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_B DATA FIRST_RESID 637 DATA SEQUENCE EIAAVPELAK YWAQRYRLFS RFDDGIKLDR EGWFSVTPEK IAEHIAGRVS DATA SEQUENCE QSXXCDVVVD AFCGVGGNTI QFALTGMRVI AIDIDPVKIA LARNNAEVYG DATA SEQUENCE IADKIEFICG DFLLLASFLK ADVVFLSPPW GGPDYATAET FDIRTMMSPD DATA SEQUENCE GFEIFRLSKK ITNNIVYFLP RNADIDQVAS LAGPGGQVEI EQNFLNNKLK DATA SEQUENCE TITAYFGDLI R 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 637 E HA 0.000 nan 4.350 nan 0.000 0.291 637 E C 0.000 176.484 176.600 -0.194 0.000 1.382 637 E CA 0.000 56.300 56.400 -0.167 0.000 0.976 637 E CB 0.000 29.553 29.700 -0.246 0.000 0.812 638 I N 1.439 121.820 120.570 -0.315 0.000 3.956 638 I HA 0.206 4.397 4.170 0.034 0.000 0.333 638 I C 1.757 177.726 176.117 -0.247 0.000 1.302 638 I CA 0.963 62.075 61.300 -0.312 0.000 1.122 638 I CB 0.220 37.895 38.000 -0.540 0.000 1.013 638 I HN 0.532 nan 8.210 nan 0.000 0.405 639 A N 1.111 123.803 122.820 -0.215 0.000 1.877 639 A HA -0.162 4.179 4.320 0.034 0.000 0.216 639 A C 2.507 180.036 177.584 -0.093 0.000 1.186 639 A CA 1.645 53.595 52.037 -0.145 0.000 0.620 639 A CB -0.560 18.365 19.000 -0.125 0.000 0.822 639 A HN 0.398 nan 8.150 nan 0.000 0.443 640 A N -0.681 122.090 122.820 -0.081 0.000 2.093 640 A HA 0.016 4.357 4.320 0.034 0.000 0.222 640 A C 0.985 178.548 177.584 -0.036 0.000 1.162 640 A CA 1.620 53.628 52.037 -0.049 0.000 0.655 640 A CB -0.738 18.238 19.000 -0.040 0.000 0.805 640 A HN 0.596 nan 8.150 nan 0.000 0.461 641 V N 0.206 120.088 119.914 -0.054 0.000 2.217 641 V HA 0.171 4.311 4.120 0.034 0.000 0.264 641 V C -1.912 174.172 176.094 -0.017 0.000 1.107 641 V CA -0.890 61.394 62.300 -0.027 0.000 0.913 641 V CB 0.811 32.605 31.823 -0.049 0.000 1.153 641 V HN 0.188 nan 8.190 nan 0.000 0.469 642 P HA -0.124 nan 4.420 nan 0.000 0.219 642 P C 1.195 178.532 177.300 0.061 0.000 1.146 642 P CA 1.019 64.127 63.100 0.013 0.000 0.808 642 P CB 0.351 32.060 31.700 0.015 0.000 0.779 643 E N -0.603 119.665 120.200 0.112 0.000 2.268 643 E HA -0.068 4.303 4.350 0.034 0.000 0.195 643 E C 1.667 178.477 176.600 0.350 0.000 0.995 643 E CA 0.687 57.209 56.400 0.204 0.000 0.836 643 E CB -0.937 28.902 29.700 0.232 0.000 0.763 643 E HN 0.273 nan 8.360 nan 0.000 0.491 644 L N 0.262 121.615 121.223 0.217 0.000 2.554 644 L HA 0.142 4.503 4.340 0.034 0.000 0.226 644 L C 2.170 179.112 176.870 0.121 0.000 1.137 644 L CA 0.209 55.136 54.840 0.145 0.000 0.863 644 L CB -0.313 41.587 42.059 -0.267 0.000 0.985 644 L HN 0.183 nan 8.230 nan 0.000 0.451 645 A N 2.106 124.980 122.820 0.090 0.000 1.859 645 A HA -0.301 4.040 4.320 0.034 0.000 0.217 645 A C 2.273 179.911 177.584 0.091 0.000 1.198 645 A CA 2.514 54.585 52.037 0.057 0.000 0.629 645 A CB -0.424 18.595 19.000 0.031 0.000 0.830 645 A HN 0.525 nan 8.150 nan 0.000 0.446 646 K N -1.315 119.115 120.400 0.050 0.000 2.147 646 K HA -0.137 4.203 4.320 0.034 0.000 0.205 646 K C 1.615 178.160 176.600 -0.091 0.000 1.049 646 K CA 1.920 58.168 56.287 -0.066 0.000 0.936 646 K CB -0.760 31.632 32.500 -0.180 0.000 0.722 646 K HN 0.537 nan 8.250 nan 0.000 0.446 647 Y N -0.232 120.108 120.300 0.066 0.000 2.220 647 Y HA -0.114 4.455 4.550 0.032 0.000 0.291 647 Y C 2.419 178.319 175.900 0.001 0.000 1.129 647 Y CA 1.046 59.207 58.100 0.102 0.000 1.161 647 Y CB -0.509 38.073 38.460 0.204 0.000 0.997 647 Y HN 0.213 nan 8.280 nan 0.000 0.522 648 W N 1.296 122.467 121.300 -0.214 0.000 2.338 648 W HA -0.265 4.408 4.660 0.021 0.000 0.304 648 W C 2.235 178.646 176.519 -0.180 0.000 1.212 648 W CA 1.955 59.103 57.345 -0.330 0.000 1.264 648 W CB -0.454 28.788 29.460 -0.363 0.000 1.142 648 W HN 0.090 nan 8.180 nan 0.000 0.512 649 A N 0.612 123.439 122.820 0.010 0.000 2.024 649 A HA -0.234 4.107 4.320 0.034 0.000 0.220 649 A C 1.795 179.307 177.584 -0.121 0.000 1.164 649 A CA 1.718 53.727 52.037 -0.047 0.000 0.643 649 A CB -0.746 18.275 19.000 0.034 0.000 0.806 649 A HN 0.574 nan 8.150 nan 0.000 0.451 650 Q N -1.019 118.719 119.800 -0.104 0.000 2.204 650 Q HA 0.071 4.431 4.340 0.034 0.000 0.209 650 Q C 1.602 177.527 176.000 -0.124 0.000 0.861 650 Q CA -0.013 55.748 55.803 -0.070 0.000 0.971 650 Q CB 0.298 29.025 28.738 -0.019 0.000 1.095 650 Q HN 0.823 nan 8.270 nan 0.000 0.486 651 R N -0.464 119.817 120.500 -0.364 0.000 2.139 651 R HA -0.198 4.163 4.340 0.034 0.000 0.243 651 R C 0.685 176.698 176.300 -0.479 0.000 1.145 651 R CA 1.612 57.378 56.100 -0.556 0.000 0.976 651 R CB -0.539 28.929 30.300 -1.386 0.000 0.866 651 R HN 0.256 nan 8.270 nan 0.000 0.449 652 Y N 0.932 121.123 120.300 -0.182 0.000 2.457 652 Y HA 0.130 4.696 4.550 0.027 0.000 0.292 652 Y C 2.354 178.257 175.900 0.004 0.000 1.125 652 Y CA 0.535 58.613 58.100 -0.037 0.000 1.254 652 Y CB -0.101 38.335 38.460 -0.039 0.000 1.012 652 Y HN -0.021 nan 8.280 nan 0.000 0.555 653 R N -0.325 120.227 120.500 0.086 0.000 2.189 653 R HA -0.028 4.333 4.340 0.034 0.000 0.218 653 R C 1.803 178.095 176.300 -0.014 0.000 1.074 653 R CA 0.810 56.938 56.100 0.047 0.000 0.991 653 R CB -0.183 30.138 30.300 0.034 0.000 0.883 653 R HN 0.356 nan 8.270 nan 0.000 0.457 654 L N -1.069 120.125 121.223 -0.047 0.000 2.049 654 L HA 0.059 4.420 4.340 0.034 0.000 0.203 654 L C 0.223 176.834 176.870 -0.432 0.000 1.074 654 L CA 0.944 55.658 54.840 -0.210 0.000 0.749 654 L CB 0.090 42.079 42.059 -0.117 0.000 0.907 654 L HN 0.013 nan 8.230 nan 0.000 0.439 655 F N -0.806 119.209 119.950 0.107 0.000 2.612 655 F HA 0.122 4.668 4.527 0.032 0.000 0.332 655 F C 1.189 177.166 175.800 0.295 0.000 1.167 655 F CA -0.638 57.494 58.000 0.220 0.000 0.970 655 F CB 1.663 40.828 39.000 0.276 0.000 1.234 655 F HN -0.132 nan 8.300 nan 0.000 0.453 656 S N 2.077 118.044 115.700 0.446 0.000 2.400 656 S HA -0.206 4.284 4.470 0.034 0.000 0.232 656 S C 1.459 176.256 174.600 0.329 0.000 1.025 656 S CA 1.038 59.443 58.200 0.342 0.000 0.993 656 S CB -0.241 63.099 63.200 0.235 0.000 0.808 656 S HN 0.698 nan 8.310 nan 0.000 0.478 657 R N -0.166 120.509 120.500 0.293 0.000 2.449 657 R HA 0.369 4.729 4.340 0.034 0.000 0.262 657 R C 1.111 177.491 176.300 0.133 0.000 1.006 657 R CA -0.141 55.991 56.100 0.053 0.000 1.104 657 R CB -0.518 29.534 30.300 -0.415 0.000 1.206 657 R HN 0.467 nan 8.270 nan 0.000 0.538 658 F N 1.716 121.778 119.950 0.186 0.000 2.115 658 F HA -0.313 4.230 4.527 0.027 0.000 0.300 658 F C 1.383 177.218 175.800 0.058 0.000 1.092 658 F CA 1.829 59.886 58.000 0.095 0.000 1.245 658 F CB 0.223 39.223 39.000 -0.001 0.000 0.995 658 F HN 0.070 nan 8.300 nan 0.000 0.481 659 D N -0.088 120.465 120.400 0.255 0.000 2.371 659 D HA -0.093 4.567 4.640 0.034 0.000 0.221 659 D C 1.082 177.369 176.300 -0.023 0.000 0.986 659 D CA 0.727 54.808 54.000 0.137 0.000 0.899 659 D CB -0.421 40.540 40.800 0.267 0.000 0.902 659 D HN 0.393 nan 8.370 nan 0.000 0.530 660 D N -0.382 119.973 120.400 -0.076 0.000 2.324 660 D HA 0.173 4.833 4.640 0.034 0.000 0.235 660 D C 1.338 177.539 176.300 -0.165 0.000 1.095 660 D CA 0.207 54.138 54.000 -0.116 0.000 0.871 660 D CB 0.302 41.014 40.800 -0.146 0.000 0.906 660 D HN 0.229 nan 8.370 nan 0.000 0.522 661 G N 0.540 109.202 108.800 -0.229 0.000 2.141 661 G HA2 -0.206 3.775 3.960 0.034 0.000 0.164 661 G HA3 -0.206 3.775 3.960 0.034 0.000 0.164 661 G C 0.183 174.891 174.900 -0.320 0.000 1.009 661 G CA -0.673 44.282 