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 2gxa_1_F DATA FIRST_RESID 308 DATA SEQUENCE TEKFDFGTMV QWAYDHKYAE ESKIAYEYAL AAGSDSNARA FLATNSQAKH DATA SEQUENCE VKDCATMVRH YLRAETQALS MPAYIKARCK LATGEGSWKS ILTFFNYQNI DATA SEQUENCE ELITFINALK LWLKGIPKKN CLAFIGPPNT GKSMLCNSLI HFLGGSVLSF DATA SEQUENCE ANHKSHFWLA SLADTRAALV DDATHACWRY FDTYLRNALD GYPVSIDRKH DATA SEQUENCE KAAVQIKAPP LLVTSNIDVQ AEDRYLYLHS RVQTFRFEQP CTDESGEQPF DATA SEQUENCE NITDADWKSF FVRLWGRLDL 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 308 T HA 0.000 nan 4.350 nan 0.000 0.228 308 T C 0.000 174.720 174.700 0.033 0.000 1.109 308 T CA 0.000 62.117 62.100 0.028 0.000 1.349 308 T CB 0.000 68.878 68.868 0.017 0.000 0.612 309 E N 1.019 121.247 120.200 0.047 0.000 3.385 309 E HA 0.678 5.028 4.350 -0.001 0.000 0.206 309 E C 0.379 177.017 176.600 0.064 0.000 0.997 309 E CA 0.827 57.255 56.400 0.046 0.000 1.278 309 E CB -0.789 28.934 29.700 0.039 0.000 1.165 309 E HN 1.840 nan 8.360 nan 0.000 0.452 310 K N 0.102 120.547 120.400 0.075 0.000 4.901 310 K HA -0.071 4.249 4.320 -0.001 0.000 0.477 310 K C -0.003 176.667 176.600 0.116 0.000 1.116 310 K CA 0.668 57.009 56.287 0.091 0.000 1.104 310 K CB -2.465 30.066 32.500 0.051 0.000 1.914 310 K HN 1.530 nan 8.250 nan 0.000 0.297 311 F N 2.390 122.365 119.950 0.042 0.000 2.623 311 F HA 0.365 4.891 4.527 -0.001 0.000 0.383 311 F C 0.570 176.407 175.800 0.061 0.000 1.077 311 F CA 0.221 58.256 58.000 0.059 0.000 1.268 311 F CB 0.803 39.837 39.000 0.057 0.000 1.053 311 F HN 0.694 nan 8.300 nan 0.000 0.571 312 D N 6.377 126.375 120.400 -0.671 0.000 2.427 312 D HA 0.119 4.758 4.640 -0.001 0.000 0.226 312 D C 0.674 176.431 176.300 -0.905 0.000 1.076 312 D CA -0.474 53.138 54.000 -0.647 0.000 0.849 312 D CB 0.259 40.918 40.800 -0.235 0.000 1.052 312 D HN 0.424 nan 8.370 nan 0.000 0.515 313 F N 3.939 123.204 119.950 -1.141 0.000 2.015 313 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 313 F C 2.265 177.965 175.800 -0.168 0.000 1.141 313 F CA 2.545 60.223 58.000 -0.535 0.000 1.192 313 F CB -0.754 38.142 39.000 -0.172 0.000 0.957 313 F HN 0.497 nan 8.300 nan 0.000 0.491 314 G N -0.854 107.876 108.800 -0.116 0.000 2.656 314 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.223 314 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.223 314 G C 1.614 176.421 174.900 -0.155 0.000 1.130 314 G CA 1.891 46.914 45.100 -0.129 0.000 0.758 314 G HN 0.477 nan 8.290 nan 0.000 0.608 315 T N 0.500 114.978 114.554 -0.126 0.000 2.674 315 T HA -0.161 4.188 4.350 -0.001 0.000 0.265 315 T C 2.259 176.965 174.700 0.009 0.000 1.039 315 T CA 1.560 63.642 62.100 -0.029 0.000 1.150 315 T CB -0.254 68.622 68.868 0.013 0.000 0.864 315 T HN 0.328 nan 8.240 nan 0.000 0.427 316 M N 0.996 120.554 119.600 -0.070 0.000 2.080 316 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 316 M C 2.167 178.419 176.300 -0.081 0.000 1.068 316 M CA 1.583 56.767 55.300 -0.193 0.000 1.109 316 M CB -0.411 31.972 32.600 -0.362 0.000 1.342 316 M HN 0.099 nan 8.290 nan 0.000 0.405 317 V N 0.683 120.438 119.914 -0.265 0.000 2.231 317 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 317 V C 2.496 178.623 176.094 0.054 0.000 1.054 317 V CA 2.032 64.237 62.300 -0.158 0.000 1.015 317 V CB -1.145 30.538 31.823 -0.234 0.000 0.638 317 V HN 0.552 nan 8.190 nan 0.000 0.444 318 Q N -1.157 118.667 119.800 0.040 0.000 2.047 318 Q HA -0.312 4.027 4.340 -0.001 0.000 0.211 318 Q C 1.930 178.015 176.000 0.142 0.000 1.005 318 Q CA 2.848 58.696 55.803 0.074 0.000 0.866 318 Q CB -0.708 28.053 28.738 0.038 0.000 0.938 318 Q HN 0.825 nan 8.270 nan 0.000 0.414 319 W N 0.708 122.003 121.300 -0.009 0.000 2.289 319 W HA -0.346 4.314 4.660 -0.001 0.000 0.331 319 W C 2.340 178.885 176.519 0.043 0.000 1.283 319 W CA 3.176 60.542 57.345 0.035 0.000 1.252 319 W CB -0.934 28.599 29.460 0.123 0.000 1.153 319 W HN 0.216 nan 8.180 nan 0.000 0.467 320 A N -0.347 122.507 122.820 0.056 0.000 1.869 320 A HA -0.356 3.964 4.320 -0.001 0.000 0.218 320 A C 2.003 179.459 177.584 -0.213 0.000 1.203 320 A CA 2.231 54.159 52.037 -0.183 0.000 0.638 320 A CB -1.981 17.083 19.000 0.106 0.000 0.831 320 A HN 0.696 nan 8.150 nan 0.000 0.450 321 Y N 1.114 121.333 120.300 -0.134 0.000 2.193 321 Y HA -0.268 4.282 4.550 -0.001 0.000 0.285 321 Y C 1.962 177.723 175.900 -0.232 0.000 1.166 321 Y CA 2.178 60.214 58.100 -0.107 0.000 1.181 321 Y CB -0.214 38.249 38.460 0.005 0.000 0.976 321 Y HN 0.399 nan 8.280 nan 0.000 0.520 322 D N -1.042 119.251 120.400 -0.179 0.000 2.117 322 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 322 D C 1.487 177.389 176.300 -0.663 0.000 0.987 322 D CA 1.537 55.306 54.000 -0.384 0.000 0.829 322 D CB -0.421 40.115 40.800 -0.441 0.000 0.961 322 D HN 0.562 nan 8.370 nan 0.000 0.460 323 H N 0.590 119.213 119.070 -0.746 0.000 2.536 323 H HA 0.151 4.706 4.556 -0.001 0.000 0.276 323 H C 0.433 175.214 175.328 -0.911 0.000 1.019 323 H CA 0.163 55.596 56.048 -1.024 0.000 1.159 323 H CB 0.276 28.881 29.762 -1.930 0.000 1.373 323 H HN 0.147 nan 8.280 nan 0.000 0.584 324 K N 0.262 120.332 120.400 -0.551 0.000 3.016 324 K HA -0.221 4.098 4.320 -0.001 0.000 0.262 324 K C -0.790 175.730 176.600 -0.133 0.000 1.043 324 K CA 0.426 56.499 56.287 -0.356 0.000 0.761 324 K CB -1.791 30.547 32.500 -0.271 0.000 1.230 324 K HN 0.520 nan 8.250 nan 0.000 0.485 325 Y N -0.162 120.023 120.300 -0.190 0.000 2.539 325 Y HA 0.176 4.726 4.550 -0.001 0.000 0.352 325 Y C 1.390 177.242 175.900 -0.081 0.000 1.004 325 Y CA -0.483 57.532 58.100 -0.142 0.000 1.278 325 Y CB 0.866 39.188 38.460 -0.230 0.000 1.136 325 Y HN 0.230 nan 8.280 nan 0.000 0.528 326 A N 2.854 125.742 122.820 0.112 0.000 2.324 326 A HA 0.079 4.398 4.320 -0.001 0.000 0.220 326 A C 0.271 177.887 177.584 0.053 0.000 1.209 326 A CA -0.319 51.756 52.037 0.064 0.000 0.918 326 A CB 0.082 19.101 19.000 0.031 0.000 0.959 326 A HN 0.773 nan 8.150 nan 0.000 0.507 327 E N 0.382 120.611 120.200 0.049 0.000 2.156 327 E HA 0.409 4.758 4.350 -0.001 0.000 0.279 327 E C -0.314 176.313 176.600 0.045 0.000 0.965 327 E CA -0.603 55.817 56.400 0.033 0.000 0.789 327 E CB 1.140 30.848 29.700 0.013 0.000 1.098 327 E HN 0.312 nan 8.360 nan 0.000 0.397 328 E N 1.895 122.129 120.200 0.056 0.000 2.103 328 E HA -0.385 3.965 4.350 -0.001 0.000 0.229 328 E C 1.736 178.381 176.600 0.075 0.000 1.061 328 E CA 2.294 58.742 56.400 0.079 0.000 0.916 328 E CB -0.341 29.402 29.700 0.071 0.000 0.806 328 E HN 0.668 nan 8.360 nan 0.000 0.489 329 S N 0.365 116.094 115.700 0.049 0.000 2.426 329 S HA -0.395 4.074 4.470 -0.001 0.000 0.253 329 S C 1.901 176.532 174.600 0.052 0.000 1.104 329 S CA 2.452 60.674 58.200 0.037 0.000 1.158 329 S CB -0.263 62.935 63.200 -0.004 0.000 1.043 329 S HN 0.265 nan 8.310 nan 0.000 0.443 330 K N 0.182 120.591 120.400 0.015 0.000 1.991 330 K HA 0.042 4.362 4.320 -0.001 0.000 0.207 330 K C 2.183 178.803 176.600 0.033 0.000 1.045 330 K CA 1.509 57.779 56.287 -0.027 0.000 0.937 330 K CB -0.424 31.963 32.500 -0.189 0.000 0.720 330 K HN 0.480 nan 8.250 nan 0.000 0.438 331 I N 1.350 121.960 120.570 0.066 0.000 2.094 331 I HA -0.433 3.737 4.170 -0.001 0.000 0.236 331 I C 2.451 178.708 176.117 0.235 0.000 1.016 331 I CA 1.670 63.113 61.300 0.239 0.000 1.294 331 I CB -0.710 37.411 38.000 0.203 0.000 1.006 331 I HN 0.402 nan 8.210 nan 0.000 0.397 332 A N 0.187 123.108 122.820 0.167 0.000 1.859 332 A HA -0.357 3.962 4.320 -0.001 0.000 0.218 332 A C 2.226 179.932 177.584 0.203 0.000 1.242 332 A CA 2.525 54.670 52.037 0.181 0.000 0.661 332 A CB -1.543 17.588 19.000 0.218 0.000 0.842 332 A HN 0.565 nan 8.150 nan 0.000 0.455 333 Y N 0.476 120.821 120.300 0.076 0.000 1.993 333 Y HA -0.301 4.248 4.550 -0.001 0.000 0.267 333 Y C 2.448 178.388 175.900 0.065 0.000 1.155 333 Y CA 2.794 60.925 58.100 0.052 0.000 1.105 333 Y CB -0.836 37.630 38.460 0.011 0.000 0.960 333 Y HN 0.448 nan 8.280 nan 0.000 0.486 334 E N -0.699 119.524 120.200 0.038 0.000 2.114 334 E HA -0.293 4.057 4.350 -0.001 0.000 0.199 334 E C 2.111 178.778 176.600 0.113 0.000 1.008 334 E CA 1.963 58.381 56.400 0.030 0.000 0.810 334 E CB -0.880 28.910 29.700 0.149 0.000 0.739 334 E HN 0.656 nan 8.360 nan 0.000 0.456 335 Y N 0.027 120.263 120.300 -0.106 0.000 2.133 335 Y HA -0.104 4.445 4.550 -0.001 0.000 0.287 335 Y C 2.171 177.826 175.900 -0.408 0.000 1.134 335 Y CA 1.513 59.226 58.100 -0.645 0.000 1.133 335 Y CB -0.937 36.989 38.460 -0.889 0.000 0.987 335 Y HN 0.103 nan 8.280 nan 0.000 0.502 336 A N -0.219 122.498 122.820 -0.171 0.000 2.084 336 A HA -0.182 4.137 4.320 -0.001 0.000 0.221 336 A C 2.339 179.795 177.584 -0.213 0.000 1.161 336 A CA 1.719 53.676 52.037 -0.134 0.000 0.653 336 A CB -1.055 17.957 19.000 0.019 0.000 0.802 336 A HN 0.559 nan 8.150 nan 0.000 0.457 337 L N -1.189 119.869 121.223 -0.274 0.000 2.023 337 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 337 L C 2.865 179.603 176.870 -0.219 0.000 1.073 337 L CA 0.960 55.644 54.840 -0.259 0.000 0.745 337 L CB -0.495 41.372 42.059 -0.320 0.000 0.900 337 L HN 0.396 nan 8.230 nan 0.000 0.435 338 A N -0.076 122.588 122.820 -0.260 0.000 2.259 338 A HA -0.040 4.279 4.320 -0.001 0.000 0.212 338 A C 2.285 179.661 177.584 -0.346 0.000 1.178 338 A CA 1.130 53.003 52.037 -0.273 0.000 0.734 338 A CB -0.593 18.203 19.000 -0.341 0.000 0.774 338 A HN 0.433 nan 8.150 nan 0.000 0.481 339 A N -0.445 122.175 122.820 -0.333 0.000 2.015 339 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 339 A C 2.266 179.749 177.584 -0.167 0.000 1.163 339 A CA 1.573 53.447 52.037 -0.272 0.000 0.646 339 A CB -0.982 17.901 19.000 -0.194 0.000 0.806 339 A HN 0.666 nan 8.150 nan 0.000 0.448 340 G N -0.067 