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 3i8r_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 0.000 174.878 174.900 -0.036 0.000 0.946 607 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 608 L N 1.871 123.066 121.223 -0.047 0.000 2.079 608 L HA 0.112 4.452 4.340 0.001 0.000 0.210 608 L C 2.845 179.658 176.870 -0.096 0.000 1.081 608 L CA 3.460 58.260 54.840 -0.067 0.000 0.752 608 L CB -0.448 41.570 42.059 -0.070 0.000 0.896 608 L HN 0.877 nan 8.230 nan 0.000 0.433 609 A N -1.066 121.712 122.820 -0.070 0.000 1.877 609 A HA -0.159 4.161 4.320 0.001 0.000 0.216 609 A C 2.242 179.806 177.584 -0.034 0.000 1.186 609 A CA 2.106 54.114 52.037 -0.049 0.000 0.620 609 A CB -1.139 17.875 19.000 0.023 0.000 0.822 609 A HN 0.309 nan 8.150 nan 0.000 0.443 610 V N -0.162 119.742 119.914 -0.018 0.000 2.295 610 V HA -0.279 3.841 4.120 0.001 0.000 0.246 610 V C 2.510 178.589 176.094 -0.025 0.000 1.049 610 V CA 2.385 64.681 62.300 -0.008 0.000 1.024 610 V CB -0.793 31.027 31.823 -0.005 0.000 0.648 610 V HN 0.756 nan 8.190 nan 0.000 0.447 611 E N -0.047 120.127 120.200 -0.044 0.000 2.077 611 E HA -0.213 4.137 4.350 0.001 0.000 0.193 611 E C 2.223 178.779 176.600 -0.073 0.000 0.989 611 E CA 1.255 57.626 56.400 -0.048 0.000 0.800 611 E CB -0.163 29.509 29.700 -0.046 0.000 0.746 611 E HN 0.541 nan 8.360 nan 0.000 0.452 612 L N 0.700 121.836 121.223 -0.144 0.000 2.012 612 L HA -0.237 4.103 4.340 0.001 0.000 0.210 612 L C 2.723 179.545 176.870 -0.080 0.000 1.073 612 L CA 1.660 56.357 54.840 -0.239 0.000 0.748 612 L CB -0.369 41.260 42.059 -0.717 0.000 0.891 612 L HN 0.117 nan 8.230 nan 0.000 0.431 613 K N -0.413 119.984 120.400 -0.005 0.000 2.025 613 K HA -0.231 4.090 4.320 0.001 0.000 0.207 613 K C 2.408 179.025 176.600 0.028 0.000 1.049 613 K CA 1.658 58.007 56.287 0.103 0.000 0.933 613 K CB -0.136 32.433 32.500 0.115 0.000 0.714 613 K HN 0.291 nan 8.250 nan 0.000 0.438 614 Q N 0.596 120.397 119.800 0.002 0.000 2.077 614 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 614 Q C 2.090 178.076 176.000 -0.024 0.000 0.989 614 Q CA 2.447 58.243 55.803 -0.010 0.000 0.853 614 Q CB -1.372 27.359 28.738 -0.011 0.000 0.907 614 Q HN 0.493 nan 8.270 nan 0.000 0.418 615 S N 0.010 115.693 115.700 -0.028 0.000 2.419 615 S HA -0.118 4.353 4.470 0.001 0.000 0.233 615 S C 1.901 176.463 174.600 -0.063 0.000 1.016 615 S CA 2.072 60.250 58.200 -0.036 0.000 0.974 615 S CB -0.312 62.869 63.200 -0.031 0.000 0.786 615 S HN 0.942 nan 8.310 nan 0.000 0.492 616 T N -1.863 112.641 114.554 -0.084 0.000 3.085 616 T HA 0.585 4.936 4.350 0.001 0.000 0.264 616 T C 1.485 176.008 174.700 -0.295 0.000 1.019 616 T CA 0.420 62.368 62.100 -0.254 0.000 0.910 616 T CB 0.395 69.084 68.868 -0.298 0.000 1.059 616 T HN 0.257 nan 8.240 nan 0.000 0.542 617 A N 1.886 124.634 122.820 -0.121 0.000 1.902 617 A HA -0.106 4.214 4.320 0.001 0.000 0.217 617 A C 2.407 179.966 177.584 -0.042 0.000 1.181 617 A CA 1.563 53.562 52.037 -0.063 0.000 0.623 617 A CB -0.777 18.211 19.000 -0.021 0.000 0.818 617 A HN 0.554 nan 8.150 nan 0.000 0.443 618 Q N -0.562 119.208 119.800 -0.050 0.000 2.096 618 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 618 Q C 2.194 178.179 176.000 -0.024 0.000 0.982 618 Q CA 1.626 57.419 55.803 -0.017 0.000 0.850 618 Q CB -0.315 28.414 28.738 -0.015 0.000 0.901 618 Q HN 0.622 nan 8.270 nan 0.000 0.422 619 A N 0.272 123.017 122.820 -0.125 0.000 1.930 619 A HA -0.221 4.099 4.320 0.001 0.000 0.217 619 A C 1.994 179.519 177.584 -0.098 0.000 1.175 619 A CA 1.512 53.474 52.037 -0.125 0.000 0.627 619 A CB -0.936 17.891 19.000 -0.288 0.000 0.815 619 A HN 0.589 nan 8.150 nan 0.000 0.443 620 H N -0.259 118.609 119.070 -0.337 0.000 2.357 620 H HA -0.116 4.440 4.556 0.000 0.000 0.301 620 H C 2.039 177.392 175.328 0.041 0.000 1.082 620 H CA 1.832 57.846 56.048 -0.057 0.000 1.342 620 H CB -0.086 29.646 29.762 -0.050 0.000 1.389 620 H HN 0.716 nan 8.280 nan 0.000 0.511 621 E N 0.691 120.965 120.200 0.125 0.000 2.110 621 E HA -0.148 4.202 4.350 0.001 0.000 0.193 621 E C 2.109 178.783 176.600 0.123 0.000 0.988 621 E CA 0.785 57.252 56.400 0.112 0.000 0.804 621 E CB 0.148 29.944 29.700 0.159 0.000 0.745 621 E HN 0.375 nan 8.360 nan 0.000 0.458 622 K N 0.120 120.614 120.400 0.158 0.000 2.063 622 K HA -0.151 4.169 4.320 0.001 0.000 0.208 622 K C 2.168 178.892 176.600 0.207 0.000 1.048 622 K CA 1.084 57.527 56.287 0.260 0.000 0.928 622 K CB -0.212 32.466 32.500 0.297 0.000 0.713 622 K HN 0.164 nan 8.250 nan 0.000 0.442 623 A N 1.812 124.633 122.820 0.001 0.000 1.873 623 A HA -0.178 4.143 4.320 0.001 0.000 0.215 623 A C 1.980 179.468 177.584 -0.160 0.000 1.186 623 A CA 1.316 53.232 52.037 -0.202 0.000 0.616 623 A CB -0.384 18.603 19.000 -0.021 0.000 0.823 623 A HN 0.302 nan 8.150 nan 0.000 0.442 624 E N -0.892 119.169 120.200 -0.232 0.000 2.171 624 E HA -0.234 4.116 4.350 0.001 0.000 0.197 624 E C 1.246 177.630 176.600 -0.360 0.000 0.997 624 E CA 1.529 57.737 56.400 -0.320 0.000 0.810 624 E CB -0.236 29.236 29.700 -0.381 0.000 0.738 624 E HN 0.885 nan 8.360 nan 0.000 0.467 625 H N -0.631 118.442 119.070 0.006 0.000 2.529 625 H HA 0.136 4.692 4.556 0.001 0.000 0.277 625 H C 0.484 175.847 175.328 0.060 0.000 1.004 625 H CA -0.254 55.813 56.048 0.032 0.000 1.167 625 H CB 0.524 30.318 29.762 0.054 0.000 1.445 625 H HN -0.111 nan 8.280 nan 0.000 0.554 626 S N 0.749 116.515 115.700 0.111 0.000 2.715 626 S HA -0.146 4.325 4.470 0.001 0.000 0.318 626 S C 1.496 176.164 174.600 0.114 0.000 1.242 626 S CA 0.351 58.639 58.200 0.147 0.000 1.044 626 S CB 0.472 63.666 63.200 -0.009 0.000 0.760 626 S HN 0.435 nan 8.310 nan 0.000 0.501 627 T N 6.235 120.891 114.554 0.170 0.000 2.674 627 T HA -0.120 4.231 4.350 0.001 0.000 0.265 627 T C 1.271 176.020 174.700 0.082 0.000 1.039 627 T CA 1.828 63.998 62.100 0.117 0.000 1.150 627 T CB -0.572 68.374 68.868 0.129 0.000 0.864 627 T HN 0.751 nan 8.240 nan 0.000 0.427 628 F N 1.564 121.522 119.950 0.013 0.000 2.065 628 F HA -0.194 4.333 4.527 0.000 0.000 0.298 628 F C 2.207 177.935 175.800 -0.119 0.000 1.112 628 F CA 1.494 59.480 58.000 -0.023 0.000 1.212 628 F CB -0.295 38.723 39.000 0.030 0.000 0.975 628 F HN 0.009 nan 8.300 nan 0.000 0.476 629 M N 0.331 119.792 119.600 -0.231 0.000 2.200 629 M HA -0.119 4.361 4.480 0.001 0.000 0.265 629 M C 2.579 178.700 176.300 -0.299 0.000 1.066 629 M CA 1.763 56.804 55.300 -0.431 0.000 1.127 629 M CB -1.563 30.662 32.600 -0.625 0.000 1.379 629 M HN 0.400 nan 8.290 nan 0.000 0.420 630 S N -0.288 115.300 115.700 -0.188 0.000 2.383 630 S HA -0.124 4.346 4.470 0.001 0.000 0.227 630 S C 1.526 176.038 174.600 -0.145 0.000 1.026 630 S CA 1.235 59.359 58.200 -0.128 0.000 0.981 630 S CB -0.435 62.739 63.200 -0.044 0.000 0.818 630 S HN 0.318 nan 8.310 nan 0.000 0.472 631 D N 1.421 121.724 120.400 -0.163 0.000 2.144 631 D HA 0.029 4.670 4.640 0.001 0.000 0.200 631 D C 1.837 178.018 176.300 -0.198 0.000 0.978 631 D CA 0.602 54.505 54.000 -0.160 0.000 0.833 631 D CB -0.509 40.210 40.800 -0.135 0.000 0.961 631 D HN 0.306 nan 8.370 nan 0.000 0.470 632 L N 0.435 121.466 121.223 -0.320 0.000 2.012 632 L HA -0.111 4.230 4.340 0.001 0.000 0.210 632 L C 2.053 178.869 176.870 -0.090 0.000 1.073 632 L CA 1.544 56.246 54.840 -0.230 0.000 0.748 632 L CB -0.482 41.306 42.059 -0.451 0.000 0.891 632 