45.100 -0.241 0.000 0.677 661 G HN 0.174 nan 8.290 nan 0.000 0.508 662 I N 0.663 120.953 120.570 -0.466 0.000 2.752 662 I HA 0.225 4.415 4.170 0.034 0.000 0.287 662 I C 0.791 176.618 176.117 -0.483 0.000 1.188 662 I CA 0.762 61.748 61.300 -0.522 0.000 1.427 662 I CB 0.646 38.282 38.000 -0.606 0.000 1.365 662 I HN 0.145 nan 8.210 nan 0.000 0.585 663 K N 6.163 126.350 120.400 -0.354 0.000 2.371 663 K HA 0.763 5.104 4.320 0.034 0.000 0.251 663 K C -1.417 175.041 176.600 -0.237 0.000 0.934 663 K CA -0.758 55.389 56.287 -0.233 0.000 0.798 663 K CB 2.492 34.894 32.500 -0.163 0.000 1.204 663 K HN 0.221 nan 8.250 nan 0.000 0.427 664 L N 1.537 122.631 121.223 -0.215 0.000 2.434 664 L HA 0.351 4.711 4.340 0.034 0.000 0.260 664 L C -0.572 176.223 176.870 -0.125 0.000 0.983 664 L CA -0.804 53.843 54.840 -0.320 0.000 0.820 664 L CB 1.786 43.315 42.059 -0.884 0.000 1.361 664 L HN 0.711 nan 8.230 nan 0.000 0.410 665 D N -0.113 120.232 120.400 -0.091 0.000 2.478 665 D HA 0.292 4.952 4.640 0.034 0.000 0.263 665 D C 0.941 177.277 176.300 0.060 0.000 1.153 665 D CA -0.706 53.305 54.000 0.018 0.000 1.038 665 D CB 0.794 41.589 40.800 -0.007 0.000 1.120 665 D HN 0.460 nan 8.370 nan 0.000 0.564 666 R N -0.318 120.195 120.500 0.021 0.000 2.080 666 R HA -0.228 4.132 4.340 0.034 0.000 0.236 666 R C 1.984 178.018 176.300 -0.444 0.000 1.137 666 R CA 2.071 58.068 56.100 -0.172 0.000 0.943 666 R CB -0.259 29.941 30.300 -0.166 0.000 0.846 666 R HN 0.733 nan 8.270 nan 0.000 0.431 667 E N -0.896 119.185 120.200 -0.199 0.000 2.153 667 E HA -0.145 4.226 4.350 0.034 0.000 0.194 667 E C 1.797 178.334 176.600 -0.105 0.000 0.988 667 E CA 1.343 57.686 56.400 -0.094 0.000 0.811 667 E CB -0.307 29.407 29.700 0.023 0.000 0.746 667 E HN 0.545 nan 8.360 nan 0.000 0.466 668 G N 0.414 109.143 108.800 -0.119 0.000 2.440 668 G HA2 -0.276 3.704 3.960 0.034 0.000 0.218 668 G HA3 -0.276 3.704 3.960 0.034 0.000 0.218 668 G C 1.041 175.852 174.900 -0.147 0.000 1.154 668 G CA 0.780 45.803 45.100 -0.129 0.000 0.767 668 G HN 0.398 nan 8.290 nan 0.000 0.552 669 W N 0.099 121.248 121.300 -0.253 0.000 2.338 669 W HA -0.006 4.673 4.660 0.032 0.000 0.304 669 W C 2.326 178.641 176.519 -0.339 0.000 1.212 669 W CA 0.363 57.533 57.345 -0.292 0.000 1.264 669 W CB -0.398 28.768 29.460 -0.490 0.000 1.142 669 W HN 0.115 nan 8.180 nan 0.000 0.512 670 F N -0.785 119.053 119.950 -0.186 0.000 2.325 670 F HA -0.099 4.448 4.527 0.034 0.000 0.299 670 F C 2.302 178.072 175.800 -0.050 0.000 1.090 670 F CA 1.003 58.845 58.000 -0.263 0.000 1.392 670 F CB -1.179 37.728 39.000 -0.156 0.000 1.053 670 F HN -0.256 nan 8.300 nan 0.000 0.521 671 S N -1.289 114.461 115.700 0.084 0.000 2.505 671 S HA 0.116 4.606 4.470 0.034 0.000 0.216 671 S C 0.596 175.154 174.600 -0.071 0.000 1.018 671 S CA -0.198 57.965 58.200 -0.062 0.000 0.911 671 S CB 0.331 63.459 63.200 -0.120 0.000 0.818 671 S HN -0.010 nan 8.310 nan 0.000 0.497 672 V N 4.038 123.929 119.914 -0.038 0.000 2.673 672 V HA 0.122 4.262 4.120 0.034 0.000 0.303 672 V C -0.037 175.986 176.094 -0.119 0.000 1.046 672 V CA 0.480 62.719 62.300 -0.102 0.000 1.126 672 V CB 0.764 32.504 31.823 -0.139 0.000 0.934 672 V HN 0.311 nan 8.190 nan 0.000 0.487 673 T N 9.964 124.386 114.554 -0.220 0.000 2.834 673 T HA 0.244 4.615 4.350 0.034 0.000 0.298 673 T C -2.376 172.180 174.700 -0.241 0.000 0.966 673 T CA -0.424 61.531 62.100 -0.242 0.000 1.141 673 T CB 0.851 69.421 68.868 -0.496 0.000 0.905 673 T HN 0.662 nan 8.240 nan 0.000 0.535 674 P HA 0.071 nan 4.420 nan 0.000 0.266 674 P C 0.860 178.057 177.300 -0.171 0.000 1.195 674 P CA -0.123 62.901 63.100 -0.126 0.000 0.768 674 P CB 0.611 32.309 31.700 -0.003 0.000 0.838 675 E N 3.068 123.149 120.200 -0.199 0.000 2.085 675 E HA -0.274 4.096 4.350 0.034 0.000 0.194 675 E C 1.656 178.207 176.600 -0.082 0.000 0.994 675 E CA 1.371 57.669 56.400 -0.171 0.000 0.801 675 E CB -0.054 29.591 29.700 -0.091 0.000 0.743 675 E HN 0.303 nan 8.360 nan 0.000 0.453 676 K N 0.233 120.619 120.400 -0.024 0.000 2.057 676 K HA -0.147 4.193 4.320 0.034 0.000 0.207 676 K C 2.126 178.751 176.600 0.041 0.000 1.049 676 K CA 1.506 57.804 56.287 0.018 0.000 0.931 676 K CB -0.094 32.428 32.500 0.036 0.000 0.714 676 K HN 0.197 nan 8.250 nan 0.000 0.440 677 I N 0.654 121.248 120.570 0.039 0.000 2.202 677 I HA -0.243 3.947 4.170 0.034 0.000 0.242 677 I C 2.468 178.605 176.117 0.034 0.000 1.091 677 I CA 1.163 62.521 61.300 0.098 0.000 1.368 677 I CB -0.385 37.701 38.000 0.143 0.000 1.058 677 I HN 0.213 nan 8.210 nan 0.000 0.410 678 A N 0.263 123.004 122.820 -0.132 0.000 1.940 678 A HA -0.278 4.062 4.320 0.034 0.000 0.219 678 A C 2.317 179.727 177.584 -0.288 0.000 1.176 678 A CA 2.012 53.861 52.037 -0.315 0.000 0.631 678 A CB -0.677 18.071 19.000 -0.420 0.000 0.814 678 A HN 0.518 nan 8.150 nan 0.000 0.446 679 E N -1.097 119.009 120.200 -0.157 0.000 2.077 679 E HA -0.294 4.076 4.350 0.034 0.000 0.193 679 E C 1.886 178.467 176.600 -0.031 0.000 0.989 679 E CA 1.460 57.799 56.400 -0.101 0.000 0.800 679 E CB -0.267 29.413 29.700 -0.033 0.000 0.746 679 E HN 0.833 nan 8.360 nan 0.000 0.452 680 H N 0.411 119.460 119.070 -0.035 0.000 2.319 680 H HA -0.102 4.474 4.556 0.034 0.000 0.299 680 H C 1.962 177.323 175.328 0.055 0.000 1.092 680 H CA 2.261 58.324 56.048 0.024 0.000 1.302 680 H CB -0.215 29.587 29.762 0.067 0.000 1.373 680 H HN 0.184 nan 8.280 nan 0.000 0.497 681 I N 0.279 120.820 120.570 -0.048 0.000 2.226 681 I HA -0.238 3.952 4.170 0.034 0.000 0.245 681 I C 2.759 178.866 176.117 -0.016 0.000 1.100 681 I CA 1.043 62.343 61.300 0.001 0.000 1.374 681 I CB -0.510 37.516 38.000 0.044 0.000 1.057 681 I HN 0.464 nan 8.210 nan 0.000 0.413 682 A N 0.922 123.628 122.820 -0.190 0.000 1.933 682 A HA -0.123 4.217 4.320 0.034 0.000 0.218 682 A C 2.441 180.043 177.584 0.030 0.000 1.175 682 A CA 1.880 53.877 52.037 -0.066 0.000 0.628 682 A CB -1.433 17.396 19.000 -0.284 0.000 0.814 682 A HN 0.463 nan 8.150 nan 0.000 0.444 683 G N -0.504 108.264 108.800 -0.054 0.000 2.421 683 G HA2 -0.239 3.742 3.960 0.034 0.000 0.216 683 G HA3 -0.239 3.742 3.960 0.034 0.000 0.216 683 G C 1.776 176.641 174.900 -0.059 0.000 1.171 683 G CA 0.886 45.958 45.100 -0.047 0.000 0.775 683 G HN 0.547 nan 8.290 nan 0.000 0.543 684 R N -0.216 120.202 120.500 -0.136 0.000 2.070 684 R HA -0.048 4.312 4.340 0.034 0.000 0.233 684 R C 2.704 178.996 176.300 -0.014 0.000 1.137 684 R CA 1.337 57.355 56.100 -0.137 0.000 0.945 684 R CB -0.846 29.288 30.300 -0.277 0.000 0.845 684 R HN 0.297 nan 8.270 nan 0.000 0.430 685 V N 1.363 121.338 119.914 0.102 0.000 2.287 685 V HA -0.278 3.863 4.120 0.034 0.000 0.248 685 V C 2.563 178.698 176.094 0.069 0.000 1.053 685 V CA 2.296 64.680 62.300 0.140 0.000 1.027 685 V CB -0.601 31.359 31.823 0.227 0.000 0.646 685 V HN 0.506 nan 8.190 nan 0.000 0.447 686 S N 1.313 117.054 115.700 0.068 0.000 2.423 686 S HA -0.223 4.267 4.470 0.034 0.000 0.231 686 S C 1.579 176.190 174.600 0.019 0.000 1.014 686 S CA 1.044 59.268 58.200 0.041 0.000 0.965 686 S CB -0.599 62.631 63.200 0.050 0.000 0.785 686 S HN 0.853 nan 8.310 nan 0.000 0.495 687 Q N 1.317 121.123 119.800 0.009 0.000 2.639 687 Q HA 0.492 4.853 4.340 0.034 0.000 0.301 687 Q C -0.349 175.650 176.000 -0.001 0.000 1.029 687 Q CA -0.249 55.553 55.803 -0.001 0.000 