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 3fzr_1_A DATA FIRST_RESID 419 DATA SEQUENCE GIAREDVVLN RILGEGFFGE VYEGVYTNHK GEKINVAVKT CKKDCTLDNK DATA SEQUENCE EKFMSEAVIM KNLDHPHIVK LIGIIEEEPT WIIMELYPYG ELGHYLERNK DATA SEQUENCE NSLKVLTLVL YSLQICKAMA YLESINCVHR DIAVRNILVA SPECVKLGDF DATA SEQUENCE GLSRXXXXXX XXXXXXTRLP IKWMSPESIN FRRFTTASDV WMFAVCMWEI DATA SEQUENCE LSFGKQPFFW LENKDVIGVL EKGDRLPKPD LCPPVLYTLM TRCWDYDPSD DATA SEQUENCE RPRFTELVCS LSDVYQMEKD IAM 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 419 G HA2 0.000 nan 3.960 nan 0.000 0.244 419 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 419 G C 0.000 174.910 174.900 0.017 0.000 0.946 419 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 420 I N 1.954 122.548 120.570 0.039 0.000 2.440 420 I HA 0.819 4.989 4.170 -0.000 0.000 0.294 420 I C 0.057 176.229 176.117 0.091 0.000 0.995 420 I CA -0.827 60.536 61.300 0.106 0.000 1.306 420 I CB 1.757 39.803 38.000 0.076 0.000 1.407 420 I HN 0.705 nan 8.210 nan 0.000 0.501 421 A N 6.082 128.980 122.820 0.130 0.000 2.356 421 A HA 0.439 4.759 4.320 -0.000 0.000 0.323 421 A C 0.863 178.493 177.584 0.076 0.000 1.119 421 A CA -0.845 51.236 52.037 0.073 0.000 0.790 421 A CB 1.448 20.484 19.000 0.061 0.000 1.273 421 A HN 0.944 nan 8.150 nan 0.000 0.452 422 R N 0.407 120.894 120.500 -0.020 0.000 2.174 422 R HA -0.244 4.095 4.340 -0.000 0.000 0.253 422 R C 1.308 177.631 176.300 0.037 0.000 1.165 422 R CA 2.744 58.801 56.100 -0.073 0.000 0.984 422 R CB -0.280 29.864 30.300 -0.260 0.000 0.873 422 R HN 0.922 nan 8.270 nan 0.000 0.456 423 E N -0.247 119.976 120.200 0.039 0.000 2.150 423 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 423 E C 1.222 177.874 176.600 0.088 0.000 0.985 423 E CA 1.230 57.660 56.400 0.050 0.000 0.814 423 E CB -0.050 29.666 29.700 0.027 0.000 0.752 423 E HN 0.391 nan 8.360 nan 0.000 0.466 424 D N 0.560 121.043 120.400 0.139 0.000 2.371 424 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 424 D C -0.111 176.347 176.300 0.264 0.000 0.986 424 D CA 0.546 54.653 54.000 0.178 0.000 0.899 424 D CB 0.317 41.302 40.800 0.309 0.000 0.902 424 D HN 0.007 nan 8.370 nan 0.000 0.530 425 V N 0.822 120.899 119.914 0.272 0.000 2.555 425 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 425 V C 0.124 176.354 176.094 0.227 0.000 1.038 425 V CA -0.835 61.647 62.300 0.303 0.000 0.887 425 V CB 2.670 34.748 31.823 0.425 0.000 0.991 425 V HN -0.314 nan 8.190 nan 0.000 0.434 426 V N 5.732 125.739 119.914 0.155 0.000 2.380 426 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 426 V C -0.043 176.082 176.094 0.051 0.000 1.015 426 V CA -0.390 61.968 62.300 0.097 0.000 0.834 426 V CB 1.446 33.305 31.823 0.061 0.000 1.009 426 V HN 0.671 nan 8.190 nan 0.000 0.428 427 L N 4.075 125.308 121.223 0.016 0.000 2.452 427 L HA 0.393 4.732 4.340 -0.000 0.000 0.267 427 L C 0.782 177.633 176.870 -0.032 0.000 1.188 427 L CA 0.009 54.813 54.840 -0.060 0.000 0.821 427 L CB 0.532 42.462 42.059 -0.215 0.000 1.102 427 L HN 0.629 nan 8.230 nan 0.000 0.470 428 N N 0.542 119.233 118.700 -0.015 0.000 2.324 428 N HA 0.105 4.845 4.740 -0.000 0.000 0.235 428 N C -0.385 175.136 175.510 0.017 0.000 1.162 428 N CA -0.070 52.981 53.050 0.002 0.000 0.834 428 N CB 0.729 39.221 38.487 0.008 0.000 1.354 428 N HN 0.566 nan 8.380 nan 0.000 0.471 429 R N -0.743 119.787 120.500 0.050 0.000 2.756 429 R HA 0.506 4.846 4.340 -0.000 0.000 0.273 429 R C -1.423 174.988 176.300 0.185 0.000 1.030 429 R CA -0.624 55.526 56.100 0.083 0.000 0.887 429 R CB 0.875 31.204 30.300 0.048 0.000 1.274 429 R HN -0.218 nan 8.270 nan 0.000 0.461 430 I N 2.277 122.939 120.570 0.155 0.000 2.304 430 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 430 I C 0.861 176.973 176.117 -0.008 0.000 1.018 430 I CA -0.533 60.832 61.300 0.107 0.000 1.260 430 I CB 1.377 39.425 38.000 0.080 0.000 1.390 430 I HN 0.571 nan 8.210 nan 0.000 0.475 431 L N 5.736 126.917 121.223 -0.070 0.000 2.072 431 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 431 L C 1.065 177.893 176.870 -0.070 0.000 1.079 431 L CA 1.085 55.889 54.840 -0.060 0.000 0.752 431 L CB 0.090 42.108 42.059 -0.068 0.000 0.906 431 L HN 0.885 nan 8.230 nan 0.000 0.436 432 G N -1.536 107.191 108.800 -0.121 0.000 2.336 432 G HA2 0.067 4.027 3.960 -0.000 0.000 0.286 432 G HA3 0.067 4.027 3.960 -0.000 0.000 0.286 432 G C -1.584 173.227 174.900 -0.148 0.000 1.269 432 G CA -0.710 44.328 45.100 -0.103 0.000 0.873 432 G HN -0.129 nan 8.290 nan 0.000 0.494 433 E N 0.487 120.618 120.200 -0.114 0.000 2.141 433 E HA 0.497 4.847 4.350 -0.000 0.000 0.259 433 E C 0.587 177.118 176.600 -0.115 0.000 0.883 433 E CA -0.286 56.042 56.400 -0.121 0.000 0.744 433 E CB 1.499 31.140 29.700 -0.098 0.000 1.150 433 E HN 0.765 nan 8.360 nan 0.000 0.420 434 G N 1.388 110.124 108.800 -0.105 0.000 2.611 434 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.273 434 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.273 434 G C 0.509 175.340 174.900 -0.116 0.000 1.305 434 G CA -0.369 44.665 45.100 -0.111 0.000 1.010 434 G HN 0.594 nan 8.290 nan 0.000 0.509 435 F N -1.008 118.719 119.950 -0.371 0.000 2.234 435 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 435 F C 1.833 177.455 175.800 -0.296 0.000 1.087 435 F CA 1.291 59.058 58.000 -0.389 0.000 1.340 435 F CB 0.047 38.725 39.000 -0.536 0.000 1.031 435 F HN 0.274 nan 8.300 nan 0.000 0.500 436 F N 0.316 120.403 119.950 0.228 0.000 2.749 436 F HA 0.398 4.924 4.527 -0.000 0.000 0.300 436 F C 0.955 176.747 175.800 -0.013 0.000 1.103 436 F CA 0.389 58.488 58.000 0.166 0.000 1.342 436 F CB 0.359 39.628 39.000 0.448 0.000 1.098 436 F HN 0.064 nan 8.300 nan 0.000 0.586 437 G N 0.528 109.388 108.800 0.100 0.000 2.334 437 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.566 437 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.566 437 G C -1.101 173.765 174.900 -0.057 0.000 1.413 437 G CA -1.358 43.742 45.100 -0.001 0.000 0.993 437 G HN -0.001 nan 8.290 nan 0.000 0.642 438 E N -0.820 119.284 120.200 -0.161 0.000 2.696 438 E HA 0.151 4.501 4.350 -0.000 0.000 0.270 438 E C 0.186 176.477 176.600 -0.515 0.000 0.958 438 E CA 0.453 56.616 56.400 -0.395 0.000 0.964 438 E CB 0.810 30.150 29.700 -0.600 0.000 0.948 438 E HN 0.582 nan 8.360 nan 0.000 0.472 439 V N 3.170 122.766 119.914 -0.530 0.000 2.555 439 V HA 0.346 4.466 4.120 -0.000 0.000 0.302 439 V C -0.835 174.939 176.094 -0.534 0.000 1.038 439 V CA -0.740 61.327 62.300 -0.388 0.000 0.887 439 V CB 0.822 32.547 31.823 -0.165 0.000 0.991 439 V HN 0.520 nan 8.190 nan 0.000 0.434 440 Y N 1.324 121.545 120.300 -0.132 0.000 2.446 440 Y HA 0.486 5.035 4.550 -0.000 0.000 0.345 440 Y C 0.306 176.133 175.900 -0.122 0.000 0.984 440 Y CA -0.727 57.291 58.100 -0.137 0.000 1.058 440 Y CB 1.718 40.050 38.460 -0.212 0.000 1.220 440 Y HN 0.523 nan 8.280 nan 0.000 0.455 441 E N 1.723 121.964 120.200 0.069 0.000 2.313 441 E HA 0.559 4.908 4.350 -0.000 0.000 0.276 441 E C -0.412 176.201 176.600 0.022 0.000 1.031 441 E CA 0.015 56.428 56.400 0.020 0.000 0.857 441 E CB 1.373 31.081 29.700 0.013 0.000 1.040 441 E HN 0.949 nan 8.360 nan 0.000 0.408 442 G N 1.583 110.387 108.800 0.006 0.000 2.731 442 G HA2 0.535 4.495 3.960 -0.000 0.000 0.309 442 G HA3 0.535 4.495 3.960 -0.000 0.000 0.309 442 G C -1.416 173.505 174.900 0.034 0.000 1.273 442 G CA -0.299 44.810 45.100 0.014 0.000 0.798 442 G HN 0.404 nan 8.290 nan 0.000 0.509 443 V N -0.179 119.773 119.914 0.064 0.000 2.925 443 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 443 V C -1.712 174.478 176.094 0.160 0.000 1.104 443 V CA -0.701 61.649 62.300 0.084 0.000 0.954 443 V CB 1.991 33.840 31.823 0.044 0.000 1.022 443 V HN 0.893 nan 8.190 nan 0.000 0.427 444 Y N 1.680 121.996 120.300 0.026 0.000 2.329 444 Y HA 0.637 5.187 4.550 -0.000 0.000 0.328 444 Y C -0.059 175.864 175.900 0.038 0.000 0.992 444 Y CA -0.379 57.747 58.100 0.044 0.000 1.151 444 Y CB 1.791 40.281 38.460 0.050 0.000 1.150 444 Y HN 0.656 nan 8.280 nan 0.000 0.450 445 T N 6.968 121.223 114.554 -0.497 0.000 2.794 445 T HA 0.139 4.488 4.350 -0.000 0.000 0.296 445 T C 0.726 174.932 174.700 -0.823 0.000 0.949 445 T CA -0.345 61.454 62.100 -0.502 0.000 1.101 445 T CB 0.377 69.104 68.868 -0.236 0.000 0.905 445 T HN 0.750 nan 8.240 nan 0.000 0.516 446 N N 1.605 119.973 118.700 -0.554 0.000 2.203 446 N HA -0.078 4.661 4.740 -0.000 0.000 0.234 446 N C 0.526 175.986 175.510 -0.084 0.000 1.221 446 N CA 0.894 53.757 53.050 -0.311 0.000 0.880 446 N CB 0.053 38.487 38.487 -0.089 0.000 0.912 446 N HN 0.706 nan 8.380 nan 0.000 0.382 447 H N -1.558 117.462 119.070 -0.082 0.000 3.474 447 H HA 0.302 4.857 4.556 -0.000 0.000 0.259 447 H C -0.035 175.278 175.328 -0.026 0.000 1.164 447 H CA -0.092 55.935 56.048 -0.035 0.000 1.078 447 H CB 0.564 30.331 29.762 0.009 0.000 1.957 447 H HN 0.298 nan 8.280 nan 0.000 0.765 448 K N -1.061 119.358 120.400 0.030 0.000 2.412 448 K HA 0.347 4.667 4.320 -0.000 0.000 0.202 448 K C 0.906 177.487 176.600 -0.032 0.000 1.102 448 K CA 0.567 56.860 56.287 0.009 0.000 1.027 448 K CB 1.689 34.202 32.500 0.021 0.000 0.931 448 K HN 0.214 nan 8.250 nan 0.000 0.557 449 G N 2.060 110.820 108.800 -0.067 0.000 2.148 449 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 449 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 449 