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 1wlh_1_A DATA FIRST_RESID 547 DATA SEQUENCE PAADPEKSYA EGPGLDGGEC FQPSKFKIHA VDPDGVXXXD GGDGFVVTIE DATA SEQUENCE GPAPVDPVMV DNGDGTYDVE FEPKEAGDYV INLTLDGDNV NGFPKTVTVK DATA SEQUENCE PAPSAEHSYA EGEGLVKVFD NAPAEFTIFA VDTKGVARTD GGDPFEVAIN DATA SEQUENCE GPDGLVVDAK VTDNNDGTYG VVYDAPVEGN YNVNVTLRGN PIKNMPIDVK DATA SEQUENCE CIEGANGEDS SFGSFTFTVA AKNKKGEVKT YGGDKFEVSI TGPAEEITLD DATA SEQUENCE AIDNQDGTYT AAYSLVGNGR FSTGVKLNGK HIEGSPFKQV LGNPGKKNPE DATA SEQUENCE VKSFTTTRTA N 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 547 P HA 0.000 nan 4.420 nan 0.000 0.216 547 P C 0.000 177.316 177.300 0.026 0.000 1.155 547 P CA 0.000 63.114 63.100 0.023 0.000 0.800 547 P CB 0.000 31.717 31.700 0.028 0.000 0.726 548 A N 1.028 123.857 122.820 0.015 0.000 2.267 548 A HA 0.834 5.156 4.320 0.002 0.000 0.271 548 A C 0.649 178.236 177.584 0.005 0.000 1.131 548 A CA 0.127 52.167 52.037 0.005 0.000 0.818 548 A CB 0.188 19.191 19.000 0.006 0.000 1.118 548 A HN 0.622 nan 8.150 nan 0.000 0.501 549 A N -0.677 122.129 122.820 -0.024 0.000 2.272 549 A HA 0.521 4.842 4.320 0.002 0.000 0.275 549 A C -0.266 177.315 177.584 -0.004 0.000 1.096 549 A CA 0.051 52.079 52.037 -0.015 0.000 0.822 549 A CB 0.094 19.036 19.000 -0.096 0.000 1.088 549 A HN 0.830 nan 8.150 nan 0.000 0.495 550 D N -0.817 119.606 120.400 0.038 0.000 2.192 550 D HA 0.539 5.181 4.640 0.002 0.000 0.246 550 D C -1.982 174.340 176.300 0.037 0.000 1.042 550 D CA -1.675 52.347 54.000 0.037 0.000 0.847 550 D CB 1.721 42.560 40.800 0.065 0.000 1.186 550 D HN 0.086 nan 8.370 nan 0.000 0.461 551 P HA -0.060 nan 4.420 nan 0.000 0.217 551 P C 0.590 177.950 177.300 0.100 0.000 1.151 551 P CA 0.915 64.030 63.100 0.026 0.000 0.828 551 P CB 0.408 32.111 31.700 0.005 0.000 0.788 552 E N -0.676 119.579 120.200 0.093 0.000 2.132 552 E HA 0.025 4.376 4.350 0.002 0.000 0.193 552 E C 2.052 178.733 176.600 0.136 0.000 0.951 552 E CA 0.968 57.432 56.400 0.107 0.000 0.843 552 E CB -0.719 29.025 29.700 0.075 0.000 0.807 552 E HN 0.122 nan 8.360 nan 0.000 0.467 553 K N 1.556 122.033 120.400 0.128 0.000 2.551 553 K HA 0.062 4.383 4.320 0.002 0.000 0.192 553 K C 1.091 177.824 176.600 0.222 0.000 1.027 553 K CA 0.722 57.098 56.287 0.149 0.000 1.059 553 K CB -0.589 31.980 32.500 0.114 0.000 0.831 553 K HN 0.128 nan 8.250 nan 0.000 0.508 554 S N 0.742 116.577 115.700 0.225 0.000 2.532 554 S HA 0.527 4.998 4.470 0.002 0.000 0.318 554 S C 0.132 174.866 174.600 0.223 0.000 1.083 554 S CA -1.047 57.286 58.200 0.222 0.000 1.131 554 S CB -0.547 62.784 63.200 0.218 0.000 0.973 554 S HN 0.489 nan 8.310 nan 0.000 0.468 555 Y N 2.583 122.977 120.300 0.157 0.000 2.230 555 Y HA 0.786 5.338 4.550 0.002 0.000 0.354 555 Y C 0.090 176.111 175.900 0.202 0.000 1.343 555 Y CA -0.976 57.215 58.100 0.151 0.000 1.693 555 Y CB -0.161 38.336 38.460 0.063 0.000 1.553 555 Y HN 0.827 nan 8.280 nan 0.000 0.599 556 A N 0.481 123.513 122.820 0.353 0.000 2.515 556 A HA 0.745 5.067 4.320 0.002 0.000 0.298 556 A C -1.358 176.453 177.584 0.379 0.000 1.059 556 A CA -0.563 51.683 52.037 0.349 0.000 0.698 556 A CB 1.649 20.913 19.000 0.438 0.000 1.289 556 A HN 0.940 nan 8.150 nan 0.000 0.404 557 E N 0.192 120.618 120.200 0.377 0.000 2.433 557 E HA 0.825 5.176 4.350 0.002 0.000 0.278 557 E C -0.323 176.456 176.600 0.297 0.000 0.976 557 E CA -0.367 56.191 56.400 0.263 0.000 0.793 557 E CB 1.484 31.310 29.700 0.210 0.000 1.311 557 E HN 2.140 nan 8.360 nan 0.000 0.460 558 G N 0.386 109.305 108.800 0.198 0.000 2.329 558 G HA2 0.317 4.278 3.960 0.002 0.000 0.308 558 G HA3 0.317 4.278 3.960 0.002 0.000 0.308 558 G C -3.087 171.891 174.900 0.129 0.000 1.587 558 G CA -0.809 44.412 45.100 0.201 0.000 0.978 558 G HN 0.510 nan 8.290 nan 0.000 0.685 559 P HA 0.373 nan 4.420 nan 0.000 0.264 559 P C 1.189 178.522 177.300 0.055 0.000 1.193 559 P CA 2.043 65.174 63.100 0.051 0.000 0.763 559 P CB 0.994 32.712 31.700 0.031 0.000 0.810 560 G N 2.812 111.627 108.800 0.024 0.000 2.234 560 G HA2 -0.271 3.691 3.960 0.002 0.000 0.235 560 G HA3 -0.271 3.691 3.960 0.002 0.000 0.235 560 G C 0.387 175.325 174.900 0.063 0.000 0.997 560 G CA 0.187 45.291 45.100 0.007 0.000 0.623 560 G HN 0.605 nan 8.290 nan 0.000 0.514 561 L N -0.516 120.728 121.223 0.034 0.000 2.791 561 L HA 0.560 4.902 4.340 0.002 0.000 0.239 561 L C 0.757 177.598 176.870 -0.049 0.000 1.203 561 L CA 0.442 55.246 54.840 -0.060 0.000 1.002 561 L CB 0.168 42.060 42.059 -0.278 0.000 1.295 561 L HN 0.037 nan 8.230 nan 0.000 0.504 562 D N -0.563 119.831 120.400 -0.010 0.000 2.415 562 D HA 0.356 4.998 4.640 0.002 0.000 0.269 562 D C 0.750 177.052 176.300 0.003 0.000 1.099 562 D CA 0.909 54.901 54.000 -0.012 0.000 0.865 562 D CB 1.392 42.187 40.800 -0.009 0.000 1.359 562 D HN 0.421 nan 8.370 nan 0.000 0.506 563 G N -1.007 107.800 108.800 0.011 0.000 2.664 563 G HA2 0.592 4.554 3.960 0.002 0.000 0.303 563 G HA3 0.592 4.554 3.960 0.002 0.000 0.303 563 G C -0.766 174.142 174.900 0.014 0.000 1.243 563 G CA -0.053 45.059 45.100 0.020 0.000 0.826 563 G HN 0.286 nan 8.290 nan 0.000 0.498 564 G N -1.485 107.321 108.800 0.011 0.000 2.548 564 G HA2 0.619 4.581 3.960 0.002 0.000 0.301 564 G HA3 0.619 4.581 3.960 0.002 0.000 0.301 564 G C -1.961 172.931 174.900 -0.013 0.000 1.349 564 G CA 0.060 45.146 45.100 -0.024 0.000 0.792 564 G HN 0.721 nan 8.290 nan 0.000 0.481 565 E N -1.367 118.810 120.200 -0.039 0.000 2.363 565 E HA 0.345 4.697 4.350 0.002 0.000 0.281 565 E C 0.664 177.225 176.600 -0.065 0.000 0.953 565 E CA -0.759 55.629 56.400 -0.021 0.000 0.778 565 E CB 1.628 31.325 29.700 -0.004 0.000 1.220 565 E HN 0.472 nan 8.360 nan 0.000 0.431 566 C N 2.506 121.766 119.300 -0.067 0.000 2.396 566 C HA -0.126 4.335 4.460 0.002 0.000 0.277 566 C C 1.444 176.089 174.990 -0.574 0.000 1.231 566 C CA 0.660 59.517 59.018 -0.268 0.000 1.775 566 C CB -0.893 26.729 27.740 -0.197 0.000 2.036 566 C HN 0.576 nan 8.230 nan 0.000 0.484 567 F N -1.176 118.765 119.950 -0.016 0.000 2.772 567 F HA 0.259 4.788 4.527 0.002 0.000 0.316 567 F C 0.686 176.461 175.800 -0.042 0.000 1.114 567 F CA -0.119 57.868 58.000 -0.022 0.000 1.191 567 F CB -0.003 38.986 39.000 -0.017 0.000 1.065 567 F HN 0.067 nan 8.300 nan 0.000 0.534 568 Q N 2.678 122.500 119.800 0.037 0.000 2.230 568 Q HA 0.350 4.692 4.340 0.002 0.000 0.253 568 Q C -2.510 173.438 176.000 -0.088 0.000 0.919 568 Q CA -2.338 53.458 55.803 -0.012 0.000 0.908 568 Q CB 1.248 29.972 28.738 -0.022 0.000 1.245 568 Q HN -0.038 nan 8.270 nan 0.000 0.437 569 P HA 0.126 nan 4.420 nan 0.000 0.275 569 P C -0.887 176.280 177.300 -0.222 0.000 1.227 569 P CA -0.258 62.752 63.100 -0.150 0.000 0.781 569 P CB 0.794 32.437 31.700 -0.095 0.000 0.906 570 S N 3.104 118.563 115.700 -0.403 0.000 2.594 570 S HA 0.311 4.783 4.470 0.002 0.000 0.322 570 S C -0.133 174.250 174.600 -0.362 0.000 1.085 570 S CA -0.809 57.100 58.200 -0.486 0.000 1.116 570 S CB 0.644 63.274 63.200 -0.950 0.000 0.979 570 S HN 0.302 nan 8.310 nan 0.000 0.465 571 K N 2.681 123.015 120.400 -0.109 0.000 2.123 571 K HA 0.741 5.062 4.320 0.002 0.000 0.259 571 K C -0.749 175.966 176.600 0.192 0.000 0.960 571 K CA -0.673 55.602 56.287 -0.022 0.000 0.872 571 K CB 1.339 33.822 32.500 -0.029 0.000 1.079 571 K HN 0.612 nan 8.250 nan 0.000 0.440 572 F N -1.288 118.689 119.950 0.046 0.000 2.711 572 F HA 0.581 5.110 4.527 0.002 0.000 0.313 572 F C -1.369 174.478 175.800 0.077 0.000 1.141 572 F CA -1.316 56.735 58.000 0.084 0.000 0.941 572 F CB 1.519 40.603 39.000 0.140 0.000 1.349 572 F HN 0.264 nan 8.300 nan 0.000 0.464 573 K N 2.249 122.814 120.400 0.276 0.000 2.426 573 K HA 0.588 4.909 4.320 0.002 0.000 0.254 573 K C -1.466 175.268 176.600 0.223 0.000 0.936 573 K CA -0.670 55.689 56.287 0.120 0.000 0.801 573 K CB 1.510 34.094 32.500 0.139 0.000 1.139 573 K HN 0.724 nan 8.250 nan 0.000 0.424 574 I N 4.070 124.653 120.570 0.023 0.000 2.365 574 I HA 0.167 4.339 4.170 0.002 0.000 0.291 574 I C -0.498 175.524 176.117 -0.158 0.000 1.004 574 I CA -0.680 60.582 61.300 -0.063 0.000 1.311 574 I CB 0.983 38.767 38.000 -0.361 0.000 1.401 574 I HN 0.635 nan 8.210 nan 0.000 0.491 575 H N 4.253 123.105 119.070 -0.364 0.000 2.725 575 H HA 0.493 5.050 4.556 0.002 0.000 0.283 575 H C 0.151 175.310 175.328 -0.281 0.000 1.110 575 H CA -0.383 55.414 56.048 -0.419 0.000 1.289 575 H CB 1.197 30.415 29.762 -0.907 0.000 1.400 575 H HN 0.723 nan 8.280 nan 0.000 0.493 576 A N 3.069 125.917 122.820 0.046 0.000 2.440 576 A HA 0.549 4.870 4.320 0.002 0.000 0.251 576 A C -0.164 177.520 177.584 0.168 0.000 1.089 576 A CA -0.194 51.988 52.037 0.242 0.000 0.779 576 A CB 0.218 19.505 19.000 0.479 0.000 1.022 576 A HN 0.464 nan 8.150 nan 0.000 0.492 577 V N 1.470 121.491 119.914 0.179 0.000 3.160 577 V HA 0.509 4.631 4.120 0.002 0.000 0.310 577 V C -0.096 176.072 176.094 0.123 0.000 1.181 577 V CA -0.379 62.007 62.300 0.144 0.000 1.047 577 V CB 2.110 34.031 31.823 0.164 0.000 1.068 577 V HN 0.988 nan 8.190 nan 0.000 0.441 578 D N 0.149 120.607 120.400 0.097 0.000 3.165 578 D HA 0.187 4.828 4.640 0.002 0.000 0.264 578 D C -1.791 174.549 176.300 0.065 0.000 1.363 578 D CA 0.658 54.701 54.000 0.071 0.000 1.166 578 D CB -0.192 40.642 40.800 0.058 0.000 1.291 578 D HN 0.516 nan 8.370 nan 0.000 0.390 579 P HA 0.179 nan 4.420 nan 0.000 0.230 579 P C -0.801 176.555 177.300 0.094 0.000 1.076 579 P CA 0.638 63.782 63.100 0.074 0.000 1.022 579 P CB 0.873 32.607 31.700 0.057 0.000 0.996 580 D N -1.377 119.074 120.400 0.084 0.000 2.350 580 D HA 0.525 5.166 4.640 0.002 0.000 0.238 580 D C 0.962 177.313 176.300 0.086 0.000 0.989 580 D CA -0.441 53.612 54.000 0.087 0.000 0.921 580 D CB 1.290 42.130 40.800 0.067 0.000 1.297 580 D HN 0.241 nan 8.370 nan 0.000 0.490 581 G N -0.392 108.462 108.800 0.090 0.000 2.866 581 G HA2 -0.106 3.856 3.960 0.002 0.000 0.274 581 G HA3 -0.106 3.856 3.960 0.002 0.000 0.274 581 G C -0.097 174.850 174.900 0.078 0.000 1.413 581 G CA 0.765 45.910 45.100 0.075 0.000 0.997 581 G HN 1.477 nan 8.290 nan 0.000 0.559 587 G N -0.422 108.404 108.800 0.043 0.000 2.507 587 G HA2 0.131 4.093 3.960 0.002 0.000 0.205 587 G HA3 0.131 4.093 3.960 0.002 0.000 0.205 587 G C 0.782 175.787 174.900 0.175 0.000 0.996 587 G CA -0.023 45.120 45.100 0.071 0.000 0.776 587 G HN 0.630 nan 8.290 nan 0.000 0.532 588 G N -0.078 108.825 108.800 0.171 0.000 2.825 588 G HA2 0.343 4.305 3.960 0.002 0.000 0.241 588 G HA3 0.343 4.305 3.960 0.002 0.000 0.241 588 G C 0.021 175.043 174.900 0.204 0.000 1.239 588 G CA 0.887 46.072 45.100 0.142 0.000 0.859 588 G HN 0.513 nan 8.290 nan 0.000 0.598 589 D N -1.367 119.079 120.400 0.076 0.000 3.100 589 D HA 0.343 4.984 4.640 