996 285 V HA 0.345 4.465 4.120 -0.000 0.000 0.235 285 V C 0.575 176.691 176.094 0.037 0.000 1.205 285 V CA 0.089 62.386 62.300 -0.005 0.000 1.225 285 V CB -0.172 31.633 31.823 -0.029 0.000 0.995 285 V HN 0.393 nan 8.190 nan 0.000 0.484 286 L N 2.179 123.466 121.223 0.106 0.000 2.342 286 L HA 0.532 4.871 4.340 -0.000 0.000 0.285 286 L C 0.992 177.931 176.870 0.115 0.000 1.095 286 L CA -0.001 54.922 54.840 0.138 0.000 0.843 286 L CB 0.121 42.321 42.059 0.235 0.000 1.201 286 L HN 0.288 nan 8.230 nan 0.000 0.445 287 G N 1.769 110.592 108.800 0.038 0.000 2.621 287 G HA2 0.298 4.258 3.960 -0.000 0.000 0.271 287 G HA3 0.298 4.258 3.960 -0.000 0.000 0.271 287 G C 1.005 175.903 174.900 -0.002 0.000 1.236 287 G CA 0.054 45.163 45.100 0.016 0.000 0.958 287 G HN 0.725 nan 8.290 nan 0.000 0.512 288 G N -0.795 107.997 108.800 -0.012 0.000 2.408 288 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 288 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 288 G C 1.292 176.266 174.900 0.124 0.000 1.150 288 G CA 1.279 46.394 45.100 0.024 0.000 0.776 288 G HN 0.513 nan 8.290 nan 0.000 0.542 289 D N -0.155 120.281 120.400 0.059 0.000 2.117 289 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 289 D C 2.436 178.726 176.300 -0.017 0.000 0.987 289 D CA 0.983 55.062 54.000 0.132 0.000 0.829 289 D CB -0.561 40.277 40.800 0.062 0.000 0.961 289 D HN 0.266 nan 8.370 nan 0.000 0.460 290 C N 0.624 119.857 119.300 -0.111 0.000 2.413 290 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 290 C C 2.874 177.622 174.990 -0.403 0.000 1.236 290 C CA 0.402 59.232 59.018 -0.313 0.000 1.735 290 C CB -1.225 26.374 27.740 -0.235 0.000 2.031 290 C HN 0.292 nan 8.230 nan 0.000 0.474 291 L N 0.180 121.271 121.223 -0.220 0.000 2.017 291 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 291 L C 2.552 179.387 176.870 -0.059 0.000 1.073 291 L CA 1.374 56.070 54.840 -0.240 0.000 0.745 291 L CB -0.857 40.822 42.059 -0.633 0.000 0.894 291 L HN 0.380 nan 8.230 nan 0.000 0.432 292 L N 0.341 121.601 121.223 0.062 0.000 2.093 292 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 292 L C 2.515 179.420 176.870 0.059 0.000 1.085 292 L CA 1.684 56.601 54.840 0.127 0.000 0.755 292 L CB -0.503 41.578 42.059 0.036 0.000 0.904 292 L HN 0.060 nan 8.230 nan 0.000 0.435 293 K N -0.459 119.919 120.400 -0.037 0.000 2.097 293 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 293 K C 1.950 178.567 176.600 0.030 0.000 1.049 293 K CA 1.811 58.060 56.287 -0.064 0.000 0.933 293 K CB -0.666 31.722 32.500 -0.187 0.000 0.717 293 K HN 0.425 nan 8.250 nan 0.000 0.442 294 F N 0.022 119.980 119.950 0.014 0.000 2.146 294 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 294 F C 2.270 178.112 175.800 0.070 0.000 1.096 294 F CA 0.780 58.785 58.000 0.007 0.000 1.275 294 F CB -0.070 38.907 39.000 -0.039 0.000 1.008 294 F HN 0.003 nan 8.300 nan 0.000 0.480 295 S N 0.756 116.639 115.700 0.304 0.000 2.368 295 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 295 S C 1.975 176.787 174.600 0.353 0.000 1.030 295 S CA 1.046 59.438 58.200 0.321 0.000 0.999 295 S CB -0.515 62.865 63.200 0.301 0.000 0.844 295 S HN 0.268 nan 8.310 nan 0.000 0.459 296 L N 1.240 122.604 121.223 0.234 0.000 2.093 296 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 296 L C 2.196 179.164 176.870 0.163 0.000 1.085 296 L CA 1.049 55.993 54.840 0.175 0.000 0.755 296 L CB -0.623 41.499 42.059 0.106 0.000 0.904 296 L HN 0.184 nan 8.230 nan 0.000 0.435 297 D N -0.237 120.268 120.400 0.174 0.000 2.092 297 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 297 D C 2.287 178.677 176.300 0.150 0.000 0.994 297 D CA 1.349 55.444 54.000 0.159 0.000 0.828 297 D CB -0.319 40.590 40.800 0.182 0.000 0.963 297 D HN 0.064 nan 8.370 nan 0.000 0.450 298 V N 0.429 120.454 119.914 0.186 0.000 2.343 298 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 298 V C 2.722 178.864 176.094 0.079 0.000 1.051 298 V CA 1.430 63.831 62.300 0.167 0.000 1.036 298 V CB -0.544 31.456 31.823 0.296 0.000 0.654 298 V HN 0.365 nan 8.190 nan 0.000 0.451 299 C N 0.231 119.603 119.300 0.120 0.000 2.425 299 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 299 C C 2.701 177.605 174.990 -0.144 0.000 1.280 299 C CA 1.516 60.444 59.018 -0.150 0.000 1.744 299 C CB -0.969 26.744 27.740 -0.046 0.000 1.989 299 C HN 0.648 nan 8.230 nan 0.000 0.491 300 E N 0.211 120.400 120.200 -0.018 0.000 2.150 300 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 300 E C 2.395 178.880 176.600 -0.191 0.000 0.985 300 E CA 1.124 57.518 56.400 -0.009 0.000 0.814 300 E CB -0.204 29.590 29.700 0.157 0.000 0.752 300 E HN 0.751 nan 8.360 nan 0.000 0.466 301 A N 1.176 123.904 122.820 -0.152 0.000 1.902 301 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 301 A C 2.112 179.539 177.584 -0.261 0.000 1.181 301 A CA 1.257 53.153 52.037 -0.235 0.000 0.623 301 A CB -0.261 18.723 19.000 -0.026 0.000 0.818 301 A HN 0.116 nan 8.150 nan 0.000 0.443 302 M N -0.568 118.779 119.600 -0.422 0.000 2.175 302 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 302 M C 1.991 177.878 176.300 -0.688 0.000 1.063 302 M CA 1.686 56.496 55.300 -0.817 0.000 1.119 302 M CB -1.389 30.109 32.600 -1.837 0.000 1.377 302 M HN 0.714 nan 8.290 nan 0.000 0.415 303 E N -0.581 119.373 120.200 -0.410 0.000 2.153 303 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 303 E C 2.058 178.615 176.600 -0.071 0.000 0.988 303 E CA 1.080 57.423 56.400 -0.095 0.000 0.811 303 E CB -0.187 29.513 29.700 0.000 0.000 0.746 303 E HN 0.505 nan 8.360 nan 0.000 0.466 304 Y N 1.072 121.211 120.300 -0.268 0.000 2.163 304 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 