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 2z2m_1_F DATA FIRST_RESID 626 DATA SEQUENCE ALEQVSQQSP YPMPSVKDIS PGDLAEELRR NLVQPIVVGT GTKIKNSSAE DATA SEQUENCE EGKNLAPNQQ VLILSDKAEE VPDMYGWTKE TAETLAKWLN IELEFQGSGS DATA SEQUENCE TVQKQDVRAN TAIKDIKKIT LTLGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 626 A HA 0.000 nan 4.320 nan 0.000 0.244 626 A C 0.000 177.583 177.584 -0.002 0.000 1.274 626 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 626 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 627 L N 0.852 122.074 121.223 -0.002 0.000 3.168 627 L HA 0.302 4.642 4.340 0.000 0.000 0.277 627 L C 0.964 177.834 176.870 -0.001 0.000 1.308 627 L CA -0.234 54.605 54.840 -0.002 0.000 0.976 627 L CB 0.633 42.690 42.059 -0.002 0.000 1.383 627 L HN 0.226 nan 8.230 nan 0.000 0.572 628 E N 0.381 120.580 120.200 -0.001 0.000 2.204 628 E HA -0.242 4.109 4.350 0.000 0.000 0.195 628 E C 2.098 178.698 176.600 -0.000 0.000 0.990 628 E CA 0.959 57.359 56.400 -0.000 0.000 0.821 628 E CB -0.009 29.690 29.700 -0.000 0.000 0.750 628 E HN 0.493 nan 8.360 nan 0.000 0.477 629 Q N 0.718 120.518 119.800 -0.000 0.000 2.378 629 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 629 Q C 0.428 176.428 176.000 0.000 0.000 0.954 629 Q CA 0.653 56.456 55.803 0.000 0.000 0.901 629 Q CB -0.007 28.732 28.738 0.000 0.000 0.981 629 Q HN 0.183 nan 8.270 nan 0.000 0.483 630 V N 3.876 123.790 119.914 0.000 0.000 2.299 630 V HA 0.062 4.182 4.120 0.000 0.000 0.255 630 V C 1.194 177.288 176.094 0.001 0.000 1.100 630 V CA 0.448 62.748 62.300 0.001 0.000 0.938 630 V CB 0.462 32.285 31.823 0.001 0.000 1.139 630 V HN 0.398 nan 8.190 nan 0.000 0.490 631 S N 2.216 117.916 115.700 0.001 0.000 2.593 631 S HA 0.107 4.577 4.470 0.000 0.000 0.217 631 S C 0.635 175.236 174.600 0.002 0.000 0.966 631 S CA -0.170 58.031 58.200 0.001 0.000 0.914 631 S CB 0.023 63.223 63.200 0.001 0.000 0.776 631 S HN 0.640 nan 8.310 nan 0.000 0.523 632 Q N 1.905 121.707 119.800 0.003 0.000 2.261 632 Q HA 0.369 4.710 4.340 0.000 0.000 0.252 632 Q C -0.783 175.221 176.000 0.006 0.000 0.915 632 Q CA -0.008 55.798 55.803 0.005 0.000 0.915 632 Q CB 0.899 29.640 28.738 0.005 0.000 1.204 632 Q HN 0.450 nan 8.270 nan 0.000 0.421 633 Q N 1.457 121.263 119.800 0.009 0.000 2.290 633 Q HA 0.426 4.766 4.340 0.000 0.000 0.259 633 Q C -0.734 175.278 176.000 0.019 0.000 0.941 633 Q CA -0.574 55.237 55.803 0.013 0.000 0.912 633 Q CB 1.652 30.398 28.738 0.013 0.000 1.244 633 Q HN 0.637 nan 8.270 nan 0.000 0.441 634 S N 4.206 119.920 115.700 0.023 0.000 2.549 634 S HA 0.200 4.670 4.470 0.000 0.000 0.283 634 S C -1.849 172.785 174.600 0.056 0.000 1.320 634 S CA -0.979 57.242 58.200 0.034 0.000 1.058 634 S CB -0.062 63.157 63.200 0.032 0.000 0.882 634 S HN 0.451 nan 8.310 nan 0.000 0.498 635 P HA 0.233 nan 4.420 nan 0.000 0.274 635 P C -1.263 176.125 177.300 0.146 0.000 1.231 635 P CA -0.300 62.844 63.100 0.074 0.000 0.790 635 P CB 0.307 32.030 31.700 0.038 0.000 0.951 636 Y N 3.157 123.455 120.300 -0.003 0.000 2.332 636 Y HA 0.389 4.939 4.550 0.000 0.000 0.325 636 Y C -2.836 173.062 175.900 -0.003 0.000 1.054 636 Y CA -2.703 55.395 58.100 -0.003 0.000 1.119 636 Y CB 1.903 40.361 38.460 -0.004 0.000 1.168 636 Y HN 0.239 nan 8.280 nan 0.000 0.439 637 P HA 0.191 nan 4.420 nan 0.000 0.279 637 P C -0.542 176.355 177.300 -0.672 0.000 1.239 637 P CA -0.471 62.364 63.100 -0.443 0.000 0.789 637 P CB 1.232 32.773 31.700 -0.265 0.000 0.933 638 M N 5.604 124.990 119.600 -0.358 0.000 2.268 638 M HA 0.265 4.745 4.480 0.000 0.000 0.349 638 M C -2.410 173.777 176.300 -0.188 0.000 1.485 638 M CA -1.687 53.467 55.300 -0.244 0.000 1.094 638 M CB -0.339 32.200 32.600 -0.102 0.000 1.843 638 M HN 0.164 nan 8.290 nan 0.000 0.460 639 P HA 0.119 nan 4.420 nan 0.000 0.274 639 P C -1.035 176.236 177.300 -0.048 0.000 1.260 639 P CA -0.506 62.548 63.100 -0.077 0.000 0.793 639 P CB 0.479 32.168 31.700 -0.017 0.000 1.048 640 S N -0.373 115.307 115.700 -0.034 0.000 2.562 640 S HA 0.099 4.570 4.470 0.000 0.000 0.281 640 S C 1.004 175.591 174.600 -0.021 0.000 1.333 640 S CA -0.556 57.627 58.200 -0.028 0.000 1.052 640 S CB -0.333 62.853 63.200 -0.023 0.000 0.884 640 S HN 0.282 nan 8.310 nan 0.000 0.506 641 V N 1.930 121.829 119.914 -0.025 0.000 3.596 641 V HA 0.415 4.535 4.120 0.000 0.000 0.289 641 V C 0.334 176.412 176.094 -0.027 0.000 1.336 641 V CA 0.011 