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 3acz_1_B DATA FIRST_RESID 503 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSXYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALEL 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.584 177.584 -0.000 0.000 1.274 503 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 503 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 504 Q N 1.311 121.110 119.800 -0.001 0.000 2.349 504 Q HA 0.157 4.502 4.340 0.008 0.000 0.287 504 Q C -0.091 175.913 176.000 0.006 0.000 1.044 504 Q CA 0.484 56.288 55.803 0.002 0.000 0.918 504 Q CB 0.446 29.183 28.738 -0.001 0.000 1.242 504 Q HN 0.715 nan 8.270 nan 0.000 0.405 505 D N 2.227 122.635 120.400 0.012 0.000 2.339 505 D HA -0.023 4.622 4.640 0.008 0.000 0.245 505 D C 0.941 177.248 176.300 0.013 0.000 1.115 505 D CA -0.371 53.636 54.000 0.013 0.000 0.917 505 D CB 0.663 41.474 40.800 0.018 0.000 1.192 505 D HN 0.612 nan 8.370 nan 0.000 0.428 506 I N 2.238 122.809 120.570 0.002 0.000 2.264 506 I HA -0.255 3.920 4.170 0.008 0.000 0.248 506 I C 2.137 178.252 176.117 -0.003 0.000 1.111 506 I CA 2.149 63.443 61.300 -0.010 0.000 1.382 506 I CB -0.885 37.096 38.000 -0.031 0.000 1.060 506 I HN 0.757 nan 8.210 nan 0.000 0.418 507 T N -2.671 111.886 114.554 0.005 0.000 2.635 507 T HA -0.242 4.113 4.350 0.008 0.000 0.267 507 T C 1.888 176.614 174.700 0.043 0.000 1.040 507 T CA 2.379 64.488 62.100 0.015 0.000 1.156 507 T CB -1.568 67.314 68.868 0.023 0.000 0.863 507 T HN 0.377 nan 8.240 nan 0.000 0.430 508 T N 1.644 116.241 114.554 0.071 0.000 2.746 508 T HA -0.089 4.266 4.350 0.008 0.000 0.267 508 T C 2.287 177.085 174.700 0.163 0.000 1.039 508 T CA 1.789 63.978 62.100 0.149 0.000 1.142 508 T CB -1.020 67.910 68.868 0.102 0.000 0.866 508 T HN 0.535 nan 8.240 nan 0.000 0.444 509 T N 2.546 117.145 114.554 0.076 0.000 2.684 509 T HA 0.014 4.369 4.350 0.008 0.000 0.267 509 T C 1.954 176.671 174.700 0.028 0.000 1.036 509 T CA 0.982 63.112 62.100 0.051 0.000 1.148 509 T CB -0.492 68.382 68.868 0.011 0.000 0.863 509 T HN 0.264 nan 8.240 nan 0.000 0.436 510 L N 0.254 121.476 121.223 -0.001 0.000 2.201 510 L HA 0.054 4.399 4.340 0.008 0.000 0.212 510 L C 2.183 179.019 176.870 -0.057 0.000 1.105 510 L CA 0.831 55.651 54.840 -0.033 0.000 0.775 510 L CB -0.438 41.598 42.059 -0.039 0.000 0.913 510 L HN 0.251 nan 8.230 nan 0.000 0.440 511 L N -1.364 119.820 121.223 -0.065 0.000 2.509 511 L HA -0.008 4.337 4.340 0.008 0.000 0.222 511 L C 0.629 177.216 176.870 -0.471 0.000 1.123 511 L CA 0.292 55.000 54.840 -0.221 0.000 0.856 511 L CB -0.053 41.883 42.059 -0.207 0.000 0.985 511 L HN 0.312 nan 8.230 nan 0.000 0.456 512 H N 0.248 119.326 119.070 0.013 0.000 2.386 512 H HA 0.294 4.853 4.556 0.006 0.000 0.232 512 H C -2.185 173.139 175.328 -0.007 0.000 1.416 512 H CA -1.609 54.451 56.048 0.021 0.000 1.285 512 H CB 0.187 29.968 29.762 0.032 0.000 1.625 512 H HN 0.074 nan 8.280 nan 0.000 0.521 513 P HA 0.086 nan 4.420 nan 0.000 0.272 513 P C 0.117 177.405 177.300 -0.019 0.000 1.223 513 P CA -0.411 62.679 63.100 -0.017 0.000 0.784 513 P CB 1.817 33.480 31.700 -0.061 0.000 0.923 514 K N 0.595 120.974 120.400 -0.034 0.000 2.380 514 K HA 0.493 4.818 4.320 0.008 0.000 0.267 514 K C 0.681 177.246 176.600 -0.059 0.000 0.990 514 K CA 0.783 57.046 56.287 -0.040 0.000 0.946 514 K CB -0.155 32.322 32.500 -0.040 0.000 0.937 514 K HN 0.917 nan 8.250 nan 0.000 0.491 515 G N 1.528 110.294 108.800 -0.056 0.000 2.465 515 G HA2 -0.075 3.890 3.960 0.008 0.000 0.681 515 G HA3 -0.075 3.890 3.960 0.008 0.000 0.681 515 G C -1.620 173.235 174.900 -0.075 0.000 1.340 515 G CA -1.070 44.004 45.100 -0.044 0.000 0.884 515 G HN 0.546 nan 8.290 nan 0.000 0.650 516 D N 0.412 120.794 120.400 -0.030 0.000 2.339 516 D HA 0.373 5.018 4.640 0.008 0.000 0.245 516 D C 0.664 176.936 176.300 -0.047 0.000 1.115 516 D CA 0.146 54.106 54.000 -0.066 0.000 0.917 516 D CB 0.621 41.418 40.800 -0.005 0.000 1.192 516 D HN 0.500 nan 8.370 nan 0.000 0.428 517 H N -0.858 118.246 119.070 0.058 0.000 2.771 517 H HA 0.218 4.779 4.556 0.008 0.000 0.364 517 H C -0.155 175.162 175.328 -0.019 0.000 1.133 517 H CA -0.298 55.773 56.048 0.038 0.000 1.423 517 H CB 0.745 30.511 29.762 0.006 0.000 1.425 517 H HN -0.031 nan 8.280 nan 0.000 0.606 518 V N 4.374 124.326 119.914 0.064 0.000 2.370 518 V HA -0.005 4.120 4.120 0.008 0.000 0.279 518 V C 0.754 176.862 176.094 0.022 0.000 1.029 518 V CA -0.449 61.858 62.300 0.011 0.000 0.870 518 V CB 0.931 32.708 31.823 -0.077 0.000 0.984 518 V HN 0.781 nan 8.190 nan 0.000 0.451 519 L N 5.908 127.159 121.223 0.047 0.000 3.781 519 L HA -0.291 4.054 4.340 0.008 0.000 0.426 519 L C 1.084 178.070 176.870 0.193 0.000 1.197 519 L CA 0.714 55.620 54.840 0.109 0.000 0.907 519 L CB -1.361 40.731 42.059 0.055 0.000 1.812 519 L HN 1.126 nan 8.230 nan 0.000 0.956 520 H N -2.536 116.567 119.070 0.054 0.000 3.179 520 H HA -0.177 4.384 4.556 0.007 0.000 0.250 520 H C 1.106 176.419 175.328 -0.025 0.000 1.142 520 H CA 1.165 57.225 56.048 0.021 0.000 1.165 520 H CB -1.074 28.686 29.762 -0.003 0.000 1.253 520 H HN 0.508 nan 8.280 nan 0.000 0.325 521 S N -0.423 115.328 115.700 0.084 0.000 2.537 521 S HA -0.053 4.422 4.470 0.008 0.000 0.286 521 S C 1.591 176.237 174.600 0.077 0.000 1.299 521 S CA 0.235 58.470 58.200 0.058 0.000 1.067 521 S CB 0.611 63.819 63.200 0.013 0.000 0.864 521 S HN 0.569 nan 8.310 nan 0.000 0.494 522 H N 3.890 122.942 119.070 -0.030 0.000 2.307 522 H HA 0.100 4.660 4.556 0.007 0.000 0.303 522 H C 0.987 176.382 175.328 0.111 0.000 1.073 522 H CA 0.997 57.033 56.048 -0.021 0.000 1.338 522 H CB -0.238 29.512 29.762 -0.020 0.000 1.389 522 H HN 0.728 nan 8.280 nan 0.000 0.503 523 A N 0.564 123.378 122.820 -0.010 0.000 2.371 523 A HA 0.127 4.452 4.320 0.008 0.000 0.257 523 A C -1.000 176.670 177.584 0.143 0.000 1.089 523 A CA -0.288 51.762 52.037 0.022 0.000 0.794 523 A CB -0.262 18.807 19.000 0.116 0.000 1.029 523 A HN 0.538 nan 8.150 nan 0.000 0.488 524 Y N 3.189 123.562 120.300 0.122 0.000 2.465 524 Y HA 0.339 4.893 4.550 0.007 0.000 0.331 524 Y C -1.851 174.179 175.900 0.216 0.000 1.102 524 Y CA -1.284 56.922 58.100 0.178 0.000 1.358 524 Y CB 0.353 38.909 38.460 0.160 0.000 1.213 524 Y HN 0.508 nan 8.280 nan 0.000 0.525 525 P HA 0.073 nan 4.420 nan 0.000 0.270 525 P C -0.809 176.541 177.300 0.083 0.000 1.223 525 P CA 0.170 63.193 63.100 -0.129 0.000 0.785 525 P CB 0.569 32.017 31.700 -0.420 0.000 0.923 526 I N 2.043 122.557 120.570 -0.094 0.000 2.301 526 I HA 0.162 4.337 4.170 0.008 0.000 0.292 526 I C 0.082 176.146 176.117 -0.089 0.000 1.046 526 I CA -0.225 61.060 61.300 -0.025 0.000 1.282 526 I CB -0.250 37.614 38.000 -0.226 0.000 1.409 526 I HN 0.218 nan 8.210 nan 0.000 0.484 527 F N 4.968 124.928 119.950 0.018 0.000 2.605 527 F HA 0.147 4.678 4.527 0.007 0.000 0.352 527 F C 1.055 176.821 175.800 -0.057 0.000 1.236 527 F CA -0.382 57.608 58.000 -0.016 0.000 1.267 527 F CB 0.192 39.229 39.000 0.061 0.000 1.632 527 F HN 0.479 nan 8.300 nan 0.000 0.639 528 Q N 2.730 122.512 119.800 -0.031 0.000 2.837 528 Q HA 0.173 4.518 4.340 0.008 0.000 0.235 528 Q C -0.335 175.608 176.000 -0.095 0.000 1.348 528 Q CA 0.104 55.872 55.803 -0.059 0.000 0.990 528 Q CB 0.271 28.952 28.738 -0.095 0.000 1.570 528 Q HN 0.446 nan 8.270 nan 0.000 0.575 529 T N -0.207 114.290 114.554 -0.095 0.000 2.900 529 T HA 0.434 4.789 4.350 0.008 0.000 0.303 529 T C 0.650 175.227 174.700 -0.205 0.000 1.142 529 T CA 0.069 62.056 62.100 -0.188 0.000 1.007 529 T CB 1.222 69.889 68.868 -0.336 0.000 1.156 529 T HN 0.460 nan 8.240 nan 0.000 0.490 530 S N 2.098 117.666 115.700 -0.221 0.000 2.427 530 S HA 0.230 4.705 4.470 0.008 0.000 0.224 530 S C 1.034 175.448 174.600 -0.310 0.000 1.047 530 S CA 0.384 58.415 58.200 -0.282 0.000 0.953 530 S CB -0.112 62.986 63.200 -0.170 0.000 0.824 530 S HN 0.717 nan 8.310 nan 0.000 0.502 531 T N 0.114 114.543 114.554 -0.208 0.000 2.910 531 T HA 0.712 5.067 4.350 0.008 0.000 0.287 531 T C -1.939 172.533 174.700 -0.380 0.000 1.050 531 T CA -0.812 61.267 62.100 -0.034 0.000 1.011 531 T CB 0.986 69.940 68.868 0.143 0.000 1.195 531 T HN 0.181 nan 8.240 nan 0.000 0.540 532 F N 0.877 120.789 119.950 -0.064 0.000 2.577 532 F HA 0.587 5.119 4.527 0.008 0.000 0.318 532 F C 0.542 176.170 175.800 -0.287 0.000 1.065 532 F CA -0.829 57.109 58.000 -0.104 0.000 0.929 532 F CB 1.331 40.317 39.000 -0.024 0.000 1.237 532 F HN 0.801 nan 8.300 nan 0.000 0.468 533 C N 0.327 119.603 119.300 -0.040 0.000 2.364 533 C HA 0.788 5.252 4.460 0.008 0.000 0.356 533 C C -0.641 174.330 174.990 -0.032 0.000 1.201 533 C CA -1.037 57.896 59.018 -0.141 0.000 2.227 533 C CB 0.156 27.882 27.740 -0.023 0.000 2.387 533 C HN 0.507 nan 8.230 nan 0.000 0.546 534 F N 1.117 121.144 119.950 0.128 0.000 2.458 534 F HA 0.369 4.901 4.527 0.008 0.000 0.330 534 F C 1.301 177.152 175.800 0.084 0.000 1.082 534 F CA -0.778 57.288 58.000 0.110 0.000 0.995 534 F CB 0.813 39.881 39.000 0.114 0.000 1.170 534 F HN 0.608 nan 8.300 nan 0.000 0.478 535 D N 0.128 120.698 120.400 0.283 0.000 2.224 535 D HA -0.010 4.634 4.640 0.008 0.000 0.205 535 D C 0.435 176.815 176.300 0.134 0.000 0.965 535 D CA 1.130 55.229 54.000 0.164 0.000 0.852 535 D CB 0.254 41.126 40.800 0.121 0.000 0.947 535 D HN 0.437 nan 8.370 nan 0.000 0.494 536 S N -2.701 113.083 115.700 0.140 0.000 2.615 536 S HA 0.212 4.687 4.470 0.008 0.000 0.268 536 S C 0.700 175.338 174.600 0.064 0.000 1.146 536 S CA -0.640 57.612 58.200 0.087 0.000 0.818 536 S CB 1.375 64.603 63.200 0.048 0.000 1.111 536 S HN -0.143 nan 8.310 nan 0.000 0.465 537 T N 1.183 115.763 114.554 0.042 0.000 2.684 537 T HA -0.155 4.200 4.350 0.008 0.000 0.267 537 T C 1.765 176.433 174.700 -0.053 0.000 1.036 537 T CA 2.217 64.322 62.100 0.008 0.000 1.148 537 T CB -0.553 68.323 68.868 0.012 0.000 0.863 537 T HN 0.649 nan 8.240 nan 0.000 0.436 538 Q N 1.019 120.797 119.800 -0.036 0.000 2.096 538 Q HA -0.113 4.232 4.340 0.008 0.000 0.204 538 Q C 2.381 178.331 176.000 -0.084 0.000 0.982 538 Q CA 1.578 57.352 55.803 -0.048 0.000 0.850 538 Q CB -0.458 28.265 28.738 -0.023 0.000 0.901 538 Q HN 0.483 nan 8.270 nan 0.000 0.422 539 Q N -0.929 118.820 119.800 -0.085 0.000 2.050 539 Q HA -0.133 4.212 4.340 0.008 0.000 0.202 539 Q C 1.832 177.645 176.000 -0.312 0.000 0.980 539 Q CA 1.752 57.487 55.803 -0.114 0.000 0.840 539 Q CB -0.531 28.194 28.738 -0.022 0.000 0.898 539 Q HN 0.524 nan 8.270 nan 0.000 0.424 540 G N 0.565 109.000 108.800 -0.608 0.000 2.459 540 G HA2 -0.262 3.703 3.960 0.008 0.000 0.217 540 G HA3 -0.262 3.703 3.960 0.008 0.000 0.217 540 G C 1.550 176.179 174.900 -0.453 0.000 1.183 540 G CA 1.554 45.824 45.100 -1.383 0.000 0.776 540 G HN 0.524 nan 8.290 nan 0.000 0.552 541 A N 1.055 123.748 122.820 -0.211 0.000 1.892 541 A HA -0.138 4.186 4.320 0.008 0.000 0.218 541 A C 2.122 179.698 177.584 -0.014 0.000 1.188 541 A CA 2.353 54.360 52.037 -0.050 0.000 0.631 541 A CB -0.577 18.388 19.000 -0.058 0.000 0.822 541 A HN 0.315 nan 8.150 nan 0.000 0.447 542 D N -0.055 120.303 120.400 -0.070 0.000 2.097 542 D HA -0.114 4.531 4.640 0.008 0.000 0.195 542 D C 1.972 178.240 176.300 -0.053 0.000 0.989 542 D CA 1.038 55.008 54.000 -0.050 0.000 0.827 542 D CB -0.410 40.355 40.800 -0.057 0.000 0.966 542 D HN 0.449 nan 8.370 nan 0.000 0.456 543 L N -0.414 120.740 121.223 -0.115 0.000 2.042 543 L HA -0.173 4.172 4.340 0.008 0.000 0.210 543 L C 2.342 179.127 176.870 -0.141 0.000 1.076 543 L CA 0.910 55.660 54.840 -0.150 0.000 0.749 543 L CB -0.422 41.517 42.059 -0.199 0.000 0.893 543 L HN -0.002 nan 8.230 nan 0.000 0.432 544 F N -1.081 118.817 119.950 -0.086 0.000 2.333 544 F HA -0.185 4.347 4.527 0.009 0.000 0.300 544 F C 2.224 178.011 175.800 -0.022 0.000 1.083 544 F CA 0.794 58.774 58.000 -0.033 0.000 1.395 544 F CB -0.027 38.952 39.000 -0.035 0.000 1.056 544 F HN 0.101 nan 8.300 nan 0.000 0.529 545 M N -0.736 118.936 119.600 0.119 0.000 2.428 545 M HA 0.308 4.793 4.480 0.008 0.000 0.239 545 M C 1.621 177.936 176.300 0.026 0.000 1.121 545 M CA 0.600 55.941 55.300 0.067 0.000 1.019 545 M CB -0.939 31.685 32.600 0.040 0.000 1.485 545 M HN 0.216 nan 8.290 nan 0.000 0.484 546 G N 1.767 110.565 108.800 -0.004 0.000 2.147 546 G HA2 -0.257 3.708 3.960 0.008 0.000 0.244 546 G HA3 -0.257 3.708 3.960 0.008 0.000 0.244 546 G C 0.012 174.889 174.900 -0.037 0.000 1.005 546 G CA 0.068 45.150 45.100 -0.030 0.000 0.713 546 G HN 0.438 nan 8.290 nan 0.000 0.515 547 K N 0.263 120.641 120.400 -0.037 0.000 2.185 547 K HA 0.604 4.929 4.320 0.008 0.000 0.269 547 K C 0.849 177.418 176.600 -0.051 0.000 0.987 547 K CA 0.132 56.396 56.287 -0.037 0.000 0.865 547 K CB 1.625 34.108 32.500 -0.027 0.000 1.090 547 K HN 1.406 nan 8.250 nan 0.000 0.450 548 G N 1.970 110.741 108.800 -0.048 0.000 2.728 548 G HA2 -0.176 3.789 3.960 0.008 0.000 0.294 548 G HA3 -0.176 3.789 3.960 0.008 0.000 0.294 548 G C -1.154 173.702 174.900 -0.073 0.000 1.342 548 G CA -0.843 44.228 45.100 -0.050 0.000 0.866 548 G HN 0.496 nan 8.290 nan 0.000 0.534 549 E N 0.194 120.352 120.200 -0.071 0.000 2.212 549 E HA 0.730 5.085 4.350 0.008 0.000 0.268 549 E C 0.555 177.084 176.600 -0.119 0.000 0.902 549 E CA 0.384 56.721 56.400 -0.105 0.000 0.779 549 E CB 1.581 31.238 29.700 -0.072 0.000 1.172 549 E HN 2.066 nan 8.360 nan 0.000 0.409 550 G N 1.665 110.322 108.800 -0.239 0.000 2.356 550 G HA2 0.178 4.143 3.960 0.008 0.000 0.300 550 G HA3 0.178 4.143 