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 2j1e_1_A DATA FIRST_RESID 626 DATA SEQUENCE PRTVKITASS EETSGENAPA SFASDGDMNT FWHSKWSSPA HEGPHHLTLE DATA SEQUENCE LDNVYEINKV KYAPRQDSKN GRITGYKVSV SLDGENFTEV KTGTLEDNAA DATA SEQUENCE IKFIEFDSVD AKYVRLDVTD SVSDQANGRG KFATAAEVNV HG 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 626 P HA 0.000 nan 4.420 nan 0.000 0.216 626 P C 0.000 177.030 177.300 -0.451 0.000 1.155 626 P CA 0.000 62.483 63.100 -1.029 0.000 0.800 626 P CB 0.000 31.113 31.700 -0.978 0.000 0.726 627 R N 1.042 121.381 120.500 -0.267 0.000 2.308 627 R HA 0.588 4.928 4.340 -0.001 0.000 0.305 627 R C -0.430 175.811 176.300 -0.098 0.000 1.053 627 R CA 0.082 56.111 56.100 -0.119 0.000 0.957 627 R CB 0.500 30.779 30.300 -0.036 0.000 1.022 627 R HN 0.363 nan 8.270 nan 0.000 0.461 628 T N 5.040 119.542 114.554 -0.086 0.000 2.775 628 T HA 0.059 4.408 4.350 -0.001 0.000 0.287 628 T C 1.353 176.031 174.700 -0.036 0.000 0.909 628 T CA -0.446 61.616 62.100 -0.062 0.000 1.081 628 T CB 0.741 69.577 68.868 -0.052 0.000 0.891 628 T HN 0.464 nan 8.240 nan 0.000 0.544 629 V N 3.581 123.473 119.914 -0.037 0.000 2.295 629 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 629 V C 1.136 177.224 176.094 -0.011 0.000 1.049 629 V CA 1.508 63.794 62.300 -0.022 0.000 1.024 629 V CB -0.452 31.353 31.823 -0.031 0.000 0.648 629 V HN 0.897 nan 8.190 nan 0.000 0.447 630 K N -1.216 119.175 120.400 -0.014 0.000 2.575 630 K HA 0.515 4.834 4.320 -0.001 0.000 0.279 630 K C -1.582 175.014 176.600 -0.007 0.000 0.969 630 K CA -0.846 55.440 56.287 -0.002 0.000 0.868 630 K CB 1.927 34.434 32.500 0.012 0.000 1.457 630 K HN -0.018 nan 8.250 nan 0.000 0.426 631 I N 2.513 123.070 120.570 -0.021 0.000 2.378 631 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 631 I C -0.025 176.045 176.117 -0.079 0.000 0.992 631 I CA -0.642 60.622 61.300 -0.060 0.000 1.154 631 I CB 2.000 39.938 38.000 -0.103 0.000 1.315 631 I HN 0.885 nan 8.210 nan 0.000 0.448 632 T N 2.771 117.285 114.554 -0.066 0.000 2.952 632 T HA 0.900 5.249 4.350 -0.001 0.000 0.286 632 T C -0.410 174.182 174.700 -0.180 0.000 1.024 632 T CA -0.741 61.311 62.100 -0.081 0.000 1.029 632 T CB 2.516 71.388 68.868 0.007 0.000 1.094 632 T HN 0.717 nan 8.240 nan 0.000 0.515 633 A N 0.537 123.234 122.820 -0.204 0.000 2.594 633 A HA 0.684 5.003 4.320 -0.001 0.000 0.291 633 A C 1.116 178.507 177.584 -0.323 0.000 1.105 633 A CA -0.238 51.597 52.037 -0.337 0.000 0.694 633 A CB 0.948 19.670 19.000 -0.462 0.000 1.291 633 A HN 1.282 nan 8.150 nan 0.000 0.410 634 S N 0.168 115.465 115.700 -0.672 0.000 2.400 634 S HA 0.084 4.554 4.470 -0.001 0.000 0.232 634 S C 0.884 175.241 174.600 -0.404 0.000 1.025 634 S CA 1.501 59.313 58.200 -0.646 0.000 0.993 634 S CB -0.693 62.094 63.200 -0.688 0.000 0.808 634 S HN 2.401 nan 8.310 nan 0.000 0.478 635 S N -0.076 115.553 115.700 -0.118 0.000 2.636 635 S HA 0.572 5.042 4.470 -0.001 0.000 0.266 635 S C -1.779 173.006 174.600 0.307 0.000 1.147 635 S CA -0.788 57.418 58.200 0.011 0.000 0.815 635 S CB 1.447 64.619 63.200 -0.046 0.000 1.119 635 S HN 0.730 nan 8.310 nan 0.000 0.470 636 E N -0.040 120.294 120.200 0.222 0.000 2.390 636 E HA 0.598 4.947 4.350 -0.001 0.000 0.280 636 E C -1.603 175.038 176.600 0.069 0.000 0.992 636 E CA -0.816 55.750 56.400 0.276 0.000 0.790 636 E CB 1.567 31.421 29.700 0.256 0.000 1.248 636 E HN 0.507 nan 8.360 nan 0.000 0.447 637 E N 1.053 121.259 120.200 0.010 0.000 2.146 637 E HA 0.270 4.619 4.350 -0.001 0.000 0.282 637 E C -0.303 176.196 176.600 -0.169 0.000 0.989 637 E CA -0.231 56.073 56.400 -0.160 0.000 0.799 637 E CB 1.286 30.839 29.700 -0.246 0.000 1.088 637 E HN 0.638 nan 8.360 nan 0.000 0.397 638 T N -0.103 114.336 114.554 -0.192 0.000 3.209 638 T HA 0.182 4.532 4.350 -0.001 0.000 0.295 638 T C 0.973 175.570 174.700 -0.172 0.000 0.977 638 T CA 0.192 62.187 62.100 -0.174 0.000 0.922 638 T CB 0.213 68.996 68.868 -0.142 0.000 1.152 638 T HN 0.202 nan 8.240 nan 0.000 0.527 639 S N 0.402 115.958 115.700 -0.240 0.000 2.748 639 S HA 0.366 4.836 4.470 -0.001 0.000 0.241 639 S C 2.153 176.599 174.600 -0.258 0.000 1.064 639 S CA 0.853 58.919 58.200 -0.223 0.000 0.892 639 S CB -0.529 62.533 63.200 -0.230 0.000 0.810 639 S HN 0.522 nan 8.310 nan 0.000 0.555 640 G N 1.418 109.940 108.800 -0.464 0.000 2.511 640 G HA2 0.207 4.166 3.960 -0.001 0.000 0.217 640 G HA3 0.207 4.166 3.960 -0.001 0.000 0.217 640 G C 0.368 175.229 174.900 -0.065 0.000 1.133 640 G CA 0.789 45.633 45.100 -0.427 0.000 0.792 640 G HN 0.750 nan 8.290 nan 0.000 0.539 641 E N -1.486 118.671 120.200 -0.071 0.000 2.442 641 E HA 0.221 4.571 4.350 -0.001 0.000 0.278 641 E C -1.884 174.686 176.600 -0.049 0.000 1.082 641 E CA -1.027 55.398 56.400 0.042 0.000 0.861 641 E CB 0.337 30.159 29.700 0.202 0.000 1.462 641 E HN -0.109 nan 8.360 nan 0.000 0.458 642 N N -0.211 118.464 118.700 -0.043 0.000 2.527 642 N HA 0.511 5.251 4.740 -0.001 0.000 0.236 642 N C -1.452 173.911 175.510 -0.246 0.000 0.999 642 N CA -0.130 52.846 53.050 -0.124 0.000 0.935 642 N CB 1.289 39.765 