G C -0.671 174.179 174.900 -0.084 0.000 0.993 449 G CA -0.263 44.785 45.100 -0.088 0.000 0.661 449 G HN 0.325 nan 8.290 nan 0.000 0.518 450 E N 0.738 120.889 120.200 -0.083 0.000 2.266 450 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 450 E C -0.128 176.415 176.600 -0.095 0.000 1.018 450 E CA -0.594 55.766 56.400 -0.067 0.000 0.840 450 E CB 1.460 31.143 29.700 -0.028 0.000 1.082 450 E HN 0.257 nan 8.360 nan 0.000 0.395 451 K N 2.548 122.915 120.400 -0.056 0.000 2.205 451 K HA 0.441 4.761 4.320 -0.000 0.000 0.279 451 K C -0.353 176.249 176.600 0.004 0.000 1.027 451 K CA -0.290 55.973 56.287 -0.040 0.000 0.932 451 K CB 0.770 33.255 32.500 -0.025 0.000 1.032 451 K HN 0.452 nan 8.250 nan 0.000 0.466 452 I N 2.297 122.892 120.570 0.042 0.000 2.534 452 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 452 I C -0.548 175.611 176.117 0.071 0.000 1.094 452 I CA -1.146 60.201 61.300 0.078 0.000 1.055 452 I CB 1.608 39.709 38.000 0.168 0.000 1.225 452 I HN 0.451 nan 8.210 nan 0.000 0.435 453 N N 4.088 122.802 118.700 0.023 0.000 2.441 453 N HA 0.418 5.158 4.740 -0.000 0.000 0.251 453 N C -0.535 174.960 175.510 -0.025 0.000 1.242 453 N CA 0.146 53.195 53.050 -0.001 0.000 0.898 453 N CB 1.789 40.262 38.487 -0.024 0.000 1.100 453 N HN 0.341 nan 8.380 nan 0.000 0.443 454 V N -0.299 119.599 119.914 -0.027 0.000 3.216 454 V HA 0.762 4.882 4.120 -0.000 0.000 0.302 454 V C -1.268 174.793 176.094 -0.056 0.000 1.286 454 V CA -0.841 61.432 62.300 -0.045 0.000 1.048 454 V CB 2.216 34.050 31.823 0.017 0.000 1.081 454 V HN 0.784 nan 8.190 nan 0.000 0.442 455 A N 2.153 124.931 122.820 -0.069 0.000 2.393 455 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 455 A C -1.520 176.031 177.584 -0.055 0.000 1.050 455 A CA -0.490 51.512 52.037 -0.058 0.000 0.724 455 A CB 1.893 20.857 19.000 -0.060 0.000 1.248 455 A HN 0.850 nan 8.150 nan 0.000 0.424 456 V N 2.688 122.560 119.914 -0.071 0.000 2.376 456 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 456 V C 0.083 176.130 176.094 -0.078 0.000 1.015 456 V CA -0.636 61.596 62.300 -0.113 0.000 0.834 456 V CB 1.307 32.942 31.823 -0.314 0.000 1.001 456 V HN 0.897 nan 8.190 nan 0.000 0.428 457 K N 2.387 122.808 120.400 0.034 0.000 2.234 457 K HA 0.642 4.962 4.320 -0.000 0.000 0.282 457 K C -0.192 176.630 176.600 0.369 0.000 1.039 457 K CA -0.019 56.377 56.287 0.182 0.000 0.928 457 K CB 1.235 33.849 32.500 0.190 0.000 1.039 457 K HN 0.777 nan 8.250 nan 0.000 0.470 458 T N 1.558 116.287 114.554 0.293 0.000 2.887 458 T HA 0.270 4.619 4.350 -0.000 0.000 0.292 458 T C -1.489 173.108 174.700 -0.171 0.000 1.087 458 T CA -0.456 61.717 62.100 0.121 0.000 1.009 458 T CB 1.218 70.144 68.868 0.098 0.000 1.203 458 T HN 0.661 nan 8.240 nan 0.000 0.518 459 C N 4.537 123.573 119.300 -0.440 0.000 2.250 459 C HA 0.464 4.924 4.460 -0.000 0.000 0.319 459 C C 1.424 176.319 174.990 -0.158 0.000 1.124 459 C CA -0.700 58.031 59.018 -0.480 0.000 1.527 459 C CB -1.760 25.445 27.740 -0.891 0.000 2.001 459 C HN 1.047 nan 8.230 nan 0.000 0.435 460 K N 2.444 122.814 120.400 -0.051 0.000 2.595 460 K HA -0.276 4.043 4.320 -0.000 0.000 0.103 460 K C 0.754 177.341 176.600 -0.022 0.000 0.684 460 K CA 1.927 58.200 56.287 -0.024 0.000 0.836 460 K CB -0.180 32.307 32.500 -0.022 0.000 0.267 460 K HN 0.565 nan 8.250 nan 0.000 1.064 461 K N 1.744 122.131 120.400 -0.021 0.000 2.826 461 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 461 K C -1.448 175.143 176.600 -0.016 0.000 1.116 461 K CA 0.465 56.743 56.287 -0.016 0.000 1.045 461 K CB -0.609 31.885 32.500 -0.011 0.000 0.758 461 K HN 0.591 nan 8.250 nan 0.000 0.465 462 D N 0.801 121.189 120.400 -0.020 0.000 3.450 462 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 462 D C 0.772 177.077 176.300 0.009 0.000 1.070 462 D CA 0.415 54.415 54.000 0.000 0.000 0.743 462 D CB -0.808 39.971 40.800 -0.036 0.000 1.157 462 D HN 0.348 nan 8.370 nan 0.000 0.557 463 C N 2.576 121.893 119.300 0.030 0.000 2.641 463 C HA 0.291 4.751 4.460 -0.000 0.000 0.412 463 C C 1.892 176.900 174.990 0.029 0.000 1.312 463 C CA 0.136 59.172 59.018 0.030 0.000 1.838 463 C CB -0.504 27.264 27.740 0.046 0.000 2.682 463 C HN 0.879 nan 8.230 nan 0.000 0.627 464 T N 1.904 116.470 114.554 0.021 0.000 6.179 464 T HA -0.244 4.105 4.350 -0.000 0.000 0.387 464 T C 1.403 176.115 174.700 0.020 0.000 0.916 464 T CA 2.602 64.712 62.100 0.017 0.000 0.802 464 T CB -0.478 68.399 68.868 0.016 0.000 0.782 464 T HN 0.773 nan 8.240 nan 0.000 0.265 465 L N 0.754 121.990 121.223 0.021 0.000 2.012 465 L HA -0.051 4.288 4.340 -0.000 0.000 0.210 465 L C 2.559 179.450 176.870 0.036 0.000 1.073 465 L CA 2.287 57.140 54.840 0.022 0.000 0.748 465 L CB -0.938 41.132 42.059 0.019 0.000 0.891 465 L HN 0.573 nan 8.230 nan 0.000 0.431 466 D N 0.028 120.459 120.400 0.052 0.000 2.204 466 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 466 D C 1.899 178.271 176.300 0.121 0.000 1.006 466 D CA 2.134 56.183 54.000 0.082 0.000 0.855 466 D CB -0.407 40.449 40.800 0.093 0.000 0.946 466 D HN 0.434 nan 8.370 nan 0.000 0.448 467 N N -0.512 118.270 118.700 0.136 0.000 2.171 467 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 467 N C 1.618 177.137 175.510 0.014 0.000 1.021 467 N CA 0.534 53.708 53.050 0.207 0.000 0.854 467 N CB 0.080 38.711 38.487 0.241 0.000 0.994 467 N HN 0.046 nan 8.380 nan 0.000 0.426 468 K N 1.470 121.859 120.400 -0.018 0.000 2.026 468 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 468 K C 1.980 178.575 176.600 -0.008 0.000 1.048 468 K CA 1.079 57.333 56.287 -0.054 0.000 0.929 468 K CB 0.044 32.522 32.500 -0.036 0.000 0.713 468 K HN 0.125 nan 8.250 nan 0.000 0.439 469 E N 1.050 121.255 120.200 0.009 0.000 2.049 469 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 469 E C 1.793 178.393 176.600 -0.001 0.000 1.007 469 E CA 1.395 57.802 56.400 0.012 0.000 0.809 469 E CB 0.081 29.793 29.700 0.020 0.000 0.749 469 E HN 0.103 nan 8.360 nan 0.000 0.450 470 K N 0.136 120.546 120.400 0.016 0.000 2.074 470 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 470 K C 2.091 178.619 176.600 -0.120 0.000 1.048 470 K CA 0.952 57.259 56.287 0.033 0.000 0.926 470 K CB -0.857 31.805 32.500 0.269 0.000 0.713 470 K HN 0.198 nan 8.250 nan 0.000 0.444 471 F N 1.473 121.086 119.950 -0.562 0.000 2.102 471 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 471 F C 2.224 177.888 175.800 -0.228 0.000 1.105 471 F CA 1.414 59.053 58.000 -0.601 0.000 1.239 471 F CB -0.111 38.520 39.000 -0.615 0.000 0.991 471 F HN -0.082 nan 8.300 nan 0.000 0.474 472 M N -0.875 118.734 119.600 0.014 0.000 2.117 472 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 472 M C 2.525 178.783 176.300 -0.070 0.000 1.065 472 M CA 1.618 56.910 55.300 -0.013 0.000 1.114 472 M CB -1.804 30.809 32.600 0.021 0.000 1.361 472 M HN 0.208 nan 8.290 nan 0.000 0.408 473 S N 0.147 115.808 115.700 -0.065 0.000 2.374 473 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 473 S C 1.942 176.482 174.600 -0.100 0.000 1.037 473 S CA 1.688 59.846 58.200 -0.070 0.000 1.024 473 S CB -0.186 62.979 63.200 -0.059 0.000 0.861 473 S HN 0.498 nan 8.310 nan 0.000 0.456 474 E N 0.149 120.267 120.200 -0.135 0.000 2.051 474 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 474 E C 2.234 178.739 176.600 -0.158 0.000 0.991 474 E CA 0.935 57.244 56.400 -0.152 0.000 0.799 474 E CB -0.326 29.276 29.700 -0.164 0.000 0.748 474 E HN 0.569 nan 8.360 nan 0.000 0.449 475 A N 0.717 123.412 122.820 -0.209 0.000 1.859 475 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 475 A C 2.455 179.985 177.584 -0.089 0.000 1.198 475 A CA 1.903 53.842 52.037 -0.165 0.000 0.629 475 A CB -1.038 17.870 19.000 -0.153 0.000 0.830 475 A HN 0.218 nan 8.150 nan 0.000 0.446 476 V N 0.529 120.399 119.914 -0.073 0.000 2.282 476 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 476 V C 2.461 178.529 176.094 -0.044 0.000 1.057 476 V CA 2.167 64.438 62.300 -0.047 0.000 1.032 476 V CB -0.760 31.039 31.823 -0.040 0.000 0.645 476 V HN 0.564 nan 8.190 nan 0.000 0.447 477 I N -1.056 119.480 120.570 -0.056 0.000 2.142 477 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 477 I C 2.620 178.720 176.117 -0.028 0.000 1.078 477 I CA 1.552 62.823 61.300 -0.049 0.000 1.343 477 I CB -0.478 37.480 38.000 -0.070 0.000 1.046 477 I HN 0.291 nan 8.210 nan 0.000 0.405 478 M N 0.549 120.129 119.600 -0.034 0.000 2.149 478 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 478 M C 2.206 178.507 176.300 0.002 0.000 1.064 478 M CA 1.652 56.946 55.300 -0.010 0.000 1.102 478 M CB -1.094 31.489 32.600 -0.029 0.000 1.369 478 M HN 0.165 nan 8.290 nan 0.000 0.408 479 K N -0.142 120.251 120.400 -0.012 0.000 2.152 479 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 479 K C 1.688 178.295 176.600 0.011 0.000 1.048 479 K CA 1.116 57.400 56.287 -0.005 0.000 0.933 479 K CB 0.095 32.587 32.500 -0.012 0.000 0.721 479 K HN 0.394 nan 8.250 nan 0.000 0.447 480 N N 0.054 118.763 118.700 0.015 0.000 2.305 480 N HA 0.010 4.749 4.740 -0.000 0.000 0.179 480 N C 0.441 175.997 175.510 0.077 0.000 1.019 480 N CA 0.251 53.320 53.050 0.031 0.000 0.869 480 N CB 0.122 38.614 38.487 0.009 0.000 1.000 480 N HN 0.061 nan 8.380 nan 0.000 0.431 481 L N 1.266 122.548 121.223 0.098 0.000 2.492 481 L HA 0.041 4.381 4.340 -0.000 0.000 0.280 481 L C -0.146 