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 2r7g_1_A DATA FIRST_RESID 380 DATA SEQUENCE NTIQQLMMIL NSASDQPSEN LISYFNNCTV NPKESILKRV KDIGYIFKEK DATA SEQUENCE FAKAVGQGCV EIGSQRYKLG VRLYYRVMES MLKSEEERLS IQNFSKLLND DATA SEQUENCE NIFHMSLLAC ALEVVMATYS RSTXXXXXXG TDLSFPWILN VLNLKAFDFY DATA SEQUENCE KVIESFIKAE GNLTREMIKH LERCEHRIME SLAWLSDSPL FDLIKQSKDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKSTSLSL FYKKVYRLAY LRLNTLCERL LSEHPELEHI DATA SEQUENCE IWTLFQHTLQ NEYELMRDRH LDQIMMCSMY GICKVKNIDL KFKIIVTAYK DATA SEQUENCE DLPHAVQETF KRVLIKEEEY DSIIVFYNSV FMQRLKTNIL QYASTRPPTL DATA SEQUENCE SPIPHI 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 380 N HA 0.000 nan 4.740 nan 0.000 0.220 380 N C 0.000 175.508 175.510 -0.004 0.000 1.280 380 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 380 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 381 T N -2.453 112.096 114.554 -0.008 0.000 2.916 381 T HA 0.480 5.018 4.350 0.313 0.000 0.292 381 T C 1.220 175.910 174.700 -0.017 0.000 1.064 381 T CA -0.906 61.187 62.100 -0.011 0.000 1.011 381 T CB 1.550 70.410 68.868 -0.012 0.000 1.152 381 T HN 0.507 nan 8.240 nan 0.000 0.510 382 I N 0.603 121.157 120.570 -0.026 0.000 2.127 382 I HA -0.232 4.125 4.170 0.313 0.000 0.241 382 I C 3.032 179.124 176.117 -0.043 0.000 1.075 382 I CA 1.732 63.006 61.300 -0.043 0.000 1.334 382 I CB -0.340 37.622 38.000 -0.064 0.000 1.040 382 I HN 0.820 nan 8.210 nan 0.000 0.405 383 Q N 0.553 120.332 119.800 -0.034 0.000 2.096 383 Q HA -0.297 4.231 4.340 0.313 0.000 0.204 383 Q C 2.242 178.231 176.000 -0.019 0.000 0.982 383 Q CA 1.817 57.603 55.803 -0.027 0.000 0.850 383 Q CB -0.002 28.724 28.738 -0.019 0.000 0.901 383 Q HN 0.531 nan 8.270 nan 0.000 0.422 384 Q N 0.055 119.846 119.800 -0.016 0.000 2.061 384 Q HA -0.167 4.361 4.340 0.313 0.000 0.204 384 Q C 2.184 178.177 176.000 -0.012 0.000 0.984 384 Q CA 1.435 57.231 55.803 -0.012 0.000 0.846 384 Q CB -0.180 28.551 28.738 -0.011 0.000 0.902 384 Q HN 0.436 nan 8.270 nan 0.000 0.421 385 L N 0.003 121.218 121.223 -0.014 0.000 2.017 385 L HA -0.183 4.345 4.340 0.313 0.000 0.208 385 L C 2.120 178.984 176.870 -0.010 0.000 1.073 385 L CA 1.116 55.950 54.840 -0.010 0.000 0.745 385 L CB -0.122 41.934 42.059 -0.006 0.000 0.894 385 L HN 0.417 nan 8.230 nan 0.000 0.432 386 M N -1.386 118.203 119.600 -0.019 0.000 2.229 386 M HA -0.234 4.434 4.480 0.313 0.000 0.264 386 M C 2.162 178.461 176.300 -0.001 0.000 1.063 386 M CA 1.572 56.863 55.300 -0.015 0.000 1.114 386 M CB -0.990 31.586 32.600 -0.039 0.000 1.387 386 M HN 0.300 nan 8.290 nan 0.000 0.420 387 M N 0.543 120.140 119.600 -0.004 0.000 2.086 387 M HA -0.125 4.542 4.480 0.313 0.000 0.261 387 M C 1.999 178.299 176.300 0.000 0.000 1.067 387 M CA 1.628 56.928 55.300 -0.000 0.000 1.116 387 M CB -0.389 32.209 32.600 -0.003 0.000 1.348 387 M HN 0.111 nan 8.290 nan 0.000 0.407 388 I N -0.456 120.112 120.570 -0.003 0.000 2.118 388 I HA -0.370 3.988 4.170 0.313 0.000 0.241 388 I C 2.067 178.184 176.117 0.001 0.000 1.070 388 I CA 1.456 62.753 61.300 -0.004 0.000 1.327 388 I CB -0.542 37.452 38.000 -0.010 0.000 1.034 388 I HN 0.308 nan 8.210 nan 0.000 0.405 389 L N 0.029 121.255 121.223 0.005 0.000 2.131 389 L HA -0.198 4.329 4.340 0.313 0.000 0.210 389 L C 1.933 178.813 176.870 0.016 0.000 1.092 389 L CA 1.488 56.336 54.840 0.013 0.000 0.759 389 L CB -0.791 41.279 42.059 0.019 0.000 0.903 389 L HN 0.296 nan 8.230 nan 0.000 0.435 390 N N -0.794 117.915 118.700 0.016 0.000 2.396 390 N HA -0.101 4.826 4.740 0.313 0.000 0.180 390 N C 1.730 177.248 175.510 0.013 0.000 1.028 390 N CA 0.860 53.921 53.050 0.019 0.000 0.893 390 N CB 0.130 38.630 38.487 0.022 0.000 0.967 390 N HN 0.109 nan 8.380 nan 0.000 0.440 391 S N -0.415 115.290 115.700 0.008 0.000 2.503 391 S HA 0.289 4.946 4.470 0.313 0.000 0.217 391 S C 0.734 175.336 174.600 0.004 0.000 0.999 391 S CA -0.296 57.907 58.200 0.004 0.000 0.914 391 S CB 0.216 63.416 63.200 -0.000 0.000 0.782 391 S HN 0.398 nan 8.310 nan 0.000 0.520 392 A N 1.520 124.345 122.820 0.008 0.000 2.313 392 A HA 0.586 5.094 4.320 0.313 0.000 0.261 392 A C 0.454 178.048 177.584 0.017 0.000 1.090 392 A CA -0.282 51.762 52.037 0.011 0.000 0.807 392 A CB 0.320 19.331 19.000 0.019 0.000 1.055 392 A HN 0.228 nan 8.150 nan 0.000 0.492 393 S N -0.779 114.929 115.700 0.013 0.000 2.584 393 S HA 0.182 4.840 4.470 0.313 0.000 0.273 393 S C 0.437 175.068 174.600 0.052 0.000 1.311 393 S CA -0.566 57.640 58.200 0.011 0.000 1.034 393 S CB 0.364 63.550 63.200 -0.024 0.000 0.939 393 S HN 0.592 nan 8.310 nan 0.000 0.513 394 D N 1.751 122.184 120.400 0.055 0.000 2.347 394 D HA 0.047 4.874 4.640 0.313 0.000 0.215 394 D C 0.357 176.737 176.300 0.133 0.000 0.976 394 D CA 0.906 54.972 54.000 0.110 0.000 0.884 394 D CB 0.272 41.117 40.800 0.075 0.000 0.915 394 D HN 0.455 nan 8.370 nan 0.000 0.526 395 Q N 0.299 120.089 119.800 -0.016 0.000 2.297 395 Q HA 0.384 4.912 4.340 0.313 0.000 0.268 395 Q C -2.394 173.329 176.000 -0.460 0.000 1.045 395 Q CA -2.057 53.647 55.803 -0.165 0.000 0.861 395 Q CB 1.448 30.133 28.738 -0.089 0.000 1.344 395 Q HN -0.060 nan 8.270 nan 0.000 0.452 396 P HA -0.010 nan 4.420 nan 0.000 0.269 396 P C -0.282 176.810 177.300 -0.347 0.000 1.209 396 P CA 0.075 62.764 63.100 -0.686 0.000 0.776 396 P CB 0.455 31.882 31.700 -0.455 0.000 0.876 397 S N 1.500 117.029 115.700 -0.285 0.000 2.596 397 S HA 0.064 4.721 4.470 0.313 0.000 0.260 397 S C 1.201 175.674 174.600 -0.211 0.000 1.336 397 S CA -0.291 57.791 58.200 -0.197 0.000 0.993 397 S CB 0.384 63.492 63.200 -0.154 0.000 0.923 397 S HN 0.361 nan 8.310 nan 0.000 0.567 398 E N 1.282 121.383 120.200 -0.165 0.000 2.118 398 E HA -0.149 4.388 4.350 0.313 0.000 0.195 398 E C 1.800 178.267 176.600 -0.220 0.000 0.992 398 E CA 1.258 57.558 56.400 -0.165 0.000 0.804 398 E CB -0.813 28.814 29.700 -0.121 0.000 0.741 398 E HN 0.768 nan 8.360 nan 0.000 0.458 399 N N 0.265 118.829 118.700 -0.228 0.000 2.084 399 N HA -0.116 4.811 4.740 0.313 0.000 0.190 399 N C 2.056 177.321 175.510 -0.408 0.000 1.030 399 N CA 0.671 53.535 53.050 -0.311 0.000 0.849 399 N CB -0.092 38.264 38.487 -0.218 0.000 1.012 399 N HN 0.070 nan 8.380 nan 0.000 0.423 400 L N 1.154 122.184 121.223 -0.321 0.000 2.012 400 L HA -0.184 4.344 4.340 0.313 0.000 0.210 400 L C 2.210 178.543 176.870 -0.895 0.000 1.073 400 L CA 1.144 55.702 54.840 -0.469 0.000 0.748 400 L CB -0.385 41.377 42.059 -0.495 0.000 0.891 400 L HN 0.263 nan 8.230 nan 0.000 0.431 401 I N -0.969 119.214 120.570 -0.645 0.000 2.264 401 I HA -0.308 4.049 4.170 0.313 0.000 0.248 401 I C 2.595 178.578 176.117 -0.223 0.000 1.111 401 I CA 1.109 62.160 61.300 -0.415 0.000 1.382 401 I CB -0.256 37.641 38.000 -0.171 0.000 1.060 401 I HN 0.215 nan 8.210 nan 0.000 0.418 402 S N 0.040 115.587 115.700 -0.255 0.000 2.359 402 S HA -0.219 4.439 4.470 0.313 0.000 0.224 402 S C 1.949 176.489 174.600 -0.101 0.000 1.035 402 S CA 1.478 59.558 58.200 -0.199 0.000 1.018 402 S CB -0.429 62.589 63.200 -0.304 0.000 0.876 402 S HN 0.334 nan 8.310 nan 0.000 0.448 403 Y N 0.767 121.031 120.300 -0.061 0.000 2.181 403 Y HA -0.079 4.661 4.550 0.315 0.000 0.288 403 Y C 2.143 178.208 175.900 0.275 0.000 1.146 403 Y CA 0.411 58.581 58.100 0.116 0.000 1.164 403 Y CB -0.821 37.696 38.460 0.096 0.000 0.982 403 Y HN 0.205 nan 8.280 nan 0.000 0.515 404 F N 0.099 120.200 119.950 0.252 0.000 2.102 404 F HA -0.192 4.522 4.527 0.311 0.000 0.298 404 F C 2.039 177.917 175.800 0.131 0.000 1.105 404 F CA 0.977 59.084 58.000 0.178 0.000 1.239 404 F CB -1.321 37.752 39.000 0.123 0.000 0.991 404 F HN 0.094 nan 8.300 nan 0.000 0.474 405 N N 0.280 119.151 118.700 0.285 0.000 2.453 405 N HA -0.124 4.803 4.740 0.313 0.000 0.183 405 N C 1.082 176.670 175.510 0.130 0.000 1.041 405 N CA 0.685 53.833 53.050 0.164 0.000 0.900 405 N CB -0.774 37.769 38.487 0.094 0.000 0.961 405 N HN 0.471 nan 8.380 nan 0.000 0.443 406 N N -0.579 118.214 118.700 0.155 0.000 2.398 406 N HA 0.066 4.993 4.740 0.313 0.000 0.188 406 N C -0.294 175.288 175.510 0.119 0.000 1.122 406 N CA -0.188 52.932 53.050 0.117 0.000 0.866 406 N CB 0.362 38.922 38.487 0.121 0.000 0.970 406 N HN 0.052 nan 8.380 nan 0.000 0.462 407 C N 0.424 119.824 119.300 0.166 0.000 2.601 407 C HA 0.071 4.719 4.460 0.313 0.000 0.409 407 C C 2.221 177.264 174.990 0.088 0.000 1.293 407 C CA -0.362 58.739 59.018 0.140 0.000 2.101 407 C CB 0.940 28.787 27.740 0.179 0.000 2.639 407 C HN 0.408 nan 8.230 nan 0.000 0.592 408 T N 1.752 116.343 114.554 0.062 0.000 2.699 408 T HA -0.109 4.429 4.350 0.313 0.000 0.268 408 T C 0.631 175.360 174.700 0.048 0.000 1.036 408 T CA 1.319 63.445 62.100 0.044 0.000 1.147 408 T CB -0.016 68.871 68.868 0.031 0.000 0.862 408 T HN 0.571 nan 8.240 nan 0.000 0.446 409 V N 2.785 122.733 119.914 0.056 0.000 2.357 409 V HA 0.317 4.624 4.120 0.313 0.000 0.284 409 V C -0.023 176.106 176.094 0.059 0.000 1.018 409 V CA -1.328 61.002 62.300 0.049 0.000 0.841 409 V CB 1.540 33.388 31.823 0.042 0.000 0.991 409 V HN 0.293 nan 8.190 nan 0.000 0.437 410 N N 7.524 126.256 118.700 0.054 0.000 2.431 410 N HA 0.171 5.099 4.740 0.313 0.000 0.265 410 N C -1.570 173.947 175.510 0.011 0.000 1.184 410 N CA -1.092 51.994 53.050 0.061 0.000 0.943 410 N CB 1.852 40.378 38.487 0.065 0.000 1.080 410 N HN 0.403 nan 8.380 nan 0.000 0.477 411 P HA 0.075 nan 4.420 nan 0.000 0.261 411 P C 0.953 178.071 177.300 -0.304 0.000 1.268 411 P CA 0.203 63.208 63.100 -0.158 0.000 0.833 411 P CB 0.566 32.154 31.700 -0.186 0.000 1.231 412 K N 1.054 121.313 120.400 -0.234 0.000 2.009 412 K HA -0.171 4.337 4.320 0.313 0.000 0.210 412 K C 1.893 178.437 176.600 -0.092 0.000 1.049 412 K CA 1.412 57.587 56.287 -0.185 0.000 0.929 412 K CB -0.042 32.528 32.500 0.116 0.000 0.714 412 K HN -0.108 nan 8.250 nan 0.000 0.440 413 E N 0.414 120.591 120.200 -0.038 0.000 2.077 413 E HA -0.117 4.420 4.350 0.313 0.000 0.193 413 E C 2.177 178.760 176.600 -0.029 0.000 0.989 413 E CA 1.002 57.396 56.400 -0.009 0.000 0.800 413 E CB -0.283 29.422 29.700 0.008 0.000 0.746 413 E HN 0.235 nan 8.360 nan 0.000 0.452 414 S N 0.908 116.571 115.700 -0.062 0.000 2.370 414 S HA -0.119 4.539 4.470 0.313 0.000 0.226 414 S C 2.127 176.662 174.600 -0.107 0.000 1.033 414 S CA 0.876 59.034 58.200 -0.069 0.000 1.011 414 S CB -0.217 62.937 63.200 -0.077 0.000 0.852 414 S HN 0.209 nan 8.310 nan 0.000 0.457 415 I N 1.166 121.623 120.570 -0.189 0.000 2.202 415 I HA -0.174 4.183 4.170 0.313 0.000 0.242 415 I C 2.020 178.146 176.117 0.014 0.000 1.091 415 I CA 1.062 62.242 61.300 -0.200 0.000 1.368 415 I CB -0.354 37.443 38.000 -0.339 0.000 1.058 415 I HN 0.232 nan 8.210 nan 0.000 0.410 416 L N 0.371 121.629 121.223 0.058 0.000 2.046 416 L HA -0.215 4.313 4.340 0.313 0.000 0.208 416 L C 2.490 179.414 176.870 0.090 0.000 1.077 416 L CA 1.537 56.452 54.840 0.125 0.000 0.747 416 L CB -0.583 41.541 42.059 0.108 0.000 0.896 416 L HN 0.177 nan 8.230 nan 0.000 0.432 417 K N -0.350 120.081 120.400 0.052 0.000 2.103 417 K HA -0.149 4.358 4.320 0.313 0.000 0.204 417 K C 2.245 178.879 176.600 0.056 0.000 1.052 417 K CA 0.798 57.119 56.287 0.057 0.000 0.945 417 K CB -0.122 32.403 32.500 0.041 0.000 0.722 417 K HN 0.171 nan 8.250 nan 0.000 0.443 418 R N 1.135 121.649 120.500 0.024 0.000 2.073 418 R HA -0.125 4.402 4.340 0.313 0.000 0.234 418 R C 2.080 178.397 176.300 0.029 0.000 1.134 418 R CA 1.244 57.352 56.100 0.013 0.000 0.952 418 R CB -0.264 30.016 30.300 -0.034 0.000 0.850 418 R HN -0.034 nan 8.270 nan 0.000 0.433 419 V N 1.556 121.490 119.914 0.034 0.000 2.287 419 V HA -0.291 4.017 4.120 0.313 0.000 0.248 419 V C 2.464 178.648 176.094 0.149 0.000 1.053 419 V CA 2.260 64.601 62.300 0.068 0.000 1.027 419 V CB -0.521 31.349 31.823 0.077 0.000 0.646 419 V HN 0.418 nan 