L HN 0.040 nan 8.230 nan 0.000 0.431 633 L N -0.932 120.195 121.223 -0.160 0.000 2.291 633 L HA -0.139 4.201 4.340 0.001 0.000 0.214 633 L C 2.422 179.143 176.870 -0.249 0.000 1.120 633 L CA 0.857 55.618 54.840 -0.132 0.000 0.799 633 L CB -0.431 41.566 42.059 -0.104 0.000 0.925 633 L HN 0.279 nan 8.230 nan 0.000 0.446 634 K N 0.233 120.450 120.400 -0.305 0.000 2.288 634 K HA -0.038 4.283 4.320 0.001 0.000 0.201 634 K C 1.264 177.357 176.600 -0.844 0.000 1.048 634 K CA 0.966 57.005 56.287 -0.412 0.000 0.956 634 K CB 0.136 32.504 32.500 -0.220 0.000 0.746 634 K HN 0.293 nan 8.250 nan 0.000 0.461 635 G N 0.389 108.726 108.800 -0.772 0.000 2.179 635 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 635 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 635 G C 0.671 175.520 174.900 -0.085 0.000 0.990 635 G CA 0.215 44.894 45.100 -0.703 0.000 0.646 635 G HN 0.286 nan 8.290 nan 0.000 0.517 636 R N -0.481 119.983 120.500 -0.061 0.000 2.240 636 R HA 0.372 4.712 4.340 0.001 0.000 0.203 636 R C 1.910 178.223 176.300 0.022 0.000 1.011 636 R CA 0.715 56.807 56.100 -0.013 0.000 1.007 636 R CB -0.027 30.241 30.300 -0.054 0.000 0.911 636 R HN 0.482 nan 8.270 nan 0.000 0.468 637 L N -1.688 119.556 121.223 0.036 0.000 2.630 637 L HA 0.520 4.860 4.340 0.001 0.000 0.170 637 L C 0.922 177.590 176.870 -0.337 0.000 1.724 637 L CA -0.378 54.391 54.840 -0.119 0.000 3.098 637 L CB 0.004 41.945 42.059 -0.198 0.000 2.970 637 L HN 0.168 nan 8.230 nan 0.000 0.834 638 G N -1.747 106.558 108.800 -0.824 0.000 2.430 638 G HA2 0.312 4.273 3.960 0.001 0.000 0.300 638 G HA3 0.312 4.273 3.960 0.001 0.000 0.300 638 G C -0.207 174.177 174.900 -0.860 0.000 1.330 638 G CA -0.283 44.156 45.100 -1.102 0.000 0.813 638 G HN 0.052 nan 8.290 nan 0.000 0.487 639 V N 1.071 120.705 119.914 -0.466 0.000 2.626 639 V HA -0.037 4.083 4.120 0.001 0.000 0.252 639 V C 3.178 179.251 176.094 -0.035 0.000 1.067 639 V CA 2.993 65.221 62.300 -0.121 0.000 1.081 639 V CB -0.845 30.981 31.823 0.004 0.000 0.686 639 V HN 1.023 nan 8.190 nan 0.000 0.468 640 A N 0.227 122.999 122.820 -0.081 0.000 1.883 640 A HA -0.267 4.053 4.320 0.001 0.000 0.217 640 A C 2.158 179.745 177.584 0.004 0.000 1.186 640 A CA 2.161 54.180 52.037 -0.031 0.000 0.624 640 A CB -0.481 18.502 19.000 -0.029 0.000 0.822 640 A HN 0.541 nan 8.150 nan 0.000 0.444 641 E N -1.248 118.960 120.200 0.013 0.000 2.106 641 E HA -0.093 4.257 4.350 0.001 0.000 0.192 641 E C 1.639 178.371 176.600 0.221 0.000 0.984 641 E CA 1.101 57.588 56.400 0.144 0.000 0.806 641 E CB -0.360 29.425 29.700 0.142 0.000 0.750 641 E HN 0.631 nan 8.360 nan 0.000 0.458 642 F N 1.312 121.255 119.950 -0.012 0.000 2.126 642 F HA -0.228 4.299 4.527 0.001 0.000 0.299 642 F C 2.045 177.850 175.800 0.009 0.000 1.096 642 F CA 1.655 59.675 58.000 0.034 0.000 1.255 642 F CB -0.682 38.325 39.000 0.013 0.000 0.997 642 F HN -0.060 nan 8.300 nan 0.000 0.479 643 T N 0.705 115.170 114.554 -0.148 0.000 2.746 643 T HA -0.161 4.189 4.350 0.001 0.000 0.267 643 T C 2.077 176.613 174.700 -0.274 0.000 1.039 643 T CA 1.575 63.493 62.100 -0.304 0.000 1.142 643 T CB -0.245 68.530 68.868 -0.155 0.000 0.866 643 T HN 0.253 nan 8.240 nan 0.000 0.444 644 R N 0.328 120.756 120.500 -0.120 0.000 2.081 644 R HA -0.027 4.313 4.340 0.001 0.000 0.235 644 R C 2.393 178.636 176.300 -0.096 0.000 1.131 644 R CA 1.005 57.057 56.100 -0.080 0.000 0.960 644 R CB -0.645 29.651 30.300 -0.007 0.000 0.856 644 R HN 0.234 nan 8.270 nan 0.000 0.436 645 L N 1.278 122.470 121.223 -0.052 0.000 1.990 645 L HA -0.238 4.102 4.340 0.001 0.000 0.213 645 L C 2.019 178.763 176.870 -0.210 0.000 1.072 645 L CA 1.889 56.715 54.840 -0.022 0.000 0.755 645 L CB -0.421 41.740 42.059 0.170 0.000 0.889 645 L HN 0.122 nan 8.230 nan 0.000 0.432 646 Q N -0.255 119.271 119.800 -0.458 0.000 2.224 646 Q HA -0.177 4.163 4.340 0.001 0.000 0.203 646 Q C 2.145 177.881 176.000 -0.441 0.000 0.970 646 Q CA 1.512 56.966 55.803 -0.581 0.000 0.865 646 Q CB -0.201 28.051 28.738 -0.809 0.000 0.922 646 Q HN 0.696 nan 8.270 nan 0.000 0.445 647 E N 0.230 120.218 120.200 -0.353 0.000 2.072 647 E HA -0.157 4.193 4.350 0.001 0.000 0.191 647 E C 2.068 178.628 176.600 -0.066 0.000 0.985 647 E CA 0.680 56.946 56.400 -0.225 0.000 0.801 647 E CB 0.150 29.759 29.700 -0.152 0.000 0.750 647 E HN 0.271 nan 8.360 nan 0.000 0.452 648 Q N 0.198 119.947 119.800 -0.085 0.000 2.084 648 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 648 Q C 2.254 178.093 176.000 -0.268 0.000 0.978 648 Q CA 1.368 57.151 55.803 -0.034 0.000 0.844 648 Q CB -0.439 28.343 28.738 0.073 0.000 0.898 648 Q HN 0.254 nan 8.270 nan 0.000 0.426 649 A N 0.218 122.734 122.820 -0.506 0.000 1.908 649 A HA -0.200 4.120 4.320 0.001 0.000 0.218 649 A C 1.867 179.062 177.584 -0.649 0.000 1.181 649 A CA 1.441 52.834 52.037 -1.073 0.000 0.627 649 A CB -1.113 17.460 19.000 -0.711 0.000 0.818 649 A HN 0.547 nan 8.150 nan 0.000 0.445 650 W N 0.691 121.704 121.300 -0.478 0.000 2.342 650 W HA -0.160 4.500 4.660 0.000 0.000 0.297 650 W C 1.743 178.161 176.519 -0.169 0.000 1.213 650 W CA 1.839 59.020 57.345 -0.274 0.000 1.251 650 W CB -0.347 28.981 29.460 -0.220 0.000 1.136 650 W HN 0.279 nan 8.180 nan 0.000 0.526 651 L N -0.130 120.959 121.223 -0.223 0.000 2.017 651 L HA -0.204 4.137 4.340 0.001 0.000 0.208 651 L C 2.602 179.289 176.870 -0.304 0.000 1.073 651 L CA 1.949 56.601 54.840 -0.313 0.000 0.745 651 L CB -1.401 40.614 42.059 -0.074 0.000 0.894 651 L HN 0.134 nan 8.230 nan 0.000 0.432 652 F N -2.370 117.419 119.950 -0.269 0.000 2.416 652 F HA -0.029 4.498 4.527 0.001 0.000 0.296 652 F C 2.166 177.678 175.800 -0.480 0.000 1.099 652 F CA 0.227 57.935 58.000 -0.487 0.000 1.427 652 F CB -1.286 37.269 39.000 -0.741 0.000 1.079 652 F HN -0.115 nan 8.300 nan 0.000 0.536 653 Y N 1.649 121.742 120.300 -0.345 0.000 2.224 653 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 653 Y C 2.661 178.452 175.900 -0.183 0.000 1.146 653 Y CA 2.119 60.118 58.100 -0.169 0.000 1.182 653 Y CB -0.949 37.430 38.460 -0.135 0.000 0.983 653 Y HN 0.122 nan 8.280 nan 0.000 0.524 654 T N -0.336 114.088 114.554 -0.217 0.000 2.708 654 T HA -0.252 4.099 4.350 0.001 0.000 0.266 654 T C 2.197 176.786 174.700 -0.185 0.000 1.037 654 T CA 1.412 63.346 62.100 -0.276 0.000 1.146 654 T CB -0.605 67.918 68.868 -0.576 0.000 0.865 654 T HN 0.456 nan 8.240 nan 0.000 0.435 655 A N 1.220 123.905 122.820 -0.226 0.000 1.898 655 A HA -0.001 4.320 4.320 0.001 0.000 0.216 655 A C 2.242 179.727 177.584 -0.164 0.000 1.181 655 A CA 1.326 53.243 52.037 -0.199 0.000 0.620 655 A CB -0.841 18.009 19.000 -0.249 0.000 0.819 655 A HN 0.415 nan 8.150 nan 0.000 0.442 656 L N 0.267 121.379 121.223 -0.186 0.000 2.012 656 L HA -0.198 4.143 4.340 0.001 0.000 0.210 656 L C 2.102 178.990 176.870 0.030 0.000 1.073 656 L CA 2.629 57.397 54.840 -0.120 0.000 0.748 656 L CB -0.726 41.219 42.059 -0.190 0.000 0.891 656 L HN 0.536 nan 8.230 nan 0.000 0.431 657 E N -1.105 119.144 120.200 0.081 0.000 2.150 657 E HA -0.230 4.120 4.350 0.001 0.000 0.193 657 E C 2.161 178.809 176.600 0.079 0.000 0.985 657 E CA 1.093 57.579 56.400 0.144 0.000 0.814 657 E CB -0.127 29.679 29.700 0.176 0.000 0.752 657 E HN 0.657 nan 8.360 nan 0.000 0.466 658 Q N 0.105 119.914 119.800 0.016 0.000 2.124 658 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 