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 1i1k_1_B DATA FIRST_RESID 504 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWXXXXXXX ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVNQ 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 504 K HA 0.000 nan 4.320 nan 0.000 0.191 504 K C 0.000 176.250 176.600 -0.583 0.000 0.988 504 K CA 0.000 55.733 56.287 -0.923 0.000 0.838 504 K CB 0.000 31.690 32.500 -1.351 0.000 1.064 505 A N -0.115 122.272 122.820 -0.721 0.000 2.493 505 A HA 0.601 4.923 4.320 0.003 0.000 0.300 505 A C -1.814 175.732 177.584 -0.064 0.000 1.152 505 A CA -0.735 51.188 52.037 -0.189 0.000 0.643 505 A CB 0.632 19.686 19.000 0.091 0.000 1.316 505 A HN 0.669 nan 8.150 nan 0.000 0.469 506 D N -0.435 119.978 120.400 0.022 0.000 2.388 506 D HA 0.554 5.196 4.640 0.003 0.000 0.254 506 D C -0.699 175.675 176.300 0.123 0.000 1.111 506 D CA 0.608 54.556 54.000 -0.086 0.000 0.993 506 D CB 0.101 40.655 40.800 -0.411 0.000 1.118 506 D HN 0.510 nan 8.370 nan 0.000 0.502 507 Y N -1.452 119.018 120.300 0.283 0.000 2.522 507 Y HA -0.272 4.281 4.550 0.004 0.000 0.034 507 Y C 0.048 176.117 175.900 0.282 0.000 1.715 507 Y CA 0.038 58.289 58.100 0.251 0.000 1.408 507 Y CB -0.611 37.969 38.460 0.200 0.000 2.053 507 Y HN 0.235 nan 8.280 nan 0.000 0.257 508 I N 2.058 122.853 120.570 0.375 0.000 2.607 508 I HA 0.133 4.305 4.170 0.003 0.000 0.290 508 I C -0.848 175.449 176.117 0.300 0.000 1.129 508 I CA -0.722 60.726 61.300 0.247 0.000 1.042 508 I CB 1.584 39.568 38.000 -0.027 0.000 1.242 508 I HN 0.633 nan 8.210 nan 0.000 0.421 509 W N 7.706 129.087 121.300 0.135 0.000 2.419 509 W HA 0.295 4.957 4.660 0.002 0.000 0.312 509 W C -1.273 175.363 176.519 0.196 0.000 1.323 509 W CA -0.052 57.382 57.345 0.147 0.000 1.293 509 W CB 0.424 29.951 29.460 0.113 0.000 1.324 509 W HN 0.295 nan 8.180 nan 0.000 0.512 510 F N 8.399 128.128 119.950 -0.369 0.000 2.610 510 F HA 0.150 4.678 4.527 0.003 0.000 0.355 510 F C 0.301 175.720 175.800 -0.635 0.000 1.140 510 F CA -1.080 56.721 58.000 -0.332 0.000 1.037 510 F CB 0.607 39.519 39.000 -0.146 0.000 1.287 510 F HN 0.424 nan 8.300 nan 0.000 0.457 511 N N 4.083 122.550 118.700 -0.388 0.000 2.721 511 N HA -0.213 4.529 4.740 0.003 0.000 0.249 511 N C 0.766 175.834 175.510 -0.737 0.000 1.072 511 N CA 1.483 54.233 53.050 -0.501 0.000 0.710 511 N CB -1.134 37.189 38.487 -0.273 0.000 0.993 511 N HN 1.169 nan 8.380 nan 0.000 0.547 512 G N -1.205 106.666 108.800 -1.549 0.000 2.194 512 G HA2 -0.272 3.690 3.960 0.003 0.000 0.236 512 G HA3 -0.272 3.690 3.960 0.003 0.000 0.236 512 G C -0.280 174.305 174.900 -0.524 0.000 0.987 512 G CA 0.448 45.105 45.100 -0.737 0.000 0.635 512 G HN 0.525 nan 8.290 nan 0.000 0.520 513 E N 0.273 120.095 120.200 -0.629 0.000 2.238 513 E HA 0.562 4.914 4.350 0.003 0.000 0.267 513 E C -0.098 176.396 176.600 -0.178 0.000 0.887 513 E CA -1.055 55.176 56.400 -0.281 0.000 0.769 513 E CB 1.221 30.800 29.700 -0.202 0.000 1.187 513 E HN 0.053 nan 8.360 nan 0.000 0.416 514 M N 2.955 122.543 119.600 -0.021 0.000 2.193 514 M HA 0.215 4.697 4.480 0.003 0.000 0.342 514 M C -0.644 175.749 176.300 0.154 0.000 1.413 514 M CA -0.264 55.088 55.300 0.086 0.000 1.191 514 M CB 0.239 32.822 32.600 -0.028 0.000 1.633 514 M HN 0.274 nan 8.290 nan 0.000 0.458 515 V N 4.796 124.844 119.914 0.223 0.000 2.630 515 V HA 0.451 4.573 4.120 0.003 0.000 0.305 515 V C 0.777 177.061 176.094 0.317 0.000 1.046 515 V CA -1.143 61.299 62.300 0.237 0.000 0.934 515 V CB 1.774 33.713 31.823 0.192 0.000 1.003 515 V HN 0.660 nan 8.190 nan 0.000 0.451 516 R N 2.100 122.756 120.500 0.260 0.000 2.640 516 R HA -0.068 4.274 4.340 0.003 0.000 0.270 516 R C 1.216 177.632 176.300 0.193 0.000 1.024 516 R CA 0.010 56.209 56.100 0.165 0.000 1.085 516 R CB 0.202 30.559 30.300 0.096 0.000 0.963 516 R HN 0.984 nan 8.270 nan 0.000 0.426 517 W N 3.611 124.919 121.300 0.013 0.000 2.302 517 W HA -0.297 4.364 4.660 0.002 0.000 0.320 517 W C 1.009 177.544 176.519 0.026 0.000 1.241 517 W CA 2.155 59.518 57.345 0.030 0.000 1.264 517 W CB 0.073 29.532 29.460 -0.003 0.000 1.154 517 W HN 0.649 nan 8.180 nan 0.000 0.483 518 E N -0.017 120.380 120.200 0.329 0.000 2.209 518 E HA -0.206 4.146 4.350 0.003 0.000 0.196 518 E C 1.440 178.105 176.600 0.109 0.000 0.993 518 E CA 1.730 58.258 56.400 0.213 0.000 0.819 518 E CB -0.618 29.169 29.700 0.145 0.000 0.745 518 E HN 0.213 nan 8.360 nan 0.000 0.477 519 D N 0.189 120.649 120.400 0.099 0.000 2.349 519 D HA 0.069 4.711 4.640 0.003 0.000 0.215 519 D C 0.091 176.456 176.300 0.108 0.000 1.016 519 D CA 0.356 54.409 54.000 0.089 0.000 0.870 519 D CB 0.151 41.006 40.800 0.091 0.000 0.917 519 D HN 0.120 nan 8.370 nan 0.000 0.524 520 A N 1.545 124.403 122.820 0.063 0.000 2.906 520 A HA 0.173 4.495 4.320 0.003 0.000 0.289 520 A C 0.322 177.921 177.584 0.025 0.000 1.675 520 A CA 0.080 52.167 52.037 0.083 0.000 1.372 520 A CB -0.363 18.542 19.000 -0.158 0.000 1.091 520 A HN -0.075 nan 8.150 nan 0.000 0.579 521 K N 0.317 120.818 120.400 0.168 0.000 2.328 521 K HA 0.724 5.046 4.320 0.003 0.000 0.246 521 K C -1.232 175.499 176.600 0.218 0.000 0.955 521 K CA -0.702 55.651 56.287 0.111 0.000 0.817 521 K CB 2.742 35.286 32.500 0.073 0.000 1.208 521 K HN 0.256 nan 8.250 nan 0.000 0.432 522 V N 1.302 121.304 119.914 0.147 0.000 2.962 522 V HA 0.224 4.346 4.120 0.003 0.000 0.313 522 V C -1.064 175.128 176.094 0.164 0.000 1.099 522 V CA -0.745 61.689 62.300 0.223 0.000 0.971 522 V CB 1.871 33.853 31.823 0.264 0.000 1.028 522 V HN 0.828 nan 8.190 nan 0.000 0.430 523 H N 2.421 121.555 119.070 0.107 0.000 2.897 523 H HA 0.129 4.687 4.556 0.003 0.000 0.347 523 H C 0.812 176.181 175.328 0.070 0.000 1.068 523 H CA 1.344 57.436 56.048 0.073 0.000 1.426 523 H CB 1.596 31.399 29.762 0.068 0.000 1.410 523 H HN 0.389 nan 8.280 nan 0.000 0.597 524 V N 4.785 124.417 119.914 -0.470 0.000 3.026 524 V HA -0.151 3.971 4.120 0.003 0.000 0.265 524 V C 1.163 177.259 176.094 0.003 0.000 1.121 524 V CA 1.437 63.590 62.300 -0.245 0.000 1.142 524 V CB -0.426 31.226 31.823 -0.286 0.000 0.730 524 V HN 0.751 nan 8.190 nan 0.000 0.503 525 M N -0.236 119.425 119.600 0.102 0.000 2.493 525 M HA 0.251 4.733 4.480 0.003 0.000 0.244 525 M C 0.815 177.233 176.300 0.197 0.000 1.182 525 M CA 0.172 55.611 55.300 0.232 0.000 0.981 525 M CB -0.476 32.299 32.600 0.292 0.000 1.551 525 M HN 0.188 nan 8.290 nan 0.000 0.476 526 S N 0.447 116.291 115.700 0.239 0.000 2.537 526 S HA -0.010 4.462 4.470 0.003 0.000 0.286 526 S C 1.249 176.000 174.600 0.252 0.000 1.299 526 S CA -0.052 58.294 58.200 0.244 0.000 1.067 526 S CB 0.650 64.002 63.200 0.253 0.000 0.864 526 S HN 0.460 nan 8.310 nan 0.000 0.494 527 H N 3.865 123.016 119.070 0.135 0.000 2.292 527 H HA -0.243 4.315 4.556 0.003 0.000 0.292 527 H C 2.098 177.528 175.328 0.170 0.000 1.100 527 H CA 2.434 58.576 56.048 0.156 0.000 1.238 527 H CB -0.241 29.582 29.762 0.102 0.000 1.355 527 H HN 0.756 nan 8.280 nan 0.000 0.484 528 A N 0.133 123.117 122.820 0.274 0.000 2.024 528 A HA -0.140 4.182 4.320 0.003 0.000 0.220 528 A C 2.491 180.082 177.584 0.012 0.000 1.164 528 A CA 1.492 53.619 52.037 0.150 0.000 0.643 528 A CB -0.735 18.360 19.000 0.159 0.000 0.806 528 A HN 0.518 nan 8.150 nan 0.000 0.451 529 L N -1.945 119.274 121.223 -0.007 0.000 2.217 529 L HA -0.118 4.224 4.340 0.003 0.000 0.211 529 L C 2.209 178.887 176.870 -0.319 0.000 1.107 529 L CA 1.179 55.926 54.840 -0.155 0.000 0.783 529 L CB -0.254 41.704 42.059 -0.168 0.000 0.919 529 L HN 0.518 nan 8.230 nan 0.000 0.442 530 H N -3.031 115.810 119.070 -0.382 0.000 2.516 530 H HA 0.058 4.616 4.556 0.003 0.000 0.284 530 H C 0.470 175.347 175.328 -0.753 0.000 0.999 530 H CA 0.780 56.422 56.048 -0.677 0.000 1.303 530 H CB 0.289 29.385 29.762 -1.110 0.000 1.452 530 H HN 0.230 nan 8.280 nan 0.000 0.530 531 Y N -1.093 119.175 120.300 -0.054 0.000 2.641 531 Y HA 0.326 4.878 4.550 0.003 0.000 0.248 531 Y C 1.479 177.377 175.900 -0.004 0.000 1.170 531 Y CA -0.104 57.954 58.100 -0.070 0.000 1.201 531 Y CB 1.008 39.345 38.460 -0.205 0.000 1.232 531 Y HN 0.238 nan 8.280 nan 0.000 0.537 532 G N 1.290 110.144 108.800 0.089 0.000 2.212 532 G HA2 -0.362 3.599 3.960 0.003 0.000 0.267 532 G HA3 -0.362 3.599 3.960 0.003 0.000 0.267 532 G C 0.407 175.380 174.900 0.122 0.000 1.002 532 G CA 0.853 46.003 45.100 0.083 0.000 0.729 532 G HN 0.412 nan 8.290 nan 0.000 0.517 533 T N -0.512 114.149 114.554 0.177 0.000 4.475 533 T HA 0.555 4.907 4.350 0.003 0.000 0.254 533 T C 0.461 175.207 174.700 0.076 0.000 1.160 533 T CA 0.453 62.668 62.100 0.190 0.000 1.091 533 T CB 0.254 69.286 68.868 0.273 0.000 1.377 533 T HN 1.540 nan 8.240 nan 0.000 1.057 534 S N 0.246 116.058 115.700 0.187 0.000 2.607 534 S HA 0.792 5.264 4.470 0.003 0.000 0.273 534 S C -1.126 173.690 174.600 0.360 0.000 1.148 534 S CA -0.858 57.484 58.200 0.237 0.000 0.833 534 S CB 2.007 65.318 63.200 0.185 0.000 1.130 534 S HN 0.304 nan 8.310 nan 0.000 0.470 535 V N 2.505 122.652 119.914 0.388 0.000 2.760 535 V HA 0.830 4.952 4.120 0.003 0.000 0.309 535 V C -1.009 175.304 176.094 0.366 0.000 1.077 535 V CA -0.626 61.886 62.300 0.354 0.000 0.910 535 V CB 1.393 33.417 31.823 0.335 0.000 1.008 535 V HN 1.022 nan 8.190 nan 0.000 0.424 536 F N 1.862 121.879 119.950 0.113 0.000 2.692 536 F HA 0.934 5.463 4.527 0.003 0.000 0.320 536 F C -0.748 175.097 175.800 0.076 0.000 1.123 536 F CA -0.739 57.310 58.000 0.081 0.000 0.961 536 F CB 1.754 40.774 39.000 0.034 0.000 1.383 536 F HN 0.316 nan 8.300 nan 0.000 0.483 537 E N -0.092 120.186 120.200 0.130 0.000 2.416 537 E HA 0.589 4.941 4.350 0.003 0.000 0.273 537 E C -1.297 175.356 176.600 0.089 0.000 0.935 537 E CA -1.016 55.393 56.400 0.015 0.000 0.784 537 E CB 2.105 31.831 29.700 0.044 0.000 1.301 537 E HN 1.026 nan 8.360 nan 0.000 0.454 538 G N 1.235 110.014 108.800 -0.036 0.000 2.644 538 G HA2 0.659 4.621 3.960 0.003 0.000 0.300 538 G HA3 0.659 4.621 3.960 0.003 0.000 0.300 538 G C -0.629 173.923 174.900 -0.579 0.000 1.395 538 G CA -0.306 44.660 45.100 -0.223 0.000 0.964 538 G HN 0.251 nan 8.290 nan 0.000 0.511 539 I N 1.136 121.196 120.570 -0.850 0.000 2.689 539 I HA 0.581 4.752 4.170 0.003 0.000 0.299 539 I C -0.152 175.534 176.117 -0.718 0.000 1.059 539 I CA -1.041 59.779 61.300 -0.801 0.000 1.055 539 I CB 2.910 40.533 38.000 -0.628 0.000 1.243 539 I HN 0.204 nan 8.210 nan 0.000 0.425 