108.653 108.800 -0.134 0.000 2.418 340 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.217 340 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.217 340 G C 1.199 176.054 174.900 -0.076 0.000 1.158 340 G CA 1.414 46.462 45.100 -0.087 0.000 0.771 340 G HN 1.074 nan 8.290 nan 0.000 0.545 341 S N -0.657 114.992 115.700 -0.086 0.000 2.384 341 S HA 0.437 4.907 4.470 -0.001 0.000 0.227 341 S C -0.915 173.638 174.600 -0.077 0.000 1.257 341 S CA -0.611 57.552 58.200 -0.062 0.000 1.249 341 S CB 0.710 63.889 63.200 -0.035 0.000 1.018 341 S HN 0.148 nan 8.310 nan 0.000 0.478 342 D N 1.357 121.690 120.400 -0.112 0.000 2.548 342 D HA 0.145 4.785 4.640 -0.001 0.000 0.214 342 D C 0.988 177.219 176.300 -0.115 0.000 1.345 342 D CA 0.006 53.929 54.000 -0.128 0.000 0.945 342 D CB 1.886 42.541 40.800 -0.242 0.000 1.499 342 D HN 0.259 nan 8.370 nan 0.000 0.579 343 S N 3.549 119.218 115.700 -0.051 0.000 2.374 343 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 343 S C 1.584 176.191 174.600 0.011 0.000 1.037 343 S CA 1.332 59.521 58.200 -0.017 0.000 1.024 343 S CB -0.130 63.073 63.200 0.005 0.000 0.861 343 S HN 0.490 nan 8.310 nan 0.000 0.456 344 N N 2.476 121.194 118.700 0.031 0.000 2.058 344 N HA 0.034 4.773 4.740 -0.001 0.000 0.191 344 N C 1.955 177.554 175.510 0.148 0.000 1.037 344 N CA 1.823 54.965 53.050 0.154 0.000 0.848 344 N CB -0.997 37.609 38.487 0.198 0.000 1.021 344 N HN 0.504 nan 8.380 nan 0.000 0.422 345 A N 0.819 123.514 122.820 -0.207 0.000 1.884 345 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 345 A C 2.285 179.781 177.584 -0.146 0.000 1.197 345 A CA 1.859 53.532 52.037 -0.605 0.000 0.637 345 A CB -0.836 17.451 19.000 -1.187 0.000 0.827 345 A HN 0.404 nan 8.150 nan 0.000 0.450 346 R N -0.730 119.698 120.500 -0.119 0.000 2.091 346 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 346 R C 2.380 178.696 176.300 0.027 0.000 1.136 346 R CA 1.464 57.539 56.100 -0.043 0.000 0.959 346 R CB -0.428 29.846 30.300 -0.043 0.000 0.856 346 R HN 0.510 nan 8.270 nan 0.000 0.437 347 A N 0.282 123.152 122.820 0.085 0.000 1.940 347 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 347 A C 1.934 179.581 177.584 0.105 0.000 1.176 347 A CA 1.404 53.526 52.037 0.142 0.000 0.631 347 A CB -0.759 18.394 19.000 0.255 0.000 0.814 347 A HN 0.532 nan 8.150 nan 0.000 0.446 348 F N 0.861 120.753 119.950 -0.097 0.000 2.046 348 F HA -0.164 4.362 4.527 -0.001 0.000 0.297 348 F C 1.815 177.486 175.800 -0.215 0.000 1.123 348 F CA 1.954 59.717 58.000 -0.396 0.000 1.199 348 F CB -0.394 38.467 39.000 -0.231 0.000 0.972 348 F HN 0.129 nan 8.300 nan 0.000 0.474 349 L N 0.197 121.376 121.223 -0.073 0.000 2.349 349 L HA -0.183 4.156 4.340 -0.001 0.000 0.220 349 L C 2.503 179.265 176.870 -0.181 0.000 1.130 349 L CA 0.853 55.596 54.840 -0.162 0.000 0.791 349 L CB -1.214 40.848 42.059 0.005 0.000 0.918 349 L HN 0.357 nan 8.230 nan 0.000 0.444 350 A N -0.931 121.807 122.820 -0.138 0.000 2.123 350 A HA 0.035 4.354 4.320 -0.001 0.000 0.214 350 A C 1.202 178.720 177.584 -0.109 0.000 1.152 350 A CA 0.262 52.247 52.037 -0.087 0.000 0.728 350 A CB -0.361 18.624 19.000 -0.025 0.000 0.814 350 A HN 0.296 nan 8.150 nan 0.000 0.464 351 T N 1.724 116.160 114.554 -0.197 0.000 2.928 351 T HA 0.045 4.395 4.350 -0.001 0.000 0.305 351 T C 0.749 175.364 174.700 -0.143 0.000 1.035 351 T CA -0.181 61.828 62.100 -0.151 0.000 1.145 351 T CB 0.396 69.128 68.868 -0.227 0.000 0.963 351 T HN 0.338 nan 8.240 nan 0.000 0.545 352 N N 1.507 120.167 118.700 -0.067 0.000 2.521 352 N HA -0.024 4.716 4.740 -0.001 0.000 0.188 352 N C 0.575 176.033 175.510 -0.088 0.000 1.146 352 N CA 0.175 53.183 53.050 -0.069 0.000 0.893 352 N CB 0.244 38.709 38.487 -0.037 0.000 0.975 352 N HN 0.680 nan 8.380 nan 0.000 0.451 353 S N -0.903 114.735 115.700 -0.104 0.000 2.399 353 S HA 0.277 4.747 4.470 -0.001 0.000 0.198 353 S C 0.770 175.244 174.600 -0.211 0.000 1.294 353 S CA -0.709 57.395 58.200 -0.160 0.000 1.237 353 S CB 0.588 63.672 63.200 -0.193 0.000 1.286 353 S HN -0.006 nan 8.310 nan 0.000 0.404 354 Q N 1.505 121.158 119.800 -0.245 0.000 2.050 354 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 354 Q C 2.448 178.443 176.000 -0.008 0.000 0.980 354 Q CA 1.668 57.261 55.803 -0.350 0.000 0.840 354 Q CB -0.506 27.927 28.738 -0.508 0.000 0.898 354 Q HN 0.831 nan 8.270 nan 0.000 0.424 355 A N 2.045 124.844 122.820 -0.035 0.000 1.859 355 A HA -0.370 3.949 4.320 -0.001 0.000 0.218 355 A C 2.078 179.668 177.584 0.011 0.000 1.242 355 A CA 2.314 54.359 52.037 0.014 0.000 0.661 355 A CB -0.808 18.177 19.000 -0.025 0.000 0.842 355 A HN 0.247 nan 8.150 nan 0.000 0.455 356 K N -0.985 119.351 120.400 -0.108 0.000 2.089 356 K HA -0.247 4.073 4.320 -0.001 0.000 0.210 356 K C 1.920 178.479 176.600 -0.069 0.000 1.048 356 K CA 2.350 58.546 56.287 -0.152 0.000 0.926 356 K CB -0.489 31.833 32.500 -0.296 0.000 0.714 356 K HN 0.734 nan 8.250 nan 0.000 0.448 357 H N -0.455 118.733 119.070 0.196 0.000 2.293 357 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 357 H C 2.214 177.814 175.328 0.453 0.000 1.082 357 H CA 1.790 58.087 56.048 0.415 0.000 1.308 357 H CB -0.703 29.390 29.762 0.550 0.000 1.375 357 H HN 0.057 nan 8.280 nan 0.000 0.495 358 V N 1.459 121.669 119.914 0.493 0.000 2.278 358 V HA -0.310 3.810 4.120 -0.001 0.000 0.251 358 V C 2.605 178.848 176.094 0.248 0.000 1.062 358 V CA 2.272 64.771 62.300 0.332 0.000 1.038 358 V CB -0.567 31.430 31.823 0.290 0.000 0.646 358 V HN 0.327 nan 8.190 nan 0.000 0.447 359 K N 0.096 120.614 120.400 0.196 0.000 1.969 359 K HA -0.240 4.079 4.320 -0.001 0.000 0.216 359 K C 2.004 178.711 176.600 0.179 0.000 1.048 359 K CA 2.143 58.511 56.287 0.136 0.000 0.948 359 K CB -0.412 32.135 32.500 0.077 0.000 0.726 359 K HN 0.438 nan 8.250 nan 0.000 0.442 360 D N 0.624 121.156 120.400 0.219 0.000 2.158 360 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 360 D C 2.046 178.651 176.300 0.510 0.000 0.995 360 D CA 1.178 55.353 54.000 0.292 0.000 0.846 360 D CB -0.722 40.168 40.800 0.150 0.000 0.941 360 D HN 0.358 nan 8.370 nan 0.000 0.456 361 C N 1.196 120.842 119.300 0.576 0.000 2.413 361 C HA -0.128 4.332 4.460 -0.001 0.000 0.278 361 C C 2.935 178.041 174.990 0.192 0.000 1.224 361 C CA 1.764 60.976 59.018 0.324 0.000 1.732 361 C CB -1.074 26.789 27.740 0.205 0.000 2.050 361 C HN 0.359 nan 8.230 nan 0.000 0.463 362 A N -0.149 122.773 122.820 0.170 0.000 1.865 362 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 362 A C 2.288 179.914 177.584 0.069 0.000 1.191 362 A CA 2.828 54.929 52.037 0.106 0.000 0.623 362 A CB -1.593 17.459 19.000 0.087 0.000 0.826 362 A HN 0.666 nan 8.150 nan 0.000 0.444 363 T N -0.307 114.291 114.554 0.073 0.000 2.620 363 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 363 T C 1.909 176.627 174.700 0.030 0.000 1.044 363 T CA 2.237 64.331 62.100 -0.010 0.000 1.161 363 T CB -0.349 68.555 68.868 0.060 0.000 0.862 363 T HN 0.326 nan 8.240 nan 0.000 0.438 364 M N 0.669 120.371 119.600 0.170 0.000 2.065 364 M HA -0.054 4.425 4.480 -0.001 0.000 0.259 364 M C 2.334 178.570 176.300 -0.107 0.000 1.069 364 M CA 1.169 56.511 55.300 0.070 0.000 1.110 364 M CB -1.030 31.616 32.600 0.078 0.000 1.328 364 M HN 0.113 nan 8.290 nan 0.000 0.405 365 V N 1.063 120.996 119.914 0.032 0.000 2.219 365 V HA -0.384 3.735 4.120 -0.001 0.000 0.248 365 V C 2.423 178.588 176.094 0.119 0.000 1.053 365 V CA 2.652 65.033 62.300 0.135 0.000 1.009 365 V CB -1.214 30.688 31.823 0.130 0.000 0.636 365 V HN 0.580 nan 8.190 nan 0.000 0.445 366 R N -0.666 119.861 120.500 0.045 0.000 2.096 366 R HA -0.262 4.077 4.340 -0.001 0.000 0.240 366 R C 2.258 178.589 176.300 0.052 0.000 1.139 366 R CA 2.254 58.368 56.100 0.023 0.000 0.952 366 R CB -1.158 29.116 30.300 -0.044 0.000 0.854 366 R HN 0.529 nan 8.270 nan 0.000 0.436 367 H N 0.315 119.347 119.070 -0.063 0.000 2.278 367 H HA -0.243 4.313 4.556 -0.001 0.000 0.287 367 H C 1.984 177.306 175.328 -0.010 0.000 1.107 367 H CA 2.435 58.421 56.048 -0.102 0.000 1.192 367 H CB -0.756 28.843 29.762 -0.273 0.000 1.346 367 H HN 0.403 nan 8.280 nan 0.000 0.478 368 Y N 0.310 120.755 120.300 0.241 0.000 2.079 368 Y HA -0.229 4.320 4.550 -0.001 0.000 0.267 368 Y C 3.117 179.118 175.900 0.169 0.000 1.104 368 Y CA 0.533 58.738 58.100 0.176 0.000 1.086 368 Y CB -0.713 37.869 38.460 0.202 0.000 0.989 368 Y HN -0.000 nan 8.280 nan 0.000 0.477 369 L N -0.031 121.419 121.223 0.377 0.000 2.143 369 L HA -0.437 3.902 4.340 -0.001 0.000 0.231 369 L C 2.615 179.570 176.870 0.141 0.000 1.106 369 L CA 1.991 56.952 54.840 0.202 0.000 0.827 369 L CB -0.661 41.463 42.059 0.109 0.000 0.915 369 L HN 0.316 nan 8.230 nan 0.000 0.448 370 R N -0.389 120.185 120.500 0.124 0.000 2.092 370 R HA -0.189 4.150 4.340 -0.001 0.000 0.226 370 R C 2.366 178.730 176.300 0.106 0.000 1.140 370 R CA 1.638 57.791 56.100 0.088 0.000 0.910 370 R CB -0.484 29.857 30.300 0.069 0.000 0.822 370 R HN 0.349 nan 8.270 nan 0.000 0.433 371 A N 1.213 124.114 122.820 0.135 0.000 1.940 371 A HA -0.310 4.009 4.320 -0.001 0.000 0.221 371 A C 2.078 179.735 177.584 0.121 0.000 1.190 371 A CA 2.148 54.263 52.037 0.129 0.000 0.647 371 A CB -0.951 18.149 19.000 0.166 0.000 0.821 371 A HN 0.736 nan 8.150 nan 0.000 0.457 372 E N -1.213 119.081 120.200 0.157 0.000 2.209 372 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 372 E C 1.734 178.397 176.600 0.105 0.000 0.993 372 E CA 1.653 58.133 56.400 0.133 0.000 0.819 372 E CB -0.099 29.710 29.700 0.182 0.000 0.745 372 E HN 0.607 nan 8.360 nan 0.000 0.477 373 T N 0.551 115.169 114.554 0.106 0.000 2.953 373 T HA -0.035 4.314 4.350 -0.001 0.000 0.247 373 T C 1.618 176.368 174.700 0.083 