304 Y C 1.916 177.764 175.900 -0.088 0.000 1.136 304 Y CA 1.606 59.570 58.100 -0.226 0.000 1.147 304 Y CB -0.214 37.939 38.460 -0.511 0.000 0.987 304 Y HN 0.010 nan 8.280 nan 0.000 0.509 305 L N 0.269 121.465 121.223 -0.045 0.000 2.017 305 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 305 L C 2.600 179.469 176.870 -0.001 0.000 1.073 305 L CA 2.059 56.913 54.840 0.023 0.000 0.745 305 L CB -0.688 41.443 42.059 0.119 0.000 0.894 305 L HN 0.334 nan 8.230 nan 0.000 0.432 306 E N 0.291 120.491 120.200 -0.001 0.000 2.085 306 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 306 E C 2.088 178.669 176.600 -0.032 0.000 0.994 306 E CA 1.237 57.673 56.400 0.059 0.000 0.801 306 E CB -0.182 29.633 29.700 0.191 0.000 0.743 306 E HN 0.473 nan 8.360 nan 0.000 0.453 307 G N 0.202 108.946 108.800 -0.093 0.000 2.509 307 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 307 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 307 G C 1.267 176.043 174.900 -0.206 0.000 1.124 307 G CA 0.358 45.380 45.100 -0.130 0.000 0.776 307 G HN 0.194 nan 8.290 nan 0.000 0.547 308 N N 0.420 118.956 118.700 -0.274 0.000 2.275 308 N HA 0.016 4.756 4.740 -0.000 0.000 0.236 308 N C 0.289 175.527 175.510 -0.453 0.000 1.154 308 N CA -0.159 52.705 53.050 -0.311 0.000 0.866 308 N CB 0.272 38.592 38.487 -0.279 0.000 1.093 308 N HN 0.155 nan 8.380 nan 0.000 0.515 309 N N 0.148 118.667 118.700 -0.301 0.000 2.735 309 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 309 N C -1.416 173.859 175.510 -0.392 0.000 1.083 309 N CA 0.629 53.492 53.050 -0.311 0.000 0.703 309 N CB -1.509 36.769 38.487 -0.347 0.000 1.005 309 N HN 0.226 nan 8.380 nan 0.000 0.550 310 F N -1.085 118.842 119.950 -0.039 0.000 2.522 310 F HA 0.654 5.181 4.527 -0.000 0.000 0.324 310 F C 0.525 176.347 175.800 0.037 0.000 1.077 310 F CA -1.037 56.954 58.000 -0.016 0.000 0.944 310 F CB 1.587 40.568 39.000 -0.032 0.000 1.175 310 F HN -0.259 nan 8.300 nan 0.000 0.468 311 V N 2.743 122.813 119.914 0.260 0.000 2.487 311 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 311 V C 0.622 176.766 176.094 0.083 0.000 1.028 311 V CA -0.540 61.869 62.300 0.182 0.000 0.860 311 V CB 1.335 33.244 31.823 0.143 0.000 0.991 311 V HN 0.854 nan 8.190 nan 0.000 0.427 312 H N 4.906 123.992 119.070 0.026 0.000 2.403 312 H HA 0.040 4.596 4.556 -0.000 0.000 0.298 312 H C 1.476 176.682 175.328 -0.202 0.000 1.059 312 H CA 1.640 57.664 56.048 -0.039 0.000 1.363 312 H CB 0.395 30.164 29.762 0.012 0.000 1.410 312 H HN 0.710 nan 8.280 nan 0.000 0.528 313 R N -0.407 119.977 120.500 -0.193 0.000 4.024 313 R HA -0.214 4.126 4.340 -0.000 0.000 0.391 313 R C -0.371 175.895 176.300 -0.056 0.000 1.157 313 R CA 1.294 57.047 56.100 -0.579 0.000 1.215 313 R CB -1.390 28.342 30.300 -0.948 0.000 1.738 313 R HN 0.335 nan 8.270 nan 0.000 0.566 314 D N -0.261 120.296 120.400 0.261 0.000 2.822 314 D HA 0.131 4.771 4.640 -0.000 0.000 0.327 314 D C -1.085 175.316 176.300 0.167 0.000 1.577 314 D CA -0.411 53.697 54.000 0.181 0.000 0.785 314 D CB 0.409 41.208 40.800 -0.001 0.000 1.199 314 D HN 0.036 nan 8.370 nan 0.000 0.443 315 L N 1.666 122.960 121.223 0.118 0.000 2.418 315 L HA 0.671 5.011 4.340 -0.000 0.000 0.274 315 L C -0.450 176.429 176.870 0.015 0.000 1.135 315 L CA 0.275 55.056 54.840 -0.097 0.000 0.870 315 L CB 0.342 42.407 42.059 0.011 0.000 1.154 315 L HN 0.176 nan 8.230 nan 0.000 0.462 316 A N 3.913 126.667 122.820 -0.110 0.000 2.601 316 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 316 A C 0.504 178.054 177.584 -0.056 0.000 1.075 316 A CA -0.154 51.807 52.037 -0.127 0.000 0.671 316 A CB 0.453 18.943 19.000 -0.850 0.000 1.277 316 A HN 0.987 nan 8.150 nan 0.000 0.417 317 A N 0.533 123.403 122.820 0.083 0.000 2.024 317 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 317 A C 1.969 179.529 177.584 -0.039 0.000 1.164 317 A CA 2.115 54.172 52.037 0.033 0.000 0.643 317 A CB -0.612 18.453 19.000 0.109 0.000 0.806 317 A HN 1.080 nan 8.150 nan 0.000 0.451 318 R N -0.680 119.777 120.500 -0.071 0.000 2.115 318 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 318 R C 0.605 176.840 176.300 -0.108 0.000 1.111 318 R CA 1.514 57.563 56.100 -0.085 0.000 0.976 318 R CB -0.479 29.753 30.300 -0.114 0.000 0.870 318 R HN 0.337 nan 8.270 nan 0.000 0.445 319 N N 0.880 119.493 118.700 -0.146 0.000 2.370 319 N HA 0.089 4.829 4.740 -0.000 0.000 0.198 319 N C -0.884 174.530 175.510 -0.159 0.000 1.156 319 N CA 0.206 53.168 53.050 -0.147 0.000 0.839 319 N CB 1.048 39.443 38.487 -0.153 0.000 0.989 319 N HN 0.014 nan 8.380 nan 0.000 0.468 320 V N 1.974 121.805 119.914 -0.139 0.000 2.409 320 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 320 V C 0.112 176.115 176.094 -0.152 0.000 1.020 320 V CA -0.705 61.509 62.300 -0.143 0.000 0.848 320 V CB 2.050 33.790 31.823 -0.139 0.000 0.990 320 V HN -0.017 nan 8.190 nan 0.000 0.430 321 L N 4.718 125.856 121.223 -0.142 0.000 2.334 321 L HA 0.758 5.098 4.340 -0.000 0.000 0.270 321 L C -0.684 176.070 176.870 -0.193 0.000 1.018 321 L CA -1.034 53.715 54.840 -0.152 0.000 0.811 321 L CB 2.084 44.074 42.059 -0.116 0.000 1.271 321 L HN 0.307 nan 8.230 nan 0.000 0.443 322 V N 0.119 119.897 119.914 -0.227 0.000 2.487 322 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 322 V C 0.215 176.187 176.094 -0.204 0.000 1.028 322 V CA -0.639 61.505 62.300 -0.260 0.000 0.860 322 V CB 1.680 33.230 31.823 -0.456 0.000 0.991 322 V HN 0.949 nan 8.190 nan 0.000 0.427 323 S N 2.532 118.144 115.700 -0.146 0.000 2.634 323 S HA 0.225 4.694 4.470 -0.000 0.000 0.261 323 S C 1.063 175.603 174.600 -0.100 0.000 1.271 323 S CA 0.141 