38.487 -0.019 0.000 1.132 642 N HN 0.611 nan 8.380 nan 0.000 0.511 643 A N 4.658 127.276 122.820 -0.337 0.000 3.234 643 A HA 0.345 4.664 4.320 -0.001 0.000 0.247 643 A C -2.629 174.823 177.584 -0.220 0.000 0.938 643 A CA -0.868 50.966 52.037 -0.339 0.000 1.039 643 A CB 0.347 19.290 19.000 -0.095 0.000 1.197 643 A HN 0.450 nan 8.150 nan 0.000 0.498 644 P HA 0.251 nan 4.420 nan 0.000 0.274 644 P C 1.094 178.398 177.300 0.006 0.000 1.246 644 P CA 0.430 63.405 63.100 -0.208 0.000 0.795 644 P CB 1.284 32.761 31.700 -0.370 0.000 1.006 645 A N 2.157 125.006 122.820 0.050 0.000 1.986 645 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 645 A C 2.249 179.797 177.584 -0.059 0.000 1.171 645 A CA 2.498 54.421 52.037 -0.190 0.000 0.640 645 A CB -1.825 16.974 19.000 -0.334 0.000 0.811 645 A HN 0.689 nan 8.150 nan 0.000 0.451 646 S N -1.377 114.329 115.700 0.009 0.000 2.474 646 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 646 S C 1.538 176.305 174.600 0.278 0.000 0.997 646 S CA 0.922 59.181 58.200 0.099 0.000 0.949 646 S CB -0.655 62.600 63.200 0.091 0.000 0.766 646 S HN 0.318 nan 8.310 nan 0.000 0.517 647 F N 2.402 122.387 119.950 0.058 0.000 2.333 647 F HA 0.237 4.764 4.527 -0.001 0.000 0.300 647 F C 2.562 178.422 175.800 0.100 0.000 1.083 647 F CA -0.269 57.770 58.000 0.065 0.000 1.395 647 F CB -1.167 37.862 39.000 0.048 0.000 1.056 647 F HN 0.386 nan 8.300 nan 0.000 0.529 648 A N -0.803 122.207 122.820 0.317 0.000 2.238 648 A HA 0.020 4.340 4.320 -0.001 0.000 0.208 648 A C 1.880 179.539 177.584 0.125 0.000 1.177 648 A CA 0.958 53.135 52.037 0.233 0.000 0.804 648 A CB -0.807 18.335 19.000 0.236 0.000 0.823 648 A HN 0.266 nan 8.150 nan 0.000 0.482 649 S N -0.082 115.680 115.700 0.103 0.000 2.614 649 S HA 0.259 4.728 4.470 -0.001 0.000 0.230 649 S C -0.102 174.521 174.600 0.038 0.000 0.952 649 S CA 0.009 58.241 58.200 0.052 0.000 0.949 649 S CB -0.524 62.696 63.200 0.034 0.000 0.786 649 S HN 0.599 nan 8.310 nan 0.000 0.478 650 D N -1.183 119.242 120.400 0.042 0.000 2.531 650 D HA 0.568 5.208 4.640 -0.001 0.000 0.244 650 D C 0.594 176.904 176.300 0.017 0.000 1.090 650 D CA -0.739 53.269 54.000 0.014 0.000 0.989 650 D CB 0.605 41.398 40.800 -0.013 0.000 1.433 650 D HN -0.042 nan 8.370 nan 0.000 0.492 651 G N -0.851 107.953 108.800 0.007 0.000 3.371 651 G HA2 0.074 4.034 3.960 -0.001 0.000 0.248 651 G HA3 0.074 4.034 3.960 -0.001 0.000 0.248 651 G C -0.115 174.783 174.900 -0.003 0.000 1.161 651 G CA -0.309 44.797 45.100 0.010 0.000 0.796 651 G HN 0.518 nan 8.290 nan 0.000 0.539 652 D N 1.136 121.524 120.400 -0.019 0.000 2.346 652 D HA 0.076 4.716 4.640 -0.001 0.000 0.260 652 D C 1.659 177.956 176.300 -0.005 0.000 1.252 652 D CA -0.385 53.596 54.000 -0.031 0.000 0.895 652 D CB 0.606 41.360 40.800 -0.077 0.000 1.097 652 D HN -0.073 nan 8.370 nan 0.000 0.489 653 M N 2.883 122.484 119.600 0.002 0.000 2.557 653 M HA -0.063 4.416 4.480 -0.001 0.000 0.259 653 M C 0.620 176.948 176.300 0.047 0.000 1.086 653 M CA 0.476 55.785 55.300 0.015 0.000 1.096 653 M CB -0.440 32.155 32.600 -0.009 0.000 1.424 653 M HN 0.293 nan 8.290 nan 0.000 0.488 654 N N 0.941 119.666 118.700 0.042 0.000 2.280 654 N HA 0.035 4.775 4.740 -0.001 0.000 0.192 654 N C 0.437 176.012 175.510 0.108 0.000 1.109 654 N CA 0.225 53.321 53.050 0.077 0.000 0.855 654 N CB 0.424 38.932 38.487 0.035 0.000 0.974 654 N HN 0.394 nan 8.380 nan 0.000 0.482 655 T N -1.464 113.131 114.554 0.068 0.000 2.908 655 T HA 0.749 5.099 4.350 -0.001 0.000 0.290 655 T C -0.478 174.370 174.700 0.247 0.000 1.034 655 T CA -0.836 61.270 62.100 0.009 0.000 1.010 655 T CB 1.672 70.300 68.868 -0.400 0.000 1.068 655 T HN 0.062 nan 8.240 nan 0.000 0.481 656 F N -1.455 118.677 119.950 0.303 0.000 2.668 656 F HA 0.750 5.276 4.527 -0.000 0.000 0.309 656 F C -1.294 174.783 175.800 0.462 0.000 1.117 656 F CA -2.050 56.145 58.000 0.326 0.000 0.951 656 F CB 0.810 39.918 39.000 0.181 0.000 1.323 656 F HN 0.874 nan 8.300 nan 0.000 0.451 657 W N 3.679 125.205 121.300 0.376 0.000 2.272 657 W HA 0.496 5.155 4.660 -0.000 0.000 0.318 657 W C -1.236 175.537 176.519 0.423 0.000 1.255 657 W CA -0.202 57.296 57.345 0.255 0.000 1.200 657 W CB 0.446 30.013 29.460 0.178 0.000 1.170 657 W HN 0.729 nan 8.180 nan 0.000 0.549 658 H N 4.221 123.126 119.070 -0.274 0.000 2.538 658 H HA 0.293 4.849 4.556 -0.001 0.000 0.353 658 H C -0.048 174.791 175.328 -0.816 0.000 1.109 658 H CA -0.270 55.490 56.048 -0.480 0.000 1.192 658 H CB 1.911 31.758 29.762 0.141 0.000 1.555 658 H HN 0.553 nan 8.280 nan 0.000 0.518 659 S N 3.464 118.749 115.700 -0.693 0.000 2.559 659 S HA -0.048 4.422 4.470 -0.001 0.000 0.282 659 S C 0.451 175.219 174.600 0.281 0.000 1.336 659 S CA -0.449 57.725 58.200 -0.043 0.000 1.037 659 S CB 0.690 63.878 63.200 -0.019 0.000 0.853 659 S HN 0.633 nan 8.310 nan 0.000 0.523 660 K N 2.417 122.952 120.400 0.225 0.000 2.382 660 K HA 0.026 4.346 4.320 -0.001 0.000 0.286 660 K C 0.768 177.492 176.600 0.207 0.000 1.062 660 K CA -0.159 56.186 56.287 0.098 0.000 1.000 660 K CB -0.052 32.481 32.500 0.056 