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 3aej_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 VSKYINGHGD 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 0.000 177.581 177.584 -0.006 0.000 1.274 503 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 503 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 504 Q N 0.494 120.290 119.800 -0.007 0.000 2.421 504 Q HA 0.260 4.605 4.340 0.008 0.000 0.255 504 Q C -0.319 175.681 176.000 0.000 0.000 1.013 504 Q CA 0.105 55.906 55.803 -0.004 0.000 0.895 504 Q CB 0.666 29.402 28.738 -0.004 0.000 1.271 504 Q HN 0.738 nan 8.270 nan 0.000 0.460 505 D N 0.241 120.644 120.400 0.005 0.000 2.344 505 D HA -0.027 4.618 4.640 0.008 0.000 0.244 505 D C 0.663 176.966 176.300 0.005 0.000 1.134 505 D CA -0.249 53.755 54.000 0.007 0.000 0.930 505 D CB 0.707 41.514 40.800 0.012 0.000 1.175 505 D HN 0.430 nan 8.370 nan 0.000 0.437 506 I N 1.587 122.155 120.570 -0.003 0.000 2.264 506 I HA -0.243 3.932 4.170 0.008 0.000 0.248 506 I C 2.144 178.256 176.117 -0.009 0.000 1.111 506 I CA 2.106 63.397 61.300 -0.016 0.000 1.382 506 I CB -0.678 37.300 38.000 -0.036 0.000 1.060 506 I HN 0.737 nan 8.210 nan 0.000 0.418 507 T N -3.218 111.339 114.554 0.004 0.000 2.708 507 T HA -0.177 4.178 4.350 0.008 0.000 0.266 507 T C 1.855 176.579 174.700 0.041 0.000 1.037 507 T CA 2.061 64.171 62.100 0.017 0.000 1.146 507 T CB -1.339 67.544 68.868 0.025 0.000 0.865 507 T HN 0.337 nan 8.240 nan 0.000 0.435 508 T N 1.789 116.376 114.554 0.056 0.000 2.821 508 T HA -0.062 4.293 4.350 0.008 0.000 0.267 508 T C 2.264 177.035 174.700 0.119 0.000 1.046 508 T CA 1.680 63.843 62.100 0.105 0.000 1.139 508 T CB -0.921 67.985 68.868 0.064 0.000 0.871 508 T HN 0.508 nan 8.240 nan 0.000 0.454 509 T N 2.589 117.175 114.554 0.055 0.000 2.746 509 T HA 0.046 4.401 4.350 0.008 0.000 0.267 509 T C 1.954 176.669 174.700 0.025 0.000 1.039 509 T CA 0.903 63.025 62.100 0.036 0.000 1.142 509 T CB -0.438 68.431 68.868 0.002 0.000 0.866 509 T HN 0.260 nan 8.240 nan 0.000 0.444 510 L N 0.183 121.409 121.223 0.004 0.000 2.156 510 L HA 0.070 4.415 4.340 0.008 0.000 0.208 510 L C 2.316 179.169 176.870 -0.028 0.000 1.095 510 L CA 0.811 55.637 54.840 -0.023 0.000 0.770 510 L CB -0.447 41.593 42.059 -0.032 0.000 0.914 510 L HN 0.244 nan 8.230 nan 0.000 0.439 511 L N -1.360 119.861 121.223 -0.003 0.000 2.240 511 L HA -0.100 4.245 4.340 0.008 0.000 0.211 511 L C 0.311 177.029 176.870 -0.254 0.000 1.106 511 L CA 0.642 55.431 54.840 -0.085 0.000 0.793 511 L CB -0.131 41.917 42.059 -0.018 0.000 0.927 511 L HN 0.284 nan 8.230 nan 0.000 0.446 512 H N -0.866 118.205 119.070 0.002 0.000 2.418 512 H HA 0.269 4.828 4.556 0.006 0.000 0.238 512 H C -2.311 173.005 175.328 -0.022 0.000 1.403 512 H CA -1.822 54.231 56.048 0.008 0.000 1.419 512 H CB 0.251 30.031 29.762 0.029 0.000 1.463 512 H HN -0.028 nan 8.280 nan 0.000 0.515 513 P HA 0.102 nan 4.420 nan 0.000 0.274 513 P C -0.350 176.925 177.300 -0.041 0.000 1.231 513 P CA -0.626 62.451 63.100 -0.038 0.000 0.790 513 P CB 1.098 32.742 31.700 -0.093 0.000 0.951 514 K N 1.436 121.807 120.400 -0.049 0.000 2.416 514 K HA 0.539 4.864 4.320 0.008 0.000 0.283 514 K C 0.512 177.067 176.600 -0.075 0.000 1.037 514 K CA 0.126 56.384 56.287 -0.047 0.000 0.995 514 K CB -0.037 32.438 32.500 -0.041 0.000 0.938 514 K HN 0.824 nan 8.250 nan 0.000 0.475 515 G N 2.274 111.033 108.800 -0.069 0.000 2.337 515 G HA2 -0.040 3.925 3.960 0.008 0.000 0.310 515 G HA3 -0.040 3.925 3.960 0.008 0.000 0.310 515 G C -1.733 173.118 174.900 -0.081 0.000 1.534 515 G CA -1.024 44.037 45.100 -0.066 0.000 0.982 515 G HN 0.472 nan 8.290 nan 0.000 0.672 516 D N 0.239 120.629 120.400 -0.017 0.000 2.313 516 D HA 0.402 5.047 4.640 0.008 0.000 0.247 516 D C 0.329 176.623 176.300 -0.010 0.000 1.094 516 D CA 0.312 54.306 54.000 -0.011 0.000 0.925 516 D CB 0.711 41.536 40.800 0.042 0.000 1.188 516 D HN 0.401 nan 8.370 nan 0.000 0.430 517 H N -0.691 118.422 119.070 0.071 0.000 2.652 517 H HA 0.262 4.823 4.556 0.008 0.000 0.349 517 H C -0.200 175.123 175.328 -0.009 0.000 1.099 517 H CA -0.336 55.742 56.048 0.051 0.000 1.417 517 H CB 0.880 30.643 29.762 0.002 0.000 1.457 517 H HN -0.061 nan 8.280 nan 0.000 0.568 518 V N 5.383 125.341 119.914 0.073 0.000 2.348 518 V HA 0.007 4.131 4.120 0.008 0.000 0.270 518 V C 0.589 176.696 176.094 0.022 0.000 1.037 518 V CA -0.375 61.930 62.300 0.010 0.000 0.872 518 V CB 0.282 32.049 31.823 -0.094 0.000 1.002 518 V HN 0.800 nan 8.190 nan 0.000 0.464 519 L N 6.235 127.485 121.223 0.046 0.000 3.742 519 L HA -0.276 4.069 4.340 0.008 0.000 0.431 519 L C 0.964 177.954 176.870 0.200 0.000 1.220 519 L CA 0.409 55.317 54.840 0.113 0.000 0.863 519 L CB -1.719 40.382 42.059 0.069 0.000 1.751 519 L HN 1.058 nan 8.230 nan 0.000 0.922 520 H N -2.595 116.509 119.070 0.056 0.000 3.047 520 H HA -0.177 4.384 4.556 0.008 0.000 0.263 520 H C 1.059 176.393 175.328 0.009 0.000 1.168 520 H CA 1.101 57.160 56.048 0.018 0.000 1.152 520 H CB -1.055 28.703 29.762 -0.007 0.000 1.278 520 H HN 0.514 nan 8.280 nan 0.000 0.339 521 S N -0.367 115.407 115.700 0.124 0.000 2.510 521 S HA -0.016 4.459 4.470 0.008 0.000 0.279 521 S C 1.563 176.276 174.600 0.188 0.000 1.284 521 S CA -0.005 58.263 58.200 0.113 0.000 1.059 521 S CB 0.637 63.861 63.200 0.041 0.000 0.901 521 S HN 0.552 nan 8.310 nan 0.000 0.491 522 H N 4.124 123.238 119.070 0.073 0.000 2.276 522 H HA 0.052 4.612 4.556 0.007 0.000 0.301 522 H C 0.972 176.404 175.328 0.173 0.000 1.073 522 H CA 1.209 57.315 56.048 0.096 0.000 1.311 522 H CB -0.251 29.540 29.762 0.047 0.000 1.379 522 H HN 0.729 nan 8.280 nan 0.000 0.494 523 A N 0.493 123.355 122.820 0.069 0.000 2.388 523 A HA 0.147 4.472 4.320 0.008 0.000 0.257 523 A C -1.012 176.672 177.584 0.168 0.000 1.095 523 A CA -0.285 51.798 52.037 0.077 0.000 0.791 523 A CB -0.242 18.853 19.000 0.159 0.000 1.029 523 A HN 0.529 nan 8.150 nan 0.000 0.489 524 Y N 3.160 123.527 120.300 0.111 0.000 2.402 524 Y HA 0.354 4.908 4.550 0.007 0.000 0.333 524 Y C -1.871 174.134 175.900 0.174 0.000 1.076 524 Y CA -1.407 56.783 58.100 0.150 0.000 1.299 524 Y CB 0.428 38.970 38.460 0.137 0.000 1.197 524 Y HN 0.502 nan 8.280 nan 0.000 0.517 525 P HA 0.067 nan 4.420 nan 0.000 0.269 525 P C -0.762 176.491 177.300 -0.078 0.000 1.209 525 P CA 0.215 63.177 63.100 -0.231 0.000 0.776 525 P CB 0.495 31.866 31.700 -0.548 0.000 0.876 526 I N 2.967 123.417 120.570 -0.199 0.000 2.347 526 I HA 0.092 4.267 4.170 0.008 0.000 0.294 526 I C 0.262 176.278 176.117 -0.167 0.000 1.090 526 I CA -0.085 61.144 61.300 -0.117 0.000 1.314 526 I CB -0.470 37.353 38.000 -0.294 0.000 1.423 526 I HN 0.255 nan 8.210 nan 0.000 0.503 527 F N 4.912 124.848 119.950 -0.022 0.000 2.661 527 F HA 0.108 4.640 4.527 0.008 0.000 0.356 527 F C 1.205 176.952 175.800 -0.088 0.000 1.244 527 F CA -0.281 57.688 58.000 -0.052 0.000 1.290 527 F CB -0.087 38.924 39.000 0.018 0.000 1.677 527 F HN 0.482 nan 8.300 nan 0.000 0.649 528 Q N 2.368 122.141 119.800 -0.045 0.000 2.815 528 Q HA 0.121 4.466 4.340 0.008 0.000 0.235 528 Q C -0.159 175.779 176.000 -0.103 0.000 1.354 528 Q CA 0.137 55.898 55.803 -0.070 0.000 0.953 528 Q CB 0.062 28.737 28.738 -0.104 0.000 1.613 528 Q HN 0.416 nan 8.270 nan 0.000 0.572 529 T N -0.350 114.138 114.554 -0.111 0.000 2.900 529 T HA 0.471 4.826 4.350 0.008 0.000 0.303 529 T C 0.648 175.211 174.700 -0.228 0.000 1.142 529 T CA 0.058 62.034 62.100 -0.208 0.000 1.007 529 T CB 1.212 69.862 68.868 -0.363 0.000 1.156 529 T HN 0.453 nan 8.240 nan 0.000 0.490 530 S N 2.184 117.741 115.700 -0.239 0.000 2.384 530 S HA 0.243 4.718 4.470 0.008 0.000 0.217 530 S C 1.062 175.458 174.600 -0.339 0.000 1.041 530 S CA 0.417 58.440 58.200 -0.294 0.000 0.948 530 S CB -0.310 62.805 63.200 -0.142 0.000 0.872 530 S HN 0.740 nan 8.310 nan 0.000 0.512 531 T N 0.214 114.674 114.554 -0.156 0.000 2.927 531 T HA 0.706 5.061 4.350 0.008 0.000 0.286 531 T C -1.805 172.765 174.700 -0.217 0.000 1.040 531 T CA -0.801 61.330 62.100 0.052 0.000 1.010 531 T CB 0.833 69.819 68.868 0.196 0.000 1.177 531 T HN 0.200 nan 8.240 nan 0.000 0.546 532 F N 0.264 120.165 119.950 -0.081 0.000 2.577 532 F HA 0.562 5.094 4.527 0.008 0.000 0.318 532 F C 0.303 175.904 175.800 -0.333 0.000 1.065 532 F CA -0.777 57.139 58.000 -0.141 0.000 0.929 532 F CB 1.318 40.272 39.000 -0.077 0.000 1.237 532 F HN 0.548 nan 8.300 nan 0.000 0.468 533 C N 1.801 121.071 119.300 -0.051 0.000 2.459 533 C HA 0.551 5.016 4.460 0.008 0.000 0.374 533 C C -0.415 174.503 174.990 -0.120 0.000 1.241 533 C CA -0.659 58.278 59.018 -0.135 0.000 2.352 533 C CB -0.194 27.547 27.740 0.000 0.000 2.490 533 C HN 0.406 nan 8.230 nan 0.000 0.583 534 F N 1.015 121.039 119.950 0.124 0.000 2.492 534 F HA 0.314 4.846 4.527 0.008 0.000 0.327 534 F C 1.252 177.099 175.800 0.078 0.000 1.079 534 F CA -0.854 57.207 58.000 0.102 0.000 0.967 534 F CB 0.722 39.785 39.000 0.104 0.000 1.169 534 F HN 0.571 nan 8.300 nan 0.000 0.472 535 D N 0.169 120.738 120.400 0.281 0.000 2.194 535 D HA -0.011 4.634 4.640 0.008 0.000 0.204 535 D C 0.515 176.893 176.300 0.131 0.000 0.964 535 D CA 1.165 55.261 54.000 0.161 0.000 0.846 535 D CB 0.282 41.153 40.800 0.117 0.000 0.962 535 D HN 0.444 nan 8.370 nan 0.000 0.490 536 S N -2.266 113.511 115.700 0.128 0.000 2.643 536 S HA 0.271 4.745 4.470 0.008 0.000 0.270 536 S C 0.766 175.391 174.600 0.041 0.000 1.166 536 S CA -0.636 57.610 58.200 0.077 0.000 0.815 536 S CB 1.584 64.808 63.200 0.039 0.000 1.139 536 S HN -0.127 nan 8.310 nan 0.000 0.472 537 T N 1.123 115.689 114.554 0.021 0.000 2.708 537 T HA -0.148 4.207 4.350 0.008 0.000 0.266 537 T C 1.776 176.428 174.700 -0.080 0.000 1.037 537 T CA 2.148 64.237 62.100 -0.019 0.000 1.146 537 T CB -0.564 68.302 68.868 -0.004 0.000 0.865 537 T HN 0.660 nan 8.240 nan 0.000 0.435 538 Q N 0.952 120.719 119.800 -0.054 0.000 2.124 538 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 538 Q C 2.376 178.319 176.000 -0.096 0.000 0.977 538 Q CA 1.471 57.237 55.803 -0.062 0.000 0.850 538 Q CB -0.416 28.302 28.738 -0.033 0.000 0.901 538 Q HN 0.451 nan 8.270 nan 0.000 0.429 539 Q N -0.950 118.792 119.800 -0.097 0.000 2.079 539 Q HA -0.100 4.245 4.340 0.008 0.000 0.200 539 Q C 1.791 177.614 176.000 -0.296 0.000 0.974 539 Q CA 1.668 57.403 55.803 -0.114 0.000 0.840 539 Q CB -0.415 28.309 28.738 -0.022 0.000 0.898 539 Q HN 0.523 nan 8.270 nan 0.000 0.430 540 G N 0.298 108.744 108.800 -0.590 0.000 2.394 540 G HA2 -0.159 3.806 3.960 0.008 0.000 0.214 540 G HA3 -0.159 3.806 3.960 0.008 0.000 0.214 540 G C 1.520 176.107 174.900 -0.521 0.000 1.176 540 G CA 1.008 45.269 45.100 -1.399 0.000 0.786 540 G HN 0.483 nan 8.290 nan 0.000 0.533 541 A N 0.949 123.617 122.820 -0.254 0.000 1.933 541 A HA -0.049 4.276 4.320 0.008 0.000 0.218 541 A C 2.080 179.651 177.584 -0.022 0.000 1.175 541 A CA 2.132 54.123 52.037 -0.076 0.000 0.628 541 A CB -0.386 18.565 19.000 -0.081 0.000 0.814 541 A HN 0.274 nan 8.150 nan 0.000 0.444 542 D N 0.020 120.375 120.400 -0.076 0.000 2.097 542 D HA -0.099 4.546 4.640 0.008 0.000 0.195 542 D C 1.875 178.148 176.300 -0.045 0.000 0.989 542 D CA 0.954 54.923 54.000 -0.052 0.000 0.827 542 D CB -0.342 40.420 40.800 -0.064 0.000 0.966 542 D HN 0.430 nan 8.370 nan 0.000 0.456 543 L N -0.518 120.650 121.223 -0.093 0.000 2.191 543 L HA -0.124 4.221 4.340 0.008 0.000 0.212 543 L C 1.874 178.666 176.870 -0.131 0.000 1.103 543 L CA 0.567 55.333 54.840 -0.123 0.000 0.769 543 L CB -0.267 41.705 42.059 -0.146 0.000 0.908 543 L HN -0.009 nan 8.230 nan 0.000 0.438 544 F N -0.934 118.975 119.950 -0.068 0.000 2.802 544 F HA -0.044 4.488 4.527 0.009 0.000 0.300 544 F C 2.078 177.857 175.800 -0.035 0.000 1.168 544 F CA 0.610 58.592 58.000 -0.030 0.000 1.433 544 F CB -0.037 38.944 39.000 -0.032 0.000 1.115 544 F HN 0.066 nan 8.300 nan 0.000 0.582 545 M N -1.581 118.072 119.600 0.087 0.000 2.691 545 M HA 0.254 4.739 4.480 0.008 0.000 0.261 545 M C 1.042 177.343 176.300 0.001 0.000 1.227 545 M CA 0.345 55.670 55.300 0.041 0.000 1.197 545 M CB 0.262 32.874 32.600 0.019 0.000 1.294 545 M HN -0.061 nan 8.290 nan 0.000 0.508 546 G N 1.439 110.226 108.800 -0.022 0.000 2.643 546 G HA2 0.641 4.606 3.960 0.008 0.000 0.305 546 G HA3 0.641 4.606 3.960 0.008 0.000 0.305 546 G C -1.404 173.466 174.900 -0.051 0.000 1.387 546 G CA -0.600 44.477 45.100 -0.039 0.000 0.982 546 G HN 0.108 nan 8.290 nan 0.000 0.501 547 K N 1.494 121.863 120.400 -0.051 0.000 2.397 547 K HA 0.679 5.004 4.320 0.008 0.000 0.253 547 K C 0.549 177.113 176.600 -0.060 0.000 0.932 547 K CA -0.872 55.384 56.287 -0.051 0.000 0.795 547 K CB 2.821 35.299 32.500 -0.038 0.000 1.159 547 K HN 0.517 nan 8.250 nan 0.000 0.424 548 G N 1.901 110.663 108.800 -0.063 0.000 2.754 548 G HA2 0.040 4.005 3.960 0.008 0.000 0.205 548 G HA3 0.040 4.005 3.960 0.008 0.000 0.205 548 G C -0.382 174.465 174.900 -0.089 0.000 1.213 548 G CA -0.055 45.006 45.100 -0.065 0.000 0.616 548 G HN 0.427 nan 8.290 nan 0.000 0.900 549 E N 0.489 120.636 120.200 -0.088 0.000 2.210 549 E HA 0.609 4.964 4.350 0.008 0.000 0.266 549 E C -0.025 176.492 176.600 -0.140 0.000 0.883 549 E CA -0.176 56.152 56.400 -0.120 0.000 0.761 549 E CB 2.080 31.733 29.700 -0.079 0.000 1.156 549 E HN 0.618 nan 8.360 nan 0.000 0.412 550 G N 2.007 110.644 108.800 -0.271 0.000 2.369 550 G HA2 0.127 4.092 3.960 0.008 0.000 0.307 550 G HA3 0.127 4.092 3.960 0.008 0.000 0.307 550 G C -1.644 172.906 174.900 -0.583 0.000 1.327 550 G CA -1.024 43.903 45.100 -0.288 0.000 0.963 550 G HN 0.502 nan 8.290 nan 