0.936 687 Q CB -0.228 28.503 28.738 -0.012 0.000 1.354 687 Q HN 0.324 nan 8.270 nan 0.000 0.417 692 D N -0.107 120.271 120.400 -0.037 0.000 2.489 692 D HA 0.198 4.858 4.640 0.034 0.000 0.231 692 D C 0.258 176.524 176.300 -0.057 0.000 1.114 692 D CA 0.486 54.463 54.000 -0.039 0.000 0.842 692 D CB 0.862 41.647 40.800 -0.025 0.000 1.133 692 D HN 0.324 nan 8.370 nan 0.000 0.506 693 V N 1.794 121.668 119.914 -0.067 0.000 2.334 693 V HA 0.407 4.548 4.120 0.034 0.000 0.281 693 V C -0.525 175.497 176.094 -0.121 0.000 1.016 693 V CA -0.878 61.372 62.300 -0.083 0.000 0.832 693 V CB 1.852 33.639 31.823 -0.060 0.000 0.999 693 V HN -0.135 nan 8.190 nan 0.000 0.439 694 V N 6.772 126.579 119.914 -0.178 0.000 2.513 694 V HA 0.602 4.743 4.120 0.034 0.000 0.299 694 V C -0.343 175.630 176.094 -0.202 0.000 1.035 694 V CA -0.304 61.839 62.300 -0.261 0.000 0.889 694 V CB 2.196 33.689 31.823 -0.551 0.000 0.988 694 V HN 0.594 nan 8.190 nan 0.000 0.440 695 V N 6.139 125.962 119.914 -0.151 0.000 2.364 695 V HA 0.323 4.464 4.120 0.034 0.000 0.272 695 V C 0.037 176.077 176.094 -0.089 0.000 1.036 695 V CA -0.384 61.856 62.300 -0.101 0.000 0.880 695 V CB 1.300 33.097 31.823 -0.043 0.000 0.991 695 V HN 0.936 nan 8.190 nan 0.000 0.460 696 D N 4.573 124.947 120.400 -0.043 0.000 2.468 696 D HA 0.360 5.020 4.640 0.034 0.000 0.218 696 D C 0.936 177.205 176.300 -0.051 0.000 1.155 696 D CA 0.030 54.084 54.000 0.090 0.000 0.924 696 D CB 1.627 42.531 40.800 0.172 0.000 1.029 696 D HN 0.571 nan 8.370 nan 0.000 0.515 697 A N 3.536 126.217 122.820 -0.231 0.000 2.015 697 A HA -0.029 4.312 4.320 0.034 0.000 0.219 697 A C 0.630 177.794 177.584 -0.701 0.000 1.163 697 A CA 0.641 52.266 52.037 -0.687 0.000 0.646 697 A CB -0.098 17.937 19.000 -1.609 0.000 0.806 697 A HN 0.504 nan 8.150 nan 0.000 0.448 698 F N -0.850 118.989 119.950 -0.185 0.000 2.769 698 F HA 0.209 4.756 4.527 0.034 0.000 0.358 698 F C 1.250 177.045 175.800 -0.008 0.000 1.285 698 F CA -0.675 57.279 58.000 -0.078 0.000 1.199 698 F CB 0.723 39.667 39.000 -0.093 0.000 1.558 698 F HN 0.298 nan 8.300 nan 0.000 0.583 699 C N -0.776 118.596 119.300 0.120 0.000 2.481 699 C HA 0.521 5.001 4.460 0.034 0.000 0.275 699 C C 1.853 176.908 174.990 0.108 0.000 1.419 699 C CA 0.275 59.369 59.018 0.127 0.000 1.773 699 C CB -1.188 26.614 27.740 0.103 0.000 1.862 699 C HN 1.003 nan 8.230 nan 0.000 0.530 700 G N 1.328 110.185 108.800 0.095 0.000 2.596 700 G HA2 -0.325 3.656 3.960 0.034 0.000 0.295 700 G HA3 -0.325 3.656 3.960 0.034 0.000 0.295 700 G C 0.619 175.550 174.900 0.052 0.000 1.240 700 G CA 2.021 47.156 45.100 0.058 0.000 0.985 700 G HN 1.672 nan 8.290 nan 0.000 0.555 701 V N -1.246 118.689 119.914 0.035 0.000 3.620 701 V HA 0.553 4.693 4.120 0.034 0.000 0.286 701 V C 1.871 178.021 176.094 0.094 0.000 1.288 701 V CA 1.272 63.593 62.300 0.036 0.000 1.178 701 V CB -0.424 31.401 31.823 0.004 0.000 0.986 701 V HN 2.904 nan 8.190 nan 0.000 0.431 702 G N -0.675 108.185 108.800 0.101 0.000 2.141 702 G HA2 -0.202 3.779 3.960 0.034 0.000 0.242 702 G HA3 -0.202 3.779 3.960 0.034 0.000 0.242 702 G C 0.957 175.895 174.900 0.065 0.000 0.982 702 G CA 0.202 45.361 45.100 0.099 0.000 0.662 702 G HN 1.155 nan 8.290 nan 0.000 0.527 703 G N 0.763 109.587 108.800 0.040 0.000 2.553 703 G HA2 -0.310 3.670 3.960 0.034 0.000 0.218 703 G HA3 -0.310 3.670 3.960 0.034 0.000 0.218 703 G C 1.546 176.276 174.900 -0.283 0.000 1.195 703 G CA 1.617 46.626 45.100 -0.151 0.000 0.779 703 G HN 0.556 nan 8.290 nan 0.000 0.577 704 N N -0.071 118.432 118.700 -0.327 0.000 2.250 704 N HA -0.072 4.689 4.740 0.034 0.000 0.181 704 N C 2.407 177.613 175.510 -0.506 0.000 1.017 704 N CA 1.424 54.101 53.050 -0.622 0.000 0.866 704 N CB -0.508 37.512 38.487 -0.778 0.000 0.985 704 N HN 0.220 nan 8.380 nan 0.000 0.429 705 T N 2.377 116.848 114.554 -0.138 0.000 2.665 705 T HA -0.090 4.280 4.350 0.034 0.000 0.268 705 T C 2.118 176.787 174.700 -0.053 0.000 1.035 705 T CA 0.938 63.045 62.100 0.012 0.000 1.151 705 T CB -0.218 68.665 68.868 0.026 0.000 0.862 705 T HN 0.176 nan 8.240 nan 0.000 0.438 706 I N 0.738 121.237 120.570 -0.117 0.000 2.226 706 I HA -0.179 4.011 4.170 0.034 0.000 0.245 706 I C 2.821 178.824 176.117 -0.189 0.000 1.100 706 I CA 1.048 62.258 61.300 -0.149 0.000 1.374 706 I CB -0.283 37.556 38.000 -0.267 0.000 1.057 706 I HN 0.178 nan 8.210 nan 0.000 0.413 707 Q N -0.002 119.614 119.800 -0.307 0.000 2.123 707 Q HA -0.122 4.239 4.340 0.034 0.000 0.199 707 Q C 2.196 178.051 176.000 -0.242 0.000 0.966 707 Q CA 1.549 57.163 55.803 -0.316 0.000 0.845 707 Q CB -0.394 28.077 28.738 -0.445 0.000 0.907 707 Q HN 0.410 nan 8.270 nan 0.000 0.439 708 F N 0.925 120.777 119.950 -0.164 0.000 2.102 708 F HA -0.139 4.409 4.527 0.035 0.000 0.298 708 F C 2.416 178.160 175.800 -0.094 0.000 1.105 708 F CA 1.023 58.940 58.000 -0.138 0.000 1.239 708 F CB -1.092 37.809 39.000 -0.165 0.000 0.991 708 F HN 0.060 nan 8.300 nan 0.000 0.474 709 A N -0.002 122.874 122.820 0.093 0.000 1.933 709 A HA -0.113 4.228 4.320 0.034 0.000 0.218 709 A C 2.258 179.863 177.584 0.034 0.000 1.175 709 A CA 1.202 53.264 52.037 0.043 0.000 0.628 709 A CB -1.123 17.888 19.000 0.018 0.000 0.814 709 A HN 0.395 nan 8.150 nan 0.000 0.444 710 L N 0.107 121.342 121.223 0.021 0.000 2.265 710 L HA -0.136 4.225 4.340 0.034 0.000 0.215 710 L C 2.674 179.562 176.870 0.029 0.000 1.117 710 L CA 1.637 56.495 54.840 0.031 0.000 0.782 710 L CB -0.545 41.530 42.059 0.026 0.000 0.914 710 L HN 0.672 nan 8.230 nan 0.000 0.441 711 T N -4.211 110.362 114.554 0.032 0.000 3.129 711 T HA 0.203 4.573 4.350 0.034 0.000 0.251 711 T C 1.414 176.133 174.700 0.032 0.000 1.117 711 T CA 0.537 62.657 62.100 0.034 0.000 1.034 711 T CB 0.540 69.436 68.868 0.047 0.000 0.968 711 T HN 0.466 nan 8.240 nan 0.000 0.526 712 G N 1.220 110.038 108.800 0.031 0.000 2.176 712 G HA2 -0.213 3.767 3.960 0.034 0.000 0.232 712 G HA3 -0.213 3.767 3.960 0.034 0.000 0.232 712 G C 0.071 174.979 174.900 0.012 0.000 0.986 712 G CA -0.011 45.101 45.100 0.020 0.000 0.643 712 G HN 0.568 nan 8.290 nan 0.000 0.522 713 M N 0.926 120.537 119.600 0.018 0.000 2.240 713 M HA 0.334 4.835 4.480 0.034 0.000 0.333 713 M C 0.957 177.245 176.300 -0.021 0.000 1.110 713 M CA 0.160 55.456 55.300 -0.006 0.000 1.173 713 M CB 0.410 33.001 32.600 -0.016 0.000 1.458 713 M HN 0.121 nan 8.290 nan 0.000 0.458 714 R N 1.335 121.810 120.500 -0.043 0.000 2.265 714 R HA 0.490 4.850 4.340 0.034 0.000 0.314 714 R C -1.114 175.135 176.300 -0.086 0.000 1.053 714 R CA -0.515 55.552 56.100 -0.055 0.000 0.931 714 R CB 0.405 30.676 30.300 -0.048 0.000 1.024 714 R HN 0.424 nan 8.270 nan 0.000 0.457 715 V N 5.197 125.049 119.914 -0.102 0.000 2.513 715 V HA 0.399 4.539 4.120 0.034 0.000 0.299 715 V C 0.273 176.265 176.094 -0.170 0.000 1.035 715 V CA -0.770 61.449 62.300 -0.135 0.000 0.889 715 V CB 1.938 33.691 31.823 -0.118 0.000 0.988 715 V HN 0.643 nan 8.190 nan 0.000 0.440 716 I N 4.075 124.557 120.570 -0.147 0.000 2.330 716 I HA 0.584 4.775 4.170 0.034 0.000 0.286 716 I C 0.437 176.470 176.117 -0.140 0.000 1.025 716 I CA -0.282 60.934 61.300 -0.140 0.000 1.197 716 I CB 1.353 39.306 38.000 -0.078 0.000 1.358 716 I HN 0.701 nan 8.210 nan 0.000 0.467 717 A N 8.406 131.098 122.820 -0.212 0.000 2.260 717 A HA 0.789 5.130 4.320 0.034 