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 3gdh_1_A DATA FIRST_RESID 634 DATA SEQUENCE LPPEIAAVPE LAKYWAQRYR LFSRFDDGIK LDREGWFSVT PEKIAEHIAG DATA SEQUENCE RVSQSFKCDV VVDAFCGVGG NTIQFALTGM RVIAIDIDPV KIALARNNAE DATA SEQUENCE VYGIADKIEF ICGDFLLLAS FLKADVVFLS PPWGGPDYAT AETFDIRTMM DATA SEQUENCE SPDGFEIFRL SKKITNNIVY FLPRNADIDQ VASLAGPGGQ VEIEQNFLNN DATA SEQUENCE KLKTITAYFG D 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 634 L HA 0.000 nan 4.340 nan 0.000 0.249 634 L C 0.000 176.661 176.870 -0.349 0.000 1.165 634 L CA 0.000 54.487 54.840 -0.589 0.000 0.813 634 L CB 0.000 41.745 42.059 -0.522 0.000 0.961 635 P HA 0.197 nan 4.420 nan 0.000 0.267 635 P C -1.949 175.287 177.300 -0.107 0.000 1.201 635 P CA -0.787 62.264 63.100 -0.082 0.000 0.775 635 P CB 0.157 31.922 31.700 0.107 0.000 0.854 636 P HA -0.215 nan 4.420 nan 0.000 0.215 636 P C 1.068 178.339 177.300 -0.048 0.000 1.157 636 P CA 1.599 64.673 63.100 -0.043 0.000 0.874 636 P CB -0.007 31.686 31.700 -0.011 0.000 0.790 637 E N -0.653 119.543 120.200 -0.005 0.000 2.085 637 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 637 E C 1.996 178.523 176.600 -0.122 0.000 0.994 637 E CA 1.061 57.454 56.400 -0.012 0.000 0.801 637 E CB -1.165 28.598 29.700 0.105 0.000 0.743 637 E HN 0.178 nan 8.360 nan 0.000 0.453 638 I N 1.174 121.622 120.570 -0.204 0.000 2.163 638 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 638 I C 2.311 178.263 176.117 -0.274 0.000 1.081 638 I CA 1.455 62.538 61.300 -0.360 0.000 1.353 638 I CB -1.488 36.172 38.000 -0.566 0.000 1.054 638 I HN 0.142 nan 8.210 nan 0.000 0.407 639 A N 0.699 123.371 122.820 -0.248 0.000 2.019 639 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 639 A C 2.504 180.020 177.584 -0.115 0.000 1.164 639 A CA 1.652 53.577 52.037 -0.187 0.000 0.644 639 A CB -0.637 18.263 19.000 -0.166 0.000 0.805 639 A HN 0.425 nan 8.150 nan 0.000 0.449 640 A N -0.423 122.340 122.820 -0.095 0.000 1.969 640 A HA 0.259 4.579 4.320 -0.000 0.000 0.218 640 A C 1.040 178.603 177.584 -0.035 0.000 1.169 640 A CA 1.508 53.513 52.037 -0.053 0.000 0.635 640 A CB -0.777 18.201 19.000 -0.036 0.000 0.810 640 A HN 1.137 nan 8.150 nan 0.000 0.445 641 V N -5.303 114.585 119.914 -0.043 0.000 2.638 641 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 641 V C -2.404 173.690 176.094 0.001 0.000 1.052 641 V CA -1.922 60.377 62.300 -0.002 0.000 0.885 641 V CB 1.586 33.434 31.823 0.042 0.000 0.999 641 V HN 0.042 nan 8.190 nan 0.000 0.424 642 P HA -0.165 nan 4.420 nan 0.000 0.216 642 P C 1.428 178.770 177.300 0.069 0.000 1.153 642 P CA 1.802 64.918 63.100 0.028 0.000 0.858 642 P CB 0.190 31.908 31.700 0.030 0.000 0.789 643 E N -0.166 120.105 120.200 0.119 0.000 2.338 643 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 643 E C 1.777 178.581 176.600 0.339 0.000 1.007 643 E CA 0.822 57.349 56.400 0.212 0.000 0.849 643 E CB -1.066 28.777 29.700 0.237 0.000 0.774 643 E HN 0.342 nan 8.360 nan 0.000 0.506 644 L N 0.503 121.847 121.223 0.201 0.000 2.558 644 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 644 L C 2.425 179.351 176.870 0.093 0.000 1.128 644 L CA 0.367 55.288 54.840 0.135 0.000 0.868 644 L CB -0.228 41.705 42.059 -0.209 0.000 1.006 644 L HN 0.109 nan 8.230 nan 0.000 0.454 645 A N 1.577 124.440 122.820 0.070 0.000 1.940 645 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 645 A C 2.302 179.927 177.584 0.069 0.000 1.176 645 A CA 2.144 54.212 52.037 0.051 0.000 0.631 645 A CB -0.341 18.681 19.000 0.035 0.000 0.814 645 A HN 0.554 nan 8.150 nan 0.000 0.446 646 K N -1.812 118.608 120.400 0.032 0.000 2.217 646 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 646 K C 1.653 178.154 176.600 -0.165 0.000 1.051 646 K CA 1.528 57.757 56.287 -0.097 0.000 0.952 646 K CB -0.518 31.867 32.500 -0.190 0.000 0.736 646 K HN 0.490 nan 8.250 nan 0.000 0.453 647 Y N 0.112 120.418 120.300 0.010 0.000 2.220 647 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 647 Y C 2.416 178.236 175.900 -0.132 0.000 1.129 647 Y CA 0.971 59.082 58.100 0.018 0.000 1.161 647 Y CB -0.499 38.014 38.460 0.089 0.000 0.997 647 Y HN 0.218 nan 8.280 nan 0.000 0.522 648 W N 1.348 122.424 121.300 -0.373 0.000 2.335 648 W HA -0.291 4.369 4.660 -0.000 0.000 0.311 648 W C 2.284 178.647 176.519 -0.261 0.000 1.213 648 W CA 1.865 58.928 57.345 -0.469 0.000 1.274 648 W CB -0.398 28.807 29.460 -0.426 0.000 1.148 648 W HN 0.100 nan 8.180 nan 0.000 0.498 649 A N 0.748 123.480 122.820 -0.146 0.000 1.940 649 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 649 A C 1.796 179.245 177.584 -0.225 0.000 1.176 649 A CA 1.845 53.771 52.037 -0.185 0.000 0.631 649 A CB -0.888 18.084 19.000 -0.047 0.000 0.814 649 A HN 0.595 nan 8.150 nan 0.000 0.446 650 Q N -0.826 118.869 119.800 -0.175 0.000 2.212 650 Q HA 0.059 4.399 4.340 -0.000 0.000 0.213 650 Q C 1.534 177.438 176.000 -0.159 0.000 0.874 650 Q CA 0.027 55.761 55.803 -0.115 0.000 0.965 650 Q CB 0.195 28.901 28.738 -0.053 0.000 1.074 650 Q HN 0.825 nan 8.270 nan 0.000 0.473 651 R N -0.366 119.882 120.500 -0.421 0.000 2.139 651 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 651 R C 0.659 176.680 176.300 -0.466 0.000 1.145 651 R CA 1.626 57.372 56.100 -0.589 0.000 0.976 651 R CB -0.576 28.834 30.300 -1.483 0.000 0.866 651 R HN 0.272 nan 8.270 nan 0.000 0.449 652 Y N 0.707 120.912 120.300 -0.159 0.000 2.457 652 Y HA 0.134 4.684 4.550 -0.000 0.000 0.292 652 Y C 2.375 178.284 175.900 0.016 0.000 1.125 652 Y CA 0.388 58.476 58.100 -0.020 0.000 1.254 652 Y CB 0.023 38.461 38.460 -0.037 0.000 1.012 652 Y HN -0.056 nan 8.280 nan 0.000 0.555 653 R N 0.026 120.582 120.500 0.094 0.000 2.153 653 R HA 0.035 4.374 4.340 -0.000 0.000 0.218 653 R C 2.006 178.302 176.300 -0.007 0.000 1.072 653 R CA 0.644 56.774 56.100 0.051 0.000 0.990 653 R CB -0.875 29.444 30.300 0.031 0.000 0.889 653 R HN 0.407 nan 8.270 nan 0.000 0.452 654 L N -0.998 120.207 121.223 -0.031 0.000 2.023 654 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 654 L C 0.230 176.851 176.870 -0.415 0.000 1.073 654 L CA 1.078 55.806 54.840 -0.187 0.000 0.745 654 L CB -0.062 41.960 42.059 -0.061 0.000 0.900 654 L HN -0.036 nan 8.230 nan 0.000 0.435 655 F N -1.036 118.998 119.950 0.139 0.000 2.579 655 F HA 0.128 4.655 4.527 -0.000 0.000 0.325 655 F C 1.145 177.142 175.800 0.327 0.000 1.162 655 F CA -0.627 57.525 58.000 0.252 0.000 0.946 655 F CB 1.681 40.875 39.000 0.324 0.000 1.211 655 F HN -0.148 nan 8.300 nan 0.000 0.447 656 S N 2.189 118.175 115.700 0.477 0.000 2.400 656 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 656 S C 1.365 176.168 174.600 0.338 0.000 1.025 656 S CA 0.887 59.303 58.200 0.361 0.000 0.993 656 S CB -0.219 63.127 63.200 0.244 0.000 0.808 656 S HN 0.683 nan 8.310 nan 0.000 0.478 657 R N -0.137 120.538 120.500 0.292 0.000 2.555 657 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 657 R C 0.986 177.374 176.300 0.146 0.000 1.089 657 R CA -0.170 55.953 56.100 0.038 0.000 1.126 657 R CB -0.531 29.471 30.300 -0.496 0.000 1.250 657 R HN 0.469 nan 8.270 nan 0.000 0.551 658 F N 2.047 122.123 119.950 0.210 0.000 2.115 658 F HA -0.273 4.253 4.527 -0.000 0.000 0.300 658 F C 1.433 177.283 175.800 0.084 0.000 1.092 658 F CA 1.791 59.867 58.000 0.127 0.000 1.245 658 F CB 0.230 39.253 39.000 0.038 0.000 0.995 658 F HN 0.039 nan 8.300 nan 0.000 0.481 659 D N -0.091 120.460 120.400 0.251 0.000 2.371 659 D HA -0.095 4.545 4.640 -0.000 0.000 0.221 659 D C 1.138 177.431 176.300 -0.012 0.000 0.986 659 D CA 0.711 54.799 54.000 0.146 0.000 0.899 659 D CB -0.421 40.541 40.800 0.270 0.000 0.902 659 D HN 