0.000 0.590 551 H N -1.405 117.471 119.070 -0.324 0.000 2.731 551 H HA 0.765 5.326 4.556 0.008 0.000 0.368 551 H C 1.036 176.141 175.328 -0.372 0.000 1.168 551 H CA -0.643 55.041 56.048 -0.606 0.000 1.181 551 H CB 2.138 31.013 29.762 -1.478 0.000 1.743 551 H HN 0.389 nan 8.280 nan 0.000 0.547 552 I N -0.515 119.968 120.570 -0.145 0.000 3.518 552 I HA 0.172 4.347 4.170 0.008 0.000 0.260 552 I C -0.814 175.497 176.117 0.323 0.000 1.148 552 I CA 0.021 61.370 61.300 0.082 0.000 1.440 552 I CB 0.735 38.660 38.000 -0.125 0.000 1.485 552 I HN 0.350 nan 8.210 nan 0.000 0.456 553 Y N -0.137 120.245 120.300 0.137 0.000 2.480 553 Y HA 0.276 4.831 4.550 0.009 0.000 0.329 553 Y C 0.797 176.811 175.900 0.189 0.000 1.127 553 Y CA -0.933 57.298 58.100 0.218 0.000 1.037 553 Y CB 1.816 40.355 38.460 0.132 0.000 1.320 553 Y HN -0.135 nan 8.280 nan 0.000 0.446 554 S N 3.173 118.758 115.700 -0.191 0.000 2.400 554 S HA -0.195 4.280 4.470 0.008 0.000 0.232 554 S C 1.934 176.495 174.600 -0.065 0.000 1.025 554 S CA 1.829 59.978 58.200 -0.085 0.000 0.993 554 S CB -0.179 62.927 63.200 -0.157 0.000 0.808 554 S HN 0.742 nan 8.310 nan 0.000 0.478 555 R N 0.873 121.334 120.500 -0.066 0.000 2.081 555 R HA 0.004 4.349 4.340 0.008 0.000 0.235 555 R C 1.992 178.355 176.300 0.104 0.000 1.131 555 R CA 1.165 57.316 56.100 0.085 0.000 0.960 555 R CB -0.282 30.164 30.300 0.244 0.000 0.856 555 R HN 0.361 nan 8.270 nan 0.000 0.436 556 L N -0.896 120.423 121.223 0.159 0.000 2.156 556 L HA 0.155 4.500 4.340 0.008 0.000 0.208 556 L C 0.845 177.733 176.870 0.031 0.000 1.095 556 L CA 0.652 55.546 54.840 0.090 0.000 0.770 556 L CB 0.052 42.157 42.059 0.076 0.000 0.914 556 L HN 0.397 nan 8.230 nan 0.000 0.439 557 G N -0.291 108.528 108.800 0.032 0.000 2.405 557 G HA2 0.125 4.090 3.960 0.008 0.000 0.312 557 G HA3 0.125 4.090 3.960 0.008 0.000 0.312 557 G C -1.967 172.942 174.900 0.016 0.000 1.579 557 G CA -0.588 44.526 45.100 0.025 0.000 0.933 557 G HN -0.085 nan 8.290 nan 0.000 0.628 558 N N 2.938 121.628 118.700 -0.016 0.000 2.346 558 N HA 0.458 5.203 4.740 0.008 0.000 0.289 558 N C -1.976 173.451 175.510 -0.139 0.000 1.027 558 N CA -1.874 51.141 53.050 -0.058 0.000 0.864 558 N CB 3.492 41.993 38.487 0.023 0.000 1.370 558 N HN 0.038 nan 8.380 nan 0.000 0.481 559 P HA -0.088 nan 4.420 nan 0.000 0.216 559 P C 1.016 178.308 177.300 -0.014 0.000 1.153 559 P CA 1.714 64.606 63.100 -0.346 0.000 0.858 559 P CB 0.292 31.428 31.700 -0.940 0.000 0.789 560 T N -0.989 113.676 114.554 0.184 0.000 2.777 560 T HA -0.081 4.274 4.350 0.008 0.000 0.266 560 T C 1.838 176.605 174.700 0.111 0.000 1.040 560 T CA 1.188 63.463 62.100 0.292 0.000 1.141 560 T CB -1.009 68.100 68.868 0.403 0.000 0.868 560 T HN -0.097 nan 8.240 nan 0.000 0.444 561 V N 1.568 121.529 119.914 0.078 0.000 2.358 561 V HA -0.147 3.978 4.120 0.008 0.000 0.246 561 V C 2.463 178.595 176.094 0.062 0.000 1.047 561 V CA 1.598 63.941 62.300 0.073 0.000 1.035 561 V CB -0.633 31.211 31.823 0.035 0.000 0.658 561 V HN 0.515 nan 8.190 nan 0.000 0.452 562 E N -0.476 119.721 120.200 -0.005 0.000 2.153 562 E HA -0.243 4.112 4.350 0.008 0.000 0.194 562 E C 2.394 178.941 176.600 -0.089 0.000 0.988 562 E CA 0.999 57.376 56.400 -0.039 0.000 0.811 562 E CB -0.145 29.535 29.700 -0.034 0.000 0.746 562 E HN 0.524 nan 8.360 nan 0.000 0.466 563 Q N -0.112 119.591 119.800 -0.162 0.000 2.061 563 Q HA -0.188 4.157 4.340 0.008 0.000 0.204 563 Q C 2.050 177.988 176.000 -0.103 0.000 0.984 563 Q CA 1.303 56.951 55.803 -0.260 0.000 0.846 563 Q CB -0.293 28.118 28.738 -0.545 0.000 0.902 563 Q HN 0.350 nan 8.270 nan 0.000 0.421 564 F N 1.634 121.501 119.950 -0.138 0.000 2.146 564 F HA -0.168 4.364 4.527 0.007 0.000 0.298 564 F C 2.042 177.800 175.800 -0.071 0.000 1.096 564 F CA 1.372 59.317 58.000 -0.091 0.000 1.275 564 F CB 0.103 39.069 39.000 -0.057 0.000 1.008 564 F HN 0.097 nan 8.300 nan 0.000 0.480 565 E N 0.175 120.300 120.200 -0.126 0.000 2.085 565 E HA -0.254 4.101 4.350 0.008 0.000 0.194 565 E C 2.031 178.501 176.600 -0.217 0.000 0.994 565 E CA 1.765 58.050 56.400 -0.193 0.000 0.801 565 E CB -0.252 29.412 29.700 -0.060 0.000 0.743 565 E HN 0.608 nan 8.360 nan 0.000 0.453 566 E N 0.124 120.221 120.200 -0.171 0.000 2.150 566 E HA -0.139 4.216 4.350 0.008 0.000 0.193 566 E C 2.046 178.543 176.600 -0.172 0.000 0.985 566 E CA 0.758 57.070 56.400 -0.147 0.000 0.814 566 E CB -0.010 29.616 29.700 -0.125 0.000 0.752 566 E HN 0.283 nan 8.360 nan 0.000 0.466 567 M N 0.165 119.627 119.600 -0.229 0.000 2.132 567 M HA -0.152 4.333 4.480 0.008 0.000 0.263 567 M C 2.326 178.466 176.300 -0.266 0.000 1.065 567 M CA 1.116 56.279 55.300 -0.228 0.000 1.122 567 M CB -0.015 32.450 32.600 -0.225 0.000 1.365 567 M HN 0.015 nan 8.290 nan 0.000 0.411 568 V N -0.768 118.904 119.914 -0.403 0.000 2.453 568 V HA -0.273 3.852 4.120 0.008 0.000 0.247 568 V C 2.385 178.376 176.094 -0.172 0.000 1.048 568 V CA 1.573 63.676 62.300 -0.328 0.000 1.049 568 V CB -0.600 30.963 31.823 -0.432 0.000 0.672 568 V HN 0.670 nan 8.190 nan 0.000 0.457 569 C N 1.117 120.326 119.300 -0.152 0.000 2.425 569 C HA -0.141 4.324 4.460 0.008 0.000 0.277 569 C C 3.330 178.278 174.990 -0.070 0.000 1.280 569 C CA 1.523 60.490 59.018 -0.084 0.000 1.744 569 C CB -1.063 26.633 27.740 -0.074 0.000 1.989 569 C HN 0.762 nan 8.230 nan 0.000 0.491 570 S N 0.056 115.704 115.700 -0.087 0.000 2.406 570 S HA -0.124 4.351 4.470 0.008 0.000 0.228 570 S C 1.842 176.406 174.600 -0.059 0.000 1.020 570 S CA 1.560 59.720 58.200 -0.066 0.000 0.965 570 S CB -0.749 62.410 63.200 -0.068 0.000 0.798 570 S HN 0.746 nan 8.310 nan 0.000 0.488 571 I N 1.094 121.618 120.570 -0.076 0.000 2.406 571 I HA -0.022 4.153 4.170 0.008 0.000 0.249 571 I C 2.238 178.329 176.117 -0.043 0.000 1.122 571 I CA 1.122 62.381 61.300 -0.068 0.000 1.431 571 I CB -0.028 37.914 38.000 -0.097 0.000 1.087 571 I HN 0.185 nan 8.210 nan 0.000 0.424 572 E N 1.002 121.183 120.200 -0.033 0.000 2.285 572 E HA -0.004 4.351 4.350 0.008 0.000 0.194 572 E C 1.325 177.923 176.600 -0.004 0.000 0.997 572 E CA 0.885 57.285 56.400 -0.001 0.000 0.845 572 E CB -0.103 29.610 29.700 0.022 0.000 0.782 572 E HN 0.620 nan 8.360 nan 0.000 0.491 573 G N 1.561 110.352 108.800 -0.015 0.000 2.256 573 G HA2 -0.203 3.762 3.960 0.008 0.000 0.272 573 G HA3 -0.203 3.762 3.960 0.008 0.000 0.272 573 G C 0.188 175.084 174.900 -0.007 0.000 1.076 573 G CA 0.356 45.448 45.100 -0.013 0.000 0.882 573 G HN 0.491 nan 8.290 nan 0.000 0.497 574 A N -0.794 122.022 122.820 -0.007 0.000 2.261 574 A HA 1.000 5.325 4.320 0.008 0.000 0.323 574 A C 1.432 179.016 177.584 0.000 0.000 1.107 574 A CA 0.380 52.419 52.037 0.003 0.000 0.883 574 A CB 0.981 19.988 19.000 0.012 0.000 1.251 574 A HN 1.677 nan 8.150 nan 0.000 0.502 575 A N -0.721 122.105 122.820 0.010 0.000 2.021 575 A HA 0.505 4.830 4.320 0.008 0.000 0.216 575 A C 1.066 178.654 177.584 0.007 0.000 1.163 575 A CA 1.430 53.473 52.037 0.009 0.000 0.676 575 A CB -0.369 18.642 19.000 0.019 0.000 0.818 575 A HN 2.172 nan 8.150 nan 0.000 0.453 576 G N -2.267 106.542 108.800 0.015 0.000 2.579 576 G HA2 0.492 4.457 3.960 0.008 0.000 0.292 576 G HA3 0.492 4.457 3.960 0.008 0.000 0.292 576 G C -1.288 173.628 174.900 0.026 0.000 1.484 576 G CA 0.004 45.111 45.100 0.012 0.000 0.813 576 G HN 0.276 nan 8.290 nan 0.000 0.515 577 S N -1.104 114.601 115.700 0.009 0.000 2.548 577 S HA 0.872 5.347 4.470 0.008 0.000 0.286 577 S C -0.236 174.376 174.600 0.019 0.000 1.098 577 S CA -0.162 58.053 58.200 0.026 0.000 0.930 577 S CB 1.885 65.070 63.200 -0.026 0.000 1.070 577 S HN 1.653 nan 8.310 nan 0.000 0.480 578 A N 1.480 124.337 122.820 0.062 0.000 2.343 578 A HA 0.862 5.187 4.320 0.008 0.000 0.316 578 A C -0.234 177.260 177.584 -0.150 0.000 1.104 578 A CA -0.699 51.293 52.037 -0.076 0.000 0.768 578 A CB 0.894 19.845 19.000 -0.082 0.000 1.213 578 A HN 1.030 nan 8.150 nan 0.000 0.456 579 A N 1.694 124.373 122.820 -0.235 0.000 2.304 579 A HA 0.879 5.204 4.320 0.008 0.000 0.301 579 A C -0.807 176.519 177.584 -0.429 0.000 1.132 579 A CA -0.185 51.809 52.037 -0.073 0.000 0.819 579 A CB 0.195 19.292 19.000 0.162 0.000 1.094 579 A HN 0.739 nan 8.150 nan 0.000 0.492 580 F N -0.419 119.609 119.950 0.131 0.000 2.620 580 F HA 0.539 5.070 4.527 0.008 0.000 0.320 580 F C 1.448 177.284 175.800 0.060 0.000 1.069 580 F CA -0.081 57.974 58.000 0.092 0.000 0.953 580 F CB 2.026 41.088 39.000 0.103 0.000 1.322 580 F HN 0.607 nan 8.300 nan 0.000 0.479 581 G N -0.283 108.666 108.800 0.249 0.000 2.679 581 G HA2 0.294 4.259 3.960 0.008 0.000 0.212 581 G HA3 0.294 4.259 3.960 0.008 0.000 0.212 581 G C -0.232 174.737 174.900 0.114 0.000 1.137 581 G CA 0.813 45.992 45.100 0.131 0.000 0.787 581 G HN 0.627 nan 8.290 nan 0.000 0.534 582 S N -3.380 112.412 115.700 0.154 0.000 2.578 582 S HA 0.500 4.975 4.470 0.008 0.000 0.272 582 S C 0.972 175.634 174.600 0.103 0.000 1.145 582 S CA 0.146 58.406 58.200 0.099 0.000 0.835 582 S CB 1.082 64.320 63.200 0.064 0.000 1.104 582 S HN 0.357 nan 8.310 nan 0.000 0.458 583 G N 0.875 109.717 108.800 0.071 0.000 2.442 583 G HA2 -0.132 3.833 3.960 0.008 0.000 0.219 583 G HA3 -0.132 3.833 3.960 0.008 0.000 0.219 583 G C 1.121 176.031 174.900 0.017 0.000 1.141 583 G CA 1.070 46.206 45.100 0.061 0.000 0.763 583 G HN 0.563 nan 8.290 nan 0.000 0.554 584 M N 1.148 120.760 119.600 0.020 0.000 2.159 584 M HA 0.028 4.513 4.480 0.008 0.000 0.263 584 M C 2.786 179.049 176.300 -0.062 0.000 1.063 584 M CA 1.075 56.377 55.300 0.003 0.000 1.110 584 M CB -1.643 30.981 32.600 0.041 0.000 1.374 584 M HN 0.261 nan 8.290 nan 0.000 0.411 585 G N -0.085 108.678 108.800 -0.062 0.000 2.418 585 G HA2 -0.087 3.878 3.960 0.008 0.000 0.217 585 G HA3 -0.087 3.878 3.960 0.008 0.000 0.217 585 G C 1.674 176.197 174.900 -0.628 0.000 1.158 585 G CA 1.224 46.236 45.100 -0.148 0.000 0.771 585 G HN 0.541 nan 8.290 nan 0.000 0.545 586 A N 0.652 123.086 122.820 -0.642 0.000 1.898 586 A HA 0.087 4.412 4.320 0.008 0.000 0.216 586 A C 2.404 179.769 177.584 -0.364 0.000 1.181 586 A CA 1.256 52.807 52.037 -0.811 0.000 0.620 586 A CB -0.317 18.578 19.000 -0.176 0.000 0.819 586 A HN 0.375 nan 8.150 nan 0.000 0.442 587 I N -0.320 120.161 120.570 -0.149 0.000 2.202 587 I HA -0.212 3.963 4.170 0.008 0.000 0.242 587 I C 2.704 178.790 176.117 -0.051 0.000 1.091 587 I CA 1.440 62.732 61.300 -0.014 0.000 1.368 587 I CB -0.340 37.653 38.000 -0.013 0.000 1.058 587 I HN 0.214 nan 8.210 nan 0.000 0.410 588 S N 0.369 116.011 115.700 -0.098 0.000 2.370 588 S HA -0.168 4.307 4.470 0.008 0.000 0.226 588 S C 2.155 176.647 174.600 -0.180 0.000 1.033 588 S CA 1.801 59.964 58.200 -0.063 0.000 1.011 588 S CB -0.236 62.960 63.200 -0.006 0.000 0.852 588 S HN 0.380 nan 8.310 nan 0.000 0.457 589 S N 1.309 116.874 115.700 -0.225 0.000 2.428 589 S HA 0.045 4.520 4.470 0.008 0.000 0.230 589 S C 1.892 176.352 174.600 -0.234 0.000 1.014 589 S CA 0.564 58.587 58.200 -0.295 0.000 0.957 589 S CB -0.127 63.040 63.200 -0.054 0.000 0.784 589 S HN 0.432 nan 8.310 nan 0.000 0.499 590 S N 0.962 116.621 115.700 -0.068 0.000 2.527 590 S HA -0.002 4.473 4.470 0.008 0.000 0.222 590 S C 1.984 176.742 174.600 0.263 0.000 0.985 590 S CA 1.052 59.355 58.200 0.172 0.000 0.921 590 S CB -0.049 63.260 63.200 0.183 0.000 0.772 590 S HN 0.837 nan 8.310 nan 0.000 0.529 591 T N -0.361 114.249 114.554 0.092 0.000 3.114 591 T HA 0.288 4.643 4.350 0.008 0.000 0.240 591 T C 1.569 176.259 174.700 -0.016 0.000 0.983 591 T CA -0.130 62.036 62.100 0.109 0.000 1.151 591 T CB -0.605 68.326 68.868 0.106 0.000 0.974 591 T HN 0.191 nan 8.240 nan 0.000 0.442 592 L N 1.471 122.558 121.223 -0.227 0.000 2.465 592 L HA 0.302 4.647 4.340 0.008 0.000 0.224 592 L C 2.938 179.467 176.870 -0.568 0.000 1.145 592 L CA 0.630 55.273 54.840 -0.328 0.000 0.834 592 L CB -0.439 41.451 42.059 -0.281 0.000 0.944 592 L HN 0.439 nan 8.230 nan 0.000 0.451 593 A N -0.609 121.718 122.820 -0.821 0.000 2.066 593 A HA -0.047 4.278 4.320 0.008 0.000 0.218 593 A C 1.724 178.884 177.584 -0.705 0.000 1.157 593 A CA 1.218 52.762 52.037 -0.821 0.000 0.670 593 A CB -0.267 18.149 19.000 -0.972 0.000 0.804 593 A HN 0.390 nan 8.150 nan 0.000 0.453 594 F N -1.086 118.808 119.950 -0.095 0.000 2.549 594 F HA 0.348 4.880 4.527 0.008 0.000 0.275 594 F C 0.530 176.313 175.800 -0.029 0.000 0.990 594 F CA -0.449 57.534 58.000 -0.029 0.000 1.274 594 F CB -0.103 38.886 39.000 -0.018 0.000 1.064 594 F HN -0.150 nan 8.300 nan 0.000 0.715 595 L N 3.007 124.308 121.223 0.130 0.000 2.410 595 L HA 0.212 4.557 4.340 0.008 0.000 0.273 595 L C -0.093 176.800 176.870 0.039 0.000 1.152 595 L CA -0.028 54.848 54.840 0.060 0.000 0.855 595 L CB 0.412 42.483 42.059 0.021 0.000 1.129 595 L HN 0.286 nan 8.230 nan 0.000 0.463 596 Q N 2.814 122.642 119.800 0.047 0.000 2.587 596 Q HA 0.401 4.746 4.340 0.008 0.000 0.293 596 Q C -0.828 175.207 176.000 0.058 0.000 1.083 596 Q CA -1.215 54.617 55.803 0.048 0.000 0.792 596 Q CB 1.656 30.420 28.738 0.044 0.000 1.484 596 Q HN 0.335 nan 8.270 nan 0.000 0.446 597 K N -0.303 120.137 120.400 0.066 0.000 2.504 597 K HA 0.027 4.352 4.320 0.008 0.000 0.278 597 K C 0.519 177.148 176.600 0.048 0.000 1.025 597 K CA 1.777 58.105 56.287 0.068 0.000 1.093 597 K CB -0.662 31.877 32.500 0.066 0.000 0.873 597 K HN 0.921 nan 8.250 nan 0.000 0.483 598 G N 3.255 112.081 108.800 0.043 0.000 2.213 598 G HA2 -0.204 3.761 3.960 0.008 0.000 0.236 598 G HA3 -0.204 3.761 3.960 0.008 0.000 0.236 598 G C -0.268 174.650 174.900 0.029 0.000 0.991 598 G CA 0.186 45.304 45.100 0.030 0.000 