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 1c8b_1_A DATA FIRST_RESID 401 DATA SEQUENCE MEKELDLSQY SVRTDLAVEA KDIALENQPK XXXXXXXXXV IVKEKEEQGV DATA SEQUENCE KISMVEITEE GAEAIGKKKG RYVTLESVGI REQDTEKQEE AMEEVFAKEL DATA SEQUENCE NFFIKSLNIP DDASCLVVGL GNLSVTPDAL GPKAVDNLLI TRHLFELQPE DATA SEQUENCE SVQDGFRPVS AIVPGVMGMT GIETSDIIFG VVKKVNPDFI IAIDALAARS DATA SEQUENCE IERVNATIQI SDSGIHPGSG VGNKRKEISY ETLXXXXXXX XXPTVVDAVS DATA SEQUENCE ITSDTIDFIL KHFGREMKEQ GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXLGMIGT LPDEEKRRLI HEVLAPLGHN LMVTPKEVDM FIEDMANVVA DATA SEQUENCE GGLNAALHHE VDQENFGAYT H 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.301 176.300 0.001 0.000 1.140 401 M CA 0.000 55.301 55.300 0.001 0.000 0.988 401 M CB 0.000 32.601 32.600 0.002 0.000 1.302 402 E N 0.679 120.880 120.200 0.001 0.000 1.941 402 E HA 0.651 5.001 4.350 0.000 0.000 0.275 402 E C 0.149 176.750 176.600 0.001 0.000 1.113 402 E CA -0.014 56.386 56.400 0.001 0.000 0.878 402 E CB 0.105 29.805 29.700 0.000 0.000 1.070 402 E HN 1.931 nan 8.360 nan 0.000 0.399 403 K N 1.577 121.978 120.400 0.002 0.000 2.219 403 K HA 0.608 4.928 4.320 0.000 0.000 0.280 403 K C 0.283 176.885 176.600 0.004 0.000 1.104 403 K CA 0.197 56.486 56.287 0.003 0.000 0.925 403 K CB -0.213 32.290 32.500 0.005 0.000 1.261 403 K HN 1.016 nan 8.250 nan 0.000 0.445 404 E N 1.882 122.084 120.200 0.003 0.000 2.277 404 E HA 0.559 4.909 4.350 0.000 0.000 0.274 404 E C 0.519 177.121 176.600 0.004 0.000 1.022 404 E CA -0.541 55.860 56.400 0.002 0.000 0.853 404 E CB 0.307 30.006 29.700 -0.000 0.000 1.086 404 E HN 1.129 nan 8.360 nan 0.000 0.397 405 L N -0.094 121.132 121.223 0.005 0.000 2.780 405 L HA 0.364 4.704 4.340 0.000 0.000 0.275 405 L C 1.023 177.898 176.870 0.008 0.000 1.153 405 L CA 0.350 55.197 54.840 0.011 0.000 0.993 405 L CB -1.671 40.391 42.059 0.006 0.000 1.319 405 L HN 0.829 nan 8.230 nan 0.000 0.479 406 D N 4.175 124.580 120.400 0.008 0.000 2.062 406 D HA 0.330 4.970 4.640 0.000 0.000 0.249 406 D C 0.765 177.066 176.300 0.001 0.000 1.114 406 D CA 2.555 56.556 54.000 0.002 0.000 0.990 406 D CB -0.335 40.464 40.800 -0.002 0.000 1.442 406 D HN 0.837 nan 8.370 nan 0.000 0.533 407 L N -1.955 119.267 121.223 -0.002 0.000 2.354 407 L HA 0.778 5.118 4.340 0.000 0.000 0.264 407 L C 0.180 177.051 176.870 0.002 0.000 1.008 407 L CA -0.548 54.289 54.840 -0.005 0.000 0.819 407 L CB 1.833 43.882 42.059 -0.017 0.000 1.339 407 L HN 0.537 nan 8.230 nan 0.000 0.420 408 S N -0.102 115.604 115.700 0.010 0.000 2.599 408 S HA 0.910 5.380 4.470 0.000 0.000 0.294 408 S C -0.786 173.822 174.600 0.014 0.000 1.094 408 S CA -0.508 57.715 58.200 0.039 0.000 0.931 408 S CB 1.975 65.217 63.200 0.069 0.000 1.093 408 S HN 0.859 nan 8.310 nan 0.000 0.488 409 Q N -0.847 118.966 119.800 0.022 0.000 2.707 409 Q HA 0.564 4.904 4.340 0.000 0.000 0.307 409 Q C -1.308 174.730 176.000 0.063 0.000 0.934 409 Q CA -0.993 54.821 55.803 0.017 0.000 0.753 409 Q CB 0.781 29.500 28.738 -0.032 0.000 1.478 409 Q HN 0.757 nan 8.270 nan 0.000 0.458 410 Y N 0.061 120.403 120.300 0.070 0.000 2.392 410 Y HA 0.700 5.250 4.550 0.000 0.000 0.323 410 Y C 0.290 176.261 175.900 0.119 0.000 1.291 410 Y CA -0.209 57.941 58.100 0.085 0.000 1.345 410 Y CB 1.414 39.909 38.460 0.059 0.000 1.320 410 Y HN 0.553 nan 8.280 nan 0.000 0.518 411 S N 0.087 115.841 115.700 0.091 0.000 2.680 411 S HA 0.511 4.981 4.470 0.000 0.000 0.262 411 S C -0.422 174.198 174.600 0.033 0.000 1.138 411 S CA -0.011 58.230 58.200 0.067 0.000 1.072 411 S CB 0.381 63.624 63.200 0.073 0.000 1.097 411 S HN 1.055 nan 8.310 nan 0.000 0.468 412 V N 2.251 122.176 119.914 0.019 0.000 2.388 412 V HA 0.703 4.823 4.120 0.000 0.000 0.217 412 V C 1.502 177.597 176.094 0.001 0.000 1.085 412 V CA 1.131 63.437 62.300 0.011 0.000 1.092 412 V CB -1.280 30.549 31.823 0.011 0.000 0.695 412 V HN 1.246 nan 8.190 nan 0.000 0.482 413 R N -0.989 119.507 120.500 -0.006 0.000 2.690 413 R HA 0.701 5.042 4.340 0.000 0.000 0.269 413 R C -0.201 176.089 176.300 -0.016 0.000 1.037 413 R CA -0.027 56.066 56.100 -0.011 0.000 0.877 413 R CB -0.075 30.222 30.300 -0.005 0.000 1.255 413 R HN 0.887 nan 8.270 nan 0.000 0.467 414 T N 0.076 114.618 114.554 -0.020 0.000 2.834 414 T HA 0.531 4.881 4.350 0.000 0.000 0.298 414 T C 0.436 175.128 174.700 -0.013 0.000 0.966 414 T CA 0.588 62.674 62.100 -0.022 0.000 1.141 414 T CB -0.451 68.400 68.868 -0.029 0.000 0.905 414 T HN 1.272 nan 8.240 nan 0.000 0.535 415 D N 2.321 122.717 120.400 -0.007 0.000 2.217 415 D HA 0.651 5.291 4.640 0.000 0.000 0.243 415 D C -0.524 175.782 176.300 0.010 0.000 1.054 415 D CA -0.475 53.529 54.000 0.006 0.000 0.838 415 D CB 1.419 42.230 40.800 0.018 0.000 1.162 415 D HN 0.739 nan 8.370 nan 0.000 0.472 416 L N 1.535 122.765 121.223 0.011 0.000 2.409 416 L HA 0.734 5.074 4.340 0.000 0.000 0.262 416 L C 1.806 178.691 176.870 0.025 0.000 0.992 416 L CA 0.150 54.996 54.840 0.009 0.000 0.817 416 L CB 1.606 43.658 42.059 -0.011 0.000 1.350 416 L HN 0.792 nan 8.230 nan 0.000 0.411 417 A N 3.056 125.896 122.820 0.033 0.000 1.826 417 A HA -0.336 3.985 4.320 0.000 0.000 0.267 417 A C 1.808 179.420 177.584 0.046 0.000 2.510 417 A CA 3.466 55.534 52.037 0.051 0.000 0.865 417 A CB -1.534 17.485 19.000 0.031 0.000 0.830 417 A HN 1.181 nan 8.150 nan 0.000 0.508 418 V N -0.723 119.208 119.914 0.029 0.000 2.825 418 V HA 0.004 4.124 4.120 0.000 0.000 0.246 418 V C 1.956 178.060 176.094 0.018 0.000 1.068 418 V CA 1.878 64.193 62.300 0.026 0.000 1.088 418 V CB -0.543 31.293 31.823 0.021 0.000 0.733 418 V HN 0.677 nan 8.190 nan 0.000 0.468 419 E N 0.576 120.782 120.200 0.011 0.000 2.393 419 E HA -0.201 4.149 4.350 0.000 0.000 0.201 419 E C 2.083 178.689 176.600 0.010 0.000 1.025 419 E CA 1.121 57.524 56.400 0.006 0.000 0.856 419 E CB -0.198 29.502 29.700 -0.001 0.000 0.771 419 E HN 0.738 nan 8.360 nan 0.000 0.526 420 A N 1.339 124.169 122.820 0.017 0.000 1.930 420 A HA -0.113 4.207 4.320 0.000 0.000 0.215 420 A C 2.313 179.907 177.584 0.016 0.000 1.176 420 A CA 1.646 53.694 52.037 0.018 0.000 0.632 420 A CB -0.565 18.451 19.000 0.027 0.000 0.819 420 A HN 0.252 nan 8.150 nan 0.000 0.445 421 K N 0.227 120.639 120.400 0.019 0.000 2.209 421 K HA -0.162 4.158 4.320 0.000 0.000 0.204 421 K C 1.505 178.112 176.600 0.012 0.000 1.048 421 K CA 1.884 58.182 56.287 0.017 0.000 0.940 421 K CB -0.762 31.750 32.500 0.021 0.000 0.729 421 K HN 0.640 nan 8.250 nan 0.000 0.451 422 D N -0.085 120.322 120.400 0.010 0.000 2.144 422 D HA 0.012 4.652 4.640 0.000 0.000 0.207 422 D C 2.332 178.636 176.300 0.006 0.000 0.970 422 D CA 1.669 55.673 54.000 0.007 0.000 0.853 422 D CB -0.570 40.232 40.800 0.004 0.000 1.007 422 D HN 0.357 nan 8.370 nan 0.000 0.469 423 I N 1.706 122.279 120.570 0.006 0.000 2.335 423 I HA -0.100 4.070 4.170 0.000 0.000 0.251 423 I C 2.556 178.676 176.117 0.005 0.000 1.129 423 I CA 2.148 63.451 61.300 0.005 0.000 1.402 423 I CB -1.434 36.569 38.000 0.005 0.000 1.069 423 I HN 0.141 nan 8.210 nan 0.000 0.424 424 A N 0.256 123.080 122.820 0.007 0.000 1.854 424 A HA 0.183 4.503 4.320 0.000 0.000 0.214 424 A C 2.605 180.192 177.584 0.006 0.000 1.192 424 A CA 2.749 54.790 52.037 0.006 0.000 0.611 424 A CB -1.232 17.773 19.000 0.008 0.000 0.832 424 A HN 1.590 nan 8.150 nan 0.000 0.442 425 L N 0.042 121.269 121.223 0.006 0.000 2.187 425 L HA -0.105 4.235 4.340 0.000 0.000 0.213 425 L C 2.329 179.202 176.870 0.004 0.000 1.100 425 L CA 2.978 57.821 54.840 0.005 0.000 0.765 425 L CB -1.749 40.314 42.059 0.006 0.000 0.904 425 L HN 0.757 nan 8.230 nan 0.000 0.437 426 E N -0.752 119.451 120.200 0.004 0.000 2.153 426 E HA -0.237 4.114 4.350 0.000 0.000 0.194 426 E C 2.127 178.730 176.600 0.004 0.000 0.988 426 E CA 1.594 57.996 56.400 0.004 0.000 0.811 426 E CB 0.036 29.738 29.700 0.003 0.000 0.746 426 E HN 0.793 nan 8.360 nan 0.000 0.466 427 N N -0.131 118.571 118.700 0.004 0.000 2.523 427 N HA -0.071 4.669 4.740 0.000 0.000 0.209 427 N C 0.164 175.676 175.510 0.003 0.000 1.039 427 N CA 1.040 54.092 53.050 0.004 0.000 1.002 427 N CB -0.390 38.099 38.487 0.004 0.000 1.270 427 N HN 0.169 nan 8.380 nan 0.000 0.481 428 Q N 3.158 122.960 119.800 0.003 0.000 2.388 428 Q HA 0.115 4.455 4.340 0.000 0.000 0.302 428 Q C -2.021 173.980 176.000 0.003 0.000 1.149 428 Q CA -0.581 55.224 55.803 0.003 0.000 1.014 428 Q CB -0.886 27.853 28.738 0.003 0.000 1.072 428 Q HN 0.467 nan 8.270 nan 0.000 0.395 429 P HA 0.820 nan 4.420 nan 0.000 0.318 429 P C -0.331 176.970 177.300 0.002 0.000 1.315 429 P CA 0.634 63.735 63.100 0.002 0.000 0.821 429 P CB 0.631 32.332 31.700 0.002 0.000 2.031 441 I N -0.138 120.437 120.570 0.008 0.000 3.062 441 I HA 0.896 5.066 4.170 0.000 0.000 0.316 441 I C 0.486 176.609 176.117 0.009 0.000 1.041 441 I CA -0.428 60.877 61.300 0.009 0.000 1.069 441 I CB 1.372 39.378 38.000 0.010 0.000 1.300 441 I HN 0.559 nan 8.210 nan 0.000 0.518 442 V N 0.323 120.243 119.914 0.010 0.000 3.204 442 V HA 0.686 4.806 4.120 0.000 0.000 0.308 442 V C 1.536 177.635 176.094 0.010 0.000 1.324 442 V CA -0.083 62.223 62.300 0.009 0.000 1.042 442 V CB 0.920 32.749 31.823 0.010 0.000 1.167 442 V HN 1.149 nan 8.190 nan 0.000 0.478 443 K N -0.625 119.780 120.400 0.008 0.000 2.546 443 K HA 0.574 4.894 4.320 0.000 0.000 0.198 443 K C 0.344 176.951 176.600 0.011 0.000 1.028 443 K CA 1.015 57.306 56.287 0.007 0.000 1.150 443 K CB -0.955 31.547 32.500 0.004 0.000 0.876 443 K HN 0.981 nan 8.250 nan 0.000 0.508 444 E N -0.359 119.850 120.200 0.016 0.000 2.256 444 E HA 0.640 4.990 4.350 0.000 0.000 0.267 444 E C -0.338 176.276 176.600 0.024 0.000 0.892 444 E CA -0.366 56.048 56.400 0.023 0.000 0.775 444 E CB 0.850 30.567 29.700 0.029 0.000 1.207 444 E HN 0.685 nan 8.360 nan 0.000 0.420 445 K N 0.411 120.828 120.400 0.028 0.000 2.248 445 K HA 0.718 5.038 4.320 0.000 0.000 0.281 445 K C 0.048 176.669 176.600 0.036 0.000 1.054 445 K CA 0.077 56.381 56.287 0.028 0.000 0.903 445 K CB 0.477 32.993 32.500 0.026 0.000 1.077 445 K HN 1.288 nan 8.250 nan 0.000 0.474 446 E N 2.070 122.290 120.200 0.032 0.000 2.224 446 E HA 0.615 4.965 4.350 0.000 0.000 0.265 446 E C -0.644 175.976 176.600 0.033 0.000 0.878 446 E CA -0.531 55.891 56.400 0.036 0.000 0.759 446 E CB 1.265 30.985 29.700 0.033 0.000 1.164 446 E HN 0.941 nan 8.360 nan 0.000 0.414 447 E N 1.014 121.237 120.200 0.039 0.000 2.291 447 E HA 0.345 4.696 4.350 0.000 0.000 0.276 447 E C -0.610 176.014 176.600 0.039 0.000 0.896 447 E CA -0.853 55.568 56.400 0.035 0.000 0.774 447 E CB 1.409 31.129 29.700 0.034 0.000 1.227 447 E HN 0.416 nan 8.360 nan 0.000 0.413 448 Q N 2.398 122.217 119.800 0.032 0.000 2.309 448 Q HA 0.771 5.111 4.340 0.000 0.000 0.264 448 Q C -0.359 175.658 176.000 0.029 0.000 1.008 448 Q CA -0.974 54.847 55.803 0.031 0.000 0.853 448 Q CB 2.261 31.014 28.738 0.025 0.000 1.314 448 Q HN 0.668 nan 8.270 nan 0.000 0.448 449 G N 0.290 109.108 108.800 0.030 0.000 2.537 449 G HA2 0.608 4.568 3.960 0.000 0.000 0.308 449 G HA3 0.608 4.568 3.960 0.000 0.000 0.308 449 G C -1.304 173.608 174.900 0.020 0.000 1.237 449 G CA -0.700 44.415 