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 3dk6_1_B DATA FIRST_RESID 234 DATA SEQUENCE KWEMERTDIT MKHKXXXXXX XEVYEGVWKK YSLTVAVKTL XXXXXEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ DATA SEQUENCE EVSAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG DATA SEQUENCE LSRLMTGDTX TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DPSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR DATA SEQUENCE PSFAEIHQAF ETMFQESSIS DE 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 234 K HA 0.000 nan 4.320 nan 0.000 0.191 234 K C 0.000 176.516 176.600 -0.141 0.000 0.988 234 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 234 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 235 W N 2.939 124.267 121.300 0.045 0.000 3.197 235 W HA 0.369 5.029 4.660 0.000 0.000 0.274 235 W C 0.442 176.986 176.519 0.042 0.000 1.297 235 W CA -0.123 57.248 57.345 0.044 0.000 1.662 235 W CB 0.995 30.475 29.460 0.034 0.000 1.106 235 W HN 0.198 nan 8.180 nan 0.000 0.663 236 E N 1.195 121.523 120.200 0.213 0.000 2.384 236 E HA 0.171 4.521 4.350 0.000 0.000 0.266 236 E C 0.160 176.821 176.600 0.101 0.000 1.012 236 E CA 0.662 57.149 56.400 0.145 0.000 0.901 236 E CB 0.644 30.411 29.700 0.112 0.000 0.967 236 E HN 0.089 nan 8.360 nan 0.000 0.435 237 M N 1.222 120.865 119.600 0.071 0.000 2.658 237 M HA 0.316 4.796 4.480 0.000 0.000 0.295 237 M C 0.247 176.545 176.300 -0.003 0.000 1.248 237 M CA -0.856 54.466 55.300 0.037 0.000 0.843 237 M CB 1.751 34.342 32.600 -0.015 0.000 1.749 237 M HN 0.420 nan 8.290 nan 0.000 0.464 238 E N 0.141 120.337 120.200 -0.006 0.000 2.313 238 E HA 0.565 4.915 4.350 0.000 0.000 0.272 238 E C 0.779 177.323 176.600 -0.093 0.000 1.038 238 E CA 0.181 56.556 56.400 -0.042 0.000 0.863 238 E CB 0.545 30.239 29.700 -0.010 0.000 1.060 238 E HN 0.824 nan 8.360 nan 0.000 0.402 239 R N 0.539 120.941 120.500 -0.163 0.000 2.115 239 R HA 0.028 4.369 4.340 0.000 0.000 0.230 239 R C 2.610 178.839 176.300 -0.118 0.000 1.111 239 R CA 2.489 58.435 56.100 -0.255 0.000 0.976 239 R CB -1.523 28.543 30.300 -0.389 0.000 0.870 239 R HN 1.089 nan 8.270 nan 0.000 0.445 240 T N 0.124 114.638 114.554 -0.066 0.000 3.072 240 T HA 0.030 4.380 4.350 0.000 0.000 0.266 240 T C 1.581 176.295 174.700 0.024 0.000 1.127 240 T CA 1.181 63.271 62.100 -0.017 0.000 1.107 240 T CB -0.187 68.674 68.868 -0.011 0.000 0.910 240 T HN 0.446 nan 8.240 nan 0.000 0.513 241 D N 0.314 120.730 120.400 0.027 0.000 2.224 241 D HA 0.041 4.681 4.640 0.000 0.000 0.205 241 D C 0.405 176.750 176.300 0.076 0.000 0.965 241 D CA 0.576 54.631 54.000 0.092 0.000 0.852 241 D CB 0.258 41.114 40.800 0.094 0.000 0.947 241 D HN 0.397 nan 8.370 nan 0.000 0.494 242 I N 1.101 121.675 120.570 0.006 0.000 2.339 242 I HA 0.315 4.485 4.170 0.000 0.000 0.290 242 I C 0.756 176.911 176.117 0.063 0.000 0.994 242 I CA -0.484 60.827 61.300 0.018 0.000 1.191 242 I CB 0.430 38.426 38.000 -0.008 0.000 1.343 242 I HN -0.167 nan 8.210 nan 0.000 0.458 243 T N 6.843 121.434 114.554 0.061 0.000 2.728 243 T HA 0.491 4.841 4.350 0.000 0.000 0.296 243 T C 0.406 175.120 174.700 0.024 0.000 0.940 243 T CA -0.695 61.432 62.100 0.045 0.000 1.013 243 T CB 0.316 69.207 68.868 0.040 0.000 0.912 243 T HN 0.294 nan 8.240 nan 0.000 0.484 244 M N 3.544 123.158 119.600 0.024 0.000 2.194 244 M HA 0.339 4.819 4.480 0.000 0.000 0.347 244 M C 0.896 177.186 176.300 -0.016 0.000 1.439 244 M CA -0.464 54.834 55.300 -0.004 0.000 1.131 244 M CB -0.099 32.502 32.600 0.002 0.000 1.733 244 M HN 0.890 nan 8.290 nan 0.000 0.467 245 K N 2.099 122.477 120.400 -0.036 0.000 3.336 245 K HA 0.523 4.843 4.320 0.000 0.000 0.260 245 K C 0.732 177.313 176.600 -0.032 0.000 1.053 245 K CA 0.657 56.921 56.287 -0.038 0.000 1.662 245 K CB -0.976 31.487 32.500 -0.061 0.000 2.392 245 K HN 0.866 nan 8.250 nan 0.000 0.748 246 H N 0.212 119.262 119.070 -0.033 0.000 2.707 246 H HA 0.482 5.038 4.556 0.000 0.000 0.359 246 H C 0.675 175.996 175.328 -0.011 0.000 1.113 246 H CA 0.284 56.323 56.048 -0.015 0.000 1.422 246 H CB 0.398 30.157 29.762 -0.005 0.000 1.443 246 H HN 0.681 nan 8.280 nan 0.000 0.591 256 V N -0.021 119.855 119.914 -0.064 0.000 2.435 256 V HA 0.883 5.003 4.120 0.000 0.000 0.290 256 V C -0.224 175.832 176.094 -0.064 0.000 1.030 256 V CA -0.659 61.589 62.300 -0.088 0.000 0.881 256 V CB 1.324 33.091 31.823 -0.094 0.000 0.983 256 V HN 0.450 nan 8.190 nan 0.000 0.445 257 Y N 2.067 122.316 120.300 -0.085 0.000 2.477 257 Y HA 0.528 5.078 4.550 0.000 0.000 0.347 257 Y C 0.129 176.005 175.900 -0.039 0.000 0.981 257 Y CA -1.720 56.344 58.100 -0.061 0.000 1.033 257 Y CB 2.053 40.455 38.460 -0.097 0.000 1.245 257 Y HN 0.977 nan 8.280 nan 0.000 0.455 258 E N 1.308 121.502 120.200 -0.009 0.000 2.324 258 E HA 0.484 4.834 4.350 0.000 0.000 0.271 258 E C 0.128 176.666 176.600 -0.103 0.000 1.028 258 E CA 0.070 56.440 56.400 -0.050 0.000 0.890 258 E CB 0.617 30.264 29.700 -0.088 0.000 1.004 258 E HN 0.971 nan 8.360 nan 0.000 0.431 259 G N 2.007 110.736 108.800 -0.118 0.000 2.630 259 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 259 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 259 G C -1.321 173.536 174.900 -0.071 0.000 1.285 259 G CA -0.536 44.517 45.100 -0.080 0.000 0.958 259 G HN 0.423 nan 8.290 nan 0.000 0.479 260 V N 0.719 120.629 119.914 -0.006 0.000 2.483 260 V HA 0.325 4.445 4.120 0.000 0.000 0.297 260 V C -0.934 175.261 176.094 0.168 0.000 1.027 260 V CA -0.946 61.387 62.300 0.055 0.000 0.855 260 V CB 1.775 33.614 31.823 0.027 0.000 0.995 260 V HN 0.721 nan 8.190 nan 0.000 0.424 261 W N 4.930 126.253 121.300 0.039 0.000 2.446 261 W HA 0.355 5.015 4.660 0.000 0.000 0.316 261 W C 0.927 177.494 176.519 0.080 0.000 1.376 261 W CA -0.251 57.146 57.345 0.088 0.000 1.300 261 W CB 0.684 30.225 29.460 0.136 0.000 1.351 261 W HN 0.820 nan 8.180 nan 0.000 0.530 262 K N 4.525 125.204 120.400 0.466 0.000 2.057 262 K HA -0.151 4.169 4.320 0.000 0.000 0.206 262 K C 2.189 178.857 176.600 0.114 0.000 1.050 262 K CA 2.136 58.559 56.287 0.225 0.000 0.935 262 K CB -0.854 31.747 32.500 0.169 0.000 0.715 262 K HN 0.484 nan 8.250 nan 0.000 0.439 263 K N -0.436 120.035 120.400 0.117 0.000 2.217 263 K HA 0.020 4.340 4.320 0.000 0.000 0.202 263 K C 1.854 178.115 176.600 -0.564 0.000 1.051 263 K CA 1.542 57.692 56.287 -0.228 0.000 0.952 263 K CB -0.543 31.822 32.500 -0.224 0.000 0.736 263 K HN 0.729 nan 8.250 nan 0.000 0.453 264 Y N -0.839 119.208 120.300 -0.422 0.000 2.500 264 Y HA 0.201 4.752 4.550 0.000 0.000 0.246 264 Y C 1.499 177.294 175.900 -0.175 0.000 1.146 264 Y CA 0.151 58.008 58.100 -0.405 0.000 1.230 264 Y CB 0.869 38.880 38.460 -0.749 0.000 1.214 264 Y HN 0.207 nan 8.280 nan 0.000 0.526 265 S N -0.891 114.833 115.700 0.041 0.000 2.675 265 S HA -0.280 4.190 4.470 0.000 0.000 0.258 265 S C 0.529 175.182 174.600 0.089 0.000 1.282 265 S CA 0.922 59.157 58.200 0.058 0.000 1.471 265 S CB -2.171 61.038 63.200 0.016 0.000 1.848 265 S HN 0.381 nan 8.310 nan 0.000 0.655 266 L N 2.053 123.353 121.223 0.129 0.000 2.426 266 L HA 0.659 4.999 4.340 0.000 0.000 0.271 266 L C 0.871 177.830 176.870 0.148 0.000 1.169 266 L CA 0.489 55.406 54.840 0.130 0.000 0.836 266 L CB -0.479 41.660 42.059 0.133 0.000 1.112 266 L HN 0.305 nan 8.230 nan 0.000 0.465 267 T N 2.965 117.553 114.554 0.058 0.000 2.851 267 T HA 0.551 4.901 4.350 0.000 0.000 0.298 267 T C 0.354 175.071 174.700 0.030 0.000 0.977 267 T CA 0.450 62.511 62.100 -0.065 0.000 1.126 267 T CB 0.756 69.444 68.868 -0.301 0.000 0.916 267 T HN 1.539 nan 8.240 nan 0.000 0.529 268 V N -0.380 119.536 119.914 0.003 0.000 3.074 268 V HA 1.008 5.128 4.120 0.000 0.000 0.314 268 V C -0.453 175.698 176.094 0.094 0.000 1.117 268 V CA -1.662 60.701 62.300 0.106 0.000 1.014 268 V CB 1.681 33.556 31.823 0.088 0.000 1.057 268 V HN 1.014 nan 8.190 nan 0.000 0.438 269 A N 1.512 124.430 122.820 0.163 0.000 2.330 269 A HA 0.870 5.190 4.320 0.000 0.000 0.327 269 A C -0.722 176.841 177.584 -0.035 0.000 1.155 269 A CA -0.668 51.439 52.037 0.117 0.000 0.803 269 A CB 1.481 20.579 19.000 0.163 0.000 1.208 269 A HN 1.362 nan 8.150 nan 0.000 0.477 270 V N 1.799 121.653 119.914 -0.101 0.000 2.444 270 V HA 0.426 4.546 4.120 0.000 0.000 0.294 270 V C 0.087 176.053 176.094 -0.214 0.000 1.022 270 V CA -0.843 61.343 62.300 -0.190 0.000 0.850 270 V CB 1.497 33.137 31.823 -0.306 0.000 0.992 270 V HN 0.776 nan 8.190 nan 0.000 0.426 271 K N 3.314 123.608 120.400 -0.178 0.000 2.234 271 K HA 0.641 4.961 4.320 0.000 0.000 0.277 271 K C 0.112 176.720 176.600 0.013 0.000 1.038 271 K CA -0.214 56.014 56.287 -0.097 0.000 0.888 271 K CB 1.191 33.622 32.500 -0.115 0.000 1.091 271 K HN 1.062 nan 8.250 nan 0.000 0.467 272 T N 1.594 116.104 114.554 -0.073 0.000 2.952 272 T HA 0.761 5.111 4.350 0.000 0.000 0.286 272 T C -0.335 174.270 174.700 -0.158 0.000 1.024 272 T CA -0.872 61.150 62.100 -0.131 0.000 1.029 272 T CB 1.464 70.204 68.868 -0.212 0.000 1.094 272 T