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 1iw0_1_C DATA FIRST_RESID 607 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK 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 607 G HA2 0.000 nan 3.960 nan 0.000 0.244 607 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 607 G C 0.000 174.883 174.900 -0.028 0.000 0.946 607 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 608 L N 1.926 123.125 121.223 -0.039 0.000 2.079 608 L HA 0.088 4.429 4.340 0.001 0.000 0.210 608 L C 2.896 179.716 176.870 -0.084 0.000 1.081 608 L CA 3.470 58.275 54.840 -0.059 0.000 0.752 608 L CB -0.511 41.511 42.059 -0.062 0.000 0.896 608 L HN 0.882 nan 8.230 nan 0.000 0.433 609 A N -1.268 121.518 122.820 -0.056 0.000 1.908 609 A HA -0.165 4.156 4.320 0.001 0.000 0.218 609 A C 2.266 179.838 177.584 -0.020 0.000 1.181 609 A CA 2.098 54.115 52.037 -0.033 0.000 0.627 609 A CB -1.095 17.927 19.000 0.037 0.000 0.818 609 A HN 0.299 nan 8.150 nan 0.000 0.445 610 V N 0.206 120.115 119.914 -0.008 0.000 2.358 610 V HA -0.262 3.858 4.120 0.001 0.000 0.246 610 V C 2.396 178.481 176.094 -0.014 0.000 1.047 610 V CA 2.274 64.576 62.300 0.002 0.000 1.035 610 V CB -0.909 30.916 31.823 0.004 0.000 0.658 610 V HN 0.665 nan 8.190 nan 0.000 0.452 611 E N 0.066 120.246 120.200 -0.034 0.000 2.110 611 E HA -0.200 4.150 4.350 0.001 0.000 0.193 611 E C 2.248 178.814 176.600 -0.058 0.000 0.988 611 E CA 1.184 57.561 56.400 -0.038 0.000 0.804 611 E CB -0.233 29.444 29.700 -0.038 0.000 0.745 611 E HN 0.482 nan 8.360 nan 0.000 0.458 612 L N 1.109 122.258 121.223 -0.123 0.000 2.012 612 L HA -0.233 4.107 4.340 0.001 0.000 0.210 612 L C 2.681 179.529 176.870 -0.035 0.000 1.073 612 L CA 1.416 56.133 54.840 -0.206 0.000 0.748 612 L CB -0.317 41.338 42.059 -0.673 0.000 0.891 612 L HN 0.061 nan 8.230 nan 0.000 0.431 613 K N -0.265 120.156 120.400 0.035 0.000 2.026 613 K HA -0.289 4.032 4.320 0.001 0.000 0.208 613 K C 2.212 178.844 176.600 0.053 0.000 1.048 613 K CA 1.844 58.210 56.287 0.132 0.000 0.929 613 K CB -0.035 32.537 32.500 0.121 0.000 0.713 613 K HN 0.097 nan 8.250 nan 0.000 0.439 614 Q N 0.643 120.454 119.800 0.019 0.000 2.050 614 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 614 Q C 1.930 177.924 176.000 -0.011 0.000 0.980 614 Q CA 2.471 58.275 55.803 0.002 0.000 0.840 614 Q CB -0.271 28.466 28.738 -0.002 0.000 0.898 614 Q HN 0.403 nan 8.270 nan 0.000 0.424 615 S N -1.452 114.240 115.700 -0.013 0.000 2.447 615 S HA -0.099 4.371 4.470 0.001 0.000 0.233 615 S C 1.634 176.209 174.600 -0.043 0.000 1.006 615 S CA 1.276 59.463 58.200 -0.022 0.000 0.957 615 S CB -0.543 62.646 63.200 -0.018 0.000 0.773 615 S HN 0.557 nan 8.310 nan 0.000 0.507 616 T N -2.495 112.028 114.554 -0.051 0.000 3.134 616 T HA 0.670 5.020 4.350 0.001 0.000 0.260 616 T C 1.564 176.106 174.700 -0.263 0.000 1.027 616 T CA 0.208 62.186 62.100 -0.203 0.000 0.913 616 T CB 0.333 69.080 68.868 -0.202 0.000 1.046 616 T HN 0.410 nan 8.240 nan 0.000 0.553 617 A N 1.955 124.713 122.820 -0.103 0.000 1.902 617 A HA -0.110 4.211 4.320 0.001 0.000 0.217 617 A C 2.349 179.908 177.584 -0.041 0.000 1.181 617 A CA 1.437 53.444 52.037 -0.049 0.000 0.623 617 A CB -0.578 18.414 19.000 -0.013 0.000 0.818 617 A HN 0.470 nan 8.150 nan 0.000 0.443 618 Q N -0.049 119.712 119.800 -0.065 0.000 2.084 618 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 618 Q C 2.249 178.217 176.000 -0.054 0.000 0.978 618 Q CA 1.820 57.592 55.803 -0.051 0.000 0.844 618 Q CB -0.833 27.875 28.738 -0.050 0.000 0.898 618 Q HN 0.633 nan 8.270 nan 0.000 0.426 619 A N 0.277 123.025 122.820 -0.121 0.000 1.969 619 A HA -0.221 4.099 4.320 0.001 0.000 0.218 619 A C 2.050 179.628 177.584 -0.010 0.000 1.169 619 A CA 1.571 53.577 52.037 -0.051 0.000 0.635 619 A CB -0.727 18.128 19.000 -0.242 0.000 0.810 619 A HN 0.497 nan 8.150 nan 0.000 0.445 620 H N -0.426 118.464 119.070 -0.299 0.000 2.389 620 H HA -0.067 4.489 4.556 0.001 0.000 0.299 620 H C 1.831 177.252 175.328 0.154 0.000 1.081 620 H CA 1.601 57.649 56.048 0.000 0.000 1.345 620 H CB 0.082 29.844 29.762 -0.000 0.000 1.393 620 H HN 0.428 nan 8.280 nan 0.000 0.520 621 E N 1.087 121.380 120.200 0.155 0.000 2.077 621 E HA -0.164 4.186 4.350 0.001 0.000 0.193 621 E C 2.301 178.966 176.600 0.109 0.000 0.989 621 E CA 0.672 57.157 56.400 0.142 0.000 0.800 621 E CB -0.142 29.578 29.700 0.033 0.000 0.746 621 E HN 0.465 nan 8.360 nan 0.000 0.452 622 K N 0.594 121.011 120.400 0.028 0.000 2.063 622 K HA -0.135 4.186 4.320 0.001 0.000 0.208 622 K C 2.070 178.718 176.600 0.081 0.000 1.048 622 K CA 1.318 57.584 56.287 -0.035 0.000 0.928 622 K CB -0.087 32.286 32.500 -0.212 0.000 0.713 622 K HN 0.046 nan 8.250 nan 0.000 0.442 623 A N 1.319 124.281 122.820 0.236 0.000 1.902 623 A HA -0.182 4.139 4.320 0.001 0.000 0.217 623 A C 1.830 179.555 177.584 0.235 0.000 1.181 623 A CA 1.697 53.965 52.037 0.385 0.000 0.623 623 A CB -0.472 18.779 19.000 0.418 0.000 0.818 623 A HN 0.485 nan 8.150 nan 0.000 0.443 624 E N -1.433 118.839 120.200 0.120 0.000 2.268 624 E HA -0.170 4.181 4.350 0.001 0.000 0.195 624 E C 1.076 177.698 176.600 0.035 0.000 0.995 624 E CA 0.994 57.441 56.400 0.079 0.000 0.836 624 E CB -0.098 29.669 29.700 0.111 0.000 0.763 624 E HN 0.812 nan 8.360 nan 0.000 0.491 625 H N -0.912 118.166 119.070 0.014 0.000 2.586 625 H HA 0.134 4.690 4.556 0.001 0.000 0.273 625 H C 0.344 175.674 175.328 0.004 0.000 0.997 625 H CA -0.106 55.943 56.048 0.001 0.000 1.177 625 H CB 0.499 30.260 29.762 -0.001 0.000 1.471 625 H HN -0.105 nan 8.280 nan 0.000 0.538 626 S N 0.478 116.253 115.700 0.125 0.000 2.593 626 S HA -0.113 4.357 4.470 0.001 0.000 0.300 626 S C 1.431 176.056 174.600 0.043 0.000 1.267 626 S CA 0.360 58.626 58.200 0.110 0.000 1.065 626 S CB 0.547 63.836 63.200 0.148 0.000 0.807 626 S HN 0.430 nan 8.310 nan 0.000 0.499 627 T N 6.027 120.625 114.554 0.073 0.000 2.684 627 T HA -0.120 4.230 4.350 0.001 0.000 0.267 627 T C 1.220 175.938 174.700 0.029 0.000 1.036 627 T CA 1.876 64.003 62.100 0.046 0.000 1.148 627 T CB -0.553 68.357 68.868 0.071 0.000 0.863 627 T HN 0.751 nan 8.240 nan 0.000 0.436 628 F N 1.567 121.486 119.950 -0.053 0.000 2.046 628 F HA -0.148 4.379 4.527 0.000 0.000 0.297 628 F C 2.245 177.941 175.800 -0.173 0.000 1.123 628 F CA 1.417 59.367 58.000 -0.082 0.000 1.199 628 F CB -0.334 38.641 39.000 -0.041 0.000 0.972 628 F HN -0.020 nan 8.300 nan 0.000 0.474 629 M N 0.031 119.389 119.600 -0.403 0.000 2.117 629 M HA -0.168 4.312 4.480 0.001 0.000 0.262 629 M C 2.416 178.517 176.300 -0.332 0.000 1.065 629 M CA 1.561 56.545 55.300 -0.527 0.000 1.114 629 M CB -1.512 30.717 32.600 -0.619 0.000 1.361 629 M HN 0.154 nan 8.290 nan 0.000 0.408 630 S N 0.785 116.348 115.700 -0.228 0.000 2.359 630 S HA -0.158 4.312 4.470 0.001 0.000 0.224 630 S C 1.493 175.982 174.600 -0.185 0.000 1.035 630 S CA 1.462 59.556 58.200 -0.176 0.000 1.018 630 S CB -0.332 62.787 63.200 -0.135 0.000 0.876 630 S HN 0.419 nan 8.310 nan 0.000 0.448 631 D N 1.004 121.288 120.400 -0.194 0.000 2.144 631 D HA -0.042 4.598 4.640 0.001 0.000 0.199 631 D C 1.879 178.059 176.300 -0.200 0.000 0.984 631 D CA 0.473 54.367 54.000 -0.176 0.000 0.834 631 D CB -0.442 40.276 40.800 -0.137 0.000 0.955 631 D HN 0.190 nan 8.370 nan 0.000 0.465 632 L N 0.477 121.514 121.223 -0.310 0.000 2.017 632 L HA -0.103 4.238 4.340 0.001 0.000 