0.000 1.029 373 T CA 0.393 62.562 62.100 0.114 0.000 1.144 373 T CB -0.015 68.928 68.868 0.126 0.000 0.870 373 T HN 0.096 nan 8.240 nan 0.000 0.446 374 Q N 1.271 121.101 119.800 0.049 0.000 2.389 374 Q HA -0.061 4.278 4.340 -0.001 0.000 0.213 374 Q C 2.423 178.434 176.000 0.018 0.000 0.989 374 Q CA 1.241 57.050 55.803 0.011 0.000 0.891 374 Q CB -0.645 28.102 28.738 0.015 0.000 0.923 374 Q HN 0.578 nan 8.270 nan 0.000 0.455 375 A N 0.953 123.800 122.820 0.044 0.000 1.841 375 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 375 A C 1.240 178.851 177.584 0.045 0.000 1.195 375 A CA 0.388 52.450 52.037 0.042 0.000 0.611 375 A CB -0.507 18.522 19.000 0.048 0.000 0.835 375 A HN 0.262 nan 8.150 nan 0.000 0.443 376 L N 0.300 121.567 121.223 0.072 0.000 2.456 376 L HA 0.014 4.353 4.340 -0.001 0.000 0.291 376 L C 1.038 177.953 176.870 0.074 0.000 1.299 376 L CA 1.034 55.930 54.840 0.094 0.000 0.822 376 L CB -0.959 41.199 42.059 0.165 0.000 1.070 376 L HN 0.602 nan 8.230 nan 0.000 0.576 377 S N -0.343 115.412 115.700 0.091 0.000 2.664 377 S HA 0.366 4.835 4.470 -0.001 0.000 0.304 377 S C 0.694 175.352 174.600 0.097 0.000 1.099 377 S CA -0.789 57.450 58.200 0.065 0.000 1.003 377 S CB 1.782 65.020 63.200 0.064 0.000 1.092 377 S HN 0.516 nan 8.310 nan 0.000 0.525 378 M N 1.664 121.295 119.600 0.051 0.000 2.103 378 M HA -0.004 4.475 4.480 -0.001 0.000 0.255 378 M C -1.496 174.880 176.300 0.127 0.000 1.074 378 M CA 1.818 57.159 55.300 0.069 0.000 1.090 378 M CB -2.004 30.597 32.600 0.002 0.000 1.325 378 M HN 0.576 nan 8.290 nan 0.000 0.403 379 P HA -0.091 nan 4.420 nan 0.000 0.213 379 P C 1.311 178.796 177.300 0.309 0.000 1.170 379 P CA 2.456 65.664 63.100 0.180 0.000 0.898 379 P CB -0.443 31.387 31.700 0.216 0.000 0.787 380 A N -0.969 121.991 122.820 0.234 0.000 1.869 380 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 380 A C 2.357 180.028 177.584 0.144 0.000 1.203 380 A CA 2.257 54.402 52.037 0.180 0.000 0.638 380 A CB -2.136 16.943 19.000 0.131 0.000 0.831 380 A HN 0.189 nan 8.150 nan 0.000 0.450 381 Y N 0.507 120.830 120.300 0.038 0.000 2.081 381 Y HA -0.238 4.311 4.550 -0.001 0.000 0.280 381 Y C 2.072 177.945 175.900 -0.046 0.000 1.163 381 Y CA 2.032 60.120 58.100 -0.019 0.000 1.135 381 Y CB -0.360 38.070 38.460 -0.050 0.000 0.970 381 Y HN 0.297 nan 8.280 nan 0.000 0.498 382 I N -0.032 120.504 120.570 -0.057 0.000 2.454 382 I HA -0.276 3.893 4.170 -0.001 0.000 0.254 382 I C 2.484 178.585 176.117 -0.025 0.000 1.156 382 I CA 1.415 62.601 61.300 -0.190 0.000 1.433 382 I CB -0.398 37.522 38.000 -0.134 0.000 1.082 382 I HN 0.193 nan 8.210 nan 0.000 0.432 383 K N 1.222 121.721 120.400 0.166 0.000 2.025 383 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 383 K C 2.255 178.839 176.600 -0.027 0.000 1.049 383 K CA 1.339 57.714 56.287 0.147 0.000 0.933 383 K CB -0.093 32.480 32.500 0.122 0.000 0.714 383 K HN 0.269 nan 8.250 nan 0.000 0.438 384 A N 1.153 123.901 122.820 -0.119 0.000 1.972 384 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 384 A C 1.840 179.265 177.584 -0.265 0.000 1.169 384 A CA 1.102 53.035 52.037 -0.174 0.000 0.635 384 A CB -0.316 18.573 19.000 -0.184 0.000 0.810 384 A HN 0.169 nan 8.150 nan 0.000 0.446 385 R N -0.633 119.590 120.500 -0.461 0.000 2.280 385 R HA -0.012 4.327 4.340 -0.001 0.000 0.207 385 R C 1.751 177.872 176.300 -0.299 0.000 1.043 385 R CA 0.919 56.675 56.100 -0.573 0.000 1.006 385 R CB -1.267 28.418 30.300 -1.025 0.000 0.885 385 R HN 0.659 nan 8.270 nan 0.000 0.467 386 C N -0.044 119.225 119.300 -0.052 0.000 2.519 386 C HA 0.100 4.559 4.460 -0.001 0.000 0.281 386 C C 2.385 177.449 174.990 0.124 0.000 1.331 386 C CA 0.019 59.157 59.018 0.201 0.000 1.725 386 C CB -0.236 27.647 27.740 0.238 0.000 2.079 386 C HN 0.420 nan 8.230 nan 0.000 0.496 387 K N 0.818 121.238 120.400 0.032 0.000 2.103 387 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 387 K C 1.858 178.475 176.600 0.028 0.000 1.048 387 K CA 1.040 57.339 56.287 0.020 0.000 0.930 387 K CB -0.202 32.287 32.500 -0.018 0.000 0.716 387 K HN 0.359 nan 8.250 nan 0.000 0.444 388 L N 0.881 122.107 121.223 0.006 0.000 2.093 388 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 388 L C 1.077 178.003 176.870 0.094 0.000 1.085 388 L CA 0.752 55.602 54.840 0.017 0.000 0.755 388 L CB -1.213 40.819 42.059 -0.044 0.000 0.904 388 L HN 0.047 nan 8.230 nan 0.000 0.435 389 A N 0.891 123.814 122.820 0.172 0.000 2.515 389 A HA 0.290 4.609 4.320 -0.001 0.000 0.263 389 A C 0.687 178.371 177.584 0.168 0.000 1.096 389 A CA 0.270 52.456 52.037 0.249 0.000 0.769 389 A CB -0.429 18.811 19.000 0.400 0.000 1.040 389 A HN 0.463 nan 8.150 nan 0.000 0.505 390 T N 0.446 115.085 114.554 0.141 0.000 2.932 390 T HA 0.861 5.210 4.350 -0.001 0.000 0.289 390 T C 0.364 175.120 174.700 0.095 0.000 1.039 390 T CA 0.102 62.262 62.100 0.101 0.000 1.024 390 T CB 1.606 70.521 68.868 0.078 0.000 1.090 390 T HN 2.551 nan 8.240 nan 0.000 0.496 391 G N 0.478 109.322 108.800 0.073 0.000 2.549 391 G HA2 0.109 4.068 3.960 -0.001 0.000 0.404 391 G HA3 0.109 4.068 3.960 -0.001 0.000 0.404 391 G C -1.068 173.869 174.900 0.061 0.000 1.292 391 G CA -0.312 44.824 45.100 0.060 0.000 0.935 391 G HN 1.059 nan 8.290 nan 0.000 0.512 392 E N -0.583 119.645 120.200 0.046 0.000 2.266 392 E HA 0.690 5.040 4.350 -0.001 0.000 0.268 392 E C 0.334 176.953 176.600 0.033 0.000 0.879 392 E CA -0.112 56.314 56.400 0.044 0.000 0.762 392 E CB 1.594 31.313 29.700 0.030 0.000 1.199 392 E HN 1.665 nan 8.360 nan 0.000 0.422 393 G N 1.074 109.898 108.800 0.041 0.000 2.490 393 G HA2 0.480 4.439 3.960 -0.001 0.000 0.308 393 G HA3 0.480 4.439 3.960 -0.001 0.000 0.308 393 G C -1.486 173.437 174.900 0.040 0.000 1.286 393 G CA -0.249 44.864 45.100 0.022 0.000 0.825 393 G HN 0.449 nan 8.290 nan 0.000 0.479 394 S N -1.137 114.575 115.700 0.019 0.000 2.535 394 S HA 0.423 4.892 4.470 -0.001 0.000 0.272 394 S C 0.496 175.102 174.600 0.010 0.000 1.149 394 S CA 0.118 58.346 58.200 0.045 0.000 0.888 394 S CB 0.584 63.757 63.200 -0.044 0.000 1.110 394 S HN 1.361 nan 8.310 nan 0.000 0.463 395 W N 4.582 125.891 121.300 0.016 0.000 2.321 395 W HA -0.159 4.501 4.660 -0.001 0.000 0.285 395 W C 0.838 177.380 176.519 0.039 0.000 1.213 395 W CA 1.304 58.669 57.345 0.033 0.000 1.205 395 W CB -1.030 28.454 29.460 0.040 0.000 1.134 395 W HN 0.735 nan 8.180 nan 0.000 0.549 396 K N 1.022 120.906 120.400 -0.859 0.000 2.074 396 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 396 K C 2.439 178.884 176.600 -0.258 0.000 1.048 396 K CA 2.377 58.187 56.287 -0.796 0.000 0.926 396 K CB -0.435 31.642 32.500 -0.705 0.000 0.713 396 K HN -0.008 nan 8.250 nan 0.000 0.444 397 S N 1.217 116.845 115.700 -0.120 0.000 2.359 397 S HA -0.175 4.295 4.470 -0.001 0.000 0.223 397 S C 1.951 176.624 174.600 0.122 0.000 1.039 397 S CA 1.371 59.641 58.200 0.116 0.000 1.042 397 S CB -0.294 62.971 63.200 0.109 0.000 0.915 397 S HN 0.214 nan 8.310 nan 0.000 0.439 398 I N 0.873 121.414 120.570 -0.049 0.000 2.163 398 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 398 I C 2.353 178.571 176.117 0.168 0.000 1.085 398 I CA 0.963 62.216 61.300 -0.079 0.000 1.347 398 I CB -0.373 37.514 38.000 -0.188 0.000 1.044 398 I HN 0.251 nan 8.210 nan 0.000 0.408 399 L N 0.476 121.798 121.223 0.164 0.000 2.012 399 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 399 L C 2.471 179.419 176.870 0.131 0.000 1.073 399 L CA 2.181 57.127 54.840 0.177 0.000 0.748 399 L CB -1.024 41.055 42.059 0.033 0.000 0.891 399 L HN 0.176 nan 8.230 nan 0.000 0.431 400 T N -0.185 114.423 114.554 0.090 0.000 2.570 400 T HA -0.284 4.065 4.350 -0.001 0.000 0.266 400 T C 1.573 176.353 174.700 0.133 0.000 1.071 400 T CA 2.172 64.355 62.100 0.138 0.000 1.172 400 T CB -0.749 68.278 68.868 0.264 0.000 0.864 400 T HN 0.401 nan 8.240 nan 0.000 0.421 401 F N 1.194 121.043 119.950 -0.168 0.000 2.015 401 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 401 F C 1.972 177.612 175.800 -0.267 0.000 1.141 401 F CA 1.317 59.040 58.000 -0.461 0.000 1.192 401 F CB -0.889 37.500 39.000 -1.019 0.000 0.957 401 F HN 0.096 nan 8.300 nan 0.000 0.491 402 F N 0.744 120.537 119.950 -0.261 0.000 2.115 402 F HA -0.301 4.225 4.527 -0.001 0.000 0.300 402 F C 2.296 177.941 175.800 -0.259 0.000 1.092 402 F CA 2.159 59.975 58.000 -0.307 0.000 1.245 402 F CB -1.217 37.740 39.000 -0.071 0.000 0.995 402 F HN 0.053 nan 8.300 nan 0.000 0.481 403 N N -1.103 117.635 118.700 0.064 0.000 2.084 403 N HA -0.257 4.482 4.740 -0.001 0.000 0.190 403 N C 1.748 177.224 175.510 -0.056 0.000 1.030 403 N CA 1.345 54.406 53.050 0.017 0.000 0.849 403 N CB -0.691 37.824 38.487 0.046 0.000 1.012 403 N HN 0.321 nan 8.380 nan 0.000 0.423 404 Y N 1.305 121.465 120.300 -0.233 0.000 2.151 404 Y HA -0.194 4.355 4.550 -0.001 0.000 0.284 404 Y C 1.626 177.296 175.900 -0.383 0.000 1.166 404 Y CA 1.518 59.447 58.100 -0.285 0.000 1.163 404 Y CB -0.137 38.131 38.460 -0.321 0.000 0.974 404 Y HN 0.106 nan 8.280 nan 0.000 0.511 405 Q N 0.907 120.360 119.800 -0.578 0.000 2.482 405 Q HA -0.045 4.294 4.340 -0.001 0.000 0.209 405 Q C 0.013 175.793 176.000 -0.366 0.000 0.961 405 Q CA 0.703 56.114 55.803 -0.653 0.000 0.945 405 Q CB -0.468 27.667 28.738 -1.005 0.000 1.012 405 Q HN 0.621 nan 8.270 nan 0.000 0.515 406 N N -0.072 118.465 118.700 -0.271 0.000 2.776 406 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 406 N C -0.767 174.684 175.510 -0.097 0.000 1.111 406 N CA 0.619 53.574 53.050 -0.159 0.000 0.711 406 N CB -1.508 36.886 38.487 -0.156 0.000 1.065 406 N HN 0.310 nan 8.380 nan 0.000 0.556 407 I N 0.867 121.400 120.570 -0.062 0.000 2.433 407 I HA 0.179 4.348 4.170 -0.001 0.000 0.292 