658 Q C 2.198 178.206 176.000 0.012 0.000 0.977 658 Q CA 1.307 57.111 55.803 0.001 0.000 0.850 658 Q CB -0.110 28.605 28.738 -0.039 0.000 0.901 658 Q HN 0.243 nan 8.270 nan 0.000 0.429 659 A N 0.218 123.041 122.820 0.006 0.000 1.897 659 A HA -0.097 4.224 4.320 0.001 0.000 0.215 659 A C 2.314 179.944 177.584 0.076 0.000 1.181 659 A CA 0.982 53.031 52.037 0.019 0.000 0.620 659 A CB -0.558 18.430 19.000 -0.019 0.000 0.821 659 A HN 0.195 nan 8.150 nan 0.000 0.443 660 V N 0.900 120.892 119.914 0.131 0.000 2.332 660 V HA -0.278 3.842 4.120 0.001 0.000 0.248 660 V C 2.137 178.306 176.094 0.126 0.000 1.055 660 V CA 2.391 64.797 62.300 0.176 0.000 1.038 660 V CB -0.835 31.150 31.823 0.271 0.000 0.651 660 V HN 0.492 nan 8.190 nan 0.000 0.450 661 D N 0.277 120.736 120.400 0.097 0.000 2.117 661 D HA -0.092 4.548 4.640 0.001 0.000 0.198 661 D C 2.251 178.588 176.300 0.061 0.000 0.982 661 D CA 1.600 55.644 54.000 0.074 0.000 0.828 661 D CB -0.387 40.447 40.800 0.056 0.000 0.967 661 D HN 0.436 nan 8.370 nan 0.000 0.464 662 A N 0.614 123.466 122.820 0.052 0.000 1.877 662 A HA -0.153 4.167 4.320 0.001 0.000 0.216 662 A C 2.537 180.152 177.584 0.053 0.000 1.186 662 A CA 1.429 53.490 52.037 0.039 0.000 0.620 662 A CB -0.814 18.201 19.000 0.025 0.000 0.822 662 A HN 0.147 nan 8.150 nan 0.000 0.443 663 V N -0.032 119.925 119.914 0.072 0.000 2.307 663 V HA -0.247 3.873 4.120 0.001 0.000 0.245 663 V C 2.621 178.790 176.094 0.125 0.000 1.045 663 V CA 2.172 64.532 62.300 0.099 0.000 1.024 663 V CB -0.830 31.069 31.823 0.127 0.000 0.651 663 V HN 0.635 nan 8.190 nan 0.000 0.449 664 R N 0.249 120.814 120.500 0.108 0.000 2.119 664 R HA -0.259 4.082 4.340 0.001 0.000 0.246 664 R C 2.245 178.588 176.300 0.071 0.000 1.146 664 R CA 1.970 58.121 56.100 0.085 0.000 0.962 664 R CB -0.487 29.854 30.300 0.069 0.000 0.863 664 R HN 0.515 nan 8.270 nan 0.000 0.442 665 A N 0.211 123.067 122.820 0.061 0.000 2.019 665 A HA -0.153 4.167 4.320 0.001 0.000 0.219 665 A C 2.053 179.667 177.584 0.050 0.000 1.164 665 A CA 1.814 53.879 52.037 0.047 0.000 0.644 665 A CB -0.494 18.529 19.000 0.038 0.000 0.805 665 A HN 0.599 nan 8.150 nan 0.000 0.449 666 S N -1.656 114.082 115.700 0.064 0.000 2.561 666 S HA 0.320 4.790 4.470 0.001 0.000 0.225 666 S C 1.448 176.104 174.600 0.093 0.000 0.977 666 S CA 1.185 59.426 58.200 0.068 0.000 0.926 666 S CB -0.461 62.774 63.200 0.059 0.000 0.769 666 S HN 1.958 nan 8.310 nan 0.000 0.533 667 G N 0.276 109.135 108.800 0.098 0.000 2.141 667 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 667 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 667 G C -0.230 174.743 174.900 0.121 0.000 0.982 667 G CA 0.120 45.272 45.100 0.086 0.000 0.662 667 G HN 0.625 nan 8.290 nan 0.000 0.527 668 F N 1.198 121.146 119.950 -0.004 0.000 2.408 668 F HA 0.567 5.094 4.527 0.000 0.000 0.344 668 F C 1.053 176.838 175.800 -0.024 0.000 1.112 668 F CA 0.117 58.112 58.000 -0.009 0.000 1.096 668 F CB 1.317 40.318 39.000 0.003 0.000 1.129 668 F HN 1.347 nan 8.300 nan 0.000 0.486 669 A N 3.969 126.399 122.820 -0.650 0.000 2.783 669 A HA -0.281 4.039 4.320 0.001 0.000 0.292 669 A C 1.626 179.085 177.584 -0.209 0.000 1.495 669 A CA 1.402 53.158 52.037 -0.470 0.000 0.787 669 A CB -2.362 16.375 19.000 -0.439 0.000 1.017 669 A HN 0.913 nan 8.150 nan 0.000 0.516 670 E N 0.188 120.305 120.200 -0.139 0.000 2.058 670 E HA -0.250 4.100 4.350 0.001 0.000 0.194 670 E C 2.410 178.968 176.600 -0.071 0.000 0.997 670 E CA 1.774 58.134 56.400 -0.067 0.000 0.801 670 E CB -0.257 29.419 29.700 -0.040 0.000 0.746 670 E HN 1.261 nan 8.360 nan 0.000 0.450 671 S N 1.057 116.699 115.700 -0.098 0.000 2.399 671 S HA -0.155 4.315 4.470 0.001 0.000 0.231 671 S C 2.062 176.604 174.600 -0.096 0.000 1.022 671 S CA 0.820 58.969 58.200 -0.086 0.000 0.983 671 S CB -0.250 62.889 63.200 -0.101 0.000 0.803 671 S HN 0.165 nan 8.310 nan 0.000 0.480 672 L N 0.906 122.034 121.223 -0.159 0.000 2.109 672 L HA 0.337 4.678 4.340 0.001 0.000 0.207 672 L C 1.049 177.868 176.870 -0.084 0.000 1.086 672 L CA 1.312 56.038 54.840 -0.190 0.000 0.760 672 L CB -0.385 41.476 42.059 -0.329 0.000 0.910 672 L HN 0.367 nan 8.230 nan 0.000 0.437 673 L N 1.156 122.317 121.223 -0.104 0.000 2.583 673 L HA 0.139 4.480 4.340 0.001 0.000 0.239 673 L C -0.253 176.665 176.870 0.081 0.000 1.347 673 L CA -0.439 54.382 54.840 -0.031 0.000 1.246 673 L CB -0.885 41.154 42.059 -0.034 0.000 1.496 673 L HN 0.112 nan 8.230 nan 0.000 0.413 674 D N 2.651 123.133 120.400 0.136 0.000 2.401 674 D HA 0.055 4.696 4.640 0.001 0.000 0.254 674 D C -1.312 175.039 176.300 0.084 0.000 1.192 674 D CA -1.802 52.271 54.000 0.122 0.000 0.885 674 D CB 1.498 42.426 40.800 0.214 0.000 1.147 674 D HN 0.078 nan 8.370 nan 0.000 0.478 675 P HA -0.030 nan 4.420 nan 0.000 0.226 675 P C 0.896 178.213 177.300 0.029 0.000 1.153 675 P CA 0.587 63.716 63.100 0.048 0.000 0.777 675 P CB 0.089 31.818 31.700 0.049 0.000 0.794 676 A N 0.103 122.941 122.820 0.029 0.000 2.019 676 A HA -0.127 4.194 4.320 0.001 0.000 0.219 676 A C 2.126 179.722 177.584 0.020 0.000 1.164 676 A CA 1.077 53.122 52.037 0.014 0.000 0.644 676 A CB -1.542 17.460 19.000 0.002 0.000 0.805 676 A HN 0.172 nan 8.150 nan 0.000 0.449 677 L N -0.267 120.936 121.223 -0.033 0.000 2.362 677 L HA -0.107 4.233 4.340 0.001 0.000 0.219 677 L C 0.405 177.260 176.870 -0.024 0.000 1.134 677 L CA 0.061 54.847 54.840 -0.090 0.000 0.807 677 L CB -0.808 40.917 42.059 -0.557 0.000 0.927 677 L HN 0.405 nan 8.230 nan 0.000 0.447 678 N N 0.537 119.235 118.700 -0.002 0.000 2.357 678 N HA -0.043 4.697 4.740 0.001 0.000 0.257 678 N C 0.768 176.327 175.510 0.083 0.000 1.250 678 N CA -0.148 52.966 53.050 0.106 0.000 0.862 678 N CB 0.550 39.091 38.487 0.090 0.000 1.066 678 N HN 0.119 nan 8.380 nan 0.000 0.468 679 R N 1.770 122.359 120.500 0.148 0.000 2.344 679 R HA 0.135 4.475 4.340 0.001 0.000 0.209 679 R C 1.454 177.768 176.300 0.023 0.000 0.886 679 R CA 0.091 56.167 56.100 -0.038 0.000 1.040 679 R CB -0.331 29.800 30.300 -0.282 0.000 1.114 679 R HN 0.590 nan 8.270 nan 0.000 0.547 680 A N 1.612 124.502 122.820 0.116 0.000 1.877 680 A HA -0.140 4.180 4.320 0.001 0.000 0.216 680 A C 1.830 179.566 177.584 0.253 0.000 1.186 680 A CA 1.256 53.390 52.037 0.162 0.000 0.620 680 A CB -0.112 18.941 19.000 0.087 0.000 0.822 680 A HN 0.050 nan 8.150 nan 0.000 0.443 681 E N -0.135 120.170 120.200 0.175 0.000 2.106 681 E HA -0.083 4.267 4.350 0.001 0.000 0.192 681 E C 2.227 178.888 176.600 0.103 0.000 0.984 681 E CA 1.147 57.647 56.400 0.167 0.000 0.806 681 E CB -0.685 29.082 29.700 0.112 0.000 0.750 681 E HN 0.363 nan 8.360 nan 0.000 0.458 682 V N 1.509 121.452 119.914 0.048 0.000 2.295 682 V HA -0.247 3.874 4.120 0.001 0.000 0.246 682 V C 2.552 178.644 176.094 -0.003 0.000 1.049 682 V CA 1.361 63.660 62.300 -0.001 0.000 1.024 682 V CB -0.551 31.228 31.823 -0.074 0.000 0.648 682 V HN 0.187 nan 8.190 nan 0.000 0.447 683 L N 0.063 121.295 121.223 0.014 0.000 2.012 683 L HA -0.223 4.117 4.340 0.001 0.000 0.210 683 L C 2.747 179.510 176.870 -0.179 0.000 1.073 683 L CA 1.814 56.602 54.840 -0.085 0.000 0.748 683 L CB -0.819 41.192 42.059 -0.079 0.000 0.891 683 L HN 0.368 nan 8.230 nan 0.000 0.431 684 A N -0.120 122.654 122.820 -0.077 0.000 1.908 684 A HA -0.239 4.081 4.320 0.001 0.000 0.218 684 A C 2.373 179.931 