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 1i1l_1_B DATA FIRST_RESID 504 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE 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 DQVN 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 0.000 176.201 176.600 -0.664 0.000 0.988 504 K CA 0.000 55.635 56.287 -1.087 0.000 0.838 504 K CB 0.000 32.067 32.500 -0.722 0.000 1.064 505 A N 2.104 124.463 122.820 -0.768 0.000 2.534 505 A HA 0.551 4.873 4.320 0.003 0.000 0.300 505 A C -0.569 176.985 177.584 -0.050 0.000 1.223 505 A CA -0.382 51.567 52.037 -0.146 0.000 0.666 505 A CB 0.673 19.790 19.000 0.194 0.000 1.316 505 A HN 0.619 nan 8.150 nan 0.000 0.468 506 D N -1.098 119.309 120.400 0.011 0.000 2.144 506 D HA 0.179 4.821 4.640 0.003 0.000 0.207 506 D C -0.297 175.906 176.300 -0.161 0.000 0.970 506 D CA 1.941 55.836 54.000 -0.175 0.000 0.853 506 D CB -0.071 40.480 40.800 -0.414 0.000 1.007 506 D HN 0.461 nan 8.370 nan 0.000 0.469 507 Y N -0.848 119.612 120.300 0.267 0.000 2.598 507 Y HA 0.583 5.135 4.550 0.003 0.000 0.340 507 Y C -0.088 175.961 175.900 0.249 0.000 1.038 507 Y CA -1.019 57.224 58.100 0.237 0.000 1.100 507 Y CB 2.264 40.832 38.460 0.180 0.000 1.281 507 Y HN -0.327 nan 8.280 nan 0.000 0.488 508 I N 0.723 121.508 120.570 0.357 0.000 2.569 508 I HA 0.114 4.286 4.170 0.003 0.000 0.290 508 I C -1.452 174.832 176.117 0.278 0.000 1.088 508 I CA -0.710 60.715 61.300 0.209 0.000 1.047 508 I CB 1.888 39.853 38.000 -0.057 0.000 1.237 508 I HN 0.651 nan 8.210 nan 0.000 0.421 509 W N 7.818 129.180 121.300 0.103 0.000 2.356 509 W HA 0.303 4.964 4.660 0.002 0.000 0.311 509 W C -1.276 175.341 176.519 0.164 0.000 1.328 509 W CA -0.090 57.325 57.345 0.116 0.000 1.251 509 W CB 0.481 29.991 29.460 0.083 0.000 1.280 509 W HN 0.303 nan 8.180 nan 0.000 0.524 510 F N 8.401 128.131 119.950 -0.366 0.000 2.610 510 F HA 0.156 4.684 4.527 0.003 0.000 0.355 510 F C 0.291 175.719 175.800 -0.619 0.000 1.140 510 F CA -1.076 56.730 58.000 -0.323 0.000 1.037 510 F CB 0.587 39.493 39.000 -0.156 0.000 1.287 510 F HN 0.431 nan 8.300 nan 0.000 0.457 511 N N 4.116 122.637 118.700 -0.298 0.000 2.721 511 N HA -0.217 4.525 4.740 0.003 0.000 0.249 511 N C 0.780 175.866 175.510 -0.707 0.000 1.072 511 N CA 1.522 54.321 53.050 -0.420 0.000 0.710 511 N CB -1.106 37.286 38.487 -0.158 0.000 0.993 511 N HN 1.178 nan 8.380 nan 0.000 0.547 512 G N -1.304 106.557 108.800 -1.565 0.000 2.213 512 G HA2 -0.273 3.689 3.960 0.003 0.000 0.236 512 G HA3 -0.273 3.689 3.960 0.003 0.000 0.236 512 G C -0.220 174.312 174.900 -0.614 0.000 0.991 512 G CA 0.399 45.011 45.100 -0.814 0.000 0.629 512 G HN 0.507 nan 8.290 nan 0.000 0.517 513 E N 0.410 120.204 120.200 -0.676 0.000 2.212 513 E HA 0.586 4.938 4.350 0.003 0.000 0.268 513 E C -0.039 176.406 176.600 -0.258 0.000 0.902 513 E CA -1.020 55.174 56.400 -0.343 0.000 0.779 513 E CB 1.045 30.595 29.700 -0.251 0.000 1.172 513 E HN 0.050 nan 8.360 nan 0.000 0.409 514 M N 3.001 122.539 119.600 -0.104 0.000 2.201 514 M HA 0.221 4.703 4.480 0.003 0.000 0.345 514 M C -0.651 175.678 176.300 0.048 0.000 1.352 514 M CA -0.309 54.982 55.300 -0.016 0.000 1.218 514 M CB 0.111 32.615 32.600 -0.159 0.000 1.512 514 M HN 0.246 nan 8.290 nan 0.000 0.447 515 V N 4.571 124.578 119.914 0.154 0.000 2.612 515 V HA 0.435 4.557 4.120 0.003 0.000 0.301 515 V C 0.757 177.048 176.094 0.328 0.000 1.046 515 V CA -0.989 61.428 62.300 0.195 0.000 0.946 515 V CB 1.942 33.856 31.823 0.152 0.000 1.003 515 V HN 0.699 nan 8.190 nan 0.000 0.459 516 R N 2.147 122.821 120.500 0.290 0.000 2.590 516 R HA 0.003 4.345 4.340 0.003 0.000 0.274 516 R C 1.077 177.507 176.300 0.216 0.000 1.061 516 R CA -0.237 56.002 56.100 0.231 0.000 1.081 516 R CB 0.436 30.816 30.300 0.132 0.000 0.984 516 R HN 0.910 nan 8.270 nan 0.000 0.448 517 W N 3.243 124.560 121.300 0.030 0.000 2.290 517 W HA -0.317 4.346 4.660 0.004 0.000 0.323 517 W C 0.873 177.399 176.519 0.012 0.000 1.260 517 W CA 2.285 59.642 57.345 0.019 0.000 1.266 517 W CB -0.001 29.442 29.460 -0.028 0.000 1.149 517 W HN 0.666 nan 8.180 nan 0.000 0.482 518 E N -0.207 120.192 120.200 0.332 0.000 2.204 518 E HA -0.186 4.166 4.350 0.003 0.000 0.195 518 E C 1.371 178.040 176.600 0.114 0.000 0.990 518 E CA 1.647 58.175 56.400 0.213 0.000 0.821 518 E CB -0.605 29.176 29.700 0.134 0.000 0.750 518 E HN 0.212 nan 8.360 nan 0.000 0.477 519 D N -0.061 120.401 120.400 0.104 0.000 2.349 519 D HA 0.104 4.746 4.640 0.003 0.000 0.214 519 D C -0.016 176.347 176.300 0.105 0.000 1.063 519 D CA 0.225 54.276 54.000 0.085 0.000 0.847 519 D CB 0.287 41.135 40.800 0.079 0.000 0.933 519 D HN 0.103 nan 8.370 nan 0.000 0.513 520 A N 1.377 124.242 122.820 0.075 0.000 3.037 520 A HA 0.187 4.509 4.320 0.003 0.000 0.272 520 A C 0.374 177.993 177.584 0.059 0.000 1.723 520 A CA -0.058 52.048 52.037 0.115 0.000 1.413 520 A CB -0.385 18.544 19.000 -0.118 0.000 1.112 520 A HN -0.082 nan 8.150 nan 0.000 0.606 521 K N -0.293 120.209 120.400 0.170 0.000 2.221 521 K HA 0.734 5.056 4.320 0.003 0.000 0.243 521 K C -0.922 175.804 176.600 0.210 0.000 0.968 521 K CA -0.627 55.724 56.287 0.107 0.000 0.846 521 K CB 2.575 35.115 32.500 0.067 0.000 1.141 521 K HN 0.235 nan 8.250 nan 0.000 0.434 522 V N 1.116 121.106 119.914 0.128 0.000 3.049 522 V HA 0.238 4.360 4.120 0.003 0.000 0.309 522 V C -1.229 174.951 176.094 0.142 0.000 1.148 522 V CA -0.759 61.661 62.300 0.201 0.000 0.990 522 V CB 1.873 33.826 31.823 0.217 0.000 1.039 522 V HN 0.859 nan 8.190 nan 0.000 0.430 523 H N 2.351 121.479 119.070 0.098 0.000 2.871 523 H HA 0.147 4.705 4.556 0.003 0.000 0.355 523 H C 0.790 176.153 175.328 0.058 0.000 1.092 523 H CA 1.482 57.570 56.048 0.065 0.000 1.420 523 H CB 1.647 31.447 29.762 0.064 0.000 1.400 523 H HN 0.420 nan 8.280 nan 0.000 0.604 524 V N 4.899 124.581 119.914 -0.387 0.000 3.141 524 V HA -0.121 4.001 4.120 0.003 0.000 0.265 524 V C 1.077 177.215 176.094 0.074 0.000 1.126 524 V CA 1.270 63.467 62.300 -0.171 0.000 1.141 524 V CB -0.400 31.284 31.823 -0.232 0.000 0.743 524 V HN 0.749 nan 8.190 nan 0.000 0.492 525 M N -0.241 119.488 119.600 0.215 0.000 2.475 525 M HA 0.266 4.748 4.480 0.003 0.000 0.261 525 M C 0.789 177.179 176.300 0.150 0.000 1.177 525 M CA 0.186 55.625 55.300 0.232 0.000 0.979 525 M CB -0.311 32.466 32.600 0.295 0.000 1.482 525 M HN 0.177 nan 8.290 nan 0.000 0.484 526 S N 0.351 116.179 115.700 0.212 0.000 2.533 526 S HA 0.001 4.473 4.470 0.003 0.000 0.282 526 S C 1.235 175.958 174.600 0.206 0.000 1.304 526 S CA -0.065 58.265 58.200 0.217 0.000 1.063 526 S CB 0.695 64.039 63.200 0.239 0.000 0.881 526 S HN 0.458 nan 8.310 nan 0.000 0.493 527 H N 3.843 122.976 119.070 0.105 0.000 2.292 527 H HA -0.243 4.316 4.556 0.004 0.000 0.292 527 H C 2.097 177.537 175.328 0.187 0.000 1.100 527 H CA 2.431 58.567 56.048 0.147 0.000 1.238 527 H CB -0.222 29.591 29.762 0.086 0.000 1.355 527 H HN 0.756 nan 8.280 nan 0.000 0.484 528 A N 0.152 123.139 122.820 0.277 0.000 2.024 528 A HA -0.140 4.182 4.320 0.003 0.000 0.220 528 A C 2.494 180.103 177.584 0.040 0.000 1.164 528 A CA 1.479 53.614 52.037 0.163 0.000 0.643 528 A CB -0.729 18.366 19.000 0.158 0.000 0.806 528 A HN 0.517 nan 8.150 nan 0.000 0.451 529 L N -1.890 119.354 121.223 0.034 0.000 2.217 529 L HA -0.123 4.219 4.340 0.003 0.000 0.211 529 L C 2.234 178.987 176.870 -0.195 0.000 1.107 529 L CA 1.203 56.001 54.840 -0.071 0.000 0.783 529 L CB -0.281 41.747 42.059 -0.051 0.000 0.919 529 L HN 0.506 nan 8.230 nan 0.000 0.442 530 H N -2.905 115.953 119.070 -0.354 0.000 2.553 530 H HA 0.052 4.610 4.556 0.004 0.000 0.276 530 H C 0.449 175.307 175.328 -0.783 0.000 0.979 530 H CA 0.800 56.453 56.048 -0.658 0.000 1.268 530 H CB 0.261 29.396 29.762 -1.046 0.000 1.450 530 H HN 0.241 nan 8.280 nan 0.000 0.527 531 Y N -1.276 119.000 120.300 -0.039 0.000 2.641 531 Y HA 0.336 4.890 4.550 0.006 0.000 0.248 531 Y C 1.500 177.410 175.900 0.017 0.000 1.170 531 Y CA -0.069 58.002 58.100 -0.049 0.000 1.201 531 Y CB 0.938 39.301 38.460 -0.160 0.000 1.232 531 Y HN 0.221 nan 8.280 nan 0.000 0.537 532 G N 1.367 110.232 108.800 0.108 0.000 2.212 532 G HA2 -0.362 3.600 3.960 0.003 0.000 0.267 532 G HA3 -0.362 3.600 3.960 0.003 0.000 0.267 532 G C 0.427 175.411 174.900 0.140 0.000 1.002 532 G CA 0.842 46.004 45.100 0.103 0.000 0.729 532 G HN 0.428 nan 8.290 nan 0.000 0.517 533 T N -0.808 113.864 114.554 0.197 0.000 4.219 533 T HA 0.568 4.920 4.350 0.003 0.000 0.263 533 T C 0.431 175.188 174.700 0.095 0.000 1.217 533 T CA 0.469 62.694 62.100 0.208 0.000 1.145 533 T CB 0.319 69.363 68.868 0.293 0.000 1.298 533 T HN 1.570 nan 8.240 nan 0.000 0.999 534 S N 0.429 116.238 115.700 0.182 0.000 2.579 534 S HA 0.779 5.251 4.470 0.003 0.000 0.272 534 S C -1.139 173.656 174.600 0.326 0.000 1.141 534 S CA -0.854 57.478 58.200 0.220 0.000 0.843 534 S CB 2.016 65.325 63.200 0.182 0.000 1.122 534 S HN 0.338 nan 8.310 nan 0.000 0.468 535 V N 2.697 122.823 119.914 0.352 0.000 2.709 535 V HA 0.825 4.947 4.120 0.003 0.000 0.308 535 V C -0.968 175.332 176.094 0.343 0.000 1.062 535 V CA -0.616 61.882 62.300 0.330 0.000 0.901 535 V CB 1.368 33.377 31.823 0.310 0.000 1.003 535 V HN 1.009 nan 8.190 nan 0.000 0.425 536 F N 2.074 122.085 119.950 0.101 0.000 2.692 536 F HA 0.943 5.472 4.527 0.003 0.000 0.320 536 F C -0.708 175.124 175.800 0.053 0.000 1.123 536 F CA -0.754 57.280 58.000 0.057 0.000 0.961 536 F CB 1.724 40.731 39.000 0.013 0.000 1.383 536 F HN 0.311 nan 8.300 nan 0.000 0.483 537 E N -0.236 120.037 120.200 0.123 0.000 2.433 537 E HA 0.597 4.948 4.350 0.003 0.000 0.273 537 E C -1.330 175.298 176.600 0.046 0.000 0.950 537 E CA -1.003 55.390 56.400 -0.012 0.000 0.796 537 E CB 2.073 31.772 29.700 -0.002 0.000 1.330 537 E HN 1.024 nan 8.360 nan 0.000 0.455 538 G N 1.243 109.984 108.800 -0.098 0.000 2.730 538 G HA2 0.647 4.609 3.960 0.003 0.000 0.291 538 G HA3 0.647 4.609 3.960 0.003 0.000 0.291 538 G C -0.612 173.948 174.900 -0.567 0.000 1.456 538 G CA -0.308 44.655 45.100 -0.228 0.000 0.996 538 G HN 0.244 nan 8.290 nan 0.000 0.528 539 I N 0.932 121.054 120.570 -0.748 0.000 2.740 539 I HA 0.615 4.787 4.170 0.003 0.000 0.303 539 I C -0.096 175.737 176.117 -0.473 0.000 1.044 539 I CA -1.125 59.780 61.300 -0.659 0.000 1.064 539 I CB 2.921 40.592 38.000 -0.549 0.000 1.249 539 I HN 0.269 nan 8.210 nan 0.000 0.433 540 R N 2.403 122.769 120.500 -0.224 0.000 2.621 540 R HA 0.572 4.914 4.340 0.003 0.000 0.292 540 R C -1.620 174.562 176.300 -0.197 0.000 0.969 540 R CA -0.445 55.520 56.100 -0.225 0.000 0.887 540 R CB 2.032 32.195 30.300 -0.229 0.000 1.180 540 R HN 0.771 nan 8.270 nan 0.000 0.450 541 C N 5.129 124.260 119.300 -0.281 