540 R N 2.301 122.528 120.500 -0.454 0.000 2.670 540 R HA 0.573 4.915 4.340 0.003 0.000 0.289 540 R C -1.544 174.576 176.300 -0.300 0.000 0.965 540 R CA -0.566 55.251 56.100 -0.471 0.000 0.899 540 R CB 2.224 32.166 30.300 -0.598 0.000 1.173 540 R HN 0.701 nan 8.270 nan 0.000 0.456 541 C N 4.579 123.660 119.300 -0.365 0.000 2.298 541 C HA 0.578 5.040 4.460 0.003 0.000 0.323 541 C C -0.979 173.862 174.990 -0.248 0.000 1.284 541 C CA -0.546 58.365 59.018 -0.178 0.000 1.577 541 C CB -0.502 27.150 27.740 -0.146 0.000 2.249 541 C HN 0.721 nan 8.230 nan 0.000 0.497 542 Y N 2.744 122.969 120.300 -0.125 0.000 2.446 542 Y HA 0.407 4.959 4.550 0.003 0.000 0.338 542 Y C 0.307 176.163 175.900 -0.074 0.000 1.055 542 Y CA -0.285 57.688 58.100 -0.212 0.000 1.101 542 Y CB 0.913 39.010 38.460 -0.604 0.000 1.221 542 Y HN 0.647 nan 8.280 nan 0.000 0.460 543 D N 1.484 121.948 120.400 0.107 0.000 2.316 543 D HA 0.308 4.950 4.640 0.003 0.000 0.245 543 D C -0.359 176.038 176.300 0.162 0.000 1.171 543 D CA 0.031 54.096 54.000 0.108 0.000 0.856 543 D CB 0.638 41.484 40.800 0.076 0.000 1.090 543 D HN 0.548 nan 8.370 nan 0.000 0.476 544 S N 2.119 117.933 115.700 0.190 0.000 2.801 544 S HA 0.293 4.765 4.470 0.003 0.000 0.312 544 S C 1.126 175.849 174.600 0.206 0.000 1.112 544 S CA -0.489 57.877 58.200 0.277 0.000 0.943 544 S CB 0.539 63.959 63.200 0.366 0.000 1.269 544 S HN 0.662 nan 8.310 nan 0.000 0.558 545 H N -0.726 118.417 119.070 0.122 0.000 2.559 545 H HA 0.376 4.934 4.556 0.004 0.000 0.273 545 H C 0.874 176.244 175.328 0.070 0.000 1.000 545 H CA 0.517 56.614 56.048 0.081 0.000 1.195 545 H CB -0.184 29.616 29.762 0.063 0.000 1.368 545 H HN 0.447 nan 8.280 nan 0.000 0.592 546 K N 0.810 120.991 120.400 -0.366 0.000 2.478 546 K HA 0.280 4.602 4.320 0.003 0.000 0.205 546 K C 0.306 176.861 176.600 -0.075 0.000 1.033 546 K CA 0.158 56.286 56.287 -0.265 0.000 1.091 546 K CB 1.463 33.755 32.500 -0.347 0.000 0.844 546 K HN 0.513 nan 8.250 nan 0.000 0.507 547 G N 3.014 111.808 108.800 -0.010 0.000 2.660 547 G HA2 -0.192 3.770 3.960 0.003 0.000 0.215 547 G HA3 -0.192 3.770 3.960 0.003 0.000 0.215 547 G C -2.877 172.061 174.900 0.062 0.000 1.345 547 G CA -1.120 43.999 45.100 0.032 0.000 0.877 547 G HN -0.004 nan 8.290 nan 0.000 0.549 548 P HA 0.393 nan 4.420 nan 0.000 0.263 548 P C -0.461 176.892 177.300 0.088 0.000 1.195 548 P CA 0.381 63.523 63.100 0.070 0.000 0.762 548 P CB 1.503 33.230 31.700 0.046 0.000 0.799 549 V N 5.157 125.152 119.914 0.136 0.000 2.733 549 V HA 0.186 4.308 4.120 0.003 0.000 0.306 549 V C -0.536 175.682 176.094 0.206 0.000 1.084 549 V CA -0.914 61.492 62.300 0.176 0.000 0.905 549 V CB 2.663 34.630 31.823 0.239 0.000 1.010 549 V HN 0.198 nan 8.190 nan 0.000 0.424 550 V N 7.159 127.153 119.914 0.134 0.000 2.408 550 V HA 0.289 4.411 4.120 0.003 0.000 0.267 550 V C 0.022 176.253 176.094 0.227 0.000 1.047 550 V CA -0.302 62.033 62.300 0.058 0.000 0.937 550 V CB 0.908 32.578 31.823 -0.256 0.000 0.999 550 V HN 0.721 nan 8.190 nan 0.000 0.472 551 F N 6.298 126.362 119.950 0.190 0.000 2.506 551 F HA 0.339 4.868 4.527 0.003 0.000 0.371 551 F C 1.333 177.256 175.800 0.205 0.000 1.078 551 F CA -0.578 57.574 58.000 0.254 0.000 1.195 551 F CB -0.113 39.112 39.000 0.374 0.000 1.099 551 F HN 0.602 nan 8.300 nan 0.000 0.548 552 R N 4.342 124.536 120.500 -0.509 0.000 3.225 552 R HA -0.331 4.011 4.340 0.003 0.000 0.245 552 R C 1.234 177.570 176.300 0.060 0.000 0.928 552 R CA 1.099 56.969 56.100 -0.382 0.000 0.632 552 R CB -2.197 27.620 30.300 -0.804 0.000 1.038 552 R HN 0.933 nan 8.270 nan 0.000 0.461 553 H N 0.765 119.840 119.070 0.009 0.000 2.265 553 H HA -0.184 4.374 4.556 0.003 0.000 0.295 553 H C 2.396 177.741 175.328 0.028 0.000 1.084 553 H CA 1.943 58.014 56.048 0.038 0.000 1.261 553 H CB 0.173 29.946 29.762 0.019 0.000 1.360 553 H HN 0.415 nan 8.280 nan 0.000 0.487 554 R N 0.544 121.084 120.500 0.066 0.000 2.105 554 R HA -0.168 4.174 4.340 0.003 0.000 0.239 554 R C 2.045 178.331 176.300 -0.024 0.000 1.135 554 R CA 1.957 58.031 56.100 -0.042 0.000 0.967 554 R CB 0.012 30.281 30.300 -0.052 0.000 0.861 554 R HN 0.390 nan 8.270 nan 0.000 0.442 555 E N -0.708 119.466 120.200 -0.043 0.000 2.085 555 E HA -0.190 4.162 4.350 0.003 0.000 0.194 555 E C 1.816 178.326 176.600 -0.151 0.000 0.994 555 E CA 1.877 58.196 56.400 -0.135 0.000 0.801 555 E CB -0.160 29.384 29.700 -0.259 0.000 0.743 555 E HN 0.550 nan 8.360 nan 0.000 0.453 556 H N -1.112 117.934 119.070 -0.040 0.000 2.357 556 H HA -0.016 4.542 4.556 0.003 0.000 0.301 556 H C 1.678 177.010 175.328 0.006 0.000 1.082 556 H CA 1.354 57.389 56.048 -0.022 0.000 1.342 556 H CB 0.108 29.862 29.762 -0.014 0.000 1.389 556 H HN 0.078 nan 8.280 nan 0.000 0.511 557 M N 0.127 119.811 119.600 0.139 0.000 2.229 557 M HA -0.125 4.357 4.480 0.003 0.000 0.264 557 M C 2.159 178.509 176.300 0.083 0.000 1.063 557 M CA 1.189 56.548 55.300 0.099 0.000 1.114 557 M CB -0.585 32.028 32.600 0.023 0.000 1.387 557 M HN 0.283 nan 8.290 nan 0.000 0.420 558 Q N 0.605 120.411 119.800 0.010 0.000 2.119 558 Q HA -0.100 4.242 4.340 0.003 0.000 0.201 558 Q C 2.073 178.089 176.000 0.027 0.000 0.972 558 Q CA 1.683 57.478 55.803 -0.013 0.000 0.847 558 Q CB -0.286 28.419 28.738 -0.054 0.000 0.903 558 Q HN 0.435 nan 8.270 nan 0.000 0.433 559 R N -0.619 119.879 120.500 -0.003 0.000 2.115 559 R HA 0.006 4.347 4.340 0.003 0.000 0.226 559 R C 2.174 178.491 176.300 0.028 0.000 1.100 559 R CA 0.763 56.851 56.100 -0.020 0.000 0.980 559 R CB -0.245 30.007 30.300 -0.080 0.000 0.875 559 R HN 0.389 nan 8.270 nan 0.000 0.445 560 L N 0.120 121.389 121.223 0.077 0.000 2.046 560 L HA -0.214 4.128 4.340 0.003 0.000 0.208 560 L C 1.750 178.677 176.870 0.096 0.000 1.077 560 L CA 1.840 56.735 54.840 0.093 0.000 0.747 560 L CB -0.319 41.818 42.059 0.130 0.000 0.896 560 L HN 0.348 nan 8.230 nan 0.000 0.432 561 H N -0.277 118.810 119.070 0.028 0.000 2.389 561 H HA -0.146 4.412 4.556 0.003 0.000 0.299 561 H C 1.883 177.219 175.328 0.013 0.000 1.081 561 H CA 1.683 57.748 56.048 0.029 0.000 1.345 561 H CB 0.080 29.848 29.762 0.010 0.000 1.393 561 H HN 0.338 nan 8.280 nan 0.000 0.520 562 D N -0.648 119.814 120.400 0.105 0.000 2.144 562 D HA -0.096 4.546 4.640 0.003 0.000 0.200 562 D C 2.162 178.461 176.300 -0.002 0.000 0.978 562 D CA 1.100 55.116 54.000 0.027 0.000 0.833 562 D CB -0.198 40.595 40.800 -0.012 0.000 0.961 562 D HN 0.240 nan 8.370 nan 0.000 0.470 563 S N 0.493 116.203 115.700 0.017 0.000 2.383 563 S HA -0.089 4.383 4.470 0.003 0.000 0.227 563 S C 2.095 176.728 174.600 0.055 0.000 1.026 563 S CA 1.018 59.242 58.200 0.039 0.000 0.981 563 S CB -0.107 63.130 63.200 0.062 0.000 0.818 563 S HN 0.357 nan 8.310 nan 0.000 0.472 564 A N 1.642 124.494 122.820 0.055 0.000 1.968 564 A HA -0.052 4.270 4.320 0.003 0.000 0.217 564 A C 1.998 179.553 177.584 -0.048 0.000 1.169 564 A CA 1.602 53.670 52.037 0.052 0.000 0.638 564 A CB -0.439 18.623 19.000 0.104 0.000 0.812 564 A HN 0.473 nan 8.150 nan 0.000 0.446 565 K N -0.037 120.345 120.400 -0.031 0.000 2.097 565 K HA -0.077 4.245 4.320 0.003 0.000 0.206 565 K C 1.697 178.232 176.600 -0.109 0.000 1.049 565 K CA 1.561 57.822 56.287 -0.043 0.000 0.933 565 K CB -0.325 32.167 32.500 -0.013 0.000 0.717 565 K HN 0.487 nan 8.250 nan 0.000 0.442 566 I N -0.016 120.458 120.570 -0.159 0.000 2.286 566 I HA -0.256 3.916 4.170 0.003 0.000 0.248 566 I C 1.407 177.259 176.117 -0.442 0.000 1.115 566 I CA 1.282 62.411 61.300 -0.286 0.000 1.392 566 I CB -0.130 37.668 38.000 -0.336 0.000 1.065 566 I HN 0.194 nan 8.210 nan 0.000 0.418 567 Y N 0.256 120.335 120.300 -0.368 0.000 2.466 567 Y HA 0.172 4.724 4.550 0.003 0.000 0.272 567 Y C 0.795 176.430 175.900 -0.442 0.000 1.169 567 Y CA -0.112 57.656 58.100 -0.553 0.000 1.285 567 Y CB 0.206 37.962 38.460 -1.174 0.000 1.078 567 Y HN 0.009 nan 8.280 nan 0.000 0.523 568 R N -1.195 119.211 120.500 -0.156 0.000 3.776 568 R HA -0.176 4.166 4.340 0.003 0.000 0.312 568 R C -1.255 175.159 176.300 0.189 0.000 1.181 568 R CA 0.056 56.164 56.100 0.013 0.000 0.836 568 R CB -2.517 27.815 30.300 0.054 0.000 1.324 568 R HN 0.053 nan 8.270 nan 0.000 0.501 569 F N 1.630 121.655 119.950 0.124 0.000 2.467 569 F HA 0.258 4.786 4.527 0.003 0.000 0.362 569 F C -1.378 174.399 175.800 -0.039 0.000 1.090 569 F CA -2.965 55.092 58.000 0.095 0.000 1.202 569 F CB 0.045 39.117 39.000 0.121 0.000 1.113 569 F HN -0.175 nan 8.300 nan 0.000 0.541 570 P HA 0.160 nan 4.420 nan 0.000 0.271 570 P C -0.875 176.385 177.300 -0.067 0.000 1.233 570 P CA 0.010 63.045 63.100 -0.108 0.000 0.764 570 P CB 0.696 32.202 31.700 -0.324 0.000 0.825 571 V N 3.189 123.073 119.914 -0.050 0.000 2.376 571 V HA 0.104 4.226 4.120 0.003 0.000 0.287 571 V C 1.286 177.379 176.094 -0.002 0.000 1.015 571 V CA -0.148 62.116 62.300 -0.060 0.000 0.834 571 V CB 1.134 32.826 31.823 -0.219 0.000 1.001 571 V HN 0.580 nan 8.190 nan 0.000 0.428 572 S N 3.055 118.764 115.700 0.015 0.000 2.461 572 S HA 0.003 4.475 4.470 0.003 0.000 0.228 572 S C 0.668 175.323 174.600 0.091 0.000 1.005 572 S CA 0.052 58.277 58.200 0.041 0.000 0.942 572 S CB -0.125 63.088 63.200 0.022 0.000 0.776 572 S HN 0.748 nan 8.310 nan 0.000 0.514 573 Q N 2.677 122.555 119.800 0.131 0.000 2.261 573 Q HA 0.558 4.900 4.340 0.003 0.000 0.252 573 Q C 0.223 176.352 176.000 0.215 0.000 0.915 573 Q CA -0.263 55.640 55.803 0.166 0.000 0.915 573 Q CB 1.368 30.226 28.738 0.200 0.000 1.204 573 Q HN 0.461 nan 8.270 nan 0.000 0.421 574 S N 1.823 117.596 115.700 0.122 0.000 2.645 574 S HA 0.263 4.735 4.470 0.003 0.000 0.266 574 S C 1.059 175.636 174.600 -0.038 0.000 1.258 574 S CA -0.678 57.543 58.200 0.035 0.000 0.990 574 S CB 0.508 63.699 63.200 -0.015 0.000 0.967 574 S HN 0.537 nan 8.310 nan 0.000 0.556 575 I N 1.232 121.665 120.570 -0.229 0.000 2.208 575 I HA -0.164 4.007 4.170 0.003 0.000 0.245 575 I C 1.973 178.001 176.117 -0.149 0.000 1.097 575 I CA 1.436 62.602 61.300 -0.224 0.000 1.363 575 I CB -1.631 36.207 38.000 -0.270 0.000 1.051 575 I HN 0.703 nan 8.210 nan 0.000 0.413 576 D N 0.795 121.119 120.400 -0.126 0.000 2.117 576 D HA -0.173 4.468 4.640 0.003 0.000 0.198 576 D C 1.983 178.223 176.300 -0.100 0.000 0.982 576 D CA 1.100 55.032 54.000 -0.114 0.000 0.828 576 D CB -0.033 40.719 40.800 -0.080 0.000 0.967 576 D HN 0.500 nan 8.370 nan 0.000 0.464 577 E N 0.716 120.878 120.200 -0.064 0.000 2.051 