8.190 nan 0.000 0.447 420 K N -0.201 120.264 120.400 0.108 0.000 2.026 420 K HA -0.210 4.297 4.320 0.313 0.000 0.208 420 K C 1.872 178.512 176.600 0.067 0.000 1.048 420 K CA 1.964 58.289 56.287 0.064 0.000 0.929 420 K CB -0.234 32.308 32.500 0.071 0.000 0.713 420 K HN 0.447 nan 8.250 nan 0.000 0.439 421 D N 0.706 121.201 120.400 0.158 0.000 2.117 421 D HA -0.148 4.680 4.640 0.313 0.000 0.197 421 D C 1.839 178.240 176.300 0.170 0.000 0.987 421 D CA 0.916 55.074 54.000 0.264 0.000 0.829 421 D CB -0.090 40.795 40.800 0.141 0.000 0.961 421 D HN 0.197 nan 8.370 nan 0.000 0.460 422 I N 1.012 121.619 120.570 0.061 0.000 2.394 422 I HA -0.092 4.265 4.170 0.313 0.000 0.251 422 I C 2.491 178.461 176.117 -0.245 0.000 1.136 422 I CA 0.844 62.141 61.300 -0.004 0.000 1.425 422 I CB -1.593 36.438 38.000 0.052 0.000 1.079 422 I HN -0.029 nan 8.210 nan 0.000 0.425 423 G N 0.273 108.809 108.800 -0.440 0.000 2.469 423 G HA2 -0.306 3.841 3.960 0.313 0.000 0.219 423 G HA3 -0.306 3.841 3.960 0.313 0.000 0.219 423 G C 1.646 176.302 174.900 -0.407 0.000 1.150 423 G CA 0.718 45.288 45.100 -0.883 0.000 0.763 423 G HN 0.267 nan 8.290 nan 0.000 0.561 424 Y N 0.579 120.772 120.300 -0.179 0.000 2.097 424 Y HA -0.092 4.645 4.550 0.311 0.000 0.282 424 Y C 2.820 178.671 175.900 -0.082 0.000 1.152 424 Y CA 1.393 59.437 58.100 -0.093 0.000 1.136 424 Y CB -0.383 38.042 38.460 -0.058 0.000 0.975 424 Y HN 0.140 nan 8.280 nan 0.000 0.498 425 I N -1.601 119.030 120.570 0.102 0.000 2.202 425 I HA -0.310 4.048 4.170 0.313 0.000 0.242 425 I C 2.223 178.343 176.117 0.006 0.000 1.091 425 I CA 1.419 62.739 61.300 0.034 0.000 1.368 425 I CB -0.471 37.536 38.000 0.012 0.000 1.058 425 I HN 0.129 nan 8.210 nan 0.000 0.410 426 F N 2.577 122.426 119.950 -0.167 0.000 2.102 426 F HA -0.278 4.434 4.527 0.309 0.000 0.298 426 F C 2.633 178.433 175.800 0.001 0.000 1.105 426 F CA 2.019 59.950 58.000 -0.115 0.000 1.239 426 F CB -0.258 38.586 39.000 -0.260 0.000 0.991 426 F HN -0.036 nan 8.300 nan 0.000 0.474 427 K N -0.504 119.959 120.400 0.104 0.000 2.148 427 K HA -0.138 4.369 4.320 0.313 0.000 0.204 427 K C 1.592 178.238 176.600 0.076 0.000 1.050 427 K CA 1.539 57.889 56.287 0.105 0.000 0.942 427 K CB -0.456 32.082 32.500 0.063 0.000 0.724 427 K HN 0.232 nan 8.250 nan 0.000 0.446 428 E N 1.690 121.914 120.200 0.040 0.000 2.112 428 E HA -0.060 4.478 4.350 0.313 0.000 0.190 428 E C 1.779 178.390 176.600 0.019 0.000 0.979 428 E CA 1.031 57.453 56.400 0.038 0.000 0.814 428 E CB 0.054 29.776 29.700 0.035 0.000 0.762 428 E HN 0.435 nan 8.360 nan 0.000 0.460 429 K N -0.046 120.338 120.400 -0.026 0.000 2.155 429 K HA -0.049 4.459 4.320 0.313 0.000 0.203 429 K C 2.050 178.702 176.600 0.087 0.000 1.052 429 K CA 0.563 56.833 56.287 -0.029 0.000 0.948 429 K CB -0.195 32.212 32.500 -0.155 0.000 0.728 429 K HN 0.020 nan 8.250 nan 0.000 0.448 430 F N 1.918 121.786 119.950 -0.136 0.000 2.102 430 F HA -0.223 4.490 4.527 0.310 0.000 0.298 430 F C 2.217 177.985 175.800 -0.054 0.000 1.105 430 F CA 1.537 59.478 58.000 -0.098 0.000 1.239 430 F CB -0.221 38.612 39.000 -0.278 0.000 0.991 430 F HN -0.032 nan 8.300 nan 0.000 0.474 431 A N -0.094 122.812 122.820 0.144 0.000 1.933 431 A HA -0.220 4.287 4.320 0.313 0.000 0.218 431 A C 2.265 179.825 177.584 -0.039 0.000 1.175 431 A CA 1.766 53.834 52.037 0.051 0.000 0.628 431 A CB -0.811 18.244 19.000 0.091 0.000 0.814 431 A HN 0.461 nan 8.150 nan 0.000 0.444 432 K N -0.428 119.960 120.400 -0.019 0.000 2.057 432 K HA -0.108 4.399 4.320 0.313 0.000 0.207 432 K C 2.122 178.687 176.600 -0.060 0.000 1.049 432 K CA 1.211 57.482 56.287 -0.026 0.000 0.931 432 K CB -0.263 32.235 32.500 -0.003 0.000 0.714 432 K HN 0.414 nan 8.250 nan 0.000 0.440 433 A N -0.015 122.751 122.820 -0.090 0.000 1.929 433 A HA -0.041 4.466 4.320 0.313 0.000 0.216 433 A C 1.966 179.379 177.584 -0.285 0.000 1.176 433 A CA 1.273 53.214 52.037 -0.159 0.000 0.628 433 A CB 0.055 18.949 19.000 -0.177 0.000 0.816 433 A HN 0.164 nan 8.150 nan 0.000 0.444 434 V N -1.788 117.889 119.914 -0.395 0.000 3.379 434 V HA 0.472 4.780 4.120 0.313 0.000 0.249 434 V C 0.980 176.946 176.094 -0.213 0.000 1.184 434 V CA 0.796 62.858 62.300 -0.397 0.000 1.106 434 V CB -0.180 31.222 31.823 -0.701 0.000 0.826 434 V HN 1.048 nan 8.190 nan 0.000 0.465 435 G N -1.087 107.623 108.800 -0.150 0.000 2.351 435 G HA2 0.352 4.500 3.960 0.313 0.000 0.472 435 G HA3 0.352 4.500 3.960 0.313 0.000 0.472 435 G C 0.029 174.910 174.900 -0.031 0.000 1.570 435 G CA 0.348 45.403 45.100 -0.074 0.000 0.921 435 G HN 0.227 nan 8.290 nan 0.000 0.674 436 Q N -0.131 119.661 119.800 -0.014 0.000 2.226 436 Q HA 0.178 4.705 4.340 0.313 0.000 0.204 436 Q C 2.677 178.691 176.000 0.023 0.000 0.975 436 Q CA 2.634 58.442 55.803 0.008 0.000 0.866 436 Q CB -0.315 28.426 28.738 0.004 0.000 0.915 436 Q HN 2.351 nan 8.270 nan 0.000 0.440 437 G N -1.283 107.528 108.800 0.018 0.000 2.776 437 G HA2 0.050 4.198 3.960 0.313 0.000 0.209 437 G HA3 0.050 4.198 3.960 0.313 0.000 0.209 437 G C 1.128 176.058 174.900 0.049 0.000 1.145 437 G CA 0.933 46.049 45.100 0.027 0.000 0.791 437 G HN 0.620 nan 8.290 nan 0.000 0.530 438 C N 1.119 120.464 119.300 0.074 0.000 2.780 438 C HA 0.212 4.860 4.460 0.313 0.000 0.287 438 C C 2.652 177.775 174.990 0.221 0.000 1.288 438 C CA -0.236 58.874 59.018 0.154 0.000 1.713 438 C CB -0.850 26.996 27.740 0.176 0.000 1.955 438 C HN 0.391 nan 8.230 nan 0.000 0.613 439 V N 0.589 120.587 119.914 0.141 0.000 2.332 439 V HA -0.122 4.185 4.120 0.313 0.000 0.248 439 V C 2.325 178.458 176.094 0.064 0.000 1.055 439 V CA 2.832 65.205 62.300 0.122 0.000 1.038 439 V CB -1.476 30.392 31.823 0.076 0.000 0.651 439 V HN 0.557 nan 8.190 nan 0.000 0.450 440 E N 0.789 121.014 120.200 0.043 0.000 2.158 440 E HA -0.046 4.492 4.350 0.313 0.000 0.191 440 E C 2.055 178.642 176.600 -0.021 0.000 0.982 440 E CA 1.375 57.782 56.400 0.011 0.000 0.823 440 E CB -0.481 29.228 29.700 0.014 0.000 0.766 440 E HN 0.553 nan 8.360 nan 0.000 0.468 441 I N 1.586 122.147 120.570 -0.014 0.000 2.208 441 I HA -0.127 4.230 4.170 0.313 0.000 0.245 441 I C 2.841 178.785 176.117 -0.287 0.000 1.097 441 I CA 1.678 62.930 61.300 -0.080 0.000 1.363 441 I CB -1.466 36.544 38.000 0.016 0.000 1.051 441 I HN 0.383 nan 8.210 nan 0.000 0.413 442 G N -0.465 108.085 108.800 -0.417 0.000 2.418 442 G HA2 -0.277 3.870 3.960 0.313 0.000 0.217 442 G HA3 -0.277 3.870 3.960 0.313 0.000 0.217 442 G C 1.870 176.645 174.900 -0.210 0.000 1.158 442 G CA 1.125 45.697 45.100 -0.881 0.000 0.771 442 G HN 0.422 nan 8.290 nan 0.000 0.545 443 S N -0.466 115.191 115.700 -0.071 0.000 2.370 443 S HA -0.141 4.516 4.470 0.313 0.000 0.226 443 S C 2.469 177.075 174.600 0.010 0.000 1.033 443 S CA 1.738 59.946 58.200 0.015 0.000 1.011 443 S CB -0.244 62.958 63.200 0.002 0.000 0.852 443 S HN 0.331 nan 8.310 nan 0.000 0.457 444 Q N 0.798 120.568 119.800 -0.050 0.000 2.083 444 Q HA 0.066 4.593 4.340 0.313 0.000 0.198 444 Q C 2.394 178.358 176.000 -0.061 0.000 0.969 444 Q CA 1.119 56.897 55.803 -0.042 0.000 0.838 444 Q CB -0.416 28.298 28.738 -0.039 0.000 0.900 444 Q HN 0.587 nan 8.270 nan 0.000 0.436 445 R N -0.590 119.828 120.500 -0.137 0.000 2.092 445 R HA -0.151 4.376 4.340 0.313 0.000 0.231 445 R C 2.188 178.405 176.300 -0.138 0.000 1.119 445 R CA 1.193 57.218 56.100 -0.125 0.000 0.970 445 R CB -0.451 29.695 30.300 -0.256 0.000 0.864 445 R HN 0.225 nan 8.270 nan 0.000 0.440 446 Y N 2.240 122.335 120.300 -0.340 0.000 2.128 446 Y HA -0.258 4.478 4.550 0.311 0.000 0.284 446 Y C 1.946 177.685 175.900 -0.269 0.000 1.154 446 Y CA 1.570 59.359 58.100 -0.518 0.000 1.149 446 Y CB -0.051 38.122 38.460 -0.480 0.000 0.976 446 Y HN -0.125 nan 8.280 nan 0.000 0.505 447 K N -0.149 120.148 120.400 -0.171 0.000 2.063 447 K HA -0.192 4.316 4.320 0.313 0.000 0.208 447 K C 2.076 178.580 176.600 -0.161 0.000 1.048 447 K CA 1.803 57.993 56.287 -0.162 0.000 0.928 447 K CB -0.387 32.094 32.500 -0.032 0.000 0.713 447 K HN 0.371 nan 8.250 nan 0.000 0.442 448 L N -0.103 121.057 121.223 -0.105 0.000 2.046 448 L HA -0.134 4.394 4.340 0.313 0.000 0.208 448 L C 2.565 179.386 176.870 -0.082 0.000 1.077 448 L CA 1.357 56.170 54.840 -0.045 0.000 0.747 448 L CB -0.905 41.177 42.059 0.037 0.000 0.896 448 L HN 0.354 nan 8.230 nan 0.000 0.432 449 G N -0.196 108.498 108.800 -0.176 0.000 2.446 449 G HA2 -0.221 3.927 3.960 0.313 0.000 0.217 449 G HA3 -0.221 3.927 3.960 0.313 0.000 0.217 449 G C 1.597 176.345 174.900 -0.253 0.000 1.168 449 G CA 1.010 45.983 45.100 -0.211 0.000 0.771 449 G HN 0.188 nan 8.290 nan 0.000 0.551 450 V N 0.761 120.409 119.914 -0.443 0.000 2.343 450 V HA -0.200 4.108 4.120 0.313 0.000 0.247 450 V C 2.947 178.990 176.094 -0.085 0.000 1.051 450 V CA 2.167 64.248 62.300 -0.365 0.000 1.036 450 V CB -0.502 31.051 31.823 -0.451 0.000 0.654 450 V HN 0.333 nan 8.190 nan 0.000 0.451 451 R N -0.569 119.916 120.500 -0.025 0.000 2.096 451 R HA -0.150 4.378 4.340 0.313 0.000 0.235 451 R C 2.210 178.549 176.300 0.065 0.000 1.127 451 R CA 1.414 57.562 56.100 0.079 0.000 0.968 451 R CB -0.515 29.812 30.300 0.046 0.000 0.861 451 R HN 0.375 nan 8.270 nan 0.000 0.440 452 L N 0.133 121.376 121.223 0.034 0.000 2.056 452 L HA -0.170 4.357 4.340 0.313 0.000 0.207 452 L C 2.121 179.015 176.870 0.039 0.000 1.078 452 L CA 1.600 56.463 54.840 0.039 0.000 0.749 452 L CB -0.754 41.361 42.059 0.092 0.000 0.901 452 L HN 0.136 nan 8.230 nan 0.000 0.433 453 Y N -0.895 119.347 120.300 -0.096 0.000 2.097 453 Y HA -0.342 4.393 4.550 0.309 0.000 0.282 453 Y C 2.283 178.112 175.900 -0.118 0.000 1.152 453 Y CA 2.130 60.144 58.100 -0.144 0.000 1.136 453 Y CB -0.777 37.513 38.460 -0.283 0.000 0.975 453 Y HN 0.261 nan 8.280 nan 0.000 0.498 454 Y N 0.588 120.794 120.300 -0.156 0.000 2.181 454 Y HA -0.167 4.572 4.550 0.315 0.000 0.288 454 Y C 2.732 178.526 175.900 -0.177 0.000 1.146 454 Y CA 1.666 59.629 58.100 -0.228 0.000 1.164 454 Y CB -0.765 37.654 38.460 -0.069 0.000 0.982 454 Y HN 0.099 nan 8.280 nan 0.000 0.515 455 R N -0.657 119.857 120.500 0.024 0.000 2.070 455 R HA -0.138 4.390 4.340 0.313 0.000 0.233 455 R C 2.204 178.430 176.300 -0.124 0.000 1.137 455 R CA 1.791 57.863 56.100 -0.046 0.000 0.945 455 R CB -0.743 29.521 30.300 -0.060 0.000 0.845 455 R HN 0.165 nan 8.270 nan 0.000 0.430 456 V N 1.216 121.008 119.914 -0.204 0.000 2.427 456 V HA -0.255 4.053 4.120 0.313 0.000 0.248 456 V C 2.370 178.334 176.094 -0.216 0.000 1.051 456 V CA 1.585 63.704 62.300 -0.302 0.000 1.048 456 V CB -0.409 31.077 31.823 -0.562 0.000 0.666 456 V HN 0.387 nan 8.190 nan 0.000 0.456 457 M N -0.081 119.393 119.600 -0.210 0.000 2.080 457 M HA -0.262 4.406 4.480 0.313 0.000 0.260 457 M C 2.291 178.524 176.300 -0.110 0.000 1.068 457 M CA 2.369 57.575 55.300 -0.157 0.000 1.109 457 M CB -0.222 32.258 32.600 -0.200 0.000 1.342 457 M HN 0.452 nan 8.290 nan 0.000 0.405 458 E N -0.870 119.286 120.200 -0.073 0.000 2.077 458 E HA -0.216 4.321 4.350 0.313 0.000 0.193 458 E C 1.929 178.498 176.600 -0.051 0.000 0.989 458 E CA 1.629 58.014 56.400 -0.026 0.000 0.800 458 E CB -0.110 29.591 29.700 0.002 0.000 0.746 458 E HN 0.518 nan 8.360 nan 0.000 0.452 459 S N -0.225 115.425 115.700 -0.083 0.000 2.359 459 S HA -0.189 4.469 4.470 0.313 0.000 0.224 459 S C 2.021 176.555 174.600 -0.110 0.000 1.035 459 S CA 1.580 59.727 58.200 -0.089 0.000 1.018 459 S CB -0.174 62.955 63.200 -0.119 0.000 0.876 459 S HN 0.293 nan 8.310 nan 0.000 0.448 460 M N 0.540 120.056 119.600 -0.140 0.000 2.117 460 M HA -0.060 4.607 4.480 0.313 0.000 0.262 460 M C 2.105 178.264 176.300 -0.236 0.000 1.065 460 M CA 1.382 56.593 55.300 -0.148 0.000 1.114 460 M CB -0.484 32.055 32.600 -0.101 0.000 1.361 460 M HN 0.336 nan 8.290 nan 0.000 0.408 461 L N -0.228 120.775 121.223 -0.368 0.000 2.056 