0.000 2.303 541 C HA 0.595 5.057 4.460 0.003 0.000 0.326 541 C C -1.111 173.723 174.990 -0.260 0.000 1.285 541 C CA -0.463 58.463 59.018 -0.153 0.000 1.675 541 C CB -0.371 27.303 27.740 -0.109 0.000 2.289 541 C HN 0.780 nan 8.230 nan 0.000 0.512 542 Y N 2.826 123.051 120.300 -0.124 0.000 2.429 542 Y HA 0.387 4.939 4.550 0.003 0.000 0.342 542 Y C 0.219 176.073 175.900 -0.076 0.000 1.004 542 Y CA -0.364 57.593 58.100 -0.238 0.000 1.075 542 Y CB 1.033 39.020 38.460 -0.790 0.000 1.214 542 Y HN 0.644 nan 8.280 nan 0.000 0.455 543 D N 1.787 122.263 120.400 0.127 0.000 2.325 543 D HA 0.294 4.936 4.640 0.003 0.000 0.251 543 D C -0.334 176.076 176.300 0.183 0.000 1.196 543 D CA 0.084 54.160 54.000 0.127 0.000 0.866 543 D CB 0.649 41.506 40.800 0.095 0.000 1.101 543 D HN 0.551 nan 8.370 nan 0.000 0.476 544 S N 2.103 117.932 115.700 0.214 0.000 2.795 544 S HA 0.286 4.758 4.470 0.003 0.000 0.308 544 S C 1.181 175.922 174.600 0.234 0.000 1.098 544 S CA -0.480 57.903 58.200 0.304 0.000 0.934 544 S CB 0.485 63.940 63.200 0.426 0.000 1.300 544 S HN 0.666 nan 8.310 nan 0.000 0.566 545 H N -0.362 118.786 119.070 0.130 0.000 2.546 545 H HA 0.284 4.842 4.556 0.003 0.000 0.277 545 H C 0.926 176.300 175.328 0.077 0.000 1.004 545 H CA 0.926 57.026 56.048 0.087 0.000 1.231 545 H CB -0.313 29.489 29.762 0.066 0.000 1.382 545 H HN 0.646 nan 8.280 nan 0.000 0.580 546 K N 0.226 120.429 120.400 -0.328 0.000 2.646 546 K HA 0.430 4.752 4.320 0.003 0.000 0.206 546 K C 0.373 176.937 176.600 -0.059 0.000 1.069 546 K CA -0.199 55.942 56.287 -0.243 0.000 1.067 546 K CB 0.900 33.185 32.500 -0.360 0.000 0.807 546 K HN 0.376 nan 8.250 nan 0.000 0.482 547 G N 2.515 111.320 108.800 0.007 0.000 2.760 547 G HA2 -0.199 3.763 3.960 0.003 0.000 0.246 547 G HA3 -0.199 3.763 3.960 0.003 0.000 0.246 547 G C -2.778 172.170 174.900 0.081 0.000 1.359 547 G CA -0.777 44.352 45.100 0.047 0.000 0.861 547 G HN 0.160 nan 8.290 nan 0.000 0.541 548 P HA 0.368 nan 4.420 nan 0.000 0.263 548 P C -0.316 177.054 177.300 0.117 0.000 1.195 548 P CA 0.433 63.589 63.100 0.093 0.000 0.762 548 P CB 1.440 33.180 31.700 0.066 0.000 0.799 549 V N 5.015 125.029 119.914 0.167 0.000 2.760 549 V HA 0.255 4.377 4.120 0.003 0.000 0.309 549 V C -0.706 175.537 176.094 0.249 0.000 1.077 549 V CA -0.928 61.502 62.300 0.218 0.000 0.910 549 V CB 2.699 34.697 31.823 0.291 0.000 1.008 549 V HN 0.193 nan 8.190 nan 0.000 0.424 550 V N 7.060 127.099 119.914 0.209 0.000 2.406 550 V HA 0.327 4.449 4.120 0.003 0.000 0.272 550 V C -0.033 176.254 176.094 0.322 0.000 1.043 550 V CA -0.366 62.025 62.300 0.152 0.000 0.915 550 V CB 1.089 32.848 31.823 -0.107 0.000 0.988 550 V HN 0.744 nan 8.190 nan 0.000 0.466 551 F N 6.341 126.452 119.950 0.268 0.000 2.506 551 F HA 0.347 4.877 4.527 0.004 0.000 0.371 551 F C 1.295 177.258 175.800 0.273 0.000 1.078 551 F CA -0.639 57.568 58.000 0.345 0.000 1.195 551 F CB -0.191 39.095 39.000 0.476 0.000 1.099 551 F HN 0.607 nan 8.300 nan 0.000 0.548 552 R N 4.364 124.639 120.500 -0.374 0.000 3.158 552 R HA -0.325 4.017 4.340 0.003 0.000 0.244 552 R C 1.135 177.474 176.300 0.065 0.000 0.900 552 R CA 1.086 56.992 56.100 -0.323 0.000 0.618 552 R CB -2.129 27.683 30.300 -0.813 0.000 1.061 552 R HN 0.934 nan 8.270 nan 0.000 0.471 553 H N 0.777 119.878 119.070 0.051 0.000 2.267 553 H HA -0.156 4.402 4.556 0.003 0.000 0.297 553 H C 2.402 177.764 175.328 0.058 0.000 1.080 553 H CA 1.862 57.958 56.048 0.080 0.000 1.278 553 H CB 0.184 29.982 29.762 0.061 0.000 1.365 553 H HN 0.422 nan 8.280 nan 0.000 0.489 554 R N 0.583 121.164 120.500 0.136 0.000 2.105 554 R HA -0.172 4.170 4.340 0.003 0.000 0.239 554 R C 2.024 178.344 176.300 0.034 0.000 1.135 554 R CA 2.023 58.141 56.100 0.028 0.000 0.967 554 R CB -0.003 30.294 30.300 -0.005 0.000 0.861 554 R HN 0.418 nan 8.270 nan 0.000 0.442 555 E N -0.767 119.431 120.200 -0.005 0.000 2.085 555 E HA -0.197 4.155 4.350 0.003 0.000 0.194 555 E C 1.851 178.390 176.600 -0.102 0.000 0.994 555 E CA 1.897 58.240 56.400 -0.096 0.000 0.801 555 E CB -0.176 29.390 29.700 -0.223 0.000 0.743 555 E HN 0.565 nan 8.360 nan 0.000 0.453 556 H N -1.072 117.994 119.070 -0.006 0.000 2.389 556 H HA -0.022 4.536 4.556 0.003 0.000 0.299 556 H C 1.680 177.028 175.328 0.032 0.000 1.081 556 H CA 1.233 57.281 56.048 0.001 0.000 1.345 556 H CB 0.164 29.925 29.762 -0.002 0.000 1.393 556 H HN 0.077 nan 8.280 nan 0.000 0.520 557 M N 0.053 119.766 119.600 0.189 0.000 2.229 557 M HA -0.123 4.359 4.480 0.003 0.000 0.264 557 M C 2.202 178.603 176.300 0.168 0.000 1.063 557 M CA 1.202 56.599 55.300 0.161 0.000 1.114 557 M CB -0.614 32.063 32.600 0.127 0.000 1.387 557 M HN 0.284 nan 8.290 nan 0.000 0.420 558 Q N 0.590 120.447 119.800 0.095 0.000 2.167 558 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 558 Q C 2.058 178.103 176.000 0.076 0.000 0.970 558 Q CA 1.634 57.478 55.803 0.069 0.000 0.855 558 Q CB -0.275 28.466 28.738 0.006 0.000 0.911 558 Q HN 0.428 nan 8.270 nan 0.000 0.438 559 R N -0.676 119.848 120.500 0.041 0.000 2.115 559 R HA 0.030 4.372 4.340 0.003 0.000 0.226 559 R C 2.157 178.481 176.300 0.040 0.000 1.100 559 R CA 0.749 56.855 56.100 0.011 0.000 0.980 559 R CB -0.197 30.082 30.300 -0.035 0.000 0.875 559 R HN 0.389 nan 8.270 nan 0.000 0.445 560 L N -0.131 121.134 121.223 0.071 0.000 2.046 560 L HA -0.202 4.140 4.340 0.003 0.000 0.208 560 L C 1.732 178.616 176.870 0.024 0.000 1.077 560 L CA 1.694 56.562 54.840 0.046 0.000 0.747 560 L CB -0.215 41.870 42.059 0.044 0.000 0.896 560 L HN 0.353 nan 8.230 nan 0.000 0.432 561 H N -0.681 118.415 119.070 0.043 0.000 2.395 561 H HA -0.147 4.411 4.556 0.002 0.000 0.299 561 H C 1.848 177.193 175.328 0.028 0.000 1.070 561 H CA 1.604 57.677 56.048 0.042 0.000 1.356 561 H CB 0.190 29.966 29.762 0.024 0.000 1.401 561 H HN 0.304 nan 8.280 nan 0.000 0.524 562 D N -0.567 119.905 120.400 0.120 0.000 2.144 562 D HA -0.096 4.546 4.640 0.003 0.000 0.200 562 D C 2.141 178.454 176.300 0.021 0.000 0.978 562 D CA 1.062 55.089 54.000 0.046 0.000 0.833 562 D CB -0.164 40.639 40.800 0.005 0.000 0.961 562 D HN 0.239 nan 8.370 nan 0.000 0.470 563 S N 0.470 116.192 115.700 0.037 0.000 2.383 563 S HA -0.079 4.393 4.470 0.003 0.000 0.227 563 S C 2.081 176.742 174.600 0.103 0.000 1.026 563 S CA 0.986 59.224 58.200 0.065 0.000 0.981 563 S CB -0.070 63.176 63.200 0.077 0.000 0.818 563 S HN 0.350 nan 8.310 nan 0.000 0.472 564 A N 1.602 124.480 122.820 0.097 0.000 1.968 564 A HA -0.027 4.295 4.320 0.003 0.000 0.217 564 A C 1.992 179.589 177.584 0.022 0.000 1.169 564 A CA 1.532 53.638 52.037 0.116 0.000 0.638 564 A CB -0.413 18.674 19.000 0.144 0.000 0.812 564 A HN 0.464 nan 8.150 nan 0.000 0.446 565 K N 0.004 120.418 120.400 0.024 0.000 2.057 565 K HA -0.064 4.258 4.320 0.003 0.000 0.207 565 K C 1.699 178.253 176.600 -0.076 0.000 1.049 565 K CA 1.540 57.826 56.287 -0.002 0.000 0.931 565 K CB -0.320 32.191 32.500 0.017 0.000 0.714 565 K HN 0.481 nan 8.250 nan 0.000 0.440 566 I N 0.012 120.507 120.570 -0.125 0.000 2.286 566 I HA -0.264 3.908 4.170 0.003 0.000 0.248 566 I C 1.425 177.305 176.117 -0.395 0.000 1.115 566 I CA 1.321 62.469 61.300 -0.253 0.000 1.392 566 I CB -0.140 37.672 38.000 -0.313 0.000 1.065 566 I HN 0.214 nan 8.210 nan 0.000 0.418 567 Y N 0.287 120.388 120.300 -0.332 0.000 2.466 567 Y HA 0.150 4.702 4.550 0.003 0.000 0.272 567 Y C 0.818 176.430 175.900 -0.480 0.000 1.169 567 Y CA -0.083 57.687 58.100 -0.550 0.000 1.285 567 Y CB 0.194 37.969 38.460 -1.142 0.000 1.078 567 Y HN 0.020 nan 8.280 nan 0.000 0.523 568 R N -1.239 119.168 120.500 -0.155 0.000 3.776 568 R HA -0.181 4.161 4.340 0.003 0.000 0.312 568 R C -1.254 175.146 176.300 0.167 0.000 1.181 568 R CA 0.078 56.180 56.100 0.003 0.000 0.836 568 R CB -2.531 27.792 30.300 0.039 0.000 1.324 568 R HN 0.053 nan 8.270 nan 0.000 0.501 569 F N 2.550 122.585 119.950 0.142 0.000 2.472 569 F HA 0.222 4.750 4.527 0.002 0.000 0.364 569 F C -1.088 174.712 175.800 -0.001 0.000 1.090 569 F CA -2.968 55.101 58.000 0.116 0.000 1.188 569 F CB 0.046 39.129 39.000 0.137 0.000 1.105 569 F HN -0.114 nan 8.300 nan 0.000 0.536 570 P HA 0.127 nan 4.420 nan 0.000 0.271 570 P C -0.773 176.520 177.300 -0.011 0.000 1.233 570 P CA 0.054 63.124 63.100 -0.050 0.000 0.764 570 P CB 1.244 32.794 31.700 -0.248 0.000 0.825 571 V N 3.668 123.599 119.914 0.027 0.000 2.378 571 V HA 0.094 4.216 4.120 0.003 0.000 0.288 571 V C 1.642 177.777 176.094 0.069 0.000 1.016 571 V CA -0.079 62.237 62.300 0.027 0.000 0.840 571 V CB 1.135 32.931 31.823 -0.046 0.000 0.994 571 V HN 0.640 nan 8.190 nan 0.000 0.431 572 S N 3.236 118.967 115.700 0.053 0.000 2.461 572 S HA 0.031 4.503 4.470 0.003 0.000 0.228 572 S C 0.658 175.321 174.600 0.104 0.000 1.005 572 S CA -0.021 58.216 58.200 0.062 0.000 0.942 572 S CB -0.075 63.146 63.200 0.034 0.000 0.776 572 S HN 0.738 nan 8.310 nan 0.000 0.514 573 Q N 2.683 122.569 119.800 0.144 0.000 2.259 573 Q HA 0.561 4.903 4.340 0.003 0.000 0.249 573 Q C 0.193 176.321 176.000 0.214 0.000 0.914 573 Q CA -0.255 55.649 55.803 0.167 0.000 0.904 573 Q CB 1.427 30.277 28.738 0.188 0.000 1.213 573 Q HN 0.474 nan 8.270 nan 0.000 0.428 574 S N 1.297 117.069 115.700 0.120 0.000 2.645 574 S HA 0.307 4.779 4.470 0.003 0.000 0.266 574 S C 1.019 175.642 174.600 0.038 0.000 1.258 574 S CA -0.614 57.606 58.200 0.034 0.000 0.990 574 S CB 0.449 63.639 63.200 -0.017 0.000 0.967 574 S HN 0.652 nan 8.310 nan 0.000 0.556 575 I N 0.668 121.175 120.570 -0.104 0.000 2.208 575 I HA -0.183 3.989 4.170 0.003 0.000 0.245 575 I C 1.947 178.028 176.117 -0.060 0.000 1.097 575 I CA 1.489 62.754 61.300 -0.059 0.000 1.363 575 I CB -0.427 37.492 38.000 -0.136 0.000 1.051 575 I HN 0.689 nan 8.210 nan 0.000 0.413 576 D N 0.593 120.950 120.400 -0.072 0.000 2.144 576 D HA -0.166 4.475 4.640 0.003 0.000 0.200 576 D C 2.037 178.293 176.300 -0.073 0.000 0.978 576 D CA 1.156 55.108 54.000 -0.080 0.000 0.833 576 D CB -0.129 40.635 40.800 -0.060 0.000 0.961 576 D HN 0.451 nan 8.370 nan 0.000 0.470 577 E N 0.493 120.670 120.200 -0.039 0.000 2.077 577 E HA -0.119 4.233 4.350 0.003 0.000 0.193 577 E C 2.433 178.963 176.600 -0.116 0.000 0.989 577 E CA 0.482 56.863 56.400 -0.031 0.000 0.800 577 E CB -0.051 29.670 29.700 0.034 0.000 0.746 577 E HN 0.263 nan 8.360 nan 0.000 0.452 578 L N 0.251 121.408 121.223 -0.110 0.000 2.093 578 L HA -0.173 4.169 4.340 0.003 0.000 0.208 578 L C 2.567 179.329 176.870 -0.179 0.000 1.085 578 L CA 0.864 55.587 54.840 -0.195 0.000 0.755 578 L CB -0.272 41.753 42.059 -0.057 0.000 0.904 578 L HN 0.223 nan 8.230 nan 0.000 0.435 579 M N -0.734 118.768 119.600 -0.164 0.000 2.132 579 M HA -0.195 4.287 4.480 