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 2j7m_1_A DATA FIRST_RESID 625 DATA SEQUENCE NPRTVKITAS SEETSGENAP ASFASDGDMN TFWHSKWSSP AHEGPHHLTL DATA SEQUENCE ELDNVYEINK VKYAPRQDSK NGRITGYKVS VSLDGENFTE VKTGTLEDNA DATA SEQUENCE AIKFIEFDSV DAKYVRLDVT DSVSDQANGR 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 0.000 175.326 175.510 -0.306 0.000 1.280 625 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 625 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 626 P HA 0.027 nan 4.420 nan 0.000 0.265 626 P C -0.456 176.594 177.300 -0.417 0.000 1.193 626 P CA 0.268 62.777 63.100 -0.985 0.000 0.765 626 P CB 0.846 31.906 31.700 -1.066 0.000 0.823 627 R N 1.817 122.168 120.500 -0.249 0.000 2.297 627 R HA 0.309 4.648 4.340 -0.001 0.000 0.308 627 R C -0.544 175.702 176.300 -0.089 0.000 1.029 627 R CA -0.082 55.953 56.100 -0.109 0.000 0.929 627 R CB 0.049 30.330 30.300 -0.032 0.000 1.046 627 R HN 0.331 nan 8.270 nan 0.000 0.461 628 T N 4.832 119.340 114.554 -0.076 0.000 2.727 628 T HA 0.106 4.456 4.350 -0.001 0.000 0.295 628 T C 1.219 175.902 174.700 -0.029 0.000 0.915 628 T CA -0.568 61.500 62.100 -0.055 0.000 1.066 628 T CB 1.052 69.893 68.868 -0.045 0.000 0.891 628 T HN 0.460 nan 8.240 nan 0.000 0.516 629 V N 3.569 123.466 119.914 -0.029 0.000 2.323 629 V HA -0.000 4.120 4.120 -0.001 0.000 0.244 629 V C 1.037 177.130 176.094 -0.001 0.000 1.041 629 V CA 1.396 63.688 62.300 -0.013 0.000 1.025 629 V CB -0.475 31.336 31.823 -0.020 0.000 0.656 629 V HN 0.909 nan 8.190 nan 0.000 0.451 630 K N -1.017 119.381 120.400 -0.003 0.000 2.597 630 K HA 0.521 4.841 4.320 -0.001 0.000 0.282 630 K C -1.653 174.949 176.600 0.004 0.000 0.975 630 K CA -0.823 55.469 56.287 0.008 0.000 0.867 630 K CB 1.849 34.361 32.500 0.021 0.000 1.465 630 K HN -0.012 nan 8.250 nan 0.000 0.417 631 I N 2.328 122.891 120.570 -0.013 0.000 2.378 631 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 631 I C -0.196 175.877 176.117 -0.074 0.000 0.992 631 I CA -0.713 60.556 61.300 -0.051 0.000 1.154 631 I CB 2.088 40.033 38.000 -0.092 0.000 1.315 631 I HN 0.891 nan 8.210 nan 0.000 0.448 632 T N 2.613 117.124 114.554 -0.071 0.000 2.932 632 T HA 0.903 5.252 4.350 -0.001 0.000 0.289 632 T C -0.464 174.126 174.700 -0.183 0.000 1.039 632 T CA -0.724 61.324 62.100 -0.087 0.000 1.024 632 T CB 2.527 71.392 68.868 -0.004 0.000 1.090 632 T HN 0.718 nan 8.240 nan 0.000 0.496 633 A N 0.732 123.425 122.820 -0.212 0.000 2.566 633 A HA 0.710 5.030 4.320 -0.001 0.000 0.292 633 A C 1.149 178.554 177.584 -0.298 0.000 1.112 633 A CA -0.256 51.575 52.037 -0.343 0.000 0.707 633 A CB 0.981 19.671 19.000 -0.517 0.000 1.302 633 A HN 1.257 nan 8.150 nan 0.000 0.409 634 S N 0.084 115.433 115.700 -0.585 0.000 2.400 634 S HA 0.110 4.580 4.470 -0.001 0.000 0.232 634 S C 0.853 175.218 174.600 -0.392 0.000 1.025 634 S CA 1.352 59.178 58.200 -0.624 0.000 0.993 634 S CB -0.696 62.096 63.200 -0.681 0.000 0.808 634 S HN 2.372 nan 8.310 nan 0.000 0.478 635 S N -0.035 115.600 115.700 -0.109 0.000 2.627 635 S HA 0.538 5.007 4.470 -0.001 0.000 0.268 635 S C -1.828 172.956 174.600 0.308 0.000 1.130 635 S CA -0.834 57.373 58.200 0.011 0.000 0.819 635 S CB 1.316 64.487 63.200 -0.049 0.000 1.100 635 S HN 0.710 nan 8.310 nan 0.000 0.465 636 E N 0.061 120.394 120.200 0.222 0.000 2.392 636 E HA 0.589 4.939 4.350 -0.001 0.000 0.279 636 E C -1.574 175.060 176.600 0.056 0.000 0.964 636 E CA -0.820 55.741 56.400 0.269 0.000 0.777 636 E CB 1.612 31.471 29.700 0.265 0.000 1.249 636 E HN 0.506 nan 8.360 nan 0.000 0.449 637 E N 1.182 121.377 120.200 -0.008 0.000 2.115 637 E HA 0.232 4.582 4.350 -0.001 0.000 0.282 637 E C -0.218 176.278 176.600 -0.174 0.000 0.987 637 E CA -0.199 56.100 56.400 -0.167 0.000 0.797 637 E CB 1.146 30.695 29.700 -0.251 0.000 1.086 637 E HN 0.626 nan 8.360 nan 0.000 0.397 638 T N -0.140 114.302 114.554 -0.187 0.000 3.091 638 T HA 0.171 4.520 4.350 -0.001 0.000 0.277 638 T C 1.103 175.701 174.700 -0.170 0.000 0.996 638 T CA 0.183 62.180 62.100 -0.171 0.000 0.897 638 T CB 0.300 69.086 68.868 -0.137 0.000 1.109 638 T HN 0.196 nan 8.240 nan 0.000 0.534 639 S N 0.511 116.068 115.700 -0.239 0.000 2.620 639 S HA 0.350 4.819 4.470 -0.001 0.000 0.234 639 S C 2.169 176.611 174.600 -0.263 0.000 1.064 639 S CA 0.819 58.882 58.200 -0.228 0.000 0.920 639 S CB -0.582 62.480 63.200 -0.231 0.000 0.826 639 S HN 0.550 nan 8.310 nan 0.000 0.557 640 G N 1.275 109.789 108.800 -0.477 0.000 2.511 640 G HA2 0.211 4.171 3.960 -0.001 0.000 0.217 640 G HA3 0.211 4.171 3.960 -0.001 0.000 0.217 640 G C 0.289 175.161 174.900 -0.046 0.000 1.133 640 G CA 0.694 45.530 45.100 -0.440 0.000 0.792 640 G HN 0.740 nan 8.290 nan 0.000 0.539 641 E N -1.524 118.636 120.200 -0.067 0.000 2.432 641 E HA 0.190 4.539 4.350 -0.001 0.000 0.279 641 E C -1.877 174.691 176.600 -0.053 0.000 1.099 641 E CA -1.037 55.388 56.400 0.041 0.000 0.859 641 E CB 0.260 30.080 29.700 0.200 0.000 1.402 641 E HN -0.121 nan 8.360 nan 0.000 0.451 642 N N 0.015 118.687 118.700 -0.048 0.000 2.500 642 N HA 0.477 5.217 4.740 -0.001 0.000 