0.000 0.314 717 A C -0.431 177.132 177.584 -0.035 0.000 1.257 717 A CA -0.365 51.590 52.037 -0.137 0.000 0.871 717 A CB 0.366 19.228 19.000 -0.231 0.000 1.166 717 A HN 0.690 nan 8.150 nan 0.000 0.522 718 I N 2.322 122.879 120.570 -0.022 0.000 2.465 718 I HA 0.430 4.620 4.170 0.034 0.000 0.291 718 I C -0.852 175.249 176.117 -0.027 0.000 1.014 718 I CA -0.469 60.821 61.300 -0.017 0.000 1.093 718 I CB 2.024 39.996 38.000 -0.047 0.000 1.267 718 I HN 0.601 nan 8.210 nan 0.000 0.431 719 D N 4.821 125.230 120.400 0.014 0.000 2.859 719 D HA 0.291 4.951 4.640 0.034 0.000 0.223 719 D C 0.109 176.424 176.300 0.025 0.000 1.218 719 D CA -0.481 53.530 54.000 0.017 0.000 0.850 719 D CB 3.071 43.907 40.800 0.060 0.000 1.656 719 D HN 0.528 nan 8.370 nan 0.000 0.484 720 I N 1.170 121.760 120.570 0.032 0.000 2.928 720 I HA -0.073 4.118 4.170 0.034 0.000 0.266 720 I C 0.189 176.332 176.117 0.044 0.000 1.234 720 I CA 0.597 61.922 61.300 0.041 0.000 1.483 720 I CB 0.340 38.377 38.000 0.062 0.000 1.097 720 I HN 0.202 nan 8.210 nan 0.000 0.455 721 D N 0.445 120.874 120.400 0.047 0.000 2.329 721 D HA 0.179 4.839 4.640 0.034 0.000 0.232 721 D C -1.773 174.542 176.300 0.026 0.000 1.088 721 D CA -2.624 51.399 54.000 0.038 0.000 0.835 721 D CB 1.628 42.454 40.800 0.043 0.000 1.078 721 D HN -0.045 nan 8.370 nan 0.000 0.495 722 P HA -0.147 nan 4.420 nan 0.000 0.218 722 P C 1.549 178.843 177.300 -0.011 0.000 1.148 722 P CA 0.503 63.605 63.100 0.004 0.000 0.822 722 P CB 0.371 32.071 31.700 0.001 0.000 0.784 723 V N 0.229 120.139 119.914 -0.007 0.000 2.343 723 V HA -0.246 3.894 4.120 0.034 0.000 0.247 723 V C 2.357 178.436 176.094 -0.025 0.000 1.051 723 V CA 1.732 64.022 62.300 -0.018 0.000 1.036 723 V CB -0.941 30.876 31.823 -0.009 0.000 0.654 723 V HN 0.114 nan 8.190 nan 0.000 0.451 724 K N -0.142 120.254 120.400 -0.007 0.000 2.026 724 K HA -0.063 4.277 4.320 0.034 0.000 0.208 724 K C 2.097 178.694 176.600 -0.005 0.000 1.048 724 K CA 1.233 57.520 56.287 -0.001 0.000 0.929 724 K CB -0.611 31.906 32.500 0.027 0.000 0.713 724 K HN 0.321 nan 8.250 nan 0.000 0.439 725 I N 1.387 121.957 120.570 0.001 0.000 2.208 725 I HA -0.238 3.952 4.170 0.034 0.000 0.245 725 I C 2.403 178.428 176.117 -0.154 0.000 1.097 725 I CA 1.329 62.618 61.300 -0.018 0.000 1.363 725 I CB -1.432 36.572 38.000 0.007 0.000 1.051 725 I HN 0.036 nan 8.210 nan 0.000 0.413 726 A N 0.760 123.504 122.820 -0.127 0.000 1.902 726 A HA -0.151 4.189 4.320 0.034 0.000 0.217 726 A C 2.420 179.905 177.584 -0.165 0.000 1.181 726 A CA 1.254 53.196 52.037 -0.159 0.000 0.623 726 A CB -0.763 18.174 19.000 -0.104 0.000 0.818 726 A HN 0.401 nan 8.150 nan 0.000 0.443 727 L N -0.849 120.302 121.223 -0.121 0.000 2.056 727 L HA -0.169 4.191 4.340 0.034 0.000 0.207 727 L C 3.115 179.907 176.870 -0.130 0.000 1.078 727 L CA 1.049 55.815 54.840 -0.122 0.000 0.749 727 L CB -0.573 41.428 42.059 -0.097 0.000 0.901 727 L HN 0.423 nan 8.230 nan 0.000 0.433 728 A N -0.286 122.483 122.820 -0.086 0.000 1.902 728 A HA -0.226 4.114 4.320 0.034 0.000 0.217 728 A C 2.475 180.005 177.584 -0.090 0.000 1.181 728 A CA 1.479 53.517 52.037 0.002 0.000 0.623 728 A CB -0.529 18.585 19.000 0.190 0.000 0.818 728 A HN 0.228 nan 8.150 nan 0.000 0.443 729 R N 0.425 120.673 120.500 -0.420 0.000 2.073 729 R HA -0.154 4.207 4.340 0.034 0.000 0.234 729 R C 2.115 178.267 176.300 -0.247 0.000 1.134 729 R CA 1.737 57.473 56.100 -0.607 0.000 0.952 729 R CB -0.878 28.940 30.300 -0.804 0.000 0.850 729 R HN 0.751 nan 8.270 nan 0.000 0.433 730 N N 0.872 119.447 118.700 -0.208 0.000 2.069 730 N HA -0.184 4.577 4.740 0.034 0.000 0.191 730 N C 1.100 176.530 175.510 -0.134 0.000 1.031 730 N CA 1.522 54.479 53.050 -0.155 0.000 0.852 730 N CB -0.181 38.211 38.487 -0.157 0.000 1.018 730 N HN 0.199 nan 8.380 nan 0.000 0.423 731 N N 1.077 119.685 118.700 -0.153 0.000 2.188 731 N HA -0.053 4.707 4.740 0.034 0.000 0.184 731 N C 1.740 177.244 175.510 -0.009 0.000 1.018 731 N CA 1.174 54.120 53.050 -0.173 0.000 0.858 731 N CB -0.692 37.592 38.487 -0.338 0.000 0.989 731 N HN 0.364 nan 8.380 nan 0.000 0.426 732 A N 1.502 124.343 122.820 0.035 0.000 1.902 732 A HA -0.163 4.177 4.320 0.034 0.000 0.217 732 A C 2.086 179.740 177.584 0.117 0.000 1.181 732 A CA 1.397 53.509 52.037 0.125 0.000 0.623 732 A CB -0.485 18.663 19.000 0.246 0.000 0.818 732 A HN 0.342 nan 8.150 nan 0.000 0.443 733 E N -0.361 119.868 120.200 0.048 0.000 2.077 733 E HA -0.133 4.237 4.350 0.034 0.000 0.193 733 E C 1.970 178.574 176.600 0.007 0.000 0.989 733 E CA 1.260 57.672 56.400 0.020 0.000 0.800 733 E CB -0.358 29.326 29.700 -0.026 0.000 0.746 733 E HN 0.382 nan 8.360 nan 0.000 0.452 734 V N 0.607 120.511 119.914 -0.016 0.000 2.324 734 V HA -0.271 3.869 4.120 0.034 0.000 0.250 734 V C 1.646 177.668 176.094 -0.121 0.000 1.060 734 V CA 1.789 64.038 62.300 -0.086 0.000 1.042 734 V CB -0.542 31.202 31.823 -0.132 0.000 0.650 734 V HN 0.307 nan 8.190 nan 0.000 0.450 735 Y N 0.277 120.548 120.300 -0.049 0.000 2.490 735 Y HA 0.360 4.930 4.550 0.034 0.000 0.281 735 Y C 1.873 177.772 175.900 -0.002 0.000 1.174 735 Y CA 0.440 58.532 58.100 -0.013 0.000 1.295 735 Y CB -0.277 38.186 38.460 0.006 0.000 1.062 735 Y HN 0.353 nan 8.280 nan 0.000 0.522 736 G N 1.397 110.247 108.800 0.084 0.000 2.179 736 G HA2 -0.317 3.664 3.960 0.034 0.000 0.257 736 G HA3 -0.317 3.664 3.960 0.034 0.000 0.257 736 G C 0.349 175.292 174.900 0.073 0.000 1.010 736 G CA 0.826 45.958 45.100 0.055 0.000 0.736 736 G HN 0.486 nan 8.290 nan 0.000 0.513 737 I N -4.114 116.516 120.570 0.101 0.000 3.621 737 I HA 0.760 4.950 4.170 0.034 0.000 0.325 737 I C 1.712 177.884 176.117 0.092 0.000 1.554 737 I CA -0.267 61.083 61.300 0.083 0.000 1.053 737 I CB -0.180 37.867 38.000 0.078 0.000 1.302 737 I HN 0.162 nan 8.210 nan 0.000 0.518 738 A N 0.790 123.678 122.820 0.113 0.000 1.978 738 A HA -0.172 4.168 4.320 0.034 0.000 0.220 738 A C 1.714 179.388 177.584 0.149 0.000 1.170 738 A CA 2.076 54.218 52.037 0.175 0.000 0.636 738 A CB -0.617 18.471 19.000 0.147 0.000 0.810 738 A HN 0.483 nan 8.150 nan 0.000 0.448 739 D N -0.306 120.147 120.400 0.087 0.000 2.350 739 D HA -0.050 4.610 4.640 0.034 0.000 0.216 739 D C 1.378 177.697 176.300 0.033 0.000 0.968 739 D CA 0.669 54.705 54.000 0.060 0.000 0.894 739 D CB -0.030 40.795 40.800 0.041 0.000 0.909 739 D HN 0.345 nan 8.370 nan 0.000 0.520 740 K N 0.054 120.467 120.400 0.022 0.000 2.426 740 K HA 0.170 4.511 4.320 0.034 0.000 0.193 740 K C 0.667 177.230 176.600 -0.061 0.000 1.028 740 K CA 0.054 56.335 56.287 -0.010 0.000 1.047 740 K CB 1.154 33.654 32.500 0.001 0.000 0.821 740 K HN 0.218 nan 8.250 nan 0.000 0.513 741 I N 1.069 121.580 120.570 -0.099 0.000 2.530 741 I HA 0.164 4.355 4.170 0.034 0.000 0.297 741 I C -0.429 175.496 176.117 -0.318 0.000 1.011 741 I CA -0.707 60.409 61.300 -0.306 0.000 1.107 741 I CB 2.114 39.748 38.000 -0.611 0.000 1.285 741 I HN -0.147 nan 8.210 nan 0.000 0.436 742 E N 5.083 125.079 120.200 -0.339 0.000 2.145 742 E HA 0.435 4.805 4.350 0.034 0.000 0.270 742 E C -1.474 174.956 176.600 -0.283 0.000 0.906 742 E CA -0.519 55.766 56.400 -0.192 0.000 0.761 742 E CB 1.529 31.180 29.700 -0.081 0.000 1.116 742 E HN 0.272 nan 8.360 nan 0.000 0.408 743 F N 3.077 123.026 119.950 -0.001 0.000 2.408 743 F HA 0.429 4.977 