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 3d7t_1_A DATA FIRST_RESID 188 DATA SEQUENCE WALNMKELKL LQTIGKGEFG DVMLGDYRGN KVAVKCIKND ATAQAFLAEA DATA SEQUENCE SVMTQLRHSN LVQLLGVIVE EKGGLYIVTE YMAKGSLVDY LRSRGRSVLG DATA SEQUENCE GDCLLKFSLD VCEAMEYLEG NNFVHRDLAA RNVLVSEDNV AKVSDFGXXX DATA SEQUENCE XXXXXXXXXX XPVKWTAPEA LREAAFSTKS 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 0.000 176.504 176.519 -0.025 0.000 1.175 188 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 188 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 189 A N 2.040 124.944 122.820 0.141 0.000 2.316 189 A HA 0.831 5.151 4.320 -0.001 0.000 0.284 189 A C -0.678 176.912 177.584 0.009 0.000 1.115 189 A CA 0.322 52.408 52.037 0.082 0.000 0.812 189 A CB 0.512 19.552 19.000 0.067 0.000 1.064 189 A HN 0.175 nan 8.150 nan 0.000 0.489 190 L N 1.557 122.781 121.223 0.001 0.000 2.388 190 L HA 0.381 4.720 4.340 -0.001 0.000 0.264 190 L C -0.736 176.158 176.870 0.040 0.000 0.998 190 L CA -1.012 53.788 54.840 -0.066 0.000 0.817 190 L CB 2.199 44.145 42.059 -0.187 0.000 1.338 190 L HN 0.595 nan 8.230 nan 0.000 0.414 191 N N 2.557 121.332 118.700 0.124 0.000 2.420 191 N HA 0.208 4.948 4.740 -0.001 0.000 0.249 191 N C 0.751 176.382 175.510 0.202 0.000 1.033 191 N CA -0.196 52.948 53.050 0.157 0.000 0.944 191 N CB 1.614 40.189 38.487 0.147 0.000 1.113 191 N HN 0.739 nan 8.380 nan 0.000 0.502 192 M N 2.760 122.431 119.600 0.120 0.000 2.143 192 M HA -0.275 4.205 4.480 -0.001 0.000 0.258 192 M C 1.681 178.021 176.300 0.066 0.000 1.071 192 M CA 1.775 57.128 55.300 0.089 0.000 1.088 192 M CB 0.099 32.727 32.600 0.047 0.000 1.360 192 M HN 0.419 nan 8.290 nan 0.000 0.404 193 K N 0.343 120.771 120.400 0.047 0.000 2.074 193 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 193 K C 1.209 177.782 176.600 -0.045 0.000 1.048 193 K CA 2.005 58.292 56.287 -0.000 0.000 0.926 193 K CB -0.071 32.427 32.500 -0.003 0.000 0.713 193 K HN 0.544 nan 8.250 nan 0.000 0.444 194 E N 0.220 120.369 120.200 -0.086 0.000 2.445 194 E HA 0.020 4.370 4.350 -0.001 0.000 0.189 194 E C -0.426 175.992 176.600 -0.303 0.000 1.069 194 E CA -0.164 56.074 56.400 -0.270 0.000 0.871 194 E CB 0.244 29.641 29.700 -0.504 0.000 0.991 194 E HN 0.226 nan 8.360 nan 0.000 0.481 195 L N 1.752 122.938 121.223 -0.063 0.000 2.280 195 L HA 0.258 4.598 4.340 -0.001 0.000 0.287 195 L C -0.697 176.155 176.870 -0.031 0.000 1.023 195 L CA -0.511 54.349 54.840 0.032 0.000 0.819 195 L CB 0.563 42.725 42.059 0.172 0.000 1.212 195 L HN -0.219 nan 8.230 nan 0.000 0.420 196 K N 6.931 127.303 120.400 -0.047 0.000 2.300 196 K HA 0.365 4.685 4.320 -0.001 0.000 0.264 196 K C -0.738 175.827 176.600 -0.058 0.000 1.083 196 K CA -0.523 55.729 56.287 -0.058 0.000 0.958 196 K CB 1.098 33.559 32.500 -0.063 0.000 1.318 196 K HN 0.595 nan 8.250 nan 0.000 0.448 197 L N 3.992 125.175 121.223 -0.067 0.000 2.490 197 L HA -0.035 4.304 4.340 -0.001 0.000 0.274 197 L C 1.222 178.056 176.870 -0.060 0.000 1.201 197 L CA 0.205 55.002 54.840 -0.072 0.000 0.869 197 L CB 0.293 42.297 42.059 -0.093 0.000 1.123 197 L HN 0.623 nan 8.230 nan 0.000 0.484 198 L N 1.923 123.111 121.223 -0.059 0.000 2.541 198 L HA 0.205 4.545 4.340 -0.001 0.000 0.187 198 L C 0.293 177.141 176.870 -0.037 0.000 1.098 198 L CA 0.226 55.035 54.840 -0.053 0.000 0.846 198 L CB 0.224 42.240 42.059 -0.072 0.000 1.151 198 L HN 0.729 nan 8.230 nan 0.000 0.492 199 Q N -1.171 118.611 119.800 -0.030 0.000 2.647 199 Q HA 0.229 4.569 4.340 -0.001 0.000 0.283 199 Q C -1.426 174.577 176.000 0.006 0.000 0.943 199 Q CA -0.633 55.163 55.803 -0.010 0.000 0.813 199 Q CB 1.535 30.269 28.738 -0.006 0.000 1.477 199 Q HN -0.182 nan 8.270 nan 0.000 0.393 200 T N 2.702 117.264 114.554 0.015 0.000 2.997 200 T HA 0.283 4.633 4.350 -0.001 0.000 0.311 200 T C 1.202 175.923 174.700 0.035 0.000 1.079 200 T CA -0.336 61.780 62.100 0.026 0.000 0.982 200 T CB -0.555 68.328 68.868 0.024 0.000 1.032 200 T HN 0.525 nan 8.240 nan 0.000 0.581 201 I N 0.119 120.718 120.570 0.049 0.000 3.111 201 I HA 0.351 4.521 4.170 -0.001 0.000 0.272 201 I C 1.062 177.207 176.117 0.048 0.000 1.268 201 I CA -0.172 61.163 61.300 0.059 0.000 1.467 201 I CB 0.022 38.081 38.000 0.098 0.000 1.087 201 I HN 0.455 nan 8.210 nan 0.000 0.467 202 G N 1.382 110.208 108.800 0.044 0.000 2.701 202 G HA2 0.519 4.478 3.960 -0.001 0.000 0.300 202 G HA3 0.519 4.478 3.960 -0.001 0.000 0.300 202 G C -0.770 174.151 174.900 0.035 0.000 1.410 202 G CA -0.484 44.639 45.100 0.038 0.000 1.014 202 G HN -0.079 nan 8.290 nan 0.000 0.509 203 K N 1.721 122.141 120.400 0.033 0.000 3.206 203 K HA 0.282 4.601 4.320 -0.001 0.000 0.180 203 K C 0.693 177.317 176.600 0.041 0.000 1.088 203 K CA -0.560 55.746 56.287 0.033 0.000 0.872 203 K CB 1.230 33.748 32.500 0.030 0.000 0.976 203 K HN 0.697 nan 8.250 nan 0.000 0.564 204 G N 0.914 109.745 108.800 0.051 0.000 2.365 204 G HA2 0.054 4.014 3.960 -0.001 0.000 0.249 204 G HA3 0.054 4.014 3.960 -0.001 0.000 0.249 204 G C 0.495 175.452 174.900 0.095 0.000 1.288 204 G CA -0.214 44.934 45.100 0.080 0.000 0.887 204 G HN 0.232 nan 8.290 nan 0.000 0.524 205 E N 1.633 121.899 120.200 0.111 0.000 2.533 205 E HA -0.031 4.319 4.350 -0.001 0.000 0.201 205 E C 0.796 177.504 176.600 0.181 0.000 1.097 205 E CA 0.344 56.812 56.400 0.114 0.000 0.887 205 E CB -0.067 29.697 29.700 0.105 0.000 0.855 205 E HN 0.524 nan 8.360 nan 0.000 0.540 206 F N -0.438 119.522 119.950 0.017 0.000 2.789 206 F HA 0.466 4.993 4.527 -0.001 0.000 0.320 206 F C 0.654 176.422 175.800 -0.053 0.000 1.079 206 F CA 0.401 58.425 58.000 0.041 0.000 1.205 206 F CB 1.311 40.358 39.000 0.077 0.000 1.046 206 F HN 0.008 nan 8.300 nan 0.000 0.586 207 G N -0.045 108.767 108.800 0.020 0.000 2.466 207 G HA2 0.278 4.238 3.960 -0.001 0.000 0.291 207 G HA3 0.278 4.238 3.960 -0.001 0.000 0.291 207 G C -2.410 172.470 174.900 -0.033 0.000 1.460 207 G CA -0.663 44.371 45.100 -0.110 0.000 0.791 207 G HN -0.132 nan 8.290 nan 0.000 0.505 208 D N 0.399 120.769 120.400 -0.049 0.000 2.440 208 D HA 0.496 5.136 4.640 -0.001 0.000 0.239 208 D C -0.399 175.917 176.300 0.026 0.000 1.084 208 D CA -0.166 53.835 54.000 0.001 0.000 0.843 208 D CB 1.779 42.584 40.800 0.008 0.000 1.097 208 D HN 0.182 nan 8.370 nan 0.000 0.531 209 V N 4.861 124.797 119.914 0.038 0.000 2.532 209 V HA 0.568 4.688 4.120 -0.001 0.000 0.295 209 V C 0.469 176.597 176.094 0.057 0.000 1.041 209 V CA -0.412 61.920 62.300 0.053 0.000 0.926 209 V CB 1.590 33.446 31.823 0.055 0.000 0.992 209 V HN 0.597 nan 8.190 nan 0.000 0.457 210 M N 4.103 123.739 119.600 0.061 0.000 2.575 210 M HA 0.541 5.021 4.480 -0.001 0.000 0.284 210 M C -1.362 174.958 176.300 0.034 0.000 1.253 210 M CA -0.784 54.540 55.300 0.041 0.000 0.861 210 M CB 2.458 35.068 32.600 0.017 0.000 1.733 210 M HN 0.518 nan 8.290 nan 0.000 0.462 211 L N 0.583 121.803 121.223 -0.005 0.000 2.360 211 L HA 0.979 5.318 4.340 -0.001 0.000 0.271 211 L C -0.201 176.613 176.870 -0.095 0.000 1.057 211 L CA 0.430 55.220 54.840 -0.084 0.000 0.803 211 L CB 1.571 43.528 42.059 -0.171 0.000 1.207 211 L HN 0.767 nan 8.230 nan 0.000 0.445 212 G N 1.263 109.991 108.800 -0.120 0.000 3.058 212 G HA2 0.503 4.463 3.960 -0.001 0.000 0.282 212 G HA3 0.503 4.463 3.960 -0.001 0.000 0.282 212 G C -1.920 172.928 174.900 -0.086 0.000 1.248 212 G CA -0.236 44.816 45.100 -0.081 0.000 0.822 212 G HN 0.622 nan 8.290 nan 0.000 0.579 213 D N -1.598 118.783 120.400 -0.032 0.000 2.300 213 D HA 0.168 4.808 4.640 -0.001 0.000 0.218 213 D C -2.159 174.159 176.300 0.031 0.000 1.326 213 D CA -0.432 53.558 54.000 -0.016 0.000 0.942 213 D CB 0.745 41.514 40.800 -0.053 0.000 1.495 213 D HN 0.331 nan 8.370 nan 0.000 0.545 214 Y N 4.356 124.633 120.300 -0.039 0.000 2.491 214 Y HA 0.409 4.958 4.550 -0.001 0.000 0.334 214 Y C 1.233 177.119 175.900 -0.023 0.000 0.969 214 Y CA -0.337 57.746 58.100 -0.028 0.000 1.241 214 Y CB 0.609 39.059 38.460 -0.018 0.000 1.105 214 Y HN 0.526 nan 8.280 nan 0.000 0.503 215 R N 3.450 123.830 120.500 -0.201 0.000 3.862 215 R HA -0.216 4.123 4.340 -0.001 0.000 0.470 215 R C 0.653 176.942 176.300 -0.019 0.000 0.879 215 R CA 1.835 57.870 56.100 -0.109 0.000 1.508 215 R CB -1.648 28.662 30.300 0.016 0.000 2.170 215 R HN 1.217 nan 8.270 nan 0.000 0.496 216 G N -1.903 106.901 108.800 0.008 0.000 3.509 216 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.220 216 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.220 216 G C -0.883 174.026 174.900 0.014 0.000 0.951 216 G CA -0.051 45.051 45.100 0.003 0.000 0.844 216 G HN 0.606 nan 8.290 nan 0.000 0.568 217 N N 1.197 119.922 118.700 0.041 0.000 2.419 217 N HA 0.534 5.273 4.740 -0.001 0.000 0.277 217 N C -0.388 175.131 175.510 0.015 0.000 1.006 217 N CA -0.612 52.459 53.050 0.035 0.000 0.923 217 N CB 1.474 39.992 38.487 0.053 0.000 1.140 217 N HN 0.165 