0.629 598 G HN 0.714 nan 8.290 nan 0.000 0.517 599 D N 0.039 120.459 120.400 0.033 0.000 2.358 599 D HA 0.567 5.212 4.640 0.008 0.000 0.244 599 D C 0.191 176.514 176.300 0.039 0.000 1.163 599 D CA 0.205 54.221 54.000 0.026 0.000 0.945 599 D CB 0.894 41.703 40.800 0.016 0.000 1.152 599 D HN 0.408 nan 8.370 nan 0.000 0.451 600 H N -0.249 118.751 119.070 -0.117 0.000 2.589 600 H HA 0.525 5.086 4.556 0.008 0.000 0.351 600 H C -1.647 173.546 175.328 -0.225 0.000 1.074 600 H CA -0.908 55.039 56.048 -0.168 0.000 1.203 600 H CB 0.872 30.514 29.762 -0.200 0.000 1.558 600 H HN 0.157 nan 8.280 nan 0.000 0.522 601 L N 6.088 126.859 121.223 -0.754 0.000 2.341 601 L HA 0.542 4.887 4.340 0.008 0.000 0.278 601 L C -1.438 174.940 176.870 -0.819 0.000 1.005 601 L CA -0.409 54.024 54.840 -0.677 0.000 0.818 601 L CB 0.980 42.733 42.059 -0.511 0.000 1.259 601 L HN 0.712 nan 8.230 nan 0.000 0.418 602 I N 5.226 125.443 120.570 -0.588 0.000 2.336 602 I HA 0.706 4.881 4.170 0.008 0.000 0.292 602 I C 0.018 176.027 176.117 -0.179 0.000 0.991 602 I CA -0.295 60.801 61.300 -0.339 0.000 1.227 602 I CB 1.520 39.389 38.000 -0.217 0.000 1.366 602 I HN 0.827 nan 8.210 nan 0.000 0.466 603 A N 4.505 127.263 122.820 -0.104 0.000 2.423 603 A HA 0.826 5.151 4.320 0.008 0.000 0.304 603 A C 0.013 177.660 177.584 0.105 0.000 1.104 603 A CA -0.648 51.418 52.037 0.048 0.000 0.757 603 A CB 1.262 20.287 19.000 0.043 0.000 1.313 603 A HN 0.746 nan 8.150 nan 0.000 0.423 604 G N 0.038 108.939 108.800 0.168 0.000 2.491 604 G HA2 0.338 4.303 3.960 0.008 0.000 0.238 604 G HA3 0.338 4.303 3.960 0.008 0.000 0.238 604 G C 0.327 175.303 174.900 0.125 0.000 1.277 604 G CA 0.514 45.690 45.100 0.127 0.000 0.851 604 G HN 0.844 nan 8.290 nan 0.000 0.573 605 D N -0.597 119.855 120.400 0.086 0.000 2.224 605 D HA -0.078 4.567 4.640 0.008 0.000 0.205 605 D C 1.257 177.601 176.300 0.074 0.000 0.965 605 D CA 1.121 55.165 54.000 0.073 0.000 0.852 605 D CB -0.079 40.751 40.800 0.049 0.000 0.947 605 D HN 0.329 nan 8.370 nan 0.000 0.494 606 T N -0.074 114.522 114.554 0.070 0.000 2.770 606 T HA 0.577 4.932 4.350 0.008 0.000 0.297 606 T C -0.673 174.082 174.700 0.093 0.000 0.997 606 T CA -0.709 61.426 62.100 0.059 0.000 0.949 606 T CB -0.153 68.724 68.868 0.015 0.000 0.941 606 T HN 0.107 nan 8.240 nan 0.000 0.457 607 L N 3.515 124.822 121.223 0.140 0.000 2.397 607 L HA 0.554 4.899 4.340 0.008 0.000 0.251 607 L C -0.802 176.226 176.870 0.264 0.000 1.064 607 L CA -1.731 53.215 54.840 0.176 0.000 0.859 607 L CB 1.348 43.506 42.059 0.165 0.000 1.468 607 L HN 0.558 nan 8.230 nan 0.000 0.411 608 Y N 0.561 120.924 120.300 0.104 0.000 2.702 608 Y HA 0.137 4.692 4.550 0.009 0.000 0.336 608 Y C 1.222 177.036 175.900 -0.143 0.000 1.235 608 Y CA 0.470 58.581 58.100 0.019 0.000 1.492 608 Y CB 1.256 39.726 38.460 0.016 0.000 1.308 608 Y HN 0.668 nan 8.280 nan 0.000 0.589 609 G N 2.903 110.974 108.800 -1.215 0.000 2.529 609 G HA2 -0.332 3.633 3.960 0.008 0.000 0.219 609 G HA3 -0.332 3.633 3.960 0.008 0.000 0.219 609 G C 1.390 175.795 174.900 -0.825 0.000 1.177 609 G CA 1.314 45.810 45.100 -1.007 0.000 0.773 609 G HN 0.810 nan 8.290 nan 0.000 0.573 610 C N 0.414 118.987 119.300 -1.212 0.000 2.468 610 C HA 0.105 4.570 4.460 0.008 0.000 0.277 610 C C 3.134 177.923 174.990 -0.334 0.000 1.400 610 C CA 1.145 59.850 59.018 -0.520 0.000 1.770 610 C CB -0.911 26.695 27.740 -0.224 0.000 1.905 610 C HN 0.451 nan 8.230 nan 0.000 0.519 611 T N 1.226 115.562 114.554 -0.365 0.000 2.821 611 T HA -0.106 4.249 4.350 0.008 0.000 0.267 611 T C 1.895 176.257 174.700 -0.563 0.000 1.046 611 T CA 1.342 63.159 62.100 -0.471 0.000 1.139 611 T CB -0.208 68.481 68.868 -0.299 0.000 0.871 611 T HN 0.387 nan 8.240 nan 0.000 0.454 612 V N 1.307 121.035 119.914 -0.309 0.000 2.358 612 V HA -0.155 3.970 4.120 0.008 0.000 0.246 612 V C 2.719 178.747 176.094 -0.111 0.000 1.047 612 V CA 1.859 64.071 62.300 -0.147 0.000 1.035 612 V CB -0.887 30.882 31.823 -0.090 0.000 0.658 612 V HN 0.484 nan 8.190 nan 0.000 0.452 613 S N -0.114 115.495 115.700 -0.153 0.000 2.370 613 S HA -0.209 4.266 4.470 0.008 0.000 0.226 613 S C 1.955 176.583 174.600 0.048 0.000 1.033 613 S CA 2.055 60.210 58.200 -0.074 0.000 1.011 613 S CB -0.355 62.789 63.200 -0.093 0.000 0.852 613 S HN 0.434 nan 8.310 nan 0.000 0.457 614 L N 0.618 121.851 121.223 0.017 0.000 2.017 614 L HA 0.120 4.465 4.340 0.008 0.000 0.208 614 L C 1.999 179.021 176.870 0.254 0.000 1.073 614 L CA 1.908 56.847 54.840 0.164 0.000 0.745 614 L CB -0.767 41.247 42.059 -0.074 0.000 0.894 614 L HN 0.481 nan 8.230 nan 0.000 0.432 615 F N -1.333 118.626 119.950 0.015 0.000 2.259 615 F HA -0.142 4.390 4.527 0.008 0.000 0.298 615 F C 2.073 177.856 175.800 -0.029 0.000 1.088 615 F CA 0.887 58.870 58.000 -0.029 0.000 1.358 615 F CB -0.304 38.644 39.000 -0.086 0.000 1.040 615 F HN 0.103 nan 8.300 nan 0.000 0.505 616 T N -2.438 112.209 114.554 0.154 0.000 2.976 616 T HA -0.121 4.234 4.350 0.008 0.000 0.257 616 T C 1.350 176.038 174.700 -0.021 0.000 1.051 616 T CA 1.091 63.222 62.100 0.051 0.000 1.141 616 T CB -0.256 68.629 68.868 0.027 0.000 0.881 616 T HN 0.291 nan 8.240 nan 0.000 0.461 617 H N -0.879 118.093 119.070 -0.164 0.000 2.337 617 H HA 0.150 4.711 4.556 0.008 0.000 0.311 617 H C 1.722 176.783 175.328 -0.446 0.000 1.054 617 H CA 0.987 56.801 56.048 -0.390 0.000 1.385 617 H CB -0.028 29.360 29.762 -0.623 0.000 1.437 617 H HN 0.327 nan 8.280 nan 0.000 0.553 618 W N 0.476 121.738 121.300 -0.064 0.000 2.481 618 W HA 0.043 4.708 4.660 0.008 0.000 0.293 618 W C 2.088 178.325 176.519 -0.469 0.000 1.201 618 W CA 0.309 57.492 57.345 -0.269 0.000 1.328 618 W CB -0.025 29.433 29.460 -0.004 0.000 1.112 618 W HN 0.137 nan 8.180 nan 0.000 0.546 619 L N 0.235 121.523 121.223 0.108 0.000 2.046 619 L HA -0.139 4.206 4.340 0.008 0.000 0.208 619 L C -0.534 176.328 176.870 -0.014 0.000 1.077 619 L CA 1.342 56.267 54.840 0.141 0.000 0.747 619 L CB -2.387 39.774 42.059 0.170 0.000 0.896 619 L HN -0.079 nan 8.230 nan 0.000 0.432 620 P HA -0.111 nan 4.420 nan 0.000 0.220 620 P C 1.432 178.630 177.300 -0.171 0.000 1.148 620 P CA 1.159 64.192 63.100 -0.112 0.000 0.803 620 P CB -0.062 31.559 31.700 -0.132 0.000 0.782 621 R N -1.335 118.962 120.500 -0.339 0.000 2.148 621 R HA 0.003 4.348 4.340 0.008 0.000 0.227 621 R C 1.333 177.495 176.300 -0.229 0.000 1.103 621 R CA 1.001 56.875 56.100 -0.377 0.000 0.983 621 R CB -0.567 29.397 30.300 -0.559 0.000 0.874 621 R HN 0.293 nan 8.270 nan 0.000 0.451 622 F N -0.303 119.681 119.950 0.057 0.000 2.692 622 F HA 0.260 4.792 4.527 0.008 0.000 0.303 622 F C 1.295 177.114 175.800 0.032 0.000 1.114 622 F CA -0.083 57.951 58.000 0.056 0.000 1.361 622 F CB 0.754 39.800 39.000 0.077 0.000 1.063 622 F HN 0.112 nan 8.300 nan 0.000 0.550 623 G N 1.762 110.635 108.800 0.122 0.000 2.176 623 G HA2 -0.316 3.649 3.960 0.008 0.000 0.252 623 G HA3 -0.316 3.649 3.960 0.008 0.000 0.252 623 G C -0.101 174.840 174.900 0.069 0.000 1.024 623 G CA -0.257 44.888 45.100 0.074 0.000 0.755 623 G HN 0.395 nan 8.290 nan 0.000 0.507 624 I N 0.713 121.326 120.570 0.072 0.000 2.321 624 I HA 0.296 4.471 4.170 0.008 0.000 0.291 624 I C 0.442 176.567 176.117 0.012 0.000 0.998 624 I CA -0.685 60.643 61.300 0.047 0.000 1.227 624 I CB 1.240 39.278 38.000 0.064 0.000 1.368 624 I HN 0.111 nan 8.210 nan 0.000 0.466 625 E N 5.494 125.711 120.200 0.028 0.000 2.290 625 E HA 0.325 4.680 4.350 0.008 0.000 0.277 625 E C -1.017 175.585 176.600 0.003 0.000 1.035 625 E CA -0.249 56.192 56.400 0.070 0.000 0.873 625 E CB 1.391 31.197 29.700 0.176 0.000 1.029 625 E HN 0.265 nan 8.360 nan 0.000 0.419 626 V N 4.033 123.928 119.914 -0.032 0.000 2.531 626 V HA 0.257 4.382 4.120 0.008 0.000 0.301 626 V C -0.662 175.401 176.094 -0.052 0.000 1.034 626 V CA -0.879 61.340 62.300 -0.136 0.000 0.865 626 V CB 1.996 33.739 31.823 -0.133 0.000 0.995 626 V HN 0.634 nan 8.190 nan 0.000 0.424 627 D N 4.181 124.529 120.400 -0.086 0.000 2.502 627 D HA 0.489 5.134 4.640 0.008 0.000 0.249 627 D C -0.596 175.690 176.300 -0.023 0.000 1.092 627 D CA -0.246 53.754 54.000 -0.000 0.000 0.839 627 D CB 2.551 43.408 40.800 0.095 0.000 1.264 627 D HN 0.332 nan 8.370 nan 0.000 0.511 628 L N 3.513 124.744 121.223 0.015 0.000 2.261 628 L HA 0.407 4.752 4.340 0.008 0.000 0.289 628 L C -0.246 176.649 176.870 0.041 0.000 1.059 628 L CA -0.454 54.409 54.840 0.038 0.000 0.816 628 L CB 0.521 42.614 42.059 0.058 0.000 1.191 628 L HN 0.143 nan 8.230 nan 0.000 0.431 629 I N 1.825 122.422 120.570 0.045 0.000 2.646 629 I HA 0.185 4.360 4.170 0.008 0.000 0.299 629 I C -0.093 176.055 176.117 0.052 0.000 1.036 629 I CA -0.756 60.574 61.300 0.048 0.000 1.074 629 I CB 2.004 40.037 38.000 0.055 0.000 1.258 629 I HN 0.467 nan 8.210 nan 0.000 0.430 630 D N 3.285 123.712 120.400 0.045 0.000 2.346 630 D HA 0.029 4.674 4.640 0.008 0.000 0.267 630 D C 1.106 177.433 176.300 0.046 0.000 1.320 630 D CA 0.198 54.222 54.000 0.040 0.000 0.951 630 D CB 0.636 41.454 40.800 0.030 0.000 1.079 630 D HN 0.663 nan 8.370 nan 0.000 0.509 631 T N -0.456 114.128 114.554 0.049 0.000 3.086 631 T HA -0.023 4.332 4.350 0.008 0.000 0.250 631 T C 1.681 176.407 174.700 0.043 0.000 1.074 631 T CA 0.294 62.425 62.100 0.053 0.000 0.988 631 T CB -0.188 68.715 68.868 0.059 0.000 0.988 631 T HN 0.269 nan 8.240 nan 0.000 0.530 632 S N 0.513 116.234 115.700 0.034 0.000 2.481 632 S HA 0.001 4.476 4.470 0.008 0.000 0.231 632 S C 0.536 175.148 174.600 0.020 0.000 0.996 632 S CA 0.076 58.292 58.200 0.026 0.000 0.942 632 S CB -0.320 62.889 63.200 0.015 0.000 0.768 632 S HN 0.469 nan 8.310 nan 0.000 0.520 633 D N 0.974 121.388 120.400 0.023 0.000 2.349 633 D HA 0.380 5.025 4.640 0.008 0.000 0.232 633 D C 1.039 177.358 176.300 0.032 0.000 1.071 633 D CA -0.510 53.503 54.000 0.022 0.000 0.832 633 D CB 1.883 42.695 40.800 0.019 0.000 1.086 633 D HN -0.034 nan 8.370 nan 0.000 0.504 634 V N 3.994 123.924 119.914 0.026 0.000 2.358 634 V HA -0.132 3.993 4.120 0.008 0.000 0.246 634 V C 2.097 178.210 176.094 0.032 0.000 1.047 634 V CA 1.129 63.446 62.300 0.029 0.000 1.035 634 V CB -0.310 31.521 31.823 0.014 0.000 0.658 634 V HN 0.549 nan 8.190 nan 0.000 0.452 635 E N 0.283 120.497 120.200 0.023 0.000 2.338 635 E HA -0.190 4.165 4.350 0.008 0.000 0.197 635 E C 2.093 178.718 176.600 0.041 0.000 1.007 635 E CA 0.788 57.201 56.400 0.022 0.000 0.849 635 E CB -0.135 29.573 29.700 0.012 0.000 0.774 635 E HN 0.571 nan 8.360 nan 0.000 0.506 636 K N 0.522 120.951 120.400 0.048 0.000 2.228 636 K HA -0.035 4.290 4.320 0.008 0.000 0.202 636 K C 1.910 178.566 176.600 0.093 0.000 1.051 636 K CA 0.373 56.696 56.287 0.060 0.000 0.960 636 K CB 0.327 32.855 32.500 0.048 0.000 0.743 636 K HN -0.089 nan 8.250 nan 0.000 0.458 637 V N 1.120 121.101 119.914 0.112 0.000 2.453 637 V HA -0.165 3.960 4.120 0.008 0.000 0.247 637 V C 1.907 178.162 176.094 0.268 0.000 1.048 637 V CA 1.517 63.928 62.300 0.187 0.000 1.049 637 V CB -0.279 31.657 31.823 0.188 0.000 0.672 637 V HN 0.253 nan 8.190 nan 0.000 0.457 638 K N 0.485 120.978 120.400 0.155 0.000 2.097 638 K HA -0.085 4.239 4.320 0.008 0.000 0.206 638 K C 2.220 178.914 176.600 0.156 0.000 1.049 638 K CA 1.441 57.793 56.287 0.108 0.000 0.933 638 K CB -0.324 32.177 32.500 0.002 0.000 0.717 638 K HN 0.479 nan 8.250 nan 0.000 0.442 639 A N 0.838 123.734 122.820 0.126 0.000 2.016 639 A HA 0.046 4.371 4.320 0.008 0.000 0.217 639 A C 2.087 179.750 177.584 0.132 0.000 1.162 639 A CA 1.341 53.442 52.037 0.107 0.000 0.662 639 A CB -0.243 18.798 19.000 0.068 0.000 0.812 639 A HN 0.286 nan 8.150 nan 0.000 0.450 640 A N -1.972 120.949 122.820 0.168 0.000 2.238 640 A HA 0.144 4.469 4.320 0.008 0.000 0.208 640 A C 0.695 178.392 177.584 0.189 0.000 1.177 640 A CA -0.416 51.713 52.037 0.152 0.000 0.804 640 A CB -0.335 18.748 19.000 0.138 0.000 0.823 640 A HN 0.656 nan 8.150 nan 0.000 0.482 641 W N 1.289 122.620 121.300 0.050 0.000 2.202 641 W HA 0.406 5.071 4.660 0.008 0.000 0.332 641 W C -0.343 176.174 176.519 -0.004 0.000 1.263 641 W CA 0.287 57.664 57.345 0.054 0.000 1.223 641 W CB 0.586 30.068 29.460 0.037 0.000 1.128 641 W HN 0.064 nan 8.180 nan 0.000 0.573 642 K N 3.749 124.091 120.400 -0.097 0.000 2.444 642 K HA 0.263 4.588 4.320 0.008 0.000 0.252 642 K C -1.800 174.826 176.600 0.044 0.000 0.993 642 K CA -1.568 54.672 56.287 -0.078 0.000 0.847 642 K CB 2.195 34.488 32.500 -0.346 0.000 1.340 642 K HN 0.013 nan 8.250 nan 0.000 0.446 643 P HA -0.148 nan 4.420 nan 0.000 0.220 643 P C 0.241 177.572 177.300 0.051 0.000 1.148 643 P CA 1.224 64.376 63.100 0.085 0.000 0.803 643 P CB 0.105 31.832 31.700 0.045 0.000 0.782 644 N N -1.869 116.822 118.700 -0.014 0.000 2.276 644 N HA 0.006 4.751 4.740 0.008 0.000 0.212 644 N C -0.500 174.998 175.510 -0.020 0.000 1.127 644 N CA 0.220 53.265 53.050 -0.007 0.000 0.834 644 N CB -0.980 37.500 38.487 -0.012 0.000 1.014 644 N HN -0.085 nan 8.380 nan 0.000 0.491 645 T N 1.316 115.806 114.554 -0.107 0.000 2.799 645 T HA 0.171 4.526 4.350 0.008 0.000 0.296 645 T C 0.953 175.551 174.700 -0.169 0.000 0.947 645 T CA -0.191 61.741 62.100 -0.280 0.000 1.141 645 T CB 1.486 69.740 68.868 -1.024 0.000 0.891 645 T HN 0.091 nan 8.240 nan 0.000 0.533 646 K N 2.088 122.397 120.400 -0.152 0.000 2.412 646 K HA 0.332 4.657 4.320 0.008 0.000 0.202 646 K C 0.175 176.730 176.600 -0.075 0.000 1.102 646 K CA 0.135 56.388 56.287 -0.058 0.000 1.027 646 K CB 0.842 33.331 32.500 -0.020 0.000 0.931 646 K HN 0.577 nan 8.250 nan 0.000 0.557 647 M N 0.680 120.183 119.600 -0.162 0.000 2.471 