407 I C 0.451 176.577 176.117 0.015 0.000 1.001 407 I CA -0.657 60.640 61.300 -0.006 0.000 1.119 407 I CB 1.745 39.822 38.000 0.129 0.000 1.289 407 I HN -0.113 nan 8.210 nan 0.000 0.438 408 E N 4.876 125.052 120.200 -0.040 0.000 2.166 408 E HA 0.022 4.372 4.350 -0.001 0.000 0.279 408 E C 0.775 177.347 176.600 -0.047 0.000 1.095 408 E CA -0.371 56.012 56.400 -0.028 0.000 0.888 408 E CB 1.313 30.990 29.700 -0.038 0.000 1.041 408 E HN 0.447 nan 8.360 nan 0.000 0.414 409 L N 5.372 126.585 121.223 -0.015 0.000 2.103 409 L HA -0.269 4.070 4.340 -0.001 0.000 0.215 409 L C 1.755 178.635 176.870 0.017 0.000 1.080 409 L CA 1.718 56.536 54.840 -0.036 0.000 0.764 409 L CB -0.403 41.715 42.059 0.099 0.000 0.890 409 L HN 0.778 nan 8.230 nan 0.000 0.435 410 I N -1.479 119.097 120.570 0.010 0.000 2.264 410 I HA -0.356 3.813 4.170 -0.001 0.000 0.248 410 I C 2.037 178.152 176.117 -0.003 0.000 1.111 410 I CA 1.863 63.164 61.300 0.002 0.000 1.382 410 I CB -0.251 37.744 38.000 -0.009 0.000 1.060 410 I HN 0.373 nan 8.210 nan 0.000 0.418 411 T N 1.096 115.627 114.554 -0.039 0.000 2.684 411 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 411 T C 1.552 176.277 174.700 0.042 0.000 1.036 411 T CA 1.970 64.024 62.100 -0.077 0.000 1.148 411 T CB -0.555 68.174 68.868 -0.232 0.000 0.863 411 T HN 0.474 nan 8.240 nan 0.000 0.436 412 F N 1.568 121.465 119.950 -0.089 0.000 2.146 412 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 412 F C 1.945 177.854 175.800 0.182 0.000 1.096 412 F CA 0.549 58.691 58.000 0.238 0.000 1.275 412 F CB -0.532 38.370 39.000 -0.163 0.000 1.008 412 F HN 0.083 nan 8.300 nan 0.000 0.480 413 I N 0.511 121.083 120.570 0.003 0.000 2.179 413 I HA -0.360 3.809 4.170 -0.001 0.000 0.242 413 I C 2.216 178.279 176.117 -0.090 0.000 1.088 413 I CA 1.442 62.692 61.300 -0.082 0.000 1.357 413 I CB -0.695 37.301 38.000 -0.007 0.000 1.051 413 I HN 0.196 nan 8.210 nan 0.000 0.409 414 N N 1.058 119.743 118.700 -0.025 0.000 2.104 414 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 414 N C 1.896 177.413 175.510 0.011 0.000 1.024 414 N CA 1.706 54.753 53.050 -0.006 0.000 0.853 414 N CB -0.233 38.260 38.487 0.010 0.000 1.008 414 N HN 0.371 nan 8.380 nan 0.000 0.424 415 A N 1.099 123.949 122.820 0.050 0.000 1.898 415 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 415 A C 2.168 179.727 177.584 -0.042 0.000 1.181 415 A CA 0.823 52.905 52.037 0.074 0.000 0.620 415 A CB -0.630 18.541 19.000 0.286 0.000 0.819 415 A HN 0.218 nan 8.150 nan 0.000 0.442 416 L N -0.132 120.939 121.223 -0.254 0.000 2.275 416 L HA -0.062 4.277 4.340 -0.001 0.000 0.215 416 L C 2.105 178.997 176.870 0.036 0.000 1.119 416 L CA 2.212 56.898 54.840 -0.257 0.000 0.790 416 L CB -0.543 41.119 42.059 -0.662 0.000 0.919 416 L HN 0.484 nan 8.230 nan 0.000 0.443 417 K N -1.004 119.401 120.400 0.008 0.000 2.031 417 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 417 K C 1.893 178.537 176.600 0.074 0.000 1.049 417 K CA 1.453 57.762 56.287 0.037 0.000 0.939 417 K CB -0.065 32.434 32.500 -0.002 0.000 0.717 417 K HN 0.286 nan 8.250 nan 0.000 0.438 418 L N -0.177 121.096 121.223 0.083 0.000 2.217 418 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 418 L C 1.993 178.941 176.870 0.129 0.000 1.107 418 L CA 1.065 55.953 54.840 0.080 0.000 0.783 418 L CB -0.743 41.356 42.059 0.067 0.000 0.919 418 L HN 0.359 nan 8.230 nan 0.000 0.442 419 W N 0.782 122.065 121.300 -0.028 0.000 2.338 419 W HA -0.199 4.460 4.660 -0.001 0.000 0.325 419 W C 2.279 178.796 176.519 -0.004 0.000 1.206 419 W CA 1.548 58.883 57.345 -0.018 0.000 1.257 419 W CB -0.533 28.913 29.460 -0.024 0.000 1.184 419 W HN -0.029 nan 8.180 nan 0.000 0.456 420 L N 0.817 122.171 121.223 0.219 0.000 2.283 420 L HA -0.292 4.048 4.340 -0.001 0.000 0.217 420 L C 2.102 178.915 176.870 -0.095 0.000 1.104 420 L CA 1.551 56.394 54.840 0.005 0.000 0.772 420 L CB -0.759 41.416 42.059 0.194 0.000 0.899 420 L HN 0.086 nan 8.230 nan 0.000 0.439 421 K N -0.185 120.183 120.400 -0.053 0.000 2.404 421 K HA 0.136 4.456 4.320 -0.001 0.000 0.194 421 K C 1.050 177.592 176.600 -0.097 0.000 1.023 421 K CA 0.517 56.768 56.287 -0.060 0.000 1.094 421 K CB 0.378 32.866 32.500 -0.020 0.000 0.841 421 K HN 0.330 nan 8.250 nan 0.000 0.523 422 G N 2.825 111.528 108.800 -0.162 0.000 2.371 422 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.299 422 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.299 422 G C -0.037 174.809 174.900 -0.090 0.000 1.014 422 G CA 0.081 45.080 45.100 -0.168 0.000 1.097 422 G HN 0.276 nan 8.290 nan 0.000 0.512 423 I N 0.793 121.332 120.570 -0.052 0.000 2.371 423 I HA 0.190 4.360 4.170 -0.001 0.000 0.290 423 I C -1.597 174.499 176.117 -0.035 0.000 1.028 423 I CA -2.325 58.956 61.300 -0.032 0.000 1.345 423 I CB 1.174 39.169 38.000 -0.008 0.000 1.407 423 I HN -0.053 nan 8.210 nan 0.000 0.501 424 P HA -0.114 nan 4.420 nan 0.000 0.261 424 P C -0.019 177.247 177.300 -0.057 0.000 1.158 424 P CA 0.595 63.646 63.100 -0.082 0.000 0.758 424 P CB 0.240 31.873 31.700 -0.110 0.000 0.763 425 K N 0.301 120.668 120.400 -0.055 0.000 3.584 425 K HA -0.245 4.074 4.320 -0.001 0.000 0.300 425 K C 0.470 177.073 176.600 0.005 0.000 1.285 425 K CA 1.365 57.630 56.287 -0.037 0.000 1.008 425 K CB -1.067 31.398 32.500 -0.060 0.000 1.271 425 K HN 0.343 nan 8.250 nan 0.000 0.447 426 K N 0.527 120.942 120.400 0.024 0.000 2.537 426 K HA 0.176 4.495 4.320 -0.001 0.000 0.206 426 K C 0.540 177.221 176.600 0.135 0.000 1.041 426 K CA -0.083 56.246 56.287 0.070 0.000 1.090 426 K CB 0.260 32.794 32.500 0.058 0.000 0.833 426 K HN 0.212 nan 8.250 nan 0.000 0.493 427 N N -0.070 118.695 118.700 0.107 0.000 2.280 427 N HA -0.010 4.729 4.740 -0.001 0.000 0.192 427 N C -0.936 174.731 175.510 0.262 0.000 1.109 427 N CA 0.106 53.221 53.050 0.107 0.000 0.855 427 N CB 0.471 38.955 38.487 -0.005 0.000 0.974 427 N HN 0.121 nan 8.380 nan 0.000 0.482 428 C N 1.997 121.461 119.300 0.273 0.000 2.344 428 C HA 0.512 4.971 4.460 -0.001 0.000 0.326 428 C C -0.530 174.539 174.990 0.132 0.000 1.201 428 C CA -0.856 58.319 59.018 0.261 0.000 1.410 428 C CB -0.576 27.268 27.740 0.173 0.000 2.070 428 C HN 0.153 nan 8.230 nan 0.000 0.445 429 L N 5.909 127.165 121.223 0.056 0.000 2.275 429 L HA 0.666 5.006 4.340 -0.001 0.000 0.288 429 L C 0.523 177.265 176.870 -0.214 0.000 1.046 429 L CA -0.107 54.581 54.840 -0.253 0.000 0.805 429 L CB 1.274 43.013 42.059 -0.533 0.000 1.193 429 L HN 0.804 nan 8.230 nan 0.000 0.426 430 A N 4.001 126.621 122.820 -0.332 0.000 2.303 430 A HA 0.743 5.063 4.320 -0.001 0.000 0.320 430 A C -1.072 176.235 177.584 -0.461 0.000 1.192 430 A CA -0.333 51.582 52.037 -0.203 0.000 0.821 430 A CB 0.472 19.464 19.000 -0.013 0.000 1.188 430 A HN 0.544 nan 8.150 nan 0.000 0.492 431 F N 3.102 122.924 119.950 -0.214 0.000 2.325 431 F HA 0.474 5.000 4.527 -0.001 0.000 0.369 431 F C 0.172 175.833 175.800 -0.231 0.000 1.095 431 F CA -0.148 57.638 58.000 -0.357 0.000 1.082 431 F CB 1.061 39.709 39.000 -0.587 0.000 1.289 431 F HN 0.370 nan 8.300 nan 0.000 0.462 432 I N 2.056 122.599 120.570 -0.046 0.000 2.707 432 I HA 0.906 5.075 4.170 -0.001 0.000 0.309 432 I C 0.450 176.593 176.117 0.043 0.000 1.001 432 I CA -0.715 60.594 61.300 0.016 0.000 1.129 432 I CB 1.976 39.985 38.000 0.015 0.000 1.308 432 I HN 0.657 nan 8.210 nan 0.000 0.466 433 G N 3.708 112.545 108.800 0.063 0.000 2.339 433 G HA2 0.255 4.214 3.960 -0.001 0.000 0.302 433 G HA3 0.255 4.214 3.960 -0.001 0.000 0.302 433 G C -3.339 171.609 174.900 0.081 0.000 1.425 433 G CA -0.824 44.330 45.100 0.091 0.000 0.899 433 G HN 0.266 nan 8.290 nan 0.000 0.619 434 P HA 0.269 nan 4.420 nan 0.000 0.271 434 P C -2.211 175.135 177.300 0.077 0.000 1.244 434 P CA -0.808 62.334 63.100 0.070 0.000 0.793 434 P CB 0.188 31.925 31.700 0.061 0.000 0.984 435 P HA -0.040 nan 4.420 nan 0.000 0.272 435 P C -0.402 176.946 177.300 0.079 0.000 1.223 435 P CA 0.323 63.462 63.100 0.066 0.000 0.784 435 P CB 0.161 31.894 31.700 0.054 0.000 0.923 436 N N -0.412 118.339 118.700 0.084 0.000 2.780 436 N HA -0.105 4.634 4.740 -0.001 0.000 0.247 436 N C 0.315 175.910 175.510 0.141 0.000 1.076 436 N CA 1.390 54.499 53.050 0.098 0.000 0.688 436 N CB -1.993 36.543 38.487 0.081 0.000 0.957 436 N HN 0.669 nan 8.380 nan 0.000 0.551 437 T N -4.414 110.249 114.554 0.182 0.000 3.145 437 T HA 0.492 4.841 4.350 -0.001 0.000 0.281 437 T C 1.222 176.182 174.700 0.433 0.000 1.003 437 T CA 0.764 63.023 62.100 0.265 0.000 0.901 437 T CB 0.962 69.989 68.868 0.266 0.000 1.112 437 T HN 0.686 nan 8.240 nan 0.000 0.535 438 G N 1.889 110.900 108.800 0.351 0.000 2.175 438 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.244 438 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.244 438 G C 0.889 175.956 174.900 0.277 0.000 0.982 438 G CA 0.385 45.712 45.100 0.378 0.000 0.641 438 G HN 0.538 nan 8.290 nan 0.000 0.527 439 K N 0.671 121.195 120.400 0.208 0.000 2.001 439 K HA -0.051 4.269 4.320 -0.001 0.000 0.214 439 K C 2.668 179.182 176.600 -0.142 0.000 1.050 439 K CA 1.906 58.154 56.287 -0.066 0.000 0.934 439 K CB -0.325 32.144 32.500 -0.052 0.000 0.718 439 K HN 0.332 nan 8.250 nan 0.000 0.443 440 S N 0.631 116.291 115.700 -0.066 0.000 2.423 440 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 440 S C 1.614 176.158 174.600 -0.094 0.000 1.014 440 S CA 0.708 58.865 58.200 -0.072 0.000 0.965 440 S CB -0.118 63.066 63.200 -0.027 0.000 0.785 440 S HN 0.239 nan 8.310 nan 0.000 0.495 441 M N 1.949 121.487 119.600 -0.103 0.000 2.882 441 M HA -0.135 4.345 4.480 -0.001 0.000 0.276 441 M C 2.038 178.226 176.300 -0.187 0.000 1.060 441 M CA 1.678 56.884 55.300 -0.157 0.000 1.072 441 M CB -1.262 31.177 