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 1gde_1_B DATA FIRST_RESID 502 DATA SEQUENCE ALSDRLELVS ASEIRKLFDI AAGMKDVISL GIGEPDFDTP QHIKEYAKEA DATA SEQUENCE LDKGLTHYGP NIGLLELREA IAEKLKKQNG IEADPKTEIM VLLGANQAFL DATA SEQUENCE MGLSAFLKDG EEVLIPTPAF VSYAPAVILA GGKPVEVPTY EEDEFRLNVD DATA SEQUENCE ELKKYVTDKT RALIINSPCN PTGAVLTKKD LEEIADFVVE HDLIVISDEV DATA SEQUENCE YEHFIYDDAR HYSIASLDGM FERTITVNGF SKTFAMTGWR LGFVAAPSWI DATA SEQUENCE IERMVKFQMY NATCPVTFIQ YAAAKALKDE RSWKAVEEMR KEYDRRRKLV DATA SEQUENCE WKRLNEMGLP TVKPKGAFYI FPRIRDTGLT SKKFSELMLK EARVAVVPGS DATA SEQUENCE AFGKAGEGYV RISYATAYEK LEEAMDRMER VLKERKLV 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 502 A HA 0.000 nan 4.320 nan 0.000 0.244 502 A C 0.000 177.584 177.584 0.001 0.000 1.274 502 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 502 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 503 L N 0.973 122.197 121.223 0.002 0.000 2.042 503 L HA -0.224 4.117 4.340 0.001 0.000 0.210 503 L C 2.919 179.795 176.870 0.011 0.000 1.076 503 L CA 2.372 57.219 54.840 0.012 0.000 0.749 503 L CB -0.421 41.649 42.059 0.018 0.000 0.893 503 L HN 1.012 nan 8.230 nan 0.000 0.432 504 S N -0.973 114.731 115.700 0.006 0.000 2.383 504 S HA -0.216 4.254 4.470 0.001 0.000 0.229 504 S C 1.528 176.131 174.600 0.004 0.000 1.030 504 S CA 1.425 59.629 58.200 0.005 0.000 1.002 504 S CB -0.472 62.730 63.200 0.003 0.000 0.829 504 S HN 0.441 nan 8.310 nan 0.000 0.467 505 D N 1.590 121.991 120.400 0.003 0.000 2.117 505 D HA -0.045 4.596 4.640 0.001 0.000 0.198 505 D C 2.227 178.528 176.300 0.002 0.000 0.982 505 D CA 0.894 54.895 54.000 0.002 0.000 0.828 505 D CB -0.188 40.613 40.800 0.002 0.000 0.967 505 D HN 0.331 nan 8.370 nan 0.000 0.464 506 R N 0.736 121.239 120.500 0.005 0.000 2.092 506 R HA 0.006 4.347 4.340 0.001 0.000 0.231 506 R C 2.615 178.917 176.300 0.003 0.000 1.119 506 R CA 0.188 56.291 56.100 0.005 0.000 0.970 506 R CB -1.077 29.230 30.300 0.010 0.000 0.864 506 R HN 0.284 nan 8.270 nan 0.000 0.440 507 L N 1.296 122.522 121.223 0.005 0.000 2.083 507 L HA -0.152 4.189 4.340 0.001 0.000 0.209 507 L C 2.163 179.030 176.870 -0.004 0.000 1.083 507 L CA 1.201 56.042 54.840 0.002 0.000 0.752 507 L CB -0.252 41.810 42.059 0.006 0.000 0.899 507 L HN 0.095 nan 8.230 nan 0.000 0.433 508 E N -0.042 120.156 120.200 -0.002 0.000 2.204 508 E HA -0.164 4.187 4.350 0.001 0.000 0.194 508 E C 2.229 178.825 176.600 -0.007 0.000 0.989 508 E CA 0.935 57.332 56.400 -0.004 0.000 0.824 508 E CB -0.196 29.502 29.700 -0.002 0.000 0.756 508 E HN 0.515 nan 8.360 nan 0.000 0.477 509 L N 0.537 121.756 121.223 -0.007 0.000 2.313 509 L HA -0.012 4.328 4.340 0.001 0.000 0.214 509 L C 0.714 177.574 176.870 -0.017 0.000 1.119 509 L CA 0.081 54.916 54.840 -0.009 0.000 0.809 509 L CB 0.086 42.141 42.059 -0.006 0.000 0.933 509 L HN -0.146 nan 8.230 nan 0.000 0.449 510 V N 0.495 120.397 119.914 -0.020 0.000 2.479 510 V HA -0.007 4.113 4.120 0.001 0.000 0.281 510 V C 0.796 176.867 176.094 -0.037 0.000 1.031 510 V CA 0.057 62.337 62.300 -0.033 0.000 1.038 510 V CB 1.080 32.882 31.823 -0.035 0.000 0.981 510 V HN 0.199 nan 8.190 nan 0.000 0.478 511 S N 4.469 120.140 115.700 -0.047 0.000 2.585 511 S HA 0.533 5.004 4.470 0.001 0.000 0.273 511 S C 0.494 175.061 174.600 -0.056 0.000 1.339 511 S CA -0.141 58.031 58.200 -0.047 0.000 1.028 511 S CB 0.786 63.953 63.200 -0.053 0.000 0.906 511 S HN 1.144 nan 8.310 nan 0.000 0.528 512 A N 3.204 125.997 122.820 -0.046 0.000 2.462 512 A HA 0.399 4.720 4.320 0.001 0.000 0.243 512 A C 0.569 178.115 177.584 -0.063 0.000 1.076 512 A CA -0.155 51.855 52.037 -0.045 0.000 0.773 512 A CB 0.006 18.989 19.000 -0.028 0.000 1.010 512 A HN 0.888 nan 8.150 nan 0.000 0.493 513 S N 0.578 116.236 115.700 -0.070 0.000 2.533 513 S HA 0.080 4.550 4.470 0.001 0.000 0.282 513 S C 1.003 175.558 174.600 -0.075 0.000 1.304 513 S CA -0.103 58.040 58.200 -0.095 0.000 1.063 513 S CB 0.132 63.273 63.200 -0.099 0.000 0.881 513 S HN 0.704 nan 8.310 nan 0.000 0.493 514 E N 3.594 123.730 120.200 -0.106 0.000 2.216 514 E HA -0.042 4.309 4.350 0.001 0.000 0.192 514 E C 1.489 178.058 176.600 -0.052 0.000 0.988 514 E CA 0.864 57.216 56.400 -0.079 0.000 0.834 514 E CB -0.008 29.627 29.700 -0.109 0.000 0.772 514 E HN 0.752 nan 8.360 nan 0.000 0.479 515 I N 0.639 121.162 120.570 -0.079 0.000 2.353 515 I HA -0.183 3.988 4.170 0.001 0.000 0.248 515 I C 2.535 178.680 176.117 0.046 0.000 1.119 515 I CA 0.572 61.861 61.300 -0.018 0.000 1.417 515 I CB -0.075 37.896 38.000 -0.049 0.000 1.078 515 I HN -0.020 nan 8.210 nan 0.000 0.421 516 R N 1.847 122.355 120.500 0.012 0.000 2.073 516 R HA -0.160 4.180 4.340 0.001 0.000 0.234 516 R C 2.132 178.504 176.300 0.120 0.000 1.134 516 R CA 1.754 57.884 56.100 0.050 0.000 0.952 516 R CB -0.346 29.953 30.300 -0.002 0.000 0.850 516 R HN 0.138 nan 8.270 nan 0.000 0.433 517 K N -0.367 120.071 120.400 0.063 0.000 2.063 517 K HA -0.151 4.169 4.320 0.001 0.000 0.208 517 K C 1.952 178.595 176.600 0.072 0.000 1.048 517 K CA 1.556 57.877 56.287 0.057 0.000 0.928 517 K CB -0.300 32.212 32.500 0.021 0.000 0.713 517 K HN 0.130 nan 8.250 nan 0.000 0.442 518 L N 0.383 121.654 121.223 0.081 0.000 2.046 518 L HA -0.139 4.202 4.340 0.001 0.000 0.208 518 L C 1.983 178.915 176.870 0.104 0.000 1.077 518 L CA 1.486 56.374 54.840 0.080 0.000 0.747 518 L CB -0.503 41.609 42.059 0.088 0.000 0.896 518 L HN 0.129 nan 8.230 nan 0.000 0.432 519 F N 0.625 120.583 119.950 0.014 0.000 2.075 519 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 519 F C 2.107 177.915 175.800 0.013 0.000 1.113 519 F CA 2.068 60.079 58.000 0.019 0.000 1.218 519 F CB -0.468 38.545 39.000 0.021 0.000 0.984 519 F HN 0.194 nan 8.300 nan 0.000 0.472 520 D N 0.773 121.237 120.400 0.106 0.000 2.158 520 D HA -0.212 4.428 4.640 0.001 0.000 0.197 520 D C 2.366 178.603 176.300 -0.105 0.000 0.995 520 D CA 1.996 55.993 54.000 -0.005 0.000 0.846 520 D CB -0.414 40.440 40.800 0.090 0.000 0.941 520 D HN 0.404 nan 8.370 nan 0.000 0.456 521 I N 0.772 121.302 120.570 -0.067 0.000 2.235 521 I HA -0.148 4.022 4.170 0.001 0.000 0.241 521 I C 2.521 178.572 176.117 -0.109 0.000 1.085 521 I CA 0.809 62.068 61.300 -0.068 0.000 1.378 521 I CB -0.360 37.621 38.000 -0.031 0.000 1.076 521 I HN -0.090 nan 8.210 nan 0.000 0.415 522 A N 1.222 123.966 122.820 -0.127 0.000 1.917 522 A HA -0.242 4.078 4.320 0.001 0.000 0.219 522 A C 2.570 180.032 177.584 -0.203 0.000 1.182 522 A CA 2.189 54.145 52.037 -0.136 0.000 0.633 522 A CB -0.966 17.969 19.000 -0.108 0.000 0.819 522 A HN 0.450 nan 8.150 nan 0.000 0.448 523 A N -0.587 122.015 122.820 -0.364 0.000 1.917 523 A HA 0.054 4.375 4.320 0.001 0.000 0.219 523 A C 2.212 179.677 177.584 -0.198 0.000 1.182 523 A CA 1.852 53.663 52.037 -0.378 0.000 0.633 523 A CB -1.340 17.292 19.000 -0.614 0.000 0.819 523 A HN 0.977 nan 8.150 nan 0.000 0.448 524 G N -1.276 107.430 108.800 -0.156 0.000 3.155 524 G HA2 0.373 4.333 3.960 0.001 0.000 0.213 524 G HA3 0.373 4.333 3.960 0.001 0.000 0.213 524 G C 0.231 175.087 174.900 -0.073 0.000 1.196 524 G CA 0.004 45.047 45.100 -0.094 0.000 0.846 524 G HN 0.458 nan 8.290 nan 0.000 0.516 525 M N -0.268 119.284 119.600 -0.080 0.000 2.550 525 M HA 0.475 4.956 4.480 0.001 0.000 0.292 525 M C -0.762 175.505 176.300 -0.054 0.000 1.221 525 M CA -0.941 54.324 55.300 -0.059 0.000 0.873 525 M CB 2.728 35.294 32.600 -0.056 0.000 1.727 525 M HN -0.304 nan 8.290 nan 0.000 0.459 526 K N 0.763 121.139 120.400 -0.040 0.000 2.238 526 K HA 0.490 4.811 4.320 0.001 0.000 0.239 526 K C -0.598 175.985 176.600 -0.028 0.000 0.987 526 K CA -0.346 55.921 56.287 -0.033 0.000 0.857 526 K CB 1.300 33.784 32.500 -0.026 0.000 1.154 526 K HN 0.786 nan 8.250 nan 0.000 0.439 527 D N -1.027 119.359 120.400 -0.022 0.000 3.028 527 D HA -0.148 4.492 4.640 0.001 0.000 0.207 527 D C -0.570 175.719 176.300 -0.018 0.000 1.100 527 D CA 0.706 54.695 54.000 -0.018 0.000 0.995 527 D CB -0.939 39.850 40.800 -0.018 0.000 1.108 527 D HN 0.109 nan 8.370 nan 0.000 0.421 528 V N 1.203 121.104 119.914 -0.022 0.000 2.498 528 V HA 0.325 4.446 4.120 0.001 0.000 0.279 528 V C 0.874 176.964 176.094 -0.008 0.000 1.048 528 V CA -0.229 62.060 62.300 -0.019 0.000 0.967 528 V CB 1.397 33.203 31.823 -0.029 0.000 0.988 528 V HN 0.088 nan 8.190 nan 0.000 0.473 529 I N 3.797 124.368 120.570 0.001 0.000 2.321 529 I HA 0.261 4.431 4.170 0.001 0.000 0.291 529 I C 0.450 176.583 176.117 0.027 0.000 0.998 529 I CA 0.070 61.377 61.300 0.011 0.000 1.227 529 I CB 1.664 39.669 38.000 0.009 0.000 1.368 529 I HN 0.593 nan 8.210 nan 0.000 0.466 530 S N 5.998 121.721 115.700 0.039 0.000 2.499 530 S HA 0.357 4.828 4.470 0.001 0.000 0.275 530 S C 0.208 174.854 174.600 0.077 0.000 1.257 530 S CA -0.365 57.874 58.200 0.066 0.000 1.050 530 S CB 0.508 63.759 63.200 0.084 0.000 0.937 530 S HN 0.479 nan 8.310 nan 0.000 0.490 531 L N 5.161 126.445 121.223 0.101 0.000 3.122 531 L HA 0.437 4.777 4.340 0.001 0.000 0.274 531 L C 1.524 178.494 176.870 0.166 0.000 1.222 531 L CA 0.269 55.181 54.840 0.121 0.000 1.028 531 L CB 0.514 42.646 42.059 0.121 0.000 1.386 531 L HN 0.834 nan 8.230 nan 0.000 0.578 532 G N -0.642 108.260 108.800 0.170 0.000 3.502 532 G HA2 0.195 4.156 3.960 0.001 0.000 0.267 532 G HA3 0.195 4.156 3.960 0.001 0.000 0.267 532 G C 0.545 175.582 174.900 0.227 0.000 1.090 532 G CA -0.126 45.099 45.100 0.209 0.000 0.795 532 G HN 0.040 nan 8.290 nan 0.000 0.535 533 I N 2.112 122.803 120.570 0.203 0.000 2.452 533 I HA 0.201 4.371 4.170 0.001 0.000 0.287 533 I C 1.162 177.467 176.117 0.314 0.000 1.079 533 I CA -0.178 61.237 61.300 0.192 0.000 1.387 533 I CB 0.822 38.875 38.000 0.088 0.000 1.404 533 I HN 0.055 nan 8.210 nan 0.000 0.522 534 G N 6.473 115.487 108.800 0.356 0.000 3.949 534 G HA2 0.351 4.311 3.960 0.001 0.000 0.295 534 G HA3 0.351 4.311 3.960 0.001 0.000 0.295 534 G C 0.164 175.381 174.900 0.527 0.000 1.286 534 G CA -0.218 45.220 45.100 0.562 0.000 1.171 534 G HN 0.779 nan 8.290 nan 0.000 0.586 535 E N -0.709 119.700 120.200 0.349 0.000 2.412 535 E HA 0.463 4.813 4.350 0.001 0.000 0.279 535 E C -3.251 173.279 176.600 -0.117 0.000 0.984 535 E CA -2.303 54.241 56.400 0.241 0.000 0.788 535 E CB 1.486 31.291 29.700 0.175 0.000 1.277 535 E HN -0.125 nan 8.360 nan 0.000 0.455 536 P HA 0.013 nan 4.420 nan 0.000 0.269 536 P C -0.186 177.024 177.300 -0.150 0.000 1.209 536 P CA 0.056 63.067 63.100 -0.148 0.000 0.776 536 P CB 0.506 32.322 31.700 0.193 0.000 0.876 537 D N 1.649 121.833 120.400 -0.360 0.000 2.346 537 D HA -0.026 4.614 4.640 0.001 0.000 0.206 537 D C 0.334 176.478 176.300 -0.260 0.000 1.001 537 D CA 0.340 54.144 54.000 -0.327 0.000 0.871 537 D CB -0.301 40.255 40.800 -0.407 0.000 0.943 537 D HN 0.208 nan 8.370 nan 0.000 0.518 538 F N 1.896 121.823 119.950 -0.038 0.000 2.496 538 F HA 0.190 4.717 4.527 0.001 0.000 0.344 538 F C 1.321 177.136 175.800 0.025 0.000 1.155 538 F CA -0.479 57.507 58.000 -0.024 0.000 1.302 538 F CB 0.262 39.227 39.000 -0.057 0.000 1.159 538 F HN -0.241 nan 8.300 nan 0.000 0.595 539 D N 0.135 120.673 120.400 0.229 0.000 2.348 539 D HA 0.129 4.770 4.640 0.001 0.000 0.249 539 D C -0.413 175.984 176.300 0.162 0.000 1.110 539 D CA -0.180 53.923 54.000 0.171 0.000 0.967 539 D CB 1.140 42.018 40.800 0.129 0.000 1.139 539 D HN 0.420 nan 8.370 nan 0.000 0.466 540 T N 2.827 117.481 114.554 0.167 0.000 2.916 540 T HA 0.210 4.560 4.350 0.001 0.000 0.303 540 T C -2.151 172.552 174.700 0.005 0.000 1.025 540 T CA -0.796 61.354 62.100 0.083 0.000 1.142 540 T CB 0.817 69.796 68.868 0.186 0.000 0.947 540 T HN 0.215 nan 8.240 nan 0.000 0.544 541 P HA 0.045 nan 4.420 nan 0.000 0.262 541 P C 0.710 177.918 177.300 -0.154 0.000 1.182 541 P CA 0.035 63.061 63.100 -0.124 0.000 0.761 541 P CB 0.493 32.066 31.700 -0.213 0.000 0.795 542 Q N 3.938 123.719 119.800 -0.032 0.000 2.133 542 Q HA -0.272 4.069 4.340 0.001 0.000 0.208 542 Q C 1.923 177.877 176.000 -0.076 0.000 0.991 542 Q CA 2.042 57.833 55.803 -0.020 0.000 0.867 542 Q CB -0.696 28.049 28.738 0.012 0.000 0.911 542 Q HN 0.608 nan 8.270 nan 0.000 0.417 543 H N -1.084 117.891 119.070 -0.157 0.000 2.421 543 H HA -0.082 4.475 4.556 0.001 0.000 0.298 543 H C 1.937 177.083 175.328 -0.303 0.000 1.087 543 H CA 1.511 57.394 56.048 -0.275 0.000 1.330 543 H CB -0.508 29.075 29.762 -0.298 0.000 1.388 543 H HN 0.394 nan 8.280 nan 0.000 0.526 544 I N 1.104 121.219 120.570 -0.758 0.000 2.353 544 I HA -0.189 3.982 4.170 0.001 0.000 0.248 544 I C 2.513 178.621 176.117 -0.015 0.000 1.119 544 I CA 0.989 62.038 61.300 -0.419 0.000 1.417 544 I CB -0.165 37.429 38.000 -0.677 0.000 1.078 544 I HN 0.135 nan 8.210 nan 0.000 0.421 545 K N 0.557 120.986 120.400 0.048 0.000 2.097 545 K HA -0.163 4.157 4.320 0.001 0.000 0.206 545 K C 1.990 178.674 176.600 0.140 0.000 1.049 545 K CA 1.077 57.518 56.287 0.256 0.000 0.933 545 K CB -0.070 32.532 32.500 0.170 0.000 0.717 545 K HN 0.226 nan 8.250 nan 0.000 0.442 546 E N 0.243 120.442 120.200 -0.002 0.000 2.150 546 E HA -0.159 4.192 4.350 0.001 0.000 0.193 546 E C 1.909 178.523 176.600 0.023 0.000 0.985 546 E CA 1.276 57.648 56.400 -0.046 0.000 0.814 546 E CB -0.275 29.334 29.700 -0.152 0.000 0.752 546 E HN 0.496 nan 8.360 nan 0.000 0.466 547 Y N 0.772 121.133 120.300 0.101 0.000 2.242 547 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 547 Y C 2.474 178.543 175.900 0.281 0.000 1.137 547 Y CA 0.653 58.853 58.100 0.167 0.000 1.181 547 Y CB -0.091 38.407 38.460 0.062 0.000 0.989 547 Y HN 0.047 nan 8.280 nan 0.000 0.527 548 A N 0.449 123.525 122.820 0.428 0.000 1.898 548 A HA -0.184 4.136 4.320 0.001 0.000 0.216 548 A C 2.073 179.764 177.584 0.180 0.000 1.181 548 A