0.236 642 N C -1.364 173.981 175.510 -0.275 0.000 1.022 642 N CA -0.052 52.919 53.050 -0.131 0.000 0.935 642 N CB 1.154 39.630 38.487 -0.019 0.000 1.147 642 N HN 0.600 nan 8.380 nan 0.000 0.512 643 A N 4.754 127.358 122.820 -0.360 0.000 3.308 643 A HA 0.346 4.666 4.320 -0.001 0.000 0.275 643 A C -2.562 174.848 177.584 -0.291 0.000 0.950 643 A CA -0.944 50.858 52.037 -0.392 0.000 0.987 643 A CB 0.343 19.261 19.000 -0.137 0.000 1.146 643 A HN 0.431 nan 8.150 nan 0.000 0.488 644 P HA 0.225 nan 4.420 nan 0.000 0.274 644 P C 1.098 178.396 177.300 -0.004 0.000 1.246 644 P CA 0.440 63.388 63.100 -0.254 0.000 0.795 644 P CB 1.239 32.706 31.700 -0.388 0.000 1.006 645 A N 2.222 125.089 122.820 0.079 0.000 1.948 645 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 645 A C 2.252 179.818 177.584 -0.031 0.000 1.177 645 A CA 2.513 54.468 52.037 -0.136 0.000 0.636 645 A CB -1.874 16.924 19.000 -0.337 0.000 0.815 645 A HN 0.688 nan 8.150 nan 0.000 0.449 646 S N -1.210 114.507 115.700 0.028 0.000 2.442 646 S HA -0.103 4.367 4.470 -0.001 0.000 0.236 646 S C 1.504 176.281 174.600 0.294 0.000 1.007 646 S CA 1.090 59.361 58.200 0.119 0.000 0.965 646 S CB -0.687 62.583 63.200 0.117 0.000 0.773 646 S HN 0.330 nan 8.310 nan 0.000 0.504 647 F N 2.316 122.304 119.950 0.063 0.000 2.408 647 F HA 0.264 4.790 4.527 -0.001 0.000 0.300 647 F C 2.482 178.343 175.800 0.102 0.000 1.090 647 F CA -0.371 57.669 58.000 0.067 0.000 1.427 647 F CB -1.106 37.922 39.000 0.047 0.000 1.070 647 F HN 0.378 nan 8.300 nan 0.000 0.549 648 A N -0.853 122.157 122.820 0.317 0.000 2.251 648 A HA 0.065 4.385 4.320 -0.001 0.000 0.209 648 A C 1.759 179.419 177.584 0.127 0.000 1.187 648 A CA 0.875 53.051 52.037 0.231 0.000 0.823 648 A CB -0.773 18.365 19.000 0.230 0.000 0.846 648 A HN 0.234 nan 8.150 nan 0.000 0.486 649 S N -0.164 115.600 115.700 0.107 0.000 2.574 649 S HA 0.314 4.784 4.470 -0.001 0.000 0.242 649 S C -0.217 174.409 174.600 0.042 0.000 0.982 649 S CA -0.008 58.226 58.200 0.056 0.000 0.977 649 S CB -0.504 62.718 63.200 0.037 0.000 0.814 649 S HN 0.570 nan 8.310 nan 0.000 0.464 650 D N -1.272 119.156 120.400 0.046 0.000 2.592 650 D HA 0.577 5.216 4.640 -0.001 0.000 0.263 650 D C 0.651 176.963 176.300 0.020 0.000 1.132 650 D CA -0.701 53.309 54.000 0.017 0.000 0.996 650 D CB 0.574 41.366 40.800 -0.013 0.000 1.442 650 D HN -0.038 nan 8.370 nan 0.000 0.486 651 G N -0.982 107.823 108.800 0.008 0.000 3.284 651 G HA2 0.071 4.030 3.960 -0.001 0.000 0.236 651 G HA3 0.071 4.030 3.960 -0.001 0.000 0.236 651 G C -0.067 174.832 174.900 -0.001 0.000 1.158 651 G CA -0.298 44.808 45.100 0.011 0.000 0.774 651 G HN 0.518 nan 8.290 nan 0.000 0.545 652 D N 1.253 121.643 120.400 -0.018 0.000 2.349 652 D HA 0.048 4.687 4.640 -0.001 0.000 0.266 652 D C 1.627 177.928 176.300 0.001 0.000 1.293 652 D CA -0.328 53.656 54.000 -0.028 0.000 0.926 652 D CB 0.561 41.316 40.800 -0.075 0.000 1.090 652 D HN -0.087 nan 8.370 nan 0.000 0.502 653 M N 2.840 122.444 119.600 0.006 0.000 2.632 653 M HA -0.062 4.417 4.480 -0.001 0.000 0.256 653 M C 0.693 177.023 176.300 0.050 0.000 1.080 653 M CA 0.537 55.847 55.300 0.018 0.000 1.084 653 M CB -0.382 32.215 32.600 -0.005 0.000 1.439 653 M HN 0.352 nan 8.290 nan 0.000 0.509 654 N N 0.449 119.179 118.700 0.050 0.000 2.205 654 N HA 0.055 4.795 4.740 -0.001 0.000 0.201 654 N C 0.312 175.895 175.510 0.123 0.000 1.128 654 N CA 0.216 53.316 53.050 0.084 0.000 0.867 654 N CB 0.943 39.454 38.487 0.039 0.000 0.996 654 N HN 0.350 nan 8.380 nan 0.000 0.503 655 T N -0.992 113.615 114.554 0.088 0.000 2.908 655 T HA 0.742 5.092 4.350 -0.001 0.000 0.290 655 T C -0.478 174.390 174.700 0.279 0.000 1.034 655 T CA -0.769 61.363 62.100 0.052 0.000 1.010 655 T CB 1.715 70.397 68.868 -0.309 0.000 1.068 655 T HN 0.076 nan 8.240 nan 0.000 0.481 656 F N -1.521 118.620 119.950 0.318 0.000 2.668 656 F HA 0.748 5.275 4.527 -0.000 0.000 0.309 656 F C -1.365 174.686 175.800 0.418 0.000 1.117 656 F CA -2.067 56.120 58.000 0.312 0.000 0.951 656 F CB 0.818 39.918 39.000 0.167 0.000 1.323 656 F HN 0.871 nan 8.300 nan 0.000 0.451 657 W N 3.538 125.048 121.300 0.350 0.000 2.272 657 W HA 0.519 5.179 4.660 -0.000 0.000 0.318 657 W C -1.306 175.448 176.519 0.390 0.000 1.255 657 W CA -0.238 57.244 57.345 0.228 0.000 1.200 657 W CB 0.504 30.060 29.460 0.160 0.000 1.170 657 W HN 0.725 nan 8.180 nan 0.000 0.549 658 H N 4.362 123.206 119.070 -0.377 0.000 2.589 658 H HA 0.276 4.831 4.556 -0.001 0.000 0.351 658 H C 0.008 174.862 175.328 -0.790 0.000 1.074 658 H CA -0.275 55.469 56.048 -0.507 0.000 1.203 658 H CB 1.844 31.674 29.762 0.113 0.000 1.558 658 H HN 0.562 nan 8.280 nan 0.000 0.522 659 S N 3.461 118.735 115.700 -0.711 0.000 2.549 659 S HA -0.059 4.410 4.470 -0.001 0.000 0.278 659 S C 0.460 175.213 174.600 0.255 0.000 1.344 659 S CA -0.385 57.782 58.200 -0.055 0.000 1.025 659 S CB 0.751 63.946 63.200 -0.009 0.000 0.851 659 S HN 0.641 nan 8.310 nan 0.000 0.530 660 K N 2.240 122.774 120.400 0.223 0.000 2.363 660 K HA 0.071 4.391 4.320 -0.001 0.000 0.289 660 K C 0.905 177.626 