62.295 62.300 -0.026 0.000 1.137 641 V CB -1.062 30.738 31.823 -0.037 0.000 0.966 641 V HN 0.623 nan 8.190 nan 0.000 0.428 642 K N 1.009 121.394 120.400 -0.024 0.000 2.159 642 K HA 0.418 4.739 4.320 0.000 0.000 0.266 642 K C -0.119 176.471 176.600 -0.016 0.000 0.975 642 K CA -0.328 55.945 56.287 -0.022 0.000 0.865 642 K CB 1.025 33.511 32.500 -0.022 0.000 1.087 642 K HN 0.106 nan 8.250 nan 0.000 0.446 643 D N 0.912 121.303 120.400 -0.015 0.000 3.041 643 D HA -0.209 4.431 4.640 0.000 0.000 0.220 643 D C -0.647 175.648 176.300 -0.007 0.000 1.157 643 D CA 1.110 55.104 54.000 -0.011 0.000 0.876 643 D CB -0.895 39.900 40.800 -0.009 0.000 1.107 643 D HN 0.493 nan 8.370 nan 0.000 0.422 644 I N 0.304 120.869 120.570 -0.008 0.000 2.607 644 I HA 0.218 4.388 4.170 0.000 0.000 0.290 644 I C 0.094 176.209 176.117 -0.004 0.000 1.129 644 I CA -0.524 60.774 61.300 -0.003 0.000 1.042 644 I CB 1.580 39.580 38.000 -0.000 0.000 1.242 644 I HN -0.012 nan 8.210 nan 0.000 0.421 645 S N 6.360 122.060 115.700 -0.001 0.000 2.593 645 S HA 0.375 4.845 4.470 0.000 0.000 0.269 645 S C -2.040 172.562 174.600 0.003 0.000 1.334 645 S CA -0.758 57.442 58.200 -0.000 0.000 1.015 645 S CB 0.997 64.198 63.200 0.003 0.000 0.912 645 S HN 0.509 nan 8.310 nan 0.000 0.541 646 P HA -0.022 nan 4.420 nan 0.000 0.215 646 P C 1.784 179.092 177.300 0.014 0.000 1.157 646 P CA 1.746 64.850 63.100 0.007 0.000 0.874 646 P CB -0.525 31.180 31.700 0.010 0.000 0.790 647 G N -0.054 108.755 108.800 0.015 0.000 2.491 647 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 647 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 647 G C 1.273 176.182 174.900 0.015 0.000 1.180 647 G CA 1.245 46.355 45.100 0.016 0.000 0.774 647 G HN 0.176 nan 8.290 nan 0.000 0.562 648 D N -0.171 120.236 120.400 0.013 0.000 2.144 648 D HA -0.082 4.558 4.640 0.000 0.000 0.199 648 D C 2.352 178.663 176.300 0.019 0.000 0.984 648 D CA 0.506 54.515 54.000 0.014 0.000 0.834 648 D CB -0.290 40.516 40.800 0.011 0.000 0.955 648 D HN 0.235 nan 8.370 nan 0.000 0.465 649 L N 0.628 121.863 121.223 0.019 0.000 2.056 649 L HA 0.003 4.343 4.340 0.000 0.000 0.207 649 L C 2.073 178.963 176.870 0.032 0.000 1.078 649 L CA 1.628 56.485 54.840 0.028 0.000 0.749 649 L CB -0.818 41.253 42.059 0.021 0.000 0.901 649 L HN -0.020 nan 8.230 nan 0.000 0.433 650 A N -0.775 122.059 122.820 0.024 0.000 1.908 650 A HA -0.298 4.022 4.320 0.000 0.000 0.218 650 A C 2.336 179.930 177.584 0.017 0.000 1.181 650 A CA 1.982 54.032 52.037 0.021 0.000 0.627 650 A CB -0.795 18.217 19.000 0.020 0.000 0.818 650 A HN 0.617 nan 8.150 nan 0.000 0.445 651 E N -0.705 119.505 120.200 0.016 0.000 2.077 651 E HA -0.267 4.083 4.350 0.000 0.000 0.193 651 E C 2.011 178.616 176.600 0.008 0.000 0.989 651 E CA 1.495 57.901 56.400 0.010 0.000 0.800 651 E CB -0.096 29.610 29.700 0.011 0.000 0.746 651 E HN 0.609 nan 8.360 nan 0.000 0.452 652 E N 0.539 120.752 120.200 0.023 0.000 2.072 652 E HA -0.146 4.204 4.350 0.000 0.000 0.191 652 E C 2.076 178.694 176.600 0.030 0.000 0.985 652 E CA 1.029 57.450 56.400 0.036 0.000 0.801 652 E CB -0.238 29.500 29.700 0.065 0.000 0.750 652 E HN 0.314 nan 8.360 nan 0.000 0.452 653 L N -0.004 121.246 121.223 0.043 0.000 2.083 653 L HA -0.106 4.235 4.340 0.000 0.000 0.209 653 L C 2.644 179.476 176.870 -0.064 0.000 1.083 653 L CA 1.273 56.131 54.840 0.029 0.000 0.752 653 L CB -0.339 41.761 42.059 0.068 0.000 0.899 653 L HN 0.078 nan 8.230 nan 0.000 0.433 654 R N -0.235 120.241 120.500 -0.039 0.000 2.148 654 R HA -0.097 4.243 4.340 0.000 0.000 0.227 654 R C 2.295 178.549 176.300 -0.076 0.000 1.103 654 R CA 0.785 56.855 56.100 -0.050 0.000 0.983 654 R CB -0.233 30.053 30.300 -0.023 0.000 0.874 654 R HN 0.358 nan 8.270 nan 0.000 0.451 655 R N 0.264 120.716 120.500 -0.079 0.000 2.193 655 R HA -0.012 4.328 4.340 0.000 0.000 0.229 655 R C 0.851 177.053 176.300 -0.162 0.000 1.110 655 R CA 0.769 56.815 56.100 -0.090 0.000 0.988 655 R CB 0.023 30.288 30.300 -0.058 0.000 0.871 655 R HN 0.243 nan 8.270 nan 0.000 0.458 656 N N 0.356 118.887 118.700 -0.281 0.000 2.275 656 N HA 0.133 4.873 4.740 0.000 0.000 0.236 656 N C -0.147 175.142 175.510 -0.369 0.000 1.154 656 N CA 0.049 52.811 53.050 -0.480 0.000 0.866 656 N CB 0.932 38.697 38.487 -1.204 0.000 1.093 656 N HN 0.074 nan 8.380 nan 0.000 0.515 657 L N -0.556 120.545 121.223 -0.203 0.000 4.291 657 L HA -0.209 4.131 