177.584 -0.044 0.000 1.181 684 A CA 1.744 53.686 52.037 -0.158 0.000 0.627 684 A CB -0.530 18.499 19.000 0.049 0.000 0.818 684 A HN 0.354 nan 8.150 nan 0.000 0.445 685 R N -0.559 119.933 120.500 -0.014 0.000 2.081 685 R HA -0.119 4.222 4.340 0.001 0.000 0.235 685 R C 1.620 177.889 176.300 -0.052 0.000 1.131 685 R CA 1.448 57.546 56.100 -0.004 0.000 0.960 685 R CB -0.460 29.844 30.300 0.007 0.000 0.856 685 R HN 0.469 nan 8.270 nan 0.000 0.436 686 D N 0.822 121.163 120.400 -0.098 0.000 2.144 686 D HA -0.125 4.515 4.640 0.001 0.000 0.199 686 D C 1.974 178.144 176.300 -0.217 0.000 0.984 686 D CA 0.995 54.928 54.000 -0.113 0.000 0.834 686 D CB -0.123 40.608 40.800 -0.115 0.000 0.955 686 D HN 0.165 nan 8.370 nan 0.000 0.465 687 L N 0.725 121.695 121.223 -0.422 0.000 2.093 687 L HA -0.151 4.189 4.340 0.001 0.000 0.208 687 L C 1.943 178.562 176.870 -0.418 0.000 1.085 687 L CA 0.909 55.300 54.840 -0.748 0.000 0.755 687 L CB -0.217 40.824 42.059 -1.697 0.000 0.904 687 L HN -0.086 nan 8.230 nan 0.000 0.435 688 D N 0.302 120.672 120.400 -0.052 0.000 2.123 688 D HA -0.181 4.459 4.640 0.001 0.000 0.196 688 D C 2.183 178.508 176.300 0.042 0.000 0.992 688 D CA 1.276 55.373 54.000 0.163 0.000 0.833 688 D CB -0.013 40.876 40.800 0.148 0.000 0.954 688 D HN 0.297 nan 8.370 nan 0.000 0.455 689 K N 0.152 120.545 120.400 -0.012 0.000 2.025 689 K HA -0.012 4.308 4.320 0.001 0.000 0.207 689 K C 2.412 179.004 176.600 -0.012 0.000 1.049 689 K CA 0.483 56.768 56.287 -0.004 0.000 0.933 689 K CB -0.180 32.320 32.500 -0.000 0.000 0.714 689 K HN 0.106 nan 8.250 nan 0.000 0.438 690 L N 1.051 122.244 121.223 -0.049 0.000 2.012 690 L HA -0.236 4.104 4.340 0.001 0.000 0.210 690 L C 1.591 178.438 176.870 -0.037 0.000 1.073 690 L CA 1.560 56.374 54.840 -0.044 0.000 0.748 690 L CB -0.543 41.458 42.059 -0.096 0.000 0.891 690 L HN 0.232 nan 8.230 nan 0.000 0.431 691 N N -0.556 118.114 118.700 -0.050 0.000 2.463 691 N HA 0.029 4.770 4.740 0.001 0.000 0.181 691 N C 1.170 176.709 175.510 0.047 0.000 1.078 691 N CA 0.730 53.791 53.050 0.019 0.000 0.902 691 N CB 0.207 38.754 38.487 0.100 0.000 0.970 691 N HN 0.390 nan 8.380 nan 0.000 0.451 692 G N 0.223 109.047 108.800 0.040 0.000 2.203 692 G HA2 -0.282 3.678 3.960 0.001 0.000 0.263 692 G HA3 -0.282 3.678 3.960 0.001 0.000 0.263 692 G C -0.054 174.873 174.900 0.044 0.000 1.012 692 G CA 0.871 45.992 45.100 0.036 0.000 0.749 692 G HN 0.524 nan 8.290 nan 0.000 0.512 693 S N -2.123 113.624 115.700 0.079 0.000 2.578 693 S HA 0.611 5.081 4.470 0.001 0.000 0.272 693 S C 1.091 175.744 174.600 0.088 0.000 1.145 693 S CA 0.795 59.026 58.200 0.052 0.000 0.835 693 S CB 0.683 63.902 63.200 0.031 0.000 1.104 693 S HN 1.539 nan 8.310 nan 0.000 0.458 694 S N 1.318 116.988 115.700 -0.049 0.000 2.561 694 S HA -0.029 4.442 4.470 0.001 0.000 0.225 694 S C 1.255 175.541 174.600 -0.524 0.000 0.977 694 S CA 0.989 59.032 58.200 -0.262 0.000 0.926 694 S CB -0.632 62.423 63.200 -0.241 0.000 0.769 694 S HN 0.825 nan 8.310 nan 0.000 0.533 695 E N 1.681 121.729 120.200 -0.254 0.000 2.418 695 E HA -0.128 4.222 4.350 0.001 0.000 0.197 695 E C 1.802 178.273 176.600 -0.214 0.000 1.026 695 E CA 0.689 56.954 56.400 -0.226 0.000 0.862 695 E CB -0.730 28.914 29.700 -0.094 0.000 0.799 695 E HN 0.926 nan 8.360 nan 0.000 0.518 696 W N 1.824 123.057 121.300 -0.111 0.000 2.387 696 W HA -0.104 4.557 4.660 0.001 0.000 0.272 696 W C 1.111 177.548 176.519 -0.136 0.000 1.224 696 W CA 0.594 57.865 57.345 -0.124 0.000 1.210 696 W CB -0.662 28.701 29.460 -0.160 0.000 1.125 696 W HN 0.004 nan 8.180 nan 0.000 0.572 697 R N 0.768 120.716 120.500 -0.921 0.000 2.193 697 R HA -0.065 4.276 4.340 0.001 0.000 0.229 697 R C 2.107 178.257 176.300 -0.251 0.000 1.110 697 R CA 1.487 57.156 56.100 -0.718 0.000 0.988 697 R CB -0.308 29.442 30.300 -0.917 0.000 0.871 697 R HN 0.033 nan 8.270 nan 0.000 0.458 698 S N -0.160 115.430 115.700 -0.182 0.000 2.575 698 S HA 0.132 4.602 4.470 0.001 0.000 0.215 698 S C 1.115 175.702 174.600 -0.022 0.000 0.966 698 S CA 0.248 58.397 58.200 -0.085 0.000 0.911 698 S CB 0.320 63.468 63.200 -0.088 0.000 0.780 698 S HN 0.302 nan 8.310 nan 0.000 0.514 699 R N -0.064 120.445 120.500 0.014 0.000 2.435 699 R HA 0.396 4.736 4.340 0.001 0.000 0.221 699 R C 0.464 176.813 176.300 0.081 0.000 0.885 699 R CA -0.141 55.987 56.100 0.047 0.000 1.018 699 R CB 0.458 30.793 30.300 0.057 0.000 1.259 699 R HN 0.286 nan 8.270 nan 0.000 0.597 700 I N 2.725 123.373 120.570 0.129 0.000 2.634 700 I HA 0.055 4.225 4.170 0.001 0.000 0.284 700 I C -0.383 175.815 176.117 0.135 0.000 1.124 700 I CA 0.609 62.012 61.300 0.172 0.000 1.417 700 I CB 0.873 39.062 38.000 0.316 0.000 1.396 700 I HN 0.135 nan 8.210 nan 0.000 0.571 701 T N 3.954 118.574 114.554 0.110 0.000 2.916 701 T HA 0.698 5.048 4.350 0.001 0.000 0.305 701 T C -0.528 174.219 174.700 0.079 0.000 1.119 701 T CA -0.796 61.356 62.100 0.087 0.000 1.008 701 T CB 1.444 70.347 68.868 0.059 0.000 1.129 701 T HN 0.804 nan 8.240 nan 0.000 0.480 702 A N 2.457 125.318 122.820 0.068 0.000 2.440 702 A HA 0.636 4.956 4.320 0.001 0.000 0.251 702 A C 0.913 178.527 177.584 0.050 0.000 1.089 702 A CA -0.223 51.850 52.037 0.060 0.000 0.779 702 A CB -0.297 18.728 19.000 0.043 0.000 1.022 702 A HN 1.567 nan 8.150 nan 0.000 0.492 703 S N 2.515 118.248 115.700 0.054 0.000 2.614 703 S HA 0.346 4.816 4.470 0.001 0.000 0.265 703 S C -1.877 172.749 174.600 0.044 0.000 1.303 703 S CA -0.738 57.487 58.200 0.042 0.000 1.000 703 S CB 0.420 63.641 63.200 0.035 0.000 0.935 703 S HN 0.430 nan 8.310 nan 0.000 0.551 704 P HA -0.053 nan 4.420 nan 0.000 0.216 704 P C 1.547 178.879 177.300 0.055 0.000 1.150 704 P CA 1.911 65.035 63.100 0.040 0.000 0.837 704 P CB -0.281 31.439 31.700 0.033 0.000 0.786 705 A N -0.725 122.130 122.820 0.058 0.000 1.902 705 A HA -0.155 4.165 4.320 0.001 0.000 0.217 705 A C 2.330 179.975 177.584 0.102 0.000 1.181 705 A CA 1.786 53.872 52.037 0.080 0.000 0.623 705 A CB -1.643 17.387 19.000 0.051 0.000 0.818 705 A HN 0.055 nan 8.150 nan 0.000 0.443 706 V N 0.210 120.183 119.914 0.098 0.000 2.453 706 V HA -0.223 3.897 4.120 0.001 0.000 0.247 706 V C 2.390 178.511 176.094 0.045 0.000 1.048 706 V CA 1.721 64.094 62.300 0.121 0.000 1.049 706 V CB -0.653 31.261 31.823 0.153 0.000 0.672 706 V HN 0.571 nan 8.190 nan 0.000 0.457 707 I N 0.404 120.995 120.570 0.035 0.000 2.151 707 I HA -0.299 3.871 4.170 0.001 0.000 0.243 707 I C 2.250 178.362 176.117 -0.008 0.000 1.080 707 I CA 1.866 63.171 61.300 0.007 0.000 1.339 707 I CB -0.532 37.479 38.000 0.018 0.000 1.039 707 I HN 0.330 nan 8.210 nan 0.000 0.409 708 D N -0.232 120.187 120.400 0.032 0.000 2.144 708 D HA -0.197 4.443 4.640 0.001 0.000 0.200 708 D C 1.986 178.199 176.300 -0.144 0.000 0.978 708 D CA 1.094 55.121 54.000 0.045 0.000 0.833 708 D CB -0.346 40.576 40.800 0.204 0.000 0.961 708 D HN 0.301 nan 8.370 nan 0.000 0.470 709 Y N 1.698 121.732 120.300 -0.444 0.000 2.200 709 Y HA -0.142 4.408 4.550 0.001 0.000 0.290 709 Y C 2.231 177.752 175.900 -0.631 0.000 1.137 709 Y CA 0.512 58.032 58.100 -0.966 0.000 1.163 709 Y CB -0.626 37.443 38.460 -0.652 0.000 0.988 709 Y HN -0.203 nan 8.280 nan 0.000 0.518 710 V N 1.073 120.816 119.914 -0.286 0.000 2.407 710 V HA -0.306 3.815 4.120 0.001 0.000 0.248 710 V C 2.183 178.148 176.094 -0.215 0.000 1.055 710 V CA 