0.000 0.954 660 K HN 0.945 nan 8.250 nan 0.000 0.470 661 W N 3.193 124.509 121.300 0.028 0.000 2.993 661 W HA 0.074 4.734 4.660 -0.001 0.000 0.290 661 W C 0.037 176.579 176.519 0.038 0.000 1.203 661 W CA -0.415 56.979 57.345 0.082 0.000 1.582 661 W CB -0.576 28.846 29.460 -0.063 0.000 1.033 661 W HN 0.391 nan 8.180 nan 0.000 0.594 662 S N 1.603 117.012 115.700 -0.484 0.000 2.580 662 S HA 0.278 4.748 4.470 -0.001 0.000 0.274 662 S C 0.158 174.678 174.600 -0.133 0.000 1.329 662 S CA -0.377 57.570 58.200 -0.422 0.000 1.036 662 S CB 1.947 64.710 63.200 -0.728 0.000 0.919 662 S HN 0.122 nan 8.310 nan 0.000 0.515 663 S N 3.086 118.755 115.700 -0.052 0.000 2.537 663 S HA 0.263 4.733 4.470 -0.001 0.000 0.286 663 S C -2.011 172.568 174.600 -0.036 0.000 1.299 663 S CA -1.087 57.108 58.200 -0.010 0.000 1.067 663 S CB -0.510 62.694 63.200 0.007 0.000 0.864 663 S HN 0.723 nan 8.310 nan 0.000 0.494 664 P HA 0.334 nan 4.420 nan 0.000 0.282 664 P C -0.975 176.347 177.300 0.036 0.000 1.262 664 P CA -0.476 62.633 63.100 0.015 0.000 0.773 664 P CB 0.850 32.560 31.700 0.017 0.000 0.879 665 A N 3.364 126.225 122.820 0.069 0.000 2.340 665 A HA 0.245 4.565 4.320 -0.001 0.000 0.268 665 A C 0.012 177.685 177.584 0.149 0.000 1.100 665 A CA -0.395 51.720 52.037 0.130 0.000 0.803 665 A CB 0.049 19.165 19.000 0.193 0.000 1.043 665 A HN 0.729 nan 8.150 nan 0.000 0.488 666 H N 1.556 120.702 119.070 0.125 0.000 2.641 666 H HA 0.277 4.833 4.556 -0.000 0.000 0.295 666 H C -0.340 175.105 175.328 0.195 0.000 1.070 666 H CA 0.053 56.174 56.048 0.122 0.000 1.257 666 H CB 0.697 30.530 29.762 0.119 0.000 1.393 666 H HN 0.801 nan 8.280 nan 0.000 0.464 667 E N 3.407 123.581 120.200 -0.044 0.000 2.496 667 E HA 0.293 4.642 4.350 -0.001 0.000 0.202 667 E C 0.319 176.816 176.600 -0.172 0.000 1.021 667 E CA -0.167 56.273 56.400 0.067 0.000 1.015 667 E CB 0.696 30.385 29.700 -0.018 0.000 1.102 667 E HN 0.957 nan 8.360 nan 0.000 0.452 668 G N 2.549 111.068 108.800 -0.468 0.000 2.440 668 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.684 668 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.684 668 G C -2.897 171.822 174.900 -0.301 0.000 1.309 668 G CA -1.262 43.417 45.100 -0.702 0.000 0.931 668 G HN -0.007 nan 8.290 nan 0.000 0.612 669 P HA 0.454 nan 4.420 nan 0.000 0.274 669 P C -0.561 176.696 177.300 -0.072 0.000 1.231 669 P CA -0.005 63.019 63.100 -0.127 0.000 0.790 669 P CB 0.535 32.245 31.700 0.016 0.000 0.951 670 H N 0.579 119.779 119.070 0.216 0.000 2.463 670 H HA 0.539 5.094 4.556 -0.001 0.000 0.332 670 H C 0.545 176.000 175.328 0.211 0.000 1.127 670 H CA -0.214 55.955 56.048 0.201 0.000 1.238 670 H CB 1.063 30.965 29.762 0.233 0.000 1.478 670 H HN 0.592 nan 8.280 nan 0.000 0.499 671 H N 0.768 120.006 119.070 0.279 0.000 2.932 671 H HA 0.523 5.078 4.556 -0.001 0.000 0.307 671 H C -1.998 173.297 175.328 -0.055 0.000 1.391 671 H CA -1.072 55.036 56.048 0.100 0.000 1.130 671 H CB 1.295 31.049 29.762 -0.014 0.000 1.836 671 H HN 0.450 nan 8.280 nan 0.000 0.522 672 L N 1.012 122.249 121.223 0.023 0.000 2.493 672 L HA 0.445 4.785 4.340 -0.001 0.000 0.265 672 L C -1.138 175.699 176.870 -0.055 0.000 0.954 672 L CA 0.105 54.817 54.840 -0.213 0.000 0.844 672 L CB 2.425 44.240 42.059 -0.407 0.000 1.302 672 L HN 0.900 nan 8.230 nan 0.000 0.405 673 T N 5.200 119.734 114.554 -0.033 0.000 2.809 673 T HA 0.621 4.970 4.350 -0.001 0.000 0.284 673 T C -0.730 174.006 174.700 0.060 0.000 0.992 673 T CA -0.386 61.746 62.100 0.054 0.000 0.957 673 T CB 1.067 70.002 68.868 0.112 0.000 0.942 673 T HN 0.224 nan 8.240 nan 0.000 0.439 674 L N 3.035 124.303 121.223 0.074 0.000 2.305 674 L HA 0.429 4.769 4.340 -0.001 0.000 0.281 674 L C 0.656 177.556 176.870 0.050 0.000 1.085 674 L CA -0.111 54.752 54.840 0.038 0.000 0.813 674 L CB 0.729 42.794 42.059 0.009 0.000 1.157 674 L HN 0.630 nan 8.230 nan 0.000 0.436 675 E N 3.977 124.160 120.200 -0.029 0.000 2.092 675 E HA 0.391 4.741 4.350 -0.001 0.000 0.271 675 E C -1.091 175.392 176.600 -0.194 0.000 0.919 675 E CA -0.556 55.706 56.400 -0.230 0.000 0.760 675 E CB 0.768 30.366 29.700 -0.169 0.000 1.106 675 E HN 0.498 nan 8.360 nan 0.000 0.408 676 L N 3.530 124.621 121.223 -0.220 0.000 2.439 676 L HA 0.115 4.455 4.340 -0.001 0.000 0.261 676 L C 1.617 178.456 176.870 -0.052 0.000 1.153 676 L CA -0.525 54.267 54.840 -0.081 0.000 0.808 676 L CB 0.642 42.716 42.059 0.023 0.000 1.126 676 L HN 0.695 nan 8.230 nan 0.000 0.460 677 D N -0.107 120.326 120.400 0.056 0.000 2.378 677 D HA -0.088 4.551 4.640 -0.001 0.000 0.222 677 D C 0.278 176.613 176.300 0.059 0.000 0.980 677 D CA 0.748 54.784 54.000 0.059 0.000 0.907 677 D CB 0.207 41.055 40.800 0.080 0.000 0.899 677 D HN 0.486 nan 8.370 nan 0.000 0.527 678 N N -1.140 117.625 118.700 0.107 0.000 3.308 678 N HA 0.142 4.882 4.740 -0.001 0.000 0.276 678 N C -1.734 173.683 175.510 -0.154 0.000 1.533 678 N CA -0.603 52.378 53.050 -0.114 0.000 0.878 678 N CB 1.942 40.228 38.487 -0.335 0.000 1.566 678 N HN -0.245 nan 8.380 nan 0.000 0.546 679 V N 2.294 122.056 119.914 -0.252 0.000 2.455 