58.265 58.200 -0.125 0.000 0.985 323 S CB 1.066 64.222 63.200 -0.073 0.000 0.968 323 S HN 0.746 nan 8.310 nan 0.000 0.568 324 E N 0.954 121.112 120.200 -0.071 0.000 2.160 324 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 324 E C 0.390 176.989 176.600 -0.002 0.000 0.991 324 E CA 1.906 58.292 56.400 -0.022 0.000 0.810 324 E CB -0.573 29.134 29.700 0.010 0.000 0.742 324 E HN 0.889 nan 8.360 nan 0.000 0.466 325 D N -0.955 119.440 120.400 -0.008 0.000 3.058 325 D HA 0.144 4.784 4.640 -0.000 0.000 0.272 325 D C -0.509 175.788 176.300 -0.005 0.000 1.350 325 D CA -0.362 53.639 54.000 0.002 0.000 0.863 325 D CB -0.465 40.337 40.800 0.004 0.000 1.064 325 D HN -0.020 nan 8.370 nan 0.000 0.488 326 N N -0.535 118.156 118.700 -0.016 0.000 2.714 326 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 326 N C -0.758 174.791 175.510 0.065 0.000 1.117 326 N CA 0.588 53.635 53.050 -0.005 0.000 0.719 326 N CB -1.280 37.206 38.487 -0.000 0.000 1.081 326 N HN 0.310 nan 8.380 nan 0.000 0.557 327 V N 0.632 120.561 119.914 0.025 0.000 2.406 327 V HA 0.557 4.677 4.120 -0.000 0.000 0.272 327 V C 0.907 177.023 176.094 0.037 0.000 1.043 327 V CA -0.768 61.562 62.300 0.050 0.000 0.915 327 V CB 1.502 33.330 31.823 0.008 0.000 0.988 327 V HN 0.352 nan 8.190 nan 0.000 0.466 328 A N 6.343 129.226 122.820 0.105 0.000 2.366 328 A HA 0.657 4.977 4.320 -0.000 0.000 0.272 328 A C 0.088 177.672 177.584 0.000 0.000 1.135 328 A CA -0.359 51.665 52.037 -0.021 0.000 0.804 328 A CB 0.301 19.283 19.000 -0.030 0.000 1.064 328 A HN 0.838 nan 8.150 nan 0.000 0.499 329 K N 1.893 122.270 120.400 -0.038 0.000 2.468 329 K HA 0.497 4.817 4.320 -0.000 0.000 0.252 329 K C -1.162 175.429 176.600 -0.015 0.000 0.932 329 K CA -0.850 55.441 56.287 0.007 0.000 0.794 329 K CB 2.341 34.852 32.500 0.018 0.000 1.241 329 K HN 0.407 nan 8.250 nan 0.000 0.428 330 V N 2.152 122.077 119.914 0.018 0.000 2.811 330 V HA 0.146 4.265 4.120 -0.000 0.000 0.302 330 V C 0.529 176.566 176.094 -0.096 0.000 1.063 330 V CA 0.148 62.407 62.300 -0.068 0.000 1.088 330 V CB 1.036 32.827 31.823 -0.053 0.000 0.982 330 V HN 1.048 nan 8.190 nan 0.000 0.485 331 S N 1.705 117.209 115.700 -0.328 0.000 2.911 331 S HA 0.543 5.013 4.470 -0.000 0.000 0.319 331 S C -0.441 173.702 174.600 -0.762 0.000 1.154 331 S CA -0.382 57.532 58.200 -0.477 0.000 0.857 331 S CB 1.513 64.615 63.200 -0.165 0.000 1.279 331 S HN 0.805 nan 8.310 nan 0.000 0.593 332 D N -0.039 120.051 120.400 -0.515 0.000 3.082 332 D HA -0.148 4.492 4.640 -0.000 0.000 0.234 332 D C -0.842 175.111 176.300 -0.579 0.000 1.159 332 D CA 0.324 54.104 54.000 -0.365 0.000 0.875 332 D CB -1.305 39.373 40.800 -0.204 0.000 0.946 332 D HN 0.518 nan 8.370 nan 0.000 0.411 333 F N 0.047 119.888 119.950 -0.182 0.000 2.663 333 F HA 0.297 4.824 4.527 -0.000 0.000 0.299 333 F C 2.285 177.895 175.800 -0.317 0.000 1.143 333 F CA 0.064 57.868 58.000 -0.328 0.000 1.387 333 F CB 0.304 39.133 39.000 -0.285 0.000 1.019 333 F HN 0.300 nan 8.300 nan 0.000 0.523 334 G N 0.891 109.589 108.800 -0.171 0.000 2.491 334 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 334 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 334 G C 1.477 176.259 174.900 -0.196 0.000 1.180 334 G CA 0.674 45.680 45.100 -0.157 0.000 0.774 334 G HN 0.414 nan 8.290 nan 0.000 0.562 335 L N 1.354 122.413 121.223 -0.273 0.000 2.627 335 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 335 L C 0.536 177.246 176.870 -0.266 0.000 1.144 335 L CA -0.203 54.475 54.840 -0.270 0.000 0.892 335 L CB -0.404 41.471 42.059 -0.308 0.000 1.039 335 L HN -0.004 nan 8.230 nan 0.000 0.442 336 T N 2.005 116.406 114.554 -0.254 0.000 2.769 336 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 336 T C 0.104 174.762 174.700 -0.070 0.000 0.931 336 T CA 0.201 62.194 62.100 -0.178 0.000 1.139 336 T CB 0.479 69.247 68.868 -0.167 0.000 0.881 336 T HN 0.213 nan 8.240 nan 0.000 0.532 337 K N 2.393 122.812 120.400 0.033 0.000 2.509 337 K HA 0.413 4.733 4.320 -0.000 0.000 0.266 337 K C -0.487 176.241 176.600 0.213 0.000 0.987 337 K CA -1.070 55.290 56.287 0.122 0.000 0.868 337 K CB 2.070 34.585 32.500 0.025 0.000 1.421 337 K HN 0.413 nan 8.250 nan 0.000 0.444 338 E N 0.780 121.072 120.200 0.154 0.000 2.425 338 E HA 0.131 4.481 4.350 -0.000 0.000 0.258 338 E C -0.344 176.269 176.600 0.022 0.000 1.151 338 E CA -0.052 56.342 56.400 -0.010 0.000 0.958 338 E CB 0.379 30.002 29.700 -0.127 0.000 0.968 338 E HN 0.588 nan 8.360 nan 0.000 0.451 339 A N 2.757 125.579 122.820 0.004 0.000 2.500 339 A HA -0.084 4.236 4.320 -0.000 0.000 0.286 339 A C 0.326 177.942 177.584 0.053 0.000 1.170 339 A CA 0.390 52.457 52.037 0.050 0.000 0.951 339 A CB -1.058 17.957 19.000 0.025 0.000 0.965 339 A HN 0.529 nan 8.150 nan 0.000 0.551 348 L N 4.234 125.470 121.223 0.022 0.000 2.292 348 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 348 L C -1.667 175.281 176.870 0.130 0.000 1.065 348 L CA -1.878 53.012 54.840 0.082 0.000 0.806 348 L CB 0.898 43.068 42.059 0.186 0.000 1.175 348 L HN 0.334 nan 8.230 nan 0.000 0.431 349 P HA 0.011 nan 4.420 nan 0.000 0.264 349 P C 1.055 178.558 177.300 0.337 0.000 1.236 349 P CA -0.122 63.137 63.100 0.266 0.000 0.811 349 P CB 1.068 32.912 31.700 0.241 0.000 0.840 350 V N 4.831 124.880 119.914 0.225 0.000 2.278 350 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 350 V C 2.390 178.544 176.094 0.101 0.000 1.062 350 V CA 2.061 64.433 62.300 0.119 0.000 1.038 350 V CB -1.051 30.792 31.823 0.033 0.000 0.646 350 V HN 0.550 nan 8.190 nan 0.000 0.447 351 K N -1.659 118.831 120.400 0.150 0.000 2.442 351 K HA -0.133 4.187 4.320 -0.000 0.000 0.198 351 K C 1.714 