2.011 64.145 62.300 -0.276 0.000 1.049 710 V CB -0.649 31.068 31.823 -0.177 0.000 0.662 710 V HN 0.385 nan 8.190 nan 0.000 0.455 711 N N 0.248 118.851 118.700 -0.160 0.000 2.120 711 N HA -0.182 4.558 4.740 0.001 0.000 0.188 711 N C 1.956 177.398 175.510 -0.114 0.000 1.024 711 N CA 1.397 54.384 53.050 -0.105 0.000 0.852 711 N CB -0.470 37.988 38.487 -0.049 0.000 1.003 711 N HN 0.354 nan 8.380 nan 0.000 0.424 712 R N 1.230 121.628 120.500 -0.172 0.000 2.081 712 R HA 0.076 4.416 4.340 0.001 0.000 0.235 712 R C 2.076 178.263 176.300 -0.188 0.000 1.131 712 R CA 1.022 57.042 56.100 -0.134 0.000 0.960 712 R CB -0.747 29.482 30.300 -0.118 0.000 0.856 712 R HN 0.221 nan 8.270 nan 0.000 0.436 713 L N 0.218 121.256 121.223 -0.309 0.000 2.131 713 L HA -0.122 4.219 4.340 0.001 0.000 0.210 713 L C 2.240 179.003 176.870 -0.178 0.000 1.092 713 L CA 1.626 56.280 54.840 -0.311 0.000 0.759 713 L CB -0.441 41.379 42.059 -0.398 0.000 0.903 713 L HN 0.329 nan 8.230 nan 0.000 0.435 714 E N -0.135 119.973 120.200 -0.153 0.000 2.150 714 E HA -0.194 4.156 4.350 0.001 0.000 0.193 714 E C 2.038 178.599 176.600 -0.065 0.000 0.985 714 E CA 0.803 57.144 56.400 -0.099 0.000 0.814 714 E CB 0.038 29.684 29.700 -0.091 0.000 0.752 714 E HN 0.527 nan 8.360 nan 0.000 0.466 715 E N 0.724 120.890 120.200 -0.058 0.000 2.051 715 E HA -0.179 4.172 4.350 0.001 0.000 0.192 715 E C 2.208 178.798 176.600 -0.016 0.000 0.991 715 E CA 0.847 57.233 56.400 -0.023 0.000 0.799 715 E CB -0.111 29.589 29.700 0.000 0.000 0.748 715 E HN 0.278 nan 8.360 nan 0.000 0.449 716 I N 0.912 121.464 120.570 -0.029 0.000 2.208 716 I HA -0.297 3.873 4.170 0.001 0.000 0.245 716 I C 2.817 178.925 176.117 -0.015 0.000 1.097 716 I CA 1.044 62.337 61.300 -0.012 0.000 1.363 716 I CB -0.294 37.684 38.000 -0.037 0.000 1.051 716 I HN 0.071 nan 8.210 nan 0.000 0.413 717 R N 0.992 121.472 120.500 -0.033 0.000 2.083 717 R HA -0.213 4.127 4.340 0.001 0.000 0.237 717 R C 1.800 178.090 176.300 -0.016 0.000 1.137 717 R CA 2.207 58.294 56.100 -0.022 0.000 0.951 717 R CB -0.208 30.071 30.300 -0.035 0.000 0.851 717 R HN 0.274 nan 8.270 nan 0.000 0.434 718 D N 0.136 120.524 120.400 -0.020 0.000 2.178 718 D HA -0.086 4.554 4.640 0.001 0.000 0.202 718 D C 1.172 177.465 176.300 -0.012 0.000 0.974 718 D CA 0.913 54.904 54.000 -0.015 0.000 0.841 718 D CB -0.225 40.565 40.800 -0.016 0.000 0.953 718 D HN 0.261 nan 8.370 nan 0.000 0.478 719 N N -0.115 118.580 118.700 -0.010 0.000 2.412 719 N HA -0.023 4.718 4.740 0.001 0.000 0.184 719 N C 0.316 175.815 175.510 -0.019 0.000 1.101 719 N CA 0.126 53.170 53.050 -0.010 0.000 0.881 719 N CB 0.873 39.360 38.487 -0.000 0.000 0.969 719 N HN -0.148 nan 8.380 nan 0.000 0.459 720 V N 1.034 120.937 119.914 -0.018 0.000 5.658 720 V HA -0.222 3.898 4.120 0.001 0.000 0.312 720 V C -0.029 176.027 176.094 -0.063 0.000 0.480 720 V CA 0.612 62.894 62.300 -0.029 0.000 0.684 720 V CB -1.847 29.960 31.823 -0.026 0.000 0.426 720 V HN 0.325 nan 8.190 nan 0.000 1.241 721 D N 1.287 121.666 120.400 -0.035 0.000 2.498 721 D HA 0.375 5.015 4.640 0.001 0.000 0.229 721 D C 1.461 177.707 176.300 -0.090 0.000 1.188 721 D CA 0.875 54.856 54.000 -0.031 0.000 1.028 721 D CB 0.873 41.720 40.800 0.079 0.000 1.087 721 D HN 0.431 nan 8.370 nan 0.000 0.510 722 G N 3.866 112.474 108.800 -0.319 0.000 2.446 722 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 722 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 722 G C -0.763 174.000 174.900 -0.228 0.000 1.168 722 G CA 0.301 45.067 45.100 -0.557 0.000 0.771 722 G HN 0.430 nan 8.290 nan 0.000 0.551 723 P HA 0.060 nan 4.420 nan 0.000 0.217 723 P C 2.150 179.492 177.300 0.070 0.000 1.151 723 P CA 1.720 64.887 63.100 0.111 0.000 0.828 723 P CB -0.058 31.716 31.700 0.124 0.000 0.788 724 A N -0.068 122.757 122.820 0.008 0.000 1.930 724 A HA -0.142 4.178 4.320 0.001 0.000 0.217 724 A C 2.096 179.803 177.584 0.206 0.000 1.175 724 A CA 1.093 53.127 52.037 -0.005 0.000 0.627 724 A CB -1.646 17.364 19.000 0.018 0.000 0.815 724 A HN 0.127 nan 8.150 nan 0.000 0.443 725 L N 0.219 121.551 121.223 0.181 0.000 2.027 725 L HA -0.096 4.244 4.340 0.001 0.000 0.206 725 L C 2.353 179.411 176.870 0.313 0.000 1.074 725 L CA 1.990 56.974 54.840 0.239 0.000 0.745 725 L CB -0.880 41.282 42.059 0.172 0.000 0.898 725 L HN 0.245 nan 8.230 nan 0.000 0.433 726 V N 0.864 120.944 119.914 0.277 0.000 2.392 726 V HA -0.279 3.841 4.120 0.001 0.000 0.249 726 V C 3.034 179.316 176.094 0.314 0.000 1.059 726 V CA 1.477 63.943 62.300 0.275 0.000 1.051 726 V CB -1.080 30.882 31.823 0.232 0.000 0.658 726 V HN 0.603 nan 8.190 nan 0.000 0.455 727 A N -0.566 122.393 122.820 0.231 0.000 1.873 727 A HA -0.319 4.001 4.320 0.001 0.000 0.218 727 A C 2.006 179.719 177.584 0.215 0.000 1.193 727 A CA 2.513 54.656 52.037 0.176 0.000 0.629 727 A CB -0.905 18.113 19.000 0.029 0.000 0.826 727 A HN 0.683 nan 8.150 nan 0.000 0.447 728 H N -2.266 116.944 119.070 0.233 0.000 2.389 728 H HA -0.112 4.444 4.556 0.001 0.000 0.299 728 H C 2.130 177.583 175.328 0.208 0.000 1.081 728 H CA 1.601 57.759 56.048 0.183 0.000 1.345 728 H CB -0.146 29.701 29.762 0.141 0.000 1.393 728 H HN 0.665 nan 8.280 nan 0.000 0.520 729 H N -0.415 118.865 119.070 0.349 0.000 2.353 729 H HA -0.192 4.364 4.556 0.000 0.000 0.300 729 H C 1.985 177.590 175.328 0.461 0.000 1.090 729 H CA 1.876 58.200 56.048 0.461 0.000 1.327 729 H CB -0.290 29.778 29.762 0.511 0.000 1.383 729 H HN 0.480 nan 8.280 nan 0.000 0.508 730 Y N 1.169 121.772 120.300 0.505 0.000 2.114 730 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 730 Y C 2.561 178.583 175.900 0.202 0.000 1.143 730 Y CA 1.756 60.108 58.100 0.421 0.000 1.135 730 Y CB -0.699 37.983 38.460 0.370 0.000 0.980 730 Y HN -0.048 nan 8.280 nan 0.000 0.499 731 V N 1.152 121.074 119.914 0.014 0.000 2.287 731 V HA -0.309 3.812 4.120 0.001 0.000 0.248 731 V C 2.567 178.489 176.094 -0.287 0.000 1.053 731 V CA 2.265 64.428 62.300 -0.228 0.000 1.027 731 V CB -0.616 31.077 31.823 -0.216 0.000 0.646 731 V HN 0.330 nan 8.190 nan 0.000 0.447 732 R N -1.073 119.297 120.500 -0.217 0.000 2.048 732 R HA 0.004 4.345 4.340 0.001 0.000 0.224 732 R C 2.204 178.391 176.300 -0.189 0.000 1.163 732 R CA 1.500 57.466 56.100 -0.224 0.000 0.956 732 R CB -1.083 28.941 30.300 -0.460 0.000 0.849 732 R HN 0.550 nan 8.270 nan 0.000 0.435 733 Y N 0.607 120.873 120.300 -0.055 0.000 2.263 733 Y HA -0.085 4.465 4.550 0.001 0.000 0.292 733 Y C 2.154 177.893 175.900 -0.268 0.000 1.130 733 Y CA 0.545 58.565 58.100 -0.132 0.000 1.179 733 Y CB -0.538 37.740 38.460 -0.303 0.000 0.998 733 Y HN -0.040 nan 8.280 nan 0.000 0.532 734 L N -0.200 120.883 121.223 -0.232 0.000 2.156 734 L HA 0.012 4.352 4.340 0.001 0.000 0.208 734 L C 2.341 179.112 176.870 -0.166 0.000 1.095 734 L CA 1.845 56.491 54.840 -0.324 0.000 0.770 734 L CB -1.025 40.809 42.059 -0.376 0.000 0.914 734 L HN 0.192 nan 8.230 nan 0.000 0.439 735 G N -1.279 107.454 108.800 -0.111 0.000 2.402 735 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 735 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 735 G C 1.255 176.229 174.900 0.124 0.000 1.162 735 G CA 0.719 45.843 45.100 0.041 0.000 0.777 735 G HN 0.366 nan 8.290 nan 0.000 0.539 736 D N 0.718 121.205 120.400 0.146 0.000 2.123 736 D HA -0.086 4.554 4.640 0.001 0.000 0.196 736 D C 2.543 178.960 