nan 8.380 nan 0.000 0.488 218 K N 1.109 121.492 120.400 -0.029 0.000 2.401 218 K HA 0.273 4.593 4.320 -0.001 0.000 0.278 218 K C -0.672 175.881 176.600 -0.077 0.000 1.018 218 K CA -0.218 55.987 56.287 -0.136 0.000 0.981 218 K CB 0.651 32.965 32.500 -0.311 0.000 0.933 218 K HN 0.334 nan 8.250 nan 0.000 0.477 219 V N 1.608 121.464 119.914 -0.097 0.000 2.876 219 V HA 0.448 4.568 4.120 -0.001 0.000 0.312 219 V C -0.777 175.345 176.094 0.046 0.000 1.085 219 V CA -1.072 61.244 62.300 0.027 0.000 0.945 219 V CB 1.990 33.837 31.823 0.040 0.000 1.017 219 V HN 0.872 nan 8.190 nan 0.000 0.428 220 A N 3.522 126.433 122.820 0.153 0.000 2.252 220 A HA 0.731 5.051 4.320 -0.001 0.000 0.309 220 A C -0.670 176.975 177.584 0.101 0.000 1.285 220 A CA -0.361 51.772 52.037 0.159 0.000 0.900 220 A CB 0.667 19.791 19.000 0.206 0.000 1.157 220 A HN 0.698 nan 8.150 nan 0.000 0.536 221 V N 4.462 124.422 119.914 0.077 0.000 2.328 221 V HA 0.186 4.306 4.120 -0.001 0.000 0.278 221 V C 0.030 176.186 176.094 0.104 0.000 1.021 221 V CA -0.632 61.716 62.300 0.080 0.000 0.838 221 V CB 1.100 32.944 31.823 0.035 0.000 0.999 221 V HN 0.858 nan 8.190 nan 0.000 0.447 222 K N 4.103 124.568 120.400 0.109 0.000 2.315 222 K HA 0.353 4.673 4.320 -0.001 0.000 0.291 222 K C -0.550 176.119 176.600 0.114 0.000 1.074 222 K CA -0.266 56.067 56.287 0.077 0.000 0.936 222 K CB 0.345 32.866 32.500 0.034 0.000 1.049 222 K HN 0.608 nan 8.250 nan 0.000 0.471 223 C N 4.799 124.184 119.300 0.142 0.000 2.285 223 C HA 0.479 4.938 4.460 -0.001 0.000 0.335 223 C C 0.255 175.173 174.990 -0.120 0.000 1.267 223 C CA -0.965 58.170 59.018 0.195 0.000 1.762 223 C CB -0.760 27.223 27.740 0.405 0.000 2.365 223 C HN 0.668 nan 8.230 nan 0.000 0.527 224 I N 3.504 123.866 120.570 -0.347 0.000 2.499 224 I HA 0.339 4.508 4.170 -0.001 0.000 0.288 224 I C 0.328 176.259 176.117 -0.310 0.000 1.048 224 I CA -0.131 60.962 61.300 -0.345 0.000 1.062 224 I CB 1.799 39.513 38.000 -0.478 0.000 1.238 224 I HN 0.817 nan 8.210 nan 0.000 0.426 225 K N 4.158 124.437 120.400 -0.200 0.000 2.409 225 K HA 0.197 4.517 4.320 -0.001 0.000 0.237 225 K C 0.477 177.014 176.600 -0.104 0.000 1.083 225 K CA 0.065 56.270 56.287 -0.137 0.000 0.914 225 K CB 0.216 32.667 32.500 -0.082 0.000 1.300 225 K HN 0.494 nan 8.250 nan 0.000 0.454 226 N N 2.356 121.007 118.700 -0.082 0.000 2.688 226 N HA -0.212 4.528 4.740 -0.001 0.000 0.258 226 N C -0.965 174.524 175.510 -0.035 0.000 1.016 226 N CA 1.377 54.392 53.050 -0.058 0.000 0.747 226 N CB -1.305 37.138 38.487 -0.074 0.000 0.895 226 N HN 0.710 nan 8.380 nan 0.000 0.543 227 D N -1.574 118.807 120.400 -0.031 0.000 3.955 227 D HA -0.252 4.388 4.640 -0.001 0.000 0.142 227 D C 0.598 176.879 176.300 -0.032 0.000 0.877 227 D CA 2.730 56.716 54.000 -0.024 0.000 1.100 227 D CB -1.263 39.527 40.800 -0.016 0.000 0.533 227 D HN 0.514 nan 8.370 nan 0.000 0.546 228 A N -1.218 121.588 122.820 -0.024 0.000 2.508 228 A HA 0.366 4.685 4.320 -0.001 0.000 0.257 228 A C 0.994 178.574 177.584 -0.006 0.000 1.226 228 A CA 0.796 52.817 52.037 -0.026 0.000 0.947 228 A CB 0.229 19.216 19.000 -0.022 0.000 1.079 228 A HN 0.325 nan 8.150 nan 0.000 0.531 229 T N 1.357 115.914 114.554 0.006 0.000 3.699 229 T HA 0.128 4.478 4.350 -0.001 0.000 0.257 229 T C 1.177 175.974 174.700 0.162 0.000 1.155 229 T CA 0.800 62.921 62.100 0.035 0.000 0.987 229 T CB -0.527 68.352 68.868 0.018 0.000 1.028 229 T HN 0.527 nan 8.240 nan 0.000 0.583 230 A N 0.518 123.411 122.820 0.122 0.000 2.416 230 A HA 0.195 4.515 4.320 -0.001 0.000 0.252 230 A C 1.729 179.475 177.584 0.269 0.000 1.353 230 A CA -0.157 52.012 52.037 0.219 0.000 0.996 230 A CB -0.203 18.768 19.000 -0.048 0.000 0.961 230 A HN 0.539 nan 8.150 nan 0.000 0.523 231 Q N -0.546 119.343 119.800 0.147 0.000 2.252 231 Q HA 0.154 4.493 4.340 -0.001 0.000 0.195 231 Q C 2.275 178.233 176.000 -0.071 0.000 0.974 231 Q CA 0.826 56.641 55.803 0.019 0.000 0.846 231 Q CB -0.252 28.469 28.738 -0.029 0.000 0.943 231 Q HN 0.600 nan 8.270 nan 0.000 0.516 232 A N 0.531 123.197 122.820 -0.257 0.000 2.194 232 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 232 A C 1.448 178.815 177.584 -0.361 0.000 1.162 232 A CA 1.168 52.995 52.037 -0.350 0.000 0.674 232 A CB -0.795 17.930 19.000 -0.458 0.000 0.789 232 A HN 0.356 nan 8.150 nan 0.000 0.470 233 F N -1.023 118.909 119.950 -0.029 0.000 2.710 233 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 233 F C 1.743 177.522 175.800 -0.035 0.000 1.137 233 F CA 0.351 58.346 58.000 -0.008 0.000 1.444 233 F CB -0.179 38.808 39.000 -0.021 0.000 1.111 233 F HN 0.103 nan 8.300 nan 0.000 0.580 234 L N -0.469 120.801 121.223 0.077 0.000 2.270 234 L HA 0.024 4.364 4.340 -0.001 0.000 0.210 234 L C 2.619 179.455 176.870 -0.057 0.000 1.104 234 L CA 0.737 55.580 54.840 0.004 0.000 0.804 234 L CB -0.631 41.423 42.059 -0.009 0.000 0.937 234 L HN 0.143 nan 8.230 nan 0.000 0.450 235 A N -0.245 122.534 122.820 -0.069 0.000 1.968 235 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 235 A C 2.267 179.780 177.584 -0.119 0.000 1.169 235 A CA 1.463 53.443 52.037 -0.095 0.000 0.638 235 A CB -0.331 18.614 19.000 -0.091 0.000 0.812 235 A HN 0.436 nan 8.150 nan 0.000 0.446 236 E N 0.273 120.419 120.200 -0.090 0.000 2.028 236 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 236 E C 2.057 178.552 176.600 -0.175 0.000 0.988 236 E CA 1.024 57.350 56.400 -0.123 0.000 0.799 236 E CB -0.279 29.448 29.700 0.046 0.000 0.755 236 E HN 0.467 nan 8.360 nan 0.000 0.447 237 A N 0.667 123.439 122.820 -0.080 0.000 2.186 237 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 237 A C 2.191 179.630 177.584 -0.242 0.000 1.159 237 A CA 1.690 53.660 52.037 -0.111 0.000 0.680 237 A CB -0.591 18.373 19.000 -0.060 0.000 0.787 237 A HN 0.338 nan 8.150 nan 0.000 0.467 238 S N -1.096 114.458 115.700 -0.244 0.000 2.336 238 S HA -0.081 4.388 4.470 -0.001 0.000 0.216 238 S C 1.831 176.257 174.600 -0.291 0.000 1.032 238 S CA 1.294 59.322 58.200 -0.285 0.000 0.973 238 S CB -0.470 62.609 63.200 -0.201 0.000 0.888 238 S HN 0.427 nan 8.310 nan 0.000 0.455 239 V N 1.983 121.724 119.914 -0.287 0.000 3.078 239 V HA 0.066 4.186 4.120 -0.001 0.000 0.265 239 V C 1.796 177.699 176.094 -0.319 0.000 1.122 239 V CA 1.488 63.611 62.300 -0.296 0.000 1.141 239 V CB -0.627 30.988 31.823 -0.347 0.000 0.735 239 V HN 0.577 nan 8.190 nan 0.000 0.498 240 M N -0.047 119.361 119.600 -0.318 0.000 2.682 240 M HA -0.021 4.458 4.480 -0.001 0.000 0.235 240 M C 1.658 177.908 176.300 -0.082 0.000 1.114 240 M CA 1.361 56.581 55.300 -0.134 0.000 1.053 240 M CB -0.172 32.403 32.600 -0.041 0.000 1.599 240 M HN 0.649 nan 8.290 nan 0.000 0.520 241 T N -4.023 110.424 114.554 -0.178 0.000 3.056 241 T HA 0.083 4.432 4.350 -0.001 0.000 0.243 241 T C 1.570 176.337 174.700 0.112 0.000 0.995 241 T CA -0.069 61.965 62.100 -0.109 0.000 1.091 241 T CB 0.146 68.616 68.868 -0.663 0.000 0.990 241 T HN 0.167 nan 8.240 nan 0.000 0.464 242 Q N 0.690 120.501 119.800 0.017 0.000 2.280 242 Q HA 0.438 4.777 4.340 -0.001 0.000 0.202 242 Q C -0.603 175.442 176.000 0.075 0.000 0.903 242 Q CA 0.106 55.947 55.803 0.064 0.000 0.948 242 Q CB 0.369 29.123 28.738 0.028 0.000 1.058 242 Q HN 0.559 nan 8.270 nan 0.000 0.493 243 L N 0.727 122.001 121.223 0.086 0.000 2.541 243 L HA 0.473 4.813 4.340 -0.001 0.000 0.266 243 L C -0.900 176.121 176.870 0.252 0.000 0.966 243 L CA -0.221 54.725 54.840 0.175 0.000 0.871 243 L CB 1.783 43.843 42.059 0.002 0.000 1.232 243 L HN -0.107 nan 8.230 nan 0.000 0.408 244 R N 1.052 121.738 120.500 0.310 0.000 2.584 244 R HA 0.589 4.929 4.340 -0.001 0.000 0.276 244 R C -1.529 174.592 176.300 -0.298 0.000 1.046 244 R CA -1.042 55.110 56.100 0.085 0.000 0.906 244 R CB 2.967 33.316 30.300 0.082 0.000 1.215 244 R HN 0.476 nan 8.270 nan 0.000 0.449 245 H N -0.638 118.152 119.070 -0.466 0.000 2.894 245 H HA 0.241 4.797 4.556 -0.000 0.000 0.368 245 H C 0.556 175.728 175.328 -0.260 0.000 1.181 245 H CA -0.304 55.376 56.048 -0.613 0.000 1.146 245 H CB 1.906 31.202 29.762 -0.776 0.000 1.839 245 H HN 0.566 nan 8.280 nan 0.000 0.557 246 S N 0.666 116.124 115.700 -0.403 0.000 2.489 246 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 246 S C 1.137 175.731 174.600 -0.011 0.000 0.995 246 S CA 0.558 58.655 58.200 -0.172 0.000 0.934 246 S CB 0.024 63.103 63.200 -0.202 0.000 0.771 246 S HN 0.574 nan 8.310 nan 0.000 0.522 247 N N 1.167 119.974 118.700 0.178 0.000 2.467 247 N HA 0.272 5.011 4.740 -0.001 0.000 0.184 247 N C -0.122 175.420 175.510 0.054 0.000 1.106 247 N CA 0.239 53.380 53.050 0.151 0.000 0.892 247 N CB -0.113 38.495 38.487 0.202 0.000 0.969 247 N HN 0.490 nan 8.380 nan 0.000 0.454 248 L N 0.596 121.849 121.223 0.049 0.000 2.322 248 L HA 0.346 4.686 4.340 -0.001 0.000 0.279 248 L C 0.240 177.117 176.870 0.013 0.000 1.036 248 L CA -0.890 53.958 54.840 