0.003 0.000 0.263 579 M C 2.243 178.458 176.300 -0.141 0.000 1.065 579 M CA 1.522 56.659 55.300 -0.272 0.000 1.122 579 M CB -0.324 31.989 32.600 -0.478 0.000 1.365 579 M HN 0.137 nan 8.290 nan 0.000 0.411 580 E N 1.008 121.129 120.200 -0.131 0.000 2.072 580 E HA -0.113 4.239 4.350 0.003 0.000 0.191 580 E C 1.828 178.361 176.600 -0.111 0.000 0.985 580 E CA 1.841 58.192 56.400 -0.081 0.000 0.801 580 E CB -0.169 29.498 29.700 -0.055 0.000 0.750 580 E HN 0.373 nan 8.360 nan 0.000 0.452 581 A N 0.184 122.848 122.820 -0.260 0.000 1.933 581 A HA -0.196 4.126 4.320 0.003 0.000 0.218 581 A C 2.634 179.999 177.584 -0.365 0.000 1.175 581 A CA 1.483 53.204 52.037 -0.527 0.000 0.628 581 A CB -1.322 16.880 19.000 -1.330 0.000 0.814 581 A HN 0.553 nan 8.150 nan 0.000 0.444 582 C N -0.249 118.926 119.300 -0.209 0.000 2.453 582 C HA -0.073 4.389 4.460 0.003 0.000 0.277 582 C C 2.897 177.885 174.990 -0.004 0.000 1.262 582 C CA 1.318 60.294 59.018 -0.069 0.000 1.718 582 C CB -1.269 26.532 27.740 0.102 0.000 2.031 582 C HN 0.659 nan 8.230 nan 0.000 0.480 583 R N 0.485 121.023 120.500 0.063 0.000 2.081 583 R HA -0.113 4.229 4.340 0.003 0.000 0.235 583 R C 1.861 178.184 176.300 0.039 0.000 1.131 583 R CA 1.893 58.032 56.100 0.065 0.000 0.960 583 R CB -0.514 29.834 30.300 0.081 0.000 0.856 583 R HN 0.559 nan 8.270 nan 0.000 0.436 584 D N 0.274 120.686 120.400 0.020 0.000 2.123 584 D HA -0.121 4.521 4.640 0.003 0.000 0.196 584 D C 1.973 178.317 176.300 0.073 0.000 0.992 584 D CA 1.069 55.095 54.000 0.043 0.000 0.833 584 D CB -0.122 40.709 40.800 0.051 0.000 0.954 584 D HN -0.008 nan 8.370 nan 0.000 0.455 585 V N 1.142 121.099 119.914 0.072 0.000 2.343 585 V HA -0.226 3.896 4.120 0.003 0.000 0.247 585 V C 2.542 178.710 176.094 0.125 0.000 1.051 585 V CA 1.145 63.523 62.300 0.130 0.000 1.036 585 V CB -0.328 31.563 31.823 0.113 0.000 0.654 585 V HN 0.205 nan 8.190 nan 0.000 0.451 586 I N -0.564 120.050 120.570 0.073 0.000 2.179 586 I HA -0.238 3.934 4.170 0.003 0.000 0.242 586 I C 2.792 178.959 176.117 0.083 0.000 1.088 586 I CA 1.616 62.954 61.300 0.064 0.000 1.357 586 I CB -0.407 37.608 38.000 0.025 0.000 1.051 586 I HN 0.227 nan 8.210 nan 0.000 0.409 587 R N 0.666 121.213 120.500 0.078 0.000 2.070 587 R HA -0.183 4.159 4.340 0.003 0.000 0.233 587 R C 2.321 178.684 176.300 0.106 0.000 1.137 587 R CA 1.263 57.411 56.100 0.079 0.000 0.945 587 R CB -0.352 29.987 30.300 0.065 0.000 0.845 587 R HN 0.055 nan 8.270 nan 0.000 0.430 588 K N 0.675 121.148 120.400 0.123 0.000 2.160 588 K HA -0.087 4.235 4.320 0.003 0.000 0.206 588 K C 1.282 178.059 176.600 0.295 0.000 1.047 588 K CA 1.315 57.705 56.287 0.172 0.000 0.930 588 K CB -0.023 32.547 32.500 0.118 0.000 0.720 588 K HN 0.181 nan 8.250 nan 0.000 0.450 589 N N 0.149 118.995 118.700 0.243 0.000 2.280 589 N HA 0.019 4.761 4.740 0.003 0.000 0.192 589 N C -0.653 174.935 175.510 0.131 0.000 1.109 589 N CA 0.152 53.328 53.050 0.210 0.000 0.855 589 N CB 0.311 38.924 38.487 0.209 0.000 0.974 589 N HN 0.158 nan 8.380 nan 0.000 0.482 590 N N 0.522 119.292 118.700 0.116 0.000 2.740 590 N HA -0.156 4.586 4.740 0.003 0.000 0.248 590 N C -1.253 174.297 175.510 0.068 0.000 1.062 590 N CA 0.384 53.483 53.050 0.083 0.000 0.704 590 N CB -1.176 37.355 38.487 0.074 0.000 0.968 590 N HN 0.277 nan 8.380 nan 0.000 0.547 591 L N -0.408 120.856 121.223 0.069 0.000 2.307 591 L HA 0.379 4.721 4.340 0.003 0.000 0.282 591 L C 1.801 178.696 176.870 0.042 0.000 1.051 591 L CA -0.265 54.607 54.840 0.053 0.000 0.804 591 L CB 1.306 43.396 42.059 0.052 0.000 1.197 591 L HN 0.262 nan 8.230 nan 0.000 0.431 592 T N -3.251 111.324 114.554 0.036 0.000 3.023 592 T HA 0.105 4.457 4.350 0.003 0.000 0.249 592 T C 0.550 175.264 174.700 0.023 0.000 1.050 592 T CA 0.259 62.382 62.100 0.038 0.000 1.088 592 T CB 0.255 69.149 68.868 0.043 0.000 0.946 592 T HN 0.560 nan 8.240 nan 0.000 0.480 593 S N 0.088 115.791 115.700 0.004 0.000 2.572 593 S HA 0.854 5.326 4.470 0.003 0.000 0.274 593 S C -0.839 173.732 174.600 -0.049 0.000 1.150 593 S CA -0.395 57.779 58.200 -0.043 0.000 0.944 593 S CB 1.934 65.111 63.200 -0.037 0.000 1.071 593 S HN 1.001 nan 8.310 nan 0.000 0.479 594 A N 1.569 124.326 122.820 -0.104 0.000 2.536 594 A HA 0.750 5.072 4.320 0.003 0.000 0.293 594 A C -2.329 175.173 177.584 -0.137 0.000 1.119 594 A CA -0.825 51.158 52.037 -0.090 0.000 0.654 594 A CB 0.542 19.496 19.000 -0.076 0.000 1.291 594 A HN 1.517 nan 8.150 nan 0.000 0.439 595 Y N 0.682 120.766 120.300 -0.360 0.000 2.334 595 Y HA 0.664 5.216 4.550 0.003 0.000 0.336 595 Y C -0.937 174.635 175.900 -0.546 0.000 0.960 595 Y CA -0.775 57.090 58.100 -0.393 0.000 1.164 595 Y CB 0.731 39.014 38.460 -0.294 0.000 1.155 595 Y HN 0.516 nan 8.280 nan 0.000 0.478 596 I N 5.956 126.103 120.570 -0.706 0.000 2.440 596 I HA 0.431 4.603 4.170 0.003 0.000 0.294 596 I C -0.367 175.382 176.117 -0.613 0.000 0.995 596 I CA -0.514 60.474 61.300 -0.519 0.000 1.306 596 I CB 1.396 39.177 38.000 -0.365 0.000 1.407 596 I HN 0.497 nan 8.210 nan 0.000 0.501 597 R N 6.355 126.694 120.500 -0.268 0.000 2.487 597 R HA 0.524 4.866 4.340 0.003 0.000 0.288 597 R C -2.918 173.379 176.300 -0.005 0.000 1.394 597 R CA -2.099 53.938 56.100 -0.106 0.000 1.155 597 R CB 0.792 31.154 30.300 0.102 0.000 1.156 597 R HN 0.228 nan 8.270 nan 0.000 0.553 598 P HA 0.216 nan 4.420 nan 0.000 0.281 598 P C -1.143 176.236 177.300 0.133 0.000 1.252 598 P CA -0.348 62.784 63.100 0.053 0.000 0.778 598 P CB 1.005 32.720 31.700 0.024 0.000 0.895 599 L N 4.789 126.103 121.223 0.152 0.000 2.438 599 L HA 0.525 4.867 4.340 0.003 0.000 0.270 599 L C -1.222 175.808 176.870 0.268 0.000 0.972 599 L CA -0.682 54.283 54.840 0.210 0.000 0.831 599 L CB 1.352 43.486 42.059 0.124 0.000 1.273 599 L HN 0.313 nan 8.230 nan 0.000 0.405 600 I N 5.603 126.327 120.570 0.255 0.000 2.382 600 I HA 0.408 4.580 4.170 0.003 0.000 0.286 600 I C -0.790 175.458 176.117 0.219 0.000 1.002 600 I CA -0.556 60.847 61.300 0.172 0.000 1.135 600 I CB 1.367 39.435 38.000 0.113 0.000 1.288 600 I HN 0.411 nan 8.210 nan 0.000 0.448 601 F N 4.536 124.461 119.950 -0.042 0.000 2.613 601 F HA 0.720 5.250 4.527 0.004 0.000 0.314 601 F C -0.956 174.756 175.800 -0.146 0.000 1.075 601 F CA -1.299 56.637 58.000 -0.108 0.000 0.945 601 F CB 0.895 39.859 39.000 -0.059 0.000 1.310 601 F HN -0.081 nan 8.300 nan 0.000 0.467 602 V N 3.010 122.874 119.914 -0.083 0.000 2.427 602 V HA 0.472 4.594 4.120 0.003 0.000 0.268 602 V C 0.818 176.972 176.094 0.100 0.000 1.046 602 V CA 0.329 62.540 62.300 -0.149 0.000 0.970 602 V CB 0.070 31.703 31.823 -0.317 0.000 1.001 602 V HN 1.101 nan 8.190 nan 0.000 0.476 603 G N 3.039 111.847 108.800 0.013 0.000 2.735 603 G HA2 0.057 4.019 3.960 0.003 0.000 0.192 603 G HA3 0.057 4.019 3.960 0.003 0.000 0.192 603 G C 0.099 175.084 174.900 0.143 0.000 1.547 603 G CA -0.283 44.913 45.100 0.160 0.000 1.080 603 G HN 0.632 nan 8.290 nan 0.000 0.569 604 D N 0.730 121.202 120.400 0.121 0.000 2.541 604 D HA 0.193 4.835 4.640 0.003 0.000 0.231 604 D C 0.974 177.287 176.300 0.021 0.000 1.163 604 D CA -0.136 53.909 54.000 0.076 0.000 1.077 604 D CB -0.362 40.460 40.800 0.038 0.000 1.110 604 D HN 0.248 nan 8.370 nan 0.000 0.499 605 V N 0.345 120.271 119.914 0.020 0.000 3.770 605 V HA 0.880 5.002 4.120 0.003 0.000 0.288 605 V C 1.225 177.324 176.094 0.008 0.000 1.291 605 V CA -0.425 61.861 62.300 -0.024 0.000 0.948 605 V CB 0.178 31.919 31.823 -0.137 0.000 1.269 605 V HN 0.254 nan 8.190 nan 0.000 0.469 606 G N -0.973 107.825 108.800 -0.004 0.000 2.631 606 G HA2 0.332 4.294 3.960 0.003 0.000 0.271 606 G HA3 0.332 4.294 3.960 0.003 0.000 0.271 606 G C 0.270 175.227 174.900 0.094 0.000 1.302 606 G CA -0.485 44.630 45.100 0.025 0.000 1.002 606 G HN 0.612 nan 8.290 nan 0.000 0.519 607 M N 0.631 120.272 119.600 0.069 0.000 2.428 607 M HA 0.168 4.650 4.480 0.003 0.000 0.239 607 M C 1.362 177.733 176.300 0.119 0.000 1.121 607 M CA -0.233 55.128 55.300 0.101 0.000 1.019 607 M CB -0.052 32.569 32.600 0.036 0.000 1.485 607 M HN 0.487 nan 8.290 nan 0.000 0.484 608 G N 0.074 108.910 108.800 0.060 0.000 2.467 608 G HA2 0.352 4.314 3.960 0.003 0.000 0.257 608 G HA3 0.352 4.314 3.960 0.003 0.000 0.257 608 G C 1.005 175.857 174.900 -0.079 0.000 1.227 608 G CA -0.583 44.510 45.100 -0.012 0.000 0.835 608 G HN 0.080 nan 8.290 nan 0.000 0.556 609 V N 2.392 122.157 119.914 -0.249 0.000 2.324 609 V HA -0.172 3.950 4.120 0.003 0.000 0.250 609 V C 1.228 177.261 176.094 -0.101 0.000 1.060 609 V CA 1.638 63.693 62.300 -0.408 0.000 1.042 609 V CB -0.800 30.843 31.823 -0.301 0.000 0.650 609 V HN 0.652 nan 8.190 nan 0.000 0.450 610 N N 0.677 119.331 118.700 -0.078 0.000 2.422 610 N HA 0.360 5.102 4.740 0.003 0.000 0.264 610 N C -2.708 172.705 175.510 -0.161 0.000 1.063 610 N CA -1.079 51.927 53.050 -0.074 0.000 0.959 610 N CB 0.867 39.338 38.487 -0.025 0.000 1.087 610 N HN 0.264 nan 8.380 nan 0.000 0.483 611 P HA 0.131 nan 4.420 nan 0.000 0.272 611 P C -2.427 174.733 177.300 -0.234 0.000 1.223 611 P CA -0.930 61.831 63.100 -0.565 0.000 0.784 611 P CB 0.044 30.887 31.700 -1.429 0.000 0.923 612 P HA 0.112 nan 4.420 nan 0.000 0.271 612 P C -0.635 176.762 177.300 0.162 0.000 1.216 612 P CA -0.184 62.928 63.100 0.021 0.000 0.776 612 P CB 0.486 32.191 31.700 0.009 0.000 0.881 613 A N 2.319 125.216 122.820 0.129 0.000 2.565 613 A HA 0.378 4.700 4.320 0.003 0.000 0.237 613 A C 1.498 179.148 177.584 0.109 0.000 1.053 613 A CA 0.834 52.951 52.037 0.133 0.000 0.755 613 A CB -1.329 17.714 19.000 0.071 0.000 0.980 613 A HN 0.971 nan 8.150 nan 0.000 0.506 614 G N 0.557 109.394 108.800 0.063 0.000 2.175 614 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 614 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 614 G C 0.133 175.038 174.900 0.009 0.000 0.982 614 G CA 0.639 45.743 45.100 0.007 0.000 0.641 614 G HN 2.107 nan 8.290 nan 0.000 0.527 615 Y N 1.521 121.805 120.300 -0.026 0.000 2.296 615 Y HA 0.677 5.228 4.550 0.001 0.000 0.343 615 Y C 0.504 176.378 175.900 -0.043 0.000 1.292 615 Y CA -0.501 57.573 58.100 -0.045 0.000 1.490 615 Y CB 0.876 39.295 38.460 -0.069 0.000 1.359 615 Y HN 0.741 nan 8.280 nan 0.000 0.599 616 S N 0.156 115.838 115.700 -0.030 0.000 2.569 616 S HA 0.647 5.119 4.470 0.003 0.000 0.280 616 S C -0.621 173.969 174.600 -0.017 0.000 1.111 616 S CA -0.431 57.688 58.200 -0.135 0.000 0.887 616 S CB 1.251 64.400 63.200 -0.086 0.000 1.095 616 S HN 1.117 nan 8.310 nan 0.000 0.476 617 T N -0.369 114.136 114.554 -0.082 0.000 2.918 617 T HA 0.544 4.896 4.350 0.003 0.000 0.283 617 T C -0.855 173.711 174.700 -0.223 0.000 1.001 617 T CA -0.703 61.314 62.100 -0.138 0.000 1.041 617 