647 M HA 0.270 4.755 4.480 0.008 0.000 0.284 647 M C -1.906 174.294 176.300 -0.166 0.000 1.203 647 M CA -0.668 54.558 55.300 -0.124 0.000 0.915 647 M CB 2.431 34.968 32.600 -0.104 0.000 1.734 647 M HN -0.309 nan 8.290 nan 0.000 0.485 648 V N 3.349 123.233 119.914 -0.050 0.000 2.540 648 V HA 0.475 4.600 4.120 0.008 0.000 0.302 648 V C -1.625 174.499 176.094 0.050 0.000 1.035 648 V CA -0.577 61.715 62.300 -0.014 0.000 0.873 648 V CB 1.859 33.729 31.823 0.078 0.000 0.992 648 V HN 0.772 nan 8.190 nan 0.000 0.428 649 Y N 5.538 125.799 120.300 -0.065 0.000 2.341 649 Y HA 0.777 5.333 4.550 0.008 0.000 0.338 649 Y C -0.866 175.069 175.900 0.058 0.000 0.965 649 Y CA -0.665 57.442 58.100 0.012 0.000 1.108 649 Y CB 1.411 39.897 38.460 0.042 0.000 1.180 649 Y HN 0.522 nan 8.280 nan 0.000 0.458 650 L N 5.525 126.527 121.223 -0.367 0.000 2.388 650 L HA 0.553 4.898 4.340 0.008 0.000 0.264 650 L C -1.074 175.637 176.870 -0.264 0.000 0.998 650 L CA -0.910 53.819 54.840 -0.185 0.000 0.817 650 L CB 2.501 44.495 42.059 -0.108 0.000 1.338 650 L HN 0.578 nan 8.230 nan 0.000 0.414 651 E N 1.525 121.677 120.200 -0.079 0.000 2.185 651 E HA 0.472 4.827 4.350 0.008 0.000 0.261 651 E C -1.317 175.250 176.600 -0.056 0.000 0.879 651 E CA -0.322 56.035 56.400 -0.071 0.000 0.756 651 E CB 2.346 32.036 29.700 -0.017 0.000 1.152 651 E HN 0.360 nan 8.360 nan 0.000 0.416 652 S N 3.792 119.463 115.700 -0.049 0.000 2.720 652 S HA 0.399 4.874 4.470 0.008 0.000 0.278 652 S C -2.779 171.842 174.600 0.035 0.000 1.172 652 S CA -1.403 56.794 58.200 -0.005 0.000 1.019 652 S CB 0.953 64.160 63.200 0.012 0.000 1.049 652 S HN 0.169 nan 8.310 nan 0.000 0.483 653 P HA 0.313 nan 4.420 nan 0.000 0.269 653 P C -0.966 176.207 177.300 -0.210 0.000 1.209 653 P CA -0.209 62.898 63.100 0.012 0.000 0.776 653 P CB 0.525 32.281 31.700 0.094 0.000 0.876 654 A N 2.670 125.373 122.820 -0.196 0.000 2.316 654 A HA 0.260 4.585 4.320 0.008 0.000 0.284 654 A C 0.370 177.647 177.584 -0.512 0.000 1.115 654 A CA -0.389 51.478 52.037 -0.283 0.000 0.812 654 A CB -0.087 18.862 19.000 -0.085 0.000 1.064 654 A HN 0.527 nan 8.150 nan 0.000 0.489 655 N N 1.884 120.260 118.700 -0.539 0.000 2.442 655 N HA 0.259 5.004 4.740 0.008 0.000 0.265 655 N C -2.100 173.386 175.510 -0.040 0.000 1.138 655 N CA -1.635 51.238 53.050 -0.295 0.000 0.956 655 N CB 1.286 39.808 38.487 0.057 0.000 1.067 655 N HN 0.298 nan 8.380 nan 0.000 0.474 656 P HA 0.127 nan 4.420 nan 0.000 0.281 656 P C 0.755 178.084 177.300 0.049 0.000 1.291 656 P CA 0.290 63.414 63.100 0.040 0.000 0.906 656 P CB 0.133 31.836 31.700 0.005 0.000 1.388 657 T N -3.979 110.572 114.554 -0.004 0.000 3.113 657 T HA -0.064 4.291 4.350 0.008 0.000 0.263 657 T C 1.040 175.836 174.700 0.161 0.000 1.143 657 T CA 0.510 62.659 62.100 0.081 0.000 1.090 657 T CB -1.706 67.204 68.868 0.069 0.000 0.922 657 T HN 0.061 nan 8.240 nan 0.000 0.521 658 C N 0.972 120.323 119.300 0.085 0.000 4.417 658 C HA -0.130 4.335 4.460 0.008 0.000 0.284 658 C C 0.677 175.811 174.990 0.241 0.000 1.379 658 C CA 0.259 59.321 59.018 0.073 0.000 1.918 658 C CB -2.620 25.071 27.740 -0.082 0.000 1.280 658 C HN 0.839 nan 8.230 nan 0.000 0.783 659 K N 0.884 121.421 120.400 0.228 0.000 2.472 659 K HA 0.316 4.641 4.320 0.008 0.000 0.280 659 K C 0.061 176.761 176.600 0.167 0.000 1.028 659 K CA 0.215 56.638 56.287 0.227 0.000 1.045 659 K CB 0.510 33.075 32.500 0.109 0.000 0.902 659 K HN 0.340 nan 8.250 nan 0.000 0.478 660 V N 3.649 123.683 119.914 0.199 0.000 2.481 660 V HA 0.236 4.361 4.120 0.008 0.000 0.286 660 V C -0.229 175.915 176.094 0.083 0.000 1.042 660 V CA -0.652 61.738 62.300 0.151 0.000 0.928 660 V CB 1.635 33.582 31.823 0.207 0.000 0.986 660 V HN 0.802 nan 8.190 nan 0.000 0.462 661 S N 1.932 117.668 115.700 0.059 0.000 2.503 661 S HA 0.310 4.785 4.470 0.008 0.000 0.301 661 S C -0.389 174.230 174.600 0.032 0.000 1.087 661 S CA -0.537 57.687 58.200 0.040 0.000 1.042 661 S CB 1.509 64.727 63.200 0.030 0.000 1.043 661 S HN 0.868 nan 8.310 nan 0.000 0.489 662 D N 2.257 122.673 120.400 0.027 0.000 2.498 662 D HA 0.157 4.802 4.640 0.008 0.000 0.229 662 D C 0.985 177.293 176.300 0.013 0.000 1.188 662 D CA -0.128 53.883 54.000 0.018 0.000 1.028 662 D CB -0.363 40.446 40.800 0.015 0.000 1.087 662 D HN 0.454 nan 8.370 nan 0.000 0.510 663 I N 2.241 122.815 120.570 0.008 0.000 2.179 663 I HA -0.249 3.926 4.170 0.008 0.000 0.242 663 I C 2.450 178.565 176.117 -0.003 0.000 1.088 663 I CA 0.845 62.144 61.300 -0.000 0.000 1.357 663 I CB -0.098 37.895 38.000 -0.010 0.000 1.051 663 I HN 0.310 nan 8.210 nan 0.000 0.409 664 K N 1.032 121.428 120.400 -0.007 0.000 2.063 664 K HA -0.165 4.160 4.320 0.008 0.000 0.208 664 K C 2.122 178.714 176.600 -0.013 0.000 1.048 664 K CA 1.645 57.924 56.287 -0.013 0.000 0.928 664 K CB -0.331 32.160 32.500 -0.016 0.000 0.713 664 K HN 0.421 nan 8.250 nan 0.000 0.442 665 G N 0.903 109.699 108.800 -0.006 0.000 2.394 665 G HA2 -0.176 3.789 3.960 0.008 0.000 0.215 665 G HA3 -0.176 3.789 3.960 0.008 0.000 0.215 665 G C 1.460 176.358 174.900 -0.004 0.000 1.165 665 G CA 0.566 45.662 45.100 -0.007 0.000 0.784 665 G HN 0.230 nan 8.290 nan 0.000 0.535 666 I N 1.393 121.970 120.570 0.012 0.000 2.394 666 I HA -0.101 4.074 4.170 0.008 0.000 0.251 666 I C 3.202 179.339 176.117 0.033 0.000 1.136 666 I CA 0.728 62.047 61.300 0.032 0.000 1.425 666 I CB -0.063 37.969 38.000 0.053 0.000 1.079 666 I HN 0.229 nan 8.210 nan 0.000 0.425 667 A N 0.476 123.307 122.820 0.019 0.000 1.933 667 A HA -0.146 4.179 4.320 0.008 0.000 0.218 667 A C 2.427 180.025 177.584 0.024 0.000 1.175 667 A CA 1.607 53.657 52.037 0.021 0.000 0.628 667 A CB -0.877 18.121 19.000 -0.002 0.000 0.814 667 A HN 0.235 nan 8.150 nan 0.000 0.444 668 V N -0.296 119.616 119.914 -0.004 0.000 2.343 668 V HA -0.238 3.887 4.120 0.008 0.000 0.247 668 V C 2.565 178.648 176.094 -0.018 0.000 1.051 668 V CA 2.033 64.328 62.300 -0.008 0.000 1.036 668 V CB -0.766 31.039 31.823 -0.029 0.000 0.654 668 V HN 0.388 nan 8.190 nan 0.000 0.451 669 V N -1.186 118.688 119.914 -0.067 0.000 2.407 669 V HA -0.272 3.853 4.120 0.008 0.000 0.248 669 V C 2.490 178.454 176.094 -0.218 0.000 1.055 669 V CA 2.131 64.313 62.300 -0.196 0.000 1.049 669 V CB -0.775 30.907 31.823 -0.235 0.000 0.662 669 V HN 0.637 nan 8.190 nan 0.000 0.455 670 C N -0.645 118.644 119.300 -0.019 0.000 2.440 670 C HA -0.138 4.327 4.460 0.008 0.000 0.278 670 C C 2.744 177.788 174.990 0.091 0.000 1.295 670 C CA 1.317 60.406 59.018 0.118 0.000 1.738 670 C CB -1.132 26.707 27.740 0.166 0.000 1.987 670 C HN 0.744 nan 8.230 nan 0.000 0.492 671 H N 0.976 120.035 119.070 -0.018 0.000 2.357 671 H HA -0.072 4.489 4.556 0.008 0.000 0.301 671 H C 2.097 177.405 175.328 -0.033 0.000 1.082 671 H CA 1.728 57.765 56.048 -0.019 0.000 1.342 671 H CB -0.044 29.703 29.762 -0.025 0.000 1.389 671 H HN 0.518 nan 8.280 nan 0.000 0.511 672 E N -0.215 119.973 120.200 -0.020 0.000 2.152 672 E HA -0.058 4.297 4.350 0.008 0.000 0.192 672 E C 1.586 178.111 176.600 -0.124 0.000 0.983 672 E CA 0.662 57.010 56.400 -0.086 0.000 0.818 672 E CB 0.227 29.875 29.700 -0.087 0.000 0.758 672 E HN 0.460 nan 8.360 nan 0.000 0.467 673 R N -0.844 119.575 120.500 -0.135 0.000 2.397 673 R HA 0.168 4.513 4.340 0.008 0.000 0.241 673 R C 0.759 177.123 176.300 0.108 0.000 0.914 673 R CA 0.487 56.541 56.100 -0.077 0.000 1.071 673 R CB 1.196 31.281 30.300 -0.358 0.000 1.116 673 R HN 0.188 nan 8.270 nan 0.000 0.524 674 G N 0.888 109.717 108.800 0.049 0.000 2.141 674 G HA2 -0.284 3.680 3.960 0.008 0.000 0.242 674 G HA3 -0.284 3.680 3.960 0.008 0.000 0.242 674 G C 0.090 175.053 174.900 0.105 0.000 0.982 674 G CA 0.086 45.216 45.100 0.050 0.000 0.662 674 G HN 0.485 nan 8.290 nan 0.000 0.527 675 A N -0.206 122.732 122.820 0.196 0.000 2.295 675 A HA 0.862 5.187 4.320 0.008 0.000 0.318 675 A C 0.588 178.225 177.584 0.088 0.000 1.134 675 A CA -0.476 51.667 52.037 0.177 0.000 0.827 675 A CB 0.719 19.924 19.000 0.341 0.000 1.136 675 A HN 0.427 nan 8.150 nan 0.000 0.493 676 R N -0.078 120.423 120.500 0.002 0.000 2.441 676 R HA 0.393 4.738 4.340 0.008 0.000 0.284 676 R C -1.169 175.119 176.300 -0.020 0.000 1.070 676 R CA -0.545 55.520 56.100 -0.060 0.000 1.047 676 R CB 0.884 31.058 30.300 -0.210 0.000 1.016 676 R HN 0.517 nan 8.270 nan 0.000 0.477 677 L N 3.703 124.914 121.223 -0.019 0.000 2.280 677 L HA 0.324 4.669 4.340 0.008 0.000 0.287 677 L C -1.139 175.703 176.870 -0.047 0.000 1.023 677 L CA -0.407 54.427 54.840 -0.011 0.000 0.819 677 L CB 1.724 43.788 42.059 0.009 0.000 1.212 677 L HN 0.271 nan 8.230 nan 0.000 0.420 678 V N 5.936 125.820 119.914 -0.049 0.000 2.417 678 V HA 0.565 4.690 4.120 0.008 0.000 0.291 678 V C -0.392 175.551 176.094 -0.253 0.000 1.024 678 V CA -0.655 61.599 62.300 -0.075 0.000 0.861 678 V CB 1.774 33.646 31.823 0.082 0.000 0.985 678 V HN 0.472 nan 8.190 nan 0.000 0.436 679 V N 3.473 123.241 119.914 -0.244 0.000 2.444 679 V HA 0.385 4.510 4.120 0.008 0.000 0.294 679 V C -0.471 175.437 176.094 -0.310 0.000 1.022 679 V CA -0.615 61.504 62.300 -0.301 0.000 0.850 679 V CB 2.008 33.731 31.823 -0.167 0.000 0.992 679 V HN 0.869 nan 8.190 nan 0.000 0.426 680 D N 4.158 124.334 120.400 -0.374 0.000 2.365 680 D HA 0.435 5.080 4.640 0.008 0.000 0.237 680 D C 0.469 176.676 176.300 -0.156 0.000 1.190 680 D CA -0.079 53.790 54.000 -0.218 0.000 0.867 680 D CB 1.847 42.589 40.800 -0.097 0.000 1.050 680 D HN 0.659 nan 8.370 nan 0.000 0.491 681 A N 3.215 125.883 122.820 -0.254 0.000 2.545 681 A HA 0.127 4.452 4.320 0.008 0.000 0.277 681 A C 1.783 179.444 177.584 0.129 0.000 1.301 681 A CA -0.259 51.706 52.037 -0.119 0.000 0.935 681 A CB 0.039 18.943 19.000 -0.160 0.000 1.093 681 A HN 0.538 nan 8.150 nan 0.000 0.519 682 T N -0.079 114.589 114.554 0.191 0.000 2.665 682 T HA -0.195 4.160 4.350 0.008 0.000 0.268 682 T C 1.393 176.380 174.700 0.480 0.000 1.035 682 T CA 1.941 64.287 62.100 0.410 0.000 1.151 682 T CB -0.422 68.637 68.868 0.318 0.000 0.862 682 T HN 0.471 nan 8.240 nan 0.000 0.438 683 F N 1.641 121.706 119.950 0.191 0.000 2.216 683 F HA -0.078 4.454 4.527 0.009 0.000 0.300 683 F C 2.593 178.423 175.800 0.050 0.000 1.085 683 F CA 1.049 59.166 58.000 0.194 0.000 1.326 683 F CB -0.615 38.465 39.000 0.134 0.000 1.027 683 F HN 0.187 nan 8.300 nan 0.000 0.497 684 T N -1.974 112.697 114.554 0.196 0.000 2.990 684 T HA 0.182 4.537 4.350 0.008 0.000 0.249 684 T C 0.446 175.138 174.700 -0.013 0.000 1.039 684 T CA 0.569 62.718 62.100 0.081 0.000 1.036 684 T CB -0.294 68.671 68.868 0.161 0.000 0.994 684 T HN 0.291 nan 8.240 nan 0.000 0.489 685 S N 1.500 117.232 115.700 0.053 0.000 3.493 685 S HA -0.079 4.396 4.470 0.008 0.000 0.825 685 S C -2.524 172.063 174.600 -0.023 0.000 1.181 685 S CA -0.118 58.058 58.200 -0.040 0.000 1.045 685 S CB -1.246 61.816 63.200 -0.230 0.000 0.630 685 S HN 0.189 nan 8.310 nan 0.000 0.345 686 P HA 0.122 nan 4.420 nan 0.000 0.234 686 P C 1.477 178.698 177.300 -0.131 0.000 1.167 686 P CA 1.060 64.122 63.100 -0.063 0.000 0.763 686 P CB -0.531 31.091 31.700 -0.130 0.000 0.835 687 C N -1.730 117.399 119.300 -0.285 0.000 2.440 687 C HA 0.024 4.489 4.460 0.008 0.000 0.278 687 C C 2.365 177.140 174.990 -0.358 0.000 1.295 687 C CA 0.748 59.502 59.018 -0.441 0.000 1.738 687 C CB -1.800 25.461 27.740 -0.798 0.000 1.987 687 C HN 0.197 nan 8.230 nan 0.000 0.492 688 F N -1.703 118.211 119.950 -0.059 0.000 2.712 688 F HA 0.352 4.883 4.527 0.006 0.000 0.297 688 F C 0.363 176.121 175.800 -0.071 0.000 1.114 688 F CA -0.364 57.585 58.000 -0.085 0.000 1.305 688 F CB 0.363 39.289 39.000 -0.123 0.000 1.086 688 F HN -0.038 nan 8.300 nan 0.000 0.599 689 L N 1.651 122.947 121.223 0.121 0.000 2.372 689 L HA 0.407 4.752 4.340 0.008 0.000 0.273 689 L C -0.930 175.981 176.870 0.070 0.000 0.989 689 L CA -0.582 54.308 54.840 0.083 0.000 0.841 689 L CB 1.203 43.318 42.059 0.093 0.000 1.225 689 L HN -0.081 nan 8.230 nan 0.000 0.414 690 K N 6.547 126.972 120.400 0.040 0.000 2.484 690 K HA 0.378 4.703 4.320 0.008 0.000 0.226 690 K C -2.059 174.549 176.600 0.014 0.000 1.031 690 K CA -1.489 54.817 56.287 0.032 0.000 1.026 690 K CB 1.231 33.741 32.500 0.016 0.000 1.412 690 K HN 0.327 nan 8.250 nan 0.000 0.492 691 P HA -0.162 nan 4.420 nan 0.000 0.218 691 P C 0.813 178.105 177.300 -0.014 0.000 1.148 691 P CA 1.061 64.154 63.100 -0.013 0.000 0.822 691 P CB 0.204 31.883 31.700 -0.036 0.000 0.784 692 L N -0.718 120.501 121.223 -0.007 0.000 2.362 692 L HA -0.096 4.249 4.340 0.008 0.000 0.219 692 L C 2.051 178.913 176.870 -0.012 0.000 1.134 692 L CA 1.188 56.023 54.840 -0.008 0.000 0.807 692 L CB -0.827 41.232 42.059 -0.000 0.000 0.927 692 L HN 0.050 nan 8.230 nan 0.000 0.447 693 E N 0.102 120.296 120.200 -0.011 0.000 2.385 693 E HA -0.009 4.346 4.350 0.008 0.000 0.194 693 E C 1.889 178.476 176.600 -0.020 0.000 1.013 693 E CA 0.422 56.813 56.400 -0.015 0.000 0.866 693 E CB 0.225 29.918 29.700 -0.010 0.000 0.832 693 E HN 0.524 nan 8.360 nan 0.000 0.500 694 L N -0.836 120.376 121.223 -0.020 0.000 2.607 694 L HA 0.237 4.582 4.340 0.008 0.000 0.228 694 L C 1.355 178.208 176.870 -0.029 0.000 1.123 694 L CA 0.404 55.230 54.840 -0.023 0.000 0.890 694 L CB 0.502 42.551 42.059 -0.017 0.000 1.103 694 L HN 0.241 nan 8.230 nan 0.000 0.468 695 G N -0.239 108.542 108.800 -0.032 0.000 2.192 695 G HA2 -0.193 3.772 3.960 0.008 0.000 0.193 695 G HA3 -0.193 3.772 3.960 0.008 0.000 0.193 695 G C 0.409 175.296 174.900 -0.022 0.000 0.999 695 G CA -0.177 44.899 45.100 -0.039 0.000 0.659 695 G HN 0.407 nan 8.290 nan 0.000 0.503 696 A N 0.235 