0.013 0.000 0.807 248 L CB 1.970 44.058 42.059 0.048 0.000 1.226 248 L HN -0.309 nan 8.230 nan 0.000 0.433 249 V N 2.352 122.266 119.914 -0.001 0.000 2.434 249 V HA -0.076 4.044 4.120 -0.001 0.000 0.281 249 V C 0.484 176.613 176.094 0.059 0.000 1.005 249 V CA 0.074 62.383 62.300 0.016 0.000 1.089 249 V CB 0.591 32.417 31.823 0.005 0.000 0.978 249 V HN 0.706 nan 8.190 nan 0.000 0.474 250 Q N 4.442 124.274 119.800 0.055 0.000 2.271 250 Q HA 0.138 4.477 4.340 -0.001 0.000 0.273 250 Q C -0.501 175.563 176.000 0.107 0.000 1.051 250 Q CA -0.082 55.767 55.803 0.077 0.000 0.901 250 Q CB 0.803 29.571 28.738 0.050 0.000 1.174 250 Q HN 0.654 nan 8.270 nan 0.000 0.385 251 L N 5.661 126.973 121.223 0.147 0.000 2.485 251 L HA 0.082 4.421 4.340 -0.001 0.000 0.279 251 L C -0.071 176.921 176.870 0.203 0.000 1.124 251 L CA 0.698 55.640 54.840 0.170 0.000 0.888 251 L CB 0.021 42.182 42.059 0.170 0.000 1.217 251 L HN 0.959 nan 8.230 nan 0.000 0.464 252 L N 4.893 126.200 121.223 0.140 0.000 2.109 252 L HA 0.265 4.605 4.340 -0.001 0.000 0.207 252 L C 1.252 178.187 176.870 0.109 0.000 1.086 252 L CA 0.803 55.700 54.840 0.095 0.000 0.760 252 L CB -0.607 41.482 42.059 0.050 0.000 0.910 252 L HN 0.905 nan 8.230 nan 0.000 0.437 253 G N -1.492 107.404 108.800 0.160 0.000 2.327 253 G HA2 0.346 4.306 3.960 -0.001 0.000 0.291 253 G HA3 0.346 4.306 3.960 -0.001 0.000 0.291 253 G C -2.006 172.981 174.900 0.146 0.000 1.290 253 G CA -0.580 44.632 45.100 0.186 0.000 0.857 253 G HN -0.299 nan 8.290 nan 0.000 0.520 254 V N 0.380 120.376 119.914 0.137 0.000 2.623 254 V HA 0.559 4.679 4.120 -0.001 0.000 0.304 254 V C -0.520 175.630 176.094 0.092 0.000 1.054 254 V CA -0.527 61.837 62.300 0.107 0.000 0.882 254 V CB 1.628 33.506 31.823 0.092 0.000 1.002 254 V HN 0.686 nan 8.190 nan 0.000 0.424 255 I N 4.934 125.567 120.570 0.104 0.000 2.355 255 I HA 0.519 4.689 4.170 -0.001 0.000 0.288 255 I C -0.545 175.652 176.117 0.133 0.000 0.999 255 I CA -0.759 60.607 61.300 0.111 0.000 1.163 255 I CB 1.682 39.751 38.000 0.115 0.000 1.316 255 I HN 0.225 nan 8.210 nan 0.000 0.454 256 V N 6.191 126.164 119.914 0.099 0.000 2.304 256 V HA 0.267 4.387 4.120 -0.001 0.000 0.278 256 V C 0.267 176.409 176.094 0.079 0.000 1.018 256 V CA -0.493 61.857 62.300 0.084 0.000 0.814 256 V CB 1.200 33.055 31.823 0.053 0.000 1.021 256 V HN 0.761 nan 8.190 nan 0.000 0.440 257 E N 2.642 122.901 120.200 0.098 0.000 2.322 257 E HA 0.259 4.609 4.350 -0.001 0.000 0.257 257 E C 0.673 177.308 176.600 0.058 0.000 1.155 257 E CA -0.414 56.035 56.400 0.080 0.000 0.936 257 E CB 1.410 31.169 29.700 0.098 0.000 1.130 257 E HN 0.682 nan 8.360 nan 0.000 0.465 258 E N 0.799 121.028 120.200 0.047 0.000 2.001 258 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 258 E C 0.975 177.595 176.600 0.035 0.000 1.002 258 E CA 1.274 57.695 56.400 0.035 0.000 0.819 258 E CB 0.060 29.777 29.700 0.029 0.000 0.769 258 E HN 0.312 nan 8.360 nan 0.000 0.454 259 K N -0.042 120.382 120.400 0.041 0.000 2.809 259 K HA -0.073 4.246 4.320 -0.001 0.000 0.224 259 K C 0.548 177.170 176.600 0.037 0.000 0.946 259 K CA 0.492 56.801 56.287 0.038 0.000 1.059 259 K CB -0.432 32.093 32.500 0.042 0.000 0.877 259 K HN 0.437 nan 8.250 nan 0.000 0.478 260 G N 0.423 109.239 108.800 0.028 0.000 2.162 260 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 260 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 260 G C 0.402 175.284 174.900 -0.029 0.000 0.976 260 G CA -0.033 45.066 45.100 -0.002 0.000 0.655 260 G HN 0.512 nan 8.290 nan 0.000 0.533 261 G N 0.112 108.938 108.800 0.044 0.000 2.661 261 G HA2 0.470 4.429 3.960 -0.001 0.000 0.292 261 G HA3 0.470 4.429 3.960 -0.001 0.000 0.292 261 G C 0.069 174.898 174.900 -0.118 0.000 0.781 261 G CA -0.213 44.936 45.100 0.081 0.000 1.860 261 G HN 0.649 nan 8.290 nan 0.000 0.512 262 L N 3.361 124.316 121.223 -0.448 0.000 2.278 262 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 262 L C -1.056 175.428 176.870 -0.644 0.000 1.072 262 L CA -0.960 53.673 54.840 -0.345 0.000 0.819 262 L CB -0.023 41.904 42.059 -0.221 0.000 1.176 262 L HN 0.445 nan 8.230 nan 0.000 0.435 263 Y N 4.909 125.207 120.300 -0.004 0.000 2.396 263 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 263 Y C -0.069 175.835 175.900 0.007 0.000 1.034 263 Y CA -0.737 57.358 58.100 -0.007 0.000 1.057 263 Y CB 1.423 39.884 38.460 0.002 0.000 1.220 263 Y HN 0.360 nan 8.280 nan 0.000 0.440 264 I N 3.365 124.018 120.570 0.139 0.000 2.499 264 I HA 0.435 4.605 4.170 -0.001 0.000 0.296 264 I C -0.629 175.557 176.117 0.115 0.000 0.992 264 I CA -1.052 60.312 61.300 0.106 0.000 1.297 264 I CB 1.378 39.425 38.000 0.079 0.000 1.410 264 I HN 0.264 nan 8.210 nan 0.000 0.507 265 V N 4.906 124.880 119.914 0.099 0.000 2.407 265 V HA 0.333 4.453 4.120 -0.001 0.000 0.291 265 V C -0.006 176.143 176.094 0.092 0.000 1.018 265 V CA -0.227 62.124 62.300 0.085 0.000 0.842 265 V CB 1.874 33.730 31.823 0.056 0.000 0.996 265 V HN 0.767 nan 8.190 nan 0.000 0.426 266 T N 3.912 118.524 114.554 0.096 0.000 2.940 266 T HA 0.410 4.760 4.350 -0.001 0.000 0.288 266 T C -0.282 174.479 174.700 0.102 0.000 1.033 266 T CA -0.585 61.574 62.100 0.099 0.000 1.033 266 T CB 1.366 70.293 68.868 0.098 0.000 1.079 266 T HN 0.917 nan 8.240 nan 0.000 0.496 267 E N 1.641 121.896 120.200 0.091 0.000 2.384 267 E HA 0.056 4.406 4.350 -0.001 0.000 0.266 267 E C -0.973 175.700 176.600 0.121 0.000 1.012 267 E CA -0.451 56.006 56.400 0.095 0.000 0.901 267 E CB 0.284 30.021 29.700 0.062 0.000 0.967 267 E HN 0.512 nan 8.360 nan 0.000 0.435 268 Y N 4.550 124.855 120.300 0.009 0.000 2.537 268 Y HA 0.074 4.624 4.550 -0.001 0.000 0.339 268 Y C -0.285 175.608 175.900 -0.012 0.000 1.066 268 Y CA -0.536 57.564 58.100 0.000 0.000 1.357 268 Y CB 0.600 39.062 38.460 0.002 0.000 1.175 268 Y HN 0.538 nan 8.280 nan 0.000 0.525 269 M N 7.878 127.171 119.600 -0.511 0.000 2.589 269 M HA 0.225 4.705 4.480 -0.001 0.000 0.340 269 M C 1.289 177.117 176.300 -0.787 0.000 1.308 269 M CA -0.090 54.920 55.300 -0.484 0.000 1.332 269 M CB 0.298 32.730 32.600 -0.279 0.000 1.219 269 M HN 0.948 nan 8.290 nan 0.000 0.467 270 A N 3.853 126.193 122.820 -0.799 0.000 1.909 270 A HA -0.241 4.078 4.320 -0.001 0.000 0.221 270 A C 2.143 179.495 177.584 -0.387 0.000 1.223 270 A CA 2.121 53.770 52.037 -0.646 0.000 0.658 270 A CB -0.263 18.634 19.000 -0.173 0.000 0.831 270 A HN 0.729 nan 8.150 nan 0.000 0.462 271 K N -1.964 118.231 120.400 -0.341 0.000 2.116 271 K HA 0.301 4.621 4.320 -0.001 0.000 0.203 271 K C 1.290 177.716 176.600 -0.289 0.000 1.052 271 K CA 0.566 56.652 56.287 -0.334 0.000 0.952 271 K CB -0.171 31.986 32.500 -0.571 0.000 0.729 271 K HN 0.810 nan 8.250 nan 0.000 0.446 272 G N 0.656 109.278 108.800 -0.296 0.000 2.464 272 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 272 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 272 G C -0.592 174.200 174.900 -0.180 0.000 1.186 272 G CA -0.268 44.709 45.100 -0.204 0.000 1.010 272 G HN 0.146 nan 8.290 nan 0.000 0.585 273 S N 0.152 115.786 115.700 -0.109 0.000 2.546 273 S HA 0.236 4.706 4.470 -0.001 0.000 0.290 273 S C 1.676 176.222 174.600 -0.089 0.000 1.262 273 S CA 0.553 58.699 58.200 -0.089 0.000 1.083 273 S CB 0.655 63.828 63.200 -0.044 0.000 0.859 273 S HN 1.605 nan 8.310 nan 0.000 0.495 274 L N 7.267 128.406 121.223 -0.139 0.000 2.131 274 L HA 0.002 4.342 4.340 -0.001 0.000 0.210 274 L C 2.114 178.939 176.870 -0.074 0.000 1.092 274 L CA 1.731 56.467 54.840 -0.175 0.000 0.759 274 L CB -0.507 41.388 42.059 -0.274 0.000 0.903 274 L HN 0.621 nan 8.230 nan 0.000 0.435 275 V N -0.296 119.593 119.914 -0.042 0.000 2.427 275 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 275 V C 2.098 178.213 176.094 0.035 0.000 1.051 275 V CA 1.956 64.258 62.300 0.004 0.000 1.048 275 V CB -0.534 31.307 31.823 0.029 0.000 0.666 275 V HN 0.492 nan 8.190 nan 0.000 0.456 276 D N -1.380 119.045 120.400 0.042 0.000 2.183 276 D HA -0.159 4.480 4.640 -0.001 0.000 0.203 276 D C 1.888 178.250 176.300 0.103 0.000 0.969 276 D CA 1.166 55.204 54.000 0.063 0.000 0.842 276 D CB -0.106 40.726 40.800 0.053 0.000 0.957 276 D HN 0.522 nan 8.370 nan 0.000 0.484 277 Y N 1.672 121.944 120.300 -0.046 0.000 2.133 277 Y HA -0.090 4.459 4.550 -0.001 0.000 0.287 277 Y C 2.284 178.184 175.900 0.000 0.000 1.134 277 Y CA 0.989 59.066 58.100 -0.038 0.000 1.133 277 Y CB -0.589 37.815 38.460 -0.093 0.000 0.987 277 Y HN -0.132 nan 8.280 nan 0.000 0.502 278 L N -0.260 120.964 121.223 0.002 0.000 2.129 278 L HA -0.299 4.040 4.340 -0.001 0.000 0.212 278 L C 2.470 179.378 176.870 0.064 0.000 1.087 278 L CA 1.729 56.570 54.840 0.001 0.000 0.757 278 L CB -0.408 41.639 42.059 -0.020 0.000 0.896 278 L HN 0.203 nan 8.230 nan 0.000 0.434 279 R N -0.915 119.606 120.500 0.035 0.000 2.127 279 R HA -0.044 4.295 4.340 -0.001 0.000 0.217 