461 L HA -0.220 4.308 4.340 0.313 0.000 0.207 461 L C 2.450 179.089 176.870 -0.385 0.000 1.078 461 L CA 1.350 55.759 54.840 -0.719 0.000 0.749 461 L CB -0.683 40.675 42.059 -1.169 0.000 0.901 461 L HN 0.266 nan 8.230 nan 0.000 0.433 462 K N -0.294 120.016 120.400 -0.150 0.000 2.074 462 K HA -0.168 4.340 4.320 0.313 0.000 0.209 462 K C 2.330 178.952 176.600 0.036 0.000 1.048 462 K CA 1.770 58.096 56.287 0.064 0.000 0.926 462 K CB -0.197 32.352 32.500 0.082 0.000 0.713 462 K HN 0.158 nan 8.250 nan 0.000 0.444 463 S N 0.902 116.589 115.700 -0.021 0.000 2.356 463 S HA -0.175 4.482 4.470 0.313 0.000 0.223 463 S C 1.929 176.535 174.600 0.010 0.000 1.032 463 S CA 1.421 59.614 58.200 -0.012 0.000 1.005 463 S CB -0.168 63.009 63.200 -0.039 0.000 0.867 463 S HN 0.308 nan 8.310 nan 0.000 0.449 464 E N 1.433 121.632 120.200 -0.003 0.000 2.077 464 E HA -0.181 4.357 4.350 0.313 0.000 0.193 464 E C 2.007 178.704 176.600 0.161 0.000 0.989 464 E CA 1.498 57.939 56.400 0.068 0.000 0.800 464 E CB -0.195 29.536 29.700 0.051 0.000 0.746 464 E HN 0.603 nan 8.360 nan 0.000 0.452 465 E N -0.164 120.183 120.200 0.245 0.000 2.077 465 E HA -0.273 4.264 4.350 0.313 0.000 0.193 465 E C 1.922 178.576 176.600 0.090 0.000 0.989 465 E CA 1.385 57.898 56.400 0.189 0.000 0.800 465 E CB -0.132 29.734 29.700 0.277 0.000 0.746 465 E HN 0.187 nan 8.360 nan 0.000 0.452 466 E N 1.020 121.269 120.200 0.082 0.000 2.058 466 E HA -0.192 4.345 4.350 0.313 0.000 0.194 466 E C 2.068 178.687 176.600 0.030 0.000 0.997 466 E CA 1.662 58.090 56.400 0.048 0.000 0.801 466 E CB -0.110 29.613 29.700 0.039 0.000 0.746 466 E HN 0.208 nan 8.360 nan 0.000 0.450 467 R N -0.518 119.999 120.500 0.030 0.000 2.092 467 R HA 0.026 4.554 4.340 0.313 0.000 0.231 467 R C 2.180 178.488 176.300 0.014 0.000 1.119 467 R CA 1.427 57.538 56.100 0.018 0.000 0.970 467 R CB -0.174 30.136 30.300 0.016 0.000 0.864 467 R HN 0.266 nan 8.270 nan 0.000 0.440 468 L N 0.221 121.453 121.223 0.016 0.000 2.616 468 L HA 0.122 4.650 4.340 0.313 0.000 0.229 468 L C 0.816 177.678 176.870 -0.013 0.000 1.110 468 L CA 0.209 55.048 54.840 -0.001 0.000 0.884 468 L CB 0.256 42.311 42.059 -0.006 0.000 1.115 468 L HN 0.250 nan 8.230 nan 0.000 0.481 469 S N -0.268 115.429 115.700 -0.005 0.000 3.476 469 S HA -0.267 4.391 4.470 0.313 0.000 0.309 469 S C -0.052 174.528 174.600 -0.033 0.000 1.222 469 S CA 1.243 59.437 58.200 -0.010 0.000 0.922 469 S CB -2.182 61.013 63.200 -0.009 0.000 1.023 469 S HN 0.474 nan 8.310 nan 0.000 0.591 470 I N -0.025 120.506 120.570 -0.065 0.000 2.918 470 I HA 0.375 4.733 4.170 0.313 0.000 0.301 470 I C -1.028 174.927 176.117 -0.270 0.000 1.312 470 I CA -0.792 60.434 61.300 -0.123 0.000 1.007 470 I CB 1.954 39.885 38.000 -0.115 0.000 1.281 470 I HN 0.313 nan 8.210 nan 0.000 0.440 471 Q N 5.657 125.235 119.800 -0.370 0.000 2.322 471 Q HA 0.290 4.818 4.340 0.313 0.000 0.256 471 Q C -0.572 175.019 176.000 -0.681 0.000 0.960 471 Q CA -0.208 55.076 55.803 -0.864 0.000 0.934 471 Q CB 0.794 29.215 28.738 -0.528 0.000 1.200 471 Q HN 0.392 nan 8.270 nan 0.000 0.435 472 N N 4.040 122.249 118.700 -0.818 0.000 2.752 472 N HA 0.176 5.104 4.740 0.313 0.000 0.260 472 N C -0.923 174.507 175.510 -0.132 0.000 1.562 472 N CA -0.065 52.792 53.050 -0.322 0.000 0.788 472 N CB 0.366 38.751 38.487 -0.171 0.000 1.192 472 N HN 0.575 nan 8.380 nan 0.000 0.503 473 F N -0.178 119.758 119.950 -0.024 0.000 2.706 473 F HA 0.146 4.862 4.527 0.314 0.000 0.313 473 F C 2.256 178.046 175.800 -0.016 0.000 1.096 473 F CA -0.420 57.551 58.000 -0.049 0.000 1.219 473 F CB 0.757 39.737 39.000 -0.032 0.000 1.051 473 F HN 0.300 nan 8.300 nan 0.000 0.568 474 S N 1.074 116.872 115.700 0.164 0.000 2.348 474 S HA -0.173 4.485 4.470 0.313 0.000 0.221 474 S C 2.079 176.729 174.600 0.082 0.000 1.033 474 S CA 1.528 59.799 58.200 0.119 0.000 1.010 474 S CB -0.054 63.193 63.200 0.079 0.000 0.891 474 S HN 0.290 nan 8.310 nan 0.000 0.442 475 K N 0.244 120.675 120.400 0.052 0.000 2.097 475 K HA -0.085 4.423 4.320 0.313 0.000 0.206 475 K C 2.098 178.701 176.600 0.005 0.000 1.049 475 K CA 1.314 57.618 56.287 0.029 0.000 0.933 475 K CB -0.353 32.156 32.500 0.015 0.000 0.717 475 K HN 0.319 nan 8.250 nan 0.000 0.442 476 L N 1.155 122.352 121.223 -0.043 0.000 2.027 476 L HA -0.110 4.417 4.340 0.313 0.000 0.206 476 L C 1.840 178.630 176.870 -0.133 0.000 1.074 476 L CA 1.532 56.247 54.840 -0.207 0.000 0.745 476 L CB -0.207 41.626 42.059 -0.378 0.000 0.898 476 L HN 0.091 nan 8.230 nan 0.000 0.433 477 L N -0.287 120.943 121.223 0.012 0.000 2.395 477 L HA -0.052 4.476 4.340 0.313 0.000 0.218 477 L C 1.461 178.520 176.870 0.316 0.000 1.130 477 L CA 0.414 55.390 54.840 0.227 0.000 0.826 477 L CB -0.497 41.703 42.059 0.233 0.000 0.941 477 L HN 0.380 nan 8.230 nan 0.000 0.451 478 N N -0.624 118.179 118.700 0.173 0.000 2.280 478 N HA -0.032 4.895 4.740 0.313 0.000 0.192 478 N C 0.054 175.662 175.510 0.164 0.000 1.109 478 N CA 0.212 53.347 53.050 0.142 0.000 0.855 478 N CB 0.236 38.772 38.487 0.081 0.000 0.974 478 N HN 0.159 nan 8.380 nan 0.000 0.482 479 D N 0.958 121.478 120.400 0.200 0.000 2.374 479 D HA 0.027 4.854 4.640 0.313 0.000 0.240 479 D C 1.108 177.573 176.300 0.275 0.000 1.229 479 D CA -0.190 53.921 54.000 0.185 0.000 0.895 479 D CB 0.424 41.303 40.800 0.131 0.000 1.046 479 D HN 0.006 nan 8.370 nan 0.000 0.498 480 N N 4.199 123.021 118.700 0.203 0.000 2.137 480 N HA -0.194 4.733 4.740 0.313 0.000 0.190 480 N C 1.500 177.112 175.510 0.171 0.000 1.017 480 N CA 1.251 54.414 53.050 0.188 0.000 0.859 480 N CB 0.049 38.600 38.487 0.107 0.000 1.002 480 N HN 0.435 nan 8.380 nan 0.000 0.428 481 I N -0.060 120.595 120.570 0.142 0.000 2.315 481 I HA -0.160 4.197 4.170 0.313 0.000 0.248 481 I C 1.908 178.091 176.117 0.111 0.000 1.117 481 I CA 0.706 62.072 61.300 0.111 0.000 1.404 481 I CB -1.492 36.566 38.000 0.097 0.000 1.071 481 I HN 0.173 nan 8.210 nan 0.000 0.419 482 F N 2.453 122.388 119.950 -0.024 0.000 2.069 482 F HA -0.253 4.458 4.527 0.308 0.000 0.298 482 F C 2.838 178.572 175.800 -0.111 0.000 1.113 482 F CA 1.912 59.841 58.000 -0.117 0.000 1.214 482 F CB -0.650 38.219 39.000 -0.218 0.000 0.978 482 F HN 0.132 nan 8.300 nan 0.000 0.474 483 H N -0.287 118.726 119.070 -0.095 0.000 2.321 483 H HA -0.129 4.615 4.556 0.315 0.000 0.300 483 H C 2.384 177.625 175.328 -0.144 0.000 1.087 483 H CA 1.910 57.884 56.048 -0.124 0.000 1.319 483 H CB -0.405 29.397 29.762 0.066 0.000 1.379 483 H HN 0.270 nan 8.280 nan 0.000 0.501 484 M N 0.262 119.879 119.600 0.028 0.000 2.159 484 M HA -0.110 4.558 4.480 0.313 0.000 0.263 484 M C 2.394 178.668 176.300 -0.043 0.000 1.063 484 M CA 0.875 56.166 55.300 -0.015 0.000 1.110 484 M CB -0.767 31.851 32.600 0.031 0.000 1.374 484 M HN 0.070 nan 8.290 nan 0.000 0.411 485 S N 0.848 116.499 115.700 -0.081 0.000 2.371 485 S HA -0.033 4.625 4.470 0.313 0.000 0.224 485 S C 1.972 176.420 174.600 -0.252 0.000 1.029 485 S CA 0.766 58.890 58.200 -0.126 0.000 0.978 485 S CB -0.272 62.851 63.200 -0.128 0.000 0.833 485 S HN 0.451 nan 8.310 nan 0.000 0.466 486 L N 1.183 122.232 121.223 -0.289 0.000 2.056 486 L HA 0.034 4.561 4.340 0.313 0.000 0.207 486 L C 2.247 179.120 176.870 0.005 0.000 1.078 486 L CA 1.140 55.869 54.840 -0.185 0.000 0.749 486 L CB -0.234 41.629 42.059 -0.327 0.000 0.901 486 L HN 0.319 nan 8.230 nan 0.000 0.433 487 L N -0.434 120.732 121.223 -0.095 0.000 2.046 487 L HA -0.200 4.327 4.340 0.313 0.000 0.208 487 L C 2.680 179.486 176.870 -0.106 0.000 1.077 487 L CA 1.453 56.121 54.840 -0.288 0.000 0.747 487 L CB -0.436 41.259 42.059 -0.606 0.000 0.896 487 L HN 0.370 nan 8.230 nan 0.000 0.432 488 A N -1.148 121.658 122.820 -0.024 0.000 1.902 488 A HA -0.291 4.217 4.320 0.313 0.000 0.217 488 A C 2.441 180.149 177.584 0.207 0.000 1.181 488 A CA 1.807 53.941 52.037 0.163 0.000 0.623 488 A CB -1.355 17.843 19.000 0.330 0.000 0.818 488 A HN 0.640 nan 8.150 nan 0.000 0.443 489 C N -1.000 118.208 119.300 -0.153 0.000 2.453 489 C HA 0.118 4.766 4.460 0.313 0.000 0.277 489 C C 3.237 177.975 174.990 -0.419 0.000 1.262 489 C CA 1.049 59.771 59.018 -0.494 0.000 1.718 489 C CB -1.311 25.808 27.740 -1.035 0.000 2.031 489 C HN 0.686 nan 8.230 nan 0.000 0.480 490 A N 0.258 123.012 122.820 -0.111 0.000 1.883 490 A HA -0.142 4.366 4.320 0.313 0.000 0.217 490 A C 2.145 179.778 177.584 0.082 0.000 1.186 490 A CA 1.960 54.093 52.037 0.160 0.000 0.624 490 A CB -0.794 18.344 19.000 0.229 0.000 0.822 490 A HN 0.659 nan 8.150 nan 0.000 0.444 491 L N -0.999 120.257 121.223 0.054 0.000 2.131 491 L HA -0.188 4.340 4.340 0.313 0.000 0.210 491 L C 2.642 179.653 176.870 0.235 0.000 1.092 491 L CA 1.582 56.486 54.840 0.108 0.000 0.759 491 L CB -0.426 41.697 42.059 0.107 0.000 0.903 491 L HN 0.490 nan 8.230 nan 0.000 0.435 492 E N 0.327 120.679 120.200 0.254 0.000 2.058 492 E HA -0.182 4.355 4.350 0.313 0.000 0.194 492 E C 2.091 178.839 176.600 0.245 0.000 0.997 492 E CA 1.554 58.148 56.400 0.323 0.000 0.801 492 E CB -0.253 29.691 29.700 0.406 0.000 0.746 492 E HN 0.193 nan 8.360 nan 0.000 0.450 493 V N -0.112 119.891 119.914 0.148 0.000 2.287 493 V HA -0.268 4.039 4.120 0.313 0.000 0.248 493 V C 2.440 178.613 176.094 0.131 0.000 1.053 493 V CA 1.701 64.084 62.300 0.137 0.000 1.027 493 V CB -0.529 31.385 31.823 0.152 0.000 0.646 493 V HN 0.195 nan 8.190 nan 0.000 0.447 494 V N -0.664 119.346 119.914 0.161 0.000 2.261 494 V HA -0.284 4.024 4.120 0.313 0.000 0.246 494 V C 2.511 178.789 176.094 0.306 0.000 1.047 494 V CA 2.005 64.427 62.300 0.204 0.000 1.015 494 V CB -0.645 31.304 31.823 0.209 0.000 0.642 494 V HN 0.396 nan 8.190 nan 0.000 0.446 495 M N 0.126 119.918 119.600 0.320 0.000 2.117 495 M HA -0.136 4.532 4.480 0.313 0.000 0.262 495 M C 2.408 178.828 176.300 0.199 0.000 1.065 495 M CA 2.314 57.809 55.300 0.326 0.000 1.114 495 M CB -1.525 31.300 32.600 0.376 0.000 1.361 495 M HN 0.421 nan 8.290 nan 0.000 0.408 496 A N 0.465 123.358 122.820 0.122 0.000 1.930 496 A HA -0.132 4.376 4.320 0.313 0.000 0.217 496 A C 2.332 179.873 177.584 -0.071 0.000 1.175 496 A CA 2.306 54.306 52.037 -0.062 0.000 0.627 496 A CB -1.104 17.708 19.000 -0.314 0.000 0.815 496 A HN 0.625 nan 8.150 nan 0.000 0.443 497 T N -3.328 111.204 114.554 -0.036 0.000 2.737 497 T HA -0.193 4.345 4.350 0.313 0.000 0.265 497 T C 1.768 176.391 174.700 -0.130 0.000 1.038 497 T CA 1.574 63.605 62.100 -0.115 0.000 1.144 497 T CB -0.661 68.100 68.868 -0.178 0.000 0.866 497 T HN 0.414 nan 8.240 nan 0.000 0.434 498 Y N 1.876 122.190 120.300 0.023 0.000 2.352 498 Y HA 0.120 4.857 4.550 0.311 0.000 0.292 498 Y C 3.004 178.904 175.900 0.001 0.000 1.136 498 Y CA 0.986 59.102 58.100 0.028 0.000 1.227 498 Y CB -0.274 38.228 38.460 0.069 0.000 0.991 498 Y HN 0.245 nan 8.280 nan 0.000 0.545 499 S N -0.515 115.255 115.700 0.118 0.000 2.527 499 S HA -0.045 4.613 4.470 0.313 0.000 0.222 499 S C 2.057 176.657 174.600 -0.001 0.000 0.985 499 S CA 0.181 58.402 58.200 0.035 0.000 0.921 499 S CB -0.050 63.147 63.200 -0.005 0.000 0.772 499 S HN 0.459 nan 8.310 nan 0.000 0.529 500 R N 1.579 122.071 120.500 -0.014 0.000 2.062 500 R HA -0.015 4.513 4.340 0.313 0.000 0.229 500 R C 2.251 178.547 176.300 -0.008 0.000 1.128 500 R CA 1.772 57.856 56.100 -0.026 0.000 0.960 500 R CB -0.753 29.520 30.300 -0.046 0.000 0.855 500 R HN 0.339 nan 8.270 nan 0.000 0.432 501 S N 0.405 116.108 115.700 0.005 0.000 2.407 501 S HA -0.066 4.592 4.470 0.313 0.000 0.192 501 S C 0.443 175.056 174.600 0.022 0.000 1.169 501 S CA 1.175 59.384 58.200 0.015 0.000 1.496 501 S CB -0.822 62.394 63.200 0.028 0.000 0.918 501 S HN 0.612 nan 8.310 nan 0.000 0.388 510 T N 1.298 115.772 114.554 -0.133 0.000 2.824 510 T HA 0.516 5.053 4.350 0.313 0.000 0.280 510 T C -1.596 172.984 174.700 -0.202 0.000 0.995 510 T CA -0.271 