577 E HA -0.118 4.234 4.350 0.003 0.000 0.192 577 E C 2.476 178.995 176.600 -0.135 0.000 0.991 577 E CA 0.481 56.852 56.400 -0.049 0.000 0.799 577 E CB -0.084 29.629 29.700 0.021 0.000 0.748 577 E HN 0.251 nan 8.360 nan 0.000 0.449 578 L N 0.277 121.420 121.223 -0.133 0.000 2.083 578 L HA -0.182 4.160 4.340 0.003 0.000 0.209 578 L C 2.586 179.328 176.870 -0.214 0.000 1.083 578 L CA 0.948 55.662 54.840 -0.211 0.000 0.752 578 L CB -0.269 41.749 42.059 -0.068 0.000 0.899 578 L HN 0.216 nan 8.230 nan 0.000 0.433 579 M N -1.162 118.310 119.600 -0.214 0.000 2.175 579 M HA -0.165 4.317 4.480 0.003 0.000 0.264 579 M C 2.233 178.452 176.300 -0.136 0.000 1.063 579 M CA 1.347 56.457 55.300 -0.318 0.000 1.119 579 M CB -0.269 32.026 32.600 -0.507 0.000 1.377 579 M HN 0.157 nan 8.290 nan 0.000 0.415 580 E N 0.479 120.598 120.200 -0.134 0.000 2.072 580 E HA -0.106 4.246 4.350 0.003 0.000 0.191 580 E C 2.052 178.580 176.600 -0.120 0.000 0.985 580 E CA 1.421 57.771 56.400 -0.083 0.000 0.801 580 E CB -0.146 29.516 29.700 -0.062 0.000 0.750 580 E HN 0.447 nan 8.360 nan 0.000 0.452 581 A N 0.668 123.324 122.820 -0.274 0.000 1.908 581 A HA -0.220 4.102 4.320 0.003 0.000 0.218 581 A C 2.612 179.979 177.584 -0.361 0.000 1.181 581 A CA 1.642 53.355 52.037 -0.540 0.000 0.627 581 A CB -1.156 17.041 19.000 -1.337 0.000 0.818 581 A HN 0.458 nan 8.150 nan 0.000 0.445 582 C N -0.251 118.920 119.300 -0.215 0.000 2.432 582 C HA -0.092 4.369 4.460 0.003 0.000 0.277 582 C C 2.894 177.870 174.990 -0.023 0.000 1.249 582 C CA 1.383 60.358 59.018 -0.072 0.000 1.725 582 C CB -1.316 26.487 27.740 0.105 0.000 2.028 582 C HN 0.655 nan 8.230 nan 0.000 0.477 583 R N 0.418 120.939 120.500 0.036 0.000 2.081 583 R HA -0.114 4.227 4.340 0.003 0.000 0.235 583 R C 1.928 178.240 176.300 0.020 0.000 1.131 583 R CA 1.900 58.023 56.100 0.037 0.000 0.960 583 R CB -0.534 29.803 30.300 0.063 0.000 0.856 583 R HN 0.557 nan 8.270 nan 0.000 0.436 584 D N 0.246 120.650 120.400 0.006 0.000 2.123 584 D HA -0.121 4.521 4.640 0.003 0.000 0.196 584 D C 1.932 178.268 176.300 0.060 0.000 0.992 584 D CA 1.065 55.083 54.000 0.030 0.000 0.833 584 D CB -0.044 40.778 40.800 0.038 0.000 0.954 584 D HN -0.001 nan 8.370 nan 0.000 0.455 585 V N 1.094 121.046 119.914 0.062 0.000 2.343 585 V HA -0.210 3.912 4.120 0.003 0.000 0.247 585 V C 2.505 178.667 176.094 0.113 0.000 1.051 585 V CA 1.060 63.434 62.300 0.123 0.000 1.036 585 V CB -0.275 31.620 31.823 0.121 0.000 0.654 585 V HN 0.214 nan 8.190 nan 0.000 0.451 586 I N -0.752 119.854 120.570 0.060 0.000 2.252 586 I HA -0.192 3.979 4.170 0.003 0.000 0.245 586 I C 2.792 178.949 176.117 0.067 0.000 1.102 586 I CA 1.450 62.780 61.300 0.050 0.000 1.385 586 I CB -0.420 37.583 38.000 0.005 0.000 1.064 586 I HN 0.182 nan 8.210 nan 0.000 0.414 587 R N 1.153 121.689 120.500 0.060 0.000 2.062 587 R HA -0.124 4.218 4.340 0.003 0.000 0.231 587 R C 2.270 178.619 176.300 0.081 0.000 1.136 587 R CA 1.325 57.462 56.100 0.060 0.000 0.948 587 R CB -0.150 30.177 30.300 0.046 0.000 0.845 587 R HN 0.291 nan 8.270 nan 0.000 0.430 588 K N 0.070 120.522 120.400 0.087 0.000 2.280 588 K HA -0.113 4.209 4.320 0.003 0.000 0.202 588 K C 1.035 177.771 176.600 0.227 0.000 1.047 588 K CA 1.228 57.577 56.287 0.103 0.000 0.942 588 K CB -0.126 32.377 32.500 0.004 0.000 0.739 588 K HN 0.320 nan 8.250 nan 0.000 0.457 589 N N 0.493 119.320 118.700 0.213 0.000 2.230 589 N HA 0.053 4.795 4.740 0.003 0.000 0.202 589 N C -0.868 174.727 175.510 0.142 0.000 1.119 589 N CA -0.215 52.968 53.050 0.222 0.000 0.851 589 N CB 0.286 38.910 38.487 0.229 0.000 0.990 589 N HN 0.127 nan 8.380 nan 0.000 0.497 590 N N 0.751 119.521 118.700 0.116 0.000 2.725 590 N HA -0.173 4.569 4.740 0.003 0.000 0.251 590 N C -1.322 174.229 175.510 0.069 0.000 1.031 590 N CA 0.199 53.298 53.050 0.082 0.000 0.720 590 N CB -0.971 37.562 38.487 0.077 0.000 0.930 590 N HN 0.281 nan 8.380 nan 0.000 0.543 591 L N -0.365 120.899 121.223 0.069 0.000 2.334 591 L HA 0.450 4.792 4.340 0.003 0.000 0.275 591 L C 1.728 178.622 176.870 0.039 0.000 1.036 591 L CA -0.263 54.610 54.840 0.055 0.000 0.807 591 L CB 1.521 43.615 42.059 0.058 0.000 1.231 591 L HN 0.294 nan 8.230 nan 0.000 0.438 592 T N -3.679 110.895 114.554 0.034 0.000 3.019 592 T HA 0.065 4.417 4.350 0.003 0.000 0.247 592 T C 0.631 175.339 174.700 0.014 0.000 0.992 592 T CA -0.015 62.103 62.100 0.030 0.000 1.036 592 T CB 0.453 69.343 68.868 0.038 0.000 1.063 592 T HN 0.372 nan 8.240 nan 0.000 0.476 593 S N 0.679 116.387 115.700 0.013 0.000 2.707 593 S HA 0.804 5.276 4.470 0.003 0.000 0.312 593 S C -0.689 173.919 174.600 0.012 0.000 1.116 593 S CA -0.072 58.120 58.200 -0.013 0.000 1.078 593 S CB 0.691 63.907 63.200 0.028 0.000 0.997 593 S HN 0.966 nan 8.310 nan 0.000 0.477 594 A N 3.694 126.471 122.820 -0.071 0.000 2.581 594 A HA 0.680 5.002 4.320 0.003 0.000 0.290 594 A C -2.228 175.236 177.584 -0.201 0.000 1.119 594 A CA -0.705 51.307 52.037 -0.041 0.000 0.670 594 A CB 0.774 19.749 19.000 -0.041 0.000 1.280 594 A HN 0.997 nan 8.150 nan 0.000 0.425 595 Y N 0.583 120.637 120.300 -0.410 0.000 2.328 595 Y HA 0.667 5.219 4.550 0.004 0.000 0.337 595 Y C -0.991 174.519 175.900 -0.650 0.000 0.966 595 Y CA -0.662 57.082 58.100 -0.594 0.000 1.136 595 Y CB 0.927 39.047 38.460 -0.566 0.000 1.170 595 Y HN 0.516 nan 8.280 nan 0.000 0.470 596 I N 6.108 126.199 120.570 -0.798 0.000 2.392 596 I HA 0.430 4.602 4.170 0.003 0.000 0.295 596 I C -0.555 175.273 176.117 -0.481 0.000 0.985 596 I CA -0.590 60.411 61.300 -0.497 0.000 1.221 596 I CB 1.596 39.374 38.000 -0.369 0.000 1.366 596 I HN 0.495 nan 8.210 nan 0.000 0.467 597 R N 7.021 127.451 120.500 -0.117 0.000 2.415 597 R HA 0.561 4.903 4.340 0.003 0.000 0.292 597 R C -2.952 173.408 176.300 0.100 0.000 1.295 597 R CA -2.015 54.121 56.100 0.061 0.000 1.137 597 R CB 0.869 31.344 30.300 0.292 0.000 1.135 597 R HN 0.228 nan 8.270 nan 0.000 0.560 598 P HA 0.248 nan 4.420 nan 0.000 0.285 598 P C -1.184 176.237 177.300 0.201 0.000 1.259 598 P CA -0.434 62.742 63.100 0.127 0.000 0.794 598 P CB 1.102 32.856 31.700 0.091 0.000 0.940 599 L N 4.404 125.763 121.223 0.227 0.000 2.476 599 L HA 0.512 4.854 4.340 0.003 0.000 0.269 599 L C -1.210 175.876 176.870 0.360 0.000 0.965 599 L CA -0.642 54.367 54.840 0.282 0.000 0.845 599 L CB 1.220 43.395 42.059 0.193 0.000 1.259 599 L HN 0.303 nan 8.230 nan 0.000 0.403 600 I N 5.550 126.317 120.570 0.328 0.000 2.362 600 I HA 0.426 4.597 4.170 0.003 0.000 0.289 600 I C -0.762 175.527 176.117 0.286 0.000 0.994 600 I CA -0.550 60.892 61.300 0.237 0.000 1.158 600 I CB 1.234 39.337 38.000 0.171 0.000 1.315 600 I HN 0.404 nan 8.210 nan 0.000 0.451 601 F N 4.226 124.174 119.950 -0.003 0.000 2.613 601 F HA 0.696 5.225 4.527 0.003 0.000 0.310 601 F C -1.000 174.735 175.800 -0.109 0.000 1.085 601 F CA -1.307 56.646 58.000 -0.078 0.000 0.945 601 F CB 0.878 39.861 39.000 -0.028 0.000 1.298 601 F HN -0.079 nan 8.300 nan 0.000 0.455 602 V N 2.928 122.812 119.914 -0.052 0.000 2.427 602 V HA 0.497 4.619 4.120 0.003 0.000 0.268 602 V C 0.769 176.937 176.094 0.123 0.000 1.046 602 V CA 0.393 62.632 62.300 -0.103 0.000 0.970 602 V CB 0.132 31.781 31.823 -0.290 0.000 1.001 602 V HN 1.100 nan 8.190 nan 0.000 0.476 603 G N 3.001 111.828 108.800 0.045 0.000 2.783 603 G HA2 0.101 4.063 3.960 0.003 0.000 0.182 603 G HA3 0.101 4.063 3.960 0.003 0.000 0.182 603 G C -0.024 174.969 174.900 0.155 0.000 1.516 603 G CA -0.321 44.882 45.100 0.172 0.000 1.079 603 G HN 0.624 nan 8.290 nan 0.000 0.573 604 D N 0.720 121.202 120.400 0.137 0.000 2.540 604 D HA 0.218 4.860 4.640 0.003 0.000 0.237 604 D C 0.904 177.230 176.300 0.043 0.000 1.181 604 D CA -0.104 53.958 54.000 0.103 0.000 1.119 604 D CB -0.354 40.491 40.800 0.075 0.000 1.119 604 D HN 0.272 nan 8.370 nan 0.000 0.498 605 V N 0.457 120.395 119.914 0.040 0.000 3.417 605 V HA 0.891 5.012 4.120 0.003 0.000 0.297 605 V C 1.259 177.367 176.094 0.022 0.000 1.271 605 V CA -0.479 61.815 62.300 -0.010 0.000 1.012 605 V CB 0.277 32.026 31.823 -0.123 0.000 1.241 605 V HN 0.276 nan 8.190 nan 0.000 0.477 606 G N -0.847 107.956 108.800 0.005 0.000 2.590 606 G HA2 0.309 4.270 3.960 0.003 0.000 0.276 606 G HA3 0.309 4.270 3.960 0.003 0.000 0.276 606 G C 0.288 175.247 174.900 0.099 0.000 1.337 606 G CA -0.358 44.761 45.100 0.032 0.000 1.030 606 G HN 0.621 nan 8.290 nan 0.000 0.534 607 M N 0.564 120.208 119.600 0.073 0.000 2.371 607 M HA 0.184 4.666 4.480 0.003 0.000 0.246 607 M C 1.384 177.761 176.300 0.129 0.000 1.103 607 M CA -0.393 54.969 55.300 0.103 0.000 1.010 607 M CB -0.069 32.543 32.600 0.020 0.000 1.457 607 M HN 0.483 nan 8.290 nan 0.000 0.486 608 G N 0.088 108.928 108.800 0.067 0.000 2.483 608 G HA2 0.350 4.312 3.960 0.003 0.000 0.248 608 G HA3 0.350 4.312 3.960 0.003 0.000 0.248 608 G C 1.014 175.878 174.900 -0.061 0.000 1.248 608 G CA -0.567 44.528 45.100 -0.009 0.000 0.838 608 G HN 0.085 nan 8.290 nan 0.000 0.566 609 V N 2.088 121.852 119.914 -0.251 0.000 2.332 609 V HA -0.147 3.975 4.120 0.003 0.000 0.248 609 V C 1.288 177.343 176.094 -0.065 0.000 1.055 609 V CA 1.152 63.219 62.300 -0.389 0.000 1.038 609 V CB -0.519 31.097 31.823 -0.344 0.000 0.651 609 V HN 0.608 nan 8.190 nan 0.000 0.450 610 N N 1.440 120.103 118.700 -0.061 0.000 2.406 610 N HA 0.249 4.990 4.740 0.003 0.000 0.251 610 N C -2.527 172.904 175.510 -0.131 0.000 1.069 610 N CA -0.949 52.068 53.050 -0.055 0.000 0.947 610 N CB 1.146 39.620 38.487 -0.021 0.000 1.111 610 N HN 0.301 nan 8.380 nan 0.000 0.497 611 P HA 0.097 nan 4.420 nan 0.000 0.267 611 P C -2.256 174.892 177.300 -0.254 0.000 1.200 611 P CA -0.695 62.072 63.100 -0.555 0.000 0.772 611 P CB -0.027 30.850 31.700 -1.372 0.000 0.855 612 P HA 0.093 nan 4.420 nan 0.000 0.271 612 P C -0.573 176.811 177.300 0.141 0.000 1.216 612 P CA -0.152 62.950 63.100 0.003 0.000 0.776 612 P CB 0.507 32.206 31.700 -0.001 0.000 0.881 613 A N 2.403 125.296 122.820 0.121 0.000 2.561 613 A HA 0.387 4.709 4.320 0.003 0.000 0.234 613 A C 1.509 179.163 177.584 0.118 0.000 1.055 613 A CA 0.806 52.925 52.037 0.136 0.000 0.756 613 A CB -1.262 17.782 19.000 0.073 0.000 0.986 613 A HN 0.962 nan 8.150 nan 0.000 0.505 614 G N 0.358 109.206 108.800 0.080 0.000 2.175 614 G HA2 -0.246 3.715 3.960 0.003 0.000 0.244 614 G HA3 -0.246 3.715 3.960 0.003 0.000 0.244 614 G C 0.157 175.069 174.900 0.020 0.000 0.982 614 