32.600 -0.268 0.000 1.214 441 M HN 0.334 nan 8.290 nan 0.000 0.521 442 L N 0.845 121.891 121.223 -0.294 0.000 1.957 442 L HA -0.312 4.027 4.340 -0.001 0.000 0.228 442 L C 2.739 179.491 176.870 -0.197 0.000 1.086 442 L CA 2.567 57.246 54.840 -0.268 0.000 0.796 442 L CB -1.414 40.416 42.059 -0.381 0.000 0.900 442 L HN 0.657 nan 8.230 nan 0.000 0.439 443 C N -0.667 118.413 119.300 -0.366 0.000 2.396 443 C HA -0.216 4.243 4.460 -0.001 0.000 0.277 443 C C 2.542 177.462 174.990 -0.117 0.000 1.231 443 C CA 1.505 60.349 59.018 -0.290 0.000 1.775 443 C CB -1.801 25.752 27.740 -0.311 0.000 2.036 443 C HN 0.677 nan 8.230 nan 0.000 0.484 444 N N 0.563 119.219 118.700 -0.073 0.000 2.171 444 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 444 N C 1.981 177.526 175.510 0.059 0.000 1.021 444 N CA 1.603 54.657 53.050 0.006 0.000 0.854 444 N CB -0.061 38.431 38.487 0.009 0.000 0.994 444 N HN 0.642 nan 8.380 nan 0.000 0.426 445 S N 0.335 116.070 115.700 0.058 0.000 2.382 445 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 445 S C 1.885 176.560 174.600 0.124 0.000 1.027 445 S CA 0.655 58.955 58.200 0.167 0.000 0.991 445 S CB -0.502 62.857 63.200 0.266 0.000 0.823 445 S HN 0.253 nan 8.310 nan 0.000 0.469 446 L N 1.416 122.567 121.223 -0.122 0.000 2.044 446 L HA 0.127 4.466 4.340 -0.001 0.000 0.205 446 L C 2.272 179.047 176.870 -0.159 0.000 1.075 446 L CA 1.453 55.908 54.840 -0.641 0.000 0.747 446 L CB -0.727 40.912 42.059 -0.700 0.000 0.903 446 L HN 0.220 nan 8.230 nan 0.000 0.435 447 I N -0.227 120.330 120.570 -0.020 0.000 2.163 447 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 447 I C 2.632 178.814 176.117 0.108 0.000 1.085 447 I CA 1.787 63.130 61.300 0.071 0.000 1.347 447 I CB -1.388 36.657 38.000 0.074 0.000 1.044 447 I HN 0.532 nan 8.210 nan 0.000 0.408 448 H N 0.740 119.840 119.070 0.051 0.000 2.319 448 H HA -0.282 4.273 4.556 -0.001 0.000 0.297 448 H C 2.247 177.633 175.328 0.097 0.000 1.097 448 H CA 2.239 58.333 56.048 0.076 0.000 1.285 448 H CB -0.605 29.218 29.762 0.101 0.000 1.368 448 H HN 0.249 nan 8.280 nan 0.000 0.495 449 F N 1.538 121.624 119.950 0.228 0.000 2.025 449 F HA -0.218 4.309 4.527 -0.001 0.000 0.297 449 F C 2.579 178.402 175.800 0.037 0.000 1.132 449 F CA 1.602 59.698 58.000 0.160 0.000 1.191 449 F CB -1.006 38.029 39.000 0.059 0.000 0.963 449 F HN 0.125 nan 8.300 nan 0.000 0.481 450 L N 0.480 121.597 121.223 -0.178 0.000 2.551 450 L HA -0.044 4.295 4.340 -0.001 0.000 0.230 450 L C 1.487 178.332 176.870 -0.042 0.000 1.163 450 L CA 0.893 55.617 54.840 -0.194 0.000 0.826 450 L CB -1.618 40.489 42.059 0.079 0.000 0.943 450 L HN 0.609 nan 8.230 nan 0.000 0.452 451 G N 0.380 109.129 108.800 -0.085 0.000 2.295 451 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.287 451 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.287 451 G C 0.413 175.319 174.900 0.011 0.000 1.055 451 G CA 0.097 45.163 45.100 -0.056 0.000 0.922 451 G HN 0.541 nan 8.290 nan 0.000 0.503 452 G N -0.768 108.038 108.800 0.010 0.000 2.531 452 G HA2 0.831 4.791 3.960 -0.001 0.000 0.313 452 G HA3 0.831 4.791 3.960 -0.001 0.000 0.313 452 G C 0.319 175.222 174.900 0.005 0.000 1.238 452 G CA 0.452 45.560 45.100 0.012 0.000 0.994 452 G HN 1.625 nan 8.290 nan 0.000 0.493 453 S N -1.313 114.392 115.700 0.007 0.000 2.509 453 S HA 0.604 5.073 4.470 -0.001 0.000 0.297 453 S C -0.509 174.115 174.600 0.040 0.000 1.118 453 S CA -0.674 57.535 58.200 0.014 0.000 1.074 453 S CB 1.773 64.973 63.200 -0.000 0.000 1.038 453 S HN 0.529 nan 8.310 nan 0.000 0.498 454 V N 4.068 124.013 119.914 0.052 0.000 2.407 454 V HA 0.347 4.466 4.120 -0.001 0.000 0.278 454 V C 0.051 176.207 176.094 0.103 0.000 1.037 454 V CA -0.731 61.615 62.300 0.077 0.000 0.900 454 V CB 0.814 32.681 31.823 0.073 0.000 0.983 454 V HN 0.822 nan 8.190 nan 0.000 0.459 455 L N 3.675 124.986 121.223 0.147 0.000 2.312 455 L HA 0.418 4.757 4.340 -0.001 0.000 0.281 455 L C 0.378 177.448 176.870 0.333 0.000 1.070 455 L CA -0.080 54.905 54.840 0.242 0.000 0.805 455 L CB 1.517 43.733 42.059 0.261 0.000 1.174 455 L HN 0.592 nan 8.230 nan 0.000 0.434 456 S N 2.893 118.806 115.700 0.356 0.000 2.464 456 S HA 0.137 4.606 4.470 -0.001 0.000 0.313 456 S C 0.545 175.283 174.600 0.229 0.000 1.078 456 S CA -0.533 57.816 58.200 0.248 0.000 1.096 456 S CB 0.186 63.473 63.200 0.146 0.000 1.032 456 S HN 0.504 nan 8.310 nan 0.000 0.498 457 F N 3.276 123.202 119.950 -0.041 0.000 2.664 457 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 457 F C 1.894 177.489 175.800 -0.341 0.000 1.164 457 F CA 0.447 58.141 58.000 -0.511 0.000 1.472 457 F CB -0.261 38.458 39.000 -0.469 0.000 1.108 457 F HN 0.651 nan 8.300 nan 0.000 0.596 458 A N 0.289 122.985 122.820 -0.206 0.000 1.897 458 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 458 A C 2.043 179.446 177.584 -0.300 0.000 1.181 458 A CA 1.555 53.477 52.037 -0.191 0.000 0.620 458 A CB -0.668 18.286 19.000 -0.076 0.000 0.821 458 A HN 0.420 nan 8.150 nan 0.000 0.443 459 N N 0.441 118.993 118.700 -0.246 0.000 2.573 459 N HA -0.145 4.595 4.740 -0.001 0.000 0.187 459 N C 1.435 176.676 175.510 -0.449 0.000 1.107 459 N CA 1.068 53.986 53.050 -0.221 0.000 0.918 459 N CB -0.676 37.807 38.487 -0.007 0.000 0.966 459 N HN 0.859 nan 8.380 nan 0.000 0.448 460 H N 1.410 119.866 119.070 -1.022 0.000 2.472 460 H HA -0.125 4.431 4.556 -0.001 0.000 0.296 460 H C 1.133 176.025 175.328 -0.726 0.000 1.120 460 H CA 1.247 56.343 56.048 -1.588 0.000 1.250 460 H CB -0.171 28.033 29.762 -2.596 0.000 1.366 460 H HN 0.154 nan 8.280 nan 0.000 0.524 461 K N 0.709 120.443 120.400 -1.109 0.000 2.113 461 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 461 K C 1.225 177.683 176.600 -0.236 0.000 1.047 461 K CA 1.146 57.044 56.287 -0.648 0.000 0.928 461 K CB -0.033 32.183 32.500 -0.474 0.000 0.716 461 K HN 0.192 nan 8.250 nan 0.000 0.446 462 S N 0.862 116.471 115.700 -0.151 0.000 2.499 462 S HA 0.038 4.508 4.470 -0.001 0.000 0.279 462 S C 1.014 175.709 174.600 0.158 0.000 1.219 462 S CA -0.899 57.323 58.200 0.036 0.000 1.062 462 S CB 0.682 63.908 63.200 0.043 0.000 0.978 462 S HN 0.383 nan 8.310 nan 0.000 0.489 463 H N 3.984 123.124 119.070 0.117 0.000 2.561 463 H HA 0.007 4.562 4.556 -0.001 0.000 0.278 463 H C 0.396 175.702 175.328 -0.037 0.000 1.014 463 H CA 0.640 56.735 56.048 0.077 0.000 1.211 463 H CB -0.394 29.284 29.762 -0.140 0.000 1.365 463 H HN 0.675 nan 8.280 nan 0.000 0.594 464 F N 1.471 121.196 119.950 -0.375 0.000 2.804 464 F HA 0.026 4.552 4.527 -0.001 0.000 0.303 464 F C 1.684 177.459 175.800 -0.043 0.000 1.154 464 F CA -0.331 57.502 58.000 -0.279 0.000 1.401 464 F CB -0.144 38.663 39.000 -0.321 0.000 1.106 464 F HN 0.391 nan 8.300 nan 0.000 0.568 465 W N -0.400 120.894 121.300 -0.009 0.000 3.180 465 W HA 0.171 4.830 4.660 -0.001 0.000 0.254 465 W C -0.025 176.508 176.519 0.023 0.000 1.318 465 W CA 0.281 57.627 57.345 0.002 0.000 1.608 465 W CB -0.935 28.502 29.460 -0.039 0.000 1.124 465 W HN 0.125 nan 8.180 nan 0.000 0.694 466 L N 1.097 122.053 121.223 -0.446 0.000 2.858 466 L HA 0.276 4.616 4.340 -0.001 0.000 0.251 466 L C 2.521 179.257 176.870 -0.223 0.000 1.149 466 L CA 0.430 54.959 54.840 -0.518 0.000 0.955 466 L CB -0.463 41.244 42.059 -0.587 0.000 1.289 466 L HN -0.115 nan 8.230 nan 0.000 0.542 467 A N 0.904 123.671 122.820 -0.089 0.000 1.958 467 A HA -0.258 4.062 4.320 -0.001 0.000 0.221 467 A C 2.440 180.009 177.584 -0.026 0.000 1.178 467 A CA 2.466 54.504 52.037 0.002 0.000 0.642 467 A CB -0.490 18.585 19.000 0.126 0.000 0.816 467 A HN 0.496 nan 8.150 nan 0.000 0.453 468 S N 0.579 116.252 115.700 -0.045 0.000 2.382 468 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 468 S C 1.692 176.252 174.600 -0.067 0.000 1.027 468 S CA 1.391 59.565 58.200 -0.044 0.000 0.991 468 S CB -0.751 62.428 63.200 -0.036 0.000 0.823 468 S HN 0.524 nan 8.310 nan 0.000 0.469 469 L N 1.210 122.373 121.223 -0.099 0.000 2.283 469 L HA -0.207 4.133 4.340 -0.001 0.000 0.217 469 L C 2.682 179.502 176.870 -0.083 0.000 1.104 469 L CA 1.222 56.002 54.840 -0.101 0.000 0.772 469 L CB -0.886 41.097 42.059 -0.127 0.000 0.899 469 L HN 0.450 nan 8.230 nan 0.000 0.439 470 A N -1.209 121.572 122.820 -0.065 0.000 2.208 470 A HA -0.089 4.230 4.320 -0.001 0.000 0.209 470 A C 1.472 179.024 177.584 -0.053 0.000 1.161 470 A CA 1.283 53.289 52.037 -0.051 0.000 0.782 470 A CB -0.183 18.799 19.000 -0.030 0.000 0.816 470 A HN 0.351 nan 8.150 nan 0.000 0.477 471 D N -1.241 119.124 120.400 -0.060 0.000 3.105 471 D HA 0.090 4.730 4.640 -0.001 0.000 0.291 471 D C 1.225 177.464 176.300 -0.101 0.000 1.218 471 D CA 1.349 55.311 54.000 -0.065 0.000 1.029 471 D CB -0.218 40.555 40.800 -0.044 0.000 1.207 471 D HN 0.381 nan 8.370 nan 0.000 0.437 472 T N -0.824 113.670 114.554 -0.100 0.000 2.795 472 T HA 0.148 4.497 4.350 -0.001 0.000 0.314 472 T C 1.049 175.634 174.700 -0.191 0.000 1.069 472 T CA -0.264 61.755 62.100 -0.135 0.000 1.071 472 T CB 1.026 69.842 68.868 -0.088 0.000 0.988 472 T HN -0.105 nan 8.240 nan 0.000 0.543 473 R N 0.660 121.000 120.500 -0.267 0.000 2.223 473 R HA 0.408 4.747 4.340 -0.001 0.000 0.198 473 R C 0.549 176.704 176.300 -0.243 0.000 0.984 473 R CA 0.498 56.401 56.100 -0.330 0.000 1.018 473 R CB -0.071 29.890 30.300 -0.565 0.000 0.945 473 R HN 0.836 nan 8.270 nan 0.000 0.479 474 A N 0.664 123.403 122.820 -0.136 0.000 2.480 474 A HA 0.698 5.017 4.320 -0.001 0.000 0.289 474 A C -1.246 176.363 177.584 0.043 0.000 1.044 474 A CA -0.490 51.518 52.037 -0.047 0.000 0.761 474 A CB 1.455 20.501 19.000 0.077 0.000 1.289 474 A HN 0.144 nan 8.150 nan 0.000 0.401 475 A N 2.380 125.241 122.820 0.068 0.000 2.337 475 A HA 0.882 5.201 