T CB 0.639 69.425 68.868 -0.137 0.000 1.028 617 T HN 0.602 nan 8.240 nan 0.000 0.511 618 D N 0.836 120.941 120.400 -0.492 0.000 2.175 618 D HA 0.531 5.173 4.640 0.003 0.000 0.248 618 D C -0.537 175.479 176.300 -0.474 0.000 1.047 618 D CA -0.249 53.428 54.000 -0.539 0.000 0.883 618 D CB 2.047 42.287 40.800 -0.933 0.000 1.180 618 D HN 0.379 nan 8.370 nan 0.000 0.438 619 V N 3.055 122.919 119.914 -0.083 0.000 2.680 619 V HA 0.492 4.614 4.120 0.003 0.000 0.309 619 V C -0.156 176.085 176.094 0.244 0.000 1.052 619 V CA -0.772 61.607 62.300 0.131 0.000 0.908 619 V CB 2.363 34.354 31.823 0.281 0.000 1.001 619 V HN 0.402 nan 8.190 nan 0.000 0.431 620 I N 4.570 125.296 120.570 0.259 0.000 2.769 620 I HA 0.561 4.733 4.170 0.003 0.000 0.298 620 I C -0.793 175.457 176.117 0.223 0.000 1.128 620 I CA -0.522 60.892 61.300 0.191 0.000 1.031 620 I CB 2.338 40.317 38.000 -0.035 0.000 1.235 620 I HN 0.502 nan 8.210 nan 0.000 0.423 621 I N 4.312 125.037 120.570 0.259 0.000 2.503 621 I HA 0.511 4.683 4.170 0.003 0.000 0.282 621 I C -0.260 175.933 176.117 0.127 0.000 1.059 621 I CA -0.462 60.924 61.300 0.144 0.000 1.081 621 I CB 1.984 40.020 38.000 0.060 0.000 1.210 621 I HN 0.607 nan 8.210 nan 0.000 0.450 622 A N 4.970 127.835 122.820 0.075 0.000 2.342 622 A HA 0.959 5.281 4.320 0.003 0.000 0.323 622 A C -0.585 177.109 177.584 0.183 0.000 1.125 622 A CA -0.470 51.646 52.037 0.131 0.000 0.785 622 A CB 1.514 20.538 19.000 0.040 0.000 1.221 622 A HN 0.761 nan 8.150 nan 0.000 0.463 623 A N 1.558 124.532 122.820 0.257 0.000 2.386 623 A HA 0.976 5.298 4.320 0.003 0.000 0.311 623 A C -0.845 176.918 177.584 0.298 0.000 1.068 623 A CA -0.537 51.554 52.037 0.090 0.000 0.743 623 A CB 0.669 19.688 19.000 0.032 0.000 1.258 623 A HN 1.905 nan 8.150 nan 0.000 0.429 624 F N -0.362 119.674 119.950 0.143 0.000 2.725 624 F HA 0.686 5.215 4.527 0.003 0.000 0.309 624 F C -3.212 172.652 175.800 0.105 0.000 1.132 624 F CA -2.292 55.767 58.000 0.100 0.000 0.957 624 F CB 1.195 40.236 39.000 0.069 0.000 1.286 624 F HN 0.317 nan 8.300 nan 0.000 0.440 625 P HA 0.097 nan 4.420 nan 0.000 0.271 625 P C -1.444 176.074 177.300 0.363 0.000 1.220 625 P CA 0.514 63.726 63.100 0.187 0.000 0.768 625 P CB 0.890 32.671 31.700 0.135 0.000 0.848 626 W N 3.318 124.664 121.300 0.077 0.000 2.957 626 W HA 0.512 5.174 4.660 0.003 0.000 0.336 626 W C -0.057 176.483 176.519 0.034 0.000 1.087 626 W CA -0.356 57.044 57.345 0.091 0.000 1.235 626 W CB 2.221 31.705 29.460 0.041 0.000 1.399 626 W HN 0.521 nan 8.180 nan 0.000 0.480 627 G N 1.862 110.735 108.800 0.122 0.000 2.485 627 G HA2 0.464 4.426 3.960 0.003 0.000 0.260 627 G HA3 0.464 4.426 3.960 0.003 0.000 0.260 627 G C -0.580 174.220 174.900 -0.167 0.000 1.459 627 G CA -0.260 44.826 45.100 -0.023 0.000 1.060 627 G HN 0.763 nan 8.290 nan 0.000 0.546 628 A N -1.439 121.312 122.820 -0.114 0.000 2.454 628 A HA 0.347 4.669 4.320 0.003 0.000 0.260 628 A C 0.763 178.228 177.584 -0.199 0.000 1.106 628 A CA -0.275 51.700 52.037 -0.104 0.000 0.780 628 A CB 0.044 19.024 19.000 -0.035 0.000 1.044 628 A HN 0.714 nan 8.150 nan 0.000 0.498 629 Y N 2.726 122.804 120.300 -0.369 0.000 2.207 629 Y HA -0.165 4.387 4.550 0.004 0.000 0.287 629 Y C 1.417 177.184 175.900 -0.222 0.000 1.156 629 Y CA 2.280 60.119 58.100 -0.435 0.000 1.182 629 Y CB 0.023 38.247 38.460 -0.393 0.000 0.979 629 Y HN 0.583 nan 8.280 nan 0.000 0.521 630 L N -0.485 120.662 121.223 -0.127 0.000 2.607 630 L HA 0.347 4.689 4.340 0.003 0.000 0.228 630 L C 0.674 177.480 176.870 -0.106 0.000 1.123 630 L CA 0.294 55.054 54.840 -0.134 0.000 0.890 630 L CB -0.261 41.800 42.059 0.003 0.000 1.103 630 L HN 0.335 nan 8.230 nan 0.000 0.468 631 G N -1.513 107.222 108.800 -0.108 0.000 2.340 631 G HA2 0.131 4.093 3.960 0.003 0.000 0.527 631 G HA3 0.131 4.093 3.960 0.003 0.000 0.527 631 G C 0.176 175.047 174.900 -0.048 0.000 1.381 631 G CA -0.372 44.683 45.100 -0.075 0.000 1.001 631 G HN -0.104 nan 8.290 nan 0.000 0.626 632 A N -0.344 122.453 122.820 -0.038 0.000 1.855 632 A HA 0.121 4.443 4.320 0.003 0.000 0.215 632 A C 1.955 179.526 177.584 -0.021 0.000 1.191 632 A CA 2.302 54.322 52.037 -0.027 0.000 0.613 632 A CB -0.396 18.590 19.000 -0.022 0.000 0.829 632 A HN 0.702 nan 8.150 nan 0.000 0.442 633 E N 0.118 120.307 120.200 -0.017 0.000 2.285 633 E HA 0.030 4.382 4.350 0.003 0.000 0.194 633 E C 2.167 178.764 176.600 -0.004 0.000 0.997 633 E CA 0.802 57.194 56.400 -0.012 0.000 0.845 633 E CB -0.582 29.113 29.700 -0.008 0.000 0.782 633 E HN 0.559 nan 8.360 nan 0.000 0.491 634 A N 2.066 124.886 122.820 -0.000 0.000 1.940 634 A HA -0.235 4.087 4.320 0.003 0.000 0.221 634 A C 2.330 179.930 177.584 0.027 0.000 1.190 634 A CA 1.523 53.570 52.037 0.017 0.000 0.647 634 A CB -0.870 18.140 19.000 0.016 0.000 0.821 634 A HN 0.226 nan 8.150 nan 0.000 0.457 635 L N -0.483 120.751 121.223 0.018 0.000 2.093 635 L HA -0.166 4.176 4.340 0.003 0.000 0.208 635 L C 2.796 179.667 176.870 0.001 0.000 1.085 635 L CA 1.493 56.345 54.840 0.020 0.000 0.755 635 L CB -0.772 41.290 42.059 0.005 0.000 0.904 635 L HN 0.610 nan 8.230 nan 0.000 0.435 636 E N 0.568 120.761 120.200 -0.012 0.000 2.030 636 E HA -0.063 4.289 4.350 0.003 0.000 0.189 636 E C 0.605 177.206 176.600 0.002 0.000 0.974 636 E CA 0.358 56.749 56.400 -0.014 0.000 0.807 636 E CB -0.253 29.433 29.700 -0.024 0.000 0.771 636 E HN 0.513 nan 8.360 nan 0.000 0.451 637 Q N 1.112 120.916 119.800 0.007 0.000 2.235 637 Q HA 0.502 4.844 4.340 0.003 0.000 0.250 637 Q C 0.363 176.381 176.000 0.029 0.000 0.909 637 Q CA -0.364 55.449 55.803 0.016 0.000 0.910 637 Q CB 1.704 30.449 28.738 0.012 0.000 1.223 637 Q HN 0.239 nan 8.270 nan 0.000 0.432 638 G N 1.407 110.232 108.800 0.042 0.000 2.525 638 G HA2 0.441 4.403 3.960 0.003 0.000 0.276 638 G HA3 0.441 4.403 3.960 0.003 0.000 0.276 638 G C -0.115 174.822 174.900 0.062 0.000 1.388 638 G CA -0.495 44.641 45.100 0.061 0.000 1.050 638 G HN 0.684 nan 8.290 nan 0.000 0.520 639 I N -3.632 116.986 120.570 0.081 0.000 3.002 639 I HA 0.519 4.691 4.170 0.003 0.000 0.310 639 I C -1.405 174.779 176.117 0.112 0.000 1.087 639 I CA -1.186 60.164 61.300 0.085 0.000 1.017 639 I CB 2.702 40.753 38.000 0.085 0.000 1.226 639 I HN 0.170 nan 8.210 nan 0.000 0.443 640 D N 3.502 123.984 120.400 0.137 0.000 2.280 640 D HA 0.559 5.201 4.640 0.003 0.000 0.236 640 D C -0.432 176.040 176.300 0.286 0.000 1.082 640 D CA -0.030 54.096 54.000 0.211 0.000 0.834 640 D CB 2.102 43.025 40.800 0.204 0.000 1.100 640 D HN 0.782 nan 8.370 nan 0.000 0.486 641 A N 2.627 125.572 122.820 0.208 0.000 2.330 641 A HA 0.747 5.069 4.320 0.003 0.000 0.329 641 A C -0.477 177.008 177.584 -0.164 0.000 1.135 641 A CA -0.755 51.328 52.037 0.076 0.000 0.817 641 A CB 1.839 20.870 19.000 0.051 0.000 1.269 641 A HN 0.610 nan 8.150 nan 0.000 0.469 642 M N 1.950 121.322 119.600 -0.380 0.000 2.457 642 M HA 0.514 4.996 4.480 0.003 0.000 0.300 642 M C -1.732 174.424 176.300 -0.240 0.000 1.141 642 M CA -0.654 54.280 55.300 -0.609 0.000 0.901 642 M CB 1.839 33.735 32.600 -1.174 0.000 1.687 642 M HN 0.384 nan 8.290 nan 0.000 0.449 643 V N 3.454 123.276 119.914 -0.153 0.000 2.427 643 V HA 0.165 4.287 4.120 0.003 0.000 0.268 643 V C 0.485 176.553 176.094 -0.044 0.000 1.046 643 V CA -0.051 62.209 62.300 -0.066 0.000 0.970 643 V CB 0.905 32.708 31.823 -0.033 0.000 1.001 643 V HN 0.940 nan 8.190 nan 0.000 0.476 644 S N 3.682 119.385 115.700 0.005 0.000 2.593 644 S HA 0.108 4.580 4.470 0.003 0.000 0.269 644 S C 1.448 176.076 174.600 0.047 0.000 1.334 644 S CA 0.040 58.282 58.200 0.069 0.000 1.015 644 S CB 1.045 64.333 63.200 0.147 0.000 0.912 644 S HN 1.027 nan 8.310 nan 0.000 0.541 645 S N 2.071 117.789 115.700 0.030 0.000 2.558 645 S HA 0.142 4.614 4.470 0.003 0.000 0.217 645 S C -0.136 174.361 174.600 -0.173 0.000 0.975 645 S CA -0.510 57.623 58.200 -0.112 0.000 0.912 645 S CB -0.252 62.823 63.200 -0.208 0.000 0.776 645 S HN 0.668 nan 8.310 nan 0.000 0.526 646 W N 2.518 123.822 121.300 0.008 0.000 2.390 646 W HA 0.538 5.200 4.660 0.003 0.000 0.312 646 W C -0.029 176.489 176.519 -0.003 0.000 1.123 646 W CA -0.969 56.380 57.345 0.006 0.000 1.202 646 W CB 0.580 30.048 29.460 0.013 0.000 1.251 646 W HN 0.089 nan 8.180 nan 0.000 0.511 647 N N 1.784 120.628 118.700 0.240 0.000 2.495 647 N HA 0.467 5.209 4.740 0.003 0.000 0.280 647 N C -0.217 175.366 175.510 0.122 0.000 1.168 647 N CA -0.941 52.187 53.050 0.131 0.000 0.978 647 N CB 1.006 39.538 38.487 0.075 0.000 1.191 647 N HN 0.230 nan 8.380 nan 0.000 0.497 648 R N 0.659 121.202 120.500 0.072 0.000 2.528 648 R HA 0.443 4.785 4.340 0.003 0.000 0.271 648 R C -0.133 176.193 176.300 0.043 0.000 1.056 648 R CA -0.713 55.414 56.100 0.045 0.000 1.117 648 R CB 0.683 30.998 30.300 0.025 0.000 1.085 648 R HN 0.618 nan 8.270 nan 0.000 0.530 649 A N 1.605 124.443 122.820 0.031 0.000 2.603 649 A HA 0.177 4.499 4.320 0.003 0.000 0.235 649 A C 0.274 177.879 177.584 0.035 0.000 1.035 649 A CA 0.396 52.454 52.037 0.034 0.000 0.755 649 A CB -0.086 18.930 19.000 0.027 0.000 0.954 649 A HN 0.781 nan 8.150 nan 0.000 0.511 650 A N 4.499 127.342 122.820 0.038 0.000 2.425 650 A HA 0.498 4.820 4.320 0.003 0.000 0.242 650 A C -0.747 176.855 177.584 0.030 0.000 1.077 650 A CA -0.727 51.330 52.037 0.034 0.000 0.781 650 A CB -0.448 18.571 19.000 0.032 0.000 1.020 650 A HN 0.673 nan 8.150 nan 0.000 0.494 651 P HA -0.193 nan 4.420 nan 0.000 0.218 651 P C 0.674 177.983 177.300 0.014 0.000 1.165 651 P CA 2.090 65.205 63.100 0.024 0.000 0.922 651 P CB 0.106 31.822 31.700 0.027 0.000 0.794 652 N N -2.199 116.508 118.700 0.013 0.000 2.635 652 N HA 0.057 4.799 4.740 0.003 0.000 0.307 652 N C 0.506 176.021 175.510 0.009 0.000 1.433 652 N CA 0.080 53.133 53.050 0.005 0.000 0.973 652 N CB -0.259 38.230 38.487 0.003 0.000 1.304 652 N HN 0.102 nan 8.380 nan 0.000 0.507 653 T N -2.865 111.699 114.554 0.017 0.000 3.478 653 T HA 0.388 4.740 4.350 0.003 0.000 0.223 653 T C 0.482 175.205 174.700 0.038 0.000 0.958 653 T CA 0.047 62.164 62.100 0.030 0.000 1.324 653 T CB 0.187 69.078 68.868 0.038 0.000 1.262 653 T HN -0.008 nan 8.240 nan 0.000 0.379 654 I N 4.147 124.747 120.570 0.049 0.000 2.420 654 I HA 0.380 4.552 4.170 0.003 0.000 0.282 654 I C -2.546 173.602 176.117 0.052 0.000 1.019 654 I CA -2.664 58.686 61.300 0.083 0.000 1.130 654 I CB 1.958 40.028 38.000 0.116 0.000 1.262 654 I HN 0.228 nan 8.210 nan 0.000 0.454 655 P HA -0.056 nan 4.420 nan 0.000 0.255 655 P C 0.852 178.158 177.300 0.011 0.000 1.161 655 P CA 0.294 63.375 63.100 -0.030 0.000 0.768 655 P CB 0.425 32.043 31.700 -0.136 0.000 0.746 656 T N 0.102 114.655 114.554 -0.002 0.000 3.088 656 T HA 0.070 4.422 