0.002 0.000 0.350 589 D C 1.297 177.553 176.300 -0.074 0.000 1.310 589 D CA 0.368 54.399 54.000 0.052 0.000 0.741 589 D CB -0.307 40.540 40.800 0.079 0.000 1.248 589 D HN 0.445 nan 8.370 nan 0.000 0.527 590 G N -0.083 108.579 108.800 -0.231 0.000 2.539 590 G HA2 0.038 3.999 3.960 0.002 0.000 0.215 590 G HA3 0.038 3.999 3.960 0.002 0.000 0.215 590 G C 0.500 175.190 174.900 -0.350 0.000 1.141 590 G CA -0.100 44.802 45.100 -0.330 0.000 0.806 590 G HN 0.227 nan 8.290 nan 0.000 0.533 591 F N -0.167 119.635 119.950 -0.247 0.000 2.589 591 F HA 0.442 4.970 4.527 0.002 0.000 0.352 591 F C 0.444 176.126 175.800 -0.197 0.000 1.168 591 F CA 0.067 57.911 58.000 -0.260 0.000 1.353 591 F CB 1.031 39.779 39.000 -0.421 0.000 1.116 591 F HN -0.064 nan 8.300 nan 0.000 0.608 592 V N 3.669 123.601 119.914 0.030 0.000 2.882 592 V HA 0.613 4.734 4.120 0.002 0.000 0.295 592 V C -1.683 174.390 176.094 -0.035 0.000 1.273 592 V CA -0.764 61.526 62.300 -0.018 0.000 0.949 592 V CB 2.053 33.855 31.823 -0.035 0.000 1.071 592 V HN 0.779 nan 8.190 nan 0.000 0.432 593 V N 3.775 123.669 119.914 -0.034 0.000 2.628 593 V HA 1.037 5.159 4.120 0.002 0.000 0.306 593 V C -0.315 175.752 176.094 -0.045 0.000 1.045 593 V CA 0.377 62.654 62.300 -0.038 0.000 0.905 593 V CB 1.907 33.742 31.823 0.019 0.000 0.997 593 V HN 1.432 nan 8.190 nan 0.000 0.436 594 T N 2.663 117.184 114.554 -0.055 0.000 2.893 594 T HA 0.798 5.149 4.350 0.002 0.000 0.293 594 T C -0.865 173.789 174.700 -0.076 0.000 1.027 594 T CA -0.535 61.532 62.100 -0.055 0.000 0.988 594 T CB 1.577 70.425 68.868 -0.033 0.000 1.043 594 T HN 0.798 nan 8.240 nan 0.000 0.461 595 I N 2.310 122.825 120.570 -0.092 0.000 2.503 595 I HA 0.342 4.514 4.170 0.002 0.000 0.282 595 I C -0.728 175.398 176.117 0.016 0.000 1.059 595 I CA -0.633 60.609 61.300 -0.097 0.000 1.081 595 I CB 1.730 39.518 38.000 -0.353 0.000 1.210 595 I HN 0.684 nan 8.210 nan 0.000 0.450 596 E N 4.083 124.303 120.200 0.034 0.000 2.214 596 E HA 0.865 5.216 4.350 0.002 0.000 0.274 596 E C 0.120 176.704 176.600 -0.028 0.000 0.977 596 E CA -0.598 55.812 56.400 0.016 0.000 0.827 596 E CB 2.026 31.719 29.700 -0.013 0.000 1.130 596 E HN 0.678 nan 8.360 nan 0.000 0.394 597 G N 1.313 110.015 108.800 -0.163 0.000 2.342 597 G HA2 0.240 4.202 3.960 0.002 0.000 0.297 597 G HA3 0.240 4.202 3.960 0.002 0.000 0.297 597 G C -2.594 172.042 174.900 -0.440 0.000 1.313 597 G CA -1.006 43.761 45.100 -0.554 0.000 0.830 597 G HN 0.351 nan 8.290 nan 0.000 0.506 598 P HA 0.385 nan 4.420 nan 0.000 0.301 598 P C 0.128 177.361 177.300 -0.111 0.000 1.560 598 P CA 1.354 64.314 63.100 -0.233 0.000 0.784 598 P CB -0.296 31.287 31.700 -0.195 0.000 1.715 599 A N -0.450 122.326 122.820 -0.072 0.000 2.456 599 A HA 0.661 4.982 4.320 0.002 0.000 0.294 599 A C -3.181 174.441 177.584 0.065 0.000 1.057 599 A CA -1.055 51.004 52.037 0.038 0.000 0.623 599 A CB 0.205 19.283 19.000 0.131 0.000 1.338 599 A HN -0.066 nan 8.150 nan 0.000 0.464 600 P HA 0.723 nan 4.420 nan 0.000 0.283 600 P C -1.136 176.234 177.300 0.117 0.000 1.278 600 P CA -0.644 62.502 63.100 0.078 0.000 0.834 600 P CB 1.499 33.229 31.700 0.050 0.000 1.150 601 V N 0.785 120.755 119.914 0.093 0.000 2.841 601 V HA 0.108 4.229 4.120 0.002 0.000 0.258 601 V C -1.176 174.939 176.094 0.035 0.000 0.973 601 V CA -0.616 61.734 62.300 0.084 0.000 0.921 601 V CB 1.164 33.041 31.823 0.089 0.000 1.053 601 V HN 0.473 nan 8.190 nan 0.000 0.498 602 D N 6.586 127.013 120.400 0.044 0.000 2.338 602 D HA 0.332 4.974 4.640 0.002 0.000 0.255 602 D C -1.989 174.342 176.300 0.051 0.000 1.237 602 D CA -0.637 53.382 54.000 0.031 0.000 0.883 602 D CB 1.701 42.518 40.800 0.029 0.000 1.087 602 D HN 0.330 nan 8.370 nan 0.000 0.485 603 P HA 0.203 nan 4.420 nan 0.000 0.294 603 P C -0.501 176.830 177.300 0.051 0.000 1.294 603 P CA -0.627 62.525 63.100 0.086 0.000 0.827 603 P CB 1.468 33.178 31.700 0.017 0.000 0.992 604 V N 4.331 124.280 119.914 0.057 0.000 2.461 604 V HA 0.232 4.353 4.120 0.002 0.000 0.275 604 V C 1.057 177.143 176.094 -0.014 0.000 1.047 604 V CA -0.224 62.086 62.300 0.016 0.000 0.955 604 V CB 0.950 32.779 31.823 0.010 0.000 0.988 604 V HN 0.629 nan 8.190 nan 0.000 0.471 605 M N 6.082 125.669 119.600 -0.021 0.000 3.494 605 M HA 0.334 4.816 4.480 0.002 0.000 0.213 605 M C -0.313 175.980 176.300 -0.011 0.000 1.255 605 M CA -0.293 54.985 55.300 -0.037 0.000 1.360 605 M CB 0.573 33.150 32.600 -0.039 0.000 1.138 605 M HN 0.578 nan 8.290 nan 0.000 0.615 606 V N 2.914 122.812 119.914 -0.026 0.000 2.540 606 V HA -0.025 4.096 4.120 0.002 0.000 0.297 606 V C 0.361 176.447 176.094 -0.013 0.000 1.024 606 V CA 1.165 63.453 62.300 -0.019 0.000 1.105 606 V CB 0.906 32.708 31.823 -0.034 0.000 0.938 606 V HN 0.735 nan 8.190 nan 0.000 0.482 607 D N 3.792 124.202 120.400 0.017 0.000 3.105 607 D HA 0.166 4.807 4.640 0.002 0.000 0.291 607 D C 0.064 176.311 176.300 -0.088 0.000 1.218 607 D CA 0.701 54.770 54.000 0.114 0.000 1.029 607 D CB 0.555 41.484 40.800 0.215 0.000 1.207 607 D HN 0.837 nan 8.370 nan 0.000 0.437 608 N N -1.089 117.522 118.700 -0.147 0.000 2.708 608 N HA 0.457 5.199 4.740 0.002 0.000 0.257 608 N C 0.110 175.497 175.510 -0.206 0.000 1.373 608 N CA -0.449 52.400 53.050 -0.334 0.000 0.843 608 N CB 2.153 40.424 38.487 -0.359 0.000 1.503 608 N HN 0.211 nan 8.380 nan 0.000 0.504 609 G N 0.070 108.726 108.800 -0.240 0.000 3.262 609 G HA2 0.113 4.074 3.960 0.002 0.000 0.148 609 G HA3 0.113 4.074 3.960 0.002 0.000 0.148 609 G C -1.216 173.595 174.900 -0.148 0.000 1.197 609 G CA 0.093 45.102 45.100 -0.153 0.000 1.469 609 G HN 0.802 nan 8.290 nan 0.000 0.717 610 D N 1.206 121.518 120.400 -0.146 0.000 2.341 610 D HA 0.303 4.945 4.640 0.002 0.000 0.235 610 D C 1.499 177.647 176.300 -0.253 0.000 1.265 610 D CA 0.436 54.346 54.000 -0.149 0.000 0.888 610 D CB 0.040 40.766 40.800 -0.124 0.000 1.192 610 D HN 0.684 nan 8.370 nan 0.000 0.462 611 G N -0.723 107.966 108.800 -0.185 0.000 3.158 611 G HA2 0.094 4.055 3.960 0.002 0.000 0.204 611 G HA3 0.094 4.055 3.960 0.002 0.000 0.204 611 G C 0.600 175.303 174.900 -0.328 0.000 1.226 611 G CA 0.793 45.785 45.100 -0.180 0.000 1.039 611 G HN 0.837 nan 8.290 nan 0.000 0.496 612 T N -2.471 111.745 114.554 -0.563 0.000 2.932 612 T HA 0.705 5.056 4.350 0.002 0.000 0.289 612 T C -1.069 173.099 174.700 -0.886 0.000 1.039 612 T CA -0.957 60.791 62.100 -0.588 0.000 1.024 612 T CB 1.974 70.552 68.868 -0.484 0.000 1.090 612 T HN 0.076 nan 8.240 nan 0.000 0.496 613 Y N -0.106 120.018 120.300 -0.294 0.000 2.421 613 Y HA 0.490 5.042 4.550 0.002 0.000 0.339 613 Y C -0.786 174.961 175.900 -0.255 0.000 0.996 613 Y CA -1.180 56.767 58.100 -0.256 0.000 1.046 613 Y CB 2.057 40.331 38.460 -0.310 0.000 1.226 613 Y HN 0.612 nan 8.280 nan 0.000 0.445 614 D N 2.524 122.862 120.400 -0.103 0.000 2.414 614 D HA 0.366 5.007 4.640 0.002 0.000 0.232 614 D C -1.123 175.061 176.300 -0.195 0.000 1.070 614 D CA -0.168 53.740 54.000 -0.154 0.000 0.839 614 D CB 2.330 43.058 40.800 -0.119 0.000 1.079 614 D HN 0.340 nan 8.370 nan 0.000 0.521 615 V N 2.203 121.897 119.914 -0.366 0.000 2.581 615 V HA 0.556 4.678 4.120 0.002 0.000 0.303 615 V C -0.783 175.138 176.094 -0.289 0.000 1.041 615 V CA -0.404 61.665 62.300 -0.385 0.000 0.907 615 V CB 1.999 33.440 31.823 -0.636 0.000 0.994 615 V HN 0.520 nan 8.190 nan 0.000 0.442 616 E N 5.127 125.275 120.200 -0.088 0.000 2.331 616 E HA 0.625 4.977 4.350 0.002 0.000 0.275 616 E C -1.953 174.723 176.600 0.126 0.000 0.895 616 E CA -0.641 55.733 56.400 -0.043 0.000 0.753 616 E CB 2.212 31.868 29.700 -0.073 0.000 1.216 616 E HN 0.671 nan 8.360 nan 0.000 0.434 617 F N 0.593 120.530 119.950 -0.021 0.000 2.631 617 F HA 0.550 5.079 4.527 0.002 0.000 0.308 617 F C -1.167 174.603 175.800 -0.051 0.000 1.097 617 F CA -0.987 56.996 58.000 -0.029 0.000 0.952 617 F CB 1.513 40.503 39.000 -0.017 0.000 1.307 617 F HN 0.294 nan 8.300 nan 0.000 0.450 618 E N 4.060 124.252 120.200 -0.013 0.000 2.186 618 E HA 0.390 4.741 4.350 0.002 0.000 0.255 618 E C -2.765 173.787 176.600 -0.079 0.000 0.881 618 E CA -2.508 53.817 56.400 -0.124 0.000 0.752 618 E CB 1.649 31.310 29.700 -0.064 0.000 1.176 618 E HN 0.464 nan 8.360 nan 0.000 0.421 619 P HA 0.052 nan 4.420 nan 0.000 0.268 619 P C -0.763 176.415 177.300 -0.202 0.000 1.204 619 P CA -0.170 62.814 63.100 -0.194 0.000 0.768 619 P CB 0.726 32.194 31.700 -0.386 0.000 0.842 620 K N 2.588 122.915 120.400 -0.123 0.000 2.363 620 K HA 0.098 4.420 4.320 0.002 0.000 0.240 620 K C -0.317 176.163 176.600 -0.201 0.000 1.169 620 K CA -0.269 55.865 56.287 -0.256 0.000 1.131 620 K CB -0.636 31.820 32.500 -0.072 0.000 1.771 620 K HN 0.332 nan 8.250 nan 0.000 0.380 621 E N 0.955 120.977 120.200 -0.297 0.000 4.395 621 E HA -0.246 4.105 4.350 0.002 0.000 0.190 621 E C -1.855 174.762 176.600 0.029 0.000 1.926 621 E CA 1.019 57.339 56.400 -0.135 0.000 1.001 621 E CB -0.995 28.619 29.700 -0.143 0.000 1.026 621 E HN 0.562 nan 8.360 nan 0.000 0.337 622 A N 2.412 125.297 122.820 0.108 0.000 2.522 622 A HA 0.745 5.066 4.320 0.002 0.000 0.291 622 A C 0.941 178.633 177.584 0.179 0.000 1.039 622 A CA -0.216 51.892 52.037 0.119 0.000 0.643 622 A CB 0.318 19.372 19.000 0.090 0.000 1.310 622 A HN 1.004 nan 8.150 nan 0.000 0.436 623 G N -0.310 108.541 108.800 0.085 0.000 2.707 623 G HA2 0.311 4.272 3.960 0.002 0.000 0.192 623 G HA3 0.311 4.272 3.960 0.002 0.000 0.192 623 G C -0.219 174.754 174.900 0.121 0.000 1.471 623 G CA 1.187 46.337 45.100 0.083 0.000 0.865 623 G HN 0.757 nan 8.290 nan 0.000 0.529 624 D N -0.517 119.887 120.400 0.007 0.000 2.210 624 D HA 0.550 5.191 4.640 0.002 0.000 0.249 624 D C -1.177 175.081 176.300 -0.071 0.000 1.078 624 D CA 0.111 54.133 54.000 0.037 0.000 0.875 624 D CB 1.302 42.104 40.800 0.004 0.000 1.175 624 D HN 0.190 nan 8.370 nan 0.000 0.440 625 Y N 0.411 120.730 120.300 0.031 0.000 2.391 625 Y HA 0.397 4.948 4.550 0.002 0.000 0.341 625 Y C -0.115 175.793 175.900 0.013 0.000 0.965 625 Y CA -1.097 57.017 58.100 0.024 0.000 1.067 625 Y CB 1.790 40.285 38.460 0.058 0.000 1.199 625 Y HN 0.117 nan 8.280 nan 0.000 0.450 626 V N 5.623 125.614 119.914 0.128 0.000 2.567 626 V HA 0.545 4.666 4.120 0.002 0.000 0.289 626 V C -0.636 175.508 176.094 0.084 0.000 1.049 626 V CA -0.443 61.909 62.300 0.086 0.000 0.969 626 V CB 0.680 32.529 31.823 0.044 0.000 0.995 626 V HN 0.636 nan 8.190 nan 0.000 0.471 627 I N 6.425 127.061 120.570 0.109 0.000 2.478 627 I HA 0.483 4.655 4.170 0.002 0.000 0.287 627 I C -0.807 175.430 176.117 0.199 0.000 1.042 627 I CA -0.652 60.716 61.300 0.112 0.000 1.067 627 I CB 1.869 39.960 38.000 0.153 0.000 1.233 627 I HN 0.554 nan 8.210 nan 0.000 0.431 628 N N 7.320 126.053 118.700 