176.834 176.870 0.183 0.000 1.240 481 L CA 0.445 55.410 54.840 0.210 0.000 0.831 481 L CB 0.049 42.225 42.059 0.195 0.000 1.100 481 L HN 0.122 nan 8.230 nan 0.000 0.505 482 D N 0.531 121.062 120.400 0.219 0.000 2.484 482 D HA 0.314 4.954 4.640 -0.000 0.000 0.206 482 D C -1.193 174.999 176.300 -0.180 0.000 1.322 482 D CA -0.319 53.700 54.000 0.031 0.000 0.913 482 D CB 0.719 41.536 40.800 0.029 0.000 1.559 482 D HN 0.535 nan 8.370 nan 0.000 0.565 483 H N 3.961 122.868 119.070 -0.272 0.000 3.151 483 H HA 0.233 4.788 4.556 -0.000 0.000 0.333 483 H C -2.331 172.841 175.328 -0.260 0.000 1.093 483 H CA -1.153 54.662 56.048 -0.388 0.000 1.342 483 H CB 2.229 31.634 29.762 -0.595 0.000 1.983 483 H HN 0.147 nan 8.280 nan 0.000 0.503 484 P HA -0.099 nan 4.420 nan 0.000 0.222 484 P C 0.460 177.373 177.300 -0.646 0.000 1.142 484 P CA 1.380 64.144 63.100 -0.560 0.000 0.788 484 P CB 0.147 31.438 31.700 -0.683 0.000 0.767 485 H N -1.913 117.278 119.070 0.202 0.000 2.475 485 H HA 0.356 4.912 4.556 -0.000 0.000 0.276 485 H C 0.600 175.941 175.328 0.022 0.000 1.126 485 H CA -0.273 55.822 56.048 0.080 0.000 1.023 485 H CB 0.705 30.505 29.762 0.064 0.000 1.669 485 H HN 0.180 nan 8.280 nan 0.000 0.573 486 I N 1.799 122.417 120.570 0.080 0.000 2.569 486 I HA 0.138 4.308 4.170 -0.000 0.000 0.296 486 I C 0.654 176.791 176.117 0.034 0.000 1.028 486 I CA -1.429 59.901 61.300 0.050 0.000 1.082 486 I CB 2.884 40.939 38.000 0.092 0.000 1.264 486 I HN -0.155 nan 8.210 nan 0.000 0.429 487 V N 2.291 122.242 119.914 0.061 0.000 2.720 487 V HA 0.026 4.145 4.120 -0.000 0.000 0.307 487 V C 0.500 176.685 176.094 0.151 0.000 1.071 487 V CA -0.266 62.126 62.300 0.154 0.000 1.199 487 V CB 0.014 31.961 31.823 0.206 0.000 0.900 487 V HN 0.779 nan 8.190 nan 0.000 0.494 488 K N 4.708 125.239 120.400 0.218 0.000 2.315 488 K HA 0.301 4.621 4.320 -0.000 0.000 0.291 488 K C -0.417 176.220 176.600 0.061 0.000 1.074 488 K CA -0.473 55.887 56.287 0.121 0.000 0.936 488 K CB 0.717 33.299 32.500 0.138 0.000 1.049 488 K HN 0.881 nan 8.250 nan 0.000 0.471 489 L N 5.421 126.666 121.223 0.036 0.000 2.319 489 L HA 0.174 4.514 4.340 -0.000 0.000 0.280 489 L C 0.616 177.475 176.870 -0.020 0.000 1.099 489 L CA 0.004 54.847 54.840 0.004 0.000 0.828 489 L CB 0.629 42.689 42.059 0.001 0.000 1.150 489 L HN 0.714 nan 8.230 nan 0.000 0.442 490 I N 4.167 124.704 120.570 -0.054 0.000 2.731 490 I HA 0.357 4.527 4.170 -0.000 0.000 0.260 490 I C 1.108 177.146 176.117 -0.132 0.000 1.138 490 I CA 0.811 62.053 61.300 -0.098 0.000 1.461 490 I CB 0.158 38.067 38.000 -0.151 0.000 1.128 490 I HN 0.816 nan 8.210 nan 0.000 0.438 491 G N 0.229 108.958 108.800 -0.118 0.000 2.368 491 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 491 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 491 G C -1.689 173.187 174.900 -0.039 0.000 1.467 491 G CA -0.580 44.463 45.100 -0.095 0.000 0.804 491 G HN -0.095 nan 8.290 nan 0.000 0.535 492 I N 0.229 120.795 120.570 -0.007 0.000 2.582 492 I HA 0.436 4.605 4.170 -0.000 0.000 0.292 492 I C -0.397 175.755 176.117 0.058 0.000 1.066 492 I CA -0.801 60.525 61.300 0.042 0.000 1.053 492 I CB 2.518 40.536 38.000 0.029 0.000 1.241 492 I HN 0.281 nan 8.210 nan 0.000 0.421 493 I N 5.218 125.855 120.570 0.111 0.000 2.317 493 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 493 I C 0.404 176.547 176.117 0.044 0.000 1.119 493 I CA -0.211 61.126 61.300 0.061 0.000 1.228 493 I CB 0.346 38.373 38.000 0.046 0.000 1.476 493 I HN 0.579 nan 8.210 nan 0.000 0.514 494 E N 5.853 126.070 120.200 0.029 0.000 2.265 494 E HA 0.080 4.430 4.350 -0.000 0.000 0.272 494 E C -0.318 176.275 176.600 -0.012 0.000 1.067 494 E CA 0.665 57.080 56.400 0.025 0.000 0.900 494 E CB 0.927 30.639 29.700 0.019 0.000 1.017 494 E HN 0.540 nan 8.360 nan 0.000 0.431 495 E N 3.422 123.608 120.200 -0.023 0.000 2.574 495 E HA 0.175 4.525 4.350 -0.000 0.000 0.234 495 E C -1.277 175.284 176.600 -0.064 0.000 1.660 495 E CA -0.189 56.177 56.400 -0.057 0.000 1.840 495 E CB 0.039 29.678 29.700 -0.101 0.000 1.890 495 E HN 0.399 nan 8.360 nan 0.000 1.073 496 E N 0.146 120.276 120.200 -0.116 0.000 3.538 496 E HA 0.365 4.715 4.350 -0.000 0.000 0.363 496 E C -2.860 173.645 176.600 -0.157 0.000 1.052 496 E CA -0.608 55.731 56.400 -0.102 0.000 0.848 496 E CB 0.815 30.477 29.700 -0.063 0.000 1.255 496 E HN 0.012 nan 8.360 nan 0.000 0.483 497 P HA 0.290 nan 4.420 nan 0.000 0.282 497 P C -0.851 176.415 177.300 -0.056 0.000 1.249 497 P CA -0.468 62.610 63.100 -0.037 0.000 0.806 497 P CB 1.042 32.796 31.700 0.090 0.000 0.984 498 T N 2.009 116.594 114.554 0.052 0.000 2.946 498 T HA 0.072 4.421 4.350 -0.000 0.000 0.311 498 T C -0.636 174.366 174.700 0.502 0.000 1.063 498 T CA 0.606 62.807 62.100 0.168 0.000 1.139 498 T CB -0.019 68.960 68.868 0.185 0.000 0.994 498 T HN 0.232 nan 8.240 nan 0.000 0.547 499 W N 1.940 123.337 121.300 0.162 0.000 2.915 499 W HA 0.606 5.266 4.660 -0.000 0.000 0.337 499 W C -0.821 175.791 176.519 0.155 0.000 1.102 499 W CA -1.389 56.067 57.345 0.184 0.000 1.224 499 W CB 0.778 30.307 29.460 0.114 0.000 1.416 499 W HN 0.401 nan 8.180 nan 0.000 0.503 500 I N 4.457 125.221 120.570 0.322 0.000 2.389 500 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 500 I C -0.473 175.688 176.117 0.072 0.000 0.999 500 I CA -0.868 60.508 61.300 0.127 0.000 1.129 500 I CB 1.114 39.100 38.000 -0.024 0.000 1.288 500 I HN 0.056 nan 8.210 nan 0.000 0.444 501 I N 7.358 127.949 120.570 0.034 0.000 2.307 501 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 501 I C -0.025 176.061 176.117 -0.052 0.000 1.021 501 I CA -0.034 61.253 61.300 -0.021 0.000 1.224 501 I CB 0.623 38.587 38.000 -0.060 0.000 1.376 501 I HN 0.373 nan 8.210 nan 0.000 0.470 502 M N 3.994 123.564 119.600 -0.049 0.000 2.705 502 M HA 0.433 4.912 4.480 -0.000 0.000 0.311 502 M C -0.005 176.228 176.300 -0.111 0.000 1.214 502 M CA -0.762 54.506 55.300 -0.053 0.000 0.920 502 M CB 1.453 34.041 32.600 -0.019 0.000 1.687 502 M HN 0.498 nan 8.290 nan 0.000 0.481 503 E N 1.068 121.172 120.200 -0.160 0.000 2.383 503 E HA 0.303 4.653 4.350 -0.000 0.000 0.264 503 E C -1.421 174.833 176.600 -0.576 0.000 1.050 503 E CA -0.478 55.733 56.400 -0.315 0.000 0.896 503 E CB 1.006 30.516 29.700 -0.318 0.000 0.982 503 E HN 0.480 nan 8.360 nan 0.000 0.424 504 L N 4.568 125.498 121.223 -0.488 0.000 2.357 504 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 504 L C -1.499 174.990 176.870 -0.635 0.000 1.080 504 L CA -0.198 54.384 54.840 -0.430 0.000 0.803 504 L CB 0.729 42.681 42.059 -0.178 0.000 1.174 504 L HN 0.543 nan 8.230 nan 0.000 0.443 505 Y N 5.057 125.377 120.300 0.032 0.000 2.646 505 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 505 Y C -1.677 174.264 175.900 0.068 0.000 1.004 505 Y CA -1.606 56.530 58.100 0.059 0.000 1.301 505 Y CB 0.729 39.214 38.460 0.043 0.000 1.093 505 Y HN 0.599 nan 8.280 nan 0.000 0.530 506 P HA -0.259 nan 4.420 nan 0.000 0.217 506 P C 0.936 178.255 177.300 0.032 0.000 1.151 506 P CA 1.726 64.836 63.100 0.018 0.000 0.849 506 P CB 0.078 31.726 31.700 -0.086 0.000 0.787 507 Y N -0.614 119.738 120.300 0.087 0.000 2.403 507 Y HA 0.021 4.570 4.550 -0.000 0.000 0.291 507 Y C 1.977 177.933 175.900 0.094 0.000 1.143 507 Y CA 1.123 59.274 58.100 0.086 0.000 1.257 507 Y CB -0.860 37.595 38.460 -0.008 0.000 0.984 507 Y HN 0.064 nan 8.280 nan 0.000 0.550 508 G N 0.415 109.345 108.800 0.218 0.000 2.642 508 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.231 508 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.231 508 G C -0.575 174.395 174.900 0.118 0.000 1.338 508 G CA -0.417 44.781 45.100 0.164 0.000 0.883 508 G HN 0.285 nan 8.290 nan 0.000 0.570 509 E N -0.271 119.995 120.200 0.110 0.000 2.415 509 E HA 0.262 4.612 4.350 -0.000 0.000 0.262 509 E C 1.435 178.048 176.600 0.021 0.000 1.038 509 E CA -0.192 56.225 56.400 0.029 0.000 0.921 509 E CB 0.941 30.625 29.700 -0.027 0.000 0.950 509 E HN 0.550 nan 8.360 nan 0.000 0.438 510 L N 3.786 124.977 121.223 -0.054 0.000 2.093 510 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 510 L C 1.896 178.789 176.870 0.039 0.000 1.085 510 L CA 2.246 57.059 54.840 -0.044 0.000 0.755 510 L CB -0.923 41.054 42.059 -0.135 0.000 0.904 510 L HN 0.729 nan 8.230 nan 0.000 0.435 511 G N -1.243 107.522 108.800 -0.058 0.000 2.476 511 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 511 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 511 G C 1.384 176.285 174.900 0.003 0.000 1.164 511 G CA 1.318 46.373 45.100 -0.077 0.000 0.768 511 G HN 0.647 nan 8.290 nan 0.000 0.560 512 H N -2.249 116.903 119.070 0.138 0.000 2.436 512 H HA 0.035 4.590 4.556 -0.000 0.000 0.294 512 H C 2.164 177.601 175.328 0.182 0.000 1.048 512 H CA 0.905 57.034 56.048 0.135 0.000 1.353 512 H CB -0.079 29.749 29.762 0.110 0.000 1.414 512 H HN 0.419 nan 8.280 nan 0.000 0.536 513 Y N 1.183 121.584 120.300 0.168 0.000 2.352 513 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 513 Y C 2.036 178.029 175.900 0.155 0.000 1.136 513 Y CA 0.784 58.972 58.100 0.146 0.000 1.227 513 Y CB -0.109 38.411 38.460 0.101 0.000 0.991 513 Y HN 0.128 nan 8.280 nan 0.000 0.545 514 L N -0.172 121.247 121.223 0.327 0.000 2.005 514 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 514 L C 2.254 179.271 176.870 0.246 0.000 1.072 514 L CA 1.924 