4.320 -0.001 0.000 0.331 475 A C -0.783 176.887 177.584 0.143 0.000 1.137 475 A CA -0.613 51.472 52.037 0.080 0.000 0.807 475 A CB 1.286 20.306 19.000 0.033 0.000 1.250 475 A HN 1.850 nan 8.150 nan 0.000 0.468 476 L N 2.428 123.722 121.223 0.118 0.000 2.438 476 L HA 0.615 4.955 4.340 -0.001 0.000 0.270 476 L C -1.741 175.194 176.870 0.108 0.000 0.972 476 L CA -0.421 54.488 54.840 0.114 0.000 0.831 476 L CB 1.515 43.626 42.059 0.085 0.000 1.273 476 L HN 0.394 nan 8.230 nan 0.000 0.405 477 V N 4.453 124.427 119.914 0.100 0.000 2.320 477 V HA 0.198 4.317 4.120 -0.001 0.000 0.265 477 V C -0.141 175.952 176.094 -0.002 0.000 1.048 477 V CA -0.373 61.992 62.300 0.107 0.000 0.865 477 V CB 1.136 33.050 31.823 0.152 0.000 1.043 477 V HN 0.750 nan 8.190 nan 0.000 0.474 478 D N 4.460 124.873 120.400 0.023 0.000 2.312 478 D HA 0.159 4.798 4.640 -0.001 0.000 0.252 478 D C 0.282 176.558 176.300 -0.040 0.000 1.150 478 D CA 0.328 54.320 54.000 -0.013 0.000 0.870 478 D CB 0.432 41.239 40.800 0.011 0.000 1.153 478 D HN 0.622 nan 8.370 nan 0.000 0.457 479 D N 2.237 122.593 120.400 -0.073 0.000 3.187 479 D HA -0.163 4.476 4.640 -0.001 0.000 0.244 479 D C -0.958 175.243 176.300 -0.165 0.000 1.114 479 D CA 0.520 54.471 54.000 -0.082 0.000 0.920 479 D CB -0.630 40.152 40.800 -0.030 0.000 0.970 479 D HN 0.489 nan 8.370 nan 0.000 0.418 480 A N 1.705 124.337 122.820 -0.313 0.000 2.388 480 A HA 0.580 4.899 4.320 -0.001 0.000 0.257 480 A C 1.034 178.384 177.584 -0.389 0.000 1.095 480 A CA 0.561 52.250 52.037 -0.580 0.000 0.791 480 A CB 0.810 19.069 19.000 -1.234 0.000 1.029 480 A HN 0.425 nan 8.150 nan 0.000 0.489 481 T N -1.122 113.221 114.554 -0.352 0.000 2.919 481 T HA 0.419 4.768 4.350 -0.001 0.000 0.282 481 T C 0.973 175.650 174.700 -0.039 0.000 1.020 481 T CA -0.386 61.645 62.100 -0.114 0.000 0.994 481 T CB 0.495 69.357 68.868 -0.011 0.000 1.180 481 T HN 0.583 nan 8.240 nan 0.000 0.566 482 H N 0.082 119.258 119.070 0.177 0.000 2.387 482 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 482 H C 2.505 177.977 175.328 0.241 0.000 1.099 482 H CA 1.916 58.151 56.048 0.311 0.000 1.315 482 H CB -0.563 29.364 29.762 0.274 0.000 1.380 482 H HN 0.786 nan 8.280 nan 0.000 0.513 483 A N 0.223 123.198 122.820 0.258 0.000 1.933 483 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 483 A C 2.847 180.486 177.584 0.091 0.000 1.175 483 A CA 1.493 53.658 52.037 0.213 0.000 0.628 483 A CB -1.272 17.857 19.000 0.215 0.000 0.814 483 A HN 0.558 nan 8.150 nan 0.000 0.444 484 C N -1.700 117.404 119.300 -0.327 0.000 2.473 484 C HA -0.131 4.328 4.460 -0.001 0.000 0.279 484 C C 2.423 177.303 174.990 -0.183 0.000 1.250 484 C CA 1.141 59.576 59.018 -0.972 0.000 1.713 484 C CB -1.686 25.233 27.740 -1.369 0.000 2.066 484 C HN 0.758 nan 8.230 nan 0.000 0.474 485 W N 0.575 121.784 121.300 -0.152 0.000 2.321 485 W HA -0.187 4.472 4.660 -0.001 0.000 0.306 485 W C 2.863 179.410 176.519 0.045 0.000 1.217 485 W CA 1.685 58.905 57.345 -0.208 0.000 1.257 485 W CB -0.456 28.543 29.460 -0.769 0.000 1.145 485 W HN 0.349 nan 8.180 nan 0.000 0.509 486 R N -0.447 120.315 120.500 0.436 0.000 2.083 486 R HA -0.279 4.060 4.340 -0.001 0.000 0.237 486 R C 2.208 178.677 176.300 0.282 0.000 1.137 486 R CA 2.086 58.429 56.100 0.405 0.000 0.951 486 R CB -1.151 29.352 30.300 0.338 0.000 0.851 486 R HN 0.259 nan 8.270 nan 0.000 0.434 487 Y N 0.332 120.732 120.300 0.167 0.000 2.081 487 Y HA -0.309 4.241 4.550 -0.001 0.000 0.280 487 Y C 1.788 177.756 175.900 0.113 0.000 1.163 487 Y CA 2.225 60.416 58.100 0.151 0.000 1.135 487 Y CB -0.574 38.058 38.460 0.287 0.000 0.970 487 Y HN 0.050 nan 8.280 nan 0.000 0.498 488 F N 0.662 120.792 119.950 0.300 0.000 2.025 488 F HA -0.318 4.208 4.527 -0.001 0.000 0.297 488 F C 2.697 178.574 175.800 0.127 0.000 1.132 488 F CA 2.316 60.455 58.000 0.232 0.000 1.191 488 F CB -0.901 38.250 39.000 0.252 0.000 0.963 488 F HN 0.174 nan 8.300 nan 0.000 0.481 489 D N -0.667 119.937 120.400 0.340 0.000 2.271 489 D HA -0.154 4.485 4.640 -0.001 0.000 0.207 489 D C 1.748 178.036 176.300 -0.019 0.000 0.983 489 D CA 1.744 55.859 54.000 0.193 0.000 0.878 489 D CB 0.032 40.988 40.800 0.259 0.000 0.920 489 D HN 0.305 nan 8.370 nan 0.000 0.479 490 T N -1.518 112.954 114.554 -0.136 0.000 2.904 490 T HA 0.028 4.378 4.350 -0.001 0.000 0.243 490 T C 1.562 176.042 174.700 -0.366 0.000 1.024 490 T CA 0.575 62.448 62.100 -0.379 0.000 1.158 490 T CB -0.254 68.189 68.868 -0.708 0.000 0.867 490 T HN 0.252 nan 8.240 nan 0.000 0.429 491 Y N -0.197 119.945 120.300 -0.263 0.000 2.524 491 Y HA 0.335 4.885 4.550 -0.001 0.000 0.270 491 Y C 1.136 176.922 175.900 -0.189 0.000 1.094 491 Y CA -0.335 57.598 58.100 -0.279 0.000 1.276 491 Y CB 0.391 38.559 38.460 -0.487 0.000 1.130 491 Y HN 0.035 nan 8.280 nan 0.000 0.536 492 L N 0.725 121.937 121.223 -0.019 0.000 2.783 492 L HA 0.167 4.507 4.340 -0.001 0.000 0.236 492 L C 1.585 178.529 176.870 0.122 0.000 1.225 492 L CA 0.372 55.225 54.840 0.022 0.000 1.026 492 L CB -0.751 41.255 42.059 -0.089 0.000 1.314 492 L HN 0.129 nan 8.230 nan 0.000 0.489 493 R N -0.360 120.198 120.500 0.097 0.000 2.073 493 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 493 R C 1.623 178.036 176.300 0.189 0.000 1.134 493 R CA 1.675 57.877 56.100 0.170 0.000 0.952 493 R CB -0.238 30.051 30.300 -0.018 0.000 0.850 493 R HN 0.443 nan 8.270 nan 0.000 0.433 494 N N 1.059 119.843 118.700 0.139 0.000 2.120 494 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 494 N C 1.697 177.258 175.510 0.085 0.000 1.024 494 N CA 1.424 54.558 53.050 0.139 0.000 0.852 494 N CB -0.305 38.279 38.487 0.160 0.000 1.003 494 N HN 0.217 nan 8.380 nan 0.000 0.424 495 A N 0.303 123.173 122.820 0.083 0.000 2.139 495 A HA -0.093 4.227 4.320 -0.001 0.000 0.221 495 A C 1.851 179.485 177.584 0.083 0.000 1.159 495 A CA 1.097 53.174 52.037 0.067 0.000 0.662 495 A CB -0.559 18.483 19.000 0.071 0.000 0.796 495 A HN 0.280 nan 8.150 nan 0.000 0.463 496 L N -1.991 119.300 121.223 0.114 0.000 2.513 496 L HA 0.099 4.438 4.340 -0.001 0.000 0.222 496 L C 0.532 177.409 176.870 0.011 0.000 1.096 496 L CA 0.471 55.375 54.840 0.106 0.000 0.857 496 L CB 0.048 42.222 42.059 0.192 0.000 1.026 496 L HN 0.192 nan 8.230 nan 0.000 0.469 497 D N -0.038 120.328 120.400 -0.056 0.000 2.424 497 D HA 0.198 4.837 4.640 -0.001 0.000 0.220 497 D C 1.328 177.389 176.300 -0.398 0.000 1.150 497 D CA 0.434 54.277 54.000 -0.262 0.000 0.831 497 D CB 0.695 41.269 40.800 -0.376 0.000 0.981 497 D HN 0.177 nan 8.370 nan 0.000 0.500 498 G N 0.618 109.311 108.800 -0.178 0.000 2.212 498 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.267 498 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.267 498 G C -0.144 174.736 174.900 -0.035 0.000 1.002 498 G CA 0.225 45.255 45.100 -0.117 0.000 0.729 498 G HN 0.276 nan 8.290 nan 0.000 0.517 499 Y N 1.036 121.348 120.300 0.020 0.000 2.301 499 Y HA 0.454 5.003 4.550 -0.001 0.000 0.325 499 Y C -1.165 174.736 175.900 0.001 0.000 1.203 499 Y CA -2.861 55.246 58.100 0.013 0.000 1.255 499 Y CB 0.573 39.047 38.460 0.023 0.000 1.232 499 Y HN 0.024 nan 8.280 nan 0.000 0.501 500 P HA 0.064 nan 4.420 nan 0.000 0.266 500 P C -0.693 176.642 177.300 0.059 0.000 1.195 500 P CA 0.199 63.343 63.100 0.073 0.000 0.768 500 P CB 1.583 33.306 31.700 0.039 0.000 0.838 501 V N 1.636 121.565 119.914 0.025 0.000 2.962 501 V HA 0.439 4.558 4.120 -0.001 0.000 0.313 501 V C -0.338 175.745 176.094 -0.019 0.000 1.099 501 V CA -0.719 61.585 62.300 0.007 0.000 0.971 501 V CB 2.323 34.150 31.823 0.006 0.000 1.028 501 V HN 0.693 nan 8.190 nan 0.000 0.430 502 S N 4.962 120.642 115.700 -0.034 0.000 2.554 502 S HA 0.739 5.209 4.470 -0.001 0.000 0.278 502 S C -0.683 173.880 174.600 -0.063 0.000 1.242 502 S CA -0.475 57.697 58.200 -0.047 0.000 1.051 502 S CB 0.390 63.556 63.200 -0.056 0.000 0.986 502 S HN 0.556 nan 8.310 nan 0.000 0.502 503 I N 3.393 123.926 120.570 -0.060 0.000 2.534 503 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 503 I C -0.630 175.450 176.117 -0.060 0.000 1.094 503 I CA -0.728 60.528 61.300 -0.074 0.000 1.055 503 I CB 1.948 39.906 38.000 -0.069 0.000 1.225 503 I HN 0.550 nan 8.210 nan 0.000 0.435 504 D N 6.028 126.363 120.400 -0.107 0.000 2.344 504 D HA 0.358 4.997 4.640 -0.001 0.000 0.244 504 D C -0.446 175.905 176.300 0.086 0.000 1.134 504 D CA 0.091 54.035 54.000 -0.093 0.000 0.930 504 D CB 1.164 41.754 40.800 -0.349 0.000 1.175 504 D HN 0.419 nan 8.370 nan 0.000 0.437 505 R N 1.817 122.509 120.500 0.321 0.000 2.575 505 R HA 0.241 4.580 4.340 -0.001 0.000 0.293 505 R C -0.455 176.087 176.300 0.404 0.000 0.983 505 R CA -0.990 55.331 56.100 0.368 0.000 0.887 505 R CB 1.520 31.916 30.300 0.161 0.000 1.184 505 R HN 0.117 nan 8.270 nan 0.000 0.445 506 K N 1.892 122.346 120.400 0.089 0.000 2.477 506 K HA -0.143 4.176 4.320 -0.001 0.000 0.275 506 K C -0.021 176.568 176.600 -0.017 0.000 1.054 506 K CA 1.091 57.170 56.287 -0.346 0.000 1.135 506 K CB -0.334 31.972 32.500 -0.324 0.000 0.854 506 K HN 0.682 nan 8.250 nan 0.000 0.484 507 H N -0.544 118.494 119.070 -0.053 0.000 3.904 507 H HA -0.271 4.284 4.556 -0.002 0.000 0.189 507 H C -0.216 175.134 175.328 0.035 0.000 0.960 507 H CA 2.148 58.194 56.048 -0.003 0.000 1.226 507 H CB -0.655 29.084 29.762 -0.037 0.000 1.078 507 H HN 0.558 nan 8.280 nan 0.000 0.347 508 K N 0.168 120.660 120.400 0.155 0.000 2.393 508 K HA 0.803 5.123 4.320 -0.001 0.000 0.241 508 K C 0.124 176.788 176.600 0.106 0.000 1.055 508 K CA -0.383 55.973 56.287 0.114 0.000 0.951 508 K CB 1.506 34.062 32.500 0.094 0.000 1.285 508 K HN 0.119 nan 8.250 nan 0.000 0.500 509 A N 0.652 123.517 122.820 0.075 0.000 2.316 509 A HA 0.552 