4.350 0.003 0.000 0.259 656 T C 1.696 176.375 174.700 -0.035 0.000 1.122 656 T CA 0.672 62.768 62.100 -0.005 0.000 1.095 656 T CB -0.205 68.663 68.868 0.001 0.000 0.930 656 T HN 0.341 nan 8.240 nan 0.000 0.508 657 A N 1.328 124.109 122.820 -0.065 0.000 2.119 657 A HA 0.636 4.958 4.320 0.003 0.000 0.217 657 A C 1.515 179.041 177.584 -0.096 0.000 1.153 657 A CA 0.497 52.455 52.037 -0.132 0.000 0.692 657 A CB -0.678 18.228 19.000 -0.158 0.000 0.799 657 A HN 0.731 nan 8.150 nan 0.000 0.458 658 A N -0.127 122.675 122.820 -0.029 0.000 2.310 658 A HA 0.546 4.868 4.320 0.003 0.000 0.299 658 A C 0.240 177.854 177.584 0.050 0.000 1.147 658 A CA -0.505 51.550 52.037 0.030 0.000 0.818 658 A CB 0.291 19.369 19.000 0.131 0.000 1.096 658 A HN 0.255 nan 8.150 nan 0.000 0.495 659 K N 2.129 122.528 120.400 -0.001 0.000 2.291 659 K HA 0.514 4.836 4.320 0.003 0.000 0.242 659 K C -0.240 176.334 176.600 -0.043 0.000 1.098 659 K CA -0.091 56.145 56.287 -0.086 0.000 1.036 659 K CB 0.080 32.393 32.500 -0.312 0.000 1.655 659 K HN 0.780 nan 8.250 nan 0.000 0.432 660 A N 1.750 124.692 122.820 0.204 0.000 2.320 660 A HA 0.543 4.865 4.320 0.003 0.000 0.334 660 A C 1.143 179.021 177.584 0.490 0.000 1.147 660 A CA -0.389 51.823 52.037 0.292 0.000 0.820 660 A CB 1.171 20.269 19.000 0.163 0.000 1.218 660 A HN 0.725 nan 8.150 nan 0.000 0.482 661 G N 1.208 110.270 108.800 0.438 0.000 2.514 661 G HA2 -0.097 3.865 3.960 0.003 0.000 0.217 661 G HA3 -0.097 3.865 3.960 0.003 0.000 0.217 661 G C 1.438 176.530 174.900 0.320 0.000 1.198 661 G CA 1.449 46.761 45.100 0.353 0.000 0.780 661 G HN 1.374 nan 8.290 nan 0.000 0.565 662 G N 0.748 109.673 108.800 0.208 0.000 2.499 662 G HA2 -0.254 3.708 3.960 0.003 0.000 0.221 662 G HA3 -0.254 3.708 3.960 0.003 0.000 0.221 662 G C 1.685 176.677 174.900 0.154 0.000 1.109 662 G CA 1.180 46.372 45.100 0.154 0.000 0.749 662 G HN 0.422 nan 8.290 nan 0.000 0.568 663 N N 0.064 118.885 118.700 0.202 0.000 2.223 663 N HA -0.082 4.660 4.740 0.003 0.000 0.185 663 N C 1.375 176.814 175.510 -0.119 0.000 1.016 663 N CA 0.664 53.741 53.050 0.045 0.000 0.863 663 N CB -0.418 38.074 38.487 0.007 0.000 0.983 663 N HN 0.456 nan 8.380 nan 0.000 0.429 664 Y N 0.714 121.080 120.300 0.111 0.000 2.632 664 Y HA 0.115 4.666 4.550 0.003 0.000 0.301 664 Y C 1.869 177.782 175.900 0.020 0.000 1.172 664 Y CA 0.084 58.234 58.100 0.084 0.000 1.328 664 Y CB -0.417 38.113 38.460 0.116 0.000 1.016 664 Y HN 0.061 nan 8.280 nan 0.000 0.529 665 L N -1.609 119.637 121.223 0.039 0.000 2.156 665 L HA -0.203 4.139 4.340 0.003 0.000 0.208 665 L C 2.626 179.427 176.870 -0.115 0.000 1.095 665 L CA 1.412 56.232 54.840 -0.034 0.000 0.770 665 L CB -0.456 41.577 42.059 -0.043 0.000 0.914 665 L HN 0.195 nan 8.230 nan 0.000 0.439 666 S N -0.714 114.915 115.700 -0.118 0.000 2.355 666 S HA -0.163 4.309 4.470 0.003 0.000 0.222 666 S C 2.175 176.697 174.600 -0.130 0.000 1.031 666 S CA 1.729 59.840 58.200 -0.147 0.000 0.993 666 S CB -0.041 63.095 63.200 -0.106 0.000 0.859 666 S HN 0.389 nan 8.310 nan 0.000 0.453 667 S N 1.817 117.447 115.700 -0.117 0.000 2.399 667 S HA 0.026 4.498 4.470 0.003 0.000 0.231 667 S C 1.730 176.346 174.600 0.027 0.000 1.022 667 S CA 0.885 59.063 58.200 -0.036 0.000 0.983 667 S CB -0.428 62.760 63.200 -0.020 0.000 0.803 667 S HN 0.501 nan 8.310 nan 0.000 0.480 668 L N 1.476 122.703 121.223 0.007 0.000 2.056 668 L HA 0.018 4.360 4.340 0.003 0.000 0.207 668 L C 1.873 178.694 176.870 -0.081 0.000 1.078 668 L CA 1.621 56.460 54.840 -0.003 0.000 0.749 668 L CB -0.833 41.219 42.059 -0.012 0.000 0.901 668 L HN 0.349 nan 8.230 nan 0.000 0.433 669 L N -1.077 120.020 121.223 -0.210 0.000 2.056 669 L HA -0.187 4.155 4.340 0.003 0.000 0.207 669 L C 2.581 179.348 176.870 -0.171 0.000 1.078 669 L CA 0.774 55.382 54.840 -0.387 0.000 0.749 669 L CB -0.531 40.948 42.059 -0.966 0.000 0.901 669 L HN 0.063 nan 8.230 nan 0.000 0.433 670 V N 0.088 119.962 119.914 -0.068 0.000 2.307 670 V HA -0.193 3.928 4.120 0.003 0.000 0.245 670 V C 2.584 178.729 176.094 0.085 0.000 1.045 670 V CA 2.078 64.423 62.300 0.075 0.000 1.024 670 V CB -1.187 30.677 31.823 0.068 0.000 0.651 670 V HN 0.560 nan 8.190 nan 0.000 0.449 671 G N -0.051 108.790 108.800 0.068 0.000 2.408 671 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 671 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 671 G C 1.870 176.813 174.900 0.072 0.000 1.150 671 G CA 1.268 46.420 45.100 0.087 0.000 0.776 671 G HN 0.632 nan 8.290 nan 0.000 0.542 672 S N 0.222 115.950 115.700 0.047 0.000 2.406 672 S HA -0.049 4.423 4.470 0.003 0.000 0.228 672 S C 2.016 176.639 174.600 0.038 0.000 1.020 672 S CA 1.531 59.749 58.200 0.030 0.000 0.965 672 S CB -0.205 62.998 63.200 0.004 0.000 0.798 672 S HN 0.539 nan 8.310 nan 0.000 0.488 673 E N 1.673 121.925 120.200 0.087 0.000 2.077 673 E HA -0.114 4.238 4.350 0.003 0.000 0.193 673 E C 2.176 178.874 176.600 0.164 0.000 0.989 673 E CA 1.044 57.522 56.400 0.130 0.000 0.800 673 E CB -0.492 29.373 29.700 0.275 0.000 0.746 673 E HN 0.672 nan 8.360 nan 0.000 0.452 674 A N 1.264 124.189 122.820 0.174 0.000 1.877 674 A HA -0.176 4.146 4.320 0.003 0.000 0.216 674 A C 2.164 179.907 177.584 0.265 0.000 1.186 674 A CA 1.594 53.764 52.037 0.222 0.000 0.620 674 A CB -0.469 18.608 19.000 0.130 0.000 0.822 674 A HN 0.189 nan 8.150 nan 0.000 0.443 675 R N -1.126 119.457 120.500 0.137 0.000 2.148 675 R HA 0.005 4.347 4.340 0.003 0.000 0.227 675 R C 2.375 178.696 176.300 0.035 0.000 1.103 675 R CA 1.102 57.254 56.100 0.087 0.000 0.983 675 R CB -0.224 30.099 30.300 0.040 0.000 0.874 675 R HN 0.445 nan 8.270 nan 0.000 0.451 676 R N -0.156 120.323 120.500 -0.035 0.000 2.148 676 R HA -0.081 4.261 4.340 0.003 0.000 0.227 676 R C 0.782 176.979 176.300 -0.172 0.000 1.103 676 R CA 1.238 57.245 56.100 -0.154 0.000 0.983 676 R CB 0.063 30.189 30.300 -0.290 0.000 0.874 676 R HN 0.435 nan 8.270 nan 0.000 0.451 677 H N -2.137 117.017 119.070 0.140 0.000 2.529 677 H HA 0.216 4.774 4.556 0.003 0.000 0.277 677 H C 0.873 176.202 175.328 0.002 0.000 1.004 677 H CA 0.294 56.425 56.048 0.138 0.000 1.167 677 H CB 1.182 31.118 29.762 0.290 0.000 1.445 677 H HN 0.427 nan 8.280 nan 0.000 0.554 678 G N -0.261 108.580 108.800 0.069 0.000 2.175 678 G HA2 -0.288 3.674 3.960 0.003 0.000 0.244 678 G HA3 -0.288 3.674 3.960 0.003 0.000 0.244 678 G C -0.360 174.459 174.900 -0.135 0.000 0.982 678 G CA -0.345 44.705 45.100 -0.083 0.000 0.641 678 G HN 0.331 nan 8.290 nan 0.000 0.527 679 Y N -0.245 120.099 120.300 0.073 0.000 2.432 679 Y HA 0.571 5.124 4.550 0.004 0.000 0.322 679 Y C 1.664 177.588 175.900 0.041 0.000 1.246 679 Y CA -0.381 57.757 58.100 0.062 0.000 1.268 679 Y CB 0.897 39.407 38.460 0.083 0.000 1.276 679 Y HN 0.009 nan 8.280 nan 0.000 0.499 680 Q N 0.282 120.206 119.800 0.207 0.000 2.269 680 Q HA 0.041 4.383 4.340 0.003 0.000 0.201 680 Q C -0.241 175.816 176.000 0.094 0.000 0.946 680 Q CA 0.806 56.671 55.803 0.104 0.000 0.877 680 Q CB 0.426 29.205 28.738 0.069 0.000 0.963 680 Q HN 0.554 nan 8.270 nan 0.000 0.472 681 E N -1.844 118.432 120.200 0.128 0.000 2.407 681 E HA 0.576 4.928 4.350 0.003 0.000 0.279 681 E C -1.321 175.326 176.600 0.079 0.000 1.012 681 E CA -0.478 55.985 56.400 0.105 0.000 0.800 681 E CB 1.334 31.101 29.700 0.110 0.000 1.276 681 E HN 0.051 nan 8.360 nan 0.000 0.452 682 G N 1.943 110.786 108.800 0.072 0.000 2.388 682 G HA2 0.654 4.616 3.960 0.003 0.000 0.330 682 G HA3 0.654 4.616 3.960 0.003 0.000 0.330 682 G C -0.686 174.236 174.900 0.036 0.000 1.142 682 G CA -0.604 44.518 45.100 0.037 0.000 0.908 682 G HN 0.435 nan 8.290 nan 0.000 0.473 683 I N 1.543 122.116 120.570 0.006 0.000 2.354 683 I HA 0.495 4.667 4.170 0.003 0.000 0.292 683 I C 0.525 176.648 176.117 0.011 0.000 0.989 683 I CA -0.676 60.626 61.300 0.004 0.000 1.188 683 I CB 1.902 39.887 38.000 -0.024 0.000 1.342 683 I HN 0.529 nan 8.210 nan 0.000 0.457 684 A N 7.509 130.342 122.820 0.022 0.000 2.312 684 A HA 0.850 5.172 4.320 0.003 0.000 0.328 684 A C -0.574 177.021 177.584 0.019 0.000 1.158 684 A CA -0.532 51.526 52.037 0.034 0.000 0.821 684 A CB 0.911 19.941 19.000 0.051 0.000 1.170 684 A HN 0.686 nan 8.150 nan 0.000 0.490 685 L N 1.288 122.523 121.223 0.021 0.000 2.352 685 L HA 0.399 4.741 4.340 0.003 0.000 0.269 685 L C 0.246 177.130 176.870 0.023 0.000 1.034 685 L CA -1.098 53.749 54.840 0.012 0.000 0.806 685 L CB 1.286 43.337 42.059 -0.013 0.000 1.244 685 L HN 0.924 nan 8.230 nan 0.000 0.447 686 D N 0.341 120.759 120.400 0.030 0.000 2.440 686 D HA 0.049 4.690 4.640 0.003 0.000 0.269 686 D C 1.036 177.339 176.300 0.004 0.000 1.249 686 D CA -0.364 53.657 54.000 0.035 0.000 1.055 686 D CB 0.583 41.422 40.800 0.065 0.000 1.104 686 D HN 0.301 nan 8.370 nan 0.000 0.561 687 V N -2.128 117.791 119.914 0.008 0.000 2.913 687 V HA -0.080 4.042 4.120 0.003 0.000 0.260 687 V C 1.116 177.173 176.094 -0.061 0.000 1.098 687 V CA 1.111 63.403 62.300 -0.013 0.000 1.121 687 V CB -0.853 30.974 31.823 0.006 0.000 0.714 687 V HN 0.395 nan 8.190 nan 0.000 0.487 688 N N 1.206 119.850 118.700 -0.094 0.000 2.422 688 N HA 0.180 4.922 4.740 0.003 0.000 0.181 688 N C 1.592 176.827 175.510 -0.460 0.000 1.080 688 N CA 1.138 54.048 53.050 -0.234 0.000 0.893 688 N CB 0.881 39.259 38.487 -0.182 0.000 0.973 688 N HN 0.803 nan 8.380 nan 0.000 0.456 689 G N 0.194 108.797 108.800 -0.328 0.000 2.144 689 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 689 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 689 G C -0.382 174.340 174.900 -0.296 0.000 0.988 689 G CA -0.311 44.606 45.100 -0.306 0.000 0.659 689 G HN 0.349 nan 8.290 nan 0.000 0.522 690 Y N -0.405 119.875 120.300 -0.033 0.000 2.488 690 Y HA 0.672 5.224 4.550 0.003 0.000 0.325 690 Y C 1.421 177.289 175.900 -0.053 0.000 1.204 690 Y CA -1.400 56.672 58.100 -0.047 0.000 1.229 690 Y CB 0.975 39.408 38.460 -0.044 0.000 1.274 690 Y HN 0.058 nan 8.280 nan 0.000 0.493 691 I N 1.131 121.767 120.570 0.110 0.000 2.618 691 I HA -0.086 4.086 4.170 0.003 0.000 0.284 691 I C 0.878 177.003 176.117 0.013 0.000 1.146 691 I CA 0.629 61.939 61.300 0.016 0.000 1.425 691 I CB 1.069 39.043 38.000 -0.044 0.000 1.383 691 I HN 0.720 nan 8.210 nan 0.000 0.562 692 S N 4.941 120.644 115.700 0.005 0.000 2.583 692 S HA 0.187 4.659 4.470 0.003 0.000 0.203 692 S C 0.135 174.721 174.600 -0.022 0.000 0.952 692 S CA 0.454 58.656 58.200 0.003 0.000 0.887 692 S CB 0.282 63.493 63.200 0.019 0.000 0.857 692 S HN 0.847 nan 8.310 nan 0.000 0.611 693 E N -1.553 118.637 120.200 -0.015 0.000 2.368 693 E HA 0.458 4.810 4.350 0.003 0.000 0.267 693 E C -0.195 176.409 176.600 0.006 0.000 1.216 693 E CA -0.791 55.598 56.400 -0.019 