61.723 62.100 -0.176 0.000 1.009 510 T CB 1.539 70.263 68.868 -0.240 0.000 0.955 510 T HN 0.183 nan 8.240 nan 0.000 0.452 511 D N 4.191 124.485 120.400 -0.178 0.000 2.339 511 D HA 0.209 5.037 4.640 0.313 0.000 0.241 511 D C 0.605 176.750 176.300 -0.258 0.000 1.183 511 D CA -0.291 53.618 54.000 -0.152 0.000 0.859 511 D CB 0.463 41.219 40.800 -0.072 0.000 1.067 511 D HN 0.534 nan 8.370 nan 0.000 0.484 512 L N 2.285 123.321 121.223 -0.311 0.000 2.818 512 L HA 0.189 4.717 4.340 0.313 0.000 0.243 512 L C 0.826 177.677 176.870 -0.032 0.000 1.185 512 L CA -0.301 54.222 54.840 -0.528 0.000 0.988 512 L CB 0.078 41.601 42.059 -0.894 0.000 1.292 512 L HN 0.137 nan 8.230 nan 0.000 0.519 513 S N -0.008 115.727 115.700 0.059 0.000 2.608 513 S HA 0.171 4.829 4.470 0.313 0.000 0.261 513 S C -0.072 174.716 174.600 0.314 0.000 1.314 513 S CA -0.547 57.779 58.200 0.210 0.000 0.992 513 S CB 0.629 63.920 63.200 0.153 0.000 0.935 513 S HN 0.135 nan 8.310 nan 0.000 0.564 514 F N 3.631 123.716 119.950 0.224 0.000 2.635 514 F HA 0.083 4.789 4.527 0.299 0.000 0.379 514 F C -1.197 174.652 175.800 0.083 0.000 1.094 514 F CA -1.192 56.867 58.000 0.099 0.000 1.300 514 F CB 0.542 39.538 39.000 -0.008 0.000 1.035 514 F HN 0.319 nan 8.300 nan 0.000 0.581 515 P HA -0.002 nan 4.420 nan 0.000 0.254 515 P C 0.990 178.058 177.300 -0.386 0.000 1.494 515 P CA 0.080 62.546 63.100 -1.057 0.000 0.961 515 P CB -0.431 30.663 31.700 -1.009 0.000 1.493 516 W N 1.361 122.519 121.300 -0.236 0.000 2.305 516 W HA -0.246 4.598 4.660 0.307 0.000 0.308 516 W C 1.686 178.155 176.519 -0.084 0.000 1.226 516 W CA 1.286 58.558 57.345 -0.121 0.000 1.253 516 W CB -0.699 28.736 29.460 -0.042 0.000 1.146 516 W HN -0.074 nan 8.180 nan 0.000 0.507 517 I N 0.449 121.054 120.570 0.058 0.000 2.493 517 I HA -0.245 4.113 4.170 0.313 0.000 0.254 517 I C 2.175 178.195 176.117 -0.161 0.000 1.160 517 I CA 1.542 62.824 61.300 -0.031 0.000 1.445 517 I CB -0.583 37.579 38.000 0.269 0.000 1.086 517 I HN 0.047 nan 8.210 nan 0.000 0.433 518 L N -0.132 120.950 121.223 -0.235 0.000 2.027 518 L HA -0.210 4.318 4.340 0.313 0.000 0.206 518 L C 2.291 179.037 176.870 -0.206 0.000 1.074 518 L CA 1.888 56.605 54.840 -0.204 0.000 0.745 518 L CB -0.957 40.920 42.059 -0.302 0.000 0.898 518 L HN 0.323 nan 8.230 nan 0.000 0.433 519 N N -0.077 118.455 118.700 -0.281 0.000 2.166 519 N HA -0.153 4.775 4.740 0.313 0.000 0.186 519 N C 1.716 177.034 175.510 -0.321 0.000 1.019 519 N CA 0.998 53.886 53.050 -0.270 0.000 0.856 519 N CB -0.014 38.306 38.487 -0.279 0.000 0.993 519 N HN 0.002 nan 8.380 nan 0.000 0.426 520 V N 0.200 119.814 119.914 -0.500 0.000 2.332 520 V HA -0.167 4.140 4.120 0.313 0.000 0.248 520 V C 1.634 177.593 176.094 -0.224 0.000 1.055 520 V CA 1.164 63.172 62.300 -0.487 0.000 1.038 520 V CB -0.431 30.936 31.823 -0.760 0.000 0.651 520 V HN 0.352 nan 8.190 nan 0.000 0.450 521 L N -0.079 121.056 121.223 -0.147 0.000 2.607 521 L HA 0.309 4.837 4.340 0.313 0.000 0.228 521 L C 1.056 177.901 176.870 -0.042 0.000 1.123 521 L CA 0.359 55.169 54.840 -0.050 0.000 0.890 521 L CB -1.580 40.485 42.059 0.010 0.000 1.103 521 L HN 0.558 nan 8.230 nan 0.000 0.468 522 N N 0.196 118.854 118.700 -0.071 0.000 2.740 522 N HA -0.254 4.674 4.740 0.313 0.000 0.248 522 N C -0.484 175.018 175.510 -0.013 0.000 1.062 522 N CA 0.426 53.448 53.050 -0.046 0.000 0.704 522 N CB -0.994 37.472 38.487 -0.034 0.000 0.968 522 N HN 0.201 nan 8.380 nan 0.000 0.547 523 L N 0.224 121.442 121.223 -0.008 0.000 2.317 523 L HA 0.547 5.075 4.340 0.313 0.000 0.281 523 L C -0.180 176.715 176.870 0.042 0.000 1.024 523 L CA -0.633 54.231 54.840 0.041 0.000 0.810 523 L CB 1.071 43.183 42.059 0.089 0.000 1.240 523 L HN -0.066 nan 8.230 nan 0.000 0.427 524 K N 3.678 124.121 120.400 0.073 0.000 2.218 524 K HA 0.374 4.882 4.320 0.313 0.000 0.276 524 K C 0.923 177.606 176.600 0.138 0.000 1.022 524 K CA 0.387 56.722 56.287 0.082 0.000 0.946 524 K CB 1.346 33.899 32.500 0.088 0.000 1.000 524 K HN 0.797 nan 8.250 nan 0.000 0.468 525 A N 3.139 126.032 122.820 0.121 0.000 1.903 525 A HA -0.248 4.260 4.320 0.313 0.000 0.219 525 A C 1.938 179.680 177.584 0.263 0.000 1.191 525 A CA 1.836 53.992 52.037 0.198 0.000 0.638 525 A CB -0.747 18.353 19.000 0.167 0.000 0.823 525 A HN 0.748 nan 8.150 nan 0.000 0.451 526 F N 1.213 121.164 119.950 0.002 0.000 2.161 526 F HA -0.199 4.489 4.527 0.268 0.000 0.300 526 F C 1.846 177.686 175.800 0.065 0.000 1.089 526 F CA 2.109 60.048 58.000 -0.102 0.000 1.282 526 F CB -0.201 38.593 39.000 -0.344 0.000 1.010 526 F HN 0.278 nan 8.300 nan 0.000 0.485 527 D N -0.245 120.199 120.400 0.073 0.000 2.117 527 D HA -0.220 4.607 4.640 0.313 0.000 0.198 527 D C 2.192 178.527 176.300 0.058 0.000 0.982 527 D CA 1.425 55.434 54.000 0.014 0.000 0.828 527 D CB -0.842 40.014 40.800 0.094 0.000 0.967 527 D HN 0.376 nan 8.370 nan 0.000 0.464 528 F N 0.953 120.912 119.950 0.016 0.000 2.126 528 F HA -0.313 4.372 4.527 0.264 0.000 0.299 528 F C 2.397 178.187 175.800 -0.018 0.000 1.096 528 F CA 1.343 59.357 58.000 0.024 0.000 1.255 528 F CB -0.428 38.649 39.000 0.129 0.000 0.997 528 F HN -0.043 nan 8.300 nan 0.000 0.479 529 Y N 1.496 121.887 120.300 0.152 0.000 2.139 529 Y HA -0.328 4.366 4.550 0.241 0.000 0.282 529 Y C 2.236 178.059 175.900 -0.129 0.000 1.179 529 Y CA 2.320 60.431 58.100 0.019 0.000 1.161 529 Y CB -0.634 37.814 38.460 -0.020 0.000 0.970 529 Y HN 0.036 nan 8.280 nan 0.000 0.511 530 K N -0.586 119.657 120.400 -0.262 0.000 2.211 530 K HA -0.133 4.374 4.320 0.313 0.000 0.204 530 K C 1.692 178.114 176.600 -0.297 0.000 1.047 530 K CA 1.557 57.656 56.287 -0.313 0.000 0.935 530 K CB -0.187 32.211 32.500 -0.171 0.000 0.728 530 K HN 0.290 nan 8.250 nan 0.000 0.452 531 V N 1.023 120.761 119.914 -0.293 0.000 3.590 531 V HA -0.076 4.232 4.120 0.313 0.000 0.265 531 V C 1.849 177.810 176.094 -0.222 0.000 1.239 531 V CA 0.443 62.616 62.300 -0.212 0.000 1.117 531 V CB -0.215 31.480 31.823 -0.212 0.000 0.818 531 V HN 0.189 nan 8.190 nan 0.000 0.451 532 I N 0.734 121.098 120.570 -0.342 0.000 2.113 532 I HA -0.228 4.129 4.170 0.313 0.000 0.238 532 I C 2.517 178.558 176.117 -0.126 0.000 1.070 532 I CA 1.798 62.933 61.300 -0.274 0.000 1.332 532 I CB -1.015 36.821 38.000 -0.275 0.000 1.044 532 I HN 0.440 nan 8.210 nan 0.000 0.402 533 E N 0.786 120.889 120.200 -0.162 0.000 2.085 533 E HA -0.199 4.338 4.350 0.313 0.000 0.194 533 E C 2.292 178.870 176.600 -0.035 0.000 0.994 533 E CA 1.878 58.228 56.400 -0.084 0.000 0.801 533 E CB 0.169 29.810 29.700 -0.098 0.000 0.743 533 E HN 0.372 nan 8.360 nan 0.000 0.453 534 S N 0.078 115.751 115.700 -0.044 0.000 2.383 534 S HA -0.136 4.521 4.470 0.313 0.000 0.227 534 S C 1.496 176.100 174.600 0.006 0.000 1.026 534 S CA 0.908 59.095 58.200 -0.022 0.000 0.981 534 S CB -0.393 62.793 63.200 -0.024 0.000 0.818 534 S HN 0.346 nan 8.310 nan 0.000 0.472 535 F N 2.719 122.595 119.950 -0.123 0.000 2.102 535 F HA -0.128 4.593 4.527 0.323 0.000 0.298 535 F C 1.929 177.678 175.800 -0.085 0.000 1.105 535 F CA 1.161 59.092 58.000 -0.115 0.000 1.239 535 F CB -0.322 38.583 39.000 -0.158 0.000 0.991 535 F HN 0.073 nan 8.300 nan 0.000 0.474 536 I N 0.748 121.447 120.570 0.214 0.000 2.151 536 I HA -0.338 4.019 4.170 0.313 0.000 0.243 536 I C 2.479 178.600 176.117 0.006 0.000 1.080 536 I CA 1.696 63.067 61.300 0.118 0.000 1.339 536 I CB -1.399 36.641 38.000 0.067 0.000 1.039 536 I HN 0.241 nan 8.210 nan 0.000 0.409 537 K N 1.152 121.542 120.400 -0.016 0.000 2.097 537 K HA -0.136 4.371 4.320 0.313 0.000 0.206 537 K C 2.041 178.595 176.600 -0.077 0.000 1.049 537 K CA 1.522 57.786 56.287 -0.039 0.000 0.933 537 K CB 0.074 32.554 32.500 -0.033 0.000 0.717 537 K HN 0.276 nan 8.250 nan 0.000 0.442 538 A N 0.642 123.385 122.820 -0.129 0.000 2.067 538 A HA -0.067 4.441 4.320 0.313 0.000 0.217 538 A C 0.695 178.148 177.584 -0.218 0.000 1.156 538 A CA 0.697 52.625 52.037 -0.182 0.000 0.683 538 A CB 0.013 18.871 19.000 -0.237 0.000 0.808 538 A HN 0.294 nan 8.150 nan 0.000 0.455 539 E N -0.130 119.926 120.200 -0.239 0.000 2.256 539 E HA 0.479 5.016 4.350 0.313 0.000 0.243 539 E C 0.869 177.410 176.600 -0.097 0.000 0.925 539 E CA -0.018 56.258 56.400 -0.207 0.000 0.748 539 E CB 0.345 29.862 29.700 -0.304 0.000 1.206 539 E HN 0.117 nan 8.360 nan 0.000 0.428 540 G N 3.799 112.555 108.800 -0.074 0.000 2.679 540 G HA2 -0.165 3.983 3.960 0.313 0.000 0.212 540 G HA3 -0.165 3.983 3.960 0.313 0.000 0.212 540 G C 0.780 175.663 174.900 -0.028 0.000 1.137 540 G CA 0.017 45.092 45.100 -0.042 0.000 0.787 540 G HN 0.450 nan 8.290 nan 0.000 0.534 541 N N 0.236 118.918 118.700 -0.031 0.000 2.270 541 N HA 0.140 5.068 4.740 0.313 0.000 0.198 541 N C 0.351 175.861 175.510 -0.000 0.000 1.117 541 N CA -0.107 52.934 53.050 -0.016 0.000 0.845 541 N CB 0.681 39.156 38.487 -0.020 0.000 0.980 541 N HN 0.265 nan 8.380 nan 0.000 0.486 542 L N 1.772 123.002 121.223 0.011 0.000 2.453 542 L HA 0.042 4.570 4.340 0.313 0.000 0.272 542 L C 1.329 178.216 176.870 0.028 0.000 1.182 542 L CA -0.031 54.834 54.840 0.040 0.000 0.858 542 L CB 0.326 42.431 42.059 0.076 0.000 1.120 542 L HN 0.107 nan 8.230 nan 0.000 0.474 543 T N -0.230 114.340 114.554 0.028 0.000 2.828 543 T HA 0.171 4.709 4.350 0.313 0.000 0.290 543 T C 1.198 175.914 174.700 0.025 0.000 1.019 543 T CA -0.532 61.579 62.100 0.018 0.000 1.031 543 T CB 0.914 69.788 68.868 0.010 0.000 1.001 543 T HN 0.548 nan 8.240 nan 0.000 0.531 544 R N 0.505 121.017 120.500 0.019 0.000 2.105 544 R HA -0.105 4.422 4.340 0.313 0.000 0.239 544 R C 2.403 178.720 176.300 0.029 0.000 1.135 544 R CA 1.801 57.914 56.100 0.022 0.000 0.967 544 R CB -0.320 29.990 30.300 0.017 0.000 0.861 544 R HN 0.716 nan 8.270 nan 0.000 0.442 545 E N 0.291 120.507 120.200 0.027 0.000 2.077 545 E HA -0.147 4.390 4.350 0.313 0.000 0.193 545 E C 1.887 178.522 176.600 0.058 0.000 0.989 545 E CA 1.348 57.769 56.400 0.034 0.000 0.800 545 E CB -0.111 29.599 29.700 0.016 0.000 0.746 545 E HN 0.286 nan 8.360 nan 0.000 0.452 546 M N -0.268 119.365 119.600 0.055 0.000 2.132 546 M HA -0.095 4.572 4.480 0.313 0.000 0.263 546 M C 2.084 178.445 176.300 0.102 0.000 1.065 546 M CA 1.269 56.623 55.300 0.090 0.000 1.122 546 M CB -0.220 32.430 32.600 0.083 0.000 1.365 546 M HN 0.086 nan 8.290 nan 0.000 0.411 547 I N -0.081 120.529 120.570 0.066 0.000 2.179 547 I HA -0.306 4.051 4.170 0.313 0.000 0.242 547 I C 2.497 178.621 176.117 0.011 0.000 1.088 547 I CA 1.316 62.640 61.300 0.041 0.000 1.357 547 I CB -0.413 37.606 38.000 0.031 0.000 1.051 547 I HN 0.255 nan 8.210 nan 0.000 0.409 548 K N 0.353 120.766 120.400 0.022 0.000 2.063 548 K HA -0.303 4.205 4.320 0.313 0.000 0.208 548 K C 2.274 178.868 176.600 -0.010 0.000 1.048 548 K CA 1.815 58.102 56.287 0.001 0.000 0.928 548 K CB -0.223 32.296 32.500 0.031 0.000 0.713 548 K HN 0.313 nan 8.250 nan 0.000 0.442 549 H N 0.315 119.356 119.070 -0.049 0.000 2.319 549 H HA -0.073 4.684 4.556 0.335 0.000 0.299 549 H C 1.705 176.968 175.328 -0.107 0.000 1.092 549 H CA 2.131 58.142 56.048 -0.061 0.000 1.302 549 H CB -0.177 29.572 29.762 -0.021 0.000 1.373 549 H HN 0.173 nan 8.280 nan 0.000 0.497 550 L N -0.026 121.075 121.223 -0.202 0.000 2.141 550 L HA -0.104 4.424 4.340 0.313 0.000 0.209 550 L C 2.388 179.094 176.870 -0.275 0.000 1.094 550 L CA 1.409 56.080 54.840 -0.282 0.000 0.763 550 L CB -0.345 41.629 42.059 -0.142 0.000 0.908 550 L HN 0.433 nan 8.230 nan 0.000 0.437 551 E N -0.150 119.913 120.200 -0.228 0.000 2.106 551 E HA -0.251 4.287 4.350 0.313 0.000 0.192 551 E C 2.189 178.513 176.600 -0.459 0.000 0.984 551 E CA 0.832 57.056 56.400 -0.294 0.000 0.806 551 E CB 0.003 29.549 29.700 -0.256 0.000 0.750 551 E HN 0.229 nan 8.360 nan 0.000 0.458 552 R N 0.770 121.032 120.500 -0.396 0.000 2.081 552 R HA -0.116 4.411 4.340 0.313 0.000 0.235 552 R C 2.126 178.230 176.300 -0.327 0.000 1.131 552 R CA 1.614 57.490 56.100 -0.372 0.000 0.960 552 R CB -0.787 29.335 30.300 -0.296 0.000 0.856 552 R HN 0.180 nan 8.270 nan 0.000 0.436 553 C N 0.410 119.412 119.300 -0.496 0.000 2.413 553 C HA -0.068 4.579 4.460 0.313 0.000 0.276 553 C C 2.490 177.265 174.990 -0.359 0.000 1.248 553 C CA 1.127 59.705 59.018 -0.734 0.000 1.742 553 C CB -0.879 26.178 27.740 -1.138 0.000 2.017 553 C HN 0.656 nan 8.230 nan 0.000 0.481 554 E N -0.213 119.892 120.200 -0.159 0.000 2.051 554 E HA -0.240 4.297 4.350 0.313 0.000 0.192 554 E C 1.897 178.660 176.600 0.272 0.000 0.991 554 E CA 1.424 57.900 56.400 0.126 0.000 0.799 554 E CB -0.117 29.654 29.700 0.119 0.000 0.748 554 E HN 0.691 nan 8.360 nan 0.000 0.449 555 H N 0.183 119.262 119.070 0.016 0.000 2.387 555 H HA -0.024 4.693 4.556 0.267 0.000 0.299 555 H C 2.157 177.520 175.328 0.058 0.000 1.090 555 H CA 1.368 57.441 56.048 0.041 0.000 1.332 555 H CB -0.140 29.630 29.762 0.013 0.000 1.386 555 H HN 0.121 nan 8.280 nan 0.000 0.516 556 R N -0.307 120.293 120.500 0.165 0.000 2.092 556 R HA -0.070 4.458 4.340 0.313 0.000 0.231 556 R C 1.991 178.407 176.300 0.194 0.000 1.119 556 R CA 0.984 57.182 56.100 0.162 0.000 0.970 556 R CB -0.015 30.396 30.300 0.184 0.000 0.864 556 R HN 0.202 nan 8.270 nan 0.000 0.440 557 I N 0.775 121.476 120.570 0.217 0.000 2.202 557 I HA -0.237 4.121 4.170 0.313 0.000 0.242 557 I C 2.256 178.523 176.117 0.250 0.000 1.091 557 I CA 1.655 63.108 61.300 0.254 0.000 1.368 557 I CB -0.838 37.348 38.000 0.310 0.000 1.058 557 I HN 0.229 nan 8.210 nan 0.000 0.410 558 M N 0.282 120.017 119.600 0.225 0.000 2.213 558 M HA -0.200 4.468 4.480 0.313 0.000 0.263 558 M C 2.069 178.544 176.300 0.291 0.000 1.062 558 M CA 1.692 57.099 55.300 0.178 0.000 1.105 558 M CB -0.405 32.194 32.600 -0.002 0.000 1.385 558 M HN 0.331 nan 8.290 nan 0.000 0.417 559 E N -0.580 119.713 120.200 0.154 0.000 2.250 559 E HA -0.070 4.468 4.350 0.313 0.000 0.192 559 E C 1.483 178.013 176.600 -0.116 0.000 0.986 559 E CA 1.445 57.828 56.400 -0.029 0.000 0.849 559 E CB 0.180 29.788 29.700 -0.153 0.000 0.797 559 E HN 0.487 nan 8.360 nan 0.000 0.482 560 S N -0.363 115.407 115.700 0.117 0.000 3.369 560 S HA 0.093 4.751 4.470 0.313 0.000 0.251 560 S C 1.767 176.546 174.600 0.299 0.000 1.093 560 S CA -0.143 58.163 58.200 0.177 0.000 0.952 560 S CB -0.716 62.480 63.200 -0.005 0.000 0.965 560 S HN 0.149 nan 8.310 nan 0.000 0.436 561 L N 2.362 123.718 121.223 0.222 0.000 2.083 561 L HA 0.104 4.631 4.340 0.313 0.000 0.209 561 L C 3.022 179.971 176.870 0.132 0.000 1.083 561 L CA 1.582 56.527 54.840 0.175 0.000 0.752 561 L CB -0.696 41.465 42.059 0.170 0.000 0.899 561 L HN 0.590 nan 8.230 nan 0.000 0.433 562 A N -1.065 121.802 122.820 0.078 0.000 2.172 562 A HA -0.158 4.349 4.320 0.313 0.000 0.216 562 A C 1.434 178.731 177.584 -0.479 0.000 1.154 562 A CA 0.849 52.751 52.037 -0.225 0.000 0.701 562 A CB -0.708 18.085 19.000 -0.344 0.000 0.789 562 A HN 0.609 nan 8.150 nan 0.000 0.465 563 W N -0.424 120.884 121.300 0.014 0.000 3.239 563 W HA 0.430 5.260 4.660 0.283 0.000 0.348 563 W C 0.117 176.852 176.519 0.360 0.000 1.183 563 W CA -0.654 56.762 57.345 0.118 0.000 1.819 563 W CB -0.293 29.267 29.460 0.166 0.000 1.091 563 W HN -0.009 nan 8.180 nan 0.000 0.629 564 L N 0.602 122.050 121.223 0.375 0.000 2.473 564 L HA 0.014 4.541 4.340 0.313 0.000 0.268 564 L C 1.828 178.900 176.870 0.338 0.000 1.215 564 L CA 0.065 55.084 54.840 0.298 0.000 0.823 564 L CB 0.520 42.684 42.059 0.176 0.000 1.099 564 L HN -0.164 nan 8.230 nan 0.000 0.483 565 S N 0.213 116.026 115.700 0.189 0.000 2.469 565 S HA -0.139 4.519 4.470 0.313 0.000 0.238 565 S C 1.115 175.784 174.600 0.114 0.000 0.998 565 S CA 1.303 59.555 58.200 0.086 0.000 0.957 565 S CB -0.339 62.867 63.200 0.010 0.000 0.764 565 S HN 0.849 nan 8.310 nan 0.000 0.514 566 D N 0.282 120.753 120.400 0.118 0.000 2.328 566 D HA 0.097 4.925 4.640 0.313 0.000 0.221 566 D C 0.313 176.664 176.300 0.085 0.000 1.072 566 D CA 0.002 54.052 54.000 0.083 0.000 0.850 566 D CB -0.196 40.636 40.800 0.053 0.000 0.922 566 D HN 0.104 nan 8.370 nan 0.000 0.516 567 S N 0.889 116.664 115.700 0.126 0.000 2.489 567 S HA 0.300 4.957 4.470 0.313 0.000 0.277 567 S C -1.652 172.893 174.600 -0.092 0.000 1.230 567 S CA -1.329 56.867 58.200 -0.007 0.000 1.053 567 S CB 1.448 64.565 63.200 -0.138 0.000 0.955 567 S HN -0.187 nan 8.310 nan 0.000 0.488 568 P HA -0.104 nan 4.420 nan 0.000 0.220 568 P C 1.603 178.627 177.300 -0.461 0.000 1.144 568 P CA 0.529 63.527 63.100 -0.170 0.000 0.800 568 P CB 0.037 31.719 31.700 -0.030 0.000 0.772 569 L N -1.778 118.882 121.223 -0.938 0.000 2.051 569 L HA -0.233 4.294 4.340 0.313 0.000 0.214 569 L C 2.000 178.353 176.870 -0.862 0.000 1.076 569 L CA 2.014 56.017 54.840 -1.394 0.000 0.758 569 L CB -0.608 40.356 42.059 -1.825 0.000 0.890 569 L HN -0.033 nan 8.230 nan 0.000 0.433 570 F N -0.003 119.730 119.950 -0.362 0.000 2.234 570 F HA -0.191 4.534 4.527 0.331 0.000 0.299 570 F C 2.328 178.039 175.800 -0.148 0.000 1.087 570 F CA 1.061 58.952 58.000 -0.182 0.000 1.340 570 F CB -0.511 38.465 39.000 -0.040 0.000 1.031 570 F HN 0.157 nan 8.300 nan 0.000 0.500 571 D N -0.121 120.275 120.400 -0.007 0.000 2.183 571 D HA -0.105 4.723 4.640 0.313 0.000 0.203 571 D C 2.292 178.546 176.300 -0.076 0.000 0.969 571 D CA 0.691 54.680 54.000 -0.019 0.000 0.842 571 D CB -0.324 40.468 40.800 -0.013 0.000 0.957 571 D HN 0.164 nan 8.370 nan 0.000 0.484 572 L N 0.741 121.862 121.223 -0.170 0.000 2.056 572 L HA -0.052 4.476 4.340 0.313 0.000 0.207 572 L C 2.131 178.904 176.870 -0.160 0.000 1.078 572 L CA 1.177 55.917 54.840 -0.166 0.000 0.749 572 L CB -0.379 41.535 42.059 -0.242 0.000 0.901 572 L HN -0.029 nan 8.230 nan 0.000 0.433 573 I N -0.587 119.845 120.570 -0.230 0.000 2.179 573 I HA -0.345 4.013 4.170 0.313 0.000 0.242 573 I C 2.566 178.585 176.117 -0.163 0.000 1.088 573 I CA 1.597 62.743 61.300 -0.257 0.000 1.357 573 I CB -0.440 37.281 38.000 -0.465 0.000 1.051 573 I HN 0.273 nan 8.210 nan 0.000 0.409 574 K N 0.753 121.109 120.400 -0.073 0.000 2.032 574 K HA -0.292 4.216 4.320 0.313 0.000 0.209 574 K C 2.259 178.858 176.600 -0.001 0.000 1.048 574 K CA 1.781 58.074 56.287 0.010 0.000 0.927 574 K CB -0.189 32.345 32.500 0.056 0.000 0.712 574 K HN 0.310 nan 8.250 nan 0.000 0.441 575 Q N 0.094 119.883 119.800 -0.018 0.000 2.112 575 Q HA -0.198 4.330 4.340 0.313 0.000 0.206 575 Q C 2.054 178.045 176.000 -0.014 0.000 0.987 575 Q CA 2.104 57.900 55.803 -0.012 0.000 0.858 575 Q CB -0.165 28.563 28.738 -0.017 0.000 0.905 575 Q HN 0.288 nan 8.270 nan 0.000 0.420 576 S N -0.449 115.231 115.700 -0.033 0.000 2.371 576 S HA -0.052 4.606 4.470 0.313 0.000 0.224 576 S C 1.814 176.402 174.600 -0.019 0.000 1.029 576 S CA 0.752 58.932 58.200 -0.032 0.000 0.978 576 S CB 0.027 63.192 63.200 -0.058 0.000 0.833 576 S HN 0.278 nan 8.310 nan 0.000 0.466 577 K N 1.123 121.513 120.400 -0.016 0.000 2.148 577 K HA 0.058 4.565 4.320 0.313 0.000 0.204 577 K C 0.388 177.012 176.600 0.040 0.000 1.050 577 K CA 0.595 56.898 56.287 0.026 0.000 0.942 577 K CB -0.575 31.968 32.500 0.073 0.000 0.724 577 K HN 0.456 nan 8.250 nan 0.000 0.446 644 S N 0.128 115.839 115.700 0.019 0.000 2.707 644 S HA 0.351 5.009 4.470 0.313 0.000 0.303 644 S C 0.346 174.978 174.600 0.053 0.000 1.132 644 S CA 0.098 58.318 58.200 0.034 0.000 1.046 644 S CB 1.436 64.655 63.200 0.032 0.000 1.004 644 S HN 0.262 nan 8.310 nan 0.000 0.483 645 T N 3.045 117.631 114.554 0.055 0.000 2.857 645 T HA -0.085 4.452 4.350 0.313 0.000 0.266 645 T C 2.006 176.764 174.700 0.097 0.000 1.048 645 T CA 2.280 64.419 62.100 0.066 0.000 1.139 645 T CB -0.494 68.403 68.868 0.048 0.000 0.874 645 T HN 0.756 nan 8.240 nan 0.000 0.455 646 S N 1.206 116.967 115.700 0.103 0.000 2.383 646 S HA -0.046 4.612 4.470 0.313 0.000 0.227 646 S C 2.012 176.749 174.600 0.229 0.000 1.026 646 S CA 1.079 59.368 58.200 0.149 0.000 0.981 646 S CB -0.848 62.427 63.200 0.125 0.000 0.818 646 S HN 0.402 nan 8.310 nan 0.000 0.472 647 L N 2.222 123.558 121.223 0.189 0.000 2.017 647 L HA -0.011 4.516 4.340 0.313 0.000 0.208 647 L C 2.503 179.542 176.870 0.281 0.000 1.073 647 L CA 1.939 56.911 54.840 0.219 0.000 0.745 647 L CB -1.186 40.929 42.059 0.093 0.000 0.894 647 L HN 0.313 nan 8.230 nan 0.000 0.432 648 S N -0.471 115.337 115.700 0.179 0.000 2.359 648 S HA -0.176 4.482 4.470 0.313 0.000 0.224 648 S C 1.935 176.651 174.600 0.194 0.000 1.035 648 S CA 1.743 60.040 58.200 0.162 0.000 1.018 648 S CB -0.491 62.772 63.200 0.105 0.000 0.876 648 S HN 0.443 nan 8.310 nan 0.000 0.448 649 L N -0.076 121.266 121.223 0.197 0.000 2.017 649 L HA -0.114 4.414 4.340 0.313 0.000 0.208 649 L C 2.252 179.265 176.870 0.239 0.000 1.073 649 L CA 1.404 56.361 54.840 0.196 0.000 0.745 649 L CB -0.555 41.614 42.059 0.183 0.000 0.894 649 L HN 0.263 nan 8.230 nan 0.000 0.432 650 F N -0.135 119.901 119.950 0.143 0.000 2.069 650 F HA -0.315 4.307 4.527 0.158 0.000 0.298 650 F C 2.420 178.182 175.800 -0.065 0.000 1.113 650 F CA 1.634 59.651 58.000 0.029 0.000 1.214 650 F CB -0.568 38.430 39.000 -0.002 0.000 0.978 650 F HN -0.079 nan 8.300 nan 0.000 0.474 651 Y N 0.591 120.829 120.300 -0.103 0.000 2.224 651 Y HA -0.225 4.531 4.550 0.343 0.000 0.289 651 Y C 2.644 178.234 175.900 -0.517 0.000 1.146 651 Y CA 2.080 59.927 58.100 -0.421 0.000 1.182 651 Y CB -0.482 37.807 38.460 -0.285 0.000 0.983 651 Y HN 0.057 nan 8.280 nan 0.000 0.524 652 K N 0.285 120.672 120.400 -0.020 0.000 2.057 652 K HA -0.222 4.286 4.320 0.313 0.000 0.207 652 K C 2.018 178.618 176.600 -0.000 0.000 1.049 652 K CA 1.596 57.925 56.287 0.070 0.000 0.931 652 K CB -0.055 32.505 32.500 0.100 0.000 0.714 652 K HN 0.225 nan 8.250 nan 0.000 0.440 653 K N 0.022 120.380 120.400 -0.070 0.000 2.057 653 K HA -0.084 4.424 4.320 0.313 0.000 0.206 653 K C 1.985 178.479 176.600 -0.176 0.000 1.050 653 K CA 1.109 57.353 56.287 -0.071 0.000 0.935 653 K CB 0.048 32.555 32.500 0.012 0.000 0.715 653 K HN -0.021 nan 8.250 nan 0.000 0.439 654 V N 0.735 120.404 119.914 -0.409 0.000 2.295 654 V HA -0.266 4.041 4.120 0.313 0.000 0.246 654 V C 2.016 178.047 176.094 -0.105 0.000 1.049 654 V CA 1.675 63.742 62.300 -0.388 0.000 1.024 654 V CB -0.611 30.817 31.823 -0.659 0.000 0.648 654 V HN 0.221 nan 8.190 nan 0.000 0.447 655 Y N 0.798 121.091 120.300 -0.012 0.000 2.165 655 Y HA -0.186 4.561 4.550 0.329 0.000 0.286 655 Y C 2.673 178.584 175.900 0.018 0.000 1.155 655 Y CA 1.212 59.402 58.100 0.151 0.000 1.164 655 Y CB -0.760 37.841 38.460 0.235 0.000 0.978 655 Y HN 0.198 nan 8.280 nan 0.000 0.513 656 R N -0.765 119.804 120.500 0.115 0.000 2.066 656 R HA -0.150 4.378 4.340 0.313 0.000 0.232 656 R C 2.212 178.529 176.300 0.028 0.000 1.131 656 R CA 1.353 57.469 56.100 0.027 0.000 0.955 656 R CB -0.871 29.437 30.300 0.014 0.000 0.851 656 R HN 0.261 nan 8.270 nan 0.000 0.432 657 L N 0.955 122.171 121.223 -0.011 0.000 2.017 657 L HA -0.123 4.404 4.340 0.313 0.000 0.208 657 L C 2.297 179.196 176.870 0.048 0.000 1.073 657 L CA 1.989 56.798 54.840 -0.052 0.000 0.745 657 L CB -0.667 41.289 42.059 -0.173 0.000 0.894 657 L HN 0.136 nan 8.230 nan 0.000 0.432 658 A N -1.385 121.500 122.820 0.109 0.000 1.877 658 A HA -0.308 4.200 4.320 0.313 0.000 0.216 658 A C 2.326 180.080 177.584 0.282 0.000 1.186 658 A CA 1.979 54.166 52.037 0.250 0.000 0.620 658 A CB -1.289 17.765 19.000 0.091 0.000 0.822 658 A HN 0.634 nan 8.150 nan 0.000 0.443 659 Y N 0.537 120.774 120.300 -0.105 0.000 2.181 659 Y HA -0.136 4.599 4.550 0.308 0.000 0.288 659 Y C 1.981 177.802 175.900 -0.132 0.000 1.146 659 Y CA 1.753 59.629 58.100 -0.373 0.000 1.164 659 Y CB -0.286 37.624 38.460 -0.918 0.000 0.982 659 Y HN 0.211 