279 R C 2.468 178.762 176.300 -0.009 0.000 1.074 279 R CA 1.301 57.420 56.100 0.032 0.000 0.991 279 R CB -0.066 30.259 30.300 0.042 0.000 0.895 279 R HN 0.428 nan 8.270 nan 0.000 0.450 280 S N -0.154 115.530 115.700 -0.026 0.000 2.470 280 S HA 0.088 4.557 4.470 -0.001 0.000 0.222 280 S C 1.772 176.321 174.600 -0.085 0.000 1.024 280 S CA 0.157 58.335 58.200 -0.036 0.000 0.931 280 S CB 0.223 63.424 63.200 0.001 0.000 0.791 280 S HN 0.066 nan 8.310 nan 0.000 0.513 281 R N 1.414 121.817 120.500 -0.161 0.000 2.175 281 R HA 0.463 4.803 4.340 -0.001 0.000 0.202 281 R C 1.554 177.773 176.300 -0.136 0.000 1.018 281 R CA 0.726 56.709 56.100 -0.196 0.000 1.029 281 R CB -0.879 29.171 30.300 -0.417 0.000 0.959 281 R HN 0.523 nan 8.270 nan 0.000 0.480 282 G N 0.928 109.677 108.800 -0.085 0.000 2.682 282 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.256 282 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.256 282 G C 0.355 175.116 174.900 -0.232 0.000 1.333 282 G CA 0.416 45.393 45.100 -0.205 0.000 0.904 282 G HN 0.331 nan 8.290 nan 0.000 0.569 283 R N 0.130 120.244 120.500 -0.643 0.000 2.096 283 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 283 R C 2.956 179.195 176.300 -0.103 0.000 1.127 283 R CA 1.903 57.801 56.100 -0.336 0.000 0.968 283 R CB -0.582 29.462 30.300 -0.426 0.000 0.861 283 R HN 0.600 nan 8.270 nan 0.000 0.440 284 S N 0.367 115.988 115.700 -0.133 0.000 2.528 284 S HA -0.051 4.418 4.470 -0.001 0.000 0.244 284 S C 1.767 176.342 174.600 -0.042 0.000 0.982 284 S CA 0.961 59.114 58.200 -0.077 0.000 0.953 284 S CB 0.000 63.151 63.200 -0.082 0.000 0.754 284 S HN 0.099 nan 8.310 nan 0.000 0.529 285 V N -0.042 119.855 119.914 -0.029 0.000 3.058 285 V HA 0.284 4.403 4.120 -0.001 0.000 0.233 285 V C 0.415 176.525 176.094 0.027 0.000 1.255 285 V CA 0.158 62.452 62.300 -0.011 0.000 1.267 285 V CB -0.128 31.668 31.823 -0.045 0.000 1.049 285 V HN 0.377 nan 8.190 nan 0.000 0.486 286 L N 2.146 123.417 121.223 0.080 0.000 2.288 286 L HA 0.658 4.998 4.340 -0.001 0.000 0.283 286 L C 0.685 177.634 176.870 0.132 0.000 1.072 286 L CA -0.049 54.860 54.840 0.116 0.000 0.862 286 L CB 0.222 42.390 42.059 0.182 0.000 1.245 286 L HN 0.263 nan 8.230 nan 0.000 0.432 287 G N 1.149 109.983 108.800 0.058 0.000 2.537 287 G HA2 0.412 4.372 3.960 -0.001 0.000 0.297 287 G HA3 0.412 4.372 3.960 -0.001 0.000 0.297 287 G C 0.967 175.899 174.900 0.053 0.000 1.310 287 G CA 0.022 45.159 45.100 0.061 0.000 1.027 287 G HN 0.623 nan 8.290 nan 0.000 0.505 288 G N 0.080 108.932 108.800 0.086 0.000 2.649 288 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.220 288 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.220 288 G C 1.338 176.377 174.900 0.232 0.000 1.189 288 G CA 1.847 47.057 45.100 0.184 0.000 0.777 288 G HN 0.550 nan 8.290 nan 0.000 0.602 289 D N -0.424 120.090 120.400 0.189 0.000 2.126 289 D HA -0.124 4.516 4.640 -0.001 0.000 0.190 289 D C 2.544 178.798 176.300 -0.076 0.000 1.001 289 D CA 1.301 55.371 54.000 0.117 0.000 0.841 289 D CB -0.767 40.067 40.800 0.057 0.000 0.949 289 D HN 0.308 nan 8.370 nan 0.000 0.446 290 C N -0.137 119.075 119.300 -0.147 0.000 2.425 290 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 290 C C 2.795 177.430 174.990 -0.591 0.000 1.280 290 C CA 0.278 59.059 59.018 -0.395 0.000 1.744 290 C CB -1.008 26.584 27.740 -0.247 0.000 1.989 290 C HN 0.355 nan 8.230 nan 0.000 0.491 291 L N -0.530 120.524 121.223 -0.282 0.000 2.095 291 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 291 L C 2.464 179.251 176.870 -0.138 0.000 1.080 291 L CA 0.667 55.351 54.840 -0.259 0.000 0.759 291 L CB -0.729 40.986 42.059 -0.572 0.000 0.914 291 L HN 0.247 nan 8.230 nan 0.000 0.439 292 L N 0.570 121.756 121.223 -0.061 0.000 2.046 292 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 292 L C 2.553 179.381 176.870 -0.070 0.000 1.077 292 L CA 1.796 56.618 54.840 -0.030 0.000 0.747 292 L CB -0.558 41.405 42.059 -0.160 0.000 0.896 292 L HN 0.095 nan 8.230 nan 0.000 0.432 293 K N -0.420 119.877 120.400 -0.172 0.000 1.991 293 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 293 K C 2.028 178.594 176.600 -0.056 0.000 1.049 293 K CA 2.146 58.329 56.287 -0.173 0.000 0.932 293 K CB -0.812 31.496 32.500 -0.320 0.000 0.717 293 K HN 0.347 nan 8.250 nan 0.000 0.441 294 F N 0.483 120.418 119.950 -0.024 0.000 2.087 294 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 294 F C 2.451 178.251 175.800 -0.000 0.000 1.100 294 F CA 1.175 59.158 58.000 -0.029 0.000 1.226 294 F CB -0.441 38.515 39.000 -0.074 0.000 0.983 294 F HN 0.059 nan 8.300 nan 0.000 0.479 295 S N 0.552 116.367 115.700 0.191 0.000 2.383 295 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 295 S C 1.954 176.699 174.600 0.241 0.000 1.030 295 S CA 1.097 59.404 58.200 0.178 0.000 1.002 295 S CB -0.458 62.841 63.200 0.165 0.000 0.829 295 S HN 0.256 nan 8.310 nan 0.000 0.467 296 L N 1.256 122.573 121.223 0.158 0.000 2.072 296 L HA -0.061 4.279 4.340 -0.001 0.000 0.205 296 L C 1.618 178.561 176.870 0.121 0.000 1.079 296 L CA 0.892 55.811 54.840 0.132 0.000 0.752 296 L CB -0.487 41.614 42.059 0.069 0.000 0.906 296 L HN 0.143 nan 8.230 nan 0.000 0.436 297 D N -0.621 119.851 120.400 0.120 0.000 2.411 297 D HA -0.116 4.523 4.640 -0.001 0.000 0.226 297 D C 1.723 178.076 176.300 0.088 0.000 0.988 297 D CA 0.791 54.855 54.000 0.106 0.000 0.938 297 D CB 0.254 41.130 40.800 0.126 0.000 0.883 297 D HN 0.210 nan 8.370 nan 0.000 0.525 298 V N -0.611 119.379 119.914 0.125 0.000 2.948 298 V HA -0.066 4.054 4.120 -0.001 0.000 0.234 298 V C 2.364 178.455 176.094 -0.006 0.000 1.205 298 V CA 0.193 62.563 62.300 0.118 0.000 1.234 298 V CB -0.016 31.991 31.823 0.306 0.000 1.020 298 V HN 0.271 nan 8.190 nan 0.000 0.491 299 C N 0.808 120.148 119.300 0.065 0.000 2.409 299 C HA -0.143 4.317 4.460 -0.001 0.000 0.288 299 C C 2.452 177.344 174.990 -0.163 0.000 1.395 299 C CA 1.751 60.646 59.018 -0.205 0.000 1.792 299 C CB -1.041 26.695 27.740 -0.008 0.000 1.847 299 C HN 0.639 nan 8.230 nan 0.000 0.534 300 E N 0.216 120.360 120.200 -0.094 0.000 2.075 300 E HA 0.028 4.377 4.350 -0.001 0.000 0.190 300 E C 2.390 178.750 176.600 -0.400 0.000 0.969 300 E CA 0.971 57.303 56.400 -0.114 0.000 0.815 300 E CB -0.265 29.466 29.700 0.053 0.000 0.776 300 E HN 0.662 nan 8.360 nan 0.000 0.457 301 A N 0.729 123.329 122.820 -0.367 0.000 2.172 301 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 301 A C 1.930 179.314 177.584 -0.334 0.000 1.154 301 A CA 1.049 52.835 52.037 -0.419 0.000 0.701 301 A CB -0.125 18.766 19.000 -0.181 0.000 0.789 301 A HN 0.115 nan 8.150 nan 0.000 0.465 302 M N -1.553 117.760 119.600 -0.478 0.000 2.557 302 M HA 0.063 4.543 4.480 -0.001 0.000 0.262 302 M C 1.923 177.892 176.300 -0.550 0.000 1.168 302 M CA 1.316 56.114 55.300 -0.836 0.000 1.194 302 M CB -1.298 30.155 32.600 -1.911 0.000 1.311 302 M HN 0.668 nan 8.290 nan 0.000 0.489 303 E N 0.086 120.115 120.200 -0.285 0.000 2.147 303 E HA -0.286 4.064 4.350 -0.001 0.000 0.199 303 E C 1.970 178.577 176.600 0.012 0.000 1.005 303 E CA 1.829 58.235 56.400 0.010 0.000 0.810 303 E CB -0.278 29.443 29.700 0.035 0.000 0.736 303 E HN 0.418 nan 8.360 nan 0.000 0.460 304 Y N 1.190 121.363 120.300 -0.212 0.000 2.060 304 Y HA -0.193 4.356 4.550 -0.000 0.000 0.276 304 Y C 1.911 177.789 175.900 -0.037 0.000 1.127 304 Y CA 2.100 60.117 58.100 -0.139 0.000 1.104 304 Y CB -0.596 37.642 38.460 -0.370 0.000 0.983 304 Y HN 0.035 nan 8.280 nan 0.000 0.483 305 L N 0.643 121.680 121.223 -0.310 0.000 2.447 305 L HA -0.187 4.153 4.340 -0.001 0.000 0.225 305 L C 2.386 179.231 176.870 -0.041 0.000 1.148 305 L CA 1.520 56.214 54.840 -0.244 0.000 0.808 305 L CB -0.598 41.468 42.059 0.011 0.000 0.928 305 L HN 0.454 nan 8.230 nan 0.000 0.448 306 E N 0.440 120.635 120.200 -0.008 0.000 2.170 306 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 306 E C 2.153 178.782 176.600 0.049 0.000 0.981 306 E CA 0.806 57.274 56.400 0.112 0.000 0.830 306 E CB 0.121 29.960 29.700 0.232 0.000 0.775 306 E HN 0.474 nan 8.360 nan 0.000 0.470 307 G N 0.597 109.386 108.800 -0.019 0.000 2.453 307 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.215 307 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.215 307 G C 1.371 176.247 174.900 -0.040 0.000 1.147 307 G CA 0.002 45.093 45.100 -0.016 0.000 0.802 307 G HN 0.138 nan 8.290 nan 0.000 0.535 308 N N 1.133 119.760 118.700 -0.122 0.000 2.571 308 N HA -0.055 4.684 4.740 -0.001 0.000 0.189 308 N C 0.763 176.290 175.510 0.027 0.000 1.154 308 N CA 0.561 53.559 53.050 -0.086 0.000 0.907 308 N CB -0.040 38.313 38.487 -0.223 0.000 0.977 308 N HN 0.293 nan 8.380 nan 0.000 0.449 309 N N -1.022 117.707 118.700 0.048 0.000 2.869 309 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 309 N C -0.824 174.755 175.510 0.114 0.000 1.104 309 N CA 