176.600 0.202 0.000 1.063 660 K CA -0.300 56.044 56.287 0.095 0.000 0.967 660 K CB -0.027 32.513 32.500 0.067 0.000 0.987 660 K HN 0.926 nan 8.250 nan 0.000 0.473 661 W N 3.212 124.534 121.300 0.037 0.000 2.907 661 W HA 0.063 4.723 4.660 -0.001 0.000 0.271 661 W C 0.125 176.668 176.519 0.040 0.000 1.253 661 W CA -0.385 57.010 57.345 0.084 0.000 1.501 661 W CB -0.604 28.817 29.460 -0.064 0.000 1.047 661 W HN 0.402 nan 8.180 nan 0.000 0.610 662 S N 1.636 117.059 115.700 -0.461 0.000 2.592 662 S HA 0.262 4.732 4.470 -0.001 0.000 0.271 662 S C 0.143 174.663 174.600 -0.133 0.000 1.326 662 S CA -0.395 57.560 58.200 -0.408 0.000 1.024 662 S CB 1.883 64.647 63.200 -0.728 0.000 0.921 662 S HN 0.112 nan 8.310 nan 0.000 0.527 663 S N 2.800 118.465 115.700 -0.057 0.000 2.533 663 S HA 0.295 4.765 4.470 -0.001 0.000 0.282 663 S C -2.132 172.446 174.600 -0.037 0.000 1.304 663 S CA -1.102 57.090 58.200 -0.013 0.000 1.063 663 S CB -0.492 62.710 63.200 0.004 0.000 0.881 663 S HN 0.705 nan 8.310 nan 0.000 0.493 664 P HA 0.326 nan 4.420 nan 0.000 0.282 664 P C -0.794 176.528 177.300 0.037 0.000 1.274 664 P CA -0.457 62.651 63.100 0.014 0.000 0.770 664 P CB 0.698 32.408 31.700 0.016 0.000 0.867 665 A N 3.632 126.492 122.820 0.066 0.000 2.425 665 A HA 0.149 4.469 4.320 -0.001 0.000 0.242 665 A C 0.100 177.767 177.584 0.139 0.000 1.077 665 A CA -0.157 51.955 52.037 0.124 0.000 0.781 665 A CB -0.125 18.981 19.000 0.176 0.000 1.020 665 A HN 0.731 nan 8.150 nan 0.000 0.494 666 H N 1.341 120.479 119.070 0.114 0.000 2.581 666 H HA 0.306 4.862 4.556 -0.000 0.000 0.308 666 H C -0.328 175.099 175.328 0.166 0.000 1.040 666 H CA -0.080 56.032 56.048 0.105 0.000 1.231 666 H CB 0.773 30.599 29.762 0.106 0.000 1.396 666 H HN 0.814 nan 8.280 nan 0.000 0.467 667 E N 3.289 123.436 120.200 -0.088 0.000 2.496 667 E HA 0.301 4.651 4.350 -0.001 0.000 0.200 667 E C 0.291 176.746 176.600 -0.242 0.000 1.016 667 E CA -0.160 56.248 56.400 0.014 0.000 0.962 667 E CB 0.854 30.525 29.700 -0.048 0.000 1.071 667 E HN 0.936 nan 8.360 nan 0.000 0.457 668 G N 2.377 110.865 108.800 -0.521 0.000 2.357 668 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.643 668 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.643 668 G C -2.940 171.777 174.900 -0.305 0.000 1.358 668 G CA -1.280 43.419 45.100 -0.668 0.000 0.986 668 G HN -0.043 nan 8.290 nan 0.000 0.620 669 P HA 0.461 nan 4.420 nan 0.000 0.274 669 P C -0.586 176.687 177.300 -0.045 0.000 1.231 669 P CA 0.001 63.035 63.100 -0.110 0.000 0.790 669 P CB 0.484 32.199 31.700 0.026 0.000 0.951 670 H N 0.423 119.624 119.070 0.218 0.000 2.479 670 H HA 0.562 5.117 4.556 -0.001 0.000 0.335 670 H C 0.503 175.958 175.328 0.212 0.000 1.142 670 H CA -0.255 55.914 56.048 0.203 0.000 1.234 670 H CB 1.094 31.004 29.762 0.247 0.000 1.503 670 H HN 0.589 nan 8.280 nan 0.000 0.510 671 H N 0.681 119.919 119.070 0.280 0.000 2.967 671 H HA 0.498 5.054 4.556 -0.001 0.000 0.318 671 H C -2.015 173.266 175.328 -0.078 0.000 1.375 671 H CA -1.034 55.068 56.048 0.090 0.000 1.132 671 H CB 1.218 30.971 29.762 -0.015 0.000 1.848 671 H HN 0.426 nan 8.280 nan 0.000 0.524 672 L N 1.061 122.282 121.223 -0.004 0.000 2.464 672 L HA 0.461 4.801 4.340 -0.001 0.000 0.266 672 L C -0.945 175.892 176.870 -0.055 0.000 0.965 672 L CA 0.023 54.733 54.840 -0.218 0.000 0.833 672 L CB 2.451 44.273 42.059 -0.395 0.000 1.296 672 L HN 0.896 nan 8.230 nan 0.000 0.405 673 T N 5.022 119.555 114.554 -0.035 0.000 2.809 673 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 673 T C -0.776 173.958 174.700 0.057 0.000 0.992 673 T CA -0.400 61.730 62.100 0.049 0.000 0.957 673 T CB 0.964 69.892 68.868 0.100 0.000 0.942 673 T HN 0.180 nan 8.240 nan 0.000 0.439 674 L N 3.077 124.344 121.223 0.072 0.000 2.276 674 L HA 0.427 4.767 4.340 -0.001 0.000 0.286 674 L C 0.644 177.550 176.870 0.059 0.000 1.061 674 L CA -0.294 54.571 54.840 0.042 0.000 0.807 674 L CB 0.673 42.738 42.059 0.010 0.000 1.177 674 L HN 0.651 nan 8.230 nan 0.000 0.429 675 E N 3.983 124.186 120.200 0.005 0.000 2.130 675 E HA 0.390 4.740 4.350 -0.001 0.000 0.284 675 E C -0.906 175.587 176.600 -0.179 0.000 1.018 675 E CA -0.523 55.768 56.400 -0.183 0.000 0.817 675 E CB 0.673 30.316 29.700 -0.095 0.000 1.078 675 E HN 0.502 nan 8.360 nan 0.000 0.396 676 L N 3.504 124.590 121.223 -0.228 0.000 2.456 676 L HA 0.124 4.464 4.340 -0.001 0.000 0.257 676 L C 1.571 178.406 176.870 -0.059 0.000 1.162 676 L CA -0.582 54.204 54.840 -0.091 0.000 0.808 676 L CB 0.576 42.639 42.059 0.007 0.000 1.136 676 L HN 0.711 nan 8.230 nan 0.000 0.466 677 D N -0.616 119.822 120.400 0.063 0.000 2.348 677 D HA -0.060 4.579 4.640 -0.001 0.000 0.216 677 D C 0.306 176.637 176.300 0.052 0.000 0.970 677 D CA 0.676 54.714 54.000 0.062 0.000 0.889 677 D CB 0.238 41.087 40.800 0.082 0.000 0.912 677 D HN 0.468 nan 8.370 nan 0.000 0.524 678 N N -1.003 117.755 118.700 0.096 0.000 3.277 678 N HA 0.157 4.897 4.740 -0.001 0.000 0.278 678 N C -1.689 173.719 175.510 -0.169 0.000 1.544 678 N CA -0.615 52.357 53.050 -0.130 0.000 0.869 678 N CB 2.092 40.375 