0.208 632 L C 2.120 178.950 176.870 -0.068 0.000 1.073 632 L CA 1.456 56.172 54.840 -0.206 0.000 0.745 632 L CB -0.486 41.314 42.059 -0.431 0.000 0.894 632 L HN 0.017 nan 8.230 nan 0.000 0.432 633 L N -0.605 120.531 121.223 -0.144 0.000 2.201 633 L HA -0.192 4.148 4.340 0.001 0.000 0.212 633 L C 2.500 179.252 176.870 -0.197 0.000 1.105 633 L CA 1.285 56.058 54.840 -0.112 0.000 0.775 633 L CB -0.549 41.453 42.059 -0.095 0.000 0.913 633 L HN 0.312 nan 8.230 nan 0.000 0.440 634 K N 0.214 120.446 120.400 -0.280 0.000 2.366 634 K HA -0.042 4.279 4.320 0.001 0.000 0.198 634 K C 1.192 177.283 176.600 -0.848 0.000 1.044 634 K CA 0.833 56.881 56.287 -0.399 0.000 0.973 634 K CB 0.135 32.494 32.500 -0.235 0.000 0.767 634 K HN 0.333 nan 8.250 nan 0.000 0.475 635 G N 0.899 109.221 108.800 -0.797 0.000 2.144 635 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 635 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 635 G C 0.574 175.389 174.900 -0.141 0.000 0.988 635 G CA 0.195 44.827 45.100 -0.780 0.000 0.659 635 G HN 0.320 nan 8.290 nan 0.000 0.522 636 R N -0.677 119.772 120.500 -0.086 0.000 2.276 636 R HA 0.369 4.710 4.340 0.001 0.000 0.196 636 R C 1.789 178.101 176.300 0.020 0.000 0.961 636 R CA 0.540 56.622 56.100 -0.030 0.000 1.024 636 R CB 0.048 30.307 30.300 -0.068 0.000 0.940 636 R HN 0.468 nan 8.270 nan 0.000 0.480 637 L N -1.592 119.665 121.223 0.057 0.000 2.674 637 L HA 0.545 4.886 4.340 0.001 0.000 0.182 637 L C 0.891 177.630 176.870 -0.218 0.000 1.867 637 L CA -0.512 54.288 54.840 -0.068 0.000 2.994 637 L CB 0.114 42.087 42.059 -0.144 0.000 2.945 637 L HN 0.113 nan 8.230 nan 0.000 0.729 638 G N -1.481 106.954 108.800 -0.608 0.000 2.548 638 G HA2 0.297 4.257 3.960 0.001 0.000 0.301 638 G HA3 0.297 4.257 3.960 0.001 0.000 0.301 638 G C -0.349 174.051 174.900 -0.834 0.000 1.349 638 G CA -0.022 44.526 45.100 -0.920 0.000 0.792 638 G HN 0.119 nan 8.290 nan 0.000 0.481 639 V N 0.801 120.417 119.914 -0.498 0.000 2.594 639 V HA -0.003 4.117 4.120 0.001 0.000 0.253 639 V C 2.971 179.040 176.094 -0.042 0.000 1.069 639 V CA 3.421 65.629 62.300 -0.155 0.000 1.082 639 V CB -0.671 31.142 31.823 -0.017 0.000 0.680 639 V HN 1.124 nan 8.190 nan 0.000 0.469 640 A N -0.335 122.440 122.820 -0.076 0.000 1.883 640 A HA -0.271 4.049 4.320 0.001 0.000 0.217 640 A C 1.995 179.583 177.584 0.006 0.000 1.186 640 A CA 2.207 54.227 52.037 -0.028 0.000 0.624 640 A CB -0.569 18.416 19.000 -0.024 0.000 0.822 640 A HN 0.615 nan 8.150 nan 0.000 0.444 641 E N -1.232 118.978 120.200 0.016 0.000 2.106 641 E HA -0.081 4.269 4.350 0.001 0.000 0.192 641 E C 1.629 178.355 176.600 0.209 0.000 0.984 641 E CA 1.092 57.582 56.400 0.150 0.000 0.806 641 E CB -0.382 29.415 29.700 0.162 0.000 0.750 641 E HN 0.653 nan 8.360 nan 0.000 0.458 642 F N 1.301 121.238 119.950 -0.021 0.000 2.134 642 F HA -0.213 4.314 4.527 0.001 0.000 0.299 642 F C 2.031 177.841 175.800 0.016 0.000 1.097 642 F CA 1.635 59.651 58.000 0.026 0.000 1.264 642 F CB -0.666 38.335 39.000 0.002 0.000 1.001 642 F HN -0.069 nan 8.300 nan 0.000 0.479 643 T N 1.250 115.705 114.554 -0.164 0.000 2.746 643 T HA -0.157 4.193 4.350 0.001 0.000 0.267 643 T C 2.080 176.625 174.700 -0.258 0.000 1.039 643 T CA 1.289 63.214 62.100 -0.293 0.000 1.142 643 T CB -0.186 68.598 68.868 -0.141 0.000 0.866 643 T HN 0.127 nan 8.240 nan 0.000 0.444 644 R N 0.818 121.252 120.500 -0.109 0.000 2.081 644 R HA 0.021 4.361 4.340 0.001 0.000 0.235 644 R C 2.392 178.651 176.300 -0.067 0.000 1.131 644 R CA 0.826 56.888 56.100 -0.063 0.000 0.960 644 R CB -1.308 28.994 30.300 0.004 0.000 0.856 644 R HN 0.348 nan 8.270 nan 0.000 0.436 645 L N 1.685 122.895 121.223 -0.022 0.000 2.012 645 L HA -0.179 4.162 4.340 0.001 0.000 0.210 645 L C 2.056 178.827 176.870 -0.165 0.000 1.073 645 L CA 1.865 56.723 54.840 0.029 0.000 0.748 645 L CB -0.471 41.717 42.059 0.216 0.000 0.891 645 L HN 0.057 nan 8.230 nan 0.000 0.431 646 Q N -0.163 119.392 119.800 -0.407 0.000 2.230 646 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 646 Q C 2.115 177.880 176.000 -0.392 0.000 0.963 646 Q CA 1.440 56.928 55.803 -0.524 0.000 0.866 646 Q CB -0.196 28.103 28.738 -0.730 0.000 0.931 646 Q HN 0.696 nan 8.270 nan 0.000 0.452 647 E N 0.395 120.408 120.200 -0.312 0.000 2.051 647 E HA -0.176 4.174 4.350 0.001 0.000 0.192 647 E C 2.037 178.622 176.600 -0.025 0.000 0.991 647 E CA 0.761 57.051 56.400 -0.183 0.000 0.799 647 E CB 0.128 29.758 29.700 -0.116 0.000 0.748 647 E HN 0.276 nan 8.360 nan 0.000 0.449 648 Q N 0.195 119.969 119.800 -0.044 0.000 2.084 648 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 648 Q C 2.201 178.072 176.000 -0.215 0.000 0.978 648 Q CA 1.390 57.200 55.803 0.011 0.000 0.844 648 Q CB -0.482 28.325 28.738 0.115 0.000 0.898 648 Q HN 0.258 nan 8.270 nan 0.000 0.426 649 A N 0.076 122.633 122.820 -0.438 0.000 1.908 649 A HA -0.193 4.127 4.320 0.001 0.000 0.218 649 A C 1.893 179.099 177.584 -0.631 0.000 1.181 649 A CA 1.407 52.821 52.037 -1.038 0.000 0.627 649 A CB -1.101 17.502 19.000 -0.663 0.000 0.818 649 A HN 0.553 nan 8.150 nan 0.000 0.445 650 W N 0.692 121.715 121.300 -0.460 0.000 2.338 650 W HA -0.168 4.492 4.660 0.000 0.000 0.304 650 W C 1.705 178.120 176.519 -0.173 0.000 1.212 650 W CA 1.937 59.125 57.345 -0.263 0.000 1.264 650 W CB -0.361 28.978 29.460 -0.201 0.000 1.142 650 W HN 0.266 nan 8.180 nan 0.000 0.512 651 L N -0.013 121.091 121.223 -0.199 0.000 2.027 651 L HA -0.195 4.146 4.340 0.001 0.000 0.206 651 L C 2.651 179.328 176.870 -0.321 0.000 1.074 651 L CA 1.954 56.599 54.840 -0.325 0.000 0.745 651 L CB -1.439 40.576 42.059 -0.074 0.000 0.898 651 L HN 0.154 nan 8.230 nan 0.000 0.433 652 F N -2.059 117.719 119.950 -0.286 0.000 2.259 652 F HA -0.111 4.416 4.527 0.001 0.000 0.298 652 F C 2.175 177.682 175.800 -0.489 0.000 1.088 652 F CA 0.584 58.275 58.000 -0.515 0.000 1.358 652 F CB -1.272 37.232 39.000 -0.826 0.000 1.040 652 F HN -0.103 nan 8.300 nan 0.000 0.505 653 Y N 1.505 121.568 120.300 -0.395 0.000 2.293 653 Y HA -0.125 4.426 4.550 0.001 0.000 0.291 653 Y C 2.666 178.449 175.900 -0.196 0.000 1.137 653 Y CA 1.943 59.922 58.100 -0.202 0.000 1.202 653 Y CB -0.923 37.439 38.460 -0.162 0.000 0.990 653 Y HN 0.110 nan 8.280 nan 0.000 0.537 654 T N -0.245 114.177 114.554 -0.220 0.000 2.684 654 T HA -0.270 4.080 4.350 0.001 0.000 0.267 654 T C 2.197 176.783 174.700 -0.190 0.000 1.036 654 T CA 1.490 63.425 62.100 -0.276 0.000 1.148 654 T CB -0.609 67.915 68.868 -0.573 0.000 0.863 654 T HN 0.450 nan 8.240 nan 0.000 0.436 655 A N 1.147 123.829 122.820 -0.230 0.000 1.898 655 A HA 0.016 4.336 4.320 0.001 0.000 0.216 655 A C 2.239 179.724 177.584 -0.165 0.000 1.181 655 A CA 1.260 53.175 52.037 -0.203 0.000 0.620 655 A CB -0.815 18.033 19.000 -0.254 0.000 0.819 655 A HN 0.411 nan 8.150 nan 0.000 0.442 656 L N 0.282 121.395 121.223 -0.183 0.000 2.042 656 L HA -0.186 4.154 4.340 0.001 0.000 0.210 656 L C 2.050 178.942 176.870 0.037 0.000 1.076 656 L CA 2.586 57.358 54.840 -0.114 0.000 0.749 656 L CB -0.690 41.265 42.059 -0.173 0.000 0.893 656 L HN 0.531 nan 8.230 nan 0.000 0.432 657 E N -1.228 119.019 120.200 0.078 0.000 2.208 657 E HA -0.198 4.152 4.350 0.001 0.000 0.193 657 E C 2.141 178.785 176.600 0.073 0.000 0.988 657 E CA 0.859 57.342 56.400 0.138 0.000 0.828 657 E CB -0.075 29.728 29.700 0.171 0.000 0.763 657 E HN 0.655 