HN 0.455 nan 8.240 nan 0.000 0.515 280 V N 0.807 120.704 119.914 -0.028 0.000 2.323 280 V HA -0.023 4.097 4.120 0.000 0.000 0.244 280 V C 3.036 179.082 176.094 -0.079 0.000 1.041 280 V CA 2.817 65.052 62.300 -0.108 0.000 1.025 280 V CB -0.209 31.532 31.823 -0.136 0.000 0.656 280 V HN 0.792 nan 8.190 nan 0.000 0.451 281 E N 0.349 120.522 120.200 -0.045 0.000 2.110 281 E HA -0.262 4.088 4.350 0.000 0.000 0.193 281 E C 2.154 178.745 176.600 -0.015 0.000 0.988 281 E CA 1.965 58.345 56.400 -0.034 0.000 0.804 281 E CB -0.945 28.741 29.700 -0.023 0.000 0.745 281 E HN 0.811 nan 8.360 nan 0.000 0.458 282 E N -0.528 119.677 120.200 0.008 0.000 2.072 282 E HA -0.004 4.347 4.350 0.000 0.000 0.191 282 E C 1.877 178.489 176.600 0.019 0.000 0.985 282 E CA 1.119 57.526 56.400 0.011 0.000 0.801 282 E CB -0.831 28.882 29.700 0.023 0.000 0.750 282 E HN 0.679 nan 8.360 nan 0.000 0.452 283 F N 0.568 120.459 119.950 -0.098 0.000 2.134 283 F HA -0.012 4.515 4.527 0.000 0.000 0.299 283 F C 2.212 177.938 175.800 -0.125 0.000 1.097 283 F CA 1.571 59.507 58.000 -0.106 0.000 1.264 283 F CB -0.018 38.905 39.000 -0.128 0.000 1.001 283 F HN 0.147 nan 8.300 nan 0.000 0.479 284 L N 0.005 121.232 121.223 0.007 0.000 2.141 284 L HA -0.191 4.149 4.340 0.000 0.000 0.209 284 L C 2.474 179.281 176.870 -0.106 0.000 1.094 284 L CA 1.355 56.153 54.840 -0.069 0.000 0.763 284 L CB -0.644 41.372 42.059 -0.072 0.000 0.908 284 L HN 0.067 nan 8.230 nan 0.000 0.437 285 K N 0.409 120.757 120.400 -0.087 0.000 2.057 285 K HA -0.182 4.138 4.320 0.000 0.000 0.206 285 K C 1.929 178.461 176.600 -0.114 0.000 1.050 285 K CA 1.354 57.595 56.287 -0.077 0.000 0.935 285 K CB 0.102 32.574 32.500 -0.048 0.000 0.715 285 K HN 0.329 nan 8.250 nan 0.000 0.439 286 E N -0.081 120.018 120.200 -0.169 0.000 2.072 286 E HA -0.169 4.181 4.350 0.000 0.000 0.191 286 E C 1.920 178.365 176.600 -0.258 0.000 0.985 286 E CA 1.033 57.307 56.400 -0.210 0.000 0.801 286 E CB -0.078 29.468 29.700 -0.257 0.000 0.750 286 E HN 0.383 nan 8.360 nan 0.000 0.452 287 A N 1.377 124.002 122.820 -0.326 0.000 1.930 287 A HA -0.066 4.254 4.320 0.000 0.000 0.217 287 A C 2.356 179.781 177.584 -0.265 0.000 1.175 287 A CA 1.524 53.375 52.037 -0.311 0.000 0.627 287 A CB -0.501 18.323 19.000 -0.293 0.000 0.815 287 A HN 0.285 nan 8.150 nan 0.000 0.443 288 A N -0.605 122.099 122.820 -0.193 0.000 1.930 288 A HA 0.064 4.384 4.320 0.000 0.000 0.217 288 A C 2.187 179.683 177.584 -0.146 0.000 1.175 288 A CA 1.584 53.531 52.037 -0.151 0.000 0.627 288 A CB -0.755 18.198 19.000 -0.078 0.000 0.815 288 A HN 0.340 nan 8.150 nan 0.000 0.443 289 V N 0.024 119.856 119.914 -0.136 0.000 2.343 289 V HA -0.299 3.821 4.120 0.000 0.000 0.247 289 V C 2.589 178.530 176.094 -0.255 0.000 1.051 289 V CA 2.198 64.413 62.300 -0.142 0.000 1.036 289 V CB -0.678 31.059 31.823 -0.144 0.000 0.654 289 V HN 0.579 nan 8.190 nan 0.000 0.451 290 M N -0.780 118.652 119.600 -0.281 0.000 2.374 290 M HA -0.156 4.324 4.480 0.000 0.000 0.264 290 M C 2.078 178.124 176.300 -0.423 0.000 1.067 290 M CA 1.479 56.593 55.300 -0.309 0.000 1.103 290 M CB -0.425 32.018 32.600 -0.261 0.000 1.402 290 M HN 0.261 nan 8.290 nan 0.000 0.444 291 K N 0.316 120.400 120.400 -0.526 0.000 2.283 291 K HA -0.109 4.211 4.320 0.000 0.000 0.202 291 K C 1.278 177.734 176.600 -0.239 0.000 1.048 291 K CA 0.901 56.750 56.287 -0.730 0.000 0.948 291 K CB 0.048 32.119 32.500 -0.715 0.000 0.742 291 K HN 0.459 nan 8.250 nan 0.000 0.458 292 E N 0.111 120.227 120.200 -0.139 0.000 2.452 292 E HA 0.057 4.407 4.350 0.000 0.000 0.197 292 E C -0.119 176.498 176.600 0.028 0.000 1.022 292 E CA -0.034 56.369 56.400 0.006 0.000 0.890 292 E CB 0.530 30.269 29.700 0.065 0.000 0.918 292 E HN 0.078 nan 8.360 nan 0.000 0.496 293 I N 2.123 122.655 120.570 -0.064 0.000 2.325 293 I HA 0.201 4.371 4.170 0.000 0.000 0.291 293 I C 0.340 176.467 176.117 0.016 0.000 1.019 293 I CA -0.065 61.232 61.300 -0.005 0.000 1.302 293 I CB 0.676 38.589 38.000 -0.145 0.000 1.401 293 I HN -0.141 nan 8.210 nan 0.000 0.485 294 K N 6.226 126.653 120.400 0.045 0.000 2.664 294 K HA 0.477 4.797 4.320 0.000 0.000 0.234 294 K C -1.215 175.206 176.600 -0.298 0.000 0.980 294 K CA -0.634 55.623 56.287 -0.050 0.000 0.996 294 K CB 1.063 33.597 32.500 0.057 0.000 1.190 294 K HN 0.795 nan 8.250 nan 0.000 0.479 295 H N 2.695 121.494 119.070 -0.452 0.000 3.029 295 H HA 0.328 4.884 4.556 0.000 0.000 0.358 295 H C -2.494 172.654 175.328 -0.301 0.000 1.129 295 H CA -1.508 54.211 56.048 -0.548 0.000 1.230 295 H CB 2.864 32.056 29.762 -0.949 0.000 1.827 295 H HN 0.248 nan 8.280 nan 0.000 0.530 296 P HA -0.072 nan 4.420 nan 0.000 0.218 296 P C 0.053 177.278 177.300 -0.126 0.000 1.146 296 P CA 1.398 64.323 63.100 -0.292 0.000 0.813 296 P CB 0.306 31.795 31.700 -0.352 0.000 0.778 297 N N -1.605 117.129 118.700 0.058 0.000 2.238 297 N HA 0.211 4.951 4.740 0.000 0.000 0.222 297 N C -0.356 175.137 175.510 -0.028 0.000 1.133 297 N CA -0.092 52.979 53.050 0.035 0.000 0.854 297 N CB 0.170 38.678 38.487 0.033 0.000 1.041 297 N HN 0.080 nan 8.380 nan 0.000 0.510 298 L N 0.771 121.973 121.223 -0.036 0.000 2.365 298 L HA 0.466 4.806 4.340 0.000 0.000 0.273 298 L C -0.234 176.574 176.870 -0.103 0.000 1.000 298 L CA -1.214 53.553 54.840 -0.121 0.000 0.819 298 L CB 2.280 44.242 42.059 -0.161 0.000 1.284 298 L HN -0.154 nan 8.230 nan 0.000 0.418 299 V N 2.445 122.285 119.914 -0.122 0.000 2.509 299 V HA -0.086 4.034 4.120 0.000 0.000 0.297 299 V C 0.356 176.448 176.094 -0.003 0.000 1.014 299 V CA 0.149 62.426 62.300 -0.038 0.000 1.127 299 V CB 0.589 32.422 31.823 0.017 0.000 0.925 299 V HN 0.713 nan 8.190 nan 0.000 0.480 300 Q N 4.266 124.082 119.800 0.028 0.000 2.286 300 Q HA 0.388 4.728 4.340 0.000 0.000 0.257 300 Q C -0.755 175.291 176.000 0.076 0.000 0.941 300 Q CA -0.320 55.507 55.803 0.040 0.000 0.912 300 Q CB 1.335 30.106 28.738 0.055 0.000 1.192 300 Q HN 0.663 nan 8.270 nan 0.000 0.410 301 L N 4.788 126.034 121.223 0.038 0.000 2.416 301 L HA 0.187 4.527 4.340 0.000 0.000 0.272 301 L C -0.315 176.692 176.870 0.228 0.000 1.161 301 L CA 0.688 55.546 54.840 0.030 0.000 0.845 301 L CB 0.479 42.407 42.059 -0.219 0.000 1.119 301 L HN 0.982 nan 8.230 nan 0.000 0.464 302 L N 3.867 125.225 121.223 0.225 0.000 2.577 302 L HA 0.541 4.881 4.340 0.000 0.000 0.225 302 L C 0.816 177.872 176.870 0.310 0.000 1.053 302 L CA 0.338 55.357 54.840 0.297 0.000 0.866 302 L CB 0.212 42.400 42.059 0.215 0.000 1.132 302 L HN 0.806 nan 8.230 nan 0.000 0.486 303 G N -0.187 108.742 108.800 0.216 0.000 2.466 303 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 303 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 303 G C -1.881 173.097 174.900 0.130 0.000 1.460 303 G CA -0.098 45.129 45.100 0.211 0.000 0.791 303 G HN -0.147 nan 8.290 nan 0.000 0.505 304 V N -3.635 116.375 119.914 0.159 0.000 3.007 304 V HA 0.768 4.888 4.120 0.000 0.000 0.311 304 V C -0.480 175.709 176.094 0.158 0.000 1.120 304 V CA -1.122 61.270 62.300 0.153 0.000 0.980 304 V CB 1.518 33.418 31.823 0.128 0.000 1.033 304 V HN 1.172 nan 8.190 nan 0.000 0.429 305 C N 2.466 121.887 119.300 0.203 0.000 2.492 305 C HA 0.660 5.120 4.460 0.000 0.000 0.284 305 C C 0.819 175.964 174.990 0.259 0.000 1.082 305 C CA 0.146 59.244 59.018 0.133 0.000 1.555 305 C CB -0.496 27.218 27.740 -0.043 0.000 1.798 305 C HN 1.043 nan 8.230 nan 0.000 0.413 306 T N -1.913 112.807 114.554 0.278 0.000 3.378 306 T HA 0.608 4.958 4.350 0.000 0.000 0.359 306 T C 0.475 175.375 174.700 0.333 0.000 1.815 306 T CA -0.009 62.350 62.100 0.432 0.000 1.509 306 T CB 0.535 69.565 68.868 0.271 0.000 1.049 306 T HN 0.708 nan 8.240 nan 0.000 0.705 307 R N 0.032 120.697 120.500 0.275 0.000 3.350 307 R HA 0.809 5.149 4.340 0.000 0.000 0.148 307 R C 0.552 176.891 176.300 0.065 0.000 0.732 307 R CA 0.753 56.947 56.100 0.157 0.000 1.152 307 R CB -0.421 29.917 30.300 0.063 0.000 1.613 307 R HN 0.835 nan 8.270 nan 0.000 0.529 308 E N 1.623 121.737 120.200 -0.143 0.000 2.272 308 E HA 0.672 5.022 4.350 0.000 0.000 0.269 308 E C -2.999 173.203 176.600 -0.664 0.000 0.877 308 E CA -2.086 54.133 56.400 -0.301 0.000 0.755 308 E CB 1.786 31.373 29.700 -0.187 0.000 1.192 308 E HN 0.325 nan 8.360 nan 0.000 0.422 309 P HA 0.273 nan 4.420 nan 0.000 0.266 309 P C -2.249 174.795 177.300 -0.427 0.000 1.195 309 P CA -0.610 62.006 63.100 -0.807 0.000 0.768 309 P CB 0.004 31.435 31.700 -0.448 0.000 0.838 310 P HA 0.284 nan 4.420 nan 0.000 0.277 310 P C -0.957 176.151 177.300 -0.321 0.000 1.240 310 P CA -0.265 62.670 63.100 -0.274 0.000 0.798 310 P CB 0.406 32.113 31.700 0.013 0.000 0.979 311 F N 0.724 120.646 119.950 -0.046 0.000 2.404 311 F HA 0.353 4.880 4.527 0.000 0.000 0.345 311 F C 0.421 176.356 175.800 0.225 0.000 1.110 311 F CA -0.111 57.884 58.000 -0.009 0.000 1.130 311 F CB 0.596 39.456 39.000 -0.234 0.000 1.129 311 F HN 0.225 nan 8.300 nan 0.000 0.500 312 Y N 2.336 122.772 120.300 0.228 0.000 2.387 312 