56.952 54.840 0.315 0.000 0.744 514 L CB -0.510 41.709 42.059 0.266 0.000 0.895 514 L HN 0.249 nan 8.230 nan 0.000 0.433 515 E N -0.258 120.057 120.200 0.192 0.000 2.118 515 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 515 E C 1.661 178.277 176.600 0.027 0.000 0.992 515 E CA 0.920 57.393 56.400 0.120 0.000 0.804 515 E CB 0.079 29.867 29.700 0.147 0.000 0.741 515 E HN 0.317 nan 8.360 nan 0.000 0.458 516 R N 0.442 120.951 120.500 0.015 0.000 2.449 516 R HA 0.155 4.495 4.340 -0.000 0.000 0.262 516 R C 0.136 176.359 176.300 -0.129 0.000 1.006 516 R CA 0.090 56.161 56.100 -0.049 0.000 1.104 516 R CB 0.289 30.577 30.300 -0.020 0.000 1.206 516 R HN 0.066 nan 8.270 nan 0.000 0.538 517 N N 0.020 118.633 118.700 -0.144 0.000 2.228 517 N HA 0.015 4.755 4.740 -0.000 0.000 0.237 517 N C 0.362 175.775 175.510 -0.163 0.000 1.382 517 N CA -0.027 52.916 53.050 -0.179 0.000 0.787 517 N CB 0.669 38.958 38.487 -0.330 0.000 1.320 517 N HN 0.087 nan 8.380 nan 0.000 0.507 518 K N 0.905 121.132 120.400 -0.289 0.000 2.015 518 K HA -0.122 4.198 4.320 -0.000 0.000 0.216 518 K C 1.094 177.381 176.600 -0.522 0.000 1.052 518 K CA 1.294 57.130 56.287 -0.752 0.000 0.937 518 K CB -0.122 31.907 32.500 -0.785 0.000 0.719 518 K HN 0.144 nan 8.250 nan 0.000 0.446 519 N N 0.967 119.483 118.700 -0.308 0.000 2.223 519 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 519 N C 1.968 177.417 175.510 -0.101 0.000 1.016 519 N CA 1.571 54.510 53.050 -0.185 0.000 0.863 519 N CB -0.283 38.121 38.487 -0.139 0.000 0.983 519 N HN 0.300 nan 8.380 nan 0.000 0.429 520 S N 0.451 116.102 115.700 -0.082 0.000 2.414 520 S HA 0.049 4.518 4.470 -0.000 0.000 0.227 520 S C 0.822 175.434 174.600 0.021 0.000 1.022 520 S CA -0.147 58.036 58.200 -0.028 0.000 0.958 520 S CB -0.149 63.032 63.200 -0.032 0.000 0.797 520 S HN 0.132 nan 8.310 nan 0.000 0.493 521 L N 2.289 123.552 121.223 0.065 0.000 2.360 521 L HA 0.349 4.689 4.340 -0.000 0.000 0.276 521 L C -0.035 176.923 176.870 0.147 0.000 1.121 521 L CA -0.243 54.686 54.840 0.149 0.000 0.845 521 L CB 0.709 42.941 42.059 0.288 0.000 1.143 521 L HN 0.078 nan 8.230 nan 0.000 0.452 522 K N 2.121 122.569 120.400 0.080 0.000 2.234 522 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 522 K C 0.977 177.594 176.600 0.027 0.000 1.038 522 K CA -0.436 55.884 56.287 0.056 0.000 0.888 522 K CB 1.664 34.182 32.500 0.030 0.000 1.091 522 K HN 0.330 nan 8.250 nan 0.000 0.467 523 V N 3.681 123.616 119.914 0.034 0.000 2.467 523 V HA -0.317 3.803 4.120 -0.000 0.000 0.266 523 V C 1.861 177.943 176.094 -0.020 0.000 1.124 523 V CA 2.056 64.348 62.300 -0.012 0.000 1.121 523 V CB -0.688 31.132 31.823 -0.004 0.000 0.695 523 V HN 0.713 nan 8.190 nan 0.000 0.466 524 L N -0.672 120.556 121.223 0.009 0.000 2.275 524 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 524 L C 2.162 179.041 176.870 0.014 0.000 1.119 524 L CA 2.305 57.183 54.840 0.064 0.000 0.790 524 L CB -0.459 41.639 42.059 0.064 0.000 0.919 524 L HN 0.300 nan 8.230 nan 0.000 0.443 525 T N -0.466 114.019 114.554 -0.114 0.000 2.901 525 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 525 T C 1.798 176.139 174.700 -0.599 0.000 1.035 525 T CA 1.204 63.091 62.100 -0.355 0.000 1.142 525 T CB -0.174 68.523 68.868 -0.285 0.000 0.869 525 T HN 0.280 nan 8.240 nan 0.000 0.442 526 L N 1.142 122.161 121.223 -0.339 0.000 2.263 526 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 526 L C 2.367 179.133 176.870 -0.174 0.000 1.111 526 L CA 0.806 55.505 54.840 -0.235 0.000 0.773 526 L CB -0.724 41.210 42.059 -0.207 0.000 0.906 526 L HN 0.171 nan 8.230 nan 0.000 0.439 527 V N -0.656 119.159 119.914 -0.165 0.000 2.500 527 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 527 V C 2.203 178.169 176.094 -0.213 0.000 1.039 527 V CA 0.869 63.106 62.300 -0.103 0.000 1.053 527 V CB 0.021 31.852 31.823 0.012 0.000 0.695 527 V HN 0.274 nan 8.190 nan 0.000 0.463 528 L N -0.231 120.764 121.223 -0.379 0.000 2.013 528 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 528 L C 2.405 179.121 176.870 -0.258 0.000 1.073 528 L CA 2.333 56.833 54.840 -0.567 0.000 0.753 528 L CB -0.811 40.922 42.059 -0.542 0.000 0.890 528 L HN 0.317 nan 8.230 nan 0.000 0.432 529 Y N 0.123 120.318 120.300 -0.176 0.000 2.070 529 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 529 Y C 2.915 178.749 175.900 -0.109 0.000 1.148 529 Y CA 1.211 59.230 58.100 -0.134 0.000 1.125 529 Y CB -1.507 36.898 38.460 -0.093 0.000 0.975 529 Y HN 0.244 nan 8.280 nan 0.000 0.492 530 S N 0.199 115.949 115.700 0.084 0.000 2.365 530 S HA -0.210 4.259 4.470 -0.000 0.000 0.225 530 S C 2.107 176.787 174.600 0.133 0.000 1.039 530 S CA 1.518 59.770 58.200 0.087 0.000 1.033 530 S CB -0.853 62.357 63.200 0.016 0.000 0.887 530 S HN 0.382 nan 8.310 nan 0.000 0.447 531 L N 2.189 123.408 121.223 -0.008 0.000 2.042 531 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 531 L C 2.142 178.939 176.870 -0.121 0.000 1.076 531 L CA 1.812 56.617 54.840 -0.058 0.000 0.749 531 L CB -1.112 40.835 42.059 -0.187 0.000 0.893 531 L HN 0.373 nan 8.230 nan 0.000 0.432 532 Q N -0.977 118.687 119.800 -0.226 0.000 2.123 532 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 532 Q C 2.106 177.970 176.000 -0.227 0.000 0.966 532 Q CA 1.207 56.731 55.803 -0.465 0.000 0.845 532 Q CB -0.291 27.898 28.738 -0.915 0.000 0.907 532 Q HN 0.406 nan 8.270 nan 0.000 0.439 533 I N 1.153 121.691 120.570 -0.054 0.000 2.226 533 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 533 I C 2.468 178.534 176.117 -0.086 0.000 1.100 533 I CA 0.466 61.775 61.300 0.015 0.000 1.374 533 I CB -1.410 36.696 38.000 0.175 0.000 1.057 533 I HN 0.395 nan 8.210 nan 0.000 0.413 534 C N 1.538 120.805 119.300 -0.056 0.000 2.413 534 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 534 C C 2.868 177.670 174.990 -0.314 0.000 1.236 534 C CA 1.123 59.914 59.018 -0.378 0.000 1.735 534 C CB -0.930 26.721 27.740 -0.148 0.000 2.031 534 C HN 0.466 nan 8.230 nan 0.000 0.474 535 K N 0.834 121.135 120.400 -0.166 0.000 2.147 535 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 535 K C 2.159 178.621 176.600 -0.230 0.000 1.049 535 K CA 1.465 57.696 56.287 -0.093 0.000 0.936 535 K CB -0.344 32.181 32.500 0.041 0.000 0.722 535 K HN 0.554 nan 8.250 nan 0.000 0.446 536 A N 1.861 124.484 122.820 -0.329 0.000 1.877 536 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 536 A C 2.218 179.561 177.584 -0.402 0.000 1.186 536 A CA 1.380 53.111 52.037 -0.511 0.000 0.620 536 A CB -0.352 18.488 19.000 -0.267 0.000 0.822 536 A HN 0.109 nan 8.150 nan 0.000 0.443 537 M N -0.273 119.013 119.600 -0.525 0.000 2.086 537 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 537 M C 2.551 178.438 176.300 -0.688 0.000 1.067 537 M CA 1.688 56.492 55.300 -0.826 0.000 1.116 537 M CB -1.624 29.957 32.600 -1.697 0.000 1.348 537 M HN 0.481 nan 8.290 nan 0.000 0.407 538 A N -0.329 122.205 122.820 -0.478 0.000 1.883 538 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 538 A C 2.163 179.707 177.584 -0.067 0.000 1.186 538 A CA 1.809 53.764 52.037 -0.137 0.000 0.624 538 A CB -1.260 17.727 19.000 -0.021 0.000 0.822 538 A HN 0.530 nan 8.150 nan 0.000 0.444 539 Y N 0.554 120.730 120.300 -0.208 0.000 2.070 539 Y HA -0.206 4.343 4.550 -0.000 0.000 0.280 539 Y C 2.010 177.834 175.900 -0.127 0.000 1.148 539 Y CA 1.887 59.904 58.100 -0.139 0.000 1.125 539 Y CB -0.590 37.732 38.460 -0.231 0.000 0.975 539 Y HN 0.210 nan 8.280 nan 0.000 0.492 540 L N 0.497 121.531 121.223 -0.316 0.000 2.043 540 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 540 L C 2.671 179.393 176.870 -0.247 0.000 1.075 540 L CA 2.116 56.756 54.840 -0.332 0.000 0.752 540 L CB -0.769 41.176 42.059 -0.190 0.000 0.891 540 L HN 0.433 nan 8.230 nan 0.000 0.432 541 E N 0.210 120.308 120.200 -0.169 0.000 2.077 541 E HA -0.268 4.081 4.350 -0.000 0.000 0.193 541 E C 2.265 178.820 176.600 -0.075 0.000 0.989 541 E CA 1.708 58.076 56.400 -0.052 0.000 0.800 541 E CB -0.018 29.728 29.700 0.078 0.000 0.746 541 E HN 0.479 nan 8.360 nan 0.000 0.452 542 S N 1.605 117.237 115.700 -0.112 0.000 2.370 542 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 542 S C 2.117 176.631 174.600 -0.143 0.000 1.033 542 S CA 1.316 59.457 58.200 -0.099 0.000 1.011 542 S CB -0.851 62.308 63.200 -0.069 0.000 0.852 542 S HN 0.543 nan 8.310 nan 0.000 0.457 543 I N -0.843 119.573 120.570 -0.256 0.000 3.752 543 I HA 0.347 4.517 4.170 -0.000 0.000 0.313 543 I C -0.349 175.680 176.117 -0.146 0.000 1.304 543 I CA 0.125 61.292 61.300 -0.220 0.000 1.171 543 I CB -1.624 36.178 38.000 -0.331 0.000 1.038 543 I HN 0.257 nan 8.210 nan 0.000 0.427 544 N N -0.731 117.904 118.700 -0.108 0.000 2.776 544 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 544 N C -0.275 175.191 175.510 -0.074 0.000 1.111 544 N CA 0.682 53.691 53.050 -0.069 0.000 0.711 544 N CB -1.900 36.554 38.487 -0.054 0.000 1.065 544 N HN 0.514 nan 8.380 nan 0.000 0.556 545 C N 0.092 119.333 119.300 -0.097 0.000 2.470 545 C HA 0.847 5.307 4.460 -0.000 0.000 0.341 545 C C 0.657 175.610 174.990 -0.061 0.000 1.190 545 C CA -0.649 58.314 59.018 -0.092 0.000 1.904 545 C CB 1.292 28.960 27.740 -0.119 0.000 2.354 545 C HN 0.257 nan 8.230 nan 0.000 0.509 546 V N 0.306 120.183 119.914 -0.062 0.000 3.001 546 V HA 0.631 4.750 4.120 -0.000 0.000 0.314 