0.000 0.891 693 E CB -0.060 29.634 29.700 -0.010 0.000 1.524 693 E HN 0.370 nan 8.360 nan 0.000 0.445 694 G N -0.573 108.241 108.800 0.024 0.000 2.621 694 G HA2 0.405 4.367 3.960 0.003 0.000 0.271 694 G HA3 0.405 4.367 3.960 0.003 0.000 0.271 694 G C 0.877 175.814 174.900 0.062 0.000 1.236 694 G CA -0.187 44.944 45.100 0.051 0.000 0.958 694 G HN 0.704 nan 8.290 nan 0.000 0.512 695 A N -0.807 122.064 122.820 0.085 0.000 1.948 695 A HA 0.196 4.518 4.320 0.003 0.000 0.220 695 A C 1.859 179.511 177.584 0.113 0.000 1.177 695 A CA 2.179 54.270 52.037 0.091 0.000 0.636 695 A CB -0.305 18.769 19.000 0.123 0.000 0.815 695 A HN 1.638 nan 8.150 nan 0.000 0.449 696 G N -0.557 108.335 108.800 0.154 0.000 5.021 696 G HA2 0.467 4.429 3.960 0.003 0.000 0.254 696 G HA3 0.467 4.429 3.960 0.003 0.000 0.254 696 G C -0.526 174.445 174.900 0.118 0.000 0.932 696 G CA 0.359 45.564 45.100 0.175 0.000 0.743 696 G HN 0.505 nan 8.290 nan 0.000 0.441 697 E N 0.097 120.360 120.200 0.104 0.000 2.380 697 E HA 0.194 4.546 4.350 0.003 0.000 0.281 697 E C -1.560 175.085 176.600 0.076 0.000 0.999 697 E CA -0.927 55.532 56.400 0.097 0.000 0.800 697 E CB 0.526 30.295 29.700 0.115 0.000 1.228 697 E HN -0.079 nan 8.360 nan 0.000 0.436 698 N N 1.173 119.920 118.700 0.078 0.000 2.482 698 N HA 0.203 4.945 4.740 0.003 0.000 0.260 698 N C -0.450 175.055 175.510 -0.008 0.000 1.236 698 N CA -0.317 52.741 53.050 0.014 0.000 0.938 698 N CB 0.838 39.328 38.487 0.005 0.000 1.128 698 N HN 0.430 nan 8.380 nan 0.000 0.448 699 L N 2.251 123.387 121.223 -0.144 0.000 2.317 699 L HA 0.536 4.878 4.340 0.003 0.000 0.281 699 L C -1.326 175.310 176.870 -0.391 0.000 1.024 699 L CA -0.352 54.390 54.840 -0.163 0.000 0.810 699 L CB 0.454 42.442 42.059 -0.119 0.000 1.240 699 L HN 0.410 nan 8.230 nan 0.000 0.427 700 F N 2.648 122.341 119.950 -0.428 0.000 2.551 700 F HA 0.491 5.020 4.527 0.003 0.000 0.316 700 F C 0.322 175.874 175.800 -0.414 0.000 1.089 700 F CA -0.529 57.131 58.000 -0.566 0.000 0.915 700 F CB 2.173 40.376 39.000 -1.328 0.000 1.186 700 F HN 0.472 nan 8.300 nan 0.000 0.456 701 E N 1.035 121.249 120.200 0.022 0.000 2.316 701 E HA 0.802 5.154 4.350 0.003 0.000 0.258 701 E C -1.534 175.205 176.600 0.231 0.000 0.952 701 E CA -1.114 55.332 56.400 0.076 0.000 0.818 701 E CB 2.956 32.657 29.700 0.002 0.000 1.260 701 E HN 0.263 nan 8.360 nan 0.000 0.416 702 V N 2.180 122.230 119.914 0.227 0.000 2.577 702 V HA 0.161 4.283 4.120 0.003 0.000 0.294 702 V C 0.085 176.313 176.094 0.223 0.000 1.052 702 V CA -0.731 61.741 62.300 0.286 0.000 0.891 702 V CB 1.362 33.337 31.823 0.252 0.000 1.017 702 V HN 0.527 nan 8.190 nan 0.000 0.436 703 K N 1.578 122.165 120.400 0.311 0.000 3.730 703 K HA 0.344 4.666 4.320 0.003 0.000 0.166 703 K C 0.312 177.018 176.600 0.177 0.000 1.148 703 K CA 0.066 56.467 56.287 0.190 0.000 1.638 703 K CB 0.232 32.828 32.500 0.159 0.000 2.264 703 K HN 0.575 nan 8.250 nan 0.000 0.518 704 D N 1.072 121.580 120.400 0.181 0.000 2.688 704 D HA 0.178 4.820 4.640 0.003 0.000 0.228 704 D C 0.448 176.816 176.300 0.113 0.000 1.116 704 D CA 0.393 54.467 54.000 0.122 0.000 1.023 704 D CB -0.375 40.485 40.800 0.099 0.000 1.100 704 D HN 0.706 nan 8.370 nan 0.000 0.487 705 G N 0.244 109.113 108.800 0.114 0.000 2.184 705 G HA2 -0.288 3.674 3.960 0.003 0.000 0.264 705 G HA3 -0.288 3.674 3.960 0.003 0.000 0.264 705 G C 0.438 175.387 174.900 0.081 0.000 0.975 705 G CA 0.071 45.224 45.100 0.089 0.000 0.642 705 G HN 0.416 nan 8.290 nan 0.000 0.536 706 V N 1.610 121.589 119.914 0.108 0.000 2.483 706 V HA 0.528 4.650 4.120 0.003 0.000 0.295 706 V C 1.729 177.844 176.094 0.036 0.000 1.035 706 V CA -0.592 61.703 62.300 -0.010 0.000 0.896 706 V CB 1.657 33.389 31.823 -0.152 0.000 0.986 706 V HN 0.221 nan 8.190 nan 0.000 0.447 707 L N 3.184 124.375 121.223 -0.053 0.000 1.871 707 L HA 0.127 4.469 4.340 0.003 0.000 0.229 707 L C -0.169 176.836 176.870 0.226 0.000 1.092 707 L CA 1.669 56.576 54.840 0.112 0.000 0.815 707 L CB -0.094 42.052 42.059 0.145 0.000 0.891 707 L HN 0.662 nan 8.230 nan 0.000 0.428 708 F N -1.856 118.141 119.950 0.078 0.000 2.162 708 F HA -0.133 4.395 4.527 0.003 0.000 0.523 708 F C -0.601 175.123 175.800 -0.127 0.000 1.298 708 F CA -0.266 57.720 58.000 -0.024 0.000 1.672 708 F CB -1.231 37.748 39.000 -0.036 0.000 2.780 708 F HN 0.207 nan 8.300 nan 0.000 0.709 709 T N 2.745 117.259 114.554 -0.067 0.000 2.982 709 T HA 0.597 4.948 4.350 0.003 0.000 0.321 709 T C -3.069 171.484 174.700 -0.246 0.000 1.229 709 T CA -1.906 59.982 62.100 -0.353 0.000 1.044 709 T CB 2.973 71.424 68.868 -0.696 0.000 1.184 709 T HN 0.058 nan 8.240 nan 0.000 0.477 710 P HA 0.291 nan 4.420 nan 0.000 0.275 710 P C -2.319 174.849 177.300 -0.220 0.000 1.227 710 P CA -1.199 61.791 63.100 -0.184 0.000 0.781 710 P CB -0.085 31.532 31.700 -0.139 0.000 0.906 711 P HA 0.094 nan 4.420 nan 0.000 0.274 711 P C 0.380 177.561 177.300 -0.197 0.000 1.256 711 P CA -0.165 62.737 63.100 -0.330 0.000 0.795 711 P CB 0.494 32.044 31.700 -0.250 0.000 1.038 712 F N -0.264 119.651 119.950 -0.058 0.000 2.269 712 F HA -0.126 4.403 4.527 0.003 0.000 0.301 712 F C 2.376 178.155 175.800 -0.036 0.000 1.082 712 F CA 1.793 59.765 58.000 -0.047 0.000 1.360 712 F CB -2.364 36.612 39.000 -0.039 0.000 1.041 712 F HN 0.287 nan 8.300 nan 0.000 0.512 713 T N -4.276 110.336 114.554 0.097 0.000 3.163 713 T HA -0.050 4.302 4.350 0.003 0.000 0.260 713 T C 1.481 176.206 174.700 0.042 0.000 1.156 713 T CA 0.927 63.060 62.100 0.056 0.000 1.072 713 T CB -0.474 68.405 68.868 0.018 0.000 0.937 713 T HN 0.100 nan 8.240 nan 0.000 0.528 714 S N 1.127 116.846 115.700 0.032 0.000 2.622 714 S HA 0.345 4.817 4.470 0.003 0.000 0.236 714 S C 0.695 175.324 174.600 0.049 0.000 0.956 714 S CA -0.130 58.093 58.200 0.038 0.000 0.971 714 S CB -0.421 62.781 63.200 0.003 0.000 0.782 714 S HN 0.569 nan 8.310 nan 0.000 0.468 715 S N 0.488 116.223 115.700 0.058 0.000 3.586 715 S HA -0.188 4.284 4.470 0.003 0.000 0.309 715 S C 0.247 174.873 174.600 0.045 0.000 1.195 715 S CA 0.492 58.721 58.200 0.048 0.000 0.895 715 S CB -1.669 61.553 63.200 0.037 0.000 0.983 715 S HN 0.817 nan 8.310 nan 0.000 0.563 716 A N 0.685 123.550 122.820 0.074 0.000 2.274 716 A HA 0.718 5.040 4.320 0.003 0.000 0.309 716 A C 0.133 177.782 177.584 0.107 0.000 1.226 716 A CA -0.484 51.599 52.037 0.076 0.000 0.853 716 A CB 0.577 19.616 19.000 0.065 0.000 1.146 716 A HN 0.620 nan 8.150 nan 0.000 0.518 717 L N 4.026 125.271 121.223 0.036 0.000 2.453 717 L HA 0.318 4.660 4.340 0.003 0.000 0.272 717 L C -2.021 174.813 176.870 -0.059 0.000 1.182 717 L CA -1.672 53.147 54.840 -0.035 0.000 0.858 717 L CB 1.081 43.126 42.059 -0.023 0.000 1.120 717 L HN 0.404 nan 8.230 nan 0.000 0.474 718 P HA 0.098 nan 4.420 nan 0.000 0.252 718 P C -0.180 177.034 177.300 -0.143 0.000 1.694 718 P CA -0.082 62.736 63.100 -0.471 0.000 1.163 718 P CB 0.084 31.176 31.700 -1.014 0.000 1.934 719 G N 2.214 111.019 108.800 0.009 0.000 2.432 719 G HA2 0.013 3.975 3.960 0.003 0.000 0.239 719 G HA3 0.013 3.975 3.960 0.003 0.000 0.239 719 G C 1.056 175.956 174.900 -0.001 0.000 1.291 719 G CA -0.418 44.698 45.100 0.027 0.000 0.863 719 G HN 0.236 nan 8.290 nan 0.000 0.560 720 I N 1.738 122.277 120.570 -0.051 0.000 2.353 720 I HA -0.094 4.078 4.170 0.003 0.000 0.248 720 I C 2.754 178.830 176.117 -0.069 0.000 1.119 720 I CA 1.206 62.408 61.300 -0.164 0.000 1.417 720 I CB -1.285 36.460 38.000 -0.425 0.000 1.078 720 I HN 0.449 nan 8.210 nan 0.000 0.421 721 T N 0.692 115.284 114.554 0.064 0.000 2.857 721 T HA -0.147 4.204 4.350 0.003 0.000 0.266 721 T C 2.034 176.775 174.700 0.068 0.000 1.048 721 T CA 0.975 63.124 62.100 0.082 0.000 1.139 721 T CB -0.216 68.691 68.868 0.065 0.000 0.874 721 T HN 0.283 nan 8.240 nan 0.000 0.455 722 R N 1.249 121.840 120.500 0.151 0.000 2.083 722 R HA -0.185 4.157 4.340 0.003 0.000 0.237 722 R C 2.172 178.608 176.300 0.227 0.000 1.137 722 R CA 2.240 58.521 56.100 0.302 0.000 0.951 722 R CB -0.486 29.949 30.300 0.225 0.000 0.851 722 R HN 0.389 nan 8.270 nan 0.000 0.434 723 D N -0.411 120.046 120.400 0.094 0.000 2.117 723 D HA -0.116 4.526 4.640 0.003 0.000 0.197 723 D C 1.802 178.075 176.300 -0.045 0.000 0.987 723 D CA 1.609 55.631 54.000 0.037 0.000 0.829 723 D CB -0.021 40.763 40.800 -0.028 0.000 0.961 723 D HN 0.405 nan 8.370 nan 0.000 0.460 724 A N 0.120 122.832 122.820 -0.179 0.000 1.902 724 A HA -0.116 4.206 4.320 0.003 0.000 0.217 724 A C 2.347 179.893 177.584 -0.063 0.000 1.181 724 A CA 1.137 52.965 52.037 -0.347 0.000 0.623 724 A CB -0.797 17.965 19.000 -0.397 0.000 0.818 724 A HN 0.388 nan 8.150 nan 0.000 0.443 725 I N -0.341 120.215 120.570 -0.023 0.000 2.286 725 I HA -0.241 3.931 4.170 0.003 0.000 0.248 725 I C 2.215 178.346 176.117 0.023 0.000 1.115 725 I CA 1.145 62.419 61.300 -0.045 0.000 1.392 725 I CB -0.283 37.588 38.000 -0.216 0.000 1.065 725 I HN 0.311 nan 8.210 nan 0.000 0.418 726 I N 0.611 121.241 120.570 0.101 0.000 2.315 726 I HA -0.266 3.906 4.170 0.003 0.000 0.248 726 I C 2.397 178.575 176.117 0.102 0.000 1.117 726 I CA 1.454 62.831 61.300 0.129 0.000 1.404 726 I CB -0.301 37.788 38.000 0.147 0.000 1.071 726 I HN 0.164 nan 8.210 nan 0.000 0.419 727 K N 0.553 121.008 120.400 0.092 0.000 2.155 727 K HA -0.037 4.285 4.320 0.003 0.000 0.203 727 K C 2.099 178.782 176.600 0.138 0.000 1.052 727 K CA 0.969 57.324 56.287 0.113 0.000 0.948 727 K CB 0.022 32.552 32.500 0.050 0.000 0.728 727 K HN 0.262 nan 8.250 nan 0.000 0.448 728 L N 0.370 121.655 121.223 0.103 0.000 2.072 728 L HA -0.123 4.219 4.340 0.003 0.000 0.205 728 L C 2.521 179.466 176.870 0.126 0.000 1.079 728 L CA 0.919 55.842 54.840 0.138 0.000 0.752 728 L CB -0.456 41.678 42.059 0.125 0.000 0.906 728 L HN 0.184 nan 8.230 nan 0.000 0.436 729 A N 0.167 123.039 122.820 0.087 0.000 1.940 729 A HA -0.232 4.090 4.320 0.003 0.000 0.219 729 A C 2.262 179.894 177.584 0.081 0.000 1.176 729 A CA 1.680 53.759 52.037 0.070 0.000 0.631 729 A CB -0.345 18.691 19.000 0.060 0.000 0.814 729 A HN 0.328 nan 8.150 nan 0.000 0.446 730 K N -0.564 119.897 120.400 0.100 0.000 2.211 730 K HA -0.088 4.234 4.320 0.003 0.000 0.203 730 K C 1.731 178.396 176.600 0.109 0.000 1.050 730 K CA 1.105 57.450 56.287 0.097 0.000 0.945 730 K CB -0.027 32.539 32.500 0.110 0.000 0.732 730 K HN 0.399 nan 8.250 nan 0.000 0.451 731 E N 0.763 121.053 120.200 0.150 0.000 2.158 731 E HA -0.056 4.296 4.350 0.003 0.000 0.191 731 E C 1.744 178.398 176.600 0.090 0.000 0.982 731 E CA 0.752 57.237 56.400 0.142 0.000 0.823 731 E CB 0.129 29.967 29.700 0.230 0.000 0.766 731 E HN 0.313 nan 8.360 nan 0.000 0.468 732 L N -0.263 121.010 121.223 0.084 0.000 2.599 