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 2j1a_1_A DATA FIRST_RESID 625 DATA SEQUENCE NPRTVKITAS SEETSGENAP ASFASDGDMN TFWHSKWSSP AHEGPHHLTL DATA SEQUENCE ELDNVYEINK VKYAPRQDSK NGRITGYKVS VSLDGENFTE VKTGTLEDNA DATA SEQUENCE AIKFIEFDSV DAKYVRLDVT DSVSDQXXGR GKFATAAEVN VHG 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 625 N HA 0.000 nan 4.740 nan 0.000 0.220 625 N C 0.000 175.254 175.510 -0.426 0.000 1.280 625 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 625 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 626 P HA 0.116 nan 4.420 nan 0.000 0.262 626 P C -0.956 175.981 177.300 -0.605 0.000 1.199 626 P CA 0.518 62.838 63.100 -1.300 0.000 0.763 626 P CB 0.429 31.651 31.700 -0.797 0.000 0.790 627 R N 2.562 122.803 120.500 -0.433 0.000 2.387 627 R HA 0.374 4.727 4.340 0.021 0.000 0.314 627 R C -0.759 175.482 176.300 -0.098 0.000 0.958 627 R CA -0.414 55.586 56.100 -0.167 0.000 0.846 627 R CB 0.757 31.023 30.300 -0.058 0.000 1.147 627 R HN 0.283 nan 8.270 nan 0.000 0.447 628 T N 4.514 119.017 114.554 -0.085 0.000 2.779 628 T HA 0.082 4.445 4.350 0.021 0.000 0.296 628 T C 1.337 176.023 174.700 -0.024 0.000 0.938 628 T CA -0.428 61.642 62.100 -0.050 0.000 1.119 628 T CB 1.187 70.030 68.868 -0.041 0.000 0.891 628 T HN 0.586 nan 8.240 nan 0.000 0.526 629 V N 0.791 120.694 119.914 -0.017 0.000 3.431 629 V HA 0.456 4.589 4.120 0.021 0.000 0.253 629 V C 0.548 176.645 176.094 0.006 0.000 1.184 629 V CA 0.443 62.742 62.300 -0.003 0.000 1.104 629 V CB -0.355 31.468 31.823 -0.001 0.000 0.799 629 V HN 0.692 nan 8.190 nan 0.000 0.462 630 K N -0.143 120.260 120.400 0.006 0.000 2.542 630 K HA 0.653 4.986 4.320 0.021 0.000 0.259 630 K C -1.974 174.640 176.600 0.023 0.000 0.932 630 K CA -0.734 55.566 56.287 0.022 0.000 0.820 630 K CB 3.002 35.527 32.500 0.042 0.000 1.345 630 K HN 0.260 nan 8.250 nan 0.000 0.432 631 I N 2.955 123.529 120.570 0.007 0.000 2.545 631 I HA 0.502 4.685 4.170 0.021 0.000 0.292 631 I C -1.105 174.981 176.117 -0.051 0.000 1.040 631 I CA -0.254 61.032 61.300 -0.023 0.000 1.068 631 I CB 2.085 40.052 38.000 -0.055 0.000 1.251 631 I HN 0.863 nan 8.210 nan 0.000 0.424 632 T N 3.583 118.102 114.554 -0.059 0.000 2.916 632 T HA 0.939 5.302 4.350 0.021 0.000 0.292 632 T C -0.688 173.880 174.700 -0.220 0.000 1.055 632 T CA -0.689 61.362 62.100 -0.082 0.000 1.009 632 T CB 1.978 70.855 68.868 0.016 0.000 1.118 632 T HN 0.806 nan 8.240 nan 0.000 0.497 633 A N 0.760 123.411 122.820 -0.283 0.000 2.566 633 A HA 0.733 5.066 4.320 0.021 0.000 0.292 633 A C 1.176 178.477 177.584 -0.471 0.000 1.112 633 A CA -0.227 51.499 52.037 -0.519 0.000 0.707 633 A CB 1.079 19.755 19.000 -0.541 0.000 1.302 633 A HN 1.372 nan 8.150 nan 0.000 0.409 634 S N 0.243 115.517 115.700 -0.709 0.000 2.387 634 S HA 0.031 4.514 4.470 0.021 0.000 0.230 634 S C 0.924 175.337 174.600 -0.310 0.000 1.035 634 S CA 1.560 59.528 58.200 -0.388 0.000 1.014 634 S CB -0.692 62.413 63.200 -0.157 0.000 0.836 634 S HN 2.350 nan 8.310 nan 0.000 0.466 635 S N 0.008 115.658 115.700 -0.083 0.000 2.611 635 S HA 0.605 5.087 4.470 0.021 0.000 0.268 635 S C -1.655 173.120 174.600 0.293 0.000 1.156 635 S CA -0.759 57.436 58.200 -0.008 0.000 0.817 635 S CB 1.668 64.804 63.200 -0.108 0.000 1.122 635 S HN 0.746 nan 8.310 nan 0.000 0.466 636 E N -0.051 120.268 120.200 0.198 0.000 2.407 636 E HA 0.620 4.983 4.350 0.021 0.000 0.279 636 E C -1.617 175.008 176.600 0.041 0.000 1.012 636 E CA -0.831 55.721 56.400 0.254 0.000 0.800 636 E CB 1.517 31.379 29.700 0.270 0.000 1.276 636 E HN 0.518 nan 8.360 nan 0.000 0.452 637 E N 0.726 120.911 120.200 -0.024 0.000 2.156 637 E HA 0.326 4.689 4.350 0.021 0.000 0.279 637 E C -0.404 176.083 176.600 -0.187 0.000 0.965 637 E CA -0.276 56.004 56.400 -0.199 0.000 0.789 637 E CB 1.453 30.963 29.700 -0.317 0.000 1.098 637 E HN 0.657 nan 8.360 nan 0.000 0.397 638 T N -0.257 114.169 114.554 -0.213 0.000 3.192 638 T HA 0.251 4.613 4.350 0.021 0.000 0.295 638 T C 0.789 175.381 174.700 -0.181 0.000 0.947 638 T CA 0.017 62.007 62.100 -0.183 0.000 0.916 638 T CB 0.186 68.965 68.868 -0.149 0.000 1.169 638 T HN 0.162 nan 8.240 nan 0.000 0.540 639 S N 1.144 116.697 115.700 -0.245 0.000 2.655 639 S HA 0.337 4.819 4.470 0.021 0.000 0.231 639 S C 2.230 176.684 174.600 -0.244 0.000 1.044 639 S CA 0.533 58.599 58.200 -0.224 0.000 0.910 639 S CB -0.656 62.404 63.200 -0.234 0.000 0.833 639 S HN 0.585 nan 8.310 nan 0.000 0.581 640 G N 1.811 110.341 108.800 -0.449 0.000 2.471 640 G HA2 0.041 4.014 3.960 0.021 0.000 0.219 640 G HA3 0.041 4.014 3.960 0.021 0.000 0.219 640 G C 0.262 175.162 174.900 -0.000 0.000 1.125 640 G CA 0.735 45.618 45.100 -0.363 0.000 0.775 640 G HN 0.655 nan 8.290 nan 0.000 0.548 641 E N -1.612 118.556 120.200 -0.053 0.000 2.439 641 E HA 0.201 4.564 4.350 0.021 0.000 0.279 641 E C -1.794 174.770 176.600 -0.060 0.000 1.077 641 E CA -1.032 55.393 56.400 