0.054 0.000 2.392 628 N HA 0.470 5.211 4.740 0.002 0.000 0.283 628 N C -1.121 174.271 175.510 -0.195 0.000 1.003 628 N CA -0.415 52.635 53.050 -0.001 0.000 0.892 628 N CB 3.119 41.611 38.487 0.008 0.000 1.193 628 N HN 0.525 nan 8.380 nan 0.000 0.487 629 L N 2.570 123.505 121.223 -0.481 0.000 2.316 629 L HA 0.429 4.770 4.340 0.002 0.000 0.280 629 L C -0.534 176.197 176.870 -0.231 0.000 1.006 629 L CA -0.312 54.212 54.840 -0.526 0.000 0.836 629 L CB 0.866 42.176 42.059 -1.248 0.000 1.221 629 L HN 0.498 nan 8.230 nan 0.000 0.418 630 T N 2.941 117.433 114.554 -0.104 0.000 2.940 630 T HA 0.560 4.911 4.350 0.002 0.000 0.288 630 T C -0.635 174.013 174.700 -0.087 0.000 1.033 630 T CA -0.672 61.389 62.100 -0.065 0.000 1.033 630 T CB 2.503 71.334 68.868 -0.062 0.000 1.079 630 T HN 0.461 nan 8.240 nan 0.000 0.496 631 L N 1.648 122.777 121.223 -0.157 0.000 2.427 631 L HA 0.459 4.800 4.340 0.002 0.000 0.264 631 L C -0.687 176.025 176.870 -0.262 0.000 0.989 631 L CA 0.004 54.624 54.840 -0.367 0.000 0.865 631 L CB 0.384 42.151 42.059 -0.486 0.000 1.209 631 L HN 0.675 nan 8.230 nan 0.000 0.430 632 D N 3.998 124.255 120.400 -0.238 0.000 2.911 632 D HA -0.193 4.449 4.640 0.002 0.000 0.227 632 D C 0.838 177.076 176.300 -0.103 0.000 1.164 632 D CA 1.691 55.599 54.000 -0.155 0.000 0.782 632 D CB -1.035 39.674 40.800 -0.152 0.000 1.094 632 D HN 1.318 nan 8.370 nan 0.000 0.425 633 G N 0.452 109.197 108.800 -0.093 0.000 2.326 633 G HA2 -0.202 3.759 3.960 0.002 0.000 0.286 633 G HA3 -0.202 3.759 3.960 0.002 0.000 0.286 633 G C -0.518 174.352 174.900 -0.051 0.000 1.096 633 G CA 0.393 45.456 45.100 -0.061 0.000 1.003 633 G HN 0.430 nan 8.290 nan 0.000 0.503 634 D N -0.426 119.941 120.400 -0.055 0.000 2.661 634 D HA 0.213 4.854 4.640 0.002 0.000 0.228 634 D C -0.613 175.679 176.300 -0.012 0.000 1.210 634 D CA -0.760 53.221 54.000 -0.032 0.000 0.826 634 D CB 1.048 41.823 40.800 -0.042 0.000 1.542 634 D HN 0.074 nan 8.370 nan 0.000 0.447 635 N N 0.864 119.576 118.700 0.020 0.000 2.411 635 N HA 0.159 4.901 4.740 0.002 0.000 0.259 635 N C 0.142 175.707 175.510 0.092 0.000 1.103 635 N CA -0.159 52.926 53.050 0.059 0.000 0.954 635 N CB 1.390 39.925 38.487 0.079 0.000 1.085 635 N HN 0.155 nan 8.380 nan 0.000 0.485 636 V N 2.105 122.091 119.914 0.120 0.000 2.999 636 V HA -0.060 4.061 4.120 0.002 0.000 0.307 636 V C 1.834 178.071 176.094 0.239 0.000 1.084 636 V CA -0.270 62.142 62.300 0.186 0.000 1.155 636 V CB 0.485 32.450 31.823 0.236 0.000 0.975 636 V HN 0.722 nan 8.190 nan 0.000 0.490 637 N N 1.671 120.499 118.700 0.214 0.000 2.678 637 N HA -0.068 4.673 4.740 0.002 0.000 0.199 637 N C 1.426 177.046 175.510 0.184 0.000 1.353 637 N CA 0.570 53.725 53.050 0.176 0.000 0.916 637 N CB 0.009 38.586 38.487 0.150 0.000 1.057 637 N HN 0.919 nan 8.380 nan 0.000 0.449 638 G N -0.756 108.230 108.800 0.309 0.000 2.651 638 G HA2 0.124 4.085 3.960 0.002 0.000 0.207 638 G HA3 0.124 4.085 3.960 0.002 0.000 0.207 638 G C 0.187 175.042 174.900 -0.076 0.000 1.131 638 G CA 0.042 45.230 45.100 0.147 0.000 0.816 638 G HN 0.131 nan 8.290 nan 0.000 0.534 639 F N 0.194 120.162 119.950 0.029 0.000 2.661 639 F HA 0.580 5.108 4.527 0.002 0.000 0.347 639 F C -2.121 173.687 175.800 0.014 0.000 1.086 639 F CA -2.437 55.571 58.000 0.014 0.000 1.016 639 F CB 0.723 39.734 39.000 0.019 0.000 1.368 639 F HN -0.232 nan 8.300 nan 0.000 0.505 640 P HA 0.262 nan 4.420 nan 0.000 0.270 640 P C -1.435 175.910 177.300 0.075 0.000 1.223 640 P CA -0.413 62.834 63.100 0.245 0.000 0.785 640 P CB 0.598 32.377 31.700 0.132 0.000 0.923 641 K N -0.061 120.378 120.400 0.066 0.000 2.523 641 K HA 0.567 4.889 4.320 0.002 0.000 0.257 641 K C -1.447 175.135 176.600 -0.031 0.000 0.932 641 K CA -0.585 55.606 56.287 -0.161 0.000 0.812 641 K CB 1.509 33.607 32.500 -0.671 0.000 1.326 641 K HN 0.533 nan 8.250 nan 0.000 0.433 642 T N -0.017 114.511 114.554 -0.043 0.000 2.812 642 T HA 0.570 4.922 4.350 0.002 0.000 0.282 642 T C -0.415 174.296 174.700 0.019 0.000 0.990 642 T CA -0.764 61.345 62.100 0.016 0.000 0.960 642 T CB 1.279 70.156 68.868 0.015 0.000 0.948 642 T HN 0.172 nan 8.240 nan 0.000 0.438 643 V N 2.390 122.349 119.914 0.076 0.000 2.975 643 V HA 0.844 4.965 4.120 0.002 0.000 0.318 643 V C 0.590 176.760 176.094 0.126 0.000 1.077 643 V CA -0.980 61.372 62.300 0.087 0.000 1.000 643 V CB 1.921 33.815 31.823 0.119 0.000 1.066 643 V HN 1.159 nan 8.190 nan 0.000 0.452 644 T N -0.292 114.323 114.554 0.102 0.000 2.864 644 T HA 0.659 5.011 4.350 0.002 0.000 0.299 644 T C -0.816 173.953 174.700 0.115 0.000 1.011 644 T CA -0.526 61.643 62.100 0.115 0.000 0.975 644 T CB 0.998 69.908 68.868 0.070 0.000 0.962 644 T HN 0.349 nan 8.240 nan 0.000 0.448 645 V N 5.217 125.238 119.914 0.179 0.000 2.546 645 V HA 0.465 4.587 4.120 0.002 0.000 0.284 645 V C 0.589 176.747 176.094 0.106 0.000 1.050 645 V CA -0.733 61.645 62.300 0.131 0.000 0.981 645 V CB 0.933 32.841 31.823 0.141 0.000 0.990 645 V HN 1.031 nan 8.190 nan 0.000 0.474 646 K N 5.136 125.577 120.400 0.067 0.000 2.123 646 K HA 0.734 5.055 4.320 0.002 0.000 0.248 646 K C -2.927 173.709 176.600 0.058 0.000 0.969 646 K CA -2.024 54.300 56.287 0.062 0.000 0.882 646 K CB 1.438 33.972 32.500 0.056 0.000 1.080 646 K HN 0.289 nan 8.250 nan 0.000 0.441 647 P HA 0.116 nan 4.420 nan 0.000 0.279 647 P C -1.224 176.129 177.300 0.089 0.000 1.282 647 P CA -0.707 62.439 63.100 0.077 0.000 0.788 647 P CB 0.597 32.352 31.700 0.090 0.000 1.139 648 A N 0.728 123.619 122.820 0.119 0.000 2.304 648 A HA 0.625 4.947 4.320 0.002 0.000 0.323 648 A C -2.408 175.249 177.584 0.121 0.000 1.195 648 A CA -1.931 50.186 52.037 0.133 0.000 0.826 648 A CB 0.113 19.250 19.000 0.230 0.000 1.184 648 A HN 0.371 nan 8.150 nan 0.000 0.496 649 P HA 0.165 nan 4.420 nan 0.000 0.269 649 P C -0.396 176.953 177.300 0.082 0.000 1.215 649 P CA 0.094 63.271 63.100 0.128 0.000 0.780 649 P CB 0.910 32.678 31.700 0.113 0.000 0.898 650 S N 0.919 116.686 115.700 0.113 0.000 2.478 650 S HA 0.421 4.892 4.470 0.002 0.000 0.312 650 S C 1.338 176.000 174.600 0.103 0.000 1.094 650 S CA -0.265 57.951 58.200 0.027 0.000 1.081 650 S CB 1.494 64.623 63.200 -0.118 0.000 1.007 650 S HN 0.537 nan 8.310 nan 0.000 0.475 651 A N 2.763 125.612 122.820 0.049 0.000 1.892 651 A HA -0.127 4.194 4.320 0.002 0.000 0.218 651 A C 1.318 178.982 177.584 0.132 0.000 1.188 651 A CA 1.613 53.699 52.037 0.081 0.000 0.631 651 A CB -0.215 18.800 19.000 0.026 0.000 0.822 651 A HN 0.779 nan 8.150 nan 0.000 0.447 652 E N -1.755 118.539 120.200 0.157 0.000 2.989 652 E HA 0.187 4.538 4.350 0.002 0.000 0.207 652 E C -0.371 176.473 176.600 0.406 0.000 0.989 652 E CA -0.178 56.355 56.400 0.221 0.000 1.186 652 E CB 0.135 29.930 29.700 0.158 0.000 1.141 652 E HN 0.614 nan 8.360 nan 0.000 0.454 653 H N -1.600 117.547 119.070 0.128 0.000 2.785 653 H HA 0.406 4.964 4.556 0.002 0.000 0.268 653 H C -0.680 174.777 175.328 0.215 0.000 1.153 653 H CA -0.283 55.857 56.048 0.153 0.000 1.111 653 H CB 1.014 30.854 29.762 0.130 0.000 1.633 653 H HN -0.095 nan 8.280 nan 0.000 0.576 654 S N 0.780 116.667 115.700 0.312 0.000 2.538 654 S HA 0.538 5.009 4.470 0.002 0.000 0.288 654 S C -1.185 173.527 174.600 0.186 0.000 1.108 654 S CA -0.824 57.493 58.200 0.194 0.000 0.971 654 S CB 1.506 64.816 63.200 0.182 0.000 1.041 654 S HN 0.346 nan 8.310 nan 0.000 0.483 655 Y N -0.341 120.057 120.300 0.164 0.000 2.665 655 Y HA 0.948 5.499 4.550 0.002 0.000 0.336 655 Y C -0.680 175.343 175.900 0.205 0.000 1.085 655 Y CA -1.717 56.469 58.100 0.143 0.000 1.096 655 Y CB 0.763 39.292 38.460 0.114 0.000 1.301 655 Y HN 0.675 nan 8.280 nan 0.000 0.493 656 A N 0.769 123.766 122.820 0.296 0.000 2.398 656 A HA 0.772 5.093 4.320 0.002 0.000 0.301 656 A C -1.442 176.294 177.584 0.253 0.000 1.041 656 A CA -0.758 51.402 52.037 0.206 0.000 0.711 656 A CB 1.338 20.316 19.000 -0.037 0.000 1.240 656 A HN 0.796 nan 8.150 nan 0.000 0.420 657 E N 0.299 120.721 120.200 0.370 0.000 2.343 657 E HA 0.762 5.113 4.350 0.002 0.000 0.270 657 E C -0.202 176.570 176.600 0.286 0.000 0.895 657 E CA -0.645 55.940 56.400 0.308 0.000 0.767 657 E CB 2.626 32.578 29.700 0.420 0.000 1.248 657 E HN 1.414 nan 8.360 nan 0.000 0.440 658 G N 0.873 109.798 108.800 0.208 0.000 2.358 658 G HA2 -0.035 3.926 3.960 0.002 0.000 0.303 658 G HA3 -0.035 3.926 3.960 0.002 0.000 0.303 658 G C -0.150 174.843 174.900 0.154 0.000 1.537 658 G CA -0.769 44.459 45.100 0.214 0.000 0.928 658 G HN 0.365 nan 8.290 nan 0.000 0.656 659 E N 0.142 120.420 120.200 0.130 0.000 2.396 659 E HA -0.093 4.259 4.350 0.002 0.000 0.200 659 E C 2.339 178.999 176.600 0.100 0.000 1.023 659 E CA 1.280 57.739 56.400 0.098 0.000 0.857 659 E CB -0.184 29.571 29.700 0.092 0.000 0.775 659 E HN 0.696 nan 8.360 nan 0.000 0.525 660 G N 0.721 109.626 108.800 0.174 0.000 2.422 660 G HA2 -0.153 3.808 3.960 0.002 0.000 0.218 660 G HA3 -0.153 3.808 3.960 0.002 0.000 0.218 660 G C 1.413 176.436 174.900 0.205 0.000 1.140 660 G CA 0.122 45.375 45.100 0.256 0.000 0.775 660 G HN 0.240 nan 8.290 nan 0.000 0.545 661 L N 0.538 121.792 121.223 0.051 0.000 2.653 661 L HA 0.298 4.640 4.340 0.002 0.000 0.231 661 L C 1.518 178.384 176.870 -0.008 0.000 1.153 661 L CA -0.354 54.457 54.840 -0.048 0.000 0.933 661 L CB 0.469 42.390 42.059 -0.230 0.000 1.175 661 L HN 0.026 nan 8.230 nan 0.000 0.473 662 V N -1.015 118.910 119.914 0.018 0.000 2.840 662 V HA 0.230 4.351 4.120 0.002 0.000 0.234 662 V C 0.080 176.165 176.094 -0.015 0.000 1.159 662 V CA 0.478 62.781 62.300 0.005 0.000 1.194 662 V CB 0.688 32.522 31.823 0.018 0.000 0.971 662 V HN 0.289 nan 8.190 nan 0.000 0.494 663 K N -0.104 120.278 120.400 -0.031 0.000 2.578 663 K HA 0.543 4.865 4.320 0.002 0.000 0.263 663 K C -2.010 174.486 176.600 -0.172 0.000 0.973 663 K CA 0.024 56.242 56.287 -0.115 0.000 0.909 663 K CB 1.786 34.211 32.500 -0.125 0.000 1.326 663 K HN -0.053 nan 8.250 nan 0.000 0.440 664 V N 5.285 125.040 119.914 -0.264 0.000 2.656 664 V HA 0.604 4.725 4.120 0.002 0.000 0.307 664 V C -0.645 175.219 176.094 -0.384 0.000 1.051 664 V CA -0.740 61.416 62.300 -0.241 0.000 0.893 664 V CB 1.443 33.132 31.823 -0.222 0.000 0.999 664 V HN 0.638 nan 8.190 nan 0.000 0.426 665 F N 2.355 122.247 119.950 -0.097 0.000 2.380 665 F HA 0.359 4.888 4.527 0.002 0.000 0.321 665 F C 1.299 177.045 175.800 -0.089 0.000 1.103 665 F CA -0.522 57.436 58.000 -0.071 0.000 1.067 665 F CB 0.888 39.853 39.000 -0.059 0.000 1.265 665 F HN 0.679 nan 8.300 nan 0.000 0.517 666 D N -0.189 120.285 120.400 0.124 0.000 2.336 666 D HA -0.032 4.610 4.640 0.002 0.000 0.228 666 D C 0.221 176.553 176.300 0.053 0.000 1.120 666 D CA 0.198 54.232 54.000 0.057 0.000 0.839 666 D CB -0.588 