679 V HA 0.329 4.449 4.120 -0.001 0.000 0.273 679 V C -0.825 175.058 176.094 -0.352 0.000 1.045 679 V CA 0.224 62.422 62.300 -0.170 0.000 0.976 679 V CB -0.521 31.238 31.823 -0.106 0.000 0.993 679 V HN 0.442 nan 8.190 nan 0.000 0.475 680 Y N 1.751 122.050 120.300 -0.001 0.000 2.499 680 Y HA 0.409 4.958 4.550 -0.001 0.000 0.347 680 Y C 0.363 176.284 175.900 0.034 0.000 0.987 680 Y CA -0.917 57.191 58.100 0.012 0.000 1.044 680 Y CB 1.646 40.111 38.460 0.007 0.000 1.245 680 Y HN 0.554 nan 8.280 nan 0.000 0.461 681 E N 3.800 124.118 120.200 0.197 0.000 2.180 681 E HA 0.377 4.727 4.350 -0.001 0.000 0.283 681 E C -1.192 175.509 176.600 0.168 0.000 1.061 681 E CA -0.256 56.235 56.400 0.150 0.000 0.861 681 E CB 0.371 30.133 29.700 0.102 0.000 1.056 681 E HN 0.562 nan 8.360 nan 0.000 0.407 682 I N 2.109 122.789 120.570 0.184 0.000 2.785 682 I HA 0.516 4.686 4.170 -0.001 0.000 0.302 682 I C -0.190 176.016 176.117 0.149 0.000 1.069 682 I CA -0.765 60.635 61.300 0.167 0.000 1.045 682 I CB 2.014 40.138 38.000 0.207 0.000 1.236 682 I HN 0.331 nan 8.210 nan 0.000 0.429 683 N N 2.367 120.998 118.700 -0.115 0.000 2.039 683 N HA 0.218 4.958 4.740 -0.001 0.000 0.228 683 N C -0.675 174.234 175.510 -1.002 0.000 1.369 683 N CA -0.513 52.204 53.050 -0.555 0.000 0.806 683 N CB 0.443 38.789 38.487 -0.236 0.000 1.190 683 N HN 0.805 nan 8.380 nan 0.000 0.506 684 K N 0.415 120.474 120.400 -0.568 0.000 2.557 684 K HA 0.495 4.815 4.320 -0.001 0.000 0.257 684 K C -1.962 174.701 176.600 0.106 0.000 0.933 684 K CA -0.607 55.508 56.287 -0.287 0.000 0.820 684 K CB 2.314 34.765 32.500 -0.082 0.000 1.330 684 K HN -0.132 nan 8.250 nan 0.000 0.432 685 V N 3.756 123.807 119.914 0.228 0.000 2.459 685 V HA 0.398 4.517 4.120 -0.001 0.000 0.295 685 V C -0.485 175.758 176.094 0.248 0.000 1.029 685 V CA -0.747 61.704 62.300 0.252 0.000 0.874 685 V CB 1.562 33.524 31.823 0.233 0.000 0.985 685 V HN 0.726 nan 8.190 nan 0.000 0.438 686 K N 4.360 124.895 120.400 0.226 0.000 2.185 686 K HA 0.443 4.762 4.320 -0.001 0.000 0.269 686 K C -1.563 175.053 176.600 0.028 0.000 0.987 686 K CA -0.538 55.769 56.287 0.034 0.000 0.865 686 K CB 1.090 33.674 32.500 0.141 0.000 1.090 686 K HN 0.752 nan 8.250 nan 0.000 0.450 687 Y N 2.915 123.084 120.300 -0.218 0.000 2.326 687 Y HA 0.511 5.060 4.550 -0.001 0.000 0.331 687 Y C -1.266 174.543 175.900 -0.151 0.000 0.962 687 Y CA -0.868 57.156 58.100 -0.128 0.000 1.167 687 Y CB 1.474 39.875 38.460 -0.097 0.000 1.148 687 Y HN 0.693 nan 8.280 nan 0.000 0.463 688 A N 8.784 131.341 122.820 -0.438 0.000 2.260 688 A HA 0.581 4.900 4.320 -0.001 0.000 0.312 688 A C -2.831 174.290 177.584 -0.773 0.000 1.321 688 A CA -1.956 49.779 52.037 -0.504 0.000 0.928 688 A CB 0.057 18.929 19.000 -0.213 0.000 1.158 688 A HN 0.593 nan 8.150 nan 0.000 0.542 689 P HA 0.067 nan 4.420 nan 0.000 0.269 689 P C 0.118 177.256 177.300 -0.269 0.000 1.215 689 P CA -0.339 62.391 63.100 -0.616 0.000 0.780 689 P CB 0.392 31.868 31.700 -0.373 0.000 0.898 690 R N 2.479 122.875 120.500 -0.174 0.000 2.500 690 R HA -0.147 4.192 4.340 -0.001 0.000 0.281 690 R C 0.967 177.135 176.300 -0.220 0.000 0.953 690 R CA 0.682 56.634 56.100 -0.247 0.000 1.108 690 R CB 0.187 30.187 30.300 -0.501 0.000 0.901 690 R HN 0.454 nan 8.270 nan 0.000 0.410 691 Q N 1.852 121.557 119.800 -0.159 0.000 2.402 691 Q HA -0.058 4.281 4.340 -0.001 0.000 0.206 691 Q C 0.407 176.340 176.000 -0.111 0.000 0.919 691 Q CA 0.913 56.650 55.803 -0.111 0.000 0.923 691 Q CB 0.482 29.188 28.738 -0.054 0.000 1.048 691 Q HN 0.753 nan 8.270 nan 0.000 0.515 692 D N -1.337 118.972 120.400 -0.152 0.000 2.398 692 D HA 0.084 4.723 4.640 -0.001 0.000 0.210 692 D C 0.142 176.351 176.300 -0.152 0.000 1.094 692 D CA -0.052 53.880 54.000 -0.112 0.000 0.839 692 D CB 0.551 41.320 40.800 -0.052 0.000 0.963 692 D HN -0.071 nan 8.370 nan 0.000 0.506 693 S N -0.145 115.426 115.700 -0.215 0.000 2.543 693 S HA 0.253 4.723 4.470 -0.001 0.000 0.274 693 S C -0.099 174.374 174.600 -0.212 0.000 1.149 693 S CA -0.720 57.353 58.200 -0.211 0.000 0.866 693 S CB 1.590 64.631 63.200 -0.265 0.000 1.111 693 S HN 0.102 nan 8.310 nan 0.000 0.457 694 K N 2.044 122.352 120.400 -0.152 0.000 2.444 694 K HA 0.176 4.496 4.320 -0.001 0.000 0.193 694 K C 0.047 176.579 176.600 -0.113 0.000 1.024 694 K CA -0.029 56.189 56.287 -0.114 0.000 1.077 694 K CB -0.498 31.965 32.500 -0.061 0.000 0.833 694 K HN 0.541 nan 8.250 nan 0.000 0.517 695 N N 1.356 119.952 118.700 -0.172 0.000 2.440 695 N HA 0.020 4.760 4.740 -0.001 0.000 0.265 695 N C 0.385 175.768 175.510 -0.212 0.000 1.239 695 N CA 0.567 53.526 53.050 -0.150 0.000 0.909 695 N CB 0.587 38.855 38.487 -0.364 0.000 1.066 695 N HN 0.493 nan 8.380 nan 0.000 0.474 696 G N 1.920 110.696 108.800 -0.040 0.000 2.176 696 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 696 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 696 G C 0.299 175.142 174.900 -0.095 0.000 0.979 696 G CA -0.287 44.720 45.100 -0.155 0.000 0.641 696 G HN 0.657 nan 8.290 nan 0.000 0.530 697 R N 0.732 121.214 120.500 -0.030 0.000 