0.231 53.324 53.050 0.071 0.000 0.760 309 N CB -1.712 36.804 38.487 0.049 0.000 1.108 309 N HN 0.216 nan 8.380 nan 0.000 0.555 310 F N -0.291 119.660 119.950 0.003 0.000 2.408 310 F HA 0.735 5.262 4.527 -0.000 0.000 0.325 310 F C 0.253 176.109 175.800 0.094 0.000 1.082 310 F CA -0.383 57.641 58.000 0.039 0.000 1.032 310 F CB 1.340 40.360 39.000 0.034 0.000 1.259 310 F HN -0.178 nan 8.300 nan 0.000 0.503 311 V N 4.025 123.706 119.914 -0.390 0.000 2.697 311 V HA 0.121 4.241 4.120 -0.001 0.000 0.300 311 V C 0.209 176.275 176.094 -0.046 0.000 1.115 311 V CA -0.667 61.599 62.300 -0.057 0.000 0.912 311 V CB 1.377 33.172 31.823 -0.048 0.000 1.024 311 V HN 0.897 nan 8.190 nan 0.000 0.431 312 H N 4.393 123.576 119.070 0.189 0.000 2.384 312 H HA 0.133 4.689 4.556 -0.001 0.000 0.300 312 H C 1.477 176.813 175.328 0.013 0.000 1.057 312 H CA 1.773 57.952 56.048 0.217 0.000 1.370 312 H CB 0.477 30.341 29.762 0.171 0.000 1.417 312 H HN 0.741 nan 8.280 nan 0.000 0.527 313 R N -0.690 119.887 120.500 0.129 0.000 3.785 313 R HA -0.176 4.164 4.340 -0.001 0.000 0.476 313 R C -0.386 175.869 176.300 -0.074 0.000 0.905 313 R CA 1.293 57.264 56.100 -0.215 0.000 1.412 313 R CB -1.563 28.312 30.300 -0.707 0.000 2.077 313 R HN 0.299 nan 8.270 nan 0.000 0.504 314 D N 0.308 120.871 120.400 0.271 0.000 2.908 314 D HA 0.142 4.782 4.640 -0.001 0.000 0.361 314 D C -1.094 175.217 176.300 0.018 0.000 1.416 314 D CA -0.404 53.688 54.000 0.154 0.000 0.796 314 D CB 0.418 41.300 40.800 0.137 0.000 1.185 314 D HN 0.036 nan 8.370 nan 0.000 0.451 315 L N 1.701 122.952 121.223 0.047 0.000 2.454 315 L HA 0.649 4.989 4.340 -0.001 0.000 0.284 315 L C -0.449 176.437 176.870 0.025 0.000 1.139 315 L CA 0.018 54.841 54.840 -0.028 0.000 0.911 315 L CB -0.220 41.925 42.059 0.143 0.000 1.262 315 L HN 0.173 nan 8.230 nan 0.000 0.453 316 A N 3.509 126.222 122.820 -0.178 0.000 2.527 316 A HA 0.814 5.134 4.320 -0.001 0.000 0.293 316 A C 0.530 178.040 177.584 -0.123 0.000 1.117 316 A CA -0.118 51.787 52.037 -0.220 0.000 0.723 316 A CB 1.180 19.589 19.000 -0.986 0.000 1.313 316 A HN 0.725 nan 8.150 nan 0.000 0.411 317 A N -0.051 122.769 122.820 0.000 0.000 2.208 317 A HA 0.042 4.362 4.320 -0.001 0.000 0.209 317 A C 1.764 179.306 177.584 -0.071 0.000 1.161 317 A CA 1.030 53.049 52.037 -0.030 0.000 0.782 317 A CB -0.495 18.516 19.000 0.018 0.000 0.816 317 A HN 0.815 nan 8.150 nan 0.000 0.477 318 R N -0.707 119.730 120.500 -0.104 0.000 2.189 318 R HA 0.044 4.384 4.340 -0.001 0.000 0.218 318 R C 0.527 176.752 176.300 -0.125 0.000 1.074 318 R CA 1.241 57.276 56.100 -0.108 0.000 0.991 318 R CB -0.342 29.870 30.300 -0.147 0.000 0.883 318 R HN 0.241 nan 8.270 nan 0.000 0.457 319 N N 0.683 119.289 118.700 -0.157 0.000 2.280 319 N HA 0.102 4.841 4.740 -0.001 0.000 0.192 319 N C -0.339 175.081 175.510 -0.149 0.000 1.109 319 N CA 0.161 53.118 53.050 -0.154 0.000 0.855 319 N CB 0.732 39.102 38.487 -0.195 0.000 0.974 319 N HN -0.028 nan 8.380 nan 0.000 0.482 320 V N 1.178 121.007 119.914 -0.142 0.000 2.837 320 V HA 0.482 4.602 4.120 -0.001 0.000 0.310 320 V C 0.234 176.237 176.094 -0.152 0.000 1.059 320 V CA -0.628 61.585 62.300 -0.146 0.000 1.004 320 V CB 2.028 33.763 31.823 -0.147 0.000 1.045 320 V HN -0.070 nan 8.190 nan 0.000 0.465 321 L N 2.107 123.235 121.223 -0.160 0.000 2.359 321 L HA 0.769 5.109 4.340 -0.001 0.000 0.256 321 L C -1.180 175.566 176.870 -0.207 0.000 1.026 321 L CA -0.813 53.919 54.840 -0.181 0.000 0.828 321 L CB 2.464 44.430 42.059 -0.155 0.000 1.406 321 L HN 0.340 nan 8.230 nan 0.000 0.413 322 V N -0.234 119.526 119.914 -0.256 0.000 2.656 322 V HA 0.492 4.612 4.120 -0.001 0.000 0.307 322 V C -0.133 175.815 176.094 -0.244 0.000 1.051 322 V CA -0.744 61.404 62.300 -0.253 0.000 0.893 322 V CB 1.917 33.505 31.823 -0.393 0.000 0.999 322 V HN 0.863 nan 8.190 nan 0.000 0.426 323 S N 1.843 117.452 115.700 -0.152 0.000 2.617 323 S HA 0.337 4.806 4.470 -0.001 0.000 0.269 323 S C 0.890 175.422 174.600 -0.113 0.000 1.292 323 S CA -0.396 57.721 58.200 -0.138 0.000 1.010 323 S CB 1.358 64.518 63.200 -0.067 0.000 0.944 323 S HN 0.748 nan 8.310 nan 0.000 0.536 324 E N 1.194 121.340 120.200 -0.089 0.000 2.113 324 E HA -0.258 4.092 4.350 -0.001 0.000 0.210 324 E C 0.208 176.799 176.600 -0.015 0.000 1.040 324 E CA 2.138 58.514 56.400 -0.041 0.000 0.847 324 E CB -0.323 29.381 29.700 0.007 0.000 0.755 324 E HN 0.957 nan 8.360 nan 0.000 0.459 325 D N -0.199 120.199 120.400 -0.004 0.000 3.168 325 D HA 0.078 4.718 4.640 -0.001 0.000 0.255 325 D C -0.646 175.667 176.300 0.023 0.000 1.314 325 D CA -0.264 53.743 54.000 0.012 0.000 0.900 325 D CB -0.299 40.507 40.800 0.010 0.000 1.072 325 D HN -0.013 nan 8.370 nan 0.000 0.487 326 N N -0.404 118.323 118.700 0.046 0.000 2.727 326 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 326 N C -1.003 174.589 175.510 0.137 0.000 1.048 326 N CA 0.526 53.648 53.050 0.120 0.000 0.714 326 N CB -1.102 37.416 38.487 0.052 0.000 0.959 326 N HN 0.305 nan 8.380 nan 0.000 0.544 327 V N -0.010 119.970 119.914 0.109 0.000 2.555 327 V HA 0.742 4.862 4.120 -0.001 0.000 0.302 327 V C 0.427 176.585 176.094 0.106 0.000 1.038 327 V CA -0.966 61.398 62.300 0.105 0.000 0.887 327 V CB 2.036 33.883 31.823 0.040 0.000 0.991 327 V HN 0.330 nan 8.190 nan 0.000 0.434 328 A N 5.167 128.076 122.820 0.148 0.000 2.249 328 A HA 0.741 5.060 4.320 -0.001 0.000 0.314 328 A C -0.186 177.403 177.584 0.009 0.000 1.290 328 A CA -0.540 51.535 52.037 0.063 0.000 0.893 328 A CB 0.343 19.424 19.000 0.134 0.000 1.165 328 A HN 0.791 nan 8.150 nan 0.000 0.530 329 K N 2.217 122.588 120.400 -0.047 0.000 2.378 329 K HA 0.526 4.846 4.320 -0.001 0.000 0.252 329 K C -0.584 175.962 176.600 -0.088 0.000 0.931 329 K CA -0.769 55.487 56.287 -0.051 0.000 0.794 329 K CB 2.337 34.812 32.500 -0.041 0.000 1.181 329 K HN 0.482 nan 8.250 nan 0.000 0.425 330 V N 1.273 121.124 119.914 -0.105 0.000 3.376 330 V HA 0.016 4.135 4.120 -0.001 0.000 0.303 330 V C 1.241 177.242 176.094 -0.154 0.000 1.100 330 V CA 0.279 62.482 62.300 -0.162 0.000 1.126 330 V CB 1.258 32.945 31.823 -0.226 0.000 1.085 330 V HN 1.102 nan 8.190 nan 0.000 0.480 331 S N -0.389 115.206 115.700 -0.174 0.000 3.627 331 S HA 0.230 4.700 4.470 -0.001 0.000 0.190 331 S C -0.058 174.473 174.600 -0.115 0.000 0.880 331 S CA 0.009 58.144 58.200 -0.107 0.000 0.894 331 S CB 0.207 63.373 63.200 -0.057 0.000 1.095 331 S HN 0.652 nan 8.310 nan 0.000 0.655 332 D N 1.002 121.376 120.400 -0.044 0.000 2.344 332 D HA 0.580 5.220 4.640 -0.001 0.000 0.239 332 D C -1.451 174.905 176.300 0.093 0.000 1.064 332 D CA -0.721 53.327 54.000 0.080 0.000 0.829 332 D CB 0.630 41.498 40.800 0.113 0.000 1.129 332 D HN 0.179 nan 8.370 nan 0.000 0.506 333 F N 1.684 121.650 119.950 0.027 0.000 2.538 333 F HA 0.431 4.958 4.527 -0.001 0.000 0.371 333 F C 1.527 177.089 175.800 -0.398 0.000 1.087 333 F CA -0.157 57.624 58.000 -0.365 0.000 1.250 333 F CB 0.676 39.614 39.000 -0.103 0.000 1.110 333 F HN 0.221 nan 8.300 nan 0.000 0.570 350 V N 2.377 122.443 119.914 0.252 0.000 2.233 350 V HA -0.351 3.768 4.120 -0.001 0.000 0.252 350 V C 2.482 178.718 176.094 0.238 0.000 1.063 350 V CA 2.494 64.912 62.300 0.197 0.000 1.032 350 V CB -0.563 31.323 31.823 0.104 0.000 0.645 350 V HN 0.543 nan 8.190 nan 0.000 0.446 351 K N -1.398 119.161 120.400 0.266 0.000 2.152 351 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 351 K C 1.979 178.620 176.600 0.068 0.000 1.048 351 K CA 1.831 58.149 56.287 0.052 0.000 0.933 351 K CB -0.165 32.165 32.500 -0.285 0.000 0.721 351 K HN 0.596 nan 8.250 nan 0.000 0.447 352 W N 0.868 122.312 121.300 0.241 0.000 2.630 352 W HA 0.053 4.713 4.660 -0.001 0.000 0.271 352 W C 0.527 177.276 176.519 0.384 0.000 1.244 352 W CA 0.027 57.549 57.345 0.296 0.000 1.353 352 W CB -0.270 29.319 29.460 0.215 0.000 1.080 352 W HN -0.095 nan 8.180 nan 0.000 0.594 353 T N 1.648 116.504 114.554 0.503 0.000 2.903 353 T HA 0.286 4.635 4.350 -0.001 0.000 0.314 353 T C 0.464 175.266 174.700 0.171 0.000 1.078 353 T CA -0.112 62.215 62.100 0.377 0.000 1.114 353 T CB 1.311 70.368 68.868 0.316 0.000 0.987 353 T HN -0.007 nan 8.240 nan 0.000 0.548 354 A N 3.650 126.454 122.820 -0.027 0.000 2.332 354 A HA 0.487 4.807 4.320 -0.001 0.000 0.258 354 A C -1.300 175.970 177.584 -0.523 0.000 1.087 354 A CA -1.424 50.178 52.037 -0.725 0.000 0.802 354 A CB -0.161 18.587 19.000 -0.420 0.000 1.042 354 A HN 0.537 nan 8.150 nan 0.000 0.489 355 P HA -0.126 nan 4.420 nan 0.000 0.214 355 P C 0.863 178.000 177.300 -0.272 0.000 1.162 355 P CA 1.613 64.469 63.100 -0.406 0.000 0.879 355 P CB 0.059 31.506 31.700 -0.421 0.000 0.786 356 E N 0.265 120.305 120.200 -0.266 0.000 2.065 356 E HA -0.220 4.129 4.350 -0.001 0.000 0.201 356 E C 2.157 178.617 176.600 -0.233 0.000 1.016 356 E CA 1.868 58.146 56.400 -0.203 0.000 0.818 356 E CB -1.416 