nan 8.280 nan 0.000 0.515 660 L N -0.273 120.882 121.223 -0.114 0.000 2.083 660 L HA -0.241 4.286 4.340 0.313 0.000 0.209 660 L C 2.561 179.368 176.870 -0.105 0.000 1.083 660 L CA 1.619 56.383 54.840 -0.126 0.000 0.752 660 L CB -0.521 41.539 42.059 0.002 0.000 0.899 660 L HN 0.176 nan 8.230 nan 0.000 0.433 661 R N -0.340 120.163 120.500 0.005 0.000 2.075 661 R HA -0.110 4.417 4.340 0.313 0.000 0.232 661 R C 2.315 178.647 176.300 0.054 0.000 1.126 661 R CA 0.924 57.069 56.100 0.075 0.000 0.963 661 R CB -0.282 30.129 30.300 0.185 0.000 0.858 661 R HN 0.313 nan 8.270 nan 0.000 0.435 662 L N 1.477 122.734 121.223 0.057 0.000 2.017 662 L HA -0.237 4.291 4.340 0.313 0.000 0.208 662 L C 2.277 179.079 176.870 -0.113 0.000 1.073 662 L CA 1.600 56.465 54.840 0.042 0.000 0.745 662 L CB -0.567 41.603 42.059 0.186 0.000 0.894 662 L HN 0.381 nan 8.230 nan 0.000 0.432 663 N N -0.815 117.684 118.700 -0.335 0.000 2.104 663 N HA -0.211 4.716 4.740 0.313 0.000 0.190 663 N C 1.509 176.933 175.510 -0.143 0.000 1.024 663 N CA 2.263 55.115 53.050 -0.330 0.000 0.853 663 N CB 0.044 38.222 38.487 -0.514 0.000 1.008 663 N HN 0.340 nan 8.380 nan 0.000 0.424 664 T N 1.897 116.391 114.554 -0.099 0.000 2.720 664 T HA -0.074 4.463 4.350 0.313 0.000 0.268 664 T C 2.062 176.748 174.700 -0.023 0.000 1.037 664 T CA 0.871 62.945 62.100 -0.044 0.000 1.144 664 T CB -0.178 68.677 68.868 -0.020 0.000 0.864 664 T HN 0.200 nan 8.240 nan 0.000 0.444 665 L N 0.211 121.430 121.223 -0.008 0.000 2.093 665 L HA -0.083 4.445 4.340 0.313 0.000 0.208 665 L C 2.803 179.666 176.870 -0.011 0.000 1.085 665 L CA 0.863 55.706 54.840 0.005 0.000 0.755 665 L CB -0.510 41.567 42.059 0.030 0.000 0.904 665 L HN 0.384 nan 8.230 nan 0.000 0.435 666 C N -0.268 119.020 119.300 -0.020 0.000 2.435 666 C HA -0.108 4.539 4.460 0.313 0.000 0.279 666 C C 2.556 177.542 174.990 -0.007 0.000 1.321 666 C CA 0.475 59.486 59.018 -0.011 0.000 1.752 666 C CB -0.650 27.085 27.740 -0.008 0.000 1.959 666 C HN 0.490 nan 8.230 nan 0.000 0.500 667 E N 0.017 120.206 120.200 -0.019 0.000 2.274 667 E HA -0.125 4.413 4.350 0.313 0.000 0.194 667 E C 2.288 178.883 176.600 -0.009 0.000 0.996 667 E CA 0.726 57.118 56.400 -0.013 0.000 0.840 667 E CB 0.002 29.690 29.700 -0.021 0.000 0.772 667 E HN 0.564 nan 8.360 nan 0.000 0.491 668 R N -0.411 120.083 120.500 -0.010 0.000 2.112 668 R HA 0.023 4.550 4.340 0.313 0.000 0.216 668 R C 1.622 177.918 176.300 -0.006 0.000 1.080 668 R CA 0.473 56.568 56.100 -0.008 0.000 0.996 668 R CB 0.240 30.534 30.300 -0.009 0.000 0.902 668 R HN 0.032 nan 8.270 nan 0.000 0.449 669 L N -0.589 120.631 121.223 -0.006 0.000 2.357 669 L HA 0.183 4.710 4.340 0.313 0.000 0.211 669 L C 0.967 177.846 176.870 0.016 0.000 1.075 669 L CA 1.341 56.178 54.840 -0.006 0.000 0.830 669 L CB 0.279 42.323 42.059 -0.024 0.000 0.996 669 L HN 0.085 nan 8.230 nan 0.000 0.467 670 L N -1.721 119.518 121.223 0.026 0.000 3.202 670 L HA 0.204 4.732 4.340 0.313 0.000 0.278 670 L C 1.668 178.574 176.870 0.060 0.000 1.268 670 L CA -0.080 54.803 54.840 0.072 0.000 1.034 670 L CB 0.228 42.322 42.059 0.058 0.000 1.407 670 L HN -0.025 nan 8.230 nan 0.000 0.581 671 S N 0.411 116.123 115.700 0.021 0.000 2.387 671 S HA -0.171 4.487 4.470 0.313 0.000 0.230 671 S C 1.715 176.289 174.600 -0.043 0.000 1.035 671 S CA 1.466 59.662 58.200 -0.006 0.000 1.014 671 S CB -0.025 63.166 63.200 -0.014 0.000 0.836 671 S HN 0.494 nan 8.310 nan 0.000 0.466 672 E N 0.665 120.809 120.200 -0.094 0.000 2.274 672 E HA -0.036 4.501 4.350 0.313 0.000 0.194 672 E C -0.033 176.288 176.600 -0.466 0.000 0.996 672 E CA 0.773 57.001 56.400 -0.287 0.000 0.840 672 E CB -0.211 29.254 29.700 -0.392 0.000 0.772 672 E HN 0.680 nan 8.360 nan 0.000 0.491 673 H N 0.499 119.567 119.070 -0.004 0.000 2.418 673 H HA 0.152 4.895 4.556 0.312 0.000 0.238 673 H C -1.729 173.608 175.328 0.014 0.000 1.403 673 H CA -1.577 54.471 56.048 0.001 0.000 1.419 673 H CB 1.023 30.779 29.762 -0.010 0.000 1.463 673 H HN -0.042 nan 8.280 nan 0.000 0.515 674 P HA -0.179 nan 4.420 nan 0.000 0.223 674 P C 1.305 178.667 177.300 0.102 0.000 1.151 674 P CA 0.970 64.114 63.100 0.074 0.000 0.787 674 P CB 0.625 32.353 31.700 0.047 0.000 0.788 675 E N 0.781 121.049 120.200 0.113 0.000 2.347 675 E HA -0.092 4.445 4.350 0.313 0.000 0.196 675 E C 1.949 178.633 176.600 0.141 0.000 1.008 675 E CA 0.573 57.048 56.400 0.126 0.000 0.852 675 E CB -1.155 28.609 29.700 0.106 0.000 0.783 675 E HN 0.294 nan 8.360 nan 0.000 0.505 676 L N 0.762 122.058 121.223 0.121 0.000 2.093 676 L HA -0.095 4.432 4.340 0.313 0.000 0.208 676 L C 2.823 179.771 176.870 0.131 0.000 1.085 676 L CA 1.543 56.440 54.840 0.094 0.000 0.755 676 L CB -0.483 41.604 42.059 0.046 0.000 0.904 676 L HN 0.197 nan 8.230 nan 0.000 0.435 677 E N -0.349 119.941 120.200 0.150 0.000 2.085 677 E HA -0.309 4.229 4.350 0.313 0.000 0.194 677 E C 2.229 179.025 176.600 0.328 0.000 0.994 677 E CA 1.363 57.874 56.400 0.185 0.000 0.801 677 E CB 0.004 29.781 29.700 0.128 0.000 0.743 677 E HN 0.418 nan 8.360 nan 0.000 0.453 678 H N 0.365 119.575 119.070 0.232 0.000 2.389 678 H HA -0.038 4.706 4.556 0.313 0.000 0.299 678 H C 2.046 177.547 175.328 0.287 0.000 1.081 678 H CA 1.416 57.641 56.048 0.294 0.000 1.345 678 H CB -0.067 29.823 29.762 0.214 0.000 1.393 678 H HN 0.247 nan 8.280 nan 0.000 0.520 679 I N -0.243 120.518 120.570 0.317 0.000 2.193 679 I HA -0.232 4.125 4.170 0.313 0.000 0.240 679 I C 2.440 178.604 176.117 0.078 0.000 1.084 679 I CA 0.943 62.345 61.300 0.170 0.000 1.365 679 I CB -0.272 37.785 38.000 0.095 0.000 1.064 679 I HN 0.110 nan 8.210 nan 0.000 0.410 680 I N 0.267 120.901 120.570 0.105 0.000 2.151 680 I HA -0.361 3.997 4.170 0.313 0.000 0.243 680 I C 2.538 178.822 176.117 0.277 0.000 1.080 680 I CA 1.766 63.127 61.300 0.102 0.000 1.339 680 I CB -0.554 37.508 38.000 0.103 0.000 1.039 680 I HN 0.537 nan 8.210 nan 0.000 0.409 681 W N 2.098 123.552 121.300 0.258 0.000 2.338 681 W HA -0.255 4.586 4.660 0.302 0.000 0.304 681 W C 2.299 179.005 176.519 0.313 0.000 1.212 681 W CA 2.035 59.590 57.345 0.350 0.000 1.264 681 W CB -0.333 29.351 29.460 0.373 0.000 1.142 681 W HN 0.129 nan 8.180 nan 0.000 0.512 682 T N 2.093 116.715 114.554 0.113 0.000 2.708 682 T HA -0.253 4.285 4.350 0.313 0.000 0.266 682 T C 1.964 176.752 174.700 0.147 0.000 1.037 682 T CA 1.611 63.763 62.100 0.086 0.000 1.146 682 T CB -0.822 68.225 68.868 0.298 0.000 0.865 682 T HN 0.177 nan 8.240 nan 0.000 0.435 683 L N 0.010 121.256 121.223 0.039 0.000 2.017 683 L HA -0.091 4.436 4.340 0.313 0.000 0.208 683 L C 2.391 179.368 176.870 0.179 0.000 1.073 683 L CA 1.708 56.582 54.840 0.056 0.000 0.745 683 L CB -0.445 41.531 42.059 -0.138 0.000 0.894 683 L HN 0.200 nan 8.230 nan 0.000 0.432 684 F N 0.880 120.794 119.950 -0.060 0.000 2.069 684 F HA -0.300 4.413 4.527 0.310 0.000 0.298 684 F C 2.765 178.435 175.800 -0.217 0.000 1.113 684 F CA 1.984 59.952 58.000 -0.054 0.000 1.214 684 F CB -0.956 38.056 39.000 0.020 0.000 0.978 684 F HN 0.248 nan 8.300 nan 0.000 0.474 685 Q N -0.125 119.294 119.800 -0.634 0.000 2.050 685 Q HA -0.241 4.287 4.340 0.313 0.000 0.202 685 Q C 2.239 178.064 176.000 -0.292 0.000 0.980 685 Q CA 2.166 57.465 55.803 -0.840 0.000 0.840 685 Q CB -0.678 27.160 28.738 -1.501 0.000 0.898 685 Q HN 0.582 nan 8.270 nan 0.000 0.424 686 H N -0.604 118.379 119.070 -0.145 0.000 2.387 686 H HA -0.049 4.695 4.556 0.314 0.000 0.299 686 H C 2.092 177.468 175.328 0.081 0.000 1.090 686 H CA 2.091 58.138 56.048 -0.002 0.000 1.332 686 H CB -0.005 29.775 29.762 0.030 0.000 1.386 686 H HN 0.272 nan 8.280 nan 0.000 0.516 687 T N 0.456 115.143 114.554 0.223 0.000 2.746 687 T HA -0.105 4.433 4.350 0.313 0.000 0.267 687 T C 2.127 176.979 174.700 0.253 0.000 1.039 687 T CA 1.039 63.267 62.100 0.213 0.000 1.142 687 T CB -0.238 68.787 68.868 0.261 0.000 0.866 687 T HN 0.209 nan 8.240 nan 0.000 0.444 688 L N 0.619 122.004 121.223 0.270 0.000 2.093 688 L HA -0.099 4.428 4.340 0.313 0.000 0.208 688 L C 2.905 180.098 176.870 0.539 0.000 1.085 688 L CA 1.316 56.361 54.840 0.343 0.000 0.755 688 L CB -0.473 41.773 42.059 0.310 0.000 0.904 688 L HN 0.309 nan 8.230 nan 0.000 0.435 689 Q N 0.345 120.388 119.800 0.405 0.000 2.049 689 Q HA -0.148 4.380 4.340 0.313 0.000 0.198 689 Q C 1.481 177.679 176.000 0.330 0.000 0.971 689 Q CA 1.760 57.733 55.803 0.283 0.000 0.833 689 Q CB 0.206 29.011 28.738 0.111 0.000 0.896 689 Q HN 0.585 nan 8.270 nan 0.000 0.434 690 N N -1.017 117.856 118.700 0.288 0.000 2.294 690 N HA 0.030 4.957 4.740 0.313 0.000 0.186 690 N C -0.247 175.335 175.510 0.120 0.000 1.107 690 N CA 0.069 53.262 53.050 0.238 0.000 0.884 690 N CB 0.857 39.444 38.487 0.166 0.000 1.030 690 N HN 0.025 nan 8.380 nan 0.000 0.482 691 E N 0.648 120.912 120.200 0.106 0.000 3.167 691 E HA 0.044 4.582 4.350 0.313 0.000 0.210 691 E C -0.033 176.560 176.600 -0.011 0.000 1.004 691 E CA -0.301 56.068 56.400 -0.051 0.000 1.256 691 E CB -0.013 29.676 29.700 -0.019 0.000 1.193 691 E HN 0.561 nan 8.360 nan 0.000 0.448 692 Y N -0.076 120.375 120.300 0.252 0.000 2.384 692 Y HA -0.024 4.713 4.550 0.312 0.000 0.289 692 Y C 1.676 177.811 175.900 0.393 0.000 1.152 692 Y CA 0.603 58.923 58.100 0.367 0.000 1.258 692 Y CB -0.184 38.602 38.460 0.543 0.000 0.979 692 Y HN -0.078 nan 8.280 nan 0.000 0.549 693 E N 0.687 120.848 120.200 -0.066 0.000 2.204 693 E HA -0.128 4.409 4.350 0.313 0.000 0.195 693 E C 1.977 178.639 176.600 0.103 0.000 0.990 693 E CA 0.619 57.042 56.400 0.038 0.000 0.821 693 E CB -0.219 29.402 29.700 -0.133 0.000 0.750 693 E HN 0.445 nan 8.360 nan 0.000 0.477 694 L N 0.437 121.729 121.223 0.114 0.000 2.187 694 L HA -0.129 4.399 4.340 0.313 0.000 0.213 694 L C 2.115 179.108 176.870 0.204 0.000 1.100 694 L CA 1.304 56.265 54.840 0.202 0.000 0.765 694 L CB -0.554 41.655 42.059 0.250 0.000 0.904 694 L HN 0.153 nan 8.230 nan 0.000 0.437 695 M N -1.350 118.365 119.600 0.191 0.000 2.492 695 M HA -0.030 4.638 4.480 0.313 0.000 0.262 695 M C 0.970 177.453 176.300 0.304 0.000 1.090 695 M CA 0.305 55.663 55.300 0.097 0.000 1.110 695 M CB -0.719 31.719 32.600 -0.269 0.000 1.407 695 M HN 0.111 nan 8.290 nan 0.000 0.470 696 R N 2.249 122.964 120.500 0.358 0.000 2.458 696 R HA -0.075 4.452 4.340 0.313 0.000 0.303 696 R C -0.341 176.064 176.300 0.174 0.000 1.013 696 R CA 0.597 56.866 56.100 0.282 0.000 1.026 696 R CB 0.003 30.224 30.300 -0.131 0.000 0.948 696 R HN 0.274 nan 8.270 nan 0.000 0.417 697 D N 1.818 122.362 120.400 0.241 0.000 3.059 697 D HA -0.209 4.618 4.640 0.313 0.000 0.220 697 D C -0.325 176.056 176.300 0.135 0.000 1.169 697 D CA 1.273 55.378 54.000 0.175 0.000 0.902 697 D CB -0.359 40.507 40.800 0.111 0.000 1.116 697 D HN 0.660 nan 8.370 nan 0.000 0.417 698 R N -0.965 119.612 120.500 0.129 0.000 3.084 698 R HA 0.562 5.089 4.340 0.313 0.000 0.234 698 R C -0.022 176.340 176.300 0.104 0.000 1.433 698 R CA -0.724 55.401 56.100 0.043 0.000 1.053 698 R CB 1.534 31.770 30.300 -0.108 0.000 1.449 698 R HN 0.070 nan 8.270 nan 0.000 0.505 699 H N 0.696 119.734 119.070 -0.054 0.000 2.600 699 H HA 0.149 4.912 4.556 0.345 0.000 0.357 699 H C 0.446 175.753 175.328 -0.035 0.000 1.106 699 H CA -0.468 55.576 56.048 -0.007 0.000 1.193 699 H CB 1.968 31.745 29.762 0.025 0.000 1.594 699 H HN 0.408 nan 8.280 nan 0.000 0.526 700 L N 3.534 124.800 121.223 0.070 0.000 2.051 700 L HA -0.208 4.320 4.340 0.313 0.000 0.214 700 L C 1.293 178.367 176.870 0.339 0.000 1.076 700 L CA 2.129 57.067 54.840 0.163 0.000 0.758 700 L CB -0.296 41.833 42.059 0.116 0.000 0.890 700 L HN 0.640 nan 8.230 nan 0.000 0.433 701 D N -1.353 119.337 120.400 0.484 0.000 2.269 701 D HA -0.143 4.684 4.640 0.313 0.000 0.208 701 D C 2.212 178.454 176.300 -0.097 0.000 0.963 701 D CA 0.808 54.915 54.000 0.179 0.000 0.864 