G CA 0.669 45.782 45.100 0.021 0.000 0.641 614 G HN 2.119 nan 8.290 nan 0.000 0.527 615 Y N 1.695 121.979 120.300 -0.028 0.000 2.330 615 Y HA 0.647 5.199 4.550 0.003 0.000 0.341 615 Y C 0.512 176.385 175.900 -0.046 0.000 1.278 615 Y CA -0.466 57.606 58.100 -0.046 0.000 1.453 615 Y CB 0.840 39.259 38.460 -0.068 0.000 1.342 615 Y HN 0.676 nan 8.280 nan 0.000 0.590 616 S N 0.428 116.091 115.700 -0.062 0.000 2.568 616 S HA 0.652 5.124 4.470 0.003 0.000 0.293 616 S C -0.585 173.989 174.600 -0.044 0.000 1.089 616 S CA -0.482 57.622 58.200 -0.160 0.000 0.945 616 S CB 1.309 64.451 63.200 -0.096 0.000 1.077 616 S HN 1.054 nan 8.310 nan 0.000 0.485 617 T N -0.447 114.046 114.554 -0.103 0.000 2.918 617 T HA 0.502 4.854 4.350 0.003 0.000 0.283 617 T C -0.763 173.810 174.700 -0.212 0.000 1.001 617 T CA -0.762 61.261 62.100 -0.128 0.000 1.041 617 T CB 0.561 69.354 68.868 -0.125 0.000 1.028 617 T HN 0.612 nan 8.240 nan 0.000 0.511 618 D N 0.822 120.943 120.400 -0.464 0.000 2.210 618 D HA 0.495 5.137 4.640 0.003 0.000 0.249 618 D C -0.606 175.414 176.300 -0.468 0.000 1.062 618 D CA -0.242 53.441 54.000 -0.528 0.000 0.891 618 D CB 2.049 42.305 40.800 -0.907 0.000 1.186 618 D HN 0.347 nan 8.370 nan 0.000 0.432 619 V N 3.382 123.261 119.914 -0.057 0.000 2.588 619 V HA 0.426 4.547 4.120 0.003 0.000 0.304 619 V C -0.132 176.155 176.094 0.322 0.000 1.042 619 V CA -0.768 61.641 62.300 0.182 0.000 0.877 619 V CB 2.309 34.328 31.823 0.327 0.000 0.996 619 V HN 0.415 nan 8.190 nan 0.000 0.425 620 I N 5.125 125.898 120.570 0.339 0.000 2.647 620 I HA 0.570 4.742 4.170 0.003 0.000 0.295 620 I C -0.759 175.539 176.117 0.301 0.000 1.078 620 I CA -0.573 60.878 61.300 0.252 0.000 1.048 620 I CB 2.363 40.373 38.000 0.017 0.000 1.239 620 I HN 0.525 nan 8.210 nan 0.000 0.421 621 I N 4.942 125.715 120.570 0.339 0.000 2.503 621 I HA 0.462 4.634 4.170 0.003 0.000 0.282 621 I C -0.208 176.025 176.117 0.193 0.000 1.059 621 I CA -0.411 61.022 61.300 0.222 0.000 1.081 621 I CB 1.878 39.960 38.000 0.136 0.000 1.210 621 I HN 0.572 nan 8.210 nan 0.000 0.450 622 A N 4.942 127.850 122.820 0.147 0.000 2.337 622 A HA 0.972 5.294 4.320 0.003 0.000 0.329 622 A C -0.596 177.135 177.584 0.244 0.000 1.146 622 A CA -0.460 51.698 52.037 0.201 0.000 0.800 622 A CB 1.556 20.636 19.000 0.133 0.000 1.220 622 A HN 0.755 nan 8.150 nan 0.000 0.472 623 A N 1.194 124.206 122.820 0.320 0.000 2.435 623 A HA 0.938 5.260 4.320 0.003 0.000 0.304 623 A C -0.908 176.892 177.584 0.359 0.000 1.064 623 A CA -0.537 51.590 52.037 0.150 0.000 0.727 623 A CB 0.830 19.867 19.000 0.062 0.000 1.284 623 A HN 1.783 nan 8.150 nan 0.000 0.415 624 F N -0.301 119.798 119.950 0.249 0.000 2.641 624 F HA 0.761 5.290 4.527 0.003 0.000 0.308 624 F C -2.946 172.965 175.800 0.184 0.000 1.105 624 F CA -2.750 55.364 58.000 0.189 0.000 0.964 624 F CB 1.139 40.245 39.000 0.177 0.000 1.294 624 F HN 0.335 nan 8.300 nan 0.000 0.442 625 P HA -0.069 nan 4.420 nan 0.000 0.265 625 P C -0.879 176.602 177.300 0.301 0.000 1.187 625 P CA 0.263 63.490 63.100 0.212 0.000 0.766 625 P CB 1.148 32.920 31.700 0.120 0.000 0.820 635 L N -5.256 116.021 121.223 0.090 0.000 1.612 635 L HA 0.541 4.883 4.340 0.003 0.000 0.080 635 L C 0.864 177.778 176.870 0.075 0.000 1.593 635 L CA 0.176 55.066 54.840 0.084 0.000 1.042 635 L CB -0.261 41.834 42.059 0.060 0.000 2.020 635 L HN -0.076 nan 8.230 nan 0.000 0.430 636 E N 0.258 120.493 120.200 0.059 0.000 2.571 636 E HA 0.099 4.451 4.350 0.003 0.000 0.222 636 E C 1.544 178.174 176.600 0.049 0.000 0.904 636 E CA 0.485 56.915 56.400 0.051 0.000 1.157 636 E CB 0.589 30.314 29.700 0.042 0.000 1.158 636 E HN 0.621 nan 8.360 nan 0.000 0.540 637 Q N 0.487 120.318 119.800 0.052 0.000 2.349 637 Q HA 0.321 4.663 4.340 0.003 0.000 0.209 637 Q C 0.873 176.911 176.000 0.064 0.000 0.920 637 Q CA 0.574 56.408 55.803 0.051 0.000 0.901 637 Q CB 0.562 29.326 28.738 0.044 0.000 1.021 637 Q HN 0.082 nan 8.270 nan 0.000 0.519 638 G N 2.210 111.055 108.800 0.073 0.000 2.707 638 G HA2 -0.136 3.826 3.960 0.003 0.000 0.686 638 G HA3 -0.136 3.826 3.960 0.003 0.000 0.686 638 G C -0.505 174.450 174.900 0.091 0.000 1.315 638 G CA -0.288 44.866 45.100 0.090 0.000 0.832 638 G HN 0.489 nan 8.290 nan 0.000 0.573 639 I N -2.692 117.942 120.570 0.108 0.000 2.910 639 I HA 0.797 4.969 4.170 0.003 0.000 0.310 639 I C -0.825 175.370 176.117 0.131 0.000 1.043 639 I CA -1.298 60.069 61.300 0.111 0.000 1.053 639 I CB 2.242 40.312 38.000 0.118 0.000 1.242 639 I HN 0.360 nan 8.210 nan 0.000 0.452 640 D N 3.022 123.512 120.400 0.150 0.000 2.233 640 D HA 0.616 5.257 4.640 0.003 0.000 0.240 640 D C -0.514 175.967 176.300 0.301 0.000 1.074 640 D CA -0.002 54.128 54.000 0.216 0.000 0.838 640 D CB 2.056 42.970 40.800 0.190 0.000 1.124 640 D HN 0.805 nan 8.370 nan 0.000 0.475 641 A N 2.098 125.072 122.820 0.258 0.000 2.384 641 A HA 0.841 5.163 4.320 0.003 0.000 0.312 641 A C -0.418 177.111 177.584 -0.093 0.000 1.113 641 A CA -0.792 51.320 52.037 0.126 0.000 0.779 641 A CB 1.450 20.493 19.000 0.072 0.000 1.307 641 A HN 0.635 nan 8.150 nan 0.000 0.436 642 M N 0.132 119.522 119.600 -0.351 0.000 2.572 642 M HA 0.733 5.215 4.480 0.003 0.000 0.299 642 M C -1.518 174.643 176.300 -0.233 0.000 1.205 642 M CA -0.758 54.224 55.300 -0.529 0.000 0.876 642 M CB 1.850 33.710 32.600 -1.233 0.000 1.728 642 M HN 0.213 nan 8.290 nan 0.000 0.458 643 V N 2.349 122.179 119.914 -0.138 0.000 2.455 643 V HA 0.234 4.356 4.120 0.003 0.000 0.273 643 V C 0.534 176.592 176.094 -0.061 0.000 1.045 643 V CA -0.120 62.137 62.300 -0.072 0.000 0.976 643 V CB 0.914 32.716 31.823 -0.036 0.000 0.993 643 V HN 0.981 nan 8.190 nan 0.000 0.475 644 S N 3.633 119.313 115.700 -0.033 0.000 2.584 644 S HA 0.079 4.551 4.470 0.003 0.000 0.270 644 S C 1.473 176.073 174.600 -0.001 0.000 1.346 644 S CA 0.070 58.276 58.200 0.009 0.000 1.018 644 S CB 0.969 64.216 63.200 0.077 0.000 0.899 644 S HN 1.049 nan 8.310 nan 0.000 0.542 645 S N 1.972 117.653 115.700 -0.032 0.000 2.558 645 S HA 0.136 4.608 4.470 0.003 0.000 0.217 645 S C -0.134 174.314 174.600 -0.253 0.000 0.975 645 S CA -0.486 57.612 58.200 -0.170 0.000 0.912 645 S CB -0.246 62.794 63.200 -0.266 0.000 0.776 645 S HN 0.659 nan 8.310 nan 0.000 0.526 646 W N 2.425 123.705 121.300 -0.034 0.000 2.469 646 W HA 0.548 5.210 4.660 0.003 0.000 0.320 646 W C -0.097 176.402 176.519 -0.033 0.000 1.086 646 W CA -0.995 56.331 57.345 -0.031 0.000 1.211 646 W CB 0.590 30.030 29.460 -0.033 0.000 1.298 646 W HN 0.074 nan 8.180 nan 0.000 0.525 647 N N 1.780 120.611 118.700 0.217 0.000 2.492 647 N HA 0.466 5.207 4.740 0.003 0.000 0.289 647 N C -0.257 175.319 175.510 0.109 0.000 1.133 647 N CA -0.971 52.148 53.050 0.114 0.000 0.961 647 N CB 1.055 39.580 38.487 0.064 0.000 1.186 647 N HN 0.220 nan 8.380 nan 0.000 0.493 648 R N 0.783 121.320 120.500 0.061 0.000 2.560 648 R HA 0.415 4.757 4.340 0.003 0.000 0.270 648 R C -0.067 176.259 176.300 0.044 0.000 1.074 648 R CA -0.672 55.452 56.100 0.039 0.000 1.140 648 R CB 0.641 30.952 30.300 0.018 0.000 1.073 648 R HN 0.624 nan 8.270 nan 0.000 0.527 649 A N 1.692 124.535 122.820 0.037 0.000 2.603 649 A HA 0.151 4.473 4.320 0.003 0.000 0.235 649 A C 0.286 177.895 177.584 0.042 0.000 1.035 649 A CA 0.447 52.510 52.037 0.043 0.000 0.755 649 A CB -0.099 18.926 19.000 0.043 0.000 0.954 649 A HN 0.785 nan 8.150 nan 0.000 0.511 650 A N 4.548 127.394 122.820 0.043 0.000 2.425 650 A HA 0.501 4.823 4.320 0.003 0.000 0.242 650 A C -0.731 176.874 177.584 0.035 0.000 1.077 650 A CA -0.735 51.325 52.037 0.038 0.000 0.781 650 A CB -0.427 18.594 19.000 0.035 0.000 1.020 650 A HN 0.674 nan 8.150 nan 0.000 0.494 651 P HA -0.195 nan 4.420 nan 0.000 0.219 651 P C 0.688 177.999 177.300 0.018 0.000 1.161 651 P CA 2.094 65.211 63.100 0.028 0.000 0.909 651 P CB 0.111 31.829 31.700 0.029 0.000 0.793 652 N N -2.198 116.512 118.700 0.017 0.000 2.635 652 N HA 0.053 4.795 4.740 0.003 0.000 0.307 652 N C 0.541 176.059 175.510 0.014 0.000 1.433 652 N CA 0.068 53.123 53.050 0.008 0.000 0.973 652 N CB -0.242 38.248 38.487 0.006 0.000 1.304 652 N HN 0.110 nan 8.380 nan 0.000 0.507 653 T N -2.846 111.722 114.554 0.024 0.000 3.571 653 T HA 0.392 4.744 4.350 0.003 0.000 0.217 653 T C 0.502 175.232 174.700 0.051 0.000 0.925 653 T CA 0.018 62.141 62.100 0.037 0.000 1.376 653 T CB 0.137 69.032 68.868 0.045 0.000 1.375 653 T HN -0.020 nan 8.240 nan 0.000 0.404 654 I N 3.448 124.057 120.570 0.066 0.000 2.382 654 I HA 0.410 4.581 4.170 0.003 0.000 0.285 654 I C -2.754 173.411 176.117 0.079 0.000 1.007 654 I CA -2.669 58.697 61.300 0.109 0.000 1.142 654 I CB 1.820 39.902 38.000 0.136 0.000 1.289 654 I HN 0.173 nan 8.210 nan 0.000 0.453 655 P HA -0.057 nan 4.420 nan 0.000 0.256 655 P C 1.007 178.329 177.300 0.036 0.000 1.173 655 P CA 0.358 63.452 63.100 -0.010 0.000 0.768 655 P CB 0.377 32.004 31.700 -0.122 0.000 0.758 656 T N 0.075 114.640 114.554 0.018 0.000 3.088 656 T HA 0.051 4.403 4.350 0.003 0.000 0.259 656 T C 1.529 176.220 174.700 -0.014 0.000 1.122 656 T CA 0.650 62.762 62.100 0.020 0.000 1.095 656 T CB -0.235 68.646 68.868 0.021 0.000 0.930 656 T HN 0.273 nan 8.240 nan 0.000 0.508 657 A N 1.108 123.897 122.820 -0.052 0.000 2.123 657 A HA 0.697 5.019 4.320 0.003 0.000 0.214 657 A C 1.492 179.023 177.584 -0.088 0.000 1.152 657 A CA 0.345 52.309 52.037 -0.120 0.000 0.728 657 A CB -0.550 18.353 19.000 -0.161 0.000 0.814 657 A HN 0.738 nan 8.150 nan 0.000 0.464 658 A N 0.085 122.893 122.820 -0.020 0.000 2.301 658 A HA 0.528 4.850 4.320 0.003 0.000 0.298 658 A C 0.223 177.842 177.584 0.059 0.000 1.185 658 A CA -0.494 51.563 52.037 0.033 0.000 0.830 658 A CB 0.196 19.271 19.000 0.125 0.000 1.112 658 A HN 0.246 nan 8.150 nan 0.000 0.508 659 K N 2.392 122.785 120.400 -0.013 0.000 2.222 659 K HA 0.459 4.780 4.320 0.003 0.000 0.243 659 K C -0.034 176.517 176.600 -0.082 0.000 1.160 659 K CA -0.034 56.183 56.287 -0.116 0.000 1.090 659 K CB -0.085 32.218 32.500 -0.327 0.000 1.694 659 K HN 0.784 nan 8.250 nan 0.000 0.361 660 A N 1.369 124.284 122.820 0.158 0.000 2.306 660 A HA 0.517 4.839 4.320 0.003 0.000 0.330 660 A C 1.184 179.018 177.584 0.416 0.000 1.146 660 A CA -0.398 51.793 52.037 0.258 0.000 0.827 660 A CB 1.156 20.247 19.000 0.152 0.000 1.178 660 A HN 0.693 nan 8.150 nan 0.000 0.490 661 G N 1.012 110.041 108.800 0.381 0.000 2.446 661 G HA2 -0.044 3.918 3.960 0.003 