28.183 29.700 -0.168 0.000 0.749 356 E HN 0.153 nan 8.360 nan 0.000 0.453 357 A N 0.613 123.266 122.820 -0.278 0.000 1.978 357 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 357 A C 2.209 179.565 177.584 -0.380 0.000 1.170 357 A CA 1.295 53.050 52.037 -0.471 0.000 0.636 357 A CB -0.661 18.072 19.000 -0.445 0.000 0.810 357 A HN 0.215 nan 8.150 nan 0.000 0.448 358 L N -1.791 119.328 121.223 -0.172 0.000 2.217 358 L HA -0.059 4.281 4.340 -0.001 0.000 0.211 358 L C 2.696 179.510 176.870 -0.094 0.000 1.107 358 L CA 1.210 56.005 54.840 -0.075 0.000 0.783 358 L CB -0.256 41.777 42.059 -0.042 0.000 0.919 358 L HN 0.370 nan 8.230 nan 0.000 0.442 359 R N -0.470 119.953 120.500 -0.128 0.000 2.193 359 R HA -0.016 4.324 4.340 -0.001 0.000 0.213 359 R C 0.864 177.097 176.300 -0.111 0.000 1.055 359 R CA 0.732 56.768 56.100 -0.106 0.000 0.995 359 R CB 0.333 30.569 30.300 -0.108 0.000 0.893 359 R HN 0.423 nan 8.270 nan 0.000 0.459 360 E N -2.488 117.614 120.200 -0.163 0.000 2.698 360 E HA 0.422 4.772 4.350 -0.001 0.000 0.185 360 E C -0.433 176.054 176.600 -0.189 0.000 0.702 360 E CA -0.227 56.076 56.400 -0.161 0.000 1.104 360 E CB 0.729 30.324 29.700 -0.175 0.000 1.831 360 E HN 0.048 nan 8.360 nan 0.000 0.370 361 A N -0.168 122.532 122.820 -0.200 0.000 2.600 361 A HA 0.530 4.850 4.320 -0.001 0.000 0.252 361 A C -0.012 177.450 177.584 -0.204 0.000 1.200 361 A CA 0.103 52.056 52.037 -0.140 0.000 0.981 361 A CB 0.677 19.666 19.000 -0.018 0.000 1.207 361 A HN 0.319 nan 8.150 nan 0.000 0.577 362 A N 0.238 122.848 122.820 -0.350 0.000 2.260 362 A HA 0.725 5.044 4.320 -0.001 0.000 0.314 362 A C -1.036 176.285 177.584 -0.437 0.000 1.257 362 A CA -0.252 51.639 52.037 -0.243 0.000 0.871 362 A CB -0.148 18.769 19.000 -0.139 0.000 1.166 362 A HN 0.298 nan 8.150 nan 0.000 0.522 363 F N 2.664 122.607 119.950 -0.012 0.000 2.347 363 F HA 0.343 4.869 4.527 -0.000 0.000 0.366 363 F C 1.205 177.013 175.800 0.013 0.000 1.107 363 F CA -0.206 57.802 58.000 0.013 0.000 1.058 363 F CB 1.574 40.592 39.000 0.029 0.000 1.236 363 F HN 0.676 nan 8.300 nan 0.000 0.456 364 S N 0.661 116.442 115.700 0.134 0.000 2.477 364 S HA 0.171 4.641 4.470 -0.001 0.000 0.261 364 S C 1.146 175.836 174.600 0.150 0.000 1.197 364 S CA -0.286 57.974 58.200 0.101 0.000 1.015 364 S CB 0.431 63.663 63.200 0.053 0.000 1.077 364 S HN 0.508 nan 8.310 nan 0.000 0.505 365 T N 0.410 115.037 114.554 0.123 0.000 3.065 365 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 365 T C 1.291 176.050 174.700 0.098 0.000 1.099 365 T CA 0.240 62.435 62.100 0.159 0.000 1.063 365 T CB -0.186 68.763 68.868 0.134 0.000 0.948 365 T HN 0.330 nan 8.240 nan 0.000 0.506 366 K N 1.023 121.472 120.400 0.083 0.000 2.305 366 K HA 0.242 4.562 4.320 -0.001 0.000 0.199 366 K C 2.349 179.055 176.600 0.177 0.000 1.047 366 K CA 0.367 56.702 56.287 0.081 0.000 0.976 366 K CB -0.190 32.350 32.500 0.066 0.000 0.765 366 K HN 0.190 nan 8.250 nan 0.000 0.474 367 S N 1.886 117.707 115.700 0.202 0.000 2.368 367 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 367 S C 1.275 176.116 174.600 0.401 0.000 1.029 367 S CA 1.377 59.748 58.200 0.284 0.000 0.988 367 S CB -0.136 63.255 63.200 0.318 0.000 0.838 367 S HN 0.294 nan 8.310 nan 0.000 0.462 368 D N 1.103 121.735 120.400 0.385 0.000 2.178 368 D HA -0.014 4.626 4.640 -0.001 0.000 0.202 368 D C 1.948 178.562 176.300 0.523 0.000 0.974 368 D CA 0.566 54.861 54.000 0.491 0.000 0.841 368 D CB -0.458 40.683 40.800 0.569 0.000 0.953 368 D HN 0.182 nan 8.370 nan 0.000 0.478 369 V N 0.998 121.039 119.914 0.211 0.000 2.594 369 V HA -0.175 3.944 4.120 -0.001 0.000 0.253 369 V C 2.020 178.274 176.094 0.267 0.000 1.069 369 V CA 1.028 63.315 62.300 -0.022 0.000 1.082 369 V CB -0.284 31.360 31.823 -0.297 0.000 0.680 369 V HN 0.392 nan 8.190 nan 0.000 0.469 370 W N 0.654 122.088 121.300 0.222 0.000 2.407 370 W HA -0.137 4.523 4.660 -0.000 0.000 0.305 370 W C 2.416 179.196 176.519 0.435 0.000 1.196 370 W CA 1.680 59.228 57.345 0.339 0.000 1.311 370 W CB -0.397 29.246 29.460 0.305 0.000 1.135 370 W HN 0.303 nan 8.180 nan 0.000 0.514 371 S N 0.853 116.972 115.700 0.698 0.000 2.442 371 S HA -0.197 4.273 4.470 -0.001 0.000 0.236 371 S C 1.465 176.367 174.600 0.502 0.000 1.007 371 S CA 1.341 59.907 58.200 0.611 0.000 0.965 371 S CB -0.788 62.746 63.200 0.557 0.000 0.773 371 S HN 0.271 nan 8.310 nan 0.000 0.504 372 F N 2.509 122.649 119.950 0.318 0.000 2.163 372 F HA 0.072 4.598 4.527 -0.001 0.000 0.297 372 F C 2.334 178.205 175.800 0.118 0.000 1.094 372 F CA 0.980 59.125 58.000 0.243 0.000 1.290 372 F CB -1.051 38.141 39.000 0.319 0.000 1.017 372 F HN 0.219 nan 8.300 nan 0.000 0.483 373 G N 1.226 110.057 108.800 0.051 0.000 2.491 373 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 373 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 373 G C 1.656 176.643 174.900 0.145 0.000 1.180 373 G CA 1.285 46.181 45.100 -0.341 0.000 0.774 373 G HN 0.300 nan 8.290 nan 0.000 0.562 374 I N 0.973 121.791 120.570 0.414 0.000 2.163 374 I HA -0.121 4.049 4.170 -0.001 0.000 0.243 374 I C 2.713 178.991 176.117 0.269 0.000 1.085 374 I CA 0.795 62.268 61.300 0.290 0.000 1.347 374 I CB -1.377 36.671 38.000 0.080 0.000 1.044 374 I HN 0.224 nan 8.210 nan 0.000 0.408 375 L N -0.131 121.228 121.223 0.227 0.000 2.265 375 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 375 L C 2.359 179.225 176.870 -0.007 0.000 1.117 375 L CA 1.020 55.950 54.840 0.149 0.000 0.782 375 L CB -0.056 42.054 42.059 0.085 0.000 0.914 375 L HN 0.139 nan 8.230 nan 0.000 0.441 376 L N -1.647 119.523 121.223 -0.088 0.000 2.068 376 L HA -0.192 4.147 4.340 -0.001 0.000 0.204 376 L C 2.290 179.255 176.870 0.158 0.000 1.076 376 L CA 1.625 56.430 54.840 -0.059 0.000 0.753 376 L CB -0.593 41.359 42.059 -0.178 0.000 0.910 376 L HN 0.514 nan 8.230 nan 0.000 0.439 377 W N 1.529 122.852 121.300 0.038 0.000 2.335 377 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 377 W C 2.384 178.937 176.519 0.056 0.000 1.213 377 W CA 1.825 59.225 57.345 0.092 0.000 1.274 377 W CB -0.030 29.521 29.460 0.152 0.000 1.148 377 W HN 0.115 nan 8.180 nan 0.000 0.498 378 E N 0.112 120.555 120.200 0.405 0.000 2.065 378 E HA -0.320 4.030 4.350 -0.001 0.000 0.201 378 E C 2.076 178.632 176.600 -0.073 0.000 1.016 378 E CA 2.301 58.838 56.400 0.229 0.000 0.818 378 E CB -0.644 29.226 29.700 0.284 0.000 0.749 378 E HN 0.401 nan 8.360 nan 0.000 0.453 379 I N -0.179 120.324 120.570 -0.112 0.000 2.142 379 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 379 I C 1.788 177.532 176.117 -0.623 0.000 1.078 379 I CA 1.246 62.348 61.300 -0.331 0.000 1.343 379 I CB -0.236 37.579 38.000 -0.307 0.000 1.046 379 I HN 0.137 nan 8.210 nan 0.000 0.405 380 Y N 0.205 120.257 120.300 -0.414 0.000 2.578 380 Y HA -0.021 4.529 4.550 -0.001 0.000 0.297 380 Y C 2.228 177.888 175.900 -0.399 0.000 1.176 380 Y CA 0.300 58.140 58.100 -0.434 0.000 1.315 380 Y CB -0.135 38.160 38.460 -0.274 0.000 1.031 380 Y HN 0.066 nan 8.280 nan 0.000 0.524 381 S N -1.395 114.060 115.700 -0.409 0.000 2.523 381 S HA 0.105 4.575 4.470 -0.001 0.000 0.217 381 S C 0.111 174.728 174.600 0.028 0.000 0.996 381 S CA -0.282 57.697 58.200 -0.369 0.000 0.921 381 S CB -0.102 62.502 63.200 -0.993 0.000 0.829 381 S HN 0.489 nan 8.310 nan 0.000 0.495 382 F N 0.919 120.738 119.950 -0.218 0.000 3.057 382 F HA -0.193 4.334 4.527 -0.001 0.000 0.287 382 F C 1.094 176.836 175.800 -0.096 0.000 0.834 382 F CA 0.710 58.622 58.000 -0.148 0.000 1.147 382 F CB -1.904 37.016 39.000 -0.133 0.000 1.245 382 F HN 0.358 nan 8.300 nan 0.000 0.509 383 G N 0.193 109.002 108.800 0.014 0.000 2.226 383 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.176 383 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.176 383 G C 0.070 175.041 174.900 0.118 0.000 1.042 383 G CA -0.288 44.853 45.100 0.069 0.000 0.732 383 G HN 0.634 nan 8.290 nan 0.000 0.494 384 R N -0.254 120.307 120.500 0.102 0.000 2.582 384 R HA 0.545 4.884 4.340 -0.001 0.000 0.271 384 R C 0.695 177.214 176.300 0.365 0.000 1.078 384 R CA -0.418 55.805 56.100 0.205 0.000 1.127 384 R CB 0.658 31.069 30.300 0.185 0.000 1.038 384 R HN 0.072 nan 8.270 nan 0.000 0.500 385 V N 5.775 125.867 119.914 0.296 0.000 2.555 385 V HA 0.160 4.280 4.120 -0.001 0.000 0.286 385 V C -1.902 174.280 176.094 0.145 0.000 1.044 385 V CA -1.293 61.148 62.300 0.236 0.000 1.026 385 V CB 1.137 33.065 31.823 0.175 0.000 0.981 385 V HN 0.830 nan 8.190 nan 0.000 0.480 386 P HA 0.239 nan 4.420 nan 0.000 0.274 386 P C -1.026 175.971 177.300 -0.506 0.000 1.237 386 P CA -0.150 62.519 63.100 -0.720 0.000 0.793 386 P CB 0.087 31.227 31.700 -0.934 0.000 0.977 387 Y N -1.644 118.284 120.300 -0.620 0.000 2.973 387 Y HA -0.147 4.403 4.550 -0.000 0.000 0.153 387 Y C -1.490 174.308 175.900 -0.170 0.000 1.748 387 Y CA -0.641 57.259 58.100 -0.333 