0.042 0.000 0.849 641 E CB 0.289 30.106 29.700 0.195 0.000 1.408 641 E HN -0.099 nan 8.360 nan 0.000 0.457 642 N N -0.026 118.640 118.700 -0.057 0.000 2.645 642 N HA 0.447 5.199 4.740 0.021 0.000 0.233 642 N C -1.303 174.059 175.510 -0.247 0.000 1.058 642 N CA -0.021 52.940 53.050 -0.148 0.000 0.942 642 N CB 1.058 39.497 38.487 -0.080 0.000 1.210 642 N HN 0.599 nan 8.380 nan 0.000 0.512 643 A N 4.460 127.120 122.820 -0.265 0.000 3.129 643 A HA 0.359 4.691 4.320 0.021 0.000 0.282 643 A C -2.507 175.006 177.584 -0.117 0.000 0.948 643 A CA -1.009 50.902 52.037 -0.209 0.000 1.027 643 A CB 0.205 19.197 19.000 -0.014 0.000 1.123 643 A HN 0.463 nan 8.150 nan 0.000 0.485 644 P HA 0.181 nan 4.420 nan 0.000 0.272 644 P C 1.114 178.489 177.300 0.125 0.000 1.240 644 P CA 0.489 63.506 63.100 -0.139 0.000 0.791 644 P CB 1.111 32.604 31.700 -0.345 0.000 0.978 645 A N 2.041 124.947 122.820 0.142 0.000 1.948 645 A HA -0.208 4.125 4.320 0.021 0.000 0.220 645 A C 2.272 179.867 177.584 0.018 0.000 1.177 645 A CA 2.509 54.500 52.037 -0.077 0.000 0.636 645 A CB -1.892 16.927 19.000 -0.301 0.000 0.815 645 A HN 0.688 nan 8.150 nan 0.000 0.449 646 S N -1.173 114.553 115.700 0.044 0.000 2.442 646 S HA -0.123 4.360 4.470 0.021 0.000 0.236 646 S C 1.515 176.295 174.600 0.299 0.000 1.007 646 S CA 1.205 59.477 58.200 0.119 0.000 0.965 646 S CB -0.674 62.588 63.200 0.103 0.000 0.773 646 S HN 0.338 nan 8.310 nan 0.000 0.504 647 F N 2.289 122.282 119.950 0.072 0.000 2.451 647 F HA 0.321 4.860 4.527 0.020 0.000 0.299 647 F C 2.493 178.365 175.800 0.119 0.000 1.101 647 F CA -0.519 57.527 58.000 0.076 0.000 1.436 647 F CB -1.112 37.916 39.000 0.048 0.000 1.074 647 F HN 0.363 nan 8.300 nan 0.000 0.553 648 A N -1.903 121.109 122.820 0.319 0.000 2.238 648 A HA 0.069 4.402 4.320 0.021 0.000 0.208 648 A C 1.879 179.539 177.584 0.127 0.000 1.177 648 A CA 1.197 53.373 52.037 0.231 0.000 0.804 648 A CB -0.350 18.779 19.000 0.215 0.000 0.823 648 A HN 0.164 nan 8.150 nan 0.000 0.482 649 S N 0.049 115.814 115.700 0.108 0.000 3.021 649 S HA 0.113 4.595 4.470 0.021 0.000 0.252 649 S C 0.224 174.853 174.600 0.049 0.000 0.996 649 S CA 0.253 58.488 58.200 0.059 0.000 1.084 649 S CB -0.120 63.101 63.200 0.034 0.000 1.021 649 S HN 0.624 nan 8.310 nan 0.000 0.566 650 D N 0.180 120.609 120.400 0.049 0.000 2.368 650 D HA 0.260 4.912 4.640 0.021 0.000 0.218 650 D C 1.348 177.637 176.300 -0.017 0.000 1.112 650 D CA 0.523 54.529 54.000 0.011 0.000 0.834 650 D CB -0.383 40.408 40.800 -0.016 0.000 0.953 650 D HN 0.392 nan 8.370 nan 0.000 0.505 651 G N 0.613 109.412 108.800 -0.003 0.000 2.186 651 G HA2 -0.299 3.674 3.960 0.021 0.000 0.266 651 G HA3 -0.299 3.674 3.960 0.021 0.000 0.266 651 G C -0.229 174.659 174.900 -0.021 0.000 0.982 651 G CA 0.485 45.583 45.100 -0.005 0.000 0.670 651 G HN 0.592 nan 8.290 nan 0.000 0.533 652 D N -0.140 120.233 120.400 -0.044 0.000 2.414 652 D HA 0.504 5.156 4.640 0.021 0.000 0.232 652 D C 1.646 177.919 176.300 -0.045 0.000 1.070 652 D CA -0.860 53.100 54.000 -0.066 0.000 0.839 652 D CB 0.447 41.168 40.800 -0.132 0.000 1.079 652 D HN -0.085 nan 8.370 nan 0.000 0.521 653 M N 2.494 122.080 119.600 -0.024 0.000 2.549 653 M HA -0.061 4.432 4.480 0.021 0.000 0.260 653 M C 0.736 177.048 176.300 0.021 0.000 1.076 653 M CA 0.593 55.891 55.300 -0.004 0.000 1.090 653 M CB -0.401 32.191 32.600 -0.012 0.000 1.418 653 M HN 0.332 nan 8.290 nan 0.000 0.486 654 N N 0.717 119.414 118.700 -0.006 0.000 2.398 654 N HA 0.008 4.760 4.740 0.021 0.000 0.188 654 N C 0.370 175.885 175.510 0.008 0.000 1.122 654 N CA 0.317 53.377 53.050 0.017 0.000 0.866 654 N CB 0.268 38.744 38.487 -0.019 0.000 0.970 654 N HN 0.392 nan 8.380 nan 0.000 0.462 655 T N -1.046 113.469 114.554 -0.064 0.000 2.829 655 T HA 0.659 5.021 4.350 0.021 0.000 0.280 655 T C -0.422 174.334 174.700 0.094 0.000 0.999 655 T CA -0.902 61.076 62.100 -0.203 0.000 0.983 655 T CB 1.071 69.477 68.868 -0.770 0.000 0.968 655 T HN 0.064 nan 8.240 nan 0.000 0.446 656 F N -0.073 120.014 119.950 0.229 0.000 2.576 656 F HA 0.794 5.333 4.527 0.021 0.000 0.313 656 F C -0.837 175.207 175.800 0.408 0.000 1.078 656 F CA -2.226 55.930 58.000 0.259 0.000 0.921 656 F CB 0.895 39.974 39.000 0.132 0.000 1.232 656 F HN 0.824 nan 8.300 nan 0.000 0.459 657 W N 4.281 125.817 121.300 0.393 0.000 2.218 657 W HA 0.466 5.138 4.660 0.019 0.000 0.326 657 W C -1.304 175.469 176.519 0.423 0.000 1.276 657 W CA -0.124 57.392 57.345 0.285 0.000 1.210 657 W CB 0.393 29.967 29.460 0.190 0.000 1.143 657 W HN 0.738 nan 8.180 nan 0.000 0.563 658 H N 4.190 123.018 119.070 -0.404 0.000 2.667 658 H HA 0.275 4.845 4.556 0.022 0.000 0.353 658 H C -0.181 174.655 175.328 -0.821 0.000 1.072 658 H CA -0.330 55.380 56.048 -0.563 0.000 1.214 658 H CB 1.866 31.691 29.762 0.106 0.000 1.600 658 H HN 0.548 nan 8.280 nan 0.000 0.527 659 S N 3.366 118.650 115.700 -0.692 0.000 2.550 659 S HA -0.069 