4.527 0.034 0.000 0.344 743 F C 0.348 176.146 175.800 -0.002 0.000 1.112 743 F CA -0.675 57.323 58.000 -0.002 0.000 1.096 743 F CB 0.805 39.801 39.000 -0.006 0.000 1.129 743 F HN 0.225 nan 8.300 nan 0.000 0.486 744 I N 3.304 123.966 120.570 0.152 0.000 2.439 744 I HA 0.198 4.389 4.170 0.034 0.000 0.285 744 I C -0.906 175.259 176.117 0.080 0.000 1.021 744 I CA -0.650 60.704 61.300 0.091 0.000 1.091 744 I CB 1.719 39.748 38.000 0.049 0.000 1.242 744 I HN 0.575 nan 8.210 nan 0.000 0.439 745 C N 6.541 125.880 119.300 0.065 0.000 2.322 745 C HA 0.833 5.314 4.460 0.034 0.000 0.343 745 C C 0.667 175.677 174.990 0.032 0.000 1.190 745 C CA 0.360 59.405 59.018 0.045 0.000 1.704 745 C CB -1.626 26.134 27.740 0.034 0.000 2.293 745 C HN 1.015 nan 8.230 nan 0.000 0.523 746 G N 4.401 113.217 108.800 0.027 0.000 2.441 746 G HA2 0.367 4.348 3.960 0.034 0.000 0.294 746 G HA3 0.367 4.348 3.960 0.034 0.000 0.294 746 G C -2.038 172.871 174.900 0.014 0.000 1.393 746 G CA -0.330 44.783 45.100 0.021 0.000 0.796 746 G HN 0.532 nan 8.290 nan 0.000 0.494 747 D N -0.087 120.322 120.400 0.015 0.000 2.396 747 D HA 0.317 4.978 4.640 0.034 0.000 0.225 747 D C 1.010 177.308 176.300 -0.003 0.000 1.121 747 D CA -0.870 53.139 54.000 0.015 0.000 0.853 747 D CB 0.927 41.742 40.800 0.025 0.000 1.043 747 D HN 0.131 nan 8.370 nan 0.000 0.500 748 F N 4.445 124.272 119.950 -0.206 0.000 2.154 748 F HA -0.190 4.358 4.527 0.035 0.000 0.301 748 F C 1.614 177.342 175.800 -0.120 0.000 1.087 748 F CA 1.367 59.219 58.000 -0.246 0.000 1.274 748 F CB -0.074 38.600 39.000 -0.543 0.000 1.009 748 F HN 0.457 nan 8.300 nan 0.000 0.485 749 L N -0.370 120.763 121.223 -0.150 0.000 2.127 749 L HA -0.234 4.126 4.340 0.034 0.000 0.211 749 L C 2.130 178.866 176.870 -0.223 0.000 1.089 749 L CA 1.225 55.954 54.840 -0.185 0.000 0.757 749 L CB -0.691 41.373 42.059 0.008 0.000 0.899 749 L HN 0.254 nan 8.230 nan 0.000 0.434 750 L N -1.371 119.767 121.223 -0.143 0.000 2.590 750 L HA 0.040 4.401 4.340 0.034 0.000 0.227 750 L C 1.990 178.837 176.870 -0.038 0.000 1.099 750 L CA -0.035 54.766 54.840 -0.065 0.000 0.872 750 L CB 0.160 42.218 42.059 -0.002 0.000 1.088 750 L HN 0.200 nan 8.230 nan 0.000 0.479 751 L N -0.698 120.447 121.223 -0.130 0.000 2.298 751 L HA 0.140 4.500 4.340 0.034 0.000 0.209 751 L C 2.803 179.559 176.870 -0.190 0.000 1.084 751 L CA 0.600 55.402 54.840 -0.064 0.000 0.816 751 L CB -0.515 41.524 42.059 -0.033 0.000 0.967 751 L HN 0.154 nan 8.230 nan 0.000 0.460 752 A N 0.211 122.719 122.820 -0.520 0.000 1.903 752 A HA -0.248 4.092 4.320 0.034 0.000 0.219 752 A C 2.407 179.733 177.584 -0.429 0.000 1.191 752 A CA 2.369 54.033 52.037 -0.621 0.000 0.638 752 A CB -0.772 17.617 19.000 -1.019 0.000 0.823 752 A HN 0.378 nan 8.150 nan 0.000 0.451 753 S N -1.389 113.979 115.700 -0.553 0.000 2.537 753 S HA -0.005 4.485 4.470 0.034 0.000 0.240 753 S C 0.321 174.272 174.600 -1.081 0.000 0.981 753 S CA 0.983 58.681 58.200 -0.838 0.000 0.948 753 S CB -0.372 62.170 63.200 -1.097 0.000 0.759 753 S HN 0.567 nan 8.310 nan 0.000 0.531 754 F N 0.073 119.962 119.950 -0.102 0.000 2.817 754 F HA 0.465 5.013 4.527 0.034 0.000 0.319 754 F C 0.016 175.781 175.800 -0.058 0.000 1.136 754 F CA -0.601 57.357 58.000 -0.070 0.000 1.177 754 F CB 0.071 39.034 39.000 -0.061 0.000 1.088 754 F HN -0.031 nan 8.300 nan 0.000 0.520 755 L N 1.188 122.416 121.223 0.009 0.000 2.343 755 L HA 0.522 4.882 4.340 0.034 0.000 0.275 755 L C -0.251 176.615 176.870 -0.007 0.000 1.056 755 L CA -0.560 54.288 54.840 0.014 0.000 0.804 755 L CB 1.683 43.751 42.059 0.016 0.000 1.203 755 L HN -0.030 nan 8.230 nan 0.000 0.440 756 K N 2.200 122.600 120.400 -0.000 0.000 2.378 756 K HA 0.879 5.220 4.320 0.034 0.000 0.252 756 K C -1.259 175.330 176.600 -0.018 0.000 0.931 756 K CA -0.596 55.684 56.287 -0.012 0.000 0.794 756 K CB 2.444 34.941 32.500 -0.005 0.000 1.181 756 K HN 0.648 nan 8.250 nan 0.000 0.425 757 A N 1.499 124.303 122.820 -0.027 0.000 2.586 757 A HA 0.287 4.628 4.320 0.034 0.000 0.291 757 A C -0.730 176.830 177.584 -0.040 0.000 1.062 757 A CA -0.702 51.313 52.037 -0.037 0.000 0.666 757 A CB 0.992 19.966 19.000 -0.043 0.000 1.281 757 A HN 0.695 nan 8.150 nan 0.000 0.421 758 D N -0.536 119.836 120.400 -0.047 0.000 2.183 758 D HA 0.166 4.827 4.640 0.034 0.000 0.205 758 D C 0.318 176.594 176.300 -0.041 0.000 0.962 758 D CA 1.670 55.647 54.000 -0.039 0.000 0.849 758 D CB 0.391 41.168 40.800 -0.039 0.000 0.978 758 D HN 0.269 nan 8.370 nan 0.000 0.488 759 V N 0.921 120.795 119.914 -0.068 0.000 2.841 759 V HA 0.301 4.441 4.120 0.034 0.000 0.310 759 V C -0.407 175.633 176.094 -0.090 0.000 1.090 759 V CA -0.863 61.396 62.300 -0.069 0.000 0.930 759 V CB 3.098 34.860 31.823 -0.101 0.000 1.014 759 V HN -0.280 nan 8.190 nan 0.000 0.425 760 V N 4.457 124.332 119.914 -0.065 0.000 2.409 760 V HA 0.463 4.604 4.120 0.034 0.000 0.291 760 V C -0.751 175.318 176.094 -0.041 0.000 1.020 760 V CA -0.481 61.771 62.300 -0.081 0.000 0.848 760 V CB 1.500 33.264 31.823 -0.099 0.000 0.990 760 V HN 0.707 nan 8.190 nan 0.000 0.430 761 F N 6.662 126.506 119.950 -0.175 0.000 2.415 761 F HA 0.696 5.243 4.527 0.034 0.000 0.348 761 F C -0.604 175.150 175.800 -0.076 0.000 1.119 761 F CA -0.721 57.235 58.000 -0.073 0.000 1.069 761 F CB 0.987 40.010 39.000 0.037 0.000 1.124 761 F HN 0.309 nan 8.300 nan 0.000 0.472 762 L N 6.146 126.818 121.223 -0.918 0.000 2.316 762 L HA 0.404 4.765 4.340 0.034 0.000 0.280 762 L C -0.427 176.048 176.870 -0.659 0.000 1.006 762 L CA -0.595 53.837 54.840 -0.681 0.000 0.836 762 L CB 1.671 43.279 42.059 -0.752 0.000 1.221 762 L HN 0.758 nan 8.230 nan 0.000 0.418 763 S N 1.565 117.023 115.700 -0.403 0.000 2.204 763 S HA 0.468 4.958 4.470 0.034 0.000 0.178 763 S C -2.536 171.946 174.600 -0.196 0.000 1.493 763 S CA -1.257 56.869 58.200 -0.123 0.000 1.266 763 S CB 0.290 63.479 63.200 -0.017 0.000 1.232 763 S HN 0.248 nan 8.310 nan 0.000 0.406 764 P HA 0.377 nan 4.420 nan 0.000 0.274 764 P C -2.819 174.268 177.300 -0.356 0.000 1.260 764 P CA -1.347 61.278 63.100 -0.792 0.000 0.793 764 P CB -0.711 30.537 31.700 -0.753 0.000 1.048 765 P HA 0.055 nan 4.420 nan 0.000 0.271 765 P C -0.097 177.249 177.300 0.076 0.000 1.216 765 P CA 0.090 63.120 63.100 -0.117 0.000 0.771 765 P CB 0.132 31.847 31.700 0.025 0.000 0.864 766 W N 1.884 123.147 121.300 -0.062 0.000 3.103 766 W HA 0.367 5.048 4.660 0.035 0.000 0.325 766 W C 0.862 177.475 176.519 0.157 0.000 1.170 766 W CA 0.338 57.655 57.345 -0.047 0.000 1.712 766 W CB -0.927 28.219 29.460 -0.522 0.000 1.068 766 W HN 0.669 nan 8.180 nan 0.000 0.592 767 G N 0.584 109.558 108.800 0.291 0.000 2.181 767 G HA2 0.257 4.238 3.960 0.034 0.000 0.152 767 G HA3 0.257 4.238 3.960 0.034 0.000 0.152 767 G C 0.623 175.668 174.900 0.242 0.000 1.026 767 G CA -0.159 45.101 45.100 0.266 0.000 0.699 767 G HN 0.742 nan 8.290 nan 0.000 0.497 768 G N -0.699 108.219 108.800 0.197 0.000 2.888 768 G HA2 0.097 4.078 3.960 0.034 0.000 0.441 768 G HA3 0.097 4.078 3.960 0.034 0.000 0.441 768 G C -0.836 174.201 174.900 0.227 0.000 1.461 768 G CA 0.081 45.270 45.100 0.148 0.000 0.897 768 G HN 0.644 nan 8.290 nan 0.000 0.547 769 P HA 0.018 nan 4.420 nan 0.000 0.227 769 P C 0.994 178.316 177.300 0.035 0.000 1.145 769 P CA 1.467 64.623 63.100 0.093 0.000 0.769 769 P