0.000 0.920 387 Y CB -2.212 36.082 38.460 -0.276 0.000 1.478 387 Y HN 0.460 nan 8.280 nan 0.000 0.366 388 P HA -0.079 nan 4.420 nan 0.000 0.221 388 P C 0.489 177.827 177.300 0.063 0.000 1.150 388 P CA 1.565 64.710 63.100 0.076 0.000 0.800 388 P CB 0.312 32.105 31.700 0.155 0.000 0.787 389 R N -0.641 119.887 120.500 0.047 0.000 2.734 389 R HA 0.399 4.739 4.340 -0.001 0.000 0.395 389 R C -0.513 175.776 176.300 -0.019 0.000 1.096 389 R CA -0.102 56.011 56.100 0.022 0.000 1.071 389 R CB 0.226 30.543 30.300 0.029 0.000 1.348 389 R HN 0.163 nan 8.270 nan 0.000 0.600 390 I N 0.607 121.160 120.570 -0.029 0.000 2.512 390 I HA 0.374 4.544 4.170 -0.001 0.000 0.287 390 I C -2.388 173.685 176.117 -0.073 0.000 1.069 390 I CA -2.535 58.714 61.300 -0.086 0.000 1.056 390 I CB 2.225 40.129 38.000 -0.160 0.000 1.229 390 I HN -0.141 nan 8.210 nan 0.000 0.429 391 P HA 0.139 nan 4.420 nan 0.000 0.267 391 P C 0.974 178.232 177.300 -0.071 0.000 1.200 391 P CA -0.254 62.812 63.100 -0.056 0.000 0.772 391 P CB 0.923 32.591 31.700 -0.053 0.000 0.855 392 L N 1.304 122.499 121.223 -0.045 0.000 2.137 392 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 392 L C 1.458 178.288 176.870 -0.065 0.000 1.085 392 L CA 1.736 56.550 54.840 -0.044 0.000 0.760 392 L CB -0.201 41.852 42.059 -0.010 0.000 0.893 392 L HN 0.419 nan 8.230 nan 0.000 0.434 393 K N -0.947 119.415 120.400 -0.064 0.000 2.699 393 K HA 0.089 4.409 4.320 -0.001 0.000 0.210 393 K C -0.198 176.347 176.600 -0.092 0.000 1.076 393 K CA -0.052 56.192 56.287 -0.072 0.000 1.109 393 K CB 0.433 32.904 32.500 -0.048 0.000 0.862 393 K HN 0.113 nan 8.250 nan 0.000 0.470 394 D N -0.617 119.710 120.400 -0.121 0.000 2.449 394 D HA -0.026 4.613 4.640 -0.001 0.000 0.210 394 D C 1.552 177.723 176.300 -0.215 0.000 1.094 394 D CA 0.175 54.086 54.000 -0.149 0.000 0.846 394 D CB 0.731 41.442 40.800 -0.148 0.000 1.003 394 D HN -0.114 nan 8.370 nan 0.000 0.504 395 V N 0.578 120.345 119.914 -0.245 0.000 2.237 395 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 395 V C 2.401 178.288 176.094 -0.345 0.000 1.046 395 V CA 1.679 63.742 62.300 -0.395 0.000 1.007 395 V CB -0.734 30.853 31.823 -0.394 0.000 0.638 395 V HN 0.191 nan 8.190 nan 0.000 0.445 396 V N 1.964 121.743 119.914 -0.225 0.000 2.323 396 V HA -0.054 4.065 4.120 -0.001 0.000 0.244 396 V C 0.340 176.351 176.094 -0.139 0.000 1.041 396 V CA 2.204 64.401 62.300 -0.172 0.000 1.025 396 V CB -1.214 30.534 31.823 -0.125 0.000 0.656 396 V HN 0.485 nan 8.190 nan 0.000 0.451 397 P HA -0.220 nan 4.420 nan 0.000 0.210 397 P C 1.580 178.823 177.300 -0.095 0.000 1.185 397 P CA 1.825 64.867 63.100 -0.097 0.000 0.924 397 P CB -0.465 31.180 31.700 -0.091 0.000 0.786 398 R N -0.400 120.020 120.500 -0.133 0.000 2.139 398 R HA -0.086 4.253 4.340 -0.001 0.000 0.243 398 R C 2.328 178.604 176.300 -0.040 0.000 1.145 398 R CA 1.022 57.041 56.100 -0.134 0.000 0.976 398 R CB -1.649 28.485 30.300 -0.277 0.000 0.866 398 R HN 0.204 nan 8.270 nan 0.000 0.449 399 V N 1.474 121.353 119.914 -0.057 0.000 2.323 399 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 399 V C 2.216 178.347 176.094 0.061 0.000 1.041 399 V CA 1.588 63.919 62.300 0.052 0.000 1.025 399 V CB -0.369 31.443 31.823 -0.018 0.000 0.656 399 V HN 0.328 nan 8.190 nan 0.000 0.451 400 E N 0.228 120.419 120.200 -0.015 0.000 2.209 400 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 400 E C 1.810 178.419 176.600 0.014 0.000 0.993 400 E CA 0.851 57.240 56.400 -0.019 0.000 0.819 400 E CB -0.201 29.466 29.700 -0.055 0.000 0.745 400 E HN 0.554 nan 8.360 nan 0.000 0.477 401 K N 0.227 120.639 120.400 0.019 0.000 2.611 401 K HA 0.036 4.355 4.320 -0.001 0.000 0.193 401 K C 0.479 177.125 176.600 0.078 0.000 1.026 401 K CA 0.389 56.697 56.287 0.034 0.000 1.063 401 K CB 0.143 32.653 32.500 0.015 0.000 0.839 401 K HN 0.185 nan 8.250 nan 0.000 0.505 402 G N 1.963 110.828 108.800 0.108 0.000 2.470 402 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.286 402 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.286 402 G C -0.935 174.077 174.900 0.186 0.000 1.115 402 G CA -0.246 44.938 45.100 0.139 0.000 1.122 402 G HN 0.400 nan 8.290 nan 0.000 0.522 403 Y N 0.537 120.874 120.300 0.060 0.000 2.462 403 Y HA 0.716 5.266 4.550 -0.000 0.000 0.346 403 Y C -0.129 175.791 175.900 0.034 0.000 0.976 403 Y CA -1.182 56.945 58.100 0.044 0.000 1.044 403 Y CB 1.573 40.040 38.460 0.011 0.000 1.230 403 Y HN 0.268 nan 8.280 nan 0.000 0.455 404 K N 5.875 125.818 120.400 -0.763 0.000 2.426 404 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 404 K C -1.063 174.962 176.600 -0.959 0.000 0.941 404 K CA -0.983 54.914 56.287 -0.648 0.000 0.808 404 K CB 2.615 35.028 32.500 -0.145 0.000 1.265 404 K HN 0.683 nan 8.250 nan 0.000 0.432 405 M N 1.793 120.975 119.600 -0.696 0.000 2.250 405 M HA 0.026 4.506 4.480 -0.001 0.000 0.325 405 M C 0.050 176.326 176.300 -0.040 0.000 1.084 405 M CA 0.334 55.381 55.300 -0.421 0.000 1.161 405 M CB 0.292 32.423 32.600 -0.782 0.000 1.481 405 M HN 0.491 nan 8.290 nan 0.000 0.449 406 D N 1.256 121.681 120.400 0.042 0.000 2.361 406 D HA 0.224 4.863 4.640 -0.001 0.000 0.239 406 D C -0.257 175.994 176.300 -0.081 0.000 1.200 406 D CA 0.049 54.068 54.000 0.031 0.000 0.915 406 D CB 0.559 41.388 40.800 0.048 0.000 1.170 406 D HN 0.664 nan 8.370 nan 0.000 0.444 407 A N 2.127 124.551 122.820 -0.662 0.000 2.522 407 A HA 0.283 4.602 4.320 -0.001 0.000 0.256 407 A C -1.996 175.402 177.584 -0.310 0.000 1.086 407 A CA -0.880 50.590 52.037 -0.945 0.000 0.763 407 A CB -0.488 17.777 19.000 -1.226 0.000 1.024 407 A HN 0.269 nan 8.150 nan 0.000 0.502 408 P HA -0.032 nan 4.420 nan 0.000 0.268 408 P C -0.192 177.021 177.300 -0.146 0.000 1.189 408 P CA 0.123 63.056 63.100 -0.279 0.000 0.771 408 P CB 0.404 31.864 31.700 -0.401 0.000 0.822 409 D N 0.783 121.129 120.400 -0.090 0.000 2.423 409 D HA 0.187 4.827 4.640 -0.001 0.000 0.238 409 D C 1.264 177.570 176.300 0.010 0.000 1.142 409 D CA 1.274 55.251 54.000 -0.038 0.000 0.884 409 D CB -0.012 40.770 40.800 -0.030 0.000 1.199 409 D HN 0.611 nan 8.370 nan 0.000 0.438 410 G N 1.991 110.792 108.800 0.002 0.000 2.421 410 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.300 410 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.300 410 G C 0.401 175.337 174.900 0.060 0.000 0.974 410 G CA 0.431 45.549 45.100 0.030 0.000 1.062 410 G HN 0.607 nan 8.290 nan 0.000 0.514 411 C N 1.078 120.376 119.300 -0.004 0.000 2.307 411 C HA 0.649 5.108 4.460 -0.001 0.000 0.340 411 C C -1.474 173.476 174.990 -0.066 0.000 1.275 411 C CA -2.264 56.724 59.018 -0.050 0.000 1.811 411 C CB 0.415 28.060 27.740 -0.159 0.000 2.372 411 C HN 0.481 nan 8.230 nan 0.000 0.531 412 P HA 0.181 nan 4.420 nan 0.000 0.267 412 P C -2.011 175.261 177.300 -0.046 0.000 1.209 412 P CA -0.713 62.363 63.100 -0.039 0.000 0.763 412 P CB 0.316 32.008 31.700 -0.015 0.000 0.816 413 P HA -0.284 nan 4.420 nan 0.000 0.216 413 P C 1.311 178.617 177.300 0.011 0.000 1.154 413 P CA 1.988 65.111 63.100 0.038 0.000 0.865 413 P CB -0.237 31.482 31.700 0.032 0.000 0.789 414 A N -0.756 122.055 122.820 -0.015 0.000 1.917 414 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 414 A C 2.322 179.865 177.584 -0.069 0.000 1.182 414 A CA 2.272 54.292 52.037 -0.029 0.000 0.633 414 A CB -1.740 17.252 19.000 -0.014 0.000 0.819 414 A HN 0.089 nan 8.150 nan 0.000 0.448 415 V N -1.709 118.135 119.914 -0.117 0.000 2.379 415 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 415 V C 2.356 178.343 176.094 -0.179 0.000 1.044 415 V CA 1.808 63.978 62.300 -0.216 0.000 1.036 415 V CB -1.093 30.433 31.823 -0.496 0.000 0.664 415 V HN 0.689 nan 8.190 nan 0.000 0.453 416 Y N 1.601 121.748 120.300 -0.254 0.000 2.274 416 Y HA -0.206 4.344 4.550 -0.001 0.000 0.290 416 Y C 2.391 178.168 175.900 -0.205 0.000 1.145 416 Y CA 1.643 59.619 58.100 -0.207 0.000 1.203 416 Y CB -0.340 38.046 38.460 -0.122 0.000 0.984 416 Y HN 0.425 nan 8.280 nan 0.000 0.533 417 E N -0.838 119.184 120.200 -0.296 0.000 2.077 417 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 417 E C 2.302 178.701 176.600 -0.336 0.000 0.989 417 E CA 1.568 57.766 56.400 -0.337 0.000 0.800 417 E CB -0.311 29.278 29.700 -0.185 0.000 0.746 417 E HN 0.303 nan 8.360 nan 0.000 0.452 418 V N 1.489 121.248 119.914 -0.258 0.000 2.282 418 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 418 V C 2.343 178.190 176.094 -0.413 0.000 1.057 418 V CA 1.939 64.091 62.300 -0.245 0.000 1.032 418 V CB -0.458 31.278 31.823 -0.146 0.000 0.645 418 V HN 0.323 nan 8.190 nan 0.000 0.447 419 M N -0.732 118.547 119.600 -0.536 0.000 2.084 419 M HA -0.241 4.239 4.480 -0.001 0.000 0.259 419 M C 2.344 177.863 176.300 -1.302 0.000 1.072 419 M CA 2.090 56.789 55.300 -1.001 0.000 1.107 419 M CB -0.579 31.504 32.600 -0.862 0.000 1.299 419 M HN 0.214 nan 8.290 