4.414 4.470 0.021 0.000 0.285 659 S C 0.459 175.195 174.600 0.226 0.000 1.326 659 S CA -0.361 57.808 58.200 -0.053 0.000 1.037 659 S CB 0.693 63.873 63.200 -0.034 0.000 0.838 659 S HN 0.642 nan 8.310 nan 0.000 0.519 660 K N 2.433 122.948 120.400 0.191 0.000 2.402 660 K HA 0.045 4.378 4.320 0.021 0.000 0.285 660 K C 0.924 177.622 176.600 0.164 0.000 1.054 660 K CA -0.147 56.172 56.287 0.054 0.000 1.001 660 K CB -0.017 32.516 32.500 0.054 0.000 0.946 660 K HN 0.940 nan 8.250 nan 0.000 0.473 661 W N 3.305 124.597 121.300 -0.014 0.000 2.915 661 W HA 0.072 4.744 4.660 0.020 0.000 0.276 661 W C -0.063 176.467 176.519 0.019 0.000 1.215 661 W CA -0.375 56.991 57.345 0.035 0.000 1.514 661 W CB -0.593 28.742 29.460 -0.208 0.000 1.017 661 W HN 0.444 nan 8.180 nan 0.000 0.598 662 S N 2.008 117.340 115.700 -0.612 0.000 2.562 662 S HA 0.164 4.647 4.470 0.021 0.000 0.281 662 S C 0.221 174.747 174.600 -0.124 0.000 1.333 662 S CA -0.278 57.643 58.200 -0.464 0.000 1.052 662 S CB 1.659 64.436 63.200 -0.705 0.000 0.884 662 S HN 0.158 nan 8.310 nan 0.000 0.506 663 S N 3.297 118.981 115.700 -0.027 0.000 2.537 663 S HA 0.267 4.749 4.470 0.021 0.000 0.286 663 S C -2.055 172.534 174.600 -0.019 0.000 1.299 663 S CA -1.136 57.072 58.200 0.014 0.000 1.067 663 S CB -0.440 62.781 63.200 0.036 0.000 0.864 663 S HN 0.727 nan 8.310 nan 0.000 0.494 664 P HA 0.318 nan 4.420 nan 0.000 0.287 664 P C -0.802 176.532 177.300 0.057 0.000 1.307 664 P CA -0.461 62.657 63.100 0.031 0.000 0.777 664 P CB 0.716 32.432 31.700 0.027 0.000 0.883 665 A N 3.885 126.761 122.820 0.093 0.000 2.462 665 A HA 0.088 4.421 4.320 0.021 0.000 0.243 665 A C 0.227 177.912 177.584 0.168 0.000 1.076 665 A CA -0.112 52.022 52.037 0.162 0.000 0.773 665 A CB -0.251 18.888 19.000 0.232 0.000 1.010 665 A HN 0.718 nan 8.150 nan 0.000 0.493 666 H N 1.762 120.925 119.070 0.155 0.000 2.640 666 H HA 0.244 4.812 4.556 0.020 0.000 0.297 666 H C 0.041 175.506 175.328 0.228 0.000 1.073 666 H CA 0.056 56.196 56.048 0.154 0.000 1.305 666 H CB 0.714 30.571 29.762 0.159 0.000 1.404 666 H HN 0.831 nan 8.280 nan 0.000 0.459 667 E N 3.161 123.307 120.200 -0.091 0.000 2.444 667 E HA 0.242 4.605 4.350 0.021 0.000 0.191 667 E C 0.522 176.981 176.600 -0.235 0.000 1.041 667 E CA 0.042 56.446 56.400 0.006 0.000 0.883 667 E CB 0.694 30.362 29.700 -0.053 0.000 1.024 667 E HN 0.973 nan 8.360 nan 0.000 0.470 668 G N 2.502 111.030 108.800 -0.454 0.000 2.408 668 G HA2 -0.118 3.855 3.960 0.021 0.000 0.682 668 G HA3 -0.118 3.855 3.960 0.021 0.000 0.682 668 G C -2.828 171.934 174.900 -0.230 0.000 1.303 668 G CA -1.216 43.518 45.100 -0.611 0.000 0.966 668 G HN -0.036 nan 8.290 nan 0.000 0.560 669 P HA 0.362 nan 4.420 nan 0.000 0.271 669 P C -0.477 176.829 177.300 0.009 0.000 1.216 669 P CA 0.169 63.221 63.100 -0.081 0.000 0.776 669 P CB 0.348 32.061 31.700 0.022 0.000 0.881 670 H N 1.587 120.805 119.070 0.247 0.000 2.487 670 H HA 0.429 4.997 4.556 0.020 0.000 0.333 670 H C 0.686 176.187 175.328 0.287 0.000 1.114 670 H CA -0.027 56.196 56.048 0.291 0.000 1.310 670 H CB 0.738 30.681 29.762 0.301 0.000 1.462 670 H HN 0.591 nan 8.280 nan 0.000 0.516 671 H N 1.319 120.564 119.070 0.291 0.000 3.014 671 H HA 0.448 5.017 4.556 0.021 0.000 0.337 671 H C -2.060 173.203 175.328 -0.109 0.000 1.320 671 H CA -1.062 55.036 56.048 0.084 0.000 1.128 671 H CB 1.244 30.995 29.762 -0.019 0.000 1.862 671 H HN 0.408 nan 8.280 nan 0.000 0.536 672 L N 1.491 122.646 121.223 -0.114 0.000 2.410 672 L HA 0.469 4.822 4.340 0.021 0.000 0.270 672 L C -0.797 176.064 176.870 -0.015 0.000 0.983 672 L CA -0.034 54.612 54.840 -0.322 0.000 0.822 672 L CB 2.246 44.026 42.059 -0.464 0.000 1.285 672 L HN 0.876 nan 8.230 nan 0.000 0.409 673 T N 5.337 119.903 114.554 0.019 0.000 2.809 673 T HA 0.596 4.958 4.350 0.021 0.000 0.284 673 T C -0.783 173.981 174.700 0.106 0.000 0.992 673 T CA -0.345 61.825 62.100 0.117 0.000 0.957 673 T CB 1.003 69.981 68.868 0.184 0.000 0.942 673 T HN 0.193 nan 8.240 nan 0.000 0.439 674 L N 3.243 124.540 121.223 0.123 0.000 2.264 674 L HA 0.423 4.776 4.340 0.021 0.000 0.289 674 L C 0.574 177.507 176.870 0.105 0.000 1.044 674 L CA -0.249 54.640 54.840 0.082 0.000 0.807 674 L CB 0.975 43.058 42.059 0.039 0.000 1.192 674 L HN 0.629 nan 8.230 nan 0.000 0.425 675 E N 4.157 124.385 120.200 0.047 0.000 2.115 675 E HA 0.403 4.766 4.350 0.021 0.000 0.282 675 E C -0.969 175.538 176.600 -0.154 0.000 0.987 675 E CA -0.510 55.791 56.400 -0.165 0.000 0.797 675 E CB 0.705 30.363 29.700 -0.071 0.000 1.086 675 E HN 0.495 nan 8.360 nan 0.000 0.397 676 L N 3.247 124.352 121.223 -0.197 0.000 2.439 676 L HA 0.186 4.539 4.340 0.021 0.000 0.259 676 L C 1.229 178.088 176.870 -0.020 0.000 1.129 676 L CA -0.692 54.118 54.840 -0.049 0.000 0.803 676 L CB 0.670 42.769 42.059 0.068 0.000 1.161 676 L HN 0.666 nan 8.230 nan 0.000 0.462 677 D N -1.141 119.319 120.400 0.100 0.000 2.363 677 