45.100 0.026 0.000 0.968 449 G HN 0.402 nan 8.290 nan 0.000 0.481 450 V N -0.085 119.839 119.914 0.016 0.000 2.588 450 V HA 0.858 4.978 4.120 0.000 0.000 0.304 450 V C 0.054 176.153 176.094 0.008 0.000 1.042 450 V CA -0.687 61.620 62.300 0.011 0.000 0.877 450 V CB 1.141 32.970 31.823 0.010 0.000 0.996 450 V HN 1.205 nan 8.190 nan 0.000 0.425 451 K N 3.113 123.516 120.400 0.005 0.000 2.482 451 K HA 0.747 5.067 4.320 0.000 0.000 0.251 451 K C 0.037 176.638 176.600 0.001 0.000 0.936 451 K CA -0.567 55.720 56.287 0.000 0.000 0.791 451 K CB 1.209 33.703 32.500 -0.010 0.000 1.213 451 K HN 0.839 nan 8.250 nan 0.000 0.428 452 I N 1.072 121.644 120.570 0.003 0.000 6.332 452 I HA -0.352 3.818 4.170 0.000 0.000 0.126 452 I C 0.903 177.024 176.117 0.006 0.000 1.783 452 I CA 1.233 62.536 61.300 0.005 0.000 2.232 452 I CB -1.755 36.248 38.000 0.005 0.000 3.392 452 I HN 1.135 nan 8.210 nan 0.000 0.225 453 S N -1.983 113.720 115.700 0.005 0.000 3.018 453 S HA -0.238 4.232 4.470 0.000 0.000 0.274 453 S C 0.470 175.072 174.600 0.003 0.000 1.300 453 S CA 1.632 59.835 58.200 0.004 0.000 1.179 453 S CB -1.107 62.095 63.200 0.004 0.000 1.427 453 S HN 1.231 nan 8.310 nan 0.000 0.668 454 M N 1.317 120.920 119.600 0.005 0.000 2.144 454 M HA 0.752 5.232 4.480 0.000 0.000 0.356 454 M C 0.030 176.334 176.300 0.006 0.000 1.217 454 M CA -0.169 55.134 55.300 0.005 0.000 1.087 454 M CB 0.942 33.549 32.600 0.011 0.000 1.609 454 M HN 0.318 nan 8.290 nan 0.000 0.467 455 V N 4.094 124.011 119.914 0.004 0.000 2.432 455 V HA 0.391 4.511 4.120 0.000 0.000 0.275 455 V C 0.094 176.196 176.094 0.012 0.000 1.043 455 V CA -0.498 61.806 62.300 0.007 0.000 0.925 455 V CB 0.883 32.709 31.823 0.004 0.000 0.985 455 V HN 1.053 nan 8.190 nan 0.000 0.466 456 E N 5.313 125.524 120.200 0.019 0.000 2.195 456 E HA 0.680 5.030 4.350 0.000 0.000 0.271 456 E C -1.167 175.454 176.600 0.034 0.000 0.923 456 E CA -0.588 55.830 56.400 0.029 0.000 0.790 456 E CB 2.574 32.293 29.700 0.032 0.000 1.155 456 E HN 0.542 nan 8.360 nan 0.000 0.402 457 I N 1.761 122.355 120.570 0.040 0.000 2.439 457 I HA 0.214 4.384 4.170 0.000 0.000 0.285 457 I C -0.587 175.569 176.117 0.064 0.000 1.021 457 I CA -0.699 60.628 61.300 0.044 0.000 1.091 457 I CB 2.080 40.099 38.000 0.032 0.000 1.242 457 I HN 0.368 nan 8.210 nan 0.000 0.439 458 T N 4.621 119.219 114.554 0.073 0.000 2.794 458 T HA 0.167 4.517 4.350 0.000 0.000 0.304 458 T C -0.053 174.698 174.700 0.085 0.000 0.973 458 T CA -0.296 61.863 62.100 0.098 0.000 0.972 458 T CB 0.326 69.252 68.868 0.097 0.000 0.952 458 T HN 0.394 nan 8.240 nan 0.000 0.509 459 E N 3.327 123.585 120.200 0.096 0.000 2.073 459 E HA 0.163 4.513 4.350 0.000 0.000 0.269 459 E C -0.678 175.981 176.600 0.099 0.000 0.917 459 E CA -0.545 55.905 56.400 0.082 0.000 0.757 459 E CB 0.980 30.724 29.700 0.072 0.000 1.111 459 E HN 0.659 nan 8.360 nan 0.000 0.410 460 E N 2.866 123.114 120.200 0.080 0.000 2.035 460 E HA 0.457 4.807 4.350 0.000 0.000 0.271 460 E C -0.541 176.096 176.600 0.062 0.000 0.953 460 E CA -0.618 55.829 56.400 0.077 0.000 0.777 460 E CB 0.709 30.444 29.700 0.058 0.000 1.104 460 E HN 0.506 nan 8.360 nan 0.000 0.408 461 G N 3.347 112.190 108.800 0.071 0.000 2.327 461 G HA2 0.525 4.485 3.960 0.000 0.000 0.302 461 G HA3 0.525 4.485 3.960 0.000 0.000 0.302 461 G C -0.224 174.698 174.900 0.038 0.000 1.113 461 G CA -0.231 44.901 45.100 0.054 0.000 0.921 461 G HN 0.654 nan 8.290 nan 0.000 0.425 462 A N 2.167 125.000 122.820 0.022 0.000 2.304 462 A HA 0.650 4.970 4.320 0.000 0.000 0.271 462 A C 1.558 179.139 177.584 -0.005 0.000 1.091 462 A CA 0.609 52.651 52.037 0.008 0.000 0.812 462 A CB 0.165 19.168 19.000 0.005 0.000 1.056 462 A HN 1.158 nan 8.150 nan 0.000 0.489 463 E N 0.311 120.500 120.200 -0.018 0.000 2.187 463 E HA -0.154 4.196 4.350 0.000 0.000 0.199 463 E C 2.059 178.640 176.600 -0.033 0.000 1.004 463 E CA 2.821 59.200 56.400 -0.036 0.000 0.813 463 E CB -1.050 28.627 29.700 -0.038 0.000 0.736 463 E HN 1.303 nan 8.360 nan 0.000 0.468 464 A N 0.618 123.426 122.820 -0.020 0.000 1.840 464 A HA 0.232 4.552 4.320 0.000 0.000 0.214 464 A C 2.839 180.415 177.584 -0.013 0.000 1.198 464 A CA 2.850 54.877 52.037 -0.016 0.000 0.608 464 A CB -1.019 17.975 19.000 -0.010 0.000 0.839 464 A HN 1.325 nan 8.150 nan 0.000 0.443 465 I N -0.154 120.413 120.570 -0.005 0.000 2.181 465 I HA -0.147 4.023 4.170 0.000 0.000 0.247 465 I C 2.710 178.825 176.117 -0.003 0.000 1.081 465 I CA 2.822 64.123 61.300 0.001 0.000 1.340 465 I CB -2.179 35.828 38.000 0.011 0.000 1.036 465 I HN 0.464 nan 8.210 nan 0.000 0.417 466 G N 0.736 109.529 108.800 -0.013 0.000 2.553 466 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 466 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 466 G C 1.620 176.504 174.900 -0.026 0.000 1.195 466 G CA 0.916 46.000 45.100 -0.026 0.000 0.779 466 G HN 0.582 nan 8.290 nan 0.000 0.577 467 K N 1.055 121.438 120.400 -0.030 0.000 2.444 467 K HA -0.090 4.230 4.320 0.000 0.000 0.200 467 K C 2.167 178.759 176.600 -0.013 0.000 1.045 467 K CA 1.763 58.036 56.287 -0.024 0.000 0.934 467 K CB -0.676 31.811 32.500 -0.022 0.000 0.756 467 K HN 0.576 nan 8.250 nan 0.000 0.477 468 K N 1.084 121.480 120.400 -0.008 0.000 2.323 468 K HA 0.146 4.466 4.320 0.000 0.000 0.232 468 K C 2.327 178.928 176.600 0.002 0.000 1.068 468 K CA 1.060 57.346 56.287 -0.002 0.000 0.892 468 K CB -1.019 31.482 32.500 0.001 0.000 1.207 468 K HN 0.105 nan 8.250 nan 0.000 0.456 469 K N 0.312 120.716 120.400 0.007 0.000 2.008 469 K HA 0.140 4.460 4.320 0.000 0.000 0.226 469 K C 1.824 178.431 176.600 0.012 0.000 0.994 469 K CA 1.768 58.063 56.287 0.013 0.000 1.069 469 K CB -1.469 31.043 32.500 0.020 0.000 0.760 469 K HN 1.020 nan 8.250 nan 0.000 0.465 470 G N 0.733 109.544 108.800 0.018 0.000 4.637 470 G HA2 0.407 4.367 3.960 0.000 0.000 0.308 470 G HA3 0.407 4.367 3.960 0.000 0.000 0.308 470 G C 0.189 175.083 174.900 -0.010 0.000 1.377 470 G CA 0.303 45.410 45.100 0.011 0.000 1.176 470 G HN 0.712 nan 8.290 nan 0.000 0.601 471 R N -1.411 119.083 120.500 -0.010 0.000 3.404 471 R HA -0.286 4.054 4.340 0.000 0.000 0.232 471 R C -0.955 175.327 176.300 -0.031 0.000 0.972 471 R CA 1.100 57.185 56.100 -0.025 0.000 0.654 471 R CB -2.373 27.923 30.300 -0.008 0.000 1.074 471 R HN 0.395 nan 8.270 nan 0.000 0.495 472 Y N -0.670 119.522 120.300 -0.181 0.000 2.361 472 Y HA 0.355 4.905 4.550 0.000 0.000 0.328 472 Y C -0.240 175.640 175.900 -0.034 0.000 1.044 472 Y CA -1.066 56.938 58.100 -0.160 0.000 1.085 472 Y CB 2.185 40.416 38.460 -0.382 0.000 1.194 472 Y HN 0.107 nan 8.280 nan 0.000 0.438 473 V N 1.780 121.678 119.914 -0.027 0.000 2.334 473 V HA 1.058 5.178 4.120 0.000 0.000 0.267 473 V C -0.134 176.020 176.094 0.100 0.000 1.040 473 V CA 0.985 63.299 62.300 0.023 0.000 0.866 473 V CB -0.034 31.756 31.823 -0.054 0.000 1.019 473 V HN 1.081 nan 8.190 nan 0.000 0.468 474 T N 3.664 118.300 114.554 0.136 0.000 2.686 474 T HA 0.587 4.937 4.350 0.000 0.000 0.289 474 T C -1.050 173.744 174.700 0.157 0.000 1.783 474 T CA -0.372 61.819 62.100 0.152 0.000 0.966 474 T CB 0.246 69.248 68.868 0.222 0.000 2.034 474 T HN 0.990 nan 8.240 nan 0.000 0.436 475 L N 1.844 123.189 121.223 0.204 0.000 2.280 475 L HA 0.725 5.065 4.340 0.000 0.000 0.287 475 L C -0.756 176.312 176.870 0.329 0.000 1.023 475 L CA -0.380 54.601 54.840 0.234 0.000 0.819 475 L CB 1.084 43.262 42.059 0.199 0.000 1.212 475 L HN 0.680 nan 8.230 nan 0.000 0.420 476 E N 2.503 122.835 120.200 0.221 0.000 2.101 476 E HA 0.310 4.660 4.350 0.000 0.000 0.260 476 E C -0.856 175.813 176.600 0.116 0.000 0.897 476 E CA -0.073 56.417 56.400 0.150 0.000 0.744 476 E CB 1.157 30.929 29.700 0.121 0.000 1.140 476 E HN 0.497 nan 8.360 nan 0.000 0.419 477 S N 2.842 118.590 115.700 0.081 0.000 2.475 477 S HA 0.404 4.874 4.470 0.000 0.000 0.281 477 S C -0.452 174.148 174.600 -0.001 0.000 1.198 477 S CA -0.626 57.617 58.200 0.073 0.000 1.063 477 S CB 0.425 63.708 63.200 0.139 0.000 0.972 477 S HN 0.231 nan 8.310 nan 0.000 0.486 478 V N 4.608 124.536 119.914 0.023 0.000 2.448 478 V HA 0.725 4.845 4.120 0.000 0.000 0.295 478 V C 0.763 176.865 176.094 0.014 0.000 1.025 478 V CA -0.583 61.719 62.300 0.005 0.000 0.859 478 V CB 1.548 33.372 31.823 0.002 0.000 0.988 478 V HN 0.984 nan 8.190 nan 0.000 0.431 479 G N 4.330 113.135 108.800 0.009 0.000 2.470 479 G HA2 0.738 4.698 3.960 0.000 0.000 0.320 479 G HA3 0.738 4.698 3.960 0.000 0.000 0.320 479 G C -1.142 173.746 174.900 -0.021 0.000 1.245 479 G CA -0.486 44.622 45.100 0.013 0.000 0.935 479 G HN 0.782 nan 8.290 nan 0.000 0.476 480 I N 1.215 121.774 120.570 -0.018 0.000 2.498 480 I HA 0.934 5.104 4.170 0.000 0.000 0.290 480 I C -0.014 176.087 176.117 -0.025 0.000 1.032 480 I CA -0.800 60.481 61.300 -0.032 0.000 1.073 480 I CB 1.596 39.579 38.000 -0.029 0.000 1.251 480 I HN 0.811 nan 8.210 nan 0.000 0.426 481 R N 3.653 124.132 120.500 -0.035 0.000 3.132 481 R HA 0.895 5.235 4.340 0.000 0.000 0.257 481 R C -1.107 175.174 176.300 -0.031 0.000 1.203 481 R CA 0.036 56.121 56.100 -0.025 0.000 1.008 481 R CB 0.080 30.369 30.300 -0.018 0.000 1.378 481 R HN 0.815 nan 8.270 nan 0.000 0.448 482 E N -0.215 119.974 120.200 -0.018 0.000 2.207 482 E HA 0.522 4.872 4.350 0.000 0.000 0.250 482 E C 0.244 176.850 176.600 0.010 0.000 0.890 482 E CA 0.012 56.403 56.400 -0.015 0.000 0.749 482 E CB 0.828 30.524 29.700 -0.007 0.000 1.193 482 E HN 1.419 nan 8.360 nan 0.000 0.423 483 Q N 1.252 121.060 119.800 0.013 0.000 2.239 483 Q HA 0.173 4.513 4.340 0.000 0.000 0.219 483 Q C 0.649 176.750 176.000 0.168 0.000 0.901 483 Q CA 0.756 56.595 55.803 0.060 0.000 0.949 483 Q CB -0.593 28.170 28.738 0.043 0.000 1.038 483 Q HN 0.699 nan 8.270 nan 0.000 0.458 484 D N 0.007 120.507 120.400 0.168 0.000 2.121 484 D HA -0.107 4.533 4.640 0.000 0.000 0.209 484 D C 2.256 178.661 176.300 0.175 0.000 0.981 484 D CA 2.454 56.641 54.000 0.312 0.000 0.875 484 D CB -0.701 40.216 40.800 0.196 0.000 1.016 484 D HN 0.596 nan 8.370 nan 0.000 0.452 485 T N -0.975 113.636 114.554 0.094 0.000 2.504 485 T HA -0.010 4.340 4.350 0.000 0.000 0.243 485 T C 0.773 175.489 174.700 0.027 0.000 1.206 485 T CA 1.147 63.275 62.100 0.046 0.000 1.356 485 T CB -0.336 68.551 68.868 0.033 0.000 0.910 485 T HN 0.525 nan 8.240 nan 0.000 0.393 486 E N -1.746 118.468 120.200 0.023 0.000 2.337 486 E HA 0.266 4.616 4.350 0.000 0.000 0.271 486 E C -0.391 176.217 176.600 0.012 0.000 1.276 486 E CA -0.791 55.617 56.400 0.014 0.000 0.937 486 E CB -0.226 29.475 29.700 0.002 0.000 1.396 486 E HN 0.153 nan 8.360 nan 0.000 0.394 487 K N -2.564 117.842 120.400 0.010 0.000 3.518 487 K HA -0.352 3.968 4.320 0.000 0.000 0.287 487 K C 1.640 178.248 176.600 0.013 0.000 0.935 487 K CA 3.288 59.582 56.287 0.011 0.000 1.201 487 K CB -1.963 30.542 32.500 0.008 0.000 1.453 487 K HN 0.770 nan 8.250 nan 0.000 0.443 488 Q N 0.939 120.747 119.800 0.013 0.000 2.280 488 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 488 Q C 1.408 177.415 176.000 0.013 0.000 0.890 488 Q CA 0.919 56.730 55.803 0.013 0.000 0.947 488 Q CB -0.347 28.398 28.738 0.011 