Y HA 0.741 5.291 4.550 0.000 0.000 0.336 312 Y C 0.304 176.366 175.900 0.271 0.000 1.067 312 Y CA -1.202 57.012 58.100 0.190 0.000 1.114 312 Y CB 1.770 40.263 38.460 0.055 0.000 1.208 312 Y HN 0.443 nan 8.280 nan 0.000 0.458 313 I N 4.158 124.899 120.570 0.284 0.000 2.448 313 I HA 0.494 4.664 4.170 0.000 0.000 0.281 313 I C -1.151 174.955 176.117 -0.018 0.000 1.027 313 I CA -0.913 60.436 61.300 0.082 0.000 1.111 313 I CB 0.444 38.392 38.000 -0.087 0.000 1.236 313 I HN 0.550 nan 8.210 nan 0.000 0.452 314 I N 5.752 126.319 120.570 -0.005 0.000 2.315 314 I HA 0.657 4.827 4.170 0.000 0.000 0.291 314 I C 0.918 177.029 176.117 -0.010 0.000 1.006 314 I CA -0.239 61.036 61.300 -0.041 0.000 1.265 314 I CB 1.774 39.710 38.000 -0.106 0.000 1.387 314 I HN 0.796 nan 8.210 nan 0.000 0.475 315 T N 1.647 116.205 114.554 0.007 0.000 2.907 315 T HA 0.595 4.945 4.350 0.000 0.000 0.290 315 T C -0.313 174.459 174.700 0.120 0.000 1.066 315 T CA -1.053 61.089 62.100 0.070 0.000 1.012 315 T CB 1.359 70.282 68.868 0.091 0.000 1.184 315 T HN 0.607 nan 8.240 nan 0.000 0.522 316 E N 0.483 120.769 120.200 0.143 0.000 2.422 316 E HA 0.286 4.636 4.350 0.000 0.000 0.260 316 E C -1.194 175.528 176.600 0.203 0.000 1.108 316 E CA -0.768 55.733 56.400 0.168 0.000 0.943 316 E CB 0.318 30.093 29.700 0.126 0.000 0.961 316 E HN 0.503 nan 8.360 nan 0.000 0.443 317 F N 2.316 122.301 119.950 0.057 0.000 2.420 317 F HA 0.301 4.828 4.527 0.000 0.000 0.342 317 F C -0.594 175.230 175.800 0.039 0.000 1.113 317 F CA -1.182 56.843 58.000 0.042 0.000 1.059 317 F CB 1.324 40.345 39.000 0.034 0.000 1.128 317 F HN 0.358 nan 8.300 nan 0.000 0.475 318 M N 6.091 125.338 119.600 -0.587 0.000 2.047 318 M HA 0.161 4.641 4.480 0.000 0.000 0.342 318 M C 1.231 177.158 176.300 -0.622 0.000 1.058 318 M CA -0.363 54.694 55.300 -0.405 0.000 0.991 318 M CB 0.519 32.975 32.600 -0.240 0.000 1.474 318 M HN 0.777 nan 8.290 nan 0.000 0.419 319 T N -0.282 114.097 114.554 -0.292 0.000 2.699 319 T HA -0.197 4.153 4.350 0.000 0.000 0.268 319 T C 1.290 175.835 174.700 -0.258 0.000 1.036 319 T CA 1.669 63.649 62.100 -0.200 0.000 1.147 319 T CB -0.499 68.269 68.868 -0.168 0.000 0.862 319 T HN 0.603 nan 8.240 nan 0.000 0.446 320 Y N 2.428 122.681 120.300 -0.079 0.000 2.490 320 Y HA 0.406 4.956 4.550 0.000 0.000 0.281 320 Y C 1.991 177.888 175.900 -0.004 0.000 1.174 320 Y CA -0.026 58.077 58.100 0.006 0.000 1.295 320 Y CB -0.492 37.964 38.460 -0.007 0.000 1.062 320 Y HN 0.687 nan 8.280 nan 0.000 0.522 321 G N 1.282 110.075 108.800 -0.011 0.000 2.562 321 G HA2 -0.370 3.590 3.960 0.000 0.000 0.250 321 G HA3 -0.370 3.590 3.960 0.000 0.000 0.250 321 G C -0.320 174.585 174.900 0.008 0.000 1.269 321 G CA -0.248 44.840 45.100 -0.021 0.000 0.919 321 G HN 0.620 nan 8.290 nan 0.000 0.574 322 N N -0.112 118.613 118.700 0.042 0.000 2.525 322 N HA 0.424 5.164 4.740 0.000 0.000 0.271 322 N C 1.290 176.851 175.510 0.084 0.000 1.194 322 N CA 0.099 53.175 53.050 0.043 0.000 0.964 322 N CB 1.149 39.664 38.487 0.046 0.000 1.126 322 N HN 0.979 nan 8.380 nan 0.000 0.452 323 L N 1.698 122.951 121.223 0.050 0.000 2.131 323 L HA 0.009 4.350 4.340 0.000 0.000 0.210 323 L C 1.682 178.641 176.870 0.149 0.000 1.092 323 L CA 1.290 56.180 54.840 0.084 0.000 0.759 323 L CB -0.948 41.116 42.059 0.008 0.000 0.903 323 L HN 0.830 nan 8.230 nan 0.000 0.435 324 L N -0.440 120.852 121.223 0.116 0.000 1.994 324 L HA -0.207 4.133 4.340 0.000 0.000 0.208 324 L C 2.046 179.002 176.870 0.142 0.000 1.071 324 L CA 2.026 56.944 54.840 0.130 0.000 0.745 324 L CB -0.950 41.182 42.059 0.121 0.000 0.892 324 L HN 0.296 nan 8.230 nan 0.000 0.431 325 D N -1.824 118.660 120.400 0.141 0.000 2.178 325 D HA -0.223 4.417 4.640 0.000 0.000 0.202 325 D C 1.980 178.377 176.300 0.161 0.000 0.974 325 D CA 1.301 55.382 54.000 0.135 0.000 0.841 325 D CB -0.238 40.637 40.800 0.124 0.000 0.953 325 D HN 0.478 nan 8.370 nan 0.000 0.478 326 Y N 1.426 121.774 120.300 0.079 0.000 2.145 326 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 326 Y C 2.187 178.137 175.900 0.084 0.000 1.145 326 Y CA 1.353 59.502 58.100 0.082 0.000 1.148 326 Y CB -0.396 38.103 38.460 0.065 0.000 0.981 326 Y HN -0.110 nan 8.280 nan 0.000 0.507 327 L N -0.220 121.089 121.223 0.144 0.000 2.131 327 L HA -0.208 4.133 4.340 0.000 0.000 0.210 327 L C 2.502 179.435 176.870 0.104 0.000 1.092 327 L CA 1.419 56.328 54.840 0.116 0.000 0.759 327 L CB -0.417 41.719 42.059 0.129 0.000 0.903 327 L HN 0.133 nan 8.230 nan 0.000 0.435 328 R N -0.295 120.251 120.500 0.076 0.000 2.148 328 R HA -0.099 4.241 4.340 0.000 0.000 0.223 328 R C 1.633 177.932 176.300 -0.001 0.000 1.088 328 R CA 0.983 57.117 56.100 0.056 0.000 0.985 328 R CB 0.023 30.367 30.300 0.072 0.000 0.880 328 R HN 0.445 nan 8.270 nan 0.000 0.451 329 E N -0.378 119.799 120.200 -0.039 0.000 2.447 329 E HA 0.016 4.366 4.350 0.000 0.000 0.204 329 E C 0.523 177.043 176.600 -0.132 0.000 0.977 329 E CA -0.159 56.205 56.400 -0.060 0.000 0.950 329 E CB 0.474 30.163 29.700 -0.017 0.000 0.975 329 E HN 0.314 nan 8.360 nan 0.000 0.496 330 C N 1.153 120.309 119.300 -0.238 0.000 2.727 330 C HA 0.210 4.670 4.460 0.000 0.000 0.401 330 C C 0.723 175.603 174.990 -0.184 0.000 1.294 330 C CA -1.255 57.571 59.018 -0.320 0.000 2.134 330 C CB -0.003 27.439 27.740 -0.496 0.000 2.724 330 C HN 0.211 nan 8.230 nan 0.000 0.677 331 N N 1.536 120.154 118.700 -0.136 0.000 2.411 331 N HA 0.152 4.892 4.740 0.000 0.000 0.259 331 N C 0.911 176.363 175.510 -0.096 0.000 1.103 331 N CA -0.050 52.943 53.050 -0.095 0.000 0.954 331 N CB 0.480 38.942 38.487 -0.041 0.000 1.085 331 N HN 0.707 nan 8.380 nan 0.000 0.485 332 R N 1.975 122.379 120.500 -0.160 0.000 2.276 332 R HA 0.020 4.360 4.340 0.000 0.000 0.203 332 R C 1.457 177.714 176.300 -0.072 0.000 1.017 332 R CA 0.479 56.466 56.100 -0.189 0.000 1.010 332 R CB 0.337 30.360 30.300 -0.462 0.000 0.900 332 R HN 0.639 nan 8.270 nan 0.000 0.469 333 Q N 0.713 120.482 119.800 -0.051 0.000 2.049 333 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 333 Q C 1.856 177.866 176.000 0.018 0.000 0.971 333 Q CA 1.197 56.991 55.803 -0.014 0.000 0.833 333 Q CB 0.003 28.733 28.738 -0.014 0.000 0.896 333 Q HN 0.463 nan 8.270 nan 0.000 0.434 334 E N 0.785 121.003 120.200 0.030 0.000 2.028 334 E HA -0.093 4.257 4.350 0.000 0.000 0.191 334 E C 0.230 176.866 176.600 0.060 0.000 0.988 334 E CA 0.728 57.177 56.400 0.082 0.000 0.799 334 E CB 0.371 30.141 29.700 0.117 0.000 0.755 334 E HN 0.022 nan 8.360 nan 0.000 0.447 335 V N 3.493 123.425 119.914 0.029 0.000 2.223 335 V HA 0.052 4.172 4.120 0.000 0.000 0.249 335 V C 0.369 176.522 176.094 0.097 0.000 1.233 335 V CA 0.017 62.315 62.300 -0.003 0.000 1.131 335 V CB -0.222 31.647 31.823 0.077 0.000 1.298 335 V HN 0.266 nan 8.190 nan 0.000 0.498 336 S N 3.440 119.168 115.700 0.047 0.000 2.666 336 S HA 0.668 5.138 4.470 0.000 0.000 0.279 336 S C 1.630 176.281 174.600 0.084 0.000 1.149 336 S CA -0.010 58.238 58.200 0.080 0.000 1.020 336 S CB 1.545 64.775 63.200 0.050 0.000 1.127 336 S HN 0.621 nan 8.310 nan 0.000 0.537 337 A N 0.159 123.027 122.820 0.080 0.000 1.917 337 A HA -0.062 4.259 4.320 0.000 0.000 0.219 337 A C 2.252 179.890 177.584 0.090 0.000 1.182 337 A CA 1.911 53.990 52.037 0.070 0.000 0.633 337 A CB -1.398 17.636 19.000 0.057 0.000 0.819 337 A HN 0.995 nan 8.150 nan 0.000 0.448 338 V N -0.355 119.621 119.914 0.104 0.000 2.548 338 V HA -0.152 3.968 4.120 0.000 0.000 0.249 338 V C 2.393 178.632 176.094 0.242 0.000 1.055 338 V CA 2.106 64.515 62.300 0.181 0.000 1.065 338 V CB -0.252 31.647 31.823 0.126 0.000 0.681 338 V HN 0.338 nan 8.190 nan 0.000 0.462 339 V N 0.253 120.242 119.914 0.125 0.000 2.358 339 V HA -0.232 3.888 4.120 0.000 0.000 0.246 339 V C 2.389 178.516 176.094 0.054 0.000 1.047 339 V CA 2.185 64.529 62.300 0.072 0.000 1.035 339 V CB -0.590 31.130 31.823 -0.172 0.000 0.658 339 V HN 0.496 nan 8.190 nan 0.000 0.452 340 L N -0.693 120.534 121.223 0.006 0.000 2.046 340 L HA -0.191 4.149 4.340 0.000 0.000 0.208 340 L C 2.427 179.287 176.870 -0.017 0.000 1.077 340 L CA 1.537 56.339 54.840 -0.064 0.000 0.747 340 L CB -0.637 41.348 42.059 -0.123 0.000 0.896 340 L HN 0.305 nan 8.230 nan 0.000 0.432 341 L N -1.574 119.716 121.223 0.113 0.000 2.093 341 L HA -0.246 4.094 4.340 0.000 0.000 0.208 341 L C 2.663 179.584 176.870 0.085 0.000 1.085 341 L CA 1.081 56.050 54.840 0.214 0.000 0.755 341 L CB -0.641 41.639 42.059 0.370 0.000 0.904 341 L HN 0.189 nan 8.230 nan 0.000 0.435 342 Y N 0.637 120.856 120.300 -0.135 0.000 2.181 342 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 342 Y C 2.484 178.195 175.900 -0.314 0.000 1.146 342 Y CA 1.444 59.251 58.100 -0.489 0.000 1.164 342 Y CB -0.227 38.006 38.460 -0.378 0.000 0.982 342 Y HN 0.066 nan 8.280 nan 0.000 0.515 343 M N -0.627 118.794 119.600 -0.299 0.000 2.175 343 M HA -0.132 4.348 4.480 0.000 0.000 0.264 343 M C 2.452 178.566 176.300 -0.310 0.000 1.063 343 M CA 