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 1td0_1_D DATA FIRST_RESID 611 DATA SEQUENCE EVRIFAGNDP AHTATGSSGI SSPTPALTPL MLDEATGKLV VWDGQKAGSA DATA SEQUENCE VGILVLPLEG TETALTYYKS GTFATEAIHW PESVDEHKKA NAFAGSALSH DATA SEQUENCE AAL 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 611 E HA 0.000 nan 4.350 nan 0.000 0.291 611 E C 0.000 176.605 176.600 0.008 0.000 1.382 611 E CA 0.000 56.405 56.400 0.009 0.000 0.976 611 E CB 0.000 29.705 29.700 0.008 0.000 0.812 612 V N 0.014 119.933 119.914 0.008 0.000 2.963 612 V HA 0.832 4.952 4.120 0.000 0.000 0.306 612 V C 1.033 177.128 176.094 0.001 0.000 1.077 612 V CA 0.409 62.712 62.300 0.004 0.000 1.124 612 V CB 1.009 32.833 31.823 0.003 0.000 0.987 612 V HN 1.564 nan 8.190 nan 0.000 0.487 613 R N 3.816 124.313 120.500 -0.005 0.000 2.724 613 R HA 0.554 4.894 4.340 0.000 0.000 0.284 613 R C 0.522 176.792 176.300 -0.049 0.000 1.481 613 R CA 0.093 56.190 56.100 -0.005 0.000 1.652 613 R CB -0.541 29.762 30.300 0.005 0.000 1.175 613 R HN 0.911 nan 8.270 nan 0.000 0.613 614 I N -0.036 120.468 120.570 -0.111 0.000 2.358 614 I HA -0.229 3.942 4.170 0.000 0.000 0.257 614 I C 0.548 176.358 176.117 -0.511 0.000 1.123 614 I CA 1.588 62.718 61.300 -0.284 0.000 1.393 614 I CB -0.453 37.311 38.000 -0.393 0.000 1.073 614 I HN 0.542 nan 8.210 nan 0.000 0.437 615 F N 0.765 120.562 119.950 -0.255 0.000 2.344 615 F HA 0.526 5.053 4.527 -0.000 0.000 0.344 615 F C 1.197 176.846 175.800 -0.251 0.000 1.140 615 F CA -0.834 56.907 58.000 -0.431 0.000 1.256 615 F CB -0.022 38.694 39.000 -0.473 0.000 1.573 615 F HN -0.115 nan 8.300 nan 0.000 0.547 616 A N 1.921 124.703 122.820 -0.064 0.000 2.253 616 A HA 0.472 4.792 4.320 0.000 0.000 0.225 616 A C 1.027 178.601 177.584 -0.016 0.000 1.521 616 A CA 0.730 52.759 52.037 -0.014 0.000 1.494 616 A CB -1.167 17.844 19.000 0.017 0.000 0.804 616 A HN 0.670 nan 8.150 nan 0.000 0.614 617 G N -0.883 107.895 108.800 -0.036 0.000 2.677 617 G HA2 0.397 4.357 3.960 0.000 0.000 0.291 617 G HA3 0.397 4.357 3.960 0.000 0.000 0.291 617 G C 0.260 175.112 174.900 -0.079 0.000 1.435 617 G CA 0.061 45.130 45.100 -0.051 0.000 0.826 617 G HN 0.223 nan 8.290 nan 0.000 0.491 618 N N -0.390 118.263 118.700 -0.078 0.000 2.432 618 N HA -0.036 4.704 4.740 0.000 0.000 0.174 618 N C -0.023 175.411 175.510 -0.126 0.000 1.037 618 N CA 0.400 53.393 53.050 -0.095 0.000 0.892 618 N CB -0.078 38.370 38.487 -0.064 0.000 1.049 618 N HN 0.607 nan 8.380 nan 0.000 0.442 619 D N 2.826 123.160 120.400 -0.110 0.000 2.502 619 D HA 0.080 4.720 4.640 0.000 0.000 0.249 619 D C -2.201 173.970 176.300 -0.214 0.000 1.188 619 D CA -1.120 52.808 54.000 -0.121 0.000 0.890 619 D CB -0.062 40.691 40.800 -0.077 0.000 1.140 619 D HN 0.122 nan 8.370 nan 0.000 0.505 620 P HA 0.098 nan 4.420 nan 0.000 0.261 620 P C -0.476 176.463 177.300 -0.601 0.000 1.173 620 P CA 0.164 63.014 63.100 -0.416 0.000 0.760 620 P CB 0.466 31.958 31.700 -0.348 0.000 0.783 621 A N 3.848 126.304 122.820 -0.607 0.000 2.327 621 A HA 0.439 4.760 4.320 0.000 0.000 0.283 621 A C -0.411 176.929 177.584 -0.407 0.000 1.127 621 A CA -0.078 51.696 52.037 -0.439 0.000 0.810 621 A CB 0.058 18.742 19.000 -0.526 0.000 1.066 621 A HN 0.674 nan 8.150 nan 0.000 0.492 622 H N -0.448 118.676 119.070 0.090 0.000 2.821 622 H HA 0.625 5.181 4.556 0.000 0.000 0.373 622 H C 0.167 175.547 175.328 0.086 0.000 1.165 622 H CA -0.223 55.857 56.048 0.054 0.000 1.154 622 H CB 2.183 31.946 29.762 0.001 0.000 1.765 622 H HN 0.800 nan 8.280 nan 0.000 0.549 623 T N -0.444 114.177 114.554 0.112 0.000 2.940 623 T HA 0.904 5.254 4.350 0.000 0.000 