CA 1.566 53.843 52.037 0.401 0.000 0.620 548 A CB -0.399 18.863 19.000 0.436 0.000 0.819 548 A HN 0.362 nan 8.150 nan 0.000 0.442 549 K N -0.493 119.972 120.400 0.108 0.000 2.057 549 K HA -0.174 4.147 4.320 0.001 0.000 0.207 549 K C 2.101 178.700 176.600 -0.002 0.000 1.049 549 K CA 1.474 57.762 56.287 0.000 0.000 0.931 549 K CB -0.132 32.367 32.500 -0.001 0.000 0.714 549 K HN 0.712 nan 8.250 nan 0.000 0.440 550 E N 0.921 121.171 120.200 0.084 0.000 2.077 550 E HA -0.188 4.162 4.350 0.001 0.000 0.193 550 E C 1.935 178.507 176.600 -0.047 0.000 0.989 550 E CA 1.039 57.487 56.400 0.080 0.000 0.800 550 E CB -0.029 29.820 29.700 0.248 0.000 0.746 550 E HN 0.311 nan 8.360 nan 0.000 0.452 551 A N 0.927 123.704 122.820 -0.073 0.000 1.933 551 A HA -0.128 4.192 4.320 0.001 0.000 0.218 551 A C 2.178 179.634 177.584 -0.214 0.000 1.175 551 A CA 0.987 52.813 52.037 -0.352 0.000 0.628 551 A CB -0.551 18.378 19.000 -0.118 0.000 0.814 551 A HN 0.322 nan 8.150 nan 0.000 0.444 552 L N -0.566 120.537 121.223 -0.201 0.000 2.056 552 L HA -0.165 4.176 4.340 0.001 0.000 0.207 552 L C 1.913 178.664 176.870 -0.199 0.000 1.078 552 L CA 1.335 55.992 54.840 -0.305 0.000 0.749 552 L CB -0.533 41.283 42.059 -0.405 0.000 0.901 552 L HN 0.304 nan 8.230 nan 0.000 0.433 553 D N 0.146 120.460 120.400 -0.143 0.000 2.178 553 D HA -0.143 4.498 4.640 0.001 0.000 0.202 553 D C 1.904 178.149 176.300 -0.091 0.000 0.974 553 D CA 1.090 55.031 54.000 -0.099 0.000 0.841 553 D CB -0.012 40.751 40.800 -0.063 0.000 0.953 553 D HN 0.262 nan 8.370 nan 0.000 0.478 554 K N -0.198 120.129 120.400 -0.122 0.000 2.487 554 K HA 0.132 4.453 4.320 0.001 0.000 0.192 554 K C 0.952 177.499 176.600 -0.088 0.000 1.027 554 K CA 0.406 56.624 56.287 -0.114 0.000 1.054 554 K CB 0.414 32.798 32.500 -0.193 0.000 0.824 554 K HN 0.106 nan 8.250 nan 0.000 0.510 555 G N 1.906 110.649 108.800 -0.094 0.000 2.198 555 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 555 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 555 G C 0.029 174.916 174.900 -0.021 0.000 1.042 555 G CA -0.205 44.859 45.100 -0.058 0.000 0.791 555 G HN 0.262 nan 8.290 nan 0.000 0.502 556 L N 1.669 122.866 121.223 -0.043 0.000 2.423 556 L HA 0.332 4.672 4.340 0.001 0.000 0.249 556 L C 1.518 178.450 176.870 0.103 0.000 1.276 556 L CA 0.575 55.436 54.840 0.035 0.000 1.199 556 L CB -0.212 41.837 42.059 -0.017 0.000 1.407 556 L HN 0.402 nan 8.230 nan 0.000 0.410 557 T N -4.983 109.544 114.554 -0.046 0.000 3.145 557 T HA 0.221 4.572 4.350 0.001 0.000 0.281 557 T C 0.640 175.150 174.700 -0.316 0.000 1.003 557 T CA -0.377 61.660 62.100 -0.106 0.000 0.901 557 T CB 0.037 68.763 68.868 -0.237 0.000 1.112 557 T HN 0.247 nan 8.240 nan 0.000 0.535 558 H N 0.213 119.278 119.070 -0.008 0.000 2.570 558 H HA 0.412 4.969 4.556 0.001 0.000 0.342 558 H C -0.440 174.861 175.328 -0.046 0.000 1.245 558 H CA -0.866 55.141 56.048 -0.068 0.000 1.318 558 H CB 0.536 30.294 29.762 -0.006 0.000 1.694 558 H HN 0.121 nan 8.280 nan 0.000 0.592 559 Y N -0.278 120.121 120.300 0.165 0.000 2.578 559 Y HA 0.260 4.811 4.550 0.001 0.000 0.339 559 Y C 1.290 177.236 175.900 0.078 0.000 1.231 559 Y CA 0.646 58.799 58.100 0.088 0.000 1.461 559 Y CB 0.310 38.807 38.460 0.062 0.000 1.323 559 Y HN 0.623 nan 8.280 nan 0.000 0.590 560 G N 1.635 110.582 108.800 0.245 0.000 2.788 560 G HA2 0.621 4.582 3.960 0.001 0.000 0.293 560 G HA3 0.621 4.582 3.960 0.001 0.000 0.293 560 G C -2.951 172.013 174.900 0.106 0.000 1.305 560 G CA -2.000 43.187 45.100 0.145 0.000 1.005 560 G HN 0.337 nan 8.290 nan 0.000 0.496 561 P HA 0.112 nan 4.420 nan 0.000 0.268 561 P C 0.410 177.726 177.300 0.026 0.000 1.208 561 P CA -0.113 63.008 63.100 0.035 0.000 0.777 561 P CB 0.738 32.457 31.700 0.032 0.000 0.875 562 N N 0.974 119.673 118.700 -0.002 0.000 2.223 562 N HA -0.136 4.605 4.740 0.001 0.000 0.185 562 N C 1.475 176.990 175.510 0.008 0.000 1.016 562 N CA 0.589 53.633 53.050 -0.012 0.000 0.863 562 N CB -0.424 38.036 38.487 -0.045 0.000 0.983 562 N HN 0.417 nan 8.380 nan 0.000 0.429 563 I N -0.252 120.326 120.570 0.014 0.000 3.251 563 I HA 0.074 4.244 4.170 0.001 0.000 0.277 563 I C 0.516 176.653 176.117 0.034 0.000 1.268 563 I CA 0.134 61.446 61.300 0.021 0.000 1.449 563 I CB -0.251 37.761 38.000 0.019 0.000 1.083 563 I HN 0.177 nan 8.210 nan 0.000 0.464 564 G N 0.591 109.415 108.800 0.040 0.000 2.587 564 G HA2 -0.114 3.846 3.960 0.001 0.000 0.686 564 G HA3 -0.114 3.846 3.960 0.001 0.000 0.686 564 G C -0.623 174.305 174.900 0.047 0.000 1.236 564 G CA -0.860 44.270 45.100 0.051 0.000 0.820 564 G HN 0.098 nan 8.290 nan 0.000 0.645 565 L N 1.110 122.365 121.223 0.053 0.000 2.490 565 L HA 0.095 4.436 4.340 0.001 0.000 0.274 565 L C 2.172 179.063 176.870 0.035 0.000 1.201 565 L CA -0.583 54.289 54.840 0.052 0.000 0.869 565 L CB 0.499 42.598 42.059 0.067 0.000 1.123 565 L HN 0.671 nan 8.230 nan 0.000 0.484 566 L N 2.772 124.014 121.223 0.031 0.000 2.083 566 L HA -0.202 4.139 4.340 0.001 0.000 0.209 566 L C 2.341 179.215 176.870 0.007 0.000 1.083 566 L CA 1.798 56.649 54.840 0.018 0.000 0.752 566 L CB -0.599 41.471 42.059 0.019 0.000 0.899 566 L HN 0.775 nan 8.230 nan 0.000 0.433 567 E N -0.928 119.281 120.200 0.014 0.000 2.085 567 E HA -0.275 4.075 4.350 0.001 0.000 0.194 567 E C 2.164 178.747 176.600 -0.027 0.000 0.994 567 E CA 1.539 57.935 56.400 -0.005 0.000 0.801 567 E CB -0.212 29.490 29.700 0.004 0.000 0.743 567 E HN 0.448 nan 8.360 nan 0.000 0.453 568 L N 1.158 122.371 121.223 -0.017 0.000 2.072 568 L HA -0.076 4.264 4.340 0.001 0.000 0.205 568 L C 2.256 179.102 176.870 -0.040 0.000 1.079 568 L CA 1.597 56.421 54.840 -0.027 0.000 0.752 568 L CB -0.314 41.744 42.059 -0.002 0.000 0.906 568 L HN -0.013 nan 8.230 nan 0.000 0.436 569 R N -0.382 120.099 120.500 -0.032 0.000 2.096 569 R HA -0.156 4.184 4.340 0.001 0.000 0.235 569 R C 2.114 178.377 176.300 -0.062 0.000 1.127 569 R CA 1.727 57.794 56.100 -0.054 0.000 0.968 569 R CB -0.272 30.015 30.300 -0.022 0.000 0.861 569 R HN 0.543 nan 8.270 nan 0.000 0.440 570 E N 0.169 120.344 120.200 -0.041 0.000 2.106 570 E HA -0.127 4.224 4.350 0.001 0.000 0.192 570 E C 2.011 178.585 176.600 -0.044 0.000 0.984 570 E CA 0.998 57.375 56.400 -0.038 0.000 0.806 570 E CB -0.039 29.646 29.700 -0.026 0.000 0.750 570 E HN 0.348 nan 8.360 nan 0.000 0.458 571 A N 1.151 123.944 122.820 -0.044 0.000 1.930 571 A HA -0.144 4.176 4.320 0.001 0.000 0.217 571 A C 2.146 179.707 177.584 -0.038 0.000 1.175 571 A CA 0.943 52.965 52.037 -0.025 0.000 0.627 571 A CB -0.488 18.501 19.000 -0.018 0.000 0.815 571 A HN 0.126 nan 8.150 nan 0.000 0.443 572 I N -0.307 120.194 120.570 -0.116 0.000 2.252 572 I HA -0.249 3.921 4.170 0.001 0.000 0.245 572 I C 2.948 178.959 176.117 -0.178 0.000 1.102 572 I CA 0.932 62.067 61.300 -0.275 0.000 1.385 572 I CB -0.302 37.354 38.000 -0.573 0.000 1.064 572 I HN 0.355 nan 8.210 nan 0.000 0.414 573 A N 0.258 123.010 122.820 -0.113 0.000 1.902 573 A HA -0.275 4.046 4.320 0.001 0.000 0.217 573 A C 2.328 179.882 177.584 -0.051 0.000 1.181 573 A CA 1.979 53.975 52.037 -0.069 0.000 0.623 573 A CB -0.612 18.355 19.000 -0.055 0.000 0.818 573 A HN 0.505 nan 8.150 nan 0.000 0.443 574 E N -0.241 119.934 120.200 -0.042 0.000 2.072 574 E HA -0.219 4.131 4.350 0.001 0.000 0.191 574 E C 2.127 178.712 176.600 -0.025 0.000 0.985 574 E CA 1.265 57.648 56.400 -0.029 0.000 0.801 574 E CB -0.115 29.575 29.700 -0.017 0.000 0.750 574 E HN 0.487 nan 8.360 nan 0.000 0.452 575 K N 1.090 121.483 120.400 -0.011 0.000 2.057 575 K HA -0.156 4.164 4.320 0.001 0.000 0.207 575 K C 2.186 178.783 176.600 -0.005 0.000 1.049 575 K CA 1.040 57.331 56.287 0.006 0.000 0.931 575 K CB -0.360 32.184 32.500 0.073 0.000 0.714 575 K HN 0.248 nan 8.250 nan 0.000 0.440 576 L N 0.894 122.114 121.223 -0.004 0.000 2.046 576 L HA -0.176 4.165 4.340 0.001 0.000 0.208 576 L C 2.745 179.617 176.870 0.002 0.000 1.077 576 L CA 1.364 56.218 54.840 0.022 0.000 0.747 576 L CB -0.446 41.636 42.059 0.039 0.000 0.896 576 L HN 0.151 nan 8.230 nan 0.000 0.432 577 K N 0.721 121.109 120.400 -0.020 0.000 2.001 577 K HA -0.153 4.168 4.320 0.001 0.000 0.208 577 K C 2.031 178.611 176.600 -0.033 0.000 1.048 577 K CA 1.613 57.883 56.287 -0.029 0.000 0.932 577 K CB -0.042 32.434 32.500 -0.040 0.000 0.715 577 K HN 0.083 nan 8.250 nan 0.000 0.437 578 K N -0.009 120.364 120.400 -0.045 0.000 2.001 578 K HA -0.113 4.207 4.320 0.001 0.000 0.208 578 K C 2.391 178.946 176.600 -0.074 0.000 1.048 578 K CA 1.766 58.015 56.287 -0.063 0.000 0.932 578 K CB -0.103 32.347 32.500 -0.083 0.000 0.715 578 K HN 0.260 nan 8.250 nan 0.000 0.437 579 Q N 0.085 119.837 119.800 -0.080 0.000 2.212 579 Q HA -0.037 4.303 4.340 0.001 0.000 0.199 579 Q C 0.955 176.925 176.000 -0.050 0.000 0.950 579 Q CA 1.158 56.909 55.803 -0.086 0.000 0.863 579 Q CB 0.113 28.793 28.738 -0.095 0.000 0.944 579 Q HN 0.399 nan 8.270 nan 0.000 0.465 580 N N -1.345 117.345 118.700 -0.015 0.000 2.197 580 N HA 0.147 4.888 4.740 0.001 0.000 0.201 580 N C 0.461 175.983 175.510 0.019 0.000 1.148 580 N CA 0.380 53.437 53.050 0.013 0.000 0.883 580 N CB 1.490 40.006 38.487 0.048 0.000 1.012 580 N HN 0.225 nan 8.380 nan 0.000 0.507 581 G N 1.308 110.112 108.800 0.006 0.000 2.153 581 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 581 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 581 G C -0.112 174.796 174.900 0.014 0.000 0.994 581 G CA 0.028 45.133 45.100 0.009 0.000 0.698 581 G HN 0.281 nan 8.290 nan 0.000 0.521 582 I N 0.428 121.012 120.570 0.022 0.000 2.331 582 I HA 0.410 4.580 4.170 0.001 0.000 0.292 582 I C 0.223 176.317 176.117 -0.038 0.000 0.998 582 I CA -0.776 60.546 61.300 0.036 0.000 1.267 582 I CB 1.602 39.670 38.000 0.114 0.000 1.386 582 I HN 0.117 nan 8.210 nan 0.000 0.476 583 E N 6.300 126.417 120.200 -0.138 0.000 2.081 583 E HA 0.646 4.997 4.350 0.001 0.000 0.276 583 E C -1.199 175.158 176.600 -0.404 0.000 0.950 583 E CA -0.430 55.841 56.400 -0.215 0.000 0.776 583 E CB 1.157 30.732 29.700 -0.209 0.000 1.094 583 E HN 0.644 nan 8.360 nan 0.000 0.402 584 A N 4.415 127.091 122.820 -0.240 0.000 2.398 584 A HA 0.403 4.724 4.320 0.001 0.000 0.301 584 A C -1.170 176.354 177.584 -0.100 0.000 1.041 584 A CA -0.947 50.964 52.037 -0.209 0.000 0.711 584 A CB 1.216 20.233 19.000 0.029 0.000 1.240 584 A HN 0.624 nan 8.150 nan 0.000 0.420 585 D N 3.966 124.318 120.400 -0.080 0.000 2.358 585 D HA 0.231 4.871 4.640 0.001 0.000 0.258 585 D C -1.095 175.201 176.300 -0.007 0.000 1.223 585 D CA -1.701 52.276 54.000 -0.038 0.000 0.886 585 D CB 1.167 41.953 40.800 -0.024 0.000 1.120 585 D HN 0.219 nan 8.370 nan 0.000 0.482 586 P HA -0.155 nan 4.420 nan 0.000 0.220 586 P C 0.698 177.999 177.300 0.002 0.000 1.148 586 P CA 1.053 64.147 63.100 -0.011 0.000 0.803 586 P CB 0.369 32.055 31.700 -0.023 0.000 0.782 587 K N -0.376 120.027 120.400 0.005 0.000 2.217 587 K HA -0.013 4.308 4.320 0.001 0.000 0.202 587 K C 1.778 178.392 176.600 0.022 0.000 1.051 587 K CA 1.901 58.195 56.287 0.013 0.000 0.952 587 K CB -0.221 32.286 32.500 0.011 0.000 0.736 587 K HN 0.315 nan 8.250 nan 0.000 0.453 588 T N -3.696 110.875 114.554 0.030 0.000 3.046 588 T HA 0.172 4.522 4.350 0.001 0.000 0.270 588 T C 0.967 175.700 174.700 0.055 0.000 0.920 588 T CA -0.437 61.689 62.100 0.042 0.000 0.874 588 T CB 0.357 69.255 68.868 0.050 0.000 1.214 588 T HN 0.006 nan 8.240 nan 0.000 0.536 589 E N 0.799 121.042 120.200 0.070 0.000 2.603 589 E HA 0.444 4.794 4.350 0.001 0.000 0.211 589 E C -0.520 176.146 176.600 0.110 0.000 0.995 589 E CA -0.111 56.363 56.400 0.123 0.000 0.990 589 E CB 0.874 30.715 29.700 0.234 0.000 1.036 589 E HN 0.570 nan 8.360 nan 0.000 0.475 590 I N 1.601 122.207 120.570 0.060 0.000 2.569 590 I HA 0.395 4.566 4.170 0.001 0.000 0.290 590 I C -0.823 175.316 176.117 0.037 0.000 1.088 590 I CA -0.713 60.617 61.300 0.049 0.000 1.047 590 I CB 2.025 40.032 38.000 0.012 0.000 1.237 590 I HN -0.035 nan 8.210 nan 0.000 0.421 591 M N 6.660 126.291 119.600 0.053 0.000 2.327 591 M HA 0.554 5.035 4.480 0.001 0.000 0.298 591 M C -1.705 174.652 176.300 0.095 0.000 1.065 591 M CA -0.638 54.691 55.300 0.048 0.000 0.916 591 M CB 2.136 34.745 32.600 0.015 0.000 1.630 591 M HN 0.299 nan 8.290 nan 0.000 0.442 592 V N 5.745 125.716 119.914 0.096 0.000 2.607 592 V HA 0.511 4.632 4.120 0.001 0.000 0.289 592 V C -0.130 176.024 176.094 0.100 0.000 1.053 592 V CA -0.431 61.959 62.300 0.150 0.000 0.996 592 V CB 1.360 33.268 31.823 0.142 0.000 0.995 592 V HN 0.816 nan 8.190 nan 0.000 0.476 593 L N 3.473 124.760 121.223 0.107 0.000 2.303 593 L HA 0.504 4.844 4.340 0.001 0.000 0.256 593 L C -0.665 176.244 176.870 0.064 0.000 1.034 593 L CA -0.974 53.892 54.840 0.044 0.000 0.832 593 L CB 1.942 43.988 42.059 -0.022 0.000 1.403 593 L HN 0.308 nan 8.230 nan 0.000 0.419 594 L N 2.646 123.892 121.223 0.039 0.000 2.391 594 L HA 0.351 4.691 4.340 0.001 0.000 0.249 594 L C 0.658 177.560 176.870 0.054 0.000 1.308 594 L CA 0.564 55.436 54.840 0.054 0.000 1.209 594 L CB -1.341 40.743 42.059 0.042 0.000 1.401 594 L HN 0.867 nan 8.230 nan 0.000 0.416 595 G N 1.432 110.274 108.800 0.070 0.000 2.705 595 G HA2 -0.071 3.890 3.960 0.001 0.000 0.686 595 G HA3 -0.071 3.890 3.960 0.001 0.000 0.686 595 G C 0.701 175.590 174.900 -0.018 0.000 1.285 595 G CA -0.296 44.836 45.100 0.053 0.000 0.800 595 G HN 0.575 nan 8.290 nan 0.000 0.611 596 A N 0.600 123.378 122.820 -0.070 0.000 2.067 596 A HA -0.011 4.309 4.320 0.001 0.000 0.219 596 A C 2.181 179.694 177.584 -0.117 0.000 1.158 596 A CA 2.001 53.935 52.037 -0.172 0.000 0.661 596 A CB -0.396 18.469 19.000 -0.225 0.000 0.801 596 A HN 0.954 nan 8.150 nan 0.000 0.452 597 N N -0.387 118.362 118.700 