0.000 0.217 661 G HA3 -0.044 3.918 3.960 0.003 0.000 0.217 661 G C 1.410 176.450 174.900 0.233 0.000 1.168 661 G CA 1.389 46.653 45.100 0.272 0.000 0.771 661 G HN 1.291 nan 8.290 nan 0.000 0.551 662 G N 0.890 109.790 108.800 0.167 0.000 2.485 662 G HA2 -0.259 3.703 3.960 0.003 0.000 0.221 662 G HA3 -0.259 3.703 3.960 0.003 0.000 0.221 662 G C 1.687 176.681 174.900 0.158 0.000 1.115 662 G CA 1.168 46.346 45.100 0.130 0.000 0.751 662 G HN 0.420 nan 8.290 nan 0.000 0.567 663 N N -0.064 118.774 118.700 0.229 0.000 2.223 663 N HA -0.085 4.657 4.740 0.003 0.000 0.185 663 N C 1.426 177.012 175.510 0.127 0.000 1.016 663 N CA 0.588 53.752 53.050 0.191 0.000 0.863 663 N CB -0.420 38.213 38.487 0.243 0.000 0.983 663 N HN 0.410 nan 8.380 nan 0.000 0.429 664 Y N 0.904 121.261 120.300 0.095 0.000 2.680 664 Y HA 0.095 4.647 4.550 0.003 0.000 0.303 664 Y C 1.870 177.764 175.900 -0.008 0.000 1.166 664 Y CA 0.143 58.279 58.100 0.060 0.000 1.344 664 Y CB -0.381 38.126 38.460 0.079 0.000 1.002 664 Y HN 0.074 nan 8.280 nan 0.000 0.537 665 L N -1.707 119.535 121.223 0.032 0.000 2.141 665 L HA -0.220 4.122 4.340 0.003 0.000 0.209 665 L C 2.628 179.407 176.870 -0.151 0.000 1.094 665 L CA 1.467 56.273 54.840 -0.057 0.000 0.763 665 L CB -0.497 41.527 42.059 -0.058 0.000 0.908 665 L HN 0.172 nan 8.230 nan 0.000 0.437 666 S N -0.650 114.962 115.700 -0.147 0.000 2.355 666 S HA -0.165 4.307 4.470 0.003 0.000 0.222 666 S C 2.181 176.654 174.600 -0.211 0.000 1.031 666 S CA 1.732 59.821 58.200 -0.186 0.000 0.993 666 S CB -0.057 63.068 63.200 -0.125 0.000 0.859 666 S HN 0.397 nan 8.310 nan 0.000 0.453 667 S N 1.820 117.362 115.700 -0.263 0.000 2.419 667 S HA 0.013 4.485 4.470 0.003 0.000 0.233 667 S C 1.735 176.255 174.600 -0.133 0.000 1.016 667 S CA 0.928 58.973 58.200 -0.257 0.000 0.974 667 S CB -0.451 62.426 63.200 -0.538 0.000 0.786 667 S HN 0.492 nan 8.310 nan 0.000 0.492 668 L N 1.414 122.568 121.223 -0.115 0.000 2.027 668 L HA 0.006 4.348 4.340 0.003 0.000 0.206 668 L C 1.957 178.735 176.870 -0.153 0.000 1.074 668 L CA 1.608 56.396 54.840 -0.087 0.000 0.745 668 L CB -0.811 41.204 42.059 -0.073 0.000 0.898 668 L HN 0.346 nan 8.230 nan 0.000 0.433 669 L N -0.978 120.077 121.223 -0.279 0.000 2.017 669 L HA -0.218 4.124 4.340 0.003 0.000 0.208 669 L C 2.577 179.297 176.870 -0.251 0.000 1.073 669 L CA 0.945 55.510 54.840 -0.459 0.000 0.745 669 L CB -0.575 40.874 42.059 -1.016 0.000 0.894 669 L HN 0.075 nan 8.230 nan 0.000 0.432 670 V N -0.006 119.816 119.914 -0.152 0.000 2.307 670 V HA -0.198 3.924 4.120 0.003 0.000 0.245 670 V C 2.577 178.665 176.094 -0.010 0.000 1.045 670 V CA 2.068 64.361 62.300 -0.011 0.000 1.024 670 V CB -1.223 30.593 31.823 -0.012 0.000 0.651 670 V HN 0.567 nan 8.190 nan 0.000 0.449 671 G N 0.108 108.891 108.800 -0.028 0.000 2.402 671 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 671 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 671 G C 1.867 176.769 174.900 0.002 0.000 1.162 671 G CA 1.279 46.379 45.100 0.000 0.000 0.777 671 G HN 0.632 nan 8.290 nan 0.000 0.539 672 S N 0.333 116.022 115.700 -0.019 0.000 2.402 672 S HA -0.073 4.398 4.470 0.003 0.000 0.229 672 S C 2.022 176.610 174.600 -0.020 0.000 1.021 672 S CA 1.586 59.778 58.200 -0.014 0.000 0.974 672 S CB -0.229 62.954 63.200 -0.029 0.000 0.800 672 S HN 0.565 nan 8.310 nan 0.000 0.484 673 E N 1.741 121.922 120.200 -0.032 0.000 2.072 673 E HA -0.089 4.262 4.350 0.003 0.000 0.191 673 E C 2.161 178.647 176.600 -0.190 0.000 0.985 673 E CA 0.959 57.290 56.400 -0.115 0.000 0.801 673 E CB -0.479 29.212 29.700 -0.016 0.000 0.750 673 E HN 0.660 nan 8.360 nan 0.000 0.452 674 A N 1.234 124.023 122.820 -0.052 0.000 1.902 674 A HA -0.174 4.148 4.320 0.003 0.000 0.217 674 A C 2.157 179.837 177.584 0.161 0.000 1.181 674 A CA 1.544 53.606 52.037 0.043 0.000 0.623 674 A CB -0.436 18.590 19.000 0.044 0.000 0.818 674 A HN 0.185 nan 8.150 nan 0.000 0.443 675 R N -1.173 119.384 120.500 0.095 0.000 2.115 675 R HA -0.004 4.338 4.340 0.003 0.000 0.230 675 R C 2.398 178.763 176.300 0.108 0.000 1.111 675 R CA 1.171 57.333 56.100 0.103 0.000 0.976 675 R CB -0.237 30.102 30.300 0.064 0.000 0.870 675 R HN 0.490 nan 8.270 nan 0.000 0.445 676 R N -0.021 120.530 120.500 0.085 0.000 2.148 676 R HA -0.102 4.240 4.340 0.003 0.000 0.227 676 R C 0.783 177.276 176.300 0.322 0.000 1.103 676 R CA 1.146 57.326 56.100 0.133 0.000 0.983 676 R CB 0.095 30.434 30.300 0.065 0.000 0.874 676 R HN 0.301 nan 8.270 nan 0.000 0.451 677 H N -1.753 117.409 119.070 0.154 0.000 2.529 677 H HA 0.271 4.828 4.556 0.003 0.000 0.277 677 H C 0.979 176.354 175.328 0.078 0.000 1.004 677 H CA 0.340 56.495 56.048 0.180 0.000 1.167 677 H CB 1.046 31.006 29.762 0.330 0.000 1.445 677 H HN 0.449 nan 8.280 nan 0.000 0.554 678 G N -0.324 108.570 108.800 0.156 0.000 2.175 678 G HA2 -0.276 3.686 3.960 0.003 0.000 0.244 678 G HA3 -0.276 3.686 3.960 0.003 0.000 0.244 678 G C -0.251 174.585 174.900 -0.108 0.000 0.982 678 G CA -0.184 44.897 45.100 -0.032 0.000 0.641 678 G HN 0.339 nan 8.290 nan 0.000 0.527 679 Y N -0.285 120.067 120.300 0.087 0.000 2.432 679 Y HA 0.570 5.122 4.550 0.003 0.000 0.322 679 Y C 1.691 177.627 175.900 0.060 0.000 1.246 679 Y CA -0.284 57.861 58.100 0.074 0.000 1.268 679 Y CB 0.901 39.411 38.460 0.082 0.000 1.276 679 Y HN 0.027 nan 8.280 nan 0.000 0.499 680 Q N 0.135 120.072 119.800 0.229 0.000 2.354 680 Q HA 0.062 4.404 4.340 0.003 0.000 0.203 680 Q C -0.314 175.766 176.000 0.134 0.000 0.933 680 Q CA 0.700 56.591 55.803 0.147 0.000 0.901 680 Q CB 0.534 29.344 28.738 0.120 0.000 1.007 680 Q HN 0.502 nan 8.270 nan 0.000 0.495 681 E N -1.614 118.672 120.200 0.143 0.000 2.390 681 E HA 0.560 4.911 4.350 0.003 0.000 0.280 681 E C -1.365 175.267 176.600 0.054 0.000 0.992 681 E CA -0.474 55.983 56.400 0.095 0.000 0.790 681 E CB 1.457 31.212 29.700 0.092 0.000 1.248 681 E HN 0.063 nan 8.360 nan 0.000 0.447 682 G N 2.138 110.952 108.800 0.024 0.000 2.388 682 G HA2 0.659 4.621 3.960 0.003 0.000 0.330 682 G HA3 0.659 4.621 3.960 0.003 0.000 0.330 682 G C -0.684 174.209 174.900 -0.011 0.000 1.142 682 G CA -0.589 44.501 45.100 -0.017 0.000 0.908 682 G HN 0.434 nan 8.290 nan 0.000 0.473 683 I N 1.657 122.209 120.570 -0.029 0.000 2.362 683 I HA 0.469 4.641 4.170 0.003 0.000 0.289 683 I C 0.560 176.665 176.117 -0.020 0.000 0.994 683 I CA -0.666 60.619 61.300 -0.026 0.000 1.158 683 I CB 1.863 39.838 38.000 -0.042 0.000 1.315 683 I HN 0.527 nan 8.210 nan 0.000 0.451 684 A N 7.642 130.456 122.820 -0.009 0.000 2.303 684 A HA 0.820 5.142 4.320 0.003 0.000 0.317 684 A C -0.496 177.088 177.584 -0.001 0.000 1.149 684 A CA -0.491 51.550 52.037 0.007 0.000 0.822 684 A CB 0.786 19.799 19.000 0.021 0.000 1.131 684 A HN 0.693 nan 8.150 nan 0.000 0.493 685 L N 1.414 122.639 121.223 0.003 0.000 2.352 685 L HA 0.384 4.725 4.340 0.003 0.000 0.269 685 L C 0.227 177.105 176.870 0.013 0.000 1.034 685 L CA -1.103 53.736 54.840 -0.001 0.000 0.806 685 L CB 1.333 43.376 42.059 -0.026 0.000 1.244 685 L HN 0.924 nan 8.230 nan 0.000 0.447 686 D N 0.395 120.810 120.400 0.024 0.000 2.440 686 D HA 0.047 4.689 4.640 0.003 0.000 0.269 686 D C 1.055 177.357 176.300 0.004 0.000 1.249 686 D CA -0.396 53.623 54.000 0.032 0.000 1.055 686 D CB 0.531 41.370 40.800 0.065 0.000 1.104 686 D HN 0.298 nan 8.370 nan 0.000 0.561 687 V N -2.229 117.691 119.914 0.011 0.000 2.913 687 V HA -0.095 4.027 4.120 0.003 0.000 0.260 687 V C 1.168 177.231 176.094 -0.053 0.000 1.098 687 V CA 1.130 63.424 62.300 -0.009 0.000 1.121 687 V CB -0.877 30.952 31.823 0.009 0.000 0.714 687 V HN 0.394 nan 8.190 nan 0.000 0.487 688 N N 1.182 119.837 118.700 -0.075 0.000 2.422 688 N HA 0.172 4.914 4.740 0.003 0.000 0.181 688 N C 1.618 176.865 175.510 -0.439 0.000 1.080 688 N CA 1.157 54.084 53.050 -0.204 0.000 0.893 688 N CB 0.878 39.298 38.487 -0.112 0.000 0.973 688 N HN 0.792 nan 8.380 nan 0.000 0.456 689 G N 0.167 108.780 108.800 -0.312 0.000 2.159 689 G HA2 -0.237 3.725 3.960 0.003 0.000 0.227 689 G HA3 -0.237 3.725 3.960 0.003 0.000 0.227 689 G C -0.347 174.369 174.900 -0.306 0.000 0.986 689 G CA -0.310 44.606 45.100 -0.307 0.000 0.651 689 G HN 0.350 nan 8.290 nan 0.000 0.523 690 Y N -0.076 120.202 120.300 -0.037 0.000 2.403 690 Y HA 0.650 5.202 4.550 0.003 0.000 0.323 690 Y C 1.507 177.373 175.900 -0.058 0.000 1.226 690 Y CA -1.334 56.735 58.100 -0.051 0.000 1.235 690 Y CB 0.906 39.338 38.460 -0.046 0.000 1.248 690 Y HN 0.064 nan 8.280 nan 0.000 0.489 691 I N 1.248 121.880 120.570 0.103 0.000 2.618 691 I HA -0.091 4.081 4.170 0.003 0.000 0.284 691 I C 0.873 176.994 176.117 0.007 0.000 1.146 691 I CA 0.583 61.888 61.300 0.009 0.000 1.425 691 I CB 1.053 39.024 38.000 -0.049 0.000 1.383 691 I HN 0.723 nan 8.210 nan 0.000 0.562 692 S N 4.843 120.540 115.700 -0.005 0.000 2.583 692 S HA 0.174 4.645 4.470 0.003 0.000 0.203 692 S C 0.155 174.735 174.600 -0.034 0.000 0.952 692 S CA 0.442 58.639 58.200 -0.006 0.000 0.887 692 S CB 0.316 63.522 63.200 0.010 0.000 0.857 692 S HN 0.859 nan 8.310 nan 0.000 0.611 693 E N -1.518 118.663 120.200 -0.031 0.000 2.368 693 E HA 0.472 4.824 4.350 0.003 0.000 0.267 693 E C -0.095 176.492 176.600 -0.021 0.000 1.216 693 E CA -0.785 55.593 56.400 -0.038 0.000 0.891 693 E CB -0.048 29.636 29.700 -0.027 0.000 1.524 693 E HN 0.365 nan 8.360 nan 0.000 0.445 694 G N -0.518 108.278 108.800 -0.007 0.000 2.588 694 G HA2 0.390 4.352 3.960 0.003 0.000 0.278 694 G HA3 0.390 4.352 3.960 0.003 0.000 0.278 694 G C 0.893 175.794 174.900 0.001 0.000 1.307 694 G CA -0.140 44.965 45.100 0.008 0.000 1.016 694 G HN 0.698 nan 8.290 nan 0.000 0.503 695 A N -0.995 121.828 122.820 0.005 0.000 1.892 695 A HA 0.176 4.498 4.320 0.003 0.000 0.218 695 A C 1.950 179.507 177.584 -0.046 0.000 1.188 695 A CA 2.329 54.352 52.037 -0.024 0.000 0.631 695 A CB -0.464 18.533 19.000 -0.004 0.000 0.822 695 A HN 1.631 nan 8.150 nan 0.000 0.447 696 G N -0.717 108.105 108.800 0.037 0.000 4.658 696 G HA2 0.455 4.416 3.960 0.003 0.000 0.279 696 G HA3 0.455 4.416 3.960 0.003 0.000 0.279 696 G C -0.440 174.546 174.900 0.144 0.000 0.997 696 G CA 0.348 45.509 45.100 0.101 0.000 0.765 696 G HN 0.513 nan 8.290 nan 0.000 0.442 697 E N 0.312 120.571 120.200 0.099 0.000 2.372 697 E HA 0.261 4.613 4.350 0.003 0.000 0.279 697 E C -1.358 175.283 176.600 0.070 0.000 0.946 697 E CA -0.950 55.515 56.400 0.109 0.000 0.769 697 