0.288 623 T C -0.364 174.197 174.700 -0.231 0.000 1.045 623 T CA -0.746 61.295 62.100 -0.098 0.000 1.018 623 T CB 2.018 70.795 68.868 -0.151 0.000 1.151 623 T HN 0.736 nan 8.240 nan 0.000 0.529 624 A N 0.872 123.404 122.820 -0.480 0.000 2.602 624 A HA 0.893 5.213 4.320 0.000 0.000 0.290 624 A C -0.110 177.226 177.584 -0.414 0.000 1.114 624 A CA -0.748 50.988 52.037 -0.501 0.000 0.683 624 A CB 1.255 19.824 19.000 -0.719 0.000 1.281 624 A HN 1.441 nan 8.150 nan 0.000 0.416 625 T N -1.648 112.823 114.554 -0.137 0.000 2.908 625 T HA 0.886 5.236 4.350 0.000 0.000 0.290 625 T C -0.002 174.819 174.700 0.202 0.000 1.034 625 T CA -0.188 61.943 62.100 0.052 0.000 1.010 625 T CB 1.835 70.713 68.868 0.018 0.000 1.068 625 T HN 2.185 nan 8.240 nan 0.000 0.481 626 G N -0.153 108.783 108.800 0.228 0.000 2.601 626 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 626 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 626 G C -0.964 173.986 174.900 0.083 0.000 1.456 626 G CA -0.759 44.445 45.100 0.174 0.000 0.804 626 G HN 0.883 nan 8.290 nan 0.000 0.499 627 S N -0.231 115.498 115.700 0.047 0.000 2.516 627 S HA 0.433 4.903 4.470 0.000 0.000 0.282 627 S C 0.724 175.327 174.600 0.005 0.000 1.286 627 S CA 0.281 58.495 58.200 0.023 0.000 1.066 627 S CB 0.436 63.646 63.200 0.017 0.000 0.884 627 S HN 1.130 nan 8.310 nan 0.000 0.491 628 S N 3.255 118.958 115.700 0.005 0.000 2.525 628 S HA 0.617 5.087 4.470 0.000 0.000 0.278 628 S C 0.824 175.420 174.600 -0.006 0.000 1.234 628 S CA -0.229 57.967 58.200 -0.006 0.000 1.058 628 S CB 0.967 64.167 63.200 0.001 0.000 0.983 628 S HN 0.945 nan 8.310 nan 0.000 0.495 629 G N 3.960 112.753 108.800 -0.011 0.000 3.519 629 G HA2 0.285 4.245 3.960 0.000 0.000 0.269 629 G HA3 0.285 4.245 3.960 0.000 0.000 0.269 629 G C 0.061 174.957 174.900 -0.007 0.000 1.028 629 G CA -0.301 44.794 45.100 -0.007 0.000 0.809 629 G HN 0.678 nan 8.290 nan 0.000 0.521 630 I N 2.217 122.783 120.570 -0.007 0.000 2.441 630 I HA 0.174 4.344 4.170 0.000 0.000 0.287 630 I C 0.734 176.849 176.117 -0.004 0.000 1.049 630 I CA -0.168 61.128 61.300 -0.006 0.000 1.381 630 I CB 1.759 39.756 38.000 -0.005 0.000 1.409 630 I HN 0.136 nan 8.210 nan 0.000 0.523 631 S N 2.986 118.683 115.700 -0.005 0.000 2.592 631 S HA 0.433 4.903 4.470 0.000 0.000 0.243 631 S C -0.156 174.441 174.600 -0.005 0.000 1.160 631 S CA -0.529 57.669 58.200 -0.004 0.000 1.145 631 S CB -0.129 63.068 63.200 -0.005 0.000 0.909 631 S HN 0.681 nan 8.310 nan 0.000 0.487 632 S N -0.772 114.925 115.700 -0.005 0.000 2.552 632 S HA 0.609 5.079 4.470 0.000 0.000 0.272 632 S C -3.591 171.006 174.600 -0.005 0.000 1.150 632 S CA -1.284 56.913 58.200 -0.006 0.000 0.849 632 S CB 0.415 63.609 63.200 -0.009 0.000 1.113 632 S HN 0.044 nan 8.310 nan 0.000 0.458 633 P HA 0.216 nan 4.420 nan 0.000 0.260 633 P C -0.729 176.568 177.300 -0.005 0.000 1.185 633 P CA 0.540 63.637 63.100 -0.004 0.000 0.763 633 P CB 0.133 31.829 31.700 -0.006 0.000 0.776 634 T N 6.225 120.780 114.554 0.002 0.000 2.841 634 T HA 0.423 4.773 4.350 0.000 0.000 0.285 634 T C -2.445 172.268 174.700 0.022 0.000 0.991 634 T CA -1.679 60.425 62.100 0.007 0.000 0.966 634 T CB 1.433 70.307 68.868 0.010 0.000 0.962 634 T HN 0.231 nan 8.240 nan 0.000 0.438 635 P HA 0.378 nan 4.420 nan 0.000 0.272 635 P C -0.490 176.882 177.300 0.120 0.000 1.240 635 P CA -0.476 62.672 63.100 0.080 0.000 0.791 635 P CB 0.620 32.363 31.700 0.071 0.000 0.978 636 A N 1.676 124.564 122.820 0.114 0.000 2.346 636 A HA 0.361 4.681 4.320 0.000 0.000 0.252 636 A C 0.925 178.532 177.584 0.038 0.000 1.089 636 A CA -0.417 51.663 