4.340 0.000 0.000 0.413 657 L C -0.340 176.473 176.870 -0.096 0.000 1.162 657 L CA 0.170 54.937 54.840 -0.121 0.000 0.961 657 L CB -1.913 40.087 42.059 -0.097 0.000 2.095 657 L HN -0.088 nan 8.230 nan 0.000 0.838 658 V N -0.016 119.834 119.914 -0.107 0.000 2.743 658 V HA 0.235 4.355 4.120 0.000 0.000 0.301 658 V C 0.736 176.816 176.094 -0.024 0.000 1.057 658 V CA -0.171 62.108 62.300 -0.036 0.000 1.006 658 V CB 1.709 33.545 31.823 0.022 0.000 1.024 658 V HN 0.185 nan 8.190 nan 0.000 0.473 659 Q N 4.164 123.955 119.800 -0.015 0.000 2.571 659 Q HA 0.318 4.658 4.340 0.000 0.000 0.243 659 Q C -2.584 173.398 176.000 -0.031 0.000 1.055 659 Q CA -1.688 54.104 55.803 -0.019 0.000 0.815 659 Q CB 1.599 30.325 28.738 -0.020 0.000 1.151 659 Q HN 0.505 nan 8.270 nan 0.000 0.519 660 P HA 0.246 nan 4.420 nan 0.000 0.285 660 P C -0.549 176.731 177.300 -0.033 0.000 1.259 660 P CA -0.150 62.938 63.100 -0.019 0.000 0.794 660 P CB 1.174 32.877 31.700 0.006 0.000 0.940 661 I N 3.214 123.742 120.570 -0.070 0.000 2.382 661 I HA 0.214 4.384 4.170 0.000 0.000 0.285 661 I C -0.060 176.050 176.117 -0.011 0.000 1.007 661 I CA -1.057 60.197 61.300 -0.076 0.000 1.142 661 I CB 1.910 39.729 38.000 -0.300 0.000 1.289 661 I HN -0.017 nan 8.210 nan 0.000 0.453 662 V N 7.497 127.438 119.914 0.045 0.000 2.406 662 V HA 0.222 4.342 4.120 0.000 0.000 0.272 662 V C 0.216 176.375 176.094 0.109 0.000 1.043 662 V CA -0.515 61.823 62.300 0.063 0.000 0.915 662 V CB 1.526 33.381 31.823 0.052 0.000 0.988 662 V HN 0.367 nan 8.190 nan 0.000 0.466 663 V N 5.601 125.587 119.914 0.121 0.000 2.383 663 V HA 0.842 4.962 4.120 0.000 0.000 0.275 663 V C 0.797 176.958 176.094 0.112 0.000 1.036 663 V CA 0.617 63.016 62.300 0.164 0.000 0.889 663 V CB 0.428 32.383 31.823 0.221 0.000 0.985 663 V HN 1.286 nan 8.190 nan 0.000 0.459 664 G N 4.580 113.442 108.800 0.104 0.000 2.760 664 G HA2 -0.148 3.812 3.960 0.000 0.000 0.246 664 G HA3 -0.148 3.812 3.960 0.000 0.000 0.246 664 G C 0.270 175.202 174.900 0.053 0.000 1.359 664 G CA -0.034 45.109 45.100 0.071 0.000 0.861 664 G HN 1.439 nan 8.290 nan 0.000 0.541 665 T N -1.729 112.848 114.554 0.039 0.000 3.215 665 T HA 0.604 4.955 4.350 0.000 0.000 0.271 665 T C 1.149 175.861 174.700 0.020 0.000 1.012 665 T CA 1.050 63.168 62.100 0.029 0.000 0.899 665 T CB 0.356 69.240 68.868 0.026 0.000 1.089 665 T HN 1.968 nan 8.240 nan 0.000 0.552 666 G N 0.150 108.960 108.800 0.017 0.000 2.527 666 G HA2 0.348 4.308 3.960 0.000 0.000 0.248 666 G HA3 0.348 4.308 3.960 0.000 0.000 0.248 666 G C 0.756 175.659 174.900 0.004 0.000 1.231 666 G CA -0.155 44.950 45.100 0.007 0.000 0.838 666 G HN 0.255 nan 8.290 nan 0.000 0.570 667 T N -0.001 114.553 114.554 0.000 0.000 3.088 667 T HA 0.158 4.508 4.350 0.000 0.000 0.259 667 T C 0.959 175.655 174.700 -0.006 0.000 1.122 667 T CA 0.870 62.970 62.100 -0.001 0.000 1.095 667 T CB -0.295 68.572 68.868 -0.001 0.000 0.930 667 T HN 0.452 nan 8.240 nan 0.000 0.508 668 K N 0.310 120.702 120.400 -0.012 0.000 2.400 668 K HA 0.576 4.896 4.320 0.000 0.000 0.246 668 K C -1.177 175.404 176.600 -0.031 0.000 0.995 668 K CA -0.905 55.370 56.287 -0.020 0.000 0.840 668 K CB 2.182 34.669 32.500 -0.023 0.000 1.293 668 K HN 0.055 nan 8.250 nan 0.000 0.445 669 I N 2.040 122.585 120.570 -0.041 0.000 2.321 669 I HA 0.162 4.332 4.170 0.000 0.000 0.291 669 I C 1.160 177.222 176.117 -0.091 0.000 0.998 669 I CA -0.176 61.087 61.300 -0.062 0.000 1.227 669 I CB 1.396 39.364 38.000 -0.054 0.000 1.368 669 I HN 0.649 nan 8.210 nan 0.000 0.466 670 K N 4.880 125.203 120.400 -0.128 0.000 2.202 670 K HA 0.151 4.471 4.320 0.000 0.000 0.201 670 K C 0.602 177.049 176.600 -0.255 0.000 1.051 670 K CA 0.685 56.872 56.287 -0.167 0.000 0.977 670 K CB 0.482 32.882 32.500 -0.167 0.000 0.792 670 K HN 0.695 nan 8.250 nan 0.000 0.469 671 N N -0.977 117.513 118.700 -0.350 0.000 3.020 671 N HA 0.085 4.825 4.740 0.000 0.000 0.248 671 N C -2.061 173.217 175.510 -0.387 0.000 1.480 671 N CA -0.389 52.376 53.050 -0.474 0.000 0.874 671 N CB 2.149 40.084 38.487 -0.921 0.000 1.433 671 N HN 0.027 nan 8.380 nan 0.000 0.530 672 S N -0.862 114.697 115.700 -0.234 0.000 2.564 672 S HA 0.295 4.765 4.470 0.000 0.000 0.274 672 S C 0.635 175.415 174.600 0.300 0.000 1.124 672 S CA -0.234 57.981 58.200 0.025 0.000 0.869 672 S CB 1.211 64.420 63.200 0.015 0.000 1.105 672 S HN 0.585 nan 8.310 nan 0.000 0.472 673 S N 