2.502 697 R HA 0.337 4.676 4.340 -0.001 0.000 0.292 697 R C 0.370 176.729 176.300 0.098 0.000 0.998 697 R CA -0.177 55.974 56.100 0.085 0.000 1.056 697 R CB -0.072 30.259 30.300 0.052 0.000 0.939 697 R HN 0.328 nan 8.270 nan 0.000 0.411 698 I N 5.097 125.747 120.570 0.133 0.000 2.379 698 I HA 0.019 4.189 4.170 -0.001 0.000 0.290 698 I C 1.215 177.387 176.117 0.091 0.000 1.063 698 I CA 0.086 61.386 61.300 -0.001 0.000 1.351 698 I CB 1.539 39.351 38.000 -0.314 0.000 1.410 698 I HN 0.767 nan 8.210 nan 0.000 0.505 699 T N 0.870 115.476 114.554 0.087 0.000 3.044 699 T HA 0.352 4.701 4.350 -0.001 0.000 0.260 699 T C 0.501 175.261 174.700 0.100 0.000 1.019 699 T CA -0.330 61.832 62.100 0.104 0.000 0.921 699 T CB 0.510 69.421 68.868 0.071 0.000 1.053 699 T HN 0.685 nan 8.240 nan 0.000 0.533 700 G N 0.942 109.799 108.800 0.096 0.000 2.766 700 G HA2 0.592 4.551 3.960 -0.001 0.000 0.297 700 G HA3 0.592 4.551 3.960 -0.001 0.000 0.297 700 G C -1.631 173.312 174.900 0.072 0.000 1.431 700 G CA -1.097 44.017 45.100 0.023 0.000 1.042 700 G HN 0.439 nan 8.290 nan 0.000 0.542 701 Y N -0.786 119.517 120.300 0.005 0.000 2.625 701 Y HA 0.853 5.403 4.550 -0.000 0.000 0.338 701 Y C -0.933 174.969 175.900 0.003 0.000 1.123 701 Y CA -1.558 56.540 58.100 -0.003 0.000 1.046 701 Y CB 2.113 40.560 38.460 -0.021 0.000 1.299 701 Y HN 0.587 nan 8.280 nan 0.000 0.464 702 K N 2.051 122.576 120.400 0.208 0.000 2.471 702 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 702 K C -2.165 174.553 176.600 0.197 0.000 0.938 702 K CA -0.801 55.569 56.287 0.138 0.000 0.796 702 K CB 2.185 34.698 32.500 0.021 0.000 1.161 702 K HN 0.718 nan 8.250 nan 0.000 0.425 703 V N 3.072 123.094 119.914 0.181 0.000 2.427 703 V HA 0.457 4.577 4.120 -0.001 0.000 0.286 703 V C -0.575 175.488 176.094 -0.051 0.000 1.034 703 V CA -0.483 61.836 62.300 0.032 0.000 0.893 703 V CB 1.542 33.341 31.823 -0.041 0.000 0.982 703 V HN 0.866 nan 8.190 nan 0.000 0.452 704 S N 2.754 118.448 115.700 -0.010 0.000 2.599 704 S HA 0.841 5.311 4.470 -0.001 0.000 0.287 704 S C -0.543 174.179 174.600 0.203 0.000 1.105 704 S CA -0.735 57.510 58.200 0.074 0.000 0.899 704 S CB 2.223 65.511 63.200 0.146 0.000 1.100 704 S HN 0.884 nan 8.310 nan 0.000 0.482 705 V N -1.017 119.008 119.914 0.185 0.000 2.914 705 V HA 1.012 5.132 4.120 -0.001 0.000 0.314 705 V C -0.411 175.653 176.094 -0.049 0.000 1.084 705 V CA -0.546 61.830 62.300 0.125 0.000 0.963 705 V CB 1.681 33.525 31.823 0.036 0.000 1.025 705 V HN 0.831 nan 8.190 nan 0.000 0.432 706 S N 1.465 117.043 115.700 -0.204 0.000 2.541 706 S HA 0.648 5.117 4.470 -0.001 0.000 0.271 706 S C 0.118 174.637 174.600 -0.135 0.000 1.133 706 S CA -0.731 57.181 58.200 -0.480 0.000 0.876 706 S CB 1.941 64.248 63.200 -1.488 0.000 1.105 706 S HN 0.836 nan 8.310 nan 0.000 0.470 707 L N 1.919 123.065 121.223 -0.128 0.000 2.249 707 L HA 0.177 4.517 4.340 -0.001 0.000 0.207 707 L C 1.361 178.251 176.870 0.033 0.000 1.090 707 L CA 0.934 55.769 54.840 -0.009 0.000 0.802 707 L CB -0.222 41.820 42.059 -0.029 0.000 0.947 707 L HN 0.782 nan 8.230 nan 0.000 0.453 708 D N -1.608 118.707 120.400 -0.142 0.000 2.398 708 D HA 0.111 4.750 4.640 -0.001 0.000 0.210 708 D C 1.407 177.432 176.300 -0.458 0.000 1.094 708 D CA 0.614 54.520 54.000 -0.157 0.000 0.839 708 D CB 0.490 41.207 40.800 -0.139 0.000 0.963 708 D HN 0.158 nan 8.370 nan 0.000 0.506 709 G N -0.112 108.078 108.800 -1.017 0.000 2.179 709 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 709 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 709 G C 0.991 175.585 174.900 -0.509 0.000 0.977 709 G CA 0.561 44.783 45.100 -1.463 0.000 0.641 709 G HN 0.342 nan 8.290 nan 0.000 0.533 710 E N -0.251 119.719 120.200 -0.383 0.000 2.520 710 E HA 0.080 4.429 4.350 -0.001 0.000 0.201 710 E C 0.449 177.032 176.600 -0.028 0.000 0.894 710 E CA 0.080 56.421 56.400 -0.099 0.000 1.161 710 E CB 0.044 29.686 29.700 -0.097 0.000 1.137 710 E HN 0.467 nan 8.360 nan 0.000 0.510 711 N N 1.041 119.628 118.700 -0.189 0.000 2.426 711 N HA 0.249 4.989 4.740 -0.001 0.000 0.257 711 N C -0.867 174.494 175.510 -0.247 0.000 1.002 711 N CA 0.034 53.020 53.050 -0.107 0.000 0.942 711 N CB 0.713 39.146 38.487 -0.090 0.000 1.112 711 N HN -0.099 nan 8.380 nan 0.000 0.499 712 F N 0.275 120.184 119.950 -0.068 0.000 2.480 712 F HA 0.348 4.875 4.527 -0.000 0.000 0.329 712 F C 0.826 176.598 175.800 -0.046 0.000 1.091 712 F CA -0.444 57.522 58.000 -0.058 0.000 0.972 712 F CB 1.851 40.807 39.000 -0.072 0.000 1.150 712 F HN 0.088 nan 8.300 nan 0.000 0.467 713 T N 1.968 116.593 114.554 0.119 0.000 2.812 713 T HA 0.159 4.508 4.350 -0.001 0.000 0.282 713 T C -0.652 174.074 174.700 0.045 0.000 0.990 713 T CA -0.760 61.374 62.100 0.057 0.000 0.960 713 T CB 1.267 70.142 68.868 0.012 0.000 0.948 713 T HN 0.544 nan 8.240 nan 0.000 0.438 714 E N 2.446 122.660 120.200 0.024 0.000 2.324 714 E HA 0.214 4.564 4.350 -0.001 0.000 0.271 714 E C 0.779 177.357 176.600 -0.036 0.000 1.028 714 E CA -0.314 56.083 56.400 -0.005 0.000 0.890 714 E CB 0.655 30.354 29.700 -0.002 