123.043 122.820 -0.019 0.000 2.406 696 A HA 0.546 4.871 4.320 0.008 0.000 0.243 696 A C 1.153 178.727 177.584 -0.018 0.000 1.082 696 A CA 0.945 52.971 52.037 -0.019 0.000 0.786 696 A CB 0.326 19.307 19.000 -0.033 0.000 1.029 696 A HN 0.172 nan 8.150 nan 0.000 0.495 697 D N 0.020 120.404 120.400 -0.026 0.000 2.262 697 D HA 0.162 4.807 4.640 0.008 0.000 0.212 697 D C 0.075 176.354 176.300 -0.035 0.000 0.964 697 D CA 1.266 55.244 54.000 -0.036 0.000 0.875 697 D CB 0.231 40.988 40.800 -0.071 0.000 0.996 697 D HN 0.493 nan 8.370 nan 0.000 0.497 698 I N 0.449 120.997 120.570 -0.038 0.000 2.582 698 I HA 0.428 4.603 4.170 0.008 0.000 0.292 698 I C -0.991 175.114 176.117 -0.021 0.000 1.066 698 I CA -0.850 60.446 61.300 -0.007 0.000 1.053 698 I CB 2.482 40.488 38.000 0.010 0.000 1.241 698 I HN -0.223 nan 8.210 nan 0.000 0.421 699 A N 6.984 129.802 122.820 -0.003 0.000 2.319 699 A HA 0.882 5.207 4.320 0.008 0.000 0.310 699 A C -1.040 176.521 177.584 -0.038 0.000 1.152 699 A CA -0.430 51.578 52.037 -0.048 0.000 0.783 699 A CB 1.015 20.003 19.000 -0.021 0.000 1.184 699 A HN 0.601 nan 8.150 nan 0.000 0.474 700 L N -0.047 121.091 121.223 -0.143 0.000 2.333 700 L HA 0.846 5.191 4.340 0.008 0.000 0.263 700 L C -0.586 176.101 176.870 -0.305 0.000 1.014 700 L CA -0.512 54.285 54.840 -0.072 0.000 0.820 700 L CB 1.622 43.708 42.059 0.044 0.000 1.352 700 L HN 0.630 nan 8.230 nan 0.000 0.421 701 H N -0.381 118.763 119.070 0.123 0.000 2.930 701 H HA 0.352 4.914 4.556 0.009 0.000 0.371 701 H C -1.133 174.274 175.328 0.132 0.000 1.169 701 H CA -0.764 55.361 56.048 0.128 0.000 1.157 701 H CB 2.362 32.203 29.762 0.132 0.000 1.789 701 H HN 0.773 nan 8.280 nan 0.000 0.547 702 S N 1.791 117.629 115.700 0.230 0.000 2.416 702 S HA 0.107 4.582 4.470 0.008 0.000 0.302 702 S C 1.319 176.019 174.600 0.168 0.000 1.120 702 S CA -0.588 57.701 58.200 0.148 0.000 1.067 702 S CB -0.275 62.954 63.200 0.049 0.000 1.057 702 S HN 0.414 nan 8.310 nan 0.000 0.518 703 V N 5.343 125.366 119.914 0.180 0.000 2.594 703 V HA -0.134 3.991 4.120 0.008 0.000 0.253 703 V C 2.391 178.527 176.094 0.070 0.000 1.069 703 V CA 2.047 64.443 62.300 0.160 0.000 1.082 703 V CB -1.001 30.938 31.823 0.192 0.000 0.680 703 V HN 0.890 nan 8.190 nan 0.000 0.469 704 S N -0.338 115.383 115.700 0.035 0.000 2.441 704 S HA -0.198 4.277 4.470 0.008 0.000 0.242 704 S C 1.560 176.132 174.600 -0.046 0.000 1.018 704 S CA 1.225 59.418 58.200 -0.011 0.000 0.988 704 S CB -0.202 62.984 63.200 -0.025 0.000 0.778 704 S HN 0.572 nan 8.310 nan 0.000 0.498 705 K N 0.792 121.166 120.400 -0.044 0.000 3.502 705 K HA 0.249 4.574 4.320 0.008 0.000 0.163 705 K C 1.603 178.101 176.600 -0.169 0.000 1.142 705 K CA 0.371 56.563 56.287 -0.157 0.000 1.539 705 K CB -1.108 31.316 32.500 -0.127 0.000 2.125 705 K HN 0.225 nan 8.250 nan 0.000 0.491 706 Y N 1.438 121.702 120.300 -0.060 0.000 2.163 706 Y HA -0.035 4.519 4.550 0.007 0.000 0.288 706 Y C 2.444 178.328 175.900 -0.027 0.000 1.136 706 Y CA 1.042 59.094 58.100 -0.080 0.000 1.147 706 Y CB -0.628 37.766 38.460 -0.111 0.000 0.987 706 Y HN 0.155 nan 8.280 nan 0.000 0.509 707 I N -0.030 120.621 120.570 0.135 0.000 2.163 707 I HA -0.372 3.803 4.170 0.008 0.000 0.243 707 I C 2.239 178.431 176.117 0.125 0.000 1.085 707 I CA 2.061 63.420 61.300 0.098 0.000 1.347 707 I CB -0.420 37.635 38.000 0.092 0.000 1.044 707 I HN 0.267 nan 8.210 nan 0.000 0.408 708 N N 0.455 119.215 118.700 0.101 0.000 2.109 708 N HA -0.099 4.646 4.740 0.008 0.000 0.188 708 N C 1.508 177.124 175.510 0.176 0.000 1.034 708 N CA 1.993 55.099 53.050 0.092 0.000 0.846 708 N CB -0.094 38.408 38.487 0.024 0.000 1.010 708 N HN 0.371 nan 8.380 nan 0.000 0.425 709 G N -1.467 107.380 108.800 0.077 0.000 2.212 709 G HA2 -0.318 3.647 3.960 0.008 0.000 0.266 709 G HA3 -0.318 3.647 3.960 0.008 0.000 0.266 709 G C 0.500 175.325 174.900 -0.125 0.000 0.978 709 G CA 1.076 46.173 45.100 -0.005 0.000 0.632 709 G HN 0.616 nan 8.290 nan 0.000 0.537 710 H N -0.328 118.731 119.070 -0.018 0.000 2.652 710 H HA 0.444 5.004 4.556 0.006 0.000 0.274 710 H C 1.954 177.265 175.328 -0.027 0.000 1.021 710 H CA 0.698 56.736 56.048 -0.017 0.000 1.187 710 H CB 0.504 30.254 29.762 -0.019 0.000 1.505 710 H HN 1.153 nan 8.280 nan 0.000 0.530 711 G N 1.886 110.707 108.800 0.036 0.000 2.283 711 G HA2 -0.332 3.633 3.960 0.008 0.000 0.280 711 G HA3 -0.332 3.633 3.960 0.008 0.000 0.280 711 G C 0.285 175.193 174.900 0.013 0.000 1.029 711 G CA 0.937 46.036 45.100 -0.002 0.000 0.840 711 G HN 0.630 nan 8.290 nan 0.000 0.505 712 D N -1.809 118.608 120.400 0.027 0.000 2.503 712 D HA 0.415 5.060 4.640 0.008 0.000 0.218 712 D C 0.509 176.810 176.300 0.001 0.000 1.183 712 D CA 0.274 54.284 54.000 0.017 0.000 0.827 712 D CB 0.720 41.537 40.800 0.027 0.000 1.034 712 D HN 1.083 nan 8.370 nan 0.000 0.510 713 V N -0.021 119.888 119.914 -0.008 0.000 2.969 713 V HA 0.455 4.580 4.120 0.008 0.000 0.304 713 V C -1.799 174.283 176.094 -0.020 0.000 1.192 713 V CA -1.064 61.224 62.300 -0.020 0.000 0.962 713 V CB 2.182 33.980 31.823 -0.042 0.000 1.045 713 V HN -0.011 nan 8.190 nan 0.000 0.428 714 I N 5.446 126.008 120.570 -0.012 0.000 2.331 714 I HA 0.844 5.019 4.170 0.008 0.000 0.292 714 I C 0.753 176.874 176.117 0.008 0.000 0.998 714 I CA 0.351 61.650 61.300 -0.001 0.000 1.267 714 I CB 0.630 38.636 38.000 0.009 0.000 1.386 714 I HN 0.986 nan 8.210 nan 0.000 0.476 715 G N 3.449 112.264 108.800 0.026 0.000 2.646 715 G HA2 0.695 4.660 3.960 0.008 0.000 0.291 715 G HA3 0.695 4.660 3.960 0.008 0.000 0.291 715 G C -1.240 173.740 174.900 0.133 0.000 1.445 715 G CA -0.596 44.541 45.100 0.061 0.000 0.814 715 G HN 0.831 nan 8.290 nan 0.000 0.495 716 G N -1.741 107.199 108.800 0.233 0.000 2.619 716 G HA2 0.790 4.755 3.960 0.008 0.000 0.296 716 G HA3 0.790 4.755 3.960 0.008 0.000 0.296 716 G C -1.771 173.413 174.900 0.473 0.000 1.334 716 G CA -0.627 44.660 45.100 0.311 0.000 0.934 716 G HN 1.493 nan 8.290 nan 0.000 0.476 717 V N -0.161 120.025 119.914 0.453 0.000 2.888 717 V HA 0.830 4.955 4.120 0.008 0.000 0.309 717 V C -0.852 175.478 176.094 0.393 0.000 1.114 717 V CA -0.571 62.005 62.300 0.461 0.000 0.940 717 V CB 2.278 34.312 31.823 0.352 0.000 1.021 717 V HN 1.011 nan 8.190 nan 0.000 0.426 718 S N 3.659 119.608 115.700 0.416 0.000 2.521 718 S HA 0.808 5.283 4.470 0.008 0.000 0.295 718 S C -0.835 173.898 174.600 0.222 0.000 1.098 718 S CA -0.374 58.009 58.200 0.305 0.000 0.999 718 S CB 1.724 65.139 63.200 0.357 0.000 1.034 718 S HN 0.879 nan 8.310 nan 0.000 0.483 719 S N 2.694 118.486 115.700 0.153 0.000 2.519 719 S HA 0.801 5.276 4.470 0.008 0.000 0.309 719 S C -0.549 174.104 174.600 0.088 0.000 1.100 719 S CA -0.642 57.620 58.200 0.105 0.000 1.059 719 S CB 1.578 64.823 63.200 0.075 0.000 1.008 719 S HN 0.969 nan 8.310 nan 0.000 0.478 720 A N 2.099 124.971 122.820 0.086 0.000 2.340 720 A HA 0.596 4.921 4.320 0.008 0.000 0.331 720 A C 0.981 178.592 177.584 0.045 0.000 1.140 720 A CA -0.724 51.357 52.037 0.073 0.000 0.801 720 A CB 0.979 20.047 19.000 0.114 0.000 1.234 720 A HN 0.844 nan 8.150 nan 0.000 0.469 721 K N 0.364 120.781 120.400 0.028 0.000 2.057 721 K HA -0.058 4.267 4.320 0.008 0.000 0.206 721 K C 0.775 177.390 176.600 0.025 0.000 1.050 721 K CA 1.800 58.099 56.287 0.019 0.000 0.935 721 K CB -0.115 32.391 32.500 0.010 0.000 0.715 721 K HN 0.874 nan 8.250 nan 0.000 0.439 722 T N -3.080 111.494 114.554 0.034 0.000 2.929 722 T HA 0.495 4.850 4.350 0.008 0.000 0.284 722 T C 0.947 175.678 174.700 0.053 0.000 1.014 722 T CA -0.420 61.703 62.100 0.039 0.000 1.051 722 T CB 1.857 70.750 68.868 0.041 0.000 1.028 722 T HN 0.099 nan 8.240 nan 0.000 0.485 723 A N 1.360 124.206 122.820 0.043 0.000 1.969 723 A HA -0.056 4.269 4.320 0.008 0.000 0.218 723 A C 2.273 179.895 177.584 0.063 0.000 1.169 723 A CA 1.106 53.169 52.037 0.044 0.000 0.635 723 A CB -0.657 18.359 19.000 0.026 0.000 0.810 723 A HN 0.946 nan 8.150 nan 0.000 0.445 724 E N 0.641 120.882 120.200 0.069 0.000 2.047 724 E HA -0.218 4.137 4.350 0.008 0.000 0.191 724 E C 0.956 177.647 176.600 0.152 0.000 0.987 724 E CA 1.385 57.838 56.400 0.088 0.000 0.799 724 E CB -0.738 29.009 29.700 0.078 0.000 0.752 724 E HN 0.495 nan 8.360 nan 0.000 0.449 725 D N 0.975 121.485 120.400 0.184 0.000 2.117 725 D HA -0.105 4.540 4.640 0.008 0.000 0.197 725 D C 1.985 178.480 176.300 0.326 0.000 0.987 725 D CA 0.618 54.811 54.000 0.322 0.000 0.829 725 D CB -0.281 40.638 40.800 0.198 0.000 0.961 725 D HN 0.150 nan 8.370 nan 0.000 0.460 726 I N 0.576 121.269 120.570 0.204 0.000 2.439 726 I HA -0.116 4.059 4.170 0.008 0.000 0.251 726 I C 1.990 178.201 176.117 0.157 0.000 1.139 726 I CA 0.729 62.136 61.300 0.179 0.000 1.438 726 I CB -0.243 37.828 38.000 0.119 0.000 1.085 726 I HN -0.081 nan 8.210 nan 0.000 0.427 727 A N -0.763 122.136 122.820 0.131 0.000 1.930 727 A HA -0.174 4.151 4.320 0.008 0.000 0.217 727 A C 2.308 179.987 177.584 0.158 0.000 1.175 727 A CA 2.280 54.383 52.037 0.111 0.000 0.627 727 A CB -1.280 17.758 19.000 0.064 0.000 0.815 727 A HN 0.452 nan 8.150 nan 0.000 0.443 728 T N 0.311 114.964 114.554 0.164 0.000 2.777 728 T HA -0.061 4.294 4.350 0.008 0.000 0.266 728 T C 1.796 176.563 174.700 0.113 0.000 1.040 728 T CA 1.408 63.600 62.100 0.152 0.000 1.141 728 T CB -0.396 68.503 68.868 0.051 0.000 0.868 728 T HN 0.408 nan 8.240 nan 0.000 0.444 729 I N 0.864 121.506 120.570 0.121 0.000 2.179 729 I HA -0.191 3.984 4.170 0.008 0.000 0.242 729 I C 2.539 178.813 176.117 0.262 0.000 1.088 729 I CA 1.434 62.840 61.300 0.177 0.000 1.357 729 I CB -0.253 37.923 38.000 0.293 0.000 1.051 729 I HN 0.172 nan 8.210 nan 0.000 0.409 730 K N -0.144 120.385 120.400 0.216 0.000 2.217 730 K HA -0.161 4.164 4.320 0.008 0.000 0.202 730 K C 2.041 178.763 176.600 0.205 0.000 1.051 730 K CA 1.118 57.505 56.287 0.167 0.000 0.952 730 K CB -0.185 32.378 32.500 0.105 0.000 0.736 730 K HN 0.179 nan 8.250 nan 0.000 0.453 731 F N 0.555 120.550 119.950 0.075 0.000 2.186 731 F HA -0.185 4.347 4.527 0.008 0.000 0.299 731 F C 2.001 177.845 175.800 0.072 0.000 1.090 731 F CA 0.969 59.002 58.000 0.056 0.000 1.307 731 F CB -0.415 38.607 39.000 0.037 0.000 1.019 731 F HN 0.004 nan 8.300 nan 0.000 0.489 732 Y N 0.911 121.111 120.300 -0.167 0.000 2.220 732 Y HA -0.132 4.423 4.550 0.008 0.000 0.291 732 Y C 2.867 178.702 175.900 -0.107 0.000 1.129 732 Y CA 2.080 60.032 58.100 -0.245 0.000 1.161 732 Y CB -0.498 37.863 38.460 -0.164 0.000 0.997 732 Y HN 0.016 nan 8.280 nan 0.000 0.522 733 R N 0.933 121.534 120.500 0.169 0.000 2.127 733 R HA -0.215 4.130 4.340 0.008 0.000 0.238 733 R C 2.382 178.679 176.300 -0.006 0.000 1.134 733 R CA 1.772 57.967 56.100 0.158 0.000 0.975 733 R CB -0.283 30.144 30.300 0.211 0.000 0.865 733 R HN 0.320 nan 8.270 nan 0.000 0.447 734 K N -0.075 120.306 120.400 -0.030 0.000 2.103 734 K HA -0.175 4.150 4.320 0.008 0.000 0.207 734 K C 0.746 177.283 176.600 -0.105 0.000 1.048 734 K CA 2.104 58.376 56.287 -0.026 0.000 0.930 734 K CB 0.096 32.618 32.500 0.035 0.000 0.716 734 K HN 0.217 nan 8.250 nan 0.000 0.444 735 D N -0.757 119.486 120.400 -0.261 0.000 2.324 735 D HA 0.059 4.704 4.640 0.008 0.000 0.212 735 D C 1.647 177.752 176.300 -0.324 0.000 0.984 735 D CA 0.840 54.661 54.000 -0.298 0.000 0.885 735 D CB 0.092 40.644 40.800 -0.413 0.000 0.996 735 D HN 0.272 nan 8.370 nan 0.000 0.505 736 A N 0.451 122.997 122.820 -0.456 0.000 1.897 736 A HA 0.279 4.604 4.320 0.008 0.000 0.215 736 A C 1.866 179.358 177.584 -0.154 0.000 1.181 736 A CA 1.926 53.724 52.037 -0.397 0.000 0.620 736 A CB -0.576 18.087 19.000 -0.561 0.000 0.821 736 A HN 0.307 nan 8.150 nan 0.000 0.443 737 G N -1.174 107.584 108.800 -0.071 0.000 2.132 737 G HA2 -0.168 3.797 3.960 0.008 0.000 0.228 737 G HA3 -0.168 3.797 3.960 0.008 0.000 0.228 737 G C 0.338 175.270 174.900 0.053 0.000 1.000 737 G CA 0.641 45.741 45.100 -0.001 0.000 0.693 737 G HN 1.212 nan 8.290 nan 0.000 0.515 738 S N 0.387 116.162 115.700 0.126 0.000 2.485 738 S HA 0.668 5.143 4.470 0.008 0.000 0.312 738 S C 0.555 175.285 174.600 0.217 0.000 1.102 738 S CA -0.509 57.807 58.200 0.194 0.000 1.066 738 S CB -0.171 63.189 63.200 0.266 0.000 1.102 738 S HN 0.475 nan 8.310 nan 0.000 0.519 739 L N 4.380 125.666 121.223 0.104 0.000 2.330 739 L HA 0.587 4.932 4.340 0.008 0.000 0.271 739 L C 0.238 177.131 176.870 0.038 0.000 1.013 739 L CA -0.760 54.103 54.840 0.037 0.000 0.816 739 L CB 1.792 43.857 42.059 0.010 0.000 1.287 739 L HN 0.510 nan 8.230 nan 0.000 0.435 740 M N 2.322 121.924 119.600 0.004 0.000 2.146 740 M HA 0.454 4.939 4.480 0.008 0.000 0.357 740 M C 0.128 176.422 176.300 -0.009 0.000 1.261 740 M CA -0.300 55.000 55.300 -0.001 0.000 1.106 740 M CB 1.155 33.743 32.600 -0.020 0.000 1.612 740 M HN 0.757 nan 8.290 nan 0.000 0.470 741 A N 7.121 129.936 122.820 -0.008 0.000 2.498 741 A HA 0.303 4.628 4.320 0.008 0.000 0.239 741 A C -2.009 175.578 177.584 0.005 0.000 1.068 741 A CA -1.203 50.831 52.037 -0.006 0.000 0.766 741 A CB -0.467 18.530 19.000 -0.006 0.000 1.003 741 A HN 0.754 nan 8.150 nan 0.000 0.497 742 P HA -0.237 nan 4.420 nan 0.000 0.216 742 P C 1.661 179.006 177.300 0.076 0.000 1.157 742 P CA 1.924 65.059 63.100 0.058 0.000 0.880 742 P CB -0.069 31.661 31.700 0.050 0.000 0.791 743 M N -0.255 119.368 119.600 0.039 0.000 2.117 743 M HA -0.152 4.333 4.480 0.008 0.000 0.262 743 M C 1.209 177.575 176.300 0.111 0.000 1.065 743 M CA 1.911 57.249 55.300 0.063 0.000 1.114 743 M CB -1.359 31.247 32.600 0.010 0.000 1.361 743 M HN -0.243 nan 8.290 nan 0.000 0.408 744 D N 0.214 120.632 