1.579 56.672 55.300 -0.346 0.000 1.119 343 M CB -0.540 31.931 32.600 -0.215 0.000 1.377 343 M HN 0.352 nan 8.290 nan 0.000 0.415 344 A N 0.142 122.769 122.820 -0.320 0.000 1.933 344 A HA -0.125 4.195 4.320 0.000 0.000 0.218 344 A C 2.198 179.586 177.584 -0.326 0.000 1.175 344 A CA 2.103 53.874 52.037 -0.442 0.000 0.628 344 A CB -1.086 17.360 19.000 -0.923 0.000 0.814 344 A HN 0.458 nan 8.150 nan 0.000 0.444 345 T N -0.022 114.381 114.554 -0.251 0.000 2.777 345 T HA -0.169 4.181 4.350 0.000 0.000 0.266 345 T C 2.057 176.735 174.700 -0.037 0.000 1.040 345 T CA 1.665 63.722 62.100 -0.072 0.000 1.141 345 T CB -0.248 68.556 68.868 -0.106 0.000 0.868 345 T HN 0.610 nan 8.240 nan 0.000 0.444 346 Q N 0.205 119.866 119.800 -0.232 0.000 2.050 346 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 346 Q C 2.377 178.291 176.000 -0.143 0.000 0.980 346 Q CA 1.255 56.925 55.803 -0.220 0.000 0.840 346 Q CB -0.342 28.155 28.738 -0.402 0.000 0.898 346 Q HN 0.512 nan 8.270 nan 0.000 0.424 347 I N 0.629 121.117 120.570 -0.136 0.000 2.202 347 I HA -0.272 3.898 4.170 0.000 0.000 0.242 347 I C 2.572 178.586 176.117 -0.172 0.000 1.091 347 I CA 1.334 62.575 61.300 -0.099 0.000 1.368 347 I CB -0.358 37.658 38.000 0.028 0.000 1.058 347 I HN 0.217 nan 8.210 nan 0.000 0.410 348 S N -0.658 114.961 115.700 -0.135 0.000 2.423 348 S HA -0.188 4.282 4.470 0.000 0.000 0.231 348 S C 2.117 176.571 174.600 -0.243 0.000 1.014 348 S CA 1.380 59.386 58.200 -0.322 0.000 0.965 348 S CB -0.535 62.568 63.200 -0.162 0.000 0.785 348 S HN 0.419 nan 8.310 nan 0.000 0.495 349 S N 2.089 117.699 115.700 -0.149 0.000 2.356 349 S HA 0.010 4.480 4.470 0.000 0.000 0.223 349 S C 2.174 176.532 174.600 -0.403 0.000 1.032 349 S CA 1.236 59.234 58.200 -0.337 0.000 1.005 349 S CB -0.970 62.152 63.200 -0.130 0.000 0.867 349 S HN 0.792 nan 8.310 nan 0.000 0.449 350 A N 1.670 124.235 122.820 -0.425 0.000 1.902 350 A HA -0.040 4.280 4.320 0.000 0.000 0.217 350 A C 2.235 179.508 177.584 -0.517 0.000 1.181 350 A CA 1.725 53.370 52.037 -0.654 0.000 0.623 350 A CB -0.560 18.208 19.000 -0.386 0.000 0.818 350 A HN 0.554 nan 8.150 nan 0.000 0.443 351 M N -0.753 118.493 119.600 -0.589 0.000 2.254 351 M HA -0.048 4.432 4.480 0.000 0.000 0.265 351 M C 1.953 177.912 176.300 -0.568 0.000 1.066 351 M CA 1.417 56.213 55.300 -0.840 0.000 1.123 351 M CB -1.299 30.180 32.600 -1.869 0.000 1.388 351 M HN 0.700 nan 8.290 nan 0.000 0.425 352 E N -0.400 119.582 120.200 -0.363 0.000 2.077 352 E HA -0.253 4.097 4.350 0.000 0.000 0.193 352 E C 2.059 178.613 176.600 -0.076 0.000 0.989 352 E CA 1.222 57.559 56.400 -0.104 0.000 0.800 352 E CB -0.195 29.443 29.700 -0.104 0.000 0.746 352 E HN 0.489 nan 8.360 nan 0.000 0.452 353 Y N 1.176 121.307 120.300 -0.281 0.000 2.145 353 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 353 Y C 1.967 177.798 175.900 -0.115 0.000 1.145 353 Y CA 1.765 59.738 58.100 -0.212 0.000 1.148 353 Y CB -0.249 37.963 38.460 -0.413 0.000 0.981 353 Y HN 0.020 nan 8.280 nan 0.000 0.507 354 L N 0.196 121.354 121.223 -0.108 0.000 2.131 354 L HA -0.200 4.140 4.340 0.000 0.000 0.210 354 L C 2.548 179.412 176.870 -0.010 0.000 1.092 354 L CA 1.800 56.605 54.840 -0.058 0.000 0.759 354 L CB -0.616 41.431 42.059 -0.020 0.000 0.903 354 L HN 0.350 nan 8.230 nan 0.000 0.435 355 E N 1.001 121.195 120.200 -0.010 0.000 2.051 355 E HA -0.275 4.075 4.350 0.000 0.000 0.192 355 E C 2.428 179.022 176.600 -0.010 0.000 0.991 355 E CA 1.967 58.400 56.400 0.055 0.000 0.799 355 E CB 0.082 29.868 29.700 0.142 0.000 0.748 355 E HN 0.411 nan 8.360 nan 0.000 0.449 356 K N 1.024 121.387 120.400 -0.061 0.000 2.155 356 K HA -0.041 4.279 4.320 0.000 0.000 0.203 356 K C 1.812 178.339 176.600 -0.121 0.000 1.052 356 K CA 1.245 57.483 56.287 -0.081 0.000 0.948 356 K CB -0.321 32.130 32.500 -0.081 0.000 0.728 356 K HN -0.049 nan 8.250 nan 0.000 0.448 357 K N 0.857 121.154 120.400 -0.170 0.000 2.458 357 K HA 0.053 4.373 4.320 0.000 0.000 0.194 357 K C -0.290 176.205 176.600 -0.175 0.000 1.024 357 K CA -0.042 56.164 56.287 -0.135 0.000 1.108 357 K CB 0.188 32.617 32.500 -0.118 0.000 0.846 357 K HN 0.490 nan 8.250 nan 0.000 0.518 358 N N 0.510 119.116 118.700 -0.157 0.000 2.740 358 N HA -0.203 4.537 4.740 0.000 0.000 0.248 358 N C -0.824 174.468 175.510 -0.365 0.000 1.062 358 N CA 0.884 53.801 53.050 -0.222 0.000 0.704 358 N CB -1.596 36.742 38.487 -0.250 0.000 0.968 358 N HN 0.141 nan 8.380 nan 0.000 0.547 359 F N 0.243 120.147 119.950 -0.076 0.000 2.523 359 F HA 0.692 5.219 4.527 0.000 0.000 0.329 359 F C 1.127 176.914 175.800 -0.021 0.000 1.061 359 F CA -1.076 56.888 58.000 -0.061 0.000 0.967 359 F CB 1.322 40.272 39.000 -0.084 0.000 1.218 359 F HN -0.020 nan 8.300 nan 0.000 0.480 360 I N -1.597 119.100 120.570 0.212 0.000 2.828 360 I HA 0.416 4.586 4.170 0.000 0.000 0.302 360 I C -0.016 176.175 176.117 0.122 0.000 1.101 360 I CA -0.650 60.746 61.300 0.160 0.000 1.031 360 I CB 2.148 40.228 38.000 0.132 0.000 1.231 360 I HN 0.631 nan 8.210 nan 0.000 0.427 361 H N 3.736 122.831 119.070 0.042 0.000 2.337 361 H HA 0.253 4.809 4.556 0.000 0.000 0.311 361 H C 0.759 176.062 175.328 -0.042 0.000 1.054 361 H CA 1.573 57.611 56.048 -0.017 0.000 1.385 361 H CB 0.522 30.270 29.762 -0.023 0.000 1.437 361 H HN 0.799 nan 8.280 nan 0.000 0.553 362 R N -0.595 119.998 120.500 0.155 0.000 3.785 362 R HA -0.168 4.172 4.340 0.000 0.000 0.476 362 R C -0.573 175.766 176.300 0.064 0.000 0.905 362 R CA 1.261 57.346 56.100 -0.025 0.000 1.412 362 R CB -1.352 28.721 30.300 -0.378 0.000 2.077 362 R HN 0.316 nan 8.270 nan 0.000 0.504 363 D N 0.291 120.863 120.400 0.286 0.000 2.992 363 D HA 0.163 4.803 4.640 0.000 0.000 0.372 363 D C -1.263 175.181 176.300 0.241 0.000 1.374 363 D CA -0.365 53.766 54.000 0.218 0.000 0.769 363 D CB 0.365 41.216 40.800 0.085 0.000 1.215 363 D HN -0.022 nan 8.370 nan 0.000 0.473 364 L N 1.643 122.966 121.223 0.167 0.000 2.369 364 L HA 0.689 5.029 4.340 0.000 0.000 0.279 364 L C -0.340 176.552 176.870 0.037 0.000 1.108 364 L CA 0.154 54.957 54.840 -0.061 0.000 0.852 364 L CB 0.332 42.389 42.059 -0.003 0.000 1.169 364 L HN 0.229 nan 8.230 nan 0.000 0.452 365 A N 3.770 126.551 122.820 -0.065 0.000 2.586 365 A HA 0.715 5.035 4.320 0.000 0.000 0.290 365 A C 0.483 178.051 177.584 -0.027 0.000 1.086 365 A CA -0.092 51.898 52.037 -0.078 0.000 0.665 365 A CB 0.324 18.970 19.000 -0.591 0.000 1.279 365 A HN 0.841 nan 8.150 nan 0.000 0.423 366 A N 0.382 123.243 122.820 0.068 0.000 1.933 366 A HA -0.121 4.199 4.320 0.000 0.000 0.218 366 A C 1.954 179.547 177.584 0.015 0.000 1.175 366 A CA 1.982 54.051 52.037 0.053 0.000 0.628 366 A CB -0.644 18.430 19.000 0.122 0.000 0.814 366 A HN 1.064 nan 8.150 nan 0.000 0.444 367 R N -0.726 119.764 120.500 -0.017 0.000 2.193 367 R HA -0.046 4.294 4.340 0.000 0.000 0.229 367 R C 0.310 176.597 176.300 -0.022 0.000 1.110 367 R CA 1.601 57.687 56.100 -0.022 0.000 0.988 367 R CB -0.437 29.823 30.300 -0.067 0.000 0.871 367 R HN 0.353 nan 8.270 nan 0.000 0.458 368 N N -0.027 118.646 118.700 -0.045 0.000 2.238 368 N HA 0.122 4.862 4.740 0.000 0.000 0.222 368 N C -0.885 174.593 175.510 -0.055 0.000 1.133 368 N CA -0.092 52.944 53.050 -0.023 0.000 0.854 368 N CB 0.634 39.124 38.487 0.005 0.000 1.041 368 N HN 0.136 nan 8.380 nan 0.000 0.510 369 C N 1.084 120.349 119.300 -0.057 0.000 2.411 369 C HA 0.603 5.063 4.460 0.000 0.000 0.330 369 C C 0.242 175.195 174.990 -0.062 0.000 1.224 369 C CA -0.817 58.153 59.018 -0.080 0.000 1.770 369 C CB 0.772 28.459 27.740 -0.088 0.000 2.297 369 C HN 0.194 nan 8.230 nan 0.000 0.507 370 L N 2.736 123.910 121.223 -0.082 0.000 2.342 370 L HA 0.779 5.119 4.340 0.000 0.000 0.271 370 L C -0.654 176.143 176.870 -0.122 0.000 1.008 370 L CA -0.598 54.194 54.840 -0.082 0.000 0.818 370 L CB 1.634 43.653 42.059 -0.066 0.000 1.296 370 L HN 0.316 nan 8.230 nan 0.000 0.427 371 V N 1.090 120.921 119.914 -0.139 0.000 2.495 371 V HA 0.748 4.868 4.120 0.000 0.000 0.298 371 V C 0.434 176.483 176.094 -0.076 0.000 1.031 371 V CA -0.331 61.843 62.300 -0.211 0.000 0.871 371 V CB 1.501 33.011 31.823 -0.520 0.000 0.988 371 V HN 0.918 nan 8.190 nan 0.000 0.432 372 G N 2.508 111.282 108.800 -0.043 0.000 3.107 372 G HA2 0.543 4.503 3.960 0.000 0.000 0.232 372 G HA3 0.543 4.503 3.960 0.000 0.000 0.232 372 G C -0.529 174.475 174.900 0.174 0.000 1.339 372 G CA -0.562 44.594 45.100 0.093 0.000 1.033 372 G HN 0.542 nan 8.290 nan 0.000 0.567 373 E N 0.661 120.975 120.200 0.191 0.000 2.404 373 E HA 0.019 4.369 4.350 0.000 0.000 0.261 373 E C 0.125 176.731 176.600 0.011 0.000 1.074 373 E CA -0.062 56.442 56.400 0.174 0.000 0.917 373 E CB 0.548 30.334 29.700 0.143 0.000 0.965 373 E HN 0.507 nan 8.360 nan 0.000 0.433 374 N N 1.390 120.027 118.700 -0.106 0.000 2.740 374 N HA -0.259 4.481 4.740 0.000 0.000 0.248 374 N C -0.906 174.538 175.510 -0.109 0.000 1.062 374 N CA 1.351 54.284 53.050 -0.195 0.000 0.704 374 N CB -1.986 36.477 