3.960 0.008 0.000 0.300 550 G C -1.671 172.902 174.900 -0.545 0.000 1.331 550 G CA -0.961 44.001 45.100 -0.231 0.000 0.905 550 G HN 0.497 nan 8.290 nan 0.000 0.587 551 H N -1.598 117.289 119.070 -0.304 0.000 2.834 551 H HA 0.785 5.346 4.556 0.008 0.000 0.369 551 H C 0.913 176.059 175.328 -0.304 0.000 1.174 551 H CA -0.613 55.085 56.048 -0.583 0.000 1.165 551 H CB 2.219 31.086 29.762 -1.491 0.000 1.820 551 H HN 0.374 nan 8.280 nan 0.000 0.558 552 I N -0.750 119.761 120.570 -0.099 0.000 3.878 552 I HA 0.178 4.352 4.170 0.008 0.000 0.273 552 I C -1.002 175.351 176.117 0.392 0.000 1.165 552 I CA 0.006 61.392 61.300 0.143 0.000 1.360 552 I CB 0.973 38.913 38.000 -0.101 0.000 1.539 552 I HN 0.365 nan 8.210 nan 0.000 0.447 553 Y N -0.198 120.217 120.300 0.192 0.000 2.474 553 Y HA 0.245 4.800 4.550 0.009 0.000 0.326 553 Y C 0.643 176.669 175.900 0.211 0.000 1.160 553 Y CA -0.854 57.394 58.100 0.246 0.000 1.056 553 Y CB 1.601 40.139 38.460 0.130 0.000 1.330 553 Y HN -0.144 nan 8.280 nan 0.000 0.447 554 S N 3.419 118.977 115.700 -0.236 0.000 2.400 554 S HA -0.186 4.288 4.470 0.008 0.000 0.232 554 S C 1.903 176.446 174.600 -0.095 0.000 1.025 554 S CA 1.739 59.883 58.200 -0.093 0.000 0.993 554 S CB -0.199 62.932 63.200 -0.116 0.000 0.808 554 S HN 0.744 nan 8.310 nan 0.000 0.478 555 R N 0.929 121.347 120.500 -0.137 0.000 2.105 555 R HA -0.048 4.297 4.340 0.008 0.000 0.239 555 R C 1.944 178.277 176.300 0.055 0.000 1.135 555 R CA 1.219 57.339 56.100 0.034 0.000 0.967 555 R CB -0.291 30.114 30.300 0.175 0.000 0.861 555 R HN 0.378 nan 8.270 nan 0.000 0.442 556 L N -1.168 120.119 121.223 0.108 0.000 2.179 556 L HA 0.177 4.522 4.340 0.008 0.000 0.208 556 L C 0.882 177.748 176.870 -0.007 0.000 1.096 556 L CA 0.606 55.470 54.840 0.039 0.000 0.779 556 L CB 0.039 42.118 42.059 0.033 0.000 0.922 556 L HN 0.395 nan 8.230 nan 0.000 0.443 557 G N -0.095 108.709 108.800 0.007 0.000 2.476 557 G HA2 0.106 4.071 3.960 0.008 0.000 0.309 557 G HA3 0.106 4.071 3.960 0.008 0.000 0.309 557 G C -1.980 172.940 174.900 0.035 0.000 1.575 557 G CA -0.596 44.508 45.100 0.007 0.000 0.913 557 G HN -0.058 nan 8.290 nan 0.000 0.623 558 N N 2.816 121.515 118.700 -0.001 0.000 2.346 558 N HA 0.476 5.221 4.740 0.008 0.000 0.289 558 N C -2.050 173.371 175.510 -0.149 0.000 1.027 558 N CA -1.906 51.119 53.050 -0.041 0.000 0.864 558 N CB 3.503 42.014 38.487 0.041 0.000 1.370 558 N HN 0.044 nan 8.380 nan 0.000 0.481 559 P HA -0.046 nan 4.420 nan 0.000 0.216 559 P C 1.006 178.243 177.300 -0.106 0.000 1.150 559 P CA 1.504 64.368 63.100 -0.394 0.000 0.837 559 P CB 0.312 31.468 31.700 -0.908 0.000 0.786 560 T N -0.916 113.709 114.554 0.118 0.000 2.821 560 T HA -0.072 4.283 4.350 0.008 0.000 0.267 560 T C 1.842 176.584 174.700 0.070 0.000 1.046 560 T CA 1.093 63.320 62.100 0.211 0.000 1.139 560 T CB -0.984 68.109 68.868 0.375 0.000 0.871 560 T HN -0.106 nan 8.240 nan 0.000 0.454 561 V N 1.705 121.657 119.914 0.063 0.000 2.343 561 V HA -0.181 3.944 4.120 0.008 0.000 0.247 561 V C 2.448 178.569 176.094 0.046 0.000 1.051 561 V CA 1.691 64.032 62.300 0.069 0.000 1.036 561 V CB -0.655 31.188 31.823 0.035 0.000 0.654 561 V HN 0.535 nan 8.190 nan 0.000 0.451 562 E N -0.344 119.838 120.200 -0.031 0.000 2.153 562 E HA -0.268 4.087 4.350 0.008 0.000 0.194 562 E C 2.313 178.840 176.600 -0.121 0.000 0.988 562 E CA 1.142 57.502 56.400 -0.067 0.000 0.811 562 E CB -0.175 29.489 29.700 -0.060 0.000 0.746 562 E HN 0.587 nan 8.360 nan 0.000 0.466 563 Q N 0.187 119.863 119.800 -0.205 0.000 2.084 563 Q HA -0.201 4.144 4.340 0.008 0.000 0.202 563 Q C 2.009 177.934 176.000 -0.125 0.000 0.978 563 Q CA 1.294 56.925 55.803 -0.287 0.000 0.844 563 Q CB -0.136 28.224 28.738 -0.629 0.000 0.898 563 Q HN 0.347 nan 8.270 nan 0.000 0.426 564 F N 1.460 121.318 119.950 -0.153 0.000 2.102 564 F HA -0.178 4.353 4.527 0.007 0.000 0.298 564 F C 1.948 177.699 175.800 -0.080 0.000 1.105 564 F CA 1.718 59.658 58.000 -0.100 0.000 1.239 564 F CB 0.034 38.994 39.000 -0.067 0.000 0.991 564 F HN 0.119 nan 8.300 nan 0.000 0.474 565 E N 0.254 120.324 120.200 -0.216 0.000 2.070 565 E HA -0.283 4.072 4.350 0.008 0.000 0.197 565 E C 2.031 178.471 176.600 -0.267 0.000 1.004 565 E CA 1.947 58.183 56.400 -0.274 0.000 0.805 565 E CB -0.310 29.323 29.700 -0.113 0.000 0.744 565 E HN 0.603 nan 8.360 nan 0.000 0.451 566 E N 0.329 120.410 120.200 -0.199 0.000 2.085 566 E HA -0.208 4.147 4.350 0.008 0.000 0.194 566 E C 2.106 178.596 176.600 -0.184 0.000 0.994 566 E CA 1.148 57.450 56.400 -0.163 0.000 0.801 566 E CB -0.097 29.522 29.700 -0.135 0.000 0.743 566 E HN 0.270 nan 8.360 nan 0.000 0.453 567 M N 0.191 119.652 119.600 -0.232 0.000 2.065 567 M HA -0.205 4.280 4.480 0.008 0.000 0.259 567 M C 2.409 178.555 176.300 -0.256 0.000 1.069 567 M CA 1.367 56.535 55.300 -0.222 0.000 1.110 567 M CB -0.262 32.210 32.600 -0.214 0.000 1.328 567 M HN 0.032 nan 8.290 nan 0.000 0.405 568 V N -0.619 119.051 119.914 -0.407 0.000 2.343 568 V HA -0.315 3.810 4.120 0.008 0.000 0.247 568 V C 2.457 178.440 176.094 -0.185 0.000 1.051 568 V CA 1.814 63.914 62.300 -0.332 0.000 1.036 568 V CB -0.788 30.761 31.823 -0.455 0.000 0.654 568 V HN 0.700 nan 8.190 nan 0.000 0.451 569 C N 1.110 120.309 119.300 -0.168 0.000 2.398 569 C HA -0.200 4.265 4.460 0.008 0.000 0.276 569 C C 3.410 178.354 174.990 -0.077 0.000 1.222 569 C CA 1.790 60.751 59.018 -0.096 0.000 1.746 569 C CB -1.109 26.579 27.740 -0.087 0.000 2.039 569 C HN 0.794 nan 8.230 nan 0.000 0.470 570 S N 0.256 115.901 115.700 -0.091 0.000 2.370 570 S HA -0.223 4.251 4.470 0.008 0.000 0.226 570 S C 1.871 176.435 174.600 -0.059 0.000 1.033 570 S CA 1.959 60.118 58.200 -0.067 0.000 1.011 570 S CB -0.868 62.292 63.200 -0.066 0.000 0.852 570 S HN 0.766 nan 8.310 nan 0.000 0.457 571 I N 1.128 121.653 120.570 -0.076 0.000 2.500 571 I HA -0.038 4.137 4.170 0.008 0.000 0.252 571 I C 2.177 178.268 176.117 -0.043 0.000 1.142 571 I CA 1.112 62.373 61.300 -0.066 0.000 1.451 571 I CB -0.099 37.846 38.000 -0.091 0.000 1.093 571 I HN 0.212 nan 8.210 nan 0.000 0.430 572 E N 1.078 121.257 120.200 -0.035 0.000 2.274 572 E HA -0.044 4.310 4.350 0.008 0.000 0.194 572 E C 1.428 178.025 176.600 -0.005 0.000 0.996 572 E CA 0.889 57.288 56.400 -0.002 0.000 0.840 572 E CB -0.220 29.491 29.700 0.019 0.000 0.772 572 E HN 0.637 nan 8.360 nan 0.000 0.491 573 G N 1.573 110.363 108.800 -0.017 0.000 2.246 573 G HA2 -0.246 3.719 3.960 0.008 0.000 0.273 573 G HA3 -0.246 3.719 3.960 0.008 0.000 0.273 573 G C 0.308 175.202 174.900 -0.010 0.000 1.055 573 G CA 0.398 45.489 45.100 -0.015 0.000 0.851 573 G HN 0.512 nan 8.290 nan 0.000 0.500 574 A N -0.822 121.992 122.820 -0.010 0.000 2.242 574 A HA 0.965 5.289 4.320 0.008 0.000 0.304 574 A C 1.569 179.151 177.584 -0.004 0.000 1.100 574 A CA 0.501 52.537 52.037 -0.001 0.000 0.860 574 A CB 0.769 19.773 19.000 0.007 0.000 1.168 574 A HN 1.644 nan 8.150 nan 0.000 0.503 575 A N -0.795 122.028 122.820 0.006 0.000 2.016 575 A HA 0.493 4.818 4.320 0.008 0.000 0.217 575 A C 1.097 178.683 177.584 0.003 0.000 1.162 575 A CA 1.543 53.583 52.037 0.006 0.000 0.662 575 A CB -0.446 18.564 19.000 0.016 0.000 0.812 575 A HN 2.160 nan 8.150 nan 0.000 0.450 576 G N -2.556 106.251 108.800 0.010 0.000 2.523 576 G HA2 0.493 4.458 3.960 0.008 0.000 0.291 576 G HA3 0.493 4.458 3.960 0.008 0.000 0.291 576 G C -1.266 173.642 174.900 0.013 0.000 1.450 576 G CA 0.073 45.174 45.100 0.001 0.000 0.790 576 G HN 0.283 nan 8.290 nan 0.000 0.496 577 S N -1.293 114.402 115.700 -0.008 0.000 2.570 577 S HA 0.889 5.364 4.470 0.008 0.000 0.286 577 S C -0.334 174.263 174.600 -0.006 0.000 1.099 577 S CA -0.091 58.112 58.200 0.004 0.000 0.913 577 S CB 1.876 65.040 63.200 -0.060 0.000 1.085 577 S HN 1.703 nan 8.310 nan 0.000 0.480 578 A N 1.219 124.058 122.820 0.031 0.000 2.343 578 A HA 0.864 5.189 4.320 0.008 0.000 0.308 578 A C -0.377 177.092 177.584 -0.192 0.000 1.092 578 A CA -0.669 51.298 52.037 -0.116 0.000 0.751 578 A CB 1.008 19.946 19.000 -0.104 0.000 1.203 578 A HN 1.030 nan 8.150 nan 0.000 0.452 579 A N 1.559 124.218 122.820 -0.269 0.000 2.295 579 A HA 0.933 5.258 4.320 0.008 0.000 0.318 579 A C -0.820 176.486 177.584 -0.464 0.000 1.134 579 A CA -0.253 51.735 52.037 -0.083 0.000 0.827 579 A CB 0.341 19.450 19.000 0.183 0.000 1.136 579 A HN 0.784 nan 8.150 nan 0.000 0.493 580 F N -0.820 119.208 119.950 0.130 0.000 2.650 580 F HA 0.536 5.067 4.527 0.008 0.000 0.320 580 F C 1.490 177.327 175.800 0.061 0.000 1.091 580 F CA -0.048 58.007 58.000 0.091 0.000 0.962 580 F CB 1.799 40.859 39.000 0.099 0.000 1.363 580 F HN 0.615 nan 8.300 nan 0.000 0.482 581 G N -0.322 108.634 108.800 0.260 0.000 2.559 581 G HA2 0.285 4.250 3.960 0.008 0.000 0.216 581 G HA3 0.285 4.250 3.960 0.008 0.000 0.216 581 G C -0.161 174.812 174.900 0.122 0.000 1.126 581 G CA 0.930 46.114 45.100 0.140 0.000 0.778 581 G HN 0.681 nan 8.290 nan 0.000 0.543 582 S N -3.718 112.078 115.700 0.160 0.000 2.611 582 S HA 0.486 4.961 4.470 0.008 0.000 0.270 582 S C 0.985 175.636 174.600 0.085 0.000 1.131 582 S CA 0.207 58.463 58.200 0.093 0.000 0.826 582 S CB 0.926 64.160 63.200 0.056 0.000 1.095 582 S HN 0.440 nan 8.310 nan 0.000 0.461 583 G N 0.789 109.610 108.800 0.035 0.000 2.442 583 G HA2 -0.129 3.835 3.960 0.008 0.000 0.219 583 G HA3 -0.129 3.835 3.960 0.008 0.000 0.219 583 G C 1.168 176.042 174.900 -0.043 0.000 1.141 583 G CA 1.232 46.332 45.100 0.000 0.000 0.763 583 G HN 0.559 nan 8.290 nan 0.000 0.554 584 M N 1.209 120.790 119.600 -0.032 0.000 2.159 584 M HA 0.002 4.487 4.480 0.008 0.000 0.263 584 M C 2.786 179.042 176.300 -0.073 0.000 1.063 584 M CA 1.124 56.407 55.300 -0.028 0.000 1.110 584 M CB -1.738 30.873 32.600 0.020 0.000 1.374 584 M HN 0.262 nan 8.290 nan 0.000 0.411 585 G N -0.119 108.638 108.800 -0.071 0.000 2.440 585 G HA2 -0.092 3.873 3.960 0.008 0.000 0.218 585 G HA3 -0.092 3.873 3.960 0.008 0.000 0.218 585 G C 1.674 176.179 174.900 -0.658 0.000 1.154 585 G CA 1.279 46.286 45.100 -0.155 0.000 0.767 585 G HN 0.552 nan 8.290 nan 0.000 0.552 586 A N 0.477 122.883 122.820 -0.690 0.000 1.930 586 A HA 0.115 4.440 4.320 0.008 0.000 0.217 586 A C 2.402 179.741 177.584 -0.409 0.000 1.175 586 A CA 1.183 52.668 52.037 -0.920 0.000 0.627 586 A CB -0.289 18.578 19.000 -0.221 0.000 0.815 586 A HN 0.379 nan 8.150 nan 0.000 0.443 587 I N -0.735 119.727 120.570 -0.181 0.000 2.163 587 I HA -0.201 3.974 4.170 0.008 0.000 0.240 587 I C 2.757 178.852 176.117 -0.037 0.000 1.081 587 I CA 1.345 62.635 61.300 -0.016 0.000 1.353 587 I CB -0.331 37.672 38.000 0.005 0.000 1.054 587 I HN 0.218 nan 8.210 nan 0.000 0.407 588 S N 0.359 116.010 115.700 -0.081 0.000 2.365 588 S HA -0.200 4.275 4.470 0.008 0.000 0.225 588 S C 2.142 176.620 174.600 -0.205 0.000 1.039 588 S CA 1.986 60.156 58.200 -0.049 0.000 1.033 588 S CB -0.217 62.992 63.200 0.016 0.000 0.887 588 S HN 0.389 nan 8.310 nan 0.000 0.447 589 S N 0.939 116.474 115.700 -0.276 0.000 2.453 589 S HA 0.053 4.528 4.470 0.008 0.000 0.231 589 S C 1.821 176.239 174.600 -0.302 0.000 1.005 589 S CA 0.533 58.496 58.200 -0.394 0.000 0.949 589 S CB -0.069 63.061 63.200 -0.117 0.000 0.774 589 S HN 0.422 nan 8.310 nan 0.000 0.510 590 S N 0.835 116.468 115.700 -0.111 0.000 2.558 590 S HA 0.023 4.498 4.470 0.008 0.000 0.217 590 S C 1.924 176.660 174.600 0.228 0.000 0.975 590 S CA 0.870 59.148 58.200 0.130 0.000 0.912 590 S CB 0.061 63.362 63.200 0.168 0.000 0.776 590 S HN 0.824 nan 8.310 nan 0.000 0.526 591 T N -0.323 114.272 114.554 0.068 0.000 3.114 591 T HA 0.290 4.645 4.350 0.008 0.000 0.240 591 T C 1.580 176.277 174.700 -0.005 0.000 0.983 591 T CA -0.137 62.027 62.100 0.107 0.000 1.151 591 T CB -0.615 68.309 68.868 0.094 0.000 0.974 591 T HN 0.193 nan 8.240 nan 0.000 0.442 592 L N 1.518 122.634 121.223 -0.178 0.000 2.465 592 L HA 0.280 4.625 4.340 0.008 0.000 0.224 592 L C 3.025 179.632 176.870 -0.438 0.000 1.145 592 L CA 0.666 55.374 54.840 -0.220 0.000 0.834 592 L CB -0.521 41.467 42.059 -0.119 0.000 0.944 592 L HN 0.429 nan 8.230 nan 0.000 0.451 593 A N -0.419 121.939 122.820 -0.769 0.000 2.067 593 A HA -0.106 4.219 4.320 0.008 0.000 0.219 593 A C 1.776 178.940 177.584 -0.700 0.000 1.158 593 A CA 1.423 53.014 52.037 -0.743 0.000 0.661 593 A CB -0.342 18.114 19.000 -0.906 0.000 0.801 593 A HN 0.411 nan 8.150 nan 0.000 0.452 594 F N -1.337 118.573 119.950 -0.067 0.000 2.577 594 F HA 0.353 4.884 4.527 0.008 0.000 0.276 594 F C 0.581 176.370 175.800 -0.019 0.000 1.032 594 F CA -0.440 57.546 58.000 -0.023 0.000 1.297 594 F CB 0.039 39.027 39.000 -0.020 0.000 1.061 594 F HN -0.123 nan 8.300 nan 0.000 0.680 595 L N 2.409 123.713 121.223 0.135 0.000 2.397 595 L HA 0.301 4.645 4.340 0.008 0.000 0.271 595 L C -0.156 176.751 176.870 0.062 0.000 1.148 595 L CA -0.143 54.743 54.840 0.076 0.000 0.825 595 L CB 0.832 42.911 42.059 0.033 0.000 1.117 595 L HN 0.228 nan 8.230 nan 0.000 0.456 596 Q N 2.112 121.948 119.800 0.061 0.000 2.615 596 Q HA 0.381 4.726 4.340 0.008 0.000 0.298 596 Q C -1.040 175.000 176.000 0.066 0.000 1.023 596 Q CA -1.212 54.628 55.803 0.062 0.000 0.768 596 Q CB 1.810 30.577 28.738 0.049 0.000 1.500 596 Q HN 0.378 nan 8.270 nan 0.000 0.441 597 K N -0.339 120.104 120.400 0.073 0.000 2.530 597 K HA 0.081 4.406 4.320 0.008 0.000 0.280 597 K C 0.684 177.313 176.600 0.048 0.000 1.004 597 K CA 1.838 58.167 56.287 0.071 0.000 1.071 597 K CB -0.537 32.005 32.500 0.070 0.000 0.876 597 K HN 