0.000 1.004 714 E HN 0.537 nan 8.360 nan 0.000 0.431 715 V N 1.357 121.209 119.914 -0.103 0.000 3.612 715 V HA 0.404 4.524 4.120 -0.001 0.000 0.268 715 V C -0.027 176.013 176.094 -0.091 0.000 1.365 715 V CA 0.089 62.297 62.300 -0.152 0.000 1.044 715 V CB 0.328 31.926 31.823 -0.374 0.000 0.820 715 V HN 0.477 nan 8.190 nan 0.000 0.444 716 K N -0.108 120.267 120.400 -0.041 0.000 2.569 716 K HA 0.636 4.956 4.320 -0.001 0.000 0.259 716 K C -1.163 175.516 176.600 0.132 0.000 0.932 716 K CA 0.169 56.522 56.287 0.109 0.000 0.833 716 K CB 2.102 34.755 32.500 0.254 0.000 1.340 716 K HN 0.215 nan 8.250 nan 0.000 0.429 717 T N 1.353 115.928 114.554 0.035 0.000 2.900 717 T HA 0.921 5.270 4.350 -0.001 0.000 0.295 717 T C -0.856 173.608 174.700 -0.394 0.000 1.044 717 T CA -0.122 61.853 62.100 -0.208 0.000 0.995 717 T CB 1.717 70.500 68.868 -0.141 0.000 1.072 717 T HN 0.801 nan 8.240 nan 0.000 0.473 718 G N 0.921 109.142 108.800 -0.965 0.000 2.342 718 G HA2 0.566 4.526 3.960 -0.001 0.000 0.297 718 G HA3 0.566 4.526 3.960 -0.001 0.000 0.297 718 G C -0.762 173.779 174.900 -0.598 0.000 1.313 718 G CA -0.252 44.497 45.100 -0.585 0.000 0.830 718 G HN 0.881 nan 8.290 nan 0.000 0.506 719 T N -1.850 112.631 114.554 -0.122 0.000 2.948 719 T HA 0.846 5.195 4.350 -0.001 0.000 0.285 719 T C -0.362 174.471 174.700 0.222 0.000 1.019 719 T CA -0.739 61.384 62.100 0.039 0.000 1.013 719 T CB 1.748 70.632 68.868 0.026 0.000 1.117 719 T HN 0.665 nan 8.240 nan 0.000 0.533 720 L N 0.419 121.765 121.223 0.204 0.000 2.434 720 L HA 0.508 4.847 4.340 -0.001 0.000 0.260 720 L C -0.154 176.798 176.870 0.137 0.000 0.983 720 L CA -1.272 53.690 54.840 0.203 0.000 0.820 720 L CB 2.333 44.539 42.059 0.245 0.000 1.361 720 L HN 0.644 nan 8.230 nan 0.000 0.410 721 E N 0.964 121.232 120.200 0.112 0.000 2.383 721 E HA 0.011 4.361 4.350 -0.001 0.000 0.264 721 E C -0.833 175.811 176.600 0.073 0.000 1.050 721 E CA -0.164 56.283 56.400 0.078 0.000 0.896 721 E CB 1.149 30.886 29.700 0.063 0.000 0.982 721 E HN 0.396 nan 8.360 nan 0.000 0.424 722 D N 2.602 123.034 120.400 0.052 0.000 2.551 722 D HA 0.053 4.692 4.640 -0.001 0.000 0.223 722 D C -0.890 175.425 176.300 0.024 0.000 1.144 722 D CA -0.207 53.819 54.000 0.042 0.000 1.025 722 D CB -0.784 40.035 40.800 0.031 0.000 1.085 722 D HN 0.381 nan 8.370 nan 0.000 0.506 723 N N -0.361 118.351 118.700 0.020 0.000 2.934 723 N HA 0.431 5.171 4.740 -0.001 0.000 0.253 723 N C -0.411 175.083 175.510 -0.028 0.000 1.466 723 N CA -0.781 52.266 53.050 -0.005 0.000 0.858 723 N CB 0.713 39.198 38.487 -0.003 0.000 1.459 723 N HN -0.114 nan 8.380 nan 0.000 0.532 724 A N -1.041 121.748 122.820 -0.053 0.000 2.278 724 A HA 0.639 4.958 4.320 -0.001 0.000 0.212 724 A C 0.717 178.233 177.584 -0.114 0.000 1.213 724 A CA 0.235 52.216 52.037 -0.094 0.000 0.840 724 A CB -1.147 17.800 19.000 -0.089 0.000 0.866 724 A HN 0.915 nan 8.150 nan 0.000 0.489 725 A N -0.021 122.748 122.820 -0.085 0.000 2.407 725 A HA 0.499 4.819 4.320 -0.001 0.000 0.248 725 A C 0.069 177.563 177.584 -0.150 0.000 1.082 725 A CA -0.383 51.602 52.037 -0.085 0.000 0.785 725 A CB -0.168 18.810 19.000 -0.037 0.000 1.020 725 A HN 0.261 nan 8.150 nan 0.000 0.489 726 I N 2.282 122.750 120.570 -0.171 0.000 2.683 726 I HA 0.037 4.207 4.170 -0.001 0.000 0.286 726 I C 0.558 176.485 176.117 -0.318 0.000 1.175 726 I CA 1.017 62.143 61.300 -0.290 0.000 1.429 726 I CB 0.160 37.997 38.000 -0.272 0.000 1.371 726 I HN 0.440 nan 8.210 nan 0.000 0.569 727 K N 6.340 126.516 120.400 -0.374 0.000 2.208 727 K HA 0.586 4.906 4.320 -0.001 0.000 0.247 727 K C -1.080 175.234 176.600 -0.477 0.000 0.953 727 K CA -0.606 55.548 56.287 -0.222 0.000 0.837 727 K CB 1.559 34.087 32.500 0.046 0.000 1.131 727 K HN 0.185 nan 8.250 nan 0.000 0.431 728 F N 1.076 121.058 119.950 0.054 0.000 2.507 728 F HA 0.492 5.019 4.527 -0.001 0.000 0.325 728 F C 0.113 175.929 175.800 0.026 0.000 1.116 728 F CA -0.803 57.219 58.000 0.036 0.000 0.930 728 F CB 1.296 40.300 39.000 0.008 0.000 1.146 728 F HN 0.189 nan 8.300 nan 0.000 0.447 729 I N 2.818 123.504 120.570 0.193 0.000 2.378 729 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 729 I C -0.690 175.527 176.117 0.167 0.000 0.992 729 I CA -0.371 61.013 61.300 0.140 0.000 1.154 729 I CB 1.632 39.593 38.000 -0.065 0.000 1.315 729 I HN 0.572 nan 8.210 nan 0.000 0.448 730 E N 6.335 126.621 120.200 0.144 0.000 2.238 730 E HA 0.729 5.079 4.350 -0.001 0.000 0.267 730 E C -1.399 175.235 176.600 0.058 0.000 0.887 730 E CA -0.655 55.688 56.400 -0.094 0.000 0.769 730 E CB 2.487 32.146 29.700 -0.068 0.000 1.187 730 E HN 0.425 nan 8.360 nan 0.000 0.416 731 F N -1.776 118.226 119.950 0.086 0.000 2.779 731 F HA 0.423 4.949 4.527 -0.001 0.000 0.316 731 F C -0.691 175.148 175.800 0.065 0.000 1.164 731 F CA -1.479 56.569 58.000 0.081 0.000 0.924 731 F CB 0.416 39.472 39.000 0.093 0.000 1.348 731 F HN 0.090 nan 8.300 nan 0.000 0.467 732 D N 1.233 121.810 120.400 0.296 0.000 2.443 732 D HA 0.124 4.764 4.640 -0.001 0.000 0.239 732 D C -0.113 176.331 176.300 0.240 0.000 1.136 732 D CA 