0.000 1.081 488 Q HN 0.677 nan 8.270 nan 0.000 0.502 489 E N 0.088 120.296 120.200 0.013 0.000 2.307 489 E HA -0.135 4.215 4.350 0.000 0.000 0.195 489 E C 1.530 178.139 176.600 0.014 0.000 0.975 489 E CA 0.794 57.200 56.400 0.010 0.000 0.878 489 E CB -0.097 29.609 29.700 0.011 0.000 0.845 489 E HN 0.794 nan 8.360 nan 0.000 0.488 490 E N 1.511 121.723 120.200 0.019 0.000 2.333 490 E HA -0.097 4.253 4.350 0.000 0.000 0.198 490 E C 1.901 178.521 176.600 0.033 0.000 1.007 490 E CA 0.885 57.301 56.400 0.028 0.000 0.845 490 E CB -0.073 29.642 29.700 0.025 0.000 0.766 490 E HN 0.298 nan 8.360 nan 0.000 0.507 491 A N 2.028 124.863 122.820 0.025 0.000 1.872 491 A HA -0.082 4.238 4.320 0.000 0.000 0.214 491 A C 2.260 179.863 177.584 0.031 0.000 1.187 491 A CA 1.349 53.401 52.037 0.024 0.000 0.614 491 A CB -0.530 18.480 19.000 0.016 0.000 0.826 491 A HN 0.375 nan 8.150 nan 0.000 0.442 492 M N -0.413 119.203 119.600 0.027 0.000 2.213 492 M HA -0.177 4.303 4.480 0.000 0.000 0.263 492 M C 1.972 178.324 176.300 0.086 0.000 1.062 492 M CA 2.276 57.596 55.300 0.034 0.000 1.105 492 M CB -0.203 32.395 32.600 -0.003 0.000 1.385 492 M HN 0.605 nan 8.290 nan 0.000 0.417 493 E N 0.343 120.593 120.200 0.083 0.000 2.031 493 E HA -0.305 4.045 4.350 0.000 0.000 0.193 493 E C 1.876 178.571 176.600 0.158 0.000 0.994 493 E CA 1.905 58.395 56.400 0.149 0.000 0.800 493 E CB -0.233 29.526 29.700 0.098 0.000 0.752 493 E HN 0.749 nan 8.360 nan 0.000 0.447 494 E N -0.113 120.138 120.200 0.084 0.000 2.038 494 E HA -0.188 4.162 4.350 0.000 0.000 0.195 494 E C 2.116 178.728 176.600 0.021 0.000 1.000 494 E CA 1.629 58.057 56.400 0.047 0.000 0.803 494 E CB 0.042 29.759 29.700 0.028 0.000 0.750 494 E HN 0.163 nan 8.360 nan 0.000 0.448 495 V N 0.837 120.770 119.914 0.031 0.000 2.515 495 V HA -0.192 3.928 4.120 0.000 0.000 0.250 495 V C 2.062 178.178 176.094 0.037 0.000 1.058 495 V CA 1.661 63.960 62.300 -0.001 0.000 1.064 495 V CB -0.672 31.158 31.823 0.012 0.000 0.675 495 V HN 0.375 nan 8.190 nan 0.000 0.461 496 F N 1.908 121.827 119.950 -0.052 0.000 2.102 496 F HA -0.142 4.385 4.527 0.000 0.000 0.298 496 F C 2.259 178.037 175.800 -0.038 0.000 1.105 496 F CA 1.358 59.331 58.000 -0.045 0.000 1.239 496 F CB -0.780 38.202 39.000 -0.031 0.000 0.991 496 F HN 0.087 nan 8.300 nan 0.000 0.474 497 A N 0.491 123.215 122.820 -0.160 0.000 1.902 497 A HA -0.233 4.087 4.320 0.000 0.000 0.217 497 A C 2.378 179.830 177.584 -0.219 0.000 1.181 497 A CA 1.911 53.801 52.037 -0.245 0.000 0.623 497 A CB -0.920 18.043 19.000 -0.061 0.000 0.818 497 A HN 0.495 nan 8.150 nan 0.000 0.443 498 K N -0.572 119.698 120.400 -0.217 0.000 1.978 498 K HA -0.215 4.106 4.320 0.000 0.000 0.214 498 K C 1.852 178.154 176.600 -0.497 0.000 1.049 498 K CA 1.707 57.743 56.287 -0.419 0.000 0.939 498 K CB -0.240 31.991 32.500 -0.448 0.000 0.721 498 K HN 0.288 nan 8.250 nan 0.000 0.441 499 E N 1.047 121.062 120.200 -0.307 0.000 2.171 499 E HA -0.207 4.143 4.350 0.000 0.000 0.197 499 E C 1.942 178.557 176.600 0.024 0.000 0.997 499 E CA 0.819 57.148 56.400 -0.117 0.000 0.810 499 E CB -0.207 29.481 29.700 -0.021 0.000 0.738 499 E HN 0.420 nan 8.360 nan 0.000 0.467 500 L N 0.360 121.507 121.223 -0.128 0.000 2.049 500 L HA -0.142 4.198 4.340 0.000 0.000 0.203 500 L C 2.226 179.162 176.870 0.111 0.000 1.074 500 L CA 1.121 55.914 54.840 -0.078 0.000 0.749 500 L CB -0.241 41.569 42.059 -0.415 0.000 0.907 500 L HN 0.116 nan 8.230 nan 0.000 0.439 501 N N -0.095 118.660 118.700 0.091 0.000 2.011 501 N HA -0.296 4.444 4.740 0.000 0.000 0.199 501 N C 1.758 177.459 175.510 0.319 0.000 1.047 501 N CA 2.203 55.377 53.050 0.207 0.000 0.863 501 N CB -0.290 38.361 38.487 0.274 0.000 1.056 501 N HN 0.139 nan 8.380 nan 0.000 0.427 502 F N 0.033 120.004 119.950 0.034 0.000 2.115 502 F HA -0.143 4.384 4.527 0.000 0.000 0.300 502 F C 2.174 178.002 175.800 0.048 0.000 1.092 502 F CA 0.872 58.891 58.000 0.033 0.000 1.245 502 F CB -1.309 37.716 39.000 0.042 0.000 0.995 502 F HN 0.116 nan 8.300 nan 0.000 0.481 503 F N 0.285 120.341 119.950 0.177 0.000 2.216 503 F HA -0.163 4.364 4.527 0.000 0.000 0.300 503 F C 2.175 178.002 175.800 0.044 0.000 1.085 503 F CA 1.241 59.295 58.000 0.090 0.000 1.326 503 F CB -0.361 38.679 39.000 0.066 0.000 1.027 503 F HN -0.107 nan 8.300 nan 0.000 0.497 504 I N -0.360 120.325 120.570 0.192 0.000 2.333 504 I HA -0.246 3.924 4.170 0.000 0.000 0.246 504 I C 2.306 178.365 176.117 -0.095 0.000 1.106 504 I CA 0.995 62.326 61.300 0.053 0.000 1.411 504 I CB -0.502 37.541 38.000 0.072 0.000 1.082 504 I HN 0.002 nan 8.210 nan 0.000 0.420 505 K N 0.608 120.968 120.400 -0.067 0.000 1.991 505 K HA -0.227 4.093 4.320 0.000 0.000 0.212 505 K C 2.335 178.842 176.600 -0.155 0.000 1.049 505 K CA 2.001 58.218 56.287 -0.117 0.000 0.932 505 K CB -0.446 31.978 32.500 -0.126 0.000 0.717 505 K HN 0.161 nan 8.250 nan 0.000 0.441 506 S N 1.334 116.930 115.700 -0.174 0.000 2.400 506 S HA -0.181 4.289 4.470 0.000 0.000 0.234 506 S C 1.779 176.231 174.600 -0.246 0.000 1.049 506 S CA 1.163 59.234 58.200 -0.216 0.000 1.039 506 S CB -0.246 62.785 63.200 -0.280 0.000 0.856 506 S HN 0.313 nan 8.310 nan 0.000 0.465 507 L N 1.506 122.556 121.223 -0.288 0.000 2.622 507 L HA 0.072 4.412 4.340 0.000 0.000 0.233 507 L C 0.751 177.516 176.870 -0.174 0.000 1.156 507 L CA 0.434 55.132 54.840 -0.237 0.000 0.866 507 L CB -0.571 41.366 42.059 -0.203 0.000 0.980 507 L HN 0.508 nan 8.230 nan 0.000 0.448 508 N N 1.321 119.920 118.700 -0.167 0.000 2.648 508 N HA -0.203 4.537 4.740 0.000 0.000 0.265 508 N C -0.767 174.643 175.510 -0.166 0.000 1.100 508 N CA 0.428 53.393 53.050 -0.141 0.000 0.715 508 N CB -0.854 37.567 38.487 -0.109 0.000 0.881 508 N HN 0.280 nan 8.380 nan 0.000 0.548 509 I N 2.330 122.773 120.570 -0.211 0.000 2.436 509 I HA 0.360 4.530 4.170 0.000 0.000 0.289 509 I C -1.802 174.181 176.117 -0.223 0.000 1.010 509 I CA -1.770 59.348 61.300 -0.304 0.000 1.098 509 I CB 1.958 39.611 38.000 -0.579 0.000 1.266 509 I HN 0.056 nan 8.210 nan 0.000 0.434 510 P HA -0.009 nan 4.420 nan 0.000 0.265 510 P C -0.201 177.065 177.300 -0.057 0.000 1.187 510 P CA 0.100 63.150 63.100 -0.084 0.000 0.766 510 P CB 1.122 32.795 31.700 -0.045 0.000 0.820 511 D N 0.733 121.119 120.400 -0.023 0.000 2.106 511 D HA -0.144 4.497 4.640 0.000 0.000 0.191 511 D C 0.258 176.592 176.300 0.056 0.000 0.997 511 D CA 1.633 55.642 54.000 0.014 0.000 0.834 511 D CB -0.247 40.561 40.800 0.014 0.000 0.956 511 D HN 0.410 nan 8.370 nan 0.000 0.448 512 D N -0.059 120.376 120.400 0.059 0.000 2.781 512 D HA 0.447 5.087 4.640 0.000 0.000 0.254 512 D C -0.842 175.502 176.300 0.073 0.000 1.213 512 D CA -0.075 53.977 54.000 0.086 0.000 0.994 512 D CB 0.220 41.089 40.800 0.114 0.000 1.019 512 D HN 0.020 nan 8.370 nan 0.000 0.514 513 A N 0.551 123.433 122.820 0.104 0.000 2.305 513 A HA 0.509 4.829 4.320 0.000 0.000 0.322 513 A C 0.515 178.234 177.584 0.226 0.000 1.187 513 A CA -0.604 51.528 52.037 0.158 0.000 0.825 513 A CB 1.184 20.251 19.000 0.112 0.000 1.164 513 A HN 0.203 nan 8.150 nan 0.000 0.498 514 S N 0.340 116.121 115.700 0.135 0.000 2.549 514 S HA 0.263 4.733 4.470 0.000 0.000 0.286 514 S C -0.143 174.429 174.600 -0.046 0.000 1.314 514 S CA -0.074 58.126 58.200 -0.001 0.000 1.062 514 S CB -0.196 62.992 63.200 -0.019 0.000 0.865 514 S HN 1.141 nan 8.310 nan 0.000 0.498 515 C N 6.448 125.617 119.300 -0.220 0.000 2.498 515 C HA 0.760 5.220 4.460 0.000 0.000 0.316 515 C C -0.938 173.856 174.990 -0.327 0.000 1.209 515 C CA -0.870 57.861 59.018 -0.478 0.000 1.518 515 C CB 0.635 28.075 27.740 -0.499 0.000 2.147 515 C HN 0.881 nan 8.230 nan 0.000 0.483 516 L N 6.955 127.969 121.223 -0.348 0.000 2.342 516 L HA 0.668 5.008 4.340 0.000 0.000 0.276 516 L C -0.733 176.027 176.870 -0.183 0.000 0.997 516 L CA -0.016 54.706 54.840 -0.198 0.000 0.838 516 L CB 1.582 43.563 42.059 -0.129 0.000 1.224 516 L HN 0.538 nan 8.230 nan 0.000 0.416 517 V N 6.254 126.089 119.914 -0.132 0.000 2.348 517 V HA 0.384 4.504 4.120 0.000 0.000 0.270 517 V C 0.016 176.073 176.094 -0.061 0.000 1.037 517 V CA -0.570 61.673 62.300 -0.095 0.000 0.872 517 V CB 1.357 33.137 31.823 -0.073 0.000 1.002 517 V HN 0.511 nan 8.190 nan 0.000 0.464 518 V N 4.160 124.043 119.914 -0.050 0.000 2.439 518 V HA 0.617 4.737 4.120 0.000 0.000 0.282 518 V C 0.869 176.946 176.094 -0.028 0.000 1.039 518 V CA -0.256 62.024 62.300 -0.033 0.000 0.913 518 V CB 1.708 33.517 31.823 -0.023 0.000 0.983 518 V HN 0.923 nan 8.190 nan 0.000 0.460 519 G N 5.421 114.206 108.800 -0.024 0.000 2.468 519 G HA2 0.596 4.556 3.960 0.000 0.000 0.320 519 G HA3 0.596 4.556 3.960 0.000 0.000 0.320 519 G C -0.646 174.241 174.900 -0.022 0.000 1.137 519 G CA -0.480 44.606 45.100 -0.023 0.000 0.984 519 G HN 0.593 nan 8.290 nan 0.000 0.462 520 L N 2.206 123.413 121.223 -0.026 0.000 2.350 520 L HA 0.790 5.130 4.340 0.000 0.000 0.275 520 L C 0.865 177.720 176.870 -0.025 0.000 1.099 520 L CA -0.063 54.762 54.840 -0.025 0.000 0.808 520 L CB 1.351 43.391 42.059 -0.032 0.000 1.149 520 L HN 0.771 nan 8.230 nan 0.000 0.442 521 G N 1.964 110.752 108.800 -0.021 0.000 2.326 521 G HA2 -0.025 3.935 3.960 0.000 0.000 0.413 521 G HA3 -0.025 3.935 3.960 0.000 0.000 0.413 521 G C -2.023 172.867 174.900 -0.015 0.000 1.444 521 G CA -0.917 44.171 45.100 -0.020 0.000 1.002 521 G HN 0.625 nan 8.290 nan 0.000 0.649 522 N N -0.011 118.681 118.700 -0.014 0.000 2.407 522 N HA 0.495 5.235 4.740 0.000 0.000 0.277 522 N C 1.392 176.895 175.510 -0.011 0.000 0.995 522 N CA -0.920 52.123 53.050 -0.011 0.000 0.903 522 N CB 1.506 39.987 38.487 -0.009 0.000 1.218 522 N HN 0.441 nan 8.380 nan 0.000 0.487 523 L N 1.567 122.783 121.223 -0.011 0.000 2.349 523 L HA -0.166 4.174 4.340 0.000 0.000 0.220 523 L C 1.637 178.502 176.870 -0.009 0.000 1.130 523 L CA 0.840 55.674 54.840 -0.010 0.000 0.791 523 L CB -0.265 41.788 42.059 -0.011 0.000 0.918 523 L HN 0.573 nan 8.230 nan 0.000 0.444 524 S N -0.794 114.902 115.700 -0.008 0.000 2.335 524 S HA -0.063 4.407 4.470 0.000 0.000 0.216 524 S C 0.915 175.511 174.600 -0.006 0.000 1.032 524 S CA 0.402 58.598 58.200 -0.007 0.000 1.000 524 S CB -0.168 63.028 63.200 -0.006 0.000 0.928 524 S HN 0.109 nan 8.310 nan 0.000 0.434 525 V N 3.661 123.571 119.914 -0.007 0.000 2.381 525 V HA 0.082 4.203 4.120 0.000 0.000 0.257 525 V C 1.337 177.428 176.094 -0.005 0.000 1.057 525 V CA -0.031 62.265 62.300 -0.006 0.000 1.013 525 V CB -0.197 31.621 31.823 -0.008 0.000 1.069 525 V HN 0.466 nan 8.190 nan 0.000 0.484 526 T N 6.612 121.164 114.554 -0.002 0.000 2.602 526 T HA -0.183 4.167 4.350 0.000 0.000 0.264 526 T C -0.126 174.576 174.700 0.003 0.000 1.085 526 T CA 2.466 64.567 62.100 0.001 0.000 1.164 526 T CB -1.081 67.791 68.868 0.007 0.000 0.860 526 T HN 0.704 nan 8.240 nan 0.000 0.442 527 P HA 0.074 nan 4.420 nan 0.000 0.242 527 P C 0.126 177.419 177.300 -0.012 0.000 1.197 527 P CA 1.158 64.258 63.100 -0.000 0.000 0.765 527 P CB -0.120 31.579 31.700 -0.002 0.000 0.936 528 D N -0.514 119.878 120.400 -0.013 0.000 2.538 528 D HA 0.269 4.910 4.640 0.000 0.000 0.231 528 D C 0.997 177.286 