52.037 0.073 0.000 0.797 636 A CB -0.853 18.186 19.000 0.065 0.000 1.047 636 A HN 0.710 nan 8.150 nan 0.000 0.494 637 L N -0.801 120.413 121.223 -0.016 0.000 4.140 637 L HA -0.160 4.180 4.340 0.000 0.000 0.406 637 L C 0.119 176.853 176.870 -0.225 0.000 1.175 637 L CA 0.447 55.196 54.840 -0.153 0.000 0.939 637 L CB -2.647 39.234 42.059 -0.295 0.000 2.105 637 L HN 0.748 nan 8.230 nan 0.000 0.803 638 T N 0.286 114.785 114.554 -0.091 0.000 2.795 638 T HA 0.473 4.823 4.350 0.000 0.000 0.282 638 T C -2.253 172.388 174.700 -0.098 0.000 0.980 638 T CA -1.237 60.819 62.100 -0.073 0.000 1.012 638 T CB 1.735 70.619 68.868 0.027 0.000 0.936 638 T HN -0.141 nan 8.240 nan 0.000 0.457 639 P HA 0.254 nan 4.420 nan 0.000 0.268 639 P C -0.857 176.479 177.300 0.060 0.000 1.204 639 P CA -0.115 62.942 63.100 -0.070 0.000 0.768 639 P CB 0.431 32.022 31.700 -0.183 0.000 0.842 640 L N 3.736 124.979 121.223 0.033 0.000 2.342 640 L HA 0.687 5.027 4.340 0.000 0.000 0.271 640 L C 0.383 177.279 176.870 0.043 0.000 1.008 640 L CA -0.832 54.021 54.840 0.022 0.000 0.818 640 L CB 1.540 43.536 42.059 -0.105 0.000 1.296 640 L HN 0.362 nan 8.230 nan 0.000 0.427 641 M N 1.187 120.839 119.600 0.087 0.000 2.691 641 M HA 0.616 5.096 4.480 0.000 0.000 0.293 641 M C -1.718 174.601 176.300 0.032 0.000 1.259 641 M CA -0.858 54.508 55.300 0.110 0.000 0.827 641 M CB 2.288 35.056 32.600 0.280 0.000 1.753 641 M HN 0.335 nan 8.290 nan 0.000 0.465 642 L N 1.612 122.854 121.223 0.031 0.000 2.312 642 L HA 0.321 4.661 4.340 0.000 0.000 0.281 642 L C -0.158 176.724 176.870 0.020 0.000 1.070 642 L CA -0.459 54.386 54.840 0.008 0.000 0.805 642 L CB 0.970 43.035 42.059 0.010 0.000 1.174 642 L HN 0.714 nan 8.230 nan 0.000 0.434 643 D N 3.291 123.695 120.400 0.007 0.000 2.339 643 D HA -0.028 4.612 4.640 0.000 0.000 0.256 643 D C 0.921 177.226 176.300 0.009 0.000 1.214 643 D CA -0.101 53.903 54.000 0.008 0.000 0.877 643 D CB 1.207 42.008 40.800 0.001 0.000 1.111 643 D HN 0.479 nan 8.370 nan 0.000 0.478 644 E N 2.998 123.205 120.200 0.012 0.000 2.114 644 E HA -0.232 4.118 4.350 0.000 0.000 0.199 644 E C 1.535 178.140 176.600 0.009 0.000 1.008 644 E CA 1.394 57.801 56.400 0.013 0.000 0.810 644 E CB -0.070 29.637 29.700 0.012 0.000 0.739 644 E HN 0.663 nan 8.360 nan 0.000 0.456 645 A N 0.469 123.293 122.820 0.005 0.000 1.935 645 A HA -0.080 4.240 4.320 0.000 0.000 0.214 645 A C 2.333 179.920 177.584 0.004 0.000 1.178 645 A CA 2.010 54.050 52.037 0.004 0.000 0.640 645 A CB -0.328 18.673 19.000 0.002 0.000 0.825 645 A HN 0.385 nan 8.150 nan 0.000 0.447 646 T N -5.742 108.814 114.554 0.003 0.000 3.023 646 T HA 0.412 4.762 4.350 0.000 0.000 0.249 646 T C 1.487 176.190 174.700 0.004 0.000 1.050 646 T CA 1.205 63.307 62.100 0.003 0.000 1.088 646 T CB 0.275 69.143 68.868 0.001 0.000 0.946 646 T HN 1.668 nan 8.240 nan 0.000 0.480 647 G N 1.622 110.425 108.800 0.005 0.000 2.176 647 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 647 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 647 G C -0.028 174.872 174.900 -0.000 0.000 0.979 647 G CA 0.204 45.307 45.100 0.006 0.000 0.641 647 G HN 0.700 nan 8.290 nan 0.000 0.530 648 K N -0.169 120.229 120.400 -0.004 0.000 2.098 648 K HA 0.645 4.965 4.320 0.000 0.000 0.257 648 K C 0.523 177.108 176.600 -0.026 0.000 0.999 648 K CA -0.679 55.601 56.287 -0.011 0.000 0.924 648 K CB 1.151 33.647 32.500 -0.007 0.000 1.028 648 K HN 0.154 nan 8.250 nan 0.000 0.466 649 L N 2.669 123.863 121.223 -0.048 0.000 2.331 649 L HA 0.257 4.597 4.340 0.000 0.000 0.278 649 L C 0.005 176.845 176.870 -0.049 0.000 1.106 649 L CA -0.460 54.332 