nan 8.360 nan 0.000 0.478 658 Q N 0.194 120.002 119.800 0.012 0.000 2.119 658 Q HA -0.125 4.215 4.340 0.001 0.000 0.201 658 Q C 2.218 178.225 176.000 0.011 0.000 0.972 658 Q CA 1.311 57.113 55.803 -0.002 0.000 0.847 658 Q CB -0.093 28.621 28.738 -0.040 0.000 0.903 658 Q HN 0.237 nan 8.270 nan 0.000 0.433 659 A N 0.249 123.071 122.820 0.004 0.000 1.897 659 A HA -0.104 4.217 4.320 0.001 0.000 0.215 659 A C 2.317 179.942 177.584 0.070 0.000 1.181 659 A CA 1.037 53.083 52.037 0.015 0.000 0.620 659 A CB -0.577 18.412 19.000 -0.020 0.000 0.821 659 A HN 0.195 nan 8.150 nan 0.000 0.443 660 V N 0.891 120.878 119.914 0.122 0.000 2.287 660 V HA -0.272 3.848 4.120 0.001 0.000 0.248 660 V C 2.148 178.311 176.094 0.116 0.000 1.053 660 V CA 2.357 64.759 62.300 0.170 0.000 1.027 660 V CB -0.840 31.143 31.823 0.267 0.000 0.646 660 V HN 0.496 nan 8.190 nan 0.000 0.447 661 D N 0.337 120.792 120.400 0.092 0.000 2.144 661 D HA -0.114 4.526 4.640 0.001 0.000 0.199 661 D C 2.219 178.553 176.300 0.055 0.000 0.984 661 D CA 1.640 55.681 54.000 0.068 0.000 0.834 661 D CB -0.313 40.519 40.800 0.053 0.000 0.955 661 D HN 0.458 nan 8.370 nan 0.000 0.465 662 A N 0.568 123.416 122.820 0.047 0.000 1.898 662 A HA -0.113 4.208 4.320 0.001 0.000 0.216 662 A C 2.537 180.150 177.584 0.049 0.000 1.181 662 A CA 1.102 53.160 52.037 0.036 0.000 0.620 662 A CB -0.702 18.311 19.000 0.021 0.000 0.819 662 A HN 0.138 nan 8.150 nan 0.000 0.442 663 V N 0.072 120.026 119.914 0.067 0.000 2.358 663 V HA -0.237 3.883 4.120 0.001 0.000 0.246 663 V C 2.644 178.808 176.094 0.117 0.000 1.047 663 V CA 2.191 64.547 62.300 0.095 0.000 1.035 663 V CB -0.795 31.100 31.823 0.120 0.000 0.658 663 V HN 0.644 nan 8.190 nan 0.000 0.452 664 R N 0.281 120.837 120.500 0.095 0.000 2.091 664 R HA -0.197 4.143 4.340 0.001 0.000 0.238 664 R C 2.244 178.581 176.300 0.062 0.000 1.136 664 R CA 1.759 57.903 56.100 0.073 0.000 0.959 664 R CB -0.429 29.906 30.300 0.058 0.000 0.856 664 R HN 0.499 nan 8.270 nan 0.000 0.437 665 A N 0.346 123.199 122.820 0.055 0.000 2.019 665 A HA -0.141 4.179 4.320 0.001 0.000 0.219 665 A C 2.021 179.633 177.584 0.047 0.000 1.164 665 A CA 1.743 53.806 52.037 0.043 0.000 0.644 665 A CB -0.448 18.573 19.000 0.035 0.000 0.805 665 A HN 0.582 nan 8.150 nan 0.000 0.449 666 S N -1.670 114.067 115.700 0.062 0.000 2.607 666 S HA 0.340 4.811 4.470 0.001 0.000 0.224 666 S C 1.387 176.041 174.600 0.091 0.000 0.969 666 S CA 1.079 59.319 58.200 0.068 0.000 0.927 666 S CB -0.484 62.755 63.200 0.064 0.000 0.772 666 S HN 1.941 nan 8.310 nan 0.000 0.533 667 G N 0.478 109.331 108.800 0.088 0.000 2.136 667 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 667 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 667 G C -0.265 174.693 174.900 0.097 0.000 0.989 667 G CA 0.145 45.287 45.100 0.070 0.000 0.682 667 G HN 0.639 nan 8.290 nan 0.000 0.522 668 F N 0.996 120.941 119.950 -0.009 0.000 2.410 668 F HA 0.570 5.097 4.527 0.000 0.000 0.349 668 F C 1.016 176.797 175.800 -0.032 0.000 1.117 668 F CA 0.108 58.099 58.000 -0.015 0.000 1.104 668 F CB 1.339 40.338 39.000 -0.003 0.000 1.122 668 F HN 1.319 nan 8.300 nan 0.000 0.483 669 A N 3.977 126.368 122.820 -0.715 0.000 2.783 669 A HA -0.292 4.029 4.320 0.001 0.000 0.292 669 A C 1.645 179.090 177.584 -0.231 0.000 1.495 669 A CA 1.429 53.167 52.037 -0.499 0.000 0.787 669 A CB -2.381 16.355 19.000 -0.439 0.000 1.017 669 A HN 0.931 nan 8.150 nan 0.000 0.516 670 E N 0.163 120.268 120.200 -0.157 0.000 2.070 670 E HA -0.268 4.082 4.350 0.001 0.000 0.197 670 E C 2.404 178.953 176.600 -0.085 0.000 1.004 670 E CA 1.840 58.191 56.400 -0.083 0.000 0.805 670 E CB -0.234 29.434 29.700 -0.054 0.000 0.744 670 E HN 1.235 nan 8.360 nan 0.000 0.451 671 S N 0.994 116.628 115.700 -0.111 0.000 2.399 671 S HA -0.167 4.303 4.470 0.001 0.000 0.231 671 S C 2.063 176.596 174.600 -0.112 0.000 1.022 671 S CA 0.865 59.007 58.200 -0.098 0.000 0.983 671 S CB -0.315 62.818 63.200 -0.112 0.000 0.803 671 S HN 0.165 nan 8.310 nan 0.000 0.480 672 L N 1.099 122.216 121.223 -0.177 0.000 2.093 672 L HA 0.283 4.624 4.340 0.001 0.000 0.208 672 L C 1.128 177.925 176.870 -0.122 0.000 1.085 672 L CA 1.358 56.066 54.840 -0.219 0.000 0.755 672 L CB -0.456 41.390 42.059 -0.354 0.000 0.904 672 L HN 0.365 nan 8.230 nan 0.000 0.435 673 L N 1.157 122.297 121.223 -0.138 0.000 2.533 673 L HA 0.105 4.445 4.340 0.001 0.000 0.239 673 L C -0.207 176.702 176.870 0.066 0.000 1.376 673 L CA -0.392 54.415 54.840 -0.055 0.000 1.240 673 L CB -1.070 40.959 42.059 -0.050 0.000 1.487 673 L HN 0.137 nan 8.230 nan 0.000 0.419 674 D N 2.436 122.908 120.400 0.121 0.000 2.401 674 D HA 0.065 4.705 4.640 0.001 0.000 0.254 674 D C -1.338 175.013 176.300 0.084 0.000 1.192 674 D CA -1.889 52.180 54.000 0.115 0.000 0.885 674 D CB 1.524 42.446 40.800 0.203 0.000 1.147 674 D HN 0.058 nan 8.370 nan 0.000 0.478 675 P HA -0.056 nan 4.420 nan 0.000 0.225 675 P C 0.932 178.254 177.300 0.037 0.000 1.148 675 P CA 0.758 63.889 63.100 0.052 0.000 0.779 675 P CB 0.079 31.810 31.700 0.051 0.000 0.780 676 A N -0.175 122.669 122.820 0.039 0.000 2.076 676 A HA -0.135 4.185 4.320 0.001 0.000 0.220 676 A C 2.087 179.691 177.584 0.032 0.000 1.160 676 A CA 1.154 53.208 52.037 0.028 0.000 0.653 676 A CB -1.541 17.470 19.000 0.018 0.000 0.801 676 A HN 0.185 nan 8.150 nan 0.000 0.455 677 L N -0.358 120.852 121.223 -0.022 0.000 2.376 677 L HA -0.062 4.278 4.340 0.001 0.000 0.219 677 L C 0.361 177.222 176.870 -0.016 0.000 1.133 677 L CA -0.098 54.698 54.840 -0.074 0.000 0.816 677 L CB -0.724 41.021 42.059 -0.522 0.000 0.933 677 L HN 0.387 nan 8.230 nan 0.000 0.449 678 N N 0.793 119.497 118.700 0.007 0.000 2.294 678 N HA -0.077 4.664 4.740 0.001 0.000 0.263 678 N C 0.747 176.305 175.510 0.080 0.000 1.281 678 N CA -0.129 52.981 53.050 0.101 0.000 0.846 678 N CB 0.519 39.058 38.487 0.086 0.000 1.061 678 N HN 0.140 nan 8.380 nan 0.000 0.478 679 R N 1.965 122.542 120.500 0.130 0.000 2.344 679 R HA 0.122 4.462 4.340 0.001 0.000 0.209 679 R C 1.541 177.847 176.300 0.009 0.000 0.886 679 R CA 0.101 56.171 56.100 -0.050 0.000 1.040 679 R CB -0.370 29.741 30.300 -0.315 0.000 1.114 679 R HN 0.589 nan 8.270 nan 0.000 0.547 680 A N 1.693 124.574 122.820 0.101 0.000 1.902 680 A HA -0.150 4.170 4.320 0.001 0.000 0.217 680 A C 1.824 179.555 177.584 0.245 0.000 1.181 680 A CA 1.294 53.417 52.037 0.144 0.000 0.623 680 A CB -0.120 18.923 19.000 0.072 0.000 0.818 680 A HN 0.086 nan 8.150 nan 0.000 0.443 681 E N -0.177 120.125 120.200 0.170 0.000 2.107 681 E HA -0.073 4.277 4.350 0.001 0.000 0.191 681 E C 2.218 178.883 176.600 0.107 0.000 0.982 681 E CA 1.105 57.606 56.400 0.167 0.000 0.809 681 E CB -0.574 29.197 29.700 0.118 0.000 0.756 681 E HN 0.396 nan 8.360 nan 0.000 0.459 682 V N 1.623 121.569 119.914 0.053 0.000 2.295 682 V HA -0.242 3.878 4.120 0.001 0.000 0.246 682 V C 2.552 178.647 176.094 0.002 0.000 1.049 682 V CA 1.381 63.685 62.300 0.006 0.000 1.024 682 V CB -0.536 31.251 31.823 -0.061 0.000 0.648 682 V HN 0.182 nan 8.190 nan 0.000 0.447 683 L N -0.027 121.207 121.223 0.018 0.000 2.083 683 L HA -0.174 4.167 4.340 0.001 0.000 0.209 683 L C 2.669 179.436 176.870 -0.172 0.000 1.083 683 L CA 1.571 56.362 54.840 -0.083 0.000 0.752 683 L CB -0.684 41.337 42.059 -0.063 0.000 0.899 683 L HN 0.363 nan 8.230 nan 0.000 0.433 684 A N -0.156 122.640 122.820 -0.041 0.000 1.933 684 A HA -0.190 4.130 4.320 0.001 0.000 0.218 684 A C 2.378 179.942 177.584 -0.033 0.000 1.175 684 A CA 1.362 53.331 52.037 -0.114 0.000 0.628 684 A CB -0.414 18.657 19.000 0.120 0.000 0.814 684 A HN 0.318 nan 8.150 nan 0.000 0.444 685 R N -0.411 120.087 120.500 -0.003 0.000 2.075 685 R HA -0.106 4.235 4.340 0.001 0.000 0.232 685 R C 1.543 177.814 176.300 -0.049 0.000 1.126 685 R CA 1.384 57.485 56.100 0.002 0.000 0.963 685 R CB -0.392 29.916 30.300 0.013 0.000 0.858 685 R HN 0.458 nan 8.270 nan 0.000 0.435 686 D N 0.893 121.236 120.400 -0.094 0.000 2.117 686 D HA -0.139 4.501 4.640 0.001 0.000 0.197 686 D C 1.973 178.149 176.300 -0.207 0.000 0.987 686 D CA 1.068 55.004 54.000 -0.107 0.000 0.829 686 D CB -0.156 40.583 40.800 -0.101 0.000 0.961 686 D HN 0.155 nan 8.370 nan 0.000 0.460 687 L N 0.791 121.762 121.223 -0.419 0.000 2.083 687 L HA -0.158 4.183 4.340 0.001 0.000 0.209 687 L C 1.921 178.535 176.870 -0.426 0.000 1.083 687 L CA 0.923 55.320 54.840 -0.738 0.000 0.752 687 L CB -0.207 40.834 42.059 -1.697 0.000 0.899 687 L HN -0.074 nan 8.230 nan 0.000 0.433 688 D N 0.171 120.528 120.400 -0.071 0.000 2.144 688 D HA -0.161 4.480 4.640 0.001 0.000 0.199 688 D C 2.178 178.501 176.300 0.040 0.000 0.984 688 D CA 1.170 55.260 54.000 0.150 0.000 0.834 688 D CB 0.014 40.903 40.800 0.148 0.000 0.955 688 D HN 0.303 nan 8.370 nan 0.000 0.465 689 K N 0.239 120.632 120.400 -0.012 0.000 2.025 689 K HA -0.004 4.317 4.320 0.001 0.000 0.207 689 K C 2.376 178.970 176.600 -0.009 0.000 1.049 689 K CA 0.424 56.709 56.287 -0.004 0.000 0.933 689 K CB -0.159 32.340 32.500 -0.002 0.000 0.714 689 K HN 0.091 nan 8.250 nan 0.000 0.438 690 L N 1.331 122.528 121.223 -0.044 0.000 2.079 690 L HA -0.225 4.115 4.340 0.001 0.000 0.210 690 L C 1.915 178.771 176.870 -0.024 0.000 1.081 690 L CA 1.119 55.939 54.840 -0.034 0.000 0.752 690 L CB -0.319 41.689 42.059 -0.085 0.000 0.896 690 L HN 0.283 nan 8.230 nan 0.000 0.433 691 N N -0.613 118.075 118.700 -0.021 0.000 2.373 691 N HA 0.011 4.751 4.740 0.001 0.000 0.181 691 N C 1.367 176.905 175.510 0.047 0.000 1.082 691 N CA 0.937 54.006 53.050 0.032 0.000 0.885 691 N CB 0.732 39.290 38.487 0.118 0.000 0.977 691 N HN 0.394 nan 8.380 nan 0.000 0.462 692 G N 1.096 109.919 108.800 0.039 0.000 2.187 692 G HA2 -0.252 3.708 3.960 0.001 0.000 0.261 692 G HA3 -0.252 3.708 3.960 0.001 0.000 0.261 692 G C -0.020 174.905 174.900 0.041 0.000 1.000 692 G CA 1.066 46.186 45.100 0.033 0.000 0.718 692 G HN 0.536 nan 8.290 nan 0.000 0.519 693 S N -2.020 113.724 115.700 0.074 0.000 2.578 693 S HA 0.620 5.091 4.470 0.001 0.000 0.272 693 S C 1.071 175.725 174.600 0.090 0.000 1.145 693 S CA 0.810 59.043 58.200 0.054 0.000 0.835 693 S CB 0.781 64.000 63.200 0.032 0.000 1.104 693 S HN 1.499 nan 8.310 nan 0.000 0.458 694 S N 1.201 116.878 115.700 -0.039 0.000 2.562 694 S HA 0.065 4.535 4.470 0.001 0.000 0.221 694 S C 1.207 175.491 174.600 -0.527 0.000 0.975 694 S CA 0.663 58.722 58.200 -0.236 0.000 0.918 694 S CB -0.173 62.892 63.200 -0.224 0.000 0.772 694 S HN 0.699 nan 8.310 nan 0.000 0.531 695 E N 1.714 121.761 120.200 -0.256 0.000 2.409 695 E HA -0.108 4.242 4.350 0.001 0.000 0.198 695 E C 1.521 177.989 176.600 -0.221 0.000 1.024 695 E CA 0.930 57.192 56.400 -0.231 0.000 0.861 695 E CB -0.269 29.375 29.700 -0.093 0.000 0.788 695 E HN 0.940 nan 8.360 nan 0.000 0.521 696 W N 0.380 121.610 121.300 -0.118 0.000 2.364 696 W HA -0.141 4.520 4.660 0.001 0.000 0.281 696 W C 1.336 177.767 176.519 -0.147 0.000 1.219 696 W CA 0.332 57.597 57.345 -0.132 0.000 1.220 696 W CB -1.012 28.346 29.460 -0.170 0.000 1.127 696 W HN -0.012 nan 8.180 nan 0.000 0.556 697 R N 0.816 120.735 120.500 -0.968 0.000 2.152 697 R HA -0.083 4.257 4.340 0.001 0.000 0.232 697 R C 2.210 178.341 176.300 -0.282 0.000 1.117 697 R CA 1.652 57.276 56.100 -0.794 0.000 0.981 697 R CB -0.362 29.366 30.300 -0.954 0.000 0.870 697 R HN 0.022 nan 8.270 nan 0.000 0.451 698 S N -0.235 115.337 115.700 -0.213 0.000 2.593 698 S HA 0.137 4.607 4.470 0.001 0.000 0.217 698 S C 1.204 175.783 174.600 -0.034 0.000 0.966 698 S CA 0.256 58.395 58.200 -0.101 0.000 0.914 698 S CB 0.283 63.423 63.200 -0.099 0.000 0.776 698 S HN 0.237 nan 8.310 nan 0.000 0.523 699 R N 0.028 120.528 120.500 -0.000 0.000 2.412 699 R HA 0.357 4.697 4.340 0.001 0.000 0.212 699 R C 0.693 177.038 176.300 0.074 0.000 0.878 699 R CA -0.171 55.953 56.100 0.040 0.000 1.022 699 R CB -0.114 30.219 30.300 0.056 0.000 1.265 699 R HN 0.344 nan 8.270 nan 0.000 0.620 700 I N 2.025 122.667 120.570 0.120 0.000 2.692 700 I HA -0.017 4.153 4.170 0.001 0.000 0.284 700 I C -0.495 175.702 176.117 0.133 0.000 1.159 700 I CA 1.008 62.407 61.300 0.164 0.000 1.423 700 I CB 0.830 39.011 38.000 0.301 0.000 1.380 700 I HN -0.066 nan 8.210 nan 0.000 0.580 701 T N 5.786 120.408 114.554 0.113 0.000 2.956 701 T HA 0.600 4.950 4.350 0.001 0.000 0.312 701 T C -0.780 173.971 174.700 0.086 0.000 1.151 701 T CA -0.376 61.779 62.100 0.092 0.000 1.024 701 T CB 1.144 70.049 68.868 0.062 0.000 1.140 701 T HN 0.775 nan 8.240 nan 0.000 0.473 702 A N 3.105 125.971 122.820 0.077 0.000 2.488 702 A HA 0.567 4.887 4.320 0.001 0.000 0.249 702 A C 0.896 178.513 177.584 0.055 0.000 1.083 702 A CA 0.008 52.085 52.037 0.067 0.000 0.768 702 A CB -0.222 18.807 19.000 0.048 0.000 1.017 702 A HN 1.170 nan 8.150 nan 0.000 0.496 703 S N 2.696 118.431 115.700 0.059 0.000 2.600 703 S HA 0.336 4.807 4.470 0.001 0.000 0.265 703 S C -1.848 172.781 174.600 0.049 0.000 1.325 703 S CA -0.698 57.530 58.200 0.047 0.000 1.002 703 S CB 0.386 63.611 63.200 0.042 0.000 0.921 703 S HN 0.445 nan 8.310 nan 0.000 0.554 704 P HA -0.046 nan 4.420 nan 0.000 0.216 704 P C 1.531 178.868 177.300 0.061 0.000 1.150 704 P CA 1.882 65.009 63.100 0.045 0.000 0.837 704 P CB -0.262 31.460 31.700 0.038 0.000 0.786 705 A N -0.681 122.179 122.820 0.066 0.000 1.902 705 A HA -0.142 4.178 4.320 0.001 0.000 0.217 705 A C 2.312 179.963 177.584 0.112 0.000 1.181 705 A CA 1.723 53.814 52.037 0.089 0.000 0.623 705 A CB -1.650 17.388 19.000 0.064 0.000 0.818 705 A HN 0.049 nan 8.150 nan 0.000 0.443 706 V N 0.135 120.113 119.914 0.107 0.000 2.427 706 V HA -0.228 3.892 4.120 0.001 0.000 0.248 706 V C 2.375 178.499 176.094 0.050 0.000 1.051 706 V CA 1.747 64.121 62.300 0.123 0.000 1.048 706 V CB -0.662 31.251 31.823 0.151 0.000 0.666 706 V HN 0.562 nan 8.190 nan 0.000 0.456 707 I N 0.231 120.825 120.570 0.040 0.000 2.163 707 I HA -0.262 3.908 4.170 0.001 0.000 0.243 707 I C 2.296 178.412 176.117 -0.001 0.000 1.085 707 I CA 1.733 63.040 61.300 0.012 0.000 1.347 707 I CB -0.460 37.554 38.000 0.023 0.000 1.044 707 I HN 0.318 nan 8.210 nan 0.000 0.408 708 D N -0.145 120.279 120.400 0.040 0.000 2.117 708 D HA -0.216 4.424 4.640 0.001 0.000 0.197 708 D C 1.975 178.196 176.300 -0.131 0.000 0.987 708 D CA 1.221 55.258 54.000 0.062 0.000 0.829 708 D CB -0.352 40.575 40.800 0.212 0.000 0.961 708 D HN 0.294 nan 8.370 nan 0.000 0.460 709 Y N 1.807 121.848 120.300 -0.433 0.000 2.163 709 Y HA -0.155 4.395 4.550 0.001 0.000 0.288 709 Y C 2.280 177.821 175.900 -0.600 0.000 1.136 709 Y CA 0.527 58.077 58.100 -0.917 0.000 1.147 709 Y CB -0.672 37.411 38.460 -0.628 0.000 0.987 709 Y HN -0.209 nan 8.280 nan 0.000 0.509 710 V N 1.143 120.893 119.914 -0.272 0.000 2.343 710 V HA -0.327 3.794 4.120 0.001 0.000 