0.918 nan 8.250 nan 0.000 0.487 598 G N 2.996 111.820 108.800 0.041 0.000 2.241 598 G HA2 -0.219 3.746 3.960 0.008 0.000 0.244 598 G HA3 -0.219 3.746 3.960 0.008 0.000 0.244 598 G C -0.277 174.640 174.900 0.028 0.000 0.998 598 G CA 0.277 45.394 45.100 0.028 0.000 0.621 598 G HN 0.735 nan 8.290 nan 0.000 0.519 599 D N 0.093 120.512 120.400 0.033 0.000 2.358 599 D HA 0.567 5.212 4.640 0.008 0.000 0.244 599 D C 0.225 176.552 176.300 0.045 0.000 1.163 599 D CA 0.232 54.249 54.000 0.028 0.000 0.945 599 D CB 0.937 41.746 40.800 0.016 0.000 1.152 599 D HN 0.441 nan 8.370 nan 0.000 0.451 600 H N -0.363 118.640 119.070 -0.112 0.000 2.600 600 H HA 0.522 5.083 4.556 0.008 0.000 0.357 600 H C -1.710 173.492 175.328 -0.211 0.000 1.106 600 H CA -0.937 55.016 56.048 -0.158 0.000 1.193 600 H CB 0.946 30.598 29.762 -0.183 0.000 1.594 600 H HN 0.150 nan 8.280 nan 0.000 0.526 601 L N 5.944 126.778 121.223 -0.649 0.000 2.341 601 L HA 0.532 4.877 4.340 0.008 0.000 0.278 601 L C -1.422 174.981 176.870 -0.779 0.000 1.005 601 L CA -0.415 54.051 54.840 -0.623 0.000 0.818 601 L CB 0.971 42.733 42.059 -0.495 0.000 1.259 601 L HN 0.722 nan 8.230 nan 0.000 0.418 602 I N 5.236 125.448 120.570 -0.595 0.000 2.321 602 I HA 0.681 4.856 4.170 0.008 0.000 0.291 602 I C 0.041 176.060 176.117 -0.163 0.000 0.998 602 I CA -0.262 60.825 61.300 -0.354 0.000 1.227 602 I CB 1.468 39.310 38.000 -0.264 0.000 1.368 602 I HN 0.835 nan 8.210 nan 0.000 0.466 603 A N 4.656 127.433 122.820 -0.072 0.000 2.413 603 A HA 0.812 5.137 4.320 0.008 0.000 0.307 603 A C 0.123 177.791 177.584 0.140 0.000 1.087 603 A CA -0.627 51.472 52.037 0.103 0.000 0.750 603 A CB 1.191 20.293 19.000 0.170 0.000 1.296 603 A HN 0.751 nan 8.150 nan 0.000 0.423 604 G N 0.165 109.083 108.800 0.197 0.000 2.474 604 G HA2 0.298 4.262 3.960 0.008 0.000 0.233 604 G HA3 0.298 4.262 3.960 0.008 0.000 0.233 604 G C 0.281 175.263 174.900 0.137 0.000 1.278 604 G CA 0.568 45.756 45.100 0.146 0.000 0.861 604 G HN 0.856 nan 8.290 nan 0.000 0.567 605 D N -1.036 119.420 120.400 0.094 0.000 2.348 605 D HA 0.006 4.650 4.640 0.008 0.000 0.211 605 D C 0.817 177.157 176.300 0.068 0.000 0.998 605 D CA 0.389 54.434 54.000 0.076 0.000 0.873 605 D CB 0.089 40.922 40.800 0.054 0.000 0.925 605 D HN 0.177 nan 8.370 nan 0.000 0.524 606 T N 0.983 115.578 114.554 0.068 0.000 2.893 606 T HA 0.578 4.933 4.350 0.008 0.000 0.324 606 T C -0.210 174.532 174.700 0.068 0.000 1.082 606 T CA -0.626 61.503 62.100 0.047 0.000 0.983 606 T CB 0.911 69.790 68.868 0.019 0.000 1.005 606 T HN 0.029 nan 8.240 nan 0.000 0.475 607 L N 1.712 122.994 121.223 0.098 0.000 2.376 607 L HA 0.558 4.903 4.340 0.008 0.000 0.258 607 L C -0.462 176.510 176.870 0.170 0.000 1.013 607 L CA -1.697 53.217 54.840 0.123 0.000 0.822 607 L CB 1.516 43.638 42.059 0.106 0.000 1.388 607 L HN 0.498 nan 8.230 nan 0.000 0.413 608 Y N 0.766 121.088 120.300 0.038 0.000 2.903 608 Y HA -0.052 4.503 4.550 0.008 0.000 0.338 608 Y C 1.296 177.115 175.900 -0.135 0.000 1.265 608 Y CA 1.053 59.151 58.100 -0.004 0.000 1.532 608 Y CB 1.084 39.527 38.460 -0.029 0.000 1.293 608 Y HN 0.706 nan 8.280 nan 0.000 0.609 609 G N 3.029 111.082 108.800 -1.245 0.000 2.491 609 G HA2 -0.312 3.653 3.960 0.008 0.000 0.218 609 G HA3 -0.312 3.653 3.960 0.008 0.000 0.218 609 G C 1.463 175.977 174.900 -0.644 0.000 1.180 609 G CA 1.181 45.688 45.100 -0.989 0.000 0.774 609 G HN 0.812 nan 8.290 nan 0.000 0.562 610 C N 0.574 119.443 119.300 -0.719 0.000 2.446 610 C HA 0.066 4.531 4.460 0.008 0.000 0.279 610 C C 3.173 178.089 174.990 -0.124 0.000 1.366 610 C CA 1.199 60.102 59.018 -0.192 0.000 1.763 610 C CB -1.012 26.765 27.740 0.061 0.000 1.929 610 C HN 0.455 nan 8.230 nan 0.000 0.509 611 T N 1.322 115.807 114.554 -0.116 0.000 2.746 611 T HA -0.147 4.208 4.350 0.008 0.000 0.267 611 T C 1.891 176.262 174.700 -0.550 0.000 1.039 611 T CA 1.597 63.445 62.100 -0.419 0.000 1.142 611 T CB -0.313 68.337 68.868 -0.363 0.000 0.866 611 T HN 0.390 nan 8.240 nan 0.000 0.444 612 V N 1.275 121.011 119.914 -0.298 0.000 2.343 612 V HA -0.183 3.941 4.120 0.008 0.000 0.247 612 V C 2.728 178.756 176.094 -0.109 0.000 1.051 612 V CA 1.979 64.178 62.300 -0.168 0.000 1.036 612 V CB -0.892 30.866 31.823 -0.108 0.000 0.654 612 V HN 0.506 nan 8.190 nan 0.000 0.451 613 S N -0.203 115.428 115.700 -0.115 0.000 2.359 613 S HA -0.222 4.252 4.470 0.008 0.000 0.224 613 S C 1.980 176.627 174.600 0.078 0.000 1.035 613 S CA 2.129 60.306 58.200 -0.039 0.000 1.018 613 S CB -0.404 62.778 63.200 -0.030 0.000 0.876 613 S HN 0.438 nan 8.310 nan 0.000 0.448 614 L N 0.797 122.063 121.223 0.072 0.000 2.012 614 L HA 0.003 4.348 4.340 0.008 0.000 0.210 614 L C 2.049 179.101 176.870 0.303 0.000 1.073 614 L CA 2.051 57.028 54.840 0.228 0.000 0.748 614 L CB -0.806 41.269 42.059 0.026 0.000 0.891 614 L HN 0.510 nan 8.230 nan 0.000 0.431 615 F N -1.757 118.202 119.950 0.014 0.000 2.367 615 F HA -0.128 4.404 4.527 0.008 0.000 0.298 615 F C 2.116 177.892 175.800 -0.041 0.000 1.094 615 F CA 0.770 58.748 58.000 -0.036 0.000 1.409 615 F CB -0.220 38.725 39.000 -0.091 0.000 1.064 615 F HN 0.093 nan 8.300 nan 0.000 0.528 616 T N -2.397 112.242 114.554 0.141 0.000 3.031 616 T HA -0.099 4.256 4.350 0.008 0.000 0.254 616 T C 1.327 176.005 174.700 -0.037 0.000 1.060 616 T CA 0.932 63.055 62.100 0.039 0.000 1.135 616 T CB -0.082 68.798 68.868 0.019 0.000 0.896 616 T HN 0.293 nan 8.240 nan 0.000 0.472 617 H N -1.360 117.593 119.070 -0.195 0.000 2.393 617 H HA 0.185 4.746 4.556 0.008 0.000 0.307 617 H C 1.605 176.612 175.328 -0.535 0.000 1.038 617 H CA 0.768 56.548 56.048 -0.447 0.000 1.351 617 H CB 0.085 29.429 29.762 -0.696 0.000 1.464 617 H HN 0.315 nan 8.280 nan 0.000 0.575 618 W N -0.194 121.035 121.300 -0.118 0.000 2.480 618 W HA 0.056 4.721 4.660 0.008 0.000 0.299 618 W C 1.863 178.079 176.519 -0.504 0.000 1.187 618 W CA -0.109 57.027 57.345 -0.348 0.000 1.347 618 W CB -0.305 29.111 29.460 -0.072 0.000 1.121 618 W HN 0.124 nan 8.180 nan 0.000 0.533 619 L N 0.575 121.836 121.223 0.062 0.000 2.043 619 L HA -0.172 4.173 4.340 0.008 0.000 0.212 619 L C -0.634 176.202 176.870 -0.055 0.000 1.075 619 L CA 2.159 57.043 54.840 0.074 0.000 0.752 619 L CB -2.177 39.939 42.059 0.095 0.000 0.891 619 L HN -0.161 nan 8.230 nan 0.000 0.432 620 P HA -0.094 nan 4.420 nan 0.000 0.223 620 P C 1.395 178.591 177.300 -0.174 0.000 1.151 620 P CA 1.103 64.130 63.100 -0.121 0.000 0.787 620 P CB 0.004 31.625 31.700 -0.132 0.000 0.788 621 R N -1.206 119.086 120.500 -0.347 0.000 2.189 621 R HA 0.001 4.346 4.340 0.008 0.000 0.223 621 R C 1.354 177.562 176.300 -0.152 0.000 1.092 621 R CA 0.984 56.878 56.100 -0.344 0.000 0.989 621 R CB -0.626 29.359 30.300 -0.525 0.000 0.876 621 R HN 0.299 nan 8.270 nan 0.000 0.457 622 F N -0.215 119.772 119.950 0.061 0.000 2.664 622 F HA 0.247 4.779 4.527 0.008 0.000 0.301 622 F C 1.333 177.156 175.800 0.037 0.000 1.126 622 F CA -0.138 57.900 58.000 0.064 0.000 1.373 622 F CB 0.715 39.769 39.000 0.090 0.000 1.042 622 F HN 0.140 nan 8.300 nan 0.000 0.535 623 G N 1.694 110.576 108.800 0.137 0.000 2.147 623 G HA2 -0.320 3.645 3.960 0.008 0.000 0.244 623 G HA3 -0.320 3.645 3.960 0.008 0.000 0.244 623 G C -0.021 174.921 174.900 0.068 0.000 1.005 623 G CA -0.263 44.886 45.100 0.081 0.000 0.713 623 G HN 0.383 nan 8.290 nan 0.000 0.515 624 I N 0.916 121.528 120.570 0.071 0.000 2.331 624 I HA 0.320 4.495 4.170 0.008 0.000 0.292 624 I C 0.472 176.596 176.117 0.011 0.000 0.998 624 I CA -0.631 60.695 61.300 0.043 0.000 1.267 624 I CB 1.142 39.173 38.000 0.052 0.000 1.386 624 I HN 0.119 nan 8.210 nan 0.000 0.476 625 E N 5.441 125.658 120.200 0.028 0.000 2.289 625 E HA 0.434 4.789 4.350 0.008 0.000 0.278 625 E C -1.089 175.531 176.600 0.034 0.000 1.032 625 E CA -0.457 55.981 56.400 0.063 0.000 0.854 625 E CB 1.780 31.555 29.700 0.126 0.000 1.046 625 E HN 0.261 nan 8.360 nan 0.000 0.409 626 V N 3.480 123.393 119.914 -0.002 0.000 2.577 626 V HA 0.259 4.384 4.120 0.008 0.000 0.303 626 V C -0.734 175.343 176.094 -0.028 0.000 1.042 626 V CA -0.908 61.330 62.300 -0.103 0.000 0.872 626 V CB 2.028 33.781 31.823 -0.117 0.000 0.998 626 V HN 0.663 nan 8.190 nan 0.000 0.423 627 D N 4.361 124.721 120.400 -0.065 0.000 2.492 627 D HA 0.481 5.126 4.640 0.008 0.000 0.248 627 D C -0.727 175.565 176.300 -0.013 0.000 1.101 627 D CA -0.252 53.756 54.000 0.014 0.000 0.840 627 D CB 2.619 43.485 40.800 0.110 0.000 1.209 627 D HN 0.330 nan 8.370 nan 0.000 0.524 628 L N 4.131 125.369 121.223 0.024 0.000 2.264 628 L HA 0.536 4.881 4.340 0.008 0.000 0.289 628 L C 0.317 177.216 176.870 0.047 0.000 1.044 628 L CA -0.639 54.230 54.840 0.048 0.000 0.807 628 L CB 0.578 42.678 42.059 0.067 0.000 1.192 628 L HN 0.335 nan 8.230 nan 0.000 0.425 629 I N -0.976 119.625 120.570 0.052 0.000 3.095 629 I HA 0.464 4.639 4.170 0.008 0.000 0.310 629 I C -0.670 175.481 176.117 0.056 0.000 1.196 629 I CA -0.981 60.350 61.300 0.052 0.000 0.985 629 I CB 2.232 40.265 38.000 0.055 0.000 1.250 629 I HN 0.279 nan 8.210 nan 0.000 0.446 630 D N 2.551 122.981 120.400 0.050 0.000 2.367 630 D HA 0.122 4.767 4.640 0.008 0.000 0.255 630 D C 1.166 177.497 176.300 0.052 0.000 1.300 630 D CA 0.243 54.270 54.000 0.046 0.000 0.959 630 D CB 0.676 41.497 40.800 0.034 0.000 1.064 630 D HN 0.729 nan 8.370 nan 0.000 0.509 631 T N -0.552 114.037 114.554 0.059 0.000 3.160 631 T HA -0.100 4.255 4.350 0.008 0.000 0.257 631 T C 1.685 176.416 174.700 0.053 0.000 1.147 631 T CA 0.470 62.608 62.100 0.063 0.000 1.064 631 T CB -0.288 68.622 68.868 0.070 0.000 0.949 631 T HN 0.247 nan 8.240 nan 0.000 0.526 632 S N 0.326 116.052 115.700 0.044 0.000 2.603 632 S HA 0.015 4.490 4.470 0.008 0.000 0.229 632 S C 0.372 174.988 174.600 0.027 0.000 0.972 632 S CA -0.068 58.152 58.200 0.034 0.000 0.935 632 S CB -0.260 62.953 63.200 0.022 0.000 0.769 632 S HN 0.480 nan 8.310 nan 0.000 0.536 633 D N 0.743 121.163 120.400 0.033 0.000 2.440 633 D HA 0.335 4.980 4.640 0.008 0.000 0.252 633 D C 0.939 177.264 176.300 0.041 0.000 1.180 633 D CA -0.556 53.462 54.000 0.030 0.000 0.894 633 D CB 1.743 42.558 40.800 0.026 0.000 1.111 633 D HN -0.047 nan 8.370 nan 0.000 0.544 634 V N 3.620 123.556 119.914 0.036 0.000 2.392 634 V HA -0.188 3.937 4.120 0.008 0.000 0.249 634 V C 2.140 178.261 176.094 0.045 0.000 1.059 634 V CA 1.321 63.646 62.300 0.043 0.000 1.051 634 V CB -0.263 31.576 31.823 0.025 0.000 0.658 634 V HN 0.520 nan 8.190 nan 0.000 0.455 635 E N 0.417 120.637 120.200 0.033 0.000 2.160 635 E HA -0.206 4.149 4.350 0.008 0.000 0.195 635 E C 2.188 178.819 176.600 0.052 0.000 0.991 635 E CA 1.124 57.543 56.400 0.033 0.000 0.810 635 E CB -0.244 29.468 29.700 0.021 0.000 0.742 635 E HN 0.605 nan 8.360 nan 0.000 0.466 636 K N 0.183 120.618 120.400 0.058 0.000 2.155 636 K HA -0.013 4.312 4.320 0.008 0.000 0.203 636 K C 2.155 178.817 176.600 0.103 0.000 1.052 636 K CA 0.580 56.908 56.287 0.069 0.000 0.948 636 K CB 0.145 32.679 32.500 0.056 0.000 0.728 636 K HN -0.059 nan 8.250 nan 0.000 0.448 637 V N 1.718 121.705 119.914 0.122 0.000 2.358 637 V HA -0.236 3.888 4.120 0.008 0.000 0.246 637 V C 1.967 178.231 176.094 0.284 0.000 1.047 637 V CA 1.669 64.087 62.300 0.197 0.000 1.035 637 V CB -0.327 31.618 31.823 0.204 0.000 0.658 637 V HN 0.256 nan 8.190 nan 0.000 0.452 638 K N 0.374 120.881 120.400 0.177 0.000 2.057 638 K HA -0.119 4.206 4.320 0.008 0.000 0.207 638 K C 2.251 178.958 176.600 0.178 0.000 1.049 638 K CA 1.506 57.874 56.287 0.136 0.000 0.931 638 K CB -0.397 32.113 32.500 0.017 0.000 0.714 638 K HN 0.475 nan 8.250 nan 0.000 0.440 639 A N 1.049 123.950 122.820 0.136 0.000 2.014 639 A HA -0.011 4.313 4.320 0.008 0.000 0.218 639 A C 2.189 179.858 177.584 0.141 0.000 1.163 639 A CA 1.544 53.650 52.037 0.114 0.000 0.652 639 A CB -0.383 18.661 19.000 0.074 0.000 0.808 639 A HN 0.315 nan 8.150 nan 0.000 0.449 640 A N -1.952 120.973 122.820 0.175 0.000 2.169 640 A HA 0.090 4.415 4.320 0.008 0.000 0.212 640 A C 0.877 178.583 177.584 0.204 0.000 1.153 640 A CA -0.391 51.743 52.037 0.161 0.000 0.756 640 A CB -0.386 18.699 19.000 0.143 0.000 0.813 640 A HN 0.665 nan 8.150 nan 0.000 0.471 641 W N 1.736 123.080 121.300 0.073 0.000 2.231 641 W HA 0.220 4.884 4.660 0.008 0.000 0.341 641 W C -0.273 176.260 176.519 0.023 0.000 1.298 641 W CA 0.792 58.183 57.345 0.078 0.000 1.266 641 W CB 0.406 29.893 29.460 0.046 0.000 1.172 641 W HN 0.146 nan 8.180 nan 0.000 0.568 642 K N 4.102 124.479 120.400 -0.037 0.000 2.433 642 K HA 0.258 4.583 4.320 0.008 0.000 0.252 642 K C -1.867 174.781 176.600 0.079 0.000 1.015 642 K CA -1.619 54.654 56.287 -0.024 0.000 0.860 642 K CB 1.603 33.935 32.500 -0.280 0.000 1.359 642 K HN -0.007 nan 8.250 nan 0.000 0.452 643 P HA -0.157 nan 4.420 nan 0.000 0.219 643 P C 0.307 177.643 177.300 0.061 0.000 1.146 643 P CA 1.295 64.450 63.100 0.091 0.000 0.808 643 P CB 0.087 31.815 31.700 0.046 0.000 0.779 644 N N -2.257 116.443 118.700 -0.001 0.000 2.251 644 N HA 0.013 4.758 4.740 0.008 0.000 0.217 644 N C -0.460 175.045 175.510 -0.008 0.000 1.124 644 N CA 0.175 53.226 53.050 0.003 0.000 0.843 644 N CB -0.983 37.501 38.487 -0.005 0.000 1.024 644 N HN -0.123 nan 8.380 nan 0.000 0.501 645 T N 1.674 116.177 114.554 -0.086 0.000 2.784 645 T HA 0.136 4.490 4.350 0.008 0.000 0.291 645 T C 0.905 175.490 174.700 -0.191 0.000 0.942 645 T CA -0.062 61.874 62.100 -0.273 0.000 1.161 645 T CB 1.121 69.376 68.868 -1.022 0.000 0.885 645 T HN 