40.252 40.800 0.068 0.000 0.932 666 D HN 0.622 nan 8.370 nan 0.000 0.509 667 N N -0.140 118.597 118.700 0.063 0.000 2.142 667 N HA 0.227 4.969 4.740 0.002 0.000 0.233 667 N C -0.554 174.951 175.510 -0.008 0.000 1.335 667 N CA -0.358 52.706 53.050 0.023 0.000 0.837 667 N CB 0.615 39.114 38.487 0.020 0.000 1.238 667 N HN 0.160 nan 8.380 nan 0.000 0.501 668 A N 1.055 123.874 122.820 -0.003 0.000 2.549 668 A HA 0.704 5.026 4.320 0.002 0.000 0.297 668 A C -3.007 174.540 177.584 -0.062 0.000 1.061 668 A CA -1.036 50.979 52.037 -0.036 0.000 0.690 668 A CB 1.682 20.646 19.000 -0.059 0.000 1.287 668 A HN 0.061 nan 8.150 nan 0.000 0.402 669 P HA 0.436 nan 4.420 nan 0.000 0.276 669 P C -0.125 177.060 177.300 -0.192 0.000 1.235 669 P CA 0.189 63.202 63.100 -0.145 0.000 0.772 669 P CB 1.282 32.923 31.700 -0.100 0.000 0.871 670 A N 3.474 126.057 122.820 -0.395 0.000 2.409 670 A HA 0.262 4.583 4.320 0.002 0.000 0.262 670 A C 0.313 177.753 177.584 -0.240 0.000 1.113 670 A CA -0.145 51.636 52.037 -0.426 0.000 0.790 670 A CB -0.008 18.384 19.000 -1.012 0.000 1.046 670 A HN 0.609 nan 8.150 nan 0.000 0.496 671 E N 0.076 120.250 120.200 -0.044 0.000 2.281 671 E HA 0.760 5.111 4.350 0.002 0.000 0.262 671 E C -1.176 175.544 176.600 0.201 0.000 0.933 671 E CA -0.433 55.974 56.400 0.013 0.000 0.809 671 E CB 1.919 31.619 29.700 0.001 0.000 1.242 671 E HN 0.713 nan 8.360 nan 0.000 0.418 672 F N -2.178 117.794 119.950 0.038 0.000 2.878 672 F HA 0.435 4.963 4.527 0.002 0.000 0.322 672 F C -1.642 174.130 175.800 -0.048 0.000 1.154 672 F CA -0.830 57.184 58.000 0.023 0.000 0.896 672 F CB 0.970 40.009 39.000 0.064 0.000 1.313 672 F HN 0.208 nan 8.300 nan 0.000 0.451 673 T N 3.181 117.872 114.554 0.228 0.000 2.887 673 T HA 0.718 5.069 4.350 0.002 0.000 0.288 673 T C -0.788 173.825 174.700 -0.146 0.000 1.021 673 T CA -0.557 61.444 62.100 -0.165 0.000 1.000 673 T CB 1.619 70.221 68.868 -0.443 0.000 1.034 673 T HN 0.570 nan 8.240 nan 0.000 0.467 674 I N 2.148 122.546 120.570 -0.286 0.000 2.385 674 I HA 0.455 4.627 4.170 0.002 0.000 0.294 674 I C -0.502 175.261 176.117 -0.589 0.000 0.988 674 I CA -1.333 59.774 61.300 -0.321 0.000 1.265 674 I CB 0.160 37.922 38.000 -0.396 0.000 1.388 674 I HN 0.597 nan 8.210 nan 0.000 0.480 675 F N 3.702 123.413 119.950 -0.398 0.000 2.427 675 F HA 0.614 5.142 4.527 0.002 0.000 0.348 675 F C 0.451 176.007 175.800 -0.407 0.000 1.125 675 F CA -0.780 56.918 58.000 -0.503 0.000 0.989 675 F CB 1.745 40.077 39.000 -1.114 0.000 1.165 675 F HN 0.556 nan 8.300 nan 0.000 0.442 676 A N 4.388 127.216 122.820 0.014 0.000 2.269 676 A HA 0.702 5.024 4.320 0.002 0.000 0.302 676 A C -0.573 177.123 177.584 0.185 0.000 1.266 676 A CA -0.451 51.673 52.037 0.145 0.000 0.894 676 A CB 0.281 19.479 19.000 0.329 0.000 1.147 676 A HN 0.544 nan 8.150 nan 0.000 0.537 677 V N 3.199 123.239 119.914 0.211 0.000 2.975 677 V HA 0.363 4.485 4.120 0.002 0.000 0.318 677 V C 0.148 176.374 176.094 0.220 0.000 1.077 677 V CA -0.657 61.775 62.300 0.219 0.000 1.000 677 V CB 1.875 33.855 31.823 0.261 0.000 1.066 677 V HN 1.053 nan 8.190 nan 0.000 0.452 678 D N 0.491 121.007 120.400 0.193 0.000 2.539 678 D HA 0.104 4.745 4.640 0.002 0.000 0.280 678 D C 0.986 177.366 176.300 0.134 0.000 1.208 678 D CA 0.007 54.103 54.000 0.159 0.000 1.088 678 D CB 1.162 42.045 40.800 0.139 0.000 1.149 678 D HN 0.411 nan 8.370 nan 0.000 0.596 679 T N -1.371 113.247 114.554 0.107 0.000 2.812 679 T HA -0.078 4.273 4.350 0.002 0.000 0.264 679 T C 1.539 176.256 174.700 0.029 0.000 1.042 679 T CA 1.094 63.215 62.100 0.036 0.000 1.140 679 T CB -0.138 68.814 68.868 0.142 0.000 0.870 679 T HN 0.220 nan 8.240 nan 0.000 0.445 680 K N 0.163 120.638 120.400 0.125 0.000 2.057 680 K HA 0.151 4.472 4.320 0.002 0.000 0.206 680 K C 1.933 178.672 176.600 0.232 0.000 1.050 680 K CA 1.344 57.723 56.287 0.154 0.000 0.935 680 K CB -0.426 32.150 32.500 0.126 0.000 0.715 680 K HN 0.552 nan 8.250 nan 0.000 0.439 681 G N -0.100 108.859 108.800 0.265 0.000 3.876 681 G HA2 -0.178 3.783 3.960 0.002 0.000 0.203 681 G HA3 -0.178 3.783 3.960 0.002 0.000 0.203 681 G C 0.249 175.249 174.900 0.166 0.000 1.162 681 G CA -0.089 45.155 45.100 0.240 0.000 0.903 681 G HN 0.022 nan 8.290 nan 0.000 0.390 682 V N 2.110 122.102 119.914 0.131 0.000 3.708 682 V HA 0.332 4.453 4.120 0.002 0.000 0.296 682 V C 1.259 177.430 176.094 0.129 0.000 1.174 682 V CA 0.739 63.104 62.300 0.108 0.000 1.296 682 V CB 0.407 32.285 31.823 0.091 0.000 1.086 682 V HN 1.462 nan 8.190 nan 0.000 0.502 683 A N 1.537 124.425 122.820 0.113 0.000 2.312 683 A HA 0.608 4.930 4.320 0.002 0.000 0.326 683 A C 0.213 177.867 177.584 0.116 0.000 1.172 683 A CA -0.844 51.268 52.037 0.126 0.000 0.821 683 A CB 0.542 19.610 19.000 0.115 0.000 1.166 683 A HN 0.692 nan 8.150 nan 0.000 0.493 684 R N 1.732 122.312 120.500 0.134 0.000 2.538 684 R HA 0.074 4.415 4.340 0.002 0.000 0.282 684 R C 0.799 177.150 176.300 0.084 0.000 1.009 684 R CA 0.506 56.679 56.100 0.122 0.000 1.063 684 R CB 0.020 30.421 30.300 0.167 0.000 0.945 684 R HN 0.872 nan 8.270 nan 0.000 0.414 685 T N 1.233 115.827 114.554 0.066 0.000 2.698 685 T HA -0.107 4.244 4.350 0.002 0.000 0.260 685 T C 0.761 175.472 174.700 0.018 0.000 1.044 685 T CA 1.445 63.570 62.100 0.041 0.000 1.149 685 T CB -0.039 68.852 68.868 0.037 0.000 0.864 685 T HN 0.713 nan 8.240 nan 0.000 0.419 686 D N 0.092 120.503 120.400 0.019 0.000 2.627 686 D HA 0.547 5.188 4.640 0.002 0.000 0.259 686 D C 0.570 176.860 176.300 -0.017 0.000 1.164 686 D CA -0.630 53.364 54.000 -0.011 0.000 1.087 686 D CB 0.561 41.364 40.800 0.005 0.000 1.217 686 D HN 0.293 nan 8.370 nan 0.000 0.630 687 G N -3.011 105.768 108.800 -0.035 0.000 3.039 687 G HA2 0.480 4.441 3.960 0.002 0.000 0.159 687 G HA3 0.480 4.441 3.960 0.002 0.000 0.159 687 G C 0.651 175.622 174.900 0.118 0.000 1.284 687 G CA -0.109 44.990 45.100 -0.002 0.000 0.996 687 G HN 1.349 nan 8.290 nan 0.000 0.592 688 G N -0.819 108.088 108.800 0.178 0.000 2.159 688 G HA2 -0.191 3.770 3.960 0.002 0.000 0.256 688 G HA3 -0.191 3.770 3.960 0.002 0.000 0.256 688 G C -0.192 174.794 174.900 0.143 0.000 0.977 688 G CA 0.451 45.636 45.100 0.142 0.000 0.652 688 G HN 0.633 nan 8.290 nan 0.000 0.531 689 D N 1.319 121.870 120.400 0.253 0.000 2.256 689 D HA 0.447 5.089 4.640 0.002 0.000 0.250 689 D C -1.963 174.269 176.300 -0.114 0.000 1.093 689 D CA -1.343 52.689 54.000 0.053 0.000 0.882 689 D CB 1.664 42.522 40.800 0.097 0.000 1.185 689 D HN 0.161 nan 8.370 nan 0.000 0.437 690 P HA 0.205 nan 4.420 nan 0.000 0.231 690 P C -0.739 176.317 177.300 -0.407 0.000 1.811 690 P CA -0.349 62.606 63.100 -0.241 0.000 1.051 690 P CB -0.514 31.088 31.700 -0.163 0.000 1.951 691 F N 1.065 120.875 119.950 -0.233 0.000 2.382 691 F HA 0.348 4.877 4.527 0.003 0.000 0.331 691 F C 1.290 176.988 175.800 -0.170 0.000 1.121 691 F CA -0.006 57.850 58.000 -0.239 0.000 1.183 691 F CB 0.992 39.746 39.000 -0.410 0.000 1.207 691 F HN 0.144 nan 8.300 nan 0.000 0.555 692 E N 0.165 120.413 120.200 0.080 0.000 2.369 692 E HA 0.701 5.053 4.350 0.002 0.000 0.270 692 E C -1.609 175.016 176.600 0.041 0.000 0.909 692 E CA -0.989 55.430 56.400 0.031 0.000 0.775 692 E CB 2.855 32.558 29.700 0.005 0.000 1.270 692 E HN 0.252 nan 8.360 nan 0.000 0.445 693 V N 1.231 121.158 119.914 0.021 0.000 2.445 693 V HA 0.555 4.677 4.120 0.002 0.000 0.283 693 V C -0.718 175.374 176.094 -0.003 0.000 1.014 693 V CA -0.850 61.464 62.300 0.023 0.000 0.852 693 V CB 1.257 33.094 31.823 0.024 0.000 1.021 693 V HN 0.763 nan 8.190 nan 0.000 0.435 694 A N 5.531 128.348 122.820 -0.006 0.000 2.290 694 A HA 0.909 5.231 4.320 0.002 0.000 0.310 694 A C -0.830 176.733 177.584 -0.035 0.000 1.202 694 A CA -0.299 51.728 52.037 -0.017 0.000 0.837 694 A CB 0.566 19.561 19.000 -0.009 0.000 1.139 694 A HN 0.648 nan 8.150 nan 0.000 0.509 695 I N 3.134 123.679 120.570 -0.042 0.000 2.410 695 I HA 0.272 4.444 4.170 0.002 0.000 0.286 695 I C -0.688 175.435 176.117 0.010 0.000 1.009 695 I CA -0.367 60.904 61.300 -0.049 0.000 1.111 695 I CB 1.634 39.544 38.000 -0.150 0.000 1.262 695 I HN 0.608 nan 8.210 nan 0.000 0.443 696 N N 5.414 124.119 118.700 0.010 0.000 2.491 696 N HA 0.543 5.285 4.740 0.002 0.000 0.274 696 N C 0.057 175.515 175.510 -0.088 0.000 1.023 696 N CA -0.395 52.642 53.050 -0.021 0.000 0.902 696 N CB 2.461 40.929 38.487 -0.031 0.000 1.267 696 N HN 0.707 nan 8.380 nan 0.000 0.503 697 G N 2.083 110.758 108.800 -0.209 0.000 3.075 697 G HA2 0.460 4.421 3.960 0.002 0.000 0.156 697 G HA3 0.460 4.421 3.960 0.002 0.000 0.156 697 G C -2.603 171.953 174.900 -0.573 0.000 1.403 697 G CA -0.900 43.753 45.100 -0.745 0.000 1.033 697 G HN 0.225 nan 8.290 nan 0.000 0.589 698 P HA 0.145 nan 4.420 nan 0.000 0.271 698 P C -0.276 176.915 177.300 -0.183 0.000 1.233 698 P CA 0.613 63.526 63.100 -0.311 0.000 0.789 698 P CB 0.418 31.992 31.700 -0.211 0.000 0.951 699 D N 1.105 121.439 120.400 -0.110 0.000 2.733 699 D HA -0.243 4.399 4.640 0.002 0.000 0.232 699 D C 1.142 177.401 176.300 -0.068 0.000 1.161 699 D CA 1.894 55.853 54.000 -0.069 0.000 0.653 699 D CB -1.592 39.181 40.800 -0.046 0.000 1.052 699 D HN 0.710 nan 8.370 nan 0.000 0.424 700 G N -0.544 108.205 108.800 -0.084 0.000 2.650 700 G HA2 -0.392 3.570 3.960 0.002 0.000 0.245 700 G HA3 -0.392 3.570 3.960 0.002 0.000 0.245 700 G C 0.862 175.725 174.900 -0.061 0.000 1.044 700 G CA 1.148 46.207 45.100 -0.070 0.000 0.669 700 G HN 1.454 nan 8.290 nan 0.000 0.548 701 L N 0.845 122.037 121.223 -0.051 0.000 2.581 701 L HA 0.474 4.816 4.340 0.002 0.000 0.299 701 L C 1.070 177.935 176.870 -0.008 0.000 1.261 701 L CA -0.142 54.685 54.840 -0.021 0.000 0.866 701 L CB 0.569 42.623 42.059 -0.007 0.000 1.113 701 L HN 0.600 nan 8.230 nan 0.000 0.514 702 V N 5.760 125.681 119.914 0.011 0.000 2.775 702 V HA 0.430 4.551 4.120 0.002 0.000 0.299 702 V C -0.064 176.065 176.094 0.059 0.000 1.062 702 V CA -0.185 62.130 62.300 0.025 0.000 1.063 702 V CB 1.536 33.368 31.823 0.015 0.000 0.994 702 V HN 0.646 nan 8.190 nan 0.000 0.483 703 V N 5.558 125.516 119.914 0.074 0.000 2.483 703 V HA 0.422 4.544 4.120 0.002 0.000 0.297 703 V C -0.927 175.208 176.094 0.068 0.000 1.027 703 V CA -0.770 61.599 62.300 0.114 0.000 0.855 703 V CB 1.774 33.728 31.823 0.217 0.000 0.995 703 V HN 0.939 nan 8.190 nan 0.000 0.424 704 D N 4.532 124.974 120.400 0.070 0.000 2.374 704 D HA 0.457 5.099 4.640 0.002 0.000 0.240 704 D C 0.425 176.759 176.300 0.056 0.000 1.229 704 D CA 0.288 54.316 54.000 0.047 0.000 0.895 704 D CB 1.540 42.364 40.800 0.040 0.000 1.046 704 D HN 0.712 nan 8.370 nan 0.000 0.498 705 A N 3.024 125.860 122.820 0.026 0.000 2.322 705 A HA 0.370 4.692 4.320 0.002 0.000 0.269 705 