1.865 117.794 115.700 0.382 0.000 2.607 673 S HA 0.441 4.911 4.470 0.000 0.000 0.224 673 S C 0.505 175.191 174.600 0.144 0.000 0.969 673 S CA 0.291 58.668 58.200 0.295 0.000 0.927 673 S CB -0.307 62.961 63.200 0.112 0.000 0.772 673 S HN 1.302 nan 8.310 nan 0.000 0.533 674 A N 1.539 124.425 122.820 0.111 0.000 2.427 674 A HA 0.587 4.907 4.320 0.000 0.000 0.298 674 A C -0.437 177.170 177.584 0.038 0.000 1.036 674 A CA -1.042 51.030 52.037 0.057 0.000 0.701 674 A CB 1.068 20.088 19.000 0.034 0.000 1.250 674 A HN 0.548 nan 8.150 nan 0.000 0.412 675 E N 2.022 122.237 120.200 0.025 0.000 2.373 675 E HA 0.303 4.653 4.350 0.000 0.000 0.263 675 E C 0.008 176.599 176.600 -0.016 0.000 1.073 675 E CA -0.655 55.749 56.400 0.006 0.000 0.894 675 E CB 0.967 30.672 29.700 0.008 0.000 1.008 675 E HN 0.669 nan 8.360 nan 0.000 0.420 676 E N 0.872 121.057 120.200 -0.026 0.000 2.465 676 E HA 0.038 4.388 4.350 0.000 0.000 0.260 676 E C 0.618 177.187 176.600 -0.050 0.000 0.980 676 E CA 1.035 57.409 56.400 -0.044 0.000 0.927 676 E CB -0.080 29.596 29.700 -0.040 0.000 0.934 676 E HN 0.831 nan 8.360 nan 0.000 0.459 677 G N 4.290 113.044 108.800 -0.076 0.000 2.258 677 G HA2 -0.321 3.639 3.960 0.000 0.000 0.233 677 G HA3 -0.321 3.639 3.960 0.000 0.000 0.233 677 G C 0.318 175.176 174.900 -0.071 0.000 1.006 677 G CA 0.274 45.329 45.100 -0.076 0.000 0.620 677 G HN 0.611 nan 8.290 nan 0.000 0.511 678 K N 1.217 121.583 120.400 -0.056 0.000 2.448 678 K HA 0.258 4.578 4.320 0.000 0.000 0.278 678 K C 0.514 177.083 176.600 -0.052 0.000 1.009 678 K CA -0.179 56.084 56.287 -0.040 0.000 0.995 678 K CB 0.119 32.607 32.500 -0.020 0.000 0.917 678 K HN 0.266 nan 8.250 nan 0.000 0.481 679 N N 3.098 121.779 118.700 -0.032 0.000 2.441 679 N HA 0.080 4.820 4.740 0.000 0.000 0.251 679 N C -1.224 174.294 175.510 0.012 0.000 1.242 679 N CA 0.147 53.187 53.050 -0.017 0.000 0.898 679 N CB 0.352 38.839 38.487 0.001 0.000 1.100 679 N HN 0.404 nan 8.380 nan 0.000 0.443 680 L N 2.124 123.383 121.223 0.059 0.000 2.372 680 L HA 0.571 4.911 4.340 0.000 0.000 0.273 680 L C 0.093 177.028 176.870 0.110 0.000 0.989 680 L CA -1.106 53.794 54.840 0.099 0.000 0.841 680 L CB 1.532 43.693 42.059 0.171 0.000 1.225 680 L HN 0.556 nan 8.230 nan 0.000 0.414 681 A N 4.673 127.529 122.820 0.059 0.000 2.425 681 A HA 0.510 4.830 4.320 0.000 0.000 0.242 681 A C -2.273 175.331 177.584 0.033 0.000 1.077 681 A CA -0.944 51.118 52.037 0.041 0.000 0.781 681 A CB -0.431 18.581 19.000 0.020 0.000 1.020 681 A HN 0.445 nan 8.150 nan 0.000 0.494 682 P HA 0.006 nan 4.420 nan 0.000 0.264 682 P C -0.027 177.270 177.300 -0.005 0.000 1.183 682 P CA 0.603 63.701 63.100 -0.003 0.000 0.763 682 P CB 0.161 31.856 31.700 -0.007 0.000 0.807 683 N N -0.887 117.805 118.700 -0.013 0.000 2.828 683 N HA -0.226 4.514 4.740 0.000 0.000 0.248 683 N C 0.159 175.663 175.510 -0.010 0.000 1.044 683 N CA 0.790 53.833 53.050 -0.011 0.000 0.851 683 N CB -1.314 37.169 38.487 -0.007 0.000 1.136 683 N HN 0.637 nan 8.380 nan 0.000 0.572 684 Q N 1.269 121.067 119.800 -0.004 0.000 2.311 684 Q HA 0.070 4.410 4.340 0.000 0.000 0.272 684 Q C -0.156 175.831 176.000 -0.022 0.000 1.012 684 Q CA 0.244 56.042 55.803 -0.008 0.000 0.891 684 Q CB 0.536 29.278 28.738 0.008 0.000 1.201 684 Q HN 0.179 nan 8.270 nan 0.000 0.391 685 Q N 2.057 121.828 119.800 -0.048 0.000 2.297 685 Q HA 0.227 4.567 4.340 0.000 0.000 0.267 685 Q C -1.061 174.891 176.000 -0.080 0.000 1.006 685 Q CA -0.148 55.601 55.803 -0.089 0.000 0.896 685 Q CB 1.185 29.834 28.738 -0.147 0.000 1.186 685 Q HN 0.369 nan 8.270 nan 0.000 0.392 686 V N 4.944 124.816 119.914 -0.069 0.000 2.376 686 V HA 0.251 4.371 4.120 0.000 0.000 0.287 686 V C -0.107 175.958 176.094 -0.048 0.000 1.015 686 V CA -0.603 61.678 62.300 -0.032 0.000 0.834 686 V CB 1.332 33.164 31.823 0.014 0.000 1.001 686 V HN 0.704 nan 8.190 nan 0.000 0.428 687 L N 5.927 127.134 121.223 -0.028 0.000 2.416 687 L HA 0.438 4.778 4.340 0.000 0.000 0.272 687 L C -0.499 176.443 176.870 0.119 0.000 1.161 687 L CA 0.130 54.983 54.840 0.020 0.000 0.845 687 L CB 0.901 43.021 42.059 0.102 0.000 1.119 687 L HN 0.525 nan 8.230 nan 0.000 0.464 688 I N 5.184 125.799 120.570 0.074 0.000 2.439 688 I HA 0.281 4.451 4.170 0.000 0.000 0.283 688 I C -0.427 175.714 176.117 0.039 0.000 1.023 688 I CA -0.236 61.087 61.300 0.038 0.000 1.100 688 I CB 1.758 39.767 38.000 0.015 0.000 1.238 