120.400 0.030 0.000 2.144 744 D HA -0.043 4.602 4.640 0.008 0.000 0.199 744 D C 2.018 178.252 176.300 -0.109 0.000 0.984 744 D CA 1.704 55.685 54.000 -0.031 0.000 0.834 744 D CB -0.435 40.334 40.800 -0.051 0.000 0.955 744 D HN 0.513 nan 8.370 nan 0.000 0.465 745 A N 0.415 123.188 122.820 -0.079 0.000 1.902 745 A HA -0.173 4.152 4.320 0.008 0.000 0.217 745 A C 2.115 179.669 177.584 -0.049 0.000 1.181 745 A CA 1.113 53.067 52.037 -0.138 0.000 0.623 745 A CB -1.040 17.960 19.000 -0.001 0.000 0.818 745 A HN 0.292 nan 8.150 nan 0.000 0.443 746 F N 0.565 120.483 119.950 -0.054 0.000 2.095 746 F HA -0.164 4.369 4.527 0.009 0.000 0.298 746 F C 1.824 177.589 175.800 -0.059 0.000 1.104 746 F CA 1.913 59.904 58.000 -0.016 0.000 1.232 746 F CB -0.291 38.712 39.000 0.005 0.000 0.987 746 F HN 0.138 nan 8.300 nan 0.000 0.475 747 L N -0.867 120.269 121.223 -0.144 0.000 2.156 747 L HA -0.227 4.118 4.340 0.008 0.000 0.208 747 L C 2.570 179.271 176.870 -0.282 0.000 1.095 747 L CA 0.962 55.644 54.840 -0.263 0.000 0.770 747 L CB -0.803 41.215 42.059 -0.069 0.000 0.914 747 L HN 0.319 nan 8.230 nan 0.000 0.439 748 C N -0.559 118.559 119.300 -0.304 0.000 2.476 748 C HA -0.065 4.400 4.460 0.008 0.000 0.278 748 C C 3.128 178.028 174.990 -0.151 0.000 1.274 748 C CA 0.646 59.445 59.018 -0.364 0.000 1.713 748 C CB -0.892 26.294 27.740 -0.923 0.000 2.039 748 C HN 0.609 nan 8.230 nan 0.000 0.484 749 A N 0.514 123.279 122.820 -0.092 0.000 1.908 749 A HA -0.237 4.088 4.320 0.008 0.000 0.218 749 A C 2.289 179.824 177.584 -0.082 0.000 1.181 749 A CA 1.846 53.936 52.037 0.089 0.000 0.627 749 A CB -0.688 18.352 19.000 0.067 0.000 0.818 749 A HN 0.645 nan 8.150 nan 0.000 0.445 750 R N -0.660 119.677 120.500 -0.272 0.000 2.091 750 R HA -0.138 4.207 4.340 0.008 0.000 0.238 750 R C 2.253 178.428 176.300 -0.208 0.000 1.136 750 R CA 1.657 57.560 56.100 -0.329 0.000 0.959 750 R CB -0.674 29.270 30.300 -0.594 0.000 0.856 750 R HN 0.482 nan 8.270 nan 0.000 0.437 751 G N 0.437 109.129 108.800 -0.180 0.000 2.422 751 G HA2 -0.258 3.707 3.960 0.008 0.000 0.218 751 G HA3 -0.258 3.707 3.960 0.008 0.000 0.218 751 G C 1.393 176.339 174.900 0.075 0.000 1.140 751 G CA 0.487 45.562 45.100 -0.041 0.000 0.775 751 G HN 0.302 nan 8.290 nan 0.000 0.545 752 M N -0.461 119.173 119.600 0.058 0.000 2.476 752 M HA 0.125 4.610 4.480 0.008 0.000 0.262 752 M C 2.257 178.571 176.300 0.024 0.000 1.079 752 M CA 0.823 56.165 55.300 0.070 0.000 1.104 752 M CB 0.096 32.767 32.600 0.118 0.000 1.409 752 M HN 0.024 nan 8.290 nan 0.000 0.467 753 K N 0.053 120.454 120.400 0.002 0.000 2.152 753 K HA -0.089 4.236 4.320 0.008 0.000 0.206 753 K C 1.658 178.264 176.600 0.011 0.000 1.048 753 K CA 1.862 58.141 56.287 -0.013 0.000 0.933 753 K CB -0.429 32.047 32.500 -0.041 0.000 0.721 753 K HN 0.499 nan 8.250 nan 0.000 0.447 754 T N -1.956 112.622 114.554 0.041 0.000 3.105 754 T HA 0.124 4.479 4.350 0.008 0.000 0.253 754 T C 1.428 176.157 174.700 0.049 0.000 1.047 754 T CA -0.248 61.884 62.100 0.053 0.000 0.944 754 T CB 0.001 68.920 68.868 0.085 0.000 1.016 754 T HN -0.006 nan 8.240 nan 0.000 0.544 755 L N 2.480 123.727 121.223 0.040 0.000 1.990 755 L HA 0.076 4.421 4.340 0.008 0.000 0.213 755 L C -0.921 175.937 176.870 -0.019 0.000 1.072 755 L CA 2.159 57.013 54.840 0.023 0.000 0.755 755 L CB -1.134 40.922 42.059 -0.005 0.000 0.889 755 L HN 0.120 nan 8.230 nan 0.000 0.432 756 P HA -0.169 nan 4.420 nan 0.000 0.215 756 P C 1.957 179.250 177.300 -0.011 0.000 1.153 756 P CA 1.457 64.516 63.100 -0.067 0.000 0.853 756 P CB -0.073 31.601 31.700 -0.044 0.000 0.788 757 I N -1.065 119.514 120.570 0.014 0.000 2.546 757 I HA -0.116 4.059 4.170 0.008 0.000 0.255 757 I C 2.225 178.362 176.117 0.033 0.000 1.163 757 I CA 1.227 62.545 61.300 0.030 0.000 1.457 757 I CB -0.297 37.718 38.000 0.025 0.000 1.092 757 I HN -0.233 nan 8.210 nan 0.000 0.434 758 R N -0.807 119.715 120.500 0.037 0.000 2.066 758 R HA -0.096 4.249 4.340 0.008 0.000 0.232 758 R C 2.126 178.511 176.300 0.143 0.000 1.131 758 R CA 1.364 57.486 56.100 0.038 0.000 0.955 758 R CB -0.348 30.006 30.300 0.090 0.000 0.851 758 R HN 0.268 nan 8.270 nan 0.000 0.432 759 M N 0.691 120.397 119.600 0.177 0.000 2.159 759 M HA -0.172 4.313 4.480 0.008 0.000 0.263 759 M C 2.186 178.715 176.300 0.381 0.000 1.063 759 M CA 1.536 56.975 55.300 0.231 0.000 1.110 759 M CB -0.905 31.578 32.600 -0.195 0.000 1.374 759 M HN 0.204 nan 8.290 nan 0.000 0.411 760 Q N 0.204 120.171 119.800 0.278 0.000 2.084 760 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 760 Q C 1.985 178.093 176.000 0.180 0.000 0.978 760 Q CA 1.424 57.393 55.803 0.277 0.000 0.844 760 Q CB -0.005 28.836 28.738 0.171 0.000 0.898 760 Q HN 0.504 nan 8.270 nan 0.000 0.426 761 I N -0.298 120.337 120.570 0.107 0.000 2.333 761 I HA -0.246 3.929 4.170 0.008 0.000 0.246 761 I C 2.222 178.382 176.117 0.070 0.000 1.106 761 I CA 0.641 61.964 61.300 0.038 0.000 1.411 761 I CB -0.418 37.552 38.000 -0.049 0.000 1.082 761 I HN 0.285 nan 8.210 nan 0.000 0.420 762 H N 0.373 119.536 119.070 0.156 0.000 2.289 762 H HA -0.251 4.312 4.556 0.011 0.000 0.296 762 H C 2.250 177.698 175.328 0.199 0.000 1.091 762 H CA 2.072 58.238 56.048 0.197 0.000 1.274 762 H CB -0.382 29.536 29.762 0.260 0.000 1.364 762 H HN 0.340 nan 8.280 nan 0.000 0.490 763 M N 0.602 120.401 119.600 0.332 0.000 2.065 763 M HA -0.163 4.322 4.480 0.008 0.000 0.259 763 M C 2.043 178.433 176.300 0.150 0.000 1.069 763 M CA 1.733 57.163 55.300 0.217 0.000 1.110 763 M CB 0.092 32.738 32.600 0.076 0.000 1.328 763 M HN 0.140 nan 8.290 nan 0.000 0.405 764 E N 0.364 120.632 120.200 0.114 0.000 2.072 764 E HA -0.166 4.189 4.350 0.008 0.000 0.191 764 E C 1.629 178.264 176.600 0.057 0.000 0.985 764 E CA 1.509 57.946 56.400 0.062 0.000 0.801 764 E CB -0.637 29.093 29.700 0.049 0.000 0.750 764 E HN 0.731 nan 8.360 nan 0.000 0.452 765 N N 0.312 119.067 118.700 0.092 0.000 2.106 765 N HA -0.114 4.631 4.740 0.008 0.000 0.188 765 N C 2.087 177.681 175.510 0.140 0.000 1.029 765 N CA 0.855 53.962 53.050 0.096 0.000 0.848 765 N CB -0.219 38.330 38.487 0.104 0.000 1.007 765 N HN 0.127 nan 8.380 nan 0.000 0.423 766 G N 1.455 110.389 108.800 0.224 0.000 2.442 766 G HA2 -0.191 3.774 3.960 0.008 0.000 0.219 766 G HA3 -0.191 3.774 3.960 0.008 0.000 0.219 766 G C 1.544 176.438 174.900 -0.009 0.000 1.141 766 G CA 0.446 45.742 45.100 0.327 0.000 0.763 766 G HN 0.134 nan 8.290 nan 0.000 0.554 767 L N -0.303 120.841 121.223 -0.132 0.000 2.072 767 L HA 0.018 4.363 4.340 0.008 0.000 0.205 767 L C 2.970 179.683 176.870 -0.261 0.000 1.079 767 L CA 1.162 55.769 54.840 -0.389 0.000 0.752 767 L CB -0.187 41.729 42.059 -0.238 0.000 0.906 767 L HN 0.144 nan 8.230 nan 0.000 0.436 768 K N -0.662 119.677 120.400 -0.103 0.000 2.103 768 K HA -0.086 4.239 4.320 0.008 0.000 0.204 768 K C 2.013 178.619 176.600 0.010 0.000 1.052 768 K CA 0.944 57.204 56.287 -0.046 0.000 0.945 768 K CB -0.101 32.387 32.500 -0.020 0.000 0.722 768 K HN 0.099 nan 8.250 nan 0.000 0.443 769 V N 1.470 121.413 119.914 0.048 0.000 2.358 769 V HA -0.226 3.899 4.120 0.008 0.000 0.246 769 V C 2.344 178.537 176.094 0.164 0.000 1.047 769 V CA 1.988 64.386 62.300 0.163 0.000 1.035 769 V CB -0.560 31.418 31.823 0.258 0.000 0.658 769 V HN 0.329 nan 8.190 nan 0.000 0.452 770 A N -0.304 122.459 122.820 -0.094 0.000 1.902 770 A HA -0.221 4.104 4.320 0.008 0.000 0.217 770 A C 2.294 179.760 177.584 -0.196 0.000 1.181 770 A CA 1.850 53.673 52.037 -0.357 0.000 0.623 770 A CB -0.403 18.001 19.000 -0.993 0.000 0.818 770 A HN 0.520 nan 8.150 nan 0.000 0.443 771 K N -1.615 118.685 120.400 -0.167 0.000 2.148 771 K HA -0.071 4.254 4.320 0.008 0.000 0.204 771 K C 1.733 178.333 176.600 0.000 0.000 1.050 771 K CA 1.400 57.630 56.287 -0.096 0.000 0.942 771 K CB -0.278 32.167 32.500 -0.092 0.000 0.724 771 K HN 0.580 nan 8.250 nan 0.000 0.446 772 F N 1.468 121.373 119.950 -0.075 0.000 2.146 772 F HA -0.130 4.403 4.527 0.010 0.000 0.298 772 F C 1.693 177.483 175.800 -0.018 0.000 1.096 772 F CA 1.128 59.109 58.000 -0.031 0.000 1.275 772 F CB -0.004 38.983 39.000 -0.021 0.000 1.008 772 F HN -0.126 nan 8.300 nan 0.000 0.480 773 L N 0.190 121.324 121.223 -0.148 0.000 2.093 773 L HA -0.174 4.171 4.340 0.008 0.000 0.208 773 L C 2.464 179.219 176.870 -0.192 0.000 1.085 773 L CA 1.607 56.276 54.840 -0.286 0.000 0.755 773 L CB -0.733 41.154 42.059 -0.287 0.000 0.904 773 L HN 0.239 nan 8.230 nan 0.000 0.435 774 E N 0.373 120.499 120.200 -0.122 0.000 2.106 774 E HA -0.274 4.081 4.350 0.008 0.000 0.192 774 E C 2.033 178.585 176.600 -0.079 0.000 0.984 774 E CA 1.319 57.675 56.400 -0.074 0.000 0.806 774 E CB 0.185 29.844 29.700 -0.068 0.000 0.750 774 E HN 0.580 nan 8.360 nan 0.000 0.458 775 Q N -0.586 119.143 119.800 -0.118 0.000 2.432 775 Q HA -0.016 4.329 4.340 0.008 0.000 0.205 775 Q C 0.564 176.471 176.000 -0.155 0.000 0.945 775 Q CA 0.652 56.385 55.803 -0.118 0.000 0.924 775 Q CB -0.134 28.544 28.738 -0.101 0.000 1.016 775 Q HN 0.166 nan 8.270 nan 0.000 0.503 776 H N 1.949 120.838 119.070 -0.301 0.000 2.683 776 H HA -0.006 4.554 4.556 0.008 0.000 0.339 776 H C 0.846 176.081 175.328 -0.154 0.000 1.081 776 H CA 0.666 56.539 56.048 -0.293 0.000 1.432 776 H CB 1.186 30.691 29.762 -0.430 0.000 1.462 776 H HN 0.502 nan 8.280 nan 0.000 0.557 777 E N 4.398 124.505 120.200 -0.155 0.000 2.427 777 E HA -0.099 4.256 4.350 0.008 0.000 0.196 777 E C 0.410 177.057 176.600 0.078 0.000 1.028 777 E CA 0.681 57.056 56.400 -0.041 0.000 0.864 777 E CB 0.040 29.681 29.700 -0.098 0.000 0.813 777 E HN 0.538 nan 8.360 nan 0.000 0.514 778 K N 0.445 120.996 120.400 0.252 0.000 2.444 778 K HA 0.182 4.507 4.320 0.008 0.000 0.193 778 K C 0.195 176.874 176.600 0.131 0.000 1.024 778 K CA 0.016 56.414 56.287 0.186 0.000 1.077 778 K CB 0.552 33.174 32.500 0.203 0.000 0.833 778 K HN 0.115 nan 8.250 nan 0.000 0.517 779 I N 1.326 121.967 120.570 0.119 0.000 2.354 779 I HA 0.048 4.223 4.170 0.008 0.000 0.292 779 I C 1.487 177.665 176.117 0.102 0.000 0.989 779 I CA -0.225 61.141 61.300 0.110 0.000 1.188 779 I CB 1.557 39.581 38.000 0.041 0.000 1.342 779 I HN -0.239 nan 8.210 nan 0.000 0.457 780 V N 5.821 125.809 119.914 0.124 0.000 2.283 780 V HA -0.082 4.043 4.120 0.008 0.000 0.243 780 V C 0.809 176.964 176.094 0.101 0.000 1.039 780 V CA 1.443 63.803 62.300 0.099 0.000 1.016 780 V CB -0.527 31.355 31.823 0.098 0.000 0.650 780 V HN 0.881 nan 8.190 nan 0.000 0.449 781 K N -0.945 119.540 120.400 0.142 0.000 2.551 781 K HA 0.668 4.993 4.320 0.008 0.000 0.269 781 K C -1.914 174.819 176.600 0.222 0.000 0.949 781 K CA -0.749 55.628 56.287 0.150 0.000 0.849 781 K CB 2.532 35.115 32.500 0.139 0.000 1.411 781 K HN -0.147 nan 8.250 nan 0.000 0.432 782 V N 1.571 121.607 119.914 0.203 0.000 2.409 782 V HA 0.273 4.398 4.120 0.008 0.000 0.291 782 V C -0.437 175.803 176.094 0.243 0.000 1.020 782 V CA -0.848 61.607 62.300 0.258 0.000 0.848 782 V CB 1.345 33.247 31.823 0.132 0.000 0.990 782 V HN 0.829 nan 8.190 nan 0.000 0.430 783 N N 3.737 122.614 118.700 0.294 0.000 3.083 783 N HA 0.190 4.935 4.740 0.008 0.000 0.260 783 N C -0.798 174.594 175.510 -0.196 0.000 1.163 783 N CA -0.222 52.926 53.050 0.164 0.000 1.060 783 N CB 0.128 38.797 38.487 0.304 0.000 1.345 783 N HN 0.662 nan 8.380 nan 0.000 0.515 784 H N 2.376 121.137 119.070 -0.515 0.000 2.505 784 H HA 0.220 4.780 4.556 0.008 0.000 0.338 784 H C -1.937 172.913 175.328 -0.798 0.000 1.057 784 H CA -1.949 53.736 56.048 -0.604 0.000 1.202 784 H CB 2.233 31.593 29.762 -0.670 0.000 1.466 784 H HN 0.253 nan 8.280 nan 0.000 0.499 785 P HA -0.035 nan 4.420 nan 0.000 0.230 785 P C 1.065 178.270 177.300 -0.159 0.000 1.158 785 P CA 0.926 63.828 63.100 -0.331 0.000 0.769 785 P CB 0.142 31.781 31.700 -0.102 0.000 0.807 786 G N -0.619 107.967 108.800 -0.357 0.000 3.042 786 G HA2 0.145 4.110 3.960 0.008 0.000 0.212 786 G HA3 0.145 4.110 3.960 0.008 0.000 0.212 786 G C 0.533 175.270 174.900 -0.271 0.000 1.166 786 G CA -0.169 44.451 45.100 -0.799 0.000 0.767 786 G HN 0.196 nan 8.290 nan 0.000 0.546 787 L N 0.531 121.641 121.223 -0.189 0.000 2.326 787 L HA 0.279 4.624 4.340 0.008 0.000 0.278 787 L C 1.585 178.189 176.870 -0.443 0.000 1.092 787 L CA -0.538 54.143 54.840 -0.265 0.000 0.810 787 L CB 1.742 43.705 42.059 -0.161 0.000 1.153 787 L HN 0.102 nan 8.230 nan 0.000 0.439 788 E N 1.115 120.999 120.200 -0.527 0.000 2.160 788 E HA -0.205 4.150 4.350 0.008 0.000 0.195 788 E C 1.934 178.396 176.600 -0.229 0.000 0.991 788 E CA 1.697 57.763 56.400 -0.558 0.000 0.810 788 E CB 0.227 29.753 29.700 -0.289 0.000 0.742 788 E HN 0.746 nan 8.360 nan 0.000 0.466 789 S N -0.563 115.071 115.700 -0.110 0.000 2.428 789 S HA -0.110 4.365 4.470 0.008 0.000 0.230 789 S C 0.781 175.417 174.600 0.061 0.000 1.014 789 S CA -0.114 58.078 58.200 -0.015 0.000 0.957 789 S CB -0.463 62.737 63.200 0.001 0.000 0.784 789 S HN 0.263 nan 8.310 nan 0.000 0.499 790 F N 5.777 125.699 119.950 -0.046 0.000 2.543 790 F HA 0.330 4.862 4.527 0.009 0.000 0.375 790 F C -2.242 173.594 175.800 0.060 0.000 1.075 790 F CA -2.753 55.260 58.000 0.021 0.000 1.225 790 F CB 0.284 39.311 39.000 0.045 0.000 1.099 790 F HN 0.046 nan 8.300 nan 0.000 0.561 791 P HA 0.174 nan 4.420 nan 0.000 0.266 791 P C 0.292 177.369 177.300 -0.371 0.000 1.215 791 P CA 0.715 63.571 63.100 -0.407 0.000 0.763 791 P CB 0.624 32.070 31.700 -0.423 0.000 0.806 792 G N 2.437 111.200 108.800 -0.060 0.000 2.130 792 G HA2 -0.268 3.697 3.960 0.008 0.000 0.216 792 G HA3 -0.268 3.697 3.960 0.008 0.000 0.216 792 G C 0.982 176.011 