178.280 176.600 -0.057 0.000 1.042 351 K CA 1.169 57.399 56.287 -0.095 0.000 0.958 351 K CB -0.083 32.223 32.500 -0.323 0.000 0.766 351 K HN 0.605 nan 8.250 nan 0.000 0.474 352 W N 0.623 122.057 121.300 0.222 0.000 2.975 352 W HA 0.118 4.778 4.660 -0.000 0.000 0.316 352 W C 0.029 176.759 176.519 0.351 0.000 1.131 352 W CA -0.169 57.364 57.345 0.313 0.000 1.624 352 W CB 0.542 30.160 29.460 0.263 0.000 1.038 352 W HN -0.199 nan 8.180 nan 0.000 0.571 353 T N 1.595 116.385 114.554 0.393 0.000 2.889 353 T HA 0.499 4.848 4.350 -0.000 0.000 0.291 353 T C 0.366 174.932 174.700 -0.223 0.000 0.995 353 T CA -0.309 61.910 62.100 0.198 0.000 1.092 353 T CB 2.060 71.036 68.868 0.180 0.000 0.954 353 T HN -0.028 nan 8.240 nan 0.000 0.506 354 A N 4.598 127.138 122.820 -0.468 0.000 2.445 354 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 354 A C -1.227 175.914 177.584 -0.739 0.000 1.075 354 A CA -1.201 50.177 52.037 -1.098 0.000 0.777 354 A CB -0.189 18.411 19.000 -0.667 0.000 1.013 354 A HN 0.538 nan 8.150 nan 0.000 0.493 355 P HA -0.224 nan 4.420 nan 0.000 0.214 355 P C 0.883 177.993 177.300 -0.317 0.000 1.169 355 P CA 2.028 64.852 63.100 -0.460 0.000 0.908 355 P CB 0.059 31.506 31.700 -0.422 0.000 0.791 356 E N -0.048 119.968 120.200 -0.306 0.000 2.160 356 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 356 E C 2.027 178.489 176.600 -0.229 0.000 0.991 356 E CA 1.599 57.870 56.400 -0.215 0.000 0.810 356 E CB -1.530 28.063 29.700 -0.178 0.000 0.742 356 E HN 0.212 nan 8.360 nan 0.000 0.466 357 A N 1.110 123.728 122.820 -0.336 0.000 1.873 357 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 357 A C 2.250 179.744 177.584 -0.151 0.000 1.186 357 A CA 1.228 53.053 52.037 -0.354 0.000 0.616 357 A CB -0.727 17.852 19.000 -0.702 0.000 0.823 357 A HN 0.237 nan 8.150 nan 0.000 0.442 358 L N -1.336 119.801 121.223 -0.142 0.000 2.131 358 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 358 L C 2.758 179.592 176.870 -0.061 0.000 1.092 358 L CA 1.715 56.514 54.840 -0.069 0.000 0.759 358 L CB -0.364 41.643 42.059 -0.087 0.000 0.903 358 L HN 0.461 nan 8.230 nan 0.000 0.435 359 R N 0.303 120.751 120.500 -0.088 0.000 2.064 359 R HA 0.026 4.365 4.340 -0.000 0.000 0.221 359 R C 0.592 176.862 176.300 -0.049 0.000 1.136 359 R CA 0.314 56.374 56.100 -0.067 0.000 0.980 359 R CB 0.251 30.503 30.300 -0.080 0.000 0.876 359 R HN 0.265 nan 8.270 nan 0.000 0.437 360 E N 0.685 120.849 120.200 -0.061 0.000 2.373 360 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 360 E C 0.317 176.910 176.600 -0.012 0.000 1.073 360 E CA -0.045 56.331 56.400 -0.040 0.000 0.894 360 E CB 1.079 30.747 29.700 -0.054 0.000 1.008 360 E HN 0.293 nan 8.360 nan 0.000 0.420 361 K N 1.269 121.672 120.400 0.005 0.000 2.418 361 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 361 K C 0.111 176.744 176.600 0.055 0.000 1.035 361 K CA 0.662 56.965 56.287 0.027 0.000 1.003 361 K CB 0.274 32.786 32.500 0.020 0.000 0.793 361 K HN 0.132 nan 8.250 nan 0.000 0.494 362 K N 0.901 121.330 120.400 0.047 0.000 2.164 362 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 362 K C -1.392 175.274 176.600 0.110 0.000 0.951 362 K CA -0.779 55.558 56.287 0.083 0.000 0.844 362 K CB 1.410 33.942 32.500 0.053 0.000 1.099 362 K HN -0.090 nan 8.250 nan 0.000 0.435 363 F N 0.818 120.780 119.950 0.021 0.000 2.523 363 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 363 F C -0.045 175.786 175.800 0.052 0.000 1.061 363 F CA -0.011 58.013 58.000 0.039 0.000 0.967 363 F CB 1.701 40.730 39.000 0.049 0.000 1.218 363 F HN 0.645 nan 8.300 nan 0.000 0.480 364 S N 0.597 116.488 115.700 0.318 0.000 2.625 364 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 364 S C 0.069 174.871 174.600 0.337 0.000 1.161 364 S CA -0.429 57.931 58.200 0.268 0.000 0.820 364 S CB 1.379 64.642 63.200 0.105 0.000 1.137 364 S HN 0.577 nan 8.310 nan 0.000 0.470 365 T N 1.828 116.546 114.554 0.273 0.000 2.778 365 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 365 T C 1.476 176.320 174.700 0.241 0.000 1.050 365 T CA 1.528 63.813 62.100 0.309 0.000 1.137 365 T CB -0.378 68.635 68.868 0.242 0.000 0.860 365 T HN 0.497 nan 8.240 nan 0.000 0.468 366 K N 1.349 121.831 120.400 0.137 0.000 2.209 366 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 366 K C 2.518 179.206 176.600 0.147 0.000 1.048 366 K CA 0.832 57.175 56.287 0.093 0.000 0.940 366 K CB -0.450 32.084 32.500 0.057 0.000 0.729 366 K HN 0.366 nan 8.250 nan 0.000 0.451 367 S N 1.407 117.162 115.700 0.091 0.000 2.414 367 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 367 S C 1.415 176.252 174.600 0.396 0.000 1.022 367 S CA 0.803 59.010 58.200 0.011 0.000 0.958 367 S CB -0.083 62.617 63.200 -0.833 0.000 0.797 367 S HN 0.235 nan 8.310 nan 0.000 0.493 368 D N 1.612 122.349 120.400 0.561 0.000 2.117 368 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 368 D C 2.058 178.723 176.300 0.608 0.000 0.987 368 D CA 0.761 55.154 54.000 0.656 0.000 0.829 368 D CB -0.387 40.819 40.800 0.677 0.000 0.961 368 D HN 0.164 nan 8.370 nan 0.000 0.460 369 V N 1.020 121.133 119.914 0.330 0.000 2.332 369 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 369 V C 2.202 178.483 176.094 0.313 0.000 1.055 369 V CA 1.384 63.714 62.300 0.051 0.000 1.038 369 V CB -0.455 31.208 31.823 -0.267 0.000 0.651 369 V HN 0.406 nan 8.190 nan 0.000 0.450 370 W N 1.219 122.646 121.300 0.210 0.000 2.335 370 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 370 W C 2.538 179.298 176.519 0.402 0.000 1.213 370 W CA 2.271 59.793 57.345 0.294 0.000 1.274 370 W CB -0.629 28.967 29.460 0.226 0.000 1.148 370 W HN 0.368 nan 8.180 