38.487 -0.040 0.000 0.968 374 N HN 0.784 nan 8.380 nan 0.000 0.547 375 H N -3.809 115.269 119.070 0.014 0.000 2.861 375 H HA -0.244 4.312 4.556 0.000 0.000 0.289 375 H C 0.401 175.723 175.328 -0.010 0.000 1.176 375 H CA 0.629 56.681 56.048 0.007 0.000 1.146 375 H CB -1.290 28.581 29.762 0.182 0.000 1.330 375 H HN 0.323 nan 8.280 nan 0.000 0.379 376 L N 1.234 122.475 121.223 0.030 0.000 2.410 376 L HA 0.332 4.672 4.340 0.000 0.000 0.273 376 L C -0.126 176.661 176.870 -0.138 0.000 1.144 376 L CA -0.015 54.795 54.840 -0.050 0.000 0.863 376 L CB 0.760 42.811 42.059 -0.013 0.000 1.140 376 L HN 0.107 nan 8.230 nan 0.000 0.463 377 V N 5.655 125.448 119.914 -0.201 0.000 2.495 377 V HA 0.540 4.660 4.120 0.000 0.000 0.298 377 V C -0.226 175.771 176.094 -0.163 0.000 1.031 377 V CA -0.858 61.325 62.300 -0.195 0.000 0.871 377 V CB 1.626 33.311 31.823 -0.230 0.000 0.988 377 V HN 0.720 nan 8.190 nan 0.000 0.432 378 K N 3.130 123.448 120.400 -0.136 0.000 2.378 378 K HA 0.662 4.982 4.320 0.000 0.000 0.252 378 K C -1.243 175.273 176.600 -0.141 0.000 0.931 378 K CA -0.826 55.386 56.287 -0.125 0.000 0.794 378 K CB 2.767 35.209 32.500 -0.096 0.000 1.181 378 K HN 0.421 nan 8.250 nan 0.000 0.425 379 V N 2.319 122.134 119.914 -0.164 0.000 2.530 379 V HA 0.158 4.278 4.120 0.000 0.000 0.282 379 V C 0.459 176.416 176.094 -0.228 0.000 1.048 379 V CA -0.656 61.532 62.300 -0.188 0.000 0.997 379 V CB 1.038 32.727 31.823 -0.223 0.000 0.987 379 V HN 0.902 nan 8.190 nan 0.000 0.477 380 A N 4.083 126.751 122.820 -0.253 0.000 2.524 380 A HA 0.361 4.681 4.320 0.000 0.000 0.250 380 A C 0.508 177.723 177.584 -0.615 0.000 1.078 380 A CA -0.059 51.604 52.037 -0.623 0.000 0.761 380 A CB -0.129 18.600 19.000 -0.452 0.000 1.012 380 A HN 0.991 nan 8.150 nan 0.000 0.500 381 D N 1.665 121.444 120.400 -1.036 0.000 2.804 381 D HA 0.194 4.834 4.640 0.000 0.000 0.308 381 D C -0.425 175.563 176.300 -0.521 0.000 1.371 381 D CA -0.197 53.439 54.000 -0.607 0.000 0.823 381 D CB -0.589 39.981 40.800 -0.383 0.000 1.126 381 D HN 0.302 nan 8.370 nan 0.000 0.467 382 F N 0.564 120.403 119.950 -0.186 0.000 2.776 382 F HA 0.420 4.947 4.527 0.000 0.000 0.300 382 F C 1.889 177.561 175.800 -0.213 0.000 1.116 382 F CA -0.381 57.502 58.000 -0.195 0.000 1.375 382 F CB 0.464 39.375 39.000 -0.149 0.000 1.109 382 F HN 0.260 nan 8.300 nan 0.000 0.585 383 G N 0.566 109.274 108.800 -0.155 0.000 4.683 383 G HA2 0.398 4.358 3.960 0.000 0.000 0.273 383 G HA3 0.398 4.358 3.960 0.000 0.000 0.273 383 G C -0.086 174.675 174.900 -0.230 0.000 1.065 383 G CA -0.274 44.727 45.100 -0.164 0.000 0.837 383 G HN 0.035 nan 8.290 nan 0.000 0.526 384 L N 0.973 122.048 121.223 -0.246 0.000 2.467 384 L HA 0.368 4.708 4.340 0.000 0.000 0.270 384 L C 0.376 177.226 176.870 -0.033 0.000 1.205 384 L CA 0.157 54.884 54.840 -0.188 0.000 0.828 384 L CB 1.150 43.064 42.059 -0.243 0.000 1.101 384 L HN 0.033 nan 8.230 nan 0.000 0.479 385 S N 1.642 117.374 115.700 0.053 0.000 2.473 385 S HA 0.442 4.912 4.470 0.000 0.000 0.307 385 S C -0.383 174.309 174.600 0.153 0.000 1.094 385 S CA -0.707 57.538 58.200 0.076 0.000 1.070 385 S CB 1.745 64.943 63.200 -0.003 0.000 1.019 385 S HN 0.455 nan 8.310 nan 0.000 0.480 386 R N 2.492 123.030 120.500 0.063 0.000 2.357 386 R HA 0.392 4.732 4.340 0.000 0.000 0.296 386 R C -1.024 175.176 176.300 -0.167 0.000 1.052 386 R CA -0.455 55.534 56.100 -0.185 0.000 0.988 386 R CB 0.349 30.544 30.300 -0.175 0.000 1.025 386 R HN 0.577 nan 8.270 nan 0.000 0.469 387 L N 6.229 127.307 121.223 -0.241 0.000 2.282 387 L HA 0.127 4.467 4.340 0.000 0.000 0.287 387 L C 1.255 178.032 176.870 -0.156 0.000 1.075 387 L CA -0.542 54.208 54.840 -0.149 0.000 0.839 387 L CB 1.156 43.141 42.059 -0.124 0.000 1.219 387 L HN 0.677 nan 8.230 nan 0.000 0.434 388 M N 0.545 120.079 119.600 -0.109 0.000 2.123 388 M HA 0.017 4.497 4.480 0.000 0.000 0.263 388 M C 0.994 177.249 176.300 -0.075 0.000 1.069 388 M CA 1.012 56.257 55.300 -0.092 0.000 1.133 388 M CB -0.872 31.690 32.600 -0.064 0.000 1.356 388 M HN 0.626 nan 8.290 nan 0.000 0.415 389 T N -2.631 111.887 114.554 -0.060 0.000 2.903 389 T HA 0.675 5.025 4.350 0.000 0.000 0.299 389 T C 0.386 175.059 174.700 -0.045 0.000 1.093 389 T CA -0.191 61.880 62.100 -0.049 0.000 1.002 389 T CB 2.379 71.225 68.868 -0.037 0.000 1.127 389 T HN 0.604 nan 8.240 nan 0.000 0.488 390 G N 2.400 111.176 108.800 -0.041 0.000 2.601 390 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 390 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 390 G C -0.149 174.729 174.900 -0.036 0.000 1.294 390 G CA 0.750 45.828 45.100 -0.035 0.000 0.912 390 G HN 1.420 nan 8.290 nan 0.000 0.574 391 D N -1.983 118.401 120.400 -0.027 0.000 2.527 391 D HA 0.385 5.025 4.640 0.000 0.000 0.224 391 D C 0.951 177.249 176.300 -0.004 0.000 1.217 391 D CA 0.815 54.804 54.000 -0.018 0.000 0.819 391 D CB 0.432 41.223 40.800 -0.016 0.000 1.061 391 D HN 0.583 nan 8.370 nan 0.000 0.515 395 A N 1.780 124.769 122.820 0.282 0.000 2.366 395 A HA 0.701 5.021 4.320 0.000 0.000 0.249 395 A C 0.764 178.469 177.584 0.202 0.000 1.084 395 A CA 0.366 52.558 52.037 0.259 0.000 0.794 395 A CB -0.446 18.853 19.000 0.498 0.000 1.034 395 A HN 1.390 nan 8.150 nan 0.000 0.491 396 H N -0.492 118.662 119.070 0.141 0.000 2.871 396 H HA 0.494 5.050 4.556 0.000 0.000 0.355 396 H C 0.898 176.279 175.328 0.088 0.000 1.092 396 H CA -0.201 55.899 56.048 0.087 0.000 1.420 396 H CB -0.056 29.735 29.762 0.049 0.000 1.400 396 H HN 1.735 nan 8.280 nan 0.000 0.604 397 A N 1.497 124.352 122.820 0.059 0.000 2.566 397 A HA 0.464 4.784 4.320 0.000 0.000 0.245 397 A C 1.998 179.591 177.584 0.014 0.000 1.056 397 A CA 0.865 52.928 52.037 0.044 0.000 0.757 397 A CB -1.042 17.976 19.000 0.029 0.000 0.979 397 A HN 2.729 nan 8.150 nan 0.000 0.508 398 G N 0.942 109.742 108.800 -0.000 0.000 2.147 398 G HA2 0.164 4.124 3.960 0.000 0.000 0.244 398 G HA3 0.164 4.124 3.960 0.000 0.000 0.244 398 G C 0.485 175.315 174.900 -0.116 0.000 1.005 398 G CA 0.396 45.467 45.100 -0.049 0.000 0.713 398 G HN 2.191 nan 8.290 nan 0.000 0.515 399 A N -0.581 122.150 122.820 -0.147 0.000 2.388 399 A HA 0.825 5.145 4.320 0.000 0.000 0.257 399 A C 0.570 177.680 177.584 -0.789 0.000 1.095 399 A CA 1.146 52.990 52.037 -0.323 0.000 0.791 399 A CB 0.500 19.413 19.000 -0.144 0.000 1.029 399 A HN 1.822 nan 8.150 nan 0.000 0.489 400 K N 1.445 121.438 120.400 -0.678 0.000 2.159 400 K HA 0.718 5.038 4.320 0.000 0.000 0.266 400 K C -0.962 175.251 176.600 -0.644 0.000 0.975 400 K CA -0.370 55.530 56.287 -0.645 0.000 0.865 400 K CB 0.672 33.017 32.500 -0.257 0.000 1.087 400 K HN 0.636 nan 8.250 nan 0.000 0.446 401 F N 1.085 121.091 119.950 0.093 0.000 2.563 401 F HA 0.467 4.994 4.527 0.000 0.000 0.316 401 F C -2.029 173.855 175.800 0.140 0.000 1.076 401 F CA -2.739 55.342 58.000 0.134 0.000 0.921 401 F CB 2.304 41.441 39.000 0.228 0.000 1.209 401 F HN 0.311 nan 8.300 nan 0.000 0.462 402 P HA 0.210 nan 4.420 nan 0.000 0.267 402 P C 0.844 178.403 177.300 0.432 0.000 1.328 402 P CA 0.291 63.603 63.100 0.353 0.000 0.990 402 P CB 0.135 32.011 31.700 0.293 0.000 1.168 403 I N 1.997 122.751 120.570 0.307 0.000 2.185 403 I HA -0.323 3.847 4.170 0.000 0.000 0.246 403 I C 1.863 178.079 176.117 0.166 0.000 1.088 403 I CA 1.667 63.087 61.300 0.201 0.000 1.347 403 I CB -0.337 37.721 38.000 0.097 0.000 1.041 403 I HN 0.320 nan 8.210 nan 0.000 0.415 404 K N -0.559 119.956 120.400 0.191 0.000 2.439 404 K HA -0.101 4.219 4.320 0.000 0.000 0.197 404 K C 1.470 178.093 176.600 0.038 0.000 1.041 404 K CA 0.747 57.034 56.287 -0.001 0.000 0.970 404 K CB 0.046 32.466 32.500 -0.133 0.000 0.773 404 K HN 0.474 nan 8.250 nan 0.000 0.479 405 W N 1.147 122.601 121.300 0.257 0.000 3.103 405 W HA 0.116 4.776 4.660 0.000 0.000 0.325 405 W C -0.059 176.662 176.519 0.337 0.000 1.170 405 W CA -0.092 57.449 57.345 0.327 0.000 1.712 405 W CB 0.576 30.198 29.460 0.269 0.000 1.068 405 W HN -0.205 nan 8.180 nan 0.000 0.592 406 T N 1.646 116.423 114.554 0.371 0.000 2.771 406 T HA 0.486 4.836 4.350 0.000 0.000 0.291 406 T C 0.446 174.962 174.700 -0.308 0.000 0.954 406 T CA -0.309 61.866 62.100 0.124 0.000 1.045 406 T CB 1.864 70.808 68.868 0.126 0.000 0.917 406 T HN -0.012 nan 8.240 nan 0.000 0.484 407 A N 5.504 127.989 122.820 -0.559 0.000 2.520 407 A HA 0.302 4.622 4.320 0.000 0.000 0.235 407 A C -1.093 175.965 177.584 -0.878 0.000 1.065 407 A CA -1.013 50.314 52.037 -1.184 0.000 0.764 407 A CB -0.176 18.439 19.000 -0.642 0.000 1.002 407 A HN 0.524 nan 8.150 nan 0.000 0.502 408 P HA -0.214 nan 4.420 nan 0.000 0.215 408 P C 1.388 178.455 177.300 -0.389 0.000 1.157 408 P CA 1.683 64.422 63.100 -0.602 0.000 0.868 408 P CB 0.037 31.094 31.700 -1.072 0.000 0.788 409 E N -0.216 119.683 120.200 -0.503 0.000 2.204 409 E HA -0.108 4.242 4.350 0.000 0.000 0.195 409 E C 1.494 177.908 176.600 -0.311 0.000 0.990 409 E CA 1.446 57.682 56.400 -0.273 0.000 0.821 409 E CB -1.111 28.473 