0.081 nan 8.240 nan 0.000 0.534 646 K N 2.322 122.623 120.400 -0.166 0.000 2.412 646 K HA 0.343 4.668 4.320 0.008 0.000 0.202 646 K C 0.179 176.721 176.600 -0.096 0.000 1.102 646 K CA 0.136 56.379 56.287 -0.072 0.000 1.027 646 K CB 0.746 33.229 32.500 -0.029 0.000 0.931 646 K HN 0.586 nan 8.250 nan 0.000 0.557 647 M N 0.589 120.075 119.600 -0.190 0.000 2.414 647 M HA 0.265 4.749 4.480 0.008 0.000 0.287 647 M C -1.870 174.314 176.300 -0.194 0.000 1.181 647 M CA -0.633 54.580 55.300 -0.144 0.000 0.933 647 M CB 2.286 34.819 32.600 -0.112 0.000 1.732 647 M HN -0.300 nan 8.290 nan 0.000 0.486 648 V N 3.869 123.739 119.914 -0.074 0.000 2.495 648 V HA 0.481 4.606 4.120 0.008 0.000 0.298 648 V C -1.550 174.573 176.094 0.047 0.000 1.031 648 V CA -0.557 61.726 62.300 -0.028 0.000 0.871 648 V CB 1.749 33.608 31.823 0.059 0.000 0.988 648 V HN 0.764 nan 8.190 nan 0.000 0.432 649 Y N 5.751 126.020 120.300 -0.053 0.000 2.341 649 Y HA 0.784 5.339 4.550 0.008 0.000 0.338 649 Y C -0.945 174.996 175.900 0.068 0.000 0.965 649 Y CA -0.740 57.375 58.100 0.025 0.000 1.108 649 Y CB 1.428 39.928 38.460 0.066 0.000 1.180 649 Y HN 0.535 nan 8.280 nan 0.000 0.458 650 L N 5.300 126.346 121.223 -0.294 0.000 2.370 650 L HA 0.576 4.920 4.340 0.008 0.000 0.266 650 L C -1.000 175.726 176.870 -0.241 0.000 1.002 650 L CA -0.943 53.817 54.840 -0.133 0.000 0.818 650 L CB 2.516 44.530 42.059 -0.075 0.000 1.325 650 L HN 0.565 nan 8.230 nan 0.000 0.418 651 E N 1.185 121.350 120.200 -0.057 0.000 2.191 651 E HA 0.514 4.868 4.350 0.008 0.000 0.263 651 E C -1.416 175.174 176.600 -0.017 0.000 0.881 651 E CA -0.292 56.076 56.400 -0.054 0.000 0.757 651 E CB 2.323 32.018 29.700 -0.009 0.000 1.147 651 E HN 0.400 nan 8.360 nan 0.000 0.414 652 S N 3.836 119.535 115.700 -0.001 0.000 2.614 652 S HA 0.471 4.946 4.470 0.008 0.000 0.275 652 S C -2.787 171.875 174.600 0.104 0.000 1.161 652 S CA -1.492 56.740 58.200 0.053 0.000 0.969 652 S CB 1.102 64.336 63.200 0.056 0.000 1.059 652 S HN 0.177 nan 8.310 nan 0.000 0.482 653 P HA 0.316 nan 4.420 nan 0.000 0.271 653 P C -0.859 176.447 177.300 0.010 0.000 1.216 653 P CA -0.251 62.941 63.100 0.154 0.000 0.776 653 P CB 0.489 32.330 31.700 0.236 0.000 0.881 654 A N 2.667 125.474 122.820 -0.021 0.000 2.407 654 A HA 0.199 4.524 4.320 0.008 0.000 0.248 654 A C 0.452 177.801 177.584 -0.393 0.000 1.082 654 A CA -0.133 51.816 52.037 -0.147 0.000 0.785 654 A CB -0.289 18.694 19.000 -0.028 0.000 1.020 654 A HN 0.564 nan 8.150 nan 0.000 0.489 655 N N 1.859 120.235 118.700 -0.540 0.000 2.419 655 N HA 0.357 5.102 4.740 0.008 0.000 0.264 655 N C -2.123 173.283 175.510 -0.174 0.000 1.031 655 N CA -2.077 50.636 53.050 -0.562 0.000 0.951 655 N CB 1.429 39.643 38.487 -0.455 0.000 1.101 655 N HN 0.303 nan 8.380 nan 0.000 0.488 656 P HA 0.130 nan 4.420 nan 0.000 0.289 656 P C 0.568 177.899 177.300 0.052 0.000 1.303 656 P CA 0.263 63.348 63.100 -0.025 0.000 0.946 656 P CB 0.265 31.916 31.700 -0.081 0.000 1.454 657 T N -3.984 110.569 114.554 -0.001 0.000 3.113 657 T HA 0.010 4.365 4.350 0.008 0.000 0.256 657 T C 1.031 175.841 174.700 0.185 0.000 1.131 657 T CA 0.393 62.546 62.100 0.089 0.000 1.074 657 T CB -1.587 67.325 68.868 0.074 0.000 0.944 657 T HN 0.053 nan 8.240 nan 0.000 0.516 658 C N 0.845 120.240 119.300 0.158 0.000 4.326 658 C HA -0.138 4.327 4.460 0.008 0.000 0.284 658 C C 0.715 175.905 174.990 0.334 0.000 1.419 658 C CA 0.271 59.397 59.018 0.179 0.000 1.920 658 C CB -2.698 25.027 27.740 -0.025 0.000 1.306 658 C HN 0.812 nan 8.230 nan 0.000 0.786 659 K N 0.710 121.286 120.400 0.293 0.000 2.511 659 K HA 0.262 4.587 4.320 0.008 0.000 0.280 659 K C 0.037 176.766 176.600 0.215 0.000 1.008 659 K CA 0.352 56.796 56.287 0.262 0.000 1.050 659 K CB 0.463 33.041 32.500 0.130 0.000 0.889 659 K HN 0.302 nan 8.250 nan 0.000 0.484 660 V N 3.955 124.000 119.914 0.218 0.000 2.427 660 V HA 0.195 4.320 4.120 0.008 0.000 0.286 660 V C -0.362 175.792 176.094 0.099 0.000 1.034 660 V CA -0.498 61.909 62.300 0.177 0.000 0.893 660 V CB 1.716 33.676 31.823 0.229 0.000 0.982 660 V HN 0.836 nan 8.190 nan 0.000 0.452 661 S N 2.411 118.160 115.700 0.081 0.000 2.578 661 S HA 0.317 4.792 4.470 0.008 0.000 0.301 661 S C -0.314 174.316 174.600 0.049 0.000 1.091 661 S CA -0.588 57.646 58.200 0.057 0.000 1.032 661 S CB 1.528 64.758 63.200 0.050 0.000 1.064 661 S HN 0.835 nan 8.310 nan 0.000 0.508 662 D N 1.722 122.146 120.400 0.039 0.000 2.545 662 D HA 0.172 4.817 4.640 0.008 0.000 0.227 662 D C 1.028 177.343 176.300 0.025 0.000 1.150 662 D CA -0.204 53.813 54.000 0.030 0.000 1.046 662 D CB -0.538 40.276 40.800 0.023 0.000 1.098 662 D HN 0.459 nan 8.370 nan 0.000 0.502 663 I N 1.871 122.454 120.570 0.022 0.000 2.194 663 I HA -0.307 3.868 4.170 0.008 0.000 0.246 663 I C 2.414 178.536 176.117 0.009 0.000 1.093 663 I CA 1.045 62.352 61.300 0.013 0.000 1.355 663 I CB -0.084 37.919 38.000 0.004 0.000 1.046 663 I HN 0.303 nan 8.210 nan 0.000 0.413 664 K N 0.890 121.293 120.400 0.005 0.000 2.057 664 K HA -0.140 4.185 4.320 0.008 0.000 0.207 664 K C 2.135 178.735 176.600 -0.001 0.000 1.049 664 K CA 1.578 57.863 56.287 -0.002 0.000 0.931 664 K CB -0.334 32.163 32.500 -0.006 0.000 0.714 664 K HN 0.400 nan 8.250 nan 0.000 0.440 665 G N 0.785 109.588 108.800 0.005 0.000 2.403 665 G HA2 -0.168 3.797 3.960 0.008 0.000 0.216 665 G HA3 -0.168 3.797 3.960 0.008 0.000 0.216 665 G C 1.455 176.361 174.900 0.010 0.000 1.154 665 G CA 0.561 45.663 45.100 0.004 0.000 0.784 665 G HN 0.218 nan 8.290 nan 0.000 0.538 666 I N 1.404 121.989 120.570 0.026 0.000 2.315 666 I HA -0.126 4.049 4.170 0.008 0.000 0.248 666 I C 3.247 179.395 176.117 0.051 0.000 1.117 666 I CA 0.862 62.192 61.300 0.050 0.000 1.404 666 I CB -0.130 37.910 38.000 0.067 0.000 1.071 666 I HN 0.222 nan 8.210 nan 0.000 0.419 667 A N 0.431 123.272 122.820 0.034 0.000 1.940 667 A HA -0.157 4.168 4.320 0.008 0.000 0.219 667 A C 2.435 180.043 177.584 0.040 0.000 1.176 667 A CA 1.739 53.796 52.037 0.033 0.000 0.631 667 A CB -0.917 18.086 19.000 0.006 0.000 0.814 667 A HN 0.251 nan 8.150 nan 0.000 0.446 668 V N -0.471 119.453 119.914 0.018 0.000 2.295 668 V HA -0.229 3.896 4.120 0.008 0.000 0.246 668 V C 2.567 178.664 176.094 0.005 0.000 1.049 668 V CA 1.978 64.290 62.300 0.021 0.000 1.024 668 V CB -0.766 31.055 31.823 -0.003 0.000 0.648 668 V HN 0.381 nan 8.190 nan 0.000 0.447 669 V N -1.005 118.882 119.914 -0.045 0.000 2.343 669 V HA -0.300 3.825 4.120 0.008 0.000 0.247 669 V C 2.539 178.515 176.094 -0.197 0.000 1.051 669 V CA 2.230 64.428 62.300 -0.169 0.000 1.036 669 V CB -0.754 30.956 31.823 -0.189 0.000 0.654 669 V HN 0.641 nan 8.190 nan 0.000 0.451 670 C N -0.651 118.652 119.300 0.006 0.000 2.436 670 C HA -0.194 4.271 4.460 0.008 0.000 0.277 670 C C 2.760 177.808 174.990 0.098 0.000 1.241 670 C CA 1.500 60.603 59.018 0.142 0.000 1.721 670 C CB -1.187 26.664 27.740 0.185 0.000 2.043 670 C HN 0.764 nan 8.230 nan 0.000 0.472 671 H N 1.156 120.222 119.070 -0.007 0.000 2.289 671 H HA -0.163 4.398 4.556 0.008 0.000 0.296 671 H C 2.039 177.345 175.328 -0.037 0.000 1.091 671 H CA 2.325 58.362 56.048 -0.018 0.000 1.274 671 H CB -0.292 29.455 29.762 -0.024 0.000 1.364 671 H HN 0.558 nan 8.280 nan 0.000 0.490 672 E N -0.321 119.820 120.200 -0.099 0.000 2.110 672 E HA -0.140 4.215 4.350 0.008 0.000 0.193 672 E C 1.787 178.273 176.600 -0.189 0.000 0.988 672 E CA 1.108 57.402 56.400 -0.176 0.000 0.804 672 E CB 0.075 29.690 29.700 -0.142 0.000 0.745 672 E HN 0.491 nan 8.360 nan 0.000 0.458 673 R N -0.808 119.581 120.500 -0.184 0.000 2.432 673 R HA 0.161 4.506 4.340 0.008 0.000 0.260 673 R C 0.499 176.849 176.300 0.085 0.000 0.935 673 R CA 0.412 56.428 56.100 -0.139 0.000 1.080 673 R CB 1.135 31.125 30.300 -0.516 0.000 1.155 673 R HN 0.154 nan 8.270 nan 0.000 0.531 674 G N 1.316 110.141 108.800 0.042 0.000 2.256 674 G HA2 -0.265 3.700 3.960 0.008 0.000 0.272 674 G HA3 -0.265 3.700 3.960 0.008 0.000 0.272 674 G C -0.137 174.847 174.900 0.141 0.000 1.076 674 G CA 0.247 45.385 45.100 0.065 0.000 0.882 674 G HN 0.473 nan 8.290 nan 0.000 0.497 675 A N -0.422 122.522 122.820 0.207 0.000 2.356 675 A HA 0.902 5.226 4.320 0.008 0.000 0.323 675 A C 0.456 178.089 177.584 0.082 0.000 1.119 675 A CA -0.708 51.432 52.037 0.172 0.000 0.790 675 A CB 1.076 20.259 19.000 0.305 0.000 1.273 675 A HN 0.464 nan 8.150 nan 0.000 0.452 676 R N 0.054 120.548 120.500 -0.011 0.000 2.490 676 R HA 0.360 4.704 4.340 0.008 0.000 0.280 676 R C -1.104 175.179 176.300 -0.028 0.000 1.077 676 R CA -0.463 55.594 56.100 -0.071 0.000 1.065 676 R CB 0.824 30.994 30.300 -0.217 0.000 1.003 676 R HN 0.533 nan 8.270 nan 0.000 0.470 677 L N 4.179 125.389 121.223 -0.022 0.000 2.287 677 L HA 0.364 4.708 4.340 0.008 0.000 0.287 677 L C -1.161 175.681 176.870 -0.048 0.000 1.022 677 L CA -0.393 54.440 54.840 -0.012 0.000 0.814 677 L CB 1.800 43.866 42.059 0.012 0.000 1.217 677 L HN 0.262 nan 8.230 nan 0.000 0.420 678 V N 5.918 125.797 119.914 -0.058 0.000 2.448 678 V HA 0.606 4.731 4.120 0.008 0.000 0.295 678 V C -0.510 175.425 176.094 -0.266 0.000 1.025 678 V CA -0.658 61.587 62.300 -0.092 0.000 0.859 678 V CB 1.876 33.727 31.823 0.046 0.000 0.988 678 V HN 0.518 nan 8.190 nan 0.000 0.431 679 V N 3.263 123.029 119.914 -0.247 0.000 2.531 679 V HA 0.416 4.541 4.120 0.008 0.000 0.301 679 V C -0.629 175.281 176.094 -0.307 0.000 1.034 679 V CA -0.598 61.523 62.300 -0.298 0.000 0.865 679 V CB 2.083 33.809 31.823 -0.162 0.000 0.995 679 V HN 0.907 nan 8.190 nan 0.000 0.424 680 D N 4.109 124.289 120.400 -0.368 0.000 2.380 680 D HA 0.467 5.112 4.640 0.008 0.000 0.230 680 D C 0.506 176.699 176.300 -0.179 0.000 1.154 680 D CA -0.204 53.651 54.000 -0.241 0.000 0.859 680 D CB 1.842 42.565 40.800 -0.129 0.000 1.045 680 D HN 0.636 nan 8.370 nan 0.000 0.495 681 A N 3.232 125.879 122.820 -0.288 0.000 2.460 681 A HA 0.120 4.445 4.320 0.008 0.000 0.258 681 A C 1.823 179.467 177.584 0.099 0.000 1.300 681 A CA -0.189 51.772 52.037 -0.126 0.000 0.913 681 A CB -0.094 18.830 19.000 -0.127 0.000 1.031 681 A HN 0.569 nan 8.150 nan 0.000 0.512 682 T N -0.162 114.461 114.554 0.115 0.000 2.653 682 T HA -0.201 4.153 4.350 0.008 0.000 0.268 682 T C 1.324 176.320 174.700 0.494 0.000 1.035 682 T CA 1.865 64.176 62.100 0.351 0.000 1.154 682 T CB -0.411 68.597 68.868 0.233 0.000 0.862 682 T HN 0.471 nan 8.240 nan 0.000 0.441 683 F N 1.307 121.377 119.950 0.200 0.000 2.451 683 F HA 0.016 4.549 4.527 0.010 0.000 0.299 683 F C 2.345 178.254 175.800 0.182 0.000 1.101 683 F CA 0.684 58.827 58.000 0.238 0.000 1.436 683 F CB -0.330 38.767 39.000 0.163 0.000 1.074 683 F HN 0.153 nan 8.300 nan 0.000 0.553 684 T N -1.923 112.793 114.554 0.270 0.000 2.955 684 T HA 0.166 4.521 4.350 0.008 0.000 0.251 684 T C 0.302 175.022 174.700 0.032 0.000 1.002 684 T CA 0.679 62.861 62.100 0.137 0.000 0.970 684 T CB -0.082 68.906 68.868 0.200 0.000 1.091 684 T HN 0.238 nan 8.240 nan 0.000 0.495 685 S N 1.605 117.364 115.700 0.098 0.000 3.493 685 S HA -0.072 4.402 4.470 0.008 0.000 0.825 685 S C -2.722 171.877 174.600 -0.001 0.000 1.181 685 S CA -0.105 58.092 58.200 -0.006 0.000 1.045 685 S CB -1.149 61.919 63.200 -0.221 0.000 0.630 685 S HN 0.170 nan 8.310 nan 0.000 0.345 686 P HA 0.243 nan 4.420 nan 0.000 0.245 686 P C 1.418 178.645 177.300 -0.122 0.000 1.212 686 P CA 0.764 63.830 63.100 -0.057 0.000 0.774 686 P CB -0.622 31.007 31.700 -0.118 0.000 0.999 687 C N -1.670 117.464 119.300 -0.276 0.000 2.435 687 C HA 0.027 4.492 4.460 0.008 0.000 0.279 687 C C 2.296 177.131 174.990 -0.259 0.000 1.321 687 C CA 0.772 59.547 59.018 -0.406 0.000 1.752 687 C CB -1.845 25.407 27.740 -0.812 0.000 1.959 687 C HN 0.211 nan 8.230 nan 0.000 0.500 688 F N -1.770 118.147 119.950 -0.054 0.000 2.711 688 F HA 0.354 4.885 4.527 0.006 0.000 0.296 688 F C 0.381 176.144 175.800 -0.061 0.000 1.096 688 F CA -0.415 57.537 58.000 -0.080 0.000 1.280 688 F CB 0.421 39.350 39.000 -0.118 0.000 1.060 688 F HN -0.030 nan 8.300 nan 0.000 0.608 689 L N 1.428 122.742 121.223 0.152 0.000 2.372 689 L HA 0.414 4.759 4.340 0.008 0.000 0.274 689 L C -0.928 175.995 176.870 0.089 0.000 0.988 689 L CA -0.485 54.418 54.840 0.105 0.000 0.833 689 L CB 1.349 43.477 42.059 0.116 0.000 1.236 689 L HN -0.096 nan 8.230 nan 0.000 0.410 690 K N 6.591 127.025 120.400 0.056 0.000 2.562 690 K HA 0.379 4.704 4.320 0.008 0.000 0.206 690 K C -2.021 174.594 176.600 0.026 0.000 1.033 690 K CA -1.459 54.855 56.287 0.044 0.000 1.029 690 K CB 1.267 33.782 32.500 0.026 0.000 1.393 690 K HN 0.345 nan 8.250 nan 0.000 0.539 691 P HA -0.162 nan 4.420 nan 0.000 0.218 691 P C 0.923 178.219 177.300 -0.007 0.000 1.148 691 P CA 1.036 64.134 63.100 -0.002 0.000 0.822 691 P CB 0.253 31.938 31.700 -0.025 0.000 0.784 692 L N -0.502 120.721 121.223 -0.001 0.000 2.191 692 L HA -0.145 4.200 4.340 0.008 0.000 0.212 692 L C 2.147 179.010 176.870 -0.012 0.000 1.103 692 L CA 1.401 56.237 54.840 -0.007 0.000 0.769 692 L CB -0.875 41.184 42.059 -0.000 0.000 0.908 692 L HN 0.092 nan 8.230 nan 0.000 0.438 693 E N 0.215 120.411 120.200 -0.008 0.000 2.274 693 E HA -0.109 4.246 4.350 0.008 0.000 0.194 693 E C 1.992 178.581 176.600 -0.018 0.000 0.996 693 E CA 0.695 57.088 56.400 -0.013 0.000 0.840 693 E CB 0.086 29.782 29.700 -0.007 0.000 0.772 693 E HN 0.526 nan 8.360 nan 0.000 0.491 694 L N -0.664 120.549 121.223 -0.015 0.000 2.592 694 L HA 0.190 4.535 4.340 0.008 0.000 0.227 694 L C 1.296 178.151 