D HA -0.005 4.648 4.640 0.021 0.000 0.226 677 D C 0.209 176.526 176.300 0.028 0.000 1.020 677 D CA 0.459 54.496 54.000 0.062 0.000 0.892 677 D CB 0.041 40.887 40.800 0.077 0.000 0.900 677 D HN 0.404 nan 8.370 nan 0.000 0.531 678 N N -1.174 117.546 118.700 0.033 0.000 3.179 678 N HA 0.158 4.911 4.740 0.021 0.000 0.250 678 N C -1.739 173.639 175.510 -0.221 0.000 1.507 678 N CA -0.626 52.310 53.050 -0.191 0.000 0.883 678 N CB 1.787 40.010 38.487 -0.440 0.000 1.435 678 N HN -0.233 nan 8.380 nan 0.000 0.532 679 V N 2.275 122.028 119.914 -0.269 0.000 2.508 679 V HA 0.305 4.437 4.120 0.021 0.000 0.281 679 V C -0.761 175.124 176.094 -0.349 0.000 1.041 679 V CA 0.296 62.489 62.300 -0.178 0.000 1.016 679 V CB -0.419 31.338 31.823 -0.110 0.000 0.984 679 V HN 0.448 nan 8.190 nan 0.000 0.478 680 Y N 1.853 122.146 120.300 -0.011 0.000 2.499 680 Y HA 0.405 4.967 4.550 0.020 0.000 0.347 680 Y C 0.325 176.241 175.900 0.027 0.000 0.987 680 Y CA -0.915 57.188 58.100 0.004 0.000 1.044 680 Y CB 1.609 40.069 38.460 -0.001 0.000 1.245 680 Y HN 0.611 nan 8.280 nan 0.000 0.461 681 E N 4.438 124.755 120.200 0.196 0.000 2.223 681 E HA 0.404 4.767 4.350 0.021 0.000 0.282 681 E C -1.131 175.563 176.600 0.158 0.000 1.046 681 E CA -0.285 56.204 56.400 0.148 0.000 0.857 681 E CB 0.388 30.148 29.700 0.100 0.000 1.055 681 E HN 0.602 nan 8.360 nan 0.000 0.409 682 I N 2.226 122.897 120.570 0.168 0.000 2.689 682 I HA 0.501 4.684 4.170 0.021 0.000 0.299 682 I C -0.282 175.891 176.117 0.093 0.000 1.059 682 I CA -0.946 60.439 61.300 0.142 0.000 1.055 682 I CB 2.006 40.121 38.000 0.192 0.000 1.243 682 I HN 0.399 nan 8.210 nan 0.000 0.425 683 N N 2.724 121.343 118.700 -0.135 0.000 2.116 683 N HA 0.253 5.006 4.740 0.021 0.000 0.230 683 N C -0.586 174.376 175.510 -0.914 0.000 1.326 683 N CA -0.503 52.250 53.050 -0.495 0.000 0.867 683 N CB 0.609 38.964 38.487 -0.220 0.000 1.174 683 N HN 0.780 nan 8.380 nan 0.000 0.506 684 K N 0.268 120.320 120.400 -0.580 0.000 2.557 684 K HA 0.498 4.831 4.320 0.021 0.000 0.261 684 K C -1.965 174.668 176.600 0.055 0.000 0.932 684 K CA -0.605 55.502 56.287 -0.300 0.000 0.829 684 K CB 2.385 34.849 32.500 -0.060 0.000 1.358 684 K HN -0.133 nan 8.250 nan 0.000 0.430 685 V N 3.580 123.599 119.914 0.175 0.000 2.495 685 V HA 0.403 4.536 4.120 0.021 0.000 0.298 685 V C -0.545 175.681 176.094 0.220 0.000 1.031 685 V CA -0.805 61.633 62.300 0.230 0.000 0.871 685 V CB 1.646 33.600 31.823 0.219 0.000 0.988 685 V HN 0.695 nan 8.190 nan 0.000 0.432 686 K N 4.127 124.672 120.400 0.242 0.000 2.211 686 K HA 0.417 4.750 4.320 0.021 0.000 0.275 686 K C -1.589 175.039 176.600 0.046 0.000 1.024 686 K CA -0.518 55.820 56.287 0.085 0.000 0.887 686 K CB 0.978 33.623 32.500 0.241 0.000 1.084 686 K HN 0.756 nan 8.250 nan 0.000 0.463 687 Y N 3.199 123.375 120.300 -0.206 0.000 2.376 687 Y HA 0.488 5.051 4.550 0.022 0.000 0.326 687 Y C -1.273 174.526 175.900 -0.168 0.000 0.970 687 Y CA -0.746 57.275 58.100 -0.133 0.000 1.248 687 Y CB 1.247 39.639 38.460 -0.114 0.000 1.117 687 Y HN 0.659 nan 8.280 nan 0.000 0.476 688 A N 8.765 131.228 122.820 -0.596 0.000 2.260 688 A HA 0.608 4.940 4.320 0.021 0.000 0.312 688 A C -2.811 174.328 177.584 -0.742 0.000 1.321 688 A CA -1.921 49.773 52.037 -0.572 0.000 0.928 688 A CB 0.049 18.888 19.000 -0.268 0.000 1.158 688 A HN 0.594 nan 8.150 nan 0.000 0.542 689 P HA 0.157 nan 4.420 nan 0.000 0.272 689 P C -0.098 177.051 177.300 -0.253 0.000 1.230 689 P CA -0.393 62.398 63.100 -0.515 0.000 0.788 689 P CB 0.458 31.975 31.700 -0.306 0.000 0.949 690 R N 2.016 122.397 120.500 -0.197 0.000 2.698 690 R HA 0.035 4.387 4.340 0.021 0.000 0.266 690 R C 0.394 176.580 176.300 -0.190 0.000 1.026 690 R CA 0.137 56.104 56.100 -0.222 0.000 1.102 690 R CB -0.023 29.939 30.300 -0.562 0.000 0.978 690 R HN 0.371 nan 8.270 nan 0.000 0.436 691 Q N 1.049 120.774 119.800 -0.126 0.000 2.384 691 Q HA -0.052 4.301 4.340 0.021 0.000 0.207 691 Q C 0.546 176.493 176.000 -0.089 0.000 0.904 691 Q CA 1.000 56.748 55.803 -0.092 0.000 0.933 691 Q CB 0.418 29.127 28.738 -0.048 0.000 1.077 691 Q HN 0.864 nan 8.270 nan 0.000 0.522 692 D N -1.280 119.051 120.400 -0.115 0.000 2.367 692 D HA 0.039 4.692 4.640 0.021 0.000 0.207 692 D C 0.346 176.570 176.300 -0.127 0.000 1.034 692 D CA 0.099 54.044 54.000 -0.091 0.000 0.861 692 D CB 0.595 41.369 40.800 -0.043 0.000 0.943 692 D HN -0.063 nan 8.370 nan 0.000 0.515 693 S N -0.292 115.297 115.700 -0.184 0.000 2.552 693 S HA 0.252 4.735 4.470 0.021 0.000 0.272 693 S C -0.103 174.388 174.600 -0.181 0.000 1.150 693 S CA -0.741 57.349 58.200 -0.182 0.000 0.849 693 S CB 1.778 64.837 63.200 -0.236 0.000 1.113 693 S HN 0.110 nan 8.310 nan 0.000 0.458 694 K N 1.840 122.164 120.400 -0.128 0.000 2.444 694 K HA 0.176 4.509 4.320 0.021 0.000 0.193 694 K C -0.074 176.470 176.600 -0.093 0.000 1.024 694 K CA -0.086 56.145 56.287 -0.095 0.000 1.077 694 K CB -0.524 