29.700 -0.193 0.000 0.750 409 E HN 0.183 nan 8.360 nan 0.000 0.477 410 S N 0.943 116.332 115.700 -0.519 0.000 2.414 410 S HA 0.104 4.574 4.470 0.000 0.000 0.227 410 S C 2.107 176.376 174.600 -0.551 0.000 1.022 410 S CA 0.426 58.139 58.200 -0.812 0.000 0.958 410 S CB -0.135 62.298 63.200 -1.279 0.000 0.797 410 S HN 0.180 nan 8.310 nan 0.000 0.493 411 L N 0.943 121.951 121.223 -0.358 0.000 2.109 411 L HA -0.008 4.332 4.340 0.000 0.000 0.207 411 L C 2.633 179.317 176.870 -0.310 0.000 1.086 411 L CA 1.152 55.876 54.840 -0.192 0.000 0.760 411 L CB -0.458 41.534 42.059 -0.111 0.000 0.910 411 L HN 0.340 nan 8.230 nan 0.000 0.437 412 A N -1.361 121.160 122.820 -0.499 0.000 1.984 412 A HA -0.047 4.273 4.320 0.000 0.000 0.214 412 A C 1.417 178.554 177.584 -0.745 0.000 1.173 412 A CA 0.868 52.422 52.037 -0.804 0.000 0.673 412 A CB -0.183 18.139 19.000 -1.130 0.000 0.830 412 A HN 0.476 nan 8.150 nan 0.000 0.453 413 Y N -2.186 118.021 120.300 -0.155 0.000 2.563 413 Y HA 0.219 4.769 4.550 0.000 0.000 0.250 413 Y C 0.589 176.438 175.900 -0.084 0.000 1.126 413 Y CA -0.319 57.715 58.100 -0.110 0.000 1.231 413 Y CB 0.347 38.736 38.460 -0.117 0.000 1.288 413 Y HN 0.294 nan 8.280 nan 0.000 0.537 414 N N 1.100 119.799 118.700 -0.002 0.000 2.693 414 N HA -0.216 4.524 4.740 0.000 0.000 0.249 414 N C -0.886 174.614 175.510 -0.016 0.000 1.119 414 N CA 0.930 54.020 53.050 0.067 0.000 0.717 414 N CB -0.798 37.867 38.487 0.296 0.000 1.071 414 N HN 0.375 nan 8.380 nan 0.000 0.555 415 K N -0.039 120.226 120.400 -0.224 0.000 2.235 415 K HA 0.458 4.778 4.320 0.000 0.000 0.266 415 K C -0.625 175.733 176.600 -0.403 0.000 0.980 415 K CA -0.370 55.831 56.287 -0.143 0.000 0.849 415 K CB 0.907 33.369 32.500 -0.063 0.000 1.098 415 K HN -0.058 nan 8.250 nan 0.000 0.445 416 F N 0.526 120.429 119.950 -0.078 0.000 2.546 416 F HA 0.404 4.931 4.527 0.000 0.000 0.320 416 F C 0.603 176.384 175.800 -0.032 0.000 1.076 416 F CA -0.427 57.527 58.000 -0.076 0.000 0.928 416 F CB 2.149 41.095 39.000 -0.091 0.000 1.189 416 F HN 0.562 nan 8.300 nan 0.000 0.465 417 S N 1.143 116.941 115.700 0.164 0.000 2.705 417 S HA 0.442 4.912 4.470 0.000 0.000 0.280 417 S C 0.113 174.801 174.600 0.147 0.000 1.174 417 S CA -0.670 57.595 58.200 0.109 0.000 0.823 417 S CB 1.115 64.339 63.200 0.039 0.000 1.162 417 S HN 0.522 nan 8.310 nan 0.000 0.487 418 I N 1.302 121.946 120.570 0.124 0.000 2.493 418 I HA 0.022 4.192 4.170 0.000 0.000 0.254 418 I C 1.946 178.133 176.117 0.118 0.000 1.160 418 I CA 1.474 62.880 61.300 0.177 0.000 1.445 418 I CB -0.364 37.733 38.000 0.162 0.000 1.086 418 I HN 0.574 nan 8.210 nan 0.000 0.433 419 K N 0.114 120.545 120.400 0.053 0.000 2.217 419 K HA 0.007 4.327 4.320 0.000 0.000 0.202 419 K C 2.291 178.950 176.600 0.099 0.000 1.051 419 K CA 1.325 57.622 56.287 0.018 0.000 0.952 419 K CB -0.618 31.882 32.500 0.001 0.000 0.736 419 K HN 0.530 nan 8.250 nan 0.000 0.453 420 S N 0.990 116.760 115.700 0.116 0.000 2.406 420 S HA -0.094 4.376 4.470 0.000 0.000 0.228 420 S C 1.475 176.262 174.600 0.312 0.000 1.020 420 S CA 0.887 59.182 58.200 0.158 0.000 0.965 420 S CB -0.055 63.169 63.200 0.040 0.000 0.798 420 S HN 0.097 nan 8.310 nan 0.000 0.488 421 D N 1.661 122.257 120.400 0.327 0.000 2.144 421 D HA -0.015 4.625 4.640 0.000 0.000 0.200 421 D C 2.103 178.709 176.300 0.511 0.000 0.978 421 D CA 0.892 55.159 54.000 0.446 0.000 0.833 421 D CB -0.471 40.635 40.800 0.510 0.000 0.961 421 D HN 0.315 nan 8.370 nan 0.000 0.470 422 V N 0.909 120.937 119.914 0.190 0.000 2.332 422 V HA -0.214 3.906 4.120 0.000 0.000 0.248 422 V C 2.205 178.455 176.094 0.260 0.000 1.055 422 V CA 1.344 63.592 62.300 -0.088 0.000 1.038 422 V CB -0.456 31.134 31.823 -0.387 0.000 0.651 422 V HN 0.395 nan 8.190 nan 0.000 0.450 423 W N 1.085 122.490 121.300 0.176 0.000 2.335 423 W HA -0.268 4.392 4.660 0.000 0.000 0.311 423 W C 2.491 179.263 176.519 0.422 0.000 1.213 423 W CA 2.575 60.106 57.345 0.311 0.000 1.274 423 W CB -0.537 29.064 29.460 0.235 0.000 1.148 423 W HN 0.302 nan 8.180 nan 0.000 0.498 424 A N -0.120 123.132 122.820 0.719 0.000 1.933 424 A HA -0.228 4.092 4.320 0.000 0.000 0.218 424 A C 1.896 179.805 177.584 0.541 0.000 1.175 424 A CA 1.551 53.983 52.037 0.659 0.000 0.628 424 A CB -1.537 17.805 19.000 0.569 0.000 0.814 424 A HN 0.367 nan 8.150 nan 0.000 0.444 425 F N 1.207 121.369 119.950 0.353 0.000 2.171 425 F HA -0.029 4.498 4.527 0.000 0.000 0.300 425 F C 2.263 178.160 175.800 0.161 0.000 1.090 425 F CA 1.387 59.544 58.000 0.262 0.000 1.293 425 F CB -0.586 38.640 39.000 0.377 0.000 1.013 425 F HN 0.209 nan 8.300 nan 0.000 0.486 426 G N -0.136 108.746 108.800 0.137 0.000 2.442 426 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 426 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 426 G C 1.674 176.629 174.900 0.091 0.000 1.141 426 G CA 1.258 46.225 45.100 -0.223 0.000 0.763 426 G HN 0.343 nan 8.290 nan 0.000 0.554 427 V N 0.780 120.948 119.914 0.422 0.000 2.453 427 V HA -0.082 4.038 4.120 0.000 0.000 0.247 427 V C 2.617 178.887 176.094 0.294 0.000 1.048 427 V CA 1.390 63.909 62.300 0.365 0.000 1.049 427 V CB -0.472 31.428 31.823 0.128 0.000 0.672 427 V HN 0.351 nan 8.190 nan 0.000 0.457 428 L N 0.030 121.397 121.223 0.240 0.000 2.042 428 L HA -0.145 4.195 4.340 0.000 0.000 0.210 428 L C 2.187 179.010 176.870 -0.078 0.000 1.076 428 L CA 1.831 56.741 54.840 0.117 0.000 0.749 428 L CB -0.700 41.356 42.059 -0.005 0.000 0.893 428 L HN 0.204 nan 8.230 nan 0.000 0.432 429 L N -2.046 119.021 121.223 -0.261 0.000 2.079 429 L HA -0.264 4.076 4.340 0.000 0.000 0.210 429 L C 2.419 179.270 176.870 -0.032 0.000 1.081 429 L CA 1.848 56.534 54.840 -0.257 0.000 0.752 429 L CB -0.690 41.193 42.059 -0.293 0.000 0.896 429 L HN 0.511 nan 8.230 nan 0.000 0.433 430 W N 1.184 122.449 121.300 -0.058 0.000 2.388 430 W HA -0.177 4.483 4.660 0.000 0.000 0.294 430 W C 2.428 178.939 176.519 -0.014 0.000 1.212 430 W CA 1.483 58.835 57.345 0.012 0.000 1.271 430 W CB 0.081 29.607 29.460 0.108 0.000 1.126 430 W HN 0.092 nan 8.180 nan 0.000 0.535 431 E N 0.080 120.458 120.200 0.297 0.000 2.077 431 E HA -0.249 4.101 4.350 0.000 0.000 0.193 431 E C 2.070 178.636 176.600 -0.056 0.000 0.989 431 E CA 1.807 58.317 56.400 0.184 0.000 0.800 431 E CB -0.460 29.417 29.700 0.294 0.000 0.746 431 E HN 0.368 nan 8.360 nan 0.000 0.452 432 I N 1.072 121.572 120.570 -0.117 0.000 2.179 432 I HA -0.251 3.919 4.170 0.000 0.000 0.242 432 I C 2.538 178.415 176.117 -0.399 0.000 1.088 432 I CA 0.971 62.125 61.300 -0.243 0.000 1.357 432 I CB -0.287 37.571 38.000 -0.236 0.000 1.051 432 I HN 0.071 nan 8.210 nan 0.000 0.409 433 A N 0.448 123.066 122.820 -0.337 0.000 1.972 433 A HA -0.183 4.138 4.320 0.000 0.000 0.219 433 A C 2.220 179.569 177.584 -0.391 0.000 1.169 433 A CA 2.165 53.989 52.037 -0.355 0.000 0.635 433 A CB -0.956 17.873 19.000 -0.285 0.000 0.810 433 A HN 0.533 nan 8.150 nan 0.000 0.446 434 T N -6.601 107.674 114.554 -0.465 0.000 3.122 434 T HA 0.240 4.590 4.350 0.000 0.000 0.250 434 T C 0.277 174.945 174.700 -0.053 0.000 1.067 434 T CA 0.195 62.075 62.100 -0.367 0.000 0.966 434 T CB -0.650 67.759 68.868 -0.765 0.000 1.002 434 T HN 0.510 nan 8.240 nan 0.000 0.542 435 Y N 1.188 121.395 120.300 -0.155 0.000 3.589 435 Y HA -0.116 4.434 4.550 0.000 0.000 0.218 435 Y C 1.376 177.254 175.900 -0.036 0.000 1.234 435 Y CA 0.858 58.909 58.100 -0.082 0.000 1.576 435 Y CB -2.004 36.406 38.460 -0.083 0.000 1.487 435 Y HN 0.727 nan 8.280 nan 0.000 0.616 436 G N -0.862 107.973 108.800 0.059 0.000 2.140 436 G HA2 -0.280 3.680 3.960 0.000 0.000 0.211 436 G HA3 -0.280 3.680 3.960 0.000 0.000 0.211 436 G C 0.171 175.165 174.900 0.157 0.000 1.013 436 G CA -0.098 45.076 45.100 0.124 0.000 0.705 436 G HN 0.380 nan 8.290 nan 0.000 0.508 437 M N 0.940 120.615 119.600 0.124 0.000 2.226 437 M HA 0.354 4.834 4.480 0.000 0.000 0.324 437 M C 0.930 177.488 176.300 0.430 0.000 1.112 437 M CA 0.174 55.604 55.300 0.217 0.000 1.176 437 M CB 0.708 33.383 32.600 0.126 0.000 1.430 437 M HN 0.164 nan 8.290 nan 0.000 0.462 438 S N 3.250 119.172 115.700 0.369 0.000 2.528 438 S HA 0.293 4.763 4.470 0.000 0.000 0.277 438 S C -2.168 172.539 174.600 0.179 0.000 1.297 438 S CA -1.128 57.256 58.200 0.307 0.000 1.052 438 S CB 0.112 63.447 63.200 0.225 0.000 0.917 438 S HN 0.390 nan 8.310 nan 0.000 0.492 439 P HA 0.098 nan 4.420 nan 0.000 0.272 439 P C -0.825 176.203 177.300 -0.454 0.000 1.223 439 P CA -0.189 62.419 63.100 -0.820 0.000 0.784 439 P CB -0.084 31.067 31.700 -0.915 0.000 0.923 440 Y N -1.436 118.505 120.300 -0.598 0.000 3.001 440 Y HA -0.169 4.381 4.550 0.000 0.000 0.199 440 Y C -1.490 174.328 175.900 -0.137 0.000 1.320 440 Y CA -0.338 57.590 58.100 -0.288 0.000 0.974 440 Y CB -2.545 35.774 38.460 -0.235 0.000 1.291 440 Y HN 0.384 nan 8.280 nan 0.000 0.465 441 P HA 0.184 nan 4.420 nan 0.000 0.267 441 P C 1.209 178.551 177.300 0.070 0.000 1.205 441 P CA 1.608 64.754 63.100 