0.384 nan 8.370 nan 0.000 0.530 660 D N -0.264 120.096 120.400 -0.066 0.000 2.324 660 D HA 0.148 4.788 4.640 -0.000 0.000 0.235 660 D C 1.323 177.532 176.300 -0.151 0.000 1.095 660 D CA 0.291 54.228 54.000 -0.104 0.000 0.871 660 D CB 0.269 40.988 40.800 -0.135 0.000 0.906 660 D HN 0.242 nan 8.370 nan 0.000 0.522 661 G N 0.529 109.199 108.800 -0.217 0.000 2.151 661 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.156 661 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.156 661 G C 0.109 174.813 174.900 -0.328 0.000 1.017 661 G CA -0.686 44.273 45.100 -0.234 0.000 0.686 661 G HN 0.161 nan 8.290 nan 0.000 0.503 662 I N 0.396 120.657 120.570 -0.515 0.000 2.634 662 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 662 I C 0.696 176.498 176.117 -0.525 0.000 1.124 662 I CA 0.564 61.516 61.300 -0.579 0.000 1.417 662 I CB 1.000 38.587 38.000 -0.688 0.000 1.396 662 I HN 0.139 nan 8.210 nan 0.000 0.571 663 K N 5.540 125.718 120.400 -0.370 0.000 2.426 663 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 663 K C -1.459 174.988 176.600 -0.254 0.000 0.941 663 K CA -0.558 55.590 56.287 -0.231 0.000 0.808 663 K CB 2.562 34.968 32.500 -0.157 0.000 1.265 663 K HN 0.224 nan 8.250 nan 0.000 0.432 664 L N 1.002 122.079 121.223 -0.244 0.000 2.415 664 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 664 L C -0.902 175.875 176.870 -0.156 0.000 1.010 664 L CA -0.815 53.807 54.840 -0.362 0.000 0.826 664 L CB 1.806 43.291 42.059 -0.958 0.000 1.405 664 L HN 0.739 nan 8.230 nan 0.000 0.410 665 D N -0.833 119.505 120.400 -0.103 0.000 2.494 665 D HA 0.353 4.993 4.640 -0.000 0.000 0.259 665 D C 0.895 177.239 176.300 0.073 0.000 1.109 665 D CA -0.777 53.238 54.000 0.025 0.000 1.040 665 D CB 0.803 41.606 40.800 0.005 0.000 1.175 665 D HN 0.459 nan 8.370 nan 0.000 0.584 666 R N -0.156 120.372 120.500 0.047 0.000 2.122 666 R HA -0.273 4.067 4.340 -0.000 0.000 0.236 666 R C 1.934 178.073 176.300 -0.268 0.000 1.129 666 R CA 2.325 58.354 56.100 -0.119 0.000 0.925 666 R CB -0.362 29.882 30.300 -0.094 0.000 0.850 666 R HN 0.745 nan 8.270 nan 0.000 0.431 667 E N -0.916 119.247 120.200 -0.061 0.000 2.118 667 E HA -0.163 4.186 4.350 -0.000 0.000 0.195 667 E C 1.824 178.413 176.600 -0.018 0.000 0.992 667 E CA 1.435 57.859 56.400 0.041 0.000 0.804 667 E CB -0.380 29.371 29.700 0.086 0.000 0.741 667 E HN 0.576 nan 8.360 nan 0.000 0.458 668 G N 0.420 109.183 108.800 -0.063 0.000 2.446 668 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 668 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 668 G C 1.061 175.886 174.900 -0.124 0.000 1.168 668 G CA 0.880 45.919 45.100 -0.102 0.000 0.771 668 G HN 0.411 nan 8.290 nan 0.000 0.551 669 W N 0.069 121.238 121.300 -0.219 0.000 2.335 669 W HA 0.023 4.683 4.660 -0.000 0.000 0.311 669 W C 2.400 178.676 176.519 -0.405 0.000 1.213 669 W CA 0.341 57.510 57.345 -0.293 0.000 1.274 669 W CB -0.491 28.681 29.460 -0.479 0.000 1.148 669 W HN 0.113 nan 8.180 nan 0.000 0.498 670 F N -0.316 119.494 119.950 -0.233 0.000 2.269 670 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 670 F C 2.310 178.062 175.800 -0.080 0.000 1.082 670 F CA 1.301 59.102 58.000 -0.331 0.000 1.360 670 F CB -1.179 37.709 39.000 -0.187 0.000 1.041 670 F HN -0.244 nan 8.300 nan 0.000 0.512 671 S N -1.488 114.260 115.700 0.080 0.000 2.520 671 S HA 0.128 4.598 4.470 -0.000 0.000 0.219 671 S C 0.542 175.112 174.600 -0.050 0.000 1.028 671 S CA -0.216 57.952 58.200 -0.054 0.000 0.921 671 S CB 0.344 63.484 63.200 -0.100 0.000 0.844 671 S HN -0.008 nan 8.310 nan 0.000 0.495 672 V N 3.979 123.885 119.914 -0.013 0.000 2.655 672 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 672 V C -0.053 175.990 176.094 -0.085 0.000 1.044 672 V CA 0.396 62.653 62.300 -0.071 0.000 1.095 672 V CB 0.853 32.617 31.823 -0.098 0.000 0.952 672 V HN 0.300 nan 8.190 nan 0.000 0.485 673 T N 10.083 124.527 114.554 -0.182 0.000 2.799 673 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 673 T C -2.386 172.179 174.700 -0.225 0.000 0.947 673 T CA -0.447 61.529 62.100 -0.207 0.000 1.141 673 T CB 0.776 69.355 68.868 -0.483 0.000 0.891 673 T HN 0.658 nan 8.240 nan 0.000 0.533 674 P HA 0.058 nan 4.420 nan 0.000 0.267 674 P C 0.875 178.072 177.300 -0.172 0.000 1.200 674 P CA -0.124 62.902 63.100 -0.124 0.000 0.772 674 P CB 0.636 32.334 31.700 -0.004 0.000 0.855 675 E N 3.066 123.145 120.200 -0.202 0.000 2.085 675 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 675 E C 1.691 178.243 176.600 -0.080 0.000 0.994 675 E CA 1.339 57.635 56.400 -0.173 0.000 0.801 675 E CB -0.067 29.576 29.700 -0.094 0.000 0.743 675 E HN 0.335 nan 8.360 nan 0.000 0.453 676 K N 0.396 120.783 120.400 -0.023 0.000 2.057 676 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 676 K C 2.132 178.756 176.600 0.039 0.000 1.049 676 K CA 1.520 57.818 56.287 0.017 0.000 0.931 676 K CB -0.130 32.389 32.500 0.032 0.000 0.714 676 K HN 0.199 nan 8.250 nan 0.000 0.440 677 I N 0.974 121.566 120.570 0.036 0.000 2.252 677 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 677 I C 2.507 178.647 176.117 0.039 0.000 1.102 677 I CA 1.139 62.495 61.300 0.093 0.000 1.385 677 I CB -0.350 37.733 38.000 0.137 0.000 1.064 677 I HN 0.250 nan 8.210 nan 0.000 0.414 678 A N 0.222 122.969 122.820 -0.121 0.000 1.902 678 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 678 A C 2.325 179.751 177.584 -0.264 0.000 1.181 678 A CA 1.884 53.744 52.037 -0.294 0.000 0.623 678 A CB -0.636 18.124 19.000 -0.400 0.000 0.818 678 A HN 0.492 nan 8.150 nan 0.000 0.443 679 E N -1.043 119.072 120.200 -0.142 0.000 2.077 679 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 679 E C 1.884 178.475 176.600 -0.016 0.000 0.989 679 E CA 1.528 57.877 56.400 -0.086 0.000 0.800 679 E CB -0.268 29.419 29.700 -0.021 0.000 0.746 679 E HN 0.832 nan 8.360 nan 0.000 0.452 680 H N 0.465 119.518 119.070 -0.029 0.000 2.319 680 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 680 H C 2.008 177.374 175.328 0.064 0.000 1.092 680 H CA 2.308 58.373 56.048 0.027 0.000 1.302 680 H CB -0.259 29.543 29.762 0.066 0.000 1.373 680 H HN 0.176 nan 8.280 nan 0.000 0.497 681 I N 0.344 120.917 120.570 0.005 0.000 2.208 681 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 681 I C 2.751 178.896 176.117 0.047 0.000 1.097 681 I CA 1.115 62.455 61.300 0.066 0.000 1.363 681 I CB -0.542 37.514 38.000 0.093 0.000 1.051 681 I HN 0.475 nan 8.210 nan 0.000 0.413 682 A N 0.873 123.623 122.820 -0.117 0.000 1.933 682 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 682 A C 2.433 180.050 177.584 0.055 0.000 1.175 682 A CA 1.836 53.865 52.037 -0.013 0.000 0.628 682 A CB -1.357 17.508 19.000 -0.225 0.000 0.814 682 A HN 0.470 nan 8.150 nan 0.000 0.444 683 G N -0.567 108.212 108.800 -0.034 0.000 2.421 683 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 683 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 683 G C 1.767 176.623 174.900 -0.074 0.000 1.171 683 G CA 0.794 45.867 45.100 -0.045 0.000 0.775 683 G HN 0.542 nan 8.290 nan 0.000 0.543 684 R N -0.203 120.208 120.500 -0.150 0.000 2.081 684 R HA -0.026 4.313 4.340 -0.000 0.000 0.235 684 R C 2.665 178.907 176.300 -0.098 0.000 1.131 684 R CA 1.148 57.126 56.100 -0.205 0.000 0.960 684 R CB -0.594 29.485 30.300 -0.370 0.000 0.856 684 R HN 0.309 nan 8.270 nan 0.000 0.436 685 V N 1.127 121.107 119.914 0.109 0.000 2.295 685 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 685 V C 2.360 178.533 176.094 0.132 0.000 1.049 685 V CA 2.181 64.618 62.300 0.229 0.000 1.024 685 V CB -0.509 31.543 31.823 0.382 0.000 0.648 685 V HN 0.461 nan 8.190 nan 