0.081 0.000 2.192 597 N HA -0.218 4.523 4.740 0.001 0.000 0.188 597 N C 1.799 177.387 175.510 0.131 0.000 1.013 597 N CA 1.388 54.601 53.050 0.272 0.000 0.863 597 N CB -0.124 38.517 38.487 0.256 0.000 0.990 597 N HN 0.644 nan 8.380 nan 0.000 0.430 598 Q N -0.046 119.736 119.800 -0.030 0.000 2.226 598 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 598 Q C 2.059 177.919 176.000 -0.233 0.000 0.975 598 Q CA 1.029 56.767 55.803 -0.107 0.000 0.866 598 Q CB -0.073 28.598 28.738 -0.112 0.000 0.915 598 Q HN 0.439 nan 8.270 nan 0.000 0.440 599 A N 0.385 122.966 122.820 -0.397 0.000 1.978 599 A HA -0.188 4.133 4.320 0.001 0.000 0.220 599 A C 1.687 178.956 177.584 -0.524 0.000 1.170 599 A CA 1.235 52.944 52.037 -0.546 0.000 0.636 599 A CB -0.737 17.821 19.000 -0.736 0.000 0.810 599 A HN 0.332 nan 8.150 nan 0.000 0.448 600 F N -0.647 119.284 119.950 -0.032 0.000 2.098 600 F HA -0.055 4.472 4.527 0.000 0.000 0.294 600 F C 2.210 177.968 175.800 -0.071 0.000 1.107 600 F CA 1.119 59.107 58.000 -0.020 0.000 1.234 600 F CB -0.479 38.572 39.000 0.084 0.000 1.002 600 F HN 0.151 nan 8.300 nan 0.000 0.472 601 L N -0.076 121.183 121.223 0.060 0.000 1.994 601 L HA -0.240 4.101 4.340 0.001 0.000 0.208 601 L C 2.298 179.052 176.870 -0.195 0.000 1.071 601 L CA 1.793 56.607 54.840 -0.043 0.000 0.745 601 L CB -0.312 41.710 42.059 -0.062 0.000 0.892 601 L HN 0.260 nan 8.230 nan 0.000 0.431 602 M N -1.044 118.321 119.600 -0.392 0.000 2.175 602 M HA -0.112 4.369 4.480 0.001 0.000 0.264 602 M C 2.111 178.274 176.300 -0.227 0.000 1.063 602 M CA 1.646 56.621 55.300 -0.541 0.000 1.119 602 M CB -0.734 31.478 32.600 -0.647 0.000 1.377 602 M HN 0.357 nan 8.290 nan 0.000 0.415 603 G N 0.452 109.143 108.800 -0.182 0.000 2.404 603 G HA2 -0.151 3.809 3.960 0.001 0.000 0.215 603 G HA3 -0.151 3.809 3.960 0.001 0.000 0.215 603 G C 1.485 176.338 174.900 -0.078 0.000 1.174 603 G CA 0.495 45.538 45.100 -0.095 0.000 0.780 603 G HN 0.321 nan 8.290 nan 0.000 0.537 604 L N 0.897 122.026 121.223 -0.158 0.000 2.131 604 L HA -0.055 4.285 4.340 0.001 0.000 0.210 604 L C 2.958 179.503 176.870 -0.542 0.000 1.092 604 L CA 0.976 55.544 54.840 -0.455 0.000 0.759 604 L CB -0.200 41.723 42.059 -0.225 0.000 0.903 604 L HN 0.142 nan 8.230 nan 0.000 0.435 605 S N -0.226 115.361 115.700 -0.188 0.000 2.547 605 S HA -0.026 4.444 4.470 0.001 0.000 0.235 605 S C 1.946 176.562 174.600 0.026 0.000 0.980 605 S CA 0.789 58.980 58.200 -0.014 0.000 0.941 605 S CB -0.080 63.288 63.200 0.280 0.000 0.763 605 S HN 0.471 nan 8.310 nan 0.000 0.532 606 A N 0.429 123.248 122.820 -0.002 0.000 2.167 606 A HA 0.260 4.580 4.320 0.001 0.000 0.214 606 A C 1.338 179.147 177.584 0.375 0.000 1.151 606 A CA 0.687 52.829 52.037 0.175 0.000 0.735 606 A CB -0.366 18.717 19.000 0.137 0.000 0.802 606 A HN 0.700 nan 8.150 nan 0.000 0.467 607 F N -4.606 115.466 119.950 0.203 0.000 2.764 607 F HA 0.398 4.925 4.527 0.001 0.000 0.393 607 F C -0.230 175.659 175.800 0.148 0.000 0.854 607 F CA -1.085 57.058 58.000 0.239 0.000 1.003 607 F CB 0.050 39.270 39.000 0.367 0.000 1.085 607 F HN -0.121 nan 8.300 nan 0.000 0.592 608 L N 4.019 124.942 121.223 -0.500 0.000 2.559 608 L HA 0.279 4.619 4.340 0.001 0.000 0.274 608 L C 0.022 176.878 176.870 -0.023 0.000 1.205 608 L CA 0.310 55.028 54.840 -0.203 0.000 0.907 608 L CB 0.177 42.035 42.059 -0.334 0.000 1.153 608 L HN 0.067 nan 8.230 nan 0.000 0.490 609 K N 2.958 123.389 120.400 0.052 0.000 2.168 609 K HA 0.328 4.649 4.320 0.001 0.000 0.239 609 K C -0.743 175.877 176.600 0.033 0.000 0.999 609 K CA -0.920 55.395 56.287 0.046 0.000 0.900 609 K CB 0.499 33.037 32.500 0.064 0.000 1.111 609 K HN 0.466 nan 8.250 nan 0.000 0.452 610 D N 0.507 120.923 120.400 0.027 0.000 2.531 610 D HA 0.067 4.708 4.640 0.001 0.000 0.239 610 D C 1.159 177.476 176.300 0.028 0.000 1.144 610 D CA 1.445 55.459 54.000 0.022 0.000 0.869 610 D CB 0.245 41.056 40.800 0.018 0.000 1.160 610 D HN 0.726 nan 8.370 nan 0.000 0.484 611 G N 2.713 111.529 108.800 0.026 0.000 2.189 611 G HA2 -0.334 3.626 3.960 0.001 0.000 0.267 611 G HA3 -0.334 3.626 3.960 0.001 0.000 0.267 611 G C 0.287 175.211 174.900 0.040 0.000 0.975 611 G CA 0.257 45.375 45.100 0.030 0.000 0.644 611 G HN 0.594 nan 8.290 nan 0.000 0.537 612 E N 0.963 121.192 120.200 0.048 0.000 2.392 612 E HA 0.356 4.707 4.350 0.001 0.000 0.264 612 E C 0.256 176.895 176.600 0.066 0.000 1.024 612 E CA 0.068 56.507 56.400 0.066 0.000 0.903 612 E CB 0.598 30.352 29.700 0.090 0.000 0.963 612 E HN 0.593 nan 8.360 nan 0.000 0.432 613 E N 1.130 121.374 120.200 0.074 0.000 2.277 613 E HA 0.308 4.659 4.350 0.001 0.000 0.274 613 E C -1.011 175.641 176.600 0.087 0.000 1.022 613 E CA -0.560 55.883 56.400 0.072 0.000 0.853 613 E CB 1.634 31.378 29.700 0.072 0.000 1.086 613 E HN 0.106 nan 8.360 nan 0.000 0.397 614 V N 4.065 124.022 119.914 0.073 0.000 2.407 614 V HA 0.209 4.329 4.120 0.001 0.000 0.291 614 V C -0.297 175.828 176.094 0.051 0.000 1.018 614 V CA -0.711 61.634 62.300 0.076 0.000 0.842 614 V CB 1.028 32.889 31.823 0.064 0.000 0.996 614 V HN 0.553 nan 8.190 nan 0.000 0.426 615 L N 6.134 127.394 121.223 0.061 0.000 2.410 615 L HA 0.439 4.779 4.340 0.001 0.000 0.273 615 L C -0.388 176.477 176.870 -0.009 0.000 1.144 615 L CA 0.252 55.111 54.840 0.032 0.000 0.863 615 L CB 0.483 42.584 42.059 0.070 0.000 1.140 615 L HN 0.508 nan 8.230 nan 0.000 0.463 616 I N 5.525 126.073 120.570 -0.036 0.000 2.437 616 I HA 0.291 4.462 4.170 0.001 0.000 0.279 616 I C -2.293 173.792 176.117 -0.054 0.000 1.028 616 I CA -2.019 59.263 61.300 -0.029 0.000 1.142 616 I CB 1.744 39.752 38.000 0.014 0.000 1.266 616 I HN 0.303 nan 8.210 nan 0.000 0.461 617 P HA 0.075 nan 4.420 nan 0.000 0.267 617 P C -0.427 176.830 177.300 -0.072 0.000 1.205 617 P CA 0.101 63.153 63.100 -0.080 0.000 0.765 617 P CB 0.561 32.225 31.700 -0.061 0.000 0.828 618 T N 1.228 115.711 114.554 -0.118 0.000 2.912 618 T HA 0.588 4.939 4.350 0.001 0.000 0.288 618 T C -2.862 171.734 174.700 -0.173 0.000 1.030 618 T CA -3.137 58.888 62.100 -0.124 0.000 1.020 618 T CB 1.198 70.004 68.868 -0.103 0.000 1.056 618 T HN -0.010 nan 8.240 nan 0.000 0.480 619 P HA 0.417 nan 4.420 nan 0.000 0.265 619 P C -1.009 176.133 177.300 -0.262 0.000 1.193 619 P CA -0.070 62.860 63.100 -0.283 0.000 0.765 619 P CB 0.322 31.589 31.700 -0.722 0.000 0.823 620 A N 3.646 126.406 122.820 -0.099 0.000 2.413 620 A HA 0.582 4.902 4.320 0.001 0.000 0.307 620 A C -0.813 176.725 177.584 -0.076 0.000 1.087 620 A CA -0.879 51.114 52.037 -0.074 0.000 0.750 620 A CB 0.655 19.675 19.000 0.034 0.000 1.296 620 A HN 0.539 nan 8.150 nan 0.000 0.423 621 F N 2.018 121.666 119.950 -0.504 0.000 2.607 621 F HA 0.200 4.728 4.527 0.000 0.000 0.374 621 F C 1.647 177.086 175.800 -0.602 0.000 1.104 621 F CA 0.369 58.011 58.000 -0.596 0.000 1.296 621 F CB 1.031 39.452 39.000 -0.966 0.000 1.085 621 F HN 0.546 nan 8.300 nan 0.000 0.584 622 V N 1.312 120.722 119.914 -0.840 0.000 2.828 622 V HA -0.200 3.921 4.120 0.001 0.000 0.260 622 V C 1.592 177.164 176.094 -0.870 0.000 1.101 622 V CA 2.091 63.928 62.300 -0.772 0.000 1.123 622 V CB -0.932 30.551 31.823 -0.568 0.000 0.704 622 V HN 0.797 nan 8.190 nan 0.000 0.493 623 S N -0.830 114.021 115.700 -1.415 0.000 2.470 623 S HA 0.068 4.539 4.470 0.001 0.000 0.225 623 S C 1.663 176.047 174.600 -0.361 0.000 1.006 623 S CA 0.821 58.553 58.200 -0.779 0.000 0.934 623 S CB -0.374 62.425 63.200 -0.668 0.000 0.778 623 S HN 0.695 nan 8.310 nan 0.000 0.517 624 Y N 2.275 122.294 120.300 -0.467 0.000 2.049 624 Y HA -0.147 4.403 4.550 0.001 0.000 0.277 624 Y C 2.808 178.604 175.900 -0.173 0.000 1.143 624 Y CA 0.298 58.214 58.100 -0.306 0.000 1.115 624 Y CB -1.613 36.694 38.460 -0.256 0.000 0.975 624 Y HN 0.259 nan 8.280 nan 0.000 0.487 625 A N 0.443 123.269 122.820 0.010 0.000 1.865 625 A HA -0.161 4.159 4.320 0.001 0.000 0.217 625 A C 0.105 177.671 177.584 -0.030 0.000 1.191 625 A CA 2.038 54.065 52.037 -0.017 0.000 0.623 625 A CB -1.972 17.000 19.000 -0.046 0.000 0.826 625 A HN 0.337 nan 8.150 nan 0.000 0.444 626 P HA -0.103 nan 4.420 nan 0.000 0.218 626 P C 1.666 178.957 177.300 -0.014 0.000 1.148 626 P CA 1.820 64.889 63.100 -0.051 0.000 0.822 626 P CB -0.084 31.563 31.700 -0.088 0.000 0.784 627 A N -0.740 122.083 122.820 0.005 0.000 1.930 627 A HA -0.135 4.186 4.320 0.001 0.000 0.217 627 A C 2.295 179.900 177.584 0.035 0.000 1.175 627 A CA 1.584 53.650 52.037 0.049 0.000 0.627 627 A CB -1.637 17.439 19.000 0.127 0.000 0.815 627 A HN 0.018 nan 8.150 nan 0.000 0.443 628 V N 0.326 120.255 119.914 0.026 0.000 2.295 628 V HA -0.267 3.854 4.120 0.001 0.000 0.246 628 V C 2.426 178.524 176.094 0.007 0.000 1.049 628 V CA 2.038 64.346 62.300 0.012 0.000 1.024 628 V CB -0.678 31.154 31.823 0.016 0.000 0.648 628 V HN 0.576 nan 8.190 nan 0.000 0.447 629 I N -0.390 120.183 120.570 0.005 0.000 2.179 629 I HA -0.267 3.903 4.170 0.001 0.000 0.242 629 I C 2.334 178.457 176.117 0.010 0.000 1.088 629 I CA 1.636 62.939 61.300 0.004 0.000 1.357 629 I CB -0.365 37.633 38.000 -0.004 0.000 1.051 629 I HN 0.258 nan 8.210 nan 0.000 0.409 630 L N 0.537 121.771 121.223 0.017 0.000 2.083 630 L HA -0.173 4.167 4.340 0.001 0.000 0.209 630 L C 2.752 179.648 176.870 0.042 0.000 1.083 630 L CA 1.210 56.070 54.840 0.033 0.000 0.752 630 L CB -0.704 41.383 42.059 0.046 0.000 0.899 630 L HN 0.243 nan 8.230 nan 0.000 0.433 631 A N -0.531 122.306 122.820 0.029 0.000 2.119 631 A HA 0.131 4.451 4.320 0.001 0.000 0.217 631 A C 1.831 179.416 177.584 0.001 0.000 1.153 631 A CA 1.221 53.267 52.037 0.016 0.000 0.692 631 A CB -0.405 18.574 19.000 -0.036 0.000 0.799 631 A HN 0.568 nan 8.150 nan 0.000 0.458 632 G N -2.960 105.843 108.800 0.004 0.000 2.184 632 G HA2 0.062 4.022 3.960 0.001 0.000 0.206 632 G HA3 0.062 4.022 3.960 0.001 0.000 0.206 632 G C 0.642 175.545 174.900 0.005 0.000 0.995 632 G CA 0.180 45.283 45.100 0.005 0.000 0.651 632 G HN 1.292 nan 8.290 nan 0.000 0.511 633 G N -0.587 108.214 108.800 0.002 0.000 2.568 633 G HA2 0.611 4.572 3.960 0.001 0.000 0.293 633 G HA3 0.611 4.572 3.960 0.001 0.000 0.293 633 G C -0.370 174.541 174.900 0.018 0.000 1.347 633 G CA -0.145 44.962 45.100 0.013 0.000 1.039 633 G HN 0.455 nan 8.290 nan 0.000 0.523 634 K N 1.153 121.569 120.400 0.027 0.000 2.425 634 K HA 0.386 4.707 4.320 0.001 0.000 0.259 634 K C -2.570 174.047 176.600 0.029 0.000 0.978 634 K CA -1.960 54.343 56.287 0.027 0.000 0.883 634 K CB 2.281 34.801 32.500 0.033 0.000 1.110 634 K HN 0.202 nan 8.250 nan 0.000 0.436 635 P HA 0.076 nan 4.420 nan 0.000 0.280 635 P C -0.814 176.493 177.300 0.012 0.000 1.244 635 P CA -0.423 62.686 63.100 0.014 0.000 0.784 635 P CB 1.314 33.015 31.700 0.003 0.000 0.913 636 V N 3.662 123.580 119.914 0.008 0.000 2.380 636 V HA 0.182 4.302 4.120 0.001 0.000 0.286 636 V C 0.536 176.582 176.094 -0.079 0.000 1.015 636 V CA -0.742 61.557 62.300 -0.002 0.000 0.834 636 V CB 1.039 32.893 31.823 0.052 0.000 1.009 636 V HN 0.600 nan 8.190 nan 0.000 0.428 637 E N 4.543 124.669 120.200 -0.124 0.000 2.376 637 E HA 0.323 4.673 4.350 0.001 0.000 0.266 637 E C -1.130 175.203 176.600 -0.445 0.000 1.009 637 E CA -0.217 56.064 56.400 -0.198 0.000 0.902 637 E CB 1.279 30.894 29.700 -0.142 0.000 0.972 637 E HN 0.444 nan 8.360 nan 0.000 0.439 638 V N 8.064 127.743 119.914 -0.391 0.000 2.304 638 V HA 0.310 4.430 4.120 0.001 0.000 0.278 638 V C -2.059 173.850 176.094 -0.309 0.000 1.018 638 V CA -1.803 60.187 62.300 -0.517 0.000 0.814 638 V CB 1.074 32.730 31.823 -0.278 0.000 1.021 638 V HN 0.779 nan 8.190 nan 0.000 0.440 639 P HA 0.169 nan 4.420 nan 0.000 0.269 639 P C -0.180 176.927 177.300 -0.322 0.000 1.209 639 P CA 0.306 63.224 63.100 -0.303 0.000 0.776 639 P CB 0.860 32.365 31.700 -0.326 0.000 0.876 640 T N 0.126 114.456 114.554 -0.372 0.000 2.887 640 T HA 0.622 4.973 4.350 0.001 0.000 0.288 640 T C -0.895 173.576 174.700 -0.382 0.000 1.021 640 T CA -0.621 61.367 62.100 -0.187 0.000 1.000 640 T CB 0.802 69.676 68.868 0.010 0.000 1.034 640 T HN 0.235 nan 8.240 nan 0.000 0.467 641 Y N 0.493 120.767 120.300 -0.043 0.000 2.468 641 Y HA 0.358 4.909 4.550 0.001 0.000 0.342 641 Y C 1.803 177.282 175.900 -0.702 0.000 1.021 641 Y CA -1.247 56.725 58.100 -0.214 0.000 1.079 641 Y CB 1.867 40.264 38.460 -0.105 0.000 1.226 641 Y HN 0.896 nan 8.280 nan 0.000 0.460 642 E N 0.338 120.003 120.200 -0.892 0.000 2.153 642 E HA -0.248 4.102 4.350 0.001 0.000 0.194 642 E C 1.096 177.439 176.600 -0.429 0.000 0.988 642 E CA 1.796 57.492 56.400 -1.175 0.000 0.811 642 E CB -0.182 29.192 29.700 -0.542 0.000 0.746 642 E HN 0.891 nan 8.360 nan 0.000 0.466 643 E N 0.793 120.886 120.200 -0.178 0.000 2.338 643 E HA -0.169 4.181 4.350 0.001 0.000 0.197 643 E C 0.582 177.136 176.600 -0.076 0.000 1.007 643 E CA 1.037 57.388 56.400 -0.080 0.000 0.849 643 E CB -0.015 29.663 29.700 -0.038 0.000 0.774 643 E HN 0.207 nan 8.360 nan 0.000 0.506 644 D N 0.965 121.308 120.400 -0.095 0.000 2.368 644 D HA 0.059 4.700 4.640 0.001 0.000 0.218 644 D C -0.481 175.781 176.300 -0.062 0.000 1.112 644 D CA 0.074 54.045 54.000 -0.048 0.000 0.834 644 D CB 0.277 41.082 40.800 0.009 0.000 0.953 644 D HN 0.203 nan 8.370 nan 0.000 0.505 645 E N -1.235 118.887 120.200 -0.131 0.000 2.791 645 E HA -0.279 4.072 4.350 0.001 0.000 0.271 645 E C -0.144 176.483 176.600 0.045 0.000 1.044 645 E CA 0.159 56.528 56.400 -0.052 0.000 0.814 645 E CB -2.249 27.466 29.700 0.025 0.000 1.400 645 E HN 0.320 nan 8.360 nan 0.000 0.423 646 F N -2.693 117.254 119.950 -0.006 0.000 3.006 646 F HA -0.330 4.198 4.527 0.001 0.000 0.289 646 F C 0.925 176.688 175.800 -0.062 0.000 0.772 646 F CA 1.140 59.098 58.000 -0.069 0.000 1.162 646 F CB -1.247 37.659 39.000 -0.156 0.000 1.382 646 F HN 0.086 nan 8.300 nan 0.000 0.406 647 R N 0.985 121.536 120.500 0.085 0.000 2.347 647 R HA 0.397 4.738 4.340 0.001 0.000 0.304 647 R C 0.104 176.429 176.300 0.042 0.000 1.072 647 R CA -0.881 55.250 56.100 0.051 0.000 0.980 647 R CB 0.623 30.943 30.300 0.033 0.000 0.986 647 R HN 0.122 nan 8.270 nan 0.000 0.448 648 L N 3.166 124.401 121.223 0.019 0.000 2.540 648 L HA -0.001 4.339 4.340 0.001 0.000 0.276 648 L C -0.236 176.631 176.870 -0.005 0.000 1.212 648 L CA 0.679 55.519 54.840 -0.000 0.000 0.893 648 L CB 0.155 42.194 42.059 -0.033 0.000 1.138 648 L HN 0.519 nan 8.230 nan 0.000 0.491 649 N N 3.482 122.186 118.700 0.006 0.000 2.392 649 N HA 0.180 4.921 4.740 0.001 0.000 0.283 649 N C 0.641 176.116 175.510 -0.058 0.000 1.003 649 N CA -0.472 52.575 53.050 -0.005 0.000 0.892 649 N CB 1.828 40.340 38.487 0.041 0.000 1.193 649 N HN 0.502 nan 8.380 nan 0.000 0.487 650 V N 2.409 122.271 119.914 -0.087 0.000 2.867 650 V HA -0.161 3.959 4.120 0.001 0.000 0.260 650 V C 1.227 177.257 176.094 -0.107 0.000 1.099 650 V CA 1.282 63.483 62.300 -0.166 0.000 1.122 650 V CB -0.378 31.390 31.823 -0.092 0.000 0.708 650 V HN 0.617 nan 8.190 nan 0.000 0.490 651 D N 0.046 120.425 120.400 -0.036 0.000 2.144 651 D HA -0.167 4.473 4.640 0.001 0.000 0.199 651 D C 2.197 178.507 176.300 0.017 0.000 0.984 651 D CA 1.233 55.231 54.000 -0.003 0.000 0.834 651 D CB 0.013 40.811 40.800 -0.003 0.000 0.955 651 D HN 0.453 nan 8.370 nan 0.000 0.465 652 E N 0.305 120.531 120.200 0.043 0.000 2.072 652 E HA -0.001 4.349 4.350 0.001 0.000 0.190 652 E C 2.250 178.941 176.600 0.152 0.000 0.982 652 E CA 0.316 56.808 56.400 0.153 0.000 0.803 652 E CB -0.216 29.603 29.700 0.197 0.000 0.755 652 E HN 0.193 nan 8.360 nan 0.000 0.453 653 L N 0.415 121.589 121.223 -0.081 0.000 2.042 653 L HA -0.218 4.122 4.340 0.001 0.000 0.210 653 L C 2.342 179.152 176.870 -0.101 0.000 1.076 653 L CA 1.480 56.151 54.840 -0.280 0.000 0.749 653 L CB -0.371 41.080 42.059 -1.013 0.000 0.893 653 L HN 0.085 nan 8.230 nan 0.000 0.432 654 K N -0.113 120.264 120.400 -0.038 0.000 2.209 654 K HA -0.214 4.106 4.320 0.001 0.000 0.204 654 K C 2.139 178.791 176.600 0.087 0.000 1.048 654 K CA 1.067 57.453 56.287 0.166 0.000 0.940 654 K CB -0.066 32.535 32.500 0.169 0.000 0.729 654 K HN 0.211 nan 8.250 nan 0.000 0.451 655 K N 0.013 120.423 120.400 0.016 0.000 2.167 655 K HA -0.099 4.221 4.320 0.001 0.000 0.203 655 K C 1.158 177.605 176.600 -0.254 0.000 1.052 655 K CA 1.143 57.345 56.287 -0.142 0.000 0.956 655 K CB 0.160 32.515 32.500 -0.241 0.000 0.735 655 K HN 0.152 nan 8.250 nan 0.000 0.451 656 Y N -0.240 120.077 120.300 0.029 0.000 2.478 656 Y HA 0.097 4.648 4.550 0.001 0.000 0.261 656 Y C 0.701 176.625 175.900 0.040 0.000 1.127 656 Y CA -0.383 57.736 58.100 0.031 0.000 1.288 656 Y CB 0.730 39.203 38.460 0.021 0.000 1.084 656 Y HN -0.191 nan 8.280 nan 0.000 0.530 657 V N 1.524 121.536 119.914 0.163 0.000 2.811 657 V HA 0.319 4.439 4.120 0.001 0.000 0.302 657 V C 0.333 176.454 176.094 0.045 0.000 1.063 657 V CA 0.510 62.859 62.300 0.082 0.000 1.088 657 V CB 1.098 32.873 31.823 -0.081 0.000 0.982 657 V HN 0.411 nan 8.190 nan 0.000 0.485 658 T N 1.641 116.221 114.554 0.043 0.000 2.716 658 T HA 0.374 4.724 4.350 0.001 0.000 0.286 658 T C 0.501 175.236 174.700 0.058 0.000 1.052 658 T CA 0.002 62.134 62.100 0.052 0.000 1.024 658 T CB 1.394 70.296 68.868 0.056 0.000 1.349 658 T HN 0.665 nan 8.240 nan 0.000 0.525 659 D N -0.295 120.140 120.400 0.057 0.000 2.312 659 D HA -0.049 4.592 4.640 0.001 0.000 0.211 659 D C 1.242 177.573 176.300 0.052 0.000 0.964 659 D CA 0.551 54.584 54.000 0.055 0.000 0.877 659 D CB -0.040 40.785 40.800 0.042 0.000 0.924 659 D HN 0.438 nan 8.370 nan 0.000 0.515 660 K N 0.241 120.673 120.400 0.053 0.000 2.400 660 K HA 0.051 4.372 4.320 0.001 0.000 0.194 660 K C 0.314 176.955 176.600 0.068 0.000 1.033 660 K CA 0.172 56.493 56.287 0.056 0.000 1.021 660 K CB 0.130 32.661 32.500 0.053 0.000 0.808 660 K HN 0.135 nan 8.250 nan 0.000 0.505 661 T N 1.714 116.308 114.554 0.067 0.000 2.888 661 T HA 0.071 4.422 4.350 0.001 0.000 0.301 661 T C 1.081 175.831 174.700 0.083 0.000 1.001 661 T CA 0.143 62.288 62.100 0.075 0.000 1.147 661 T CB 1.535 70.436 68.868 0.056 0.000 0.931 661 T HN 0.029 nan 8.240 nan 0.000 0.541 662 R N 0.597 121.168 120.500 0.119 0.000 2.507 662 R HA 0.464 4.804 4.340 0.001 0.000 0.230 662 R C 0.079 176.480 176.300 0.168 0.000 0.897 662 R CA 0.210 56.400 56.100 0.149 0.000 1.006 662 R CB 0.714 31.152 30.300 0.230 0.000 1.341 662 R HN 0.734 nan 8.270 nan 0.000 0.604 663 A N 0.498 123.431 122.820 0.188 0.000 2.569 663 A HA 0.682 5.002 4.320 0.001 0.000 0.290 663 A C -1.781 175.883 177.584 0.134 0.000 1.136 663 A CA -0.583 51.565 52.037 0.184 0.000 0.710 663 A CB 1.744 20.951 19.000 0.347 0.000 1.303 663 A HN 0.079 nan 8.150 nan 0.000 0.413 664 L N 1.130 122.417 121.223 0.106 0.000 2.493 664 L HA 0.615 4.955 4.340 0.001 0.000 0.265 664 L C -1.859 175.018 176.870 0.011 0.000 0.954 664 L CA -0.510 54.375 54.840 0.075 0.000 0.844 664 L CB 1.564 43.702 42.059 0.133 0.000 1.302 664 L HN 0.748 nan 8.230 nan 0.000 0.405 665 I N 5.369 125.897 120.570 -0.069 0.000 2.354 665 I HA 0.412 4.583 4.170 0.001 0.000 0.292 665 I C -0.417 175.593 176.117 -0.178 0.000 0.989 665 I CA -0.638 60.543 61.300 -0.199 0.000 1.188 665 I CB 1.852 39.552 38.000 -0.499 0.000 1.342 665 I HN 0.357 nan 8.210 nan 0.000 0.457 666 I N 5.117 125.615 120.570 -0.119 0.000 2.603 666 I HA 0.393 4.564 4.170 0.001 0.000 0.300 666 I C -0.412 175.698 176.117 -0.012 0.000 1.017 666 I CA -0.682 60.588 61.300 -0.050 0.000 1.098 666 I CB 1.730 39.720 38.000 -0.017 0.000 1.279 666 I HN 0.530 nan 8.210 nan 0.000 0.437 667 N N 2.663 121.388 118.700 0.041 0.000 2.558 667 N HA 0.345 5.086 4.740 0.001 0.000 0.285 667 N C -1.665 173.882 175.510 0.061 0.000 1.112 667 N CA -0.049 53.059 53.050 0.097 0.000 0.857 667 N CB 1.257 39.864 38.487 0.199 0.000 1.376 667 N HN 0.541 nan 8.380 nan 0.000 0.526 668 S N 3.603 119.353 115.700 0.083 0.000 2.668 668 S HA 0.597 5.068 4.470 0.001 0.000 0.277 668 S C -2.916 171.787 174.600 0.172 0.000 1.170 668 S CA -1.052 57.201 58.200 0.088 0.000 0.994 668 S CB 1.006 64.242 63.200 0.059 0.000 1.051 668 S HN 0.304 nan 8.310 nan 0.000 0.484 669 P HA 0.169 nan 4.420 nan 0.000 0.269 669 P C -0.538 176.758 177.300 -0.005 0.000 1.209 669 P CA -0.344 62.780 63.100 0.039 0.000 0.776 669 P CB 0.349 32.050 31.700 0.000 0.000 0.876 670 C N 3.927 123.174 119.300 -0.089 0.000 2.463 670 C HA 0.430 4.890 4.460 0.001 0.000 0.380 670 C C 0.181 174.964 174.990 -0.346 0.000 1.264 670 C CA -0.091 58.825 59.018 -0.171 0.000 2.161 670 C CB -1.035 26.600 27.740 -0.176 0.000 2.515 670 C HN 0.525 nan 8.230 nan 0.000 0.565 671 N N 5.121 123.580 118.700 -0.401 0.000 2.392 671 N HA 0.499 5.240 4.740 0.001 0.000 0.283 671 N C -1.821 173.284 175.510 -0.674 0.000 1.003 671 N CA -2.260 50.388 53.050 -0.669 0.000 0.892 671 N CB 2.118 40.238 38.487 -0.612 0.000 1.193 671 N HN 0.510 nan 8.380 nan 0.000 0.487 672 P HA 0.078 nan 4.420 nan 0.000 0.261 672 P C 0.686 177.396 177.300 -0.984 0.000 1.268 672 P CA 0.469 62.820 63.100 -1.249 0.000 0.833 672 P CB 0.268 30.823 31.700 -1.909 0.000 1.231 673 T N -4.493 109.464 114.554 -0.994 0.000 3.014 673 T HA 0.194 4.544 4.350 0.001 0.000 0.263 673 T C 1.668 176.200 174.700 -0.281 0.000 1.078 673 T CA 1.118 62.737 62.100 -0.801 0.000 1.135 673 T CB -1.175 67.115 68.868 -0.963 0.000 0.895 673 T HN 0.177 nan 8.240 nan 0.000 0.480 674 G N 1.433 110.097 108.800 -0.228 0.000 2.143 674 G HA2 -0.031 3.930 3.960 0.001 0.000 0.249 674 G HA3 -0.031 3.930 3.960 0.001 0.000 0.249 674 G C 0.260 175.152 174.900 -0.015 0.000 0.981 674 G CA 0.042 45.096 45.100 -0.076 0.000 0.665 674 G HN 1.204 nan 8.290 nan 0.000 0.528 675 A N -0.667 122.128 122.820 -0.041 0.000 2.407 675 A HA 0.690 5.010 4.320 0.001 0.000 0.248 675 A C 0.321 177.915 177.584 0.018 0.000 1.082 675 A CA 0.413 52.466 52.037 0.027 0.000 0.785 675 A CB 1.158 20.190 19.000 0.053 0.000 1.020 675 A HN 1.192 nan 8.150 nan 0.000 0.489 676 V N 3.588 123.527 119.914 0.041 0.000 2.444 676 V HA 0.238 4.358 4.120 0.001 0.000 0.294 676 V C -0.604 175.517 176.094 0.045 0.000 1.022 676 V CA -0.658 61.669 62.300 0.044 0.000 0.850 676 V CB 1.365 33.217 31.823 0.048 0.000 0.992 676 V HN 0.755 nan 8.190 nan 0.000 0.426 677 L N 5.333 126.580 121.223 0.039 0.000 2.360 677 L HA 0.366 4.707 4.340 0.001 0.000 0.276 677 L C 1.118 178.021 176.870 0.054 0.000 1.121 677 L CA 0.688 55.547 54.840 0.032 0.000 0.845 677 L CB 1.234 43.302 42.059 0.015 0.000 1.143 677 L HN 0.943 nan 8.230 nan 0.000 0.452 678 T N 0.215 114.794 114.554 0.042 0.000 2.788 678 T HA 0.155 4.505 4.350 0.001 0.000 0.287 678 T C 1.215 175.899 174.700 -0.026 0.000 1.007 678 T CA -0.465 61.666 62.100 0.050 0.000 1.005 678 T CB 0.740 69.618 68.868 0.017 0.000 1.012 678 T HN 0.607 nan 8.240 nan 0.000 0.530 679 K N 0.701 120.997 120.400 -0.174 0.000 2.057 679 K HA -0.169 4.152 4.320 0.001 0.000 0.207 679 K C 2.295 178.759 176.600 -0.227 0.000 1.049 679 K CA 1.729 57.748 56.287 -0.447 0.000 0.931 679 K CB -0.253 31.712 32.500 -0.892 0.000 0.714 679 K HN 0.804 nan 8.250 nan 0.000 0.440 680 K N -0.037 120.275 120.400 -0.147 0.000 2.097 680 K HA -0.157 4.163 4.320 0.001 0.000 0.206 680 K C 1.404 177.970 176.600 -0.058 0.000 1.049 680 K CA 1.730 57.965 56.287 -0.088 0.000 0.933 680 K CB -0.211 32.254 32.500 -0.059 0.000 0.717 680 K HN 0.026 nan 8.250 nan 0.000 0.442 681 D N 1.615 121.987 120.400 -0.047 0.000 2.104 681 D HA -0.123 4.518 4.640 0.001 0.000 0.194 681 D C 2.133 178.417 176.300 -0.028 0.000 0.994 681 D CA 1.180 55.164 54.000 -0.027 0.000 0.830 681 D CB -0.253 40.539 40.800 -0.014 0.000 0.959 681 D HN 0.210 nan 8.370 nan 0.000 0.452 682 L N 0.727 121.926 121.223 -0.040 0.000 2.093 682 L HA -0.133 4.208 4.340 0.001 0.000 0.208 682 L C 2.306 179.161 176.870 -0.026 0.000 1.085 682 L CA 1.037 55.857 54.840 -0.033 0.000 0.755 682 L CB -0.360 41.672 42.059 -0.046 0.000 0.904 682 L HN 0.019 nan 8.230 nan 0.000 0.435 683 E N 0.064 120.235 120.200 -0.047 0.000 2.106 683 E HA -0.212 4.138 4.350 0.001 0.000 0.192 683 E C 2.044 178.646 176.600 0.004 0.000 0.984 683 E CA 1.111 57.492 56.400 -0.032 0.000 0.806 683 E CB 0.010 29.677 29.700 -0.054 0.000 0.750 683 E HN 0.541 nan 8.360 nan 0.000 0.458 684 E N 0.468 120.672 120.200 0.006 0.000 2.107 684 E HA -0.111 4.240 4.350 0.001 0.000 0.191 684 E C 2.143 178.787 176.600 0.074 0.000 0.982 684 E CA 0.605 57.026 56.400 0.034 0.000 0.809 684 E CB 0.007 29.715 29.700 0.014 0.000 0.756 684 E HN 0.275 nan 8.360 nan 0.000 0.459 685 I N 1.346 121.946 120.570 0.050 0.000 2.315 685 I HA -0.231 3.940 4.170 0.001 0.000 0.248 685 I C 2.573 178.788 176.117 0.162 0.000 1.117 685 I CA 0.798 62.149 61.300 0.084 0.000 1.404 685 I CB -0.265 37.753 38.000 0.029 0.000 1.071 685 I HN 0.055 nan 8.210 nan 0.000 0.419 686 A N 0.421 123.298 122.820 0.094 0.000 1.883 686 A HA -0.259 4.061 4.320 0.001 0.000 0.217 686 A C 2.062 179.703 177.584 0.095 0.000 1.186 686 A CA 2.031 54.116 52.037 0.079 0.000 0.624 686 A CB -0.649 18.373 19.000 0.036 0.000 0.822 686 A HN 0.357 nan 8.150 nan 0.000 0.444 687 D N -1.316 119.142 120.400 0.097 0.000 2.144 687 D HA -0.146 4.494 4.640 0.001 0.000 0.199 687 D C 1.665 178.046 176.300 0.135 0.000 0.984 687 D CA 1.479 55.532 54.000 0.088 0.000 0.834 687 D CB -0.269 40.575 40.800 0.074 0.000 0.955 687 D HN 0.512 nan 8.370 nan 0.000 0.465 688 F N 1.499 121.487 119.950 0.063 0.000 2.146 688 F HA -0.189 4.338 4.527 0.001 0.000 0.298 688 F C 2.179 178.080 175.800 0.169 0.000 1.096 688 F CA 0.932 59.015 58.000 0.138 0.000 1.275 688 F CB -0.292 38.774 39.000 0.109 0.000 1.008 688 F HN -0.252 nan 8.300 nan 0.000 0.480 689 V N -0.061 119.956 119.914 0.172 0.000 2.295 689 V HA -0.305 3.815 4.120 0.001 0.000 0.246 689 V C 2.399 178.464 176.094 -0.048 0.000 1.049 689 V CA 1.773 64.099 62.300 0.044 0.000 1.024 689 V CB -0.747 31.141 31.823 0.108 0.000 0.648 689 V HN 0.312 nan 8.190 nan 0.000 0.447 690 V N -0.172 119.728 119.914 -0.024 0.000 2.295 690 V HA -0.282 3.839 4.120 0.001 0.000 0.246 690 V C 2.473 178.501 176.094 -0.110 0.000 1.049 690 V CA 2.293 64.564 62.300 -0.049 0.000 1.024 690 V CB -0.618 31.191 31.823 -0.024 0.000 0.648 690 V HN 0.669 nan 8.190 nan 0.000 0.447 691 E N -0.478 119.628 120.200 -0.156 0.000 2.118 691 E HA -0.252 4.098 4.350 0.001 0.000 0.195 691 E C 1.790 178.107 176.600 -0.473 0.000 0.992 691 E CA 1.407 57.629 56.400 -0.296 0.000 0.804 691 E CB -0.069 29.436 29.700 -0.324 0.000 0.741 691 E HN 0.724 nan 8.360 nan 0.000 0.458 692 H N -0.318 118.570 119.070 -0.304 0.000 2.529 692 H HA 0.077 4.633 4.556 0.001 0.000 0.277 692 H C -0.236 174.985 175.328 -0.178 0.000 1.004 692 H CA 0.495 56.376 56.048 -0.279 0.000 1.167 692 H CB 0.245 29.726 29.762 -0.468 0.000 1.445 692 H HN 0.233 nan 8.280 nan 0.000 0.554 693 D N 1.150 121.499 120.400 -0.084 0.000 2.697 693 D HA -0.156 4.484 4.640 0.001 0.000 0.238 693 D C -0.493 175.779 176.300 -0.046 0.000 1.152 693 D CA 0.234 54.198 54.000 -0.061 0.000 0.666 693 D CB -0.970 39.795 40.800 -0.057 0.000 1.037 693 D HN 0.347 nan 8.370 nan 0.000 0.423 694 L N -0.284 120.912 121.223 -0.046 0.000 2.400 694 L HA 0.607 4.947 4.340 0.001 0.000 0.264 694 L C 0.801 177.625 176.870 -0.076 0.000 1.061 694 L CA -1.132 53.687 54.840 -0.037 0.000 0.799 694 L CB 1.062 43.122 42.059 0.002 0.000 1.240 694 L HN -0.014 nan 8.230 nan 0.000 0.461 695 I N 1.195 121.689 120.570 -0.127 0.000 2.378 695 I HA 0.317 4.488 4.170 0.001 0.000 0.291 695 I C -0.576 175.499 176.117 -0.069 0.000 0.992 695 I CA -0.533 60.645 61.300 -0.204 0.000 1.154 695 I CB 2.139 39.782 38.000 -0.595 0.000 1.315 695 I HN 0.187 nan 8.210 nan 0.000 0.448 696 V N 8.318 128.201 119.914 -0.051 0.000 2.435 696 V HA 0.519 4.639 4.120 0.001 0.000 0.290 696 V C -0.257 175.822 176.094 -0.024 0.000 1.030 696 V CA -0.418 61.878 62.300 -0.007 0.000 0.881 696 V CB 1.657 33.488 31.823 0.012 0.000 0.983 696 V HN 0.478 nan 8.190 nan 0.000 0.445 697 I N 5.940 126.509 120.570 -0.000 0.000 2.339 697 I HA 0.365 4.536 4.170 0.001 0.000 0.290 697 I C 0.103 176.218 176.117 -0.003 0.000 0.994 697 I CA -0.090 61.211 61.300 0.002 0.000 1.191 697 I CB 1.764 39.801 38.000 0.063 0.000 1.343 697 I HN 0.602 nan 8.210 nan 0.000 0.458 698 S N 5.013 120.710 115.700 -0.005 0.000 2.461 698 S HA 0.174 4.645 4.470 0.001 0.000 0.322 698 S C -0.502 174.121 174.600 0.038 0.000 1.063 698 S CA -0.661 57.545 58.200 0.010 0.000 1.120 698 S CB 0.397 63.596 63.200 -0.002 0.000 0.968 698 S HN 0.529 nan 8.310 nan 0.000 0.467 699 D N 3.997 124.452 120.400 0.092 0.000 2.393 699 D HA 0.177 4.818 4.640 0.001 0.000 0.232 699 D C 0.210 176.545 176.300 0.057 0.000 1.192 699 D CA -0.082 53.998 54.000 0.134 0.000 0.882 699 D CB 0.688 41.668 40.800 0.300 0.000 1.038 699 D HN 0.665 nan 8.370 nan 0.000 0.499 700 E N 2.417 122.600 120.200 -0.030 0.000 2.585 700 E HA 0.032 4.383 4.350 0.001 0.000 0.206 700 E C 1.783 178.221 176.600 -0.270 0.000 1.007 700 E CA -0.060 56.304 56.400 -0.061 0.000 1.028 700 E CB 0.747 30.469 29.700 0.037 0.000 1.087 700 E HN 0.418 nan 8.360 nan 0.000 0.455 701 V N -1.833 117.888 119.914 -0.322 0.000 2.720 701 V HA -0.237 3.883 4.120 0.001 0.000 0.256 701 V C 1.266 177.025 176.094 -0.559 0.000 1.082 701 V CA 1.360 63.358 62.300 -0.502 0.000 1.101 701 V CB -0.863 30.602 31.823 -0.596 0.000 0.693 701 V HN 0.320 nan 8.190 nan 0.000 0.479 702 Y N 1.759 121.924 120.300 -0.226 0.000 2.493 702 Y HA 0.237 4.787 4.550 0.001 0.000 0.275 702 Y C 2.282 177.975 175.900 -0.345 0.000 1.183 702 Y CA 0.218 58.214 58.100 -0.173 0.000 1.258 702 Y CB -0.358 37.996 38.460 -0.177 0.000 1.108 702 Y HN 0.479 nan 8.280 nan 0.000 0.521 703 E N -0.290 119.602 120.200 -0.512 0.000 2.136 703 E HA -0.311 4.040 4.350 0.001 0.000 0.202 703 E C 1.017 177.138 176.600 -0.798 0.000 1.019 703 E CA 2.107 57.924 56.400 -0.971 0.000 0.819 703 E CB -0.504 28.325 29.700 -1.453 0.000 0.739 703 E HN 0.511 nan 8.360 nan 0.000 0.458 704 H N -0.655 118.065 119.070 -0.583 0.000 2.547 704 H HA 0.061 4.618 4.556 0.001 0.000 0.272 704 H C -0.032 174.919 175.328 -0.628 0.000 0.989 704 H CA 0.518 56.200 56.048 -0.610 0.000 1.214 704 H CB 0.015 29.386 29.762 -0.653 0.000 1.389 704 H HN 0.191 nan 8.280 nan 0.000 0.577 705 F N 2.236 122.180 119.950 -0.011 0.000 2.395 705 F HA 0.296 4.824 4.527 0.001 0.000 0.347 705 F C 0.617 176.084 175.800 -0.556 0.000 1.157 705 F CA -0.846 57.083 58.000 -0.118 0.000 1.272 705 F CB -0.265 38.809 39.000 0.124 0.000 1.607 705 F HN -0.072 nan 8.300 nan 0.000 0.571 706 I N -1.071 119.165 120.570 -0.557 0.000 2.646 706 I HA 0.711 4.882 4.170 0.001 0.000 0.299 706 I C -1.331 174.382 176.117 -0.673 0.000 1.036 706 I CA -1.223 59.730 61.300 -0.578 0.000 1.074 706 I CB 2.231 40.092 38.000 -0.232 0.000 1.258 706 I HN 0.052 nan 8.210 nan 0.000 0.430 707 Y N 1.143 121.499 120.300 0.094 0.000 2.693 707 Y HA 0.530 5.080 4.550 0.001 0.000 0.331 707 Y C 0.394 176.314 175.900 0.033 0.000 1.092 707 Y CA -0.555 57.591 58.100 0.077 0.000 1.131 707 Y CB 0.468 38.976 38.460 0.080 0.000 1.318 707 Y HN 0.726 nan 8.280 nan 0.000 0.510 708 D N -0.089 120.428 120.400 0.195 0.000 3.685 708 D HA -0.260 4.380 4.640 0.001 0.000 0.152 708 D C 0.540 176.878 176.300 0.062 0.000 0.966 708 D CA 1.852 55.907 54.000 0.092 0.000 1.085 708 D CB -1.092 39.740 40.800 0.052 0.000 0.521 708 D HN 0.822 nan 8.370 nan 0.000 0.543 709 D N 0.554 120.980 120.400 0.043 0.000 2.339 709 D HA 0.347 4.988 4.640 0.001 0.000 0.217 709 D C 0.511 176.830 176.300 0.032 0.000 1.050 709 D CA 0.586 54.606 54.000 0.034 0.000 0.856 709 D CB -0.477 40.341 40.800 0.030 0.000 0.922 709 D HN 0.593 nan 8.370 nan 0.000 0.518 710 A N 0.636 123.475 122.820 0.032 0.000 2.498 710 A HA 0.394 4.715 4.320 0.001 0.000 0.239 710 A C 0.301 177.871 177.584 -0.023 0.000 1.068 710 A CA -0.098 51.950 52.037 0.020 0.000 0.766 710 A CB 0.235 19.249 19.000 0.023 0.000 1.003 710 A HN 0.156 nan 8.150 nan 0.000 0.497 711 R N 0.033 120.506 120.500 -0.045 0.000 2.750 711 R HA 0.348 4.689 4.340 0.001 0.000 0.281 711 R C -1.270 174.863 176.300 -0.278 0.000 0.972 711 R CA -0.784 55.200 56.100 -0.193 0.000 0.912 711 R CB 1.753 31.877 30.300 -0.294 0.000 1.187 711 R HN 0.929 nan 8.270 nan 0.000 0.464 712 H N 1.995 120.806 119.070 -0.431 0.000 2.604 712 H HA 0.283 4.840 4.556 0.001 0.000 0.306 712 H C -1.322 173.704 175.328 -0.502 0.000 1.075 712 H CA 0.005 55.837 56.048 -0.360 0.000 1.357 712 H CB 0.299 29.881 29.762 -0.301 0.000 1.426 712 H HN 0.380 nan 8.280 nan 0.000 0.470 713 Y N 2.259 122.229 120.300 -0.549 0.000 2.468 713 Y HA 0.404 4.955 4.550 0.001 0.000 0.342 713 Y C 0.053 175.644 175.900 -0.516 0.000 1.021 713 Y CA -0.948 56.919 58.100 -0.390 0.000 1.079 713 Y CB 2.107 40.446 38.460 -0.201 0.000 1.226 713 Y HN 0.536 nan 8.280 nan 0.000 0.460 714 S N 3.032 118.658 115.700 -0.124 0.000 2.437 714 S HA 0.288 4.758 4.470 0.001 0.000 0.305 714 S C 0.949 175.544 174.600 -0.008 0.000 1.109 714 S CA -0.734 57.417 58.200 -0.083 0.000 1.099 714 S CB 1.142 64.339 63.200 -0.005 0.000 1.004 714 S HN 0.819 nan 8.310 nan 0.000 0.475 715 I N 2.926 123.489 120.570 -0.012 0.000 2.361 715 I HA -0.220 3.950 4.170 0.001 0.000 0.251 715 I C 2.183 178.315 176.117 0.025 0.000 1.133 715 I CA 1.168 62.470 61.300 0.003 0.000 1.413 715 I CB -0.148 37.851 38.000 -0.001 0.000 1.073 715 I HN 0.810 nan 8.210 nan 0.000 0.424 716 A N -0.123 122.720 122.820 0.038 0.000 2.172 716 A HA -0.171 4.149 4.320 0.001 0.000 0.216 716 A C 2.331 179.998 177.584 0.139 0.000 1.154 716 A CA 1.553 53.645 52.037 0.091 0.000 0.701 716 A CB -0.683 18.384 19.000 0.111 0.000 0.789 716 A HN 0.612 nan 8.150 nan 0.000 0.465 717 S N -1.235 114.518 115.700 0.088 0.000 2.496 717 S HA 0.214 4.685 4.470 0.001 0.000 0.224 717 S C 0.486 175.115 174.600 0.049 0.000 0.996 717 S CA -0.223 58.020 58.200 0.071 0.000 0.927 717 S CB -0.422 62.813 63.200 0.059 0.000 0.774 717 S HN 0.156 nan 8.310 nan 0.000 0.524 718 L N 3.079 124.325 121.223 0.039 0.000 2.452 718 L HA 0.330 4.670 4.340 0.001 0.000 0.267 718 L C -0.096 176.791 176.870 0.028 0.000 1.188 718 L CA 0.006 54.857 54.840 0.017 0.000 0.821 718 L CB -0.053 42.008 42.059 0.003 0.000 1.102 718 L HN 0.124 nan 8.230 nan 0.000 0.470 719 D N 2.289 122.697 120.400 0.015 0.000 2.570 719 D HA 0.194 4.835 4.640 0.001 0.000 0.243 719 D C 1.187 177.504 176.300 0.028 0.000 1.171 719 D CA 1.425 55.436 54.000 0.018 0.000 0.879 719 D CB 0.197 41.001 40.800 0.006 0.000 1.143 719 D HN 0.790 nan 8.370 nan 0.000 0.511 720 G N 3.101 111.926 108.800 0.042 0.000 2.187 720 G HA2 -0.328 3.633 3.960 0.001 0.000 0.261 720 G HA3 -0.328 3.633 3.960 0.001 0.000 0.261 720 G C 1.070 176.008 174.900 0.064 0.000 1.000 720 G CA 0.326 45.457 45.100 0.053 0.000 0.718 720 G HN 0.422 nan 8.290 nan 0.000 0.519 721 M N -1.275 118.370 119.600 0.076 0.000 2.501 721 M HA 0.305 4.785 4.480 0.001 0.000 0.261 721 M C 1.954 178.297 176.300 0.070 0.000 1.129 721 M CA 0.165 55.501 55.300 0.059 0.000 1.126 721 M CB -0.926 31.699 32.600 0.043 0.000 1.359 721 M HN 0.308 nan 8.290 nan 0.000 0.471 722 F N 2.257 122.208 119.950 0.002 0.000 2.161 722 F HA -0.219 4.309 4.527 0.001 0.000 0.300 722 F C 1.657 177.460 175.800 0.005 0.000 1.089 722 F CA 1.756 59.756 58.000 -0.001 0.000 1.282 722 F CB 0.075 39.075 39.000 0.001 0.000 1.010 722 F HN 0.181 nan 8.300 nan 0.000 0.485 723 E N 0.124 120.400 120.200 0.126 0.000 2.338 723 E HA -0.172 4.178 4.350 0.001 0.000 0.197 723 E C 1.199 177.804 176.600 0.009 0.000 1.007 723 E CA 1.120 57.578 56.400 0.096 0.000 0.849 723 E CB -0.178 29.604 29.700 0.136 0.000 0.774 723 E HN 0.584 nan 8.360 nan 0.000 0.506 724 R N -1.017 119.444 120.500 -0.065 0.000 2.642 724 R HA 0.310 4.650 4.340 0.001 0.000 0.435 724 R C -0.536 175.672 176.300 -0.153 0.000 1.046 724 R CA -0.260 55.788 56.100 -0.087 0.000 1.103 724 R CB 0.360 30.633 30.300 -0.046 0.000 1.425 724 R HN -0.187 nan 8.270 nan 0.000 0.586 725 T N 1.404 115.813 114.554 -0.243 0.000 2.861 725 T HA 0.492 4.843 4.350 0.001 0.000 0.287 725 T C -0.497 174.014 174.700 -0.316 0.000 1.003 725 T CA -0.496 61.466 62.100 -0.230 0.000 0.977 725 T CB 2.121 70.885 68.868 -0.172 0.000 0.996 725 T HN 0.123 nan 8.240 nan 0.000 0.448 726 I N 2.866 123.310 120.570 -0.210 0.000 2.359 726 I HA 0.255 4.425 4.170 0.001 0.000 0.284 726 I C 0.210 176.243 176.117 -0.140 0.000 1.018 726 I CA -0.552 60.627 61.300 -0.202 0.000 1.173 726 I CB 1.314 39.227 38.000 -0.145 0.000 1.326 726 I HN 0.516 nan 8.210 nan 0.000 0.462 727 T N 6.019 120.498 114.554 -0.125 0.000 2.749 727 T HA 0.352 4.703 4.350 0.001 0.000 0.295 727 T C 0.054 174.690 174.700 -0.107 0.000 0.936 727 T CA -0.310 61.749 62.100 -0.068 0.000 1.060 727 T CB 1.175 70.045 68.868 0.003 0.000 0.904 727 T HN 0.161 nan 8.240 nan 0.000 0.500 728 V N 5.303 125.128 119.914 -0.148 0.000 2.435 728 V HA 0.628 4.749 4.120 0.001 0.000 0.290 728 V C 0.223 176.105 176.094 -0.354 0.000 1.030 728 V CA -0.762 61.376 62.300 -0.271 0.000 0.881 728 V CB 1.650 33.301 31.823 -0.286 0.000 0.983 728 V HN 0.805 nan 8.190 nan 0.000 0.445 729 N N 1.578 119.878 118.700 -0.666 0.000 3.364 729 N HA 0.796 5.537 4.740 0.001 0.000 0.294 729 N C -0.503 174.254 175.510 -1.255 0.000 1.562 729 N CA 0.403 52.920 53.050 -0.888 0.000 0.862 729 N CB 2.398 40.346 38.487 -0.899 0.000 1.691 729 N HN 0.930 nan 8.380 nan 0.000 0.572 730 G N -0.822 107.264 108.800 -1.190 0.000 2.342 730 G HA2 0.334 4.295 3.960 0.001 0.000 0.297 730 G HA3 0.334 4.295 3.960 0.001 0.000 0.297 730 G C -1.094 173.353 174.900 -0.755 0.000 1.313 730 G CA -0.482 44.050 45.100 -0.947 0.000 0.830 730 G HN 0.319 nan 8.290 nan 0.000 0.506 731 F N 0.474 120.361 119.950 -0.104 0.000 2.721 731 F HA 0.211 4.739 4.527 0.001 0.000 0.301 731 F C 2.627 178.384 175.800 -0.073 0.000 1.096 731 F CA 0.681 58.600 58.000 -0.135 0.000 1.308 731 F CB 0.830 39.815 39.000 -0.025 0.000 1.086 731 F HN 0.335 nan 8.300 nan 0.000 0.587 732 S N 0.674 116.432 115.700 0.097 0.000 2.359 732 S HA -0.189 4.281 4.470 0.001 0.000 0.223 732 S C 2.133 176.832 174.600 0.165 0.000 1.039 732 S CA 1.471 59.744 58.200 0.122 0.000 1.042 732 S CB -0.116 63.134 63.200 0.083 0.000 0.915 732 S HN 0.235 nan 8.310 nan 0.000 0.439 733 K N 0.739 121.215 120.400 0.126 0.000 2.044 733 K HA 0.127 4.447 4.320 0.001 0.000 0.204 733 K C 2.389 179.332 176.600 0.571 0.000 1.045 733 K CA 1.135 57.639 56.287 0.361 0.000 0.951 733 K CB -1.516 31.127 32.500 0.238 0.000 0.738 733 K HN 0.295 nan 8.250 nan 0.000 0.443 734 T N 1.453 116.167 114.554 0.267 0.000 2.653 734 T HA -0.125 4.226 4.350 0.001 0.000 0.268 734 T C 1.446 176.281 174.700 0.224 0.000 1.035 734 T CA 1.489 63.635 62.100 0.077 0.000 1.154 734 T CB -0.249 68.421 68.868 -0.331 0.000 0.862 734 T HN 0.215 nan 8.240 nan 0.000 0.441 735 F N 0.292 120.311 119.950 0.115 0.000 2.654 735 F HA 0.528 5.055 4.527 0.000 0.000 0.303 735 F C 1.137 176.929 175.800 -0.012 0.000 1.099 735 F CA -0.455 57.529 58.000 -0.027 0.000 1.270 735 F CB 0.257 39.160 39.000 -0.161 0.000 1.024 735 F HN 0.091 nan 8.300 nan 0.000 0.548 736 A N 1.254 124.249 122.820 0.292 0.000 2.610 736 A HA -0.270 4.050 4.320 0.001 0.000 0.299 736 A C 0.385 178.058 177.584 0.147 0.000 1.487 736 A CA 0.921 53.104 52.037 0.243 0.000 0.743 736 A CB -2.022 17.133 19.000 0.258 0.000 1.070 736 A HN 0.600 nan 8.150 nan 0.000 0.439 737 M N 0.281 119.946 119.600 0.108 0.000 2.785 737 M HA 0.051 4.531 4.480 0.001 0.000 0.374 737 M C 1.776 178.244 176.300 0.280 0.000 1.221 737 M CA 0.612 55.909 55.300 -0.005 0.000 0.912 737 M CB 0.165 32.550 32.600 -0.358 0.000 1.355 737 M HN 0.814 nan 8.290 nan 0.000 0.513 738 T N -2.487 112.231 114.554 0.272 0.000 2.699 738 T HA -0.144 4.206 4.350 0.001 0.000 0.268 738 T C 1.810 176.672 174.700 0.268 0.000 1.036 738 T CA 1.879 64.125 62.100 0.242 0.000 1.147 738 T CB -0.660 68.328 68.868 0.201 0.000 0.862 738 T HN 0.577 nan 8.240 nan 0.000 0.446 739 G N -0.714 108.280 108.800 0.324 0.000 2.679 739 G HA2 0.059 4.019 3.960 0.001 0.000 0.212 739 G HA3 0.059 4.019 3.960 0.001 0.000 0.212 739 G C 0.842 175.872 174.900 0.217 0.000 1.137 739 G CA -0.075 45.162 45.100 0.228 0.000 0.787 739 G HN 0.616 nan 8.290 nan 0.000 0.534 740 W N 0.017 121.362 121.300 0.074 0.000 3.003 740 W HA 0.311 4.973 4.660 0.003 0.000 0.257 740 W C 0.576 177.122 176.519 0.045 0.000 1.308 740 W CA -0.571 56.808 57.345 0.056 0.000 1.529 740 W CB 0.312 29.811 29.460 0.065 0.000 1.115 740 W HN -0.042 nan 8.180 nan 0.000 0.659 741 R N 0.078 120.745 120.500 0.278 0.000 3.079 741 R HA -0.200 4.140 4.340 0.001 0.000 0.254 741 R C -1.155 175.258 176.300 0.187 0.000 0.900 741 R CA 0.425 56.633 56.100 0.180 0.000 0.641 741 R CB -2.531 27.835 30.300 0.111 0.000 1.307 741 R HN 0.228 nan 8.270 nan 0.000 0.477 742 L N -0.446 120.922 121.223 0.242 0.000 2.491 742 L HA 0.744 5.084 4.340 0.001 0.000 0.267 742 L C 0.371 177.446 176.870 0.341 0.000 0.971 742 L CA 0.152 55.172 54.840 0.301 0.000 0.857 742 L CB 2.064 44.328 42.059 0.343 0.000 1.226 742 L HN 0.450 nan 8.230 nan 0.000 0.408 743 G N 2.557 111.481 108.800 0.206 0.000 3.022 743 G HA2 0.814 4.774 3.960 0.001 0.000 0.284 743 G HA3 0.814 4.774 3.960 0.001 0.000 0.284 743 G C -1.526 173.442 174.900 0.112 0.000 1.375 743 G CA -0.412 44.681 