E CB 0.868 30.647 29.700 0.132 0.000 1.230 697 E HN -0.078 nan 8.360 nan 0.000 0.442 698 N N 1.228 119.972 118.700 0.073 0.000 2.444 698 N HA 0.253 4.995 4.740 0.003 0.000 0.255 698 N C -0.379 175.112 175.510 -0.031 0.000 1.255 698 N CA -0.191 52.858 53.050 -0.001 0.000 0.933 698 N CB 1.148 39.627 38.487 -0.013 0.000 1.143 698 N HN 0.484 nan 8.380 nan 0.000 0.453 699 L N 1.293 122.408 121.223 -0.180 0.000 2.346 699 L HA 0.571 4.913 4.340 0.003 0.000 0.276 699 L C -1.439 175.159 176.870 -0.452 0.000 1.006 699 L CA -0.573 54.147 54.840 -0.200 0.000 0.817 699 L CB 0.798 42.776 42.059 -0.136 0.000 1.272 699 L HN 0.328 nan 8.230 nan 0.000 0.421 700 F N 2.098 121.777 119.950 -0.451 0.000 2.563 700 F HA 0.560 5.089 4.527 0.003 0.000 0.316 700 F C -0.227 175.332 175.800 -0.402 0.000 1.076 700 F CA -0.500 57.163 58.000 -0.561 0.000 0.921 700 F CB 2.182 40.426 39.000 -1.260 0.000 1.209 700 F HN 0.404 nan 8.300 nan 0.000 0.462 701 E N 1.165 121.388 120.200 0.039 0.000 2.317 701 E HA 0.659 5.011 4.350 0.003 0.000 0.270 701 E C -1.632 175.127 176.600 0.264 0.000 0.885 701 E CA -0.981 55.480 56.400 0.102 0.000 0.760 701 E CB 3.183 32.904 29.700 0.036 0.000 1.227 701 E HN 0.235 nan 8.360 nan 0.000 0.434 702 V N 3.244 123.304 119.914 0.244 0.000 2.444 702 V HA 0.261 4.383 4.120 0.003 0.000 0.294 702 V C 0.324 176.559 176.094 0.235 0.000 1.022 702 V CA -0.670 61.799 62.300 0.281 0.000 0.850 702 V CB 1.444 33.411 31.823 0.240 0.000 0.992 702 V HN 0.574 nan 8.190 nan 0.000 0.426 703 K N 1.750 122.340 120.400 0.317 0.000 3.946 703 K HA 0.334 4.656 4.320 0.003 0.000 0.173 703 K C 0.165 176.871 176.600 0.177 0.000 1.146 703 K CA 0.128 56.543 56.287 0.214 0.000 1.694 703 K CB 0.253 32.895 32.500 0.235 0.000 2.333 703 K HN 0.565 nan 8.250 nan 0.000 0.498 704 D N 0.974 121.486 120.400 0.187 0.000 2.741 704 D HA 0.230 4.872 4.640 0.003 0.000 0.233 704 D C 0.267 176.631 176.300 0.107 0.000 1.160 704 D CA 0.262 54.335 54.000 0.122 0.000 1.003 704 D CB -0.121 40.740 40.800 0.101 0.000 1.064 704 D HN 0.709 nan 8.370 nan 0.000 0.503 705 G N 0.342 109.205 108.800 0.105 0.000 2.162 705 G HA2 -0.281 3.681 3.960 0.003 0.000 0.260 705 G HA3 -0.281 3.681 3.960 0.003 0.000 0.260 705 G C 0.405 175.342 174.900 0.062 0.000 0.976 705 G CA 0.114 45.260 45.100 0.077 0.000 0.655 705 G HN 0.408 nan 8.290 nan 0.000 0.533 706 V N 0.736 120.699 119.914 0.082 0.000 2.483 706 V HA 0.713 4.835 4.120 0.003 0.000 0.295 706 V C 0.294 176.364 176.094 -0.041 0.000 1.035 706 V CA -0.989 61.284 62.300 -0.045 0.000 0.896 706 V CB 1.829 33.552 31.823 -0.166 0.000 0.986 706 V HN 0.318 nan 8.190 nan 0.000 0.447 707 L N 4.926 126.073 121.223 -0.127 0.000 2.276 707 L HA 0.609 4.951 4.340 0.003 0.000 0.286 707 L C -0.945 175.824 176.870 -0.168 0.000 1.061 707 L CA 0.468 55.319 54.840 0.017 0.000 0.807 707 L CB 0.519 42.638 42.059 0.100 0.000 1.177 707 L HN 0.459 nan 8.230 nan 0.000 0.429 708 F N 2.694 122.696 119.950 0.087 0.000 2.546 708 F HA 0.720 5.249 4.527 0.003 0.000 0.320 708 F C 0.345 176.084 175.800 -0.102 0.000 1.076 708 F CA -0.527 57.468 58.000 -0.008 0.000 0.928 708 F CB 2.380 41.356 39.000 -0.039 0.000 1.189 708 F HN 0.357 nan 8.300 nan 0.000 0.465 709 T N 3.169 117.702 114.554 -0.036 0.000 3.097 709 T HA 0.429 4.781 4.350 0.003 0.000 0.332 709 T C -3.053 171.499 174.700 -0.246 0.000 1.269 709 T CA -1.748 60.147 62.100 -0.342 0.000 1.076 709 T CB 1.766 70.136 68.868 -0.830 0.000 1.209 709 T HN 0.118 nan 8.240 nan 0.000 0.474 710 P HA 0.277 nan 4.420 nan 0.000 0.269 710 P C -2.431 174.738 177.300 -0.218 0.000 1.209 710 P CA -0.971 62.019 63.100 -0.184 0.000 0.776 710 P CB 0.123 31.738 31.700 -0.141 0.000 0.876 711 P HA 0.111 nan 4.420 nan 0.000 0.277 711 P C 0.360 177.551 177.300 -0.182 0.000 1.271 711 P CA -0.187 62.716 63.100 -0.329 0.000 0.795 711 P CB 0.508 32.052 31.700 -0.259 0.000 1.101 712 F N -0.394 119.520 119.950 -0.059 0.000 2.269 712 F HA -0.116 4.413 4.527 0.003 0.000 0.301 712 F C 2.387 178.165 175.800 -0.036 0.000 1.082 712 F CA 1.790 59.761 58.000 -0.048 0.000 1.360 712 F CB -2.397 36.579 39.000 -0.040 0.000 1.041 712 F HN 0.280 nan 8.300 nan 0.000 0.512 713 T N -4.116 110.502 114.554 0.105 0.000 3.155 713 T HA -0.053 4.299 4.350 0.003 0.000 0.264 713 T C 1.422 176.146 174.700 0.041 0.000 1.160 713 T CA 0.930 63.065 62.100 0.058 0.000 1.075 713 T CB -0.506 68.374 68.868 0.018 0.000 0.921 713 T HN 0.096 nan 8.240 nan 0.000 0.533 714 S N 1.168 116.887 115.700 0.031 0.000 2.618 714 S HA 0.356 4.827 4.470 0.003 0.000 0.242 714 S C 0.670 175.298 174.600 0.047 0.000 0.972 714 S CA -0.171 58.050 58.200 0.035 0.000 1.004 714 S CB -0.398 62.801 63.200 -0.001 0.000 0.778 714 S HN 0.567 nan 8.310 nan 0.000 0.459 715 S N 0.561 116.296 115.700 0.058 0.000 3.561 715 S HA -0.192 4.280 4.470 0.003 0.000 0.318 715 S C 0.257 174.885 174.600 0.047 0.000 1.181 715 S CA 0.506 58.737 58.200 0.051 0.000 0.916 715 S CB -1.663 61.561 63.200 0.041 0.000 0.966 715 S HN 0.828 nan 8.310 nan 0.000 0.550 716 A N 0.648 123.512 122.820 0.074 0.000 2.274 716 A HA 0.719 5.041 4.320 0.003 0.000 0.309 716 A C 0.117 177.759 177.584 0.097 0.000 1.226 716 A CA -0.496 51.584 52.037 0.073 0.000 0.853 716 A CB 0.580 19.619 19.000 0.064 0.000 1.146 716 A HN 0.602 nan 8.150 nan 0.000 0.518 717 L N 4.089 125.332 121.223 0.033 0.000 2.453 717 L HA 0.300 4.641 4.340 0.003 0.000 0.272 717 L C -1.989 174.846 176.870 -0.060 0.000 1.182 717 L CA -1.559 53.261 54.840 -0.033 0.000 0.858 717 L CB 0.956 43.007 42.059 -0.012 0.000 1.120 717 L HN 0.413 nan 8.230 nan 0.000 0.474 718 P HA 0.083 nan 4.420 nan 0.000 0.252 718 P C -0.210 177.016 177.300 -0.123 0.000 1.694 718 P CA -0.051 62.812 63.100 -0.395 0.000 1.163 718 P CB 0.029 31.218 31.700 -0.852 0.000 1.934 719 G N 1.956 110.765 108.800 0.015 0.000 2.380 719 G HA2 0.004 3.966 3.960 0.003 0.000 0.242 719 G HA3 0.004 3.966 3.960 0.003 0.000 0.242 719 G C 1.018 175.916 174.900 -0.003 0.000 1.298 719 G CA -0.390 44.727 45.100 0.028 0.000 0.878 719 G HN 0.365 nan 8.290 nan 0.000 0.542 720 I N 1.273 121.806 120.570 -0.061 0.000 2.617 720 I HA -0.095 4.077 4.170 0.003 0.000 0.256 720 I C 2.631 178.711 176.117 -0.062 0.000 1.167 720 I CA 0.883 62.087 61.300 -0.161 0.000 1.469 720 I CB 0.032 37.775 38.000 -0.428 0.000 1.098 720 I HN 0.491 nan 8.210 nan 0.000 0.436 721 T N 0.274 114.868 114.554 0.066 0.000 2.896 721 T HA -0.125 4.227 4.350 0.003 0.000 0.263 721 T C 1.977 176.720 174.700 0.071 0.000 1.050 721 T CA 0.821 62.977 62.100 0.094 0.000 1.140 721 T CB -0.200 68.718 68.868 0.084 0.000 0.877 721 T HN 0.299 nan 8.240 nan 0.000 0.457 722 R N 1.335 121.926 120.500 0.151 0.000 2.080 722 R HA -0.187 4.154 4.340 0.003 0.000 0.236 722 R C 2.154 178.589 176.300 0.226 0.000 1.137 722 R CA 2.298 58.582 56.100 0.306 0.000 0.943 722 R CB -0.497 29.941 30.300 0.230 0.000 0.846 722 R HN 0.393 nan 8.270 nan 0.000 0.431 723 D N -0.489 119.965 120.400 0.090 0.000 2.117 723 D HA -0.125 4.517 4.640 0.003 0.000 0.197 723 D C 1.816 178.079 176.300 -0.061 0.000 0.987 723 D CA 1.578 55.595 54.000 0.027 0.000 0.829 723 D CB -0.019 40.759 40.800 -0.037 0.000 0.961 723 D HN 0.423 nan 8.370 nan 0.000 0.460 724 A N 0.173 122.879 122.820 -0.190 0.000 1.877 724 A HA -0.135 4.187 4.320 0.003 0.000 0.216 724 A C 2.331 179.881 177.584 -0.057 0.000 1.186 724 A CA 1.213 53.040 52.037 -0.350 0.000 0.620 724 A CB -0.831 17.960 19.000 -0.348 0.000 0.822 724 A HN 0.386 nan 8.150 nan 0.000 0.443 725 I N -0.365 120.187 120.570 -0.031 0.000 2.226 725 I HA -0.258 3.913 4.170 0.003 0.000 0.245 725 I C 2.276 178.390 176.117 -0.006 0.000 1.100 725 I CA 1.272 62.531 61.300 -0.069 0.000 1.374 725 I CB -0.316 37.527 38.000 -0.263 0.000 1.057 725 I HN 0.309 nan 8.210 nan 0.000 0.413 726 I N 0.648 121.264 120.570 0.076 0.000 2.286 726 I HA -0.289 3.883 4.170 0.003 0.000 0.248 726 I C 2.447 178.619 176.117 0.092 0.000 1.115 726 I CA 1.505 62.873 61.300 0.113 0.000 1.392 726 I CB -0.312 37.774 38.000 0.143 0.000 1.065 726 I HN 0.192 nan 8.210 nan 0.000 0.418 727 K N 0.512 120.964 120.400 0.088 0.000 2.103 727 K HA -0.065 4.257 4.320 0.003 0.000 0.204 727 K C 2.117 178.812 176.600 0.159 0.000 1.052 727 K CA 1.044 57.402 56.287 0.118 0.000 0.945 727 K CB -0.074 32.447 32.500 0.035 0.000 0.722 727 K HN 0.275 nan 8.250 nan 0.000 0.443 728 L N 0.641 121.939 121.223 0.125 0.000 2.093 728 L HA -0.154 4.188 4.340 0.003 0.000 0.208 728 L C 2.560 179.502 176.870 0.121 0.000 1.085 728 L CA 0.930 55.866 54.840 0.159 0.000 0.755 728 L CB -0.476 41.667 42.059 0.140 0.000 0.904 728 L HN 0.198 nan 8.230 nan 0.000 0.435 729 A N 0.053 122.919 122.820 0.077 0.000 1.902 729 A HA -0.209 4.113 4.320 0.003 0.000 0.217 729 A C 2.287 179.911 177.584 0.067 0.000 1.181 729 A CA 1.541 53.610 52.037 0.053 0.000 0.623 729 A CB -0.304 18.719 19.000 0.038 0.000 0.818 729 A HN 0.310 nan 8.150 nan 0.000 0.443 730 K N -0.532 119.921 120.400 0.089 0.000 2.148 730 K HA -0.102 4.220 4.320 0.003 0.000 0.204 730 K C 1.759 178.416 176.600 0.094 0.000 1.050 730 K CA 1.092 57.430 56.287 0.085 0.000 0.942 730 K CB -0.135 32.425 32.500 0.100 0.000 0.724 730 K HN 0.398 nan 8.250 nan 0.000 0.446 731 E N 1.082 121.365 120.200 0.139 0.000 2.106 731 E HA -0.095 4.257 4.350 0.003 0.000 0.192 731 E C 1.905 178.549 176.600 0.073 0.000 0.984 731 E CA 0.836 57.312 56.400 0.126 0.000 0.806 731 E CB -0.022 29.802 29.700 0.206 0.000 0.750 731 E HN 0.304 nan 8.360 nan 0.000 0.458 732 L N -0.490 120.775 121.223 0.070 0.000 2.599 732 L HA 0.071 4.413 4.340 0.003 0.000 0.230 732 L C 1.286 178.174 176.870 0.030 0.000 1.141 732 L CA 0.495 55.361 54.840 0.043 0.000 0.877 732 L CB -0.110 41.972 42.059 0.038 0.000 1.009 732 L HN 0.210 nan 8.230 nan 0.000 0.447 733 G N 0.809 109.629 108.800 0.033 0.000 2.136 733 G HA2 -0.273 3.689 3.960 0.003 0.000 0.242 733 G HA3 -0.273 3.689 3.960 0.003 0.000 0.242 733 G C 0.160 175.070 174.900 0.017 0.000 0.989 733 G CA -0.206 44.907 45.100 0.022 0.000 0.682 733 G HN 0.299 nan 8.290 nan 0.000 0.522 734 I N 0.776 121.359 120.570 0.021 0.000 2.365 734 I HA 0.303 4.475 4.170 0.003 0.000 0.291 734 I C 0.804 176.919 176.117 -0.003 0.000 1.004 734 I CA -0.635 60.672 61.300 0.012 0.000 1.311 734 I CB 1.410 39.422 38.000 0.020 0.000 1.401 734 I HN 0.229 nan 8.210 nan 0.000 0.491 735 E N 5.655 125.839 120.200 -0.026 0.000 2.344 735 E HA 0.264 4.616 