54.840 -0.081 0.000 0.824 649 L CB 0.796 42.752 42.059 -0.172 0.000 1.142 649 L HN 0.429 nan 8.230 nan 0.000 0.443 650 V N 1.131 121.028 119.914 -0.029 0.000 3.167 650 V HA 0.543 4.663 4.120 0.000 0.000 0.310 650 V C -0.050 176.052 176.094 0.014 0.000 1.207 650 V CA -1.026 61.269 62.300 -0.009 0.000 1.059 650 V CB 1.856 33.677 31.823 -0.003 0.000 1.079 650 V HN 0.286 nan 8.190 nan 0.000 0.446 651 V N 1.116 121.043 119.914 0.021 0.000 2.673 651 V HA 0.020 4.140 4.120 0.000 0.000 0.303 651 V C 0.072 176.226 176.094 0.100 0.000 1.046 651 V CA 0.326 62.657 62.300 0.052 0.000 1.126 651 V CB 0.433 32.272 31.823 0.027 0.000 0.934 651 V HN 0.980 nan 8.190 nan 0.000 0.487 652 W N 6.196 127.465 121.300 -0.051 0.000 2.322 652 W HA 0.182 4.843 4.660 0.000 0.000 0.328 652 W C 1.073 177.580 176.519 -0.020 0.000 1.395 652 W CA -0.640 56.680 57.345 -0.042 0.000 1.267 652 W CB 0.405 29.826 29.460 -0.064 0.000 1.259 652 W HN 0.834 nan 8.180 nan 0.000 0.560 653 D N 2.903 122.991 120.400 -0.521 0.000 2.349 653 D HA 0.079 4.719 4.640 0.000 0.000 0.224 653 D C 1.773 177.560 176.300 -0.855 0.000 1.029 653 D CA 0.599 54.283 54.000 -0.526 0.000 0.879 653 D CB -0.309 40.313 40.800 -0.296 0.000 0.906 653 D HN 0.734 nan 8.370 nan 0.000 0.528 654 G N 0.206 107.872 108.800 -1.890 0.000 2.168 654 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 654 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 654 G C 1.144 175.646 174.900 -0.664 0.000 0.977 654 G CA 0.508 44.559 45.100 -1.748 0.000 0.659 654 G HN 0.333 nan 8.290 nan 0.000 0.533 655 Q N -0.324 119.200 119.800 -0.459 0.000 2.378 655 Q HA 0.134 4.474 4.340 0.000 0.000 0.205 655 Q C 1.055 177.039 176.000 -0.027 0.000 0.954 655 Q CA 1.148 56.846 55.803 -0.174 0.000 0.901 655 Q CB 0.281 28.937 28.738 -0.136 0.000 0.981 655 Q HN 0.683 nan 8.270 nan 0.000 0.483 656 K N -0.501 119.950 120.400 0.084 0.000 2.501 656 K HA 0.572 4.892 4.320 0.000 0.000 0.252 656 K C -1.288 175.519 176.600 0.345 0.000 0.934 656 K CA -0.452 55.946 56.287 0.185 0.000 0.797 656 K CB 2.350 34.937 32.500 0.144 0.000 1.270 656 K HN -0.064 nan 8.250 nan 0.000 0.431 657 A N 0.669 123.629 122.820 0.234 0.000 2.425 657 A HA 0.516 4.836 4.320 0.000 0.000 0.249 657 A C 1.144 178.801 177.584 0.123 0.000 1.084 657 A CA 0.987 53.138 52.037 0.190 0.000 0.781 657 A CB -0.321 18.754 19.000 0.125 0.000 1.019 657 A HN 0.997 nan 8.150 nan 0.000 0.490 658 G N 0.693 109.515 108.800 0.036 0.000 2.184 658 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 658 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 658 G C 1.005 175.927 174.900 0.036 0.000 0.975 658 G CA 1.375 46.489 45.100 0.023 0.000 0.642 658 G HN 2.080 nan 8.290 nan 0.000 0.536 659 S N -0.997 114.753 115.700 0.083 0.000 2.575 659 S HA 0.646 5.116 4.470 0.000 0.000 0.215 659 S C 1.160 175.778 174.600 0.031 0.000 0.966 659 S CA 1.091 59.373 58.200 0.138 0.000 0.911 659 S CB 0.630 64.007 63.200 0.294 0.000 0.780 659 S HN 1.801 nan 8.310 nan 0.000 0.514 660 A N 2.026 124.653 122.820 -0.322 0.000 2.343 660 A HA 0.572 4.892 4.320 0.000 0.000 0.305 660 A C 0.946 178.521 177.584 -0.014 0.000 1.308 660 A CA -0.434 51.331 52.037 -0.453 0.000 0.949 660 A CB 0.099 18.340 19.000 -1.265 0.000 1.148 660 A HN 0.959 nan 8.150 nan 0.000 0.545 661 V N 0.915 120.846 119.914 0.028 0.000 3.647 661 V HA 0.587 4.707 4.120 0.000 0.000 0.279 661 V C 0.676 176.825 176.094 0.092 0.000 1.314 661 V CA 0.637 62.981 62.300 0.074 0.000 1.125 661 V CB -0.771 31.067 31.823 0.025 0.000 0.907 661 V HN 1.196 nan 8.190 nan 0.000 0.434 662 G N -0.426 108.413 108.800 0.066 0.000 2.506 662 