174.900 0.215 0.000 0.999 792 G CA 0.321 45.456 45.100 0.060 0.000 0.686 792 G HN 0.771 nan 8.290 nan 0.000 0.515 793 H N 0.417 119.590 119.070 0.172 0.000 2.389 793 H HA -0.049 4.512 4.556 0.008 0.000 0.299 793 H C 1.903 177.329 175.328 0.164 0.000 1.081 793 H CA 1.747 57.924 56.048 0.215 0.000 1.345 793 H CB 0.232 30.098 29.762 0.172 0.000 1.393 793 H HN 0.426 nan 8.280 nan 0.000 0.520 794 D N 0.703 121.129 120.400 0.043 0.000 2.144 794 D HA -0.088 4.556 4.640 0.008 0.000 0.200 794 D C 2.455 178.739 176.300 -0.027 0.000 0.978 794 D CA 0.778 54.764 54.000 -0.025 0.000 0.833 794 D CB -0.069 40.761 40.800 0.051 0.000 0.961 794 D HN 0.489 nan 8.370 nan 0.000 0.470 795 I N 1.176 121.755 120.570 0.016 0.000 2.252 795 I HA -0.206 3.969 4.170 0.008 0.000 0.245 795 I C 2.457 178.586 176.117 0.019 0.000 1.102 795 I CA 0.972 62.284 61.300 0.021 0.000 1.385 795 I CB -0.174 37.850 38.000 0.040 0.000 1.064 795 I HN -0.088 nan 8.210 nan 0.000 0.414 796 A N 0.425 123.274 122.820 0.049 0.000 1.968 796 A HA -0.188 4.137 4.320 0.008 0.000 0.217 796 A C 2.380 179.964 177.584 0.000 0.000 1.169 796 A CA 1.341 53.426 52.037 0.080 0.000 0.638 796 A CB -0.385 18.752 19.000 0.229 0.000 0.812 796 A HN 0.319 nan 8.150 nan 0.000 0.446 797 K N 0.024 120.377 120.400 -0.077 0.000 2.057 797 K HA -0.111 4.213 4.320 0.008 0.000 0.206 797 K C 1.897 178.438 176.600 -0.099 0.000 1.050 797 K CA 1.543 57.757 56.287 -0.121 0.000 0.935 797 K CB -0.127 32.240 32.500 -0.221 0.000 0.715 797 K HN 0.423 nan 8.250 nan 0.000 0.439 798 K N 0.028 120.388 120.400 -0.067 0.000 2.116 798 K HA -0.078 4.246 4.320 0.008 0.000 0.203 798 K C 2.152 178.725 176.600 -0.045 0.000 1.052 798 K CA 1.141 57.400 56.287 -0.047 0.000 0.952 798 K CB 0.121 32.604 32.500 -0.028 0.000 0.729 798 K HN 0.228 nan 8.250 nan 0.000 0.446 799 Q N -0.399 119.377 119.800 -0.041 0.000 2.398 799 Q HA 0.137 4.482 4.340 0.008 0.000 0.204 799 Q C 0.343 176.318 176.000 -0.041 0.000 0.932 799 Q CA 0.416 56.201 55.803 -0.031 0.000 0.916 799 Q CB 0.461 29.191 28.738 -0.014 0.000 1.024 799 Q HN 0.245 nan 8.270 nan 0.000 0.504 800 M N -0.253 119.298 119.600 -0.083 0.000 2.528 800 M HA 0.214 4.699 4.480 0.008 0.000 0.321 800 M C 0.575 176.765 176.300 -0.183 0.000 1.153 800 M CA -0.304 54.927 55.300 -0.115 0.000 0.951 800 M CB 1.874 34.377 32.600 -0.160 0.000 1.705 800 M HN -0.067 nan 8.290 nan 0.000 0.451 801 T N -2.073 112.417 114.554 -0.106 0.000 3.100 801 T HA 0.405 4.760 4.350 0.008 0.000 0.253 801 T C 0.655 175.171 174.700 -0.307 0.000 1.118 801 T CA 0.367 62.405 62.100 -0.103 0.000 1.058 801 T CB 0.011 68.912 68.868 0.055 0.000 0.953 801 T HN 0.891 nan 8.240 nan 0.000 0.515 802 G N -0.484 107.954 108.800 -0.603 0.000 2.561 802 G HA2 0.569 4.534 3.960 0.008 0.000 0.310 802 G HA3 0.569 4.534 3.960 0.008 0.000 0.310 802 G C -2.229 171.962 174.900 -1.182 0.000 1.292 802 G CA -1.156 43.169 45.100 -1.291 0.000 0.811 802 G HN 0.224 nan 8.290 nan 0.000 0.482 803 Y N -0.797 119.140 120.300 -0.605 0.000 2.553 803 Y HA 0.632 5.186 4.550 0.007 0.000 0.347 803 Y C 0.911 176.780 175.900 -0.051 0.000 1.019 803 Y CA -0.319 57.676 58.100 -0.175 0.000 1.032 803 Y CB 2.065 40.498 38.460 -0.045 0.000 1.284 803 Y HN 0.843 nan 8.280 nan 0.000 0.466 804 G N -0.004 108.880 108.800 0.140 0.000 2.653 804 G HA2 0.347 4.312 3.960 0.008 0.000 0.265 804 G HA3 0.347 4.312 3.960 0.008 0.000 0.265 804 G C 0.450 175.429 174.900 0.132 0.000 1.237 804 G CA -0.095 44.993 45.100 -0.020 0.000 0.946 804 G HN 0.740 nan 8.290 nan 0.000 0.522 805 S N -2.010 113.806 115.700 0.194 0.000 2.578 805 S HA 0.202 4.677 4.470 0.008 0.000 0.231 805 S C 0.482 175.287 174.600 0.340 0.000 0.994 805 S CA -0.185 58.235 58.200 0.367 0.000 0.956 805 S CB 0.295 63.747 63.200 0.421 0.000 0.870 805 S HN 0.405 nan 8.310 nan 0.000 0.494 806 T N 3.805 118.453 114.554 0.156 0.000 2.744 806 T HA 0.653 5.008 4.350 0.008 0.000 0.291 806 T C -0.676 174.129 174.700 0.175 0.000 0.957 806 T CA -0.511 61.561 62.100 -0.046 0.000 1.002 806 T CB 0.159 68.719 68.868 -0.513 0.000 0.919 806 T HN 0.476 nan 8.240 nan 0.000 0.468 807 F N 1.564 121.573 119.950 0.099 0.000 2.685 807 F HA 0.862 5.394 4.527 0.007 0.000 0.315 807 F C -1.868 174.047 175.800 0.191 0.000 1.126 807 F CA -1.867 56.213 58.000 0.133 0.000 0.950 807 F CB 0.979 40.027 39.000 0.081 0.000 1.360 807 F HN 0.388 nan 8.300 nan 0.000 0.469 808 L N 2.287 123.725 121.223 0.358 0.000 2.333 808 L HA 0.877 5.222 4.340 0.008 0.000 0.269 808 L C -1.236 175.869 176.870 0.390 0.000 1.010 808 L CA -0.915 54.038 54.840 0.187 0.000 0.818 808 L CB 1.860 43.987 42.059 0.113 0.000 1.306 808 L HN 0.758 nan 8.230 nan 0.000 0.430 809 F N 0.095 120.138 119.950 0.154 0.000 2.662 809 F HA 0.647 5.179 4.527 0.008 0.000 0.312 809 F C -0.952 174.913 175.800 0.108 0.000 1.113 809 F CA -0.914 57.184 58.000 0.163 0.000 0.951 809 F CB 1.227 40.347 39.000 0.199 0.000 1.344 809 F HN 0.555 nan 8.300 nan 0.000 0.462 810 E N 2.516 122.892 120.200 0.293 0.000 2.179 810 E HA 0.449 4.804 4.350 0.008 0.000 0.275 810 E C -0.999 175.734 176.600 0.222 0.000 0.945 810 E CA -0.961 55.539 56.400 0.166 0.000 0.792 810 E CB 1.167 30.948 29.700 0.136 0.000 1.125 810 E HN 0.571 nan 8.360 nan 0.000 0.397 811 M N 2.781 122.473 119.600 0.154 0.000 2.613 811 M HA 0.269 4.754 4.480 0.008 0.000 0.301 811 M C 0.978 177.349 176.300 0.117 0.000 1.205 811 M CA -0.272 55.121 55.300 0.155 0.000 0.950 811 M CB 0.990 33.671 32.600 0.134 0.000 1.585 811 M HN 0.493 nan 8.290 nan 0.000 0.490 812 K N 0.379 120.840 120.400 0.103 0.000 2.057 812 K HA -0.065 4.260 4.320 0.008 0.000 0.207 812 K C 0.651 177.303 176.600 0.086 0.000 1.049 812 K CA 1.235 57.573 56.287 0.084 0.000 0.931 812 K CB 0.192 32.735 32.500 0.071 0.000 0.714 812 K HN 0.816 nan 8.250 nan 0.000 0.440 813 S N -2.164 113.593 115.700 0.095 0.000 2.705 813 S HA 0.195 4.669 4.470 0.008 0.000 0.280 813 S C 0.329 175.024 174.600 0.159 0.000 1.174 813 S CA -0.983 57.289 58.200 0.120 0.000 0.823 813 S CB 0.380 63.640 63.200 0.100 0.000 1.162 813 S HN 0.140 nan 8.310 nan 0.000 0.487 814 F N 1.272 121.250 119.950 0.048 0.000 2.163 814 F HA 0.104 4.636 4.527 0.008 0.000 0.297 814 F C 2.205 178.019 175.800 0.023 0.000 1.094 814 F CA 1.795 59.822 58.000 0.045 0.000 1.290 814 F CB -0.172 38.850 39.000 0.036 0.000 1.017 814 F HN 0.706 nan 8.300 nan 0.000 0.483 815 E N 0.718 120.831 120.200 -0.145 0.000 2.110 815 E HA -0.156 4.199 4.350 0.008 0.000 0.193 815 E C 2.241 178.744 176.600 -0.162 0.000 0.988 815 E CA 1.324 57.590 56.400 -0.222 0.000 0.804 815 E CB -0.518 29.152 29.700 -0.050 0.000 0.745 815 E HN 0.490 nan 8.360 nan 0.000 0.458 816 A N 0.613 123.395 122.820 -0.064 0.000 1.902 816 A HA -0.088 4.237 4.320 0.008 0.000 0.217 816 A C 2.358 179.927 177.584 -0.025 0.000 1.181 816 A CA 1.881 53.908 52.037 -0.017 0.000 0.623 816 A CB -0.838 18.182 19.000 0.033 0.000 0.818 816 A HN 0.303 nan 8.150 nan 0.000 0.443 817 A N -0.167 122.625 122.820 -0.046 0.000 1.902 817 A HA -0.171 4.154 4.320 0.008 0.000 0.217 817 A C 2.151 179.658 177.584 -0.130 0.000 1.181 817 A CA 1.980 53.997 52.037 -0.033 0.000 0.623 817 A CB -0.481 18.542 19.000 0.038 0.000 0.818 817 A HN 0.550 nan 8.150 nan 0.000 0.443 818 K N -0.003 120.193 120.400 -0.340 0.000 2.032 818 K HA -0.198 4.127 4.320 0.008 0.000 0.209 818 K C 2.002 178.515 176.600 -0.145 0.000 1.048 818 K CA 1.841 57.905 56.287 -0.372 0.000 0.927 818 K CB -0.219 31.912 32.500 -0.615 0.000 0.712 818 K HN 0.445 nan 8.250 nan 0.000 0.441 819 K N 0.456 120.818 120.400 -0.063 0.000 2.097 819 K HA -0.156 4.169 4.320 0.008 0.000 0.206 819 K C 2.156 178.859 176.600 0.171 0.000 1.049 819 K CA 1.132 57.484 56.287 0.108 0.000 0.933 819 K CB -0.169 32.364 32.500 0.055 0.000 0.717 819 K HN 0.113 nan 8.250 nan 0.000 0.442 820 L N 0.975 122.244 121.223 0.078 0.000 2.027 820 L HA -0.116 4.229 4.340 0.008 0.000 0.206 820 L C 2.042 178.961 176.870 0.083 0.000 1.074 820 L CA 1.701 56.598 54.840 0.095 0.000 0.745 820 L CB -0.248 41.877 42.059 0.110 0.000 0.898 820 L HN 0.148 nan 8.230 nan 0.000 0.433 821 M N -1.100 118.522 119.600 0.036 0.000 2.296 821 M HA -0.138 4.347 4.480 0.008 0.000 0.265 821 M C 1.578 177.857 176.300 -0.035 0.000 1.064 821 M CA 1.420 56.726 55.300 0.010 0.000 1.109 821 M CB -0.189 32.406 32.600 -0.008 0.000 1.396 821 M HN 0.323 nan 8.290 nan 0.000 0.430 822 E N -1.381 118.766 120.200 -0.088 0.000 2.474 822 E HA -0.007 4.348 4.350 0.008 0.000 0.195 822 E C 0.028 176.378 176.600 -0.417 0.000 1.039 822 E CA 0.326 56.580 56.400 -0.244 0.000 0.881 822 E CB 0.308 29.815 29.700 -0.322 0.000 0.970 822 E HN 0.596 nan 8.360 nan 0.000 0.486 823 H N -0.250 118.816 119.070 -0.008 0.000 2.505 823 H HA 0.274 4.835 4.556 0.008 0.000 0.260 823 H C -0.689 174.643 175.328 0.006 0.000 1.168 823 H CA -0.200 55.847 56.048 -0.001 0.000 0.945 823 H CB 0.332 30.093 29.762 -0.002 0.000 1.800 823 H HN -0.109 nan 8.280 nan 0.000 0.586 824 L N 0.546 121.808 121.223 0.065 0.000 2.309 824 L HA 0.315 4.660 4.340 0.008 0.000 0.282 824 L C 0.729 177.617 176.870 0.030 0.000 1.036 824 L CA -0.476 54.395 54.840 0.051 0.000 0.806 824 L CB 1.799 43.882 42.059 0.041 0.000 1.220 824 L HN 0.072 nan 8.230 nan 0.000 0.429 825 K N 1.292 121.710 120.400 0.029 0.000 2.276 825 K HA 0.080 4.405 4.320 0.008 0.000 0.198 825 K C 1.360 177.966 176.600 0.011 0.000 1.052 825 K CA 0.494 56.792 56.287 0.019 0.000 0.984 825 K CB 0.354 32.867 32.500 0.021 0.000 0.836 825 K HN 0.421 nan 8.250 nan 0.000 0.490 826 V N 0.086 120.006 119.914 0.010 0.000 2.521 826 V HA 0.002 4.127 4.120 0.008 0.000 0.239 826 V C 0.870 176.968 176.094 0.006 0.000 1.053 826 V CA 0.148 62.451 62.300 0.005 0.000 1.073 826 V CB -0.058 31.765 31.823 0.001 0.000 0.746 826 V HN 0.149 nan 8.190 nan 0.000 0.476 827 C N 2.037 121.344 119.300 0.012 0.000 2.642 827 C HA 0.346 4.811 4.460 0.008 0.000 0.420 827 C C 0.946 175.940 174.990 0.008 0.000 1.349 827 C CA -0.047 58.978 59.018 0.013 0.000 1.821 827 C CB -0.749 27.007 27.740 0.025 0.000 2.637 827 C HN 0.481 nan 8.230 nan 0.000 0.605 828 T N 4.275 118.831 114.554 0.002 0.000 2.771 828 T HA 0.323 4.678 4.350 0.008 0.000 0.281 828 T C -0.219 174.480 174.700 -0.002 0.000 0.982 828 T CA -0.359 61.740 62.100 -0.002 0.000 0.978 828 T CB 0.932 69.797 68.868 -0.006 0.000 0.930 828 T HN 0.485 nan 8.240 nan 0.000 0.447 829 L N 4.314 125.535 121.223 -0.003 0.000 2.433 829 L HA 0.578 4.923 4.340 0.008 0.000 0.284 829 L C -0.062 176.810 176.870 0.003 0.000 1.120 829 L CA 0.445 55.286 54.840 0.001 0.000 0.879 829 L CB -1.270 40.786 42.059 -0.006 0.000 1.232 829 L HN 0.867 nan 8.230 nan 0.000 0.454 830 A N 3.954 126.778 122.820 0.006 0.000 2.599 830 A HA 0.625 4.950 4.320 0.008 0.000 0.294 830 A C -0.594 176.995 177.584 0.009 0.000 1.055 830 A CA -0.226 51.815 52.037 0.006 0.000 0.683 830 A CB 0.740 19.738 19.000 -0.004 0.000 1.278 830 A HN 0.890 nan 8.150 nan 0.000 0.412 831 V N -0.153 119.772 119.914 0.018 0.000 3.641 831 V HA 0.834 4.958 4.120 0.008 0.000 0.286 831 V C 0.716 176.805 176.094 -0.008 0.000 1.027 831 V CA 0.531 62.846 62.300 0.024 0.000 1.032 831 V CB 0.673 32.526 31.823 0.049 0.000 1.238 831 V HN 2.932 nan 8.190 nan 0.000 0.439 832 S N -0.326 115.363 115.700 -0.017 0.000 3.960 832 S HA 0.002 4.477 4.470 0.008 0.000 0.671 832 S C -1.014 173.517 174.600 -0.115 0.000 1.405 832 S CA 0.654 58.811 58.200 -0.071 0.000 1.519 832 S CB -1.199 61.957 63.200 -0.074 0.000 0.362 832 S HN 2.564 nan 8.310 nan 0.000 1.244 833 L N -0.986 120.119 121.223 -0.196 0.000 2.765 833 L HA 0.889 5.234 4.340 0.008 0.000 0.263 833 L C 1.074 177.629 176.870 -0.525 0.000 1.068 833 L CA 0.045 54.693 54.840 -0.320 0.000 0.903 833 L CB 0.723 42.571 42.059 -0.352 0.000 1.512 833 L HN 2.239 nan 8.230 nan 0.000 0.404 834 G N -0.864 107.407 108.800 -0.882 0.000 2.153 834 G HA2 -0.205 3.760 3.960 0.008 0.000 0.252 834 G HA3 -0.205 3.760 3.960 0.008 0.000 0.252 834 G C 0.228 174.717 174.900 -0.684 0.000 0.994 834 G CA 0.184 44.355 45.100 -1.548 0.000 0.698 834 G HN 0.823 nan 8.290 nan 0.000 0.521 835 C N -0.345 118.742 119.300 -0.355 0.000 2.443 835 C HA 0.514 4.979 4.460 0.008 0.000 0.369 835 C C 2.506 177.487 174.990 -0.015 0.000 1.241 835 C CA -0.162 58.764 59.018 -0.153 0.000 2.413 835 C CB 1.149 28.822 27.740 -0.112 0.000 2.451 835 C HN 0.836 nan 8.230 nan 0.000 0.595 836 V N 0.090 119.971 119.914 -0.055 0.000 2.490 836 V HA -0.076 4.049 4.120 0.008 0.000 0.250 836 V C 0.851 176.932 176.094 -0.021 0.000 1.061 836 V CA 1.810 64.075 62.300 -0.058 0.000 1.064 836 V CB -1.028 30.682 31.823 -0.188 0.000 0.670 836 V HN 0.945 nan 8.190 nan 0.000 0.461 837 D N 0.014 120.404 120.400 -0.018 0.000 2.387 837 D HA 0.211 4.856 4.640 0.008 0.000 0.255 837 D C -0.427 175.877 176.300 0.007 0.000 1.081 837 D CA -0.402 53.594 54.000 -0.006 0.000 0.994 837 D CB 1.440 42.232 40.800 -0.012 0.000 1.127 837 D HN 0.176 nan 8.370 nan 0.000 0.513 838 T N 1.014 115.574 114.554 0.011 0.000 2.794 838 T HA 0.355 4.710 4.350 0.008 0.000 0.296 838 T C -0.061 174.636 174.700 -0.004 0.000 0.949 838 T CA -0.484 61.625 62.100 0.014 0.000 1.101 838 T CB 0.366 69.249 68.868 0.025 0.000 0.905 838 T HN 0.156 nan 8.240 nan 0.000 0.516 839 L N 3.482 124.693 121.223 -0.021 0.000 2.330 839 L HA 0.711 5.056 4.340 0.008 0.000 0.271 839 L C -0.297 176.559 176.870 -0.023 0.000 1.013 839 L CA -0.704 54.119 54.840 -0.028 0.000 0.816 839 L CB 1.686 43.713 42.059 -0.052 0.000 1.287 839 L HN 0.628 nan 8.230 nan 0.000 0.435 840 I N 1.228 121.793 120.570 -0.008 0.000 2.769 840 I HA 