45.100 -0.013 0.000 0.902 743 G HN 0.654 nan 8.290 nan 0.000 0.538 744 F N -2.045 117.833 119.950 -0.121 0.000 2.807 744 F HA 0.741 5.269 4.527 0.000 0.000 0.316 744 F C -0.926 174.791 175.800 -0.138 0.000 1.162 744 F CA -1.365 56.576 58.000 -0.099 0.000 0.910 744 F CB 1.349 40.312 39.000 -0.062 0.000 1.314 744 F HN 0.831 nan 8.300 nan 0.000 0.454 745 V N -1.021 118.997 119.914 0.174 0.000 3.078 745 V HA 1.023 5.144 4.120 0.001 0.000 0.311 745 V C -1.091 175.075 176.094 0.120 0.000 1.138 745 V CA -0.785 61.542 62.300 0.046 0.000 1.007 745 V CB 1.180 32.948 31.823 -0.092 0.000 1.045 745 V HN 1.797 nan 8.190 nan 0.000 0.432 746 A N 1.642 124.504 122.820 0.070 0.000 2.343 746 A HA 1.087 5.407 4.320 0.001 0.000 0.308 746 A C -0.161 177.375 177.584 -0.080 0.000 1.092 746 A CA 0.019 52.117 52.037 0.103 0.000 0.751 746 A CB 1.248 20.380 19.000 0.219 0.000 1.203 746 A HN 2.652 nan 8.150 nan 0.000 0.452 747 A N 2.963 125.700 122.820 -0.139 0.000 2.564 747 A HA 0.895 5.216 4.320 0.001 0.000 0.291 747 A C -3.293 174.084 177.584 -0.345 0.000 1.102 747 A CA -1.340 50.425 52.037 -0.454 0.000 0.660 747 A CB 0.560 19.344 19.000 -0.360 0.000 1.283 747 A HN 0.490 nan 8.150 nan 0.000 0.430 748 P HA 0.077 nan 4.420 nan 0.000 0.267 748 P C 1.140 178.335 177.300 -0.175 0.000 1.200 748 P CA 0.846 63.850 63.100 -0.160 0.000 0.772 748 P CB 0.739 32.298 31.700 -0.236 0.000 0.855 749 S N 3.140 118.865 115.700 0.041 0.000 2.402 749 S HA -0.191 4.280 4.470 0.001 0.000 0.233 749 S C 1.734 176.362 174.600 0.046 0.000 1.030 749 S CA 0.961 59.192 58.200 0.051 0.000 1.003 749 S CB -1.328 61.940 63.200 0.114 0.000 0.813 749 S HN 0.691 nan 8.310 nan 0.000 0.477 750 W N 1.619 122.949 121.300 0.050 0.000 2.402 750 W HA 0.068 4.728 4.660 0.001 0.000 0.286 750 W C 1.660 178.215 176.519 0.061 0.000 1.221 750 W CA 0.296 57.670 57.345 0.050 0.000 1.257 750 W CB -0.876 28.609 29.460 0.041 0.000 1.120 750 W HN 0.302 nan 8.180 nan 0.000 0.551 751 I N 0.818 120.901 120.570 -0.810 0.000 2.277 751 I HA -0.260 3.911 4.170 0.001 0.000 0.243 751 I C 2.684 178.651 176.117 -0.250 0.000 1.094 751 I CA 0.835 61.718 61.300 -0.696 0.000 1.393 751 I CB -0.491 36.963 38.000 -0.909 0.000 1.078 751 I HN -0.225 nan 8.210 nan 0.000 0.417 752 I N 1.042 121.491 120.570 -0.201 0.000 2.208 752 I HA -0.276 3.894 4.170 0.001 0.000 0.245 752 I C 2.418 178.526 176.117 -0.014 0.000 1.097 752 I CA 1.719 62.970 61.300 -0.082 0.000 1.363 752 I CB -1.291 36.682 38.000 -0.045 0.000 1.051 752 I HN 0.340 nan 8.210 nan 0.000 0.413 753 E N 0.502 120.715 120.200 0.021 0.000 2.085 753 E HA -0.230 4.121 4.350 0.001 0.000 0.194 753 E C 2.345 178.994 176.600 0.082 0.000 0.994 753 E CA 1.236 57.675 56.400 0.065 0.000 0.801 753 E CB -0.145 29.617 29.700 0.104 0.000 0.743 753 E HN 0.465 nan 8.360 nan 0.000 0.453 754 R N -0.059 120.500 120.500 0.100 0.000 2.115 754 R HA -0.006 4.334 4.340 0.001 0.000 0.226 754 R C 2.315 178.701 176.300 0.142 0.000 1.100 754 R CA 1.040 57.222 56.100 0.137 0.000 0.980 754 R CB -0.076 30.328 30.300 0.174 0.000 0.875 754 R HN 0.198 nan 8.270 nan 0.000 0.445 755 M N 0.051 119.694 119.600 0.072 0.000 2.156 755 M HA -0.123 4.358 4.480 0.001 0.000 0.264 755 M C 2.403 178.745 176.300 0.070 0.000 1.067 755 M CA 1.385 56.714 55.300 0.048 0.000 1.131 755 M CB -0.167 32.407 32.600 -0.044 0.000 1.368 755 M HN 0.146 nan 8.290 nan 0.000 0.416 756 V N -0.937 119.004 119.914 0.045 0.000 2.548 756 V HA -0.198 3.922 4.120 0.001 0.000 0.249 756 V C 2.061 178.168 176.094 0.022 0.000 1.055 756 V CA 1.891 64.206 62.300 0.025 0.000 1.065 756 V CB -0.799 31.029 31.823 0.008 0.000 0.681 756 V HN 0.464 nan 8.190 nan 0.000 0.462 757 K N -0.826 119.613 120.400 0.065 0.000 2.057 757 K HA -0.176 4.145 4.320 0.001 0.000 0.207 757 K C 2.023 178.684 176.600 0.101 0.000 1.049 757 K CA 1.916 58.240 56.287 0.063 0.000 0.931 757 K CB -0.418 32.162 32.500 0.134 0.000 0.714 757 K HN 0.504 nan 8.250 nan 0.000 0.440 758 F N 2.176 122.147 119.950 0.034 0.000 2.134 758 F HA -0.172 4.355 4.527 0.000 0.000 0.299 758 F C 2.389 178.185 175.800 -0.007 0.000 1.097 758 F CA 1.709 59.751 58.000 0.070 0.000 1.264 758 F CB -0.597 38.430 39.000 0.044 0.000 1.001 758 F HN 0.135 nan 8.300 nan 0.000 0.479 759 Q N 0.137 120.089 119.800 0.255 0.000 2.181 759 Q HA -0.204 4.136 4.340 0.001 0.000 0.205 759 Q C 2.113 178.084 176.000 -0.047 0.000 0.980 759 Q CA 1.916 57.780 55.803 0.102 0.000 0.862 759 Q CB -0.400 28.352 28.738 0.024 0.000 0.905 759 Q HN 0.517 nan 8.270 nan 0.000 0.429 760 M N -1.217 118.229 119.600 -0.257 0.000 2.267 760 M HA -0.167 4.313 4.480 0.001 0.000 0.263 760 M C 0.262 176.155 176.300 -0.679 0.000 1.063 760 M CA 1.193 56.157 55.300 -0.560 0.000 1.090 760 M CB 0.114 32.180 32.600 -0.889 0.000 1.392 760 M HN 0.186 nan 8.290 nan 0.000 0.422 761 Y N -1.376 118.954 120.300 0.051 0.000 2.696 761 Y HA 0.305 4.855 4.550 0.000 0.000 0.260 761 Y C 0.801 176.747 175.900 0.075 0.000 1.165 761 Y CA -0.661 57.450 58.100 0.019 0.000 1.189 761 Y CB -0.473 37.950 38.460 -0.062 0.000 1.180 761 Y HN 0.171 nan 8.280 nan 0.000 0.538 762 N N 0.241 119.046 118.700 0.176 0.000 2.356 762 N HA 0.330 5.070 4.740 0.001 0.000 0.110 762 N C 1.357 176.937 175.510 0.116 0.000 1.739 762 N CA 0.936 54.108 53.050 0.204 0.000 1.227 762 N CB -0.226 38.455 38.487 0.323 0.000 1.075 762 N HN -0.114 nan 8.380 nan 0.000 0.322 763 A N -0.546 122.329 122.820 0.092 0.000 2.251 763 A HA 0.287 4.608 4.320 0.001 0.000 0.209 763 A C 0.809 178.429 177.584 0.060 0.000 1.187 763 A CA 1.534 53.612 52.037 0.069 0.000 0.823 763 A CB -0.633 18.400 19.000 0.056 0.000 0.846 763 A HN 0.644 nan 8.150 nan 0.000 0.486 764 T N -1.919 112.653 114.554 0.030 0.000 13.097 764 T HA -0.312 4.038 4.350 0.001 0.000 0.418 764 T C 0.765 175.472 174.700 0.012 0.000 1.446 764 T CA 1.872 63.966 62.100 -0.009 0.000 2.371 764 T CB -2.280 66.591 68.868 0.006 0.000 2.810 764 T HN 1.947 nan 8.240 nan 0.000 0.655 765 C N 0.647 119.984 119.300 0.062 0.000 3.312 765 C HA 0.750 5.210 4.460 0.001 0.000 0.332 765 C C -3.097 171.932 174.990 0.064 0.000 1.340 765 C CA -1.922 57.135 59.018 0.066 0.000 1.265 765 C CB 1.046 28.843 27.740 0.096 0.000 1.563 765 C HN 0.441 nan 8.230 nan 0.000 0.471 766 P HA 0.353 nan 4.420 nan 0.000 0.275 766 P C -0.555 176.735 177.300 -0.016 0.000 1.266 766 P CA -0.388 62.730 63.100 0.030 0.000 0.793 766 P CB 0.356 32.088 31.700 0.054 0.000 1.074 767 V N 1.221 121.081 119.914 -0.090 0.000 2.529 767 V HA -0.056 4.064 4.120 0.001 0.000 0.292 767 V C 1.572 177.513 176.094 -0.255 0.000 1.028 767 V CA 0.888 63.029 62.300 -0.264 0.000 1.074 767 V CB -0.179 31.362 31.823 -0.471 0.000 0.958 767 V HN 0.667 nan 8.190 nan 0.000 0.481 768 T N 5.352 119.780 114.554 -0.210 0.000 2.674 768 T HA -0.196 4.154 4.350 0.001 0.000 0.265 768 T C 1.439 176.142 174.700 0.005 0.000 1.039 768 T CA 2.399 64.469 62.100 -0.050 0.000 1.150 768 T CB -0.345 68.550 68.868 0.045 0.000 0.864 768 T HN 0.798 nan 8.240 nan 0.000 0.427 769 F N 0.742 120.719 119.950 0.045 0.000 2.293 769 F HA 0.237 4.764 4.527 0.000 0.000 0.300 769 F C 1.998 177.902 175.800 0.173 0.000 1.086 769 F CA 0.235 58.275 58.000 0.066 0.000 1.375 769 F CB -1.019 37.975 39.000 -0.010 0.000 1.045 769 F HN 0.073 nan 8.300 nan 0.000 0.516 770 I N 0.474 120.975 120.570 -0.115 0.000 2.353 770 I HA -0.203 3.968 4.170 0.001 0.000 0.248 770 I C 2.477 178.663 176.117 0.114 0.000 1.119 770 I CA 1.134 62.506 61.300 0.120 0.000 1.417 770 I CB -0.488 37.514 38.000 0.003 0.000 1.078 770 I HN 0.245 nan 8.210 nan 0.000 0.421 771 Q N -0.259 119.569 119.800 0.046 0.000 2.124 771 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 771 Q C 2.134 178.157 176.000 0.038 0.000 0.977 771 Q CA 1.817 57.635 55.803 0.025 0.000 0.850 771 Q CB -0.292 28.474 28.738 0.046 0.000 0.901 771 Q HN 0.537 nan 8.270 nan 0.000 0.429 772 Y N 1.002 121.302 120.300 -0.000 0.000 2.145 772 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 772 Y C 2.231 178.095 175.900 -0.060 0.000 1.145 772 Y CA 1.550 59.646 58.100 -0.007 0.000 1.148 772 Y CB -0.319 38.178 38.460 0.061 0.000 0.981 772 Y HN 0.078 nan 8.280 nan 0.000 0.507 773 A N 0.441 123.351 122.820 0.150 0.000 1.933 773 A HA -0.101 4.219 4.320 0.001 0.000 0.218 773 A C 2.364 179.804 177.584 -0.239 0.000 1.175 773 A CA 1.781 53.843 52.037 0.041 0.000 0.628 773 A CB -1.428 17.765 19.000 0.321 0.000 0.814 773 A HN 0.627 nan 8.150 nan 0.000 0.444 774 A N -0.362 122.277 122.820 -0.301 0.000 1.968 774 A HA 0.276 4.597 4.320 0.001 0.000 0.217 774 A C 2.430 179.785 177.584 -0.382 0.000 1.169 774 A CA 1.692 53.400 52.037 -0.549 0.000 0.638 774 A CB -0.786 17.606 19.000 -1.013 0.000 0.812 774 A HN 0.943 nan 8.150 nan 0.000 0.446 775 A N -0.099 122.535 122.820 -0.310 0.000 1.898 775 A HA -0.092 4.229 4.320 0.001 0.000 0.216 775 A C 2.073 179.465 177.584 -0.321 0.000 1.181 775 A CA 1.595 53.489 52.037 -0.238 0.000 0.620 775 A CB -0.279 18.587 19.000 -0.224 0.000 0.819 775 A HN 0.319 nan 8.150 nan 0.000 0.442 776 K N 0.049 120.109 120.400 -0.567 0.000 2.097 776 K HA 0.020 4.341 4.320 0.001 0.000 0.205 776 K C 2.253 178.509 176.600 -0.572 0.000 1.050 776 K CA 1.245 57.043 56.287 -0.816 0.000 0.938 776 K CB -0.808 30.679 32.500 -1.689 0.000 0.718 776 K HN 0.432 nan 8.250 nan 0.000 0.442 777 A N 1.678 124.241 122.820 -0.428 0.000 1.902 777 A HA -0.120 4.200 4.320 0.001 0.000 0.217 777 A C 2.322 179.799 177.584 -0.179 0.000 1.181 777 A CA 1.208 53.062 52.037 -0.305 0.000 0.623 777 A CB -0.729 17.966 19.000 -0.509 0.000 0.818 777 A HN 0.188 nan 8.150 nan 0.000 0.443 778 L N -1.134 120.119 121.223 0.049 0.000 2.187 778 L HA -0.143 4.198 4.340 0.001 0.000 0.213 778 L C 1.982 179.074 176.870 0.370 0.000 1.100 778 L CA 1.170 56.220 54.840 0.350 0.000 0.765 778 L CB -0.210 42.053 42.059 0.340 0.000 0.904 778 L HN 0.186 nan 8.230 nan 0.000 0.437 779 K N -0.688 119.794 120.400 0.137 0.000 2.372 779 K HA 0.102 4.422 4.320 0.001 0.000 0.200 779 K C -0.185 176.482 176.600 0.112 0.000 1.022 779 K CA 0.126 56.489 56.287 0.126 0.000 1.125 779 K CB -0.002 32.508 32.500 0.016 0.000 0.855 779 K HN 0.083 nan 8.250 nan 0.000 0.524 780 D N 1.445 121.900 120.400 0.092 0.000 2.280 780 D HA 0.004 4.645 4.640 0.001 0.000 0.236 780 D C 1.032 177.363 176.300 0.052 0.000 1.082 780 D CA 0.008 54.047 54.000 0.065 0.000 0.834 780 D CB 1.270 42.145 40.800 0.124 0.000 1.100 780 D HN 0.190 nan 8.370 nan 0.000 0.486 781 E N 3.548 123.792 120.200 0.074 0.000 2.130 781 E HA -0.250 4.101 4.350 0.001 0.000 0.196 781 E C 1.230 177.823 176.600 -0.011 0.000 0.998 781 E CA 0.895 57.362 56.400 0.112 0.000 0.806 781 E CB -0.020 29.711 29.700 0.051 0.000 0.738 781 E HN 0.387 nan 8.360 nan 0.000 0.459 782 R N 0.745 121.116 120.500 -0.215 0.000 2.152 782 R HA -0.050 4.290 4.340 0.001 0.000 0.232 782 R C 2.501 178.600 176.300 -0.334 0.000 1.117 782 R CA 1.409 57.269 56.100 -0.399 0.000 0.981 782 R CB -0.143 29.647 30.300 -0.850 0.000 0.870 782 R HN 0.165 nan 8.270 nan 0.000 0.451 783 S N -0.105 115.401 115.700 -0.324 0.000 2.355 783 S HA -0.137 4.333 4.470 0.001 0.000 0.222 783 S C 1.405 175.713 174.600 -0.487 0.000 1.031 783 S CA 1.134 59.019 58.200 -0.525 0.000 0.993 783 S CB -0.222 62.341 63.200 -1.062 0.000 0.859 783 S HN 0.461 nan 8.310 nan 0.000 0.453 784 W N 2.143 123.452 121.300 0.016 0.000 2.467 784 W HA 0.101 4.762 4.660 0.001 0.000 0.275 784 W C 2.401 178.915 176.519 -0.008 0.000 1.239 784 W CA 0.208 57.566 57.345 0.021 0.000 1.266 784 W CB -0.033 29.427 29.460 0.000 0.000 1.112 784 W HN 0.129 nan 8.180 nan 0.000 0.576 785 K N 1.490 121.965 120.400 0.124 0.000 2.097 785 K HA -0.108 4.212 4.320 0.001 0.000 0.205 785 K C 1.955 178.567 176.600 0.021 0.000 1.050 785 K CA 1.602 57.924 56.287 0.058 0.000 0.938 785 K CB -0.459 32.041 32.500 0.001 0.000 0.718 785 K HN 0.122 nan 8.250 nan 0.000 0.442 786 A N 1.094 123.903 122.820 -0.018 0.000 1.898 786 A HA -0.076 4.245 4.320 0.001 0.000 0.216 786 A C 2.399 179.981 177.584 -0.003 0.000 1.181 786 A CA 1.540 53.551 52.037 -0.043 0.000 0.620 786 A CB -0.617 18.348 19.000 -0.059 0.000 0.819 786 A HN 0.133 nan 8.150 nan 0.000 0.442 787 V N 0.174 120.138 119.914 0.082 0.000 2.332 787 V HA -0.253 3.867 4.120 0.001 0.000 0.248 787 V C 2.634 178.844 176.094 0.194 0.000 1.055 787 V CA 2.460 64.872 62.300 0.187 0.000 1.038 787 V CB -0.695 31.238 31.823 0.182 0.000 0.651 787 V HN 0.710 nan 8.190 nan 0.000 0.450 788 E N 0.317 120.600 120.200 0.140 0.000 2.077 788 E HA -0.198 4.152 4.350 0.001 0.000 0.193 788 E C 2.170 178.820 176.600 0.083 0.000 0.989 788 E CA 1.303 57.778 56.400 0.125 0.000 0.800 788 E CB -0.214 29.545 29.700 0.098 0.000 0.746 788 E HN 0.557 nan 8.360 nan 0.000 0.452 789 E N 0.003 120.207 120.200 0.006 0.000 2.051 789 E HA -0.170 4.181 4.350 0.001 0.000 0.192 789 E C 2.219 178.718 176.600 -0.170 0.000 0.991 789 E CA 1.287 57.645 56.400 -0.071 0.000 0.799 789 E CB -0.395 29.233 29.700 -0.120 0.000 0.748 789 E HN 0.456 nan 8.360 nan 0.000 0.449 790 M N 0.103 119.532 119.600 -0.285 0.000 2.117 790 M HA -0.131 4.350 4.480 0.001 0.000 0.262 790 M C 2.514 178.715 176.300 -0.165 0.000 1.065 790 M CA 1.290 56.214 55.300 -0.627 0.000 1.114 790 M CB -0.340 31.881 32.600 -0.631 0.000 1.361 790 M HN -0.015 nan 8.290 nan 0.000 0.408 791 R N 0.986 121.679 120.500 0.322 0.000 2.091 791 R HA -0.159 4.182 4.340 0.001 0.000 0.238 791 R C 2.023 178.601 176.300 0.464 0.000 1.136 791 R CA 1.626 58.104 56.100 0.630 0.000 0.959 791 R CB -0.052 30.567 30.300 0.532 0.000 0.856 791 R HN 0.337 nan 8.270 nan 0.000 0.437 792 K N 0.003 120.550 120.400 0.245 0.000 2.032 792 K HA -0.211 4.109 4.320 0.001 0.000 0.209 792 K C 2.057 178.752 176.600 0.159 0.000 