0.247 710 V C 2.238 178.206 176.094 -0.209 0.000 1.051 710 V CA 2.064 64.202 62.300 -0.271 0.000 1.036 710 V CB -0.722 30.993 31.823 -0.179 0.000 0.654 710 V HN 0.385 nan 8.190 nan 0.000 0.451 711 N N 0.195 118.805 118.700 -0.150 0.000 2.104 711 N HA -0.195 4.545 4.740 0.001 0.000 0.190 711 N C 1.968 177.412 175.510 -0.110 0.000 1.024 711 N CA 1.501 54.492 53.050 -0.098 0.000 0.853 711 N CB -0.466 37.995 38.487 -0.043 0.000 1.008 711 N HN 0.355 nan 8.380 nan 0.000 0.424 712 R N 1.166 121.564 120.500 -0.170 0.000 2.075 712 R HA 0.108 4.448 4.340 0.001 0.000 0.232 712 R C 2.122 178.308 176.300 -0.188 0.000 1.126 712 R CA 0.951 56.971 56.100 -0.133 0.000 0.963 712 R CB -0.781 29.424 30.300 -0.158 0.000 0.858 712 R HN 0.220 nan 8.270 nan 0.000 0.435 713 L N 0.257 121.297 121.223 -0.305 0.000 2.083 713 L HA -0.146 4.195 4.340 0.001 0.000 0.209 713 L C 2.249 179.008 176.870 -0.185 0.000 1.083 713 L CA 1.771 56.420 54.840 -0.317 0.000 0.752 713 L CB -0.439 41.383 42.059 -0.395 0.000 0.899 713 L HN 0.330 nan 8.230 nan 0.000 0.433 714 E N -0.196 119.912 120.200 -0.154 0.000 2.150 714 E HA -0.201 4.149 4.350 0.001 0.000 0.193 714 E C 2.050 178.610 176.600 -0.067 0.000 0.985 714 E CA 0.852 57.192 56.400 -0.100 0.000 0.814 714 E CB 0.036 29.681 29.700 -0.091 0.000 0.752 714 E HN 0.529 nan 8.360 nan 0.000 0.466 715 E N 0.685 120.849 120.200 -0.060 0.000 2.051 715 E HA -0.172 4.179 4.350 0.001 0.000 0.192 715 E C 2.153 178.742 176.600 -0.020 0.000 0.991 715 E CA 0.809 57.193 56.400 -0.026 0.000 0.799 715 E CB -0.084 29.614 29.700 -0.002 0.000 0.748 715 E HN 0.266 nan 8.360 nan 0.000 0.449 716 I N 0.911 121.461 120.570 -0.034 0.000 2.264 716 I HA -0.298 3.872 4.170 0.001 0.000 0.248 716 I C 2.769 178.874 176.117 -0.019 0.000 1.111 716 I CA 1.033 62.322 61.300 -0.017 0.000 1.382 716 I CB -0.262 37.714 38.000 -0.041 0.000 1.060 716 I HN 0.068 nan 8.210 nan 0.000 0.418 717 R N 0.974 121.452 120.500 -0.037 0.000 2.070 717 R HA -0.201 4.140 4.340 0.001 0.000 0.233 717 R C 1.832 178.122 176.300 -0.017 0.000 1.137 717 R CA 2.145 58.230 56.100 -0.025 0.000 0.945 717 R CB -0.194 30.084 30.300 -0.038 0.000 0.845 717 R HN 0.278 nan 8.270 nan 0.000 0.430 718 D N 0.231 120.618 120.400 -0.021 0.000 2.144 718 D HA -0.098 4.542 4.640 0.001 0.000 0.200 718 D C 1.246 177.539 176.300 -0.012 0.000 0.978 718 D CA 0.956 54.947 54.000 -0.016 0.000 0.833 718 D CB -0.296 40.494 40.800 -0.017 0.000 0.961 718 D HN 0.251 nan 8.370 nan 0.000 0.470 719 N N 0.054 118.747 118.700 -0.011 0.000 2.467 719 N HA -0.033 4.707 4.740 0.001 0.000 0.184 719 N C 0.205 175.704 175.510 -0.018 0.000 1.106 719 N CA 0.112 53.155 53.050 -0.011 0.000 0.892 719 N CB 0.594 39.080 38.487 -0.002 0.000 0.969 719 N HN -0.137 nan 8.380 nan 0.000 0.454 720 V N 1.232 121.136 119.914 -0.017 0.000 5.820 720 V HA -0.228 3.892 4.120 0.001 0.000 0.300 720 V C -0.089 175.971 176.094 -0.057 0.000 0.585 720 V CA 0.571 62.856 62.300 -0.025 0.000 0.629 720 V CB -1.732 30.079 31.823 -0.020 0.000 0.291 720 V HN 0.326 nan 8.190 nan 0.000 0.887 721 D N 1.246 121.624 120.400 -0.037 0.000 2.453 721 D HA 0.448 5.089 4.640 0.001 0.000 0.223 721 D C 1.342 177.584 176.300 -0.097 0.000 1.183 721 D CA 0.733 54.709 54.000 -0.040 0.000 0.933 721 D CB 1.092 41.930 40.800 0.063 0.000 1.038 721 D HN 0.373 nan 8.370 nan 0.000 0.513 722 G N 4.249 112.854 108.800 -0.324 0.000 2.453 722 G HA2 -0.188 3.773 3.960 0.001 0.000 0.215 722 G HA3 -0.188 3.773 3.960 0.001 0.000 0.215 722 G C -0.737 174.016 174.900 -0.244 0.000 1.201 722 G CA 0.323 45.115 45.100 -0.512 0.000 0.784 722 G HN 0.424 nan 8.290 nan 0.000 0.545 723 P HA -0.135 nan 4.420 nan 0.000 0.216 723 P C 2.197 179.521 177.300 0.041 0.000 1.154 723 P CA 2.272 65.396 63.100 0.040 0.000 0.865 723 P CB -0.176 31.571 31.700 0.078 0.000 0.789 724 A N -0.320 122.498 122.820 -0.003 0.000 1.898 724 A HA -0.161 4.159 4.320 0.001 0.000 0.216 724 A C 2.165 179.857 177.584 0.180 0.000 1.181 724 A CA 1.219 53.253 52.037 -0.005 0.000 0.620 724 A CB -1.671 17.344 19.000 0.025 0.000 0.819 724 A HN 0.137 nan 8.150 nan 0.000 0.442 725 L N 0.359 121.676 121.223 0.156 0.000 2.012 725 L HA -0.143 4.198 4.340 0.001 0.000 0.210 725 L C 2.411 179.457 176.870 0.294 0.000 1.073 725 L CA 2.252 57.219 54.840 0.211 0.000 0.748 725 L CB -0.920 41.233 42.059 0.156 0.000 0.891 725 L HN 0.261 nan 8.230 nan 0.000 0.431 726 V N 0.705 120.773 119.914 0.255 0.000 2.392 726 V HA -0.288 3.832 4.120 0.001 0.000 0.249 726 V C 3.019 179.300 176.094 0.311 0.000 1.059 726 V CA 1.573 64.034 62.300 0.267 0.000 1.051 726 V CB -1.151 30.803 31.823 0.218 0.000 0.658 726 V HN 0.611 nan 8.190 nan 0.000 0.455 727 A N -1.059 121.893 122.820 0.219 0.000 1.883 727 A HA -0.281 4.039 4.320 0.001 0.000 0.217 727 A C 2.147 179.854 177.584 0.206 0.000 1.186 727 A CA 1.995 54.135 52.037 0.171 0.000 0.624 727 A CB -0.833 18.181 19.000 0.022 0.000 0.822 727 A HN 0.667 nan 8.150 nan 0.000 0.444 728 H N -2.022 117.167 119.070 0.198 0.000 2.423 728 H HA -0.124 4.433 4.556 0.001 0.000 0.297 728 H C 2.084 177.509 175.328 0.162 0.000 1.075 728 H CA 1.611 57.745 56.048 0.144 0.000 1.342 728 H CB -0.245 29.584 29.762 0.113 0.000 1.395 728 H HN 0.701 nan 8.280 nan 0.000 0.530 729 H N 0.188 119.456 119.070 0.330 0.000 2.357 729 H HA -0.171 4.386 4.556 0.000 0.000 0.301 729 H C 2.200 177.793 175.328 0.442 0.000 1.082 729 H CA 1.674 57.985 56.048 0.439 0.000 1.342 729 H CB -0.207 29.855 29.762 0.501 0.000 1.389 729 H HN 0.348 nan 8.280 nan 0.000 0.511 730 Y N 1.241 121.819 120.300 0.464 0.000 2.114 730 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 730 Y C 2.565 178.555 175.900 0.150 0.000 1.143 730 Y CA 1.789 60.114 58.100 0.376 0.000 1.135 730 Y CB -0.710 37.955 38.460 0.341 0.000 0.980 730 Y HN -0.048 nan 8.280 nan 0.000 0.499 731 V N 1.188 121.078 119.914 -0.040 0.000 2.332 731 V HA -0.299 3.821 4.120 0.001 0.000 0.248 731 V C 2.539 178.427 176.094 -0.342 0.000 1.055 731 V CA 2.219 64.318 62.300 -0.335 0.000 1.038 731 V CB -0.590 31.013 31.823 -0.367 0.000 0.651 731 V HN 0.349 nan 8.190 nan 0.000 0.450 732 R N -1.145 119.207 120.500 -0.247 0.000 2.052 732 R HA 0.013 4.354 4.340 0.001 0.000 0.224 732 R C 2.213 178.420 176.300 -0.154 0.000 1.149 732 R CA 1.441 57.405 56.100 -0.228 0.000 0.962 732 R CB -1.024 29.016 30.300 -0.433 0.000 0.856 732 R HN 0.535 nan 8.270 nan 0.000 0.433 733 Y N 0.727 120.999 120.300 -0.047 0.000 2.263 733 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 733 Y C 2.188 177.930 175.900 -0.262 0.000 1.130 733 Y CA 0.552 58.577 58.100 -0.124 0.000 1.179 733 Y CB -0.592 37.695 38.460 -0.288 0.000 0.998 733 Y HN -0.048 nan 8.280 nan 0.000 0.532 734 L N -0.113 120.973 121.223 -0.228 0.000 2.141 734 L HA 0.009 4.350 4.340 0.001 0.000 0.209 734 L C 2.365 179.137 176.870 -0.163 0.000 1.094 734 L CA 1.903 56.550 54.840 -0.321 0.000 0.763 734 L CB -1.152 40.687 42.059 -0.368 0.000 0.908 734 L HN 0.204 nan 8.230 nan 0.000 0.437 735 G N -1.166 107.563 108.800 -0.119 0.000 2.418 735 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 735 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 735 G C 1.258 176.242 174.900 0.140 0.000 1.158 735 G CA 0.795 45.920 45.100 0.042 0.000 0.771 735 G HN 0.388 nan 8.290 nan 0.000 0.545 736 D N 0.680 121.179 120.400 0.164 0.000 2.117 736 D HA -0.077 4.563 4.640 0.001 