0.536 4.711 4.170 0.008 0.000 0.298 840 I C -1.199 174.925 176.117 0.011 0.000 1.128 840 I CA -0.149 61.152 61.300 0.003 0.000 1.031 840 I CB 1.862 39.880 38.000 0.031 0.000 1.235 840 I HN 0.609 nan 8.210 nan 0.000 0.423 841 E N 4.398 124.605 120.200 0.013 0.000 2.392 841 E HA 0.233 4.588 4.350 0.008 0.000 0.279 841 E C -1.926 174.717 176.600 0.072 0.000 0.964 841 E CA -0.711 55.717 56.400 0.046 0.000 0.777 841 E CB 1.960 31.685 29.700 0.042 0.000 1.249 841 E HN 0.700 nan 8.360 nan 0.000 0.449 842 H N 4.180 123.261 119.070 0.017 0.000 2.691 842 H HA 0.369 4.930 4.556 0.008 0.000 0.281 842 H C -2.071 173.292 175.328 0.059 0.000 1.121 842 H CA -1.944 54.122 56.048 0.030 0.000 1.254 842 H CB 1.490 31.292 29.762 0.067 0.000 1.390 842 H HN 0.228 nan 8.280 nan 0.000 0.491 843 P HA -0.219 nan 4.420 nan 0.000 0.216 843 P C 1.252 178.498 177.300 -0.091 0.000 1.153 843 P CA 2.108 65.166 63.100 -0.071 0.000 0.858 843 P CB 0.191 31.816 31.700 -0.126 0.000 0.789 844 A N -0.136 122.488 122.820 -0.328 0.000 1.908 844 A HA -0.176 4.149 4.320 0.008 0.000 0.218 844 A C 2.148 179.754 177.584 0.037 0.000 1.181 844 A CA 2.479 54.433 52.037 -0.138 0.000 0.627 844 A CB -1.351 17.558 19.000 -0.151 0.000 0.818 844 A HN 0.368 nan 8.150 nan 0.000 0.445 845 S N -3.026 112.793 115.700 0.199 0.000 2.578 845 S HA 0.523 4.998 4.470 0.008 0.000 0.231 845 S C 0.926 175.621 174.600 0.158 0.000 0.994 845 S CA 0.204 58.529 58.200 0.209 0.000 0.956 845 S CB 0.041 63.396 63.200 0.258 0.000 0.870 845 S HN 0.428 nan 8.310 nan 0.000 0.494 846 M N 0.975 120.658 119.600 0.139 0.000 3.105 846 M HA 0.177 4.662 4.480 0.008 0.000 0.157 846 M C 2.253 178.593 176.300 0.067 0.000 1.882 846 M CA 0.869 56.230 55.300 0.103 0.000 1.650 846 M CB -0.439 32.236 32.600 0.124 0.000 0.973 846 M HN 0.260 nan 8.290 nan 0.000 0.629 847 T N -1.491 113.121 114.554 0.096 0.000 2.759 847 T HA -0.148 4.207 4.350 0.008 0.000 0.269 847 T C 0.732 175.321 174.700 -0.185 0.000 1.042 847 T CA 1.600 63.726 62.100 0.044 0.000 1.140 847 T CB -0.588 68.392 68.868 0.186 0.000 0.864 847 T HN 0.405 nan 8.240 nan 0.000 0.455 848 H N 0.186 119.248 119.070 -0.015 0.000 2.502 848 H HA 0.757 5.318 4.556 0.008 0.000 0.268 848 H C 1.376 176.675 175.328 -0.048 0.000 1.177 848 H CA -0.010 56.008 56.048 -0.050 0.000 0.961 848 H CB 0.181 29.919 29.762 -0.041 0.000 1.737 848 H HN 0.443 nan 8.280 nan 0.000 0.569 849 A N 0.370 123.201 122.820 0.018 0.000 2.044 849 A HA 0.295 4.620 4.320 0.008 0.000 0.213 849 A C 2.149 179.719 177.584 -0.023 0.000 1.169 849 A CA 0.899 52.941 52.037 0.009 0.000 0.724 849 A CB -0.075 18.936 19.000 0.019 0.000 0.840 849 A HN 0.451 nan 8.150 nan 0.000 0.463 850 A N -0.347 122.438 122.820 -0.058 0.000 2.178 850 A HA 0.403 4.728 4.320 0.008 0.000 0.211 850 A C 0.791 178.327 177.584 -0.079 0.000 1.157 850 A CA 0.151 52.142 52.037 -0.077 0.000 0.780 850 A CB -0.444 18.494 19.000 -0.103 0.000 0.828 850 A HN 0.228 nan 8.150 nan 0.000 0.476 851 V N 2.232 122.107 119.914 -0.065 0.000 2.540 851 V HA 0.096 4.221 4.120 0.008 0.000 0.297 851 V C -2.171 173.907 176.094 -0.025 0.000 1.024 851 V CA -1.074 61.201 62.300 -0.041 0.000 1.105 851 V CB 0.239 32.070 31.823 0.014 0.000 0.938 851 V HN 0.267 nan 8.190 nan 0.000 0.482 852 P HA -0.018 nan 4.420 nan 0.000 0.262 852 P C 0.936 178.228 177.300 -0.013 0.000 1.182 852 P CA 0.106 63.192 63.100 -0.023 0.000 0.761 852 P CB 0.470 32.157 31.700 -0.021 0.000 0.795 853 E N 3.995 124.186 120.200 -0.015 0.000 2.267 853 E HA -0.270 4.085 4.350 0.008 0.000 0.197 853 E C 0.648 177.242 176.600 -0.009 0.000 0.998 853 E CA 1.297 57.689 56.400 -0.013 0.000 0.830 853 E CB -0.143 29.547 29.700 -0.017 0.000 0.751 853 E HN 0.352 nan 8.360 nan 0.000 0.491 854 N N 0.731 119.426 118.700 -0.008 0.000 2.084 854 N HA -0.133 4.612 4.740 0.008 0.000 0.190 854 N C 2.179 177.689 175.510 0.001 0.000 1.030 854 N CA 1.564 54.611 53.050 -0.005 0.000 0.849 854 N CB -0.262 38.221 38.487 -0.006 0.000 1.012 854 N HN 0.330 nan 8.380 nan 0.000 0.423 855 I N 0.798 121.370 120.570 0.004 0.000 2.500 855 I HA -0.067 4.108 4.170 0.008 0.000 0.252 855 I C 2.492 178.615 176.117 0.011 0.000 1.142 855 I CA 0.422 61.730 61.300 0.012 0.000 1.451 855 I CB -0.130 37.882 38.000 0.020 0.000 1.093 855 I HN 0.047 nan 8.210 nan 0.000 0.430 856 M N 0.527 120.131 119.600 0.007 0.000 2.279 856 M HA -0.212 4.273 4.480 0.008 0.000 0.264 856 M C 2.460 178.754 176.300 -0.010 0.000 1.062 856 M CA 1.607 56.907 55.300 -0.000 0.000 1.099 856 M CB -0.122 32.477 32.600 -0.002 0.000 1.394 856 M HN 0.131 nan 8.290 nan 0.000 0.426 857 R N 0.134 120.630 120.500 -0.006 0.000 2.075 857 R HA -0.132 4.213 4.340 0.008 0.000 0.232 857 R C 1.900 178.199 176.300 -0.003 0.000 1.126 857 R CA 1.478 57.575 56.100 -0.006 0.000 0.963 857 R CB 0.040 30.338 30.300 -0.004 0.000 0.858 857 R HN 0.334 nan 8.270 nan 0.000 0.435 858 K N -0.092 120.309 120.400 0.002 0.000 2.217 858 K HA -0.113 4.212 4.320 0.008 0.000 0.202 858 K C 2.109 178.712 176.600 0.005 0.000 1.051 858 K CA 1.107 57.398 56.287 0.006 0.000 0.952 858 K CB 0.092 32.599 32.500 0.013 0.000 0.736 858 K HN 0.291 nan 8.250 nan 0.000 0.453 859 Q N -0.274 119.525 119.800 -0.001 0.000 2.230 859 Q HA -0.025 4.320 4.340 0.008 0.000 0.202 859 Q C 0.628 176.616 176.000 -0.019 0.000 0.963 859 Q CA 0.829 56.625 55.803 -0.012 0.000 0.866 859 Q CB 0.271 28.989 28.738 -0.033 0.000 0.931 859 Q HN 0.474 nan 8.270 nan 0.000 0.452 860 G N 1.480 110.269 108.800 -0.017 0.000 2.341 860 G HA2 -0.240 3.725 3.960 0.008 0.000 0.278 860 G HA3 -0.240 3.725 3.960 0.008 0.000 0.278 860 G C -0.338 174.544 174.900 -0.030 0.000 1.111 860 G CA -0.220 44.872 45.100 -0.013 0.000 0.982 860 G HN 0.246 nan 8.290 nan 0.000 0.502 861 I N 1.745 122.286 120.570 -0.048 0.000 2.355 861 I HA 0.500 4.675 4.170 0.008 0.000 0.288 861 I C 0.744 176.826 176.117 -0.057 0.000 0.999 861 I CA -0.321 60.934 61.300 -0.076 0.000 1.163 861 I CB 1.690 39.618 38.000 -0.120 0.000 1.316 861 I HN 0.337 nan 8.210 nan 0.000 0.454 862 T N 2.235 116.757 114.554 -0.053 0.000 2.924 862 T HA 0.444 4.798 4.350 0.008 0.000 0.291 862 T C -2.257 172.429 174.700 -0.023 0.000 1.045 862 T CA -2.136 59.949 62.100 -0.025 0.000 1.015 862 T CB 1.929 70.800 68.868 0.005 0.000 1.103 862 T HN 0.169 nan 8.240 nan 0.000 0.496 863 P HA 0.044 nan 4.420 nan 0.000 0.231 863 P C 0.624 178.120 177.300 0.326 0.000 1.158 863 P CA 0.695 63.892 63.100 0.161 0.000 0.763 863 P CB 0.035 31.751 31.700 0.028 0.000 0.805 864 E N -1.294 119.007 120.200 0.169 0.000 2.474 864 E HA 0.099 4.454 4.350 0.008 0.000 0.194 864 E C 0.391 177.032 176.600 0.069 0.000 1.041 864 E CA 0.085 56.579 56.400 0.157 0.000 0.874 864 E CB -0.198 29.570 29.700 0.114 0.000 0.914 864 E HN 0.258 nan 8.360 nan 0.000 0.498 865 L N 0.981 122.198 121.223 -0.009 0.000 2.326 865 L HA 0.337 4.682 4.340 0.008 0.000 0.278 865 L C -0.565 176.169 176.870 -0.226 0.000 1.092 865 L CA -0.732 54.034 54.840 -0.124 0.000 0.810 865 L CB 1.209 43.199 42.059 -0.116 0.000 1.153 865 L HN -0.159 nan 8.230 nan 0.000 0.439 866 V N 3.943 123.582 119.914 -0.458 0.000 2.588 866 V HA 0.460 4.585 4.120 0.008 0.000 0.304 866 V C -0.211 175.501 176.094 -0.636 0.000 1.042 866 V CA -0.732 61.235 62.300 -0.555 0.000 0.877 866 V CB 2.073 33.471 31.823 -0.708 0.000 0.996 866 V HN 0.672 nan 8.190 nan 0.000 0.425 867 R N 3.887 124.208 120.500 -0.299 0.000 2.338 867 R HA 0.700 5.045 4.340 0.008 0.000 0.317 867 R C -1.318 174.899 176.300 -0.139 0.000 0.968 867 R CA -0.509 55.483 56.100 -0.179 0.000 0.849 867 R CB 1.517 31.788 30.300 -0.048 0.000 1.128 867 R HN 0.783 nan 8.270 nan 0.000 0.448 868 I N 1.984 122.437 120.570 -0.195 0.000 2.530 868 I HA 0.255 4.430 4.170 0.008 0.000 0.297 868 I C -0.925 175.036 176.117 -0.259 0.000 1.011 868 I CA -0.311 60.876 61.300 -0.188 0.000 1.107 868 I CB 2.179 40.102 38.000 -0.128 0.000 1.285 868 I HN 0.519 nan 8.210 nan 0.000 0.436 869 S N 6.578 122.194 115.700 -0.140 0.000 2.577 869 S HA 0.423 4.898 4.470 0.008 0.000 0.294 869 S C -0.759 173.835 174.600 -0.011 0.000 1.161 869 S CA -0.575 57.560 58.200 -0.108 0.000 1.143 869 S CB 0.390 63.495 63.200 -0.159 0.000 0.991 869 S HN 0.398 nan 8.310 nan 0.000 0.475 870 V N 5.549 125.515 119.914 0.087 0.000 2.479 870 V HA 0.389 4.514 4.120 0.008 0.000 0.281 870 V C 1.504 177.760 176.094 0.269 0.000 1.031 870 V CA 0.166 62.569 62.300 0.172 0.000 1.038 870 V CB 0.438 32.418 31.823 0.262 0.000 0.981 870 V HN 0.868 nan 8.190 nan 0.000 0.478 871 G N 4.033 112.940 108.800 0.178 0.000 2.494 871 G HA2 0.421 4.386 3.960 0.008 0.000 0.270 871 G HA3 0.421 4.386 3.960 0.008 0.000 0.270 871 G C 0.556 175.455 174.900 -0.002 0.000 1.423 871 G CA -0.363 44.844 45.100 0.178 0.000 1.055 871 G HN 0.932 nan 8.290 nan 0.000 0.536 872 I N -1.959 118.526 120.570 -0.142 0.000 3.884 872 I HA 0.397 4.572 4.170 0.008 0.000 0.330 872 I C -0.118 175.948 176.117 -0.086 0.000 1.451 872 I CA -0.402 60.782 61.300 -0.193 0.000 1.165 872 I CB -0.063 37.761 38.000 -0.293 0.000 1.097 872 I HN 0.104 nan 8.210 nan 0.000 0.404 873 E N 1.813 121.986 120.200 -0.045 0.000 2.416 873 E HA 0.061 4.415 4.350 0.008 0.000 0.254 873 E C 0.001 176.586 176.600 -0.026 0.000 1.241 873 E CA -0.270 56.113 56.400 -0.029 0.000 0.969 873 E CB 0.235 29.925 29.700 -0.016 0.000 0.999 873 E HN 0.308 nan 8.360 nan 0.000 0.481 874 N N -0.255 118.431 118.700 -0.024 0.000 2.454 874 N HA -0.066 4.679 4.740 0.008 0.000 0.260 874 N C 0.518 176.011 175.510 -0.028 0.000 1.218 874 N CA 0.053 53.089 53.050 -0.025 0.000 0.904 874 N CB 0.741 39.214 38.487 -0.025 0.000 1.065 874 N HN 0.321 nan 8.380 nan 0.000 0.462 875 V N 2.078 121.975 119.914 -0.028 0.000 2.380 875 V HA -0.252 3.873 4.120 0.008 0.000 0.251 875 V C 1.368 177.418 176.094 -0.074 0.000 1.063 875 V CA 1.834 64.112 62.300 -0.036 0.000 1.055 875 V CB -0.537 31.268 31.823 -0.030 0.000 0.657 875 V HN 0.680 nan 8.190 nan 0.000 0.455 876 D N -0.029 120.326 120.400 -0.074 0.000 2.219 876 D HA -0.133 4.512 4.640 0.008 0.000 0.205 876 D C 1.901 178.143 176.300 -0.096 0.000 0.970 876 D CA 1.229 55.169 54.000 -0.100 0.000 0.851 876 D CB -0.262 40.495 40.800 -0.072 0.000 0.943 876 D HN 0.459 nan 8.370 nan 0.000 0.488 877 D N 0.486 120.847 120.400 -0.065 0.000 2.144 877 D HA -0.048 4.597 4.640 0.008 0.000 0.200 877 D C 2.321 178.588 176.300 -0.055 0.000 0.978 877 D CA 0.450 54.420 54.000 -0.051 0.000 0.833 877 D CB 0.118 40.899 40.800 -0.032 0.000 0.961 877 D HN 0.288 nan 8.370 nan 0.000 0.470 878 I N 0.613 121.149 120.570 -0.057 0.000 2.233 878 I HA -0.167 4.008 4.170 0.008 0.000 0.243 878 I C 2.468 178.526 176.117 -0.098 0.000 1.093 878 I CA 0.552 61.824 61.300 -0.046 0.000 1.380 878 I CB -0.120 37.872 38.000 -0.013 0.000 1.067 878 I HN -0.100 nan 8.210 nan 0.000 0.413 879 I N 1.104 121.555 120.570 -0.198 0.000 2.208 879 I HA -0.307 3.868 4.170 0.008 0.000 0.245 879 I C 2.802 178.695 176.117 -0.374 0.000 1.097 879 I CA 1.495 62.521 61.300 -0.457 0.000 1.363 879 I CB -0.439 37.157 38.000 -0.674 0.000 1.051 879 I HN 0.202 nan 8.210 nan 0.000 0.413 880 A N 0.114 122.804 122.820 -0.217 0.000 1.933 880 A HA -0.285 4.040 4.320 0.008 0.000 0.218 880 A C 1.995 179.551 177.584 -0.047 0.000 1.175 880 A CA 2.211 54.180 52.037 -0.113 0.000 0.628 880 A CB -0.639 18.315 19.000 -0.077 0.000 0.814 880 A HN 0.439 nan 8.150 nan 0.000 0.444 881 D N -0.179 120.197 120.400 -0.040 0.000 2.117 881 D HA -0.098 4.547 4.640 0.008 0.000 0.197 881 D C 1.813 178.128 176.300 0.025 0.000 0.987 881 D CA 1.153 55.152 54.000 -0.001 0.000 0.829 881 D CB -0.185 40.615 40.800 0.001 0.000 0.961 881 D HN 0.426 nan 8.370 nan 0.000 0.460 882 L N 0.014 121.252 121.223 0.024 0.000 2.056 882 L HA -0.078 4.267 4.340 0.008 0.000 0.207 882 L C 2.589 179.532 176.870 0.122 0.000 1.078 882 L CA 0.977 55.864 54.840 0.079 0.000 0.749 882 L CB -0.408 41.726 42.059 0.125 0.000 0.901 882 L HN 0.009 nan 8.230 nan 0.000 0.433 883 K N -0.127 120.363 120.400 0.151 0.000 2.063 883 K HA -0.265 4.060 4.320 0.008 0.000 0.208 883 K C 2.287 178.969 176.600 0.138 0.000 1.048 883 K CA 1.534 57.962 56.287 0.235 0.000 0.928 883 K CB -0.097 32.518 32.500 0.191 0.000 0.713 883 K HN 0.223 nan 8.250 nan 0.000 0.442 884 Q N 0.465 120.312 119.800 0.078 0.000 2.079 884 Q HA -0.138 4.207 4.340 0.008 0.000 0.200 884 Q C 1.784 177.813 176.000 0.047 0.000 0.974 884 Q CA 1.792 57.628 55.803 0.054 0.000 0.840 884 Q CB -0.133 28.627 28.738 0.036 0.000 0.898 884 Q HN 0.395 nan 8.270 nan 0.000 0.430 885 A N 0.687 123.540 122.820 0.056 0.000 1.929 885 A HA -0.029 4.296 4.320 0.008 0.000 0.216 885 A C 2.220 179.826 177.584 0.036 0.000 1.176 885 A CA 0.784 52.855 52.037 0.057 0.000 0.628 885 A CB -0.470 18.582 19.000 0.086 0.000 0.816 885 A HN 0.398 nan 8.150 nan 0.000 0.444 886 L N -0.777 120.466 121.223 0.034 0.000 2.217 886 L HA -0.054 4.291 4.340 0.008 0.000 0.211 886 L C 1.434 178.344 176.870 0.068 0.000 1.107 886 L CA 0.898 55.742 54.840 0.007 0.000 0.783 886 L CB -0.174 41.789 42.059 -0.161 0.000 0.919 886 L HN 0.384 nan 8.230 nan 0.000 0.442 887 E N 0.089 120.340 120.200 0.085 0.000 2.349 887 E HA 0.204 4.559 4.350 0.008 0.000 0.201 887 E C -0.021 176.595 176.600 0.027 0.000 1.087 887 E CA -0.245 56.204 56.400 0.081 0.000 1.128 887 E CB 0.336 30.097 29.700 0.103 0.000 1.188 887 E HN 0.376 nan 8.360 nan 0.000 0.445 888 L N 0.000 121.220 121.223 -0.005 0.000 2.949 888 L HA 0.000 4.345 4.340 0.008 0.000 0.249 888 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 888 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502