0.000 0.447 686 S N -1.190 114.568 115.700 0.097 0.000 2.555 686 S HA -0.143 4.326 4.470 -0.000 0.000 0.230 686 S C 1.678 176.287 174.600 0.015 0.000 0.978 686 S CA 1.159 59.398 58.200 0.064 0.000 0.934 686 S CB -0.150 63.087 63.200 0.061 0.000 0.766 686 S HN 0.713 nan 8.310 nan 0.000 0.533 687 Q N 0.920 120.700 119.800 -0.033 0.000 2.274 687 Q HA 0.094 4.434 4.340 -0.000 0.000 0.198 687 Q C 2.078 178.014 176.000 -0.106 0.000 0.955 687 Q CA 1.173 56.934 55.803 -0.071 0.000 0.859 687 Q CB 0.092 28.767 28.738 -0.105 0.000 0.956 687 Q HN 0.759 nan 8.270 nan 0.000 0.516 688 S N -0.882 114.686 115.700 -0.219 0.000 2.540 688 S HA 0.233 4.703 4.470 -0.000 0.000 0.218 688 S C -0.009 174.377 174.600 -0.357 0.000 0.977 688 S CA -0.349 57.641 58.200 -0.350 0.000 0.918 688 S CB 0.298 63.160 63.200 -0.563 0.000 0.806 688 S HN 0.001 nan 8.310 nan 0.000 0.496 689 F N 1.664 121.632 119.950 0.029 0.000 2.603 689 F HA 0.539 5.066 4.527 -0.000 0.000 0.317 689 F C 0.032 175.842 175.800 0.018 0.000 1.066 689 F CA -2.251 55.770 58.000 0.035 0.000 0.941 689 F CB 1.540 40.573 39.000 0.055 0.000 1.291 689 F HN -0.129 nan 8.300 nan 0.000 0.472 690 K N 1.106 121.649 120.400 0.237 0.000 2.447 690 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 690 K C 0.034 176.691 176.600 0.095 0.000 1.031 690 K CA 0.157 56.512 56.287 0.113 0.000 1.019 690 K CB 0.086 32.625 32.500 0.065 0.000 0.918 690 K HN 0.863 nan 8.250 nan 0.000 0.476 691 C N 2.529 121.867 119.300 0.063 0.000 3.226 691 C HA 0.317 4.777 4.460 -0.000 0.000 0.258 691 C C 0.865 175.857 174.990 0.004 0.000 1.688 691 C CA -0.844 58.200 59.018 0.044 0.000 1.774 691 C CB -0.488 27.294 27.740 0.071 0.000 3.167 691 C HN 0.820 nan 8.230 nan 0.000 0.509 692 D N 2.047 122.445 120.400 -0.004 0.000 2.077 692 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 692 D C 0.490 176.768 176.300 -0.036 0.000 0.986 692 D CA 1.614 55.605 54.000 -0.013 0.000 0.829 692 D CB 0.265 41.059 40.800 -0.010 0.000 0.983 692 D HN 0.417 nan 8.370 nan 0.000 0.453 693 V N 1.768 121.651 119.914 -0.051 0.000 2.409 693 V HA 0.313 4.432 4.120 -0.000 0.000 0.291 693 V C -0.172 175.854 176.094 -0.113 0.000 1.020 693 V CA -0.729 61.527 62.300 -0.074 0.000 0.848 693 V CB 2.362 34.150 31.823 -0.059 0.000 0.990 693 V HN -0.103 nan 8.190 nan 0.000 0.430 694 V N 6.520 126.336 119.914 -0.163 0.000 2.495 694 V HA 0.623 4.742 4.120 -0.000 0.000 0.298 694 V C -0.458 175.514 176.094 -0.203 0.000 1.031 694 V CA -0.345 61.809 62.300 -0.245 0.000 0.871 694 V CB 2.262 33.792 31.823 -0.487 0.000 0.988 694 V HN 0.614 nan 8.190 nan 0.000 0.432 695 V N 5.910 125.729 119.914 -0.159 0.000 2.406 695 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 695 V C -0.038 175.998 176.094 -0.096 0.000 1.043 695 V CA -0.351 61.885 62.300 -0.107 0.000 0.915 695 V CB 1.435 33.230 31.823 -0.047 0.000 0.988 695 V HN 0.934 nan 8.190 nan 0.000 0.466 696 D N 4.378 124.752 120.400 -0.043 0.000 2.456 696 D HA 0.407 5.047 4.640 -0.000 0.000 0.219 696 D C 0.842 177.129 176.300 -0.021 0.000 1.126 696 D CA -0.055 54.006 54.000 0.102 0.000 0.890 696 D CB 1.674 42.578 40.800 0.175 0.000 1.025 696 D HN 0.568 nan 8.370 nan 0.000 0.511 697 A N 3.469 126.175 122.820 -0.190 0.000 2.014 697 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 697 A C 0.651 177.838 177.584 -0.661 0.000 1.163 697 A CA 0.600 52.255 52.037 -0.636 0.000 0.652 697 A CB -0.095 17.959 19.000 -1.577 0.000 0.808 697 A HN 0.507 nan 8.150 nan 0.000 0.449 698 F N -0.779 119.081 119.950 -0.150 0.000 2.710 698 F HA 0.195 4.722 4.527 -0.000 0.000 0.345 698 F C 1.308 177.121 175.800 0.022 0.000 1.362 698 F CA -0.672 57.299 58.000 -0.048 0.000 1.175 698 F CB 0.544 39.507 39.000 -0.061 0.000 1.561 698 F HN 0.306 nan 8.300 nan 0.000 0.593 699 C N -1.006 118.380 119.300 0.143 0.000 2.456 699 C HA 0.440 4.900 4.460 -0.000 0.000 0.279 699 C C 1.996 177.060 174.990 0.123 0.000 1.427 699 C CA 0.245 59.352 59.018 0.147 0.000 1.778 699 C CB -1.289 26.522 27.740 0.119 0.000 1.842 699 C HN 0.975 nan 8.230 nan 0.000 0.531 700 G N 1.425 110.291 108.800 0.111 0.000 2.672 700 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.324 700 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.324 700 G C 0.737 175.672 174.900 0.059 0.000 1.286 700 G CA 2.344 47.487 45.100 0.072 0.000 1.004 700 G HN 1.662 nan 8.290 nan 0.000 0.548 701 V N -1.280 118.658 119.914 0.040 0.000 3.577 701 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 701 V C 1.866 178.011 176.094 0.085 0.000 1.317 701 V CA 1.267 63.587 62.300 0.033 0.000 1.169 701 V CB -0.350 31.467 31.823 -0.010 0.000 1.011 701 V HN 2.879 nan 8.190 nan 0.000 0.426 702 G N -0.681 108.177 108.800 0.097 0.000 2.157 702 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.239 702 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.239 702 G C 0.989 175.921 174.900 0.053 0.000 0.982 702 G CA 0.190 45.346 45.100 0.094 0.000 0.650 702 G HN 1.151 nan 8.290 nan 0.000 0.527 703 G N 0.892 109.714 108.800 0.037 0.000 2.631 703 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 703 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 703 G C 1.431 176.155 174.900 -0.294 0.000 1.214 703 G CA 1.871 46.876 45.100 -0.159 0.000 0.785 703 G HN 0.645 nan 8.290 nan 0.000 0.596 704 N N -0.355 118.134 118.700 -0.352 0.000 2.171 704 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 704 N C 2.341 177.513 175.510 -0.562 0.000 1.021 704 N CA 1.493 54.146 53.050 -0.662 0.000 0.854 704 N CB -0.313 37.677 38.487 -0.829 0.000 0.994 704 N HN 0.253 nan 8.380 nan 0.000 0.426 705 T N 1.158 115.618 114.554 -0.157 0.000 2.635 705 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 705 T C 1.886 176.558 174.700 -0.048 0.000 1.040 705 T CA 1.008 63.120 62.100 0.021 0.000 1.156 705 T CB -0.390 68.503 68.868 0.041 0.000 0.863 705 T HN 0.172 nan 8.240 nan 0.000 0.430 706 I N 0.870 121.375 120.570 -0.108 0.000 2.163 706 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 706 I C 2.861 178.879 176.117 -0.164 0.000 1.085 706 I CA 1.193 62.413 61.300 -0.132 0.000 1.347 706 I CB -0.311 37.540 38.000 -0.248 0.000 1.044 706 I HN 0.196 nan 8.210 nan 0.000 0.408 707 Q N -0.041 119.583 119.800 -0.292 0.000 2.119 707 Q HA -0.142 4.197 4.340 -0.000 0.000 0.201 707 Q C 2.196 178.059 176.000 -0.228 0.000 0.972 707 Q CA 1.601 57.224 55.803 -0.300 0.000 0.847 707 Q CB -0.443 28.039 28.738 -0.426 0.000 0.903 707 Q HN 0.425 nan 8.270 nan 0.000 0.433 708 F N 0.894 120.757 119.950 -0.143 0.000 2.134 708 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 708 F C 2.418 178.175 175.800 -0.073 0.000 1.097 708 F CA 0.999 58.930 58.000 -0.115 0.000 1.264 708 F CB -1.106 37.808 39.000 -0.143 0.000 1.001 708 F HN 0.061 nan 8.300 nan 0.000 0.479 709 A N 0.060 122.946 122.820 0.110 0.000 1.933 709 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 709 A C 2.249 179.862 177.584 0.049 0.000 1.175 709 A CA 1.261 53.333 52.037 0.058 0.000 0.628 709 A CB -1.133 17.887 19.000 0.033 0.000 0.814 709 A HN 0.398 nan 8.150 nan 0.000 0.444 710 L N 0.076 121.321 121.223 0.037 0.000 2.265 710 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 710 L C 2.737 179.631 176.870 0.041 0.000 1.117 710 L CA 1.615 56.481 54.840 0.044 0.000 0.782 710 L CB -0.584 41.501 42.059 0.043 0.000 0.914 710 L HN 0.665 nan 8.230 nan 0.000 0.441 711 T N -4.025 110.556 114.554 0.045 0.000 3.113 711 T HA 0.171 4.521 4.350 -0.000 0.000 0.256 711 T C 1.428 176.155 174.700 0.045 0.000 1.131 711 T CA 0.594 62.722 62.100 0.047 0.000 1.074 711 T CB 0.462 69.368 68.868 0.064 0.000 0.944 711 T HN 0.466 nan 