688 I HN 0.426 nan 8.210 nan 0.000 0.445 689 L N 6.157 127.359 121.223 -0.035 0.000 2.292 689 L HA 0.449 4.789 4.340 0.000 0.000 0.284 689 L C 0.608 177.435 176.870 -0.071 0.000 1.065 689 L CA -0.031 54.782 54.840 -0.046 0.000 0.806 689 L CB 1.442 43.367 42.059 -0.223 0.000 1.175 689 L HN 0.737 nan 8.230 nan 0.000 0.431 690 S N 1.397 117.087 115.700 -0.018 0.000 2.713 690 S HA 0.194 4.664 4.470 0.000 0.000 0.283 690 S C 0.437 175.021 174.600 -0.028 0.000 1.161 690 S CA -0.661 57.527 58.200 -0.021 0.000 0.999 690 S CB 1.377 64.580 63.200 0.006 0.000 1.039 690 S HN 0.702 nan 8.310 nan 0.000 0.548 691 D N -0.726 119.658 120.400 -0.027 0.000 2.323 691 D HA 0.079 4.719 4.640 0.000 0.000 0.239 691 D C 0.032 176.327 176.300 -0.008 0.000 1.129 691 D CA 0.163 54.148 54.000 -0.025 0.000 0.865 691 D CB -0.286 40.497 40.800 -0.027 0.000 0.913 691 D HN 0.563 nan 8.370 nan 0.000 0.517 692 K N 0.275 120.677 120.400 0.004 0.000 2.793 692 K HA 0.475 4.795 4.320 0.000 0.000 0.269 692 K C -1.748 174.868 176.600 0.027 0.000 1.124 692 K CA -0.391 55.904 56.287 0.014 0.000 1.074 692 K CB 1.214 33.721 32.500 0.012 0.000 1.322 692 K HN -0.033 nan 8.250 nan 0.000 0.532 693 A N 4.160 127.002 122.820 0.036 0.000 3.105 693 A HA 0.266 4.587 4.320 0.000 0.000 0.336 693 A C 0.121 177.737 177.584 0.053 0.000 1.042 693 A CA -0.483 51.587 52.037 0.056 0.000 0.851 693 A CB 0.233 19.281 19.000 0.079 0.000 1.068 693 A HN 0.778 nan 8.150 nan 0.000 0.477 694 E N 0.495 120.720 120.200 0.041 0.000 2.489 694 E HA 0.027 4.377 4.350 0.000 0.000 0.193 694 E C -0.230 176.389 176.600 0.032 0.000 1.057 694 E CA 0.518 56.938 56.400 0.033 0.000 0.866 694 E CB 0.471 30.186 29.700 0.024 0.000 0.916 694 E HN 0.771 nan 8.360 nan 0.000 0.500 695 E N 0.388 120.612 120.200 0.040 0.000 2.317 695 E HA 0.269 4.619 4.350 0.000 0.000 0.270 695 E C -1.022 175.601 176.600 0.039 0.000 0.885 695 E CA -0.705 55.714 56.400 0.032 0.000 0.760 695 E CB 2.898 32.615 29.700 0.028 0.000 1.227 695 E HN -0.164 nan 8.360 nan 0.000 0.434 696 V N 4.505 124.430 119.914 0.018 0.000 2.450 696 V HA 0.080 4.200 4.120 0.000 0.000 0.281 696 V C -1.813 174.277 176.094 -0.006 0.000 1.019 696 V CA -0.867 61.434 62.300 0.001 0.000 1.062 696 V CB -0.314 31.492 31.823 -0.028 0.000 0.979 696 V HN 0.542 nan 8.190 nan 0.000 0.477 697 P HA 0.103 nan 4.420 nan 0.000 0.274 697 P C -0.533 176.697 177.300 -0.117 0.000 1.237 697 P CA -0.475 62.635 63.100 0.017 0.000 0.793 697 P CB 0.696 32.497 31.700 0.169 0.000 0.977 698 D N 1.603 121.965 120.400 -0.063 0.000 2.358 698 D HA 0.070 4.710 4.640 0.000 0.000 0.258 698 D C 0.613 176.708 176.300 -0.341 0.000 1.223 698 D CA 0.282 54.210 54.000 -0.120 0.000 0.886 698 D CB 0.263 41.060 40.800 -0.005 0.000 1.120 698 D HN 0.222 nan 8.370 nan 0.000 0.482 699 M N 3.484 122.710 119.600 -0.623 0.000 2.356 699 M HA 0.028 4.508 4.480 0.000 0.000 0.262 699 M C -0.009 175.834 176.300 -0.761 0.000 1.097 699 M CA -0.601 53.834 55.300 -1.441 0.000 0.991 699 M CB 0.280 32.133 32.600 -1.244 0.000 1.450 699 M HN 0.370 nan 8.290 nan 0.000 0.495 700 Y N 1.524 121.619 120.300 -0.343 0.000 2.721 700 Y HA 0.191 4.741 4.550 0.000 0.000 0.329 700 Y C 1.236 177.182 175.900 0.076 0.000 1.211 700 Y CA 1.742 59.783 58.100 -0.099 0.000 1.512 700 Y CB 0.350 38.783 38.460 -0.045 0.000 1.249 700 Y HN 0.528 nan 8.280 nan 0.000 0.549 701 G N 3.314 111.936 108.800 -0.297 0.000 2.175 701 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 701 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 701 G C -0.254 174.776 174.900 0.217 0.000 0.982 701 G CA -0.166 44.916 45.100 -0.030 0.000 0.641 701 G HN 0.603 nan 8.290 nan 0.000 0.527 702 W N 2.317 123.584 121.300 -0.054 0.000 2.137 702 W HA 0.526 5.186 4.660 0.000 0.000 0.344 702 W C 1.417 177.919 176.519 -0.027 0.000 1.286 702 W CA 0.212 57.548 57.345 -0.015 0.000 1.240 702 W CB -0.075 29.393 29.460 0.014 0.000 1.141 702 W HN 0.427 nan 8.180 nan 0.000 0.579 703 T N -1.020 113.631 114.554 0.160 0.000 2.828 703 T HA 0.159 4.509 4.350 0.000 0.000 0.290 703 T C 1.235 175.988 174.700 0.089 0.000 1.019 703 T CA -0.625 61.516 62.100 0.068 0.000 1.031 703 T CB 1.229 70.095 68.868 -0.003 0.000 1.001 703 T HN 0.521 nan 8.240 nan 0.000 0.531 704 K N 0.419 120.805 120.400 -0.023 0.000 2.059 704 K HA -0.255 4.065 4.320 0.000 0.000 0.212 704 K C 2.235 178.784 176.600 -0.085 0.000 1.050 704 K CA 2.113 