38.487 -0.340 0.000 1.584 678 N HN -0.252 nan 8.380 nan 0.000 0.564 679 V N 2.376 122.140 119.914 -0.249 0.000 2.470 679 V HA 0.285 4.404 4.120 -0.001 0.000 0.276 679 V C -0.768 175.125 176.094 -0.336 0.000 1.040 679 V CA 0.306 62.505 62.300 -0.169 0.000 1.008 679 V CB -0.713 31.049 31.823 -0.102 0.000 0.990 679 V HN 0.434 nan 8.190 nan 0.000 0.477 680 Y N 1.878 122.174 120.300 -0.006 0.000 2.524 680 Y HA 0.427 4.977 4.550 -0.001 0.000 0.344 680 Y C 0.377 176.295 175.900 0.030 0.000 1.012 680 Y CA -0.972 57.133 58.100 0.008 0.000 1.068 680 Y CB 1.587 40.049 38.460 0.003 0.000 1.249 680 Y HN 0.556 nan 8.280 nan 0.000 0.468 681 E N 3.666 123.983 120.200 0.195 0.000 2.152 681 E HA 0.403 4.753 4.350 -0.001 0.000 0.285 681 E C -1.256 175.441 176.600 0.161 0.000 1.043 681 E CA -0.347 56.142 56.400 0.148 0.000 0.839 681 E CB 0.365 30.125 29.700 0.100 0.000 1.069 681 E HN 0.573 nan 8.360 nan 0.000 0.399 682 I N 2.360 123.037 120.570 0.179 0.000 2.646 682 I HA 0.506 4.676 4.170 -0.001 0.000 0.299 682 I C -0.187 176.020 176.117 0.150 0.000 1.036 682 I CA -0.795 60.605 61.300 0.167 0.000 1.074 682 I CB 1.943 40.068 38.000 0.208 0.000 1.258 682 I HN 0.344 nan 8.210 nan 0.000 0.430 683 N N 2.896 121.533 118.700 -0.106 0.000 2.082 683 N HA 0.242 4.982 4.740 -0.001 0.000 0.228 683 N C -0.582 174.329 175.510 -0.999 0.000 1.341 683 N CA -0.502 52.250 53.050 -0.496 0.000 0.873 683 N CB 0.539 38.897 38.487 -0.214 0.000 1.137 683 N HN 0.779 nan 8.380 nan 0.000 0.505 684 K N 0.332 120.364 120.400 -0.614 0.000 2.557 684 K HA 0.455 4.774 4.320 -0.001 0.000 0.257 684 K C -1.990 174.658 176.600 0.080 0.000 0.933 684 K CA -0.598 55.502 56.287 -0.313 0.000 0.820 684 K CB 2.285 34.731 32.500 -0.091 0.000 1.330 684 K HN -0.135 nan 8.250 nan 0.000 0.432 685 V N 4.105 124.139 119.914 0.200 0.000 2.417 685 V HA 0.360 4.480 4.120 -0.001 0.000 0.291 685 V C -0.335 175.903 176.094 0.240 0.000 1.024 685 V CA -0.756 61.686 62.300 0.237 0.000 0.861 685 V CB 1.454 33.407 31.823 0.216 0.000 0.985 685 V HN 0.687 nan 8.190 nan 0.000 0.436 686 K N 4.610 125.165 120.400 0.259 0.000 2.201 686 K HA 0.379 4.698 4.320 -0.001 0.000 0.278 686 K C -1.502 175.122 176.600 0.040 0.000 1.027 686 K CA -0.463 55.865 56.287 0.070 0.000 0.909 686 K CB 0.918 33.538 32.500 0.200 0.000 1.062 686 K HN 0.745 nan 8.250 nan 0.000 0.465 687 Y N 2.817 122.986 120.300 -0.217 0.000 2.326 687 Y HA 0.485 5.034 4.550 -0.001 0.000 0.331 687 Y C -1.263 174.545 175.900 -0.153 0.000 0.962 687 Y CA -0.795 57.227 58.100 -0.130 0.000 1.167 687 Y CB 1.449 39.849 38.460 -0.100 0.000 1.148 687 Y HN 0.670 nan 8.280 nan 0.000 0.463 688 A N 8.788 131.301 122.820 -0.510 0.000 2.260 688 A HA 0.598 4.917 4.320 -0.001 0.000 0.312 688 A C -2.835 174.271 177.584 -0.796 0.000 1.321 688 A CA -1.941 49.771 52.037 -0.541 0.000 0.928 688 A CB 0.073 18.934 19.000 -0.232 0.000 1.158 688 A HN 0.601 nan 8.150 nan 0.000 0.542 689 P HA 0.103 nan 4.420 nan 0.000 0.270 689 P C 0.066 177.206 177.300 -0.267 0.000 1.223 689 P CA -0.431 62.316 63.100 -0.588 0.000 0.785 689 P CB 0.416 31.910 31.700 -0.343 0.000 0.923 690 R N 2.289 122.677 120.500 -0.187 0.000 2.566 690 R HA -0.107 4.233 4.340 -0.001 0.000 0.273 690 R C 0.838 177.005 176.300 -0.221 0.000 0.981 690 R CA 0.607 56.555 56.100 -0.253 0.000 1.091 690 R CB 0.130 30.119 30.300 -0.517 0.000 0.924 690 R HN 0.420 nan 8.270 nan 0.000 0.411 691 Q N 1.875 121.577 119.800 -0.163 0.000 2.402 691 Q HA -0.060 4.280 4.340 -0.001 0.000 0.206 691 Q C 0.379 176.313 176.000 -0.110 0.000 0.919 691 Q CA 1.075 56.811 55.803 -0.111 0.000 0.923 691 Q CB 0.491 29.197 28.738 -0.054 0.000 1.048 691 Q HN 0.809 nan 8.270 nan 0.000 0.515 692 D N -1.644 118.666 120.400 -0.150 0.000 2.441 692 D HA 0.065 4.704 4.640 -0.001 0.000 0.210 692 D C 0.207 176.414 176.300 -0.155 0.000 1.102 692 D CA 0.008 53.938 54.000 -0.118 0.000 0.840 692 D CB 0.559 41.321 40.800 -0.064 0.000 0.990 692 D HN -0.090 nan 8.370 nan 0.000 0.505 693 S N -0.139 115.428 115.700 -0.222 0.000 2.537 693 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 693 S C 0.153 174.630 174.600 -0.205 0.000 1.142 693 S CA -0.747 57.325 58.200 -0.213 0.000 0.870 693 S CB 1.875 64.914 63.200 -0.268 0.000 1.112 693 S HN 0.113 nan 8.310 nan 0.000 0.466 694 K N 2.300 122.612 120.400 -0.146 0.000 2.459 694 K HA 0.142 4.462 4.320 -0.001 0.000 0.193 694 K C 0.028 176.562 176.600 -0.111 0.000 1.030 694 K CA 0.129 56.351 56.287 -0.109 0.000 1.026 694 K CB -0.492 31.972 32.500 -0.060 0.000 0.809 694 K HN 0.562 nan 8.250 nan 0.000 0.504 695 N N 1.374 119.975 118.700 -0.166 0.000 2.414 695 N HA -0.001 4.738 4.740 -0.001 0.000 0.268 695 N C 0.323 175.708 175.510 -0.208 0.000 1.286 695 N CA 0.586 53.540 53.050 -0.160 0.000 0.896 695 N CB 0.445 38.724 38.487 -0.348 0.000 1.093 695 N HN 0.521 nan 8.380 nan 0.000 0.480 696 G N 2.001 110.779 108.800 -0.036 0.000 2.175 696 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 696 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 696 G C 0.274 175.127 174.900 -0.079 0.000 0.982 696 G CA -0.344 