31.948 32.500 -0.047 0.000 0.833 694 K HN 0.563 nan 8.250 nan 0.000 0.517 695 N N 1.482 120.094 118.700 -0.146 0.000 2.414 695 N HA -0.007 4.746 4.740 0.021 0.000 0.268 695 N C 0.343 175.733 175.510 -0.199 0.000 1.286 695 N CA 0.592 53.568 53.050 -0.122 0.000 0.896 695 N CB 0.459 38.754 38.487 -0.320 0.000 1.093 695 N HN 0.509 nan 8.380 nan 0.000 0.480 696 G N 2.043 110.830 108.800 -0.022 0.000 2.179 696 G HA2 -0.348 3.625 3.960 0.021 0.000 0.260 696 G HA3 -0.348 3.625 3.960 0.021 0.000 0.260 696 G C 0.289 175.149 174.900 -0.068 0.000 0.977 696 G CA -0.174 44.856 45.100 -0.118 0.000 0.641 696 G HN 0.682 nan 8.290 nan 0.000 0.533 697 R N 0.656 121.147 120.500 -0.015 0.000 2.480 697 R HA 0.349 4.702 4.340 0.021 0.000 0.303 697 R C 0.534 176.899 176.300 0.109 0.000 0.985 697 R CA -0.253 55.901 56.100 0.091 0.000 1.051 697 R CB -0.061 30.271 30.300 0.054 0.000 0.935 697 R HN 0.330 nan 8.270 nan 0.000 0.410 698 I N 4.891 125.543 120.570 0.135 0.000 2.471 698 I HA -0.000 4.182 4.170 0.021 0.000 0.286 698 I C 1.352 177.511 176.117 0.070 0.000 1.079 698 I CA 0.197 61.488 61.300 -0.015 0.000 1.398 698 I CB 1.536 39.318 38.000 -0.363 0.000 1.403 698 I HN 0.804 nan 8.210 nan 0.000 0.530 699 T N 0.680 115.280 114.554 0.077 0.000 3.040 699 T HA 0.329 4.692 4.350 0.021 0.000 0.266 699 T C 0.446 175.205 174.700 0.099 0.000 1.005 699 T CA -0.237 61.922 62.100 0.098 0.000 0.906 699 T CB 0.497 69.407 68.868 0.069 0.000 1.082 699 T HN 0.695 nan 8.240 nan 0.000 0.531 700 G N 1.004 109.858 108.800 0.091 0.000 2.739 700 G HA2 0.594 4.567 3.960 0.021 0.000 0.292 700 G HA3 0.594 4.567 3.960 0.021 0.000 0.292 700 G C -1.510 173.423 174.900 0.055 0.000 1.444 700 G CA -1.047 44.062 45.100 0.016 0.000 1.144 700 G HN 0.466 nan 8.290 nan 0.000 0.550 701 Y N -0.524 119.769 120.300 -0.011 0.000 2.625 701 Y HA 0.856 5.420 4.550 0.023 0.000 0.338 701 Y C -0.875 175.019 175.900 -0.010 0.000 1.123 701 Y CA -1.602 56.486 58.100 -0.020 0.000 1.046 701 Y CB 2.075 40.508 38.460 -0.045 0.000 1.299 701 Y HN 0.562 nan 8.280 nan 0.000 0.464 702 K N 1.834 122.321 120.400 0.145 0.000 2.427 702 K HA 0.757 5.090 4.320 0.021 0.000 0.252 702 K C -2.182 174.537 176.600 0.199 0.000 0.931 702 K CA -0.861 55.490 56.287 0.106 0.000 0.793 702 K CB 2.339 34.837 32.500 -0.004 0.000 1.211 702 K HN 0.722 nan 8.250 nan 0.000 0.426 703 V N 2.638 122.655 119.914 0.173 0.000 2.459 703 V HA 0.478 4.610 4.120 0.021 0.000 0.295 703 V C -0.715 175.348 176.094 -0.053 0.000 1.029 703 V CA -0.556 61.769 62.300 0.043 0.000 0.874 703 V CB 1.684 33.498 31.823 -0.015 0.000 0.985 703 V HN 0.837 nan 8.190 nan 0.000 0.438 704 S N 2.618 118.318 115.700 -0.001 0.000 2.549 704 S HA 0.812 5.294 4.470 0.021 0.000 0.280 704 S C -0.564 174.187 174.600 0.252 0.000 1.109 704 S CA -0.689 57.565 58.200 0.090 0.000 0.905 704 S CB 2.198 65.466 63.200 0.113 0.000 1.081 704 S HN 0.844 nan 8.310 nan 0.000 0.477 705 V N -0.540 119.509 119.914 0.226 0.000 2.960 705 V HA 1.019 5.151 4.120 0.021 0.000 0.315 705 V C -0.259 175.815 176.094 -0.034 0.000 1.087 705 V CA -0.587 61.818 62.300 0.175 0.000 0.982 705 V CB 1.717 33.586 31.823 0.077 0.000 1.039 705 V HN 0.793 nan 8.190 nan 0.000 0.437 706 S N 0.986 116.556 115.700 -0.217 0.000 2.556 706 S HA 0.657 5.139 4.470 0.021 0.000 0.271 706 S C 0.077 174.610 174.600 -0.112 0.000 1.135 706 S CA -0.747 57.158 58.200 -0.491 0.000 0.858 706 S CB 1.932 64.225 63.200 -1.511 0.000 1.114 706 S HN 0.811 nan 8.310 nan 0.000 0.468 707 L N 1.777 122.941 121.223 -0.099 0.000 2.354 707 L HA 0.224 4.577 4.340 0.021 0.000 0.212 707 L C 1.188 178.115 176.870 0.095 0.000 1.091 707 L CA 0.642 55.494 54.840 0.020 0.000 0.828 707 L CB -0.212 41.838 42.059 -0.015 0.000 0.973 707 L HN 0.750 nan 8.230 nan 0.000 0.461 708 D N -1.717 118.645 120.400 -0.063 0.000 2.449 708 D HA 0.126 4.779 4.640 0.021 0.000 0.210 708 D C 1.462 177.543 176.300 -0.365 0.000 1.094 708 D CA 0.716 54.670 54.000 -0.077 0.000 0.846 708 D CB 0.513 41.255 40.800 -0.097 0.000 1.003 708 D HN 0.122 nan 8.370 nan 0.000 0.504 709 G N -0.061 108.245 108.800 -0.824 0.000 2.175 709 G HA2 -0.279 3.694 3.960 0.021 0.000 0.244 709 G HA3 -0.279 3.694 3.960 0.021 0.000 0.244 709 G C 0.980 175.648 174.900 -0.387 0.000 0.982 709 G CA 0.436 44.820 45.100 -1.194 0.000 0.641 709 G HN 0.309 nan 8.290 nan 0.000 0.527 710 E N -0.278 119.752 120.200 -0.283 0.000 2.406 710 E HA 0.086 4.449 4.350 0.021 0.000 0.204 710 E C 0.362 176.980 176.600 0.031 0.000 0.820 710 E CA -0.050 56.329 56.400 -0.035 0.000 1.136 710 E CB 0.064 29.728 29.700 -0.059 0.000 1.129 710 E HN 0.431 nan 8.360 nan 0.000 0.530 711 N N 1.212 119.822 118.700 -0.151 0.000 2.462 711 N HA 0.250 5.003 4.740 0.021 0.000 0.242 711 N C -0.870 174.509 175.510 -0.219 0.000 1.010 711 N CA 0.072 53.071 53.050 -0.086 0.000 0.939 711 N CB 0.494 38.928 38.487 -0.089 0.000 1.127 711 N HN -0.099 nan 8.380 nan 0.000 0.509 