732 L HA 0.120 4.462 4.340 0.003 0.000 0.230 732 L C 1.161 178.057 176.870 0.043 0.000 1.141 732 L CA 0.415 55.289 54.840 0.057 0.000 0.877 732 L CB -0.178 41.912 42.059 0.052 0.000 1.009 732 L HN 0.162 nan 8.230 nan 0.000 0.447 733 G N 1.204 110.031 108.800 0.044 0.000 2.176 733 G HA2 -0.277 3.685 3.960 0.003 0.000 0.252 733 G HA3 -0.277 3.685 3.960 0.003 0.000 0.252 733 G C 0.077 174.993 174.900 0.027 0.000 1.024 733 G CA -0.147 44.972 45.100 0.032 0.000 0.755 733 G HN 0.319 nan 8.290 nan 0.000 0.507 734 I N 0.431 121.020 120.570 0.032 0.000 2.353 734 I HA 0.301 4.473 4.170 0.003 0.000 0.293 734 I C 0.755 176.878 176.117 0.009 0.000 0.992 734 I CA -0.690 60.625 61.300 0.025 0.000 1.268 734 I CB 1.523 39.545 38.000 0.037 0.000 1.387 734 I HN 0.231 nan 8.210 nan 0.000 0.478 735 E N 5.656 125.847 120.200 -0.015 0.000 2.324 735 E HA 0.277 4.629 4.350 0.003 0.000 0.271 735 E C -1.321 175.223 176.600 -0.094 0.000 1.028 735 E CA -0.363 56.006 56.400 -0.052 0.000 0.890 735 E CB 1.048 30.706 29.700 -0.072 0.000 1.004 735 E HN 0.346 nan 8.360 nan 0.000 0.431 736 V N 5.764 125.626 119.914 -0.087 0.000 2.513 736 V HA 0.454 4.576 4.120 0.003 0.000 0.299 736 V C -0.123 175.868 176.094 -0.172 0.000 1.035 736 V CA -0.637 61.603 62.300 -0.099 0.000 0.889 736 V CB 1.714 33.536 31.823 -0.001 0.000 0.988 736 V HN 0.690 nan 8.190 nan 0.000 0.440 737 R N 2.841 123.177 120.500 -0.274 0.000 2.483 737 R HA 0.433 4.775 4.340 0.003 0.000 0.303 737 R C -0.842 175.364 176.300 -0.156 0.000 0.987 737 R CA -0.532 55.408 56.100 -0.267 0.000 0.881 737 R CB 2.164 32.179 30.300 -0.476 0.000 1.177 737 R HN 0.711 nan 8.270 nan 0.000 0.451 738 E N 4.124 124.250 120.200 -0.124 0.000 2.014 738 E HA 0.079 4.431 4.350 0.003 0.000 0.275 738 E C -0.636 175.897 176.600 -0.111 0.000 0.997 738 E CA -0.253 56.063 56.400 -0.139 0.000 0.804 738 E CB 1.179 30.764 29.700 -0.193 0.000 1.090 738 E HN 0.464 nan 8.360 nan 0.000 0.401 739 Q N 0.092 119.849 119.800 -0.071 0.000 2.511 739 Q HA 0.464 4.806 4.340 0.003 0.000 0.289 739 Q C -0.910 175.026 176.000 -0.107 0.000 1.021 739 Q CA -1.037 54.724 55.803 -0.070 0.000 0.785 739 Q CB 1.065 29.804 28.738 0.001 0.000 1.472 739 Q HN 0.109 nan 8.270 nan 0.000 0.411 740 V N 2.080 121.889 119.914 -0.175 0.000 2.585 740 V HA 0.134 4.256 4.120 0.003 0.000 0.296 740 V C -0.084 175.866 176.094 -0.239 0.000 1.035 740 V CA 0.216 62.350 62.300 -0.276 0.000 1.084 740 V CB 0.085 31.606 31.823 -0.503 0.000 0.953 740 V HN 0.535 nan 8.190 nan 0.000 0.483 741 L N 4.899 126.012 121.223 -0.182 0.000 2.346 741 L HA 0.541 4.883 4.340 0.003 0.000 0.276 741 L C 0.440 177.292 176.870 -0.030 0.000 1.006 741 L CA -0.370 54.394 54.840 -0.127 0.000 0.817 741 L CB 2.204 44.187 42.059 -0.126 0.000 1.272 741 L HN 0.771 nan 8.230 nan 0.000 0.421 742 S N 1.806 117.501 115.700 -0.008 0.000 2.645 742 S HA 0.294 4.766 4.470 0.003 0.000 0.266 742 S C 0.951 175.535 174.600 -0.027 0.000 1.258 742 S CA -0.642 57.609 58.200 0.084 0.000 0.990 742 S CB 1.649 64.890 63.200 0.068 0.000 0.967 742 S HN 0.736 nan 8.310 nan 0.000 0.556 743 R N 0.645 121.123 120.500 -0.037 0.000 2.081 743 R HA -0.125 4.217 4.340 0.003 0.000 0.235 743 R C 1.654 177.784 176.300 -0.282 0.000 1.131 743 R CA 1.895 57.913 56.100 -0.137 0.000 0.960 743 R CB -0.678 29.569 30.300 -0.088 0.000 0.856 743 R HN 0.855 nan 8.270 nan 0.000 0.436 744 E N 0.329 120.440 120.200 -0.147 0.000 2.160 744 E HA -0.173 4.179 4.350 0.003 0.000 0.195 744 E C 1.869 178.355 176.600 -0.190 0.000 0.991 744 E CA 1.717 58.058 56.400 -0.099 0.000 0.810 744 E CB -0.175 29.553 29.700 0.046 0.000 0.742 744 E HN 0.456 nan 8.360 nan 0.000 0.466 745 S N 0.672 116.260 115.700 -0.186 0.000 2.420 745 S HA -0.177 4.295 4.470 0.003 0.000 0.237 745 S C 1.918 176.388 174.600 -0.217 0.000 1.023 745 S CA 0.881 58.968 58.200 -0.188 0.000 0.991 745 S CB -0.460 62.614 63.200 -0.210 0.000 0.792 745 S HN 0.232 nan 8.310 nan 0.000 0.488 746 L N -0.580 120.435 121.223 -0.346 0.000 2.201 746 L HA -0.023 4.319 4.340 0.003 0.000 0.212 746 L C 2.203 178.946 176.870 -0.211 0.000 1.105 746 L CA 1.300 55.945 54.840 -0.324 0.000 0.775 746 L CB -0.520 41.274 42.059 -0.441 0.000 0.913 746 L HN 0.401 nan 8.230 nan 0.000 0.440 747 Y N -1.246 119.044 120.300 -0.017 0.000 2.490 747 Y HA 0.026 4.578 4.550 0.003 0.000 0.285 747 Y C 2.071 177.966 175.900 -0.009 0.000 1.117 747 Y CA -0.052 58.043 58.100 -0.007 0.000 1.262 747 Y CB 0.171 38.626 38.460 -0.008 0.000 1.043 747 Y HN 0.062 nan 8.280 nan 0.000 0.553 748 L N -0.443 120.830 121.223 0.083 0.000 2.554 748 L HA 0.300 4.642 4.340 0.003 0.000 0.225 748 L C 1.158 178.032 176.870 0.007 0.000 1.104 748 L CA -0.424 54.440 54.840 0.039 0.000 0.866 748 L CB -0.185 41.877 42.059 0.005 0.000 1.047 748 L HN 0.021 nan 8.230 nan 0.000 0.468 749 A N 0.303 123.117 122.820 -0.011 0.000 2.462 749 A HA 0.053 4.375 4.320 0.003 0.000 0.243 749 A C 0.653 178.263 177.584 0.043 0.000 1.076 749 A CA -0.244 51.791 52.037 -0.005 0.000 0.773 749 A CB 0.264 19.252 19.000 -0.019 0.000 1.010 749 A HN 0.139 nan 8.150 nan 0.000 0.493 750 D N 0.662 121.098 120.400 0.060 0.000 2.194 750 D HA 0.018 4.660 4.640 0.003 0.000 0.204 750 D C 0.245 176.601 176.300 0.093 0.000 0.964 750 D CA 1.365 55.410 54.000 0.075 0.000 0.846 750 D CB 0.331 41.179 40.800 0.081 0.000 0.962 750 D HN 0.774 nan 8.370 nan 0.000 0.490 751 E N -0.645 119.625 120.200 0.117 0.000 2.390 751 E HA 0.517 4.869 4.350 0.003 0.000 0.277 751 E C -1.451 175.252 176.600 0.172 0.000 0.939 751 E CA -0.757 55.736 56.400 0.156 0.000 0.769 751 E CB 3.603 33.420 29.700 0.196 0.000 1.251 751 E HN -0.191 nan 8.360 nan 0.000 0.450 752 V N 2.815 122.850 119.914 0.202 0.000 2.817 752 V HA 0.745 4.867 4.120 0.003 0.000 0.303 752 V C -2.025 174.229 176.094 0.266 0.000 1.151 752 V CA -0.491 61.903 62.300 0.157 0.000 0.929 752 V CB 1.061 32.926 31.823 0.069 0.000 1.030 752 V HN 0.693 nan 8.190 nan 0.000 0.427 753 F N 4.186 124.213 119.950 0.128 0.000 2.643 753 F HA 0.874 5.403 4.527 0.003 0.000 0.314 753 F C -1.010 174.889 175.800 0.165 0.000 1.096 753 F CA -1.268 56.798 58.000 0.111 0.000 0.953 753 F CB 1.903 40.937 39.000 0.057 0.000 1.345 753 F HN 0.474 nan 8.300 nan 0.000 0.468 754 M N 2.210 122.014 119.600 0.340 0.000 2.578 754 M HA 0.641 5.123 4.480 0.003 0.000 0.321 754 M C -0.802 175.685 176.300 0.312 0.000 1.182 754 M CA -0.794 54.653 55.300 0.244 0.000 0.965 754 M CB 2.471 35.176 32.600 0.174 0.000 1.694 754 M HN 0.835 nan 8.290 nan 0.000 0.461 755 S N 0.519 116.375 115.700 0.261 0.000 2.548 755 S HA 1.018 5.490 4.470 0.003 0.000 0.286 755 S C -0.601 174.079 174.600 0.133 0.000 1.098 755 S CA -0.638 57.679 58.200 0.195 0.000 0.930 755 S CB 2.320 65.680 63.200 0.267 0.000 1.070 755 S HN 1.088 nan 8.310 nan 0.000 0.480 756 G N 0.277 109.126 108.800 0.081 0.000 2.368 756 G HA2 0.438 4.400 3.960 0.003 0.000 0.293 756 G HA3 0.438 4.400 3.960 0.003 0.000 0.293 756 G C 0.050 175.010 174.900 0.100 0.000 1.467 756 G CA -0.166 44.988 45.100 0.091 0.000 0.804 756 G HN 0.576 nan 8.290 nan 0.000 0.535 757 T N 0.863 115.512 114.554 0.158 0.000 2.708 757 T HA 0.011 4.363 4.350 0.003 0.000 0.266 757 T C 2.711 177.519 174.700 0.181 0.000 1.037 757 T CA 2.678 64.908 62.100 0.217 0.000 1.146 757 T CB -0.274 68.733 68.868 0.231 0.000 0.865 757 T HN 0.927 nan 8.240 nan 0.000 0.435 758 A N 1.019 123.898 122.820 0.099 0.000 1.898 758 A HA 0.420 4.742 4.320 0.003 0.000 0.214 758 A C 2.465 180.021 177.584 -0.046 0.000 1.183 758 A CA 1.361 53.355 52.037 -0.072 0.000 0.622 758 A CB -0.753 17.988 19.000 -0.432 0.000 0.824 758 A HN 0.475 nan 8.150 nan 0.000 0.444 759 A N -1.400 121.417 122.820 -0.005 0.000 2.123 759 A HA 0.266 4.588 4.320 0.003 0.000 0.214 759 A C 0.933 178.568 177.584 0.085 0.000 1.152 759 A CA 1.188 53.279 52.037 0.089 0.000 0.728 759 A CB -0.279 18.799 19.000 0.130 0.000 0.814 759 A HN 0.587 nan 8.150 nan 0.000 0.464 760 E N -1.665 118.569 120.200 0.057 0.000 3.211 760 E HA -0.263 4.089 4.350 0.003 0.000 0.393 760 E C -0.367 176.164 176.600 -0.114 0.000 1.515 760 E CA 1.781 58.162 56.400 -0.031 0.000 1.385 760 E CB -1.069 28.714 29.700 0.138 0.000 1.616 760 E HN 0.473 nan 8.360 nan 0.000 0.489 761 I N 1.478 122.002 120.570 -0.076 0.000 2.495 761 I HA 0.237 4.409 4.170 0.003 0.000 0.277 761 I C -0.816 175.330 176.117 0.048 0.000 1.045 761 I CA -0.279 60.982 61.300 -0.065 0.000 1.135 761 I CB 1.574 39.415 38.000 -0.265 0.000 1.241 761 I HN 0.118 nan 8.210 nan 0.000 0.469 762 T N 7.037 121.667 114.554 0.127 0.000 2.758 762 T HA 0.366 4.718 4.350 0.003 0.000 0.285 762 T C -2.457 172.350 174.700 0.178 0.000 0.981 762 T CA -1.380 60.798 62.100 0.130 0.000 0.965 762 T CB 1.381 70.326 68.868 0.128 0.000 0.927 762 T HN 0.290 nan 8.240 nan 0.000 0.448 763 P HA 0.275 nan 4.420 nan 0.000 0.275 763 P C -0.858 176.533 177.300 0.152 0.000 1.228 763 P CA -0.425 62.773 63.100 0.163 0.000 0.786 763 P CB 0.887 32.637 31.700 0.084 0.000 0.927 764 V N 4.925 124.940 119.914 0.168 0.000 2.328 764 V HA 0.227 4.349 4.120 0.003 0.000 0.278 764 V C 1.886 178.051 176.094 0.118 0.000 1.021 764 V CA -0.396 61.984 62.300 0.134 0.000 0.838 764 V CB 0.775 32.673 31.823 0.126 0.000 0.999 764 V HN 0.600 nan 8.190 nan 0.000 0.447 765 R N 2.958 123.520 120.500 0.103 0.000 2.275 765 R HA 0.165 4.506 4.340 0.003 0.000 0.199 765 R C 0.504 176.862 176.300 0.097 0.000 0.989 765 R CA 0.661 56.816 56.100 0.091 0.000 1.016 765 R CB 0.233 30.577 30.300 0.074 0.000 0.918 765 R HN 0.660 nan 8.270 nan 0.000 0.473 766 S N -0.881 114.888 115.700 0.115 0.000 2.543 766 S HA 0.477 4.949 4.470 0.003 0.000 0.274 766 S C -1.063 173.629 174.600 0.153 0.000 1.149 766 S CA -0.986 57.293 58.200 0.132 0.000 0.866 766 S CB 2.333 65.611 63.200 0.129 0.000 1.111 766 S HN -0.070 nan 8.310 nan 0.000 0.457 767 V N 2.336 122.352 119.914 0.171 0.000 2.483 767 V HA 0.509 4.631 4.120 0.003 0.000 0.297 767 V C -0.718 175.510 176.094 0.223 0.000 1.027 767 V CA -0.493 61.906 62.300 0.165 0.000 0.855 767 V CB 1.120 33.023 31.823 0.133 0.000 0.995 767 V HN 1.105 nan 8.190 nan 0.000 0.424 768 D N 3.986 124.475 120.400 0.148 0.000 2.870 768 D HA -0.186 4.456 4.640 0.003 0.000 0.228 768 D C 1.331 177.742 176.300 0.185 0.000 1.147 768 D CA 1.899 55.987 54.000 0.146 0.000 0.757 768 D CB -1.194 39.690 40.800 0.140 0.000 1.091 768 D HN 1.494 nan 8.370 nan 0.000 0.429 769 G N -0.821 108.127 108.800 0.245 0.000 2.179 769 G HA2 -0.333 3.629 3.960 0.003 0.000 0.260 769 G HA3 -0.333 3.629 3.960 0.003 0.000 0.260 769 G C 0.358 175.305 174.900 0.078 0.000 0.977 769 G CA 0.269 45.456 45.100 0.145 0.000 0.641 769 G HN 0.537 nan 8.290 nan 0.000 0.533 770 I N 