0.000 0.197 736 D C 2.609 179.042 176.300 0.220 0.000 0.987 736 D CA 0.571 54.726 54.000 0.257 0.000 0.829 736 D CB -0.300 40.661 40.800 0.268 0.000 0.961 736 D HN 0.305 nan 8.370 nan 0.000 0.460 737 L N 0.431 121.666 121.223 0.020 0.000 2.141 737 L HA -0.104 4.237 4.340 0.001 0.000 0.209 737 L C 2.374 179.248 176.870 0.006 0.000 1.094 737 L CA 0.840 55.619 54.840 -0.103 0.000 0.763 737 L CB -0.105 41.771 42.059 -0.304 0.000 0.908 737 L HN -0.077 nan 8.230 nan 0.000 0.437 738 S N -0.904 114.815 115.700 0.032 0.000 2.441 738 S HA 0.068 4.538 4.470 0.001 0.000 0.224 738 S C 1.708 176.366 174.600 0.096 0.000 1.043 738 S CA 0.901 59.132 58.200 0.051 0.000 0.948 738 S CB 0.355 63.575 63.200 0.033 0.000 0.810 738 S HN 0.531 nan 8.310 nan 0.000 0.504 739 G N 0.225 109.114 108.800 0.149 0.000 3.079 739 G HA2 0.332 4.293 3.960 0.001 0.000 0.233 739 G HA3 0.332 4.293 3.960 0.001 0.000 0.233 739 G C 1.184 176.199 174.900 0.192 0.000 1.062 739 G CA 0.426 45.630 45.100 0.174 0.000 0.809 739 G HN 0.477 nan 8.290 nan 0.000 0.535 740 G N 1.587 110.544 108.800 0.261 0.000 2.422 740 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 740 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 740 G C 1.790 176.769 174.900 0.132 0.000 1.146 740 G CA 1.468 46.798 45.100 0.383 0.000 0.769 740 G HN 0.487 nan 8.290 nan 0.000 0.547 741 Q N 0.918 120.787 119.800 0.115 0.000 2.170 741 Q HA -0.037 4.303 4.340 0.001 0.000 0.203 741 Q C 2.430 178.404 176.000 -0.043 0.000 0.976 741 Q CA 1.628 57.454 55.803 0.039 0.000 0.858 741 Q CB -1.203 27.575 28.738 0.066 0.000 0.907 741 Q HN 0.338 nan 8.270 nan 0.000 0.433 742 V N 1.696 121.598 119.914 -0.019 0.000 2.295 742 V HA -0.234 3.886 4.120 0.001 0.000 0.246 742 V C 2.626 178.652 176.094 -0.113 0.000 1.049 742 V CA 1.726 64.001 62.300 -0.043 0.000 1.024 742 V CB -0.566 31.261 31.823 0.007 0.000 0.648 742 V HN 0.233 nan 8.190 nan 0.000 0.447 743 I N 0.527 121.007 120.570 -0.149 0.000 2.179 743 I HA -0.252 3.919 4.170 0.001 0.000 0.242 743 I C 2.713 178.563 176.117 -0.446 0.000 1.088 743 I CA 1.558 62.707 61.300 -0.250 0.000 1.357 743 I CB -0.680 37.202 38.000 -0.196 0.000 1.051 743 I HN 0.288 nan 8.210 nan 0.000 0.409 744 A N 0.759 123.193 122.820 -0.643 0.000 1.883 744 A HA -0.269 4.051 4.320 0.001 0.000 0.217 744 A C 2.472 179.891 177.584 -0.274 0.000 1.186 744 A CA 1.948 53.692 52.037 -0.488 0.000 0.624 744 A CB -0.716 18.109 19.000 -0.291 0.000 0.822 744 A HN 0.359 nan 8.150 nan 0.000 0.444 745 R N -1.308 119.068 120.500 -0.208 0.000 2.096 745 R HA -0.114 4.227 4.340 0.001 0.000 0.235 745 R C 1.975 178.139 176.300 -0.226 0.000 1.127 745 R CA 1.657 57.652 56.100 -0.175 0.000 0.968 745 R CB -0.243 29.979 30.300 -0.130 0.000 0.861 745 R HN 0.419 nan 8.270 nan 0.000 0.440 746 M N -0.150 119.316 119.600 -0.223 0.000 2.175 746 M HA -0.125 4.355 4.480 0.001 0.000 0.264 746 M C 2.089 178.221 176.300 -0.279 0.000 1.063 746 M CA 1.309 56.472 55.300 -0.227 0.000 1.119 746 M CB -0.624 31.918 32.600 -0.097 0.000 1.377 746 M HN 0.164 nan 8.290 nan 0.000 0.415 747 M N -0.080 119.345 119.600 -0.291 0.000 2.175 747 M HA -0.150 4.330 4.480 0.001 0.000 0.264 747 M C 2.056 178.216 176.300 -0.234 0.000 1.063 747 M CA 1.542 56.664 55.300 -0.297 0.000 1.119 747 M CB -1.377 30.864 32.600 -0.600 0.000 1.377 747 M HN 0.365 nan 8.290 nan 0.000 0.415 748 Q N -0.394 119.270 119.800 -0.227 0.000 2.020 748 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 748 Q C 2.254 178.126 176.000 -0.213 0.000 0.982 748 Q CA 1.577 57.277 55.803 -0.172 0.000 0.838 748 Q CB -0.286 28.366 28.738 -0.144 0.000 0.899 748 Q HN 0.469 nan 8.270 nan 0.000 0.423 749 R N 0.021 120.333 120.500 -0.312 0.000 2.082 749 R HA -0.192 4.148 4.340 0.001 0.000 0.234 749 R C 1.985 178.004 176.300 -0.469 0.000 1.136 749 R CA 1.763 57.612 56.100 -0.418 0.000 0.935 749 R CB -0.160 29.776 30.300 -0.606 0.000 0.842 749 R HN 0.403 nan 8.270 nan 0.000 0.430 750 H N -1.608 117.215 119.070 -0.412 0.000 2.448 750 H HA -0.023 4.533 4.556 0.001 0.000 0.292 750 H C 0.879 175.907 175.328 -0.501 0.000 1.035 750 H CA 1.226 56.922 56.048 -0.586 0.000 1.349 750 H CB 0.202 29.345 29.762 -1.032 0.000 1.425 750 H HN 0.437 nan 8.280 nan 0.000 0.539 751 Y N -1.104 119.196 120.300 0.001 0.000 2.527 751 Y HA 0.297 4.847 4.550 0.001 0.000 0.247 751 Y C 1.596 177.471 175.900 -0.042 0.000 1.138 751 Y CA -0.013 58.073 58.100 -0.022 0.000 1.228 751 Y CB 1.145 39.581 38.460 -0.040 0.000 1.252 751 Y HN 0.167 nan 8.280 nan 0.000 0.531 752 G N 1.425 110.239 108.800 0.024 0.000 2.198 752 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 752 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 752 G C -0.030 174.875 174.900 0.008 0.000 1.025 752 G CA 0.220 45.321 45.100 0.001 0.000 0.769 752 G HN 0.137 nan 8.290 nan 0.000 0.507 753 V N 1.022 120.936 119.914 0.000 0.000 2.585 753 V HA 0.163 4.283 4.120 0.001 0.000 0.296 753 V C 1.065 177.151 176.094 -0.014 0.000 1.035 753 V CA -0.277 62.023 62.300 -0.001 0.000 1.084 753 V CB 1.375 33.165 31.823 -0.055 0.000 0.953 753 V HN 0.452 nan 8.190 nan 0.000 0.483 754 D N 6.028 126.433 120.400 0.009 0.000 2.382 754 D HA 0.113 4.753 4.640 0.001 0.000 0.245 754 D C -1.586 174.718 176.300 0.007 0.000 1.120 754 D CA -1.466 52.535 54.000 0.002 0.000 0.890 754 D CB 2.071 42.876 40.800 0.008 0.000 1.201 754 D HN 0.250 nan 8.370 nan 0.000 0.433 755 P HA -0.176 nan 4.420 nan 0.000 0.217 755 P C 1.074 178.378 177.300 0.007 0.000 1.148 755 P CA 1.202 64.300 63.100 -0.004 0.000 0.828 755 P CB 0.011 31.694 31.700 -0.028 0.000 0.783 756 E N -0.049 120.151 120.200 -0.001 0.000 2.333 756 E HA -0.126 4.224 4.350 0.001 0.000 0.198 756 E C 1.244 177.858 176.600 0.023 0.000 1.007 756 E CA 1.165 57.564 56.400 -0.001 0.000 0.845 756 E CB -0.580 29.116 29.700 -0.006 0.000 0.766 756 E HN 0.147 nan 8.360 nan 0.000 0.507 757 A N 0.810 123.662 122.820 0.053 0.000 2.500 757 A HA 0.325 4.646 4.320 0.001 0.000 0.267 757 A C 1.147 178.837 177.584 0.177 0.000 1.290 757 A CA -0.382 51.706 52.037 0.086 0.000 0.928 757 A CB 0.146 19.203 19.000 0.094 0.000 1.066 757 A HN 0.251 nan 8.150 nan 0.000 0.516 758 L N -1.128 120.199 121.223 0.173 0.000 3.168 758 L HA 0.231 4.572 4.340 0.001 0.000 0.277 758 L C 1.973 178.988 176.870 0.243 0.000 1.245 758 L CA 0.194 55.219 54.840 0.309 0.000 1.035 758 L CB 0.518 42.729 42.059 0.253 0.000 1.399 758 L HN 0.400 nan 8.230 nan 0.000 0.580 759 G N 0.520 109.388 108.800 0.114 0.000 2.450 759 G HA2 -0.341 3.619 3.960 0.001 0.000 0.220 759 G HA3 -0.341 3.619 3.960 0.001 0.000 0.220 759 G C 1.353 176.226 174.900 -0.045 0.000 1.130 759 G CA 0.558 45.681 45.100 0.040 0.000 0.760 759 G HN 0.414 nan 8.290 nan 0.000 0.557 760 F N 0.756 120.561 119.950 -0.243 0.000 2.192 760 F HA -0.137 4.390 4.527 0.000 0.000 0.301 760 F C 1.997 177.419 175.800 -0.630 0.000 1.079 760 F CA 1.199 58.893 58.000 -0.510 0.000 1.303 760 F CB -0.103 38.499 39.000 -0.662 0.000 1.024 760 F HN 0.254 nan 8.300 nan 0.000 0.494 761 Y N -1.742 118.474 120.300 -0.141 0.000 2.490 761 Y HA 0.043 4.594 4.550 0.001 0.000 0.281 761 Y C 0.804 176.614 175.900 -0.150 0.000 1.174 761 Y CA 0.382 58.392 58.100 -0.151 0.000 1.295 761 Y CB -0.413 38.113 38.460 0.110 0.000 1.062 761 Y HN 0.038 nan 8.280 nan 0.000 0.522 762 H N -0.388 118.533 119.070 -0.247 0.000 2.505 762 H HA 0.250 4.807 4.556 0.000 