58.295 56.287 -0.175 0.000 0.927 704 K CB -0.177 32.078 32.500 -0.409 0.000 0.714 704 K HN 0.853 nan 8.250 nan 0.000 0.447 705 E N -0.696 119.457 120.200 -0.078 0.000 2.028 705 E HA -0.156 4.194 4.350 0.000 0.000 0.191 705 E C 1.749 178.319 176.600 -0.049 0.000 0.988 705 E CA 1.756 58.114 56.400 -0.070 0.000 0.799 705 E CB 0.010 29.663 29.700 -0.079 0.000 0.755 705 E HN 0.316 nan 8.360 nan 0.000 0.447 706 T N 0.896 115.426 114.554 -0.040 0.000 2.665 706 T HA -0.243 4.107 4.350 0.000 0.000 0.268 706 T C 1.835 176.561 174.700 0.044 0.000 1.035 706 T CA 1.601 63.642 62.100 -0.097 0.000 1.151 706 T CB -0.437 68.311 68.868 -0.200 0.000 0.862 706 T HN 0.358 nan 8.240 nan 0.000 0.438 707 A N 1.410 124.411 122.820 0.302 0.000 1.865 707 A HA -0.197 4.123 4.320 0.000 0.000 0.217 707 A C 2.196 179.912 177.584 0.220 0.000 1.191 707 A CA 2.079 54.380 52.037 0.440 0.000 0.623 707 A CB -0.781 18.498 19.000 0.464 0.000 0.826 707 A HN 0.591 nan 8.150 nan 0.000 0.444 708 E N -0.939 119.360 120.200 0.165 0.000 2.085 708 E HA -0.157 4.193 4.350 0.000 0.000 0.194 708 E C 2.140 178.679 176.600 -0.101 0.000 0.994 708 E CA 1.801 58.241 56.400 0.067 0.000 0.801 708 E CB -0.326 29.394 29.700 0.034 0.000 0.743 708 E HN 0.660 nan 8.360 nan 0.000 0.453 709 T N 1.320 115.746 114.554 -0.214 0.000 2.720 709 T HA -0.184 4.166 4.350 0.000 0.000 0.268 709 T C 1.832 176.044 174.700 -0.813 0.000 1.037 709 T CA 1.066 62.851 62.100 -0.525 0.000 1.144 709 T CB -0.244 68.294 68.868 -0.550 0.000 0.864 709 T HN 0.063 nan 8.240 nan 0.000 0.444 710 L N 1.290 122.254 121.223 -0.431 0.000 2.056 710 L HA 0.133 4.473 4.340 0.000 0.000 0.207 710 L C 2.653 179.490 176.870 -0.054 0.000 1.078 710 L CA 1.723 56.450 54.840 -0.187 0.000 0.749 710 L CB -0.944 41.230 42.059 0.191 0.000 0.901 710 L HN 0.222 nan 8.230 nan 0.000 0.433 711 A N -0.470 122.330 122.820 -0.034 0.000 1.917 711 A HA -0.300 4.020 4.320 0.000 0.000 0.219 711 A C 2.334 179.911 177.584 -0.012 0.000 1.182 711 A CA 2.242 54.280 52.037 0.002 0.000 0.633 711 A CB -0.572 18.437 19.000 0.014 0.000 0.819 711 A HN 0.495 nan 8.150 nan 0.000 0.448 712 K N -1.241 119.097 120.400 -0.104 0.000 2.026 712 K HA -0.167 4.153 4.320 0.000 0.000 0.208 712 K C 1.792 178.439 176.600 0.078 0.000 1.048 712 K CA 1.658 57.905 56.287 -0.067 0.000 0.929 712 K CB -0.228 32.173 32.500 -0.164 0.000 0.713 712 K HN 0.726 nan 8.250 nan 0.000 0.439 713 W N 0.261 121.587 121.300 0.044 0.000 2.425 713 W HA -0.008 4.652 4.660 0.000 0.000 0.277 713 W C 1.281 177.822 176.519 0.036 0.000 1.231 713 W CA 0.732 58.099 57.345 0.037 0.000 1.248 713 W CB -0.437 29.046 29.460 0.038 0.000 1.117 713 W HN 0.058 nan 8.180 nan 0.000 0.568 714 L N 0.019 121.390 121.223 0.247 0.000 2.693 714 L HA 0.144 4.484 4.340 0.000 0.000 0.235 714 L C 0.584 177.514 176.870 0.100 0.000 1.127 714 L CA 0.020 54.957 54.840 0.161 0.000 0.914 714 L CB -0.486 41.666 42.059 0.154 0.000 1.193 714 L HN -0.023 nan 8.230 nan 0.000 0.502 715 N N 1.803 120.557 118.700 0.090 0.000 2.608 715 N HA -0.188 4.552 4.740 0.000 0.000 0.273 715 N C -0.916 174.618 175.510 0.040 0.000 1.133 715 N CA 0.133 53.218 53.050 0.058 0.000 0.726 715 N CB -0.443 38.077 38.487 0.055 0.000 0.890 715 N HN 0.254 nan 8.380 nan 0.000 0.548 716 I N 1.058 121.646 120.570 0.030 0.000 2.607 716 I HA 0.172 4.342 4.170 0.000 0.000 0.290 716 I C 0.115 176.233 176.117 0.001 0.000 1.129 716 I CA -0.705 60.602 61.300 0.013 0.000 1.042 716 I CB 1.948 39.955 38.000 0.011 0.000 1.242 716 I HN 0.181 nan 8.210 nan 0.000 0.421 717 E N 5.251 125.445 120.200 -0.009 0.000 2.354 717 E HA 0.381 4.731 4.350 0.000 0.000 0.269 717 E C -1.607 174.965 176.600 -0.047 0.000 1.036 717 E CA -0.488 55.903 56.400 -0.015 0.000 0.876 717 E CB 1.163 30.855 29.700 -0.013 0.000 1.009 717 E HN 0.300 nan 8.360 nan 0.000 0.416 718 L N 3.753 124.948 121.223 -0.046 0.000 2.341 718 L HA 0.340 4.680 4.340 0.000 0.000 0.278 718 L C -0.354 176.428 176.870 -0.147 0.000 1.005 718 L CA -0.187 54.566 54.840 -0.145 0.000 0.818 718 L CB 1.820 43.810 42.059 -0.116 0.000 1.259 718 L HN 0.574 nan 8.230 nan 0.000 0.418 719 E N 2.481 122.519 120.200 -0.271 0.000 2.187 719 E HA 0.486 4.836 4.350 0.000 0.000 0.268 719 E C -1.656 174.732 176.600 -0.352 0.000 0.896 719 E CA -0.557 55.736 56.400 -0.177 0.000 0.766 719 E CB 1.168 30.806 29.700 -0.103 0.000 1.142 719 E HN 0.340 nan 8.360 nan 0.000 0.408 