4.350 0.003 0.000 0.270 735 E C -1.330 175.207 176.600 -0.104 0.000 1.021 735 E CA -0.378 55.985 56.400 -0.061 0.000 0.887 735 E CB 0.994 30.646 29.700 -0.080 0.000 0.997 735 E HN 0.361 nan 8.360 nan 0.000 0.429 736 V N 6.048 125.905 119.914 -0.095 0.000 2.448 736 V HA 0.408 4.530 4.120 0.003 0.000 0.295 736 V C -0.133 175.860 176.094 -0.169 0.000 1.025 736 V CA -0.678 61.557 62.300 -0.108 0.000 0.859 736 V CB 1.567 33.383 31.823 -0.012 0.000 0.988 736 V HN 0.677 nan 8.190 nan 0.000 0.431 737 R N 2.938 123.266 120.500 -0.286 0.000 2.388 737 R HA 0.382 4.724 4.340 0.003 0.000 0.314 737 R C -0.478 175.739 176.300 -0.138 0.000 0.959 737 R CA -0.514 55.434 56.100 -0.253 0.000 0.851 737 R CB 2.139 32.186 30.300 -0.422 0.000 1.168 737 R HN 0.777 nan 8.270 nan 0.000 0.472 738 E N 4.487 124.621 120.200 -0.109 0.000 2.001 738 E HA 0.052 4.404 4.350 0.003 0.000 0.279 738 E C -0.919 175.619 176.600 -0.103 0.000 1.045 738 E CA -0.198 56.126 56.400 -0.128 0.000 0.833 738 E CB 0.637 30.230 29.700 -0.178 0.000 1.077 738 E HN 0.535 nan 8.360 nan 0.000 0.397 739 Q N 1.191 120.952 119.800 -0.065 0.000 2.534 739 Q HA 0.407 4.749 4.340 0.003 0.000 0.290 739 Q C -1.157 174.782 176.000 -0.102 0.000 0.991 739 Q CA -1.073 54.691 55.803 -0.065 0.000 0.783 739 Q CB 1.145 29.890 28.738 0.012 0.000 1.470 739 Q HN 0.163 nan 8.270 nan 0.000 0.406 740 V N 2.006 121.819 119.914 -0.168 0.000 2.673 740 V HA 0.128 4.250 4.120 0.003 0.000 0.303 740 V C -0.104 175.858 176.094 -0.220 0.000 1.046 740 V CA 0.247 62.390 62.300 -0.262 0.000 1.126 740 V CB 0.079 31.608 31.823 -0.491 0.000 0.934 740 V HN 0.546 nan 8.190 nan 0.000 0.487 741 L N 4.742 125.866 121.223 -0.165 0.000 2.346 741 L HA 0.534 4.876 4.340 0.003 0.000 0.276 741 L C 0.429 177.291 176.870 -0.013 0.000 1.006 741 L CA -0.365 54.406 54.840 -0.116 0.000 0.817 741 L CB 2.217 44.203 42.059 -0.121 0.000 1.272 741 L HN 0.779 nan 8.230 nan 0.000 0.421 742 S N 1.995 117.692 115.700 -0.005 0.000 2.632 742 S HA 0.279 4.751 4.470 0.003 0.000 0.267 742 S C 0.970 175.549 174.600 -0.036 0.000 1.276 742 S CA -0.570 57.672 58.200 0.070 0.000 0.998 742 S CB 1.586 64.811 63.200 0.042 0.000 0.953 742 S HN 0.745 nan 8.310 nan 0.000 0.547 743 R N 0.675 121.147 120.500 -0.047 0.000 2.075 743 R HA -0.110 4.232 4.340 0.003 0.000 0.232 743 R C 1.668 177.798 176.300 -0.283 0.000 1.126 743 R CA 1.898 57.912 56.100 -0.144 0.000 0.963 743 R CB -0.708 29.535 30.300 -0.093 0.000 0.858 743 R HN 0.866 nan 8.270 nan 0.000 0.435 744 E N 0.300 120.413 120.200 -0.145 0.000 2.209 744 E HA -0.161 4.191 4.350 0.003 0.000 0.196 744 E C 1.852 178.349 176.600 -0.172 0.000 0.993 744 E CA 1.659 58.006 56.400 -0.089 0.000 0.819 744 E CB -0.141 29.593 29.700 0.056 0.000 0.745 744 E HN 0.449 nan 8.360 nan 0.000 0.477 745 S N 0.610 116.204 115.700 -0.178 0.000 2.419 745 S HA -0.171 4.301 4.470 0.003 0.000 0.235 745 S C 1.914 176.393 174.600 -0.202 0.000 1.019 745 S CA 0.837 58.930 58.200 -0.179 0.000 0.982 745 S CB -0.435 62.641 63.200 -0.207 0.000 0.789 745 S HN 0.225 nan 8.310 nan 0.000 0.490 746 L N -0.556 120.470 121.223 -0.329 0.000 2.141 746 L HA -0.023 4.319 4.340 0.003 0.000 0.209 746 L C 2.204 178.962 176.870 -0.186 0.000 1.094 746 L CA 1.332 55.986 54.840 -0.311 0.000 0.763 746 L CB -0.540 41.251 42.059 -0.447 0.000 0.908 746 L HN 0.397 nan 8.230 nan 0.000 0.437 747 Y N -1.309 118.986 120.300 -0.008 0.000 2.517 747 Y HA 0.034 4.585 4.550 0.003 0.000 0.281 747 Y C 2.049 177.949 175.900 -0.000 0.000 1.125 747 Y CA -0.103 57.999 58.100 0.002 0.000 1.283 747 Y CB 0.166 38.627 38.460 0.001 0.000 1.042 747 Y HN 0.075 nan 8.280 nan 0.000 0.547 748 L N -0.577 120.703 121.223 0.095 0.000 2.513 748 L HA 0.309 4.651 4.340 0.003 0.000 0.222 748 L C 1.247 178.129 176.870 0.020 0.000 1.096 748 L CA -0.402 54.467 54.840 0.049 0.000 0.857 748 L CB -0.125 41.941 42.059 0.012 0.000 1.026 748 L HN 0.023 nan 8.230 nan 0.000 0.469 749 A N 0.231 123.053 122.820 0.003 0.000 2.445 749 A HA 0.025 4.347 4.320 0.003 0.000 0.242 749 A C 0.688 178.306 177.584 0.056 0.000 1.075 749 A CA -0.132 51.913 52.037 0.012 0.000 0.777 749 A CB 0.225 19.224 19.000 -0.002 0.000 1.013 749 A HN 0.160 nan 8.150 nan 0.000 0.493 750 D N 0.413 120.858 120.400 0.075 0.000 2.249 750 D HA 0.038 4.680 4.640 0.003 0.000 0.205 750 D C 0.153 176.515 176.300 0.104 0.000 0.962 750 D CA 1.257 55.309 54.000 0.086 0.000 0.860 750 D CB 0.402 41.256 40.800 0.090 0.000 0.955 750 D HN 0.755 nan 8.370 nan 0.000 0.505 751 E N -0.505 119.771 120.200 0.127 0.000 2.390 751 E HA 0.486 4.838 4.350 0.003 0.000 0.277 751 E C -1.516 175.192 176.600 0.180 0.000 0.939 751 E CA -0.695 55.803 56.400 0.165 0.000 0.769 751 E CB 3.580 33.402 29.700 0.202 0.000 1.251 751 E HN -0.192 nan 8.360 nan 0.000 0.450 752 V N 2.820 122.859 119.914 0.207 0.000 2.817 752 V HA 0.784 4.906 4.120 0.003 0.000 0.303 752 V C -2.029 174.226 176.094 0.269 0.000 1.151 752 V CA -0.483 61.912 62.300 0.158 0.000 0.929 752 V CB 1.142 33.010 31.823 0.075 0.000 1.030 752 V HN 0.688 nan 8.190 nan 0.000 0.427 753 F N 5.310 125.337 119.950 0.129 0.000 2.645 753 F HA 0.897 5.426 4.527 0.003 0.000 0.310 753 F C -1.208 174.690 175.800 0.164 0.000 1.102 753 F CA -1.218 56.850 58.000 0.113 0.000 0.952 753 F CB 1.727 40.763 39.000 0.060 0.000 1.326 753 F HN 0.421 nan 8.300 nan 0.000 0.456 754 M N 2.337 122.132 119.600 0.327 0.000 2.598 754 M HA 0.640 5.121 4.480 0.003 0.000 0.317 754 M C -0.620 175.870 176.300 0.317 0.000 1.201 754 M CA -0.648 54.792 55.300 0.233 0.000 0.971 754 M CB 1.780 34.483 32.600 0.171 0.000 1.657 754 M HN 0.863 nan 8.290 nan 0.000 0.470 755 S N -0.097 115.757 115.700 0.258 0.000 2.541 755 S HA 0.986 5.458 4.470 0.003 0.000 0.280 755 S C -0.537 174.159 174.600 0.159 0.000 1.112 755 S CA -0.478 57.848 58.200 0.210 0.000 0.925 755 S CB 2.405 65.778 63.200 0.289 0.000 1.067 755 S HN 1.170 nan 8.310 nan 0.000 0.479 756 G N 0.567 109.439 108.800 0.120 0.000 2.489 756 G HA2 0.461 4.423 3.960 0.003 0.000 0.291 756 G HA3 0.461 4.423 3.960 0.003 0.000 0.291 756 G C 0.108 175.090 174.900 0.136 0.000 1.487 756 G CA -0.192 44.995 45.100 0.145 0.000 0.795 756 G HN 0.569 nan 8.290 nan 0.000 0.513 757 T N 0.967 115.624 114.554 0.171 0.000 2.684 757 T HA -0.057 4.295 4.350 0.003 0.000 0.267 757 T C 2.738 177.477 174.700 0.064 0.000 1.036 757 T CA 2.722 64.910 62.100 0.146 0.000 1.148 757 T CB -0.296 68.641 68.868 0.117 0.000 0.863 757 T HN 0.909 nan 8.240 nan 0.000 0.436 758 A N 1.091 123.980 122.820 0.115 0.000 1.897 758 A HA 0.367 4.689 4.320 0.003 0.000 0.215 758 A C 2.503 180.202 177.584 0.192 0.000 1.181 758 A CA 1.477 53.548 52.037 0.058 0.000 0.620 758 A CB -0.835 18.274 19.000 0.182 0.000 0.821 758 A HN 0.491 nan 8.150 nan 0.000 0.443 759 A N -1.445 121.491 122.820 0.193 0.000 2.123 759 A HA 0.242 4.564 4.320 0.003 0.000 0.214 759 A C 0.967 178.649 177.584 0.164 0.000 1.152 759 A CA 1.216 53.372 52.037 0.199 0.000 0.728 759 A CB -0.298 18.808 19.000 0.177 0.000 0.814 759 A HN 0.599 nan 8.150 nan 0.000 0.464 760 E N -1.592 118.672 120.200 0.107 0.000 3.221 760 E HA -0.270 4.082 4.350 0.003 0.000 0.410 760 E C -0.326 176.195 176.600 -0.131 0.000 1.531 760 E CA 1.773 58.158 56.400 -0.025 0.000 1.285 760 E CB -1.099 28.702 29.700 0.169 0.000 1.542 760 E HN 0.481 nan 8.360 nan 0.000 0.482 761 I N 1.549 122.046 120.570 -0.122 0.000 2.495 761 I HA 0.223 4.395 4.170 0.003 0.000 0.277 761 I C -0.784 175.353 176.117 0.033 0.000 1.045 761 I CA -0.233 60.995 61.300 -0.119 0.000 1.135 761 I CB 1.588 39.349 38.000 -0.398 0.000 1.241 761 I HN 0.116 nan 8.210 nan 0.000 0.469 762 T N 7.261 121.900 114.554 0.142 0.000 2.770 762 T HA 0.335 4.687 4.350 0.003 0.000 0.297 762 T C -2.423 172.399 174.700 0.203 0.000 0.997 762 T CA -1.344 60.851 62.100 0.159 0.000 0.949 762 T CB 1.137 70.103 68.868 0.163 0.000 0.941 762 T HN 0.295 nan 8.240 nan 0.000 0.457 763 P HA 0.248 nan 4.420 nan 0.000 0.275 763 P C -0.850 176.553 177.300 0.171 0.000 1.228 763 P CA -0.380 62.830 63.100 0.184 0.000 0.786 763 P CB 0.876 32.640 31.700 0.108 0.000 0.927 764 V N 4.985 125.009 119.914 0.183 0.000 2.357 764 V HA 0.263 4.385 4.120 0.003 0.000 0.284 764 V C 1.836 178.010 176.094 0.133 0.000 1.018 764 V CA -0.428 61.961 62.300 0.148 0.000 0.841 764 V CB 0.950 32.854 31.823 0.136 0.000 0.991 764 V HN 0.601 nan 8.190 nan 0.000 0.437 765 R N 2.818 123.390 120.500 0.120 0.000 2.276 765 R HA 0.207 4.549 4.340 0.003 0.000 0.196 765 R C 0.505 176.872 176.300 0.112 0.000 0.961 765 R CA 0.634 56.799 56.100 0.107 0.000 1.024 765 R CB 0.329 30.683 30.300 0.091 0.000 0.940 765 R HN 0.676 nan 8.270 nan 0.000 0.480 766 S N -0.802 114.976 115.700 0.130 0.000 2.543 766 S HA 0.478 4.950 4.470 0.003 0.000 0.274 766 S C -1.084 173.620 174.600 0.173 0.000 1.149 766 S CA -0.943 57.346 58.200 0.148 0.000 0.866 766 S CB 2.321 65.607 63.200 0.143 0.000 1.111 766 S HN -0.064 nan 8.310 nan 0.000 0.457 767 V N 2.372 122.403 119.914 0.195 0.000 2.483 767 V HA 0.516 4.637 4.120 0.003 0.000 0.297 767 V C -0.672 175.578 176.094 0.261 0.000 1.027 767 V CA -0.525 61.892 62.300 0.194 0.000 0.855 767 V CB 1.201 33.112 31.823 0.148 0.000 0.995 767 V HN 1.106 nan 8.190 nan 0.000 0.424 768 D N 3.942 124.454 120.400 0.186 0.000 2.837 768 D HA -0.194 4.448 4.640 0.003 0.000 0.230 768 D C 1.334 177.761 176.300 0.212 0.000 1.152 768 D CA 1.879 55.986 54.000 0.178 0.000 0.736 768 D CB -1.155 39.751 40.800 0.177 0.000 1.084 768 D HN 1.506 nan 8.370 nan 0.000 0.429 769 G N -0.861 108.103 108.800 0.274 0.000 2.179 769 G HA2 -0.336 3.626 3.960 0.003 0.000 0.260 769 G HA3 -0.336 3.626 3.960 0.003 0.000 0.260 769 G C 0.382 175.340 174.900 0.095 0.000 0.977 769 G CA 0.264 45.465 45.100 0.167 0.000 0.641 769 G HN 0.532 nan 8.290 nan 0.000 0.533 770 I N 1.611 122.240 120.570 0.098 0.000 2.315 770 I HA 0.245 4.417 4.170 0.003 0.000 0.291 770 I C 0.881 177.066 176.117 0.113 0.000 1.006 770 I CA -0.523 60.814 61.300 0.063 0.000 1.265 770 I CB 1.473 39.466 38.000 -0.012 0.000 1.387 770 I HN 0.244 nan 8.210 nan 0.000 0.475 771 Q N 5.157 125.007 119.800 0.083 0.000 2.330 771 Q HA 0.161 4.503 4.340 0.003 0.000 0.279 771 Q C -1.008 175.051 176.000 0.099 0.000 1.024 771 Q CA -0.221 55.634 55.803 0.087 0.000 0.900 771 Q CB 1.104 29.880 28.738 0.063 0.000 1.221 771 Q HN 0.490 nan 8.270 nan 0.000 0.396 772 V N 4.256 124.231 119.914 0.102 0.000 