0.000 0.338 762 H C -1.688 173.408 175.328 -0.387 0.000 1.057 762 H CA -0.953 54.998 56.048 -0.162 0.000 1.202 762 H CB 0.688 30.409 29.762 -0.070 0.000 1.466 762 H HN -0.047 nan 8.280 nan 0.000 0.499 763 F N 4.757 124.323 119.950 -0.641 0.000 2.334 763 F HA 0.123 4.650 4.527 0.000 0.000 0.367 763 F C 0.663 176.096 175.800 -0.612 0.000 1.115 763 F CA -0.773 56.917 58.000 -0.517 0.000 1.116 763 F CB 0.868 39.612 39.000 -0.426 0.000 1.230 763 F HN 0.513 nan 8.300 nan 0.000 0.484 764 E N 1.519 121.566 120.200 -0.255 0.000 2.376 764 E HA 0.389 4.739 4.350 0.001 0.000 0.266 764 E C 1.039 177.611 176.600 -0.048 0.000 1.009 764 E CA 0.354 56.708 56.400 -0.076 0.000 0.902 764 E CB 0.892 30.639 29.700 0.078 0.000 0.972 764 E HN 0.878 nan 8.360 nan 0.000 0.439 765 G N 3.357 112.144 108.800 -0.021 0.000 2.217 765 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 765 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 765 G C 0.262 175.140 174.900 -0.036 0.000 0.990 765 G CA 0.085 45.179 45.100 -0.010 0.000 0.627 765 G HN 0.593 nan 8.290 nan 0.000 0.522 766 I N 1.747 122.258 120.570 -0.099 0.000 2.377 766 I HA 0.516 4.687 4.170 0.001 0.000 0.282 766 I C 1.407 177.478 176.117 -0.076 0.000 1.091 766 I CA 0.132 61.350 61.300 -0.135 0.000 1.207 766 I CB 1.084 38.874 38.000 -0.350 0.000 1.429 766 I HN 0.173 nan 8.210 nan 0.000 0.491 767 A N 5.424 128.236 122.820 -0.013 0.000 2.147 767 A HA 0.139 4.459 4.320 0.001 0.000 0.211 767 A C 1.022 178.621 177.584 0.024 0.000 1.160 767 A CA 0.505 52.550 52.037 0.014 0.000 0.781 767 A CB 0.101 19.119 19.000 0.029 0.000 0.842 767 A HN 0.548 nan 8.150 nan 0.000 0.475 768 K N 1.217 121.637 120.400 0.035 0.000 2.484 768 K HA 0.353 4.674 4.320 0.001 0.000 0.226 768 K C 0.000 176.639 176.600 0.065 0.000 1.031 768 K CA -0.497 55.820 56.287 0.050 0.000 1.026 768 K CB 0.990 33.527 32.500 0.061 0.000 1.412 768 K HN 0.076 nan 8.250 nan 0.000 0.492 769 L N 1.824 123.071 121.223 0.039 0.000 2.027 769 L HA -0.162 4.179 4.340 0.001 0.000 0.206 769 L C 2.317 179.229 176.870 0.070 0.000 1.074 769 L CA 1.797 56.656 54.840 0.032 0.000 0.745 769 L CB -0.619 41.447 42.059 0.010 0.000 0.898 769 L HN 0.598 nan 8.230 nan 0.000 0.433 770 K N 0.116 120.551 120.400 0.058 0.000 2.057 770 K HA -0.130 4.191 4.320 0.001 0.000 0.206 770 K C 2.043 178.684 176.600 0.068 0.000 1.050 770 K CA 1.195 57.516 56.287 0.057 0.000 0.935 770 K CB 0.104 32.630 32.500 0.043 0.000 0.715 770 K HN 0.112 nan 8.250 nan 0.000 0.439 771 V N 0.884 120.839 119.914 0.070 0.000 2.343 771 V HA -0.258 3.862 4.120 0.001 0.000 0.247 771 V C 2.212 178.349 176.094 0.073 0.000 1.051 771 V CA 1.948 64.284 62.300 0.060 0.000 1.036 771 V CB -0.672 31.185 31.823 0.056 0.000 0.654 771 V HN 0.350 nan 8.190 nan 0.000 0.451 772 Y N 1.046 121.346 120.300 -0.001 0.000 2.145 772 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 772 Y C 2.550 178.468 175.900 0.030 0.000 1.145 772 Y CA 1.946 60.045 58.100 -0.001 0.000 1.148 772 Y CB -0.100 38.330 38.460 -0.051 0.000 0.981 772 Y HN 0.162 nan 8.280 nan 0.000 0.507 773 K N -0.304 120.204 120.400 0.179 0.000 2.097 773 K HA -0.174 4.146 4.320 0.001 0.000 0.206 773 K C 1.593 178.257 176.600 0.107 0.000 1.049 773 K CA 1.495 57.860 56.287 0.130 0.000 0.933 773 K CB -0.175 32.376 32.500 0.086 0.000 0.717 773 K HN 0.341 nan 8.250 nan 0.000 0.442 774 D N 1.035 121.472 120.400 0.061 0.000 2.117 774 D HA -0.124 4.516 4.640 0.001 0.000 0.198 774 D C 1.715 178.019 176.300 0.007 0.000 0.982 774 D CA 1.148 55.173 54.000 0.041 0.000 0.828 774 D CB -0.041 40.774 40.800 0.024 0.000 0.967 774 D HN 0.257 nan 8.370 nan 0.000 0.464 775 E N -0.605 119.565 120.200 -0.049 0.000 2.153 775 E HA -0.190 4.160 4.350 0.001 0.000 0.194 775 E C 1.861 178.387 176.600 -0.124 0.000 0.988 775 E CA 0.545 56.875 56.400 -0.118 0.000 0.811 775 E CB -0.121 29.456 29.700 -0.204 0.000 0.746 775 E HN 0.365 nan 8.360 nan 0.000 0.466 776 Y N 1.403 121.567 120.300 -0.227 0.000 2.163 776 Y HA -0.165 4.386 4.550 0.000 0.000 0.288 776 Y C 2.155 178.038 175.900 -0.029 0.000 1.136 776 Y CA 1.546 59.565 58.100 -0.134 0.000 1.147 776 Y CB 0.142 38.574 38.460 -0.046 0.000 0.987 776 Y HN -0.164 nan 8.280 nan 0.000 0.509 777 R N -0.028 120.577 120.500 0.175 0.000 2.096 777 R HA -0.151 4.189 4.340 0.001 0.000 0.235 777 R C 2.017 178.307 176.300 -0.017 0.000 1.127 777 R CA 1.431 57.593 56.100 0.104 0.000 0.968 777 R CB -0.252 30.124 30.300 0.127 0.000 0.861 777 R HN 0.370 nan 8.270 nan 0.000 0.440 778 E N 0.969 121.147 120.200 -0.037 0.000 2.110 778 E HA -0.157 4.193 4.350 0.001 0.000 0.193 778 E C 1.789 178.325 176.600 -0.108 0.000 0.988 778 E CA 1.181 57.543 56.400 -0.063 0.000 0.804 778 E CB -0.002 29.663 29.700 -0.058 0.000 0.745 778 E HN 0.338 nan 8.360 nan 0.000 0.458 779 K N 0.416 120.719 120.400 -0.163 0.000 2.057 779 K HA -0.037 4.283 4.320 0.001 0.000 0.206 779 K C 2.393 178.859 176.600 -0.223 0.000 1.050 779 K CA 0.674 56.834 56.287 -0.213 0.000 0.935 779 K CB -0.162 32.169 32.500 -0.282 0.000 0.715 779 K HN 0.079 nan 8.250 nan 0.000 0.439 780 L N 1.287 122.367 121.223 -0.239 0.000 2.012 780 L HA -0.233 4.107 4.340 0.001 0.000 0.210 780 L C 1.934 178.735 176.870 -0.115 0.000 1.073 780 L CA 1.082 55.816 54.840 -0.177 0.000 0.748 780 L CB -0.573 41.410 42.059 -0.127 0.000 0.891 780 L HN 0.214 nan 8.230 nan 0.000 0.431 781 N N 0.078 118.724 118.700 -0.090 0.000 2.223 781 N HA -0.148 4.592 4.740 0.001 0.000 0.185 781 N C 1.301 176.769 175.510 -0.069 0.000 1.016 781 N CA 1.021 54.032 53.050 -0.065 0.000 0.863 781 N CB -0.343 38.116 38.487 -0.047 0.000 0.983 781 N HN 0.355 nan 8.380 nan 0.000 0.429 782 N N 0.266 118.912 118.700 -0.089 0.000 2.280 782 N HA 0.030 4.770 4.740 0.001 0.000 0.192 782 N C -0.294 175.154 175.510 -0.103 0.000 1.109 782 N CA -0.147 52.851 53.050 -0.086 0.000 0.855 782 N CB 0.332 38.766 38.487 -0.087 0.000 0.974 782 N HN 0.119 nan 8.380 nan 0.000 0.482 783 L N 1.945 123.096 121.223 -0.119 0.000 2.418 783 L HA 0.052 4.392 4.340 0.001 0.000 0.274 783 L C 0.549 177.370 176.870 -0.081 0.000 1.135 783 L CA -0.065 54.688 54.840 -0.144 0.000 0.870 783 L CB 0.372 42.340 42.059 -0.152 0.000 1.154 783 L HN 0.003 nan 8.230 nan 0.000 0.462 784 E N 4.817 124.971 120.200 -0.077 0.000 2.180 784 E HA 0.448 4.798 4.350 0.001 0.000 0.283 784 E C -1.478 175.141 176.600 0.031 0.000 1.061 784 E CA 0.211 56.598 56.400 -0.022 0.000 0.861 784 E CB 0.277 29.965 29.700 -0.020 0.000 1.056 784 E HN 0.489 nan 8.360 nan 0.000 0.407 785 L N 3.634 124.881 121.223 0.041 0.000 2.408 785 L HA 0.418 4.758 4.340 0.001 0.000 0.268 785 L C 0.013 176.915 176.870 0.053 0.000 0.986 785 L CA -1.110 53.777 54.840 0.078 0.000 0.820 785 L CB 2.104 44.212 42.059 0.082 0.000 1.303 785 L HN 0.636 nan 8.230 nan 0.000 0.411 786 S N -0.325 115.410 115.700 0.058 0.000 2.608 786 S HA 0.110 4.581 4.470 0.001 0.000 0.261 786 S C 0.551 175.172 174.600 0.035 0.000 1.314 786 S CA -0.521 57.701 58.200 0.038 0.000 0.992 786 S CB 1.002 64.221 63.200 0.033 0.000 0.935 786 S HN 0.631 nan 8.310 nan 0.000 0.564 787 D N 1.214 121.628 120.400 0.024 0.000 2.116 787 D HA -0.118 4.522 4.640 0.001 0.000 0.193 787 D C 1.828 178.146 176.300 0.030 0.000 0.998 787 D CA 1.865 55.878 54.000 0.023 0.000 0.836 787 D CB -0.457 40.351 40.800 0.015 0.000 0.951 787 D HN 0.758 nan 8.370 nan 0.000 0.449 788 E N 0.574 120.790 