720 F N 2.456 122.396 119.950 -0.017 0.000 2.458 720 F HA 0.362 4.889 4.527 0.000 0.000 0.336 720 F C 0.508 176.298 175.800 -0.016 0.000 1.114 720 F CA -0.475 57.514 58.000 -0.018 0.000 0.987 720 F CB 1.778 40.768 39.000 -0.017 0.000 1.130 720 F HN 0.304 nan 8.300 nan 0.000 0.458 721 Q N 1.213 121.100 119.800 0.145 0.000 2.445 721 Q HA 0.690 5.031 4.340 0.000 0.000 0.281 721 Q C 0.295 176.343 176.000 0.079 0.000 1.101 721 Q CA -0.719 55.132 55.803 0.081 0.000 0.833 721 Q CB 2.514 31.270 28.738 0.029 0.000 1.416 721 Q HN 0.892 nan 8.270 nan 0.000 0.451 722 G N 1.260 110.089 108.800 0.048 0.000 2.601 722 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 722 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 722 G C -0.484 174.436 174.900 0.033 0.000 1.294 722 G CA 0.029 45.150 45.100 0.035 0.000 0.912 722 G HN 0.691 nan 8.290 nan 0.000 0.574 723 S N -1.136 114.576 115.700 0.021 0.000 2.595 723 S HA 0.948 5.418 4.470 0.000 0.000 0.281 723 S C 0.227 174.829 174.600 0.003 0.000 1.117 723 S CA 1.084 59.289 58.200 0.009 0.000 0.873 723 S CB 1.310 64.513 63.200 0.004 0.000 1.108 723 S HN 2.990 nan 8.310 nan 0.000 0.477 724 G N 1.267 110.061 108.800 -0.009 0.000 2.408 724 G HA2 0.026 3.986 3.960 0.000 0.000 0.682 724 G HA3 0.026 3.986 3.960 0.000 0.000 0.682 724 G C 0.448 175.333 174.900 -0.025 0.000 1.303 724 G CA 0.248 45.339 45.100 -0.014 0.000 0.966 724 G HN 1.305 nan 8.290 nan 0.000 0.560 725 S N -1.400 114.285 115.700 -0.025 0.000 2.395 725 S HA 0.245 4.715 4.470 0.000 0.000 0.225 725 S C 1.340 175.924 174.600 -0.027 0.000 1.027 725 S CA 2.372 60.553 58.200 -0.030 0.000 0.965 725 S CB -0.347 62.840 63.200 -0.022 0.000 0.812 725 S HN 1.998 nan 8.310 nan 0.000 0.482 726 T N -0.469 114.068 114.554 -0.028 0.000 2.907 726 T HA 0.675 5.025 4.350 0.000 0.000 0.292 726 T C -0.515 174.150 174.700 -0.059 0.000 1.043 726 T CA -0.833 61.247 62.100 -0.033 0.000 1.003 726 T CB 1.522 70.350 68.868 -0.066 0.000 1.084 726 T HN -0.068 nan 8.240 nan 0.000 0.483 727 V N 3.075 122.965 119.914 -0.041 0.000 2.599 727 V HA 0.109 4.229 4.120 0.000 0.000 0.300 727 V C 0.917 176.807 176.094 -0.340 0.000 1.034 727 V CA 0.258 62.505 62.300 -0.089 0.000 1.115 727 V CB 0.566 32.357 31.823 -0.053 0.000 0.934 727 V HN 0.954 nan 8.190 nan 0.000 0.485 728 Q N 2.930 122.593 119.800 -0.227 0.000 2.211 728 Q HA 0.304 4.644 4.340 0.000 0.000 0.242 728 Q C 0.305 176.354 176.000 0.081 0.000 0.825 728 Q CA 0.080 55.753 55.803 -0.217 0.000 0.951 728 Q CB 1.522 30.227 28.738 -0.055 0.000 1.130 728 Q HN 0.716 nan 8.270 nan 0.000 0.496 729 K N 1.379 121.789 120.400 0.017 0.000 2.557 729 K HA 0.194 4.514 4.320 0.000 0.000 0.257 729 K C -1.685 174.892 176.600 -0.038 0.000 0.933 729 K CA -0.115 56.191 56.287 0.032 0.000 0.820 729 K CB 1.927 34.442 32.500 0.025 0.000 1.330 729 K HN -0.018 nan 8.250 nan 0.000 0.432 730 Q N 2.539 122.310 119.800 -0.048 0.000 2.353 730 Q HA 0.262 4.602 4.340 0.000 0.000 0.268 730 Q C -0.307 175.650 176.000 -0.073 0.000 1.045 730 Q CA -0.735 55.013 55.803 -0.093 0.000 0.811 730 Q CB 1.906 30.564 28.738 -0.132 0.000 1.305 730 Q HN 0.631 nan 8.270 nan 0.000 0.447 731 D N 1.468 121.819 120.400 -0.082 0.000 2.340 731 D HA 0.025 4.666 4.640 0.000 0.000 0.220 731 D C -0.053 176.212 176.300 -0.058 0.000 1.039 731 D CA 0.043 54.005 54.000 -0.063 0.000 0.866 731 D CB 0.357 41.119 40.800 -0.063 0.000 0.913 731 D HN 0.241 nan 8.370 nan 0.000 0.523 732 V N 1.074 120.947 119.914 -0.069 0.000 2.409 732 V HA 0.275 4.395 4.120 0.000 0.000 0.291 732 V C 0.357 176.415 176.094 -0.060 0.000 1.020 732 V CA -1.125 61.140 62.300 -0.058 0.000 0.848 732 V CB 1.714 33.502 31.823 -0.059 0.000 0.990 732 V HN 0.001 nan 8.190 nan 0.000 0.430 733 R N 3.007 123.479 120.500 -0.045 0.000 2.679 733 R HA 0.484 4.824 4.340 0.000 0.000 0.268 733 R C 0.501 176.775 176.300 -0.043 0.000 1.044 733 R CA 0.118 56.192 56.100 -0.042 0.000 1.105 733 R CB 0.677 30.959 30.300 -0.031 0.000 0.989 733 R HN 0.907 nan 8.270 nan 0.000 0.447 734 A N 3.248 126.041 122.820 -0.046 0.000 2.483 734 A HA 0.077 4.397 4.320 0.000 0.000 0.238 734 A C 0.286 177.857 177.584 -0.020 0.000 1.070 734 A CA 0.145 52.158 52.037 -0.040 0.000 0.770 734 A CB 0.144 19.121 19.000 -0.039 0.000 1.008 734 A HN 1.059 nan 8.150 nan 0.000 0.497 735 N N -1.171 117.523 118.700 -0.009 0.000 2.984 735 N HA -0.135 4.605 4.740 0.000 0.000 0.227 735 N C 