1.558 122.178 120.570 0.084 0.000 2.307 770 I HA 0.230 4.402 4.170 0.003 0.000 0.289 770 I C 0.877 177.054 176.117 0.099 0.000 1.021 770 I CA -0.551 60.780 61.300 0.051 0.000 1.224 770 I CB 1.448 39.437 38.000 -0.018 0.000 1.376 770 I HN 0.236 nan 8.210 nan 0.000 0.470 771 Q N 5.018 124.861 119.800 0.072 0.000 2.349 771 Q HA 0.118 4.460 4.340 0.003 0.000 0.287 771 Q C -0.952 175.100 176.000 0.086 0.000 1.044 771 Q CA -0.057 55.791 55.803 0.075 0.000 0.918 771 Q CB 1.062 29.832 28.738 0.053 0.000 1.242 771 Q HN 0.471 nan 8.270 nan 0.000 0.405 772 V N 4.315 124.283 119.914 0.089 0.000 2.320 772 V HA 0.257 4.379 4.120 0.003 0.000 0.265 772 V C 0.540 176.679 176.094 0.075 0.000 1.048 772 V CA 0.015 62.369 62.300 0.089 0.000 0.865 772 V CB 0.335 32.215 31.823 0.096 0.000 1.043 772 V HN 1.023 nan 8.190 nan 0.000 0.474 773 G N 4.251 113.091 108.800 0.067 0.000 2.318 773 G HA2 -0.163 3.799 3.960 0.003 0.000 0.218 773 G HA3 -0.163 3.799 3.960 0.003 0.000 0.218 773 G C 0.530 175.461 174.900 0.052 0.000 0.329 773 G CA 0.985 46.119 45.100 0.057 0.000 1.034 773 G HN 1.068 nan 8.290 nan 0.000 0.438 774 E N -1.256 118.970 120.200 0.044 0.000 4.280 774 E HA -0.209 4.143 4.350 0.003 0.000 0.363 774 E C 2.171 178.794 176.600 0.038 0.000 0.588 774 E CA 2.988 59.410 56.400 0.038 0.000 1.520 774 E CB -1.587 28.135 29.700 0.036 0.000 1.861 774 E HN 2.474 nan 8.360 nan 0.000 0.402 775 G N 0.218 109.046 108.800 0.047 0.000 2.153 775 G HA2 -0.383 3.579 3.960 0.003 0.000 0.252 775 G HA3 -0.383 3.579 3.960 0.003 0.000 0.252 775 G C 0.277 175.204 174.900 0.045 0.000 0.994 775 G CA 0.927 46.056 45.100 0.048 0.000 0.698 775 G HN 0.332 nan 8.290 nan 0.000 0.521 776 R N -1.699 118.827 120.500 0.044 0.000 2.905 776 R HA 0.602 4.944 4.340 0.003 0.000 0.260 776 R C 0.320 176.646 176.300 0.043 0.000 1.086 776 R CA -0.292 55.831 56.100 0.038 0.000 0.978 776 R CB 0.932 31.249 30.300 0.027 0.000 1.215 776 R HN 0.435 nan 8.270 nan 0.000 0.480 777 C N 1.538 120.858 119.300 0.034 0.000 2.590 777 C HA 0.306 4.768 4.460 0.003 0.000 0.411 777 C C 1.110 176.116 174.990 0.028 0.000 1.420 777 C CA 0.087 59.122 59.018 0.029 0.000 1.643 777 C CB -1.099 26.645 27.740 0.008 0.000 2.528 777 C HN 0.779 nan 8.230 nan 0.000 0.606 778 G N 6.583 115.406 108.800 0.039 0.000 2.599 778 G HA2 0.421 4.383 3.960 0.003 0.000 0.264 778 G HA3 0.421 4.383 3.960 0.003 0.000 0.264 778 G C -1.710 173.202 174.900 0.020 0.000 1.200 778 G CA -0.630 44.495 45.100 0.042 0.000 0.896 778 G HN 0.553 nan 8.290 nan 0.000 0.536 779 P HA -0.112 nan 4.420 nan 0.000 0.213 779 P C 2.107 179.412 177.300 0.008 0.000 1.170 779 P CA 0.823 63.934 63.100 0.018 0.000 0.898 779 P CB 0.053 31.770 31.700 0.029 0.000 0.787 780 V N -0.638 119.290 119.914 0.024 0.000 2.343 780 V HA -0.229 3.893 4.120 0.003 0.000 0.247 780 V C 2.307 178.364 176.094 -0.061 0.000 1.051 780 V CA 2.511 64.821 62.300 0.016 0.000 1.036 780 V CB -1.899 29.967 31.823 0.072 0.000 0.654 780 V HN 0.195 nan 8.190 nan 0.000 0.451 781 T N -0.654 113.840 114.554 -0.101 0.000 2.746 781 T HA -0.192 4.160 4.350 0.003 0.000 0.267 781 T C 2.069 176.621 174.700 -0.245 0.000 1.039 781 T CA 1.225 63.120 62.100 -0.341 0.000 1.142 781 T CB -0.212 68.493 68.868 -0.272 0.000 0.866 781 T HN 0.232 nan 8.240 nan 0.000 0.444 782 K N 1.247 121.581 120.400 -0.109 0.000 2.026 782 K HA 0.009 4.331 4.320 0.003 0.000 0.208 782 K C 2.509 179.086 176.600 -0.039 0.000 1.048 782 K CA 1.251 57.504 56.287 -0.057 0.000 0.929 782 K CB -0.279 32.207 32.500 -0.023 0.000 0.713 782 K HN 0.320 nan 8.250 nan 0.000 0.439 783 R N 0.215 120.694 120.500 -0.035 0.000 2.091 783 R HA -0.070 4.272 4.340 0.003 0.000 0.238 783 R C 2.472 178.762 176.300 -0.017 0.000 1.136 783 R CA 1.474 57.566 56.100 -0.013 0.000 0.959 783 R CB -0.381 29.916 30.300 -0.004 0.000 0.856 783 R HN 0.209 nan 8.270 nan 0.000 0.437 784 I N 0.722 121.246 120.570 -0.075 0.000 2.315 784 I HA -0.264 3.908 4.170 0.003 0.000 0.248 784 I C 2.467 178.553 176.117 -0.052 0.000 1.117 784 I CA 1.277 62.519 61.300 -0.097 0.000 1.404 784 I CB -0.268 37.591 38.000 -0.234 0.000 1.071 784 I HN 0.255 nan 8.210 nan 0.000 0.419 785 Q N 0.359 120.127 119.800 -0.052 0.000 2.050 785 Q HA -0.258 4.084 4.340 0.003 0.000 0.202 785 Q C 2.271 178.447 176.000 0.292 0.000 0.980 785 Q CA 1.530 57.411 55.803 0.131 0.000 0.840 785 Q CB -0.115 28.701 28.738 0.129 0.000 0.898 785 Q HN 0.567 nan 8.270 nan 0.000 0.424 786 Q N -0.216 119.680 119.800 0.161 0.000 2.124 786 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 786 Q C 2.014 178.087 176.000 0.122 0.000 0.977 786 Q CA 1.280 57.171 55.803 0.147 0.000 0.850 786 Q CB -0.130 28.650 28.738 0.070 0.000 0.901 786 Q HN 0.350 nan 8.270 nan 0.000 0.429 787 A N 0.148 123.021 122.820 0.090 0.000 1.929 787 A HA -0.156 4.166 4.320 0.003 0.000 0.216 787 A C 1.792 179.406 177.584 0.049 0.000 1.176 787 A CA 0.835 52.913 52.037 0.067 0.000 0.628 787 A CB -0.563 18.480 19.000 0.073 0.000 0.816 787 A HN 0.433 nan 8.150 nan 0.000 0.444 788 F N -0.522 119.361 119.950 -0.111 0.000 2.098 788 F HA -0.040 4.489 4.527 0.003 0.000 0.294 788 F C 1.740 177.316 175.800 -0.373 0.000 1.107 788 F CA 1.474 59.305 58.000 -0.281 0.000 1.234 788 F CB -0.296 38.448 39.000 -0.427 0.000 1.002 788 F HN 0.189 nan 8.300 nan 0.000 0.472 789 F N 0.564 120.516 119.950 0.003 0.000 2.502 789 F HA 0.088 4.617 4.527 0.004 0.000 0.298 789 F C 2.564 178.299 175.800 -0.109 0.000 1.111 789 F CA 0.998 58.993 58.000 -0.008 0.000 1.445 789 F CB -1.248 37.822 39.000 0.116 0.000 1.081 789 F HN 0.064 nan 8.300 nan 0.000 0.558 790 G N -0.165 108.630 108.800 -0.007 0.000 2.509 790 G HA2 -0.143 3.819 3.960 0.003 0.000 0.218 790 G HA3 -0.143 3.819 3.960 0.003 0.000 0.218 790 G C 1.711 176.475 174.900 -0.228 0.000 1.124 790 G CA 0.297 45.354 45.100 -0.071 0.000 0.776 790 G HN 0.338 nan 8.290 nan 0.000 0.547 791 L N -0.781 120.159 121.223 -0.472 0.000 2.201 791 L HA 0.075 4.417 4.340 0.003 0.000 0.212 791 L C 2.005 178.489 176.870 -0.644 0.000 1.105 791 L CA 0.726 55.189 54.840 -0.629 0.000 0.775 791 L CB -0.217 41.265 42.059 -0.961 0.000 0.913 791 L HN 0.242 nan 8.230 nan 0.000 0.440 792 F N -1.884 118.002 119.950 -0.106 0.000 2.765 792 F HA 0.039 4.568 4.527 0.003 0.000 0.302 792 F C 1.966 177.814 175.800 0.081 0.000 1.111 792 F CA 0.197 58.212 58.000 0.025 0.000 1.359 792 F CB -0.095 38.857 39.000 -0.081 0.000 1.097 792 F HN -0.114 nan 8.300 nan 0.000 0.577 793 T N -1.549 112.993 114.554 -0.019 0.000 2.990 793 T HA 0.304 4.656 4.350 0.003 0.000 0.250 793 T C 1.853 176.268 174.700 -0.474 0.000 1.041 793 T CA 0.783 62.824 62.100 -0.099 0.000 1.010 793 T CB 0.538 69.387 68.868 -0.032 0.000 1.003 793 T HN 0.379 nan 8.240 nan 0.000 0.499 794 G N 1.809 110.179 108.800 -0.717 0.000 2.213 794 G HA2 -0.254 3.708 3.960 0.003 0.000 0.236 794 G HA3 -0.254 3.708 3.960 0.003 0.000 0.236 794 G C 0.811 175.523 174.900 -0.312 0.000 0.991 794 G CA 0.427 45.043 45.100 -0.807 0.000 0.629 794 G HN 0.509 nan 8.290 nan 0.000 0.517 795 E N 0.228 120.301 120.200 -0.213 0.000 2.110 795 E HA -0.002 4.350 4.350 0.003 0.000 0.193 795 E C 0.599 177.143 176.600 -0.094 0.000 0.988 795 E CA 1.306 57.636 56.400 -0.115 0.000 0.804 795 E CB -0.061 29.596 29.700 -0.072 0.000 0.745 795 E HN 0.480 nan 8.360 nan 0.000 0.458 796 T N 1.373 115.862 114.554 -0.108 0.000 2.743 796 T HA 0.149 4.501 4.350 0.003 0.000 0.292 796 T C -0.338 174.316 174.700 -0.076 0.000 0.972 796 T CA -0.439 61.622 62.100 -0.064 0.000 0.967 796 T CB 1.509 70.352 68.868 -0.041 0.000 0.926 796 T HN 0.042 nan 8.240 nan 0.000 0.459 797 E N 2.476 122.629 120.200 -0.078 0.000 2.344 797 E HA -0.005 4.347 4.350 0.003 0.000 0.270 797 E C -0.378 176.144 176.600 -0.129 0.000 1.021 797 E CA -0.473 55.862 56.400 -0.108 0.000 0.887 797 E CB 0.520 30.133 29.700 -0.145 0.000 0.997 797 E HN 0.462 nan 8.360 nan 0.000 0.429 798 D N 4.559 124.902 120.400 -0.095 0.000 2.508 798 D HA 0.017 4.658 4.640 0.003 0.000 0.224 798 D C 0.292 176.404 176.300 -0.313 0.000 1.171 798 D CA 0.179 54.132 54.000 -0.079 0.000 1.006 798 D CB 0.230 41.045 40.800 0.026 0.000 1.073 798 D HN 0.356 nan 8.370 nan 0.000 0.513 799 K N 1.732 121.663 120.400 -0.782 0.000 2.365 799 K HA -0.027 4.295 4.320 0.003 0.000 0.199 799 K C 1.018 177.046 176.600 -0.953 0.000 1.045 799 K CA 0.617 56.299 56.287 -1.009 0.000 0.962 799 K CB 0.376 32.019 32.500 -1.428 0.000 0.759 799 K HN 0.566 nan 8.250 nan 0.000 0.469 800 W N 0.333 121.280 121.300 -0.589 0.000 3.107 800 W HA 0.224 4.886 4.660 0.003 0.000 0.293 800 W C 0.612 176.896 176.519 -0.392 0.000 1.239 800 W CA 0.147 57.133 57.345 -0.598 0.000 1.653 800 W CB 0.256 29.051 29.460 -1.109 0.000 1.068 800 W HN 0.201 nan 8.180 nan 0.000 0.615 801 G N 0.871 109.613 108.800 -0.096 0.000 2.248 801 G HA2 -0.273 3.689 3.960 0.003 0.000 0.263 801 G HA3 -0.273 3.689 3.960 0.003 0.000 0.263 801 G C 0.232 175.255 174.900 0.205 0.000 1.082 801 G CA 0.033 45.158 45.100 0.043 0.000 0.863 801 G HN 0.218 nan 8.290 nan 0.000 0.495 802 W N -0.456 120.922 121.300 0.131 0.000 2.770 802 W HA 0.355 5.016 4.660 0.003 0.000 0.256 802 W C 1.357 177.912 176.519 0.060 0.000 1.291 802 W CA -0.046 57.298 57.345 -0.003 0.000 1.396 802 W CB -0.095 29.315 29.460 -0.083 0.000 1.114 802 W HN 0.292 nan 8.180 nan 0.000 0.637 803 L N 1.646 123.078 121.223 0.348 0.000 2.255 803 L HA 0.214 4.556 4.340 0.003 0.000 0.289 803 L C -0.514 176.495 176.870 0.232 0.000 1.046 803 L CA -0.213 54.820 54.840 0.322 0.000 0.816 803 L CB 0.627 42.854 42.059 0.280 0.000 1.197 803 L HN -0.302 nan 8.230 nan 0.000 0.427 804 D N 3.231 123.777 120.400 0.243 0.000 2.373 804 D HA 0.160 4.801 4.640 0.003 0.000 0.227 804 D C -0.295 176.116 176.300 0.185 0.000 1.091 804 D CA -0.344 53.776 54.000 0.201 0.000 0.840 804 D CB 0.955 41.907 40.800 0.252 0.000 1.060 804 D HN 0.387 nan 8.370 nan 0.000 0.502 805 Q N 2.573 122.452 119.800 0.131 0.000 2.311 805 Q HA 0.074 4.416 4.340 0.003 0.000 0.272 805 Q C 0.846 176.907 176.000 0.102 0.000 1.012 805 Q CA -0.327 55.539 55.803 0.105 0.000 0.891 805 Q CB 1.998 30.776 28.738 0.066 0.000 1.201 805 Q HN 0.455 nan 8.270 nan 0.000 0.391 806 V N 2.309 122.279 119.914 0.094 0.000 2.488 806 V HA -0.131 3.991 4.120 0.003 0.000 0.246 806 V C 0.308 176.440 176.094 0.063 0.000 1.046 806 V CA 0.950 63.299 62.300 0.083 0.000 1.053 806 V CB -0.562 31.303 31.823 0.070 0.000 0.679 806 V HN 0.901 nan 8.190 nan 0.000 0.458 807 N N 0.000 118.733 118.700 0.055 0.000 1.763 807 N HA 0.000 4.742 4.740 0.003 0.000 0.220 807 N CA 0.000 53.076 53.050 0.043 0.000 0.885 807 N CB 0.000 38.510 38.487 0.038 0.000 1.341 807 N HN 0.000 nan 8.380 nan 0.000 0.667