176.300 0.195 0.000 0.992 736 D CA 0.588 54.730 54.000 0.235 0.000 0.833 736 D CB -0.272 40.671 40.800 0.238 0.000 0.954 736 D HN 0.295 nan 8.370 nan 0.000 0.455 737 L N 0.148 121.363 121.223 -0.013 0.000 2.291 737 L HA -0.076 4.265 4.340 0.001 0.000 0.214 737 L C 2.172 179.037 176.870 -0.009 0.000 1.120 737 L CA 0.676 55.439 54.840 -0.128 0.000 0.799 737 L CB 0.030 41.909 42.059 -0.300 0.000 0.925 737 L HN -0.065 nan 8.230 nan 0.000 0.446 738 S N -1.104 114.616 115.700 0.034 0.000 2.591 738 S HA 0.128 4.598 4.470 0.001 0.000 0.235 738 S C 1.717 176.367 174.600 0.084 0.000 1.074 738 S CA 0.616 58.843 58.200 0.045 0.000 0.925 738 S CB 0.462 63.678 63.200 0.027 0.000 0.818 738 S HN 0.445 nan 8.310 nan 0.000 0.535 739 G N 0.572 109.450 108.800 0.130 0.000 2.939 739 G HA2 0.305 4.265 3.960 0.001 0.000 0.216 739 G HA3 0.305 4.265 3.960 0.001 0.000 0.216 739 G C 1.266 176.263 174.900 0.161 0.000 1.125 739 G CA 0.528 45.717 45.100 0.148 0.000 0.766 739 G HN 0.498 nan 8.290 nan 0.000 0.541 740 G N 1.585 110.528 108.800 0.238 0.000 2.469 740 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 740 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 740 G C 1.773 176.721 174.900 0.080 0.000 1.136 740 G CA 1.445 46.758 45.100 0.355 0.000 0.759 740 G HN 0.524 nan 8.290 nan 0.000 0.562 741 Q N 0.734 120.577 119.800 0.072 0.000 2.297 741 Q HA 0.024 4.364 4.340 0.001 0.000 0.204 741 Q C 2.370 178.315 176.000 -0.091 0.000 0.962 741 Q CA 1.291 57.087 55.803 -0.011 0.000 0.879 741 Q CB -0.888 27.875 28.738 0.043 0.000 0.947 741 Q HN 0.360 nan 8.270 nan 0.000 0.462 742 V N 1.549 121.428 119.914 -0.059 0.000 2.379 742 V HA -0.194 3.926 4.120 0.001 0.000 0.245 742 V C 2.534 178.543 176.094 -0.143 0.000 1.044 742 V CA 1.220 63.475 62.300 -0.075 0.000 1.036 742 V CB -0.459 31.351 31.823 -0.022 0.000 0.664 742 V HN 0.228 nan 8.190 nan 0.000 0.453 743 I N 1.007 121.470 120.570 -0.177 0.000 2.179 743 I HA -0.215 3.955 4.170 0.001 0.000 0.242 743 I C 2.759 178.604 176.117 -0.453 0.000 1.088 743 I CA 1.999 63.146 61.300 -0.255 0.000 1.357 743 I CB -1.830 36.071 38.000 -0.165 0.000 1.051 743 I HN 0.304 nan 8.210 nan 0.000 0.409 744 A N 1.329 123.733 122.820 -0.693 0.000 1.883 744 A HA -0.268 4.052 4.320 0.001 0.000 0.217 744 A C 2.474 179.867 177.584 -0.319 0.000 1.186 744 A CA 2.281 53.969 52.037 -0.581 0.000 0.624 744 A CB -0.679 18.049 19.000 -0.454 0.000 0.822 744 A HN 0.408 nan 8.150 nan 0.000 0.444 745 R N -0.819 119.534 120.500 -0.245 0.000 2.096 745 R HA -0.089 4.251 4.340 0.001 0.000 0.235 745 R C 1.867 178.019 176.300 -0.246 0.000 1.127 745 R CA 2.097 58.077 56.100 -0.201 0.000 0.968 745 R CB -0.462 29.747 30.300 -0.153 0.000 0.861 745 R HN 0.391 nan 8.270 nan 0.000 0.440 746 M N -0.206 119.248 119.600 -0.242 0.000 2.229 746 M HA -0.051 4.429 4.480 0.001 0.000 0.264 746 M C 1.862 177.983 176.300 -0.298 0.000 1.063 746 M CA 1.349 56.505 55.300 -0.241 0.000 1.114 746 M CB -0.687 31.861 32.600 -0.087 0.000 1.387 746 M HN 0.215 nan 8.290 nan 0.000 0.420 747 M N -0.240 119.173 119.600 -0.311 0.000 2.175 747 M HA -0.130 4.350 4.480 0.001 0.000 0.264 747 M C 2.059 178.213 176.300 -0.244 0.000 1.063 747 M CA 1.495 56.607 55.300 -0.313 0.000 1.119 747 M CB -1.297 30.933 32.600 -0.618 0.000 1.377 747 M HN 0.354 nan 8.290 nan 0.000 0.415 748 Q N -0.419 119.236 119.800 -0.241 0.000 2.050 748 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 748 Q C 2.258 178.128 176.000 -0.217 0.000 0.980 748 Q CA 1.668 57.364 55.803 -0.180 0.000 0.840 748 Q CB -0.152 28.493 28.738 -0.155 0.000 0.898 748 Q HN 0.404 nan 8.270 nan 0.000 0.424 749 R N -0.313 119.996 120.500 -0.319 0.000 2.070 749 R HA -0.163 4.178 4.340 0.001 0.000 0.232 749 R C 2.168 178.189 176.300 -0.465 0.000 1.138 749 R CA 1.665 57.515 56.100 -0.416 0.000 0.936 749 R CB -0.071 29.864 30.300 -0.608 0.000 0.839 749 R HN 0.380 nan 8.270 nan 0.000 0.429 750 H N -1.665 117.148 119.070 -0.428 0.000 2.403 750 H HA -0.052 4.504 4.556 0.000 0.000 0.298 750 H C 0.985 175.994 175.328 -0.531 0.000 1.059 750 H CA 1.460 57.132 56.048 -0.628 0.000 1.363 750 H CB 0.155 29.271 29.762 -1.076 0.000 1.410 750 H HN 0.430 nan 8.280 nan 0.000 0.528 751 Y N -1.222 119.076 120.300 -0.005 0.000 2.527 751 Y HA 0.292 4.842 4.550 0.000 0.000 0.247 751 Y C 1.673 177.549 175.900 -0.041 0.000 1.138 751 Y CA -0.004 58.083 58.100 -0.023 0.000 1.228 751 Y CB 1.119 39.555 38.460 -0.039 0.000 1.252 751 Y HN 0.184 nan 8.280 nan 0.000 0.531 752 G N 1.388 110.199 108.800 0.017 0.000 2.203 752 G HA2 -0.311 3.650 3.960 0.001 0.000 0.263 752 G HA3 -0.311 3.650 3.960 0.001 0.000 0.263 752 G C 0.107 175.015 174.900 0.014 0.000 1.012 752 G CA 0.274 45.373 45.100 -0.002 0.000 0.749 752 G HN 0.140 nan 8.290 nan 0.000 0.512 753 V N 1.005 120.931 119.914 0.020 0.000 2.644 753 V HA 0.146 4.266 4.120 0.001 0.000 0.305 753 V C 1.078 177.170 176.094 -0.003 0.000 1.053 753 V CA 0.362 62.670 62.300 0.014 0.000 1.186 753 V CB 0.877 32.683 31.823 -0.028 0.000 0.895 753 V HN 0.526 nan 8.190 nan 0.000 0.490 754 D N 7.562 127.973 120.400 0.018 0.000 2.382 754 D HA 0.130 4.770 4.640 0.001 0.000 0.245 754 D C -1.163 175.146 176.300 0.015 0.000 1.120 754 D CA -1.909 52.096 54.000 0.009 0.000 0.890 754 D CB 1.556 42.365 40.800 0.014 0.000 1.201 754 D HN 0.234 nan 8.370 nan 0.000 0.433 755 P HA -0.163 nan 4.420 nan 0.000 0.216 755 P C 0.625 177.934 177.300 0.015 0.000 1.150 755 P CA 1.097 64.198 63.100 0.002 0.000 0.843 755 P CB 0.215 31.899 31.700 -0.027 0.000 0.787 756 E N -0.398 119.806 120.200 0.007 0.000 2.472 756 E HA -0.028 4.322 4.350 0.001 0.000 0.200 756 E C 1.595 178.213 176.600 0.031 0.000 1.046 756 E CA 0.787 57.192 56.400 0.008 0.000 0.871 756 E CB -0.650 29.049 29.700 -0.001 0.000 0.806 756 E HN 0.290 nan 8.360 nan 0.000 0.533 757 A N 0.176 123.033 122.820 0.061 0.000 2.423 757 A HA 0.259 4.580 4.320 0.001 0.000 0.246 757 A C 1.297 178.990 177.584 0.181 0.000 1.278 757 A CA -0.177 51.914 52.037 0.090 0.000 0.903 757 A CB 0.088 19.151 19.000 0.105 0.000 0.997 757 A HN 0.125 nan 8.150 nan 0.000 0.510 758 L N -1.010 120.324 121.223 0.185 0.000 3.202 758 L HA 0.223 4.564 4.340 0.001 0.000 0.278 758 L C 1.953 178.975 176.870 0.253 0.000 1.268 758 L CA 0.138 55.181 54.840 0.338 0.000 1.034 758 L CB 0.529 42.762 42.059 0.289 0.000 1.407 758 L HN 0.403 nan 8.230 nan 0.000 0.581 759 G N 0.395 109.266 108.800 0.119 0.000 2.485 759 G HA2 -0.346 3.614 3.960 0.001 0.000 0.221 759 G HA3 -0.346 3.614 3.960 0.001 0.000 0.221 759 G C 1.341 176.207 174.900 -0.057 0.000 1.115 759 G CA 0.564 45.693 45.100 0.048 0.000 0.751 759 G HN 0.423 nan 8.290 nan 0.000 0.567 760 F N 0.696 120.486 119.950 -0.268 0.000 2.154 760 F HA -0.137 4.390 4.527 0.000 0.000 0.301 760 F C 1.996 177.382 175.800 -0.690 0.000 1.087 760 F CA 1.247 58.909 58.000 -0.562 0.000 1.274 760 F CB -0.065 38.517 39.000 -0.696 0.000 1.009 760 F HN 0.254 nan 8.300 nan 0.000 0.485 761 Y N -2.103 118.106 120.300 -0.152 0.000 2.490 761 Y HA 0.074 4.624 4.550 0.001 0.000 0.281 761 Y C 0.279 176.096 175.900 -0.139 0.000 1.174 761 Y CA 0.242 58.254 58.100 -0.146 0.000 1.295 761 Y CB -0.413 38.104 38.460 0.096 0.000 1.062 761 Y HN 0.056 nan 8.280 nan 0.000 0.522 762 H N -0.587 118.322 119.070 -0.268 0.000 2.481 762 H HA 0.374 4.930 4.556 0.000 0.000 0.333 762 H C -1.594 