176.870 -0.025 0.000 1.127 694 L CA 0.363 55.192 54.840 -0.017 0.000 0.884 694 L CB 0.403 42.457 42.059 -0.009 0.000 1.065 694 L HN 0.250 nan 8.230 nan 0.000 0.457 695 G N -0.280 108.501 108.800 -0.031 0.000 2.168 695 G HA2 -0.185 3.780 3.960 0.008 0.000 0.197 695 G HA3 -0.185 3.780 3.960 0.008 0.000 0.197 695 G C 0.359 175.242 174.900 -0.027 0.000 0.997 695 G CA -0.173 44.901 45.100 -0.042 0.000 0.658 695 G HN 0.413 nan 8.290 nan 0.000 0.513 696 A N 0.083 122.890 122.820 -0.022 0.000 2.406 696 A HA 0.571 4.896 4.320 0.008 0.000 0.243 696 A C 1.139 178.707 177.584 -0.025 0.000 1.082 696 A CA 0.794 52.817 52.037 -0.023 0.000 0.786 696 A CB 0.356 19.336 19.000 -0.033 0.000 1.029 696 A HN 0.182 nan 8.150 nan 0.000 0.495 697 D N -0.088 120.292 120.400 -0.034 0.000 2.301 697 D HA 0.166 4.811 4.640 0.008 0.000 0.206 697 D C 0.009 176.287 176.300 -0.037 0.000 0.979 697 D CA 1.221 55.194 54.000 -0.045 0.000 0.874 697 D CB 0.300 41.049 40.800 -0.085 0.000 0.968 697 D HN 0.475 nan 8.370 nan 0.000 0.510 698 I N 0.475 121.025 120.570 -0.034 0.000 2.569 698 I HA 0.407 4.582 4.170 0.008 0.000 0.290 698 I C -1.096 175.012 176.117 -0.015 0.000 1.088 698 I CA -0.848 60.452 61.300 0.000 0.000 1.047 698 I CB 2.509 40.524 38.000 0.024 0.000 1.237 698 I HN -0.232 nan 8.210 nan 0.000 0.421 699 A N 6.865 129.688 122.820 0.005 0.000 2.330 699 A HA 0.915 5.240 4.320 0.008 0.000 0.313 699 A C -1.090 176.482 177.584 -0.019 0.000 1.124 699 A CA -0.423 51.594 52.037 -0.033 0.000 0.774 699 A CB 1.186 20.191 19.000 0.009 0.000 1.198 699 A HN 0.596 nan 8.150 nan 0.000 0.465 700 L N -0.175 120.961 121.223 -0.146 0.000 2.359 700 L HA 0.839 5.184 4.340 0.008 0.000 0.256 700 L C -0.686 175.981 176.870 -0.338 0.000 1.026 700 L CA -0.523 54.273 54.840 -0.073 0.000 0.828 700 L CB 1.684 43.758 42.059 0.026 0.000 1.406 700 L HN 0.655 nan 8.230 nan 0.000 0.413 701 H N -0.495 118.638 119.070 0.105 0.000 2.996 701 H HA 0.331 4.892 4.556 0.009 0.000 0.368 701 H C -1.151 174.237 175.328 0.099 0.000 1.185 701 H CA -0.765 55.346 56.048 0.105 0.000 1.160 701 H CB 2.329 32.165 29.762 0.124 0.000 1.820 701 H HN 0.793 nan 8.280 nan 0.000 0.547 702 S N 1.784 117.586 115.700 0.169 0.000 2.423 702 S HA 0.073 4.548 4.470 0.008 0.000 0.302 702 S C 1.309 176.001 174.600 0.154 0.000 1.143 702 S CA -0.526 57.734 58.200 0.101 0.000 1.080 702 S CB -0.214 62.973 63.200 -0.023 0.000 1.081 702 S HN 0.422 nan 8.310 nan 0.000 0.522 703 V N 4.966 124.982 119.914 0.170 0.000 2.594 703 V HA -0.084 4.040 4.120 0.008 0.000 0.253 703 V C 1.620 177.756 176.094 0.069 0.000 1.069 703 V CA 1.129 63.521 62.300 0.153 0.000 1.082 703 V CB -0.992 30.940 31.823 0.182 0.000 0.680 703 V HN 0.845 nan 8.190 nan 0.000 0.469 707 I N 0.969 121.636 120.570 0.162 0.000 2.142 707 I HA -0.311 3.864 4.170 0.008 0.000 0.240 707 I C 2.166 178.361 176.117 0.130 0.000 1.078 707 I CA 2.429 63.800 61.300 0.117 0.000 1.343 707 I CB -0.193 37.869 38.000 0.104 0.000 1.046 707 I HN 0.305 nan 8.210 nan 0.000 0.405 708 N N 0.517 119.278 118.700 0.102 0.000 2.080 708 N HA -0.119 4.626 4.740 0.008 0.000 0.189 708 N C 1.500 177.130 175.510 0.200 0.000 1.036 708 N CA 1.986 55.090 53.050 0.089 0.000 0.846 708 N CB -0.127 38.374 38.487 0.024 0.000 1.015 708 N HN 0.387 nan 8.380 nan 0.000 0.423 709 G N -1.482 107.389 108.800 0.119 0.000 2.220 709 G HA2 -0.321 3.643 3.960 0.008 0.000 0.269 709 G HA3 -0.321 3.643 3.960 0.008 0.000 0.269 709 G C 0.506 175.359 174.900 -0.078 0.000 0.977 709 G CA 1.084 46.217 45.100 0.055 0.000 0.634 709 G HN 0.615 nan 8.290 nan 0.000 0.539 710 H N -0.281 118.791 119.070 0.003 0.000 2.594 710 H HA 0.448 5.008 4.556 0.006 0.000 0.279 710 H C 1.926 177.250 175.328 -0.007 0.000 1.042 710 H CA 0.628 56.676 56.048 0.001 0.000 1.177 710 H CB 0.454 30.213 29.762 -0.005 0.000 1.524 710 H HN 1.174 nan 8.280 nan 0.000 0.537 711 G N 1.917 110.746 108.800 0.049 0.000 2.249 711 G HA2 -0.321 3.644 3.960 0.008 0.000 0.273 711 G HA3 -0.321 3.644 3.960 0.008 0.000 0.273 711 G C 0.281 175.199 174.900 0.030 0.000 1.036 711 G CA 0.913 46.023 45.100 0.018 0.000 0.824 711 G HN 0.627 nan 8.290 nan 0.000 0.504 712 D N -1.923 118.503 120.400 0.042 0.000 2.539 712 D HA 0.371 5.016 4.640 0.008 0.000 0.232 712 D C 0.302 176.612 176.300 0.016 0.000 1.256 712 D CA 0.043 54.063 54.000 0.033 0.000 0.810 712 D CB 0.496 41.323 40.800 0.045 0.000 1.090 712 D HN 0.463 nan 8.370 nan 0.000 0.519 713 V N 0.968 120.887 119.914 0.007 0.000 2.888 713 V HA 0.401 4.526 4.120 0.008 0.000 0.309 713 V C -0.938 175.152 176.094 -0.006 0.000 1.114 713 V CA -0.877 61.418 62.300 -0.009 0.000 0.940 713 V CB 2.645 34.445 31.823 -0.039 0.000 1.021 713 V HN 0.029 nan 8.190 nan 0.000 0.426 714 I N 3.123 123.692 120.570 -0.001 0.000 2.354 714 I HA 0.835 5.009 4.170 0.008 0.000 0.292 714 I C 0.573 176.699 176.117 0.014 0.000 0.989 714 I CA 0.191 61.496 61.300 0.009 0.000 1.188 714 I CB 1.033 39.044 38.000 0.019 0.000 1.342 714 I HN 0.833 nan 8.210 nan 0.000 0.457 715 G N 3.444 112.262 108.800 0.029 0.000 2.623 715 G HA2 0.721 4.686 3.960 0.008 0.000 0.290 715 G HA3 0.721 4.686 3.960 0.008 0.000 0.290 715 G C -1.311 173.666 174.900 0.129 0.000 1.437 715 G CA -0.600 44.538 45.100 0.064 0.000 0.798 715 G HN 0.808 nan 8.290 nan 0.000 0.488 716 G N -1.810 107.129 108.800 0.231 0.000 2.660 716 G HA2 0.784 4.749 3.960 0.008 0.000 0.294 716 G HA3 0.784 4.749 3.960 0.008 0.000 0.294 716 G C -1.778 173.401 174.900 0.465 0.000 1.369 716 G CA -0.514 44.765 45.100 0.298 0.000 0.912 716 G HN 1.528 nan 8.290 nan 0.000 0.479 717 V N -0.157 120.024 119.914 0.445 0.000 2.971 717 V HA 0.859 4.984 4.120 0.008 0.000 0.309 717 V C -0.840 175.495 176.094 0.402 0.000 1.130 717 V CA -0.518 62.059 62.300 0.461 0.000 0.964 717 V CB 2.261 34.290 31.823 0.342 0.000 1.029 717 V HN 1.088 nan 8.190 nan 0.000 0.427 718 S N 3.559 119.518 115.700 0.431 0.000 2.536 718 S HA 0.852 5.327 4.470 0.008 0.000 0.287 718 S C -0.915 173.818 174.600 0.222 0.000 1.101 718 S CA -0.354 58.028 58.200 0.304 0.000 0.950 718 S CB 1.911 65.311 63.200 0.333 0.000 1.056 718 S HN 0.935 nan 8.310 nan 0.000 0.481 719 S N 2.139 117.931 115.700 0.154 0.000 2.538 719 S HA 0.846 5.320 4.470 0.008 0.000 0.288 719 S C -0.796 173.856 174.600 0.088 0.000 1.108 719 S CA -0.646 57.616 58.200 0.103 0.000 0.971 719 S CB 1.648 64.892 63.200 0.072 0.000 1.041 719 S HN 1.030 nan 8.310 nan 0.000 0.483 720 A N 1.727 124.595 122.820 0.079 0.000 2.355 720 A HA 0.622 4.947 4.320 0.008 0.000 0.324 720 A C 0.886 178.494 177.584 0.040 0.000 1.117 720 A CA -0.746 51.333 52.037 0.069 0.000 0.785 720 A CB 1.122 20.187 19.000 0.108 0.000 1.254 720 A HN 0.862 nan 8.150 nan 0.000 0.453 721 K N 0.556 120.968 120.400 0.021 0.000 2.097 721 K HA -0.068 4.256 4.320 0.008 0.000 0.205 721 K C 0.664 177.273 176.600 0.016 0.000 1.050 721 K CA 1.842 58.135 56.287 0.010 0.000 0.938 721 K CB -0.112 32.386 32.500 -0.003 0.000 0.718 721 K HN 0.844 nan 8.250 nan 0.000 0.442 722 T N -3.264 111.306 114.554 0.026 0.000 2.895 722 T HA 0.541 4.896 4.350 0.008 0.000 0.283 722 T C 1.001 175.729 174.700 0.047 0.000 1.014 722 T CA -0.426 61.693 62.100 0.031 0.000 1.037 722 T CB 1.875 70.762 68.868 0.031 0.000 1.006 722 T HN 0.099 nan 8.240 nan 0.000 0.468 723 A N 2.113 124.956 122.820 0.037 0.000 1.917 723 A HA -0.157 4.167 4.320 0.008 0.000 0.219 723 A C 2.270 179.890 177.584 0.060 0.000 1.182 723 A CA 1.756 53.818 52.037 0.041 0.000 0.633 723 A CB -0.766 18.249 19.000 0.025 0.000 0.819 723 A HN 0.958 nan 8.150 nan 0.000 0.448 724 E N 0.537 120.774 120.200 0.063 0.000 2.077 724 E HA -0.217 4.137 4.350 0.008 0.000 0.193 724 E C 1.169 177.853 176.600 0.139 0.000 0.989 724 E CA 1.479 57.928 56.400 0.080 0.000 0.800 724 E CB -0.827 28.912 29.700 0.065 0.000 0.746 724 E HN 0.571 nan 8.360 nan 0.000 0.452 725 D N 0.830 121.328 120.400 0.165 0.000 2.117 725 D HA -0.079 4.565 4.640 0.008 0.000 0.198 725 D C 1.992 178.466 176.300 0.291 0.000 0.982 725 D CA 0.544 54.720 54.000 0.294 0.000 0.828 725 D CB -0.305 40.605 40.800 0.182 0.000 0.967 725 D HN 0.143 nan 8.370 nan 0.000 0.464 726 I N 0.732 121.412 120.570 0.183 0.000 2.394 726 I HA -0.145 4.029 4.170 0.008 0.000 0.251 726 I C 1.992 178.198 176.117 0.147 0.000 1.136 726 I CA 0.794 62.192 61.300 0.164 0.000 1.425 726 I CB -0.338 37.727 38.000 0.108 0.000 1.079 726 I HN -0.068 nan 8.210 nan 0.000 0.425 727 A N -0.762 122.133 122.820 0.125 0.000 1.908 727 A HA -0.223 4.102 4.320 0.008 0.000 0.218 727 A C 2.346 180.022 177.584 0.155 0.000 1.181 727 A CA 2.497 54.607 52.037 0.120 0.000 0.627 727 A CB -1.375 17.676 19.000 0.085 0.000 0.818 727 A HN 0.457 nan 8.150 nan 0.000 0.445 728 T N 0.254 114.889 114.554 0.135 0.000 2.746 728 T HA -0.086 4.269 4.350 0.008 0.000 0.267 728 T C 1.801 176.547 174.700 0.077 0.000 1.039 728 T CA 1.492 63.634 62.100 0.071 0.000 1.142 728 T CB -0.411 68.438 68.868 -0.032 0.000 0.866 728 T HN 0.418 nan 8.240 nan 0.000 0.444 729 I N 0.807 121.438 120.570 0.101 0.000 2.163 729 I HA -0.206 3.969 4.170 0.008 0.000 0.243 729 I C 2.491 178.771 176.117 0.271 0.000 1.085 729 I CA 1.453 62.855 61.300 0.170 0.000 1.347 729 I CB -0.256 37.909 38.000 0.274 0.000 1.044 729 I HN 0.189 nan 8.210 nan 0.000 0.408 730 K N -0.203 120.323 120.400 0.211 0.000 2.211 730 K HA -0.150 4.175 4.320 0.008 0.000 0.203 730 K C 2.057 178.754 176.600 0.162 0.000 1.050 730 K CA 1.206 57.584 56.287 0.153 0.000 0.945 730 K CB -0.180 32.370 32.500 0.083 0.000 0.732 730 K HN 0.177 nan 8.250 nan 0.000 0.451 731 F N 0.457 120.452 119.950 0.076 0.000 2.146 731 F HA -0.227 4.305 4.527 0.008 0.000 0.298 731 F C 2.251 178.095 175.800 0.074 0.000 1.096 731 F CA 1.213 59.247 58.000 0.056 0.000 1.275 731 F CB -0.222 38.800 39.000 0.036 0.000 1.008 731 F HN -0.003 nan 8.300 nan 0.000 0.480 732 Y N 0.974 121.369 120.300 0.158 0.000 2.165 732 Y HA -0.259 4.295 4.550 0.008 0.000 0.286 732 Y C 2.789 178.711 175.900 0.036 0.000 1.155 732 Y CA 2.170 60.307 58.100 0.062 0.000 1.164 732 Y CB -0.544 37.927 38.460 0.020 0.000 0.978 732 Y HN -0.005 nan 8.280 nan 0.000 0.513 733 R N 0.844 121.506 120.500 0.269 0.000 2.091 733 R HA -0.244 4.101 4.340 0.008 0.000 0.238 733 R C 2.450 178.745 176.300 -0.009 0.000 1.136 733 R CA 2.029 58.255 56.100 0.211 0.000 0.959 733 R CB -0.362 30.078 30.300 0.232 0.000 0.856 733 R HN 0.371 nan 8.270 nan 0.000 0.437 734 K N -0.100 120.244 120.400 -0.093 0.000 2.113 734 K HA -0.190 4.135 4.320 0.008 0.000 0.208 734 K C 0.853 177.338 176.600 -0.192 0.000 1.047 734 K CA 2.231 58.421 56.287 -0.161 0.000 0.928 734 K CB 0.043 32.363 32.500 -0.299 0.000 0.716 734 K HN 0.227 nan 8.250 nan 0.000 0.446 735 D N -0.730 119.503 120.400 -0.279 0.000 2.324 735 D HA 0.051 4.696 4.640 0.008 0.000 0.212 735 D C 1.616 177.751 176.300 -0.276 0.000 0.984 735 D CA 0.951 54.785 54.000 -0.276 0.000 0.885 735 D CB 0.118 40.730 40.800 -0.312 0.000 0.996 735 D HN 0.319 nan 8.370 nan 0.000 0.505 736 A N 0.248 122.843 122.820 -0.375 0.000 1.970 736 A HA 0.345 4.670 4.320 0.008 0.000 0.216 736 A C 1.856 179.375 177.584 -0.109 0.000 1.170 736 A CA 1.520 53.366 52.037 -0.318 0.000 0.645 736 A CB -0.406 18.302 19.000 -0.486 0.000 0.816 736 A HN 0.266 nan 8.150 nan 0.000 0.447 737 G N -0.826 107.946 108.800 -0.047 0.000 2.137 737 G HA2 -0.203 3.762 3.960 0.008 0.000 0.237 737 G HA3 -0.203 3.762 3.960 0.008 0.000 0.237 737 G C 0.374 175.312 174.900 0.064 0.000 1.002 737 G CA 0.651 45.755 45.100 0.007 0.000 0.702 737 G HN 1.230 nan 8.290 nan 0.000 0.515 738 S N 0.409 116.197 115.700 0.147 0.000 2.485 738 S HA 0.652 5.127 4.470 0.008 0.000 0.312 738 S C 0.565 175.302 174.600 0.228 0.000 1.102 738 S CA -0.588 57.739 58.200 0.211 0.000 1.066 738 S CB -0.164 63.200 63.200 0.274 0.000 1.102 738 S HN 0.468 nan 8.310 nan 0.000 0.519 739 L N 4.760 126.047 121.223 0.107 0.000 2.325 739 L HA 0.558 4.903 4.340 0.008 0.000 0.278 739 L C 0.305 177.198 176.870 0.038 0.000 1.023 739 L CA -0.737 54.123 54.840 0.034 0.000 0.811 739 L CB 1.779 43.841 42.059 0.005 0.000 1.249 739 L HN 0.544 nan 8.230 nan 0.000 0.431 740 M N 2.602 122.206 119.600 0.007 0.000 2.162 740 M HA 0.422 4.907 4.480 0.008 0.000 0.356 740 M C 0.179 176.477 176.300 -0.003 0.000 1.303 740 M CA -0.191 55.113 55.300 0.006 0.000 1.116 740 M CB 1.103 33.700 32.600 -0.007 0.000 1.632 740 M HN 0.759 nan 8.290 nan 0.000 0.469 741 A N 6.990 129.809 122.820 -0.002 0.000 2.445 741 A HA 0.344 4.669 4.320 0.008 0.000 0.242 741 A C -2.031 175.560 177.584 0.013 0.000 1.075 741 A CA -1.274 50.763 52.037 -0.000 0.000 0.777 741 A CB -0.428 18.571 19.000 -0.002 0.000 1.013 741 A HN 0.762 nan 8.150 nan 0.000 0.493 742 P HA -0.205 nan 4.420 nan 0.000 0.216 742 P C 1.615 178.966 177.300 0.086 0.000 1.153 742 P CA 1.721 64.864 63.100 0.071 0.000 0.858 742 P CB -0.050 31.696 31.700 0.075 0.000 0.789 743 M N -0.174 119.453 119.600 0.045 0.000 2.117 743 M HA -0.140 4.345 4.480 0.008 0.000 0.262 743 M C 1.198 177.563 176.300 0.108 0.000 1.065 743 M CA 1.908 57.245 55.300 0.062 0.000 1.114 743 M CB -1.257 31.346 32.600 0.004 0.000 1.361 743 M HN -0.258 nan 8.290 nan 0.000 0.408 744 D N 0.228 120.648 120.400 0.033 0.000 2.144 744 D HA -0.054 4.591 4.640 0.008 0.000 0.199 744 D C 2.004 178.247 176.300 -0.095 0.000 0.984 744 D CA 1.717 55.704 54.000 -0.022 0.000 0.834 744 D CB -0.420 40.355 40.800 -0.043 0.000 0.955 744 D HN 0.516 nan 8.370 nan 0.000 0.465 745 A N 0.273 123.052 122.820 -0.069 0.000 1.930 745 A HA -0.147 4.177 4.320 0.008 0.000 0.217 745 A C 2.092 179.647 177.584 -0.048 0.000 1.175 745 A CA 0.940 52.893 52.037 -0.141 0.000 0.627 745 A CB -0.977 18.020 19.000 -0.005 0.000 0.815 745 A HN 0.290 nan 8.150 nan 0.000 0.443 746 F N 0.677 120.595 119.950 -0.053 0.000 2.095 746 F HA -0.160 4.372 4.527 0.009 0.000 0.298 746 F C 1.807 177.569 175.800 -0.063 0.000 1.104 746 F CA 1.893 59.884 58.000 -0.015 0.000 1.232 746 F CB -0.238 38.769 39.000 0.011 0.000 0.987 746 F HN 0.138 nan 8.300 nan 0.000 0.475 747 L N -0.802 120.386 121.223 -0.059 0.000 2.156 747 L HA -0.225 4.120 4.340 0.008 0.000 0.208 747 L C 2.565 179.280 176.870 -0.258 0.000 1.095 747 L CA 0.940 55.664 54.840 -0.193 0.000 0.770 747 L CB -0.914 41.125 42.059 -0.033 0.000 0.914 747 L HN 0.313 nan 8.230 nan 0.000 0.439 748 C N -0.349 118.773 119.300 -0.297 0.000 2.466 748 C HA -0.057 4.408 4.460 0.008 0.000 0.278 748 C C 3.143 178.009 174.990 -0.207 0.000 1.288 748 C CA 0.651 59.440 59.018 -0.382 0.000 1.722 748 C CB -0.893 26.290 27.740 -0.929 0.000 2.017 748 C HN 0.604 nan 8.230 nan 0.000 0.488 749 A N 0.494 123.227 122.820 -0.144 0.000 1.902 749 A HA -0.220 4.105 4.320 0.008 0.000 0.217 749 A C 2.290 179.807 177.584 -0.113 0.000 1.181 749 A CA 1.756 53.821 52.037 0.046 0.000 0.623 749 A CB -0.652 18.374 19.000 0.044 0.000 0.818 749 A HN 0.647 nan 8.150 nan 0.000 0.443 750 R N -0.598 119.725 120.500 -0.295 0.000 2.073 750 R HA -0.121 4.224 4.340 0.008 0.000 0.234 750 R C 2.285 178.445 176.300 -0.233 0.000 1.134 750 R CA 1.603 57.497 56.100 -0.344 0.000 0.952 750 R CB -0.707 29.249 30.300 -0.573 0.000 0.850 750 R HN 0.466 nan 8.270 nan 0.000 0.433 751 G N 0.725 109.397 108.800 -0.213 0.000 2.422 751 G HA2 -0.296 3.669 3.960 0.008 0.000 0.218 751 G HA3 -0.296 3.669 3.960 0.008 0.000 0.218 751 G C 1.419 176.346 174.900 0.044 0.000 1.146 751 G CA 0.724 45.773 45.100 -0.085 0.000 0.769 751 G HN 0.326 nan 8.290 nan 0.000 0.547 752 M N 0.110 119.730 119.600 0.033 0.000 2.476 752 M HA 0.064 4.549 4.480 0.008 0.000 0.262 752 M C 2.054 178.362 176.300 0.014 0.000 1.079 752 M CA 0.805 56.140 55.300 0.059 0.000 1.104 752 M CB 0.050 32.721 32.600 0.119 0.000 1.409 752 M HN -0.012 nan 8.290 nan 0.000 0.467 753 K N -0.106 120.283 120.400 -0.019 0.000 2.211 753 K HA -0.114 4.211 4.320 0.008 0.000 0.204 753 K C 1.590 178.186 176.600 -0.007 0.000 1.047 753 K CA 1.869 58.136 56.287 -0.034 0.000 0.935 753 K CB -0.935 31.524 32.500 -0.067 0.000 0.728 753 K HN 0.523 nan 8.250 nan 0.000 0.452 754 T N -1.841 112.729 114.554 0.026 0.000 3.134 754 T HA 0.138 4.493 4.350 0.008 0.000 0.260 754 T C 1.506 176.234 174.700 0.046 0.000 1.027 754 T CA -0.342 61.785 62.100 0.045 0.000 0.913 754 T CB 0.050 68.967 68.868 0.082 0.000 1.046 754 T HN -0.066 nan 8.240 nan 0.000 0.553 755 L N 2.271 123.514 121.223 0.033 0.000 2.012 755 L HA 0.166 4.511 4.340 0.008 0.000 0.210 755 L C -0.963 175.888 176.870 -0.031 0.000 1.073 755 L CA 1.858 56.709 54.840 0.018 0.000 0.748 755 L CB -1.070 40.984 42.059 -0.008 0.000 0.891 755 L HN 0.101 nan 8.230 nan 0.000 0.431 756 P HA -0.155 nan 4.420 nan 0.000 0.216 756 P C 1.932 179.216 177.300 -0.028 0.000 1.153 756 P CA 1.290 64.344 63.100 -0.077 0.000 0.848 756 P CB -0.071 31.598 31.700 -0.051 0.000 0.787 757 I N -0.498 120.073 120.570 0.003 0.000 2.252 757 I HA -0.174 4.001 4.170 0.008 0.000 0.245 757 I C 2.188 178.318 176.117 0.021 0.000 1.102 757 I CA 1.439 62.750 61.300 0.019 0.000 1.385 757 I CB -0.525 37.486 38.000 0.018 0.000 1.064 757 I HN -0.232 nan 8.210 nan 0.000 0.414 758 R N -0.650 119.864 120.500 0.024 0.000 2.083 758 R HA -0.175 4.170 4.340 0.008 0.000 0.237 758 R C 2.164 178.536 176.300 0.119 0.000 1.137 758 R CA 1.743 57.856 56.100 0.022 0.000 0.951 758 R CB -0.433 29.916 30.300 0.082 0.000 0.851 758 R HN 0.310 nan 8.270 nan 0.000 0.434 759 M N 0.605 120.280 119.600 0.124 0.000 2.159 759 M HA -0.178 4.306 4.480 0.008 0.000 0.263 759 M C 2.226 178.705 176.300 0.298 0.000 1.063 759 M CA 1.514 56.890 55.300 0.127 0.000 1.110 759 M CB -0.964 31.433 32.600 -0.339 0.000 1.374 759 M HN 0.237 nan 8.290 nan 0.000 0.411 760 Q N 0.338 120.270 119.800 0.219 0.000 2.084 760 Q HA -0.159 4.186 4.340 0.008 0.000 0.202 760 Q C 2.030 178.138 176.000 0.180 0.000 0.978 760 Q CA 1.497 57.453 55.803 0.256 0.000 0.844 760 Q CB -0.036 28.792 28.738 0.150 0.000 0.898 760 Q HN 0.495 nan 8.270 nan 0.000 0.426 761 I N 0.124 120.756 120.570 0.104 0.000 2.202 761 I HA -0.288 3.887 4.170 0.008 0.000 0.242 761 I C 2.378 178.549 176.117 0.089 0.000 1.091 761 I CA 0.949 62.276 61.300 0.045 0.000 1.368 761 I CB -0.541 37.431 38.000 -0.046 0.000 1.058 761 I HN 0.297 nan 8.210 nan 0.000 0.410 762 H N 0.333 119.487 119.070 0.140 0.000 2.289 762 H HA -0.290 4.273 4.556 0.011 0.000 0.294 762 H C 2.243 177.681 175.328 0.183 0.000 1.095 762 H CA 2.363 58.517 56.048 0.177 0.000 1.256 762 H CB -0.547 29.340 29.762 0.210 0.000 1.359 762 H HN 0.372 nan 8.280 nan 0.000 0.487 763 M N 0.557 120.358 119.600 0.336 0.000 2.065 763 M HA -0.171 4.314 4.480 0.008 0.000 0.259 763 M C 2.088 178.490 176.300 0.170 0.000 1.069 763 M CA 1.822 57.264 55.300 0.238 0.000 1.110 763 M CB 0.107 32.782 32.600 0.125 0.000 1.328 763 M HN 0.036 nan 8.290 nan 0.000 0.405 764 E N 0.698 120.977 120.200 0.131 0.000 2.047 764 E HA -0.152 4.203 4.350 0.008 0.000 0.191 764 E C 1.698 178.341 176.600 0.072 0.000 0.987 764 E CA 1.530 57.976 56.400 0.076 0.000 0.799 764 E CB -0.806 28.929 29.700 0.059 0.000 0.752 764 E HN 0.709 nan 8.360 nan 0.000 0.449 765 N N 0.059 118.818 118.700 0.100 0.000 2.043 765 N HA -0.153 4.592 4.740 0.008 0.000 0.193 765 N C 1.989 177.584 175.510 0.141 0.000 1.037 765 N CA 1.070 54.181 53.050 0.102 0.000 0.851 765 N CB -0.263 38.291 38.487 0.112 0.000 1.027 765 N HN 0.164 nan 8.380 nan 0.000 0.422 766 G N 1.301 110.232 108.800 0.219 0.000 2.442 766 G HA2 -0.202 3.763 3.960 0.008 0.000 0.219 766 G HA3 -0.202 3.763 3.960 0.008 0.000 0.219 766 G C 1.546 176.489 174.900 0.072 0.000 1.141 766 G CA 0.458 45.743 45.100 0.309 0.000 0.763 766 G HN 0.148 nan 8.290 nan 0.000 0.554 767 L N -0.388 120.793 121.223 -0.069 0.000 2.093 767 L HA 0.015 4.360 4.340 0.008 0.000 0.208 767 L C 2.951 179.690 176.870 -0.219 0.000 1.085 767 L CA 1.162 55.783 54.840 -0.365 0.000 0.755 767 L CB -0.182 41.719 42.059 -0.263 0.000 0.904 767 L HN 0.144 nan 8.230 nan 0.000 0.435 768 K N -0.686 119.671 120.400 -0.071 0.000 2.026 768 K HA -0.139 4.185 4.320 0.008 0.000 0.208 768 K C 1.991 178.610 176.600 0.031 0.000 1.048 768 K CA 1.279 57.553 56.287 -0.022 0.000 0.929 768 K CB -0.198 32.303 32.500 0.001 0.000 0.713 768 K HN 0.044 nan 8.250 nan 0.000 0.439 769 V N 1.200 121.164 119.914 0.082 0.000 2.343 769 V HA -0.281 3.844 4.120 0.008 0.000 0.247 769 V C 2.276 178.479 176.094 0.181 0.000 1.051 769 V CA 2.103 64.515 62.300 0.187 0.000 1.036 769 V CB -0.718 31.269 31.823 0.273 0.000 0.654 769 V HN 0.395 nan 8.190 nan 0.000 0.451 770 A N -0.343 122.469 122.820 -0.014 0.000 1.933 770 A HA -0.216 4.108 4.320 0.008 0.000 0.218 770 A C 2.301 179.789 177.584 -0.161 0.000 1.175 770 A CA 1.826 53.719 52.037 -0.241 0.000 0.628 770 A CB -0.379 18.129 19.000 -0.821 0.000 0.814 770 A HN 0.556 nan 8.150 nan 0.000 0.444 771 K N -1.514 118.802 120.400 -0.141 0.000 2.103 771 K HA -0.056 4.268 4.320 0.008 0.000 0.204 771 K C 1.820 178.418 176.600 -0.004 0.000 1.052 771 K CA 1.323 57.555 56.287 -0.091 0.000 0.945 771 K CB -0.349 32.097 32.500 -0.091 0.000 0.722 771 K HN 0.564 nan 8.250 nan 0.000 0.443 772 F N 2.148 122.058 119.950 -0.067 0.000 2.095 772 F HA -0.216 4.317 4.527 0.010 0.000 0.298 772 F C 1.867 177.653 175.800 -0.023 0.000 1.104 772 F CA 1.316 59.297 58.000 -0.032 0.000 1.232 772 F CB -0.124 38.861 39.000 -0.026 0.000 0.987 772 F HN -0.120 nan 8.300 nan 0.000 0.475 773 L N 0.154 121.225 121.223 -0.253 0.000 2.093 773 L HA -0.195 4.150 4.340 0.008 0.000 0.208 773 L C 2.506 179.233 176.870 -0.239 0.000 1.085 773 L CA 1.726 56.336 54.840 -0.383 0.000 0.755 773 L CB -0.787 41.074 42.059 -0.330 0.000 0.904 773 L HN 0.254 nan 8.230 nan 0.000 0.435 774 E N 0.374 120.488 120.200 -0.143 0.000 2.110 774 E HA -0.281 4.074 4.350 0.008 0.000 0.193 774 E C 1.938 178.484 176.600 -0.089 0.000 0.988 774 E CA 1.448 57.797 56.400 -0.085 0.000 0.804 774 E CB 0.177 29.832 29.700 -0.074 0.000 0.745 774 E HN 0.563 nan 8.360 nan 0.000 0.458 775 Q N -0.607 119.118 119.800 -0.125 0.000 2.403 775 Q HA 0.010 4.354 4.340 0.008 0.000 0.203 775 Q C 0.394 176.304 176.000 -0.151 0.000 0.932 775 Q CA 0.459 56.195 55.803 -0.112 0.000 0.945 775 Q CB -0.049 28.639 28.738 -0.083 0.000 1.045 775 Q HN 0.168 nan 8.270 nan 0.000 0.511 776 H N 2.006 120.885 119.070 -0.318 0.000 2.610 776 H HA 0.013 4.573 4.556 0.008 0.000 0.336 776 H C 0.894 176.118 175.328 -0.173 0.000 1.087 776 H CA 0.456 56.308 56.048 -0.326 0.000 1.405 776 H CB 1.228 30.671 29.762 -0.531 0.000 1.460 776 H HN 0.485 nan 8.280 nan 0.000 0.538 777 E N 4.592 124.570 120.200 -0.370 0.000 2.268 777 E HA -0.170 4.185 4.350 0.008 0.000 0.195 777 E C 0.505 177.123 176.600 0.030 0.000 0.995 777 E CA 1.065 57.376 56.400 -0.148 0.000 0.836 777 E CB 0.019 29.603 29.700 -0.192 0.000 0.763 777 E HN 0.563 nan 8.360 nan 0.000 0.491 778 K N 0.001 120.553 120.400 0.254 0.000 2.400 778 K HA 0.148 4.472 4.320 0.008 0.000 0.194 778 K C 0.255 176.942 176.600 0.146 0.000 1.033 778 K CA -0.020 56.392 56.287 0.208 0.000 1.021 778 K CB 0.449 33.088 32.500 0.232 0.000 0.808 778 K HN 0.113 nan 8.250 nan 0.000 0.505 779 I N 1.406 122.053 120.570 0.129 0.000 2.331 779 I HA 0.022 4.197 4.170 0.008 0.000 0.292 779 I C 1.505 177.680 176.117 0.096 0.000 0.998 779 I CA -0.084 61.280 61.300 0.107 0.000 1.267 779 I CB 1.397 39.417 38.000 0.033 0.000 1.386 779 I HN -0.202 nan 8.210 nan 0.000 0.476 780 V N 6.318 126.304 119.914 0.119 0.000 2.283 780 V HA -0.140 3.985 4.120 0.008 0.000 0.243 780 V C 0.807 176.960 176.094 0.098 0.000 1.039 780 V CA 1.637 63.994 62.300 0.096 0.000 1.016 780 V CB -0.601 31.278 31.823 0.095 0.000 0.650 780 V HN 0.913 nan 8.190 nan 0.000 0.449 781 K N -1.610 118.873 120.400 0.138 0.000 2.548 781 K HA 0.719 5.044 4.320 0.008 0.000 0.282 781 K C -1.794 174.933 176.600 0.211 0.000 1.006 781 K CA -0.796 55.577 56.287 0.144 0.000 0.892 781 K CB 2.424 35.006 32.500 0.137 0.000 1.499 781 K HN -0.220 nan 8.250 nan 0.000 0.433 782 V N 1.039 121.070 119.914 0.196 0.000 2.525 782 V HA 0.336 4.461 4.120 0.008 0.000 0.299 782 V C -0.936 175.276 176.094 0.196 0.000 1.034 782 V CA -0.839 61.608 62.300 0.246 0.000 0.863 782 V CB 1.645 33.549 31.823 0.135 0.000 0.999 782 V HN 0.833 nan 8.190 nan 0.000 0.423 783 N N 3.544 122.376 118.700 0.221 0.000 3.229 783 N HA 0.187 4.932 4.740 0.008 0.000 0.275 783 N C -0.831 174.478 175.510 -0.335 0.000 1.225 783 N CA -0.261 52.786 53.050 -0.004 0.000 1.119 783 N CB 0.161 38.755 38.487 0.179 0.000 1.392 783 N HN 0.674 nan 8.380 nan 0.000 0.520 784 H N 2.315 121.032 119.070 -0.588 0.000 2.481 784 H HA 0.234 4.795 4.556 0.008 0.000 0.333 784 H C -1.962 172.894 175.328 -0.786 0.000 1.066 784 H CA -2.051 53.597 56.048 -0.667 0.000 1.209 784 H CB 2.065 31.329 29.762 -0.829 0.000 1.445 784 H HN 0.224 nan 8.280 nan 0.000 0.488 785 P HA -0.038 nan 4.420 nan 0.000 0.226 785 P C 1.103 178.350 177.300 -0.089 0.000 1.153 785 P CA 1.008 63.967 63.100 -0.235 0.000 0.777 785 P CB 0.056 31.742 31.700 -0.022 0.000 0.794 786 G N -0.489 108.104 108.800 -0.345 0.000 2.985 786 G HA2 0.111 4.075 3.960 0.008 0.000 0.209 786 G HA3 0.111 4.075 3.960 0.008 0.000 0.209 786 G C 0.564 175.161 174.900 -0.506 0.000 1.165 786 G CA -0.168 44.461 45.100 -0.785 0.000 0.776 786 G HN 0.210 nan 8.290 nan 0.000 0.541 787 L N 0.372 121.357 121.223 -0.397 0.000 2.326 787 L HA 0.278 4.623 4.340 0.008 0.000 0.278 787 L C 1.599 178.177 176.870 -0.487 0.000 1.092 787 L CA -0.604 53.997 54.840 -0.400 0.000 0.810 787 L CB 1.631 43.544 42.059 -0.243 0.000 1.153 787 L HN 0.081 nan 8.230 nan 0.000 0.439 788 E N 1.256 121.167 120.200 -0.483 0.000 2.130 788 E HA -0.230 4.125 4.350 0.008 0.000 0.196 788 E C 1.929 178.454 176.600 -0.126 0.000 0.998 788 E CA 1.873 58.054 56.400 -0.365 0.000 0.806 788 E CB 0.184 29.772 29.700 -0.187 0.000 0.738 788 E HN 0.737 nan 8.360 nan 0.000 0.459 789 S N -0.883 114.777 115.700 -0.067 0.000 2.489 789 S HA -0.060 4.415 4.470 0.008 0.000 0.228 789 S C 0.650 175.303 174.600 0.089 0.000 0.995 789 S CA -0.291 57.916 58.200 0.012 0.000 0.934 789 S CB -0.309 62.901 63.200 0.016 0.000 0.771 789 S HN 0.219 nan 8.310 nan 0.000 0.522 790 F N 4.360 124.283 119.950 -0.045 0.000 2.495 790 F HA 0.443 4.976 4.527 0.009 0.000 0.365 790 F C -2.608 173.231 175.800 0.065 0.000 1.090 790 F CA -2.735 55.276 58.000 0.018 0.000 1.235 790 F CB 0.280 39.296 39.000 0.027 0.000 1.119 790 F HN -0.008 nan 8.300 nan 0.000 0.562 791 P HA 0.218 nan 4.420 nan 0.000 0.267 791 P C 0.232 177.339 177.300 -0.321 0.000 1.209 791 P CA 0.878 63.745 63.100 -0.389 0.000 0.763 791 P CB 0.594 32.033 31.700 -0.436 0.000 0.816 792 G N 2.174 110.938 108.800 -0.060 0.000 2.143 792 G HA2 -0.333 3.632 3.960 0.008 0.000 0.249 792 G HA3 -0.333 3.632 3.960 0.008 0.000 0.249 792 G C 1.115 176.130 174.900 0.192 0.000 0.981 792 G CA 0.424 45.553 45.100 0.047 0.000 0.665 792 G HN 0.756 nan 8.290 nan 0.000 0.528 793 H N 0.488 119.653 119.070 0.158 0.000 2.353 793 H HA -0.091 4.470 4.556 0.008 0.000 