G HA2 0.638 4.598 3.960 0.000 0.000 0.292 662 G HA3 0.638 4.598 3.960 0.000 0.000 0.292 662 G C -1.806 173.109 174.900 0.025 0.000 1.425 662 G CA -0.804 44.356 45.100 0.100 0.000 0.788 662 G HN 0.153 nan 8.290 nan 0.000 0.490 663 I N 0.627 121.206 120.570 0.015 0.000 2.466 663 I HA 0.297 4.467 4.170 0.000 0.000 0.289 663 I C -0.388 175.765 176.117 0.059 0.000 1.026 663 I CA -0.853 60.403 61.300 -0.075 0.000 1.078 663 I CB 2.022 39.790 38.000 -0.387 0.000 1.249 663 I HN 0.414 nan 8.210 nan 0.000 0.429 664 L N 7.191 128.422 121.223 0.014 0.000 2.540 664 L HA 0.041 4.381 4.340 0.000 0.000 0.276 664 L C 0.676 177.541 176.870 -0.008 0.000 1.212 664 L CA 0.843 55.694 54.840 0.017 0.000 0.893 664 L CB 1.164 43.230 42.059 0.012 0.000 1.138 664 L HN 0.497 nan 8.230 nan 0.000 0.491 665 V N 5.134 124.975 119.914 -0.122 0.000 2.426 665 V HA 0.071 4.191 4.120 0.000 0.000 0.242 665 V C 0.763 176.825 176.094 -0.052 0.000 1.036 665 V CA 0.708 62.865 62.300 -0.239 0.000 1.044 665 V CB -0.300 31.221 31.823 -0.504 0.000 0.688 665 V HN 0.568 nan 8.190 nan 0.000 0.462 666 L N 1.657 122.858 121.223 -0.036 0.000 2.354 666 L HA 0.482 4.822 4.340 0.000 0.000 0.269 666 L C -2.538 174.340 176.870 0.013 0.000 1.005 666 L CA -1.974 52.866 54.840 0.000 0.000 0.819 666 L CB 2.163 44.218 42.059 -0.007 0.000 1.311 666 L HN 0.033 nan 8.230 nan 0.000 0.423 667 P HA 0.106 nan 4.420 nan 0.000 0.267 667 P C -1.162 176.149 177.300 0.017 0.000 1.200 667 P CA 0.022 63.138 63.100 0.027 0.000 0.772 667 P CB 0.924 32.642 31.700 0.030 0.000 0.855 668 L N 2.553 123.785 121.223 0.015 0.000 2.329 668 L HA 0.257 4.598 4.340 0.000 0.000 0.279 668 L C 1.671 178.545 176.870 0.007 0.000 1.014 668 L CA -0.707 54.139 54.840 0.010 0.000 0.814 668 L CB 1.609 43.673 42.059 0.009 0.000 1.257 668 L HN 0.277 nan 8.230 nan 0.000 0.424 669 E N 2.044 122.248 120.200 0.006 0.000 2.208 669 E HA -0.009 4.341 4.350 0.000 0.000 0.193 669 E C 1.414 178.015 176.600 0.001 0.000 0.988 669 E CA 1.026 57.429 56.400 0.004 0.000 0.828 669 E CB 0.302 30.005 29.700 0.004 0.000 0.763 669 E HN 1.007 nan 8.360 nan 0.000 0.478 670 G N 0.541 109.342 108.800 0.002 0.000 2.192 670 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 670 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 670 G C 0.963 175.863 174.900 0.000 0.000 0.999 670 G CA 0.675 45.775 45.100 -0.000 0.000 0.659 670 G HN 0.320 nan 8.290 nan 0.000 0.503 671 T N -1.599 112.956 114.554 0.001 0.000 3.091 671 T HA 0.499 4.849 4.350 0.000 0.000 0.277 671 T C 0.310 175.011 174.700 0.003 0.000 0.996 671 T CA 0.379 62.480 62.100 0.002 0.000 0.897 671 T CB 0.937 69.806 68.868 0.001 0.000 1.109 671 T HN 0.228 nan 8.240 nan 0.000 0.534 672 E N 2.330 122.532 120.200 0.004 0.000 2.354 672 E HA 0.351 4.702 4.350 0.000 0.000 0.269 672 E C 1.344 177.948 176.600 0.006 0.000 1.036 672 E CA 0.139 56.543 56.400 0.006 0.000 0.876 672 E CB 1.222 30.927 29.700 0.008 0.000 1.009 672 E HN 0.382 nan 8.360 nan 0.000 0.416 673 T N -1.007 113.551 114.554 0.008 0.000 3.057 673 T HA 0.431 4.781 4.350 0.000 0.000 0.254 673 T C 0.632 175.339 174.700 0.013 0.000 1.094 673 T CA 0.159 62.264 62.100 0.008 0.000 1.088 673 T CB 0.314 69.186 68.868 0.008 0.000 0.934 673 T HN 0.384 nan 8.240 nan 0.000 0.497 674 A N 0.999 123.828 122.820 0.016 0.000 2.527 674 A HA 0.811 5.131 4.320 0.000 0.000 0.293 674 A C -1.416 176.186 177.584 0.030 0.000 1.117 674 A CA -1.145 50.907 52.037 0.026 0.000 0.723 674 A CB 1.427 20.444 19.000 0.028 0.000 1.313 674 A HN 0.604 nan 8.150 nan 0.000 0.411 675 L N -2.518 118.735 121.223 0.050 0.000 2.403 675 L HA 0.950 5.290 