173.481 175.328 -0.420 0.000 1.066 762 H CA -1.500 54.446 56.048 -0.170 0.000 1.209 762 H CB 0.351 30.070 29.762 -0.073 0.000 1.445 762 H HN -0.111 nan 8.280 nan 0.000 0.488 763 F N 3.661 123.264 119.950 -0.579 0.000 2.313 763 F HA 0.172 4.699 4.527 0.000 0.000 0.369 763 F C 0.402 175.804 175.800 -0.664 0.000 1.109 763 F CA -0.845 56.832 58.000 -0.537 0.000 1.132 763 F CB 0.831 39.584 39.000 -0.412 0.000 1.291 763 F HN 0.591 nan 8.300 nan 0.000 0.496 764 E N 1.916 121.858 120.200 -0.430 0.000 2.417 764 E HA 0.391 4.742 4.350 0.001 0.000 0.261 764 E C 1.170 177.701 176.600 -0.116 0.000 1.000 764 E CA 1.177 57.438 56.400 -0.233 0.000 0.919 764 E CB 0.445 30.121 29.700 -0.040 0.000 0.955 764 E HN 0.810 nan 8.360 nan 0.000 0.455 765 G N 4.619 113.375 108.800 -0.073 0.000 2.336 765 G HA2 -0.302 3.658 3.960 0.001 0.000 0.233 765 G HA3 -0.302 3.658 3.960 0.001 0.000 0.233 765 G C 0.485 175.349 174.900 -0.060 0.000 1.053 765 G CA 0.013 45.089 45.100 -0.040 0.000 0.625 765 G HN 0.588 nan 8.290 nan 0.000 0.511 766 I N 3.102 123.594 120.570 -0.131 0.000 2.725 766 I HA 0.321 4.491 4.170 0.001 0.000 0.296 766 I C 1.390 177.457 176.117 -0.083 0.000 1.155 766 I CA 0.338 61.519 61.300 -0.198 0.000 1.450 766 I CB 0.187 37.911 38.000 -0.460 0.000 1.478 766 I HN 0.478 nan 8.210 nan 0.000 0.642 767 A N 6.009 128.824 122.820 -0.008 0.000 2.524 767 A HA 0.445 4.766 4.320 0.001 0.000 0.250 767 A C 0.973 178.584 177.584 0.046 0.000 1.078 767 A CA 0.309 52.362 52.037 0.027 0.000 0.761 767 A CB -0.090 18.938 19.000 0.045 0.000 1.012 767 A HN 0.905 nan 8.150 nan 0.000 0.500 768 K N 2.182 122.606 120.400 0.039 0.000 5.422 768 K HA -0.120 4.201 4.320 0.001 0.000 0.441 768 K C 0.283 176.923 176.600 0.066 0.000 1.132 768 K CA 1.047 57.365 56.287 0.052 0.000 1.304 768 K CB -2.640 29.895 32.500 0.059 0.000 1.710 768 K HN 1.007 nan 8.250 nan 0.000 0.405 769 L N -0.227 121.019 121.223 0.038 0.000 2.083 769 L HA -0.208 4.132 4.340 0.001 0.000 0.209 769 L C 2.863 179.776 176.870 0.072 0.000 1.083 769 L CA 2.345 57.203 54.840 0.030 0.000 0.752 769 L CB -0.102 41.956 42.059 -0.001 0.000 0.899 769 L HN 0.858 nan 8.230 nan 0.000 0.433 770 K N -0.240 120.195 120.400 0.058 0.000 2.057 770 K HA -0.172 4.149 4.320 0.001 0.000 0.207 770 K C 1.857 178.497 176.600 0.068 0.000 1.049 770 K CA 1.623 57.944 56.287 0.056 0.000 0.931 770 K CB -0.518 32.007 32.500 0.042 0.000 0.714 770 K HN 0.112 nan 8.250 nan 0.000 0.440 771 V N 0.017 119.974 119.914 0.073 0.000 2.379 771 V HA -0.176 3.944 4.120 0.001 0.000 0.245 771 V C 1.887 178.031 176.094 0.083 0.000 1.044 771 V CA 1.795 64.133 62.300 0.064 0.000 1.036 771 V CB -0.507 31.348 31.823 0.053 0.000 0.664 771 V HN 0.503 nan 8.190 nan 0.000 0.453 772 Y N 1.332 121.632 120.300 0.000 0.000 2.097 772 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 772 Y C 2.524 178.445 175.900 0.035 0.000 1.152 772 Y CA 2.559 60.661 58.100 0.002 0.000 1.136 772 Y CB -0.209 38.222 38.460 -0.048 0.000 0.975 772 Y HN 0.234 nan 8.280 nan 0.000 0.498 773 K N -0.165 120.358 120.400 0.206 0.000 2.089 773 K HA -0.247 4.074 4.320 0.001 0.000 0.210 773 K C 1.636 178.299 176.600 0.106 0.000 1.048 773 K CA 1.834 58.200 56.287 0.132 0.000 0.926 773 K CB -0.348 32.204 32.500 0.087 0.000 0.714 773 K HN 0.397 nan 8.250 nan 0.000 0.448 774 D N 0.800 121.237 120.400 0.062 0.000 2.084 774 D HA -0.145 4.496 4.640 0.001 0.000 0.194 774 D C 1.859 178.164 176.300 0.008 0.000 0.990 774 D CA 1.195 55.219 54.000 0.040 0.000 0.826 774 D CB -0.223 40.592 40.800 0.025 0.000 0.971 774 D HN 0.295 nan 8.370 nan 0.000 0.453 775 E N -0.508 119.665 120.200 -0.044 0.000 2.085 775 E HA -0.215 4.135 4.350 0.001 0.000 0.194 775 E C 2.026 178.552 176.600 -0.125 0.000 0.994 775 E CA 0.728 57.062 56.400 -0.110 0.000 0.801 775 E CB -0.207 29.382 29.700 -0.186 0.000 0.743 775 E HN 0.369 nan 8.360 nan 0.000 0.453 776 Y N 1.428 121.577 120.300 -0.251 0.000 2.181 776 Y HA -0.195 4.356 4.550 0.000 0.000 0.288 776 Y C 2.207 178.084 175.900 -0.039 0.000 1.146 776 Y CA 1.596 59.599 58.100 -0.162 0.000 1.164 776 Y CB 0.084 38.489 38.460 -0.092 0.000 0.982 776 Y HN -0.151 nan 8.280 nan 0.000 0.515 777 R N -0.071 120.523 120.500 0.156 0.000 2.096 777 R HA -0.149 4.191 4.340 0.001 0.000 0.235 777 R C 2.074 178.356 176.300 -0.030 0.000 1.127 777 R CA 1.425 57.584 56.100 0.097 0.000 0.968 777 R CB -0.187 30.190 30.300 0.128 0.000 0.861 777 R HN 0.360 nan 8.270 nan 0.000 0.440 778 E N 0.801 120.971 120.200 -0.050 0.000 2.150 778 E HA -0.137 4.213 4.350 0.001 0.000 0.193 778 E C 1.747 178.276 176.600 -0.119 0.000 0.985 778 E CA 1.054 57.411 56.400 -0.072 0.000 0.814 778 E CB 0.086 29.751 29.700 -0.058 0.000 0.752 778 E HN 0.312 nan 8.360 nan 0.000 0.466 779 K N 0.532 120.826 120.400 -0.177 0.000 2.032 779 K HA -0.089 4.232 4.320 0.001 0.000 0.209 779 K C 2.365 178.823 176.600 -0.236 0.000 1.048 779 K CA 0.968 57.118 56.287 -0.229 0.000 0.927 779 K CB -0.229 32.087 32.500 -0.308 0.000 0.712 779 K HN 0.068 nan 8.250 nan 0.000 0.441 780 L N 1.280 122.346 121.223 -0.262 0.000 2.012 780 L HA -0.255 4.086 4.340 0.001 0.000 0.210 780 L C 1.985 178.779 176.870 -0.127 0.000 1.073 780 L CA 1.118 55.843 54.840 -0.193 0.000 0.748 780 L CB -0.676 41.292 42.059 -0.152 0.000 0.891 780 L HN 0.246 nan 8.230 nan 0.000 0.431 781 N N 0.132 118.771 118.700 -0.101 0.000 2.223 781 N HA -0.147 4.594 4.740 0.001 0.000 0.185 781 N C 1.296 176.761 175.510 -0.076 0.000 1.016 781 N CA 1.066 54.072 53.050 -0.074 0.000 0.863 781 N CB -0.386 38.069 38.487 -0.054 0.000 0.983 781 N HN 0.383 nan 8.380 nan 0.000 0.429 782 N N 0.446 119.088 118.700 -0.096 0.000 2.270 782 N HA 0.022 4.763 4.740 0.001 0.000 0.198 782 N C -0.126 175.317 175.510 -0.112 0.000 1.117 782 N CA -0.169 52.825 53.050 -0.093 0.000 0.845 782 N CB 0.315 38.747 38.487 -0.092 0.000 0.980 782 N HN 0.159 nan 8.380 nan 0.000 0.486 783 L N 2.104 123.249 121.223 -0.130 0.000 2.360 783 L HA 0.117 4.457 4.340 0.001 0.000 0.276 783 L C 0.063 176.871 176.870 -0.103 0.000 1.121 783 L CA -0.286 54.456 54.840 -0.163 0.000 0.845 783 L CB 0.327 42.272 42.059 -0.191 0.000 1.143 783 L HN 0.021 nan 8.230 nan 0.000 0.452 784 E N 6.515 126.656 120.200 -0.098 0.000 2.129 784 E HA 0.348 4.698 4.350 0.001 0.000 0.283 784 E C -1.029 175.578 176.600 0.012 0.000 1.080 784 E CA 0.053 56.431 56.400 -0.038 0.000 0.867 784 E CB 0.578 30.259 29.700 -0.032 0.000 1.056 784 E HN 0.505 nan 8.360 nan 0.000 0.404 785 L N 2.348 123.590 121.223 0.031 0.000 2.386 785 L HA 0.334 4.674 4.340 0.001 0.000 0.271 785 L C 0.346 177.249 176.870 0.055 0.000 0.993 785 L CA -0.940 53.946 54.840 0.077 0.000 0.819 785 L CB 2.041 44.146 42.059 0.078 0.000 1.294 785 L HN 0.526 nan 8.230 nan 0.000 0.414 786 S N -0.342 115.396 115.700 0.064 0.000 2.624 786 S HA 0.119 4.589 4.470 0.001 0.000 0.263 786 S C 0.549 175.173 174.600 0.040 0.000 1.287 786 S CA -0.587 57.639 58.200 0.043 0.000 0.990 786 S CB 1.148 64.371 63.200 0.039 0.000 0.950 786 S HN 0.622 nan 8.310 nan 0.000 0.561 787 D N 1.150 121.567 120.400 0.028 0.000 2.133 787 D HA -0.133 4.507 4.640 0.001 0.000 0.192 787 D C 1.819 178.139 176.300 0.034 0.000 1.001 787 D CA 1.986 56.002 54.000 0.026 0.000 0.844 787 D CB -0.422 40.388 40.800 0.017 0.000 0.944 787 D HN 0.758 nan 8.370 nan 0.000 0.447 788 E N 0.274 120.493 120.200 0.032 0.000 