4.872 4.320 -0.001 0.000 0.284 509 A C -0.106 177.509 177.584 0.052 0.000 1.115 509 A CA -0.435 51.637 52.037 0.058 0.000 0.812 509 A CB 0.370 19.393 19.000 0.039 0.000 1.064 509 A HN 0.724 nan 8.150 nan 0.000 0.489 510 A N 1.273 124.115 122.820 0.036 0.000 2.547 510 A HA 0.440 4.759 4.320 -0.001 0.000 0.233 510 A C 0.208 177.796 177.584 0.007 0.000 1.067 510 A CA 0.218 52.263 52.037 0.014 0.000 0.763 510 A CB -0.224 18.767 19.000 -0.015 0.000 1.007 510 A HN 1.201 nan 8.150 nan 0.000 0.506 511 V N 1.662 121.575 119.914 -0.002 0.000 2.581 511 V HA 0.399 4.518 4.120 -0.001 0.000 0.303 511 V C 0.125 176.209 176.094 -0.016 0.000 1.041 511 V CA -0.467 61.830 62.300 -0.006 0.000 0.907 511 V CB 1.599 33.419 31.823 -0.005 0.000 0.994 511 V HN 0.944 nan 8.190 nan 0.000 0.442 512 Q N 2.910 122.702 119.800 -0.014 0.000 2.509 512 Q HA 0.599 4.939 4.340 -0.001 0.000 0.236 512 Q C -1.053 174.938 176.000 -0.014 0.000 1.073 512 Q CA -0.049 55.746 55.803 -0.015 0.000 0.867 512 Q CB 0.885 29.616 28.738 -0.011 0.000 1.181 512 Q HN 0.702 nan 8.270 nan 0.000 0.526 513 I N 0.943 121.501 120.570 -0.019 0.000 3.206 513 I HA 0.432 4.601 4.170 -0.001 0.000 0.313 513 I C -1.318 174.788 176.117 -0.019 0.000 1.103 513 I CA -1.117 60.169 61.300 -0.022 0.000 0.985 513 I CB 1.998 39.977 38.000 -0.035 0.000 1.240 513 I HN 0.317 nan 8.210 nan 0.000 0.464 514 K N 3.205 123.590 120.400 -0.026 0.000 2.248 514 K HA 0.666 4.985 4.320 -0.001 0.000 0.281 514 K C -0.722 175.849 176.600 -0.049 0.000 1.054 514 K CA -0.557 55.715 56.287 -0.025 0.000 0.903 514 K CB 0.853 33.336 32.500 -0.028 0.000 1.077 514 K HN 0.727 nan 8.250 nan 0.000 0.474 515 A N 7.028 129.824 122.820 -0.040 0.000 2.545 515 A HA 0.161 4.481 4.320 -0.001 0.000 0.253 515 A C -1.924 175.609 177.584 -0.084 0.000 1.074 515 A CA -0.976 51.029 52.037 -0.053 0.000 0.760 515 A CB -0.450 18.536 19.000 -0.023 0.000 1.005 515 A HN 0.648 nan 8.150 nan 0.000 0.506 516 P HA 0.177 nan 4.420 nan 0.000 0.274 516 P C -2.727 174.439 177.300 -0.223 0.000 1.264 516 P CA -1.322 61.667 63.100 -0.185 0.000 0.795 516 P CB -0.622 30.971 31.700 -0.178 0.000 1.064 517 P HA 0.161 nan 4.420 nan 0.000 0.265 517 P C -0.549 176.706 177.300 -0.075 0.000 1.193 517 P CA 0.760 63.444 63.100 -0.693 0.000 0.765 517 P CB 0.200 30.765 31.700 -1.892 0.000 0.823 518 L N 3.924 125.328 121.223 0.303 0.000 2.341 518 L HA 0.451 4.791 4.340 -0.001 0.000 0.278 518 L C -0.188 176.971 176.870 0.482 0.000 1.005 518 L CA -0.646 54.423 54.840 0.381 0.000 0.818 518 L CB 1.223 43.443 42.059 0.268 0.000 1.259 518 L HN 0.189 nan 8.230 nan 0.000 0.418 519 L N 4.341 125.761 121.223 0.329 0.000 2.313 519 L HA 0.641 4.980 4.340 -0.001 0.000 0.283 519 L C -0.934 175.983 176.870 0.078 0.000 1.013 519 L CA -0.697 54.248 54.840 0.176 0.000 0.816 519 L CB 2.051 44.187 42.059 0.129 0.000 1.236 519 L HN 0.300 nan 8.230 nan 0.000 0.419 520 V N 1.475 121.413 119.914 0.040 0.000 2.638 520 V HA 0.496 4.615 4.120 -0.001 0.000 0.306 520 V C -0.062 176.035 176.094 0.005 0.000 1.052 520 V CA -0.642 61.617 62.300 -0.068 0.000 0.885 520 V CB 2.230 33.914 31.823 -0.232 0.000 0.999 520 V HN 0.830 nan 8.190 nan 0.000 0.424 521 T N 0.476 115.001 114.554 -0.048 0.000 2.807 521 T HA 0.821 5.170 4.350 -0.001 0.000 0.279 521 T C -0.418 174.261 174.700 -0.035 0.000 0.993 521 T CA -0.712 61.381 62.100 -0.012 0.000 0.970 521 T CB 1.727 70.572 68.868 -0.038 0.000 0.950 521 T HN 0.760 nan 8.240 nan 0.000 0.441 522 S N 1.022 116.742 115.700 0.033 0.000 2.547 522 S HA 0.377 4.846 4.470 -0.001 0.000 0.270 522 S C 0.048 174.694 174.600 0.076 0.000 1.150 522 S CA -0.895 57.344 58.200 0.065 0.000 0.850 522 S CB 1.168 64.522 63.200 0.256 0.000 1.118 522 S HN 0.810 nan 8.310 nan 0.000 0.461 523 N N 1.479 120.217 118.700 0.063 0.000 2.422 523 N HA 0.217 4.956 4.740 -0.001 0.000 0.181 523 N C -0.131 175.412 175.510 0.056 0.000 1.080 523 N CA 0.391 53.475 53.050 0.057 0.000 0.893 523 N CB 0.185 38.703 38.487 0.052 0.000 0.973 523 N HN 0.478 nan 8.380 nan 0.000 0.456 524 I N 1.286 121.896 120.570 0.066 0.000 2.342 524 I HA 0.028 4.198 4.170 -0.001 0.000 0.291 524 I C -0.132 175.962 176.117 -0.038 0.000 1.010 524 I CA -0.504 60.801 61.300 0.008 0.000 1.308 524 I CB 1.001 38.950 38.000 -0.085 0.000 1.400 524 I HN -0.071 nan 8.210 nan 0.000 0.488 525 D N 6.903 127.275 120.400 -0.047 0.000 2.483 525 D HA 0.068 4.708 4.640 -0.001 0.000 0.220 525 D C 1.262 177.469 176.300 -0.154 0.000 1.173 525 D CA -0.277 53.674 54.000 -0.081 0.000 0.964 525 D CB 0.895 41.680 40.800 -0.025 0.000 1.046 525 D HN 0.405 nan 8.370 nan 0.000 0.517 526 V N 2.120 121.783 119.914 -0.419 0.000 2.370 526 V HA -0.293 3.826 4.120 -0.001 0.000 0.252 526 V C 2.143 178.197 176.094 -0.067 0.000 1.068 526 V CA 1.219 63.220 62.300 -0.498 0.000 1.061 526 V CB -0.688 30.417 31.823 -1.196 0.000 0.656 526 V HN 0.390 nan 8.190 nan 0.000 0.455 527 Q N 0.612 120.376 119.800 -0.060 0.000 2.197 527 Q HA -0.175 4.164 4.340 -0.001 0.000 0.207 527 Q C 2.374 178.348 176.000 -0.043 0.000 0.984 527 Q CA 2.371 58.191 55.803 0.029 0.000 0.869 527 Q CB -0.553 28.148 28.738 -0.061 0.000 0.906 527 Q HN 0.811 nan 8.270 nan 0.000 0.426 528 A N 0.367 123.189 122.820 0.004 0.000 1.871 528 A HA -0.033 4.287 4.320 -0.001 0.000 0.211 528 A C 0.869 178.504 177.584 0.084 0.000 1.207 528 A CA 0.057 52.096 52.037 0.004 0.000 0.620 528 A CB -0.214 18.787 19.000 0.003 0.000 0.860 528 A HN 0.196 nan 8.150 nan 0.000 0.450 529 E N 1.489 121.768 120.200 0.132 0.000 2.558 529 E HA -0.001 4.348 4.350 -0.001 0.000 0.255 529 E C 0.066 176.736 176.600 0.117 0.000 0.968 529 E CA 0.272 56.737 56.400 0.108 0.000 0.939 529 E CB 0.322 30.123 29.700 0.168 0.000 0.921 529 E HN 0.372 nan 8.360 nan 0.000 0.477 530 D N 4.135 124.552 120.400 0.028 0.000 2.277 530 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 530 D C 1.242 177.500 176.300 -0.070 0.000 0.962 530 D CA 0.579 54.608 54.000 0.048 0.000 0.865 530 D CB 0.101 40.913 40.800 0.020 0.000 0.939 530 D HN 0.510 nan 8.370 nan 0.000 0.510 531 R N 0.062 120.413 120.500 -0.248 0.000 2.323 531 R HA -0.028 4.311 4.340 -0.001 0.000 0.198 531 R C 0.515 176.607 176.300 -0.346 0.000 0.988 531 R CA 0.448 56.346 56.100 -0.336 0.000 1.041 531 R CB -0.512 29.512 30.300 -0.460 0.000 0.926 531 R HN 0.284 nan 8.270 nan 0.000 0.476 532 Y N 0.320 120.556 120.300 -0.106 0.000 2.734 532 Y HA 0.119 4.668 4.550 -0.001 0.000 0.278 532 Y C 1.352 176.951 175.900 -0.502 0.000 1.108 532 Y CA -0.961 57.014 58.100 -0.209 0.000 1.211 532 Y CB 0.667 38.978 38.460 -0.249 0.000 1.182 532 Y HN -0.031 nan 8.280 nan 0.000 0.547 533 L N 0.343 121.381 121.223 -0.310 0.000 1.963 533 L HA -0.335 4.004 4.340 -0.001 0.000 0.220 533 L C 2.229 178.920 176.870 -0.297 0.000 1.076 533 L CA 2.212 56.785 54.840 -0.445 0.000 0.772 533 L CB -0.936 41.099 42.059 -0.040 0.000 0.892 533 L HN 0.425 nan 8.230 nan 0.000 0.435 534 Y N -0.434 119.775 120.300 -0.150 0.000 2.219 534 Y HA -0.300 4.250 4.550 -0.001 0.000 0.283 534 Y C 2.250 178.107 175.900 -0.070 0.000 1.191 534 Y CA 2.063 60.125 58.100 -0.062 0.000 1.199 534 Y CB -0.249 38.207 38.460 -0.007 0.000 0.972 534 Y HN 0.269 nan 8.280 nan 0.000 0.527 535 L N -1.460 119.759 121.223 -0.007 0.000 2.291 535 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 535 L C 2.093 178.912 176.870 -0.084 0.000 1.120 535 L CA 1.027 55.839 54.840 -0.047 0.000 0.799 535 L CB -0.804 41.194 42.059 -0.101 0.000 0.925 535 L HN 0.390 nan 8.230 nan 0.000 0.446 536 H N 0.278 119.317 119.070 -0.051 0.000 2.252 536 H HA -0.195 4.360 4.556 -0.001 0.000 0.292 536 H C 2.477 177.759 175.328 -0.078 0.000 1.082 536 H CA 1.800 57.807 56.048 -0.069 0.000 1.229 536 H CB -0.050 29.684 29.762 -0.047 0.000 1.353 536 H HN 0.380 nan 8.280 nan 0.000 0.488 537 S N 0.568 116.290 115.700 0.037 0.000 2.555 537 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 537 S C 1.642 176.211 174.600 -0.052 0.000 0.978 537 S CA 0.643 58.827 58.200 -0.027 0.000 0.934 537 S CB 0.084 63.241 63.200 -0.072 0.000 0.766 537 S HN 0.304 nan 8.310 nan 0.000 0.533 538 R N 0.291 120.755 120.500 -0.061 0.000 2.468 538 R HA 0.414 4.753 4.340 -0.001 0.000 0.280 538 R C -1.031 175.280 176.300 0.017 0.000 0.963 538 R CA 0.010 56.092 56.100 -0.031 0.000 1.083 538 R CB 0.955 31.233 30.300 -0.037 0.000 1.200 538 R HN 0.227 nan 8.270 nan 0.000 0.541 539 V N 1.111 121.027 119.914 0.003 0.000 2.532 539 V HA 0.153 4.272 4.120 -0.001 0.000 0.294 539 V C -0.694 175.390 176.094 -0.018 0.000 1.036 539 V CA -0.847 61.453 62.300 -0.000 0.000 0.876 539 V CB 1.869 33.669 31.823 -0.038 0.000 1.012 539 V HN 0.114 nan 8.190 nan 0.000 0.432 540 Q N 2.384 122.171 119.800 -0.022 0.000 2.296 540 Q HA 0.409 4.748 4.340 -0.001 0.000 0.263 540 Q C -0.203 175.731 176.000 -0.110 0.000 1.026 540 Q CA 0.273 56.064 55.803 -0.020 0.000 0.912 540 Q CB 0.892 29.620 28.738 -0.017 0.000 1.198 540 Q HN 0.808 nan 8.270 nan 0.000 0.407 541 T N 4.299 118.866 114.554 0.021 0.000 2.797 541 T HA 0.491 4.841 4.350 -0.001 0.000 0.279 541 T C -0.673 174.225 174.700 0.330 0.000 0.991 541 T CA -0.392 61.715 62.100 0.011 0.000 0.979 541 T CB 0.504 69.361 68.868 -0.018 0.000 0.943 541 T HN 0.347 nan 8.240 nan 0.000 0.444 542 F N 2.018 121.803 119.950 -0.275 0.000 2.482 542 F HA 0.522 5.049 4.527 -0.001 0.000 0.331 542 F C 0.706 176.483 175.800 -0.038 0.000 1.115 542 F CA -1.481 56.451 58.000 -0.115 0.000 0.955 542 F CB 1.894 40.817 39.000 -0.128 0.000 1.136 542 F HN 0.199 nan 8.300 nan 0.000 0.452 543 R N 3.134 123.794 120.500 0.266 0.000 2.239 543 R HA 0.318 4.657 4.340 -0.001 0.000 0.332 543 R C -1.463 175.069 176.300 0.386 0.000 0.988 543 R CA -0.499 55.735 56.100 0.223 