0.032 175.541 175.510 -0.001 0.000 0.903 735 N CA 1.586 54.636 53.050 0.001 0.000 0.995 735 N CB -2.083 36.405 38.487 0.001 0.000 1.065 735 N HN 0.778 nan 8.380 nan 0.000 0.585 736 T N 1.175 115.724 114.554 -0.008 0.000 2.930 736 T HA 0.450 4.800 4.350 0.000 0.000 0.306 736 T C 0.948 175.648 174.700 -0.000 0.000 1.045 736 T CA 0.271 62.367 62.100 -0.007 0.000 1.134 736 T CB 1.214 70.073 68.868 -0.015 0.000 0.961 736 T HN 0.406 nan 8.240 nan 0.000 0.545 737 A N 2.791 125.613 122.820 0.002 0.000 2.548 737 A HA 0.174 4.494 4.320 0.000 0.000 0.247 737 A C 1.285 178.874 177.584 0.008 0.000 1.067 737 A CA -0.229 51.812 52.037 0.007 0.000 0.757 737 A CB -0.478 18.526 19.000 0.006 0.000 0.996 737 A HN 1.027 nan 8.150 nan 0.000 0.504 738 I N 1.646 122.225 120.570 0.015 0.000 3.251 738 I HA -0.064 4.106 4.170 0.000 0.000 0.277 738 I C 2.213 178.341 176.117 0.018 0.000 1.268 738 I CA 0.586 61.898 61.300 0.019 0.000 1.449 738 I CB -0.105 37.915 38.000 0.033 0.000 1.083 738 I HN 0.932 nan 8.210 nan 0.000 0.464 739 K N 0.644 121.054 120.400 0.016 0.000 2.089 739 K HA -0.241 4.080 4.320 0.000 0.000 0.210 739 K C 0.699 177.307 176.600 0.012 0.000 1.048 739 K CA 2.031 58.328 56.287 0.015 0.000 0.926 739 K CB 0.068 32.575 32.500 0.012 0.000 0.714 739 K HN 0.348 nan 8.250 nan 0.000 0.448 740 D N -0.177 120.227 120.400 0.008 0.000 2.433 740 D HA 0.075 4.715 4.640 0.000 0.000 0.211 740 D C 0.004 176.305 176.300 0.002 0.000 1.114 740 D CA -0.086 53.917 54.000 0.005 0.000 0.837 740 D CB 0.417 41.218 40.800 0.002 0.000 0.984 740 D HN 0.055 nan 8.370 nan 0.000 0.505 741 I N 1.298 121.869 120.570 0.002 0.000 2.556 741 I HA 0.054 4.224 4.170 0.000 0.000 0.284 741 I C 1.432 177.547 176.117 -0.002 0.000 1.114 741 I CA 0.514 61.811 61.300 -0.004 0.000 1.418 741 I CB 1.339 39.335 38.000 -0.007 0.000 1.394 741 I HN -0.158 nan 8.210 nan 0.000 0.552 742 K N 4.079 124.474 120.400 -0.009 0.000 2.443 742 K HA 0.192 4.513 4.320 0.000 0.000 0.200 742 K C 0.434 177.025 176.600 -0.016 0.000 1.278 742 K CA 0.178 56.460 56.287 -0.007 0.000 0.925 742 K CB 1.029 33.525 32.500 -0.006 0.000 1.225 742 K HN 0.513 nan 8.250 nan 0.000 0.514 743 K N 1.103 121.487 120.400 -0.028 0.000 2.464 743 K HA 0.440 4.760 4.320 0.000 0.000 0.253 743 K C -1.610 174.951 176.600 -0.065 0.000 0.933 743 K CA -0.588 55.672 56.287 -0.044 0.000 0.801 743 K CB 1.640 34.116 32.500 -0.040 0.000 1.271 743 K HN -0.022 nan 8.250 nan 0.000 0.430 744 I N 1.997 122.509 120.570 -0.097 0.000 2.569 744 I HA 0.221 4.391 4.170 0.000 0.000 0.290 744 I C -0.651 175.353 176.117 -0.188 0.000 1.088 744 I CA -0.820 60.403 61.300 -0.129 0.000 1.047 744 I CB 2.505 40.423 38.000 -0.136 0.000 1.237 744 I HN 0.487 nan 8.210 nan 0.000 0.421 745 T N 6.821 121.271 114.554 -0.173 0.000 2.749 745 T HA 0.624 4.974 4.350 0.000 0.000 0.287 745 T C -0.295 174.267 174.700 -0.230 0.000 0.970 745 T CA -0.377 61.601 62.100 -0.204 0.000 0.980 745 T CB 0.637 69.431 68.868 -0.124 0.000 0.924 745 T HN 0.249 nan 8.240 nan 0.000 0.456 746 L N 2.943 123.956 121.223 -0.349 0.000 2.346 746 L HA 0.595 4.935 4.340 0.000 0.000 0.274 746 L C 0.106 176.904 176.870 -0.121 0.000 1.007 746 L CA -0.927 53.746 54.840 -0.279 0.000 0.818 746 L CB 2.024 43.829 42.059 -0.422 0.000 1.284 746 L HN 0.530 nan 8.230 nan 0.000 0.424 747 T N 3.312 117.844 114.554 -0.037 0.000 2.791 747 T HA 0.532 4.883 4.350 0.000 0.000 0.288 747 T C 0.079 174.802 174.700 0.039 0.000 0.999 747 T CA -0.522 61.588 62.100 0.017 0.000 0.952 747 T CB 1.060 69.929 68.868 0.001 0.000 0.938 747 T HN 0.266 nan 8.240 nan 0.000 0.444 748 L N 2.091 123.362 121.223 0.080 0.000 2.475 748 L HA 0.755 5.095 4.340 0.000 0.000 0.253 748 L C 1.036 177.913 176.870 0.013 0.000 1.198 748 L CA -0.346 54.525 54.840 0.050 0.000 0.814 748 L CB 0.430 42.524 42.059 0.059 0.000 1.134 748 L HN 0.803 nan 8.230 nan 0.000 0.478 749 G N -0.731 108.064 108.800 -0.008 0.000 2.673 749 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 749 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 749 G C -1.909 172.986 174.900 -0.008 0.000 1.450 749 G CA -0.391 44.706 45.100 -0.006 0.000 0.837 749 G HN 0.663 nan 8.290 nan 0.000 0.505 750 D N 0.000 120.402 120.400 0.004 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 54.003 54.000 0.005 0.000 0.868 750 D CB 0.000 40.803 40.800 0.005 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683