176.300 -0.017 0.000 1.229 528 D CA -0.255 53.734 54.000 -0.019 0.000 0.828 528 D CB -0.130 40.659 40.800 -0.018 0.000 1.035 528 D HN -0.072 nan 8.370 nan 0.000 0.495 529 A N 0.443 123.255 122.820 -0.013 0.000 2.630 529 A HA 0.203 4.523 4.320 0.000 0.000 0.290 529 A C 1.409 178.984 177.584 -0.015 0.000 1.267 529 A CA -0.346 51.683 52.037 -0.013 0.000 0.950 529 A CB -0.287 18.707 19.000 -0.009 0.000 1.144 529 A HN 0.390 nan 8.150 nan 0.000 0.527 530 L N -0.587 120.624 121.223 -0.020 0.000 2.179 530 L HA 0.054 4.394 4.340 0.000 0.000 0.208 530 L C 1.896 178.749 176.870 -0.028 0.000 1.096 530 L CA 2.340 57.165 54.840 -0.025 0.000 0.779 530 L CB -1.140 40.898 42.059 -0.036 0.000 0.922 530 L HN 0.401 nan 8.230 nan 0.000 0.443 531 G N 0.684 109.467 108.800 -0.028 0.000 2.404 531 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 531 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 531 G C -0.701 174.187 174.900 -0.020 0.000 1.189 531 G CA 0.551 45.635 45.100 -0.026 0.000 0.789 531 G HN 0.333 nan 8.290 nan 0.000 0.533 532 P HA -0.067 nan 4.420 nan 0.000 0.215 532 P C 1.918 179.208 177.300 -0.016 0.000 1.153 532 P CA 1.259 64.349 63.100 -0.017 0.000 0.853 532 P CB 0.053 31.744 31.700 -0.016 0.000 0.788 533 K N -0.648 119.743 120.400 -0.016 0.000 2.147 533 K HA -0.065 4.255 4.320 0.000 0.000 0.205 533 K C 2.014 178.605 176.600 -0.014 0.000 1.049 533 K CA 1.527 57.805 56.287 -0.015 0.000 0.936 533 K CB -0.723 31.769 32.500 -0.014 0.000 0.722 533 K HN 0.088 nan 8.250 nan 0.000 0.446 534 A N 1.090 123.901 122.820 -0.014 0.000 1.840 534 A HA -0.094 4.226 4.320 0.000 0.000 0.214 534 A C 2.414 179.995 177.584 -0.004 0.000 1.198 534 A CA 1.260 53.291 52.037 -0.009 0.000 0.608 534 A CB -0.752 18.241 19.000 -0.012 0.000 0.839 534 A HN 0.041 nan 8.150 nan 0.000 0.443 535 V N 1.085 120.994 119.914 -0.009 0.000 2.453 535 V HA -0.280 3.840 4.120 0.000 0.000 0.252 535 V C 2.321 178.407 176.094 -0.013 0.000 1.068 535 V CA 2.307 64.600 62.300 -0.011 0.000 1.070 535 V CB -0.857 30.956 31.823 -0.017 0.000 0.664 535 V HN 0.586 nan 8.190 nan 0.000 0.461 536 D N 0.522 120.913 120.400 -0.014 0.000 2.190 536 D HA -0.166 4.474 4.640 0.000 0.000 0.200 536 D C 1.550 177.842 176.300 -0.014 0.000 0.992 536 D CA 1.233 55.224 54.000 -0.015 0.000 0.854 536 D CB -0.105 40.686 40.800 -0.015 0.000 0.936 536 D HN 0.493 nan 8.370 nan 0.000 0.462 537 N N 0.116 118.811 118.700 -0.009 0.000 2.214 537 N HA 0.032 4.772 4.740 0.000 0.000 0.214 537 N C 0.348 175.855 175.510 -0.005 0.000 1.132 537 N CA -0.255 52.791 53.050 -0.006 0.000 0.856 537 N CB 0.975 39.461 38.487 -0.001 0.000 1.020 537 N HN 0.183 nan 8.380 nan 0.000 0.509 538 L N 1.015 122.234 121.223 -0.007 0.000 2.452 538 L HA 0.206 4.546 4.340 0.000 0.000 0.267 538 L C 0.040 176.897 176.870 -0.023 0.000 1.188 538 L CA -0.034 54.800 54.840 -0.009 0.000 0.821 538 L CB 0.751 42.803 42.059 -0.013 0.000 1.102 538 L HN 0.020 nan 8.230 nan 0.000 0.470 539 L N 5.050 126.251 121.223 -0.037 0.000 2.259 539 L HA 0.374 4.714 4.340 0.000 0.000 0.288 539 L C -0.635 176.191 176.870 -0.072 0.000 1.051 539 L CA -0.448 54.351 54.840 -0.068 0.000 0.824 539 L CB 0.360 42.351 42.059 -0.113 0.000 1.206 539 L HN 0.466 nan 8.230 nan 0.000 0.429 540 I N 3.685 124.241 120.570 -0.023 0.000 2.474 540 I HA 0.196 4.366 4.170 0.000 0.000 0.287 540 I C 1.222 177.359 176.117 0.033 0.000 1.048 540 I CA 0.179 61.494 61.300 0.025 0.000 1.383 540 I CB 1.336 39.390 38.000 0.090 0.000 1.412 540 I HN 0.653 nan 8.210 nan 0.000 0.531 541 T N 1.521 116.057 114.554 -0.030 0.000 3.028 541 T HA 0.089 4.439 4.350 0.000 0.000 0.262 541 T C 1.550 176.208 174.700 -0.070 0.000 0.916 541 T CA -0.317 61.712 62.100 -0.117 0.000 0.873 541 T CB 0.160 69.004 68.868 -0.040 0.000 1.232 541 T HN 0.530 nan 8.240 nan 0.000 0.529 542 R N 1.687 122.158 120.500 -0.047 0.000 2.115 542 R HA -0.301 4.039 4.340 0.000 0.000 0.239 542 R C 2.376 178.717 176.300 0.069 0.000 1.133 542 R CA 2.841 58.932 56.100 -0.015 0.000 0.935 542 R CB -0.847 29.446 30.300 -0.013 0.000 0.853 542 R HN 0.816 nan 8.270 nan 0.000 0.433 543 H N -0.651 118.458 119.070 0.066 0.000 2.472 543 H HA -0.156 4.400 4.556 0.000 0.000 0.296 543 H C 1.941 177.326 175.328 0.095 0.000 1.120 543 H CA 1.949 58.035 56.048 0.063 0.000 1.250 543 H CB -0.439 29.342 29.762 0.031 0.000 1.366 543 H HN 0.298 nan 8.280 nan 0.000 0.524 544 L N -1.240 119.772 121.223 -0.352 0.000 2.127 544 L HA 0.003 4.343 4.340 0.000 0.000 0.203 544 L C 1.822 178.695 176.870 0.006 0.000 1.080 544 L CA 0.510 55.248 54.840 -0.170 0.000 0.768 544 L CB -0.288 41.626 42.059 -0.241 0.000 0.924 544 L HN 0.204 nan 8.230 nan 0.000 0.444 545 F N 0.423 120.317 119.950 -0.093 0.000 2.333 545 F HA -0.171 4.357 4.527 0.000 0.000 0.300 545 F C 2.417 178.211 175.800 -0.010 0.000 1.083 545 F CA 0.982 58.965 58.000 -0.028 0.000 1.395 545 F CB -0.123 38.869 39.000 -0.013 0.000 1.056 545 F HN 0.096 nan 8.300 nan 0.000 0.529 546 E N 0.052 120.356 120.200 0.172 0.000 2.156 546 E HA 0.029 4.379 4.350 0.000 0.000 0.225 546 E C 2.800 179.443 176.600 0.072 0.000 0.906 546 E CA 0.929 57.395 56.400 0.110 0.000 0.988 546 E CB -1.262 28.498 29.700 0.100 0.000 1.151 546 E HN 0.150 nan 8.360 nan 0.000 0.504 547 L N 1.065 122.333 121.223 0.075 0.000 2.151 547 L HA -0.251 4.089 4.340 0.000 0.000 0.215 547 L C 2.559 179.454 176.870 0.042 0.000 1.084 547 L CA 3.685 58.562 54.840 0.061 0.000 0.764 547 L CB -2.460 39.648 42.059 0.081 0.000 0.891 547 L HN 0.413 nan 8.230 nan 0.000 0.435 548 Q N -2.000 117.819 119.800 0.030 0.000 2.384 548 Q HA 0.400 4.740 4.340 0.000 0.000 0.207 548 Q C 0.419 176.407 176.000 -0.019 0.000 0.904 548 Q CA 1.178 56.982 55.803 0.002 0.000 0.933 548 Q CB -1.473 27.256 28.738 -0.014 0.000 1.077 548 Q HN 1.602 nan 8.270 nan 0.000 0.522 549 P HA 0.033 nan 4.420 nan 0.000 0.014 549 P C 0.002 177.269 177.300 -0.056 0.000 0.563 549 P CA 1.732 64.826 63.100 -0.010 0.000 1.035 549 P CB -2.322 29.384 31.700 0.009 0.000 1.908 550 E N -0.472 119.647 120.200 -0.135 0.000 2.231 550 E HA 0.740 5.090 4.350 0.000 0.000 0.277 550 E C 0.653 177.117 176.600 -0.228 0.000 0.999 550 E CA 0.249 56.545 56.400 -0.174 0.000 0.827 550 E CB 1.222 30.791 29.700 -0.218 0.000 1.101 550 E HN 0.985 nan 8.360 nan 0.000 0.393 551 S N 1.107 116.724 115.700 -0.138 0.000 2.494 551 S HA 0.464 4.934 4.470 0.000 0.000 0.312 551 S C 0.596 175.120 174.600 -0.127 0.000 1.121 551 S CA 0.096 58.247 58.200 -0.083 0.000 1.068 551 S CB -0.852 62.333 63.200 -0.025 0.000 1.141 551 S HN 1.665 nan 8.310 nan 0.000 0.527 552 V N 0.252 120.047 119.914 -0.199 0.000 5.842 552 V HA -0.194 3.926 4.120 0.000 0.000 0.251 552 V C 0.868 176.843 176.094 -0.199 0.000 0.667 552 V CA 1.073 63.300 62.300 -0.122 0.000 0.844 552 V CB -2.744 29.134 31.823 0.091 0.000 0.924 552 V HN 1.302 nan 8.190 nan 0.000 0.443 553 Q N 1.180 120.752 119.800 -0.380 0.000 2.276 553 Q HA 0.423 4.763 4.340 0.000 0.000 0.267 553 Q C 0.962 176.893 176.000 -0.115 0.000 1.135 553 Q CA 1.764 57.450 55.803 -0.195 0.000 0.910 553 Q CB -0.281 28.350 28.738 -0.179 0.000 1.271 553 Q HN 2.366 nan 8.270 nan 0.000 0.417 554 D N 0.789 121.099 120.400 -0.150 0.000 3.369 554 D HA -0.010 4.630 4.640 0.000 0.000 0.217 554 D C 0.978 177.137 176.300 -0.234 0.000 1.532 554 D CA 1.239 55.097 54.000 -0.236 0.000 1.126 554 D CB -1.291 39.261 40.800 -0.414 0.000 0.683 554 D HN 1.907 nan 8.370 nan 0.000 0.827 555 G N -0.476 108.094 108.800 -0.382 0.000 3.636 555 G HA2 0.535 4.495 3.960 0.000 0.000 0.260 555 G HA3 0.535 4.495 3.960 0.000 0.000 0.260 555 G C -0.647 174.203 174.900 -0.083 0.000 1.014 555 G CA 0.165 45.141 45.100 -0.207 0.000 1.797 555 G HN 0.704 nan 8.290 nan 0.000 0.637 556 F N -0.402 119.675 119.950 0.211 0.000 2.565 556 F HA 0.576 5.103 4.527 0.000 0.000 0.313 556 F C 0.354 176.346 175.800 0.321 0.000 1.091 556 F CA -1.875 56.284 58.000 0.266 0.000 0.915 556 F CB 2.050 41.224 39.000 0.290 0.000 1.208 556 F HN 0.146 nan 8.300 nan 0.000 0.453 557 R N 3.580 124.317 120.500 0.395 0.000 2.532 557 R HA 0.534 4.874 4.340 0.000 0.000 0.272 557 R C -2.761 173.427 176.300 -0.187 0.000 1.032 557 R CA -1.798 54.377 56.100 0.125 0.000 1.089 557 R CB 1.462 31.826 30.300 0.106 0.000 1.098 557 R HN 0.266 nan 8.270 nan 0.000 0.526 558 P HA 0.094 nan 4.420 nan 0.000 0.284 558 P C -1.201 175.856 177.300 -0.405 0.000 1.432 558 P CA -0.199 62.331 63.100 -0.951 0.000 0.929 558 P CB 1.292 32.208 31.700 -1.306 0.000 1.158 559 V N 3.640 123.396 119.914 -0.262 0.000 2.604 559 V HA 0.707 4.827 4.120 0.000 0.000 0.305 559 V C -0.534 175.492 176.094 -0.115 0.000 1.043 559 V CA -0.515 61.681 62.300 -0.174 0.000 0.888 559 V CB 2.256 34.000 31.823 -0.132 0.000 0.995 559 V HN 0.643 nan 8.190 nan 0.000 0.429 560 S N 5.018 120.657 115.700 -0.102 0.000 2.542 560 S HA 0.965 5.435 4.470 0.000 0.000 0.293 560 S C -0.589 173.972 174.600 -0.064 0.000 1.089 560 S CA -0.251 57.917 58.200 -0.053 0.000 0.961 560 S CB 1.964 65.139 63.200 -0.041 0.000 1.062 560 S HN 2.024 nan 8.310 nan 0.000 0.483 561 A N 2.355 125.150 122.820 -0.042 0.000 2.414 561 A HA 0.706 5.026 4.320 0.000 0.000 0.286 561 A C -0.352 177.212 177.584 -0.033 0.000 1.073 561 A CA -0.960 51.050 52.037 -0.046 0.000 0.727 561 A CB 0.455 19.429 19.000 -0.043 0.000 1.215 561 A HN 1.279 nan 8.150 nan 0.000 0.430 562 I N -0.182 120.369 120.570 -0.032 0.000 2.822 562 I HA 0.887 5.057 4.170 0.000 0.000 0.312 562 I C -0.662 175.442 176.117 -0.022 0.000 1.011 562 I CA -1.200 60.086 61.300 -0.024 0.000 1.105 562 I CB 2.109 40.097 38.000 -0.021 0.000 1.291 562 I HN 0.413 nan 8.210 nan 0.000 0.474 563 V N 5.452 125.355 119.914 -0.018 0.000 2.516 563 V HA 0.352 4.472 4.120 0.000 0.000 0.271 563 V C -1.715 174.372 176.094 -0.012 0.000 0.992 563 V CA -1.340 60.951 62.300 -0.016 0.000 0.857 563 V CB 1.272 33.085 31.823 -0.017 0.000 1.047 563 V HN 0.848 nan 8.190 nan 0.000 0.455 564 P HA -0.094 nan 4.420 nan 0.000 0.215 564 P C 1.643 178.940 177.300 -0.004 0.000 1.157 564 P CA 2.122 65.220 63.100 -0.004 0.000 0.868 564 P CB 0.105 31.807 31.700 0.003 0.000 0.788 565 G N 1.110 109.906 108.800 -0.006 0.000 2.574 565 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 565 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 565 G C 1.804 176.700 174.900 -0.007 0.000 1.173 565 G CA 2.230 47.327 45.100 -0.006 0.000 0.772 565 G HN 0.348 nan 8.290 nan 0.000 0.585 566 V N -1.430 118.478 119.914 -0.009 0.000 2.794 566 V HA -0.100 4.020 4.120 0.000 0.000 0.260 566 V C 2.486 178.574 176.094 -0.009 0.000 1.103 566 V CA 2.067 64.361 62.300 -0.010 0.000 1.125 566 V CB -0.565 31.250 31.823 -0.012 0.000 0.702 566 V HN 0.408 nan 8.190 nan 0.000 0.494 567 M N 0.617 120.212 119.600 -0.008 0.000 2.630 567 M HA 0.275 4.755 4.480 0.000 0.000 0.254 567 M C 1.377 177.673 176.300 -0.006 0.000 1.092 567 M CA 1.123 56.418 55.300 -0.007 0.000 1.087 567 M CB -0.583 32.014 32.600 -0.006 0.000 1.453 567 M HN 0.805 nan 8.290 nan 0.000 0.509 568 G N 1.382 110.179 108.800 -0.005 0.000 2.527 568 G HA2 -0.285 3.675 3.960 0.000 0.000 0.227 568 G HA3 -0.285 3.675 3.960 0.000 