0.323 54.433 54.000 0.183 0.000 0.879 732 D CB 1.185 42.077 40.800 0.154 0.000 1.195 732 D HN 0.576 nan 8.370 nan 0.000 0.443 733 S N 0.329 116.102 115.700 0.122 0.000 2.573 733 S HA 0.180 4.650 4.470 -0.001 0.000 0.297 733 S C 0.060 174.762 174.600 0.170 0.000 1.280 733 S CA -0.229 58.047 58.200 0.126 0.000 1.061 733 S CB 0.572 63.815 63.200 0.072 0.000 0.812 733 S HN 0.337 nan 8.310 nan 0.000 0.500 734 V N 3.633 123.667 119.914 0.200 0.000 2.924 734 V HA 0.253 4.372 4.120 -0.001 0.000 0.300 734 V C -1.613 174.571 176.094 0.150 0.000 1.227 734 V CA -1.029 61.372 62.300 0.169 0.000 0.954 734 V CB 2.310 34.244 31.823 0.184 0.000 1.055 734 V HN 0.808 nan 8.190 nan 0.000 0.429 735 D N 4.583 125.042 120.400 0.098 0.000 2.390 735 D HA 0.644 5.284 4.640 -0.001 0.000 0.249 735 D C 0.066 176.415 176.300 0.082 0.000 1.144 735 D CA 0.846 54.895 54.000 0.081 0.000 0.880 735 D CB 1.663 42.487 40.800 0.041 0.000 1.182 735 D HN 0.995 nan 8.370 nan 0.000 0.451 736 A N 2.480 125.362 122.820 0.104 0.000 2.455 736 A HA 0.337 4.657 4.320 -0.001 0.000 0.300 736 A C 0.611 178.254 177.584 0.097 0.000 1.040 736 A CA -0.732 51.365 52.037 0.100 0.000 0.697 736 A CB 1.708 20.787 19.000 0.132 0.000 1.265 736 A HN 0.462 nan 8.150 nan 0.000 0.407 737 K N 0.537 120.979 120.400 0.070 0.000 2.308 737 K HA 0.213 4.532 4.320 -0.001 0.000 0.197 737 K C -0.882 175.600 176.600 -0.196 0.000 1.049 737 K CA 0.779 57.041 56.287 -0.041 0.000 0.991 737 K CB 0.169 32.620 32.500 -0.082 0.000 0.836 737 K HN 0.716 nan 8.250 nan 0.000 0.500 738 Y N -0.039 120.271 120.300 0.017 0.000 2.446 738 Y HA 0.423 4.973 4.550 -0.001 0.000 0.345 738 Y C -0.829 175.170 175.900 0.164 0.000 0.984 738 Y CA -1.216 56.936 58.100 0.087 0.000 1.058 738 Y CB 2.308 40.814 38.460 0.077 0.000 1.220 738 Y HN -0.384 nan 8.280 nan 0.000 0.455 739 V N 3.687 123.803 119.914 0.337 0.000 2.482 739 V HA 0.488 4.608 4.120 -0.001 0.000 0.295 739 V C -0.706 175.516 176.094 0.214 0.000 1.026 739 V CA -0.990 61.462 62.300 0.253 0.000 0.856 739 V CB 1.713 33.626 31.823 0.150 0.000 1.001 739 V HN 0.739 nan 8.190 nan 0.000 0.424 740 R N 3.975 124.576 120.500 0.169 0.000 2.387 740 R HA 0.692 5.032 4.340 -0.001 0.000 0.314 740 R C -1.543 174.745 176.300 -0.020 0.000 0.958 740 R CA -0.787 55.303 56.100 -0.018 0.000 0.846 740 R CB 1.567 31.645 30.300 -0.370 0.000 1.147 740 R HN 0.588 nan 8.270 nan 0.000 0.447 741 L N 4.800 126.021 121.223 -0.004 0.000 2.277 741 L HA 0.364 4.704 4.340 -0.001 0.000 0.284 741 L C -1.072 175.838 176.870 0.067 0.000 1.028 741 L CA -0.104 54.751 54.840 0.025 0.000 0.835 741 L CB 1.292 43.352 42.059 0.001 0.000 1.215 741 L HN 0.628 nan 8.230 nan 0.000 0.425 742 D N 4.132 124.574 120.400 0.070 0.000 2.264 742 D HA 0.195 4.834 4.640 -0.001 0.000 0.250 742 D C -0.531 175.852 176.300 0.139 0.000 1.113 742 D CA -0.132 53.931 54.000 0.105 0.000 0.871 742 D CB 2.308 43.126 40.800 0.031 0.000 1.167 742 D HN 0.232 nan 8.370 nan 0.000 0.447 743 V N 3.089 123.112 119.914 0.181 0.000 2.389 743 V HA 0.045 4.164 4.120 -0.001 0.000 0.264 743 V C 1.651 177.825 176.094 0.134 0.000 1.049 743 V CA -0.065 62.337 62.300 0.170 0.000 0.932 743 V CB 0.868 32.830 31.823 0.231 0.000 1.011 743 V HN 0.680 nan 8.190 nan 0.000 0.475 744 T N -0.076 114.529 114.554 0.085 0.000 3.051 744 T HA 0.120 4.470 4.350 -0.001 0.000 0.255 744 T C 0.332 175.058 174.700 0.043 0.000 1.085 744 T CA 0.262 62.388 62.100 0.044 0.000 1.109 744 T CB 0.304 69.168 68.868 -0.006 0.000 0.921 744 T HN 0.544 nan 8.240 nan 0.000 0.488 745 D N 0.461 120.893 120.400 0.054 0.000 2.753 745 D HA 0.564 5.204 4.640 -0.001 0.000 0.224 745 D C -1.466 174.866 176.300 0.055 0.000 1.213 745 D CA -0.321 53.706 54.000 0.044 0.000 0.833 745 D CB 2.390 43.204 40.800 0.023 0.000 1.607 745 D HN 0.340 nan 8.370 nan 0.000 0.463 746 S N 0.589 116.315 115.700 0.044 0.000 2.547 746 S HA 0.746 5.215 4.470 -0.001 0.000 0.270 746 S C -0.771 173.844 174.600 0.025 0.000 1.150 746 S CA -0.521 57.700 58.200 0.036 0.000 0.850 746 S CB 0.839 64.053 63.200 0.024 0.000 1.118 746 S HN 0.695 nan 8.310 nan 0.000 0.461 747 V N -0.788 119.144 119.914 0.031 0.000 3.284 747 V HA 1.048 5.167 4.120 -0.001 0.000 0.309 747 V C 0.047 176.174 176.094 0.056 0.000 1.190 747 V CA -0.207 62.111 62.300 0.031 0.000 1.038 747 V CB 1.099 32.938 31.823 0.025 0.000 1.198 747 V HN 1.605 nan 8.190 nan 0.000 0.465 748 S N -0.968 114.766 115.700 0.055 0.000 2.595 748 S HA 0.394 4.864 4.470 -0.001 0.000 0.270 748 S C -0.635 173.989 174.600 0.040 0.000 1.145 748 S CA 0.200 58.458 58.200 0.096 0.000 0.825 748 S CB 1.766 65.097 63.200 0.217 0.000 1.107 748 S HN 1.244 nan 8.310 nan 0.000 0.461 749 D N 1.014 121.423 120.400 0.015 0.000 2.339 749 D HA 0.136 4.775 4.640 -0.001 0.000 0.217 749 D C 0.233 176.537 176.300 0.006 0.000 1.050 749 D CA 0.295 54.290 54.000 -0.008 0.000 0.856 749 D CB -0.092 40.682 40.800 -0.043 0.000 0.922 749 D HN 0.527 nan 8.370 nan 0.000 0.518 750 Q N 0.052 119.878 119.800 0.044 0.000 2.243 750 Q HA 0.592 4.931 4.340 -0.001 0.000 0.252 750 Q C 0.898 176.920 