8.240 nan 0.000 0.516 712 G N 1.196 110.022 108.800 0.044 0.000 2.163 712 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 712 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 712 G C -0.009 174.907 174.900 0.027 0.000 0.991 712 G CA -0.082 45.037 45.100 0.032 0.000 0.653 712 G HN 0.575 nan 8.290 nan 0.000 0.518 713 M N 0.678 120.300 119.600 0.036 0.000 2.242 713 M HA 0.405 4.884 4.480 -0.000 0.000 0.344 713 M C 0.931 177.227 176.300 -0.007 0.000 1.140 713 M CA -0.019 55.288 55.300 0.012 0.000 1.160 713 M CB 0.627 33.233 32.600 0.009 0.000 1.491 713 M HN 0.092 nan 8.290 nan 0.000 0.459 714 R N 1.398 121.881 120.500 -0.029 0.000 2.298 714 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 714 R C -1.085 175.169 176.300 -0.077 0.000 1.068 714 R CA -0.363 55.709 56.100 -0.046 0.000 0.957 714 R CB 0.542 30.818 30.300 -0.041 0.000 1.003 714 R HN 0.453 nan 8.270 nan 0.000 0.454 715 V N 5.598 125.455 119.914 -0.095 0.000 2.513 715 V HA 0.365 4.485 4.120 -0.000 0.000 0.299 715 V C 0.223 176.218 176.094 -0.165 0.000 1.035 715 V CA -0.725 61.498 62.300 -0.128 0.000 0.889 715 V CB 1.885 33.648 31.823 -0.101 0.000 0.988 715 V HN 0.635 nan 8.190 nan 0.000 0.440 716 I N 4.162 124.646 120.570 -0.142 0.000 2.306 716 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 716 I C 0.496 176.534 176.117 -0.132 0.000 1.036 716 I CA -0.210 61.009 61.300 -0.136 0.000 1.221 716 I CB 1.274 39.228 38.000 -0.077 0.000 1.385 716 I HN 0.691 nan 8.210 nan 0.000 0.472 717 A N 8.455 131.154 122.820 -0.202 0.000 2.252 717 A HA 0.770 5.090 4.320 -0.000 0.000 0.309 717 A C -0.404 177.169 177.584 -0.019 0.000 1.285 717 A CA -0.340 51.622 52.037 -0.125 0.000 0.900 717 A CB 0.232 19.096 19.000 -0.228 0.000 1.157 717 A HN 0.694 nan 8.150 nan 0.000 0.536 718 I N 2.420 122.986 120.570 -0.007 0.000 2.436 718 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 718 I C -0.805 175.302 176.117 -0.017 0.000 1.010 718 I CA -0.434 60.862 61.300 -0.006 0.000 1.098 718 I CB 1.989 39.969 38.000 -0.034 0.000 1.266 718 I HN 0.595 nan 8.210 nan 0.000 0.434 719 D N 5.068 125.480 120.400 0.020 0.000 2.859 719 D HA 0.290 4.930 4.640 -0.000 0.000 0.223 719 D C 0.216 176.532 176.300 0.026 0.000 1.218 719 D CA -0.483 53.530 54.000 0.022 0.000 0.850 719 D CB 3.025 43.863 40.800 0.064 0.000 1.656 719 D HN 0.524 nan 8.370 nan 0.000 0.484 720 I N 1.225 121.814 120.570 0.031 0.000 2.830 720 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 720 I C 0.252 176.396 176.117 0.046 0.000 1.230 720 I CA 0.662 61.987 61.300 0.041 0.000 1.480 720 I CB 0.312 38.348 38.000 0.061 0.000 1.095 720 I HN 0.223 nan 8.210 nan 0.000 0.455 721 D N 0.445 120.875 120.400 0.050 0.000 2.317 721 D HA 0.160 4.800 4.640 -0.000 0.000 0.234 721 D C -1.772 174.545 176.300 0.028 0.000 1.112 721 D CA -2.520 51.504 54.000 0.041 0.000 0.840 721 D CB 1.675 42.503 40.800 0.046 0.000 1.078 721 D HN -0.035 nan 8.370 nan 0.000 0.486 722 P HA -0.119 nan 4.420 nan 0.000 0.218 722 P C 1.532 178.826 177.300 -0.010 0.000 1.149 722 P CA 0.441 63.544 63.100 0.005 0.000 0.817 722 P CB 0.383 32.085 31.700 0.002 0.000 0.785 723 V N 0.332 120.242 119.914 -0.006 0.000 2.407 723 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 723 V C 2.317 178.396 176.094 -0.026 0.000 1.055 723 V CA 1.696 63.985 62.300 -0.018 0.000 1.049 723 V CB -0.987 30.832 31.823 -0.007 0.000 0.662 723 V HN 0.108 nan 8.190 nan 0.000 0.455 724 K N -0.136 120.261 120.400 -0.007 0.000 2.057 724 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 724 K C 2.092 178.685 176.600 -0.012 0.000 1.049 724 K CA 1.195 57.480 56.287 -0.003 0.000 0.931 724 K CB -0.579 31.939 32.500 0.029 0.000 0.714 724 K HN 0.322 nan 8.250 nan 0.000 0.440 725 I N 1.382 121.948 120.570 -0.007 0.000 2.163 725 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 725 I C 2.410 178.423 176.117 -0.172 0.000 1.085 725 I CA 1.266 62.547 61.300 -0.032 0.000 1.347 725 I CB -1.402 36.599 38.000 0.001 0.000 1.044 725 I HN 0.033 nan 8.210 nan 0.000 0.408 726 A N 0.854 123.591 122.820 -0.138 0.000 1.908 726 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 726 A C 2.423 179.901 177.584 -0.176 0.000 1.181 726 A CA 1.416 53.353 52.037 -0.166 0.000 0.627 726 A CB -0.852 18.084 19.000 -0.107 0.000 0.818 726 A HN 0.400 nan 8.150 nan 0.000 0.445 727 L N -0.868 120.277 121.223 -0.131 0.000 2.017 727 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 727 L C 3.133 179.915 176.870 -0.147 0.000 1.073 727 L CA 1.143 55.902 54.840 -0.134 0.000 0.745 727 L CB -0.603 41.391 42.059 -0.108 0.000 0.894 727 L HN 0.435 nan 8.230 nan 0.000 0.432 728 A N 0.346 123.102 122.820 -0.106 0.000 1.908 728 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 728 A C 2.322 179.831 177.584 -0.125 0.000 1.181 728 A CA 2.045 54.065 52.037 -0.029 0.000 0.627 728 A CB -0.522 18.564 19.000 0.144 0.000 0.818 728 A HN 0.367 nan 8.150 nan 0.000 0.445 729 R N 1.019 121.238 120.500 -0.468 0.000 2.081 729 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 729 R C 2.007 178.147 176.300 -0.267 0.000 1.131 729 R CA 2.089 57.785 56.100 -0.672 0.000 0.960 729 R CB -0.859 28.927 30.300 -0.857 0.000 0.856 729 R HN 0.655 nan 8.270 nan 0.000 0.436 730 N N 0.171 118.739 118.700 -0.219 0.000 2.120 730 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 730 N C 0.761 176.191 175.510 -0.134 0.000 1.024 730 N CA 1.731 54.686 53.050 -0.159 0.000 0.852 730 N CB -0.248 38.142 38.487 -0.161 0.000 1.003 730 N HN 0.315 nan 8.380 nan 0.000 0.424 731 N N 1.027 119.633 118.700 -0.157 0.000 2.270 731 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 731 N C 1.692 177.195 175.510 -0.013 0.000 1.016 731 N CA 1.080 54.026 53.050 -0.174 0.000 0.870 731 N CB -0.591 37.686 38.487 -0.349 0.000 0.979 731 N HN 0.352 nan 8.380 nan 0.000 0.431 732 A N 1.089 123.928 122.820 0.031 0.000 1.933 732 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 732 A C 2.153 179.808 177.584 0.119 0.000 1.175 732 A CA 1.292 53.402 52.037 0.122 0.000 0.628 732 A CB -0.434 18.718 19.000 0.253 0.000 0.814 732 A HN 0.334 nan 8.150 nan 0.000 0.444 733 E N -0.149 120.083 120.200 0.054 0.000 2.047 733 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 733 E C 1.913 178.524 176.600 0.020 0.000 0.987 733 E CA 1.278 57.696 56.400 0.030 0.000 0.799 733 E CB -0.111 29.580 29.700 -0.015 0.000 0.752 733 E HN 0.320 nan 8.360 nan 0.000 0.449 734 V N 0.476 120.390 119.914 -0.001 0.000 2.370 734 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 734 V C 1.676 177.731 176.094 -0.065 0.000 1.068 734 V CA 1.789 64.059 62.300 -0.050 0.000 1.061 734 V CB -0.578 31.191 31.823 -0.089 0.000 0.656 734 V HN 0.370 nan 8.190 nan 0.000 0.455 735 Y N 0.088 120.363 120.300 -0.041 0.000 2.466 735 Y HA 0.392 4.942 4.550 -0.000 0.000 0.272 735 Y C 1.863 177.767 175.900 0.005 0.000 1.169 735 Y CA 0.395 58.492 58.100 -0.005 0.000 1.285 735 Y CB -0.013 38.456 38.460 0.016 0.000 1.078 735 Y HN 0.340 nan 8.280 nan 0.000 0.523 736 G N 1.298 110.158 108.800 0.100 0.000 2.160 736 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.251 736 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.251 736 G C 0.306 175.253 174.900 0.078 0.000 1.008 736 G CA 0.746 45.884 45.100 0.063 0.000 0.724 736 G HN 0.440 nan 8.290 nan 0.000 0.514 737 I N -3.798 116.834 120.570 0.104 0.000 3.813 737 I HA 0.748 4.918 4.170 -0.000 0.000 0.323 737 I C 1.785 177.959 176.117 0.094 0.000 1.536 737 I CA -0.224 61.128 61.300 0.087 0.000 1.083 737 I CB -0.230 37.819 38.000 0.082 0.000 1.265 737 I HN 0.165 nan 8.210 nan 0.000 0.507 738 A N 0.838 123.728 122.820 