712 F N 0.199 120.117 119.950 -0.054 0.000 2.470 712 F HA 0.367 4.904 4.527 0.018 0.000 0.329 712 F C 0.977 176.756 175.800 -0.035 0.000 1.072 712 F CA -0.427 57.547 58.000 -0.043 0.000 0.989 712 F CB 1.708 40.674 39.000 -0.057 0.000 1.193 712 F HN 0.044 nan 8.300 nan 0.000 0.481 713 T N 1.390 116.031 114.554 0.146 0.000 2.809 713 T HA 0.153 4.516 4.350 0.021 0.000 0.284 713 T C -0.664 174.072 174.700 0.060 0.000 0.992 713 T CA -0.765 61.378 62.100 0.072 0.000 0.957 713 T CB 1.244 70.126 68.868 0.024 0.000 0.942 713 T HN 0.536 nan 8.240 nan 0.000 0.439 714 E N 2.169 122.387 120.200 0.031 0.000 2.384 714 E HA 0.182 4.544 4.350 0.021 0.000 0.266 714 E C 0.773 177.343 176.600 -0.049 0.000 1.012 714 E CA -0.209 56.186 56.400 -0.008 0.000 0.901 714 E CB 0.619 30.312 29.700 -0.011 0.000 0.967 714 E HN 0.533 nan 8.360 nan 0.000 0.435 715 V N 0.801 120.638 119.914 -0.128 0.000 3.562 715 V HA 0.398 4.531 4.120 0.021 0.000 0.270 715 V C -0.009 175.992 176.094 -0.156 0.000 1.418 715 V CA -0.017 62.161 62.300 -0.203 0.000 1.033 715 V CB 0.385 31.940 31.823 -0.447 0.000 0.820 715 V HN 0.484 nan 8.190 nan 0.000 0.441 716 K N 0.189 120.531 120.400 -0.096 0.000 2.569 716 K HA 0.653 4.985 4.320 0.021 0.000 0.259 716 K C -1.281 175.367 176.600 0.081 0.000 0.932 716 K CA 0.210 56.535 56.287 0.064 0.000 0.833 716 K CB 2.160 34.779 32.500 0.198 0.000 1.340 716 K HN 0.236 nan 8.250 nan 0.000 0.429 717 T N 1.460 116.005 114.554 -0.015 0.000 2.893 717 T HA 0.881 5.244 4.350 0.021 0.000 0.293 717 T C -0.763 173.701 174.700 -0.393 0.000 1.027 717 T CA -0.320 61.630 62.100 -0.250 0.000 0.988 717 T CB 1.728 70.496 68.868 -0.168 0.000 1.043 717 T HN 0.778 nan 8.240 nan 0.000 0.461 718 G N 1.101 109.337 108.800 -0.940 0.000 2.489 718 G HA2 0.665 4.638 3.960 0.021 0.000 0.305 718 G HA3 0.665 4.638 3.960 0.021 0.000 0.305 718 G C -0.936 173.627 174.900 -0.561 0.000 1.311 718 G CA -0.385 44.371 45.100 -0.572 0.000 0.813 718 G HN 0.890 nan 8.290 nan 0.000 0.480 719 T N -1.755 112.740 114.554 -0.099 0.000 2.942 719 T HA 0.817 5.180 4.350 0.021 0.000 0.289 719 T C -0.551 174.284 174.700 0.225 0.000 1.044 719 T CA -0.738 61.388 62.100 0.044 0.000 1.023 719 T CB 1.844 70.726 68.868 0.022 0.000 1.123 719 T HN 0.560 nan 8.240 nan 0.000 0.512 720 L N 0.858 122.206 121.223 0.208 0.000 2.401 720 L HA 0.496 4.848 4.340 0.021 0.000 0.266 720 L C 0.226 177.174 176.870 0.129 0.000 0.991 720 L CA -1.172 53.787 54.840 0.198 0.000 0.818 720 L CB 2.202 44.395 42.059 0.223 0.000 1.321 720 L HN 0.739 nan 8.230 nan 0.000 0.413 721 E N 0.906 121.170 120.200 0.106 0.000 2.413 721 E HA -0.058 4.305 4.350 0.021 0.000 0.263 721 E C -0.758 175.885 176.600 0.071 0.000 1.015 721 E CA -0.059 56.386 56.400 0.075 0.000 0.916 721 E CB 0.846 30.583 29.700 0.061 0.000 0.947 721 E HN 0.373 nan 8.360 nan 0.000 0.440 722 D N 2.992 123.423 120.400 0.052 0.000 2.551 722 D HA 0.031 4.684 4.640 0.021 0.000 0.223 722 D C -0.992 175.324 176.300 0.026 0.000 1.144 722 D CA -0.114 53.911 54.000 0.042 0.000 1.025 722 D CB -0.720 40.099 40.800 0.031 0.000 1.085 722 D HN 0.397 nan 8.370 nan 0.000 0.506 723 N N -0.736 117.979 118.700 0.024 0.000 2.853 723 N HA 0.430 5.183 4.740 0.021 0.000 0.258 723 N C -0.157 175.344 175.510 -0.016 0.000 1.444 723 N CA -0.767 52.285 53.050 0.003 0.000 0.837 723 N CB 0.740 39.230 38.487 0.005 0.000 1.489 723 N HN -0.138 nan 8.380 nan 0.000 0.529 724 A N -0.969 121.828 122.820 -0.037 0.000 2.238 724 A HA 0.570 4.902 4.320 0.021 0.000 0.208 724 A C 0.822 178.353 177.584 -0.089 0.000 1.177 724 A CA 0.330 52.325 52.037 -0.070 0.000 0.804 724 A CB -1.214 17.745 19.000 -0.068 0.000 0.823 724 A HN 0.927 nan 8.150 nan 0.000 0.482 725 A N 0.189 122.971 122.820 -0.064 0.000 2.445 725 A HA 0.486 4.818 4.320 0.021 0.000 0.242 725 A C 0.351 177.849 177.584 -0.144 0.000 1.075 725 A CA -0.377 51.619 52.037 -0.069 0.000 0.777 725 A CB -0.166 18.821 19.000 -0.021 0.000 1.013 725 A HN 0.428 nan 8.150 nan 0.000 0.493 726 I N 2.382 122.843 120.570 -0.181 0.000 2.752 726 I HA 0.000 4.183 4.170 0.021 0.000 0.289 726 I C 0.233 176.083 176.117 -0.446 0.000 1.197 726 I CA 0.434 61.518 61.300 -0.360 0.000 1.432 726 I CB 0.205 37.984 38.000 -0.368 0.000 1.359 726 I HN 0.504 nan 8.210 nan 0.000 0.571 727 K N 6.879 126.991 120.400 -0.480 0.000 2.138 727 K HA 0.535 4.868 4.320 0.021 0.000 0.263 727 K C -0.984 175.276 176.600 -0.567 0.000 0.965 727 K CA -0.553 55.544 56.287 -0.317 0.000 0.868 727 K CB 1.467 33.963 32.500 -0.006 0.000 1.083 727 K HN 0.256 nan 8.250 nan 0.000 0.443 728 F N 2.297 122.264 119.950 0.028 0.000 2.434 728 F HA 0.428 4.966 4.527 0.018 0.000 0.355 728 F C 0.290 176.096 175.800 0.009 0.000 1.115 728 F CA -0.722 57.283 58.000 0.008 0.000 1.010 728 F CB 0.875 39.858 39.000 -0.028 0.000 1.234 728 F HN 0.204 nan 8.300 nan 0.000 0.439 729 I N 3.733 124.380 120.570 0.128 0.000 2.312 729 I HA 0.264 4.446 4.170 