0.000 0.859 543 R CB 0.559 30.926 30.300 0.111 0.000 1.148 543 R HN 0.323 nan 8.270 nan 0.000 0.482 544 F N 2.880 122.883 119.950 0.089 0.000 2.413 544 F HA 0.210 4.737 4.527 -0.001 0.000 0.359 544 F C 1.275 177.075 175.800 0.000 0.000 1.122 544 F CA -0.652 57.363 58.000 0.026 0.000 1.160 544 F CB 0.784 39.831 39.000 0.078 0.000 1.146 544 F HN 0.501 nan 8.300 nan 0.000 0.514 545 E N 0.966 121.225 120.200 0.098 0.000 2.256 545 E HA 0.011 4.360 4.350 -0.001 0.000 0.198 545 E C 0.306 176.896 176.600 -0.017 0.000 0.908 545 E CA 0.258 56.679 56.400 0.035 0.000 0.915 545 E CB 0.090 29.786 29.700 -0.008 0.000 0.890 545 E HN 0.432 nan 8.360 nan 0.000 0.484 546 Q N 2.473 122.192 119.800 -0.135 0.000 2.289 546 Q HA 0.159 4.499 4.340 -0.001 0.000 0.273 546 Q C -2.026 173.971 176.000 -0.004 0.000 1.029 546 Q CA -1.377 54.315 55.803 -0.185 0.000 0.896 546 Q CB -0.090 28.306 28.738 -0.570 0.000 1.182 546 Q HN 0.007 nan 8.270 nan 0.000 0.385 547 P HA -0.023 nan 4.420 nan 0.000 0.323 547 P C 0.481 177.930 177.300 0.248 0.000 1.374 547 P CA 0.475 63.660 63.100 0.143 0.000 0.798 547 P CB 0.443 32.203 31.700 0.100 0.000 1.763 548 C N -8.398 111.018 119.300 0.193 0.000 4.665 548 C HA 0.187 4.646 4.460 -0.001 0.000 0.295 548 C C 1.238 176.291 174.990 0.104 0.000 1.239 548 C CA 0.432 59.557 59.018 0.177 0.000 2.020 548 C CB -1.394 26.473 27.740 0.210 0.000 1.797 548 C HN 0.609 nan 8.230 nan 0.000 0.407 549 T N 2.333 116.943 114.554 0.093 0.000 2.800 549 T HA 0.458 4.807 4.350 -0.001 0.000 0.266 549 T C -0.067 174.664 174.700 0.053 0.000 0.939 549 T CA 1.724 63.860 62.100 0.061 0.000 1.199 549 T CB -1.157 67.744 68.868 0.056 0.000 0.899 549 T HN 1.266 nan 8.240 nan 0.000 0.555 550 D N 1.832 122.257 120.400 0.042 0.000 2.277 550 D HA 0.651 5.291 4.640 -0.001 0.000 0.250 550 D C 0.500 176.814 176.300 0.024 0.000 1.032 550 D CA 0.014 54.035 54.000 0.035 0.000 0.947 550 D CB 0.201 41.021 40.800 0.033 0.000 1.159 550 D HN 0.867 nan 8.370 nan 0.000 0.460 551 E N -0.898 119.315 120.200 0.022 0.000 1.858 551 E HA 0.481 4.831 4.350 -0.001 0.000 0.278 551 E C 0.665 177.272 176.600 0.011 0.000 1.172 551 E CA 0.357 56.766 56.400 0.016 0.000 1.127 551 E CB -0.849 28.861 29.700 0.016 0.000 1.084 551 E HN 1.238 nan 8.360 nan 0.000 0.455 552 S N -0.669 115.036 115.700 0.008 0.000 2.760 552 S HA 0.513 4.982 4.470 -0.001 0.000 0.263 552 S C 1.882 176.482 174.600 -0.001 0.000 1.007 552 S CA 0.899 59.101 58.200 0.003 0.000 1.358 552 S CB -0.267 62.933 63.200 0.001 0.000 1.228 552 S HN 1.794 nan 8.310 nan 0.000 0.684 553 G N 0.329 109.130 108.800 0.001 0.000 2.480 553 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.246 553 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.246 553 G C 0.670 175.566 174.900 -0.007 0.000 1.073 553 G CA 1.229 46.328 45.100 -0.001 0.000 0.643 553 G HN 1.906 nan 8.290 nan 0.000 0.525 554 E N 0.283 120.477 120.200 -0.011 0.000 2.565 554 E HA 0.463 4.812 4.350 -0.001 0.000 0.268 554 E C 0.656 177.243 176.600 -0.022 0.000 1.000 554 E CA 1.554 57.942 56.400 -0.020 0.000 0.964 554 E CB -0.673 29.012 29.700 -0.025 0.000 0.955 554 E HN 2.230 nan 8.360 nan 0.000 0.459 555 Q N 3.214 122.994 119.800 -0.033 0.000 2.286 555 Q HA 0.441 4.781 4.340 -0.001 0.000 0.265 555 Q C -1.237 174.735 176.000 -0.046 0.000 1.080 555 Q CA -0.695 55.086 55.803 -0.036 0.000 0.906 555 Q CB -0.580 28.131 28.738 -0.046 0.000 1.227 555 Q HN 0.727 nan 8.270 nan 0.000 0.409 556 P HA 0.417 nan 4.420 nan 0.000 0.278 556 P C -0.279 177.026 177.300 0.008 0.000 1.266 556 P CA -0.879 62.217 63.100 -0.007 0.000 0.807 556 P CB 0.573 32.290 31.700 0.028 0.000 1.094 557 F N 0.902 120.780 119.950 -0.120 0.000 2.596 557 F HA -0.175 4.351 4.527 -0.001 0.000 0.342 557 F C 0.996 176.685 175.800 -0.184 0.000 1.074 557 F CA 1.210 59.111 58.000 -0.165 0.000 1.309 557 F CB 0.187 39.066 39.000 -0.202 0.000 0.970 557 F HN 0.427 nan 8.300 nan 0.000 0.623 558 N N 3.769 122.651 118.700 0.304 0.000 3.112 558 N HA 0.180 4.919 4.740 -0.001 0.000 0.231 558 N C -1.581 173.970 175.510 0.069 0.000 1.385 558 N CA -0.519 52.578 53.050 0.077 0.000 0.790 558 N CB 0.257 38.748 38.487 0.006 0.000 1.563 558 N HN 0.251 nan 8.380 nan 0.000 0.613 559 I N 1.873 122.427 120.570 -0.026 0.000 2.618 559 I HA 0.161 4.330 4.170 -0.001 0.000 0.284 559 I C 1.365 177.482 176.117 0.000 0.000 1.146 559 I CA 0.143 61.398 61.300 -0.074 0.000 1.425 559 I CB -0.273 37.602 38.000 -0.208 0.000 1.383 559 I HN 0.574 nan 8.210 nan 0.000 0.562 560 T N 0.995 115.552 114.554 0.004 0.000 2.938 560 T HA 0.327 4.677 4.350 -0.001 0.000 0.285 560 T C 0.867 175.658 174.700 0.152 0.000 1.028 560 T CA -0.724 61.410 62.100 0.055 0.000 1.005 560 T CB 2.045 70.929 68.868 0.027 0.000 1.157 560 T HN 0.501 nan 8.240 nan 0.000 0.550 561 D N 0.669 121.188 120.400 0.199 0.000 2.116 561 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 561 D C 2.354 178.807 176.300 0.255 0.000 0.998 561 D CA 1.896 56.111 54.000 0.359 0.000 0.836 561 D CB -0.714 40.318 40.800 0.388 0.000 0.951 561 D HN 0.747 nan 8.370 nan 0.000 0.449 562 A N 1.564 124.487 122.820 0.172 0.000 1.859 562 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 562 A C 1.909 179.552 177.584 0.099 0.000 1.209 562 A CA 2.632 54.751 52.037 0.136 0.000 0.639 562 A CB -1.009 18.047 19.000 0.094 0.000 0.835 562 A HN 0.166 nan 8.150 nan 0.000 0.450 563 D N -1.264 119.152 120.400 0.027 0.000 2.160 563 D HA -0.258 4.381 4.640 -0.001 0.000 0.189 563 D C 1.561 177.807 176.300 -0.090 0.000 1.003 563 D CA 1.937 55.899 54.000 -0.064 0.000 0.846 563 D CB -0.441 40.235 40.800 -0.207 0.000 0.949 563 D HN 0.752 nan 8.370 nan 0.000 0.446 564 W N 1.269 122.533 121.300 -0.060 0.000 2.350 564 W HA -0.110 4.549 4.660 -0.001 0.000 0.289 564 W C 2.436 178.880 176.519 -0.125 0.000 1.215 564 W CA 0.819 58.029 57.345 -0.225 0.000 1.236 564 W CB -0.116 28.873 29.460 -0.786 0.000 1.130 564 W HN -0.040 nan 8.180 nan 0.000 0.541 565 K N 0.243 120.687 120.400 0.073 0.000 1.978 565 K HA -0.221 4.098 4.320 -0.001 0.000 0.214 565 K C 2.193 178.996 176.600 0.339 0.000 1.049 565 K CA 2.220 58.668 56.287 0.267 0.000 0.939 565 K CB -0.595 32.066 32.500 0.269 0.000 0.721 565 K HN -0.072 nan 8.250 nan 0.000 0.441 566 S N 0.603 116.467 115.700 0.273 0.000 2.368 566 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 566 S C 1.575 176.344 174.600 0.282 0.000 1.044 566 S CA 1.743 60.114 58.200 0.285 0.000 1.062 566 S CB -0.612 62.801 63.200 0.355 0.000 0.931 566 S HN 0.430 nan 8.310 nan 0.000 0.440 567 F N 1.338 121.403 119.950 0.193 0.000 2.043 567 F HA -0.258 4.268 4.527 -0.001 0.000 0.297 567 F C 1.883 177.720 175.800 0.061 0.000 1.118 567 F CA 1.799 59.864 58.000 0.109 0.000 1.202 567 F CB -0.517 38.496 39.000 0.022 0.000 0.965 567 F HN 0.152 nan 8.300 nan 0.000 0.482 568 F N -0.029 120.249 119.950 0.547 0.000 2.134 568 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 568 F C 2.306 178.346 175.800 0.401 0.000 1.097 568 F CA 1.636 59.931 58.000 0.491 0.000 1.264 568 F CB -1.082 38.297 39.000 0.631 0.000 1.001 568 F HN -0.175 nan 8.300 nan 0.000 0.479 569 V N -0.080 120.135 119.914 0.501 0.000 2.255 569 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 569 V C 2.429 178.612 176.094 0.149 0.000 1.051 569 V CA 2.074 64.565 62.300 0.318 0.000 1.018 569 V CB -0.623 31.316 31.823 0.193 0.000 0.641 569 V HN 0.238 nan 8.190 nan 0.000 0.445 570 R N -0.836 119.639 120.500 -0.041 0.000 2.236 570 R HA 0.097 4.437 4.340 -0.001 0.000 0.208 570 R C 1.744 177.851 176.300 -0.321 0.000 1.036 570 R CA 0.727 56.669 56.100 -0.263 0.000 1.001 570 R CB 0.046 29.978 30.300 -0.614 0.000 0.896 570 R HN 0.450 nan 8.270 nan 0.000 0.464 571 L N -0.544 120.499 121.223 -0.300 0.000 2.693 571 L HA 0.039 4.378 4.340 -0.001 0.000 0.235 571 L C 1.527 178.339 176.870 -0.097 0.000 1.127 571 L CA -0.424 54.212 54.840 -0.340 0.000 0.914 571 L CB -0.053 41.589 42.059 -0.696 0.000 1.193 571 L HN 0.354 nan 8.230 nan 0.000 0.502 572 W N 1.733 122.986 121.300 -0.078 0.000 2.313 572 W HA -0.213 4.446 4.660 -0.001 0.000 0.293 572 W C 1.697 178.220 176.519 0.007 0.000 1.216 572 W CA 2.085 59.451 57.345 0.036 0.000 1.223 572 W CB -0.132 29.370 29.460 0.069 0.000 1.138 572 W HN 0.258 nan 8.180 nan 0.000 0.535 573 G N 0.269 109.176 108.800 0.179 0.000 2.404 573 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.214 573 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.214 573 G C 1.682 176.582 174.900 0.001 0.000 1.189 573 G CA 0.774 45.936 45.100 0.103 0.000 0.789 573 G HN 0.194 nan 8.290 nan 0.000 0.533 574 R N -0.163 120.306 120.500 -0.052 0.000 2.120 574 R HA 0.097 4.436 4.340 -0.001 0.000 0.234 574 R C 2.298 178.549 176.300 -0.083 0.000 1.123 574 R CA 0.563 56.619 56.100 -0.074 0.000 0.975 574 R CB -0.397 29.838 30.300 -0.108 0.000 0.866 574 R HN 0.312 nan 8.270 nan 0.000 0.446 575 L N 1.046 122.199 121.223 -0.118 0.000 2.675 575 L HA -0.040 4.300 4.340 -0.001 0.000 0.238 575 L C 0.069 176.868 176.870 -0.117 0.000 1.155 575 L CA 0.111 54.882 54.840 -0.116 0.000 0.881 575 L CB -0.434 41.545 42.059 -0.134 0.000 1.008 575 L HN 0.223 nan 8.230 nan 0.000 0.443 576 D N 0.901 121.242 120.400 -0.098 0.000 2.697 576 D HA -0.207 4.432 4.640 -0.001 0.000 0.238 576 D C -0.246 175.986 176.300 -0.113 0.000 1.152 576 D CA 0.740 54.699 54.000 -0.067 0.000 0.666 576 D CB -0.870 39.910 40.800 -0.034 0.000 1.037 576 D HN 0.210 nan 8.370 nan 0.000 0.423 577 L N 0.000 121.071 121.223 -0.254 0.000 2.949 577 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 577 L CA 0.000 54.620 54.840 -0.367 0.000 0.813 577 L CB 0.000 41.352 42.059 -1.178 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502