A C 0.393 177.983 177.584 0.011 0.000 1.094 705 A CA -0.534 51.520 52.037 0.028 0.000 0.807 705 A CB 0.590 19.565 19.000 -0.041 0.000 1.047 705 A HN 0.361 nan 8.150 nan 0.000 0.487 706 K N 1.928 122.331 120.400 0.006 0.000 2.389 706 K HA 0.513 4.834 4.320 0.002 0.000 0.261 706 K C -1.351 175.225 176.600 -0.040 0.000 1.014 706 K CA -0.290 55.992 56.287 -0.010 0.000 0.920 706 K CB 0.949 33.447 32.500 -0.002 0.000 1.149 706 K HN 0.414 nan 8.250 nan 0.000 0.444 707 V N 3.646 123.543 119.914 -0.028 0.000 2.465 707 V HA 0.319 4.441 4.120 0.002 0.000 0.279 707 V C -0.144 175.962 176.094 0.019 0.000 1.045 707 V CA -0.546 61.738 62.300 -0.026 0.000 0.938 707 V CB 1.544 33.358 31.823 -0.015 0.000 0.986 707 V HN 0.783 nan 8.190 nan 0.000 0.467 708 T N 3.465 118.033 114.554 0.024 0.000 2.791 708 T HA 0.174 4.526 4.350 0.002 0.000 0.288 708 T C -0.164 174.580 174.700 0.074 0.000 0.999 708 T CA -0.327 61.792 62.100 0.032 0.000 0.952 708 T CB 0.767 69.626 68.868 -0.015 0.000 0.938 708 T HN 0.761 nan 8.240 nan 0.000 0.444 709 D N 4.222 124.682 120.400 0.100 0.000 2.380 709 D HA -0.046 4.595 4.640 0.002 0.000 0.270 709 D C -0.220 176.000 176.300 -0.133 0.000 1.363 709 D CA 0.040 54.045 54.000 0.009 0.000 1.057 709 D CB 0.151 40.997 40.800 0.076 0.000 1.096 709 D HN 0.337 nan 8.370 nan 0.000 0.524 710 N N 3.264 121.827 118.700 -0.228 0.000 2.405 710 N HA 0.006 4.748 4.740 0.002 0.000 0.260 710 N C -0.266 175.097 175.510 -0.246 0.000 1.152 710 N CA -0.199 52.735 53.050 -0.193 0.000 0.948 710 N CB 0.333 38.723 38.487 -0.162 0.000 1.111 710 N HN 0.261 nan 8.380 nan 0.000 0.485 711 N N 1.816 120.424 118.700 -0.153 0.000 2.950 711 N HA -0.053 4.688 4.740 0.002 0.000 0.313 711 N C 0.155 175.601 175.510 -0.107 0.000 1.213 711 N CA 0.174 53.145 53.050 -0.131 0.000 1.184 711 N CB 0.109 38.548 38.487 -0.079 0.000 1.454 711 N HN 0.603 nan 8.380 nan 0.000 0.532 712 D N -2.510 117.802 120.400 -0.147 0.000 2.001 712 D HA 0.166 4.808 4.640 0.002 0.000 0.348 712 D C 0.992 177.250 176.300 -0.071 0.000 1.074 712 D CA 0.128 54.076 54.000 -0.086 0.000 0.928 712 D CB 0.037 40.811 40.800 -0.043 0.000 1.823 712 D HN 0.100 nan 8.370 nan 0.000 0.540 713 G N 0.064 108.770 108.800 -0.158 0.000 2.148 713 G HA2 0.120 4.082 3.960 0.002 0.000 0.120 713 G HA3 0.120 4.082 3.960 0.002 0.000 0.120 713 G C -0.008 174.853 174.900 -0.066 0.000 1.034 713 G CA -0.043 45.033 45.100 -0.040 0.000 0.710 713 G HN 0.933 nan 8.290 nan 0.000 0.495 714 T N -1.573 112.811 114.554 -0.283 0.000 2.893 714 T HA 0.753 5.105 4.350 0.002 0.000 0.293 714 T C -0.946 173.484 174.700 -0.449 0.000 1.027 714 T CA -0.903 61.032 62.100 -0.276 0.000 0.988 714 T CB 2.269 71.022 68.868 -0.191 0.000 1.043 714 T HN 0.511 nan 8.240 nan 0.000 0.461 715 Y N 0.297 120.429 120.300 -0.280 0.000 2.406 715 Y HA 0.641 5.192 4.550 0.002 0.000 0.340 715 Y C 0.756 176.494 175.900 -0.270 0.000 0.975 715 Y CA -1.270 56.700 58.100 -0.217 0.000 1.056 715 Y CB 2.342 40.693 38.460 -0.183 0.000 1.210 715 Y HN 1.100 nan 8.280 nan 0.000 0.448 716 G N 1.532 110.284 108.800 -0.081 0.000 2.395 716 G HA2 0.533 4.494 3.960 0.002 0.000 0.283 716 G HA3 0.533 4.494 3.960 0.002 0.000 0.283 716 G C -1.194 173.568 174.900 -0.231 0.000 1.178 716 G CA -0.433 44.566 45.100 -0.169 0.000 0.837 716 G HN 0.425 nan 8.290 nan 0.000 0.518 717 V N 1.711 121.374 119.914 -0.418 0.000 2.656 717 V HA 0.599 4.720 4.120 0.002 0.000 0.307 717 V C -0.323 175.579 176.094 -0.321 0.000 1.051 717 V CA -0.599 61.397 62.300 -0.508 0.000 0.893 717 V CB 1.850 32.958 31.823 -1.192 0.000 0.999 717 V HN 0.581 nan 8.190 nan 0.000 0.426 718 V N 4.787 124.628 119.914 -0.122 0.000 2.876 718 V HA 0.770 4.892 4.120 0.002 0.000 0.312 718 V C -1.221 174.976 176.094 0.172 0.000 1.085 718 V CA -0.694 61.601 62.300 -0.009 0.000 0.945 718 V CB 2.043 33.844 31.823 -0.036 0.000 1.017 718 V HN 0.975 nan 8.190 nan 0.000 0.428 719 Y N 0.065 120.334 120.300 -0.052 0.000 2.641 719 Y HA 0.691 5.243 4.550 0.003 0.000 0.333 719 Y C -1.636 174.245 175.900 -0.032 0.000 1.174 719 Y CA -1.398 56.687 58.100 -0.026 0.000 1.057 719 Y CB 1.228 39.688 38.460 -0.000 0.000 1.322 719 Y HN 0.534 nan 8.280 nan 0.000 0.457 720 D N 1.636 122.070 120.400 0.056 0.000 2.192 720 D HA 0.577 5.219 4.640 0.002 0.000 0.246 720 D C -0.806 175.497 176.300 0.006 0.000 1.042 720 D CA -0.393 53.583 54.000 -0.040 0.000 0.847 720 D CB 2.088 42.896 40.800 0.014 0.000 1.186 720 D HN 0.861 nan 8.370 nan 0.000 0.461 721 A N 3.259 126.007 122.820 -0.120 0.000 3.165 721 A HA 0.337 4.659 4.320 0.002 0.000 0.331 721 A C -1.486 176.120 177.584 0.037 0.000 1.034 721 A CA -1.030 50.916 52.037 -0.152 0.000 0.906 721 A CB 0.566 19.113 19.000 -0.754 0.000 1.054 721 A HN 0.260 nan 8.150 nan 0.000 0.484 722 P HA -0.139 nan 4.420 nan 0.000 0.218 722 P C 0.562 177.932 177.300 0.116 0.000 1.150 722 P CA 1.425 64.581 63.100 0.093 0.000 0.841 722 P CB 0.102 31.856 31.700 0.090 0.000 0.784 723 V N 1.644 121.673 119.914 0.191 0.000 2.630 723 V HA 0.131 4.252 4.120 0.002 0.000 0.305 723 V C 0.829 177.055 176.094 0.220 0.000 1.046 723 V CA -1.108 61.292 62.300 0.166 0.000 0.934 723 V CB 1.568 33.468 31.823 0.128 0.000 1.003 723 V HN 0.110 nan 8.190 nan 0.000 0.451 724 E N 3.087 123.368 120.200 0.135 0.000 2.384 724 E HA 0.531 4.882 4.350 0.002 0.000 0.266 724 E C 0.168 176.844 176.600 0.127 0.000 1.012 724 E CA 0.277 56.753 56.400 0.127 0.000 0.901 724 E CB 1.117 30.855 29.700 0.063 0.000 0.967 724 E HN 0.909 nan 8.360 nan 0.000 0.435 725 G N 2.155 111.051 108.800 0.160 0.000 2.360 725 G HA2 0.063 4.025 3.960 0.002 0.000 0.276 725 G HA3 0.063 4.025 3.960 0.002 0.000 0.276 725 G C -1.551 173.400 174.900 0.085 0.000 1.256 725 G CA -0.709 44.422 45.100 0.050 0.000 0.890 725 G HN 0.619 nan 8.290 nan 0.000 0.486 726 N N -1.123 117.538 118.700 -0.064 0.000 2.430 726 N HA 0.737 5.478 4.740 0.002 0.000 0.298 726 N C -1.842 173.561 175.510 -0.179 0.000 1.130 726 N CA -0.484 52.563 53.050 -0.005 0.000 0.894 726 N CB 1.258 39.725 38.487 -0.034 0.000 1.209 726 N HN 0.438 nan 8.380 nan 0.000 0.503 727 Y N 0.860 121.178 120.300 0.029 0.000 2.322 727 Y HA 0.333 4.885 4.550 0.002 0.000 0.324 727 Y C -0.164 175.739 175.900 0.005 0.000 1.027 727 Y CA -0.858 57.264 58.100 0.036 0.000 1.179 727 Y CB 1.298 39.821 38.460 0.106 0.000 1.136 727 Y HN 0.474 nan 8.280 nan 0.000 0.449 728 N N 2.907 121.648 118.700 0.069 0.000 2.422 728 N HA 0.326 5.068 4.740 0.002 0.000 0.264 728 N C -1.379 174.136 175.510 0.009 0.000 1.063 728 N CA 0.038 53.103 53.050 0.026 0.000 0.959 728 N CB 1.342 39.826 38.487 -0.005 0.000 1.087 728 N HN 0.360 nan 8.380 nan 0.000 0.483 729 V N 3.986 123.892 119.914 -0.013 0.000 2.326 729 V HA 0.202 4.323 4.120 0.002 0.000 0.281 729 V C 0.004 176.073 176.094 -0.041 0.000 1.015 729 V CA -0.911 61.357 62.300 -0.053 0.000 0.823 729 V CB 0.929 32.696 31.823 -0.093 0.000 1.009 729 V HN 0.573 nan 8.190 nan 0.000 0.436 730 N N 4.147 122.834 118.700 -0.022 0.000 2.408 730 N HA 0.468 5.209 4.740 0.002 0.000 0.280 730 N C -1.031 174.488 175.510 0.015 0.000 1.002 730 N CA -0.302 52.745 53.050 -0.006 0.000 0.907 730 N CB 2.040 40.525 38.487 -0.003 0.000 1.161 730 N HN 0.298 nan 8.380 nan 0.000 0.488 731 V N 3.519 123.450 119.914 0.028 0.000 2.266 731 V HA 0.300 4.421 4.120 0.002 0.000 0.271 731 V C 0.112 176.255 176.094 0.082 0.000 1.032 731 V CA -0.688 61.650 62.300 0.064 0.000 0.806 731 V CB 0.480 32.350 31.823 0.078 0.000 1.052 731 V HN 0.825 nan 8.190 nan 0.000 0.449 732 T N 2.528 117.124 114.554 0.070 0.000 2.922 732 T HA 0.706 5.057 4.350 0.002 0.000 0.285 732 T C -0.581 174.167 174.700 0.081 0.000 1.005 732 T CA -0.617 61.520 62.100 0.062 0.000 1.061 732 T CB 2.039 70.920 68.868 0.021 0.000 1.007 732 T HN 0.279 nan 8.240 nan 0.000 0.502 733 L N 2.518 123.768 121.223 0.044 0.000 2.298 733 L HA 0.660 5.001 4.340 0.002 0.000 0.284 733 L C 0.281 177.085 176.870 -0.110 0.000 1.013 733 L CA -0.196 54.588 54.840 -0.092 0.000 0.824 733 L CB 0.727 42.748 42.059 -0.063 0.000 1.221 733 L HN 0.782 nan 8.230 nan 0.000 0.418 734 R N 4.022 124.434 120.500 -0.147 0.000 3.422 734 R HA -0.139 4.203 4.340 0.002 0.000 0.267 734 R C 0.805 177.068 176.300 -0.062 0.000 1.074 734 R CA 0.952 56.991 56.100 -0.102 0.000 0.718 734 R CB -2.060 28.177 30.300 -0.103 0.000 1.157 734 R HN 1.366 nan 8.270 nan 0.000 0.440 735 G N -0.396 108.374 108.800 -0.051 0.000 2.273 735 G HA2 -0.347 3.614 3.960 0.002 0.000 0.280 735 G HA3 -0.347 3.614 3.960 0.002 0.000 0.280 735 G C -0.520 174.369 174.900 -0.019 0.000 1.047 735 G CA 0.261 45.343 45.100 -0.029 0.000 0.869 735 G HN 0.422 nan 8.290 nan 0.000 0.502 736 N N 0.346 119.039 118.700 -0.013 0.000 2.558 736 N HA 0.365 5.106 4.740 0.002 0.000 0.285 736 N C -2.804 172.719 175.510 0.021 0.000 1.112 736 N CA -1.413 51.636 53.050 -0.001 0.000 0.857 736 N CB 2.542 41.023 38.487 -0.009 0.000 1.376 736 N HN -0.001 nan 8.380 nan 0.000 0.526 737 P HA -0.036 nan 4.420 nan 0.000 0.250 737 P C 0.797 178.128 177.300 0.052 0.000 1.161 737 P CA 0.089 63.209 63.100 0.034 0.000 0.863 737 P CB -0.080 31.632 31.700 0.021 0.000 0.827 738 I N -0.181 120.436 120.570 0.078 0.000 0.000 738 I HA 0.145 4.317 4.170 0.002 0.000 0.000 738 I C 0.753 176.928 176.117 0.096 0.000 0.000 738 I CA -0.931 60.434 61.300 0.109 0.000 0.000 738 I CB 0.126 38.222 38.000 0.159 0.000 0.000 738 I HN -0.029 nan 8.210 nan 0.000 0.000 739 K N 3.262 123.739 120.400 0.127 0.000 2.476 739 K HA -0.208 4.113 4.320 0.002 0.000 0.273 739 K C 0.633 177.285 176.600 0.086 0.000 1.056 739 K CA 1.365 57.728 56.287 0.128 0.000 1.150 739 K CB -0.690 31.933 32.500 0.204 0.000 0.838 739 K HN 0.845 nan 8.250 nan 0.000 0.486 740 N N 3.552 122.288 118.700 0.060 0.000 2.701 740 N HA -0.234 4.507 4.740 0.002 0.000 0.252 740 N C -0.987 174.532 175.510 0.014 0.000 1.002 740 N CA 0.241 53.310 53.050 0.031 0.000 0.758 740 N CB -0.247 38.254 38.487 0.022 0.000 0.937 740 N HN 0.412 nan 8.380 nan 0.000 0.538 741 M N 0.579 120.191 119.600 0.021 0.000 2.149 741 M HA 0.440 4.922 4.480 0.002 0.000 0.342 741 M C -2.179 174.126 176.300 0.008 0.000 1.068 741 M CA -1.730 53.574 55.300 0.007 0.000 0.991 741 M CB 1.329 33.939 32.600 0.016 0.000 1.596 741 M HN 0.029 nan 8.290 nan 0.000 0.439 742 P HA 0.741 nan 4.420 nan 0.000 0.325 742 P C -1.128 176.162 177.300 -0.015 0.000 1.298 742 P CA -0.780 62.313 63.100 -0.011 0.000 0.771 742 P CB 1.595 33.290 31.700 -0.009 0.000 1.389 743 I N -1.342 119.217 120.570 -0.019 0.000 2.728 743 I HA 0.185 4.356 4.170 0.002 0.000 0.286 743 I C -1.851 174.262 176.117 -0.006 0.000 1.623 743 I CA -0.600 60.689 61.300 -0.019 0.000 1.048 743 I CB 1.625 39.602 38.000 -0.039 0.000 1.474 743 I