0.000 0.227 568 G C -0.398 174.501 174.900 -0.002 0.000 1.291 568 G CA -0.433 44.665 45.100 -0.004 0.000 0.904 568 G HN 0.343 nan 8.290 nan 0.000 0.577 569 M N 2.552 122.151 119.600 -0.001 0.000 2.077 569 M HA 0.462 4.942 4.480 0.000 0.000 0.348 569 M C 1.667 177.968 176.300 0.001 0.000 1.252 569 M CA 0.508 55.808 55.300 0.001 0.000 1.096 569 M CB 0.667 33.268 32.600 0.001 0.000 1.568 569 M HN 0.904 nan 8.290 nan 0.000 0.456 570 T N -0.027 114.528 114.554 0.003 0.000 3.033 570 T HA 0.349 4.699 4.350 0.000 0.000 0.248 570 T C 1.289 175.991 174.700 0.004 0.000 1.040 570 T CA 0.678 62.780 62.100 0.002 0.000 1.133 570 T CB 0.325 69.194 68.868 0.002 0.000 0.895 570 T HN 0.938 nan 8.240 nan 0.000 0.465 571 G N 1.480 110.285 108.800 0.007 0.000 2.253 571 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 571 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 571 G C -0.006 174.901 174.900 0.012 0.000 0.997 571 G CA -0.244 44.861 45.100 0.009 0.000 0.640 571 G HN 0.604 nan 8.290 nan 0.000 0.496 572 I N 2.038 122.616 120.570 0.013 0.000 2.365 572 I HA 0.338 4.508 4.170 0.000 0.000 0.291 572 I C 0.544 176.675 176.117 0.023 0.000 1.004 572 I CA -0.625 60.687 61.300 0.019 0.000 1.311 572 I CB 1.160 39.170 38.000 0.015 0.000 1.401 572 I HN 0.105 nan 8.210 nan 0.000 0.491 573 E N 3.762 123.981 120.200 0.032 0.000 2.384 573 E HA 0.029 4.379 4.350 0.000 0.000 0.266 573 E C 0.844 177.466 176.600 0.037 0.000 1.012 573 E CA -0.084 56.335 56.400 0.032 0.000 0.901 573 E CB 0.822 30.544 29.700 0.037 0.000 0.967 573 E HN 0.599 nan 8.360 nan 0.000 0.435 574 T N 1.625 116.195 114.554 0.027 0.000 2.620 574 T HA -0.287 4.064 4.350 0.000 0.000 0.267 574 T C 2.031 176.757 174.700 0.043 0.000 1.044 574 T CA 2.035 64.151 62.100 0.026 0.000 1.161 574 T CB -0.346 68.531 68.868 0.015 0.000 0.862 574 T HN 0.649 nan 8.240 nan 0.000 0.438 575 S N 1.758 117.486 115.700 0.047 0.000 2.382 575 S HA -0.183 4.287 4.470 0.000 0.000 0.228 575 S C 1.714 176.396 174.600 0.137 0.000 1.027 575 S CA 1.356 59.597 58.200 0.068 0.000 0.991 575 S CB -0.590 62.632 63.200 0.036 0.000 0.823 575 S HN 0.334 nan 8.310 nan 0.000 0.469 576 D N 1.745 122.222 120.400 0.129 0.000 2.149 576 D HA -0.018 4.622 4.640 0.000 0.000 0.198 576 D C 1.829 178.217 176.300 0.146 0.000 0.990 576 D CA 1.170 55.281 54.000 0.186 0.000 0.839 576 D CB -0.334 40.535 40.800 0.116 0.000 0.948 576 D HN 0.489 nan 8.370 nan 0.000 0.460 577 I N 1.090 121.710 120.570 0.084 0.000 2.162 577 I HA -0.177 3.993 4.170 0.000 0.000 0.238 577 I C 2.508 178.658 176.117 0.056 0.000 1.076 577 I CA 0.596 61.922 61.300 0.043 0.000 1.353 577 I CB -0.383 37.631 38.000 0.023 0.000 1.063 577 I HN 0.001 nan 8.210 nan 0.000 0.408 578 I N -1.131 119.484 120.570 0.074 0.000 2.623 578 I HA -0.290 3.880 4.170 0.000 0.000 0.261 578 I C 2.361 178.570 176.117 0.154 0.000 1.204 578 I CA 1.547 62.893 61.300 0.077 0.000 1.444 578 I CB -0.428 37.608 38.000 0.059 0.000 1.094 578 I HN 0.154 nan 8.210 nan 0.000 0.451 579 F N 2.474 122.423 119.950 -0.001 0.000 2.188 579 F HA 0.318 4.845 4.527 0.000 0.000 0.289 579 F C 2.323 178.125 175.800 0.003 0.000 1.082 579 F CA 0.913 58.915 58.000 0.004 0.000 1.282 579 F CB -1.098 37.907 39.000 0.008 0.000 1.060 579 F HN 0.048 nan 8.300 nan 0.000 0.493 580 G N 1.282 109.920 108.800 -0.270 0.000 2.586 580 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 580 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 580 G C 1.824 176.585 174.900 -0.231 0.000 1.216 580 G CA 2.614 47.490 45.100 -0.373 0.000 0.786 580 G HN 0.548 nan 8.290 nan 0.000 0.583 581 V N 0.724 120.575 119.914 -0.106 0.000 2.380 581 V HA -0.236 3.884 4.120 0.000 0.000 0.251 581 V C 3.011 179.073 176.094 -0.054 0.000 1.063 581 V CA 2.595 64.855 62.300 -0.067 0.000 1.055 581 V CB -1.366 30.436 31.823 -0.035 0.000 0.657 581 V HN 0.557 nan 8.190 nan 0.000 0.455 582 V N -0.740 119.160 119.914 -0.024 0.000 2.343 582 V HA -0.262 3.858 4.120 0.000 0.000 0.247 582 V C 2.645 178.732 176.094 -0.012 0.000 1.051 582 V CA 2.558 64.866 62.300 0.013 0.000 1.036 582 V CB -1.298 30.580 31.823 0.091 0.000 0.654 582 V HN 0.605 nan 8.190 nan 0.000 0.451 583 K N 1.209 121.561 120.400 -0.080 0.000 2.074 583 K HA -0.224 4.096 4.320 0.000 0.000 0.209 583 K C 2.372 178.931 176.600 -0.069 0.000 1.048 583 K CA 2.785 59.012 56.287 -0.100 0.000 0.926 583 K CB -0.429 31.905 32.500 -0.276 0.000 0.713 583 K HN 0.649 nan 8.250 nan 0.000 0.444 584 K N 0.204 120.556 120.400 -0.081 0.000 1.980 584 K HA -0.035 4.285 4.320 0.000 0.000 0.208 584 K C 2.098 178.681 176.600 -0.028 0.000 1.043 584 K CA 1.683 57.938 56.287 -0.053 0.000 0.938 584 K CB -1.166 31.300 32.500 -0.056 0.000 0.724 584 K HN 0.074 nan 8.250 nan 0.000 0.438 585 V N 1.516 121.414 119.914 -0.027 0.000 2.343 585 V HA -0.214 3.906 4.120 0.000 0.000 0.247 585 V C 1.079 177.169 176.094 -0.008 0.000 1.051 585 V CA 1.461 63.752 62.300 -0.016 0.000 1.036 585 V CB -0.931 30.879 31.823 -0.022 0.000 0.654 585 V HN 0.883 nan 8.190 nan 0.000 0.451 586 N N 0.021 118.719 118.700 -0.002 0.000 2.699 586 N HA -0.117 4.623 4.740 0.000 0.000 0.257 586 N C -2.115 173.406 175.510 0.017 0.000 1.077 586 N CA 0.588 53.648 53.050 0.016 0.000 0.702 586 N CB -0.528 37.971 38.487 0.020 0.000 0.886 586 N HN 0.419 nan 8.380 nan 0.000 0.549 587 P HA 0.144 nan 4.420 nan 0.000 0.272 587 P C 0.481 177.817 177.300 0.060 0.000 1.230 587 P CA -0.112 62.980 63.100 -0.015 0.000 0.788 587 P CB 0.646 32.295 31.700 -0.085 0.000 0.949 588 D N 0.172 120.650 120.400 0.130 0.000 2.218 588 D HA -0.007 4.633 4.640 0.000 0.000 0.204 588 D C 0.505 177.049 176.300 0.408 0.000 0.976 588 D CA 1.669 55.822 54.000 0.254 0.000 0.853 588 D CB -0.268 40.716 40.800 0.306 0.000 0.939 588 D HN 0.462 nan 8.370 nan 0.000 0.481 589 F N -0.986 118.973 119.950 0.014 0.000 2.704 589 F HA 0.348 4.875 4.527 0.000 0.000 0.312 589 F C -1.297 174.518 175.800 0.024 0.000 1.108 589 F CA -2.095 55.921 58.000 0.026 0.000 1.005 589 F CB 0.012 39.031 39.000 0.032 0.000 1.277 589 F HN -0.218 nan 8.300 nan 0.000 0.445 590 I N 2.420 122.944 120.570 -0.077 0.000 2.607 590 I HA 0.832 5.002 4.170 0.000 0.000 0.305 590 I C -0.797 175.258 176.117 -0.104 0.000 0.995 590 I CA -1.157 60.035 61.300 -0.180 0.000 1.148 590 I CB 2.252 40.217 38.000 -0.060 0.000 1.323 590 I HN 0.933 nan 8.210 nan 0.000 0.461 591 I N 3.227 123.717 120.570 -0.133 0.000 2.468 591 I HA 0.724 4.894 4.170 0.000 0.000 0.284 591 I C -0.772 175.323 176.117 -0.036 0.000 1.038 591 I CA -0.538 60.740 61.300 -0.036 0.000 1.083 591 I CB 1.553 39.546 38.000 -0.012 0.000 1.223 591 I HN 0.792 nan 8.210 nan 0.000 0.443 592 A N 7.466 130.272 122.820 -0.022 0.000 2.269 592 A HA 0.615 4.935 4.320 0.000 0.000 0.302 592 A C -0.565 176.999 177.584 -0.034 0.000 1.266 592 A CA -0.523 51.496 52.037 -0.031 0.000 0.894 592 A CB 0.500 19.477 19.000 -0.037 0.000 1.147 592 A HN 0.828 nan 8.150 nan 0.000 0.537 593 I N 2.177 122.730 120.570 -0.028 0.000 2.336 593 I HA 0.694 4.864 4.170 0.000 0.000 0.292 593 I C -0.626 175.466 176.117 -0.042 0.000 0.991 593 I CA -0.032 61.251 61.300 -0.028 0.000 1.227 593 I CB 1.204 39.199 38.000 -0.008 0.000 1.366 593 I HN 0.635 nan 8.210 nan 0.000 0.466 594 D N 5.521 125.887 120.400 -0.056 0.000 2.652 594 D HA 0.795 5.435 4.640 0.000 0.000 0.285 594 D C -1.662 174.599 176.300 -0.065 0.000 1.173 594 D CA -0.514 53.451 54.000 -0.059 0.000 0.981 594 D CB 2.198 42.956 40.800 -0.070 0.000 1.440 594 D HN 0.765 nan 8.370 nan 0.000 0.485 595 A N 0.951 123.735 122.820 -0.060 0.000 2.318 595 A HA 0.694 5.014 4.320 0.000 0.000 0.317 595 A C -0.680 176.867 177.584 -0.062 0.000 1.159 595 A CA -0.558 51.442 52.037 -0.060 0.000 0.799 595 A CB 0.251 19.222 19.000 -0.048 0.000 1.194 595 A HN 0.473 nan 8.150 nan 0.000 0.479 596 L N 1.258 122.441 121.223 -0.067 0.000 2.397 596 L HA 0.819 5.159 4.340 0.000 0.000 0.266 596 L C 0.652 177.491 176.870 -0.053 0.000 1.040 596 L CA -0.906 53.897 54.840 -0.062 0.000 0.800 596 L CB 1.286 43.306 42.059 -0.066 0.000 1.324 596 L HN 0.692 nan 8.230 nan 0.000 0.469 597 A N 0.252 123.044 122.820 -0.046 0.000 2.288 597 A HA 0.787 5.107 4.320 0.000 0.000 0.320 597 A C -0.350 177.210 177.584 -0.040 0.000 1.217 597 A CA -0.414 51.597 52.037 -0.044 0.000 0.840 597 A CB 0.958 19.934 19.000 -0.041 0.000 1.179 597 A HN 0.712 nan 8.150 nan 0.000 0.504 598 A N 1.822 124.615 122.820 -0.045 0.000 2.282 598 A HA 0.671 4.991 4.320 0.000 0.000 0.319 598 A C 1.100 178.662 177.584 -0.036 0.000 1.121 598 A CA -0.509 51.503 52.037 -0.042 0.000 0.836 598 A CB 0.702 19.671 19.000 -0.052 0.000 1.146 598 A HN 0.990 nan 8.150 nan 0.000 0.494 599 R N 0.127 120.609 120.500 -0.030 0.000 2.075 599 R HA 0.032 4.372 4.340 0.000 0.000 0.220 599 R C 0.405 176.689 176.300 -0.027 0.000 1.118 599 R CA 1.314 57.399 56.100 -0.025 0.000 0.986 599 R CB -0.054 30.235 30.300 -0.017 0.000 0.884 599 R HN 0.784 nan 8.270 nan 0.000 0.439 600 S N -0.138 115.544 115.700 -0.030 0.000 2.442 600 S HA 0.248 4.718 4.470 0.000 0.000 0.297 600 S C 1.157 175.731 174.600 -0.043 0.000 1.131 600 S CA -0.742 57.439 58.200 -0.032 0.000 1.092 600 S CB 1.251 64.434 63.200 -0.027 0.000 0.998 600 S HN 0.243 nan 8.310 nan 0.000 0.478 601 I N 1.812 122.355 120.570 -0.045 0.000 2.502 601 I HA -0.245 3.925 4.170 0.000 0.000 0.258 601 I C 2.266 178.340 176.117 -0.073 0.000 1.172 601 I CA 1.381 62.645 61.300 -0.060 0.000 1.430 601 I CB -0.430 37.538 38.000 -0.052 0.000 1.086 601 I HN 0.772 nan 8.210 nan 0.000 0.440 602 E N 0.557 120.721 120.200 -0.059 0.000 2.072 602 E HA -0.121 4.229 4.350 0.000 0.000 0.191 602 E C 1.495 178.052 176.600 -0.072 0.000 0.985 602 E CA 0.580 56.943 56.400 -0.062 0.000 0.801 602 E CB -0.026 29.648 29.700 -0.044 0.000 0.750 602 E HN 0.270 nan 8.360 nan 0.000 0.452 603 R N 1.248 121.710 120.500 -0.064 0.000 2.849 603 R HA 0.127 4.467 4.340 0.000 0.000 0.238 603 R C -0.623 175.625 176.300 -0.086 0.000 1.403 603 R CA 0.099 56.159 56.100 -0.067 0.000 1.303 603 R CB -0.363 29.907 30.300 -0.051 0.000 1.191 603 R HN 0.010 nan 8.270 nan 0.000 0.533 604 V N 1.782 121.630 119.914 -0.110 0.000 2.513 604 V HA 0.142 4.262 4.120 0.000 0.000 0.299 604 V C 0.421 176.400 176.094 -0.190 0.000 1.035 604 V CA -0.826 61.392 62.300 -0.138 0.000 0.889 604 V CB 1.707 33.443 31.823 -0.144 0.000 0.988 604 V HN 0.483 nan 8.190 nan 0.000 0.440 605 N N 3.258 121.850 118.700 -0.180 0.000 2.693 605 N HA -0.236 4.504 4.740 0.000 0.000 0.249 605 N C 0.460 175.875 175.510 -0.157 0.000 1.119 605 N CA 1.278 54.212 53.050 -0.193 0.000 0.717 605 N CB -0.786 37.471 38.487 -0.384 0.000 1.071 605 N HN 0.975 nan 8.380 nan 0.000 0.555 606 A N -1.895 120.847 122.820 -0.130 0.000 2.733 606 A HA 0.262 4.582 4.320 0.000 0.000 0.232 606 A C 0.487 178.016 177.584 -0.091 0.000 1.251 606 A CA 0.767 52.743 52.037 -0.101 0.000 1.015 606 A CB 0.812 19.755 19.000 -0.096 0.000 1.291 606 A HN 0.281 nan 8.150 nan 0.000 0.595 607 T N 0.656 115.149 114.554 -0.101 0.000 2.881 607 T HA 0.647 4.997 4.350 0.000 0.000 0.291 607 T C -0.973 173.653 174.700 -0.124 0.000 0.990 607 T CA -0.390 61.653 62.100 -0.096 0.000 0.976 607 T CB 0.259 69.084 68.868 -0.073 0.000 0.970 607 T HN 0.213 nan 8.240 nan 0.000 0.438 608 I N 4.393 124.872 120.570 -0.151 0.000 2.385 608 I HA 0.481 4.651 4.170 0.000 0.000 0.294 608 I C 0.136 176.186 176.117 -0.111 0.000 0.988 608 I CA -0.817 60.360 61.300 -0.204 0.000 1.265 608 I CB 1.701 39.458 38.000 -0.405 0.000 1.388 608 I HN 0.487 nan 8.210 nan 0.000 0.480 609 Q N 6.980 126.720 119.800 -0.099 0.000 2.309 609 Q HA 0.525 4.865 4.340 0.000 0.000 0.270 609 Q C -1.504 174.438 176.000 -0.096 0.000 1.023 609 Q CA -0.600 55.157 55.803 -0.075 0.000 0.758 609 Q CB 2.058 30.755 28.738 -0.069 0.000 1.247 609 Q HN 0.644 nan 8.270 nan 0.000 0.455 610 I N 2.503 122.984 120.570 -0.148 0.000 2.437 610 I HA 0.503 4.673 4.170 0.000 0.000 0.298 610 I C -0.148 175.711 176.117 -0.429 0.000 0.984 610 I CA -0.437 60.660 61.300 -0.338 0.000 1.214 610 I CB 1.867 39.518 38.000 -0.582 0.000 1.365 610 I HN 0.677 nan 8.210 nan 0.000 0.469 611 S N 0.855 116.330 115.700 -0.376 0.000 2.558 611 S HA 0.358 4.828 4.470 0.000 0.000 0.277 611 S C -0.164 174.540 174.600 0.174 0.000 1.143 611 S CA -0.281 57.883 58.200 -0.061 0.000 0.865 611 S CB 1.213 64.423 63.200 0.017 0.000 1.102 611 S HN 0.691 nan 8.310 nan 0.000 0.454 612 D N 1.534 122.181 120.400 0.413 0.000 2.224 612 D HA 0.038 4.678 4.640 0.000 0.000 0.205 612 D C 1.776 178.224 176.300 0.248 0.000 0.965 612 D CA 1.482 55.689 54.000 0.346 0.000 0.852 612 D CB -0.630 40.341 40.800 0.284 0.000 0.947 612 D HN 0.575 nan 8.370 nan 0.000 0.494 613 S N -0.469 115.388 115.700 0.261 0.000 2.381 613 S HA 0.231 4.701 4.470 0.000 0.000 0.230 613 S C 1.735 176.421 174.600 0.144 0.000 1.052 613 S CA 1.594 59.988 58.200 0.323 0.000 1.068 613 S CB -0.574 62.839 63.200 0.355 0.000 0.918 613 S HN 1.613 nan 8.310 nan 0.000 0.448 614 G N 0.314 109.105 108.800 -0.014 0.000 2.610 614 G HA2 -0.134 3.826 3.960 0.000 0.000 0.304 614 G HA3 -0.134 3.826 3.960 0.000 0.000 0.304 614 G C -0.759 173.968 174.900 -0.288 0.000 1.309 614 G CA -0.563 44.496 45.100 -0.067 0.000 0.906 614 G HN 0.224 nan 8.290 nan 0.000 0.521 615 I N 1.811 122.247 120.570 -0.224 0.000 2.371 615 I HA 0.301 4.471 4.170 0.000 0.000 0.290 615 I C 1.021 176.973 176.117 -0.276 0.000 1.028 615 I CA -0.171 60.953 61.300 -0.293 0.000 1.345 615 I CB 0.265 38.177 38.000 -0.146 0.000 1.407 615 I HN 0.495 nan 8.210 nan 0.000 0.501 616 H N 6.843 125.746 119.070 -0.279 0.000 2.481 616 H HA 0.199 4.755 4.556 0.000 0.000 0.339 616 H C -1.764 173.491 175.328 -0.121 0.000 1.131 616 H CA -1.871 54.007 56.048 -0.284 0.000 1.301 616 H CB 0.573 30.162 29.762 -0.288 0.000 1.476 616 H HN 0.326 nan 8.280 nan 0.000 0.529 617 P HA -0.002 nan 4.420 nan 0.000 0.261 617 P C -0.442 176.877 177.300 0.033 0.000 1.463 617 P CA 0.676 63.805 63.100 0.048 0.000 0.834 617 P CB -0.176 31.561 31.700 0.061 0.000 1.715 618 G N -1.798 107.014 108.800 0.020 0.000 2.433 618 G HA2 0.515 4.475 3.960 0.000 0.000 0.306 618 G HA3 0.515 4.475 3.960 0.000 0.000 0.306 618 G C -0.354 174.538 174.900 -0.014 0.000 1.627 618 G CA 0.346 45.448 45.100 0.003 0.000 0.893 618 G HN 0.196 nan 8.290 nan 0.000 0.648 619 S N -0.551 115.132 115.700 -0.028 0.000 6.884 619 S HA 0.605 5.075 4.470 0.000 0.000 0.076 619 S C 1.939 176.515 174.600 -0.040 0.000 1.403 619 S CA 1.354 59.530 58.200 -0.039 0.000 1.134 619 S CB -0.810 62.357 63.200 -0.056 0.000 1.550 619 S HN 2.084 nan 8.310 nan 0.000 0.558 620 G N 1.549 110.326 108.800 -0.039 0.000 2.545 620 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 620 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 620 G C 1.616 176.495 174.900 -0.035 0.000 1.218 620 G CA 3.225 48.304 45.100 -0.035 0.000 0.787 620 G HN 1.540 nan 8.290 nan 0.000 0.571 621 V N -0.714 119.180 119.914 -0.032 0.000 2.450 621 V HA 0.591 4.711 4.120 0.000 0.000 0.222 621 V C 2.259 178.325 176.094 -0.047 0.000 1.102 621 V CA 2.422 64.701 62.300 -0.036 0.000 1.102 621 V CB -0.710 31.098 31.823 -0.025 0.000 0.715 621 V HN 0.891 nan 8.190 nan 0.000 0.491 622 G N -2.198 106.578 108.800 -0.041 0.000 3.988 622 G HA2 0.416 4.376 3.960 0.000 0.000 0.195 622 G HA3 0.416 4.376 3.960 0.000 0.000 0.195 622 G C 0.109 174.995 174.900 -0.023 0.000 1.060 622 G CA 1.107 46.180 45.100 -0.045 0.000 0.847 622 G HN 1.354 nan 8.290 nan 0.000 0.515 623 N N 1.597 120.289 118.700 -0.014 0.000 2.844 623 N HA 0.546 5.286 4.740 0.000 0.000 0.268 623 N C -0.125 175.384 175.510 -0.001 0.000 1.574 623 N CA -0.551 52.498 53.050 -0.001 0.000 0.838 623 N CB 0.631 39.122 38.487 0.008 0.000 1.177 623 N HN 0.019 nan 8.380 nan 0.000 0.495 624 K N 0.452 120.849 120.400 -0.005 0.000 2.098 624 K HA 0.463 4.783 4.320 0.000 0.000 0.257 624 K C 0.059 176.658 176.600 -0.000 0.000 0.999 624 K CA -0.341 55.940 56.287 -0.010 0.000 0.924 624 K CB 1.345 33.830 32.500 -0.026 0.000 1.028 624 K HN 0.538 nan 8.250 nan 0.000 0.466 625 R N 1.164 121.663 120.500 -0.002 0.000 2.457 625 R HA 0.191 4.531 4.340 0.000 0.000 0.284 625 R C 0.075 176.375 176.300 -0.001 0.000 1.024 625 R CA -0.534 55.568 56.100 0.003 0.000 1.025 625 R CB 0.786 31.089 30.300 0.005 0.000 1.063 625 R HN 0.287 nan 8.270 nan 0.000 0.493 626 K N 1.985 122.391 120.400 0.009 0.000 2.453 626 K HA -0.020 4.300 4.320 0.000 0.000 0.280 626 K C -0.010 176.586 176.600 -0.008 0.000 1.045 626 K CA 0.721 57.018 56.287 0.016 0.000 1.059 626 K CB 0.463 32.986 32.500 0.037 0.000 0.901 626 K HN 0.734 nan 8.250 nan 0.000 0.475 627 E N 5.348 125.541 120.200 -0.011 0.000 3.386 627 E HA 0.186 4.536 4.350 0.000 0.000 0.236 627 E C -0.462 176.138 176.600 0.001 0.000 1.227 627 E CA -0.534 55.859 56.400 -0.012 0.000 0.970 627 E CB 0.152 29.843 29.700 -0.016 0.000 1.343 627 E HN 0.529 nan 8.360 nan 0.000 0.397 628 I N -3.336 117.250 120.570 0.027 0.000 3.457 628 I HA 0.644 4.814 4.170 0.000 0.000 0.307 628 I C 1.261 177.420 176.117 0.071 0.000 1.138 628 I CA -0.600 60.741 61.300 0.069 0.000 0.974 628 I CB 1.186 39.273 38.000 0.145 0.000 1.324 628 I HN 0.149 nan 8.210 nan 0.000 0.485 629 S N 0.655 116.415 115.700 0.100 0.000 2.368 629 S HA -0.132 4.338 4.470 0.000 0.000 0.224 629 S C 2.293 176.930 174.600 0.061 0.000 1.029 629 S CA 1.958 60.209 58.200 0.085 0.000 0.988 629 S CB -0.998 62.261 63.200 0.097 0.000 0.838 629 S HN 0.830 nan 8.310 nan 0.000 0.462 630 Y N -0.034 120.312 120.300 0.076 0.000 2.574 630 Y HA 0.318 4.868 4.550 0.000 0.000 0.294 630 Y C 1.337 177.245 175.900 0.013 0.000 1.142 630 Y CA 1.198 59.326 58.100 0.048 0.000 1.314 630 Y CB -1.624 36.875 38.460 0.064 0.000 0.991 630 Y HN 0.721 nan 8.280 nan 0.000 0.555 631 E N 1.136 121.335 120.200 -0.001 0.000 1.996 631 E HA 0.514 4.864 4.350 0.000 0.000 0.280 631 E C 0.673 177.181 176.600 -0.153 0.000 1.092 631 E CA 0.112 56.465 56.400 -0.079 0.000 0.862 631 E CB -0.192 29.462 29.700 -0.077 0.000 1.066 631 E HN 0.856 nan 8.360 nan 0.000 0.396 632 T N 0.067 114.513 114.554 -0.180 0.000 2.969 632 T HA 0.595 4.945 4.350 0.000 0.000 0.250 632 T C 1.745 176.216 174.700 -0.382 0.000 1.021 632 T CA 1.382 63.366 62.100 -0.194 0.000 1.003 632 T CB -0.979 67.858 68.868 -0.051 0.000 1.040 632 T HN 2.213 nan 8.240 nan 0.000 0.492 644 T N -0.956 113.654 114.554 0.094 0.000 2.927 644 T HA 0.554 4.904 4.350 0.000 0.000 0.281 644 T C 0.546 175.323 174.700 0.128 0.000 0.998 644 T CA 0.088 62.254 62.100 0.111 0.000 1.019 644 T CB 1.290 70.236 68.868 0.131 0.000 1.061 644 T HN 0.658 nan 8.240 nan 0.000 0.518 645 V N 1.200 121.202 119.914 0.147 0.000 2.681 645 V HA 0.153 4.273 4.120 0.000 0.000 0.306 645 V C 0.252 176.473 176.094 0.212 0.000 1.077 645 V CA -0.362 62.035 62.300 0.161 0.000 1.224 645 V CB -0.377 31.530 31.823 0.140 0.000 0.879 645 V HN 0.731 nan 8.190 nan 0.000 0.494 646 V N 4.540 124.558 119.914 0.174 0.000 2.378 646 V HA 0.352 4.472 4.120 0.000 0.000 0.288 646 V C -0.020 176.172 176.094 0.163 0.000 1.016 646 V CA -0.523 61.867 62.300 0.151 0.000 0.840 646 V CB 1.572 33.452 31.823 0.096 0.000 0.994 646 V HN 0.923 nan 8.190 nan 0.000 0.431 647 D N 3.507 124.015 120.400 0.180 0.000 2.210 647 D HA 0.646 5.286 4.640 0.000 0.000 0.249 647 D C -0.288 176.046 176.300 0.057 0.000 1.062 647 D CA -0.046 54.057 54.000 0.171 0.000 0.891 647 D CB 2.249 43.193 40.800 0.239 0.000 1.186 647 D HN 0.669 nan 8.370 nan 0.000 0.432 648 A N 3.119 125.940 122.820 0.000 0.000 2.545 648 A HA 0.359 4.679 4.320 0.000 0.000 0.300 648 A C -0.769 176.761 177.584 -0.088 0.000 1.252 648 A CA -0.703 51.293 52.037 -0.068 0.000 0.753 648 A CB 0.886 19.803 19.000 -0.137 0.000 1.144 648 A HN 0.307 nan 8.150 nan 0.000 0.457 649 V N 3.525 123.415 119.914 -0.040 0.000 2.394 649 V HA 0.841 4.961 4.120 0.000 0.000 0.282 649 V C -0.359 175.706 176.094 -0.048 0.000 1.031 649 V CA 0.347 62.643 62.300 -0.008 0.000 0.881 649 V CB 1.289 33.197 31.823 0.141 0.000 0.982 649 V HN 1.234 nan 8.190 nan 0.000 0.451 650 S N 6.570 122.219 115.700 -0.085 0.000 2.546 650 S HA 0.745 5.215 4.470 0.000 0.000 0.272 650 S C -1.241 173.291 174.600 -0.113 0.000 1.140 650 S CA -0.743 57.397 58.200 -0.100 0.000 0.920 650 S CB 1.497 64.631 63.200 -0.110 0.000 1.083 650 S HN 0.595 nan 8.310 nan 0.000 0.476 651 I N 2.511 123.014 120.570 -0.112 0.000 2.377 651 I HA 0.395 4.565 4.170 0.000 0.000 0.293 651 I C 0.712 176.775 176.117 -0.090 0.000 0.987 651 I CA -0.309 60.923 61.300 -0.114 0.000 1.185 651 I CB 1.732 39.657 38.000 -0.126 0.000 1.341 651 I HN 0.843 nan 8.210 nan 0.000 0.455 652 T N 1.402 115.903 114.554 -0.088 0.000 2.779 652 T HA 0.520 4.870 4.350 0.000 0.000 0.296 652 T C 0.761 175.413 174.700 -0.079 0.000 0.938 652 T CA 0.011 62.065 62.100 -0.077 0.000 1.119 652 T CB 0.937 69.761 68.868 -0.074 0.000 0.891 652 T HN 0.813 nan 8.240 nan 0.000 0.526 653 S N 1.147 116.807 115.700 -0.067 0.000 2.575 653 S HA 0.514 4.984 4.470 0.000 0.000 0.230 653 S C 0.854 175.420 174.600 -0.057 0.000 1.062 653 S CA 0.238 58.401 58.200 -0.061 0.000 0.913 653 S CB 0.173 63.349 63.200 -0.041 0.000 0.837 653 S HN 1.132 nan 8.310 nan 0.000 0.487 654 D N 1.105 121.473 120.400 -0.052 0.000 2.575 654 D HA 0.573 5.213 4.640 0.000 0.000 0.250 654 D C -0.718 175.554 176.300 -0.047 0.000 1.279 654 D CA -0.421 53.552 54.000 -0.046 0.000 0.925 654 D CB 0.744 41.523 40.800 -0.036 0.000 1.261 654 D HN 0.066 nan 8.370 nan 0.000 0.567 655 T N 2.487 117.011 114.554 -0.049 0.000 2.834 655 T HA 0.310 4.660 4.350 0.000 0.000 0.298 655 T C 1.053 175.729 174.700 -0.040 0.000 0.966 655 T CA 0.001 62.074 62.100 -0.045 0.000 1.141 655 T CB -0.055 68.787 68.868 -0.044 0.000 0.905 655 T HN 0.437 nan 8.240 nan 0.000 0.535 656 I N 1.764 122.309 120.570 -0.041 0.000 2.993 656 I HA 0.111 4.281 4.170 0.000 0.000 0.286 656 I C 1.471 177.565 176.117 -0.038 0.000 1.215 656 I CA 0.030 61.303 61.300 -0.045 0.000 1.393 656 I CB 0.162 38.129 38.000 -0.055 0.000 1.371 656 I HN 0.734 nan 8.210 nan 0.000 0.602 657 D N 4.986 125.364 120.400 -0.038 0.000 2.662 657 D HA 0.374 5.014 4.640 0.000 0.000 0.228 657 D C 0.037 176.323 176.300 -0.025 0.000 1.093 657 D CA -0.028 53.955 54.000 -0.028 0.000 1.075 657 D CB -1.051 39.734 40.800 -0.025 0.000 1.122 