44.680 45.100 -0.126 0.000 0.641 696 G HN 0.651 nan 8.290 nan 0.000 0.527 697 R N 0.706 121.193 120.500 -0.021 0.000 2.484 697 R HA 0.372 4.711 4.340 -0.001 0.000 0.293 697 R C 0.466 176.821 176.300 0.091 0.000 1.023 697 R CA -0.241 55.906 56.100 0.078 0.000 1.037 697 R CB -0.041 30.288 30.300 0.050 0.000 0.951 697 R HN 0.324 nan 8.270 nan 0.000 0.418 698 I N 4.932 125.577 120.570 0.125 0.000 2.396 698 I HA 0.019 4.189 4.170 -0.001 0.000 0.289 698 I C 1.243 177.402 176.117 0.070 0.000 1.056 698 I CA 0.164 61.458 61.300 -0.010 0.000 1.365 698 I CB 1.528 39.324 38.000 -0.340 0.000 1.407 698 I HN 0.795 nan 8.210 nan 0.000 0.509 699 T N 0.657 115.255 114.554 0.074 0.000 3.043 699 T HA 0.343 4.692 4.350 -0.001 0.000 0.272 699 T C 0.410 175.162 174.700 0.087 0.000 0.990 699 T CA -0.279 61.876 62.100 0.092 0.000 0.897 699 T CB 0.558 69.465 68.868 0.066 0.000 1.111 699 T HN 0.681 nan 8.240 nan 0.000 0.529 700 G N 0.994 109.842 108.800 0.080 0.000 2.753 700 G HA2 0.603 4.563 3.960 -0.001 0.000 0.297 700 G HA3 0.603 4.563 3.960 -0.001 0.000 0.297 700 G C -1.620 173.313 174.900 0.055 0.000 1.430 700 G CA -1.076 44.031 45.100 0.012 0.000 1.040 700 G HN 0.466 nan 8.290 nan 0.000 0.530 701 Y N -0.687 119.612 120.300 -0.002 0.000 2.597 701 Y HA 0.842 5.392 4.550 -0.000 0.000 0.340 701 Y C -0.843 175.058 175.900 0.000 0.000 1.097 701 Y CA -1.574 56.521 58.100 -0.009 0.000 1.037 701 Y CB 2.113 40.556 38.460 -0.029 0.000 1.305 701 Y HN 0.581 nan 8.280 nan 0.000 0.463 702 K N 2.194 122.678 120.400 0.140 0.000 2.397 702 K HA 0.750 5.069 4.320 -0.001 0.000 0.253 702 K C -2.126 174.587 176.600 0.187 0.000 0.932 702 K CA -0.838 55.506 56.287 0.096 0.000 0.795 702 K CB 2.152 34.653 32.500 0.001 0.000 1.159 702 K HN 0.728 nan 8.250 nan 0.000 0.424 703 V N 3.060 123.080 119.914 0.176 0.000 2.435 703 V HA 0.437 4.557 4.120 -0.001 0.000 0.290 703 V C -0.677 175.386 176.094 -0.051 0.000 1.030 703 V CA -0.506 61.817 62.300 0.039 0.000 0.881 703 V CB 1.581 33.381 31.823 -0.039 0.000 0.983 703 V HN 0.871 nan 8.190 nan 0.000 0.445 704 S N 2.911 118.605 115.700 -0.010 0.000 2.599 704 S HA 0.847 5.316 4.470 -0.001 0.000 0.287 704 S C -0.542 174.176 174.600 0.197 0.000 1.105 704 S CA -0.729 57.514 58.200 0.071 0.000 0.899 704 S CB 2.230 65.515 63.200 0.142 0.000 1.100 704 S HN 0.891 nan 8.310 nan 0.000 0.482 705 V N -1.016 119.005 119.914 0.179 0.000 3.001 705 V HA 1.013 5.133 4.120 -0.001 0.000 0.314 705 V C -0.414 175.650 176.094 -0.049 0.000 1.099 705 V CA -0.512 61.864 62.300 0.127 0.000 0.989 705 V CB 1.718 33.565 31.823 0.041 0.000 1.040 705 V HN 0.815 nan 8.190 nan 0.000 0.434 706 S N 1.220 116.814 115.700 -0.177 0.000 2.556 706 S HA 0.691 5.160 4.470 -0.001 0.000 0.271 706 S C 0.011 174.552 174.600 -0.098 0.000 1.135 706 S CA -0.698 57.241 58.200 -0.434 0.000 0.858 706 S CB 1.987 64.403 63.200 -1.306 0.000 1.114 706 S HN 0.837 nan 8.310 nan 0.000 0.468 707 L N 1.580 122.739 121.223 -0.106 0.000 2.357 707 L HA 0.246 4.586 4.340 -0.001 0.000 0.211 707 L C 1.247 178.160 176.870 0.071 0.000 1.075 707 L CA 0.580 55.431 54.840 0.018 0.000 0.830 707 L CB -0.102 41.946 42.059 -0.019 0.000 0.996 707 L HN 0.763 nan 8.230 nan 0.000 0.467 708 D N -1.420 118.909 120.400 -0.118 0.000 2.398 708 D HA 0.116 4.756 4.640 -0.001 0.000 0.210 708 D C 1.441 177.464 176.300 -0.461 0.000 1.094 708 D CA 0.655 54.564 54.000 -0.152 0.000 0.839 708 D CB 0.581 41.301 40.800 -0.133 0.000 0.963 708 D HN 0.156 nan 8.370 nan 0.000 0.506 709 G N 0.423 108.635 108.800 -0.981 0.000 2.205 709 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.261 709 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.261 709 G C 0.981 175.564 174.900 -0.529 0.000 0.980 709 G CA 0.598 44.833 45.100 -1.442 0.000 0.632 709 G HN 0.450 nan 8.290 nan 0.000 0.533 710 E N -0.334 119.638 120.200 -0.380 0.000 2.306 710 E HA 0.125 4.474 4.350 -0.001 0.000 0.201 710 E C 0.439 177.009 176.600 -0.049 0.000 0.874 710 E CA -0.132 56.203 56.400 -0.109 0.000 0.972 710 E CB 0.259 29.904 29.700 -0.091 0.000 0.957 710 E HN 0.402 nan 8.360 nan 0.000 0.492 711 N N 0.940 119.504 118.700 -0.226 0.000 2.457 711 N HA 0.237 4.977 4.740 -0.001 0.000 0.250 711 N C -1.255 174.083 175.510 -0.286 0.000 0.982 711 N CA 0.011 52.980 53.050 -0.134 0.000 0.941 711 N CB 0.959 39.385 38.487 -0.102 0.000 1.120 711 N HN -0.079 nan 8.380 nan 0.000 0.505 712 F N 0.253 120.166 119.950 -0.062 0.000 2.458 712 F HA 0.372 4.899 4.527 -0.000 0.000 0.330 712 F C 0.867 176.641 175.800 -0.042 0.000 1.082 712 F CA -0.448 57.522 58.000 -0.051 0.000 0.995 712 F CB 1.854 40.816 39.000 -0.063 0.000 1.170 712 F HN 0.072 nan 8.300 nan 0.000 0.478 713 T N 1.730 116.357 114.554 0.123 0.000 2.809 713 T HA 0.138 4.487 4.350 -0.001 0.000 0.284 713 T C -0.618 174.109 174.700 0.045 0.000 0.992 713 T CA -0.757 61.376 62.100 0.055 0.000 0.957 713 T CB 1.176 70.052 68.868 0.012 0.000 0.942 713 T HN 0.529 nan 8.240 nan 0.000 0.439 714 E N 2.450 122.665 120.200 0.025 0.000 2.417 714 E HA 0.125 4.475 4.350 -0.001 0.000 0.261 714 E C 0.864 177.443 176.600 -0.035 0.000 1.000 714 E CA -0.134 56.264 56.400 -0.004 0.000 0.919 714 E CB 0.609 30.306 29.700 -0.004 0.000 0.955 714 E HN 0.558 nan 8.360 nan 0.000 0.455 715 V N 1.304 121.158 119.914 -0.100 0.000 3.612 715 V HA 0.381 4.501 4.120 -0.001 0.000 0.268 715 V C -0.021 176.017 176.094 -0.093 0.000 1.365 715 V CA 0.058 62.270 62.300 -0.147 0.000 1.044 715 V CB 0.389 32.006 31.823 -0.343 0.000 0.820 715 V HN 0.446 nan 8.190 nan 0.000 0.444 716 K N 0.132 120.504 120.400 -0.047 0.000 2.570 716 K HA 0.630 4.949 4.320 -0.001 0.000 0.256 716 K C -1.139 175.530 176.600 0.115 0.000 0.939 716 K CA 0.172 56.519 56.287 0.101 0.000 0.833 716 K CB 1.983 34.622 32.500 0.232 0.000 1.318 716 K HN 0.237 nan 8.250 nan 0.000 0.433 717 T N 1.404 115.967 114.554 0.016 0.000 2.893 717 T HA 0.930 5.280 4.350 -0.001 0.000 0.291 717 T C -0.746 173.708 174.700 -0.409 0.000 1.028 717 T CA -0.186 61.777 62.100 -0.229 0.000 0.995 717 T CB 1.717 70.492 68.868 -0.155 0.000 1.051 717 T HN 0.786 nan 8.240 nan 0.000 0.470 718 G N 0.871 109.093 108.800 -0.963 0.000 2.342 718 G HA2 0.564 4.523 3.960 -0.001 0.000 0.297 718 G HA3 0.564 4.523 3.960 -0.001 0.000 0.297 718 G C -0.792 173.781 174.900 -0.544 0.000 1.313 718 G CA -0.329 44.419 45.100 -0.587 0.000 0.830 718 G HN 0.879 nan 8.290 nan 0.000 0.506 719 T N -1.732 112.764 114.554 -0.096 0.000 2.952 719 T HA 0.832 5.181 4.350 -0.001 0.000 0.286 719 T C -0.279 174.551 174.700 0.217 0.000 1.024 719 T CA -0.696 61.430 62.100 0.043 0.000 1.029 719 T CB 1.672 70.556 68.868 0.026 0.000 1.094 719 T HN 0.607 nan 8.240 nan 0.000 0.515 720 L N 0.644 121.987 121.223 0.199 0.000 2.371 720 L HA 0.561 4.901 4.340 -0.001 0.000 0.262 720 L C -0.004 176.943 176.870 0.128 0.000 1.006 720 L CA -1.366 53.588 54.840 0.190 0.000 0.818 720 L CB 2.119 44.309 42.059 0.218 0.000 1.354 720 L HN 0.614 nan 8.230 nan 0.000 0.415 721 E N 0.773 121.038 120.200 0.109 0.000 2.373 721 E HA 0.037 4.387 4.350 -0.001 0.000 0.263 721 E C -0.874 175.769 176.600 0.071 0.000 1.073 721 E CA -0.207 56.239 56.400 0.077 0.000 0.894 721 E CB 1.057 30.795 29.700 0.063 0.000 1.008 721 E HN 0.381 nan 8.360 nan 0.000 0.420 722 D N 2.311 122.741 120.400 0.051 0.000 2.558 722 D HA 0.080 4.719 4.640 -0.001 0.000 0.221 722 D C -0.994 175.321 176.300 0.024 0.000 1.143 722 D CA -0.310 53.715 54.000 0.041 0.000 1.010 722 D CB -0.788 40.031 40.800 0.032 0.000 1.068 722 D HN 0.378 nan 8.370 nan 0.000 0.511 723 N N -0.341 118.372 118.700 0.022 0.000 3.020 723 N HA 0.429 5.168 4.740 -0.001 0.000 0.248 723 N C -0.410 175.088 175.510 -0.020 0.000 1.480 723 N CA -0.814 52.235 53.050 -0.002 0.000 0.874 723 N CB 0.763 39.250 38.487 0.000 0.000 1.433 723 N HN -0.106 nan 8.380 nan 0.000 0.530 724 A N -0.953 121.840 122.820 -0.045 0.000 2.278 724 A HA 0.634 4.954 4.320 -0.001 0.000 0.212 724 A C 0.757 178.279 177.584 -0.104 0.000 1.213 724 A CA 0.228 52.215 52.037 -0.083 0.000 0.840 724 A CB -1.150 17.799 19.000 -0.086 0.000 0.866 724 A HN 0.930 nan 8.150 nan 0.000 0.489 725 A N -0.021 122.755 122.820 -0.073 0.000 2.445 725 A HA 0.462 4.782 4.320 -0.001 0.000 0.242 725 A C 0.087 177.589 177.584 -0.138 0.000 1.075 725 A CA -0.279 51.712 52.037 -0.076 0.000 0.777 725 A CB -0.177 18.805 19.000 -0.030 0.000 1.013 725 A HN 0.264 nan 8.150 nan 0.000 0.493 726 I N 2.215 122.687 120.570 -0.163 0.000 2.618 726 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 726 I C 0.535 176.448 176.117 -0.340 0.000 1.146 726 I CA 0.840 61.966 61.300 -0.290 0.000 1.425 726 I CB 0.280 38.120 38.000 -0.268 0.000 1.383 726 I HN 0.441 nan 8.210 nan 0.000 0.562 727 K N 6.414 126.573 120.400 -0.402 0.000 2.208 727 K HA 0.583 4.902 4.320 -0.001 0.000 0.247 727 K C -1.034 175.218 176.600 -0.580 0.000 0.953 727 K CA -0.566 55.560 56.287 -0.267 0.000 0.837 727 K CB 1.479 34.001 32.500 0.038 0.000 1.131 727 K HN 0.195 nan 8.250 nan 0.000 0.431 728 F N 1.065 121.042 119.950 0.044 0.000 2.520 728 F HA 0.518 5.044 4.527 -0.001 0.000 0.322 728 F C 0.196 175.999 175.800 0.005 0.000 1.103 728 F CA -0.891 57.123 58.000 0.022 0.000 0.926 728 F CB 1.302 40.299 39.000 -0.006 0.000 1.154 728 F HN 0.170 nan 8.300 nan 0.000 0.453 729 I N 2.484 123.149 120.570 0.157 0.000 2.389 729 I HA 0.355 4.524 4.170 -0.001 0.000 0.288 729 I C -0.808 175.383 176.117 0.124 0.000 0.999 729 I CA -0.376 60.980 61.300 0.094 0.000 1.129 729 I CB 1.681 39.606 38.000 -0.126 0.000 1.288 729 I HN 0.597 nan 8.210 nan 0.000 0.444 730 E N 6.437 126.699 120.200 0.104 0.000 2.238 730 E HA 0.733 5.082 4.350 -0.001 0.000 0.267 730 E C -1.376 175.236 176.600 0.021 0.000 0.887 730 E CA -0.669 55.650 56.400 -0.135 0.000 0.769 730 E CB 2.457 32.102 29.700 -0.091 0.000 1.187 730 E HN 0.417 nan 8.360 nan 0.000 0.416 731 F N -1.803 118.198 119.950 0.084 0.000 2.745 731 F HA 0.442 4.968 4.527 -0.001 0.000 0.316 731 F C -0.686 175.153 175.800 0.065 0.000 1.155 731 F CA -1.509 56.539 58.000 0.080 0.000 0.937 731 F CB 0.426 39.481 39.000 0.093 0.000 1.361 731 F HN 0.083 nan 8.300 nan 0.000 0.472 732 D N 1.032 121.612 120.400 0.299 0.000 2.414 732 