CB 0.070 31.668 31.700 -0.170 0.000 0.769 770 D N -1.976 118.470 120.400 0.076 0.000 2.347 770 D HA -0.107 4.553 4.640 0.034 0.000 0.215 770 D C 1.698 178.030 176.300 0.053 0.000 0.976 770 D CA 0.501 54.518 54.000 0.029 0.000 0.884 770 D CB -0.628 40.206 40.800 0.056 0.000 0.915 770 D HN 0.362 nan 8.370 nan 0.000 0.526 771 Y N 0.748 121.136 120.300 0.146 0.000 2.241 771 Y HA -0.149 4.421 4.550 0.033 0.000 0.286 771 Y C 1.910 177.920 175.900 0.183 0.000 1.166 771 Y CA 1.258 59.506 58.100 0.245 0.000 1.203 771 Y CB -0.784 37.824 38.460 0.246 0.000 0.977 771 Y HN -0.077 nan 8.280 nan 0.000 0.529 772 A N 0.552 122.855 122.820 -0.861 0.000 2.259 772 A HA 0.045 4.385 4.320 0.034 0.000 0.208 772 A C 2.050 179.480 177.584 -0.257 0.000 1.201 772 A CA 0.899 52.537 52.037 -0.665 0.000 0.824 772 A CB -1.257 17.218 19.000 -0.876 0.000 0.838 772 A HN 0.673 nan 8.150 nan 0.000 0.485 773 T N -2.616 111.850 114.554 -0.147 0.000 2.978 773 T HA 0.391 4.761 4.350 0.034 0.000 0.262 773 T C 0.991 175.666 174.700 -0.041 0.000 1.063 773 T CA 0.612 62.665 62.100 -0.078 0.000 1.140 773 T CB -0.368 68.471 68.868 -0.047 0.000 0.886 773 T HN 0.553 nan 8.240 nan 0.000 0.470 774 A N 1.239 124.051 122.820 -0.012 0.000 2.388 774 A HA 0.394 4.735 4.320 0.034 0.000 0.257 774 A C 1.291 178.870 177.584 -0.007 0.000 1.095 774 A CA -0.320 51.714 52.037 -0.006 0.000 0.791 774 A CB 0.337 19.338 19.000 0.002 0.000 1.029 774 A HN 0.498 nan 8.150 nan 0.000 0.489 775 E N 1.103 121.294 120.200 -0.016 0.000 2.077 775 E HA -0.088 4.282 4.350 0.034 0.000 0.193 775 E C -0.129 176.467 176.600 -0.007 0.000 0.989 775 E CA 1.398 57.786 56.400 -0.019 0.000 0.800 775 E CB 0.140 29.827 29.700 -0.021 0.000 0.746 775 E HN 0.686 nan 8.360 nan 0.000 0.452 776 T N 0.084 114.638 114.554 0.000 0.000 2.824 776 T HA 0.270 4.640 4.350 0.034 0.000 0.282 776 T C -1.067 173.657 174.700 0.041 0.000 0.993 776 T CA -0.586 61.522 62.100 0.014 0.000 0.967 776 T CB 1.011 69.873 68.868 -0.010 0.000 0.960 776 T HN 0.061 nan 8.240 nan 0.000 0.441 777 F N 3.890 123.794 119.950 -0.077 0.000 2.444 777 F HA 0.269 4.817 4.527 0.035 0.000 0.360 777 F C 0.458 176.203 175.800 -0.092 0.000 1.106 777 F CA -0.738 57.215 58.000 -0.077 0.000 1.170 777 F CB 0.432 39.364 39.000 -0.114 0.000 1.113 777 F HN 0.395 nan 8.300 nan 0.000 0.521 778 D N 7.320 127.410 120.400 -0.516 0.000 2.339 778 D HA 0.063 4.723 4.640 0.034 0.000 0.241 778 D C 1.267 177.298 176.300 -0.448 0.000 1.183 778 D CA -0.179 53.616 54.000 -0.342 0.000 0.859 778 D CB 0.703 41.359 40.800 -0.241 0.000 1.067 778 D HN 0.723 nan 8.370 nan 0.000 0.484 779 I N 1.677 122.160 120.570 -0.144 0.000 3.291 779 I HA 0.013 4.203 4.170 0.034 0.000 0.279 779 I C 1.861 178.009 176.117 0.051 0.000 1.294 779 I CA 0.307 61.585 61.300 -0.037 0.000 1.428 779 I CB 0.062 37.991 38.000 -0.119 0.000 1.070 779 I HN 0.150 nan 8.210 nan 0.000 0.478 780 R N 1.806 122.372 120.500 0.110 0.000 2.156 780 R HA 0.008 4.368 4.340 0.034 0.000 0.207 780 R C 1.946 178.268 176.300 0.036 0.000 1.040 780 R CA 1.499 57.704 56.100 0.175 0.000 1.013 780 R CB -0.157 30.254 30.300 0.184 0.000 0.931 780 R HN 0.498 nan 8.270 nan 0.000 0.465 781 T N -2.961 111.558 114.554 -0.058 0.000 2.985 781 T HA 0.255 4.625 4.350 0.034 0.000 0.254 781 T C 1.431 176.059 174.700 -0.119 0.000 1.021 781 T CA -0.209 61.846 62.100 -0.074 0.000 0.957 781 T CB 0.262 69.082 68.868 -0.080 0.000 1.047 781 T HN 0.131 nan 8.240 nan 0.000 0.511 782 M N 0.306 119.755 119.600 -0.252 0.000 2.313 782 M HA 0.502 5.003 4.480 0.034 0.000 0.273 782 M C -0.041 176.215 176.300 -0.073 0.000 1.049 782 M CA 0.056 55.174 55.300 -0.304 0.000 1.004 782 M CB 0.508 32.637 32.600 -0.786 0.000 1.461 782 M HN 0.157 nan 8.290 nan 0.000 0.514 783 M N -0.169 119.442 119.600 0.017 0.000 2.383 783 M HA 0.360 4.860 4.480 0.034 0.000 0.325 783 M C -0.617 175.767 176.300 0.140 0.000 1.092 783 M CA -0.342 55.073 55.300 0.191 0.000 0.961 783 M CB 2.475 35.223 32.600 0.246 0.000 1.672 783 M HN -0.195 nan 8.290 nan 0.000 0.438 784 S N 3.301 119.092 115.700 0.153 0.000 2.672 784 S HA 0.663 5.153 4.470 0.034 0.000 0.291 784 S C -2.524 172.169 174.600 0.156 0.000 1.145 784 S CA -1.244 57.039 58.200 0.139 0.000 1.013 784 S CB 1.192 64.463 63.200 0.118 0.000 1.017 784 S HN 0.389 nan 8.310 nan 0.000 0.487 785 P HA 0.211 nan 4.420 nan 0.000 0.272 785 P C -0.831 176.575 177.300 0.175 0.000 1.240 785 P CA -0.421 62.792 63.100 0.187 0.000 0.791 785 P CB 0.289 32.141 31.700 0.253 0.000 0.978 786 D N -0.379 120.124 120.400 0.172 0.000 2.455 786 D HA 0.080 4.741 4.640 0.034 0.000 0.241 786 D C 1.572 178.007 176.300 0.226 0.000 1.138 786 D CA 0.317 54.428 54.000 0.185 0.000 0.877 786 D CB 0.490 41.397 40.800 0.180 0.000 1.187 786 D HN 0.427 nan 8.370 nan 0.000 0.451 787 G N 2.562 111.484 108.800 0.203 0.000 2.450 787 G HA2 -0.274 3.707 3.960 0.034 0.000 0.220 787 G HA3 -0.274 3.707 3.960 0.034 0.000 0.220 787 G C 1.247 176.238 174.900 0.151 0.000 1.130 787 G CA 0.379 45.578 45.100 0.165 0.000 0.760 787 G HN 0.565 nan 8.290 nan 0.000 0.557 788 F N 0.576 120.616 119.950 0.150 0.000 2.206 788 F HA 0.102 4.649 4.527 0.034 0.000 0.298 788 F C 2.577 178.489 175.800 0.188 0.000 1.090 788 F CA 1.316 59.404 58.000 0.146 0.000 1.323 788 F CB -0.085 38.955 39.000 0.067 0.000 1.028 788 F HN 0.140 nan 8.300 nan 0.000 0.492 789 E N 1.025 121.424 120.200 0.331 0.000 2.072 789 E HA -0.155 4.216 4.350 0.034 0.000 0.191 789 E C 2.090 178.823 176.600 0.221 0.000 0.985 789 E CA 1.352 57.889 56.400 0.230 0.000 0.801 789 E CB -0.488 29.320 29.700 0.180 0.000 0.750 789 E HN 0.411 nan 8.360 nan 0.000 0.452 790 I N -0.045 120.687 120.570 0.271 0.000 2.163 790 I HA -0.255 3.935 4.170 0.034 0.000 0.243 790 I C 2.148 178.402 176.117 0.228 0.000 1.085 790 I CA 1.264 62.752 61.300 0.313 0.000 1.347 790 I CB -0.358 37.838 38.000 0.327 0.000 1.044 790 I HN 0.138 nan 8.210 nan 0.000 0.408 791 F N 1.581 121.567 119.950 0.060 0.000 2.134 791 F HA -0.214 4.333 4.527 0.034 0.000 0.299 791 F C 2.779 178.563 175.800 -0.026 0.000 1.097 791 F CA 1.626 59.594 58.000 -0.054 0.000 1.264 791 F CB -0.266 38.697 39.000 -0.062 0.000 1.001 791 F HN -0.151 nan 8.300 nan 0.000 0.479 792 R N 0.371 120.985 120.500 0.190 0.000 2.081 792 R HA -0.169 4.192 4.340 0.034 0.000 0.235 792 R C 2.186 178.455 176.300 -0.052 0.000 1.131 792 R CA 1.886 58.039 56.100 0.088 0.000 0.960 792 R CB -0.502 29.879 30.300 0.134 0.000 0.856 792 R HN 0.403 nan 8.270 nan 0.000 0.436 793 L N 0.084 121.279 121.223 -0.046 0.000 2.109 793 L HA -0.095 4.266 4.340 0.034 0.000 0.207 793 L C 2.434 179.208 176.870 -0.161 0.000 1.086 793 L CA 1.147 55.904 54.840 -0.138 0.000 0.760 793 L CB -0.233 41.710 42.059 -0.193 0.000 0.910 793 L HN 0.172 nan 8.230 nan 0.000 0.437 794 S N -0.379 115.263 115.700 -0.096 0.000 2.399 794 S HA -0.131 4.360 4.470 0.034 0.000 0.231 794 S C 1.878 176.327 174.600 -0.252 0.000 1.022 794 S CA 0.964 59.101 58.200 -0.106 0.000 0.983 794 S CB -0.138 62.938 63.200 -0.207 0.000 0.803 794 S HN 0.295 nan 8.310 nan 0.000 0.480 795 K N 1.527 121.721 120.400 -0.344 0.000 2.283 795 K HA 0.037 4.377 4.320 0.034 0.000 0.202 795 K C 1.761 178.260 176.600 -0.169 0.000 1.048 795 K CA 0.726 56.838 56.287 -0.290 0.000 0.948 795 K CB -0.160 32.187 32.500 -0.256 0.000 0.742 