0.021 0.000 0.291 729 I C -0.226 175.969 176.117 0.130 0.000 1.031 729 I CA -0.173 61.190 61.300 0.106 0.000 1.293 729 I CB 0.833 38.799 38.000 -0.057 0.000 1.403 729 I HN 0.567 nan 8.210 nan 0.000 0.484 730 E N 6.905 127.179 120.200 0.123 0.000 2.212 730 E HA 0.680 5.042 4.350 0.021 0.000 0.268 730 E C -1.281 175.363 176.600 0.073 0.000 0.902 730 E CA -0.645 55.712 56.400 -0.072 0.000 0.779 730 E CB 2.294 31.977 29.700 -0.029 0.000 1.172 730 E HN 0.425 nan 8.360 nan 0.000 0.409 731 F N -1.646 118.359 119.950 0.092 0.000 2.711 731 F HA 0.400 4.935 4.527 0.013 0.000 0.313 731 F C -0.660 175.182 175.800 0.070 0.000 1.141 731 F CA -1.541 56.511 58.000 0.086 0.000 0.941 731 F CB 0.433 39.492 39.000 0.098 0.000 1.349 731 F HN 0.087 nan 8.300 nan 0.000 0.464 732 D N 1.351 121.922 120.400 0.285 0.000 2.506 732 D HA 0.077 4.730 4.640 0.021 0.000 0.234 732 D C -0.035 176.401 176.300 0.227 0.000 1.143 732 D CA 0.404 54.514 54.000 0.183 0.000 0.871 732 D CB 0.938 41.831 40.800 0.154 0.000 1.190 732 D HN 0.598 nan 8.370 nan 0.000 0.459 733 S N 0.392 116.166 115.700 0.123 0.000 2.573 733 S HA 0.186 4.669 4.470 0.021 0.000 0.297 733 S C 0.094 174.793 174.600 0.166 0.000 1.280 733 S CA -0.269 58.006 58.200 0.125 0.000 1.061 733 S CB 0.579 63.823 63.200 0.074 0.000 0.812 733 S HN 0.349 nan 8.310 nan 0.000 0.500 734 V N 3.631 123.663 119.914 0.196 0.000 3.000 734 V HA 0.283 4.416 4.120 0.021 0.000 0.300 734 V C -1.521 174.664 176.094 0.151 0.000 1.251 734 V CA -1.031 61.370 62.300 0.169 0.000 0.972 734 V CB 2.317 34.255 31.823 0.191 0.000 1.065 734 V HN 0.812 nan 8.190 nan 0.000 0.431 735 D N 4.122 124.583 120.400 0.101 0.000 2.382 735 D HA 0.687 5.340 4.640 0.021 0.000 0.245 735 D C 0.038 176.391 176.300 0.089 0.000 1.120 735 D CA 0.772 54.823 54.000 0.085 0.000 0.890 735 D CB 1.754 42.581 40.800 0.044 0.000 1.201 735 D HN 1.040 nan 8.370 nan 0.000 0.433 736 A N 1.921 124.803 122.820 0.103 0.000 2.547 736 A HA 0.342 4.675 4.320 0.021 0.000 0.297 736 A C 0.497 178.127 177.584 0.076 0.000 1.056 736 A CA -0.708 51.386 52.037 0.094 0.000 0.688 736 A CB 1.693 20.775 19.000 0.136 0.000 1.282 736 A HN 0.468 nan 8.150 nan 0.000 0.400 737 K N 0.206 120.622 120.400 0.026 0.000 2.276 737 K HA 0.243 4.575 4.320 0.021 0.000 0.198 737 K C -0.794 175.626 176.600 -0.301 0.000 1.052 737 K CA 0.815 57.033 56.287 -0.115 0.000 0.984 737 K CB 0.143 32.542 32.500 -0.169 0.000 0.836 737 K HN 0.695 nan 8.250 nan 0.000 0.490 738 Y N 0.055 120.372 120.300 0.027 0.000 2.409 738 Y HA 0.432 4.994 4.550 0.020 0.000 0.343 738 Y C -0.853 175.155 175.900 0.181 0.000 0.973 738 Y CA -1.201 56.959 58.100 0.100 0.000 1.064 738 Y CB 2.236 40.756 38.460 0.101 0.000 1.207 738 Y HN -0.376 nan 8.280 nan 0.000 0.452 739 V N 3.870 123.994 119.914 0.349 0.000 2.443 739 V HA 0.480 4.613 4.120 0.021 0.000 0.293 739 V C -0.613 175.632 176.094 0.252 0.000 1.021 739 V CA -0.980 61.489 62.300 0.281 0.000 0.848 739 V CB 1.608 33.540 31.823 0.182 0.000 0.998 739 V HN 0.728 nan 8.190 nan 0.000 0.424 740 R N 4.158 124.785 120.500 0.211 0.000 2.338 740 R HA 0.673 5.025 4.340 0.021 0.000 0.317 740 R C -1.357 174.944 176.300 0.001 0.000 0.968 740 R CA -0.755 55.350 56.100 0.008 0.000 0.849 740 R CB 1.458 31.522 30.300 -0.395 0.000 1.128 740 R HN 0.592 nan 8.270 nan 0.000 0.448 741 L N 4.913 126.151 121.223 0.025 0.000 2.272 741 L HA 0.369 4.721 4.340 0.021 0.000 0.284 741 L C -1.137 175.776 176.870 0.072 0.000 1.045 741 L CA -0.092 54.774 54.840 0.043 0.000 0.842 741 L CB 1.163 43.234 42.059 0.020 0.000 1.224 741 L HN 0.640 nan 8.230 nan 0.000 0.430 742 D N 3.959 124.400 120.400 0.068 0.000 2.210 742 D HA 0.237 4.890 4.640 0.021 0.000 0.249 742 D C -0.511 175.864 176.300 0.125 0.000 1.078 742 D CA -0.147 53.907 54.000 0.090 0.000 0.875 742 D CB 2.386 43.192 40.800 0.010 0.000 1.175 742 D HN 0.234 nan 8.370 nan 0.000 0.440 743 V N 2.391 122.404 119.914 0.164 0.000 2.432 743 V HA 0.105 4.238 4.120 0.021 0.000 0.271 743 V C 1.566 177.727 176.094 0.112 0.000 1.046 743 V CA -0.124 62.271 62.300 0.158 0.000 0.945 743 V CB 1.171 33.137 31.823 0.239 0.000 0.992 743 V HN 0.720 nan 8.190 nan 0.000 0.471 744 T N -0.697 113.897 114.554 0.066 0.000 3.022 744 T HA 0.207 4.569 4.350 0.021 0.000 0.250 744 T C 0.196 174.914 174.700 0.031 0.000 1.060 744 T CA 0.126 62.241 62.100 0.026 0.000 1.013 744 T CB 0.273 69.126 68.868 -0.024 0.000 0.982 744 T HN 0.570 nan 8.240 nan 0.000 0.508 745 D N 0.334 120.764 120.400 0.051 0.000 2.706 745 D HA 0.530 5.183 4.640 0.021 0.000 0.225 745 D C -1.485 174.850 176.300 0.059 0.000 1.241 745 D CA -0.190 53.837 54.000 0.045 0.000 0.784 745 D CB 2.235 43.048 40.800 0.022 0.000 1.521 745 D HN 0.353 nan 8.370 nan 0.000 0.461 746 S N -0.066 115.664 115.700 0.051 0.000 2.588 746 S HA 0.806 5.288 4.470 0.021 0.000 0.269 746 S C -0.813 173.807 174.600 0.033 0.000 1.157 746 S CA -0.481 57.747 58.200 0.046 