D HA 0.126 4.766 4.640 -0.001 0.000 0.242 732 D C -0.150 176.292 176.300 0.238 0.000 1.129 732 D CA 0.254 54.364 54.000 0.183 0.000 0.885 732 D CB 1.207 42.097 40.800 0.150 0.000 1.198 732 D HN 0.572 nan 8.370 nan 0.000 0.437 733 S N 0.438 116.216 115.700 0.129 0.000 2.702 733 S HA 0.135 4.605 4.470 -0.001 0.000 0.314 733 S C -0.019 174.682 174.600 0.168 0.000 1.244 733 S CA -0.106 58.172 58.200 0.131 0.000 1.058 733 S CB 0.321 63.566 63.200 0.075 0.000 0.783 733 S HN 0.316 nan 8.310 nan 0.000 0.503 734 V N 4.312 124.349 119.914 0.203 0.000 2.932 734 V HA 0.294 4.414 4.120 -0.001 0.000 0.307 734 V C -1.368 174.813 176.094 0.145 0.000 1.147 734 V CA -1.061 61.337 62.300 0.163 0.000 0.951 734 V CB 2.321 34.244 31.823 0.166 0.000 1.031 734 V HN 0.775 nan 8.190 nan 0.000 0.426 735 D N 4.432 124.890 120.400 0.095 0.000 2.390 735 D HA 0.627 5.266 4.640 -0.001 0.000 0.249 735 D C 0.042 176.392 176.300 0.082 0.000 1.144 735 D CA 0.809 54.857 54.000 0.080 0.000 0.880 735 D CB 1.646 42.471 40.800 0.041 0.000 1.182 735 D HN 0.967 nan 8.370 nan 0.000 0.451 736 A N 2.498 125.379 122.820 0.103 0.000 2.486 736 A HA 0.351 4.671 4.320 -0.001 0.000 0.300 736 A C 0.590 178.226 177.584 0.087 0.000 1.048 736 A CA -0.698 51.397 52.037 0.097 0.000 0.696 736 A CB 1.844 20.920 19.000 0.126 0.000 1.278 736 A HN 0.451 nan 8.150 nan 0.000 0.405 737 K N 0.057 120.491 120.400 0.056 0.000 2.335 737 K HA 0.213 4.533 4.320 -0.001 0.000 0.195 737 K C -0.957 175.467 176.600 -0.295 0.000 1.058 737 K CA 0.813 57.048 56.287 -0.088 0.000 0.988 737 K CB 0.207 32.631 32.500 -0.128 0.000 0.880 737 K HN 0.717 nan 8.250 nan 0.000 0.513 738 Y N -0.053 120.265 120.300 0.030 0.000 2.425 738 Y HA 0.381 4.931 4.550 -0.001 0.000 0.344 738 Y C -0.766 175.233 175.900 0.166 0.000 0.969 738 Y CA -1.197 56.962 58.100 0.097 0.000 1.052 738 Y CB 2.201 40.722 38.460 0.100 0.000 1.215 738 Y HN -0.390 nan 8.280 nan 0.000 0.451 739 V N 3.989 124.088 119.914 0.309 0.000 2.443 739 V HA 0.488 4.608 4.120 -0.001 0.000 0.293 739 V C -0.526 175.693 176.094 0.208 0.000 1.021 739 V CA -0.983 61.463 62.300 0.242 0.000 0.848 739 V CB 1.617 33.529 31.823 0.148 0.000 0.998 739 V HN 0.728 nan 8.190 nan 0.000 0.424 740 R N 3.801 124.404 120.500 0.172 0.000 2.393 740 R HA 0.683 5.022 4.340 -0.001 0.000 0.310 740 R C -1.399 174.895 176.300 -0.010 0.000 0.968 740 R CA -0.776 55.314 56.100 -0.015 0.000 0.867 740 R CB 1.477 31.562 30.300 -0.359 0.000 1.124 740 R HN 0.586 nan 8.270 nan 0.000 0.450 741 L N 4.707 125.931 121.223 0.002 0.000 2.295 741 L HA 0.364 4.703 4.340 -0.001 0.000 0.281 741 L C -1.189 175.724 176.870 0.072 0.000 1.018 741 L CA -0.153 54.707 54.840 0.034 0.000 0.841 741 L CB 1.388 43.455 42.059 0.013 0.000 1.218 741 L HN 0.611 nan 8.230 nan 0.000 0.424 742 D N 4.323 124.769 120.400 0.076 0.000 2.249 742 D HA 0.199 4.839 4.640 -0.001 0.000 0.246 742 D C -0.478 175.904 176.300 0.137 0.000 1.114 742 D CA -0.124 53.940 54.000 0.108 0.000 0.854 742 D CB 2.298 43.116 40.800 0.031 0.000 1.132 742 D HN 0.240 nan 8.370 nan 0.000 0.461 743 V N 3.167 123.191 119.914 0.183 0.000 2.372 743 V HA 0.038 4.158 4.120 -0.001 0.000 0.261 743 V C 1.718 177.893 176.094 0.135 0.000 1.055 743 V CA -0.034 62.368 62.300 0.171 0.000 0.930 743 V CB 0.712 32.676 31.823 0.236 0.000 1.031 743 V HN 0.673 nan 8.190 nan 0.000 0.479 744 T N -0.208 114.394 114.554 0.080 0.000 3.051 744 T HA 0.115 4.464 4.350 -0.001 0.000 0.255 744 T C 0.329 175.053 174.700 0.041 0.000 1.085 744 T CA 0.283 62.408 62.100 0.041 0.000 1.109 744 T CB 0.277 69.140 68.868 -0.009 0.000 0.921 744 T HN 0.543 nan 8.240 nan 0.000 0.488 745 D N 0.520 120.951 120.400 0.051 0.000 2.859 745 D HA 0.554 5.194 4.640 -0.001 0.000 0.223 745 D C -1.459 174.874 176.300 0.054 0.000 1.218 745 D CA -0.333 53.692 54.000 0.043 0.000 0.850 745 D CB 2.382 43.195 40.800 0.022 0.000 1.656 745 D HN 0.347 nan 8.370 nan 0.000 0.484 746 S N 0.551 116.279 115.700 0.047 0.000 2.550 746 S HA 0.757 5.226 4.470 -0.001 0.000 0.270 746 S C -0.572 174.047 174.600 0.031 0.000 1.145 746 S CA -0.638 57.585 58.200 0.038 0.000 0.852 746 S CB 0.938 64.153 63.200 0.025 0.000 1.119 746 S HN 0.630 nan 8.310 nan 0.000 0.465 747 V N -0.774 119.161 119.914 0.035 0.000 3.267 747 V HA 1.022 5.142 4.120 -0.001 0.000 0.317 747 V C 0.082 176.214 176.094 0.063 0.000 1.131 747 V CA -0.374 61.949 62.300 0.037 0.000 1.031 747 V CB 1.207 33.047 31.823 0.028 0.000 1.159 747 V HN 1.367 nan 8.190 nan 0.000 0.454 748 S N -0.785 114.953 115.700 0.064 0.000 2.552 748 S HA 0.389 4.859 4.470 -0.001 0.000 0.272 748 S C -0.348 174.278 174.600 0.043 0.000 1.150 748 S CA 0.154 58.416 58.200 0.103 0.000 0.849 748 S CB 1.805 65.136 63.200 0.219 0.000 1.113 748 S HN 1.207 nan 8.310 nan 0.000 0.458 749 D N 1.708 122.114 120.400 0.009 0.000 2.349 749 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 749 D C 0.289 176.591 176.300 0.003 0.000 1.029 749 D CA 0.488 54.480 54.000 -0.013 0.000 0.879 749 D CB -0.062 40.709 40.800 -0.049 0.000 0.906 749 D HN 0.526 nan 8.370 nan 0.000 0.528 750 Q N -0.169 