0.117 0.000 1.948 738 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 738 A C 1.722 179.393 177.584 0.145 0.000 1.177 738 A CA 2.196 54.341 52.037 0.179 0.000 0.636 738 A CB -0.686 18.409 19.000 0.157 0.000 0.815 738 A HN 0.448 nan 8.150 nan 0.000 0.449 739 D N -0.488 119.964 120.400 0.088 0.000 2.378 739 D HA -0.026 4.614 4.640 -0.000 0.000 0.222 739 D C 1.373 177.692 176.300 0.031 0.000 0.980 739 D CA 0.630 54.666 54.000 0.060 0.000 0.907 739 D CB 0.066 40.892 40.800 0.043 0.000 0.899 739 D HN 0.273 nan 8.370 nan 0.000 0.527 740 K N -0.104 120.309 120.400 0.022 0.000 2.404 740 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 740 K C 0.392 176.956 176.600 -0.061 0.000 1.023 740 K CA 0.039 56.321 56.287 -0.008 0.000 1.094 740 K CB 1.105 33.609 32.500 0.006 0.000 0.841 740 K HN 0.228 nan 8.250 nan 0.000 0.523 741 I N 0.947 121.457 120.570 -0.100 0.000 2.608 741 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 741 I C -0.547 175.379 176.117 -0.319 0.000 1.049 741 I CA -0.755 60.364 61.300 -0.302 0.000 1.063 741 I CB 2.350 40.000 38.000 -0.583 0.000 1.248 741 I HN -0.145 nan 8.210 nan 0.000 0.424 742 E N 5.130 125.128 120.200 -0.337 0.000 2.145 742 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 742 E C -1.487 174.946 176.600 -0.280 0.000 0.906 742 E CA -0.528 55.758 56.400 -0.190 0.000 0.761 742 E CB 1.620 31.270 29.700 -0.083 0.000 1.116 742 E HN 0.264 nan 8.360 nan 0.000 0.408 743 F N 3.034 122.984 119.950 -0.000 0.000 2.408 743 F HA 0.425 4.951 4.527 -0.001 0.000 0.344 743 F C 0.334 176.133 175.800 -0.002 0.000 1.112 743 F CA -0.631 57.369 58.000 -0.001 0.000 1.096 743 F CB 0.815 39.812 39.000 -0.004 0.000 1.129 743 F HN 0.235 nan 8.300 nan 0.000 0.486 744 I N 3.333 123.996 120.570 0.154 0.000 2.439 744 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 744 I C -0.892 175.275 176.117 0.083 0.000 1.021 744 I CA -0.660 60.695 61.300 0.092 0.000 1.091 744 I CB 1.701 39.729 38.000 0.047 0.000 1.242 744 I HN 0.558 nan 8.210 nan 0.000 0.439 745 C N 6.420 125.760 119.300 0.066 0.000 2.442 745 C HA 0.825 5.285 4.460 -0.000 0.000 0.362 745 C C 0.672 175.681 174.990 0.031 0.000 1.242 745 C CA 0.392 59.438 59.018 0.045 0.000 1.741 745 C CB -1.549 26.211 27.740 0.034 0.000 2.378 745 C HN 1.014 nan 8.230 nan 0.000 0.549 746 G N 4.505 113.320 108.800 0.025 0.000 2.451 746 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 746 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 746 G C -2.049 172.856 174.900 0.009 0.000 1.427 746 G CA -0.351 44.759 45.100 0.017 0.000 0.792 746 G HN 0.564 nan 8.290 nan 0.000 0.498 747 D N -0.035 120.370 120.400 0.008 0.000 2.359 747 D HA 0.309 4.948 4.640 -0.000 0.000 0.230 747 D C 0.984 177.276 176.300 -0.013 0.000 1.118 747 D CA -0.871 53.134 54.000 0.008 0.000 0.844 747 D CB 0.960 41.773 40.800 0.021 0.000 1.059 747 D HN 0.134 nan 8.370 nan 0.000 0.493 748 F N 4.338 124.157 119.950 -0.217 0.000 2.202 748 F HA -0.145 4.382 4.527 0.000 0.000 0.301 748 F C 1.568 177.292 175.800 -0.126 0.000 1.082 748 F CA 1.261 59.107 58.000 -0.258 0.000 1.313 748 F CB -0.028 38.630 39.000 -0.568 0.000 1.024 748 F HN 0.451 nan 8.300 nan 0.000 0.495 749 L N -0.330 120.813 121.223 -0.134 0.000 2.191 749 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 749 L C 2.054 178.798 176.870 -0.209 0.000 1.103 749 L CA 1.051 55.794 54.840 -0.162 0.000 0.769 749 L CB -0.593 41.481 42.059 0.025 0.000 0.908 749 L HN 0.242 nan 8.230 nan 0.000 0.438 750 L N -1.357 119.781 121.223 -0.142 0.000 2.590 750 L HA 0.045 4.385 4.340 -0.000 0.000 0.227 750 L C 1.953 178.790 176.870 -0.056 0.000 1.099 750 L CA 0.002 54.799 54.840 -0.072 0.000 0.872 750 L CB 0.169 42.222 42.059 -0.009 0.000 1.088 750 L HN 0.216 nan 8.230 nan 0.000 0.479 751 L N -0.666 120.466 121.223 -0.152 0.000 2.298 751 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 751 L C 2.805 179.546 176.870 -0.214 0.000 1.084 751 L CA 0.605 55.388 54.840 -0.094 0.000 0.816 751 L CB -0.484 41.538 42.059 -0.061 0.000 0.967 751 L HN 0.152 nan 8.230 nan 0.000 0.460 752 A N 0.272 122.760 122.820 -0.553 0.000 1.903 752 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 752 A C 2.421 179.750 177.584 -0.425 0.000 1.191 752 A CA 2.409 54.057 52.037 -0.649 0.000 0.638 752 A CB -0.786 17.567 19.000 -1.078 0.000 0.823 752 A HN 0.389 nan 8.150 nan 0.000 0.451 753 S N -1.315 114.072 115.700 -0.522 0.000 2.500 753 S HA -0.035 4.435 4.470 -0.000 0.000 0.239 753 S C 0.433 174.462 174.600 -0.952 0.000 0.989 753 S CA 1.056 58.799 58.200 -0.762 0.000 0.951 753 S CB -0.360 62.234 63.200 -1.010 0.000 0.759 753 S HN 0.554 nan 8.310 nan 0.000 0.523 754 F N 0.390 120.271 119.950 -0.115 0.000 2.791 754 F HA 0.480 5.006 4.527 -0.000 0.000 0.316 754 F C 0.048 175.804 175.800 -0.072 0.000 1.134 754 F CA -0.566 57.386 58.000 -0.081 0.000 1.222 754 F CB 0.052 39.010 39.000 -0.071 0.000 1.034 754 F HN -0.022 nan 8.300 nan 0.000 0.516 755 L N 0.956 122.172 121.223 -0.011 0.000 2.344 755 L HA 0.554 4.893 4.340 -0.000 0.000 0.272 755 L C -0.496 176.360 176.870 -0.024 0.000 1.035 755 L CA -0.681 54.156 54.840 -0.004 0.000 0.807 755 L CB 1.816 43.871 42.059 -0.006 0.000 1.237 755 L HN -0.024 nan 8.230 nan 0.000 0.442 756 K N 2.265 122.656 120.400 -0.015 0.000 2.471 756 K HA 0.858 5.178 4.320 -0.000 0.000 0.252 756 K C -1.259 175.321 176.600 -0.034 0.000 0.938 756 K CA -0.418 55.853 56.287 -0.027 0.000 0.796 756 K CB 2.368 34.858 32.500 -0.016 0.000 1.161 756 K HN 0.630 nan 8.250 nan 0.000 0.425 757 A N 1.525 124.315 122.820 -0.049 0.000 2.586 757 A HA 0.342 4.662 4.320 -0.000 0.000 0.290 757 A C -0.732 176.807 177.584 -0.076 0.000 1.086 757 A CA -0.721 51.279 52.037 -0.061 0.000 0.665 757 A CB 0.932 19.891 19.000 -0.069 0.000 1.279 757 A HN 0.655 nan 8.150 nan 0.000 0.423 758 D N -0.670 119.682 120.400 -0.081 0.000 2.183 758 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 758 D C 0.292 176.506 176.300 -0.144 0.000 0.962 758 D CA 1.639 55.587 54.000 -0.088 0.000 0.849 758 D CB 0.390 41.158 40.800 -0.053 0.000 0.978 758 D HN 0.254 nan 8.370 nan 0.000 0.488 759 V N 1.232 121.054 119.914 -0.154 0.000 2.709 759 V HA 0.319 4.438 4.120 -0.000 0.000 0.308 759 V C -0.231 175.758 176.094 -0.174 0.000 1.062 759 V CA -0.850 61.330 62.300 -0.201 0.000 0.901 759 V CB 2.955 34.677 31.823 -0.169 0.000 1.003 759 V HN -0.258 nan 8.190 nan 0.000 0.425 760 V N 4.494 124.308 119.914 -0.167 0.000 2.384 760 V HA 0.463 4.582 4.120 -0.000 0.000 0.287 760 V C -0.732 175.311 176.094 -0.086 0.000 1.020 760 V CA -0.479 61.737 62.300 -0.140 0.000 0.850 760 V CB 1.516 33.248 31.823 -0.153 0.000 0.987 760 V HN 0.716 nan 8.190 nan 0.000 0.436 761 F N 6.510 126.341 119.950 -0.199 0.000 2.415 761 F HA 0.684 5.211 4.527 -0.000 0.000 0.348 761 F C -0.588 175.163 175.800 -0.081 0.000 1.119 761 F CA -0.700 57.252 58.000 -0.081 0.000 1.069 761 F CB 1.038 40.051 39.000 0.021 0.000 1.124 761 F HN 0.310 nan 8.300 nan 0.000 0.472 762 L N 6.270 126.964 121.223 -0.883 0.000 2.318 762 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 762 L C -0.324 176.158 176.870 -0.647 0.000 1.008 762 L CA -0.586 53.852 54.840 -0.670 0.000 0.846 762 L CB 1.485 43.055 42.059 -0.815 0.000 1.220 762 L HN 0.764 nan 8.230 nan 0.000 0.423 763 S N 1.732 117.202 115.700 -0.383 0.000 2.062 763 S HA 0.490 4.960 4.470 -0.000 0.000 0.163 763 S C -2.518 172.000 174.600 -0.136 0.000 1.612 763 S CA -1.307 56.849 58.200 -0.073 0.000 1.251 763 S CB 0.280 63.537 63.200 0.094 0.000 1.174 763 S HN 0.238 nan 8.310 nan 0.000 0.428 764 P HA 0.386 nan 4.420 nan 0.000 0.275 764 P C -2.789 174.345 