1.048 792 K CA 1.767 58.162 56.287 0.180 0.000 0.927 792 K CB -0.143 32.412 32.500 0.092 0.000 0.712 792 K HN 0.084 nan 8.250 nan 0.000 0.441 793 E N 0.457 120.718 120.200 0.101 0.000 2.072 793 E HA -0.161 4.190 4.350 0.001 0.000 0.191 793 E C 1.667 178.411 176.600 0.241 0.000 0.985 793 E CA 1.482 57.958 56.400 0.127 0.000 0.801 793 E CB -0.271 29.516 29.700 0.145 0.000 0.750 793 E HN 0.391 nan 8.360 nan 0.000 0.452 794 Y N 0.006 120.508 120.300 0.337 0.000 2.181 794 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 794 Y C 2.245 178.226 175.900 0.135 0.000 1.146 794 Y CA 0.881 59.205 58.100 0.374 0.000 1.164 794 Y CB -0.109 38.664 38.460 0.520 0.000 0.982 794 Y HN 0.168 nan 8.280 nan 0.000 0.515 795 D N 0.319 120.872 120.400 0.255 0.000 2.117 795 D HA -0.188 4.452 4.640 0.001 0.000 0.197 795 D C 2.182 178.442 176.300 -0.068 0.000 0.987 795 D CA 1.208 55.149 54.000 -0.099 0.000 0.829 795 D CB -0.181 40.695 40.800 0.127 0.000 0.961 795 D HN 0.132 nan 8.370 nan 0.000 0.460 796 R N -0.107 120.428 120.500 0.058 0.000 2.073 796 R HA -0.069 4.272 4.340 0.001 0.000 0.234 796 R C 2.399 178.805 176.300 0.177 0.000 1.134 796 R CA 1.279 57.430 56.100 0.085 0.000 0.952 796 R CB 0.028 30.356 30.300 0.046 0.000 0.850 796 R HN 0.127 nan 8.270 nan 0.000 0.433 797 R N -0.323 120.279 120.500 0.171 0.000 2.092 797 R HA -0.082 4.258 4.340 0.001 0.000 0.231 797 R C 2.495 178.617 176.300 -0.297 0.000 1.119 797 R CA 1.317 57.471 56.100 0.091 0.000 0.970 797 R CB -0.362 30.044 30.300 0.177 0.000 0.864 797 R HN 0.226 nan 8.270 nan 0.000 0.440 798 R N 1.789 121.915 120.500 -0.622 0.000 2.081 798 R HA -0.127 4.213 4.340 0.001 0.000 0.235 798 R C 1.565 177.669 176.300 -0.325 0.000 1.131 798 R CA 1.575 57.114 56.100 -0.935 0.000 0.960 798 R CB 0.045 29.749 30.300 -0.993 0.000 0.856 798 R HN 0.127 nan 8.270 nan 0.000 0.436 799 K N 0.372 120.680 120.400 -0.154 0.000 2.148 799 K HA -0.134 4.186 4.320 0.001 0.000 0.204 799 K C 2.077 178.745 176.600 0.114 0.000 1.050 799 K CA 0.982 57.296 56.287 0.045 0.000 0.942 799 K CB -0.174 32.354 32.500 0.047 0.000 0.724 799 K HN 0.128 nan 8.250 nan 0.000 0.446 800 L N 1.222 122.469 121.223 0.041 0.000 1.988 800 L HA -0.162 4.179 4.340 0.001 0.000 0.207 800 L C 2.183 179.033 176.870 -0.034 0.000 1.071 800 L CA 1.488 56.325 54.840 -0.005 0.000 0.744 800 L CB -0.611 41.351 42.059 -0.160 0.000 0.893 800 L HN 0.043 nan 8.230 nan 0.000 0.433 801 V N -2.741 117.134 119.914 -0.065 0.000 2.407 801 V HA -0.248 3.873 4.120 0.001 0.000 0.248 801 V C 2.260 178.387 176.094 0.056 0.000 1.055 801 V CA 1.708 63.998 62.300 -0.017 0.000 1.049 801 V CB -1.863 29.962 31.823 0.004 0.000 0.662 801 V HN 0.744 nan 8.190 nan 0.000 0.455 802 W N 1.506 122.760 121.300 -0.077 0.000 2.355 802 W HA -0.063 4.597 4.660 0.001 0.000 0.309 802 W C 2.459 178.972 176.519 -0.010 0.000 1.206 802 W CA 2.123 59.452 57.345 -0.027 0.000 1.284 802 W CB -0.112 29.325 29.460 -0.037 0.000 1.145 802 W HN 0.108 nan 8.180 nan 0.000 0.502 803 K N -0.301 120.053 120.400 -0.076 0.000 2.057 803 K HA -0.141 4.180 4.320 0.001 0.000 0.206 803 K C 2.240 178.702 176.600 -0.228 0.000 1.050 803 K CA 1.264 57.388 56.287 -0.271 0.000 0.935 803 K CB -0.199 32.276 32.500 -0.040 0.000 0.715 803 K HN -0.055 nan 8.250 nan 0.000 0.439 804 R N 0.838 121.265 120.500 -0.122 0.000 2.066 804 R HA -0.061 4.279 4.340 0.001 0.000 0.232 804 R C 2.343 178.582 176.300 -0.101 0.000 1.131 804 R CA 1.107 57.150 56.100 -0.094 0.000 0.955 804 R CB -0.820 29.442 30.300 -0.064 0.000 0.851 804 R HN 0.234 nan 8.270 nan 0.000 0.432 805 L N 0.656 121.819 121.223 -0.101 0.000 2.017 805 L HA -0.207 4.134 4.340 0.001 0.000 0.208 805 L C 1.930 178.721 176.870 -0.132 0.000 1.073 805 L CA 1.583 56.376 54.840 -0.077 0.000 0.745 805 L CB -0.525 41.516 42.059 -0.030 0.000 0.894 805 L HN 0.232 nan 8.230 nan 0.000 0.432 806 N N -0.237 118.307 118.700 -0.260 0.000 2.084 806 N HA -0.226 4.515 4.740 0.001 0.000 0.190 806 N C 1.713 177.105 175.510 -0.196 0.000 1.030 806 N CA 1.457 54.336 53.050 -0.284 0.000 0.849 806 N CB -0.049 38.115 38.487 -0.538 0.000 1.012 806 N HN 0.474 nan 8.380 nan 0.000 0.423 807 E N 1.087 121.171 120.200 -0.193 0.000 2.268 807 E HA -0.194 4.156 4.350 0.001 0.000 0.195 807 E C 1.679 178.232 176.600 -0.079 0.000 0.995 807 E CA 0.885 57.210 56.400 -0.125 0.000 0.836 807 E CB -0.361 29.273 29.700 -0.111 0.000 0.763 807 E HN 0.590 nan 8.360 nan 0.000 0.491 808 M N -1.309 118.249 119.600 -0.069 0.000 2.561 808 M HA 0.363 4.843 4.480 0.001 0.000 0.238 808 M C 1.162 177.447 176.300 -0.025 0.000 1.131 808 M CA 1.114 56.393 55.300 -0.036 0.000 1.046 808 M CB 0.593 33.183 32.600 -0.018 0.000 1.532 808 M HN 0.133 nan 8.290 nan 0.000 0.497 809 G N 1.721 110.496 108.800 -0.041 0.000 2.154 809 G HA2 -0.102 3.859 3.960 0.001 0.000 0.186 809 G HA3 -0.102 3.859 3.960 0.001 0.000 0.186 809 G C -0.386 174.496 174.900 -0.030 0.000 1.000 809 G CA -0.313 44.769 45.100 -0.030 0.000 0.664 809 G HN 0.448 nan 8.290 nan 0.000 0.513 810 L N 1.001 122.199 121.223 -0.042 0.000 2.324 810 L HA 0.377 4.718 4.340 0.001 0.000 0.274 810 L C -2.403 174.438 176.870 -0.048 0.000 1.012 810 L CA -2.139 52.671 54.840 -0.051 0.000 0.859 810 L CB 1.850 43.879 42.059 -0.050 0.000 1.224 810 L HN -0.175 nan 8.230 nan 0.000 0.429 811 P HA 0.013 nan 4.420 nan 0.000 0.258 811 P C -0.684 176.663 177.300 0.079 0.000 1.187 811 P CA 0.580 63.686 63.100 0.010 0.000 0.767 811 P CB 0.511 32.228 31.700 0.028 0.000 0.770 812 T N 2.922 117.534 114.554 0.096 0.000 2.879 812 T HA 0.279 4.629 4.350 0.001 0.000 0.290 812 T C -0.111 174.833 174.700 0.407 0.000 0.993 812 T CA -0.567 61.668 62.100 0.225 0.000 0.975 812 T CB 0.993 69.957 68.868 0.161 0.000 0.981 812 T HN -0.079 nan 8.240 nan 0.000 0.439 813 V N 3.668 123.840 119.914 0.431 0.000 2.572 813 V HA 0.170 4.290 4.120 0.001 0.000 0.291 813 V C 0.828 177.163 176.094 0.402 0.000 1.039 813 V CA -0.320 62.223 62.300 0.406 0.000 1.055 813 V CB 0.683 32.728 31.823 0.370 0.000 0.969 813 V HN 0.721 nan 8.190 nan 0.000 0.482 814 K N 7.614 128.133 120.400 0.198 0.000 2.378 814 K HA 0.201 4.522 4.320 0.001 0.000 0.288 814 K C -2.168 174.402 176.600 -0.051 0.000 1.057 814 K CA -1.299 54.814 56.287 -0.289 0.000 0.971 814 K CB 0.601 32.569 32.500 -0.887 0.000 0.975 814 K HN 0.472 nan 8.250 nan 0.000 0.475 815 P HA 0.071 nan 4.420 nan 0.000 0.275 815 P C -0.662 176.732 177.300 0.158 0.000 1.227 815 P CA -0.268 62.910 63.100 0.130 0.000 0.781 815 P CB 1.126 32.951 31.700 0.209 0.000 0.906 816 K N 1.005 121.509 120.400 0.172 0.000 2.358 816 K HA 0.326 4.646 4.320 0.001 0.000 0.197 816 K C 1.009 177.741 176.600 0.220 0.000 1.025 816 K CA 0.148 56.562 56.287 0.211 0.000 1.104 816 K CB 0.763 33.323 32.500 0.100 0.000 0.855 816 K HN 0.723 nan 8.250 nan 0.000 0.531 817 G N -0.569 108.356 108.800 0.208 0.000 2.649 817 G HA2 0.566 4.526 3.960 0.001 0.000 0.290 817 G HA3 0.566 4.526 3.960 0.001 0.000 0.290 817 G C -0.932 173.998 174.900 0.049 0.000 1.426 817 G CA -0.037 45.090 45.100 0.044 0.000 0.794 817 G HN 0.159 nan 8.290 nan 0.000 0.483 818 A N -1.184 121.586 122.820 -0.084 0.000 6.225 818 A HA 0.193 4.514 4.320 0.001 0.000 0.246 818 A C 0.240 177.516 177.584 -0.515 0.000 2.218 818 A CA 1.487 53.206 52.037 -0.530 0.000 0.703 818 A CB -1.511 16.908 19.000 -0.970 0.000 0.991 818 A HN 2.353 nan 8.150 nan 0.000 0.360 819 F N -3.232 116.074 119.950 -1.072 0.000 2.749 819 F HA 0.728 5.256 4.527 0.001 0.000 0.380 819 F C -0.360 174.293 175.800 -1.911 0.000 1.365 819 F CA -0.806 56.205 58.000 -1.649 0.000 1.186 819 F CB 0.049 38.037 39.000 -1.687 0.000 1.080 819 F HN 0.497 nan 8.300 nan 0.000 0.513 820 Y N 1.160 121.069 120.300 -0.651 0.000 2.545 820 Y HA 0.723 5.273 4.550 0.000 0.000 0.348 820 Y C -0.674 175.226 175.900 -0.001 0.000 1.002 820 Y CA -1.999 55.915 58.100 -0.310 0.000 1.039 820 Y CB 2.291 40.534 38.460 -0.362 0.000 1.271 820 Y HN 0.197 nan 8.280 nan 0.000 0.467 821 I N 1.650 122.402 120.570 0.304 0.000 2.686 821 I HA 0.439 4.609 4.170 0.001 0.000 0.295 821 I C -1.848 174.452 176.117 0.305 0.000 1.114 821 I CA -0.872 60.619 61.300 0.318 0.000 1.038 821 I CB 1.855 40.081 38.000 0.375 0.000 1.238 821 I HN 0.697 nan 8.210 nan 0.000 0.420 822 F N 8.991 128.960 119.950 0.031 0.000 2.449 822 F HA 0.487 5.014 4.527 0.000 0.000 0.344 822 F C -2.159 173.729 175.800 0.147 0.000 1.180 822 F CA -2.100 55.880 58.000 -0.034 0.000 1.209 822 F CB 0.893 39.686 39.000 -0.345 0.000 1.440 822 F HN 0.208 nan 8.300 nan 0.000 0.526 823 P HA -0.044 nan 4.420 nan 0.000 0.268 823 P C -0.619 176.665 177.300 -0.026 0.000 1.205 823 P CA -0.206 62.926 63.100 0.054 0.000 0.771 823 P CB 0.899 32.582 31.700 -0.028 0.000 0.858 824 R N 3.119 123.625 120.500 0.011 0.000 2.347 824 R HA 0.156 4.496 4.340 0.001 0.000 0.304 824 R C 0.808 176.865 176.300 -0.405 0.000 1.072 824 R CA -0.174 55.733 56.100 -0.321 0.000 0.980 824 R CB -0.018 30.180 30.300 -0.170 0.000 0.986 824 R HN 0.450 nan 8.270 nan 0.000 0.448 825 I N 2.518 122.742 120.570 -0.577 0.000 4.227 825 I HA 0.136 4.306 4.170 0.001 0.000 0.334 825 I C 1.702 177.618 176.117 -0.335 0.000 1.341 825 I CA -0.146 60.823 61.300 -0.552 0.000 1.123 825 I CB 0.069 37.417 38.000 -1.085 0.000 1.097 825 I HN 0.615 nan 8.210 nan 0.000 0.399 826 R N 0.856 121.146 120.500 -0.351 0.000 2.127 826 R HA -0.109 4.231 4.340 0.001 0.000 0.238 826 R C 0.716 176.944 176.300 -0.120 0.000 1.134 826 R CA 1.842 57.816 56.100 -0.211 0.000 0.975 826 R CB -1.097 29.075 30.300 -0.214 0.000 0.865 826 R HN 0.260 nan 8.270 nan 0.000 0.447 827 D N 0.942 121.270 120.400 -0.119 0.000 2.350 827 D HA -0.098 4.543 4.640 0.001 0.000 0.216 827 D C 1.604 177.887 176.300 -0.030 0.000 0.968 827 D CA 1.714 55.676 54.000 -0.062 0.000 0.894 827 D CB -0.038 40.728 40.800 -0.057 0.000 0.909 827 D HN 0.567 nan 8.370 nan 0.000 0.520 828 T N -3.578 110.966 114.554 -0.017 0.000 3.088 828 T HA 0.232 4.583 4.350 0.001 0.000 0.259 828 T C 1.775 176.494 174.700 0.031 0.000 1.122 828 T CA 0.849 62.971 62.100 0.035 0.000 1.095 828 T CB 0.262 69.206 68.868 0.125 0.000 0.930 828 T HN 0.196 nan 8.240 nan 0.000 0.508 829 G N 0.969 109.775 108.800 0.010 0.000 2.199 829 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 829 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 829 G C -0.061 174.851 174.900 0.021 0.000 0.982 829 G CA 0.169 45.274 45.100 0.009 0.000 0.632 829 G HN 0.622 nan 8.290 nan 0.000 0.529 830 L N 1.812 123.065 121.223 0.049 0.000 2.379 830 L HA 0.591 4.932 4.340 0.001 0.000 0.269 830 L C 1.493 178.394 176.870 0.052 0.000 1.084 830 L CA -0.324 54.559 54.840 0.072 0.000 0.802 830 L CB 1.340 43.490 42.059 0.152 0.000 1.175 830 L HN 0.361 nan 8.230 nan 0.000 0.448 831 T N -1.849 112.734 114.554 0.048 0.000 2.788 831 T HA 0.109 4.460 4.350 0.001 0.000 0.287 831 T C 1.156 175.889 174.700 0.055 0.000 1.007 831 T CA -0.613 61.505 62.100 0.030 0.000 1.005 831 T CB 1.240 70.124 68.868 0.027 0.000 1.012 831 T HN 0.552 nan 8.240 nan 0.000 0.530 832 S N 0.730 116.443 115.700 0.022 0.000 2.370 832 S HA -0.115 4.355 4.470 0.001 0.000 0.226 832 S C 1.995 176.653 174.600 0.098 0.000 1.033 832 S CA 1.401 59.620 58.200 0.032 0.000 1.011 832 S CB -0.386 62.822 63.200 0.013 0.000 0.852 832 S HN 0.742 nan 8.310 nan 0.000 0.457 833 K N 1.039 121.480 120.400 0.068 0.000 2.025 833 K HA 0.024 4.345 4.320 0.001 0.000 0.207 833 K C 2.122 178.763 176.600 0.069 0.000 1.049 833 K CA 0.862 57.185 56.287 0.060 0.000 0.933 833 K CB -0.018 32.501 32.500 0.032 0.000 0.714 833 K HN 0.041 nan 8.250 nan 0.000 0.438 834 K N 0.219 120.660 120.400 0.068 0.000 2.148 834 K HA -0.087 4.233 4.320 0.001 0.000 0.204 834 K C 1.952 178.591 176.600 0.064 0.000 1.050 834 K CA 1.001 57.318 56.287 0.050 0.000 0.942 834 K CB -0.278 32.244 32.500 0.037 0.000 0.724 834 K HN 0.149 nan 8.250 nan 0.000 0.446 835 F N 2.009 121.946 119.950 -0.022 0.000 2.146 835 F HA -0.182 4.345 4.527 0.001 0.000 0.298 835 F C 2.167 177.958 175.800 -0.015 0.000 1.096 835 F CA 1.298 59.283 58.000 -0.025 0.000 1.275 835 F CB 0.002 38.979 39.000 -0.038 0.000 1.008 835 F HN -0.093 nan 8.300 nan 0.000 0.480 836 S N 0.134 115.968 115.700 0.223 0.000 2.368 836 S HA -0.187 4.283 4.470 0.001 0.000 0.224 836 S C 1.768 176.374 174.600 0.009 0.000 1.029 836 S CA 1.480 59.760 58.200 0.132 0.000 0.988 836 S CB -0.411 62.872 63.200 0.138 0.000 0.838 836 S HN 0.492 nan 8.310 nan 0.000 0.462 837 E N 0.718 120.918 120.200 0.000 0.000 2.077 837 E HA -0.148 4.202 4.350 0.001 0.000 0.193 837 E C 2.086 178.644 176.600 -0.070 0.000 0.989 837 E CA 0.975 57.359 56.400 -0.026 0.000 0.800 837 E CB -0.242 29.449 29.700 -0.015 0.000 0.746 837 E HN 0.265 nan 8.360 nan 0.000 0.452 838 L N 0.572 121.722 121.223 -0.122 0.000 2.017 838 L HA -0.170 4.170 4.340 0.001 0.000 0.208 838 L C 2.102 178.853 176.870 -0.198 0.000 1.073 838 L CA 1.667 56.405 54.840 -0.170 0.000 0.745 838 L CB -0.257 41.658 42.059 -0.241 0.000 0.894 838 L HN 0.120 nan 8.230 nan 0.000 0.432 839 M N -1.197 118.242 119.600 -0.267 0.000 2.159 839 M HA -0.153 4.328 4.480 0.001 0.000 0.263 839 M C 2.281 178.520 176.300 -0.102 0.000 1.063 839 M CA 1.508 56.680 55.300 -0.213 0.000 1.110 839 M CB -1.330 31.142 32.600 -0.214 0.000 1.374 839 M HN 0.379 nan 8.290 nan 0.000 0.411 840 L N 0.451 121.631 121.223 -0.071 0.000 2.044 840 L HA -0.144 4.196 4.340 0.001 0.000 0.205 840 L C 2.462 179.302 176.870 -0.049 0.000 1.075 840 L CA 1.901 56.716 54.840 -0.042 0.000 0.747 840 L CB -0.699 41.346 42.059 -0.025 0.000 0.903 840 L HN 0.257 nan 8.230 nan 0.000 0.435 841 K N -0.646 119.720 120.400 -0.058 0.000 2.001 841 K HA -0.165 4.155 4.320 0.001 0.000 0.208 841 K C 1.852 178.419 