0.300 793 H C 2.077 177.496 175.328 0.151 0.000 1.090 793 H CA 1.865 58.032 56.048 0.199 0.000 1.327 793 H CB 0.158 30.015 29.762 0.158 0.000 1.383 793 H HN 0.420 nan 8.280 nan 0.000 0.508 794 D N 0.815 121.192 120.400 -0.037 0.000 2.104 794 D HA -0.136 4.509 4.640 0.008 0.000 0.194 794 D C 2.492 178.749 176.300 -0.071 0.000 0.994 794 D CA 1.160 55.098 54.000 -0.103 0.000 0.830 794 D CB -0.336 40.461 40.800 -0.005 0.000 0.959 794 D HN 0.463 nan 8.370 nan 0.000 0.452 795 I N 0.872 121.439 120.570 -0.005 0.000 2.226 795 I HA -0.265 3.910 4.170 0.008 0.000 0.245 795 I C 2.366 178.499 176.117 0.025 0.000 1.100 795 I CA 1.166 62.475 61.300 0.014 0.000 1.374 795 I CB -0.162 37.861 38.000 0.037 0.000 1.057 795 I HN -0.057 nan 8.210 nan 0.000 0.413 796 A N 0.200 123.064 122.820 0.073 0.000 1.969 796 A HA -0.213 4.112 4.320 0.008 0.000 0.218 796 A C 2.393 180.017 177.584 0.067 0.000 1.169 796 A CA 1.442 53.561 52.037 0.137 0.000 0.635 796 A CB -0.415 18.771 19.000 0.311 0.000 0.810 796 A HN 0.338 nan 8.150 nan 0.000 0.445 797 K N 0.099 120.485 120.400 -0.023 0.000 2.116 797 K HA -0.086 4.238 4.320 0.008 0.000 0.203 797 K C 1.768 178.317 176.600 -0.086 0.000 1.052 797 K CA 1.341 57.580 56.287 -0.081 0.000 0.952 797 K CB -0.135 32.243 32.500 -0.202 0.000 0.729 797 K HN 0.456 nan 8.250 nan 0.000 0.446 798 K N 0.280 120.641 120.400 -0.065 0.000 2.062 798 K HA -0.094 4.230 4.320 0.008 0.000 0.205 798 K C 2.073 178.651 176.600 -0.037 0.000 1.051 798 K CA 1.322 57.582 56.287 -0.045 0.000 0.941 798 K CB 0.073 32.554 32.500 -0.032 0.000 0.719 798 K HN 0.244 nan 8.250 nan 0.000 0.440 799 Q N -0.378 119.406 119.800 -0.026 0.000 2.392 799 Q HA 0.174 4.519 4.340 0.008 0.000 0.203 799 Q C 0.399 176.387 176.000 -0.020 0.000 0.917 799 Q CA 0.254 56.048 55.803 -0.014 0.000 0.939 799 Q CB 0.503 29.243 28.738 0.003 0.000 1.063 799 Q HN 0.259 nan 8.270 nan 0.000 0.516 800 M N -0.397 119.170 119.600 -0.055 0.000 2.716 800 M HA 0.281 4.766 4.480 0.008 0.000 0.307 800 M C 0.347 176.552 176.300 -0.158 0.000 1.223 800 M CA -0.423 54.826 55.300 -0.086 0.000 0.871 800 M CB 1.896 34.430 32.600 -0.109 0.000 1.739 800 M HN -0.125 nan 8.290 nan 0.000 0.475 801 T N -2.631 111.850 114.554 -0.123 0.000 3.092 801 T HA 0.566 4.921 4.350 0.008 0.000 0.258 801 T C 0.394 174.882 174.700 -0.354 0.000 1.031 801 T CA 0.092 62.114 62.100 -0.129 0.000 0.925 801 T CB 0.035 68.923 68.868 0.034 0.000 1.036 801 T HN 0.953 nan 8.240 nan 0.000 0.544 802 G N -0.059 108.299 108.800 -0.736 0.000 2.428 802 G HA2 0.521 4.486 3.960 0.008 0.000 0.304 802 G HA3 0.521 4.486 3.960 0.008 0.000 0.304 802 G C -2.396 171.688 174.900 -1.361 0.000 1.303 802 G CA -1.063 43.137 45.100 -1.501 0.000 0.825 802 G HN 0.214 nan 8.290 nan 0.000 0.484 803 Y N -0.591 119.283 120.300 -0.711 0.000 2.492 803 Y HA 0.617 5.171 4.550 0.007 0.000 0.346 803 Y C 0.932 176.799 175.900 -0.056 0.000 0.997 803 Y CA -0.268 57.713 58.100 -0.197 0.000 1.025 803 Y CB 2.088 40.518 38.460 -0.050 0.000 1.263 803 Y HN 0.889 nan 8.280 nan 0.000 0.454 804 G N 0.226 109.096 108.800 0.116 0.000 2.716 804 G HA2 0.335 4.300 3.960 0.008 0.000 0.251 804 G HA3 0.335 4.300 3.960 0.008 0.000 0.251 804 G C 0.338 175.257 174.900 0.031 0.000 1.224 804 G CA -0.081 44.965 45.100 -0.090 0.000 0.891 804 G HN 0.762 nan 8.290 nan 0.000 0.561 805 S N -1.720 114.043 115.700 0.105 0.000 2.754 805 S HA 0.287 4.762 4.470 0.008 0.000 0.247 805 S C 0.270 175.039 174.600 0.283 0.000 1.031 805 S CA -0.390 57.975 58.200 0.276 0.000 1.014 805 S CB 0.384 63.803 63.200 0.364 0.000 0.918 805 S HN 0.436 nan 8.310 nan 0.000 0.519 806 T N 3.449 118.033 114.554 0.051 0.000 2.794 806 T HA 0.727 5.081 4.350 0.008 0.000 0.280 806 T C -0.711 174.011 174.700 0.036 0.000 0.987 806 T CA -0.465 61.549 62.100 -0.143 0.000 0.993 806 T CB 0.496 68.996 68.868 -0.613 0.000 0.939 806 T HN 0.526 nan 8.240 nan 0.000 0.449 807 F N 1.313 121.254 119.950 -0.014 0.000 2.773 807 F HA 0.765 5.296 4.527 0.007 0.000 0.314 807 F C -2.235 173.639 175.800 0.122 0.000 1.160 807 F CA -1.940 56.090 58.000 0.049 0.000 0.920 807 F CB 0.682 39.672 39.000 -0.017 0.000 1.323 807 F HN 0.478 nan 8.300 nan 0.000 0.457 808 L N 1.065 122.450 121.223 0.270 0.000 2.323 808 L HA 0.993 5.338 4.340 0.008 0.000 0.265 808 L C -1.105 175.949 176.870 0.308 0.000 1.012 808 L CA -1.280 53.618 54.840 0.095 0.000 0.820 808 L CB 1.783 43.833 42.059 -0.014 0.000 1.334 808 L HN 0.861 nan 8.230 nan 0.000 0.427 809 F N -1.943 118.075 119.950 0.114 0.000 2.629 809 F HA 0.773 5.305 4.527 0.008 0.000 0.316 809 F C -0.581 175.272 175.800 0.088 0.000 1.081 809 F CA -0.886 57.194 58.000 0.134 0.000 0.954 809 F CB 1.559 40.654 39.000 0.159 0.000 1.337 809 F HN 0.804 nan 8.300 nan 0.000 0.474 810 E N 2.735 123.093 120.200 0.264 0.000 2.158 810 E HA 0.397 4.752 4.350 0.008 0.000 0.271 810 E C -1.012 175.705 176.600 0.195 0.000 0.911 810 E CA -0.951 55.535 56.400 0.143 0.000 0.767 810 E CB 1.176 30.949 29.700 0.122 0.000 1.120 810 E HN 0.589 nan 8.360 nan 0.000 0.405 811 M N 2.949 122.635 119.600 0.143 0.000 2.371 811 M HA 0.249 4.734 4.480 0.008 0.000 0.301 811 M C 0.931 177.298 176.300 0.111 0.000 1.173 811 M CA -0.121 55.266 55.300 0.144 0.000 1.020 811 M CB 0.615 33.288 32.600 0.122 0.000 1.490 811 M HN 0.477 nan 8.290 nan 0.000 0.485 812 K N 0.322 120.780 120.400 0.096 0.000 2.288 812 K HA -0.014 4.311 4.320 0.008 0.000 0.201 812 K C 0.517 177.166 176.600 0.081 0.000 1.048 812 K CA 0.706 57.040 56.287 0.079 0.000 0.956 812 K CB 0.127 32.666 32.500 0.066 0.000 0.746 812 K HN 0.799 nan 8.250 nan 0.000 0.461 813 S N -1.827 113.926 115.700 0.089 0.000 2.625 813 S HA 0.192 4.667 4.470 0.008 0.000 0.271 813 S C 0.237 174.923 174.600 0.143 0.000 1.161 813 S CA -1.015 57.252 58.200 0.112 0.000 0.820 813 S CB 0.423 63.675 63.200 0.088 0.000 1.137 813 S HN 0.113 nan 8.310 nan 0.000 0.470 814 F N 1.350 121.326 119.950 0.044 0.000 2.146 814 F HA 0.050 4.582 4.527 0.008 0.000 0.298 814 F C 2.303 178.107 175.800 0.006 0.000 1.096 814 F CA 2.120 60.141 58.000 0.036 0.000 1.275 814 F CB -0.164 38.852 39.000 0.027 0.000 1.008 814 F HN 0.776 nan 8.300 nan 0.000 0.480 815 E N 0.942 121.051 120.200 -0.151 0.000 2.058 815 E HA -0.217 4.138 4.350 0.008 0.000 0.194 815 E C 2.254 178.741 176.600 -0.189 0.000 0.997 815 E CA 1.556 57.824 56.400 -0.220 0.000 0.801 815 E CB -0.734 28.944 29.700 -0.038 0.000 0.746 815 E HN 0.470 nan 8.360 nan 0.000 0.450 816 A N 0.613 123.384 122.820 -0.082 0.000 1.883 816 A HA -0.159 4.166 4.320 0.008 0.000 0.217 816 A C 2.425 179.978 177.584 -0.051 0.000 1.186 816 A CA 2.516 54.533 52.037 -0.034 0.000 0.624 816 A CB -1.069 17.945 19.000 0.023 0.000 0.822 816 A HN 0.347 nan 8.150 nan 0.000 0.444 817 A N -0.346 122.424 122.820 -0.084 0.000 1.877 817 A HA -0.189 4.136 4.320 0.008 0.000 0.216 817 A C 2.145 179.628 177.584 -0.169 0.000 1.186 817 A CA 2.129 54.123 52.037 -0.072 0.000 0.620 817 A CB -0.513 18.483 19.000 -0.005 0.000 0.822 817 A HN 0.576 nan 8.150 nan 0.000 0.443 818 K N -0.169 119.990 120.400 -0.402 0.000 2.063 818 K HA -0.195 4.130 4.320 0.008 0.000 0.208 818 K C 2.080 178.579 176.600 -0.168 0.000 1.048 818 K CA 1.858 57.899 56.287 -0.410 0.000 0.928 818 K CB -0.183 31.906 32.500 -0.684 0.000 0.713 818 K HN 0.441 nan 8.250 nan 0.000 0.442 819 K N 0.359 120.703 120.400 -0.093 0.000 2.026 819 K HA -0.173 4.151 4.320 0.008 0.000 0.208 819 K C 2.143 178.836 176.600 0.156 0.000 1.048 819 K CA 1.468 57.802 56.287 0.078 0.000 0.929 819 K CB -0.242 32.277 32.500 0.032 0.000 0.713 819 K HN 0.113 nan 8.250 nan 0.000 0.439 820 L N 1.038 122.303 121.223 0.070 0.000 1.994 820 L HA -0.163 4.181 4.340 0.008 0.000 0.208 820 L C 2.072 178.989 176.870 0.079 0.000 1.071 820 L CA 1.765 56.661 54.840 0.092 0.000 0.745 820 L CB -0.320 41.803 42.059 0.107 0.000 0.892 820 L HN 0.197 nan 8.230 nan 0.000 0.431 821 M N -0.967 118.651 119.600 0.030 0.000 2.279 821 M HA -0.188 4.297 4.480 0.008 0.000 0.264 821 M C 1.576 177.856 176.300 -0.033 0.000 1.062 821 M CA 1.651 56.954 55.300 0.005 0.000 1.099 821 M CB -0.267 32.319 32.600 -0.023 0.000 1.394 821 M HN 0.363 nan 8.290 nan 0.000 0.426 822 E N -1.645 118.509 120.200 -0.078 0.000 2.474 822 E HA -0.009 4.346 4.350 0.008 0.000 0.195 822 E C 0.196 176.550 176.600 -0.410 0.000 1.039 822 E CA 0.224 56.493 56.400 -0.218 0.000 0.881 822 E CB 0.283 29.821 29.700 -0.270 0.000 0.970 822 E HN 0.588 nan 8.360 nan 0.000 0.486 823 H N -0.453 118.611 119.070 -0.010 0.000 2.512 823 H HA 0.249 4.810 4.556 0.008 0.000 0.276 823 H C -0.396 174.934 175.328 0.004 0.000 1.126 823 H CA -0.215 55.831 56.048 -0.003 0.000 1.060 823 H CB 0.429 30.189 29.762 -0.004 0.000 1.646 823 H HN -0.082 nan 8.280 nan 0.000 0.571 824 L N 1.117 122.376 121.223 0.061 0.000 2.326 824 L HA 0.200 4.544 4.340 0.008 0.000 0.278 824 L C 0.885 177.772 176.870 0.028 0.000 1.092 824 L CA -0.353 54.516 54.840 0.048 0.000 0.810 824 L CB 1.168 43.251 42.059 0.040 0.000 1.153 824 L HN 0.161 nan 8.230 nan 0.000 0.439 825 K N 2.027 122.443 120.400 0.027 0.000 2.335 825 K HA 0.114 4.439 4.320 0.008 0.000 0.195 825 K C 1.328 177.934 176.600 0.010 0.000 1.058 825 K CA 0.540 56.837 56.287 0.017 0.000 0.988 825 K CB 0.493 33.005 32.500 0.019 0.000 0.880 825 K HN 0.452 nan 8.250 nan 0.000 0.513 826 V N 0.989 120.909 119.914 0.011 0.000 2.627 826 V HA 0.013 4.138 4.120 0.008 0.000 0.239 826 V C 1.235 177.335 176.094 0.009 0.000 1.077 826 V CA 0.184 62.488 62.300 0.007 0.000 1.103 826 V CB -0.124 31.700 31.823 0.003 0.000 0.802 826 V HN 0.086 nan 8.190 nan 0.000 0.482 827 C N 2.075 121.384 119.300 0.015 0.000 2.634 827 C HA 0.345 4.810 4.460 0.008 0.000 0.417 827 C C 0.921 175.918 174.990 0.012 0.000 1.334 827 C CA 0.084 59.112 59.018 0.018 0.000 1.829 827 C CB -0.828 26.930 27.740 0.029 0.000 2.665 827 C HN 0.490 nan 8.230 nan 0.000 0.614 828 T N 3.956 118.515 114.554 0.009 0.000 2.794 828 T HA 0.354 4.709 4.350 0.008 0.000 0.280 828 T C -0.273 174.430 174.700 0.005 0.000 0.987 828 T CA -0.369 61.734 62.100 0.004 0.000 0.993 828 T CB 1.022 69.891 68.868 0.003 0.000 0.939 828 T HN 0.469 nan 8.240 nan 0.000 0.449 829 L N 4.184 125.408 121.223 0.002 0.000 2.385 829 L HA 0.612 4.957 4.340 0.008 0.000 0.281 829 L C -0.069 176.807 176.870 0.009 0.000 1.106 829 L CA 0.422 55.265 54.840 0.005 0.000 0.856 829 L CB -1.154 40.903 42.059 -0.004 0.000 1.186 829 L HN 0.883 nan 8.230 nan 0.000 0.453 830 A N 3.918 126.748 122.820 0.016 0.000 2.590 830 A HA 0.600 4.925 4.320 0.008 0.000 0.294 830 A C -0.693 176.907 177.584 0.027 0.000 1.046 830 A CA -0.211 51.838 52.037 0.019 0.000 0.684 830 A CB 0.558 19.564 19.000 0.011 0.000 1.279 830 A HN 0.946 nan 8.150 nan 0.000 0.415 831 V N -0.264 119.672 119.914 0.036 0.000 3.596 831 V HA 0.890 5.015 4.120 0.008 0.000 0.288 831 V C 0.689 176.810 176.094 0.044 0.000 1.021 831 V CA 0.506 62.838 62.300 0.053 0.000 1.020 831 V CB 0.753 32.616 31.823 0.067 0.000 1.243 831 V HN 2.902 nan 8.190 nan 0.000 0.433 832 S N -0.503 115.236 115.700 0.066 0.000 3.998 832 S HA 0.000 4.475 4.470 0.008 0.000 0.668 832 S C -0.993 173.599 174.600 -0.014 0.000 1.288 832 S CA 0.541 58.761 58.200 0.033 0.000 1.411 832 S CB -1.120 62.082 63.200 0.003 0.000 0.368 832 S HN 2.533 nan 8.310 nan 0.000 1.206 833 L N -0.935 120.234 121.223 -0.090 0.000 2.720 833 L HA 0.881 5.226 4.340 0.008 0.000 0.261 833 L C 0.975 177.588 176.870 -0.428 0.000 1.046 833 L CA 0.032 54.744 54.840 -0.213 0.000 0.886 833 L CB 0.926 42.867 42.059 -0.197 0.000 1.493 833 L HN 2.177 nan 8.230 nan 0.000 0.407 834 G N -0.657 107.709 108.800 -0.724 0.000 2.143 834 G HA2 -0.208 3.757 3.960 0.008 0.000 0.248 834 G HA3 -0.208 3.757 3.960 0.008 0.000 0.248 834 G C 0.264 174.812 174.900 -0.587 0.000 0.991 834 G CA 0.150 44.420 45.100 -1.382 0.000 0.689 834 G HN 0.834 nan 8.290 nan 0.000 0.522 835 C N -0.368 118.770 119.300 -0.269 0.000 2.500 835 C HA 0.479 4.944 4.460 0.008 0.000 0.367 835 C C 2.563 177.573 174.990 0.033 0.000 1.283 835 C CA -0.104 58.853 59.018 -0.100 0.000 2.456 835 C CB 1.094 28.789 27.740 -0.074 0.000 2.457 835 C HN 0.876 nan 8.230 nan 0.000 0.632 836 V N -0.007 119.886 119.914 -0.035 0.000 2.490 836 V HA -0.057 4.068 4.120 0.008 0.000 0.250 836 V C 0.772 176.860 176.094 -0.011 0.000 1.061 836 V CA 1.819 64.087 62.300 -0.053 0.000 1.064 836 V CB -1.025 30.686 31.823 -0.188 0.000 0.670 836 V HN 0.938 nan 8.190 nan 0.000 0.461 837 D N -0.206 120.192 120.400 -0.005 0.000 2.268 837 D HA 0.217 4.862 4.640 0.008 0.000 0.249 837 D C -0.352 175.963 176.300 0.024 0.000 1.008 837 D CA -0.458 53.546 54.000 0.006 0.000 0.939 837 D CB 1.422 42.220 40.800 -0.004 0.000 1.170 837 D HN 0.135 nan 8.370 nan 0.000 0.468 838 T N 1.316 115.885 114.554 0.026 0.000 2.814 838 T HA 0.311 4.666 4.350 0.008 0.000 0.297 838 T C -0.087 174.620 174.700 0.011 0.000 0.956 838 T CA -0.390 61.728 62.100 0.030 0.000 1.123 838 T CB 0.156 69.046 68.868 0.037 0.000 0.902 838 T HN 0.160 nan 8.240 nan 0.000 0.528 839 L N 3.744 124.966 121.223 -0.002 0.000 2.330 839 L HA 0.717 5.061 4.340 0.008 0.000 0.271 839 L C -0.253 176.612 176.870 -0.009 0.000 1.013 839 L CA -0.783 54.052 54.840 -0.009 0.000 0.816 839 L CB 1.687 43.732 42.059 -0.023 0.000 1.287 839 L HN 0.625 nan 8.230 nan 0.000 0.435 840 I N 1.210 121.781 120.570 0.001 0.000 2.722 840 I HA 0.531 4.705 4.170 0.008 0.000 0.295 840 I C -1.369 174.755 176.117 0.012 0.000 1.161 840 I CA -0.150 61.152 