177.300 -0.277 0.000 1.266 764 P CA -1.420 61.248 63.100 -0.720 0.000 0.793 764 P CB -0.615 30.602 31.700 -0.804 0.000 1.074 765 P HA 0.036 nan 4.420 nan 0.000 0.271 765 P C -0.087 177.291 177.300 0.130 0.000 1.216 765 P CA 0.102 63.161 63.100 -0.069 0.000 0.771 765 P CB 0.152 31.884 31.700 0.054 0.000 0.864 766 W N 1.851 123.114 121.300 -0.063 0.000 3.107 766 W HA 0.351 5.011 4.660 -0.001 0.000 0.293 766 W C 1.017 177.621 176.519 0.142 0.000 1.239 766 W CA 0.448 57.755 57.345 -0.063 0.000 1.653 766 W CB -0.907 28.241 29.460 -0.519 0.000 1.068 766 W HN 0.671 nan 8.180 nan 0.000 0.615 767 G N 0.199 109.175 108.800 0.293 0.000 2.155 767 G HA2 0.258 4.218 3.960 -0.000 0.000 0.135 767 G HA3 0.258 4.218 3.960 -0.000 0.000 0.135 767 G C 0.645 175.671 174.900 0.210 0.000 1.023 767 G CA -0.195 45.060 45.100 0.258 0.000 0.688 767 G HN 0.740 nan 8.290 nan 0.000 0.499 768 G N -0.624 108.269 108.800 0.156 0.000 2.796 768 G HA2 0.092 4.052 3.960 -0.000 0.000 0.226 768 G HA3 0.092 4.052 3.960 -0.000 0.000 0.226 768 G C -0.818 174.168 174.900 0.143 0.000 1.381 768 G CA 0.195 45.341 45.100 0.077 0.000 0.867 768 G HN 0.615 nan 8.290 nan 0.000 0.552 769 P HA 0.014 nan 4.420 nan 0.000 0.221 769 P C 1.140 178.461 177.300 0.035 0.000 1.145 769 P CA 1.572 64.678 63.100 0.011 0.000 0.795 769 P CB 0.004 31.516 31.700 -0.314 0.000 0.775 770 D N -1.684 118.736 120.400 0.033 0.000 2.310 770 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 770 D C 1.649 177.963 176.300 0.024 0.000 0.965 770 D CA 0.688 54.692 54.000 0.006 0.000 0.879 770 D CB -0.832 39.989 40.800 0.035 0.000 0.921 770 D HN 0.387 nan 8.370 nan 0.000 0.510 771 Y N 0.248 120.613 120.300 0.108 0.000 2.298 771 Y HA -0.143 4.406 4.550 -0.000 0.000 0.287 771 Y C 1.985 177.957 175.900 0.121 0.000 1.164 771 Y CA 1.164 59.373 58.100 0.182 0.000 1.229 771 Y CB -0.641 37.900 38.460 0.135 0.000 0.977 771 Y HN -0.063 nan 8.280 nan 0.000 0.538 772 A N 0.615 122.798 122.820 -1.061 0.000 2.119 772 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 772 A C 2.229 179.620 177.584 -0.323 0.000 1.152 772 A CA 1.285 52.789 52.037 -0.888 0.000 0.708 772 A CB -1.273 17.186 19.000 -0.902 0.000 0.805 772 A HN 0.651 nan 8.150 nan 0.000 0.460 773 T N -2.067 112.367 114.554 -0.200 0.000 3.035 773 T HA 0.324 4.674 4.350 -0.000 0.000 0.268 773 T C 0.894 175.564 174.700 -0.050 0.000 1.109 773 T CA 0.646 62.688 62.100 -0.097 0.000 1.119 773 T CB -0.551 68.281 68.868 -0.059 0.000 0.900 773 T HN 0.596 nan 8.240 nan 0.000 0.503 774 A N 1.378 124.187 122.820 -0.018 0.000 2.450 774 A HA 0.344 4.664 4.320 -0.000 0.000 0.255 774 A C 1.351 178.934 177.584 -0.001 0.000 1.096 774 A CA -0.135 51.911 52.037 0.014 0.000 0.778 774 A CB 0.169 19.216 19.000 0.079 0.000 1.031 774 A HN 0.571 nan 8.150 nan 0.000 0.494 775 E N 1.819 122.013 120.200 -0.011 0.000 2.085 775 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 775 E C -0.149 176.449 176.600 -0.004 0.000 0.994 775 E CA 1.586 57.977 56.400 -0.015 0.000 0.801 775 E CB 0.118 29.808 29.700 -0.017 0.000 0.743 775 E HN 0.624 nan 8.360 nan 0.000 0.453 776 T N 0.093 114.651 114.554 0.006 0.000 2.879 776 T HA 0.266 4.616 4.350 -0.000 0.000 0.290 776 T C -1.326 173.401 174.700 0.045 0.000 0.993 776 T CA -0.617 61.494 62.100 0.018 0.000 0.975 776 T CB 0.954 69.817 68.868 -0.008 0.000 0.981 776 T HN 0.106 nan 8.240 nan 0.000 0.439 777 F N 3.961 123.865 119.950 -0.077 0.000 2.444 777 F HA 0.312 4.839 4.527 -0.000 0.000 0.360 777 F C 0.426 176.170 175.800 -0.093 0.000 1.106 777 F CA -0.647 57.305 58.000 -0.081 0.000 1.170 777 F CB 0.456 39.385 39.000 -0.118 0.000 1.113 777 F HN 0.390 nan 8.300 nan 0.000 0.521 778 D N 7.282 127.363 120.400 -0.531 0.000 2.347 778 D HA 0.079 4.719 4.640 -0.000 0.000 0.235 778 D C 1.224 177.241 176.300 -0.472 0.000 1.149 778 D CA -0.266 53.524 54.000 -0.350 0.000 0.850 778 D CB 0.765 41.421 40.800 -0.240 0.000 1.061 778 D HN 0.710 nan 8.370 nan 0.000 0.487 779 I N 1.592 122.049 120.570 -0.188 0.000 3.001 779 I HA 0.003 4.173 4.170 -0.000 0.000 0.268 779 I C 1.833 177.961 176.117 0.019 0.000 1.267 779 I CA 0.253 61.496 61.300 -0.095 0.000 1.472 779 I CB 0.088 38.003 38.000 -0.142 0.000 1.089 779 I HN 0.129 nan 8.210 nan 0.000 0.468 780 R N 2.068 122.620 120.500 0.086 0.000 2.064 780 R HA -0.044 4.296 4.340 -0.000 0.000 0.221 780 R C 2.282 178.588 176.300 0.010 0.000 1.136 780 R CA 2.066 58.253 56.100 0.145 0.000 0.980 780 R CB -0.557 29.806 30.300 0.105 0.000 0.876 780 R HN 0.513 nan 8.270 nan 0.000 0.437 781 T N -2.371 112.136 114.554 -0.078 0.000 3.051 781 T HA 0.160 4.510 4.350 -0.000 0.000 0.255 781 T C 1.568 176.190 174.700 -0.129 0.000 1.085 781 T CA 0.376 62.422 62.100 -0.090 0.000 1.109 781 T CB 0.150 68.961 68.868 -0.096 0.000 0.921 781 T HN 0.167 nan 8.240 nan 0.000 0.488 782 M N 0.155 119.595 119.600 -0.267 0.000 2.333 782 M HA 0.492 4.971 4.480 -0.000 0.000 0.257 782 M C 0.201 176.427 176.300 -0.124 0.000 1.078 782 M CA -0.056 55.058 55.300 -0.310 0.000 1.005 782 M CB 0.583 32.751 32.600 -0.719 0.000 1.444 782 M HN 0.224 nan 8.290 nan 0.000 0.496 783 M N 0.471 120.052 119.600 -0.033 0.000 2.321 783 M HA 0.399 4.878 4.480 -0.000 0.000 0.315 783 M C -1.243 175.134 176.300 0.128 0.000 1.052 783 M CA -0.144 55.249 55.300 0.154 0.000 0.936 783 M CB 2.002 34.726 32.600 0.206 0.000 1.639 783 M HN -0.179 nan 8.290 nan 0.000 0.433 784 S N 4.984 120.775 115.700 0.151 0.000 2.707 784 S HA 0.588 5.058 4.470 -0.000 0.000 0.303 784 S C -2.525 172.170 174.600 0.159 0.000 1.132 784 S CA -0.924 57.359 58.200 0.138 0.000 1.046 784 S CB 1.495 64.766 63.200 0.118 0.000 1.004 784 S HN 0.527 nan 8.310 nan 0.000 0.483 785 P HA 0.150 nan 4.420 nan 0.000 0.270 785 P C -0.481 176.920 177.300 0.169 0.000 1.223 785 P CA -0.493 62.718 63.100 0.184 0.000 0.785 785 P CB 0.340 32.192 31.700 0.252 0.000 0.923 786 D N 0.502 120.998 120.400 0.160 0.000 2.531 786 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 786 D C 1.557 177.986 176.300 0.214 0.000 1.144 786 D CA 0.729 54.831 54.000 0.171 0.000 0.869 786 D CB 0.561 41.457 40.800 0.160 0.000 1.160 786 D HN 0.470 nan 8.370 nan 0.000 0.484 787 G N 3.030 111.949 108.800 0.198 0.000 2.432 787 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 787 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 787 G C 1.376 176.375 174.900 0.166 0.000 1.135 787 G CA 0.259 45.467 45.100 0.180 0.000 0.767 787 G HN 0.551 nan 8.290 nan 0.000 0.550 788 F N 0.631 120.658 119.950 0.129 0.000 2.206 788 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 788 F C 2.563 178.466 175.800 0.171 0.000 1.090 788 F CA 1.335 59.409 58.000 0.122 0.000 1.323 788 F CB -0.047 38.979 39.000 0.043 0.000 1.028 788 F HN 0.166 nan 8.300 nan 0.000 0.492 789 E N 1.016 121.408 120.200 0.319 0.000 2.072 789 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 789 E C 2.065 178.796 176.600 0.219 0.000 0.985 789 E CA 1.351 57.886 56.400 0.224 0.000 0.801 789 E CB -0.486 29.319 29.700 0.174 0.000 0.750 789 E HN 0.421 nan 8.360 nan 0.000 0.452 790 I N -0.006 120.723 120.570 0.264 0.000 2.208 790 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 790 I C 2.116 178.363 176.117 0.217 0.000 1.097 790 I CA 1.231 62.712 61.300 0.301 0.000 1.363 790 I CB -0.329 37.849 38.000 0.296 0.000 1.051 790 I HN 0.148 nan 8.210 nan 0.000 0.413 791 F N 1.476 121.451 119.950 0.041 0.000 2.163 791 F HA -0.162 4.364 4.527 -0.000 0.000 0.297 791 F C 2.759 178.536 175.800 -0.038 0.000 1.094 791 F CA 1.441 59.397 58.000 -0.074 0.000 1.290 791 F CB -0.221 38.718 39.000 -0.103 0.000 1.017 791 F HN -0.170 nan 8.300 nan 