0.077 0.000 0.765 441 P CB 1.377 33.151 31.700 0.123 0.000 0.828 442 G N 3.008 111.843 108.800 0.059 0.000 2.199 442 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 442 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 442 G C 0.104 175.015 174.900 0.018 0.000 0.982 442 G CA -0.209 44.915 45.100 0.040 0.000 0.632 442 G HN 0.515 nan 8.290 nan 0.000 0.529 443 I N 1.647 122.227 120.570 0.017 0.000 2.365 443 I HA 0.260 4.430 4.170 0.000 0.000 0.291 443 I C 0.134 176.232 176.117 -0.032 0.000 1.004 443 I CA -0.650 60.635 61.300 -0.026 0.000 1.311 443 I CB 1.238 39.213 38.000 -0.041 0.000 1.401 443 I HN 0.071 nan 8.210 nan 0.000 0.491 444 D N 8.195 128.567 120.400 -0.046 0.000 2.351 444 D HA 0.115 4.755 4.640 0.000 0.000 0.251 444 D C -1.679 174.585 176.300 -0.060 0.000 1.137 444 D CA -1.506 52.472 54.000 -0.037 0.000 0.879 444 D CB 1.947 42.729 40.800 -0.030 0.000 1.181 444 D HN 0.233 nan 8.370 nan 0.000 0.448 445 P HA -0.206 nan 4.420 nan 0.000 0.218 445 P C 1.396 178.667 177.300 -0.048 0.000 1.147 445 P CA 1.233 64.302 63.100 -0.050 0.000 0.827 445 P CB 0.105 31.803 31.700 -0.003 0.000 0.778 446 S N -1.755 113.923 115.700 -0.037 0.000 2.423 446 S HA -0.149 4.321 4.470 0.000 0.000 0.231 446 S C 1.800 176.381 174.600 -0.032 0.000 1.014 446 S CA 0.837 59.018 58.200 -0.030 0.000 0.965 446 S CB -0.771 62.413 63.200 -0.027 0.000 0.785 446 S HN 0.112 nan 8.310 nan 0.000 0.495 447 Q N 0.616 120.381 119.800 -0.059 0.000 2.402 447 Q HA 0.278 4.618 4.340 0.000 0.000 0.206 447 Q C 2.330 178.272 176.000 -0.097 0.000 0.919 447 Q CA 0.382 56.141 55.803 -0.074 0.000 0.923 447 Q CB -0.503 28.173 28.738 -0.104 0.000 1.048 447 Q HN 0.504 nan 8.270 nan 0.000 0.515 448 V N 0.802 120.638 119.914 -0.131 0.000 2.252 448 V HA -0.323 3.797 4.120 0.000 0.000 0.249 448 V C 2.073 178.112 176.094 -0.092 0.000 1.056 448 V CA 2.237 64.410 62.300 -0.212 0.000 1.022 448 V CB -0.795 30.840 31.823 -0.313 0.000 0.641 448 V HN 0.313 nan 8.190 nan 0.000 0.445 449 Y N 0.601 120.836 120.300 -0.109 0.000 2.128 449 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 449 Y C 2.727 178.634 175.900 0.011 0.000 1.154 449 Y CA 2.382 60.458 58.100 -0.039 0.000 1.149 449 Y CB -0.160 38.269 38.460 -0.053 0.000 0.976 449 Y HN 0.323 nan 8.280 nan 0.000 0.505 450 E N -0.007 120.238 120.200 0.074 0.000 2.047 450 E HA -0.206 4.144 4.350 0.000 0.000 0.191 450 E C 2.226 178.769 176.600 -0.095 0.000 0.987 450 E CA 1.339 57.733 56.400 -0.011 0.000 0.799 450 E CB -0.290 29.422 29.700 0.021 0.000 0.752 450 E HN 0.557 nan 8.360 nan 0.000 0.449 451 L N 0.649 121.821 121.223 -0.085 0.000 2.013 451 L HA -0.261 4.079 4.340 0.000 0.000 0.212 451 L C 2.634 179.520 176.870 0.027 0.000 1.073 451 L CA 1.152 55.955 54.840 -0.062 0.000 0.753 451 L CB -0.447 41.515 42.059 -0.161 0.000 0.890 451 L HN 0.243 nan 8.230 nan 0.000 0.432 452 L N -0.911 120.321 121.223 0.014 0.000 2.083 452 L HA -0.195 4.145 4.340 0.000 0.000 0.209 452 L C 2.746 179.577 176.870 -0.065 0.000 1.083 452 L CA 0.996 55.901 54.840 0.108 0.000 0.752 452 L CB -0.622 41.550 42.059 0.188 0.000 0.899 452 L HN 0.311 nan 8.230 nan 0.000 0.433 453 E N 0.895 120.880 120.200 -0.358 0.000 2.110 453 E HA -0.186 4.164 4.350 0.000 0.000 0.193 453 E C 1.394 177.668 176.600 -0.543 0.000 0.988 453 E CA 1.075 56.966 56.400 -0.848 0.000 0.804 453 E CB 0.157 29.481 29.700 -0.628 0.000 0.745 453 E HN 0.315 nan 8.360 nan 0.000 0.458 454 K N 1.288 121.529 120.400 -0.265 0.000 2.589 454 K HA -0.007 4.314 4.320 0.000 0.000 0.204 454 K C -0.224 176.329 176.600 -0.078 0.000 1.029 454 K CA 0.097 56.290 56.287 -0.156 0.000 1.177 454 K CB 0.132 32.581 32.500 -0.086 0.000 0.902 454 K HN 0.089 nan 8.250 nan 0.000 0.501 455 D N -0.290 120.053 120.400 -0.094 0.000 3.076 455 D HA -0.246 4.394 4.640 0.000 0.000 0.218 455 D C -0.308 176.032 176.300 0.067 0.000 1.156 455 D CA 0.798 54.792 54.000 -0.011 0.000 0.921 455 D CB -1.764 39.017 40.800 -0.032 0.000 1.113 455 D HN 0.435 nan 8.370 nan 0.000 0.418 456 Y N 1.579 121.872 120.300 -0.011 0.000 2.442 456 Y HA 0.291 4.841 4.550 0.000 0.000 0.330 456 Y C 0.551 176.474 175.900 0.038 0.000 1.129 456 Y CA 0.303 58.412 58.100 0.015 0.000 1.365 456 Y CB 0.475 38.936 38.460 0.002 0.000 1.233 456 Y HN -0.173 nan 8.280 nan 0.000 0.529 457 R N 6.168 126.297 120.500 -0.619 0.000 2.725 457 R HA 0.337 4.677 4.340 0.000 0.000 0.277 457 R C -0.816 175.070 176.300 -0.691 0.000 0.987 457 R CA -1.178 54.631 56.100 -0.484 0.000 0.901 457 R CB 1.774 32.006 30.300 -0.113 0.000 1.207 457 R HN 0.862 nan 8.270 nan 0.000 0.463 458 M N 1.722 120.967 119.600 -0.591 0.000 2.250 458 M HA 0.015 4.495 4.480 0.000 0.000 0.337 458 M C 0.727 177.055 176.300 0.046 0.000 1.161 458 M CA 1.000 56.062 55.300 -0.396 0.000 1.088 458 M CB 0.202 32.370 32.600 -0.720 0.000 1.639 458 M HN 0.255 nan 8.290 nan 0.000 0.447 459 E N 1.644 121.868 120.200 0.039 0.000 2.408 459 E HA 0.046 4.396 4.350 0.000 0.000 0.259 459 E C -0.020 176.536 176.600 -0.074 0.000 1.110 459 E CA -0.213 56.202 56.400 0.024 0.000 0.929 459 E CB 0.573 30.272 29.700 -0.002 0.000 0.971 459 E HN 0.431 nan 8.360 nan 0.000 0.438 460 R N 2.782 122.862 120.500 -0.700 0.000 2.458 460 R HA 0.051 4.391 4.340 0.000 0.000 0.303 460 R C -2.191 173.924 176.300 -0.308 0.000 1.013 460 R CA -1.129 54.409 56.100 -0.937 0.000 1.026 460 R CB 0.084 29.699 30.300 -1.141 0.000 0.948 460 R HN 0.182 nan 8.270 nan 0.000 0.417 461 P HA -0.054 nan 4.420 nan 0.000 0.269 461 P C -0.965 176.240 177.300 -0.159 0.000 1.215 461 P CA -0.157 62.827 63.100 -0.194 0.000 0.780 461 P CB 0.504 31.978 31.700 -0.378 0.000 0.898 462 E N 1.008 121.137 120.200 -0.118 0.000 2.417 462 E HA 0.171 4.521 4.350 0.000 0.000 0.261 462 E C 1.045 177.604 176.600 -0.070 0.000 1.000 462 E CA 0.872 57.223 56.400 -0.081 0.000 0.919 462 E CB -0.532 29.134 29.700 -0.057 0.000 0.955 462 E HN 0.750 nan 8.360 nan 0.000 0.455 463 G N 3.323 112.091 108.800 -0.054 0.000 2.199 463 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 463 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 463 G C 0.328 175.208 174.900 -0.033 0.000 0.982 463 G CA 0.067 45.150 45.100 -0.030 0.000 0.632 463 G HN 0.727 nan 8.290 nan 0.000 0.529 464 C N 3.392 122.654 119.300 -0.063 0.000 2.566 464 C HA 0.603 5.063 4.460 0.000 0.000 0.393 464 C C -1.101 173.874 174.990 -0.024 0.000 1.309 464 C CA -1.691 57.297 59.018 -0.051 0.000 1.801 464 C CB -0.085 27.608 27.740 -0.078 0.000 2.493 464 C HN 0.396 nan 8.230 nan 0.000 0.575 465 P HA 0.087 nan 4.420 nan 0.000 0.267 465 P C 0.521 177.836 177.300 0.025 0.000 1.200 465 P CA 0.426 63.529 63.100 0.006 0.000 0.772 465 P CB 0.522 32.227 31.700 0.009 0.000 0.855 466 E N 2.918 123.130 120.200 0.021 0.000 2.118 466 E HA -0.226 4.124 4.350 0.000 0.000 0.195 466 E C 1.318 177.943 176.600 0.041 0.000 0.992 466 E CA 1.815 58.248 56.400 0.054 0.000 0.804 466 E CB -0.303 29.415 29.700 0.030 0.000 0.741 466 E HN 0.317 nan 8.360 nan 0.000 0.458 467 K N -0.571 119.821 120.400 -0.015 0.000 2.148 467 K HA -0.061 4.259 4.320 0.000 0.000 0.204 467 K C 2.062 178.592 176.600 -0.117 0.000 1.050 467 K CA 1.172 57.416 56.287 -0.072 0.000 0.942 467 K CB 0.013 32.457 32.500 -0.095 0.000 0.724 467 K HN 0.040 nan 8.250 nan 0.000 0.446 468 V N 0.367 120.238 119.914 -0.072 0.000 2.307 468 V HA -0.250 3.870 4.120 0.000 0.000 0.245 468 V C 1.989 178.080 176.094 -0.005 0.000 1.045 468 V CA 1.568 63.838 62.300 -0.051 0.000 1.024 468 V CB -0.525 31.336 31.823 0.062 0.000 0.651 468 V HN 0.271 nan 8.190 nan 0.000 0.449 469 Y N 1.197 121.442 120.300 -0.092 0.000 2.293 469 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 469 Y C 2.458 178.273 175.900 -0.140 0.000 1.137 469 Y CA 1.717 59.754 58.100 -0.105 0.000 1.202 469 Y CB -0.212 38.216 38.460 -0.052 0.000 0.990 469 Y HN 0.379 nan 8.280 nan 0.000 0.537 470 E N -0.049 120.049 120.200 -0.169 0.000 2.085 470 E HA -0.242 4.108 4.350 0.000 0.000 0.194 470 E C 2.176 178.603 176.600 -0.289 0.000 0.994 470 E CA 1.637 57.897 56.400 -0.234 0.000 0.801 470 E CB -0.331 29.293 29.700 -0.127 0.000 0.743 470 E HN 0.473 nan 8.360 nan 0.000 0.453 471 L N 0.147 121.220 121.223 -0.250 0.000 2.093 471 L HA -0.178 4.162 4.340 0.000 0.000 0.208 471 L C 2.528 179.197 176.870 -0.334 0.000 1.085 471 L CA 0.870 55.577 54.840 -0.222 0.000 0.755 471 L CB -0.210 41.756 42.059 -0.156 0.000 0.904 471 L HN 0.231 nan 8.230 nan 0.000 0.435 472 M N -1.070 118.239 119.600 -0.484 0.000 2.080 472 M HA -0.227 4.253 4.480 0.000 0.000 0.260 472 M C 2.410 177.923 176.300 -1.311 0.000 1.068 472 M CA 1.651 56.363 55.300 -0.980 0.000 1.109 472 M CB -0.385 31.617 32.600 -0.996 0.000 1.342 472 M HN 0.155 nan 8.290 nan 0.000 0.405 473 R N -0.037 119.928 120.500 -0.891 0.000 2.115 473 R HA 0.008 4.348 4.340 0.000 0.000 0.230 473 R C 2.200 178.306 176.300 -0.323 0.000 1.111 473 R CA 1.439 57.220 56.100 -0.531 0.000 0.976 473 R CB -0.937 29.075 30.300 -0.481 0.000 0.870 