nan 0.000 0.498 371 S N 0.742 116.886 115.700 0.740 0.000 2.383 371 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 371 S C 1.560 176.496 174.600 0.560 0.000 1.030 371 S CA 1.561 60.171 58.200 0.684 0.000 1.002 371 S CB -1.135 62.449 63.200 0.639 0.000 0.829 371 S HN 0.317 nan 8.310 nan 0.000 0.467 372 F N 2.844 123.023 119.950 0.381 0.000 2.126 372 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 372 F C 2.319 178.236 175.800 0.195 0.000 1.096 372 F CA 1.172 59.356 58.000 0.307 0.000 1.255 372 F CB -1.090 38.133 39.000 0.372 0.000 0.997 372 F HN 0.211 nan 8.300 nan 0.000 0.479 373 G N 1.217 110.082 108.800 0.108 0.000 2.476 373 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 373 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 373 G C 1.687 176.668 174.900 0.135 0.000 1.164 373 G CA 1.183 46.148 45.100 -0.225 0.000 0.768 373 G HN 0.358 nan 8.290 nan 0.000 0.560 374 I N 0.803 121.624 120.570 0.417 0.000 2.179 374 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 374 I C 2.718 179.048 176.117 0.355 0.000 1.088 374 I CA 0.823 62.347 61.300 0.373 0.000 1.357 374 I CB -1.226 36.908 38.000 0.225 0.000 1.051 374 I HN 0.205 nan 8.210 nan 0.000 0.409 375 L N 0.371 121.783 121.223 0.314 0.000 2.012 375 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 375 L C 2.621 179.553 176.870 0.104 0.000 1.073 375 L CA 1.417 56.408 54.840 0.252 0.000 0.748 375 L CB -0.204 41.959 42.059 0.172 0.000 0.891 375 L HN 0.129 nan 8.230 nan 0.000 0.431 376 L N -1.374 119.785 121.223 -0.107 0.000 2.012 376 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 376 L C 2.379 179.339 176.870 0.151 0.000 1.073 376 L CA 2.083 56.870 54.840 -0.088 0.000 0.748 376 L CB -0.628 41.244 42.059 -0.312 0.000 0.891 376 L HN 0.541 nan 8.230 nan 0.000 0.431 377 W N 1.206 122.533 121.300 0.045 0.000 2.338 377 W HA -0.240 4.419 4.660 -0.000 0.000 0.304 377 W C 2.428 179.021 176.519 0.123 0.000 1.212 377 W CA 1.923 59.345 57.345 0.129 0.000 1.264 377 W CB -0.021 29.558 29.460 0.199 0.000 1.142 377 W HN 0.132 nan 8.180 nan 0.000 0.512 378 E N -0.023 120.405 120.200 0.381 0.000 2.051 378 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 378 E C 2.143 178.736 176.600 -0.013 0.000 0.991 378 E CA 1.810 58.351 56.400 0.235 0.000 0.799 378 E CB -0.543 29.366 29.700 0.349 0.000 0.748 378 E HN 0.373 nan 8.360 nan 0.000 0.449 379 I N 0.310 120.877 120.570 -0.006 0.000 2.099 379 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 379 I C 1.915 177.780 176.117 -0.420 0.000 1.066 379 I CA 1.382 62.583 61.300 -0.165 0.000 1.324 379 I CB -0.344 37.610 38.000 -0.077 0.000 1.037 379 I HN 0.119 nan 8.210 nan 0.000 0.401 380 Y N 0.324 120.433 120.300 -0.318 0.000 2.632 380 Y HA -0.047 4.503 4.550 -0.000 0.000 0.301 380 Y C 2.323 178.026 175.900 -0.327 0.000 1.172 380 Y CA 0.431 58.324 58.100 -0.345 0.000 1.328 380 Y CB -0.281 38.054 38.460 -0.208 0.000 1.016 380 Y HN 0.071 nan 8.280 nan 0.000 0.529 381 S N -1.350 114.157 115.700 -0.323 0.000 2.539 381 S HA 0.127 4.597 4.470 -0.000 0.000 0.221 381 S C -0.111 174.530 174.600 0.068 0.000 0.987 381 S CA -0.312 57.709 58.200 -0.299 0.000 0.929 381 S CB -0.227 62.423 63.200 -0.916 0.000 0.832 381 S HN 0.450 nan 8.310 nan 0.000 0.492 382 F N 1.042 120.903 119.950 -0.148 0.000 3.071 382 F HA -0.210 4.317 4.527 -0.000 0.000 0.295 382 F C 1.301 177.082 175.800 -0.032 0.000 0.919 382 F CA 0.616 58.569 58.000 -0.078 0.000 1.050 382 F CB -1.943 37.010 39.000 -0.078 0.000 1.040 382 F HN 0.340 nan 8.300 nan 0.000 0.692 383 G N -0.764 108.081 108.800 0.075 0.000 2.217 383 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.246 383 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.246 383 G C 0.548 175.549 174.900 0.169 0.000 0.990 383 G CA 0.001 45.175 45.100 0.124 0.000 0.627 383 G HN 0.682 nan 8.290 nan 0.000 0.522 384 R N 0.501 121.083 120.500 0.136 0.000 2.697 384 R HA 0.327 4.667 4.340 -0.000 0.000 0.265 384 R C 0.543 177.071 176.300 0.379 0.000 1.009 384 R CA 0.238 56.457 56.100 0.198 0.000 1.099 384 R CB 0.266 30.635 30.300 0.115 0.000 0.965 384 R HN 0.119 nan 8.270 nan 0.000 0.428 385 V N 6.800 126.929 119.914 0.359 0.000 2.583 385 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 385 V C -1.858 174.396 176.094 0.267 0.000 1.051 385 V CA -1.536 60.966 62.300 0.337 0.000 1.010 385 V CB 1.153 33.123 31.823 0.244 0.000 0.988 385 V HN 0.845 nan 8.190 nan 0.000 0.478 386 P HA 0.000 nan 4.420 nan 0.000 0.267 386 P C -0.706 176.423 177.300 -0.284 0.000 1.201 386 P CA 0.185 62.978 63.100 -0.511 0.000 0.775 386 P CB -0.057 31.267 31.700 -0.627 0.000 0.854 387 Y N -0.710 119.248 120.300 -0.570 0.000 2.980 387 Y HA -0.200 4.350 4.550 -0.000 0.000 0.199 387 Y C -1.247 174.567 175.900 -0.143 0.000 1.319 387 Y CA -0.364 57.562 58.100 -0.291 0.000 0.877 387 Y CB -2.604 35.710 38.460 -0.244 0.000 1.259 387 Y HN 0.523 nan 8.280 nan 0.000 0.437 388 P HA -0.176 nan 4.420 nan 0.000 0.214 388 P C 0.399 177.740 177.300 0.069 0.000 1.163 388 P CA 1.922 65.079 63.100 0.095 0.000 0.889 388 P CB 0.214 32.014 31.700 0.166 0.000 0.790 389 R N -0.240 120.293 120.500 0.056 0.000 3.559 389 R HA 0.483 4.823 4.340 -0.000 0.000 0.273 389 R C -0.352 175.937 176.300 -0.019 0.000 1.423 389 R CA -0.072 56.044 56.100 0.027 0.000 1.581 389 R CB -0.093 30.229 30.300 0.037 0.000 1.338 389 R HN 0.243 nan 8.270 nan 0.000 0.667 390 I N 0.704 121.257 120.570 -0.029 0.000 2.787 390 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 390 I C -2.586 173.489 176.117 -0.069 0.000 1.365 390 I CA -2.380 58.869 61.300 -0.086 0.000 1.029 390 I CB 3.203 41.111 38.000 -0.154 0.000 1.313 390 I HN 