546 V C -0.925 175.133 176.094 -0.060 0.000 1.099 546 V CA -0.372 61.915 62.300 -0.022 0.000 0.989 546 V CB 1.834 33.660 31.823 0.005 0.000 1.040 546 V HN 0.926 nan 8.190 nan 0.000 0.434 547 H N 2.019 121.047 119.070 -0.070 0.000 2.589 547 H HA 0.565 5.120 4.556 -0.000 0.000 0.335 547 H C 0.091 175.363 175.328 -0.093 0.000 1.019 547 H CA -0.452 55.537 56.048 -0.098 0.000 1.213 547 H CB 2.161 31.882 29.762 -0.069 0.000 1.472 547 H HN 0.783 nan 8.280 nan 0.000 0.508 548 R N 2.034 122.378 120.500 -0.259 0.000 2.317 548 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 548 R C -0.351 175.904 176.300 -0.074 0.000 0.914 548 R CA 0.248 56.206 56.100 -0.237 0.000 1.060 548 R CB 0.511 30.460 30.300 -0.586 0.000 1.015 548 R HN 0.356 nan 8.270 nan 0.000 0.498 549 D N 0.064 120.577 120.400 0.189 0.000 2.849 549 D HA 0.152 4.792 4.640 -0.000 0.000 0.314 549 D C -1.065 175.349 176.300 0.189 0.000 1.210 549 D CA -0.317 53.788 54.000 0.175 0.000 0.756 549 D CB 0.292 41.159 40.800 0.112 0.000 1.222 549 D HN -0.028 nan 8.370 nan 0.000 0.521 550 I N 1.533 122.175 120.570 0.119 0.000 2.260 550 I HA 0.553 4.723 4.170 -0.000 0.000 0.297 550 I C 0.312 176.480 176.117 0.085 0.000 1.143 550 I CA -0.094 61.219 61.300 0.022 0.000 1.271 550 I CB 0.717 38.796 38.000 0.132 0.000 1.461 550 I HN 0.189 nan 8.210 nan 0.000 0.530 551 A N 4.277 127.108 122.820 0.019 0.000 2.572 551 A HA 0.532 4.852 4.320 -0.000 0.000 0.295 551 A C 0.414 178.025 177.584 0.045 0.000 1.072 551 A CA -0.496 51.571 52.037 0.049 0.000 0.691 551 A CB 1.494 20.358 19.000 -0.227 0.000 1.291 551 A HN 0.213 nan 8.150 nan 0.000 0.404 552 V N 1.333 121.312 119.914 0.109 0.000 2.515 552 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 552 V C 2.493 178.570 176.094 -0.028 0.000 1.058 552 V CA 2.721 65.049 62.300 0.046 0.000 1.064 552 V CB -0.807 31.069 31.823 0.088 0.000 0.675 552 V HN 0.955 nan 8.190 nan 0.000 0.461 553 R N 0.343 120.819 120.500 -0.040 0.000 2.316 553 R HA -0.016 4.324 4.340 -0.000 0.000 0.202 553 R C 1.594 177.856 176.300 -0.062 0.000 1.029 553 R CA 1.463 57.505 56.100 -0.098 0.000 1.018 553 R CB -0.636 29.605 30.300 -0.098 0.000 0.888 553 R HN 0.531 nan 8.270 nan 0.000 0.471 554 N N 0.390 119.068 118.700 -0.036 0.000 2.234 554 N HA 0.196 4.936 4.740 -0.000 0.000 0.227 554 N C -0.825 174.684 175.510 -0.002 0.000 1.151 554 N CA -0.185 52.866 53.050 0.002 0.000 0.865 554 N CB 0.498 39.023 38.487 0.063 0.000 1.066 554 N HN 0.105 nan 8.380 nan 0.000 0.515 555 I N 1.484 122.030 120.570 -0.039 0.000 2.509 555 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 555 I C -0.812 175.250 176.117 -0.093 0.000 1.020 555 I CA -0.745 60.511 61.300 -0.073 0.000 1.088 555 I CB 2.116 40.059 38.000 -0.096 0.000 1.267 555 I HN -0.114 nan 8.210 nan 0.000 0.430 556 L N 6.091 127.242 121.223 -0.119 0.000 2.334 556 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 556 L C -0.481 176.225 176.870 -0.274 0.000 1.036 556 L CA -0.771 53.990 54.840 -0.132 0.000 0.807 556 L CB 1.666 43.694 42.059 -0.052 0.000 1.231 556 L HN 0.211 nan 8.230 nan 0.000 0.438 557 V N 2.598 122.359 119.914 -0.254 0.000 2.334 557 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 557 V C 0.930 176.855 176.094 -0.281 0.000 1.040 557 V CA 0.062 62.110 62.300 -0.421 0.000 0.866 557 V CB 0.609 32.061 31.823 -0.620 0.000 1.019 557 V HN 0.999 nan 8.190 nan 0.000 0.468 558 A N 4.351 126.955 122.820 -0.360 0.000 1.898 558 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 558 A C 1.277 178.810 177.584 -0.085 0.000 1.183 558 A CA 1.318 53.245 52.037 -0.183 0.000 0.622 558 A CB 0.056 18.876 19.000 -0.300 0.000 0.824 558 A HN 0.975 nan 8.150 nan 0.000 0.444 559 S N -3.507 111.995 115.700 -0.330 0.000 2.757 559 S HA 0.517 4.986 4.470 -0.000 0.000 0.285 559 S C -2.829 171.455 174.600 -0.527 0.000 1.196 559 S CA -0.396 57.552 58.200 -0.421 0.000 0.856 559 S CB 0.650 63.785 63.200 -0.109 0.000 1.212 559 S HN -0.125 nan 8.310 nan 0.000 0.516 560 P HA 0.263 nan 4.420 nan 0.000 0.227 560 P C 0.008 177.362 177.300 0.090 0.000 1.161 560 P CA 0.902 63.945 63.100 -0.094 0.000 0.788 560 P CB 0.007 31.734 31.700 0.045 0.000 0.822 561 E N -1.773 118.457 120.200 0.050 0.000 2.496 561 E HA 0.222 4.572 4.350 -0.000 0.000 0.202 561 E C -0.682 175.987 176.600 0.115 0.000 1.021 561 E CA -0.060 56.401 56.400 0.102 0.000 1.015 561 E CB -0.202 29.533 29.700 0.058 0.000 1.102 561 E HN -0.025 nan 8.360 nan 0.000 0.452 562 C N 0.622 119.966 119.300 0.072 0.000 3.050 562 C HA 0.469 4.929 4.460 -0.000 0.000 0.416 562 C C -1.064 173.823 174.990 -0.172 0.000 0.994 562 C CA -0.822 58.205 59.018 0.014 0.000 1.222 562 C CB -0.159 27.562 27.740 -0.032 0.000 1.612 562 C HN 0.245 nan 8.230 nan 0.000 0.550 563 V N 3.886 123.715 119.914 -0.141 0.000 2.881 563 V HA 0.797 4.917 4.120 -0.000 0.000 0.316 563 V C -0.994 175.019 176.094 -0.134 0.000 1.070 563 V CA -0.522 61.607 62.300 -0.285 0.000 0.976 563 V CB 2.053 33.614 31.823 -0.437 0.000 1.038 563 V HN 0.797 nan 8.190 nan 0.000 0.446 564 K N 3.058 123.317 120.400 -0.235 0.000 2.471 564 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 564 K C -1.269 175.253 176.600 -0.130 0.000 0.938 564 K CA -0.698 55.473 56.287 -0.192 0.000 0.796 564 K CB 2.522 34.781 32.500 -0.402 0.000 1.161 564 K HN 0.767 nan 8.250 nan 0.000 0.425 565 L N 2.331 123.514 121.223 -0.068 0.000 2.439 565 L HA 0.223 4.562 4.340 -0.000 0.000 0.269 565 L C 1.362 178.223 176.870 -0.016 0.000 1.179 565 L CA 1.015 55.804 54.840 -0.085 0.000 0.828 565 L CB 0.506 42.480 42.059 -0.142 0.000 1.106 565 L HN 0.922 nan 8.230 nan 0.000 0.467 566 G N 3.139 111.945 108.800 0.010 0.000 3.754 566 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.594 566 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.594 566 G C -0.025 175.007 174.900 0.221 0.000 0.877 566 G CA 1.240 46.446 45.100 0.176 0.000 0.725 566 G HN 1.854 nan 8.290 nan 0.000 1.358 567 D N -4.625 115.956 120.400 0.302 0.000 2.780 567 D HA 0.177 4.817 4.640 -0.000 0.000 0.140 567 D C -0.619 175.806 176.300 0.208 0.000 1.008 567 D CA 0.786 54.880 54.000 0.157 0.000 0.893 567 D CB -1.544 39.327 40.800 0.119 0.000 0.744 567 D HN 1.701 nan 8.370 nan 0.000 0.414 568 F N 2.021 121.922 119.950 -0.082 0.000 2.774 568 F HA 0.448 4.975 4.527 -0.000 0.000 0.264 568 F C 0.720 176.352 175.800 -0.280 0.000 0.832 568 F CA 0.482 58.404 58.000 -0.131 0.000 1.175 568 F CB -0.056 38.908 39.000 -0.060 0.000 1.409 568 F HN 1.053 nan 8.300 nan 0.000 0.798 569 G N 4.063 112.161 108.800 -1.169 0.000 2.238 569 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 569 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 569 G C -0.041 174.311 174.900 -0.914 0.000 0.996 569 G CA -0.265 44.229 45.100 -1.010 0.000 0.632 569 G HN 0.864 nan 8.290 nan 0.000 0.503 570 L N 1.784 122.488 121.223 -0.865 0.000 2.559 570 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 570 L C 0.822 177.470 176.870 -0.371 0.000 1.205 570 L CA 1.161 55.669 54.840 -0.552 0.000 0.907 570 L CB 1.117 43.001 42.059 -0.293 0.000 1.153 570 L HN 0.423 nan 8.230 nan 0.000 0.490 571 S N 4.120 119.650 115.700 -0.283 0.000 2.727 571 S HA 0.618 5.088 4.470 -0.000 0.000 0.278 571 S C -0.544 173.968 174.600 -0.147 0.000 1.186 571 S CA -0.391 57.678 58.200 -0.217 0.000 0.836 571 S CB 1.284 64.325 63.200 -0.265 0.000 1.186 571 S HN 0.815 nan 8.310 nan 0.000 0.499 586 R N 0.311 120.890 120.500 0.131 0.000 2.296 586 R HA 0.631 4.971 4.340 -0.000 0.000 0.323 586 R C -1.068 175.282 176.300 0.083 0.000 1.067 586 R CA -0.171 55.995 56.100 0.111 0.000 0.946 586 R CB -0.126 30.259 30.300 0.143 0.000 0.991 586 R HN 0.395 nan 8.270 nan 0.000 0.448 587 L N 6.499 127.773 121.223 0.085 0.000 2.376 587 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 587 L C -1.785 175.161 176.870 0.126 0.000 0.987 587 L CA -2.092 52.804 54.840 0.093 0.000 0.828 587 L CB 2.329 44.452 42.059 0.107 0.000 1.249 587 L HN 0.511 nan 8.230 nan 0.000 0.409 588 P HA -0.036 nan 4.420 nan 0.000 0.238 588 P C 1.141 178.677 177.300 0.393 0.000 1.649 588 P CA 0.006 63.248 63.100 0.238 0.000 0.960 588 P CB -0.169 31.521 31.700 -0.016 0.000 1.911 589 I N 0.335 121.060 120.570 0.259 0.000 2.236 589 I HA -0.245 3.925 4.170 -0.000 0.000 0.249 589 I C 1.888 178.101 176.117 0.160 0.000 1.102 589 I CA 1.671 63.058 61.300 0.145 0.000 1.365 589 I CB -1.074 36.962 38.000 0.060 0.000 1.051 589 I HN 0.153 nan 8.210 nan 0.000 0.420 590 K N -0.662 119.890 120.400 0.254 0.000 2.442 590 K HA -0.103 4.216 4.320 -0.000 0.000 0.198 590 K C 1.643 178.275 176.600 0.053 0.000 1.042 590 K CA 0.754 57.069 56.287 0.047 0.000 0.958 590 K CB -0.033 32.363 32.500 -0.173 0.000 0.766 590 K HN 0.424 nan 8.250 nan 0.000 0.474 591 W N -0.508 120.867 121.300 0.126 0.000 2.870 591 W HA 0.290 4.950 4.660 -0.000 0.000 0.358 591 W C -0.238 176.439 176.519 0.264 0.000 1.043 591 W CA -0.495 56.968 57.345 0.197 0.000 1.692 591 W CB 0.352 29.920 29.460 0.180 0.000 1.100 591 W HN -0.035 nan 8.180 nan 0.000 0.557 592 M N 0.911 120.708 119.600 0.328 0.000 2.363 592 M HA 0.161 4.641 4.480 -0.000 0.000 0.343 592 M C 0.945 176.982 176.300 -0.439 0.000 1.165 592 M CA -0.130 55.192 55.300 0.037 0.000 1.046 592 M CB 1.651 34.235 32.600 -0.027 0.000 1.648 592 M HN -0.265 nan 8.290 nan 0.000 0.452 593 S N 2.053 117.233 115.700 -0.867 