701 D CB -0.007 40.898 40.800 0.175 0.000 0.936 701 D HN 0.547 nan 8.370 nan 0.000 0.505 702 Q N -0.104 119.664 119.800 -0.053 0.000 2.079 702 Q HA -0.063 4.464 4.340 0.313 0.000 0.200 702 Q C 2.030 177.998 176.000 -0.054 0.000 0.974 702 Q CA 0.653 56.391 55.803 -0.110 0.000 0.840 702 Q CB 0.169 28.807 28.738 -0.167 0.000 0.898 702 Q HN 0.243 nan 8.270 nan 0.000 0.430 703 I N 0.586 121.167 120.570 0.019 0.000 2.286 703 I HA -0.265 4.093 4.170 0.313 0.000 0.248 703 I C 2.316 178.213 176.117 -0.367 0.000 1.115 703 I CA 1.354 62.690 61.300 0.059 0.000 1.392 703 I CB -1.023 37.163 38.000 0.310 0.000 1.065 703 I HN 0.407 nan 8.210 nan 0.000 0.418 704 M N 0.292 119.514 119.600 -0.630 0.000 2.073 704 M HA -0.278 4.389 4.480 0.313 0.000 0.258 704 M C 2.431 178.433 176.300 -0.497 0.000 1.070 704 M CA 2.065 56.761 55.300 -1.006 0.000 1.103 704 M CB -0.061 32.272 32.600 -0.445 0.000 1.321 704 M HN 0.081 nan 8.290 nan 0.000 0.405 705 M N -0.883 118.535 119.600 -0.303 0.000 2.229 705 M HA -0.216 4.451 4.480 0.313 0.000 0.264 705 M C 2.229 178.406 176.300 -0.205 0.000 1.063 705 M CA 1.171 56.346 55.300 -0.210 0.000 1.114 705 M CB -0.445 32.071 32.600 -0.140 0.000 1.387 705 M HN 0.500 nan 8.290 nan 0.000 0.420 706 C N -0.461 118.694 119.300 -0.241 0.000 2.440 706 C HA -0.070 4.577 4.460 0.313 0.000 0.278 706 C C 2.964 177.757 174.990 -0.328 0.000 1.295 706 C CA 1.000 59.769 59.018 -0.414 0.000 1.738 706 C CB -0.835 26.191 27.740 -1.191 0.000 1.987 706 C HN 0.531 nan 8.230 nan 0.000 0.492 707 S N 0.966 116.531 115.700 -0.224 0.000 2.356 707 S HA -0.172 4.485 4.470 0.313 0.000 0.223 707 S C 1.815 176.373 174.600 -0.069 0.000 1.032 707 S CA 1.577 59.784 58.200 0.013 0.000 1.005 707 S CB -0.351 62.820 63.200 -0.048 0.000 0.867 707 S HN 0.576 nan 8.310 nan 0.000 0.449 708 M N -0.269 119.235 119.600 -0.160 0.000 2.080 708 M HA -0.163 4.505 4.480 0.313 0.000 0.260 708 M C 2.133 178.297 176.300 -0.227 0.000 1.068 708 M CA 1.790 56.990 55.300 -0.166 0.000 1.109 708 M CB -0.553 31.938 32.600 -0.181 0.000 1.342 708 M HN 0.357 nan 8.290 nan 0.000 0.405 709 Y N 0.804 120.830 120.300 -0.458 0.000 2.145 709 Y HA -0.141 4.596 4.550 0.312 0.000 0.286 709 Y C 2.310 178.003 175.900 -0.346 0.000 1.145 709 Y CA 1.846 59.572 58.100 -0.624 0.000 1.148 709 Y CB -0.744 36.947 38.460 -1.283 0.000 0.981 709 Y HN 0.169 nan 8.280 nan 0.000 0.507 710 G N 0.631 109.438 108.800 0.012 0.000 2.421 710 G HA2 -0.246 3.902 3.960 0.313 0.000 0.216 710 G HA3 -0.246 3.902 3.960 0.313 0.000 0.216 710 G C 1.543 176.428 174.900 -0.024 0.000 1.171 710 G CA 1.236 46.451 45.100 0.191 0.000 0.775 710 G HN 0.361 nan 8.290 nan 0.000 0.543 711 I N 1.065 121.579 120.570 -0.093 0.000 2.179 711 I HA -0.114 4.243 4.170 0.313 0.000 0.242 711 I C 3.027 179.045 176.117 -0.165 0.000 1.088 711 I CA 0.386 61.599 61.300 -0.145 0.000 1.357 711 I CB -1.388 36.504 38.000 -0.180 0.000 1.051 711 I HN 0.183 nan 8.210 nan 0.000 0.409 712 C N 0.755 119.915 119.300 -0.235 0.000 2.413 712 C HA -0.168 4.479 4.460 0.313 0.000 0.276 712 C C 2.822 177.628 174.990 -0.306 0.000 1.248 712 C CA 0.565 59.412 59.018 -0.286 0.000 1.742 712 C CB -0.829 26.701 27.740 -0.350 0.000 2.017 712 C HN 0.439 nan 8.230 nan 0.000 0.481 713 K N 0.935 121.103 120.400 -0.386 0.000 2.032 713 K HA -0.146 4.362 4.320 0.313 0.000 0.209 713 K C 1.960 178.476 176.600 -0.140 0.000 1.048 713 K CA 1.997 58.099 56.287 -0.309 0.000 0.927 713 K CB -0.664 31.652 32.500 -0.308 0.000 0.712 713 K HN 0.578 nan 8.250 nan 0.000 0.441 714 V N -0.956 118.909 119.914 -0.083 0.000 2.970 714 V HA -0.011 4.296 4.120 0.313 0.000 0.260 714 V C 1.513 177.584 176.094 -0.039 0.000 1.100 714 V CA 1.103 63.386 62.300 -0.028 0.000 1.122 714 V CB -0.344 31.495 31.823 0.028 0.000 0.721 714 V HN 0.028 nan 8.190 nan 0.000 0.483 715 K N 1.139 121.492 120.400 -0.078 0.000 2.458 715 K HA 0.142 4.650 4.320 0.313 0.000 0.194 715 K C 0.717 177.256 176.600 -0.102 0.000 1.024 715 K CA 0.354 56.594 56.287 -0.077 0.000 1.108 715 K CB -0.917 31.527 32.500 -0.093 0.000 0.846 715 K HN 0.763 nan 8.250 nan 0.000 0.518 716 N N 0.897 119.534 118.700 -0.105 0.000 2.740 716 N HA -0.209 4.719 4.740 0.313 0.000 0.248 716 N C -1.198 174.228 175.510 -0.140 0.000 1.062 716 N CA 0.039 53.028 53.050 -0.101 0.000 0.704 716 N CB -0.783 37.668 38.487 -0.060 0.000 0.968 716 N HN 0.153 nan 8.380 nan 0.000 0.547 717 I N 0.801 121.248 120.570 -0.205 0.000 2.389 717 I HA 0.126 4.484 4.170 0.313 0.000 0.288 717 I C -0.099 175.875 176.117 -0.239 0.000 0.999 717 I CA -0.751 60.391 61.300 -0.263 0.000 1.129 717 I CB 1.427 39.179 38.000 -0.414 0.000 1.288 717 I HN 0.049 nan 8.210 nan 0.000 0.444 718 D N 7.299 127.596 120.400 -0.170 0.000 2.342 718 D HA 0.240 5.068 4.640 0.313 0.000 0.260 718 D C -1.005 175.206 176.300 -0.148 0.000 1.278 718 D CA 0.236 54.152 54.000 -0.139 0.000 0.910 718 D CB 0.649 41.404 40.800 -0.075 0.000 1.079 718 D HN 0.249 nan 8.370 nan 0.000 0.496 719 L N 4.702 125.803 121.223 -0.203 0.000 2.534 719 L HA 0.219 4.746 4.340 0.313 0.000 0.259 719 L C -0.299 176.486 176.870 -0.142 0.000 1.108 719 L CA -0.718 54.012 54.840 -0.183 0.000 0.905 719 L CB 0.592 42.511 42.059 -0.234 0.000 1.138 719 L HN 0.292 nan 8.230 nan 0.000 0.475 720 K N 0.936 121.324 120.400 -0.021 0.000 2.276 720 K HA 0.180 4.688 4.320 0.313 0.000 0.259 720 K C 0.442 177.059 176.600 0.028 0.000 1.001 720 K CA -0.243 56.108 56.287 0.107 0.000 0.927 720 K CB 0.571 33.123 32.500 0.086 0.000 0.969 720 K HN 0.247 nan 8.250 nan 0.000 0.490 721 F N 0.981 120.909 119.950 -0.036 0.000 2.161 721 F HA -0.159 4.554 4.527 0.310 0.000 0.300 721 F C 2.525 178.219 175.800 -0.175 0.000 1.089 721 F CA 1.721 59.614 58.000 -0.179 0.000 1.282 721 F CB -0.279 38.525 39.000 -0.327 0.000 1.010 721 F HN 0.755 nan 8.300 nan 0.000 0.485 722 K N 0.256 120.686 120.400 0.050 0.000 2.074 722 K HA -0.214 4.293 4.320 0.313 0.000 0.209 722 K C 1.933 178.497 176.600 -0.059 0.000 1.048 722 K CA 1.543 57.815 56.287 -0.024 0.000 0.926 722 K CB -0.140 32.359 32.500 -0.002 0.000 0.713 722 K HN 0.124 nan 8.250 nan 0.000 0.444 723 I N 1.213 121.756 120.570 -0.045 0.000 2.233 723 I HA -0.224 4.133 4.170 0.313 0.000 0.243 723 I C 2.292 178.366 176.117 -0.073 0.000 1.093 723 I CA 1.217 62.485 61.300 -0.054 0.000 1.380 723 I CB -0.947 37.025 38.000 -0.047 0.000 1.067 723 I HN 0.218 nan 8.210 nan 0.000 0.413 724 I N 0.200 120.711 120.570 -0.098 0.000 2.127 724 I HA -0.286 4.072 4.170 0.313 0.000 0.241 724 I C 2.670 178.729 176.117 -0.097 0.000 1.075 724 I CA 1.185 62.422 61.300 -0.105 0.000 1.334 724 I CB -0.500 37.394 38.000 -0.177 0.000 1.040 724 I HN -0.024 nan 8.210 nan 0.000 0.405 725 V N 0.517 120.311 119.914 -0.200 0.000 2.343 725 V HA -0.292 4.015 4.120 0.313 0.000 0.247 725 V C 2.502 178.411 176.094 -0.307 0.000 1.051 725 V CA 2.532 64.543 62.300 -0.482 0.000 1.036 725 V CB -0.686 30.617 31.823 -0.867 0.000 0.654 725 V HN 0.504 nan 8.190 nan 0.000 0.451 726 T N 0.062 114.517 114.554 -0.166 0.000 2.777 726 T HA -0.121 4.416 4.350 0.313 0.000 0.266 726 T C 1.978 176.670 174.700 -0.013 0.000 1.040 726 T CA 1.491 63.555 62.100 -0.060 0.000 1.141 726 T CB -0.345 68.500 68.868 -0.039 0.000 0.868 726 T HN 0.573 nan 8.240 nan 0.000 0.444 727 A N 0.376 123.189 122.820 -0.011 0.000 1.929 727 A HA -0.026 4.482 4.320 0.313 0.000 0.216 727 A C 2.057 179.665 177.584 0.040 0.000 1.176 727 A CA 1.165 53.207 52.037 0.008 0.000 0.628 727 A CB -0.917 18.084 19.000 0.003 0.000 0.816 727 A HN 0.567 nan 8.150 nan 0.000 0.444 728 Y N 1.879 122.149 120.300 -0.050 0.000 2.128 728 Y HA -0.274 4.459 4.550 0.305 0.000 0.284 728 Y C 2.248 178.185 175.900 0.062 0.000 1.154 728 Y CA 2.360 60.460 58.100 -0.000 0.000 1.149 728 Y CB -0.223 38.228 38.460 -0.014 0.000 0.976 728 Y HN 0.449 nan 8.280 nan 0.000 0.505 729 K N -0.851 119.569 120.400 0.033 0.000 2.519 729 K HA -0.133 4.375 4.320 0.313 0.000 0.196 729 K C 0.814 177.365 176.600 -0.082 0.000 1.041 729 K CA 1.574 57.864 56.287 0.005 0.000 0.954 729 K CB -0.172 32.453 32.500 0.207 0.000 0.774 729 K HN 0.258 nan 8.250 nan 0.000 0.480 730 D N 1.121 121.465 120.400 -0.093 0.000 2.333 730 D HA 0.088 4.915 4.640 0.313 0.000 0.208 730 D C 0.613 176.840 176.300 -0.121 0.000 0.984 730 D CA 0.175 54.125 54.000 -0.083 0.000 0.873 730 D CB 0.110 40.881 40.800 -0.047 0.000 0.935 730 D HN 0.177 nan 8.370 nan 0.000 0.521 731 L N 1.618 122.725 121.223 -0.195 0.000 2.514 731 L HA -0.022 4.506 4.340 0.313 0.000 0.280 731 L C -0.889 175.886 176.870 -0.158 0.000 1.223 731 L CA -0.979 53.757 54.840 -0.173 0.000 0.864 731 L CB 0.143 42.058 42.059 -0.240 0.000 1.118 731 L HN -0.149 nan 8.230 nan 0.000 0.494 732 P HA -0.217 nan 4.420 nan 0.000 0.219 732 P C 0.786 177.835 177.300 -0.419 0.000 1.158 732 P CA 1.746 64.697 63.100 -0.249 0.000 0.895 732 P CB 0.068 31.663 31.700 -0.175 0.000 0.792 733 H N -2.821 116.252 119.070 0.004 0.000 2.581 733 H HA 0.475 5.227 4.556 0.327 0.000 0.275 733 H C 0.375 175.707 175.328 0.008 0.000 1.126 733 H CA -0.478 55.588 56.048 0.029 0.000 1.097 733 H CB 0.160 29.972 29.762 0.084 0.000 1.626 733 H HN 0.058 nan 8.280 nan 0.000 0.565 734 A N 1.760 124.556 122.820 -0.041 0.000 2.488 734 A HA 0.296 4.803 4.320 0.313 0.000 0.249 734 A C 0.383 177.952 177.584 -0.024 0.000 1.083 734 A CA 0.094 52.036 52.037 -0.159 0.000 0.768 734 A CB 0.497 19.107 19.000 -0.651 0.000 1.017 734 A HN 0.168 nan 8.150 nan 0.000 0.496 735 V N 3.224 123.173 119.914 0.059 0.000 2.715 735 V HA 0.239 4.546 4.120 0.313 0.000 0.310 735 V C 0.909 176.990 176.094 -0.023 0.000 1.054 735 V CA -0.416 61.902 62.300 0.030 0.000 0.928 735 V CB 1.674 33.516 31.823 0.031 0.000 1.007 735 V HN 1.072 nan 8.190 nan 0.000 0.437 736 Q N 1.923 121.631 119.800 -0.154 0.000 2.224 736 Q HA -0.169 4.358 4.340 0.313 0.000 0.203 736 Q C 1.599 177.114 176.000 -0.808 0.000 0.970 736 Q CA 1.715 57.165 55.803 -0.589 0.000 0.865 736 Q CB 0.146 28.668 28.738 -0.360 0.000 0.922 736 Q HN 0.892 nan 8.270 nan 0.000 0.445 737 E N 0.155 120.131 120.200 -0.372 0.000 2.267 737 E HA -0.160 4.377 4.350 0.313 0.000 0.197 737 E C 1.293 177.737 176.600 -0.260 0.000 0.998 737 E CA 1.099 57.335 56.400 -0.274 0.000 0.830 737 E CB 0.214 29.831 29.700 -0.138 0.000 0.751 737 E HN 0.280 nan 8.360 nan 0.000 0.491 738 T N 0.051 114.452 114.554 -0.256 0.000 2.915 738 T HA -0.126 4.411 4.350 0.313 0.000 0.269 738 T C 1.190 175.796 174.700 -0.155 0.000 1.071 738 T CA 1.287 63.270 62.100 -0.196 0.000 1.132 738 T CB -0.160 68.590 68.868 -0.197 0.000 0.878 738 T HN 0.377 nan 8.240 nan 0.000 0.479 739 F N -0.204 119.685 119.950 -0.101 0.000 2.727 739 F HA 0.564 5.278 4.527 0.310 0.000 0.302 739 F C 1.642 177.390 175.800 -0.085 0.000 1.107 739 F CA -0.597 57.325 58.000 -0.129 0.000 1.277 739 F CB -0.050 38.871 39.000 -0.132 0.000 1.079 739 F HN -0.119 nan 8.300 nan 0.000 0.594 740 K N 0.803 121.028 120.400 -0.293 0.000 2.211 740 K HA 0.116 4.624 4.320 0.313 0.000 0.201 740 K C 0.626 177.192 176.600 -0.057 0.000 1.052 740 K CA 0.388 56.595 56.287 -0.133 0.000 0.973 740 K CB 0.270 32.632 32.500 -0.231 0.000 0.766 740 K HN 0.089 nan 8.250 nan 0.000 0.466 741 R N 1.458 121.920 120.500 -0.063 0.000 2.407 741 R HA 0.251 4.779 4.340 0.313 0.000 0.298 741 R C -1.783 174.590 176.300 0.122 0.000 1.166 741 R CA -0.173 55.949 56.100 0.036 0.000 1.006 741 R CB 1.081 31.363 30.300 -0.031 0.000 1.145 741 R HN -0.167 nan 8.270 nan 0.000 0.538 742 V N 5.035 125.024 119.914 0.126 0.000 2.588 742 V HA 0.298 4.606 4.120 0.313 0.000 0.304 742 V C -0.190 175.828 176.094 -0.127 0.000 1.042 742 V CA -1.079 61.216 62.300 -0.008 0.000 0.877 742 V CB 1.822 33.551 31.823 -0.157 0.000 0.996 742 V HN 0.605 nan 8.190 nan 0.000 0.425 743 L N 4.564 125.570 121.223 -0.361 0.000 2.513 743 L HA 0.218 