0.060 nan 8.210 nan 0.000 0.431 391 P HA 0.185 nan 4.420 nan 0.000 0.280 391 P C 0.490 177.737 177.300 -0.089 0.000 1.244 391 P CA -0.533 62.529 63.100 -0.064 0.000 0.784 391 P CB 0.868 32.533 31.700 -0.057 0.000 0.913 392 L N 3.171 124.353 121.223 -0.069 0.000 2.456 392 L HA -0.187 4.153 4.340 -0.000 0.000 0.225 392 L C 1.098 177.909 176.870 -0.098 0.000 1.142 392 L CA 1.900 56.688 54.840 -0.086 0.000 0.796 392 L CB -0.670 41.367 42.059 -0.036 0.000 0.920 392 L HN 0.299 nan 8.230 nan 0.000 0.446 393 K N -1.296 119.053 120.400 -0.085 0.000 2.374 393 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 393 K C 0.469 177.010 176.600 -0.098 0.000 1.023 393 K CA 0.482 56.722 56.287 -0.079 0.000 1.103 393 K CB 0.298 32.766 32.500 -0.054 0.000 0.848 393 K HN 0.296 nan 8.250 nan 0.000 0.528 394 D N -0.361 119.961 120.400 -0.130 0.000 2.455 394 D HA -0.020 4.620 4.640 -0.000 0.000 0.228 394 D C 1.633 177.815 176.300 -0.198 0.000 1.070 394 D CA 0.066 53.977 54.000 -0.147 0.000 0.881 394 D CB 0.251 40.960 40.800 -0.152 0.000 1.087 394 D HN -0.198 nan 8.370 nan 0.000 0.498 395 V N 1.280 121.035 119.914 -0.266 0.000 2.232 395 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 395 V C 2.488 178.409 176.094 -0.287 0.000 1.048 395 V CA 2.198 64.253 62.300 -0.409 0.000 1.029 395 V CB -1.069 30.401 31.823 -0.589 0.000 0.658 395 V HN 0.193 nan 8.190 nan 0.000 0.464 396 V N 2.585 122.355 119.914 -0.240 0.000 2.282 396 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 396 V C 0.542 176.569 176.094 -0.112 0.000 1.057 396 V CA 3.027 65.225 62.300 -0.171 0.000 1.032 396 V CB -1.510 30.222 31.823 -0.151 0.000 0.645 396 V HN 0.603 nan 8.190 nan 0.000 0.447 397 P HA -0.149 nan 4.420 nan 0.000 0.217 397 P C 1.572 178.844 177.300 -0.047 0.000 1.151 397 P CA 1.412 64.471 63.100 -0.068 0.000 0.828 397 P CB -0.304 31.355 31.700 -0.068 0.000 0.788 398 R N -0.014 120.443 120.500 -0.071 0.000 2.070 398 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 398 R C 2.476 178.829 176.300 0.089 0.000 1.137 398 R CA 0.835 56.912 56.100 -0.038 0.000 0.945 398 R CB -1.744 28.443 30.300 -0.188 0.000 0.845 398 R HN 0.119 nan 8.270 nan 0.000 0.430 399 V N 1.976 121.950 119.914 0.100 0.000 2.252 399 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 399 V C 2.191 178.362 176.094 0.129 0.000 1.056 399 V CA 1.947 64.359 62.300 0.186 0.000 1.022 399 V CB -0.450 31.450 31.823 0.129 0.000 0.641 399 V HN 0.417 nan 8.190 nan 0.000 0.445 400 E N -0.532 119.694 120.200 0.043 0.000 2.338 400 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 400 E C 1.642 178.270 176.600 0.047 0.000 1.007 400 E CA 0.588 57.004 56.400 0.026 0.000 0.849 400 E CB -0.099 29.587 29.700 -0.023 0.000 0.774 400 E HN 0.541 nan 8.360 nan 0.000 0.506 401 K N -0.266 120.168 120.400 0.058 0.000 2.520 401 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 401 K C 0.691 177.348 176.600 0.094 0.000 1.035 401 K CA 0.328 56.651 56.287 0.060 0.000 1.188 401 K CB 0.666 33.193 32.500 0.044 0.000 0.894 401 K HN 0.202 nan 8.250 nan 0.000 0.497 402 G N 1.154 110.024 108.800 0.116 0.000 2.179 402 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 402 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 402 G C -0.048 174.934 174.900 0.136 0.000 0.977 402 G CA 0.100 45.275 45.100 0.124 0.000 0.641 402 G HN 0.470 nan 8.290 nan 0.000 0.533 403 Y N 1.814 122.141 120.300 0.045 0.000 2.578 403 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 403 Y C 0.544 176.444 175.900 -0.000 0.000 1.231 403 Y CA 0.459 58.576 58.100 0.028 0.000 1.461 403 Y CB 0.553 39.028 38.460 0.025 0.000 1.323 403 Y HN 0.230 nan 8.280 nan 0.000 0.590 404 K N 6.630 126.422 120.400 -1.014 0.000 2.550 404 K HA 0.283 4.602 4.320 -0.000 0.000 0.252 404 K C -1.030 174.911 176.600 -1.099 0.000 0.943 404 K CA -0.807 54.974 56.287 -0.844 0.000 0.806 404 K CB 2.036 34.371 32.500 -0.275 0.000 1.289 404 K HN 0.696 nan 8.250 nan 0.000 0.435 405 M N 1.591 120.566 119.600 -1.041 0.000 2.245 405 M HA 0.012 4.492 4.480 -0.000 0.000 0.312 405 M C 0.054 176.307 176.300 -0.078 0.000 1.070 405 M CA 0.560 55.472 55.300 -0.648 0.000 1.162 405 M CB 0.206 32.207 32.600 -0.997 0.000 1.448 405 M HN 0.436 nan 8.290 nan 0.000 0.446 406 D N 1.159 121.594 120.400 0.058 0.000 2.313 406 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 406 D C -0.286 176.079 176.300 0.109 0.000 1.094 406 D CA -0.051 54.003 54.000 0.090 0.000 0.925 406 D CB 0.923 41.750 40.800 0.045 0.000 1.188 406 D HN 0.667 nan 8.370 nan 0.000 0.430 407 A N 2.881 125.377 122.820 -0.541 0.000 2.567 407 A HA 0.246 4.566 4.320 -0.000 0.000 0.240 407 A C -1.956 175.515 177.584 -0.189 0.000 1.053 407 A CA -0.582 51.020 52.037 -0.724 0.000 0.755 407 A CB -0.492 17.718 19.000 -1.317 0.000 0.978 407 A HN 0.323 nan 8.150 nan 0.000 0.507 408 P HA 0.081 nan 4.420 nan 0.000 0.272 408 P C -0.524 176.730 177.300 -0.077 0.000 1.248 408 P CA -0.178 62.835 63.100 -0.146 0.000 0.799 408 P CB 0.359 31.879 31.700 -0.300 0.000 0.997 409 D N -0.183 120.193 120.400 -0.040 0.000 2.417 409 D HA 0.306 4.946 4.640 -0.000 0.000 0.250 409 D C 1.375 177.686 176.300 0.018 0.000 1.166 409 D CA 1.461 55.451 54.000 -0.017 0.000 0.881 409 D CB -0.311 40.478 40.800 -0.018 0.000 1.164 409 D HN 0.617 nan 8.370 nan 0.000 0.467 410 G N 2.315 111.119 108.800 0.008 0.000 2.168 410 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 410 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 410 G C 0.628 175.574 174.900 0.076 0.000 0.997 410 G CA 0.236 45.358 45.100 0.037 0.000 0.708 410 G HN 0.711 nan 8.290 nan 0.000 0.520 411 C N 1.460 120.787 119.300 0.045 0.000 