657 D HN 0.443 nan 8.370 nan 0.000 0.475 658 F N 1.359 121.295 119.950 -0.024 0.000 2.334 658 F HA 0.606 5.133 4.527 0.000 0.000 0.365 658 F C 0.250 176.043 175.800 -0.011 0.000 1.124 658 F CA -1.363 56.626 58.000 -0.018 0.000 1.166 658 F CB -0.296 38.691 39.000 -0.021 0.000 1.355 658 F HN 0.423 nan 8.300 nan 0.000 0.532 659 I N 4.060 124.627 120.570 -0.004 0.000 2.395 659 I HA 0.347 4.517 4.170 0.000 0.000 0.289 659 I C -0.252 175.866 176.117 0.002 0.000 1.023 659 I CA -0.362 60.938 61.300 -0.000 0.000 1.350 659 I CB 1.625 39.628 38.000 0.006 0.000 1.409 659 I HN 0.572 nan 8.210 nan 0.000 0.507 660 L N 7.343 128.566 121.223 0.000 0.000 2.283 660 L HA 0.314 4.654 4.340 0.000 0.000 0.281 660 L C 1.202 178.074 176.870 0.003 0.000 1.033 660 L CA -0.255 54.586 54.840 0.001 0.000 0.848 660 L CB 1.053 43.111 42.059 -0.002 0.000 1.226 660 L HN 0.789 nan 8.230 nan 0.000 0.429 661 K N 0.124 120.527 120.400 0.006 0.000 2.243 661 K HA -0.029 4.291 4.320 0.000 0.000 0.201 661 K C 2.035 178.637 176.600 0.005 0.000 1.051 661 K CA 1.328 57.619 56.287 0.006 0.000 0.970 661 K CB -1.372 31.133 32.500 0.009 0.000 0.755 661 K HN 0.845 nan 8.250 nan 0.000 0.465 662 H N -1.884 117.189 119.070 0.004 0.000 2.457 662 H HA 0.070 4.626 4.556 0.000 0.000 0.297 662 H C 2.413 177.742 175.328 0.002 0.000 1.092 662 H CA 2.412 58.462 56.048 0.003 0.000 1.309 662 H CB -1.233 28.531 29.762 0.003 0.000 1.382 662 H HN 0.757 nan 8.280 nan 0.000 0.535 663 F N 0.964 120.915 119.950 0.001 0.000 2.113 663 F HA 0.163 4.690 4.527 0.000 0.000 0.297 663 F C 3.077 178.878 175.800 0.000 0.000 1.103 663 F CA 1.617 59.617 58.000 -0.000 0.000 1.248 663 F CB -1.131 37.868 39.000 -0.002 0.000 0.999 663 F HN 0.696 nan 8.300 nan 0.000 0.475 664 G N -0.841 107.959 108.800 0.001 0.000 2.453 664 G HA2 0.149 4.109 3.960 0.000 0.000 0.215 664 G HA3 0.149 4.109 3.960 0.000 0.000 0.215 664 G C 1.766 176.667 174.900 0.002 0.000 1.147 664 G CA 1.220 46.321 45.100 0.001 0.000 0.802 664 G HN 0.852 nan 8.290 nan 0.000 0.535 665 R N 0.793 121.294 120.500 0.002 0.000 2.371 665 R HA 0.007 4.347 4.340 0.000 0.000 0.226 665 R C 1.960 178.261 176.300 0.002 0.000 1.132 665 R CA 1.937 58.039 56.100 0.002 0.000 1.027 665 R CB -1.006 29.296 30.300 0.003 0.000 0.848 665 R HN 0.612 nan 8.270 nan 0.000 0.479 666 E N -0.917 119.284 120.200 0.001 0.000 2.299 666 E HA 0.041 4.391 4.350 0.000 0.000 0.193 666 E C 1.729 178.329 176.600 0.001 0.000 0.998 666 E CA 0.468 56.868 56.400 0.001 0.000 0.851 666 E CB 0.082 29.782 29.700 0.001 0.000 0.795 666 E HN 0.421 nan 8.360 nan 0.000 0.492 667 M N 0.297 119.898 119.600 0.001 0.000 2.254 667 M HA -0.085 4.395 4.480 0.000 0.000 0.265 667 M C 2.445 178.746 176.300 0.001 0.000 1.066 667 M CA 1.500 56.801 55.300 0.001 0.000 1.123 667 M CB -0.776 31.825 32.600 0.001 0.000 1.388 667 M HN 0.063 nan 8.290 nan 0.000 0.425 668 K N 0.727 121.128 120.400 0.001 0.000 2.442 668 K HA -0.020 4.300 4.320 0.000 0.000 0.198 668 K C 1.789 178.389 176.600 0.001 0.000 1.044 668 K CA 1.827 58.114 56.287 0.001 0.000 0.948 668 K CB -1.461 31.040 32.500 0.002 0.000 0.762 668 K HN 0.659 nan 8.250 nan 0.000 0.472 669 E N -1.324 118.877 120.200 0.001 0.000 2.290 669 E HA 0.176 4.526 4.350 0.000 0.000 0.197 669 E C 2.047 178.648 176.600 0.001 0.000 0.948 669 E CA 0.838 57.239 56.400 0.001 0.000 0.895 669 E CB -0.516 29.185 29.700 0.001 0.000 0.865 669 E HN 0.780 nan 8.360 nan 0.000 0.486 670 Q N 0.137 119.937 119.800 0.001 0.000 2.322 670 Q HA 0.563 4.903 4.340 0.000 0.000 0.203 670 Q C 1.014 177.015 176.000 0.001 0.000 0.923 670 Q CA 0.518 56.321 55.803 0.001 0.000 0.949 670 Q CB 0.044 28.783 28.738 0.001 0.000 1.039 670 Q HN 0.990 nan 8.270 nan 0.000 0.496 706 G N 0.815 109.615 108.800 0.000 0.000 2.415 706 G HA2 0.919 4.879 3.960 0.000 0.000 0.269 706 G HA3 0.919 4.879 3.960 0.000 0.000 0.269 706 G C 0.150 175.051 174.900 0.001 0.000 1.209 706 G CA 0.783 45.883 45.100 0.000 0.000 0.835 706 G HN 2.548 nan 8.290 nan 0.000 0.534 707 M N 1.346 120.946 119.600 0.001 0.000 2.653 707 M HA 0.783 5.263 4.480 0.000 0.000 0.262 707 M C 1.531 177.832 176.300 0.001 0.000 1.002 707 M CA -0.273 55.028 55.300 0.001 0.000 1.084 707 M CB -0.236 32.364 32.600 0.001 0.000 1.511 707 M HN 1.735 nan 8.290 nan 0.000 0.612 708 I N 1.834 122.405 120.570 0.001 0.000 3.446 708 I HA 0.397 4.567 4.170 0.000 0.000 0.294 708 I C 1.332 177.450 176.117 0.002 0.000 1.185 708 I CA 0.795 62.096 61.300 0.001 0.000 1.617 708 I CB -2.125 35.876 38.000 0.001 0.000 1.576 708 I HN 1.263 nan 8.210 nan 0.000 0.741 709 G N 3.032 111.833 108.800 0.002 0.000 2.421 709 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 709 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 709 G C 1.516 176.418 174.900 0.003 0.000 1.143 709 G CA 1.300 46.401 45.100 0.002 0.000 0.784 709 G HN 1.244 nan 8.290 nan 0.000 0.541 710 T N -0.000 114.555 114.554 0.003 0.000 2.849 710 T HA 0.290 4.640 4.350 0.000 0.000 0.270 710 T C 1.536 176.238 174.700 0.003 0.000 1.066 710 T CA 1.529 63.631 62.100 0.003 0.000 1.130 710 T CB -0.658 68.212 68.868 0.003 0.000 0.864 710 T HN 0.801 nan 8.240 nan 0.000 0.481 711 L N 1.319 122.544 121.223 0.003 0.000 2.401 711 L HA 0.750 5.090 4.340 0.000 0.000 0.283 711 L C -1.450 175.422 176.870 0.003 0.000 1.151 711 L CA -0.885 53.957 54.840 0.003 0.000 0.942 711 L CB -0.517 41.544 42.059 0.002 0.000 1.283 711 L HN 0.480 nan 8.230 nan 0.000 0.442 712 P HA 0.625 nan 4.420 nan 0.000 0.314 712 P C -0.653 176.650 177.300 0.006 0.000 1.401 712 P CA -0.228 62.874 63.100 0.005 0.000 1.175 712 P CB 2.014 33.718 31.700 0.006 0.000 1.676 713 D N -0.348 120.055 120.400 0.006 0.000 2.390 713 D HA 0.135 4.775 4.640 0.000 0.000 0.279 713 D C 0.023 176.329 176.300 0.009 0.000 1.193 713 D CA 0.163 54.167 54.000 0.006 0.000 1.112 713 D CB 0.300 41.103 40.800 0.005 0.000 1.182 713 D HN 0.378 nan 8.370 nan 0.000 0.569 714 E N 0.558 120.764 120.200 0.010 0.000 2.351 714 E HA -0.023 4.327 4.350 0.000 0.000 0.236 714 E C 0.724 177.333 176.600 0.015 0.000 1.341 714 E CA 0.000 56.409 56.400 0.015 0.000 1.579 714 E CB -0.507 29.202 29.700 0.016 0.000 1.393 714 E HN 0.391 nan 8.360 nan 0.000 0.438 715 E N -0.899 119.308 120.200 0.012 0.000 2.474 715 E HA -0.045 4.306 4.350 0.000 0.000 0.194 715 E C 1.627 178.237 176.600 0.016 0.000 1.041 715 E CA 0.115 56.520 56.400 0.009 0.000 0.874 715 E CB 0.121 29.823 29.700 0.003 0.000 0.914 715 E HN 0.051 nan 8.360 nan 0.000 0.498 716 K N 1.112 121.524 120.400 0.021 0.000 2.057 716 K HA -0.151 4.169 4.320 0.000 0.000 0.206 716 K C 2.626 179.252 176.600 0.043 0.000 1.050 716 K CA 1.682 57.985 56.287 0.027 0.000 0.935 716 K CB -0.183 32.330 32.500 0.022 0.000 0.715 716 K HN 0.167 nan 8.250 nan 0.000 0.439 717 R N 0.458 120.986 120.500 0.047 0.000 2.117 717 R HA -0.169 4.171 4.340 0.000 0.000 0.243 717 R C 2.411 178.775 176.300 0.106 0.000 1.143 717 R CA 2.306 58.449 56.100 0.071 0.000 0.968 717 R CB -1.908 28.430 30.300 0.065 0.000 0.863 717 R HN 0.531 nan 8.270 nan 0.000 0.444 718 R N 0.375 120.916 120.500 0.067 0.000 2.115 718 R HA 0.335 4.675 4.340 0.000 0.000 0.226 718 R C 2.416 178.743 176.300 0.044 0.000 1.100 718 R CA 1.310 57.431 56.100 0.036 0.000 0.980 718 R CB -0.981 29.307 30.300 -0.020 0.000 0.875 718 R HN 0.592 nan 8.270 nan 0.000 0.445 719 L N -0.012 121.239 121.223 0.047 0.000 2.007 719 L HA -0.045 4.295 4.340 0.000 0.000 0.205 719 L C 2.338 179.250 176.870 0.070 0.000 1.073 719 L CA 1.089 55.954 54.840 0.042 0.000 0.744 719 L CB -0.160 41.916 42.059 0.027 0.000 0.898 719 L HN 0.248 nan 8.230 nan 0.000 0.435 720 I N -0.428 120.187 120.570 0.074 0.000 2.264 720 I HA -0.337 3.833 4.170 0.000 0.000 0.248 720 I C 2.500 178.683 176.117 0.111 0.000 1.111 720 I CA 1.303 62.645 61.300 0.071 0.000 1.382 720 I CB -1.783 36.248 38.000 0.052 0.000 1.060 720 I HN 0.484 nan 8.210 nan 0.000 0.418 721 H N 2.061 121.143 119.070 0.020 0.000 2.261 721 H HA -0.262 4.294 4.556 0.000 0.000 0.290 721 H C 2.039 177.377 175.328 0.016 0.000 1.081 721 H CA 3.047 59.108 56.048 0.022 0.000 1.196 721 H CB -0.141 29.632 29.762 0.018 0.000 1.350 721 H HN 0.438 nan 8.280 nan 0.000 0.498 722 E N 0.993 121.392 120.200 0.332 0.000 2.347 722 E HA 0.161 4.511 4.350 0.000 0.000 0.196 722 E C 2.452 179.116 176.600 0.105 0.000 1.008 722 E CA 1.015 57.532 56.400 0.195 0.000 0.852 722 E CB -1.077 28.660 29.700 0.062 0.000 0.783 722 E HN 0.623 nan 8.360 nan 0.000 0.505 723 V N -0.330 119.637 119.914 0.088 0.000 2.809 723 V HA 0.296 4.416 4.120 0.000 0.000 0.256 723 V C 2.170 178.289 176.094 0.043 0.000 1.080 723 V CA 1.449 63.779 62.300 0.051 0.000 1.102 723 V CB -0.033 31.815 31.823 0.042 0.000 0.705 723 V HN 0.429 nan 8.190 nan 0.000 0.475 724 L N 0.112 121.365 121.223 0.051 0.000 3.017 724 L HA 0.627 4.967 4.340 0.000 0.000 0.255 724 L C 1.331 178.215 176.870 0.023 0.000 1.247 724 L CA 0.109 54.963 54.840 0.024 0.000 1.038 724 L CB -0.352 41.708 42.059 0.001 0.000 1.380 724 L HN 0.574 nan 8.230 nan 0.000 0.548 725 A N 0.448 123.298 122.820 0.051 0.000 5.726 725 A HA -0.253 4.067 4.320 0.000 0.000 0.383 725 A C -2.113 175.492 177.584 0.035 0.000 1.737 725 A CA 0.375 52.444 52.037 0.054 0.000 1.014 725 A CB -2.366 16.653 19.000 0.032 0.000 1.399 725 A HN 0.309 nan 8.150 nan 0.000 0.471 726 P HA 0.464 nan 4.420 nan 0.000 0.277 726 P C 0.368 177.656 177.300 -0.019 0.000 1.276 726 P CA 0.247 63.349 63.100 0.003 0.000 0.788 726 P CB -0.038 31.670 31.700 0.014 0.000 1.114 727 L N -3.919 117.289 121.223 -0.025 0.000 3.851 727 L HA -0.247 4.093 4.340 0.000 0.000 0.438 727 L C 0.972 177.832 176.870 -0.016 0.000 1.171 727 L CA 1.222 56.054 54.840 -0.014 0.000 0.895 727 L CB -2.830 39.228 42.059 -0.003 0.000 1.800 727 L HN 0.459 nan 8.230 nan 0.000 0.960 728 G N -0.915 107.857 108.800 -0.045 0.000 2.404 728 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 728 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 728 G C 1.086 175.986 174.900 0.000 0.000 1.189 728 G CA 0.860 45.937 45.100 -0.038 0.000 0.789 728 G HN 0.715 nan 8.290 nan 0.000 0.533 729 H N 2.105 121.111 119.070 -0.105 0.000 2.368 729 H HA -0.168 4.388 4.556 0.000 0.000 0.292 729 H C 0.673 175.972 175.328 -0.047 0.000 1.117 729 H CA 1.788 57.792 56.048 -0.073 0.000 1.231 729 H CB -0.127 29.591 29.762 -0.073 0.000 1.359 729 H HN 0.553 nan 8.280 nan 0.000 0.490 730 N N -0.060 118.665 118.700 0.042 0.000 3.114 730 N HA 0.323 5.064 4.740 0.000 0.000 0.289 730 N C -1.616 173.887 175.510 -0.012 0.000 1.519 730 N CA -0.450 52.600 53.050 -0.001 0.000 1.026 730 N CB 0.983 39.489 38.487 0.032 0.000 1.306 730 N HN 0.110 nan 8.380 nan 0.000 0.495 731 L N 1.110 122.316 121.223 -0.028 0.000 2.543 731 L HA 0.556 4.896 4.340 0.000 0.000 0.265 731 L C -0.816 176.036 176.870 -0.030 0.000 0.945 731 L CA -0.704 54.123 54.840 -0.022 0.000 0.869 731 L CB 1.947 43.995 42.059 -0.017 0.000 1.294 731 L HN 0.523 nan 8.230 nan 0.000 0.405 732 M N 3.511 123.096 119.600 -0.025 0.000 2.849 732 M HA 0.918 5.398 4.480 0.000 0.000 0.299 732 M C -1.426 174.861 176.300 -0.022 0.000 1.223 732 M CA -0.857 54.426 