0.000 0.483 792 R N 0.492 121.116 120.500 0.206 0.000 2.083 792 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 792 R C 2.205 178.481 176.300 -0.039 0.000 1.137 792 R CA 2.128 58.287 56.100 0.098 0.000 0.951 792 R CB -0.638 29.739 30.300 0.128 0.000 0.851 792 R HN 0.400 nan 8.270 nan 0.000 0.434 793 L N 0.259 121.462 121.223 -0.034 0.000 2.046 793 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 793 L C 2.542 179.321 176.870 -0.151 0.000 1.077 793 L CA 1.435 56.199 54.840 -0.126 0.000 0.747 793 L CB -0.324 41.631 42.059 -0.172 0.000 0.896 793 L HN 0.208 nan 8.230 nan 0.000 0.432 794 S N -0.451 115.199 115.700 -0.084 0.000 2.400 794 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 794 S C 1.883 176.325 174.600 -0.263 0.000 1.025 794 S CA 1.029 59.166 58.200 -0.106 0.000 0.993 794 S CB -0.157 62.910 63.200 -0.222 0.000 0.808 794 S HN 0.300 nan 8.310 nan 0.000 0.478 795 K N 1.437 121.630 120.400 -0.345 0.000 2.283 795 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 795 K C 1.731 178.222 176.600 -0.181 0.000 1.048 795 K CA 0.730 56.839 56.287 -0.296 0.000 0.948 795 K CB -0.154 32.199 32.500 -0.244 0.000 0.742 795 K HN 0.402 nan 8.250 nan 0.000 0.458 796 K N 0.397 120.695 120.400 -0.170 0.000 2.211 796 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 796 K C 2.101 178.613 176.600 -0.146 0.000 1.050 796 K CA 0.841 57.034 56.287 -0.158 0.000 0.945 796 K CB -0.010 32.370 32.500 -0.201 0.000 0.732 796 K HN 0.106 nan 8.250 nan 0.000 0.451 797 I N -0.515 119.968 120.570 -0.145 0.000 2.339 797 I HA -0.078 4.091 4.170 -0.000 0.000 0.245 797 I C 1.198 177.247 176.117 -0.115 0.000 1.096 797 I CA 0.602 61.832 61.300 -0.115 0.000 1.408 797 I CB 0.324 38.273 38.000 -0.084 0.000 1.092 797 I HN 0.030 nan 8.210 nan 0.000 0.423 798 T N -1.421 113.046 114.554 -0.145 0.000 2.775 798 T HA 0.202 4.552 4.350 -0.000 0.000 0.320 798 T C -0.375 174.217 174.700 -0.179 0.000 1.597 798 T CA -0.661 61.350 62.100 -0.148 0.000 1.022 798 T CB 1.112 69.884 68.868 -0.160 0.000 1.485 798 T HN -0.075 nan 8.240 nan 0.000 0.494 799 N N 1.508 120.123 118.700 -0.143 0.000 2.392 799 N HA 0.081 4.821 4.740 -0.000 0.000 0.177 799 N C -0.192 175.235 175.510 -0.138 0.000 1.066 799 N CA 0.234 53.219 53.050 -0.109 0.000 0.895 799 N CB 0.054 38.527 38.487 -0.023 0.000 0.988 799 N HN 0.459 nan 8.380 nan 0.000 0.457 800 N N 1.502 120.033 118.700 -0.282 0.000 2.555 800 N HA 0.208 4.948 4.740 -0.000 0.000 0.244 800 N C -0.435 174.818 175.510 -0.428 0.000 1.114 800 N CA 0.207 52.895 53.050 -0.602 0.000 0.963 800 N CB 0.751 38.673 38.487 -0.940 0.000 1.276 800 N HN 0.178 nan 8.380 nan 0.000 0.510 801 I N 1.027 121.503 120.570 -0.157 0.000 2.509 801 I HA 0.359 4.528 4.170 -0.000 0.000 0.293 801 I C -0.327 175.945 176.117 0.260 0.000 1.020 801 I CA -1.086 60.188 61.300 -0.044 0.000 1.088 801 I CB 2.224 40.089 38.000 -0.226 0.000 1.267 801 I HN -0.093 nan 8.210 nan 0.000 0.430 802 V N 6.255 126.278 119.914 0.182 0.000 2.409 802 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 802 V C -1.023 175.128 176.094 0.096 0.000 1.020 802 V CA -0.632 61.809 62.300 0.234 0.000 0.848 802 V CB 1.568 33.617 31.823 0.377 0.000 0.990 802 V HN 0.517 nan 8.190 nan 0.000 0.430 803 Y N 4.391 124.752 120.300 0.102 0.000 2.328 803 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 803 Y C -0.702 175.223 175.900 0.042 0.000 0.966 803 Y CA -0.920 57.202 58.100 0.037 0.000 1.136 803 Y CB 1.660 40.234 38.460 0.190 0.000 1.170 803 Y HN 0.650 nan 8.280 nan 0.000 0.470 804 F N 7.225 127.255 119.950 0.133 0.000 2.385 804 F HA 0.630 5.156 4.527 -0.001 0.000 0.360 804 F C -1.614 174.329 175.800 0.239 0.000 1.122 804 F CA -0.633 57.460 58.000 0.154 0.000 1.090 804 F CB 0.264 39.357 39.000 0.155 0.000 1.150 804 F HN 0.323 nan 8.300 nan 0.000 0.472 805 L N 6.579 127.565 121.223 -0.395 0.000 2.359 805 L HA 0.563 4.903 4.340 -0.000 0.000 0.256 805 L C -2.447 173.659 176.870 -1.274 0.000 1.026 805 L CA -2.477 51.913 54.840 -0.750 0.000 0.828 805 L CB 2.704 44.393 42.059 -0.616 0.000 1.406 805 L HN 0.378 nan 8.230 nan 0.000 0.413 806 P HA 0.068 nan 4.420 nan 0.000 0.269 806 P C -0.276 176.607 177.300 -0.695 0.000 1.215 806 P CA -0.306 61.827 63.100 -1.611 0.000 0.780 806 P CB 0.386 31.099 31.700 -1.646 0.000 0.898 807 R N 1.962 122.237 120.500 -0.376 0.000 2.280 807 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 807 R C 0.553 176.753 176.300 -0.165 0.000 1.043 807 R CA 1.046 57.004 56.100 -0.238 0.000 1.006 807 R CB -0.757 29.442 30.300 -0.168 0.000 0.885 807 R HN 0.370 nan 8.270 nan 0.000 0.467 808 N N 1.018 119.636 118.700 -0.136 0.000 2.238 808 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 808 N C -0.304 175.182 175.510 -0.039 0.000 1.133 808 N CA -0.058 52.953 53.050 -0.065 0.000 0.854 808 N CB 0.608 39.085 38.487 -0.016 0.000 1.041 808 N HN 0.264 nan 8.380 nan 0.000 0.510 809 A N 0.435 123.175 122.820 -0.134 0.000 2.462 809 A HA 0.095 4.415 4.320 -0.000 0.000 0.243 809 A C 0.131 177.678 177.584 -0.062 0.000 1.076 809 A CA -0.274 51.710 52.037 -0.088 0.000 0.773 809 A CB 0.077 18.931 19.000 -0.244 0.000 1.010 809 A HN 0.315 nan 8.150 nan 0.000 0.493 810 D N 2.457 122.838 120.400 -0.031 0.000 2.349 810 D HA 0.031 4.671 4.640 -0.000 0.000 0.266 810 D C 1.061 177.330 176.300 -0.052 0.000 1.293 810 D CA -0.201 53.778 54.000 -0.034 0.000 0.926 810 D CB 0.170 40.957 40.800 -0.021 0.000 1.090 810 D HN 0.348 nan 8.370 nan 0.000 0.502 811 I N 3.134 123.674 120.570 -0.050 0.000 2.493 811 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 811 I C 1.776 177.874 176.117 -0.031 0.000 1.160 811 I CA 0.761 62.029 61.300 -0.052 0.000 1.445 811 I CB -0.598 37.376 38.000 -0.044 0.000 1.086 811 I HN 0.453 nan 8.210 nan 0.000 0.433 812 D N 0.790 121.181 120.400 -0.015 0.000 2.097 812 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 812 D C 2.240 178.552 176.300 0.020 0.000 0.989 812 D CA 1.470 55.472 54.000 0.003 0.000 0.827 812 D CB 0.099 40.903 40.800 0.006 0.000 0.966 812 D HN 0.259 nan 8.370 nan 0.000 0.456 813 Q N -0.390 119.424 119.800 0.023 0.000 2.030 813 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 813 Q C 2.413 178.388 176.000 -0.041 0.000 0.986 813 Q CA 1.577 57.422 55.803 0.070 0.000 0.843 813 Q CB -0.087 28.692 28.738 0.069 0.000 0.904 813 Q HN 0.256 nan 8.270 nan 0.000 0.420 814 V N 0.833 120.682 119.914 -0.109 0.000 2.287 814 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 814 V C 2.286 178.372 176.094 -0.014 0.000 1.053 814 V CA 1.935 64.150 62.300 -0.143 0.000 1.027 814 V CB -1.082 30.660 31.823 -0.136 0.000 0.646 814 V HN 0.428 nan 8.190 nan 0.000 0.447 815 A N 0.716 123.537 122.820 0.001 0.000 1.933 815 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 815 A C 2.499 180.129 177.584 0.076 0.000 1.175 815 A CA 2.148 54.209 52.037 0.040 0.000 0.628 815 A CB -0.750 18.258 19.000 0.013 0.000 0.814 815 A HN 0.715 nan 8.150 nan 0.000 0.444 816 S N -0.193 115.538 115.700 0.052 0.000 2.474 816 S HA -0.025 4.444 4.470 -0.000 0.000 0.235 816 S C 1.717 176.345 174.600 0.047 0.000 0.997 816 S CA 1.104 59.354 58.200 0.083 0.000 0.949 816 S CB -0.693 62.590 63.200 0.138 0.000 0.766 816 S HN 0.453 nan 8.310 nan 0.000 0.517 817 L N 1.101 122.244 121.223 -0.134 0.000 2.127 817 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 817 L C 3.071 179.691 176.870 -0.417 0.000 1.089 817 L CA 1.164 55.664 54.840 -0.567 0.000 0.757 817 L CB -0.752 40.536 42.059 -1.285 0.000 0.899 817 L HN 0.491 nan 8.230 nan 0.000 0.434 818 A N -0.203 122.629 122.820 0.020 0.000 2.125 818 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 