nan 0.000 0.413 420 K N -0.168 119.710 120.400 -0.870 0.000 2.113 420 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 420 K C 1.734 177.991 176.600 -0.573 0.000 1.047 420 K CA 1.465 57.429 56.287 -0.538 0.000 0.928 420 K CB -0.494 31.712 32.500 -0.489 0.000 0.716 420 K HN 0.265 nan 8.250 nan 0.000 0.446 421 N N 1.083 119.414 118.700 -0.615 0.000 2.069 421 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 421 N C 1.452 176.582 175.510 -0.633 0.000 1.031 421 N CA 1.325 53.979 53.050 -0.659 0.000 0.852 421 N CB -0.303 37.957 38.487 -0.379 0.000 1.018 421 N HN 0.208 nan 8.380 nan 0.000 0.423 422 C N -0.864 118.096 119.300 -0.567 0.000 2.491 422 C HA 0.072 4.531 4.460 -0.001 0.000 0.277 422 C C 0.974 175.803 174.990 -0.268 0.000 1.455 422 C CA -0.577 58.202 59.018 -0.399 0.000 1.758 422 C CB -1.524 25.956 27.740 -0.434 0.000 1.745 422 C HN 0.504 nan 8.230 nan 0.000 0.558 423 W N 0.604 121.661 121.300 -0.405 0.000 3.015 423 W HA 0.320 4.980 4.660 -0.000 0.000 0.429 423 W C 0.531 177.109 176.519 0.098 0.000 0.976 423 W CA -1.348 55.684 57.345 -0.521 0.000 2.086 423 W CB -1.537 27.472 29.460 -0.752 0.000 1.125 423 W HN 0.521 nan 8.180 nan 0.000 0.721 424 H N 0.348 119.614 119.070 0.326 0.000 2.815 424 H HA 0.024 4.580 4.556 -0.000 0.000 0.350 424 H C 1.609 177.138 175.328 0.335 0.000 1.080 424 H CA -0.100 56.103 56.048 0.258 0.000 1.433 424 H CB 1.734 31.575 29.762 0.132 0.000 1.432 424 H HN -0.127 nan 8.280 nan 0.000 0.592 425 L N 1.024 122.470 121.223 0.372 0.000 2.046 425 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 425 L C 0.928 177.884 176.870 0.142 0.000 1.077 425 L CA 0.911 55.887 54.840 0.227 0.000 0.747 425 L CB -0.171 41.972 42.059 0.141 0.000 0.896 425 L HN 0.636 nan 8.230 nan 0.000 0.432 426 D N 0.454 120.928 120.400 0.124 0.000 2.365 426 D HA 0.246 4.885 4.640 -0.001 0.000 0.237 426 D C 1.012 177.378 176.300 0.111 0.000 1.190 426 D CA 0.246 54.290 54.000 0.073 0.000 0.867 426 D CB 1.664 42.476 40.800 0.021 0.000 1.050 426 D HN 0.118 nan 8.370 nan 0.000 0.491 427 A N 3.966 126.839 122.820 0.089 0.000 2.032 427 A HA -0.129 4.191 4.320 -0.001 0.000 0.221 427 A C 2.025 179.655 177.584 0.076 0.000 1.165 427 A CA 1.933 54.029 52.037 0.099 0.000 0.645 427 A CB -0.459 18.574 19.000 0.054 0.000 0.807 427 A HN 0.651 nan 8.150 nan 0.000 0.453 428 A N -1.302 121.547 122.820 0.049 0.000 2.067 428 A HA 0.183 4.503 4.320 -0.001 0.000 0.217 428 A C 1.982 179.587 177.584 0.035 0.000 1.156 428 A CA 1.262 53.316 52.037 0.029 0.000 0.683 428 A CB -0.329 18.678 19.000 0.011 0.000 0.808 428 A HN 0.516 nan 8.150 nan 0.000 0.455 429 M N -0.413 119.221 119.600 0.055 0.000 2.495 429 M HA 0.127 4.607 4.480 -0.001 0.000 0.237 429 M C 0.156 176.593 176.300 0.229 0.000 1.131 429 M CA 0.106 55.443 55.300 0.061 0.000 1.032 429 M CB 0.285 32.842 32.600 -0.072 0.000 1.513 429 M HN 0.177 nan 8.290 nan 0.000 0.488 430 R N 1.677 122.303 120.500 0.210 0.000 2.490 430 R HA 0.282 4.621 4.340 -0.001 0.000 0.278 430 R C -2.229 174.086 176.300 0.025 0.000 1.069 430 R CA -1.660 54.526 56.100 0.142 0.000 1.080 430 R CB -0.250 30.118 30.300 0.114 0.000 1.030 430 R HN -0.036 nan 8.270 nan 0.000 0.491 431 P HA -0.039 nan 4.420 nan 0.000 0.274 431 P C -0.572 176.631 177.300 -0.163 0.000 1.264 431 P CA -0.254 62.795 63.100 -0.086 0.000 0.795 431 P CB 0.544 32.181 31.700 -0.106 0.000 1.064 432 S N -1.754 113.849 115.700 -0.162 0.000 2.664 432 S HA 0.395 4.865 4.470 -0.001 0.000 0.304 432 S C 0.759 175.214 174.600 -0.242 0.000 1.099 432 S CA -0.663 57.401 58.200 -0.226 0.000 1.003 432 S CB 0.446 63.592 63.200 -0.091 0.000 1.092 432 S HN 0.269 nan 8.310 nan 0.000 0.525 433 F N 0.204 120.097 119.950 -0.096 0.000 2.664 433 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 433 F C 1.579 177.318 175.800 -0.101 0.000 1.164 433 F CA 0.332 58.234 58.000 -0.162 0.000 1.472 433 F CB -0.226 38.667 39.000 -0.179 0.000 1.108 433 F HN 0.502 nan 8.300 nan 0.000 0.596 434 L N -0.770 120.489 121.223 0.061 0.000 2.262 434 L HA -0.062 4.277 4.340 -0.001 0.000 0.197 434 L C 2.333 179.211 176.870 0.014 0.000 1.073 434 L CA 0.810 55.676 54.840 0.043 0.000 0.800 434 L CB -0.292 41.790 42.059 0.038 0.000 0.987 434 L HN -0.039 nan 8.230 nan 0.000 0.470 435 Q N -0.058 119.734 119.800 -0.015 0.000 2.181 435 Q HA -0.220 4.120 4.340 -0.001 0.000 0.205 435 Q C 2.194 178.180 176.000 -0.023 0.000 0.980 435 Q CA 1.596 57.384 55.803 -0.026 0.000 0.862 435 Q CB -0.095 28.618 28.738 -0.042 0.000 0.905 435 Q HN 0.535 nan 8.270 nan 0.000 0.429 436 L N -0.056 121.150 121.223 -0.029 0.000 1.976 436 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 436 L C 2.647 179.538 176.870 0.035 0.000 1.071 436 L CA 1.371 56.207 54.840 -0.006 0.000 0.746 436 L CB -0.424 41.617 42.059 -0.030 0.000 0.890 436 L HN 0.167 nan 8.230 nan 0.000 0.432 437 R N -0.026 120.498 120.500 0.041 0.000 2.127 437 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 437 R C 2.157 178.488 176.300 0.052 0.000 1.134 437 R CA 1.300 57.433 56.100 0.055 0.000 0.975 437 R CB -0.025 30.307 30.300 0.054 0.000 0.865 437 R HN 0.383 nan 8.270 nan 0.000 0.447 438 E N 0.611 120.833 120.200 0.036 0.000 2.051 438 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 438 E C 2.044 178.673 176.600 0.048 0.000 0.991 438 E CA 1.470 57.889 56.400 0.032 0.000 0.799 438 E CB -0.207 29.493 29.700 0.000 0.000 0.748 438 E HN 0.577 nan 8.360 nan 0.000 0.449 439 Q N 0.326 120.145 119.800 0.031 0.000 2.119 439 Q HA -0.039 4.301 4.340 -0.001 0.000 0.201 439 Q C 2.471 178.523 176.000 0.085 0.000 0.972 439 Q CA 0.758 56.590 55.803 0.050 0.000 0.847 439 Q CB -0.045 28.697 28.738 0.007 0.000 0.903 439 Q HN 0.248 nan 8.270 nan 0.000 0.433 440 L N 0.149 121.413 121.223 0.069 0.000 2.056 440 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 440 L C 2.305 179.205 176.870 0.050 0.000 1.078 440 L CA 1.052 55.927 54.840 0.059 0.000 0.749 440 L CB -0.279 41.827 42.059 0.078 0.000 0.901 440 L HN 0.217 nan 8.230 nan 0.000 0.433 441 E N -0.403 119.841 120.200 0.073 0.000 2.047 441 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 441 E C 1.997 178.678 176.600 0.136 0.000 0.987 441 E CA 1.231 57.679 56.400 0.080 0.000 0.799 441 E CB -0.102 29.649 29.700 0.085 0.000 0.752 441 E HN 0.355 nan 8.360 nan 0.000 0.449 442 H N 0.413 119.515 119.070 0.055 0.000 2.255 442 H HA -0.192 4.364 4.556 -0.001 0.000 0.290 442 H C 1.987 177.365 175.328 0.083 0.000 1.087 442 H CA 2.571 58.649 56.048 0.050 0.000 1.213 442 H CB -0.632 29.081 29.762 -0.081 0.000 1.349 442 H HN 0.203 nan 8.280 nan 0.000 0.487 443 I N 0.138 120.692 120.570 -0.025 0.000 2.087 443 I HA -0.393 3.777 4.170 -0.001 0.000 0.240 443 I C 2.708 178.828 176.117 0.006 0.000 1.054 443 I CA 2.130 63.402 61.300 -0.046 0.000 1.311 443 I CB -0.501 37.496 38.000 -0.004 0.000 1.024 443 I HN 0.361 nan 8.210 nan 0.000 0.402 444 K N 0.551 120.923 120.400 -0.047 0.000 1.977 444 K HA -0.237 4.083 4.320 -0.001 0.000 0.218 444 K C 2.074 178.690 176.600 0.026 0.000 1.051 444 K CA 2.683 58.890 56.287 -0.133 0.000 0.953 444 K CB -0.377 32.046 32.500 -0.128 0.000 0.727 444 K HN 0.195 nan 8.250 nan 0.000 0.445 445 T N 0.606 115.193 114.554 0.055 0.000 2.684 445 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 445 T C 1.055 175.753 174.700 -0.003 0.000 1.036 445 T CA 1.384 63.509 62.100 0.041 0.000 1.148 445 T CB -0.421 68.486 68.868 0.065 0.000 0.863 445 T HN 0.392 nan 8.240 nan 0.000 0.436 446 H N 1.578 120.602 119.070 -0.077 0.000 2.682 446 H HA 0.146 4.702 4.556 -0.000 0.000 0.293 446 H C 0.083 175.387 175.328 -0.041 0.000 1.080 446 H CA -0.028 55.958 56.048 -0.104 0.000 1.189 446 H CB -0.532 29.067 29.762 -0.270 0.000 1.311 446 H HN 0.542 nan 8.280 nan 0.000 0.599 447 E N 1.084 121.361 120.200 0.128 0.000 2.024 447 E HA -0.218 4.132 4.350 -0.001 0.000 0.171 447 E C 0.191 176.873 176.600 0.136 0.000 1.417 447 E CA -0.133 56.373 56.400 0.177 0.000 0.650 447 E CB -0.823 28.907 29.700 0.049 0.000 1.044 447 E HN 0.588 nan 8.360 nan 0.000 0.308 448 L N 0.741 122.093 121.223 0.216 0.000 2.700 448 L HA 0.064 4.403 4.340 -0.001 0.000 0.234 448 L C 1.730 178.694 176.870 0.156 0.000 1.156 448 L CA -0.181 54.725 54.840 0.109 0.000 0.946 448 L CB -0.084 41.992 42.059 0.028 0.000 1.216 448 L HN 0.436 nan 8.230 nan 0.000 0.493 449 H N -2.239 116.834 119.070 0.005 0.000 3.017 449 H HA 0.319 4.875 4.556 -0.001 0.000 0.255 449 H C 0.708 176.055 175.328 0.031 0.000 0.990 449 H CA -0.325 55.739 56.048 0.027 0.000 1.205 449 H CB 0.253 30.045 29.762 0.051 0.000 1.460 449 H HN 0.166 nan 8.280 nan 0.000 0.478 450 L N 0.000 120.896 121.223 -0.546 0.000 2.949 450 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 450 L CA 0.000 54.599 54.840 -0.401 0.000 0.813 450 L CB 0.000 41.762 42.059 -0.494 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502