176.000 0.037 0.000 0.909 750 Q CA -0.339 55.495 55.803 0.051 0.000 0.922 750 Q CB 1.947 30.751 28.738 0.110 0.000 1.215 750 Q HN 0.130 nan 8.270 nan 0.000 0.427 751 A N 3.289 126.122 122.820 0.020 0.000 1.940 751 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 751 A C 0.969 178.556 177.584 0.005 0.000 1.176 751 A CA 1.471 53.514 52.037 0.010 0.000 0.631 751 A CB -0.065 18.939 19.000 0.006 0.000 0.814 751 A HN 0.732 nan 8.150 nan 0.000 0.446 752 N N -0.639 118.065 118.700 0.005 0.000 2.273 752 N HA 0.122 4.862 4.740 -0.001 0.000 0.231 752 N C 1.016 176.503 175.510 -0.038 0.000 1.134 752 N CA 0.739 53.781 53.050 -0.013 0.000 0.856 752 N CB 0.594 39.075 38.487 -0.010 0.000 1.068 752 N HN 0.414 nan 8.380 nan 0.000 0.510 753 G N 0.068 108.852 108.800 -0.026 0.000 3.042 753 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.212 753 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.212 753 G C 0.761 175.578 174.900 -0.138 0.000 1.166 753 G CA -0.294 44.750 45.100 -0.094 0.000 0.767 753 G HN 0.076 nan 8.290 nan 0.000 0.546 754 R N 0.675 121.132 120.500 -0.071 0.000 2.485 754 R HA 0.126 4.465 4.340 -0.001 0.000 0.304 754 R C 1.498 177.747 176.300 -0.086 0.000 0.934 754 R CA 1.314 57.380 56.100 -0.057 0.000 1.102 754 R CB -0.100 30.182 30.300 -0.030 0.000 0.906 754 R HN 0.409 nan 8.270 nan 0.000 0.407 755 G N 3.599 112.364 108.800 -0.058 0.000 2.212 755 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.266 755 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.266 755 G C 0.936 175.838 174.900 0.002 0.000 0.978 755 G CA 0.646 45.744 45.100 -0.003 0.000 0.632 755 G HN 0.660 nan 8.290 nan 0.000 0.537 756 K N -0.912 119.322 120.400 -0.278 0.000 2.167 756 K HA 0.230 4.550 4.320 -0.001 0.000 0.203 756 K C 0.506 176.873 176.600 -0.389 0.000 1.052 756 K CA 0.688 56.681 56.287 -0.490 0.000 0.956 756 K CB 0.035 31.805 32.500 -1.216 0.000 0.735 756 K HN 0.470 nan 8.250 nan 0.000 0.451 757 F N -0.255 119.679 119.950 -0.026 0.000 2.556 757 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 757 F C -0.309 175.105 175.800 -0.644 0.000 1.059 757 F CA -1.501 56.335 58.000 -0.272 0.000 0.953 757 F CB 1.787 40.697 39.000 -0.149 0.000 1.227 757 F HN -0.271 nan 8.300 nan 0.000 0.478 758 A N 1.211 123.638 122.820 -0.656 0.000 2.408 758 A HA 0.767 5.086 4.320 -0.001 0.000 0.295 758 A C -0.757 176.257 177.584 -0.951 0.000 1.040 758 A CA -0.608 51.031 52.037 -0.664 0.000 0.707 758 A CB 1.185 19.867 19.000 -0.529 0.000 1.235 758 A HN 0.766 nan 8.150 nan 0.000 0.418 759 T N -1.103 113.125 114.554 -0.542 0.000 2.906 759 T HA 0.917 5.267 4.350 -0.001 0.000 0.295 759 T C -0.485 174.331 174.700 0.193 0.000 1.075 759 T CA -0.322 61.536 62.100 -0.402 0.000 1.005 759 T CB 1.965 70.559 68.868 -0.457 0.000 1.136 759 T HN 2.176 nan 8.240 nan 0.000 0.498 760 A N 0.244 123.327 122.820 0.438 0.000 2.485 760 A HA 0.798 5.118 4.320 -0.001 0.000 0.285 760 A C 0.892 178.728 177.584 0.420 0.000 1.045 760 A CA -0.333 52.034 52.037 0.549 0.000 0.792 760 A CB 0.765 20.193 19.000 0.714 0.000 1.307 760 A HN 1.443 nan 8.150 nan 0.000 0.406 761 A N 1.423 124.378 122.820 0.226 0.000 1.972 761 A HA 0.237 4.556 4.320 -0.001 0.000 0.219 761 A C 0.802 178.491 177.584 0.176 0.000 1.169 761 A CA 2.042 54.206 52.037 0.210 0.000 0.635 761 A CB -0.032 19.014 19.000 0.076 0.000 0.810 761 A HN 0.946 nan 8.150 nan 0.000 0.446 762 E N -1.480 118.806 120.200 0.143 0.000 2.451 762 E HA 0.465 4.815 4.350 -0.001 0.000 0.295 762 E C -2.144 174.547 176.600 0.152 0.000 0.966 762 E CA -0.481 55.992 56.400 0.122 0.000 0.808 762 E CB 1.862 31.595 29.700 0.055 0.000 1.242 762 E HN -0.015 nan 8.360 nan 0.000 0.412 763 V N 3.700 123.698 119.914 0.140 0.000 2.540 763 V HA 0.607 4.726 4.120 -0.001 0.000 0.302 763 V C -0.345 175.779 176.094 0.051 0.000 1.035 763 V CA -0.795 61.577 62.300 0.120 0.000 0.873 763 V CB 1.788 33.675 31.823 0.107 0.000 0.992 763 V HN 0.635 nan 8.190 nan 0.000 0.428 764 N N 1.836 120.558 118.700 0.038 0.000 2.494 764 N HA 0.740 5.480 4.740 -0.001 0.000 0.270 764 N C -1.260 174.174 175.510 -0.128 0.000 1.285 764 N CA -0.357 52.661 53.050 -0.054 0.000 0.812 764 N CB 2.546 41.012 38.487 -0.036 0.000 1.557 764 N HN 0.623 nan 8.380 nan 0.000 0.487 765 V N -0.656 119.063 119.914 -0.325 0.000 2.864 765 V HA 0.764 4.883 4.120 -0.001 0.000 0.314 765 V C -0.984 174.711 176.094 -0.665 0.000 1.073 765 V CA -0.410 61.716 62.300 -0.290 0.000 0.956 765 V CB 1.964 33.738 31.823 -0.080 0.000 1.023 765 V HN 0.718 nan 8.190 nan 0.000 0.435 766 H N 1.759 120.835 119.070 0.010 0.000 2.985 766 H HA 0.833 5.389 4.556 -0.001 0.000 0.360 766 H C -0.062 175.247 175.328 -0.030 0.000 1.221 766 H CA -0.110 55.923 56.048 -0.026 0.000 1.121 766 H CB 2.490 32.241 29.762 -0.018 0.000 1.854 766 H HN 1.151 nan 8.280 nan 0.000 0.551 767 G N 0.000 108.857 108.800 0.095 0.000 5.446 767 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 767 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 767 G CA 0.000 45.135 45.100 0.058 0.000 0.502 767 G HN 0.000 nan 8.290 nan 0.000 0.925