120.200 0.027 0.000 2.077 788 E HA -0.137 4.213 4.350 0.001 0.000 0.193 788 E C 2.230 178.866 176.600 0.060 0.000 0.989 788 E CA 0.787 57.204 56.400 0.028 0.000 0.800 788 E CB -0.109 29.592 29.700 0.003 0.000 0.746 788 E HN 0.374 nan 8.360 nan 0.000 0.452 789 Q N 0.011 119.849 119.800 0.063 0.000 2.050 789 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 789 Q C 2.324 178.393 176.000 0.116 0.000 0.980 789 Q CA 1.279 57.143 55.803 0.102 0.000 0.840 789 Q CB -0.147 28.648 28.738 0.096 0.000 0.898 789 Q HN 0.139 nan 8.270 nan 0.000 0.424 790 R N 0.960 121.508 120.500 0.079 0.000 2.081 790 R HA -0.213 4.128 4.340 0.001 0.000 0.235 790 R C 2.124 178.456 176.300 0.054 0.000 1.131 790 R CA 1.775 57.908 56.100 0.057 0.000 0.960 790 R CB -0.052 30.268 30.300 0.034 0.000 0.856 790 R HN 0.260 nan 8.270 nan 0.000 0.436 791 E N -0.724 119.514 120.200 0.063 0.000 2.077 791 E HA -0.277 4.074 4.350 0.001 0.000 0.193 791 E C 1.862 178.521 176.600 0.098 0.000 0.989 791 E CA 1.670 58.107 56.400 0.061 0.000 0.800 791 E CB -0.208 29.524 29.700 0.053 0.000 0.746 791 E HN 0.461 nan 8.360 nan 0.000 0.452 792 H N 0.382 119.460 119.070 0.013 0.000 2.353 792 H HA -0.077 4.479 4.556 0.001 0.000 0.300 792 H C 2.050 177.396 175.328 0.029 0.000 1.090 792 H CA 1.828 57.887 56.048 0.018 0.000 1.327 792 H CB -0.344 29.424 29.762 0.011 0.000 1.383 792 H HN 0.294 nan 8.280 nan 0.000 0.508 793 L N -0.445 120.760 121.223 -0.030 0.000 2.017 793 L HA -0.148 4.193 4.340 0.001 0.000 0.208 793 L C 2.171 179.004 176.870 -0.062 0.000 1.073 793 L CA 1.319 56.113 54.840 -0.075 0.000 0.745 793 L CB -0.255 41.810 42.059 0.011 0.000 0.894 793 L HN 0.320 nan 8.230 nan 0.000 0.432 794 L N -0.414 120.792 121.223 -0.028 0.000 2.046 794 L HA -0.238 4.102 4.340 0.001 0.000 0.208 794 L C 2.652 179.509 176.870 -0.022 0.000 1.077 794 L CA 1.373 56.199 54.840 -0.024 0.000 0.747 794 L CB -0.487 41.564 42.059 -0.014 0.000 0.896 794 L HN 0.217 nan 8.230 nan 0.000 0.432 795 K N -0.216 120.171 120.400 -0.020 0.000 2.097 795 K HA -0.226 4.095 4.320 0.001 0.000 0.206 795 K C 2.061 178.633 176.600 -0.047 0.000 1.049 795 K CA 1.348 57.625 56.287 -0.017 0.000 0.933 795 K CB -0.024 32.488 32.500 0.019 0.000 0.717 795 K HN 0.098 nan 8.250 nan 0.000 0.442 796 E N 0.921 121.061 120.200 -0.100 0.000 2.110 796 E HA -0.129 4.221 4.350 0.001 0.000 0.193 796 E C 1.676 178.202 176.600 -0.124 0.000 0.988 796 E CA 1.270 57.602 56.400 -0.112 0.000 0.804 796 E CB -0.072 29.526 29.700 -0.171 0.000 0.745 796 E HN 0.297 nan 8.360 nan 0.000 0.458 797 A N -0.540 122.243 122.820 -0.062 0.000 1.933 797 A HA -0.164 4.157 4.320 0.001 0.000 0.218 797 A C 2.424 180.062 177.584 0.090 0.000 1.175 797 A CA 1.952 54.003 52.037 0.022 0.000 0.628 797 A CB -0.960 18.110 19.000 0.117 0.000 0.814 797 A HN 0.328 nan 8.150 nan 0.000 0.444 798 T N 0.217 114.796 114.554 0.042 0.000 2.708 798 T HA -0.124 4.227 4.350 0.001 0.000 0.266 798 T C 1.532 176.205 174.700 -0.046 0.000 1.037 798 T CA 1.614 63.732 62.100 0.029 0.000 1.146 798 T CB -0.431 68.431 68.868 -0.010 0.000 0.865 798 T HN 0.480 nan 8.240 nan 0.000 0.435 799 D N 1.335 121.669 120.400 -0.110 0.000 2.123 799 D HA -0.046 4.594 4.640 0.001 0.000 0.196 799 D C 2.303 178.426 176.300 -0.295 0.000 0.992 799 D CA 1.244 55.101 54.000 -0.239 0.000 0.833 799 D CB -0.519 40.190 40.800 -0.152 0.000 0.954 799 D HN 0.408 nan 8.370 nan 0.000 0.455 800 A N 0.098 122.791 122.820 -0.212 0.000 1.902 800 A HA -0.171 4.150 4.320 0.001 0.000 0.217 800 A C 2.131 179.482 177.584 -0.388 0.000 1.181 800 A CA 1.008 52.870 52.037 -0.291 0.000 0.623 800 A CB -1.023 17.627 19.000 -0.584 0.000 0.818 800 A HN 0.163 nan 8.150 nan 0.000 0.443 801 F N -0.193 119.552 119.950 -0.343 0.000 2.134 801 F HA -0.168 4.359 4.527 0.001 0.000 0.299 801 F C 2.463 177.815 175.800 -0.747 0.000 1.097 801 F CA 1.686 59.394 58.000 -0.486 0.000 1.264 801 F CB -0.284 38.500 39.000 -0.360 0.000 1.001 801 F HN 0.039 nan 8.300 nan 0.000 0.479 802 V N -0.523 119.172 119.914 -0.365 0.000 2.332 802 V HA -0.332 3.788 4.120 0.001 0.000 0.248 802 V C 2.134 178.004 176.094 -0.373 0.000 1.055 802 V CA 1.852 63.959 62.300 -0.321 0.000 1.038 802 V CB -0.850 30.799 31.823 -0.290 0.000 0.651 802 V HN 0.245 nan 8.190 nan 0.000 0.450 803 F N 0.413 120.096 119.950 -0.445 0.000 2.126 803 F HA -0.181 4.347 4.527 0.001 0.000 0.299 803 F C 2.533 177.913 175.800 -0.702 0.000 1.096 803 F CA 1.687 59.318 58.000 -0.616 0.000 1.255 803 F CB -0.408 37.947 39.000 -1.074 0.000 0.997 803 F HN 0.202 nan 8.300 nan 0.000 0.479 804 N N -0.531 117.795 118.700 -0.623 0.000 2.188 804 N HA -0.164 4.576 4.740 0.001 0.000 0.184 804 N C 1.577 176.759 175.510 -0.548 0.000 1.018 804 N CA 1.265 53.915 53.050 -0.666 0.000 0.858 804 N CB -0.590 37.483 38.487 -0.689 0.000 0.989 804 N HN 0.491 nan 8.380 nan 0.000 0.426 805 H N 1.049 119.949 119.070 -0.283 0.000 2.352 805 H HA -0.095 4.461 4.556 0.001 0.000 0.299 805 H C 1.999 177.285 175.328 -0.070 0.000 1.097 805 H CA 1.185 57.175 56.048 -0.097 0.000 1.311 805 H CB 0.172 29.932 29.762 -0.003 0.000 1.377 805 H HN 0.321 nan 8.280 nan 0.000 0.504 806 Q N 0.164 119.977 119.800 0.023 0.000 2.119 806 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 806 Q C 2.568 178.572 176.000 0.007 0.000 0.972 806 Q CA 1.204 57.022 55.803 0.024 0.000 0.847 806 Q CB 0.126 28.871 28.738 0.012 0.000 0.903 806 Q HN 0.283 nan 8.270 nan 0.000 0.433 807 V N 0.500 120.369 119.914 -0.076 0.000 2.332 807 V HA -0.258 3.862 4.120 0.001 0.000 0.248 807 V C 1.910 178.031 176.094 0.045 0.000 1.055 807 V CA 1.705 63.983 62.300 -0.036 0.000 1.038 807 V CB -0.594 31.176 31.823 -0.089 0.000 0.651 807 V HN 0.273 nan 8.190 nan 0.000 0.450 808 F N 0.846 120.813 119.950 0.028 0.000 2.134 808 F HA -0.076 4.451 4.527 0.001 0.000 0.299 808 F C 2.472 178.224 175.800 -0.080 0.000 1.097 808 F CA 0.851 58.849 58.000 -0.004 0.000 1.264 808 F CB -1.558 37.558 39.000 0.193 0.000 1.001 808 F HN 0.120 nan 8.300 nan 0.000 0.479 809 A N 0.119 123.057 122.820 0.197 0.000 1.883 809 A HA -0.211 4.109 4.320 0.001 0.000 0.217 809 A C 2.018 179.617 177.584 0.023 0.000 1.186 809 A CA 2.149 54.248 52.037 0.103 0.000 0.624 809 A CB -0.938 18.115 19.000 0.089 0.000 0.822 809 A HN 0.274 nan 8.150 nan 0.000 0.444 810 D N -0.131 120.271 120.400 0.003 0.000 2.117 810 D HA -0.097 4.544 4.640 0.001 0.000 0.197 810 D C 1.873 178.113 176.300 -0.099 0.000 0.987 810 D CA 0.959 54.944 54.000 -0.025 0.000 0.829 810 D CB -0.329 40.469 40.800 -0.003 0.000 0.961 810 D HN 0.441 nan 8.370 nan 0.000 0.460 811 L N 0.152 121.235 121.223 -0.233 0.000 2.131 811 L HA -0.047 4.293 4.340 0.001 0.000 0.210 811 L C 2.406 179.022 176.870 -0.424 0.000 1.092 811 L CA 1.308 55.855 54.840 -0.489 0.000 0.759 811 L CB -0.426 40.988 42.059 -1.075 0.000 0.903 811 L HN 0.095 nan 8.230 nan 0.000 0.435 812 G N -0.534 108.104 108.800 -0.270 0.000 2.534 812 G HA2 -0.075 3.885 3.960 0.001 0.000 0.217 812 G HA3 -0.075 3.885 3.960 0.001 0.000 0.217 812 G C 0.868 175.796 174.900 0.046 0.000 1.128 812 G CA 0.150 45.278 45.100 0.047 0.000 0.784 812 G HN 0.249 nan 8.290 nan 0.000 0.542 813 K N 0.000 120.401 120.400 0.002 0.000 2.780 813 K HA 0.000 4.320 4.320 0.001 0.000 0.191 813 K CA 0.000 56.296 56.287 0.015 0.000 0.838 813 K CB 0.000 32.508 32.500 0.013 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543