4.340 0.000 0.000 0.253 675 L C -0.511 176.421 176.870 0.104 0.000 1.045 675 L CA -0.474 54.401 54.840 0.057 0.000 0.845 675 L CB 1.360 43.445 42.059 0.043 0.000 1.447 675 L HN 0.434 nan 8.230 nan 0.000 0.411 676 T N 1.255 115.855 114.554 0.077 0.000 2.807 676 T HA 0.766 5.116 4.350 0.000 0.000 0.279 676 T C -1.387 173.358 174.700 0.074 0.000 0.993 676 T CA -0.135 61.992 62.100 0.045 0.000 0.970 676 T CB 0.915 69.750 68.868 -0.054 0.000 0.950 676 T HN 0.739 nan 8.240 nan 0.000 0.441 677 Y N 0.222 120.444 120.300 -0.131 0.000 2.553 677 Y HA 0.720 5.270 4.550 0.000 0.000 0.347 677 Y C -1.400 174.423 175.900 -0.129 0.000 1.019 677 Y CA -2.110 55.900 58.100 -0.150 0.000 1.032 677 Y CB 0.581 39.006 38.460 -0.059 0.000 1.284 677 Y HN 0.552 nan 8.280 nan 0.000 0.466 678 Y N 2.280 122.637 120.300 0.096 0.000 2.359 678 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 678 Y C 1.126 177.059 175.900 0.055 0.000 1.143 678 Y CA -0.094 58.055 58.100 0.081 0.000 1.318 678 Y CB 1.341 39.953 38.460 0.254 0.000 1.234 678 Y HN 0.752 nan 8.280 nan 0.000 0.522 679 K N -0.326 120.169 120.400 0.158 0.000 2.374 679 K HA 0.321 4.641 4.320 0.000 0.000 0.202 679 K C -0.261 176.429 176.600 0.151 0.000 1.040 679 K CA 0.082 56.450 56.287 0.135 0.000 1.085 679 K CB 0.581 33.090 32.500 0.014 0.000 0.873 679 K HN 0.476 nan 8.250 nan 0.000 0.539 680 S N -0.984 114.829 115.700 0.189 0.000 2.615 680 S HA 0.785 5.255 4.470 0.000 0.000 0.269 680 S C -0.281 174.414 174.600 0.158 0.000 1.161 680 S CA -0.324 57.960 58.200 0.141 0.000 0.817 680 S CB 1.698 64.973 63.200 0.125 0.000 1.131 680 S HN 0.624 nan 8.310 nan 0.000 0.467 681 G N 0.093 108.937 108.800 0.073 0.000 2.440 681 G HA2 0.307 4.267 3.960 0.000 0.000 0.684 681 G HA3 0.307 4.267 3.960 0.000 0.000 0.684 681 G C -0.939 173.989 174.900 0.046 0.000 1.309 681 G CA -0.407 44.673 45.100 -0.033 0.000 0.931 681 G HN 1.224 nan 8.290 nan 0.000 0.612 682 T N 1.204 115.699 114.554 -0.098 0.000 2.770 682 T HA 0.660 5.010 4.350 0.000 0.000 0.283 682 T C -0.602 174.037 174.700 -0.101 0.000 0.988 682 T CA -0.085 62.025 62.100 0.017 0.000 0.957 682 T CB 0.709 69.576 68.868 -0.003 0.000 0.930 682 T HN 0.460 nan 8.240 nan 0.000 0.443 683 F N 1.469 121.405 119.950 -0.024 0.000 2.483 683 F HA 0.674 5.201 4.527 0.000 0.000 0.329 683 F C 0.732 176.546 175.800 0.024 0.000 1.064 683 F CA -1.522 56.424 58.000 -0.090 0.000 0.986 683 F CB 0.917 39.791 39.000 -0.210 0.000 1.218 683 F HN 0.568 nan 8.300 nan 0.000 0.484 684 A N 1.151 124.050 122.820 0.130 0.000 2.404 684 A HA 0.327 4.647 4.320 0.000 0.000 0.273 684 A C 1.061 178.781 177.584 0.227 0.000 1.144 684 A CA -0.202 51.916 52.037 0.134 0.000 0.806 684 A CB -0.172 18.849 19.000 0.035 0.000 1.080 684 A HN 0.911 nan 8.150 nan 0.000 0.509 685 T N 2.272 117.027 114.554 0.336 0.000 2.737 685 T HA -0.170 4.180 4.350 0.000 0.000 0.269 685 T C 1.447 176.374 174.700 0.378 0.000 1.040 685 T CA 2.414 64.780 62.100 0.444 0.000 1.142 685 T CB -0.160 68.953 68.868 0.409 0.000 0.861 685 T HN 0.814 nan 8.240 nan 0.000 0.456 686 E N 1.087 121.419 120.200 0.220 0.000 2.268 686 E HA 0.140 4.490 4.350 0.000 0.000 0.195 686 E C 2.188 178.851 176.600 0.105 0.000 0.995 686 E CA 0.805 57.304 56.400 0.165 0.000 0.836 686 E CB -0.348 29.414 29.700 0.103 0.000 0.763 686 E HN 0.540 nan 8.360 nan 0.000 0.491 687 A N 0.362 123.206 122.820 0.040 0.000 2.123 687 A HA 0.125 4.446 4.320 0.000 0.000 0.214 687 A C 0.956 178.394 177.584 -0.245 0.000 1.152 687 A CA -0.001 51.986 52.037 -0.083 0.000 0.728 687 A CB -0.115 18.824 19.000 -0.102 0.000 0.814 687 A HN 0.112 nan 8.150 nan 