2.320 772 V HA 0.269 4.390 4.120 0.003 0.000 0.265 772 V C 0.584 176.729 176.094 0.086 0.000 1.048 772 V CA -0.009 62.352 62.300 0.102 0.000 0.865 772 V CB 0.336 32.224 31.823 0.108 0.000 1.043 772 V HN 1.028 nan 8.190 nan 0.000 0.474 773 G N 4.794 113.640 108.800 0.077 0.000 2.203 773 G HA2 -0.183 3.779 3.960 0.003 0.000 0.227 773 G HA3 -0.183 3.779 3.960 0.003 0.000 0.227 773 G C 0.565 175.502 174.900 0.061 0.000 0.477 773 G CA 0.773 45.913 45.100 0.066 0.000 1.025 773 G HN 0.968 nan 8.290 nan 0.000 0.388 774 E N -1.290 118.942 120.200 0.054 0.000 4.153 774 E HA -0.271 4.081 4.350 0.003 0.000 0.376 774 E C 1.834 178.463 176.600 0.050 0.000 0.598 774 E CA 2.175 58.604 56.400 0.048 0.000 1.343 774 E CB -1.779 27.948 29.700 0.045 0.000 1.793 774 E HN 2.491 nan 8.360 nan 0.000 0.392 775 G N 1.111 109.947 108.800 0.059 0.000 2.225 775 G HA2 -0.374 3.587 3.960 0.003 0.000 0.267 775 G HA3 -0.374 3.587 3.960 0.003 0.000 0.267 775 G C 0.242 175.178 174.900 0.060 0.000 1.024 775 G CA 1.311 46.448 45.100 0.062 0.000 0.784 775 G HN 0.316 nan 8.290 nan 0.000 0.507 776 R N -1.910 118.626 120.500 0.060 0.000 2.869 776 R HA 0.542 4.884 4.340 0.003 0.000 0.263 776 R C 0.203 176.540 176.300 0.062 0.000 1.066 776 R CA -0.371 55.762 56.100 0.056 0.000 0.960 776 R CB 1.106 31.434 30.300 0.046 0.000 1.221 776 R HN 0.408 nan 8.270 nan 0.000 0.474 777 C N 1.727 121.060 119.300 0.056 0.000 2.590 777 C HA 0.273 4.735 4.460 0.003 0.000 0.411 777 C C 1.126 176.143 174.990 0.045 0.000 1.420 777 C CA 0.131 59.179 59.018 0.051 0.000 1.643 777 C CB -1.189 26.574 27.740 0.038 0.000 2.528 777 C HN 0.773 nan 8.230 nan 0.000 0.606 778 G N 6.757 115.589 108.800 0.053 0.000 2.599 778 G HA2 0.400 4.362 3.960 0.003 0.000 0.264 778 G HA3 0.400 4.362 3.960 0.003 0.000 0.264 778 G C -1.678 173.240 174.900 0.029 0.000 1.200 778 G CA -0.628 44.503 45.100 0.052 0.000 0.896 778 G HN 0.548 nan 8.290 nan 0.000 0.536 779 P HA -0.097 nan 4.420 nan 0.000 0.214 779 P C 2.069 179.375 177.300 0.010 0.000 1.163 779 P CA 0.609 63.723 63.100 0.023 0.000 0.883 779 P CB 0.100 31.820 31.700 0.033 0.000 0.788 780 V N -0.708 119.220 119.914 0.024 0.000 2.427 780 V HA -0.202 3.920 4.120 0.003 0.000 0.248 780 V C 2.284 178.341 176.094 -0.062 0.000 1.051 780 V CA 2.381 64.688 62.300 0.013 0.000 1.048 780 V CB -1.760 30.102 31.823 0.066 0.000 0.666 780 V HN 0.193 nan 8.190 nan 0.000 0.456 781 T N -0.639 113.858 114.554 -0.095 0.000 2.746 781 T HA -0.210 4.142 4.350 0.003 0.000 0.267 781 T C 2.034 176.584 174.700 -0.250 0.000 1.039 781 T CA 1.549 63.456 62.100 -0.322 0.000 1.142 781 T CB -0.183 68.536 68.868 -0.249 0.000 0.866 781 T HN 0.236 nan 8.240 nan 0.000 0.444 782 K N 1.227 121.562 120.400 -0.108 0.000 2.002 782 K HA 0.040 4.362 4.320 0.003 0.000 0.209 782 K C 2.436 179.008 176.600 -0.047 0.000 1.048 782 K CA 1.275 57.531 56.287 -0.052 0.000 0.930 782 K CB -0.180 32.315 32.500 -0.009 0.000 0.714 782 K HN 0.235 nan 8.250 nan 0.000 0.438 783 R N -0.058 120.415 120.500 -0.045 0.000 2.091 783 R HA -0.095 4.247 4.340 0.003 0.000 0.238 783 R C 2.346 178.617 176.300 -0.049 0.000 1.136 783 R CA 1.819 57.902 56.100 -0.029 0.000 0.959 783 R CB -0.534 29.756 30.300 -0.017 0.000 0.856 783 R HN 0.222 nan 8.270 nan 0.000 0.437 784 I N 0.780 121.282 120.570 -0.113 0.000 2.315 784 I HA -0.260 3.912 4.170 0.003 0.000 0.248 784 I C 2.447 178.468 176.117 -0.160 0.000 1.117 784 I CA 1.273 62.483 61.300 -0.150 0.000 1.404 784 I CB -0.297 37.546 38.000 -0.263 0.000 1.071 784 I HN 0.256 nan 8.210 nan 0.000 0.419 785 Q N 0.408 120.098 119.800 -0.182 0.000 2.079 785 Q HA -0.245 4.097 4.340 0.003 0.000 0.200 785 Q C 2.273 178.287 176.000 0.023 0.000 0.974 785 Q CA 1.458 57.177 55.803 -0.141 0.000 0.840 785 Q CB -0.104 28.628 28.738 -0.010 0.000 0.898 785 Q HN 0.587 nan 8.270 nan 0.000 0.430 786 Q N 0.046 119.886 119.800 0.068 0.000 2.050 786 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 786 Q C 2.094 178.134 176.000 0.066 0.000 0.980 786 Q CA 1.396 57.265 55.803 0.109 0.000 0.840 786 Q CB -0.219 28.558 28.738 0.065 0.000 0.898 786 Q HN 0.352 nan 8.270 nan 0.000 0.424 787 A N 0.388 123.224 122.820 0.026 0.000 1.933 787 A HA -0.182 4.140 4.320 0.003 0.000 0.218 787 A C 1.849 179.427 177.584 -0.010 0.000 1.175 787 A CA 1.045 53.093 52.037 0.019 0.000 0.628 787 A CB -0.668 18.354 19.000 0.037 0.000 0.814 787 A HN 0.433 nan 8.150 nan 0.000 0.444 788 F N -0.407 119.418 119.950 -0.208 0.000 2.084 788 F HA -0.083 4.446 4.527 0.004 0.000 0.296 788 F C 1.754 177.339 175.800 -0.358 0.000 1.111 788 F CA 1.593 59.384 58.000 -0.349 0.000 1.224 788 F CB -0.315 38.341 39.000 -0.573 0.000 0.991 788 F HN 0.197 nan 8.300 nan 0.000 0.471 789 F N 0.730 120.707 119.950 0.046 0.000 2.502 789 F HA 0.112 4.641 4.527 0.003 0.000 0.298 789 F C 2.591 178.344 175.800 -0.079 0.000 1.111 789 F CA 0.800 58.839 58.000 0.064 0.000 1.445 789 F CB -1.561 37.560 39.000 0.203 0.000 1.081 789 F HN 0.067 nan 8.300 nan 0.000 0.558 790 G N -0.013 108.787 108.800 -0.000 0.000 2.471 790 G HA2 -0.164 3.798 3.960 0.003 0.000 0.219 790 G HA3 -0.164 3.798 3.960 0.003 0.000 0.219 790 G C 1.755 176.521 174.900 -0.224 0.000 1.125 790 G CA 0.385 45.446 45.100 -0.066 0.000 0.775 790 G HN 0.350 nan 8.290 nan 0.000 0.548 791 L N -0.748 120.195 121.223 -0.468 0.000 2.131 791 L HA 0.035 4.377 4.340 0.003 0.000 0.210 791 L C 2.103 178.605 176.870 -0.613 0.000 1.092 791 L CA 0.771 55.240 54.840 -0.617 0.000 0.759 791 L CB -0.286 41.207 42.059 -0.944 0.000 0.903 791 L HN 0.226 nan 8.230 nan 0.000 0.435 792 F N -1.418 118.493 119.950 -0.066 0.000 2.765 792 F HA 0.006 4.534 4.527 0.002 0.000 0.302 792 F C 2.144 178.005 175.800 0.102 0.000 1.111 792 F CA 0.608 58.639 58.000 0.052 0.000 1.359 792 F CB -0.315 38.670 39.000 -0.025 0.000 1.097 792 F HN 0.067 nan 8.300 nan 0.000 0.577 793 T N -4.577 109.968 114.554 -0.015 0.000 2.985 793 T HA 0.473 4.825 4.350 0.003 0.000 0.254 793 T C 1.754 176.132 174.700 -0.537 0.000 1.021 793 T CA 0.487 62.514 62.100 -0.121 0.000 0.957 793 T CB 0.643 69.495 68.868 -0.027 0.000 1.047 793 T HN 0.321 nan 8.240 nan 0.000 0.511 794 G N 1.710 110.036 108.800 -0.790 0.000 2.217 794 G HA2 -0.299 3.663 3.960 0.003 0.000 0.246 794 G HA3 -0.299 3.663 3.960 0.003 0.000 0.246 794 G C 0.755 175.473 174.900 -0.304 0.000 0.990 794 G CA 0.407 45.039 45.100 -0.781 0.000 0.627 794 G HN 0.539 nan 8.290 nan 0.000 0.522 795 E N 0.163 120.234 120.200 -0.215 0.000 2.110 795 E HA -0.010 4.342 4.350 0.003 0.000 0.193 795 E C 0.625 177.165 176.600 -0.100 0.000 0.988 795 E CA 1.308 57.638 56.400 -0.118 0.000 0.804 795 E CB -0.066 29.590 29.700 -0.073 0.000 0.745 795 E HN 0.484 nan 8.360 nan 0.000 0.458 796 T N 1.405 115.889 114.554 -0.116 0.000 2.743 796 T HA 0.148 4.499 4.350 0.003 0.000 0.292 796 T C -0.335 174.310 174.700 -0.091 0.000 0.972 796 T CA -0.420 61.632 62.100 -0.082 0.000 0.967 796 T CB 1.488 70.317 68.868 -0.064 0.000 0.926 796 T HN 0.041 nan 8.240 nan 0.000 0.459 797 E N 2.423 122.565 120.200 -0.096 0.000 2.376 797 E HA -0.021 4.331 4.350 0.003 0.000 0.266 797 E C -0.329 176.184 176.600 -0.145 0.000 1.009 797 E CA -0.396 55.930 56.400 -0.124 0.000 0.902 797 E CB 0.485 30.089 29.700 -0.160 0.000 0.972 797 E HN 0.466 nan 8.360 nan 0.000 0.439 798 D N 4.446 124.781 120.400 -0.108 0.000 2.508 798 D HA 0.026 4.667 4.640 0.003 0.000 0.224 798 D C 0.263 176.390 176.300 -0.287 0.000 1.171 798 D CA 0.167 54.114 54.000 -0.089 0.000 1.006 798 D CB 0.246 41.054 40.800 0.013 0.000 1.073 798 D HN 0.347 nan 8.370 nan 0.000 0.513 799 K N 1.726 121.711 120.400 -0.691 0.000 2.288 799 K HA -0.021 4.301 4.320 0.003 0.000 0.201 799 K C 1.073 177.148 176.600 -0.874 0.000 1.048 799 K CA 0.719 56.444 56.287 -0.937 0.000 0.956 799 K CB 0.334 32.005 32.500 -1.381 0.000 0.746 799 K HN 0.564 nan 8.250 nan 0.000 0.461 800 W N 0.149 121.090 121.300 -0.597 0.000 3.107 800 W HA 0.236 4.898 4.660 0.003 0.000 0.293 800 W C 0.599 176.901 176.519 -0.361 0.000 1.239 800 W CA 0.189 57.190 57.345 -0.573 0.000 1.653 800 W CB 0.312 29.180 29.460 -0.985 0.000 1.068 800 W HN 0.211 nan 8.180 nan 0.000 0.615 801 G N 0.668 109.429 108.800 -0.065 0.000 2.248 801 G HA2 -0.264 3.698 3.960 0.003 0.000 0.252 801 G HA3 -0.264 3.698 3.960 0.003 0.000 0.252 801 G C 0.216 175.241 174.900 0.209 0.000 1.085 801 G CA -0.022 45.111 45.100 0.056 0.000 0.845 801 G HN 0.196 nan 8.290 nan 0.000 0.494 802 W N -0.385 120.969 121.300 0.089 0.000 2.770 802 W HA 0.368 5.029 4.660 0.003 0.000 0.256 802 W C 1.399 177.907 176.519 -0.018 0.000 1.291 802 W CA -0.024 57.282 57.345 -0.063 0.000 1.396 802 W CB -0.114 29.255 29.460 -0.152 0.000 1.114 802 W HN 0.287 nan 8.180 nan 0.000 0.637 803 L N 1.813 123.210 121.223 0.291 0.000 2.255 803 L HA 0.185 4.527 4.340 0.003 0.000 0.289 803 L C -0.432 176.550 176.870 0.186 0.000 1.046 803 L CA -0.259 54.737 54.840 0.259 0.000 0.816 803 L CB 0.609 42.807 42.059 0.233 0.000 1.197 803 L HN -0.318 nan 8.230 nan 0.000 0.427 804 D N 3.342 123.857 120.400 0.191 0.000 2.329 804 D HA 0.150 4.792 4.640 0.003 0.000 0.232 804 D C -0.293 176.092 176.300 0.141 0.000 1.088 804 D CA -0.307 53.791 54.000 0.163 0.000 0.835 804 D CB 0.966 41.902 40.800 0.227 0.000 1.078 804 D HN 0.367 nan 8.370 nan 0.000 0.495 805 Q N 2.602 122.463 119.800 0.101 0.000 2.337 805 Q HA 0.082 4.424 4.340 0.003 0.000 0.270 805 Q C 1.000 177.045 176.000 0.075 0.000 1.002 805 Q CA -0.388 55.461 55.803 0.076 0.000 0.888 805 Q CB 1.970 30.736 28.738 0.046 0.000 1.222 805 Q HN 0.454 nan 8.270 nan 0.000 0.400 806 V N 2.642 122.594 119.914 0.062 0.000 2.379 806 V HA -0.231 3.890 4.120 0.003 0.000 0.245 806 V C 0.293 176.414 176.094 0.044 0.000 1.044 806 V CA 1.427 63.758 62.300 0.052 0.000 1.036 806 V CB -0.369 31.476 31.823 0.037 0.000 0.664 806 V HN 0.763 nan 8.190 nan 0.000 0.453 807 N N 2.340 121.063 118.700 0.038 0.000 2.466 807 N HA 0.362 5.104 4.740 0.003 0.000 0.263 807 N C -0.201 175.326 175.510 0.027 0.000 1.178 807 N CA -0.178 52.890 53.050 0.030 0.000 0.983 807 N CB 0.111 38.613 38.487 0.025 0.000 1.331 807 N HN 0.733 nan 8.380 nan 0.000 0.500 808 Q N 0.000 119.816 119.800 0.026 0.000 2.315 808 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 808 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 808 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 808 Q HN 0.000 nan 8.270 nan 0.000 0.481