2.593 411 C HA 0.588 5.048 4.460 -0.000 0.000 0.409 411 C C -1.180 173.809 174.990 -0.001 0.000 1.304 411 C CA -1.693 57.355 59.018 0.049 0.000 2.007 411 C CB 0.080 27.787 27.740 -0.054 0.000 2.614 411 C HN 0.398 nan 8.230 nan 0.000 0.585 412 P HA 0.206 nan 4.420 nan 0.000 0.267 412 P C -2.033 175.257 177.300 -0.017 0.000 1.205 412 P CA -0.719 62.387 63.100 0.011 0.000 0.765 412 P CB 0.416 32.147 31.700 0.052 0.000 0.828 413 P HA -0.256 nan 4.420 nan 0.000 0.216 413 P C 1.216 178.538 177.300 0.036 0.000 1.153 413 P CA 1.857 64.981 63.100 0.040 0.000 0.858 413 P CB -0.164 31.555 31.700 0.032 0.000 0.789 414 A N -0.869 121.955 122.820 0.006 0.000 1.933 414 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 414 A C 2.301 179.845 177.584 -0.067 0.000 1.175 414 A CA 1.696 53.725 52.037 -0.014 0.000 0.628 414 A CB -1.640 17.364 19.000 0.007 0.000 0.814 414 A HN 0.040 nan 8.150 nan 0.000 0.444 415 V N -1.540 118.306 119.914 -0.113 0.000 2.358 415 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 415 V C 2.348 178.301 176.094 -0.235 0.000 1.047 415 V CA 1.969 64.117 62.300 -0.253 0.000 1.035 415 V CB -0.990 30.496 31.823 -0.561 0.000 0.658 415 V HN 0.708 nan 8.190 nan 0.000 0.452 416 Y N 1.432 121.559 120.300 -0.287 0.000 2.274 416 Y HA -0.197 4.352 4.550 -0.000 0.000 0.290 416 Y C 2.416 178.151 175.900 -0.275 0.000 1.145 416 Y CA 1.751 59.697 58.100 -0.257 0.000 1.203 416 Y CB -0.202 38.168 38.460 -0.150 0.000 0.984 416 Y HN 0.407 nan 8.280 nan 0.000 0.533 417 E N -1.113 118.941 120.200 -0.244 0.000 2.274 417 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 417 E C 2.200 178.581 176.600 -0.364 0.000 0.996 417 E CA 1.063 57.273 56.400 -0.317 0.000 0.840 417 E CB -0.039 29.574 29.700 -0.145 0.000 0.772 417 E HN 0.326 nan 8.360 nan 0.000 0.491 418 V N 1.085 120.808 119.914 -0.318 0.000 2.323 418 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 418 V C 2.237 178.025 176.094 -0.509 0.000 1.041 418 V CA 1.500 63.625 62.300 -0.291 0.000 1.025 418 V CB -0.357 31.368 31.823 -0.163 0.000 0.656 418 V HN 0.284 nan 8.190 nan 0.000 0.451 419 M N -0.370 118.818 119.600 -0.686 0.000 2.115 419 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 419 M C 2.342 177.657 176.300 -1.642 0.000 1.071 419 M CA 2.166 56.736 55.300 -1.217 0.000 1.100 419 M CB -0.632 31.230 32.600 -1.229 0.000 1.292 419 M HN 0.170 nan 8.290 nan 0.000 0.415 420 K N -0.114 119.502 120.400 -1.307 0.000 2.074 420 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 420 K C 1.721 177.813 176.600 -0.847 0.000 1.048 420 K CA 1.725 57.443 56.287 -0.948 0.000 0.926 420 K CB -0.499 31.566 32.500 -0.724 0.000 0.713 420 K HN 0.253 nan 8.250 nan 0.000 0.444 421 N N 0.669 118.940 118.700 -0.716 0.000 2.289 421 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 421 N C 1.312 176.501 175.510 -0.535 0.000 1.016 421 N CA 0.995 53.684 53.050 -0.602 0.000 0.872 421 N CB -0.139 38.180 38.487 -0.281 0.000 0.973 421 N HN 0.164 nan 8.380 nan 0.000 0.433 422 C N -0.856 118.070 119.300 -0.623 0.000 2.468 422 C HA 0.093 4.553 4.460 -0.000 0.000 0.277 422 C C 1.235 175.974 174.990 -0.418 0.000 1.400 422 C CA -0.313 58.430 59.018 -0.457 0.000 1.770 422 C CB -1.165 26.273 27.740 -0.503 0.000 1.905 422 C HN 0.572 nan 8.230 nan 0.000 0.519 423 W N 0.770 121.655 121.300 -0.691 0.000 3.400 423 W HA 0.262 4.923 4.660 0.000 0.000 0.347 423 W C 0.757 177.092 176.519 -0.307 0.000 1.218 423 W CA -0.675 56.095 57.345 -0.958 0.000 1.837 423 W CB -1.575 27.308 29.460 -0.961 0.000 1.067 423 W HN 0.433 nan 8.180 nan 0.000 0.701 424 H N 0.881 120.027 119.070 0.126 0.000 2.897 424 H HA 0.017 4.572 4.556 -0.000 0.000 0.347 424 H C 1.523 177.049 175.328 0.331 0.000 1.068 424 H CA 0.576 56.725 56.048 0.169 0.000 1.426 424 H CB 1.373 31.185 29.762 0.083 0.000 1.410 424 H HN -0.042 nan 8.280 nan 0.000 0.597 425 L N 1.036 122.493 121.223 0.390 0.000 2.217 425 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 425 L C 0.674 177.653 176.870 0.182 0.000 1.107 425 L CA 0.881 55.893 54.840 0.287 0.000 0.783 425 L CB -0.086 42.080 42.059 0.178 0.000 0.919 425 L HN 0.514 nan 8.230 nan 0.000 0.442 426 D N 0.226 120.718 120.400 0.154 0.000 2.468 426 D HA 0.261 4.901 4.640 -0.000 0.000 0.218 426 D C 1.162 177.520 176.300 0.097 0.000 1.155 426 D CA 0.335 54.383 54.000 0.080 0.000 0.924 426 D CB 1.273 42.087 40.800 0.025 0.000 1.029 426 D HN 0.141 nan 8.370 nan 0.000 0.515 427 A N 4.162 127.039 122.820 0.095 0.000 1.944 427 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 427 A C 2.225 179.849 177.584 0.066 0.000 1.237 427 A CA 2.412 54.505 52.037 0.095 0.000 0.668 427 A CB -1.074 17.948 19.000 0.037 0.000 0.830 427 A HN 0.698 nan 8.150 nan 0.000 0.471 428 A N -1.869 120.970 122.820 0.031 0.000 2.076 428 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 428 A C 2.003 179.589 177.584 0.004 0.000 1.160 428 A CA 1.905 53.949 52.037 0.012 0.000 0.653 428 A CB -0.419 18.580 19.000 -0.002 0.000 0.801 428 A HN 0.485 nan 8.150 nan 0.000 0.455 429 M N -0.352 119.251 119.600 0.005 0.000 2.562 429 M HA 0.092 4.572 4.480 -0.000 0.000 0.257 429 M C 0.715 177.040 176.300 0.043 0.000 1.099 429 M CA 0.437 55.718 55.300 -0.032 0.000 1.099 429 M CB -0.809 31.703 32.600 -0.147 0.000 1.427 429 M HN 0.282 nan 8.290 nan 0.000 0.489 430 R N 1.604 122.160 120.500 0.092 0.000 2.643 430 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 430 R C -2.075 174.225 176.300 0.000 0.000 1.061 430 R CA -1.226 54.931 56.100 0.095 0.000 1.107 430 R CB -0.251 30.103 30.300 0.091 0.000 0.999 430 R HN 0.062 nan 8.270 nan 0.000 0.460 431 P HA -0.013 nan 4.420 nan 0.000 0.272 431 