0.000 0.464 688 I N 1.118 121.574 120.570 -0.191 0.000 2.575 688 I HA 0.117 4.287 4.170 0.000 0.000 0.285 688 I C -0.227 175.595 176.117 -0.491 0.000 1.085 688 I CA -0.479 60.537 61.300 -0.473 0.000 1.403 688 I CB 0.574 38.173 38.000 -0.668 0.000 1.409 688 I HN 0.205 nan 8.210 nan 0.000 0.557 689 H N 5.421 124.268 119.070 -0.371 0.000 2.872 689 H HA 0.157 4.713 4.556 0.000 0.000 0.273 689 H C -0.789 174.386 175.328 -0.256 0.000 1.205 689 H CA -0.772 55.157 56.048 -0.198 0.000 1.342 689 H CB -0.138 29.566 29.762 -0.096 0.000 1.469 689 H HN 0.433 nan 8.280 nan 0.000 0.487 690 W N 4.279 125.674 121.300 0.158 0.000 2.215 690 W HA 0.289 4.949 4.660 0.000 0.000 0.342 690 W C -1.466 175.108 176.519 0.091 0.000 1.237 690 W CA -1.574 55.854 57.345 0.137 0.000 1.283 690 W CB -0.093 29.430 29.460 0.104 0.000 1.131 690 W HN 0.418 nan 8.180 nan 0.000 0.606 691 P HA 0.080 nan 4.420 nan 0.000 0.274 691 P C -0.788 176.566 177.300 0.090 0.000 1.231 691 P CA -0.237 62.928 63.100 0.110 0.000 0.790 691 P CB 0.743 32.429 31.700 -0.024 0.000 0.951 692 E N 0.948 121.171 120.200 0.038 0.000 2.529 692 E HA 0.174 4.524 4.350 0.000 0.000 0.259 692 E C 0.862 177.463 176.600 0.001 0.000 0.966 692 E CA 0.816 57.229 56.400 0.022 0.000 0.937 692 E CB -0.483 29.217 29.700 0.000 0.000 0.923 692 E HN 0.700 nan 8.360 nan 0.000 0.468 693 S N 1.266 116.967 115.700 0.002 0.000 3.447 693 S HA -0.159 4.311 4.470 0.000 0.000 0.371 693 S C 0.058 174.637 174.600 -0.035 0.000 0.951 693 S CA 0.690 58.878 58.200 -0.019 0.000 1.269 693 S CB -1.419 nan 63.200 nan 0.000 0.919 693 S HN 0.329 nan 8.310 nan 0.000 0.516 694 V N 1.388 121.286 119.914 -0.028 0.000 2.607 694 V HA 0.515 4.636 4.120 0.000 0.000 0.289 694 V C 0.536 176.597 176.094 -0.055 0.000 1.053 694 V CA -0.354 61.917 62.300 -0.048 0.000 0.996 694 V CB 1.505 33.332 31.823 0.007 0.000 0.995 694 V HN 0.732 nan 8.190 nan 0.000 0.476 695 D N 4.427 124.799 120.400 -0.048 0.000 2.533 695 D HA -0.021 4.619 4.640 0.000 0.000 0.236 695 D C 1.132 177.387 176.300 -0.074 0.000 1.137 695 D CA 0.478 54.453 54.000 -0.043 0.000 0.867 695 D CB 0.883 41.690 40.800 0.011 0.000 1.170 695 D HN 0.647 nan 8.370 nan 0.000 0.474 696 E N 2.292 122.387 120.200 -0.175 0.000 2.204 696 E HA -0.175 4.175 4.350 0.000 0.000 0.194 696 E C 1.483 177.950 176.600 -0.221 0.000 0.989 696 E CA 0.959 57.208 56.400 -0.252 0.000 0.824 696 E CB -0.077 29.422 29.700 -0.334 0.000 0.756 696 E HN 0.640 nan 8.360 nan 0.000 0.477 697 H N 0.695 119.756 119.070 -0.015 0.000 2.372 697 H HA 0.072 4.628 4.556 0.000 0.000 0.301 697 H C 1.967 177.314 175.328 0.031 0.000 1.065 697 H CA 0.865 56.913 56.048 -0.000 0.000 1.364 697 H CB 0.128 29.893 29.762 0.005 0.000 1.406 697 H HN 0.106 nan 8.280 nan 0.000 0.521 698 K N 0.865 121.374 120.400 0.182 0.000 2.211 698 K HA -0.095 4.225 4.320 0.000 0.000 0.203 698 K C 2.172 178.935 176.600 0.271 0.000 1.050 698 K CA 0.670 57.093 56.287 0.227 0.000 0.945 698 K CB 0.265 32.908 32.500 0.238 0.000 0.732 698 K HN 0.150 nan 8.250 nan 0.000 0.451 699 K N 1.186 121.676 120.400 0.150 0.000 2.062 699 K HA -0.060 4.260 4.320 0.000 0.000 0.205 699 K C 2.129 178.688 176.600 -0.068 0.000 1.051 699 K CA 1.053 57.316 56.287 -0.040 0.000 0.941 699 K CB -0.038 32.245 32.500 -0.362 0.000 0.719 699 K HN 0.076 nan 8.250 nan 0.000 0.440 700 A N 1.426 124.243 122.820 -0.005 0.000 1.930 700 A HA -0.096 4.224 4.320 0.000 0.000 0.217 700 A C 1.197 178.807 177.584 0.043 0.000 1.175 700 A CA 1.474 53.523 52.037 0.022 0.000 0.627 700 A CB -0.265 18.732 19.000 -0.005 0.000 0.815 700 A HN 0.395 nan 8.150 nan 0.000 0.443 701 N N -0.351 118.381 118.700 0.054 0.000 2.273 701 N HA 0.349 5.089 4.740 0.000 0.000 0.231 701 N C 1.123 176.617 175.510 -0.027 0.000 1.134 701 N CA 0.653 53.727 53.050 0.040 0.000 0.856 701 N CB 0.268 38.786 38.487 0.053 0.000 1.068 701 N HN 0.404 nan 8.380 nan 0.000 0.510 702 A N 0.099 122.816 122.820 -0.172 0.000 1.940 702 A HA -0.095 4.225 4.320 0.000 0.000 0.219 702 A C 1.258 178.439 177.584 -0.673 0.000 1.176 702 A CA 1.182 52.834 52.037 -0.642 0.000 0.631 702 A CB -0.605 17.605 19.000 -1.317 0.000 0.814 702 A HN 0.298 nan 8.150 nan 0.000 0.446 703 F N -0.252 119.653 119.950 -0.074 0.000 2.727 703 F HA 0.440 4.967 4.527 0.000 0.000 0.302 703 F C 1.348 177.146 175.800 -0.003 0.000 1.097 703 F CA -0.137 57.828 58.000 -0.058 0.000 1.330 703 F CB 0.027 39.026 39.000 -0.001 0.000 1.084 703 F HN 0.161 nan 8.300 nan 0.000 0.578 704 A N 0.916 123.815 122.820 0.131 0.000 2.545 704 A HA 0.397 4.717 4.320 0.000 0.000 0.253 704 A C 1.395 179.032 177.584 0.087 0.000 1.074 704 A CA 1.076 53.174 52.037 0.102 0.000 0.760 704 A CB -0.791 18.249 19.000 0.066 0.000 1.005 704 A HN 0.841 nan 8.150 nan 0.000 0.506 705 G N 1.371 110.223 108.800 0.087 0.000 2.352 705 G HA2 -0.111 3.849 3.960 0.000 0.000 0.204 705 G HA3 -0.111 3.849 3.960 0.000 0.000 0.204 705 G C 0.721 175.670 174.900 0.083 0.000 1.004 705 G CA 0.659 45.803 45.100 0.074 0.000 0.648 705 G HN 2.049 nan 8.290 nan 0.000 0.491 706 S N 0.041 115.806 115.700 0.107 0.000 2.690 706 S HA 0.791 5.261 4.470 0.000 0.000 0.285 706 S C 1.481 176.140 174.600 0.098 0.000 1.135 706 S CA 0.578 58.843 58.200 0.108 0.000 1.020 706 S CB 1.692 64.973 63.200 0.135 0.000 1.159 706 S HN 1.631 nan 8.310 nan 0.000 0.534 707 A N -0.371 122.503 122.820 0.091 0.000 2.251 707 A HA 0.420 4.740 4.320 0.000 0.000 0.209 707 A C 0.563 178.189 177.584 0.070 0.000 1.187 707 A CA -0.163 51.922 52.037 0.080 0.000 0.823 707 A CB -0.784 18.270 19.000 0.089 0.000 0.846 707 A HN 0.661 nan 8.150 nan 0.000 0.486 708 L N 0.658 121.909 121.223 0.047 0.000 2.360 708 L HA 0.559 4.899 4.340 0.000 0.000 0.271 708 L C 0.370 177.259 176.870 0.032 0.000 1.057 708 L CA -0.325 54.484 54.840 -0.052 0.000 0.803 708 L CB 1.819 43.633 42.059 -0.408 0.000 1.207 708 L HN 0.343 nan 8.230 nan 0.000 0.445 709 S N -0.283 115.452 115.700 0.059 0.000 2.643 709 S HA 0.745 5.215 4.470 0.000 0.000 0.270 709 S C -1.304 173.485 174.600 0.314 0.000 1.166 709 S CA -0.970 57.359 58.200 0.215 0.000 0.815 709 S CB 2.073 65.348 63.200 0.126 0.000 1.139 709 S HN 0.838 nan 8.310 nan 0.000 0.472 710 H N -1.292 117.943 119.070 0.275 0.000 3.046 710 H HA 0.884 5.440 4.556 0.000 0.000 0.363 710 H C -0.998 174.451 175.328 0.200 0.000 1.203 710 H CA -0.644 55.573 56.048 0.281 0.000 1.169 710 H CB 1.107 31.142 29.762 0.454 0.000 1.851 710 H HN 1.123 nan 8.280 nan 0.000 0.546 711 A N 1.470 124.399 122.820 0.181 0.000 2.556 711 A HA 0.752 5.072 4.320 0.000 0.000 0.294 711 A C 0.041 177.708 177.584 0.137 0.000 1.091 711 A CA -0.635 51.448 52.037 0.077 0.000 0.704 711 A CB 1.250 20.268 19.000 0.031 0.000 1.300 711 A HN 1.316 nan 8.150 nan 0.000 0.406 712 A N 0.957 123.832 122.820 0.091 0.000 2.359 712 A HA 0.488 4.808 4.320 0.000 0.000 0.240 712 A C 0.681 178.297 177.584 0.054 0.000 1.306 712 A CA -0.028 52.059 52.037 0.083 0.000 0.898 712 A CB -1.095 17.940 19.000 0.058 0.000 0.956 712 A HN 0.692 nan 8.150 nan 0.000 0.497 713 L N 0.000 121.252 121.223 0.048 0.000 2.949 713 L HA 0.000 4.340 4.340 0.000 0.000 0.249 713 L CA 0.000 54.858 54.840 0.029 0.000 0.813 713 L CB 0.000 42.072 42.059 0.022 0.000 0.961 713 L HN 0.000 nan 8.230 nan 0.000 0.502