0.000 2.576 593 S HA 0.152 4.622 4.470 -0.000 0.000 0.272 593 S C -2.145 171.803 174.600 -1.086 0.000 1.352 593 S CA -0.996 56.233 58.200 -1.617 0.000 1.021 593 S CB -0.105 62.448 63.200 -1.079 0.000 0.887 593 S HN 0.465 nan 8.310 nan 0.000 0.542 594 P HA -0.131 nan 4.420 nan 0.000 0.215 594 P C 1.119 177.978 177.300 -0.735 0.000 1.157 594 P CA 1.492 64.104 63.100 -0.814 0.000 0.868 594 P CB -0.134 30.969 31.700 -0.995 0.000 0.788 595 E N -0.570 119.175 120.200 -0.758 0.000 2.118 595 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 595 E C 2.064 178.276 176.600 -0.647 0.000 0.992 595 E CA 1.355 57.328 56.400 -0.713 0.000 0.804 595 E CB -1.254 28.191 29.700 -0.426 0.000 0.741 595 E HN 0.100 nan 8.360 nan 0.000 0.458 596 S N -0.073 115.237 115.700 -0.650 0.000 2.419 596 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 596 S C 1.789 176.010 174.600 -0.632 0.000 1.016 596 S CA 0.777 58.510 58.200 -0.779 0.000 0.974 596 S CB -0.150 62.559 63.200 -0.817 0.000 0.786 596 S HN 0.197 nan 8.310 nan 0.000 0.492 597 I N 1.178 121.440 120.570 -0.514 0.000 2.364 597 I HA -0.079 4.091 4.170 -0.000 0.000 0.241 597 I C 1.936 177.857 176.117 -0.327 0.000 1.082 597 I CA 0.833 61.918 61.300 -0.358 0.000 1.401 597 I CB -0.349 37.465 38.000 -0.309 0.000 1.126 597 I HN 0.246 nan 8.210 nan 0.000 0.429 598 N N 0.881 119.289 118.700 -0.486 0.000 2.039 598 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 598 N C 0.851 176.255 175.510 -0.176 0.000 1.044 598 N CA 1.408 54.185 53.050 -0.455 0.000 0.847 598 N CB -0.182 37.754 38.487 -0.918 0.000 1.030 598 N HN 0.229 nan 8.380 nan 0.000 0.422 599 F N 0.142 120.015 119.950 -0.128 0.000 2.750 599 F HA 0.429 4.956 4.527 -0.000 0.000 0.297 599 F C 0.621 176.350 175.800 -0.118 0.000 1.138 599 F CA -0.806 57.132 58.000 -0.103 0.000 1.346 599 F CB 0.132 39.078 39.000 -0.090 0.000 0.965 599 F HN -0.140 nan 8.300 nan 0.000 0.514 600 R N 1.759 122.218 120.500 -0.069 0.000 3.758 600 R HA -0.235 4.104 4.340 -0.000 0.000 0.266 600 R C -0.006 176.226 176.300 -0.114 0.000 1.158 600 R CA 0.312 56.344 56.100 -0.113 0.000 0.764 600 R CB -0.890 29.441 30.300 0.051 0.000 1.116 600 R HN 0.363 nan 8.270 nan 0.000 0.506 601 R N 0.332 120.745 120.500 -0.146 0.000 2.343 601 R HA 0.031 4.371 4.340 -0.000 0.000 0.326 601 R C -0.627 175.537 176.300 -0.228 0.000 1.055 601 R CA 0.319 56.375 56.100 -0.074 0.000 0.961 601 R CB 0.231 30.532 30.300 0.001 0.000 0.978 601 R HN 0.047 nan 8.270 nan 0.000 0.443 602 F N 2.325 122.265 119.950 -0.016 0.000 2.319 602 F HA 0.132 4.659 4.527 -0.000 0.000 0.356 602 F C 0.839 176.638 175.800 -0.001 0.000 1.100 602 F CA -0.461 57.528 58.000 -0.018 0.000 1.220 602 F CB 1.028 40.013 39.000 -0.026 0.000 1.506 602 F HN 0.394 nan 8.300 nan 0.000 0.512 603 T N -3.151 111.479 114.554 0.127 0.000 2.884 603 T HA 0.112 4.461 4.350 -0.000 0.000 0.277 603 T C 1.325 176.101 174.700 0.127 0.000 0.976 603 T CA -0.224 61.937 62.100 0.101 0.000 0.956 603 T CB 1.517 70.415 68.868 0.051 0.000 1.113 603 T HN 0.348 nan 8.240 nan 0.000 0.554 604 T N -0.940 113.680 114.554 0.110 0.000 2.962 604 T HA 0.001 4.351 4.350 -0.000 0.000 0.270 604 T C 1.948 176.707 174.700 0.097 0.000 1.088 604 T CA 1.131 63.323 62.100 0.153 0.000 1.127 604 T CB -0.946 68.010 68.868 0.146 0.000 0.883 604 T HN 0.721 nan 8.240 nan 0.000 0.493 605 A N 0.859 123.704 122.820 0.041 0.000 2.119 605 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 605 A C 2.550 180.169 177.584 0.059 0.000 1.152 605 A CA 1.424 53.462 52.037 0.001 0.000 0.708 605 A CB -0.505 18.491 19.000 -0.007 0.000 0.805 605 A HN 0.707 nan 8.150 nan 0.000 0.460 606 S N -0.701 115.044 115.700 0.076 0.000 2.478 606 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 606 S C 1.146 175.892 174.600 0.244 0.000 1.008 606 S CA 0.844 59.087 58.200 0.071 0.000 0.928 606 S CB -0.187 62.968 63.200 -0.075 0.000 0.781 606 S HN 0.361 nan 8.310 nan 0.000 0.518 607 D N 1.678 122.248 120.400 0.283 0.000 2.224 607 D HA 0.061 4.700 4.640 -0.000 0.000 0.205 607 D C 1.899 178.504 176.300 0.509 0.000 0.965 607 D CA 0.400 54.652 54.000 0.420 0.000 0.852 607 D CB -0.265 40.806 40.800 0.451 0.000 0.947 607 D HN 0.250 nan 8.370 nan 0.000 0.494 608 V N 0.603 120.651 119.914 0.223 0.000 2.427 608 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 608 V C 2.037 178.328 176.094 0.329 0.000 1.051 608 V CA 1.190 63.490 62.300 0.000 0.000 1.048 608 V CB -0.290 31.325 31.823 -0.347 0.000 0.666 608 V HN 0.426 nan 8.190 nan 0.000 0.456 609 W N 0.249 121.655 121.300 0.177 0.000 2.353 609 W HA -0.253 4.407 4.660 -0.000 0.000 0.319 609 W C 2.442 179.204 176.519 0.405 0.000 1.207 609 W CA 2.358 59.883 57.345 0.300 0.000 1.291 609 W CB -0.637 28.949 29.460 0.210 0.000 1.159 609 W HN 0.309 nan 8.180 nan 0.000 0.478 610 M N 0.189 120.274 119.600 0.808 0.000 2.144 610 M HA -0.292 4.188 4.480 -0.000 0.000 0.260 610 M C 2.329 178.964 176.300 0.559 0.000 1.067 610 M CA 2.544 58.246 55.300 0.670 0.000 1.095 610 M CB -0.914 32.015 32.600 0.548 0.000 1.365 610 M HN 0.020 nan 8.290 nan 0.000 0.406 611 F N 0.725 120.911 119.950 0.392 0.000 2.186 611 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 611 F C 2.065 178.016 175.800 0.252 0.000 1.090 611 F CA 1.475 59.666 58.000 0.318 0.000 1.307 611 F CB -0.605 38.640 39.000 0.408 0.000 1.019 611 F HN 0.167 nan 8.300 nan 0.000 0.489 612 A N -0.165 122.705 122.820 0.083 0.000 2.015 612 A HA -0.049 4.270 4.320 -0.000 0.000 0.219 612 A C 2.207 179.866 177.584 0.126 0.000 1.163 612 A CA 1.575 53.504 52.037 -0.179 0.000 0.646 612 A CB -1.264 17.449 19.000 -0.478 0.000 0.806 612 A HN 0.286 nan 8.150 nan 0.000 0.448 613 V N -1.374 118.738 119.914 0.331 0.000 2.667 613 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 613 V C 2.512 178.762 176.094 0.260 0.000 1.065 613 V CA 1.672 64.124 62.300 0.254 0.000 1.083 613 V CB -0.691 31.199 31.823 0.112 0.000 0.692 613 V HN 0.799 nan 8.190 nan 0.000 0.468 614 C N -0.636 118.790 119.300 0.209 0.000 2.464 614 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 614 C C 2.654 177.660 174.990 0.028 0.000 1.375 614 C CA 0.551 59.673 59.018 0.174 0.000 1.761 614 C CB -0.641 27.179 27.740 0.134 0.000 1.944 614 C HN 0.529 nan 8.230 nan 0.000 0.509 615 M N -1.076 118.447 119.600 -0.129 0.000 2.156 615 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 615 M C 2.049 178.371 176.300 0.037 0.000 1.067 615 M CA 1.673 56.877 55.300 -0.160 0.000 1.131 615 M CB -0.632 31.782 32.600 -0.309 0.000 1.368 615 M HN 0.688 nan 8.290 nan 0.000 0.416 616 W N 1.980 123.254 121.300 -0.044 0.000 2.311 616 W HA -0.245 4.415 4.660 -0.001 0.000 0.326 616 W C 2.113 178.622 176.519 -0.017 0.000 1.239 616 W CA 2.059 59.421 57.345 0.028 0.000 1.258 616 W CB -0.493 29.038 29.460 0.118 0.000 1.165 616 W HN 0.216 nan 8.180 nan 0.000 0.466 617 E N -0.172 120.244 120.200 0.360 0.000 2.108 617 E HA -0.316 4.034 4.350 -0.000 0.000 0.203 617 E C 2.027 178.603 176.600 -0.040 0.000 1.022 617 E CA 2.330 58.831 56.400 0.168 0.000 0.823 617 E CB -0.599 29.276 29.700 0.291 0.000 0.744 617 E HN 0.417 nan 8.360 nan 0.000 0.456 618 I N 0.784 121.329 120.570 -0.042 0.000 2.094 618 I HA -0.304 3.866 4.170 -0.000 0.000 0.234 618 I C 2.403 178.330 176.117 -0.316 0.000 1.063 618 I CA 0.997 62.231 61.300 -0.108 0.000 1.328 618 I CB -0.395 37.581 38.000 -0.040 0.000 1.058 618 I HN 0.114 nan 8.210 nan 0.000 0.400 619 L N 0.453 121.492 121.223 -0.307 0.000 2.197 619 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 619 L C 1.594 178.134 176.870 -0.550 0.000 1.095 619 L CA 1.227 55.819 54.840 -0.412 0.000 0.764 619 L CB -0.898 41.008 42.059 -0.255 0.000 0.897 619 L HN 0.328 nan 8.230 nan 0.000 0.436 620 S N -1.189 114.181 115.700 -0.550 0.000 2.552 620 S HA 0.264 4.733 4.470 -0.000 0.000 0.246 620 S C 0.315 174.779 174.600 -0.226 0.000 1.019 620 S CA -0.634 57.264 58.200 -0.503 0.000 1.045 620 S CB -0.525 62.129 63.200 -0.910 0.000 0.784 620 S HN 0.297 nan 8.310 nan 0.000 0.453 621 F N 2.048 121.927 119.950 -0.119 0.000 2.861 621 F HA -0.238 4.289 4.527 -0.000 0.000 0.230 621 F C 1.483 177.270 175.800 -0.022 0.000 1.020 621 F CA 0.731 58.703 58.000 -0.046 0.000 0.852 621 F CB -1.942 37.031 39.000 -0.045 0.000 0.724 621 F HN 0.577 nan 8.300 nan 0.000 0.843 622 G N -0.894 107.953 108.800 0.077 0.000 2.159 622 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 622 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 622 G C 0.469 175.434 174.900 0.109 0.000 0.977 622 G CA -0.051 45.112 45.100 0.106 0.000 0.652 622 G HN 0.370 nan 8.290 nan 0.000 0.531 623 K N 0.387 120.817 120.400 0.049 0.000 2.448 623 K HA 0.178 4.497 4.320 -0.000 0.000 0.278 623 K C 0.724 177.491 176.600 0.279 0.000 1.009 623 K CA -0.000 56.349 56.287 0.104 0.000 0.995 623 K CB 0.688 33.195 32.500 0.012 0.000 0.917 623 K HN 0.452 nan 8.250 nan 0.000 0.481 624 Q N 4.507 124.487 119.800 0.299 0.000 2.293 624 Q HA 0.100 4.440 4.340 -0.000 0.000 0.263 624 Q C -2.130 174.021 176.000 0.251 0.000 1.002 624 Q CA -1.439 54.533 55.803 0.281 0.000 0.910 624 Q CB 0.754 29.645 28.738 0.255 0.000 1.185 624 Q HN 0.259 nan 8.270 nan 0.000 0.401 625 P HA -0.126 nan 4.420 nan 0.000 0.265 625 P C -0.715 176.159 177.300 -0.710 0.000 1.187 625 P CA 0.221 62.884 63.100 -0.729 0.000 0.766 625 P CB 0.266 31.283 31.700 -1.138 