795 K HN 0.397 nan 8.250 nan 0.000 0.458 796 K N 0.437 120.740 120.400 -0.161 0.000 2.148 796 K HA -0.016 4.324 4.320 0.034 0.000 0.204 796 K C 2.144 178.666 176.600 -0.129 0.000 1.050 796 K CA 0.883 57.082 56.287 -0.147 0.000 0.942 796 K CB -0.030 32.354 32.500 -0.194 0.000 0.724 796 K HN 0.109 nan 8.250 nan 0.000 0.446 797 I N -0.505 119.991 120.570 -0.124 0.000 2.296 797 I HA -0.095 4.096 4.170 0.034 0.000 0.242 797 I C 1.355 177.427 176.117 -0.074 0.000 1.087 797 I CA 0.708 61.956 61.300 -0.087 0.000 1.393 797 I CB 0.189 38.157 38.000 -0.054 0.000 1.093 797 I HN 0.042 nan 8.210 nan 0.000 0.421 798 T N -1.418 113.081 114.554 -0.091 0.000 2.769 798 T HA 0.243 4.613 4.350 0.034 0.000 0.306 798 T C -0.269 174.377 174.700 -0.089 0.000 1.400 798 T CA -0.665 61.393 62.100 -0.070 0.000 1.007 798 T CB 1.284 70.121 68.868 -0.051 0.000 1.392 798 T HN -0.044 nan 8.240 nan 0.000 0.500 799 N N 1.480 120.157 118.700 -0.038 0.000 2.373 799 N HA 0.082 4.843 4.740 0.034 0.000 0.181 799 N C -0.252 175.287 175.510 0.050 0.000 1.082 799 N CA 0.188 53.234 53.050 -0.006 0.000 0.885 799 N CB 0.061 38.575 38.487 0.044 0.000 0.977 799 N HN 0.448 nan 8.380 nan 0.000 0.462 800 N N 1.519 120.242 118.700 0.039 0.000 2.555 800 N HA 0.212 4.972 4.740 0.034 0.000 0.244 800 N C -0.453 175.103 175.510 0.077 0.000 1.114 800 N CA 0.212 53.316 53.050 0.090 0.000 0.963 800 N CB 0.708 39.232 38.487 0.062 0.000 1.276 800 N HN 0.181 nan 8.380 nan 0.000 0.510 801 I N 1.135 121.797 120.570 0.152 0.000 2.465 801 I HA 0.350 4.541 4.170 0.034 0.000 0.291 801 I C -0.285 176.004 176.117 0.287 0.000 1.014 801 I CA -1.067 60.291 61.300 0.096 0.000 1.093 801 I CB 2.163 40.086 38.000 -0.129 0.000 1.267 801 I HN -0.103 nan 8.210 nan 0.000 0.431 802 V N 6.349 126.369 119.914 0.178 0.000 2.459 802 V HA 0.334 4.475 4.120 0.034 0.000 0.295 802 V C -1.026 175.117 176.094 0.081 0.000 1.029 802 V CA -0.629 61.778 62.300 0.179 0.000 0.874 802 V CB 1.678 33.691 31.823 0.316 0.000 0.985 802 V HN 0.518 nan 8.190 nan 0.000 0.438 803 Y N 4.268 124.609 120.300 0.068 0.000 2.345 803 Y HA 0.494 5.065 4.550 0.034 0.000 0.331 803 Y C -0.674 175.240 175.900 0.022 0.000 0.959 803 Y CA -0.895 57.218 58.100 0.021 0.000 1.204 803 Y CB 1.566 40.119 38.460 0.156 0.000 1.135 803 Y HN 0.651 nan 8.280 nan 0.000 0.477 804 F N 7.071 127.094 119.950 0.122 0.000 2.404 804 F HA 0.609 5.156 4.527 0.034 0.000 0.358 804 F C -1.469 174.465 175.800 0.225 0.000 1.120 804 F CA -0.480 57.615 58.000 0.158 0.000 1.144 804 F CB 0.226 39.337 39.000 0.185 0.000 1.133 804 F HN 0.332 nan 8.300 nan 0.000 0.495 805 L N 6.483 127.444 121.223 -0.436 0.000 2.341 805 L HA 0.558 4.918 4.340 0.034 0.000 0.254 805 L C -2.457 173.566 176.870 -1.412 0.000 1.040 805 L CA -2.479 51.844 54.840 -0.863 0.000 0.837 805 L CB 2.592 44.225 42.059 -0.711 0.000 1.425 805 L HN 0.376 nan 8.230 nan 0.000 0.414 806 P HA 0.075 nan 4.420 nan 0.000 0.269 806 P C -0.200 176.683 177.300 -0.696 0.000 1.209 806 P CA -0.341 61.829 63.100 -1.551 0.000 0.776 806 P CB 0.413 31.187 31.700 -1.543 0.000 0.876 807 R N 2.404 122.677 120.500 -0.379 0.000 2.193 807 R HA -0.120 4.240 4.340 0.034 0.000 0.229 807 R C 0.631 176.817 176.300 -0.191 0.000 1.110 807 R CA 1.452 57.399 56.100 -0.256 0.000 0.988 807 R CB -0.849 29.346 30.300 -0.176 0.000 0.871 807 R HN 0.396 nan 8.270 nan 0.000 0.458 808 N N 1.099 119.708 118.700 -0.151 0.000 2.320 808 N HA 0.137 4.897 4.740 0.034 0.000 0.237 808 N C -0.412 175.060 175.510 -0.063 0.000 1.129 808 N CA 0.027 53.028 53.050 -0.082 0.000 0.854 808 N CB 0.603 39.074 38.487 -0.026 0.000 1.083 808 N HN 0.290 nan 8.380 nan 0.000 0.504 809 A N 0.429 123.148 122.820 -0.168 0.000 2.498 809 A HA 0.040 4.381 4.320 0.034 0.000 0.239 809 A C 0.269 177.807 177.584 -0.077 0.000 1.068 809 A CA -0.230 51.729 52.037 -0.129 0.000 0.766 809 A CB 0.062 18.883 19.000 -0.297 0.000 1.003 809 A HN 0.376 nan 8.150 nan 0.000 0.497 810 D N 2.426 122.805 120.400 -0.034 0.000 2.389 810 D HA 0.006 4.667 4.640 0.034 0.000 0.263 810 D C 1.015 177.280 176.300 -0.059 0.000 1.255 810 D CA -0.218 53.759 54.000 -0.037 0.000 0.914 810 D CB 0.258 41.046 40.800 -0.020 0.000 1.116 810 D HN 0.337 nan 8.370 nan 0.000 0.502 811 I N 3.378 123.915 120.570 -0.054 0.000 2.353 811 I HA -0.191 3.999 4.170 0.034 0.000 0.248 811 I C 1.913 178.007 176.117 -0.038 0.000 1.119 811 I CA 0.754 62.019 61.300 -0.059 0.000 1.417 811 I CB -0.761 37.208 38.000 -0.052 0.000 1.078 811 I HN 0.448 nan 8.210 nan 0.000 0.421 812 D N 0.880 121.269 120.400 -0.017 0.000 2.117 812 D HA -0.207 4.453 4.640 0.034 0.000 0.197 812 D C 2.201 178.517 176.300 0.026 0.000 0.987 812 D CA 1.395 55.397 54.000 0.004 0.000 0.829 812 D CB 0.096 40.901 40.800 0.009 0.000 0.961 812 D HN 0.362 nan 8.370 nan 0.000 0.460 813 Q N -0.390 119.429 119.800 0.033 0.000 2.050 813 Q HA -0.103 4.257 4.340 0.034 0.000 0.202 813 Q C 2.451 178.413 176.000 -0.063 0.000 0.980 813 Q CA 1.311 57.169 55.803 0.092 0.000 0.840 813 Q CB 0.000 28.800 28.738 0.103 0.000 0.898 813 Q HN 0.203 nan 8.270 nan 0.000 0.424 814 V N 1.078 120.914 119.914 -0.130 0.000 2.287 814 V HA -0.316 3.824 4.120 0.034 0.000 0.248 814 V C 2.268 178.332 176.094 -0.050 0.000 1.053 814 V CA 1.934 64.142 62.300 -0.154 0.000 1.027 814 V CB -1.043 30.691 31.823 -0.148 0.000 0.646 814 V HN 0.420 nan 8.190 nan 0.000 0.447 815 A N 0.610 123.413 122.820 -0.027 0.000 2.019 815 A HA -0.178 4.162 4.320 0.034 0.000 0.219 815 A C 2.455 180.064 177.584 0.042 0.000 1.164 815 A CA 2.022 54.063 52.037 0.006 0.000 0.644 815 A CB -0.613 18.387 19.000 -0.001 0.000 0.805 815 A HN 0.711 nan 8.150 nan 0.000 0.449 816 S N -0.366 115.364 115.700 0.049 0.000 2.522 816 S HA 0.055 4.546 4.470 0.034 0.000 0.227 816 S C 1.715 176.358 174.600 0.071 0.000 0.986 816 S CA 0.804 59.059 58.200 0.093 0.000 0.929 816 S CB -0.616 62.680 63.200 0.160 0.000 0.769 816 S HN 0.450 nan 8.310 nan 0.000 0.529 817 L N 1.170 122.345 121.223 -0.081 0.000 2.042 817 L HA -0.075 4.286 4.340 0.034 0.000 0.210 817 L C 2.975 179.674 176.870 -0.284 0.000 1.076 817 L CA 1.439 56.017 54.840 -0.437 0.000 0.749 817 L CB -0.682 40.743 42.059 -1.057 0.000 0.893 817 L HN 0.506 nan 8.230 nan 0.000 0.432 818 A N -0.392 122.449 122.820 0.034 0.000 2.235 818 A HA 0.345 4.685 4.320 0.034 0.000 0.208 818 A C 1.253 178.934 177.584 0.161 0.000 1.172 818 A CA 0.718 52.881 52.037 0.211 0.000 0.786 818 A CB -0.730 18.490 19.000 0.367 0.000 0.804 818 A HN 0.506 nan 8.150 nan 0.000 0.479 819 G N -0.891 107.977 108.800 0.114 0.000 2.829 819 G HA2 -0.064 3.916 3.960 0.034 0.000 0.628 819 G HA3 -0.064 3.916 3.960 0.034 0.000 0.628 819 G C -2.790 172.160 174.900 0.083 0.000 1.412 819 G CA -0.564 44.596 45.100 0.100 0.000 0.864 819 G HN 0.240 nan 8.290 nan 0.000 0.544 820 P HA 0.343 nan 4.420 nan 0.000 0.260 820 P C 1.116 178.449 177.300 0.055 0.000 1.172 820 P CA 2.202 65.333 63.100 0.052 0.000 0.760 820 P CB 0.378 32.103 31.700 0.042 0.000 0.773 821 G N 2.167 110.997 108.800 0.049 0.000 2.184 821 G HA2 -0.175 3.806 3.960 0.034 0.000 0.264 821 G HA3 -0.175 3.806 3.960 0.034 0.000 0.264 821 G C 0.622 175.559 174.900 0.061 0.000 0.975 821 G CA -0.117 45.012 45.100 0.048 0.000 0.642 821 G HN 0.896 nan 8.290 nan 0.000 0.536 822 G N -0.652 108.195 108.800 0.078 0.000 2.528 