0.000 0.824 746 S CB 1.014 64.243 63.200 0.048 0.000 1.126 746 S HN 0.767 nan 8.310 nan 0.000 0.464 747 V N -0.787 119.149 119.914 0.037 0.000 3.204 747 V HA 1.044 5.177 4.120 0.021 0.000 0.316 747 V C -0.190 175.939 176.094 0.057 0.000 1.160 747 V CA -0.225 62.095 62.300 0.033 0.000 1.044 747 V CB 1.072 32.911 31.823 0.027 0.000 1.136 747 V HN 1.765 nan 8.190 nan 0.000 0.455 748 S N -1.295 114.439 115.700 0.057 0.000 2.596 748 S HA 0.462 4.944 4.470 0.021 0.000 0.270 748 S C -0.033 174.593 174.600 0.043 0.000 1.155 748 S CA -0.386 57.874 58.200 0.100 0.000 0.827 748 S CB 1.683 65.009 63.200 0.210 0.000 1.130 748 S HN 0.707 nan 8.310 nan 0.000 0.467 749 D N 1.156 121.570 120.400 0.023 0.000 2.178 749 D HA -0.055 4.597 4.640 0.021 0.000 0.201 749 D C 1.113 177.417 176.300 0.007 0.000 0.980 749 D CA 1.435 55.431 54.000 -0.006 0.000 0.842 749 D CB -0.193 40.584 40.800 -0.038 0.000 0.948 749 D HN 0.778 nan 8.370 nan 0.000 0.472 754 R N 1.155 121.613 120.500 -0.070 0.000 2.523 754 R HA 0.317 4.670 4.340 0.021 0.000 0.281 754 R C 1.576 177.840 176.300 -0.061 0.000 0.969 754 R CA 1.454 57.526 56.100 -0.046 0.000 1.093 754 R CB 0.245 30.530 30.300 -0.026 0.000 0.917 754 R HN 1.091 nan 8.270 nan 0.000 0.408 755 G N 2.719 111.506 108.800 -0.022 0.000 2.302 755 G HA2 -0.348 3.625 3.960 0.021 0.000 0.263 755 G HA3 -0.348 3.625 3.960 0.021 0.000 0.263 755 G C 1.037 175.976 174.900 0.065 0.000 0.995 755 G CA 0.543 45.662 45.100 0.032 0.000 0.622 755 G HN 0.541 nan 8.290 nan 0.000 0.538 756 K N -0.292 120.016 120.400 -0.154 0.000 2.148 756 K HA 0.145 4.478 4.320 0.021 0.000 0.204 756 K C 0.985 177.486 176.600 -0.165 0.000 1.050 756 K CA 0.930 57.038 56.287 -0.298 0.000 0.942 756 K CB -0.123 31.916 32.500 -0.768 0.000 0.724 756 K HN 0.525 nan 8.250 nan 0.000 0.446 757 F N -0.471 119.506 119.950 0.045 0.000 2.575 757 F HA 0.570 5.110 4.527 0.021 0.000 0.330 757 F C -0.149 175.314 175.800 -0.562 0.000 1.056 757 F CA -1.521 56.359 58.000 -0.201 0.000 0.964 757 F CB 1.805 40.744 39.000 -0.102 0.000 1.258 757 F HN -0.245 nan 8.300 nan 0.000 0.484 758 A N 1.016 123.473 122.820 -0.606 0.000 2.427 758 A HA 0.756 5.089 4.320 0.021 0.000 0.298 758 A C -0.846 176.214 177.584 -0.874 0.000 1.036 758 A CA -0.610 51.076 52.037 -0.584 0.000 0.701 758 A CB 1.376 20.113 19.000 -0.440 0.000 1.250 758 A HN 0.755 nan 8.150 nan 0.000 0.412 759 T N -1.129 113.124 114.554 -0.502 0.000 2.906 759 T HA 0.912 5.275 4.350 0.021 0.000 0.295 759 T C -0.522 174.286 174.700 0.181 0.000 1.075 759 T CA -0.242 61.622 62.100 -0.394 0.000 1.005 759 T CB 1.899 70.456 68.868 -0.518 0.000 1.136 759 T HN 2.207 nan 8.240 nan 0.000 0.498 760 A N 0.377 123.435 122.820 0.397 0.000 2.465 760 A HA 0.843 5.175 4.320 0.021 0.000 0.292 760 A C 0.826 178.623 177.584 0.355 0.000 1.041 760 A CA -0.377 51.943 52.037 0.472 0.000 0.718 760 A CB 1.070 20.480 19.000 0.684 0.000 1.266 760 A HN 1.413 nan 8.150 nan 0.000 0.403 761 A N 1.316 124.232 122.820 0.160 0.000 1.872 761 A HA 0.374 4.707 4.320 0.021 0.000 0.214 761 A C 0.720 178.383 177.584 0.131 0.000 1.187 761 A CA 1.306 53.442 52.037 0.166 0.000 0.614 761 A CB -0.008 19.020 19.000 0.046 0.000 0.826 761 A HN 0.693 nan 8.150 nan 0.000 0.442 762 E N -1.439 118.800 120.200 0.065 0.000 2.366 762 E HA 0.576 4.939 4.350 0.021 0.000 0.278 762 E C -1.895 174.758 176.600 0.087 0.000 0.923 762 E CA -0.417 56.026 56.400 0.071 0.000 0.761 762 E CB 2.218 31.933 29.700 0.025 0.000 1.231 762 E HN -0.007 nan 8.360 nan 0.000 0.443 763 V N 3.124 123.100 119.914 0.104 0.000 2.733 763 V HA 0.523 4.656 4.120 0.021 0.000 0.306 763 V C -0.576 175.552 176.094 0.057 0.000 1.084 763 V CA -0.888 61.481 62.300 0.115 0.000 0.905 763 V CB 1.976 33.885 31.823 0.144 0.000 1.010 763 V HN 0.803 nan 8.190 nan 0.000 0.424 764 N N 2.942 121.667 118.700 0.042 0.000 3.106 764 N HA 0.722 5.475 4.740 0.021 0.000 0.253 764 N C -1.234 174.184 175.510 -0.154 0.000 1.506 764 N CA -0.499 52.509 53.050 -0.069 0.000 0.876 764 N CB 2.175 40.593 38.487 -0.114 0.000 1.452 764 N HN 0.712 nan 8.380 nan 0.000 0.542 765 V N -3.455 116.252 119.914 -0.346 0.000 2.914 765 V HA 0.761 4.894 4.120 0.021 0.000 0.314 765 V C -0.974 174.744 176.094 -0.626 0.000 1.084 765 V CA -0.540 61.586 62.300 -0.289 0.000 0.963 765 V CB 1.851 33.635 31.823 -0.065 0.000 1.025 765 V HN 0.868 nan 8.190 nan 0.000 0.432 766 H N 1.303 120.361 119.070 -0.020 0.000 2.928 766 H HA 0.786 5.354 4.556 0.020 0.000 0.371 766 H C -0.002 175.294 175.328 -0.053 0.000 1.186 766 H CA -0.038 55.981 56.048 -0.048 0.000 1.134 766 H CB 2.514 32.257 29.762 -0.032 0.000 1.824 766 H HN 1.139 nan 8.280 nan 0.000 0.554 767 G N 0.000 108.843 108.800 0.072 0.000 5.446 767 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 767 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 767 G CA 0.000 45.126 45.100 0.044 0.000 0.502 767 G HN 0.000 nan 8.290 nan 0.000 0.925