HN 0.112 nan 8.210 nan 0.000 0.439 744 D N 5.337 125.740 120.400 0.005 0.000 2.339 744 D HA 0.573 5.214 4.640 0.002 0.000 0.245 744 D C -0.783 175.541 176.300 0.040 0.000 1.115 744 D CA 0.323 54.338 54.000 0.026 0.000 0.917 744 D CB 1.881 42.692 40.800 0.018 0.000 1.192 744 D HN 0.208 nan 8.370 nan 0.000 0.428 745 V N 1.776 121.743 119.914 0.088 0.000 2.760 745 V HA 0.276 4.397 4.120 0.002 0.000 0.309 745 V C -0.191 175.983 176.094 0.133 0.000 1.077 745 V CA -0.997 61.362 62.300 0.099 0.000 0.910 745 V CB 2.142 34.045 31.823 0.134 0.000 1.008 745 V HN 0.358 nan 8.190 nan 0.000 0.424 746 K N 2.997 123.436 120.400 0.065 0.000 2.227 746 K HA 0.588 4.909 4.320 0.002 0.000 0.280 746 K C -0.692 175.909 176.600 0.002 0.000 1.041 746 K CA -0.276 56.041 56.287 0.050 0.000 0.905 746 K CB 1.042 33.540 32.500 -0.004 0.000 1.068 746 K HN 0.846 nan 8.250 nan 0.000 0.470 747 C N 7.298 126.633 119.300 0.059 0.000 2.379 747 C HA 0.716 5.178 4.460 0.002 0.000 0.323 747 C C -0.295 174.679 174.990 -0.026 0.000 1.262 747 C CA -0.790 58.204 59.018 -0.040 0.000 1.581 747 C CB -0.954 26.762 27.740 -0.041 0.000 2.221 747 C HN 0.884 nan 8.230 nan 0.000 0.497 748 I N 1.923 122.415 120.570 -0.130 0.000 2.910 748 I HA 0.585 4.757 4.170 0.002 0.000 0.310 748 I C 0.114 176.217 176.117 -0.022 0.000 1.043 748 I CA -0.708 60.545 61.300 -0.079 0.000 1.053 748 I CB 0.988 38.914 38.000 -0.122 0.000 1.242 748 I HN 0.619 nan 8.210 nan 0.000 0.452 749 E N 1.203 121.420 120.200 0.028 0.000 2.508 749 E HA 0.205 4.556 4.350 0.002 0.000 0.266 749 E C -0.185 176.508 176.600 0.155 0.000 1.010 749 E CA 0.358 56.801 56.400 0.072 0.000 0.955 749 E CB 0.606 30.339 29.700 0.055 0.000 0.946 749 E HN 0.895 nan 8.360 nan 0.000 0.454 750 G N 1.818 110.732 108.800 0.189 0.000 2.728 750 G HA2 0.501 4.463 3.960 0.002 0.000 0.296 750 G HA3 0.501 4.463 3.960 0.002 0.000 0.296 750 G C -0.480 174.479 174.900 0.099 0.000 1.401 750 G CA -0.101 45.182 45.100 0.305 0.000 1.007 750 G HN 0.672 nan 8.290 nan 0.000 0.527 751 A N 2.493 125.349 122.820 0.061 0.000 2.587 751 A HA 0.222 4.544 4.320 0.002 0.000 0.233 751 A C 0.631 178.173 177.584 -0.070 0.000 1.049 751 A CA 0.145 52.171 52.037 -0.019 0.000 0.754 751 A CB 0.196 19.170 19.000 -0.044 0.000 0.977 751 A HN 0.729 nan 8.150 nan 0.000 0.509 752 N N 2.053 120.719 118.700 -0.056 0.000 2.816 752 N HA 0.348 5.089 4.740 0.002 0.000 0.236 752 N C 1.239 176.707 175.510 -0.071 0.000 1.076 752 N CA 0.415 53.427 53.050 -0.063 0.000 0.902 752 N CB 0.358 38.823 38.487 -0.037 0.000 1.149 752 N HN 0.632 nan 8.380 nan 0.000 0.506 753 G N 2.798 111.542 108.800 -0.093 0.000 2.839 753 G HA2 -0.421 3.541 3.960 0.002 0.000 0.221 753 G HA3 -0.421 3.541 3.960 0.002 0.000 0.221 753 G C 1.003 175.858 174.900 -0.076 0.000 1.271 753 G CA 1.553 46.596 45.100 -0.094 0.000 0.789 753 G HN 0.801 nan 8.290 nan 0.000 0.659 754 E N -0.139 120.026 120.200 -0.059 0.000 2.208 754 E HA -0.202 4.150 4.350 0.002 0.000 0.202 754 E C 0.838 177.420 176.600 -0.029 0.000 1.014 754 E CA 1.680 58.057 56.400 -0.039 0.000 0.819 754 E CB -0.283 29.400 29.700 -0.029 0.000 0.735 754 E HN 0.364 nan 8.360 nan 0.000 0.469 755 D N 0.338 120.719 120.400 -0.032 0.000 2.427 755 D HA 0.212 4.854 4.640 0.002 0.000 0.224 755 D C -0.770 175.511 176.300 -0.030 0.000 1.157 755 D CA 0.035 54.023 54.000 -0.021 0.000 0.828 755 D CB 0.713 41.504 40.800 -0.015 0.000 0.974 755 D HN -0.032 nan 8.370 nan 0.000 0.498 756 S N -0.187 115.480 115.700 -0.055 0.000 2.549 756 S HA 0.556 5.028 4.470 0.002 0.000 0.297 756 S C -0.121 174.416 174.600 -0.105 0.000 1.115 756 S CA -0.693 57.459 58.200 -0.081 0.000 1.059 756 S CB 1.417 64.550 63.200 -0.111 0.000 1.046 756 S HN 0.133 nan 8.310 nan 0.000 0.506 757 S N 2.036 117.677 115.700 -0.099 0.000 2.473 757 S HA 0.605 5.076 4.470 0.002 0.000 0.307 757 S C -0.643 173.899 174.600 -0.097 0.000 1.094 757 S CA -0.725 57.443 58.200 -0.054 0.000 1.070 757 S CB 0.334 63.537 63.200 0.004 0.000 1.019 757 S HN 0.444 nan 8.310 nan 0.000 0.480 758 F N 2.686 122.621 119.950 -0.025 0.000 2.590 758 F HA 0.337 4.867 4.527 0.004 0.000 0.389 758 F C 1.571 177.267 175.800 -0.174 0.000 1.049 758 F CA 0.716 58.650 58.000 -0.110 0.000 1.199 758 F CB 0.239 39.254 39.000 0.025 0.000 1.058 758 F HN 0.919 nan 8.300 nan 0.000 0.556 759 G N 2.013 110.768 108.800 -0.075 0.000 2.670 759 G HA2 0.207 4.168 3.960 0.002 0.000 0.219 759 G HA3 0.207 4.168 3.960 0.002 0.000 0.219 759 G C 0.033 174.783 174.900 -0.250 0.000 1.342 759 G CA 0.501 45.526 45.100 -0.125 0.000 0.902 759 G HN 0.637 nan 8.290 nan 0.000 0.553 760 S N -1.142 114.325 115.700 -0.389 0.000 2.677 760 S HA 0.806 5.278 4.470 0.002 0.000 0.304 760 S C -1.282 172.832 174.600 -0.810 0.000 1.108 760 S CA -0.816 57.124 58.200 -0.433 0.000 0.944 760 S CB 2.023 65.096 63.200 -0.213 0.000 1.127 760 S HN 0.138 nan 8.310 nan 0.000 0.511 761 F N -0.004 119.680 119.950 -0.444 0.000 2.599 761 F HA 0.744 5.273 4.527 0.003 0.000 0.311 761 F C 0.195 175.798 175.800 -0.328 0.000 1.076 761 F CA -0.447 57.282 58.000 -0.452 0.000 0.937 761 F CB 2.636 41.184 39.000 -0.753 0.000 1.282 761 F HN 0.877 nan 8.300 nan 0.000 0.460 762 T N 0.272 114.911 114.554 0.142 0.000 2.952 762 T HA 0.759 5.111 4.350 0.002 0.000 0.305 762 T C -1.352 173.529 174.700 0.301 0.000 1.064 762 T CA -0.662 61.537 62.100 0.164 0.000 1.008 762 T CB 1.311 70.217 68.868 0.064 0.000 1.078 762 T HN 0.599 nan 8.240 nan 0.000 0.459 763 F N -0.085 120.037 119.950 0.286 0.000 2.576 763 F HA 0.871 5.399 4.527 0.002 0.000 0.313 763 F C -0.829 175.087 175.800 0.193 0.000 1.078 763 F CA -0.967 57.162 58.000 0.215 0.000 0.921 763 F CB 1.654 40.796 39.000 0.237 0.000 1.232 763 F HN 0.598 nan 8.300 nan 0.000 0.459 764 T N 2.780 117.549 114.554 0.359 0.000 2.863 764 T HA 0.660 5.011 4.350 0.002 0.000 0.285 764 T C -0.830 174.053 174.700 0.305 0.000 1.009 764 T CA -0.634 61.599 62.100 0.221 0.000 0.989 764 T CB 1.915 70.839 68.868 0.093 0.000 1.004 764 T HN 0.590 nan 8.240 nan 0.000 0.455 765 V N 1.847 121.919 119.914 0.263 0.000 2.630 765 V HA 0.762 4.883 4.120 0.002 0.000 0.305 765 V C 0.117 176.292 176.094 0.135 0.000 1.046 765 V CA -1.036 61.408 62.300 0.241 0.000 0.934 765 V CB 1.642 33.659 31.823 0.322 0.000 1.003 765 V HN 1.069 nan 8.190 nan 0.000 0.451 766 A N 3.390 126.273 122.820 0.105 0.000 2.322 766 A HA 0.773 5.095 4.320 0.002 0.000 0.327 766 A C 0.452 178.082 177.584 0.077 0.000 1.394 766 A CA -0.276 51.800 52.037 0.066 0.000 0.921 766 A CB 0.165 19.187 19.000 0.037 0.000 1.153 766 A HN 1.309 nan 8.150 nan 0.000 0.523 767 A N 3.648 126.533 122.820 0.108 0.000 2.546 767 A HA 0.415 4.737 4.320 0.002 0.000 0.243 767 A C 0.376 177.987 177.584 0.045 0.000 1.063 767 A CA 0.331 52.431 52.037 0.104 0.000 0.757 767 A CB 0.100 19.213 19.000 0.187 0.000 0.991 767 A HN 0.679 nan 8.150 nan 0.000 0.503 768 K N 2.234 122.655 120.400 0.034 0.000 2.221 768 K HA 0.254 4.576 4.320 0.002 0.000 0.258 768 K C -0.247 176.355 176.600 0.004 0.000 0.944 768 K CA -0.763 55.532 56.287 0.012 0.000 0.823 768 K CB 1.712 34.222 32.500 0.016 0.000 1.113 768 K HN 0.915 nan 8.250 nan 0.000 0.431 769 N N 1.037 119.730 118.700 -0.012 0.000 2.431 769 N HA 0.034 4.775 4.740 0.002 0.000 0.289 769 N C 0.629 176.137 175.510 -0.004 0.000 1.277 769 N CA -0.319 52.722 53.050 -0.014 0.000 0.972 769 N CB 0.299 38.764 38.487 -0.037 0.000 1.143 769 N HN 0.484 nan 8.380 nan 0.000 0.578 770 K N -0.991 119.408 120.400 -0.001 0.000 2.365 770 K HA 0.044 4.366 4.320 0.002 0.000 0.199 770 K C 1.268 177.869 176.600 0.001 0.000 1.045 770 K CA 0.890 57.179 56.287 0.003 0.000 0.962 770 K CB -0.006 32.498 32.500 0.007 0.000 0.759 770 K HN 0.352 nan 8.250 nan 0.000 0.469 771 K N 0.105 120.503 120.400 -0.003 0.000 2.228 771 K HA 0.029 4.351 4.320 0.002 0.000 0.202 771 K C 0.805 177.403 176.600 -0.003 0.000 1.051 771 K CA 0.878 57.163 56.287 -0.004 0.000 0.960 771 K CB 0.185 32.681 32.500 -0.008 0.000 0.743 771 K HN 0.494 nan 8.250 nan 0.000 0.458 772 G N 1.162 109.960 108.800 -0.004 0.000 2.134 772 G HA2 -0.213 3.748 3.960 0.002 0.000 0.209 772 G HA3 -0.213 3.748 3.960 0.002 0.000 0.209 772 G C -0.486 174.411 174.900 -0.006 0.000 0.993 772 G CA -0.176 44.923 45.100 -0.002 0.000 0.669 772 G HN 0.316 nan 8.290 nan 0.000 0.519 773 E N -0.699 119.493 120.200 -0.013 0.000 2.222 773 E HA 0.579 4.930 4.350 0.002 0.000 0.267 773 E C 0.342 176.926 176.600 -0.026 0.000 0.963 773 E CA -0.985 55.404 56.400 -0.018 0.000 0.837 773 E CB 2.297 31.983 29.700 -0.023 0.000 1.183 773 E HN 0.078 nan 8.360 nan 0.000 0.403 774 V N 3.361 123.259 119.914 -0.027 0.000 2.485 774 V HA -0.029 4.093 4.120 0.002 0.000 0.287 774 V C 0.760 176.813 176.094 -0.067 0.000 1.022 774 V CA 0.240 62.520 62.300 -0.033 0.000 1.067 774 V CB 0.272 32.079 31.823 -0.026 0.000 0.967 774 V HN 0.541 nan 8.190 nan 0.000 0.479 775 K N 2.752 123.102 120.400 -0.084 0.000 2.344 775 K HA 0.035 4.356 4.320 0.002 0.000 0.260 775 K C 1.205 177.698 176.600 -0.178 0.000 0.988 775 K CA 0.887 57.069 56.287 -0.174 0.000 0.909 775 K CB 0.732 33.136 32.500 -0.161 0.000 0.968 775 K HN 0.942 nan 8.250 nan 0.000 0.505 776 T N -1.246 113.142 114.554 -0.278 0.000 2.975 776 T HA 0.099 4.450 4.350 0.002 0.000 0.261 776 T C 0.070 174.724 174.700 -0.076 0.000 0.984 776 T CA -0.268 61.741 62.100 -0.150 0.000 0.911 776 T CB 0.046 68.863 68.868 -0.085 0.000 1.127 776 T HN 0.514 nan 8.240 nan 0.000 0.514 777 Y N -0.439 119.846 120.300 -0.027 0.000 2.659 777 Y HA 0.926 5.477 4.550 0.002 0.000 0.333 777 Y C 0.870 176.745 175.900 -0.042 0.000 1.064 777 Y CA -1.670 56.404 58.100 -0.042 0.000 1.141 777 Y CB 0.638 39.086 38.460 -0.020 0.000 1.316 777 Y HN 0.036 nan 8.280 nan 0.000 0.509 778 G N -0.761 108.154 108.800 0.192 0.000 2.975 778 G HA2 0.440 4.402 3.960 0.002 0.000 0.159 778 G HA3 0.440 4.402 3.960 0.002 0.000 0.159 778 G C 0.666 175.773 174.900 0.345 0.000 1.525 778 G CA -0.627 44.563 45.100 0.150 0.000 1.075 778 G HN 1.846 nan 8.290 nan 0.000 0.574 779 G N -1.436 107.546 108.800 0.304 0.000 2.238 779 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 779 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 779 G C 0.114 175.144 174.900 0.217 0.000 0.996 779 G CA 0.374 45.611 45.100 0.227 0.000 0.632 779 G HN 0.641 nan 8.290 nan 0.000 0.503 780 D N 0.914 121.475 120.400 0.267 0.000 2.339 780 D HA 0.290 4.932 4.640 0.002 0.000 0.245 780 D C 0.445 176.759 176.300 0.024 0.000 1.115 780 D CA -0.050 53.999 54.000 0.081 0.000 0.917 780 D CB 1.173 41.944 40.800 -0.048 0.000 1.192 780 D HN 0.299 nan 8.370 nan 0.000 0.428 781 K N 1.473 121.874 120.400 0.001 0.000 2.378 781 K HA 0.061 4.383 4.320 0.002 0.000 0.288 781 K C -1.212 175.382 176.600 -0.010 0.000 1.057 781 K CA -0.135 56.157 56.287 0.009 0.000 0.971 781 K CB 0.157 32.654 32.500 -0.005 0.000 0.975 781 K HN 0.234 nan 8.250 nan 0.000 0.475 782 F N 4.651 124.502 119.950 -0.165 0.000 2.445 782 F HA 0.281 4.809 4.527 0.001 0.000 0.348 782 F C -0.924 174.821 175.800 -0.092 0.000 1.125 782 F CA -0.817 57.058 58.000 -0.208 0.000 0.983 782 F CB 1.202 40.051 39.000 -0.252 0.000 1.198 782 F HN 0.582 nan 8.300 nan 0.000 0.436 783 E N 5.521 125.384 120.200 -0.561 0.000 2.199 783 E HA 0.601 4.952 4.350 0.002 0.000 0.265 783 E C -1.882 174.365 176.600 -0.589 0.000 0.882 783 E CA -0.747 55.368 56.400 -0.475 0.000 0.759 783 E CB 1.958 31.498 29.700 -0.266 0.000 1.148 783 E HN 0.466 nan 8.360 nan 0.000 0.412 784 V N 3.360 122.979 119.914 -0.491 0.000 2.409 784 V HA 0.321 4.442 4.120 0.002 0.000 0.291 784 V C -0.413 175.529 176.094 -0.253 0.000 1.020 784 V CA -0.631 61.456 62.300 -0.354 0.000 0.848 784 V CB 1.705 33.331 31.823 -0.328 0.000 0.990 784 V HN 0.608 nan 8.190 nan 0.000 0.430 785 S N 5.891 121.456 115.700 -0.225 0.000 2.566 785 S HA 0.648 5.120 4.470 0.002 0.000 0.324 785 S C -0.359 174.108 174.600 -0.222 0.000 1.081 785 S CA -0.400 57.680 58.200 -0.199 0.000 1.105 785 S CB 0.472 63.576 63.200 -0.160 0.000 0.981 785 S HN 0.534 nan 8.310 nan 0.000 0.464 786 I N 3.416 123.843 120.570 -0.239 0.000 2.359 786 I HA 0.387 4.559 4.170 0.002 0.000 0.294 786 I C -0.170 175.848 176.117 -0.165 0.000 0.987 786 I CA -0.485 60.668 61.300 -0.246 0.000 1.225 786 I CB 1.838 39.641 38.000 -0.329 0.000 1.366 786 I HN 0.377 nan 8.210 nan 0.000 0.466 787 T N 4.225 118.736 114.554 -0.072 0.000 2.809 787 T HA 0.747 5.099 4.350 0.002 0.000 0.284 787 T C 0.106 174.877 174.700 0.118 0.000 0.992 787 T CA -0.690 61.403 62.100 -0.012 0.000 0.957 787 T CB 1.897 70.746 68.868 -0.031 0.000 0.942 787 T HN 1.032 nan 8.240 nan 0.000 0.439 788 G N 3.383 112.271 108.800 0.147 0.000 2.321 788 G HA2 0.558 4.519 3.960 0.002 0.000 0.296 788 G HA3 0.558 4.519 3.960 0.002 0.000 0.296 788 G C -3.532 171.570 174.900 0.336 0.000 1.287 788 G CA -0.917 44.237 45.100 0.090 0.000 0.846 788 G HN 0.438 nan 8.290 nan 0.000 0.508 789 P HA 0.604 nan 4.420 nan 0.000 0.297 789 P C -0.860 176.779 177.300 0.566 0.000 1.331 789 P CA -0.392 62.930 63.100 0.370 0.000 0.803 789 P CB 1.709 33.465 31.700 0.093 0.000 0.929 790 A N 2.535 125.771 122.820 0.693 0.000 2.599 790 A HA 0.254 4.576 4.320 0.002 0.000 0.281 790 A C 1.055 178.886 177.584 0.412 0.000 1.137 790 A CA -0.406 51.956 52.037 0.543 0.000 0.767 790 A CB 0.390 19.653 19.000 0.439 0.000 1.266 790 A HN 0.525 nan 8.150 nan 0.000 0.420 791 E N 1.871 122.213 120.200 0.236 0.000 2.130 791 E HA -0.181 4.170 4.350 0.002 0.000 0.196 791 E C 0.503 177.200 176.600 0.161 0.000 0.998 791 E CA 1.832 58.321 56.400 0.148 0.000 0.806 791 E CB 0.160 29.926 29.700 0.110 0.000 0.738 791 E HN 0.824 nan 8.360 nan 0.000 0.459 792 E N -0.298 120.011 120.200 0.182 0.000 2.331 792 E HA 0.549 4.901 4.350 0.002 0.000 0.275 792 E C -1.023 175.665 176.600 0.146 0.000 0.895 792 E CA -0.751 55.744 56.400 0.159 0.000 0.753 792 E CB 1.958 31.723 29.700 0.108 0.000 1.216 792 E HN 0.115 nan 8.360 nan 0.000 0.434 793 I N 1.395 122.040 120.570 0.125 0.000 2.894 793 I HA 0.553 4.725 4.170 0.002 0.000 0.302 793 I C -1.703 174.450 176.117 0.061 0.000 1.188 793 I CA -0.496 60.843 61.300 0.064 0.000 1.014 793 I CB 2.625 40.608 38.000 -0.029 0.000 1.242 793 I HN 0.878 nan 8.210 nan 0.000 0.430 794 T N 4.374 118.967 114.554 0.065 0.000 3.237 794 T HA 0.551 4.902 4.350 0.002 0.000 0.319 794 T C -1.414 173.343 174.700 0.095 0.000 1.037 794 T CA -0.579 61.559 62.100 0.063 0.000 1.048 794 T CB 1.312 70.215 68.868 0.059 0.000 1.081 794 T HN 0.500 nan 8.240 nan 0.000 0.455 795 L N 1.630 122.890 121.223 0.061 0.000 2.323 795 L HA 0.999 5.340 4.340 0.002 0.000 0.265 795 L C -1.564 175.336 176.870 0.050 0.000 1.012 795 L CA -0.220 54.661 54.840 0.068 0.000 0.820 795 L CB 2.243 44.282 42.059 -0.034 0.000 1.334 795 L HN 0.815 nan 8.230 nan 0.000 0.427 796 D N 2.301 122.738 120.400 0.062 0.000 2.863 796 D HA 0.702 5.343 4.640 0.002 0.000 0.245 796 D C -1.386 174.951 176.300 0.061 0.000 1.211 796 D CA 0.053 54.087 54.000 0.056 0.000 0.888 796 D CB 2.132 42.974 40.800 0.069 0.000 1.483 796 D HN 0.789 nan 8.370 nan 0.000 0.533 797 A N 3.642 126.510 122.820 0.080 0.000 2.277 797 A HA 0.661 4.982 4.320 0.002 0.000 0.318 797 A C -0.546 177.212 177.584 0.291 0.000 1.339 797 A CA -0.465 51.696 52.037 0.206 0.000 0.875 797 A CB -0.083 18.944 19.000 0.045 0.000 1.158 797 A HN 0.541 nan 8.150 nan 0.000 0.514 798 I N 1.859 122.612 120.570 0.305 0.000 2.433 798 I HA 0.237 4.408 4.170 0.002 0.000 0.292 798 I C -0.436 175.722 176.117 0.068 0.000 1.001 798 I CA -0.625 60.762 61.300 0.145 0.000 1.119 798 I CB 2.073 40.103 38.000 0.051 0.000 1.289 798 I HN 0.538 nan 8.210 nan 0.000 0.438 799 D N 6.932 127.363 120.400 0.051 0.000 2.453 799 D HA 0.047 4.689 4.640 0.002 0.000 0.223 799 D C -0.472 175.678 176.300 -0.249 0.000 1.183 799 D CA -0.272 53.628 54.000 -0.167 0.000 0.933 799 D CB 0.255 41.075 40.800 0.033 0.000 1.038 799 D HN 0.351 nan 8.370 nan 0.000 0.513 800 N N 3.482 121.982 118.700 -0.334 0.000 2.429 800 N HA -0.050 4.692 4.740 0.002 0.000 0.271 800 N C 0.128 175.464 175.510 -0.289 0.000 1.272 800 N CA 0.208 53.112 53.050 -0.243 0.000 0.921 800 N CB 0.499 38.859 38.487 -0.212 0.000 1.128 800 N HN 0.466 nan 8.380 nan 0.000 0.481 801 Q N 1.591 121.287 119.800 -0.174 0.000 3.223 801 Q HA 0.004 4.345 4.340 0.002 0.000 0.299 801 Q C -0.170 175.777 176.000 -0.088 0.000 1.385 801 Q CA 0.087 55.810 55.803 -0.133 0.000 0.942 801 Q CB -0.182 28.520 28.738 -0.061 0.000 1.748 801 Q HN 0.584 nan 8.270 nan 0.000 0.523 802 D N -1.657 118.657 120.400 -0.144 0.000 2.619 802 D HA 0.109 4.750 4.640 0.002 0.000 0.300 802 D C 0.898 177.131 176.300 -0.111 0.000 1.502 802 D CA 0.429 54.378 54.000 -0.085 0.000 0.865 802 D CB 0.043 40.794 40.800 -0.081 0.000 1.343 802 D HN 0.318 nan 8.370 nan 0.000 0.447 803 G N 0.146 108.845 108.800 -0.168 0.000 2.278 803 G HA2 -0.149 3.813 3.960 0.002 0.000 0.210 803 G HA3 -0.149 3.813 3.960 0.002 0.000 0.210 803 G C 0.372 175.173 174.900 -0.165 0.000 1.000 803 G CA 0.240 45.257 45.100 -0.139 0.000 0.635 803 G HN 0.972 nan 8.290 nan 0.000 0.495 804 T N -1.311 113.061 114.554 -0.303 0.000 2.918 804 T HA 0.768 5.119 4.350 0.002 0.000 0.286 804 T C -0.652 173.644 174.700 -0.672 0.000 1.026 804 T CA -0.782 61.154 62.100 -0.273 0.000 1.031 804 T CB 2.449 71.222 68.868 -0.159 0.000 1.046 804 T HN 0.416 nan 8.240 nan 0.000 0.479 805 Y N -0.281 119.793 120.300 -0.378 0.000 2.485 805 Y HA 0.637 5.191 4.550 0.006 0.000 0.345 805 Y C 0.516 176.102 175.900 -0.523 0.000 0.998 805 Y CA -0.902 56.748 58.100 -0.750 0.000 1.059 805 Y CB 2.891 40.263 38.460 -1.815 0.000 1.234 805 Y HN 0.743 nan 8.280 nan 0.000 0.461 806 T N 1.873 116.280 114.554 -0.246 0.000 2.886 806 T HA 0.735 5.086 4.350 0.002 0.000 0.292 806 T C -1.036 173.693 174.700 0.049 0.000 1.012 806 T CA -0.767 61.288 62.100 -0.076 0.000 0.982 806 T CB 1.321 70.148 68.868 -0.068 0.000 1.018 806 T HN 0.711 nan 8.240 nan 0.000 0.451 807 A N 2.099 124.785 122.820 -0.224 0.000 2.303 807 A HA 0.859 5.181 4.320 0.002 0.000 0.320 807 A C -0.224 177.348 177.584 -0.019 0.000 1.192 807 A CA -0.766 51.141 52.037 -0.216 0.000 0.821 807 A CB 0.609 19.208 19.000 -0.669 0.000 1.188 807 A HN 1.043 nan 8.150 nan 0.000 0.492 808 A N 2.449 125.345 122.820 0.128 0.000 2.330 808 A HA 0.811 5.132 4.320 0.002 0.000 0.313 808 A C -1.040 176.717 177.584 0.288 0.000 1.124 808 A CA -0.504 51.638 52.037 0.175 0.000 0.774 808 A CB 0.567 19.606 19.000 0.066 0.000 1.198 808 A HN 1.694 nan 8.150 nan 0.000 0.465 809 Y N -0.131 120.208 120.300 0.064 0.000 2.479 809 Y HA 0.700 5.253 4.550 0.004 0.000 0.338 809 Y C -0.333 175.640 175.900 0.121 0.000 1.055 809 Y CA -1.571 56.569 58.100 0.066 0.000 1.023 809 Y CB 0.988 39.472 38.460 0.039 0.000 1.287 809 Y HN 0.640 nan 8.280 nan 0.000 0.447 810 S N 4.888 120.644 115.700 0.094 0.000 2.448 810 S HA 0.666 5.138 4.470 0.002 0.000 0.320 810 S C -1.090 173.579 174.600 0.115 0.000 1.071 810 S CA -0.625 57.607 58.200 0.054 0.000 1.113 810 S CB 0.781 63.992 63.200 0.018 0.000 0.972 810 S HN 0.915 nan 8.310 nan 0.000 0.465 811 L N 4.306 125.620 121.223 0.151 0.000 2.341 811 L HA 0.752 5.094 4.340 0.002 0.000 0.278 811 L C -1.494 175.419 176.870 0.072 0.000 1.005 811 L CA -0.821 54.059 54.840 0.066 0.000 0.818 811 L CB 1.870 43.893 42.059 -0.060 0.000 1.259 811 L HN 0.607 nan 8.230 nan 0.000 0.418 812 V N 4.005 123.965 119.914 0.076 0.000 2.569 812 V HA 0.907 5.029 4.120 0.002 0.000 0.301 812 V C 0.030 176.230 176.094 0.176 0.000 1.044 812 V CA -0.171 62.203 62.300 0.124 0.000 0.874 812 V CB 1.647 33.543 31.823 0.121 0.000 1.002 812 V HN 0.989 nan 8.190 nan 0.000 0.424 813 G N 3.704 112.641 108.800 0.228 0.000 2.451 813 G HA2 0.299 4.261 3.960 0.002 0.000 0.292 813 G HA3 0.299 4.261 3.960 0.002 0.000 0.292 813 G C -1.781 173.292 174.900 0.289 0.000 1.427 813 G CA -0.769 44.503 45.100 0.288 0.000 0.792 813 G HN 0.410 nan 8.290 nan 0.000 0.498 814 N N 0.635 119.457 118.700 0.202 0.000 2.457 814 N HA 0.668 5.410 4.740 0.002 0.000 0.250 814 N C 0.382 175.928 175.510 0.060 0.000 0.982 814 N CA 0.763 53.894 53.050 0.135 0.000 0.941 814 N CB 1.456 39.994 38.487 0.085 0.000 1.120 814 N HN 1.302 nan 8.380 nan 0.000 0.505 815 G N 1.364 110.189 108.800 0.042 0.000 2.367 815 G HA2 0.147 4.108 3.960 0.002 0.000 0.272 815 G HA3 0.147 4.108 3.960 0.002 0.000 0.272 815 G C -1.484 173.331 174.900 -0.140 0.000 1.271 815 G CA -0.834 44.191 45.100 -0.124 0.000 0.893 815 G HN 0.391 nan 8.290 nan 0.000 0.485 816 R N -0.731 119.594 120.500 -0.293 0.000 2.589 816 R HA 0.720 5.062 4.340 0.002 0.000 0.293 816 R C -1.523 174.535 176.300 -0.403 0.000 0.963 816 R CA -0.474 55.513 56.100 -0.188 0.000 0.905 816 R CB 1.825 32.061 30.300 -0.108 0.000 1.144 816 R HN 0.289 nan 8.270 nan 0.000 0.459 817 F N -0.373 119.543 119.950 -0.056 0.000 2.577 817 F HA 0.417 4.945 4.527 0.001 0.000 0.318 817 F C 0.156 175.864 175.800 -0.153 0.000 1.065 817 F CA -0.610 57.330 58.000 -0.100 0.000 0.929 817 F CB 2.613 41.545 39.000 -0.114 0.000 1.237 817 F HN 0.286 nan 8.300 nan 0.000 0.468 818 S N 0.936 116.653 115.700 0.029 0.000 2.736 818 S HA 0.540 5.011 4.470 0.002 0.000 0.285 818 S C -1.084 173.375 174.600 -0.234 0.000 1.163 818 S CA -0.364 57.754 58.200 -0.136 0.000 1.025 818 S CB 1.050 64.194 63.200 -0.092 0.000 1.030 818 S HN 0.577 nan 8.310 nan 0.000 0.486 819 T N 3.529 117.793 114.554 -0.484 0.000 2.770 819 T HA 0.582 4.933 4.350 