822 G HA2 0.656 4.637 3.960 0.034 0.000 0.289 822 G HA3 0.656 4.637 3.960 0.034 0.000 0.289 822 G C -0.026 174.929 174.900 0.092 0.000 1.192 822 G CA 0.196 45.359 45.100 0.105 0.000 0.921 822 G HN 0.905 nan 8.290 nan 0.000 0.512 823 Q N -1.490 118.374 119.800 0.106 0.000 2.413 823 Q HA 0.726 5.087 4.340 0.034 0.000 0.276 823 Q C -1.565 174.449 176.000 0.023 0.000 1.099 823 Q CA -1.076 54.762 55.803 0.058 0.000 0.814 823 Q CB 2.783 31.548 28.738 0.044 0.000 1.379 823 Q HN 0.541 nan 8.270 nan 0.000 0.436 824 V N 0.136 119.996 119.914 -0.091 0.000 2.932 824 V HA 0.393 4.533 4.120 0.034 0.000 0.307 824 V C -1.680 174.296 176.094 -0.197 0.000 1.147 824 V CA -0.524 61.579 62.300 -0.328 0.000 0.951 824 V CB 2.174 33.653 31.823 -0.573 0.000 1.031 824 V HN 0.949 nan 8.190 nan 0.000 0.426 825 E N 5.690 125.793 120.200 -0.161 0.000 2.156 825 E HA 0.567 4.938 4.350 0.034 0.000 0.279 825 E C -1.260 175.359 176.600 0.031 0.000 0.965 825 E CA -0.615 55.771 56.400 -0.024 0.000 0.789 825 E CB 1.366 31.083 29.700 0.029 0.000 1.098 825 E HN 0.700 nan 8.360 nan 0.000 0.397 826 I N 4.863 125.446 120.570 0.022 0.000 2.362 826 I HA 0.232 4.422 4.170 0.034 0.000 0.289 826 I C -0.120 176.053 176.117 0.093 0.000 0.994 826 I CA -0.672 60.650 61.300 0.037 0.000 1.158 826 I CB 1.531 39.510 38.000 -0.035 0.000 1.315 826 I HN 0.581 nan 8.210 nan 0.000 0.451 827 E N 5.595 125.893 120.200 0.164 0.000 2.227 827 E HA 0.561 4.932 4.350 0.034 0.000 0.268 827 E C -1.291 175.363 176.600 0.090 0.000 0.907 827 E CA -1.057 55.444 56.400 0.169 0.000 0.786 827 E CB 1.747 31.623 29.700 0.293 0.000 1.191 827 E HN 0.366 nan 8.360 nan 0.000 0.411 828 Q N 1.658 121.498 119.800 0.066 0.000 2.257 828 Q HA 0.350 4.710 4.340 0.034 0.000 0.255 828 Q C -0.903 175.042 176.000 -0.091 0.000 0.920 828 Q CA -0.512 55.239 55.803 -0.086 0.000 0.927 828 Q CB 1.336 29.989 28.738 -0.141 0.000 1.229 828 Q HN 0.417 nan 8.270 nan 0.000 0.433 829 N N 2.627 121.204 118.700 -0.205 0.000 2.421 829 N HA 0.422 5.183 4.740 0.034 0.000 0.285 829 N C -1.043 174.301 175.510 -0.276 0.000 1.027 829 N CA -0.081 52.921 53.050 -0.079 0.000 0.918 829 N CB 0.948 39.480 38.487 0.075 0.000 1.152 829 N HN 0.360 nan 8.380 nan 0.000 0.485 830 F N 0.771 120.729 119.950 0.012 0.000 2.538 830 F HA 0.519 5.066 4.527 0.033 0.000 0.325 830 F C -0.050 175.761 175.800 0.017 0.000 1.066 830 F CA -1.085 56.921 58.000 0.010 0.000 0.946 830 F CB 1.620 40.615 39.000 -0.009 0.000 1.199 830 F HN 0.154 nan 8.300 nan 0.000 0.473 831 L N 2.917 124.259 121.223 0.198 0.000 2.404 831 L HA 0.382 4.743 4.340 0.034 0.000 0.272 831 L C 0.180 177.114 176.870 0.107 0.000 0.980 831 L CA -0.307 54.607 54.840 0.124 0.000 0.836 831 L CB 1.122 43.232 42.059 0.085 0.000 1.238 831 L HN 0.756 nan 8.230 nan 0.000 0.408 832 N N 4.320 123.069 118.700 0.081 0.000 2.735 832 N HA -0.289 4.472 4.740 0.034 0.000 0.248 832 N C 0.047 175.595 175.510 0.063 0.000 1.083 832 N CA 1.035 54.118 53.050 0.055 0.000 0.703 832 N CB -0.623 37.889 38.487 0.042 0.000 1.005 832 N HN 1.039 nan 8.380 nan 0.000 0.550 833 N N -1.550 117.201 118.700 0.086 0.000 2.878 833 N HA -0.225 4.536 4.740 0.034 0.000 0.247 833 N C -0.568 175.066 175.510 0.207 0.000 1.021 833 N CA 1.250 54.336 53.050 0.059 0.000 0.873 833 N CB -0.449 38.025 38.487 -0.023 0.000 1.128 833 N HN 0.490 nan 8.380 nan 0.000 0.571 834 K N 1.494 122.044 120.400 0.250 0.000 2.206 834 K HA 0.376 4.717 4.320 0.034 0.000 0.264 834 K C -0.430 176.296 176.600 0.211 0.000 0.967 834 K CA -0.733 55.688 56.287 0.223 0.000 0.844 834 K CB 0.928 33.489 32.500 0.101 0.000 1.099 834 K HN 0.075 nan 8.250 nan 0.000 0.441 835 L N 4.928 126.207 121.223 0.094 0.000 2.584 835 L HA 0.005 4.366 4.340 0.034 0.000 0.272 835 L C 0.555 177.296 176.870 -0.215 0.000 1.195 835 L CA 0.923 55.549 54.840 -0.356 0.000 0.920 835 L CB 0.461 42.355 42.059 -0.274 0.000 1.173 835 L HN 0.721 nan 8.230 nan 0.000 0.489 836 K N 2.452 122.694 120.400 -0.264 0.000 2.309 836 K HA 0.329 4.670 4.320 0.034 0.000 0.210 836 K C 0.323 176.866 176.600 -0.095 0.000 1.114 836 K CA 1.197 57.432 56.287 -0.086 0.000 0.912 836 K CB 0.392 32.893 32.500 0.001 0.000 1.198 836 K HN 0.872 nan 8.250 nan 0.000 0.471 837 T N -1.406 113.034 114.554 -0.190 0.000 2.731 837 T HA 0.595 4.965 4.350 0.034 0.000 0.300 837 T C -0.322 174.183 174.700 -0.324 0.000 1.283 837 T CA -0.997 60.924 62.100 -0.299 0.000 1.005 837 T CB 1.246 69.852 68.868 -0.437 0.000 1.420 837 T HN 0.131 nan 8.240 nan 0.000 0.503 838 I N -1.336 118.997 120.570 -0.395 0.000 2.693 838 I HA 0.844 5.034 4.170 0.034 0.000 0.303 838 I C -1.136 174.852 176.117 -0.215 0.000 1.025 838 I CA -0.854 60.294 61.300 -0.254 0.000 1.086 838 I CB 2.484 40.344 38.000 -0.234 0.000 1.268 838 I HN 0.651 nan 8.210 nan 0.000 0.440 839 T N 3.912 118.453 114.554 -0.022 0.000 2.841 839 T HA 0.702 5.073 4.350 0.034 0.000 0.285 839 T C -0.354 174.315 174.700 -0.052 0.000 0.991 839 T CA -0.498 61.618 62.100 0.026 0.000 0.966 839 T CB 1.527 70.497 68.868 0.170 0.000 0.962 839 T HN 0.835 nan 8.240 nan 0.000 0.438 840 A N 3.310 126.075 122.820 -0.092 0.000 2.292 840 A HA 0.758 5.099 4.320 0.034 0.000 0.319 840 A C -1.273 176.200 177.584 -0.185 0.000 1.206 840 A CA -0.620 51.357 52.037 -0.100 0.000 0.835 840 A CB 0.347 19.328 19.000 -0.032 0.000 1.164 840 A HN 0.842 nan 8.150 nan 0.000 0.505 841 Y N 1.263 121.516 120.300 -0.078 0.000 2.341 841 Y HA 0.617 5.187 4.550 0.034 0.000 0.337 841 Y C -0.342 175.457 175.900 -0.168 0.000 1.014 841 Y CA -0.229 57.889 58.100 0.031 0.000 1.111 841 Y CB 1.482 39.978 38.460 0.061 0.000 1.194 841 Y HN 0.622 nan 8.280 nan 0.000 0.462 842 F N 0.199 120.316 119.950 0.278 0.000 2.639 842 F HA 0.729 5.277 4.527 0.034 0.000 0.339 842 F C 1.067 176.975 175.800 0.179 0.000 1.071 842 F CA -0.306 57.833 58.000 0.232 0.000 0.994 842 F CB 1.302 40.482 39.000 0.299 0.000 1.341 842 F HN 0.700 nan 8.300 nan 0.000 0.498 843 G N 1.083 110.096 108.800 0.355 0.000 2.583 843 G HA2 -0.318 3.663 3.960 0.034 0.000 0.292 843 G HA3 -0.318 3.663 3.960 0.034 0.000 0.292 843 G C 0.220 175.210 174.900 0.150 0.000 1.203 843 G CA 0.582 45.809 45.100 0.212 0.000 0.987 843 G HN 0.625 nan 8.290 nan 0.000 0.554 844 D N 0.755 121.225 120.400 0.117 0.000 2.328 844 D HA 0.218 4.878 4.640 0.034 0.000 0.226 844 D C 2.204 178.553 176.300 0.083 0.000 1.066 844 D CA -0.005 54.045 54.000 0.082 0.000 0.861 844 D CB 0.192 41.027 40.800 0.059 0.000 0.912 844 D HN 0.158 nan 8.370 nan 0.000 0.521 845 L N 0.450 121.751 121.223 0.130 0.000 2.492 845 L HA 0.154 4.514 4.340 0.034 0.000 0.223 845 L C 0.859 177.767 176.870 0.063 0.000 1.132 845 L CA 0.196 55.120 54.840 0.139 0.000 0.850 845 L CB -0.492 41.747 42.059 0.301 0.000 0.966 845 L HN 0.014 nan 8.230 nan 0.000 0.454 846 I N 0.230 120.843 120.570 0.071 0.000 2.588 846 I HA -0.025 4.165 4.170 0.034 0.000 0.283 846 I C 1.068 177.174 176.117 -0.019 0.000 1.119 846 I CA -0.169 61.140 61.300 0.015 0.000 1.419 846 I CB 0.358 38.379 38.000 0.035 0.000 1.394 846 I HN 0.117 nan 8.210 nan 0.000 0.562 847 R N 0.000 120.467 120.500 -0.055 0.000 2.786 847 R HA 0.000 4.360 4.340 0.034 0.000 0.208 847 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 847 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 847 R HN 0.000 nan 8.270 nan 0.000 0.535