61.300 0.003 0.000 1.032 840 I CB 2.202 40.218 38.000 0.027 0.000 1.244 840 I HN 0.855 nan 8.210 nan 0.000 0.421 841 E N 3.942 124.147 120.200 0.009 0.000 2.458 841 E HA 0.407 4.762 4.350 0.008 0.000 0.278 841 E C -1.666 174.974 176.600 0.067 0.000 1.004 841 E CA -0.802 55.626 56.400 0.046 0.000 0.823 841 E CB 1.144 30.877 29.700 0.055 0.000 1.396 841 E HN 0.541 nan 8.360 nan 0.000 0.463 842 H N 0.671 119.745 119.070 0.006 0.000 2.725 842 H HA 0.394 4.955 4.556 0.008 0.000 0.283 842 H C -2.156 173.194 175.328 0.036 0.000 1.110 842 H CA -2.294 53.765 56.048 0.018 0.000 1.289 842 H CB 1.551 31.356 29.762 0.071 0.000 1.400 842 H HN 0.330 nan 8.280 nan 0.000 0.493 843 P HA -0.162 nan 4.420 nan 0.000 0.216 843 P C 1.246 178.473 177.300 -0.121 0.000 1.150 843 P CA 1.798 64.841 63.100 -0.096 0.000 0.837 843 P CB 0.211 31.828 31.700 -0.139 0.000 0.786 844 A N 0.039 122.650 122.820 -0.348 0.000 1.940 844 A HA -0.181 4.144 4.320 0.008 0.000 0.219 844 A C 2.177 179.756 177.584 -0.009 0.000 1.176 844 A CA 2.482 54.413 52.037 -0.178 0.000 0.631 844 A CB -1.320 17.556 19.000 -0.207 0.000 0.814 844 A HN 0.375 nan 8.150 nan 0.000 0.446 845 S N -2.889 112.893 115.700 0.136 0.000 2.559 845 S HA 0.428 4.903 4.470 0.008 0.000 0.226 845 S C 1.199 175.867 174.600 0.115 0.000 1.000 845 S CA 0.299 58.599 58.200 0.165 0.000 0.948 845 S CB 0.019 63.366 63.200 0.246 0.000 0.870 845 S HN 0.447 nan 8.310 nan 0.000 0.497 846 M N 1.371 121.032 119.600 0.100 0.000 3.119 846 M HA 0.176 4.660 4.480 0.008 0.000 0.160 846 M C 2.336 178.647 176.300 0.018 0.000 1.675 846 M CA 0.995 56.334 55.300 0.065 0.000 1.577 846 M CB -0.692 31.962 32.600 0.091 0.000 0.826 846 M HN 0.281 nan 8.290 nan 0.000 0.549 847 T N -1.753 112.826 114.554 0.041 0.000 2.833 847 T HA -0.140 4.215 4.350 0.008 0.000 0.269 847 T C 0.979 175.514 174.700 -0.274 0.000 1.054 847 T CA 1.650 63.725 62.100 -0.042 0.000 1.135 847 T CB -0.483 68.451 68.868 0.111 0.000 0.869 847 T HN 0.417 nan 8.240 nan 0.000 0.466 848 H N -0.378 118.629 119.070 -0.104 0.000 2.785 848 H HA 0.724 5.284 4.556 0.008 0.000 0.268 848 H C 1.963 177.234 175.328 -0.095 0.000 1.153 848 H CA -0.082 55.894 56.048 -0.119 0.000 1.111 848 H CB 0.101 29.798 29.762 -0.108 0.000 1.633 848 H HN 0.422 nan 8.280 nan 0.000 0.576 849 A N 0.847 123.657 122.820 -0.016 0.000 1.978 849 A HA -0.110 4.215 4.320 0.008 0.000 0.220 849 A C 2.276 179.831 177.584 -0.048 0.000 1.170 849 A CA 1.743 53.766 52.037 -0.023 0.000 0.636 849 A CB -0.578 18.413 19.000 -0.015 0.000 0.810 849 A HN 0.435 nan 8.150 nan 0.000 0.448 850 A N -0.782 121.988 122.820 -0.084 0.000 2.178 850 A HA 0.408 4.733 4.320 0.008 0.000 0.211 850 A C 0.856 178.385 177.584 -0.091 0.000 1.157 850 A CA 0.119 52.100 52.037 -0.093 0.000 0.780 850 A CB -0.427 18.505 19.000 -0.115 0.000 0.828 850 A HN 0.252 nan 8.150 nan 0.000 0.476 851 V N 2.445 122.311 119.914 -0.081 0.000 2.557 851 V HA 0.060 4.185 4.120 0.008 0.000 0.301 851 V C -2.082 173.989 176.094 -0.038 0.000 1.026 851 V CA -0.900 61.368 62.300 -0.053 0.000 1.137 851 V CB 0.170 31.993 31.823 -0.001 0.000 0.917 851 V HN 0.294 nan 8.190 nan 0.000 0.484 852 P HA 0.016 nan 4.420 nan 0.000 0.265 852 P C 0.949 178.236 177.300 -0.021 0.000 1.187 852 P CA 0.040 63.121 63.100 -0.032 0.000 0.766 852 P CB 0.542 32.225 31.700 -0.028 0.000 0.820 853 E N 2.771 122.957 120.200 -0.023 0.000 2.097 853 E HA -0.239 4.115 4.350 0.008 0.000 0.196 853 E C 1.567 178.160 176.600 -0.013 0.000 1.000 853 E CA 1.456 57.845 56.400 -0.019 0.000 0.804 853 E CB -0.445 29.243 29.700 -0.021 0.000 0.740 853 E HN 0.581 nan 8.360 nan 0.000 0.454 854 N N 0.755 119.448 118.700 -0.011 0.000 2.094 854 N HA -0.195 4.550 4.740 0.008 0.000 0.191 854 N C 2.157 177.666 175.510 -0.001 0.000 1.023 854 N CA 1.417 54.464 53.050 -0.006 0.000 0.857 854 N CB -0.716 37.768 38.487 -0.005 0.000 1.013 854 N HN 0.239 nan 8.380 nan 0.000 0.426 855 I N 0.456 121.026 120.570 0.001 0.000 2.439 855 I HA -0.125 4.050 4.170 0.008 0.000 0.251 855 I C 2.722 178.843 176.117 0.007 0.000 1.139 855 I CA 0.559 61.864 61.300 0.009 0.000 1.438 855 I CB -0.208 37.799 38.000 0.013 0.000 1.085 855 I HN 0.019 nan 8.210 nan 0.000 0.427 856 M N 0.422 120.022 119.600 0.000 0.000 2.073 856 M HA -0.250 4.235 4.480 0.008 0.000 0.258 856 M C 2.524 178.818 176.300 -0.010 0.000 1.070 856 M CA 1.966 57.262 55.300 -0.006 0.000 1.103 856 M CB -0.889 31.703 32.600 -0.012 0.000 1.321 856 M HN 0.198 nan 8.290 nan 0.000 0.405 857 R N -0.126 120.369 120.500 -0.008 0.000 2.080 857 R HA -0.174 4.171 4.340 0.008 0.000 0.236 857 R C 2.163 178.462 176.300 -0.002 0.000 1.137 857 R CA 1.678 57.774 56.100 -0.006 0.000 0.943 857 R CB -0.281 30.016 30.300 -0.004 0.000 0.846 857 R HN 0.343 nan 8.270 nan 0.000 0.431 858 K N 0.352 120.754 120.400 0.003 0.000 2.280 858 K HA -0.174 4.151 4.320 0.008 0.000 0.202 858 K C 2.056 178.661 176.600 0.008 0.000 1.047 858 K CA 1.255 57.547 56.287 0.008 0.000 0.942 858 K CB 0.067 32.575 32.500 0.014 0.000 0.739 858 K HN 0.279 nan 8.250 nan 0.000 0.457 859 Q N -0.879 118.921 119.800 0.001 0.000 2.389 859 Q HA 0.026 4.370 4.340 0.008 0.000 0.204 859 Q C 0.773 176.762 176.000 -0.017 0.000 0.944 859 Q CA 0.613 56.410 55.803 -0.010 0.000 0.908 859 Q CB 0.546 29.269 28.738 -0.025 0.000 1.002 859 Q HN 0.471 nan 8.270 nan 0.000 0.493 860 G N 1.691 110.483 108.800 -0.013 0.000 2.198 860 G HA2 -0.265 3.700 3.960 0.008 0.000 0.257 860 G HA3 -0.265 3.700 3.960 0.008 0.000 0.257 860 G C -0.101 174.783 174.900 -0.026 0.000 1.042 860 G CA -0.046 45.048 45.100 -0.010 0.000 0.791 860 G HN 0.284 nan 8.290 nan 0.000 0.502 861 I N 1.687 122.228 120.570 -0.048 0.000 2.331 861 I HA 0.511 4.685 4.170 0.008 0.000 0.292 861 I C 0.924 177.003 176.117 -0.062 0.000 0.998 861 I CA 0.052 61.305 61.300 -0.078 0.000 1.267 861 I CB 1.466 39.395 38.000 -0.119 0.000 1.386 861 I HN 0.325 nan 8.210 nan 0.000 0.476 862 T N 2.467 116.984 114.554 -0.061 0.000 2.907 862 T HA 0.459 4.814 4.350 0.008 0.000 0.290 862 T C -2.369 172.312 174.700 -0.032 0.000 1.066 862 T CA -1.927 60.153 62.100 -0.033 0.000 1.012 862 T CB 1.891 70.760 68.868 0.002 0.000 1.184 862 T HN 0.185 nan 8.240 nan 0.000 0.522 863 P HA 0.136 nan 4.420 nan 0.000 0.237 863 P C 0.580 178.116 177.300 0.394 0.000 1.178 863 P CA 0.530 63.741 63.100 0.185 0.000 0.766 863 P CB 0.006 31.733 31.700 0.045 0.000 0.876 864 E N -0.894 119.426 120.200 0.200 0.000 2.478 864 E HA 0.080 4.434 4.350 0.008 0.000 0.194 864 E C 0.387 177.038 176.600 0.085 0.000 1.045 864 E CA 0.125 56.632 56.400 0.178 0.000 0.868 864 E CB -0.286 29.487 29.700 0.122 0.000 0.885 864 E HN 0.275 nan 8.360 nan 0.000 0.505 865 L N 0.900 122.124 121.223 0.001 0.000 2.326 865 L HA 0.356 4.701 4.340 0.008 0.000 0.278 865 L C -0.304 176.440 176.870 -0.210 0.000 1.092 865 L CA -0.771 53.994 54.840 -0.126 0.000 0.810 865 L CB 1.072 43.050 42.059 -0.136 0.000 1.153 865 L HN -0.172 nan 8.230 nan 0.000 0.439 866 V N 3.485 123.130 119.914 -0.448 0.000 2.540 866 V HA 0.428 4.553 4.120 0.008 0.000 0.302 866 V C -0.089 175.638 176.094 -0.612 0.000 1.035 866 V CA -0.684 61.295 62.300 -0.534 0.000 0.873 866 V CB 2.094 33.473 31.823 -0.741 0.000 0.992 866 V HN 0.688 nan 8.190 nan 0.000 0.428 867 R N 4.058 124.376 120.500 -0.302 0.000 2.294 867 R HA 0.670 5.015 4.340 0.008 0.000 0.319 867 R C -1.196 175.002 176.300 -0.170 0.000 0.984 867 R CA -0.457 55.521 56.100 -0.204 0.000 0.861 867 R CB 1.355 31.616 30.300 -0.064 0.000 1.104 867 R HN 0.770 nan 8.270 nan 0.000 0.451 868 I N 2.017 122.443 120.570 -0.240 0.000 2.569 868 I HA 0.242 4.416 4.170 0.008 0.000 0.296 868 I C -0.948 175.014 176.117 -0.258 0.000 1.028 868 I CA -0.349 60.829 61.300 -0.204 0.000 1.082 868 I CB 2.175 40.094 38.000 -0.135 0.000 1.264 868 I HN 0.524 nan 8.210 nan 0.000 0.429 869 S N 6.654 122.279 115.700 -0.125 0.000 2.577 869 S HA 0.425 4.900 4.470 0.008 0.000 0.294 869 S C -0.766 173.840 174.600 0.011 0.000 1.161 869 S CA -0.551 57.596 58.200 -0.089 0.000 1.143 869 S CB 0.461 63.588 63.200 -0.122 0.000 0.991 869 S HN 0.401 nan 8.310 nan 0.000 0.475 870 V N 5.595 125.573 119.914 0.108 0.000 2.470 870 V HA 0.415 4.540 4.120 0.008 0.000 0.276 870 V C 1.490 177.760 176.094 0.293 0.000 1.040 870 V CA 0.225 62.640 62.300 0.191 0.000 1.008 870 V CB 0.614 32.602 31.823 0.273 0.000 0.990 870 V HN 0.893 nan 8.190 nan 0.000 0.477 871 G N 3.948 112.868 108.800 0.200 0.000 2.504 871 G HA2 0.423 4.388 3.960 0.008 0.000 0.257 871 G HA3 0.423 4.388 3.960 0.008 0.000 0.257 871 G C 0.570 175.481 174.900 0.020 0.000 1.451 871 G CA -0.255 44.960 45.100 0.192 0.000 1.059 871 G HN 0.916 nan 8.290 nan 0.000 0.550 872 I N -2.210 118.286 120.570 -0.124 0.000 3.941 872 I HA 0.398 4.573 4.170 0.008 0.000 0.335 872 I C -0.124 175.947 176.117 -0.076 0.000 1.402 872 I CA -0.379 60.816 61.300 -0.176 0.000 1.112 872 I CB 0.026 37.855 38.000 -0.284 0.000 1.043 872 I HN 0.106 nan 8.210 nan 0.000 0.395 873 E N 2.312 122.490 120.200 -0.037 0.000 2.458 873 E HA -0.043 4.312 4.350 0.008 0.000 0.264 873 E C 0.348 176.936 176.600 -0.019 0.000 1.097 873 E CA -0.023 56.364 56.400 -0.022 0.000 0.973 873 E CB 0.122 29.816 29.700 -0.010 0.000 0.963 873 E HN 0.266 nan 8.360 nan 0.000 0.451 874 N N 1.127 119.816 118.700 -0.018 0.000 2.315 874 N HA -0.111 4.634 4.740 0.008 0.000 0.270 874 N C 0.545 176.042 175.510 -0.020 0.000 1.329 874 N CA 0.091 53.130 53.050 -0.019 0.000 0.860 874 N CB 0.615 39.090 38.487 -0.020 0.000 1.095 874 N HN 0.356 nan 8.380 nan 0.000 0.487 875 V N 2.407 122.311 119.914 -0.017 0.000 2.453 875 V HA -0.235 3.890 4.120 0.008 0.000 0.252 875 V C 1.574 177.635 176.094 -0.055 0.000 1.068 875 V CA 1.789 64.077 62.300 -0.020 0.000 1.070 875 V CB -0.442 31.371 31.823 -0.017 0.000 0.664 875 V HN 0.566 nan 8.190 nan 0.000 0.461 876 D N 0.176 120.540 120.400 -0.058 0.000 2.219 876 D HA -0.127 4.518 4.640 0.008 0.000 0.205 876 D C 1.906 178.155 176.300 -0.086 0.000 0.970 876 D CA 1.246 55.195 54.000 -0.084 0.000 0.851 876 D CB -0.234 40.528 40.800 -0.063 0.000 0.943 876 D HN 0.473 nan 8.370 nan 0.000 0.488 877 D N 0.156 120.522 120.400 -0.058 0.000 2.149 877 D HA -0.028 4.617 4.640 0.008 0.000 0.201 877 D C 2.307 178.575 176.300 -0.052 0.000 0.972 877 D CA 0.335 54.306 54.000 -0.048 0.000 0.835 877 D CB 0.029 40.812 40.800 -0.028 0.000 0.966 877 D HN 0.278 nan 8.370 nan 0.000 0.476 878 I N 0.837 121.379 120.570 -0.047 0.000 2.252 878 I HA -0.195 3.980 4.170 0.008 0.000 0.245 878 I C 2.450 178.516 176.117 -0.084 0.000 1.102 878 I CA 0.702 61.981 61.300 -0.035 0.000 1.385 878 I CB -0.123 37.878 38.000 0.002 0.000 1.064 878 I HN -0.077 nan 8.210 nan 0.000 0.414 879 I N 0.817 121.284 120.570 -0.171 0.000 2.226 879 I HA -0.278 3.896 4.170 0.008 0.000 0.245 879 I C 2.786 178.684 176.117 -0.365 0.000 1.100 879 I CA 1.360 62.419 61.300 -0.402 0.000 1.374 879 I CB -0.468 37.193 38.000 -0.566 0.000 1.057 879 I HN 0.193 nan 8.210 nan 0.000 0.413 880 A N 0.231 122.919 122.820 -0.220 0.000 1.933 880 A HA -0.276 4.049 4.320 0.008 0.000 0.218 880 A C 1.983 179.526 177.584 -0.069 0.000 1.175 880 A CA 2.140 54.096 52.037 -0.135 0.000 0.628 880 A CB -0.622 18.325 19.000 -0.088 0.000 0.814 880 A HN 0.407 nan 8.150 nan 0.000 0.444 881 D N 0.052 120.421 120.400 -0.052 0.000 2.092 881 D HA -0.134 4.511 4.640 0.008 0.000 0.193 881 D C 1.843 178.150 176.300 0.012 0.000 0.994 881 D CA 1.382 55.376 54.000 -0.010 0.000 0.828 881 D CB -0.243 40.556 40.800 -0.002 0.000 0.963 881 D HN 0.413 nan 8.370 nan 0.000 0.450 882 L N 0.027 121.256 121.223 0.010 0.000 2.083 882 L HA -0.122 4.223 4.340 0.008 0.000 0.209 882 L C 2.601 179.525 176.870 0.091 0.000 1.083 882 L CA 1.053 55.929 54.840 0.060 0.000 0.752 882 L CB -0.412 41.710 42.059 0.104 0.000 0.899 882 L HN 0.054 nan 8.230 nan 0.000 0.433 883 K N -0.145 120.311 120.400 0.094 0.000 2.001 883 K HA -0.244 4.081 4.320 0.008 0.000 0.208 883 K C 2.256 178.923 176.600 0.112 0.000 1.048 883 K CA 1.304 57.701 56.287 0.184 0.000 0.932 883 K CB -0.156 32.414 32.500 0.116 0.000 0.715 883 K HN 0.170 nan 8.250 nan 0.000 0.437 884 Q N 0.858 120.692 119.800 0.057 0.000 2.065 884 Q HA -0.257 4.088 4.340 0.008 0.000 0.213 884 Q C 1.811 177.836 176.000 0.041 0.000 1.012 884 Q CA 2.599 58.426 55.803 0.041 0.000 0.876 884 Q CB -0.464 28.290 28.738 0.027 0.000 0.954 884 Q HN 0.433 nan 8.270 nan 0.000 0.413 885 A N 0.611 123.460 122.820 0.049 0.000 1.898 885 A HA -0.083 4.241 4.320 0.008 0.000 0.216 885 A C 2.380 179.981 177.584 0.030 0.000 1.181 885 A CA 1.263 53.331 52.037 0.052 0.000 0.620 885 A CB -0.741 18.308 19.000 0.083 0.000 0.819 885 A HN 0.453 nan 8.150 nan 0.000 0.442 886 L N -0.080 121.158 121.223 0.026 0.000 2.349 886 L HA -0.131 4.214 4.340 0.008 0.000 0.220 886 L C 0.193 177.108 176.870 0.074 0.000 1.130 886 L CA 0.666 55.513 54.840 0.011 0.000 0.791 886 L CB -0.411 41.551 42.059 -0.161 0.000 0.918 886 L HN 0.444 nan 8.230 nan 0.000 0.444 887 E N 0.746 120.987 120.200 0.068 0.000 2.092 887 E HA 0.659 5.014 4.350 0.008 0.000 0.271 887 E C -0.617 175.983 176.600 -0.001 0.000 0.919 887 E CA -0.178 56.254 56.400 0.054 0.000 0.760 887 E CB 1.687 31.428 29.700 0.068 0.000 1.106 887 E HN 0.114 nan 8.360 nan 0.000 0.408 888 L N 0.000 121.213 121.223 -0.017 0.000 2.949 888 L HA 0.000 4.345 4.340 0.008 0.000 0.249 888 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 888 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502