0.002 0.000 0.283 819 T C 0.372 174.833 174.700 -0.399 0.000 0.988 819 T CA -0.458 61.323 62.100 -0.532 0.000 0.957 819 T CB 1.243 69.598 68.868 -0.856 0.000 0.930 819 T HN 0.670 nan 8.240 nan 0.000 0.443 820 G N 1.910 110.576 108.800 -0.223 0.000 2.338 820 G HA2 0.563 4.524 3.960 0.002 0.000 0.298 820 G HA3 0.563 4.524 3.960 0.002 0.000 0.298 820 G C -0.770 174.038 174.900 -0.153 0.000 1.140 820 G CA -0.465 44.568 45.100 -0.112 0.000 0.860 820 G HN 0.667 nan 8.290 nan 0.000 0.470 821 V N 2.128 121.979 119.914 -0.106 0.000 2.482 821 V HA 0.484 4.606 4.120 0.002 0.000 0.295 821 V C -0.211 175.791 176.094 -0.152 0.000 1.026 821 V CA -1.051 61.196 62.300 -0.089 0.000 0.856 821 V CB 1.437 33.317 31.823 0.094 0.000 1.001 821 V HN 0.719 nan 8.190 nan 0.000 0.424 822 K N 4.329 124.594 120.400 -0.224 0.000 2.259 822 K HA 0.745 5.066 4.320 0.002 0.000 0.252 822 K C -1.339 175.208 176.600 -0.088 0.000 0.936 822 K CA -0.680 55.490 56.287 -0.196 0.000 0.810 822 K CB 2.695 35.035 32.500 -0.267 0.000 1.143 822 K HN 0.541 nan 8.250 nan 0.000 0.427 823 L N 3.859 125.063 121.223 -0.032 0.000 2.318 823 L HA 0.297 4.638 4.340 0.002 0.000 0.277 823 L C -0.544 176.299 176.870 -0.044 0.000 1.008 823 L CA -0.510 54.315 54.840 -0.026 0.000 0.846 823 L CB 0.917 42.970 42.059 -0.011 0.000 1.220 823 L HN 0.765 nan 8.230 nan 0.000 0.423 824 N N 3.310 121.979 118.700 -0.053 0.000 2.727 824 N HA -0.181 4.560 4.740 0.002 0.000 0.251 824 N C 0.942 176.431 175.510 -0.034 0.000 1.040 824 N CA 1.068 54.098 53.050 -0.033 0.000 0.712 824 N CB -0.775 37.702 38.487 -0.016 0.000 0.912 824 N HN 1.090 nan 8.380 nan 0.000 0.545 825 G N -0.864 107.901 108.800 -0.058 0.000 2.187 825 G HA2 -0.354 3.607 3.960 0.002 0.000 0.261 825 G HA3 -0.354 3.607 3.960 0.002 0.000 0.261 825 G C -0.020 174.847 174.900 -0.054 0.000 1.000 825 G CA 1.135 46.197 45.100 -0.063 0.000 0.718 825 G HN 0.558 nan 8.290 nan 0.000 0.519 826 K N -0.278 120.091 120.400 -0.051 0.000 2.378 826 K HA 0.435 4.756 4.320 0.002 0.000 0.252 826 K C -0.344 176.243 176.600 -0.022 0.000 0.931 826 K CA -1.010 55.275 56.287 -0.005 0.000 0.794 826 K CB 1.301 33.816 32.500 0.025 0.000 1.181 826 K HN 0.329 nan 8.250 nan 0.000 0.425 827 H N 1.663 120.728 119.070 -0.008 0.000 2.897 827 H HA 0.046 4.600 4.556 -0.003 0.000 0.347 827 H C 0.512 175.848 175.328 0.014 0.000 1.068 827 H CA 0.174 56.220 56.048 -0.003 0.000 1.426 827 H CB 0.289 30.046 29.762 -0.009 0.000 1.410 827 H HN 0.442 nan 8.280 nan 0.000 0.597 828 I N -0.958 119.695 120.570 0.138 0.000 2.886 828 I HA 0.208 4.380 4.170 0.002 0.000 0.299 828 I C 0.064 176.237 176.117 0.093 0.000 1.044 828 I CA -0.895 60.468 61.300 0.105 0.000 1.310 828 I CB 0.747 38.816 38.000 0.115 0.000 1.441 828 I HN 0.495 nan 8.210 nan 0.000 0.578 829 E N 3.034 123.272 120.200 0.062 0.000 2.562 829 E HA 0.162 4.513 4.350 0.002 0.000 0.241 829 E C 0.637 177.255 176.600 0.031 0.000 1.136 829 E CA 0.913 57.336 56.400 0.038 0.000 0.952 829 E CB -0.286 29.428 29.700 0.024 0.000 0.975 829 E HN 1.021 nan 8.360 nan 0.000 0.494 830 G N 2.818 111.636 108.800 0.030 0.000 2.255 830 G HA2 -0.240 3.721 3.960 0.002 0.000 0.239 830 G HA3 -0.240 3.721 3.960 0.002 0.000 0.239 830 G C -0.053 174.891 174.900 0.074 0.000 1.083 830 G CA 0.153 45.271 45.100 0.029 0.000 0.826 830 G HN 0.461 nan 8.290 nan 0.000 0.493 831 S N 0.185 115.935 115.700 0.083 0.000 2.482 831 S HA 0.825 5.297 4.470 0.002 0.000 0.303 831 S C -1.919 172.700 174.600 0.031 0.000 1.091 831 S CA -1.083 57.203 58.200 0.143 0.000 1.057 831 S CB 1.774 65.127 63.200 0.256 0.000 1.031 831 S HN 0.204 nan 8.310 nan 0.000 0.485 832 P HA 0.390 nan 4.420 nan 0.000 0.275 832 P C -1.045 176.275 177.300 0.034 0.000 1.266 832 P CA -0.462 62.637 63.100 -0.001 0.000 0.793 832 P CB 0.239 31.896 31.700 -0.072 0.000 1.074 833 F N -1.940 117.957 119.950 -0.089 0.000 2.532 833 F HA 0.656 5.184 4.527 0.001 0.000 0.321 833 F C -0.229 175.526 175.800 -0.074 0.000 1.089 833 F CA -1.232 56.711 58.000 -0.095 0.000 0.926 833 F CB 1.590 40.509 39.000 -0.135 0.000 1.168 833 F HN 0.025 nan 8.300 nan 0.000 0.459 834 K N 3.331 123.816 120.400 0.143 0.000 2.110 834 K HA 0.532 4.853 4.320 0.002 0.000 0.263 834 K C -1.140 175.551 176.600 0.151 0.000 0.975 834 K CA -0.337 55.990 56.287 0.066 0.000 0.895 834 K CB 1.646 34.166 32.500 0.034 0.000 1.060 834 K HN 1.087 nan 8.250 nan 0.000 0.448 835 Q N 0.016 119.880 119.800 0.107 0.000 2.737 835 Q HA 0.558 4.900 4.340 0.002 0.000 0.307 835 Q C -1.729 174.339 176.000 0.113 0.000 0.905 835 Q CA -1.144 54.724 55.803 0.107 0.000 0.753 835 Q CB 1.811 30.613 28.738 0.108 0.000 1.463 835 Q HN 0.234 nan 8.270 nan 0.000 0.455 836 V N 1.046 121.021 119.914 0.101 0.000 2.777 836 V HA 0.583 4.705 4.120 0.002 0.000 0.306 836 V C -1.241 174.933 176.094 0.133 0.000 1.112 836 V CA -0.647 61.731 62.300 0.130 0.000 0.917 836 V CB 1.811 33.679 31.823 0.075 0.000 1.018 836 V HN 0.741 nan 8.190 nan 0.000 0.426 837 L N 3.896 125.241 121.223 0.204 0.000 2.436 837 L HA 0.861 5.202 4.340 0.002 0.000 0.268 837 L C 0.589 177.583 176.870 0.206 0.000 0.974 837 L CA 0.800 55.752 54.840 0.187 0.000 0.826 837 L CB 1.702 43.850 42.059 0.147 0.000 1.291 837 L HN 1.018 nan 8.230 nan 0.000 0.406 838 G N 4.260 113.163 108.800 0.173 0.000 2.662 838 G HA2 -0.210 3.751 3.960 0.002 0.000 0.236 838 G HA3 -0.210 3.751 3.960 0.002 0.000 0.236 838 G C -0.859 174.103 174.900 0.104 0.000 1.212 838 G CA -0.205 44.981 45.100 0.144 0.000 0.968 838 G HN 0.675 nan 8.290 nan 0.000 0.576 839 N N 0.742 119.493 118.700 0.085 0.000 2.718 839 N HA 0.362 5.104 4.740 0.002 0.000 0.260 839 N C -2.786 172.746 175.510 0.038 0.000 1.089 839 N CA -0.631 52.452 53.050 0.055 0.000 1.021 839 N CB 2.699 41.215 38.487 0.048 0.000 1.618 839 N HN 0.155 nan 8.380 nan 0.000 0.554 840 P HA -0.011 nan 4.420 nan 0.000 0.242 840 P C 1.006 178.306 177.300 0.001 0.000 1.198 840 P CA 0.760 63.858 63.100 -0.004 0.000 0.756 840 P CB 0.243 31.930 31.700 -0.022 0.000 0.911 841 G N 1.581 110.388 108.800 0.012 0.000 2.618 841 G HA2 -0.103 3.858 3.960 0.002 0.000 0.222 841 G HA3 -0.103 3.858 3.960 0.002 0.000 0.222 841 G C 1.139 176.047 174.900 0.014 0.000 1.520 841 G CA 0.090 45.196 45.100 0.011 0.000 0.930 841 G HN 0.267 nan 8.290 nan 0.000 0.547 842 K N 1.003 121.416 120.400 0.020 0.000 2.444 842 K HA -0.101 4.221 4.320 0.002 0.000 0.200 842 K C 1.129 177.745 176.600 0.026 0.000 1.045 842 K CA 0.673 56.974 56.287 0.023 0.000 0.934 842 K CB -0.297 32.219 32.500 0.027 0.000 0.756 842 K HN 0.255 nan 8.250 nan 0.000 0.477 843 K N 2.255 122.672 120.400 0.028 0.000 2.569 843 K HA -0.109 4.213 4.320 0.002 0.000 0.280 843 K C -0.149 176.461 176.600 0.017 0.000 0.984 843 K CA 0.005 56.309 56.287 0.028 0.000 1.064 843 K CB 0.308 32.820 32.500 0.019 0.000 0.866 843 K HN 0.117 nan 8.250 nan 0.000 0.492 844 N N 3.309 122.021 118.700 0.019 0.000 2.381 844 N HA 0.014 4.756 4.740 0.002 0.000 0.241 844 N C -1.634 173.875 175.510 -0.001 0.000 1.279 844 N CA -1.195 51.860 53.050 0.009 0.000 0.896 844 N CB 0.839 39.331 38.487 0.010 0.000 1.118 844 N HN 0.491 nan 8.380 nan 0.000 0.438 845 P HA -0.022 nan 4.420 nan 0.000 0.213 845 P C 0.290 177.578 177.300 -0.021 0.000 1.156 845 P CA 0.964 64.057 63.100 -0.013 0.000 0.884 845 P CB -0.168 31.526 31.700 -0.010 0.000 0.774 846 E N 0.771 120.957 120.200 -0.022 0.000 2.401 846 E HA 0.084 4.435 4.350 0.002 0.000 0.203 846 E C -0.354 176.215 176.600 -0.052 0.000 1.229 846 E CA -0.084 56.296 56.400 -0.033 0.000 1.000 846 E CB -0.656 29.028 29.700 -0.027 0.000 1.052 846 E HN -0.034 nan 8.360 nan 0.000 0.497 847 V N 1.754 121.636 119.914 -0.052 0.000 2.427 847 V HA 0.176 4.297 4.120 0.002 0.000 0.286 847 V C 0.279 176.318 176.094 -0.091 0.000 1.034 847 V CA -0.731 61.522 62.300 -0.079 0.000 0.893 847 V CB 1.692 33.493 31.823 -0.037 0.000 0.982 847 V HN 0.243 nan 8.190 nan 0.000 0.452 848 K N 1.951 122.253 120.400 -0.164 0.000 2.127 848 K HA 0.456 4.777 4.320 0.002 0.000 0.240 848 K C -0.020 176.537 176.600 -0.071 0.000 1.024 848 K CA -0.413 55.790 56.287 -0.140 0.000 0.918 848 K CB 0.968 33.335 32.500 -0.222 0.000 1.108 848 K HN 0.524 nan 8.250 nan 0.000 0.485 849 S N 2.100 117.819 115.700 0.032 0.000 2.150 849 S HA 0.235 4.707 4.470 0.002 0.000 0.171 849 S C -0.352 174.425 174.600 0.295 0.000 1.620 849 S CA -0.879 57.428 58.200 0.178 0.000 1.190 849 S CB -0.529 62.708 63.200 0.062 0.000 1.102 849 S HN 0.439 nan 8.310 nan 0.000 0.464 850 F N 1.312 121.271 119.950 0.016 0.000 2.472 850 F HA 0.624 5.152 4.527 0.002 0.000 0.312 850 F C 0.306 176.117 175.800 0.019 0.000 1.256 850 F CA -0.987 57.022 58.000 0.016 0.000 1.275 850 F CB -0.977 38.037 39.000 0.022 0.000 1.228 850 F HN 0.126 nan 8.300 nan 0.000 0.567 851 T N 0.811 115.410 114.554 0.076 0.000 2.906 851 T HA 0.373 4.724 4.350 0.002 0.000 0.302 851 T C -0.606 174.027 174.700 -0.111 0.000 1.002 851 T CA -0.534 61.525 62.100 -0.069 0.000 0.988 851 T CB 0.779 69.632 68.868 -0.025 0.000 0.972 851 T HN 0.743 nan 8.240 nan 0.000 0.447 852 T N 3.218 117.641 114.554 -0.219 0.000 2.889 852 T HA 0.554 4.905 4.350 0.002 0.000 0.291 852 T C 0.208 174.821 174.700 -0.145 0.000 0.995 852 T CA -0.401 61.591 62.100 -0.180 0.000 1.092 852 T CB 1.001 69.723 68.868 -0.242 0.000 0.954 852 T HN 0.438 nan 8.240 nan 0.000 0.506 853 T N 3.851 118.341 114.554 -0.107 0.000 2.886 853 T HA 0.590 4.941 4.350 0.002 0.000 0.292 853 T C -0.664 173.980 174.700 -0.093 0.000 1.012 853 T CA -0.912 61.121 62.100 -0.111 0.000 0.982 853 T CB 1.146 69.960 68.868 -0.091 0.000 1.018 853 T HN 0.304 nan 8.240 nan 0.000 0.451 854 R N 1.582 122.012 120.500 -0.116 0.000 2.673 854 R HA 0.727 5.069 4.340 0.002 0.000 0.281 854 R C -1.040 175.191 176.300 -0.115 0.000 0.991 854 R CA -0.710 55.337 56.100 -0.088 0.000 0.896 854 R CB 2.190 32.448 30.300 -0.069 0.000 1.201 854 R HN 0.611 nan 8.270 nan 0.000 0.457 855 T N 0.606 115.125 114.554 -0.059 0.000 2.900 855 T HA 0.708 5.059 4.350 0.002 0.000 0.295 855 T C -0.909 173.819 174.700 0.047 0.000 1.044 855 T CA -0.590 61.484 62.100 -0.044 0.000 0.995 855 T CB 2.161 71.004 68.868 -0.041 0.000 1.072 855 T HN 0.631 nan 8.240 nan 0.000 0.473 856 A N 2.921 125.816 122.820 0.124 0.000 2.337 856 A HA 0.718 5.040 4.320 0.002 0.000 0.329 856 A C 0.345 178.020 177.584 0.152 0.000 1.146 856 A CA -0.891 51.263 52.037 0.195 0.000 0.800 856 A CB 0.639 19.867 19.000 0.380 0.000 1.220 856 A HN 0.826 nan 8.150 nan 0.000 0.472 857 N N 0.000 118.775 118.700 0.124 0.000 1.763 857 N HA 0.000 4.741 4.740 0.002 0.000 0.220 857 N CA 0.000 53.111 53.050 0.101 0.000 0.885 857 N CB 0.000 38.530 38.487 0.071 0.000 1.341 857 N HN 0.000 nan 8.380 nan 0.000 0.667