818 A C 1.483 179.168 177.584 0.168 0.000 1.156 818 A CA 1.031 53.211 52.037 0.239 0.000 0.671 818 A CB -0.854 18.358 19.000 0.355 0.000 0.794 818 A HN 0.528 nan 8.150 nan 0.000 0.459 819 G N -1.292 107.573 108.800 0.108 0.000 2.698 819 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.233 819 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.233 819 G C -2.715 172.242 174.900 0.095 0.000 1.352 819 G CA -0.337 44.825 45.100 0.104 0.000 0.879 819 G HN 0.410 nan 8.290 nan 0.000 0.567 820 P HA 0.412 nan 4.420 nan 0.000 0.271 820 P C 0.971 178.314 177.300 0.072 0.000 1.226 820 P CA 1.628 64.768 63.100 0.065 0.000 0.765 820 P CB 0.697 32.429 31.700 0.053 0.000 0.835 821 G N 2.594 111.435 108.800 0.067 0.000 2.196 821 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.268 821 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.268 821 G C 0.705 175.658 174.900 0.090 0.000 0.975 821 G CA 0.032 45.173 45.100 0.068 0.000 0.648 821 G HN 0.904 nan 8.290 nan 0.000 0.538 822 G N -0.555 108.312 108.800 0.112 0.000 2.484 822 G HA2 0.425 4.384 3.960 -0.000 0.000 0.235 822 G HA3 0.425 4.384 3.960 -0.000 0.000 0.235 822 G C 0.134 175.129 174.900 0.159 0.000 1.282 822 G CA -0.068 45.127 45.100 0.158 0.000 0.857 822 G HN 0.345 nan 8.290 nan 0.000 0.571 823 Q N -0.409 119.504 119.800 0.189 0.000 2.256 823 Q HA 0.519 4.858 4.340 -0.000 0.000 0.254 823 Q C -0.501 175.596 176.000 0.161 0.000 0.916 823 Q CA -0.548 55.349 55.803 0.157 0.000 0.932 823 Q CB 2.076 30.909 28.738 0.158 0.000 1.207 823 Q HN 0.365 nan 8.270 nan 0.000 0.426 824 V N 1.953 121.892 119.914 0.041 0.000 2.817 824 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 824 V C -1.605 174.428 176.094 -0.102 0.000 1.151 824 V CA -0.515 61.694 62.300 -0.151 0.000 0.929 824 V CB 2.302 33.920 31.823 -0.341 0.000 1.030 824 V HN 0.885 nan 8.190 nan 0.000 0.427 825 E N 5.668 125.818 120.200 -0.083 0.000 2.222 825 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 825 E C -1.509 175.125 176.600 0.057 0.000 0.884 825 E CA -0.713 55.685 56.400 -0.003 0.000 0.764 825 E CB 2.062 31.770 29.700 0.014 0.000 1.169 825 E HN 0.728 nan 8.360 nan 0.000 0.413 826 I N 2.835 123.438 120.570 0.055 0.000 2.740 826 I HA 0.376 4.546 4.170 -0.000 0.000 0.303 826 I C -0.553 175.649 176.117 0.141 0.000 1.044 826 I CA -0.801 60.550 61.300 0.085 0.000 1.064 826 I CB 2.063 40.062 38.000 -0.003 0.000 1.249 826 I HN 0.589 nan 8.210 nan 0.000 0.433 827 E N 4.274 124.585 120.200 0.185 0.000 2.356 827 E HA 0.435 4.784 4.350 -0.000 0.000 0.275 827 E C -1.673 174.998 176.600 0.119 0.000 0.904 827 E CA -1.009 55.504 56.400 0.187 0.000 0.757 827 E CB 1.865 31.746 29.700 0.301 0.000 1.232 827 E HN 0.477 nan 8.360 nan 0.000 0.442 828 Q N 1.743 121.600 119.800 0.095 0.000 2.261 828 Q HA 0.294 4.634 4.340 -0.000 0.000 0.252 828 Q C -0.618 175.376 176.000 -0.011 0.000 0.915 828 Q CA -0.595 55.185 55.803 -0.038 0.000 0.915 828 Q CB 1.044 29.724 28.738 -0.098 0.000 1.204 828 Q HN 0.411 nan 8.270 nan 0.000 0.421 829 N N 2.738 121.366 118.700 -0.120 0.000 2.426 829 N HA 0.364 5.103 4.740 -0.000 0.000 0.275 829 N C -1.164 174.226 175.510 -0.201 0.000 1.019 829 N CA 0.001 53.040 53.050 -0.017 0.000 0.941 829 N CB 0.886 39.446 38.487 0.121 0.000 1.123 829 N HN 0.321 nan 8.380 nan 0.000 0.486 830 F N 0.940 120.895 119.950 0.008 0.000 2.522 830 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 830 F C 0.016 175.822 175.800 0.010 0.000 1.077 830 F CA -1.067 56.937 58.000 0.007 0.000 0.944 830 F CB 1.644 40.636 39.000 -0.012 0.000 1.175 830 F HN 0.185 nan 8.300 nan 0.000 0.468 831 L N 3.339 124.675 121.223 0.188 0.000 2.343 831 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 831 L C -0.400 176.538 176.870 0.114 0.000 0.996 831 L CA -0.496 54.416 54.840 0.121 0.000 0.831 831 L CB 0.861 42.968 42.059 0.080 0.000 1.232 831 L HN 0.738 nan 8.230 nan 0.000 0.413 832 N N 3.917 122.669 118.700 0.085 0.000 2.714 832 N HA -0.285 4.455 4.740 -0.000 0.000 0.253 832 N C 0.444 175.997 175.510 0.071 0.000 1.024 832 N CA 0.814 53.898 53.050 0.057 0.000 0.726 832 N CB -1.041 37.471 38.487 0.041 0.000 0.908 832 N HN 0.868 nan 8.380 nan 0.000 0.542 833 N N -1.026 117.726 118.700 0.086 0.000 2.815 833 N HA -0.261 4.479 4.740 -0.000 0.000 0.247 833 N C -0.552 175.100 175.510 0.236 0.000 1.030 833 N CA 1.921 55.009 53.050 0.063 0.000 0.881 833 N CB -0.258 38.219 38.487 -0.017 0.000 1.134 833 N HN 0.640 nan 8.380 nan 0.000 0.582 834 K N 0.710 121.269 120.400 0.265 0.000 2.213 834 K HA 0.318 4.638 4.320 -0.000 0.000 0.270 834 K C -0.477 176.240 176.600 0.194 0.000 1.002 834 K CA -0.842 55.575 56.287 0.218 0.000 0.868 834 K CB 0.593 33.153 32.500 0.100 0.000 1.093 834 K HN 0.169 nan 8.250 nan 0.000 0.454 835 L N 5.023 126.280 121.223 0.056 0.000 2.513 835 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 835 L C 0.611 177.348 176.870 -0.222 0.000 1.187 835 L CA 0.950 55.541 54.840 -0.414 0.000 0.895 835 L CB 0.511 42.368 42.059 -0.338 0.000 1.147 835 L HN 0.702 nan 8.230 nan 0.000 0.483 836 K N 2.406 122.653 120.400 -0.255 0.000 2.266 836 K HA 0.310 4.630 4.320 -0.000 0.000 0.209 836 K C 0.348 176.901 176.600 -0.078 0.000 1.065 836 K CA 1.175 57.417 56.287 -0.074 0.000 0.946 836 K CB 0.389 32.895 32.500 0.011 0.000 1.069 836 K HN 0.874 nan 8.250 nan 0.000 0.472 837 T N -1.431 113.024 114.554 -0.166 0.000 2.731 837 T HA 0.595 4.944 4.350 -0.000 0.000 0.300 837 T C -0.431 174.100 174.700 -0.281 0.000 1.283 837 T CA -1.004 60.938 62.100 -0.263 0.000 1.005 837 T CB 1.168 69.808 68.868 -0.380 0.000 1.420 837 T HN 0.124 nan 8.240 nan 0.000 0.503 838 I N -1.436 118.927 120.570 -0.344 0.000 2.797 838 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 838 I C -1.094 174.944 176.117 -0.132 0.000 1.033 838 I CA -0.909 60.271 61.300 -0.200 0.000 1.071 838 I CB 2.545 40.429 38.000 -0.193 0.000 1.255 838 I HN 0.673 nan 8.210 nan 0.000 0.445 839 T N 3.426 117.999 114.554 0.032 0.000 2.841 839 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 839 T C -0.485 174.202 174.700 -0.022 0.000 0.991 839 T CA -0.528 61.615 62.100 0.070 0.000 0.966 839 T CB 1.574 70.554 68.868 0.187 0.000 0.962 839 T HN 0.864 nan 8.240 nan 0.000 0.438 840 A N 3.006 125.787 122.820 -0.065 0.000 2.318 840 A HA 0.776 5.096 4.320 -0.000 0.000 0.324 840 A C -1.441 176.041 177.584 -0.170 0.000 1.170 840 A CA -0.665 51.309 52.037 -0.103 0.000 0.810 840 A CB 0.553 19.500 19.000 -0.088 0.000 1.198 840 A HN 0.845 nan 8.150 nan 0.000 0.484 841 Y N 1.420 121.687 120.300 -0.056 0.000 2.334 841 Y HA 0.568 5.118 4.550 -0.000 0.000 0.336 841 Y C -0.548 175.361 175.900 0.014 0.000 0.960 841 Y CA -0.172 58.024 58.100 0.159 0.000 1.164 841 Y CB 1.328 39.886 38.460 0.163 0.000 1.155 841 Y HN 0.602 nan 8.280 nan 0.000 0.478 842 F N 1.083 121.311 119.950 0.463 0.000 2.523 842 F HA 0.780 5.307 4.527 -0.000 0.000 0.329 842 F C 0.924 176.920 175.800 0.327 0.000 1.061 842 F CA -0.219 57.996 58.000 0.358 0.000 0.967 842 F CB 1.747 40.962 39.000 0.357 0.000 1.218 842 F HN 0.691 nan 8.300 nan 0.000 0.480 843 G N 1.921 110.991 108.800 0.451 0.000 2.527 843 G HA2 0.129 4.089 3.960 -0.000 0.000 0.227 843 G HA3 0.129 4.089 3.960 -0.000 0.000 0.227 843 G C -1.691 173.439 174.900 0.383 0.000 1.291 843 G CA -0.126 45.157 45.100 0.306 0.000 0.904 843 G HN 1.069 nan 8.290 nan 0.000 0.577 844 D N 0.000 120.647 120.400 0.411 0.000 6.856 844 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 844 D CA 0.000 54.219 54.000 0.366 0.000 0.868 844 D CB 0.000 40.914 40.800 0.191 0.000 0.688 844 D HN 0.000 nan 8.370 nan 0.000 0.683