0.000 0.820 626 F N 0.239 119.586 119.950 -1.005 0.000 2.925 626 F HA -0.227 4.300 4.527 -0.001 0.000 0.239 626 F C 1.307 176.436 175.800 -1.117 0.000 1.009 626 F CA 0.711 57.673 58.000 -1.729 0.000 0.847 626 F CB -2.779 35.457 39.000 -1.273 0.000 0.719 626 F HN 0.300 nan 8.300 nan 0.000 0.826 627 F N -1.239 118.511 119.950 -0.334 0.000 2.408 627 F HA -0.009 4.518 4.527 -0.001 0.000 0.300 627 F C 1.845 177.722 175.800 0.128 0.000 1.090 627 F CA 0.454 58.454 58.000 -0.001 0.000 1.427 627 F CB -1.252 37.843 39.000 0.158 0.000 1.070 627 F HN 0.263 nan 8.300 nan 0.000 0.549 628 W N 0.877 121.886 121.300 -0.485 0.000 2.584 628 W HA 0.351 5.011 4.660 0.000 0.000 0.264 628 W C -0.055 176.419 176.519 -0.074 0.000 1.264 628 W CA -0.434 56.756 57.345 -0.258 0.000 1.306 628 W CB -0.668 28.577 29.460 -0.359 0.000 1.110 628 W HN -0.093 nan 8.180 nan 0.000 0.606 629 L N 2.433 123.445 121.223 -0.351 0.000 2.352 629 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 629 L C 0.673 177.461 176.870 -0.136 0.000 1.034 629 L CA -1.052 53.643 54.840 -0.241 0.000 0.806 629 L CB 1.074 42.861 42.059 -0.452 0.000 1.244 629 L HN -0.000 nan 8.230 nan 0.000 0.447 630 E N 0.816 120.966 120.200 -0.083 0.000 2.214 630 E HA 0.220 4.569 4.350 -0.000 0.000 0.274 630 E C -0.324 176.231 176.600 -0.075 0.000 0.977 630 E CA -0.725 55.650 56.400 -0.042 0.000 0.827 630 E CB 0.992 30.687 29.700 -0.009 0.000 1.130 630 E HN 0.434 nan 8.360 nan 0.000 0.394 631 N N 1.734 120.408 118.700 -0.042 0.000 2.055 631 N HA -0.220 4.520 4.740 -0.000 0.000 0.200 631 N C 1.208 176.672 175.510 -0.077 0.000 1.037 631 N CA 1.321 54.341 53.050 -0.049 0.000 0.881 631 N CB -0.346 38.141 38.487 0.001 0.000 1.075 631 N HN 0.437 nan 8.380 nan 0.000 0.470 632 K N 1.365 121.734 120.400 -0.052 0.000 2.587 632 K HA -0.166 4.154 4.320 -0.000 0.000 0.196 632 K C -0.314 176.240 176.600 -0.077 0.000 1.046 632 K CA 1.089 57.343 56.287 -0.054 0.000 0.930 632 K CB -0.546 31.936 32.500 -0.031 0.000 0.771 632 K HN 0.462 nan 8.250 nan 0.000 0.492 633 D N -2.273 118.060 120.400 -0.112 0.000 2.594 633 D HA 0.026 4.666 4.640 -0.000 0.000 0.256 633 D C 1.108 177.287 176.300 -0.202 0.000 1.393 633 D CA -0.129 53.794 54.000 -0.127 0.000 0.797 633 D CB 0.524 41.266 40.800 -0.097 0.000 1.110 633 D HN -0.180 nan 8.370 nan 0.000 0.495 634 V N 0.363 120.125 119.914 -0.252 0.000 2.323 634 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 634 V C 2.114 178.032 176.094 -0.293 0.000 1.041 634 V CA 1.077 63.147 62.300 -0.385 0.000 1.025 634 V CB -0.494 31.090 31.823 -0.398 0.000 0.656 634 V HN 0.159 nan 8.190 nan 0.000 0.451 635 I N 2.493 122.942 120.570 -0.201 0.000 2.118 635 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 635 I C 2.707 178.767 176.117 -0.095 0.000 1.070 635 I CA 1.860 63.077 61.300 -0.140 0.000 1.327 635 I CB -1.986 35.940 38.000 -0.123 0.000 1.034 635 I HN 0.237 nan 8.210 nan 0.000 0.405 636 G N 1.159 109.899 108.800 -0.100 0.000 2.574 636 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 636 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 636 G C 1.737 176.591 174.900 -0.077 0.000 1.173 636 G CA 1.896 46.949 45.100 -0.077 0.000 0.772 636 G HN 0.351 nan 8.290 nan 0.000 0.585 637 V N 1.386 121.225 119.914 -0.125 0.000 2.255 637 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 637 V C 2.942 178.997 176.094 -0.065 0.000 1.051 637 V CA 2.041 64.269 62.300 -0.120 0.000 1.018 637 V CB -0.702 30.981 31.823 -0.233 0.000 0.641 637 V HN 0.413 nan 8.190 nan 0.000 0.445 638 L N -0.076 121.107 121.223 -0.067 0.000 2.131 638 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 638 L C 2.591 179.550 176.870 0.150 0.000 1.092 638 L CA 1.477 56.371 54.840 0.089 0.000 0.759 638 L CB -0.991 41.160 42.059 0.153 0.000 0.903 638 L HN 0.372 nan 8.230 nan 0.000 0.435 639 E N 1.051 121.286 120.200 0.059 0.000 2.077 639 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 639 E C 1.985 178.537 176.600 -0.080 0.000 0.989 639 E CA 1.057 57.412 56.400 -0.076 0.000 0.800 639 E CB -0.285 29.360 29.700 -0.091 0.000 0.746 639 E HN 0.548 nan 8.360 nan 0.000 0.452 640 K N -0.177 120.204 120.400 -0.032 0.000 2.280 640 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 640 K C 1.305 177.911 176.600 0.009 0.000 1.047 640 K CA 0.962 57.239 56.287 -0.018 0.000 0.942 640 K CB 0.024 32.520 32.500 -0.006 0.000 0.739 640 K HN 0.345 nan 8.250 nan 0.000 0.457 641 G N 2.355 111.180 108.800 0.043 0.000 2.145 641 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.176 641 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.176 641 G C -0.736 174.225 174.900 0.102 0.000 1.013 641 G CA -0.329 44.824 45.100 0.087 0.000 0.689 641 G HN 0.185 nan 8.290 nan 0.000 0.506 642 D N 0.455 120.908 120.400 0.089 0.000 2.255 642 D HA 0.661 5.301 4.640 -0.000 0.000 0.249 642 D C 0.883 177.261 176.300 0.131 0.000 1.078 642 D CA 0.147 54.212 54.000 0.109 0.000 0.896 642 D CB 0.938 41.795 40.800 0.096 0.000 1.194 642 D HN 0.223 nan 8.370 nan 0.000 0.429 643 R N 1.032 121.626 120.500 0.157 0.000 2.855 643 R HA 0.456 4.796 4.340 -0.000 0.000 0.266 643 R C -0.482 175.833 176.300 0.024 0.000 1.034 643 R CA -0.959 55.178 56.100 0.061 0.000 0.944 643 R CB 0.883 31.232 30.300 0.080 0.000 1.219 643 R HN 0.313 nan 8.270 nan 0.000 0.474 644 L N 3.915 124.879 121.223 -0.432 0.000 2.455 644 L HA 0.182 4.521 4.340 -0.000 0.000 0.272 644 L C -1.646 175.325 176.870 0.168 0.000 1.174 644 L CA -1.371 53.151 54.840 -0.530 0.000 0.869 644 L CB 0.137 41.229 42.059 -1.612 0.000 1.130 644 L HN 0.202 nan 8.230 nan 0.000 0.474 645 P HA -0.059 nan 4.420 nan 0.000 0.267 645 P C -0.583 176.858 177.300 0.236 0.000 1.201 645 P CA -0.166 63.087 63.100 0.255 0.000 0.775 645 P CB 0.559 32.371 31.700 0.186 0.000 0.854 646 K N 2.553 122.730 120.400 -0.371 0.000 2.382 646 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 646 K C -2.128 174.361 176.600 -0.185 0.000 1.009 646 K CA -1.154 54.716 56.287 -0.695 0.000 0.970 646 K CB -0.204 31.755 32.500 -0.902 0.000 0.934 646 K HN 0.333 nan 8.250 nan 0.000 0.479 647 P HA 0.188 nan 4.420 nan 0.000 0.298 647 P C -0.434 176.788 177.300 -0.130 0.000 1.314 647 P CA -0.484 62.506 63.100 -0.184 0.000 0.854 647 P CB 1.163 32.658 31.700 -0.340 0.000 1.019 648 D N 1.303 121.645 120.400 -0.097 0.000 2.569 648 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 648 D C 1.591 177.870 176.300 -0.034 0.000 1.042 648 D CA 1.716 55.687 54.000 -0.050 0.000 0.873 648 D CB -0.226 40.567 40.800 -0.011 0.000 0.946 648 D HN 0.285 nan 8.370 nan 0.000 0.467 649 L N -0.138 121.069 121.223 -0.028 0.000 2.478 649 L HA 0.060 4.400 4.340 -0.000 0.000 0.223 649 L C 0.979 177.826 176.870 -0.038 0.000 1.140 649 L CA 0.171 55.002 54.840 -0.015 0.000 0.842 649 L CB -1.112 40.950 42.059 0.003 0.000 0.953 649 L HN 0.200 nan 8.230 nan 0.000 0.452 650 C N 2.764 122.030 119.300 -0.056 0.000 2.627 650 C HA 0.278 4.738 4.460 -0.000 0.000 0.404 650 C C -1.302 173.687 174.990 -0.001 0.000 1.340 650 C CA -1.309 57.694 59.018 -0.026 0.000 1.758 650 C CB 0.293 28.035 27.740 0.004 0.000 2.501 650 C HN 0.108 nan 8.230 nan 0.000 0.588 651 P HA 0.140 nan 4.420 nan 0.000 0.276 651 P C -2.241 175.086 177.300 0.044 0.000 1.264 651 P CA -0.555 62.556 63.100 0.019 0.000 0.815 651 P CB 0.012 31.723 31.700 0.018 0.000 1.121 652 P HA 0.017 nan 4.420 nan 0.000 0.232 652 P C 1.250 178.593 177.300 0.071 0.000 1.170 652 P CA 0.486 63.629 63.100 0.071 0.000 0.824 652 P CB -0.035 31.693 31.700 0.046 0.000 0.896 653 V N -0.196 119.741 119.914 0.039 0.000 2.343 653 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 653 V C 2.290 178.390 176.094 0.010 0.000 1.051 653 V CA 1.490 63.802 62.300 0.020 0.000 1.036 653 V CB -1.471 30.360 31.823 0.013 0.000 0.654 653 V HN 0.037 nan 8.190 nan 0.000 0.451 654 L N -0.535 120.701 121.223 0.022 0.000 2.027 654 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 654 L C 2.386 179.247 176.870 -0.015 0.000 1.074 654 L CA 1.992 56.833 54.840 0.002 0.000 0.745 654 L CB -0.980 41.089 42.059 0.016 0.000 0.898 654 L HN 0.430 nan 8.230 nan 0.000 0.433 655 Y N -0.474 119.790 120.300 -0.060 0.000 2.403 655 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 655 Y C 2.240 178.081 175.900 -0.099 0.000 1.143 655 Y CA 1.911 59.972 58.100 -0.064 0.000 1.257 655 Y CB -0.389 38.071 38.460 -0.000 0.000 0.984 655 Y HN 0.196 nan 8.280 nan 0.000 0.550 656 T N 0.058 114.552 114.554 -0.100 0.000 2.937 656 T HA -0.094 4.256 4.350 -0.000 0.000 0.260 656 T C 1.757 176.321 174.700 -0.228 0.000 1.051 656 T CA 1.041 63.051 62.100 -0.149 0.000 1.141 656 T CB -0.387 68.465 68.868 -0.028 0.000 0.879 656 T HN 0.263 nan 8.240 nan 0.000 0.459 657 L N 0.945 122.054 121.223 -0.190 0.000 2.046 657 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 657 L C 2.281 178.946 176.870 -0.342 0.000 1.077 657 L CA 1.698 56.423 54.840 -0.192 0.000 0.747 657 L CB -0.503 41.489 42.059 -0.113 0.000 0.896 657 L HN 0.245 nan 8.230 nan 0.000 0.432 658 M N -1.808 117.492 119.600 -0.501 0.000 2.175 658 M HA -0.201 4.278 4.480 -0.000 0.000 0.264 658 M C 2.107 177.680 176.300 -1.212 0.000 1.063 658 M CA 1.926 56.684 55.300 -0.903 0.000 1.119 658 M CB -0.363 31.635 32.600 -1.005 0.000 1.377 658 M HN 0.218 nan 8.290 nan 0.000 0.415 659 T N 0.201 114.233 114.554 -0.871 0.000 2.833 