P C -0.616 176.576 177.300 -0.180 0.000 1.230 431 P CA -0.307 62.735 63.100 -0.096 0.000 0.788 431 P CB 0.939 32.577 31.700 -0.103 0.000 0.949 432 S N 0.859 116.475 115.700 -0.140 0.000 2.593 432 S HA 0.176 4.646 4.470 -0.000 0.000 0.269 432 S C 1.068 175.543 174.600 -0.208 0.000 1.334 432 S CA -0.313 57.800 58.200 -0.146 0.000 1.015 432 S CB -0.141 63.031 63.200 -0.047 0.000 0.912 432 S HN 0.322 nan 8.310 nan 0.000 0.541 433 F N 0.281 120.192 119.950 -0.065 0.000 2.234 433 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 433 F C 2.116 177.854 175.800 -0.104 0.000 1.087 433 F CA 0.997 58.917 58.000 -0.133 0.000 1.340 433 F CB -0.195 38.721 39.000 -0.141 0.000 1.031 433 F HN 0.582 nan 8.300 nan 0.000 0.500 434 L N -0.092 121.190 121.223 0.098 0.000 2.046 434 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 434 L C 2.239 179.122 176.870 0.022 0.000 1.077 434 L CA 1.572 56.445 54.840 0.055 0.000 0.747 434 L CB -0.375 41.710 42.059 0.042 0.000 0.896 434 L HN 0.156 nan 8.230 nan 0.000 0.432 435 Q N -0.446 119.349 119.800 -0.008 0.000 2.224 435 Q HA -0.166 4.173 4.340 -0.000 0.000 0.203 435 Q C 2.273 178.260 176.000 -0.022 0.000 0.970 435 Q CA 1.334 57.123 55.803 -0.022 0.000 0.865 435 Q CB -0.063 28.651 28.738 -0.041 0.000 0.922 435 Q HN 0.569 nan 8.270 nan 0.000 0.445 436 L N 0.103 121.302 121.223 -0.040 0.000 2.056 436 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 436 L C 2.663 179.552 176.870 0.032 0.000 1.078 436 L CA 1.077 55.904 54.840 -0.022 0.000 0.749 436 L CB -0.320 41.676 42.059 -0.105 0.000 0.901 436 L HN 0.183 nan 8.230 nan 0.000 0.433 437 R N 0.165 120.686 120.500 0.035 0.000 2.073 437 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 437 R C 2.157 178.491 176.300 0.057 0.000 1.134 437 R CA 1.511 57.644 56.100 0.054 0.000 0.952 437 R CB -0.102 30.230 30.300 0.054 0.000 0.850 437 R HN 0.307 nan 8.270 nan 0.000 0.433 438 E N 0.405 120.632 120.200 0.045 0.000 2.097 438 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 438 E C 1.962 178.607 176.600 0.074 0.000 1.000 438 E CA 1.500 57.930 56.400 0.049 0.000 0.804 438 E CB -0.163 29.552 29.700 0.025 0.000 0.740 438 E HN 0.378 nan 8.360 nan 0.000 0.454 439 Q N 0.753 120.589 119.800 0.060 0.000 2.172 439 Q HA -0.033 4.306 4.340 -0.000 0.000 0.200 439 Q C 2.183 178.248 176.000 0.107 0.000 0.964 439 Q CA 0.829 56.685 55.803 0.087 0.000 0.855 439 Q CB -0.166 28.595 28.738 0.037 0.000 0.918 439 Q HN 0.255 nan 8.270 nan 0.000 0.444 440 L N -0.122 121.150 121.223 0.081 0.000 2.141 440 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 440 L C 2.191 179.082 176.870 0.035 0.000 1.094 440 L CA 1.274 56.151 54.840 0.062 0.000 0.763 440 L CB -0.271 41.848 42.059 0.100 0.000 0.908 440 L HN 0.295 nan 8.230 nan 0.000 0.437 441 E N -0.985 119.252 120.200 0.061 0.000 2.152 441 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 441 E C 1.988 178.638 176.600 0.083 0.000 0.983 441 E CA 0.765 57.194 56.400 0.048 0.000 0.818 441 E CB 0.042 29.777 29.700 0.059 0.000 0.758 441 E HN 0.434 nan 8.360 nan 0.000 0.467 442 H N 0.521 119.618 119.070 0.045 0.000 2.389 442 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 442 H C 1.773 177.190 175.328 0.149 0.000 1.081 442 H CA 1.390 57.506 56.048 0.113 0.000 1.345 442 H CB 0.004 29.818 29.762 0.087 0.000 1.393 442 H HN 0.094 nan 8.280 nan 0.000 0.520 443 I N 0.047 120.625 120.570 0.013 0.000 2.202 443 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 443 I C 2.594 178.653 176.117 -0.098 0.000 1.091 443 I CA 1.416 62.682 61.300 -0.056 0.000 1.368 443 I CB -0.282 37.697 38.000 -0.036 0.000 1.058 443 I HN 0.241 nan 8.210 nan 0.000 0.410 444 K N 0.644 120.946 120.400 -0.164 0.000 2.026 444 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 444 K C 2.067 178.615 176.600 -0.086 0.000 1.048 444 K CA 1.899 58.051 56.287 -0.224 0.000 0.929 444 K CB -0.105 32.280 32.500 -0.192 0.000 0.713 444 K HN 0.169 nan 8.250 nan 0.000 0.439 445 T N 0.262 114.750 114.554 -0.110 0.000 2.803 445 T HA -0.124 4.225 4.350 -0.000 0.000 0.269 445 T C 1.027 175.503 174.700 -0.374 0.000 1.052 445 T CA 1.128 63.102 62.100 -0.211 0.000 1.136 445 T CB -0.190 68.542 68.868 -0.226 0.000 0.864 445 T HN 0.366 nan 8.240 nan 0.000 0.467 446 H N 0.413 119.412 119.070 -0.117 0.000 2.594 446 H HA 0.230 4.785 4.556 -0.000 0.000 0.279 446 H C 0.322 175.639 175.328 -0.018 0.000 1.042 446 H CA 0.063 56.054 56.048 -0.095 0.000 1.177 446 H CB 0.317 29.961 29.762 -0.197 0.000 1.524 446 H HN 0.519 nan 8.280 nan 0.000 0.537 447 E N 0.869 121.138 120.200 0.116 0.000 2.440 447 E HA -0.209 4.141 4.350 -0.000 0.000 0.246 447 E C 0.574 177.317 176.600 0.238 0.000 1.165 447 E CA 0.047 56.588 56.400 0.236 0.000 0.726 447 E CB -1.616 28.147 29.700 0.106 0.000 1.271 447 E HN 0.493 nan 8.360 nan 0.000 0.397 448 L N 0.470 121.819 121.223 0.210 0.000 2.622 448 L HA -0.095 4.245 4.340 -0.000 0.000 0.233 448 L C 2.180 179.166 176.870 0.193 0.000 1.156 448 L CA 0.824 55.745 54.840 0.136 0.000 0.866 448 L CB -0.589 41.505 42.059 0.058 0.000 0.980 448 L HN 0.383 nan 8.230 nan 0.000 0.448 449 H N -1.893 117.195 119.070 0.031 0.000 2.705 449 H HA 0.333 4.888 4.556 -0.000 0.000 0.269 449 H C 0.617 175.982 175.328 0.061 0.000 0.998 449 H CA -0.401 55.682 56.048 0.058 0.000 1.193 449 H CB -0.070 29.746 29.762 0.091 0.000 1.485 449 H HN 0.214 nan 8.280 nan 0.000 0.521 450 L N 0.000 121.074 121.223 -0.248 0.000 2.949 450 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 450 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 450 L CB 0.000 41.863 42.059 -0.327 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502