2.106 788 E HA -0.106 4.244 4.350 0.001 0.000 0.192 788 E C 2.195 178.836 176.600 0.069 0.000 0.984 788 E CA 0.695 57.115 56.400 0.033 0.000 0.806 788 E CB -0.093 29.611 29.700 0.007 0.000 0.750 788 E HN 0.378 nan 8.360 nan 0.000 0.458 789 Q N -0.077 119.767 119.800 0.074 0.000 2.079 789 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 789 Q C 2.273 178.348 176.000 0.126 0.000 0.974 789 Q CA 0.963 56.836 55.803 0.117 0.000 0.840 789 Q CB -0.055 28.755 28.738 0.120 0.000 0.898 789 Q HN 0.122 nan 8.270 nan 0.000 0.430 790 R N 0.705 121.258 120.500 0.087 0.000 2.075 790 R HA -0.187 4.154 4.340 0.001 0.000 0.232 790 R C 2.003 178.339 176.300 0.059 0.000 1.126 790 R CA 1.521 57.658 56.100 0.062 0.000 0.963 790 R CB 0.059 30.381 30.300 0.036 0.000 0.858 790 R HN 0.100 nan 8.270 nan 0.000 0.435 791 E N -0.366 119.875 120.200 0.069 0.000 2.077 791 E HA -0.233 4.117 4.350 0.001 0.000 0.193 791 E C 1.762 178.425 176.600 0.105 0.000 0.989 791 E CA 1.785 58.225 56.400 0.068 0.000 0.800 791 E CB -0.241 29.494 29.700 0.057 0.000 0.746 791 E HN 0.439 nan 8.360 nan 0.000 0.452 792 H N -0.098 118.985 119.070 0.021 0.000 2.357 792 H HA 0.008 4.564 4.556 0.000 0.000 0.301 792 H C 2.065 177.417 175.328 0.041 0.000 1.082 792 H CA 1.682 57.747 56.048 0.027 0.000 1.342 792 H CB -0.414 29.361 29.762 0.021 0.000 1.389 792 H HN 0.282 nan 8.280 nan 0.000 0.511 793 L N -0.296 120.913 121.223 -0.024 0.000 2.012 793 L HA -0.192 4.148 4.340 0.001 0.000 0.210 793 L C 2.161 179.000 176.870 -0.051 0.000 1.073 793 L CA 1.578 56.383 54.840 -0.059 0.000 0.748 793 L CB -0.304 41.771 42.059 0.028 0.000 0.891 793 L HN 0.339 nan 8.230 nan 0.000 0.431 794 L N -0.546 120.665 121.223 -0.019 0.000 2.093 794 L HA -0.226 4.115 4.340 0.001 0.000 0.208 794 L C 2.615 179.474 176.870 -0.017 0.000 1.085 794 L CA 1.281 56.109 54.840 -0.021 0.000 0.755 794 L CB -0.426 41.624 42.059 -0.014 0.000 0.904 794 L HN 0.232 nan 8.230 nan 0.000 0.435 795 K N -0.225 120.167 120.400 -0.014 0.000 2.097 795 K HA -0.219 4.102 4.320 0.001 0.000 0.205 795 K C 2.030 178.609 176.600 -0.035 0.000 1.050 795 K CA 1.253 57.535 56.287 -0.009 0.000 0.938 795 K CB -0.008 32.510 32.500 0.029 0.000 0.718 795 K HN 0.095 nan 8.250 nan 0.000 0.442 796 E N 1.001 121.149 120.200 -0.087 0.000 2.106 796 E HA -0.115 4.235 4.350 0.001 0.000 0.192 796 E C 1.731 178.268 176.600 -0.106 0.000 0.984 796 E CA 1.210 57.553 56.400 -0.095 0.000 0.806 796 E CB -0.071 29.538 29.700 -0.152 0.000 0.750 796 E HN 0.288 nan 8.360 nan 0.000 0.458 797 A N -0.406 122.387 122.820 -0.044 0.000 1.902 797 A HA -0.199 4.121 4.320 0.001 0.000 0.217 797 A C 2.454 180.117 177.584 0.131 0.000 1.181 797 A CA 2.085 54.155 52.037 0.056 0.000 0.623 797 A CB -1.113 17.967 19.000 0.132 0.000 0.818 797 A HN 0.342 nan 8.150 nan 0.000 0.443 798 T N 0.069 114.663 114.554 0.067 0.000 2.720 798 T HA -0.135 4.215 4.350 0.001 0.000 0.268 798 T C 1.540 176.244 174.700 0.006 0.000 1.037 798 T CA 1.701 63.834 62.100 0.055 0.000 1.144 798 T CB -0.448 68.418 68.868 -0.003 0.000 0.864 798 T HN 0.477 nan 8.240 nan 0.000 0.444 799 D N 1.069 121.426 120.400 -0.070 0.000 2.144 799 D HA -0.001 4.639 4.640 0.001 0.000 0.199 799 D C 2.264 178.422 176.300 -0.237 0.000 0.984 799 D CA 1.108 54.989 54.000 -0.198 0.000 0.834 799 D CB -0.441 40.289 40.800 -0.118 0.000 0.955 799 D HN 0.407 nan 8.370 nan 0.000 0.465 800 A N -0.077 122.667 122.820 -0.126 0.000 1.933 800 A HA -0.151 4.169 4.320 0.001 0.000 0.218 800 A C 2.066 179.517 177.584 -0.221 0.000 1.175 800 A CA 0.901 52.842 52.037 -0.160 0.000 0.628 800 A CB -0.936 17.792 19.000 -0.454 0.000 0.814 800 A HN 0.159 nan 8.150 nan 0.000 0.444 801 F N -0.189 119.671 119.950 -0.150 0.000 2.134 801 F HA -0.151 4.377 4.527 0.001 0.000 0.299 801 F C 2.455 178.160 175.800 -0.159 0.000 1.097 801 F CA 1.628 59.560 58.000 -0.114 0.000 1.264 801 F CB -0.293 38.695 39.000 -0.020 0.000 1.001 801 F HN 0.034 nan 8.300 nan 0.000 0.479 802 V N -0.411 119.476 119.914 -0.046 0.000 2.287 802 V HA -0.336 3.785 4.120 0.001 0.000 0.248 802 V C 2.158 178.093 176.094 -0.266 0.000 1.053 802 V CA 1.900 64.099 62.300 -0.167 0.000 1.027 802 V CB -0.894 30.750 31.823 -0.298 0.000 0.646 802 V HN 0.236 nan 8.190 nan 0.000 0.447 803 F N 0.491 120.243 119.950 -0.330 0.000 2.120 803 F HA -0.214 4.314 4.527 0.001 0.000 0.300 803 F C 2.547 177.951 175.800 -0.661 0.000 1.095 803 F CA 1.857 59.515 58.000 -0.569 0.000 1.249 803 F CB -0.492 37.852 39.000 -1.093 0.000 0.995 803 F HN 0.200 nan 8.300 nan 0.000 0.480 804 N N -0.804 117.582 118.700 -0.524 0.000 2.142 804 N HA -0.209 4.532 4.740 0.001 0.000 0.186 804 N C 1.749 176.895 175.510 -0.608 0.000 1.023 804 N CA 1.259 53.938 53.050 -0.618 0.000 0.852 804 N CB -0.572 37.557 38.487 -0.597 0.000 0.998 804 N HN 0.452 nan 8.380 nan 0.000 0.424 805 H N 0.692 119.533 119.070 -0.382 0.000 2.352 805 H HA -0.046 4.510 4.556 0.001 0.000 0.299 805 H C 1.966 177.200 175.328 -0.156 0.000 1.097 805 H CA 1.109 57.036 56.048 -0.202 0.000 1.311 805 H CB 0.425 30.183 29.762 -0.005 0.000 1.377 805 H HN 0.081 nan 8.280 nan 0.000 0.504 806 Q N 0.163 119.960 119.800 -0.005 0.000 2.170 806 Q HA -0.107 4.234 4.340 0.001 0.000 0.203 806 Q C 2.575 178.564 176.000 -0.019 0.000 0.976 806 Q CA 0.904 56.704 55.803 -0.004 0.000 0.858 806 Q CB -0.198 28.527 28.738 -0.020 0.000 0.907 806 Q HN 0.399 nan 8.270 nan 0.000 0.433 807 V N 0.542 120.382 119.914 -0.124 0.000 2.287 807 V HA -0.260 3.860 4.120 0.001 0.000 0.248 807 V C 2.006 178.082 176.094 -0.030 0.000 1.053 807 V CA 1.769 64.010 62.300 -0.098 0.000 1.027 807 V CB -0.718 31.021 31.823 -0.140 0.000 0.646 807 V HN 0.185 nan 8.190 nan 0.000 0.447 808 F N 0.663 120.621 119.950 0.013 0.000 2.259 808 F HA 0.069 4.596 4.527 0.000 0.000 0.298 808 F C 2.407 178.176 175.800 -0.051 0.000 1.088 808 F CA 0.570 58.538 58.000 -0.055 0.000 1.358 808 F CB -1.438 37.636 39.000 0.124 0.000 1.040 808 F HN 0.092 nan 8.300 nan 0.000 0.505 809 A N 0.212 123.186 122.820 0.256 0.000 1.902 809 A HA -0.192 4.128 4.320 0.001 0.000 0.217 809 A C 1.985 179.607 177.584 0.063 0.000 1.181 809 A CA 2.086 54.222 52.037 0.165 0.000 0.623 809 A CB -0.874 18.203 19.000 0.128 0.000 0.818 809 A HN 0.252 nan 8.150 nan 0.000 0.443 810 D N 0.014 120.428 120.400 0.023 0.000 2.117 810 D HA -0.116 4.524 4.640 0.001 0.000 0.197 810 D C 1.873 178.132 176.300 -0.068 0.000 0.987 810 D CA 1.023 55.017 54.000 -0.010 0.000 0.829 810 D CB -0.378 40.420 40.800 -0.003 0.000 0.961 810 D HN 0.437 nan 8.370 nan 0.000 0.460 811 L N 0.266 121.371 121.223 -0.196 0.000 2.083 811 L HA -0.060 4.281 4.340 0.001 0.000 0.209 811 L C 2.385 179.075 176.870 -0.300 0.000 1.083 811 L CA 1.314 55.899 54.840 -0.425 0.000 0.752 811 L CB -0.459 40.946 42.059 -1.089 0.000 0.899 811 L HN 0.103 nan 8.230 nan 0.000 0.433 812 G N -0.243 108.468 108.800 -0.148 0.000 2.598 812 G HA2 -0.062 3.898 3.960 0.001 0.000 0.215 812 G HA3 -0.062 3.898 3.960 0.001 0.000 0.215 812 G C 0.903 175.868 174.900 0.108 0.000 1.131 812 G CA 0.733 45.922 45.100 0.149 0.000 0.785 812 G HN 0.364 nan 8.290 nan 0.000 0.539 813 K N 0.000 120.431 120.400 0.052 0.000 2.780 813 K HA 0.000 4.320 4.320 0.001 0.000 0.191 813 K CA 0.000 56.317 56.287 0.050 0.000 0.838 813 K CB 0.000 32.520 32.500 0.034 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543