659 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 659 T C 1.716 176.212 174.700 -0.341 0.000 1.054 659 T CA 1.079 62.822 62.100 -0.595 0.000 1.135 659 T CB -0.082 68.512 68.868 -0.456 0.000 0.869 659 T HN 0.385 nan 8.240 nan 0.000 0.466 660 R N 0.198 120.514 120.500 -0.307 0.000 2.090 660 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 660 R C 2.595 178.798 176.300 -0.162 0.000 1.110 660 R CA 1.163 57.161 56.100 -0.170 0.000 0.973 660 R CB -0.844 29.377 30.300 -0.132 0.000 0.869 660 R HN 0.403 nan 8.270 nan 0.000 0.440 661 C N -0.214 118.899 119.300 -0.313 0.000 2.422 661 C HA -0.041 4.419 4.460 -0.000 0.000 0.286 661 C C 1.459 176.381 174.990 -0.114 0.000 1.412 661 C CA -0.050 58.821 59.018 -0.245 0.000 1.786 661 C CB -0.949 26.571 27.740 -0.366 0.000 1.835 661 C HN 0.582 nan 8.230 nan 0.000 0.533 662 W N 0.375 121.537 121.300 -0.230 0.000 3.239 662 W HA 0.284 4.944 4.660 -0.000 0.000 0.348 662 W C 0.517 177.080 176.519 0.074 0.000 1.183 662 W CA -0.930 56.154 57.345 -0.435 0.000 1.819 662 W CB -1.027 27.944 29.460 -0.816 0.000 1.091 662 W HN 0.268 nan 8.180 nan 0.000 0.629 663 D N 0.466 121.031 120.400 0.274 0.000 2.583 663 D HA -0.187 4.453 4.640 -0.000 0.000 0.232 663 D C 0.871 177.385 176.300 0.357 0.000 1.128 663 D CA 0.769 54.924 54.000 0.259 0.000 0.859 663 D CB 0.896 41.786 40.800 0.150 0.000 1.169 663 D HN 0.114 nan 8.370 nan 0.000 0.481 664 Y N 2.178 122.616 120.300 0.230 0.000 2.274 664 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 664 Y C 0.987 176.937 175.900 0.084 0.000 1.145 664 Y CA 0.994 59.191 58.100 0.161 0.000 1.203 664 Y CB 0.284 38.801 38.460 0.095 0.000 0.984 664 Y HN 0.313 nan 8.280 nan 0.000 0.533 665 D N 0.174 120.718 120.400 0.240 0.000 2.365 665 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 665 D C -1.860 174.490 176.300 0.084 0.000 1.190 665 D CA -2.438 51.650 54.000 0.146 0.000 0.867 665 D CB 1.196 42.071 40.800 0.125 0.000 1.050 665 D HN 0.040 nan 8.370 nan 0.000 0.491 666 P HA -0.227 nan 4.420 nan 0.000 0.217 666 P C 1.292 178.606 177.300 0.023 0.000 1.162 666 P CA 1.667 64.778 63.100 0.019 0.000 0.901 666 P CB -0.015 31.681 31.700 -0.007 0.000 0.793 667 S N -1.554 114.161 115.700 0.025 0.000 2.465 667 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 667 S C 1.457 176.066 174.600 0.016 0.000 1.000 667 S CA 1.444 59.654 58.200 0.017 0.000 0.964 667 S CB -1.071 62.142 63.200 0.020 0.000 0.763 667 S HN 0.136 nan 8.310 nan 0.000 0.512 668 D N 1.880 122.299 120.400 0.030 0.000 2.213 668 D HA 0.046 4.685 4.640 -0.000 0.000 0.205 668 D C 0.924 177.228 176.300 0.008 0.000 0.961 668 D CA 0.428 54.444 54.000 0.027 0.000 0.853 668 D CB -0.104 40.725 40.800 0.049 0.000 0.967 668 D HN 0.595 nan 8.370 nan 0.000 0.496 669 R N 1.676 122.182 120.500 0.011 0.000 2.694 669 R HA 0.320 4.660 4.340 -0.000 0.000 0.268 669 R C -2.344 173.917 176.300 -0.065 0.000 1.061 669 R CA -1.274 54.812 56.100 -0.023 0.000 1.133 669 R CB -0.794 29.509 30.300 0.004 0.000 1.020 669 R HN -0.066 nan 8.270 nan 0.000 0.475 670 P HA 0.063 nan 4.420 nan 0.000 0.272 670 P C -0.467 176.719 177.300 -0.190 0.000 1.223 670 P CA -0.116 62.915 63.100 -0.115 0.000 0.784 670 P CB 0.568 32.203 31.700 -0.108 0.000 0.923 671 R N 1.330 121.736 120.500 -0.157 0.000 2.543 671 R HA 0.257 4.597 4.340 -0.000 0.000 0.268 671 R C 1.237 177.409 176.300 -0.215 0.000 1.067 671 R CA -0.477 55.503 56.100 -0.201 0.000 1.142 671 R CB -0.177 30.076 30.300 -0.078 0.000 1.110 671 R HN 0.402 nan 8.270 nan 0.000 0.549 672 F N 1.103 121.009 119.950 -0.073 0.000 2.091 672 F HA -0.253 4.273 4.527 -0.000 0.000 0.299 672 F C 2.570 178.316 175.800 -0.091 0.000 1.103 672 F CA 2.177 60.101 58.000 -0.127 0.000 1.228 672 F CB -1.134 37.768 39.000 -0.163 0.000 0.984 672 F HN 0.578 nan 8.300 nan 0.000 0.477 673 T N -1.584 113.040 114.554 0.116 0.000 2.714 673 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 673 T C 1.807 176.530 174.700 0.038 0.000 1.036 673 T CA 1.824 63.962 62.100 0.064 0.000 1.148 673 T CB -0.562 68.334 68.868 0.047 0.000 0.856 673 T HN 0.409 nan 8.240 nan 0.000 0.462 674 E N 0.544 120.753 120.200 0.015 0.000 2.076 674 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 674 E C 2.260 178.865 176.600 0.009 0.000 0.979 674 E CA 0.429 56.830 56.400 0.002 0.000 0.807 674 E CB -0.108 29.579 29.700 -0.022 0.000 0.761 674 E HN 0.508 nan 8.360 nan 0.000 0.454 675 L N 0.494 121.723 121.223 0.010 0.000 2.083 675 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 675 L C 2.437 179.343 176.870 0.060 0.000 1.083 675 L CA 0.588 55.453 54.840 0.042 0.000 0.752 675 L CB -0.232 41.861 42.059 0.057 0.000 0.899 675 L HN 0.059 nan 8.230 nan 0.000 0.433 676 V N -1.398 118.547 119.914 0.050 0.000 2.759 676 V HA -0.296 3.824 4.120 -0.000 0.000 0.256 676 V C 2.381 178.501 176.094 0.044 0.000 1.080 676 V CA 1.436 63.761 62.300 0.042 0.000 1.101 676 V CB -0.119 31.724 31.823 0.034 0.000 0.698 676 V HN 0.575 nan 8.190 nan 0.000 0.477 677 C N -0.696 118.628 119.300 0.040 0.000 2.538 677 C HA -0.023 4.437 4.460 -0.000 0.000 0.281 677 C C 3.150 178.163 174.990 0.039 0.000 1.320 677 C CA 1.182 60.222 59.018 0.036 0.000 1.714 677 C CB -0.529 27.227 27.740 0.026 0.000 2.095 677 C HN 0.615 nan 8.230 nan 0.000 0.497 678 S N 1.171 116.891 115.700 0.035 0.000 2.356 678 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 678 S C 1.712 176.342 174.600 0.049 0.000 1.032 678 S CA 1.374 59.593 58.200 0.032 0.000 1.005 678 S CB -0.492 62.720 63.200 0.019 0.000 0.867 678 S HN 0.569 nan 8.310 nan 0.000 0.449 679 L N 1.090 122.352 121.223 0.065 0.000 2.083 679 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 679 L C 2.673 179.609 176.870 0.110 0.000 1.083 679 L CA 0.915 55.806 54.840 0.084 0.000 0.752 679 L CB -0.511 41.605 42.059 0.095 0.000 0.899 679 L HN 0.291 nan 8.230 nan 0.000 0.433 680 S N -0.645 115.112 115.700 0.095 0.000 2.440 680 S HA -0.191 4.278 4.470 -0.000 0.000 0.238 680 S C 1.405 176.080 174.600 0.124 0.000 1.010 680 S CA 1.398 59.673 58.200 0.125 0.000 0.972 680 S CB -0.150 63.099 63.200 0.082 0.000 0.774 680 S HN 0.415 nan 8.310 nan 0.000 0.501 681 D N 0.313 120.761 120.400 0.081 0.000 2.232 681 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 681 D C 1.984 178.312 176.300 0.046 0.000 0.982 681 D CA 0.868 54.896 54.000 0.046 0.000 0.892 681 D CB -0.658 40.160 40.800 0.029 0.000 1.040 681 D HN 0.179 nan 8.370 nan 0.000 0.463 682 V N 1.024 120.974 119.914 0.060 0.000 2.764 682 V HA -0.255 3.865 4.120 -0.000 0.000 0.261 682 V C 1.953 178.102 176.094 0.091 0.000 1.108 682 V CA 1.469 63.803 62.300 0.057 0.000 1.129 682 V CB -0.738 31.121 31.823 0.060 0.000 0.701 682 V HN 0.267 nan 8.190 nan 0.000 0.495 683 Y N 0.516 120.808 120.300 -0.012 0.000 2.500 683 Y HA 0.105 4.655 4.550 -0.000 0.000 0.284 683 Y C 2.382 178.271 175.900 -0.018 0.000 1.118 683 Y CA 1.248 59.336 58.100 -0.020 0.000 1.241 683 Y CB -0.009 38.437 38.460 -0.023 0.000 1.171 683 Y HN 0.199 nan 8.280 nan 0.000 0.540 684 Q N 0.226 119.862 119.800 -0.273 0.000 2.369 684 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 684 Q C 1.812 177.683 176.000 -0.214 0.000 0.963 684 Q CA 1.506 57.110 55.803 -0.332 0.000 0.894 684 Q CB -0.132 28.527 28.738 -0.132 0.000 0.965 684 Q HN 0.610 nan 8.270 nan 0.000 0.475 685 M N -0.807 118.714 119.600 -0.133 0.000 2.287 685 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 685 M C 1.632 177.870 176.300 -0.103 0.000 1.079 685 M CA 0.844 56.092 55.300 -0.087 0.000 1.146 685 M CB 0.151 32.727 32.600 -0.041 0.000 1.374 685 M HN 0.054 nan 8.290 nan 0.000 0.435 686 E N 1.164 121.292 120.200 -0.119 0.000 2.265 686 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 686 E C 1.685 178.202 176.600 -0.138 0.000 0.996 686 E CA 1.115 57.458 56.400 -0.095 0.000 0.832 686 E CB -0.114 29.572 29.700 -0.023 0.000 0.756 686 E HN 0.594 nan 8.360 nan 0.000 0.491 687 K N -0.173 120.075 120.400 -0.252 0.000 2.379 687 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 687 K C 1.070 177.584 176.600 -0.142 0.000 1.031 687 K CA 0.496 56.648 56.287 -0.224 0.000 1.037 687 K CB 0.367 32.648 32.500 -0.365 0.000 0.824 687 K HN -0.207 nan 8.250 nan 0.000 0.516 688 D N 2.035 122.359 120.400 -0.127 0.000 2.107 688 D HA -0.103 4.536 4.640 -0.000 0.000 0.204 688 D C 1.772 178.036 176.300 -0.059 0.000 0.978 688 D CA 1.101 55.052 54.000 -0.081 0.000 0.852 688 D CB -0.151 40.607 40.800 -0.071 0.000 1.008 688 D HN 0.330 nan 8.370 nan 0.000 0.458 689 I N -0.025 120.512 120.570 -0.054 0.000 2.908 689 I HA -0.113 4.057 4.170 -0.000 0.000 0.271 689 I C 0.392 176.489 176.117 -0.033 0.000 1.275 689 I CA 0.557 61.835 61.300 -0.037 0.000 1.446 689 I CB -0.079 37.903 38.000 -0.029 0.000 1.092 689 I HN -0.146 nan 8.210 nan 0.000 0.482 690 A N 1.703 124.498 122.820 -0.043 0.000 2.415 690 A HA 0.489 4.808 4.320 -0.000 0.000 0.309 690 A C 0.463 178.030 177.584 -0.028 0.000 1.356 690 A CA -0.598 51.419 52.037 -0.034 0.000 0.998 690 A CB -0.257 18.719 19.000 -0.041 0.000 1.145 690 A HN 0.423 nan 8.150 nan 0.000 0.545 691 M N 0.000 119.588 119.600 -0.020 0.000 2.572 691 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 691 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 691 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 691 M HN 0.000 nan 8.290 nan 0.000 0.411