119.655 119.800 0.041 0.000 2.235 750 Q HA 0.597 4.937 4.340 -0.001 0.000 0.250 750 Q C 0.923 176.949 176.000 0.042 0.000 0.909 750 Q CA -0.361 55.472 55.803 0.051 0.000 0.910 750 Q CB 1.908 30.712 28.738 0.110 0.000 1.223 750 Q HN 0.112 nan 8.270 nan 0.000 0.432 751 A N 3.011 125.846 122.820 0.025 0.000 1.908 751 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 751 A C 0.961 178.552 177.584 0.012 0.000 1.181 751 A CA 1.511 53.557 52.037 0.014 0.000 0.627 751 A CB -0.089 18.916 19.000 0.009 0.000 0.818 751 A HN 0.737 nan 8.150 nan 0.000 0.445 752 N N -0.617 118.091 118.700 0.014 0.000 2.328 752 N HA 0.144 4.884 4.740 -0.001 0.000 0.247 752 N C 0.938 176.434 175.510 -0.022 0.000 1.165 752 N CA 0.725 53.774 53.050 -0.003 0.000 0.873 752 N CB 0.616 39.101 38.487 -0.003 0.000 1.125 752 N HN 0.411 nan 8.380 nan 0.000 0.513 753 G N 0.022 108.819 108.800 -0.005 0.000 3.189 753 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.225 753 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.225 753 G C 0.735 175.573 174.900 -0.104 0.000 1.159 753 G CA -0.290 44.777 45.100 -0.055 0.000 0.763 753 G HN 0.080 nan 8.290 nan 0.000 0.549 754 R N 0.710 121.178 120.500 -0.053 0.000 2.480 754 R HA 0.221 4.560 4.340 -0.001 0.000 0.303 754 R C 1.453 177.714 176.300 -0.066 0.000 0.985 754 R CA 1.241 57.318 56.100 -0.039 0.000 1.051 754 R CB -0.034 30.254 30.300 -0.019 0.000 0.935 754 R HN 0.371 nan 8.270 nan 0.000 0.410 755 G N 3.716 112.492 108.800 -0.040 0.000 2.205 755 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.261 755 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.261 755 G C 0.959 175.870 174.900 0.018 0.000 0.980 755 G CA 0.579 45.684 45.100 0.008 0.000 0.632 755 G HN 0.663 nan 8.290 nan 0.000 0.533 756 K N -0.840 119.415 120.400 -0.241 0.000 2.155 756 K HA 0.211 4.530 4.320 -0.001 0.000 0.203 756 K C 0.513 176.851 176.600 -0.435 0.000 1.052 756 K CA 0.821 56.812 56.287 -0.494 0.000 0.948 756 K CB -0.023 31.774 32.500 -1.170 0.000 0.728 756 K HN 0.465 nan 8.250 nan 0.000 0.448 757 F N -0.535 119.415 119.950 -0.001 0.000 2.598 757 F HA 0.561 5.088 4.527 -0.000 0.000 0.327 757 F C -0.336 175.094 175.800 -0.615 0.000 1.057 757 F CA -1.491 56.369 58.000 -0.234 0.000 0.957 757 F CB 1.780 40.721 39.000 -0.097 0.000 1.278 757 F HN -0.271 nan 8.300 nan 0.000 0.484 758 A N 1.000 123.452 122.820 -0.613 0.000 2.427 758 A HA 0.778 5.098 4.320 -0.001 0.000 0.298 758 A C -0.824 176.235 177.584 -0.874 0.000 1.036 758 A CA -0.610 51.054 52.037 -0.621 0.000 0.701 758 A CB 1.277 19.962 19.000 -0.524 0.000 1.250 758 A HN 0.783 nan 8.150 nan 0.000 0.412 759 T N -1.197 113.064 114.554 -0.490 0.000 2.896 759 T HA 0.911 5.260 4.350 -0.001 0.000 0.297 759 T C -0.547 174.267 174.700 0.189 0.000 1.108 759 T CA -0.284 61.596 62.100 -0.366 0.000 1.004 759 T CB 1.926 70.509 68.868 -0.475 0.000 1.159 759 T HN 2.220 nan 8.240 nan 0.000 0.499 760 A N 0.358 123.417 122.820 0.398 0.000 2.485 760 A HA 0.806 5.125 4.320 -0.001 0.000 0.285 760 A C 0.856 178.677 177.584 0.396 0.000 1.045 760 A CA -0.317 52.028 52.037 0.514 0.000 0.792 760 A CB 0.760 20.185 19.000 0.709 0.000 1.307 760 A HN 1.448 nan 8.150 nan 0.000 0.406 761 A N 1.538 124.480 122.820 0.204 0.000 1.902 761 A HA 0.246 4.565 4.320 -0.001 0.000 0.217 761 A C 0.829 178.513 177.584 0.168 0.000 1.181 761 A CA 1.984 54.143 52.037 0.202 0.000 0.623 761 A CB -0.019 19.025 19.000 0.073 0.000 0.818 761 A HN 0.884 nan 8.150 nan 0.000 0.443 762 E N -1.404 118.864 120.200 0.113 0.000 2.354 762 E HA 0.507 4.857 4.350 -0.001 0.000 0.283 762 E C -2.110 174.576 176.600 0.142 0.000 0.938 762 E CA -0.532 55.934 56.400 0.110 0.000 0.777 762 E CB 2.163 31.893 29.700 0.050 0.000 1.222 762 E HN -0.012 nan 8.360 nan 0.000 0.423 763 V N 3.744 123.744 119.914 0.143 0.000 2.487 763 V HA 0.547 4.666 4.120 -0.001 0.000 0.298 763 V C -0.348 175.782 176.094 0.060 0.000 1.028 763 V CA -0.803 61.575 62.300 0.130 0.000 0.860 763 V CB 1.716 33.614 31.823 0.125 0.000 0.991 763 V HN 0.612 nan 8.190 nan 0.000 0.427 764 N N 1.941 120.670 118.700 0.049 0.000 2.455 764 N HA 0.751 5.490 4.740 -0.001 0.000 0.278 764 N C -1.190 174.257 175.510 -0.105 0.000 1.291 764 N CA -0.367 52.657 53.050 -0.043 0.000 0.780 764 N CB 2.554 41.020 38.487 -0.034 0.000 1.520 764 N HN 0.582 nan 8.380 nan 0.000 0.486 765 V N -0.681 119.055 119.914 -0.296 0.000 2.769 765 V HA 0.746 4.866 4.120 -0.001 0.000 0.312 765 V C -0.915 174.793 176.094 -0.643 0.000 1.061 765 V CA -0.452 61.688 62.300 -0.266 0.000 0.931 765 V CB 1.891 33.668 31.823 -0.076 0.000 1.010 765 V HN 0.691 nan 8.190 nan 0.000 0.433 766 H N 1.905 120.978 119.070 0.004 0.000 2.928 766 H HA 0.828 5.384 4.556 -0.001 0.000 0.371 766 H C -0.037 175.267 175.328 -0.039 0.000 1.186 766 H CA -0.108 55.921 56.048 -0.033 0.000 1.134 766 H CB 2.547 32.293 29.762 -0.026 0.000 1.824 766 H HN 1.136 nan 8.280 nan 0.000 0.554 767 G N 0.000 108.852 108.800 0.087 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 45.131 45.100 0.052 0.000 0.502 767 G HN 0.000 nan 8.290 nan 0.000 0.925