176.600 -0.055 0.000 1.048 841 K CA 1.973 58.228 56.287 -0.053 0.000 0.932 841 K CB -0.128 32.341 32.500 -0.053 0.000 0.715 841 K HN 0.468 nan 8.250 nan 0.000 0.437 842 E N -0.609 119.550 120.200 -0.070 0.000 2.166 842 E HA 0.007 4.358 4.350 0.001 0.000 0.192 842 E C 1.784 178.346 176.600 -0.063 0.000 0.967 842 E CA 0.627 56.988 56.400 -0.066 0.000 0.840 842 E CB 0.218 29.872 29.700 -0.077 0.000 0.795 842 E HN 0.407 nan 8.360 nan 0.000 0.470 843 A N 0.987 123.762 122.820 -0.075 0.000 2.081 843 A HA 0.015 4.336 4.320 0.001 0.000 0.214 843 A C 0.585 178.144 177.584 -0.043 0.000 1.158 843 A CA -0.015 51.985 52.037 -0.061 0.000 0.724 843 A CB 0.097 19.052 19.000 -0.075 0.000 0.826 843 A HN 0.030 nan 8.150 nan 0.000 0.463 844 R N -1.702 118.772 120.500 -0.042 0.000 3.531 844 R HA -0.124 4.216 4.340 0.001 0.000 0.280 844 R C -0.906 175.383 176.300 -0.019 0.000 1.130 844 R CA 0.842 56.923 56.100 -0.031 0.000 0.757 844 R CB -3.124 27.160 30.300 -0.027 0.000 1.218 844 R HN 0.341 nan 8.270 nan 0.000 0.454 845 V N 0.253 120.157 119.914 -0.017 0.000 2.483 845 V HA 0.694 4.814 4.120 0.001 0.000 0.297 845 V C 0.427 176.535 176.094 0.023 0.000 1.027 845 V CA -0.639 61.665 62.300 0.007 0.000 0.855 845 V CB 2.095 33.925 31.823 0.011 0.000 0.995 845 V HN 0.369 nan 8.190 nan 0.000 0.424 846 A N 5.358 128.204 122.820 0.044 0.000 2.269 846 A HA 0.771 5.091 4.320 0.001 0.000 0.302 846 A C -0.249 177.399 177.584 0.107 0.000 1.266 846 A CA -0.357 51.720 52.037 0.067 0.000 0.894 846 A CB 0.631 19.671 19.000 0.067 0.000 1.147 846 A HN 1.345 nan 8.150 nan 0.000 0.537 847 V N 1.204 121.195 119.914 0.128 0.000 2.823 847 V HA 0.773 4.893 4.120 0.001 0.000 0.312 847 V C -0.291 175.909 176.094 0.177 0.000 1.072 847 V CA -0.878 61.525 62.300 0.171 0.000 0.937 847 V CB 1.527 33.476 31.823 0.209 0.000 1.013 847 V HN 0.515 nan 8.190 nan 0.000 0.430 848 V N 4.918 124.959 119.914 0.211 0.000 2.461 848 V HA 0.368 4.488 4.120 0.001 0.000 0.275 848 V C -1.932 174.301 176.094 0.231 0.000 1.047 848 V CA -1.552 60.880 62.300 0.221 0.000 0.955 848 V CB 1.083 33.100 31.823 0.323 0.000 0.988 848 V HN 0.908 nan 8.190 nan 0.000 0.471 849 P HA 0.018 nan 4.420 nan 0.000 0.265 849 P C 1.080 178.494 177.300 0.190 0.000 1.193 849 P CA 0.361 63.530 63.100 0.116 0.000 0.765 849 P CB 0.911 32.647 31.700 0.060 0.000 0.823 850 G N 3.070 111.971 108.800 0.168 0.000 2.462 850 G HA2 -0.276 3.684 3.960 0.001 0.000 0.220 850 G HA3 -0.276 3.684 3.960 0.001 0.000 0.220 850 G C 1.547 176.677 174.900 0.383 0.000 1.121 850 G CA 0.922 46.232 45.100 0.350 0.000 0.758 850 G HN 0.601 nan 8.290 nan 0.000 0.559 851 S N 0.880 116.677 115.700 0.163 0.000 2.469 851 S HA 0.166 4.636 4.470 0.001 0.000 0.238 851 S C 2.444 177.029 174.600 -0.026 0.000 0.998 851 S CA 1.192 59.440 58.200 0.080 0.000 0.957 851 S CB -0.254 62.968 63.200 0.036 0.000 0.764 851 S HN 0.566 nan 8.310 nan 0.000 0.514 852 A N 0.715 123.440 122.820 -0.158 0.000 2.067 852 A HA 0.213 4.533 4.320 0.001 0.000 0.219 852 A C 1.281 178.499 177.584 -0.610 0.000 1.158 852 A CA 0.704 52.469 52.037 -0.453 0.000 0.661 852 A CB -0.750 17.831 19.000 -0.699 0.000 0.801 852 A HN 0.594 nan 8.150 nan 0.000 0.452 853 F N -0.486 119.440 119.950 -0.040 0.000 2.639 853 F HA 0.473 5.001 4.527 0.001 0.000 0.300 853 F C 1.257 176.998 175.800 -0.097 0.000 1.109 853 F CA 0.385 58.321 58.000 -0.107 0.000 1.335 853 F CB 0.013 38.932 39.000 -0.134 0.000 1.014 853 F HN 0.373 nan 8.300 nan 0.000 0.537 854 G N 0.150 108.971 108.800 0.036 0.000 2.440 854 G HA2 -0.144 3.816 3.960 0.001 0.000 0.684 854 G HA3 -0.144 3.816 3.960 0.001 0.000 0.684 854 G C 0.359 175.285 174.900 0.043 0.000 1.309 854 G CA -0.863 44.244 45.100 0.012 0.000 0.931 854 G HN 0.096 nan 8.290 nan 0.000 0.612 855 K N 0.110 120.522 120.400 0.020 0.000 2.103 855 K HA 0.010 4.331 4.320 0.001 0.000 0.207 855 K C 2.842 179.484 176.600 0.070 0.000 1.048 855 K CA 1.805 58.117 56.287 0.041 0.000 0.930 855 K CB -0.149 32.367 32.500 0.026 0.000 0.716 855 K HN 0.787 nan 8.250 nan 0.000 0.444 856 A N 1.103 123.945 122.820 0.037 0.000 2.121 856 A HA -0.036 4.285 4.320 0.001 0.000 0.218 856 A C 2.218 179.902 177.584 0.166 0.000 1.154 856 A CA 1.517 53.577 52.037 0.038 0.000 0.679 856 A CB -0.636 18.306 19.000 -0.097 0.000 0.795 856 A HN 0.424 nan 8.150 nan 0.000 0.458 857 G N -0.645 108.283 108.800 0.214 0.000 2.623 857 G HA2 0.108 4.069 3.960 0.001 0.000 0.214 857 G HA3 0.108 4.069 3.960 0.001 0.000 0.214 857 G C 0.587 175.724 174.900 0.394 0.000 1.138 857 G CA 0.457 45.810 45.100 0.423 0.000 0.794 857 G HN 0.515 nan 8.290 nan 0.000 0.535 858 E N 0.407 120.757 120.200 0.250 0.000 2.415 858 E HA 0.386 4.737 4.350 0.001 0.000 0.263 858 E C 1.204 177.886 176.600 0.137 0.000 0.995 858 E CA 0.889 57.379 56.400 0.151 0.000 0.915 858 E CB 0.229 29.985 29.700 0.093 0.000 0.951 858 E HN 0.413 nan 8.360 nan 0.000 0.449 859 G N 2.674 111.445 108.800 -0.049 0.000 2.184 859 G HA2 -0.234 3.727 3.960 0.001 0.000 0.206 859 G HA3 -0.234 3.727 3.960 0.001 0.000 0.206 859 G C -0.416 174.037 174.900 -0.745 0.000 0.995 859 G CA 0.133 45.038 45.100 -0.325 0.000 0.651 859 G HN 0.446 nan 8.290 nan 0.000 0.511 860 Y N -1.649 118.474 120.300 -0.295 0.000 2.698 860 Y HA 0.809 5.360 4.550 0.001 0.000 0.332 860 Y C 0.039 175.556 175.900 -0.638 0.000 1.119 860 Y CA -1.208 56.524 58.100 -0.613 0.000 1.109 860 Y CB 2.153 39.936 38.460 -1.128 0.000 1.308 860 Y HN 0.224 nan 8.280 nan 0.000 0.499 861 V N 1.078 120.632 119.914 -0.599 0.000 2.932 861 V HA 0.475 4.596 4.120 0.001 0.000 0.307 861 V C -1.246 174.710 176.094 -0.230 0.000 1.147 861 V CA -0.957 61.163 62.300 -0.300 0.000 0.951 861 V CB 2.418 34.113 31.823 -0.213 0.000 1.031 861 V HN 0.722 nan 8.190 nan 0.000 0.426 862 R N 4.475 125.045 120.500 0.115 0.000 2.346 862 R HA 0.706 5.046 4.340 0.001 0.000 0.311 862 R C -1.453 174.979 176.300 0.221 0.000 0.983 862 R CA -0.441 55.804 56.100 0.242 0.000 0.880 862 R CB 1.172 31.573 30.300 0.169 0.000 1.100 862 R HN 0.688 nan 8.270 nan 0.000 0.453 863 I N 2.187 122.895 120.570 0.231 0.000 2.465 863 I HA 0.159 4.330 4.170 0.001 0.000 0.291 863 I C -0.302 175.981 176.117 0.277 0.000 1.014 863 I CA -0.514 60.926 61.300 0.233 0.000 1.093 863 I CB 2.225 40.347 38.000 0.202 0.000 1.267 863 I HN 0.524 nan 8.210 nan 0.000 0.431 864 S N 5.109 120.959 115.700 0.250 0.000 2.462 864 S HA 0.361 4.832 4.470 0.001 0.000 0.294 864 S C -0.085 174.562 174.600 0.078 0.000 1.144 864 S CA -0.486 57.803 58.200 0.148 0.000 1.088 864 S CB 0.474 63.803 63.200 0.216 0.000 1.009 864 S HN 0.505 nan 8.310 nan 0.000 0.484 865 Y N 2.493 122.793 120.300 0.000 0.000 2.683 865 Y HA 0.650 5.201 4.550 0.001 0.000 0.297 865 Y C 0.645 176.500 175.900 -0.076 0.000 1.147 865 Y CA -0.707 57.384 58.100 -0.016 0.000 1.274 865 Y CB -0.454 38.019 38.460 0.022 0.000 1.143 865 Y HN 0.625 nan 8.280 nan 0.000 0.527 866 A N 1.148 123.823 122.820 -0.243 0.000 3.168 866 A HA 0.519 4.840 4.320 0.001 0.000 0.260 866 A C 0.238 177.670 177.584 -0.253 0.000 1.598 866 A CA 0.170 51.963 52.037 -0.408 0.000 1.285 866 A CB -0.545 17.818 19.000 -1.062 0.000 1.149 866 A HN 0.426 nan 8.150 nan 0.000 0.630 867 T N -0.670 113.805 114.554 -0.131 0.000 2.802 867 T HA 0.556 4.907 4.350 0.001 0.000 0.311 867 T C -0.241 174.421 174.700 -0.063 0.000 1.405 867 T CA 0.142 62.178 62.100 -0.107 0.000 1.016 867 T CB 1.106 69.950 68.868 -0.040 0.000 1.352 867 T HN 1.304 nan 8.240 nan 0.000 0.498 868 A N 2.255 125.044 122.820 -0.052 0.000 2.584 868 A HA 0.213 4.534 4.320 0.001 0.000 0.239 868 A C 0.875 178.506 177.584 0.078 0.000 1.043 868 A CA 0.346 52.390 52.037 0.012 0.000 0.756 868 A CB -0.532 18.478 19.000 0.016 0.000 0.963 868 A HN 1.028 nan 8.150 nan 0.000 0.511 869 Y N 1.786 122.084 120.300 -0.002 0.000 2.151 869 Y HA -0.281 4.269 4.550 0.001 0.000 0.284 869 Y C 2.000 177.907 175.900 0.012 0.000 1.166 869 Y CA 2.782 60.891 58.100 0.014 0.000 1.163 869 Y CB -0.038 38.433 38.460 0.018 0.000 0.974 869 Y HN 0.871 nan 8.280 nan 0.000 0.511 870 E N 0.267 120.579 120.200 0.186 0.000 2.077 870 E HA -0.186 4.164 4.350 0.001 0.000 0.193 870 E C 2.086 178.691 176.600 0.009 0.000 0.989 870 E CA 1.637 58.096 56.400 0.098 0.000 0.800 870 E CB -0.181 29.577 29.700 0.097 0.000 0.746 870 E HN 0.433 nan 8.360 nan 0.000 0.452 871 K N 0.108 120.513 120.400 0.008 0.000 2.097 871 K HA -0.076 4.244 4.320 0.001 0.000 0.206 871 K C 2.150 178.729 176.600 -0.034 0.000 1.049 871 K CA 0.920 57.202 56.287 -0.008 0.000 0.933 871 K CB -0.205 32.295 32.500 -0.000 0.000 0.717 871 K HN 0.135 nan 8.250 nan 0.000 0.442 872 L N 1.075 122.256 121.223 -0.070 0.000 2.046 872 L HA -0.193 4.148 4.340 0.001 0.000 0.208 872 L C 2.253 179.036 176.870 -0.145 0.000 1.077 872 L CA 1.348 56.124 54.840 -0.106 0.000 0.747 872 L CB -0.401 41.561 42.059 -0.162 0.000 0.896 872 L HN 0.228 nan 8.230 nan 0.000 0.432 873 E N -0.148 119.929 120.200 -0.205 0.000 2.051 873 E HA -0.283 4.067 4.350 0.001 0.000 0.192 873 E C 2.037 178.592 176.600 -0.074 0.000 0.991 873 E CA 1.389 57.693 56.400 -0.161 0.000 0.799 873 E CB -0.049 29.573 29.700 -0.130 0.000 0.748 873 E HN 0.344 nan 8.360 nan 0.000 0.449 874 E N 1.205 121.376 120.200 -0.048 0.000 2.077 874 E HA -0.144 4.206 4.350 0.001 0.000 0.193 874 E C 1.874 178.460 176.600 -0.023 0.000 0.989 874 E CA 1.451 57.835 56.400 -0.026 0.000 0.800 874 E CB -0.265 29.427 29.700 -0.014 0.000 0.746 874 E HN 0.215 nan 8.360 nan 0.000 0.452 875 A N 0.500 123.307 122.820 -0.022 0.000 1.933 875 A HA -0.164 4.157 4.320 0.001 0.000 0.218 875 A C 2.173 179.753 177.584 -0.007 0.000 1.175 875 A CA 1.883 53.915 52.037 -0.008 0.000 0.628 875 A CB -0.491 18.513 19.000 0.006 0.000 0.814 875 A HN 0.288 nan 8.150 nan 0.000 0.444 876 M N -0.021 119.567 119.600 -0.021 0.000 2.117 876 M HA -0.119 4.361 4.480 0.001 0.000 0.262 876 M C 1.436 177.726 176.300 -0.018 0.000 1.065 876 M CA 1.447 56.736 55.300 -0.018 0.000 1.114 876 M CB -1.514 31.061 32.600 -0.042 0.000 1.361 876 M HN 0.334 nan 8.290 nan 0.000 0.408 877 D N -0.024 120.362 120.400 -0.024 0.000 2.117 877 D HA -0.110 4.530 4.640 0.001 0.000 0.197 877 D C 2.214 178.503 176.300 -0.018 0.000 0.987 877 D CA 1.090 55.078 54.000 -0.020 0.000 0.829 877 D CB -0.251 40.537 40.800 -0.019 0.000 0.961 877 D HN 0.344 nan 8.370 nan 0.000 0.460 878 R N -0.134 120.355 120.500 -0.019 0.000 2.073 878 R HA -0.006 4.335 4.340 0.001 0.000 0.234 878 R C 2.512 178.795 176.300 -0.029 0.000 1.134 878 R CA 1.034 57.120 56.100 -0.023 0.000 0.952 878 R CB -0.221 30.066 30.300 -0.022 0.000 0.850 878 R HN 0.220 nan 8.270 nan 0.000 0.433 879 M N 0.094 119.683 119.600 -0.018 0.000 2.086 879 M HA -0.185 4.295 4.480 0.001 0.000 0.261 879 M C 2.327 178.620 176.300 -0.011 0.000 1.067 879 M CA 1.614 56.905 55.300 -0.015 0.000 1.116 879 M CB -0.256 32.364 32.600 0.033 0.000 1.348 879 M HN 0.187 nan 8.290 nan 0.000 0.407 880 E N 0.515 120.712 120.200 -0.005 0.000 2.110 880 E HA -0.232 4.118 4.350 0.001 0.000 0.193 880 E C 2.139 178.729 176.600 -0.016 0.000 0.988 880 E CA 1.066 57.462 56.400 -0.006 0.000 0.804 880 E CB 0.008 29.701 29.700 -0.011 0.000 0.745 880 E HN 0.325 nan 8.360 nan 0.000 0.458 881 R N 0.277 120.764 120.500 -0.022 0.000 2.080 881 R HA -0.148 4.193 4.340 0.001 0.000 0.236 881 R C 2.241 178.521 176.300 -0.033 0.000 1.137 881 R CA 1.775 57.860 56.100 -0.026 0.000 0.943 881 R CB -0.349 29.936 30.300 -0.026 0.000 0.846 881 R HN 0.142 nan 8.270 nan 0.000 0.431 882 V N 1.801 121.687 119.914 -0.048 0.000 2.295 882 V HA -0.265 3.855 4.120 0.001 0.000 0.246 882 V C 2.528 178.586 176.094 -0.061 0.000 1.049 882 V CA 1.797 64.057 62.300 -0.067 0.000 1.024 882 V CB -0.486 31.273 31.823 -0.106 0.000 0.648 882 V HN 0.339 nan 8.190 nan 0.000 0.447 883 L N -0.479 120.716 121.223 -0.048 0.000 2.013 883 L HA -0.257 4.083 4.340 0.001 0.000 0.212 883 L C 2.613 179.476 176.870 -0.012 0.000 1.073 883 L CA 1.950 56.781 54.840 -0.016 0.000 0.753 883 L CB -0.674 41.400 42.059 0.024 0.000 0.890 883 L HN 0.299 nan 8.230 nan 0.000 0.432 884 K N -0.252 120.140 120.400 -0.014 0.000 2.103 884 K HA -0.132 4.188 4.320 0.001 0.000 0.204 884 K C 2.010 178.600 176.600 -0.017 0.000 1.052 884 K CA 1.086 57.365 56.287 -0.013 0.000 0.945 884 K CB -0.015 32.478 32.500 -0.013 0.000 0.722 884 K HN 0.349 nan 8.250 nan 0.000 0.443 885 E N 0.228 120.415 120.200 -0.023 0.000 2.152 885 E HA -0.078 4.273 4.350 0.001 0.000 0.192 885 E C 1.683 178.269 176.600 -0.024 0.000 0.983 885 E CA 0.580 56.966 56.400 -0.023 0.000 0.818 885 E CB 0.253 29.936 29.700 -0.027 0.000 0.758 885 E HN 0.069 nan 8.360 nan 0.000 0.467 886 R N 0.680 121.163 120.500 -0.029 0.000 2.310 886 R HA 0.068 4.408 4.340 0.001 0.000 0.202 886 R C 0.259 176.548 176.300 -0.018 0.000 0.933 886 R CA 0.094 56.177 56.100 -0.028 0.000 1.054 886 R CB 0.051 30.325 30.300 -0.043 0.000 0.985 886 R HN -0.042 nan 8.270 nan 0.000 0.489 887 K N 0.112 120.505 120.400 -0.013 0.000 3.071 887 K HA -0.142 4.179 4.320 0.001 0.000 0.265 887 K C 0.472 177.072 176.600 -0.001 0.000 1.060 887 K CA 0.275 56.558 56.287 -0.007 0.000 0.767 887 K CB -1.688 30.808 32.500 -0.007 0.000 1.241 887 K HN 0.193 nan 8.250 nan 0.000 0.486 888 L N -1.046 120.180 121.223 0.005 0.000 2.558 888 L HA 0.125 4.466 4.340 0.001 0.000 0.225 888 L C 0.973 177.859 176.870 0.025 0.000 1.128 888 L CA 0.280 55.133 54.840 0.022 0.000 0.868 888 L CB 0.048 42.130 42.059 0.039 0.000 1.006 888 L HN 0.231 nan 8.230 nan 0.000 0.454 889 V N 0.000 119.923 119.914 0.014 0.000 2.409 889 V HA 0.000 4.120 4.120 0.001 0.000 0.244 889 V CA 0.000 62.305 62.300 0.008 0.000 1.235 889 V CB 0.000 31.829 31.823 0.010 0.000 1.184 889 V HN 0.000 nan 8.190 nan 0.000 0.556