4.745 4.340 0.313 0.000 0.272 743 L C 0.422 177.105 176.870 -0.312 0.000 1.187 743 L CA 0.980 55.383 54.840 -0.727 0.000 0.895 743 L CB 0.309 42.027 42.059 -0.569 0.000 1.147 743 L HN 0.587 nan 8.230 nan 0.000 0.483 744 I N 4.230 124.646 120.570 -0.257 0.000 3.025 744 I HA 0.152 4.510 4.170 0.313 0.000 0.236 744 I C 1.608 177.693 176.117 -0.053 0.000 1.063 744 I CA 0.817 62.091 61.300 -0.044 0.000 1.476 744 I CB -0.441 37.547 38.000 -0.019 0.000 1.331 744 I HN 0.588 nan 8.210 nan 0.000 0.457 745 K N -0.452 119.894 120.400 -0.091 0.000 2.363 745 K HA 0.285 4.793 4.320 0.313 0.000 0.215 745 K C 1.552 178.112 176.600 -0.067 0.000 1.179 745 K CA 0.760 57.012 56.287 -0.058 0.000 0.856 745 K CB 0.089 32.567 32.500 -0.036 0.000 1.371 745 K HN 0.161 nan 8.250 nan 0.000 0.455 746 E N -0.665 119.496 120.200 -0.065 0.000 2.694 746 E HA 0.132 4.670 4.350 0.313 0.000 0.224 746 E C 0.301 176.886 176.600 -0.025 0.000 1.068 746 E CA 0.088 56.465 56.400 -0.037 0.000 1.043 746 E CB 0.261 29.952 29.700 -0.014 0.000 2.367 746 E HN -0.054 nan 8.360 nan 0.000 0.565 747 E N 0.751 120.961 120.200 0.016 0.000 2.548 747 E HA 0.114 4.651 4.350 0.313 0.000 0.206 747 E C -1.063 175.628 176.600 0.151 0.000 1.005 747 E CA 0.022 56.485 56.400 0.104 0.000 0.951 747 E CB 0.524 30.282 29.700 0.096 0.000 1.035 747 E HN 0.110 nan 8.360 nan 0.000 0.470 748 E N 0.274 120.473 120.200 -0.001 0.000 2.146 748 E HA 0.224 4.762 4.350 0.313 0.000 0.282 748 E C -0.953 175.572 176.600 -0.125 0.000 0.989 748 E CA -0.427 55.981 56.400 0.014 0.000 0.799 748 E CB 0.964 30.656 29.700 -0.013 0.000 1.088 748 E HN 0.106 nan 8.360 nan 0.000 0.397 749 Y N 1.444 121.743 120.300 -0.002 0.000 2.468 749 Y HA 0.429 5.164 4.550 0.308 0.000 0.342 749 Y C 0.316 176.210 175.900 -0.009 0.000 1.021 749 Y CA -0.563 57.532 58.100 -0.009 0.000 1.079 749 Y CB 1.828 40.276 38.460 -0.020 0.000 1.226 749 Y HN 0.483 nan 8.280 nan 0.000 0.460 750 D N -1.010 119.459 120.400 0.116 0.000 2.779 750 D HA 0.183 5.011 4.640 0.313 0.000 0.331 750 D C -0.951 175.374 176.300 0.042 0.000 1.331 750 D CA -0.331 53.706 54.000 0.062 0.000 0.866 750 D CB 1.738 42.558 40.800 0.033 0.000 1.409 750 D HN 0.474 nan 8.370 nan 0.000 0.486 751 S N -0.167 115.542 115.700 0.014 0.000 2.589 751 S HA 0.091 4.748 4.470 0.313 0.000 0.265 751 S C 1.718 176.295 174.600 -0.038 0.000 1.342 751 S CA -0.352 57.845 58.200 -0.006 0.000 1.005 751 S CB 0.469 63.656 63.200 -0.021 0.000 0.909 751 S HN 0.531 nan 8.310 nan 0.000 0.555 752 I N 0.982 121.503 120.570 -0.083 0.000 2.423 752 I HA -0.136 4.222 4.170 0.313 0.000 0.254 752 I C 1.756 177.633 176.117 -0.399 0.000 1.151 752 I CA 1.290 62.494 61.300 -0.161 0.000 1.421 752 I CB -0.174 37.703 38.000 -0.205 0.000 1.079 752 I HN 0.721 nan 8.210 nan 0.000 0.431 753 I N -0.541 119.707 120.570 -0.538 0.000 2.252 753 I HA -0.233 4.125 4.170 0.313 0.000 0.245 753 I C 2.396 178.389 176.117 -0.207 0.000 1.102 753 I CA 0.910 61.852 61.300 -0.596 0.000 1.385 753 I CB -0.342 37.390 38.000 -0.448 0.000 1.064 753 I HN 0.038 nan 8.210 nan 0.000 0.414 754 V N 0.944 120.795 119.914 -0.105 0.000 2.343 754 V HA -0.306 4.002 4.120 0.313 0.000 0.247 754 V C 2.321 178.422 176.094 0.010 0.000 1.051 754 V CA 1.973 64.255 62.300 -0.030 0.000 1.036 754 V CB -0.740 31.079 31.823 -0.007 0.000 0.654 754 V HN 0.393 nan 8.190 nan 0.000 0.451 755 F N 0.449 120.342 119.950 -0.094 0.000 2.095 755 F HA -0.268 4.449 4.527 0.318 0.000 0.298 755 F C 2.320 178.122 175.800 0.004 0.000 1.104 755 F CA 2.037 60.005 58.000 -0.053 0.000 1.232 755 F CB -0.733 38.229 39.000 -0.062 0.000 0.987 755 F HN 0.270 nan 8.300 nan 0.000 0.475 756 Y N 1.463 121.541 120.300 -0.371 0.000 2.097 756 Y HA -0.261 4.476 4.550 0.311 0.000 0.282 756 Y C 2.368 178.161 175.900 -0.179 0.000 1.152 756 Y CA 2.334 60.223 58.100 -0.352 0.000 1.136 756 Y CB -0.866 37.444 38.460 -0.249 0.000 0.975 756 Y HN 0.065 nan 8.280 nan 0.000 0.498 757 N N -0.384 118.243 118.700 -0.121 0.000 2.244 757 N HA -0.133 4.795 4.740 0.313 0.000 0.183 757 N C 1.915 177.316 175.510 -0.182 0.000 1.016 757 N CA 1.616 54.586 53.050 -0.133 0.000 0.866 757 N CB -0.303 38.187 38.487 0.005 0.000 0.980 757 N HN 0.584 nan 8.380 nan 0.000 0.430 758 S N -1.550 114.047 115.700 -0.172 0.000 2.527 758 S HA 0.168 4.826 4.470 0.313 0.000 0.227 758 S C 1.823 176.327 174.600 -0.159 0.000 1.059 758 S CA 0.011 58.133 58.200 -0.130 0.000 0.919 758 S CB 0.129 63.288 63.200 -0.068 0.000 0.805 758 S HN -0.027 nan 8.310 nan 0.000 0.500 759 V N 0.288 120.058 119.914 -0.241 0.000 2.840 759 V HA 0.286 4.594 4.120 0.313 0.000 0.234 759 V C 1.848 177.744 176.094 -0.330 0.000 1.159 759 V CA 0.693 62.860 62.300 -0.222 0.000 1.194 759 V CB -0.890 30.900 31.823 -0.055 0.000 0.971 759 V HN 0.422 nan 8.190 nan 0.000 0.494 760 F N 0.478 119.944 119.950 -0.806 0.000 2.046 760 F HA -0.236 4.477 4.527 0.309 0.000 0.297 760 F C 2.451 177.987 175.800 -0.441 0.000 1.123 760 F CA 2.476 60.086 58.000 -0.649 0.000 1.199 760 F CB -0.105 38.410 39.000 -0.810 0.000 0.972 760 F HN 0.004 nan 8.300 nan 0.000 0.474 761 M N 0.119 119.480 119.600 -0.398 0.000 2.175 761 M HA -0.224 4.443 4.480 0.313 0.000 0.264 761 M C 2.417 178.555 176.300 -0.271 0.000 1.063 761 M CA 1.734 56.808 55.300 -0.376 0.000 1.119 761 M CB -0.528 31.793 32.600 -0.465 0.000 1.377 761 M HN 0.431 nan 8.290 nan 0.000 0.415 762 Q N 0.352 120.007 119.800 -0.242 0.000 2.082 762 Q HA -0.312 4.216 4.340 0.313 0.000 0.211 762 Q C 1.860 177.757 176.000 -0.172 0.000 1.002 762 Q CA 2.280 57.979 55.803 -0.173 0.000 0.868 762 Q CB -0.320 28.331 28.738 -0.145 0.000 0.931 762 Q HN 0.342 nan 8.270 nan 0.000 0.414 763 R N -0.131 120.239 120.500 -0.218 0.000 2.127 763 R HA 0.136 4.664 4.340 0.313 0.000 0.217 763 R C 1.683 177.847 176.300 -0.226 0.000 1.074 763 R CA 1.112 57.090 56.100 -0.204 0.000 0.991 763 R CB 0.128 30.301 30.300 -0.211 0.000 0.895 763 R HN 0.429 nan 8.270 nan 0.000 0.450 764 L N 0.445 121.482 121.223 -0.310 0.000 2.858 764 L HA 0.218 4.745 4.340 0.313 0.000 0.251 764 L C 1.434 178.202 176.870 -0.171 0.000 1.149 764 L CA -0.194 54.474 54.840 -0.288 0.000 0.955 764 L CB 0.266 42.012 42.059 -0.522 0.000 1.289 764 L HN 0.079 nan 8.230 nan 0.000 0.542 765 K N 0.237 120.548 120.400 -0.148 0.000 2.044 765 K HA -0.220 4.287 4.320 0.313 0.000 0.210 765 K C 1.928 178.507 176.600 -0.036 0.000 1.049 765 K CA 2.147 58.388 56.287 -0.077 0.000 0.927 765 K CB -1.088 31.366 32.500 -0.076 0.000 0.713 765 K HN 0.300 nan 8.250 nan 0.000 0.443 766 T N -1.309 113.215 114.554 -0.049 0.000 2.867 766 T HA -0.125 4.412 4.350 0.313 0.000 0.268 766 T C 1.850 176.534 174.700 -0.027 0.000 1.057 766 T CA 1.384 63.462 62.100 -0.036 0.000 1.136 766 T CB -0.409 68.431 68.868 -0.047 0.000 0.874 766 T HN 0.281 nan 8.240 nan 0.000 0.466 767 N N 1.244 119.926 118.700 -0.029 0.000 2.142 767 N HA 0.067 4.994 4.740 0.313 0.000 0.186 767 N C 1.732 177.321 175.510 0.132 0.000 1.023 767 N CA 1.203 54.254 53.050 0.002 0.000 0.852 767 N CB -0.469 38.014 38.487 -0.005 0.000 0.998 767 N HN 0.513 nan 8.380 nan 0.000 0.424 768 I N 0.045 120.700 120.570 0.143 0.000 2.252 768 I HA -0.227 4.130 4.170 0.313 0.000 0.245 768 I C 1.825 178.076 176.117 0.224 0.000 1.102 768 I CA 0.733 62.173 61.300 0.234 0.000 1.385 768 I CB -0.227 37.853 38.000 0.133 0.000 1.064 768 I HN 0.167 nan 8.210 nan 0.000 0.414 769 L N 0.077 121.362 121.223 0.102 0.000 2.191 769 L HA -0.242 4.286 4.340 0.313 0.000 0.212 769 L C 2.567 179.456 176.870 0.032 0.000 1.103 769 L CA 1.240 56.115 54.840 0.059 0.000 0.769 769 L CB -0.580 41.491 42.059 0.020 0.000 0.908 769 L HN 0.331 nan 8.230 nan 0.000 0.438 770 Q N -0.961 118.830 119.800 -0.014 0.000 2.181 770 Q HA -0.226 4.301 4.340 0.313 0.000 0.205 770 Q C 2.014 177.910 176.000 -0.173 0.000 0.980 770 Q CA 1.701 57.422 55.803 -0.136 0.000 0.862 770 Q CB -0.149 28.433 28.738 -0.259 0.000 0.905 770 Q HN 0.529 nan 8.270 nan 0.000 0.429 771 Y N -0.855 119.424 120.300 -0.035 0.000 2.421 771 Y HA -0.122 4.616 4.550 0.313 0.000 0.292 771 Y C 2.016 177.904 175.900 -0.021 0.000 1.136 771 Y CA 0.929 59.013 58.100 -0.027 0.000 1.255 771 Y CB 0.079 38.530 38.460 -0.014 0.000 0.991 771 Y HN 0.121 nan 8.280 nan 0.000 0.552 772 A N -0.653 122.229 122.820 0.103 0.000 2.303 772 A HA 0.149 4.656 4.320 0.313 0.000 0.217 772 A C 1.326 178.919 177.584 0.015 0.000 1.205 772 A CA 0.266 52.334 52.037 0.051 0.000 0.875 772 A CB -0.495 18.530 19.000 0.042 0.000 0.910 772 A HN 0.265 nan 8.150 nan 0.000 0.501 773 S N -1.112 114.584 115.700 -0.007 0.000 2.617 773 S HA 0.160 4.817 4.470 0.313 0.000 0.259 773 S C 1.185 175.769 174.600 -0.027 0.000 1.301 773 S CA 0.618 58.803 58.200 -0.024 0.000 0.984 773 S CB 0.536 63.709 63.200 -0.045 0.000 0.954 773 S HN 0.338 nan 8.310 nan 0.000 0.572 774 T N -0.020 114.518 114.554 -0.027 0.000 2.962 774 T HA -0.068 4.470 4.350 0.313 0.000 0.270 774 T C 0.957 175.636 174.700 -0.035 0.000 1.088 774 T CA 0.817 62.902 62.100 -0.025 0.000 1.127 774 T CB -0.546 68.309 68.868 -0.021 0.000 0.883 774 T HN 0.714 nan 8.240 nan 0.000 0.493 775 R N 1.778 122.246 120.500 -0.053 0.000 2.587 775 R HA 0.378 4.906 4.340 0.313 0.000 0.283 775 R C -3.233 173.000 176.300 -0.112 0.000 1.472 775 R CA -2.321 53.737 56.100 -0.069 0.000 1.578 775 R CB -0.254 30.007 30.300 -0.065 0.000 1.130 775 R HN 0.220 nan 8.270 nan 0.000 0.602 776 P HA 0.227 nan 4.420 nan 0.000 0.269 776 P C -2.382 174.775 177.300 -0.237 0.000 1.209 776 P CA -1.053 61.933 63.100 -0.190 0.000 0.776 776 P CB -0.034 31.614 31.700 -0.086 0.000 0.876 777 P HA 0.021 nan 4.420 nan 0.000 0.267 777 P C 0.172 177.366 177.300 -0.177 0.000 1.200 777 P CA 0.153 63.044 63.100 -0.347 0.000 0.772 777 P CB -0.010 31.338 31.700 -0.587 0.000 0.855 778 T N 3.145 117.641 114.554 -0.098 0.000 2.831 778 T HA 0.050 4.588 4.350 0.313 0.000 0.291 778 T C 0.217 174.939 174.700 0.037 0.000 0.981 778 T CA -0.341 61.745 62.100 -0.023 0.000 1.174 778 T CB -0.530 68.340 68.868 0.003 0.000 0.929 778 T HN 0.066 nan 8.240 nan 0.000 0.532 779 L N 5.637 126.866 121.223 0.011 0.000 2.453 779 L HA 0.214 4.741 4.340 0.313 0.000 0.272 779 L C 1.020 177.954 176.870 0.106 0.000 1.182 779 L CA 0.655 55.503 54.840 0.014 0.000 0.858 779 L CB 0.803 42.706 42.059 -0.260 0.000 1.120 779 L HN 0.701 nan 8.230 nan 0.000 0.474 780 S N 4.725 120.551 115.700 0.211 0.000 2.549 780 S HA 0.276 4.934 4.470 0.313 0.000 0.279 780 S C -2.197 172.645 174.600 0.403 0.000 1.321 780 S CA -0.906 57.413 58.200 0.199 0.000 1.054 780 S CB 0.441 63.618 63.200 -0.038 0.000 0.899 780 S HN 0.418 nan 8.310 nan 0.000 0.497 781 P HA 0.097 nan 4.420 nan 0.000 0.267 781 P C -0.395 176.997 177.300 0.153 0.000 1.200 781 P CA -0.290 62.935 63.100 0.209 0.000 0.772 781 P CB 0.252 32.008 31.700 0.094 0.000 0.855 782 I N 4.185 124.686 120.570 -0.115 0.000 2.556 782 I HA 0.103 4.460 4.170 0.313 0.000 0.284 782 I C -1.825 173.992 176.117 -0.500 0.000 1.114 782 I CA -2.387 58.550 61.300 -0.606 0.000 1.418 782 I CB -0.526 37.038 38.000 -0.727 0.000 1.394 782 I HN 0.202 nan 8.210 nan 0.000 0.552 783 P HA 0.111 nan 4.420 nan 0.000 0.267 783 P C -0.703 176.364 177.300 -0.387 0.000 1.205 783 P CA 0.039 62.872 63.100 -0.444 0.000 0.765 783 P CB 0.082 31.571 31.700 -0.352 0.000 0.828 784 H N 2.352 121.337 119.070 -0.142 0.000 2.582 784 H HA 0.580 5.325 4.556 0.315 0.000 0.345 784 H C 0.543 175.840 175.328 -0.051 0.000 1.104 784 H CA -0.754 55.234 56.048 -0.100 0.000 1.390 784 H CB -0.069 29.658 29.762 -0.057 0.000 1.461 784 H HN 0.239 nan 8.280 nan 0.000 0.551 785 I N 0.000 120.650 120.570 0.134 0.000 2.984 785 I HA 0.000 4.358 4.170 0.313 0.000 0.288 785 I CA 0.000 61.362 61.300 0.103 0.000 1.566 785 I CB 0.000 38.085 38.000 0.142 0.000 1.214 785 I HN 0.000 nan 8.210 nan 0.000 0.494