55.300 -0.028 0.000 0.856 732 M CB 2.057 34.640 32.600 -0.028 0.000 1.680 732 M HN 0.216 nan 8.290 nan 0.000 0.506 733 V N 1.150 121.049 119.914 -0.025 0.000 2.524 733 V HA 0.617 4.737 4.120 0.000 0.000 0.297 733 V C -0.652 175.426 176.094 -0.026 0.000 1.035 733 V CA -0.288 61.998 62.300 -0.022 0.000 0.867 733 V CB 1.603 33.411 31.823 -0.025 0.000 1.004 733 V HN 1.103 nan 8.190 nan 0.000 0.426 734 T N 2.859 117.403 114.554 -0.016 0.000 2.864 734 T HA 0.739 5.089 4.350 0.000 0.000 0.299 734 T C -3.047 171.657 174.700 0.005 0.000 1.166 734 T CA -2.031 60.060 62.100 -0.015 0.000 1.007 734 T CB 1.872 70.738 68.868 -0.003 0.000 1.219 734 T HN 0.346 nan 8.240 nan 0.000 0.506 735 P HA 0.256 nan 4.420 nan 0.000 0.267 735 P C 0.456 177.819 177.300 0.104 0.000 1.200 735 P CA -0.376 62.771 63.100 0.078 0.000 0.772 735 P CB 0.582 32.373 31.700 0.153 0.000 0.855 736 K N 1.063 121.520 120.400 0.095 0.000 2.217 736 K HA -0.101 4.219 4.320 0.000 0.000 0.202 736 K C 0.597 177.239 176.600 0.070 0.000 1.051 736 K CA 1.167 57.492 56.287 0.064 0.000 0.952 736 K CB 0.058 32.584 32.500 0.043 0.000 0.736 736 K HN 0.561 nan 8.250 nan 0.000 0.453 737 E N 1.039 121.308 120.200 0.114 0.000 2.349 737 E HA -0.014 4.336 4.350 0.000 0.000 0.201 737 E C 0.873 177.533 176.600 0.099 0.000 1.087 737 E CA -0.163 56.253 56.400 0.026 0.000 1.128 737 E CB 0.534 30.178 29.700 -0.093 0.000 1.188 737 E HN -0.013 nan 8.360 nan 0.000 0.445 738 V N 2.050 122.073 119.914 0.181 0.000 2.794 738 V HA -0.283 3.837 4.120 0.000 0.000 0.260 738 V C 1.591 177.754 176.094 0.116 0.000 1.103 738 V CA 2.443 64.875 62.300 0.219 0.000 1.125 738 V CB -0.292 31.597 31.823 0.111 0.000 0.702 738 V HN 0.426 nan 8.190 nan 0.000 0.494 739 D N 0.804 121.219 120.400 0.024 0.000 2.091 739 D HA -0.276 4.364 4.640 0.000 0.000 0.199 739 D C 2.066 178.329 176.300 -0.061 0.000 0.980 739 D CA 2.161 56.151 54.000 -0.017 0.000 0.831 739 D CB -0.932 39.848 40.800 -0.034 0.000 0.987 739 D HN 0.632 nan 8.370 nan 0.000 0.460 740 M N -1.965 117.533 119.600 -0.170 0.000 2.476 740 M HA 0.163 4.643 4.480 0.000 0.000 0.262 740 M C 1.419 177.549 176.300 -0.284 0.000 1.079 740 M CA 0.988 56.130 55.300 -0.264 0.000 1.104 740 M CB -0.496 31.866 32.600 -0.398 0.000 1.409 740 M HN -0.115 nan 8.290 nan 0.000 0.467 741 F N 0.695 120.629 119.950 -0.027 0.000 2.317 741 F HA 0.072 4.599 4.527 0.000 0.000 0.293 741 F C 2.145 177.921 175.800 -0.038 0.000 1.085 741 F CA 0.188 58.168 58.000 -0.033 0.000 1.390 741 F CB -0.011 38.970 39.000 -0.033 0.000 1.077 741 F HN 0.061 nan 8.300 nan 0.000 0.517 742 I N 0.167 120.820 120.570 0.138 0.000 2.353 742 I HA -0.193 3.977 4.170 0.000 0.000 0.248 742 I C 2.243 178.374 176.117 0.024 0.000 1.119 742 I CA 1.302 62.638 61.300 0.060 0.000 1.417 742 I CB -1.131 36.889 38.000 0.034 0.000 1.078 742 I HN 0.113 nan 8.210 nan 0.000 0.421 743 E N 1.268 121.472 120.200 0.005 0.000 2.077 743 E HA -0.196 4.155 4.350 0.000 0.000 0.193 743 E C 1.751 178.345 176.600 -0.011 0.000 0.989 743 E CA 1.417 57.808 56.400 -0.015 0.000 0.800 743 E CB 0.001 29.677 29.700 -0.039 0.000 0.746 743 E HN 0.387 nan 8.360 nan 0.000 0.452 744 D N -0.790 119.610 120.400 -0.000 0.000 2.120 744 D HA -0.103 4.537 4.640 0.000 0.000 0.202 744 D C 1.864 178.167 176.300 0.006 0.000 0.972 744 D CA 0.814 54.818 54.000 0.006 0.000 0.837 744 D CB -0.303 40.510 40.800 0.022 0.000 0.989 744 D HN 0.179 nan 8.370 nan 0.000 0.469 745 M N 1.520 121.130 119.600 0.018 0.000 2.159 745 M HA -0.062 4.418 4.480 0.000 0.000 0.263 745 M C 1.911 178.182 176.300 -0.049 0.000 1.063 745 M CA 1.219 56.502 55.300 -0.027 0.000 1.110 745 M CB -0.387 32.198 32.600 -0.024 0.000 1.374 745 M HN -0.024 nan 8.290 nan 0.000 0.411 746 A N -0.161 122.644 122.820 -0.026 0.000 1.908 746 A HA -0.216 4.104 4.320 0.000 0.000 0.218 746 A C 1.966 179.538 177.584 -0.020 0.000 1.181 746 A CA 2.336 54.357 52.037 -0.026 0.000 0.627 746 A CB -1.167 17.824 19.000 -0.016 0.000 0.818 746 A HN 0.678 nan 8.150 nan 0.000 0.445 747 N N -0.841 117.851 118.700 -0.013 0.000 2.331 747 N HA -0.018 4.722 4.740 0.000 0.000 0.180 747 N C 1.364 176.877 175.510 0.006 0.000 1.019 747 N CA 1.059 54.108 53.050 -0.002 0.000 0.881 747 N CB -0.028 38.459 38.487 -0.001 0.000 0.972 747 N HN 0.248 nan 8.380 nan 0.000 0.435 748 V N -0.417 119.485 119.914 -0.019 0.000 2.446 748 V HA -0.081 4.039 4.120 0.000 0.000 0.244 748 V C 1.998 178.079 176.094 -0.022 0.000 1.039 748 V CA 0.956 63.244 62.300 -0.021 0.000 1.045 748 V CB -0.181 31.598 31.823 -0.073 0.000 0.681 748 V HN 0.091 nan 8.190 nan 0.000 0.459 749 V N 0.502 120.353 119.914 -0.105 0.000 2.407 749 V HA -0.233 3.887 4.120 0.000 0.000 0.248 749 V C 2.630 178.810 176.094 0.145 0.000 1.055 749 V CA 1.955 64.203 62.300 -0.086 0.000 1.049 749 V CB -1.063 30.686 31.823 -0.124 0.000 0.662 749 V HN 0.546 nan 8.190 nan 0.000 0.455 750 A N 0.584 123.451 122.820 0.077 0.000 1.854 750 A HA 0.004 4.324 4.320 0.000 0.000 0.214 750 A C 2.438 180.082 177.584 0.100 0.000 1.192 750 A CA 1.739 53.823 52.037 0.078 0.000 0.611 750 A CB -1.249 17.771 19.000 0.034 0.000 0.832 750 A HN 0.486 nan 8.150 nan 0.000 0.442 751 G N -0.543 108.315 108.800 0.097 0.000 2.421 751 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 751 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 751 G C 1.536 176.518 174.900 0.136 0.000 1.171 751 G CA 1.255 46.412 45.100 0.094 0.000 0.775 751 G HN 0.726 nan 8.290 nan 0.000 0.543 752 G N 0.458 109.412 108.800 0.255 0.000 2.432 752 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 752 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 752 G C 1.635 176.565 174.900 0.050 0.000 1.135 752 G CA 0.527 45.790 45.100 0.271 0.000 0.767 752 G HN 0.324 nan 8.290 nan 0.000 0.550 753 L N 1.080 122.412 121.223 0.182 0.000 2.141 753 L HA 0.021 4.361 4.340 0.000 0.000 0.209 753 L C 1.701 178.594 176.870 0.038 0.000 1.094 753 L CA 1.081 55.969 54.840 0.080 0.000 0.763 753 L CB -0.740 41.395 42.059 0.128 0.000 0.908 753 L HN 0.206 nan 8.230 nan 0.000 0.437 754 N N 0.362 119.094 118.700 0.054 0.000 2.626 754 N HA -0.074 4.666 4.740 0.000 0.000 0.193 754 N C 1.585 177.142 175.510 0.078 0.000 1.213 754 N CA 0.814 53.892 53.050 0.048 0.000 0.914 754 N CB 0.182 38.691 38.487 0.036 0.000 0.994 754 N HN 0.296 nan 8.380 nan 0.000 0.447 755 A N 0.599 123.451 122.820 0.053 0.000 2.067 755 A HA 0.150 4.470 4.320 0.000 0.000 0.217 755 A C 2.235 179.883 177.584 0.106 0.000 1.156 755 A CA 0.993 53.074 52.037 0.073 0.000 0.683 755 A CB -0.207 18.789 19.000 -0.006 0.000 0.808 755 A HN 0.254 nan 8.150 nan 0.000 0.455 756 A N -0.703 122.171 122.820 0.090 0.000 2.225 756 A HA 0.148 4.468 4.320 0.000 0.000 0.215 756 A C 1.346 179.025 177.584 0.158 0.000 1.164 756 A CA 0.841 52.950 52.037 0.122 0.000 0.710 756 A CB -0.429 18.632 19.000 0.102 0.000 0.780 756 A HN 0.418 nan 8.150 nan 0.000 0.473 757 L N -0.664 120.679 121.223 0.200 0.000 2.984 757 L HA 0.268 4.608 4.340 0.000 0.000 0.246 757 L C 1.019 178.120 176.870 0.386 0.000 1.268 757 L CA 0.387 55.423 54.840 0.326 0.000 1.054 757 L CB -1.112 41.157 42.059 0.351 0.000 1.393 757 L HN 0.617 nan 8.230 nan 0.000 0.532 758 H N -1.296 117.914 119.070 0.232 0.000 2.284 758 H HA -0.259 4.297 4.556 0.000 0.000 0.322 758 H C 0.535 175.908 175.328 0.075 0.000 0.973 758 H CA 1.181 57.315 56.048 0.142 0.000 1.076 758 H CB -2.579 27.229 29.762 0.076 0.000 1.596 758 H HN 0.670 nan 8.280 nan 0.000 0.361 759 H N 0.002 119.134 119.070 0.103 0.000 2.512 759 H HA 0.481 5.037 4.556 0.000 0.000 0.276 759 H C 1.466 176.835 175.328 0.069 0.000 1.126 759 H CA 0.980 57.080 56.048 0.087 0.000 1.060 759 H CB 0.924 30.752 29.762 0.110 0.000 1.646 759 H HN 0.982 nan 8.280 nan 0.000 0.571 760 E N 1.156 121.432 120.200 0.126 0.000 2.360 760 E HA 0.607 4.957 4.350 0.000 0.000 0.253 760 E C 0.222 176.873 176.600 0.086 0.000 1.189 760 E CA 0.194 56.649 56.400 0.093 0.000 1.252 760 E CB -0.736 29.006 29.700 0.069 0.000 1.408 760 E HN 0.436 nan 8.360 nan 0.000 0.464 761 V N -1.319 118.632 119.914 0.061 0.000 3.463 761 V HA 0.881 5.002 4.120 0.000 0.000 0.302 761 V C 0.989 177.113 176.094 0.050 0.000 1.097 761 V CA 0.636 62.963 62.300 0.046 0.000 1.003 761 V CB 1.587 33.407 31.823 -0.005 0.000 1.229 761 V HN 0.769 nan 8.190 nan 0.000 0.444 762 D N -2.438 117.987 120.400 0.041 0.000 4.267 762 D HA 0.455 5.096 4.640 0.000 0.000 0.255 762 D C 1.158 177.478 176.300 0.033 0.000 0.411 762 D CA 1.794 55.816 54.000 0.038 0.000 0.675 762 D CB -1.181 39.648 40.800 0.048 0.000 1.609 762 D HN 2.601 nan 8.370 nan 0.000 0.108 763 Q N -0.732 119.089 119.800 0.035 0.000 2.439 763 Q HA -0.331 4.009 4.340 0.000 0.000 0.247 763 Q C 0.920 176.937 176.000 0.027 0.000 0.899 763 Q CA 2.524 58.340 55.803 0.022 0.000 1.201 763 Q CB -3.100 25.641 28.738 0.004 0.000 1.608 763 Q HN 0.897 nan 8.270 nan 0.000 0.563 764 E N 0.245 120.474 120.200 0.049 0.000 2.474 764 E HA 0.006 4.356 4.350 0.000 0.000 0.194 764 E C -0.294 176.349 176.600 0.070 0.000 1.041 764 E CA -0.017 56.413 56.400 0.049 0.000 0.874 764 E CB 0.136 29.867 29.700 0.053 0.000 0.914 764 E HN 0.803 nan 8.360 nan 0.000 0.498 765 N N 1.191 119.949 118.700 0.095 0.000 2.068 765 N HA -0.193 4.547 4.740 0.000 0.000 0.290 765 N C 0.385 175.902 175.510 0.011 0.000 1.372 765 N CA 0.721 53.838 53.050 0.112 0.000 0.863 765 N CB -0.377 38.116 38.487 0.011 0.000 1.174 765 N HN 0.085 nan 8.380 nan 0.000 0.494 766 F N 0.817 120.810 119.950 0.071 0.000 2.483 766 F HA 0.534 5.061 4.527 0.000 0.000 0.187 766 F C 1.637 177.407 175.800 -0.050 0.000 0.976 766 F CA -0.193 57.822 58.000 0.025 0.000 0.973 766 F CB -0.745 38.301 39.000 0.077 0.000 2.047 766 F HN 0.381 nan 8.300 nan 0.000 0.701 767 G N -0.297 108.505 108.800 0.005 0.000 2.355 767 G HA2 0.529 4.489 3.960 0.000 0.000 0.276 767 G HA3 0.529 4.489 3.960 0.000 0.000 0.276 767 G C 0.749 175.627 174.900 -0.037 0.000 1.198 767 G CA 0.512 45.592 45.100 -0.033 0.000 0.876 767 G HN 1.421 nan 8.290 nan 0.000 0.478 768 A N 2.103 124.808 122.820 -0.191 0.000 1.898 768 A HA 0.316 4.636 4.320 0.000 0.000 0.214 768 A C 2.082 179.689 177.584 0.039 0.000 1.183 768 A CA 2.156 54.074 52.037 -0.198 0.000 0.622 768 A CB -0.751 18.058 19.000 -0.319 0.000 0.824 768 A HN 1.231 nan 8.150 nan 0.000 0.444 769 Y N -1.535 118.752 120.300 -0.021 0.000 2.331 769 Y HA 0.513 5.063 4.550 0.000 0.000 0.282 769 Y C 1.327 177.239 175.900 0.020 0.000 1.140 769 Y CA 1.400 59.498 58.100 -0.003 0.000 1.198 769 Y CB -0.610 37.822 38.460 -0.045 0.000 1.159 769 Y HN 0.865 nan 8.280 nan 0.000 0.512 770 T N -2.719 111.835 114.554 0.000 0.000 2.830 770 T HA 0.700 5.050 4.350 0.000 0.000 0.322 770 T C 0.037 174.733 174.700 -0.005 0.000 1.501 770 T CA 0.704 62.809 62.100 0.009 0.000 1.036 770 T CB -0.825 68.048 68.868 0.008 0.000 1.379 770 T HN 2.662 nan 8.240 nan 0.000 0.493 771 H N 0.000 119.071 119.070 0.002 0.000 2.539 771 H HA 0.000 4.556 4.556 0.000 0.000 0.296 771 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 771 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 771 H HN 0.000 nan 8.280 nan 0.000 0.496