473 R HN 0.413 nan 8.270 nan 0.000 0.445 474 A N 0.496 123.126 122.820 -0.317 0.000 1.898 474 A HA -0.152 4.168 4.320 0.000 0.000 0.216 474 A C 2.495 179.971 177.584 -0.179 0.000 1.181 474 A CA 1.419 53.343 52.037 -0.188 0.000 0.620 474 A CB -0.782 18.122 19.000 -0.160 0.000 0.819 474 A HN 0.386 nan 8.150 nan 0.000 0.442 475 C N -2.290 116.824 119.300 -0.310 0.000 2.419 475 C HA -0.094 4.366 4.460 0.000 0.000 0.281 475 C C 1.513 176.370 174.990 -0.222 0.000 1.336 475 C CA -0.071 58.783 59.018 -0.273 0.000 1.770 475 C CB -1.462 26.054 27.740 -0.374 0.000 1.929 475 C HN 0.810 nan 8.230 nan 0.000 0.509 476 W N 0.663 121.706 121.300 -0.428 0.000 3.194 476 W HA 0.292 4.952 4.660 0.000 0.000 0.408 476 W C 0.522 176.937 176.519 -0.173 0.000 1.072 476 W CA -0.603 56.256 57.345 -0.810 0.000 1.953 476 W CB -1.080 27.834 29.460 -0.911 0.000 1.091 476 W HN 0.370 nan 8.180 nan 0.000 0.699 477 Q N 0.333 120.253 119.800 0.199 0.000 2.330 477 Q HA -0.130 4.210 4.340 0.000 0.000 0.279 477 Q C 1.485 177.761 176.000 0.460 0.000 1.024 477 Q CA 0.246 56.213 55.803 0.273 0.000 0.900 477 Q CB 0.939 29.770 28.738 0.156 0.000 1.221 477 Q HN 0.370 nan 8.270 nan 0.000 0.396 478 W N 3.953 125.403 121.300 0.249 0.000 2.335 478 W HA -0.180 4.480 4.660 0.000 0.000 0.311 478 W C 0.339 176.940 176.519 0.137 0.000 1.213 478 W CA 0.988 58.456 57.345 0.204 0.000 1.274 478 W CB 0.256 29.777 29.460 0.102 0.000 1.148 478 W HN 0.580 nan 8.180 nan 0.000 0.498 479 N N 1.558 120.371 118.700 0.190 0.000 2.411 479 N HA 0.064 4.804 4.740 0.000 0.000 0.259 479 N C -1.518 174.013 175.510 0.035 0.000 1.103 479 N CA -1.707 51.376 53.050 0.054 0.000 0.954 479 N CB 1.129 39.691 38.487 0.124 0.000 1.085 479 N HN -0.134 nan 8.380 nan 0.000 0.485 480 P HA -0.209 nan 4.420 nan 0.000 0.217 480 P C 0.984 178.288 177.300 0.007 0.000 1.151 480 P CA 1.375 64.472 63.100 -0.004 0.000 0.849 480 P CB 0.034 31.704 31.700 -0.050 0.000 0.787 481 S N -1.379 114.322 115.700 0.003 0.000 2.481 481 S HA -0.102 4.368 4.470 0.000 0.000 0.231 481 S C 1.543 176.148 174.600 0.009 0.000 0.996 481 S CA 0.942 59.143 58.200 0.001 0.000 0.942 481 S CB -0.903 62.298 63.200 0.001 0.000 0.768 481 S HN 0.037 nan 8.310 nan 0.000 0.520 482 D N 1.477 121.895 120.400 0.029 0.000 2.323 482 D HA 0.111 4.751 4.640 0.000 0.000 0.209 482 D C 0.665 176.975 176.300 0.016 0.000 0.973 482 D CA 0.309 54.328 54.000 0.031 0.000 0.874 482 D CB -0.047 40.790 40.800 0.061 0.000 0.930 482 D HN 0.510 nan 8.370 nan 0.000 0.521 483 R N 1.637 122.147 120.500 0.016 0.000 2.594 483 R HA 0.208 4.548 4.340 0.000 0.000 0.272 483 R C -2.118 174.145 176.300 -0.061 0.000 1.074 483 R CA -1.106 54.985 56.100 -0.015 0.000 1.105 483 R CB 0.130 30.436 30.300 0.010 0.000 1.008 483 R HN 0.041 nan 8.270 nan 0.000 0.472 484 P HA 0.011 nan 4.420 nan 0.000 0.274 484 P C -0.582 176.617 177.300 -0.167 0.000 1.237 484 P CA -0.428 62.611 63.100 -0.103 0.000 0.793 484 P CB 0.959 32.603 31.700 -0.093 0.000 0.977 485 S N 0.292 115.918 115.700 -0.122 0.000 2.614 485 S HA 0.191 4.661 4.470 0.000 0.000 0.265 485 S C 0.995 175.506 174.600 -0.148 0.000 1.303 485 S CA -0.284 57.835 58.200 -0.135 0.000 1.000 485 S CB -0.157 63.022 63.200 -0.035 0.000 0.935 485 S HN 0.216 nan 8.310 nan 0.000 0.551 486 F N 0.891 120.805 119.950 -0.060 0.000 2.293 486 F HA 0.092 4.619 4.527 0.000 0.000 0.300 486 F C 2.660 178.436 175.800 -0.040 0.000 1.086 486 F CA 0.841 58.773 58.000 -0.112 0.000 1.375 486 F CB -1.166 37.741 39.000 -0.156 0.000 1.045 486 F HN 0.788 nan 8.300 nan 0.000 0.516 487 A N -0.143 122.772 122.820 0.159 0.000 1.902 487 A HA -0.198 4.122 4.320 0.000 0.000 0.217 487 A C 2.174 179.841 177.584 0.138 0.000 1.181 487 A CA 1.810 53.930 52.037 0.138 0.000 0.623 487 A CB -0.672 18.382 19.000 0.090 0.000 0.818 487 A HN 0.406 nan 8.150 nan 0.000 0.443 488 E N -0.448 119.799 120.200 0.077 0.000 2.072 488 E HA -0.104 4.246 4.350 0.000 0.000 0.191 488 E C 1.898 178.535 176.600 0.063 0.000 0.985 488 E CA 1.057 57.486 56.400 0.047 0.000 0.801 488 E CB -0.248 29.453 29.700 0.002 0.000 0.750 488 E HN 0.694 nan 8.360 nan 0.000 0.452 489 I N 0.898 121.518 120.570 0.084 0.000 2.142 489 I HA -0.307 3.863 4.170 0.000 0.000 0.240 489 I C 2.740 179.030 176.117 0.289 0.000 1.078 489 I CA 1.291 62.691 61.300 0.166 0.000 1.343 489 I CB -0.464 37.605 38.000 0.115 0.000 1.046 489 I HN 0.268 nan 8.210 nan 0.000 0.405 490 H N 0.838 120.002 119.070 0.156 0.000 2.352 490 H HA -0.247 4.309 4.556 0.000 0.000 0.299 490 H C 2.210 177.638 175.328 0.165 0.000 1.097 490 H CA 2.124 58.266 56.048 0.156 0.000 1.311 490 H CB 0.152 29.961 29.762 0.079 0.000 1.377 490 H HN 0.280 nan 8.280 nan 0.000 0.504 491 Q N 0.946 120.771 119.800 0.042 0.000 2.084 491 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 491 Q C 2.424 178.402 176.000 -0.037 0.000 0.978 491 Q CA 2.078 57.868 55.803 -0.022 0.000 0.844 491 Q CB -0.606 28.161 28.738 0.047 0.000 0.898 491 Q HN 0.515 nan 8.270 nan 0.000 0.426 492 A N -0.745 122.062 122.820 -0.021 0.000 1.877 492 A HA -0.123 4.197 4.320 0.000 0.000 0.216 492 A C 1.904 179.405 177.584 -0.139 0.000 1.186 492 A CA 1.439 53.413 52.037 -0.105 0.000 0.620 492 A CB -0.910 17.984 19.000 -0.176 0.000 0.822 492 A HN 0.464 nan 8.150 nan 0.000 0.443 493 F N -0.183 119.762 119.950 -0.007 0.000 2.259 493 F HA -0.040 4.487 4.527 0.000 0.000 0.298 493 F C 2.317 178.136 175.800 0.032 0.000 1.088 493 F CA 1.480 59.496 58.000 0.026 0.000 1.358 493 F CB -0.197 38.837 39.000 0.057 0.000 1.040 493 F HN 0.369 nan 8.300 nan 0.000 0.505 494 E N -0.216 120.031 120.200 0.078 0.000 2.051 494 E HA -0.181 4.169 4.350 0.000 0.000 0.192 494 E C 2.023 178.700 176.600 0.128 0.000 0.991 494 E CA 1.827 58.265 56.400 0.064 0.000 0.799 494 E CB -0.042 29.564 29.700 -0.157 0.000 0.748 494 E HN 0.267 nan 8.360 nan 0.000 0.449 495 T N 0.861 115.443 114.554 0.047 0.000 2.708 495 T HA -0.175 4.175 4.350 0.000 0.000 0.266 495 T C 1.891 176.611 174.700 0.034 0.000 1.037 495 T CA 1.561 63.676 62.100 0.025 0.000 1.146 495 T CB -0.165 68.695 68.868 -0.013 0.000 0.865 495 T HN 0.197 nan 8.240 nan 0.000 0.435 496 M N 0.072 119.696 119.600 0.039 0.000 2.117 496 M HA -0.026 4.454 4.480 0.000 0.000 0.262 496 M C 2.131 178.508 176.300 0.128 0.000 1.065 496 M CA 1.625 56.955 55.300 0.049 0.000 1.114 496 M CB -0.482 32.124 32.600 0.010 0.000 1.361 496 M HN 0.232 nan 8.290 nan 0.000 0.408 497 F N 1.352 121.346 119.950 0.072 0.000 2.134 497 F HA -0.232 4.295 4.527 0.000 0.000 0.299 497 F C 2.298 178.126 175.800 0.047 0.000 1.097 497 F CA 1.775 59.829 58.000 0.090 0.000 1.264 497 F CB -0.430 38.659 39.000 0.147 0.000 1.001 497 F HN 0.137 nan 8.300 nan 0.000 0.479 498 Q N -0.202 119.523 119.800 -0.125 0.000 2.224 498 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 498 Q C 1.838 177.728 176.000 -0.182 0.000 0.970 498 Q CA 1.644 57.309 55.803 -0.230 0.000 0.865 498 Q CB -0.186 28.520 28.738 -0.054 0.000 0.922 498 Q HN 0.576 nan 8.270 nan 0.000 0.445 499 E N 0.103 120.241 120.200 -0.104 0.000 2.478 499 E HA 0.032 4.382 4.350 0.000 0.000 0.194 499 E C 0.181 176.729 176.600 -0.085 0.000 1.045 499 E CA -0.221 56.132 56.400 -0.079 0.000 0.868 499 E CB 0.469 30.143 29.700 -0.043 0.000 0.885 499 E HN -0.033 nan 8.360 nan 0.000 0.505 500 S N 1.061 116.693 115.700 -0.113 0.000 2.565 500 S HA 0.161 4.631 4.470 0.000 0.000 0.274 500 S C 0.211 174.749 174.600 -0.103 0.000 1.309 500 S CA -0.719 57.433 58.200 -0.079 0.000 1.043 500 S CB 0.844 64.027 63.200 -0.029 0.000 0.939 500 S HN 0.207 nan 8.310 nan 0.000 0.504 501 S N 4.031 119.696 115.700 -0.059 0.000 2.614 501 S HA 0.276 4.746 4.470 0.000 0.000 0.265 501 S C 1.076 175.653 174.600 -0.039 0.000 1.303 501 S CA -0.505 57.663 58.200 -0.052 0.000 1.000 501 S CB 0.348 63.529 63.200 -0.032 0.000 0.935 501 S HN 0.857 nan 8.310 nan 0.000 0.551 502 I N -0.833 119.716 120.570 -0.035 0.000 3.861 502 I HA 0.271 4.441 4.170 0.000 0.000 0.329 502 I C 0.725 176.844 176.117 0.004 0.000 1.321 502 I CA -0.526 60.766 61.300 -0.014 0.000 1.126 502 I CB -0.310 37.678 38.000 -0.019 0.000 1.018 502 I HN 0.532 nan 8.210 nan 0.000 0.407 503 S N 2.901 118.601 115.700 0.000 0.000 2.558 503 S HA -0.093 4.377 4.470 0.000 0.000 0.293 503 S C 1.129 175.737 174.600 0.013 0.000 1.292 503 S CA 0.450 58.652 58.200 0.004 0.000 1.063 503 S CB 0.275 63.475 63.200 0.000 0.000 0.831 503 S HN 0.689 nan 8.310 nan 0.000 0.499 504 D N 2.160 122.567 120.400 0.012 0.000 2.340 504 D HA 0.182 4.822 4.640 0.000 0.000 0.220 504 D C 0.802 177.106 176.300 0.007 0.000 1.039 504 D CA 0.779 54.788 54.000 0.014 0.000 0.866 504 D CB -0.454 40.354 40.800 0.014 0.000 0.913 504 D HN 0.662 nan 8.370 nan 0.000 0.523 505 E N 0.000 120.203 120.200 0.004 0.000 2.725 505 E HA 0.000 4.350 4.350 0.000 0.000 0.291 505 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 505 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 505 E HN 0.000 nan 8.360 nan 0.000 0.440