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 3gud_1_B DATA FIRST_RESID 620 DATA SEQUENCE SDERHKTDIA PISDKVLDAW EKVKFYQYKF KDAVDEKGEE ARYHFGVIAQ DATA SEQUENCE QIVKVFEDEG LSAFDYGLVG YDEWEATEDE YDSEGNLVEK GREAGNIYSI DATA SEQUENCE RPTECQWLEM ACMRRKLERL 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 620 S HA 0.000 nan 4.470 nan 0.000 0.327 620 S C 0.000 174.599 174.600 -0.001 0.000 1.055 620 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 620 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 621 D N 2.138 122.563 120.400 0.041 0.000 2.520 621 D HA 0.158 4.798 4.640 0.001 0.000 0.243 621 D C 1.172 177.513 176.300 0.067 0.000 1.160 621 D CA 0.783 54.838 54.000 0.092 0.000 0.877 621 D CB 0.625 41.570 40.800 0.242 0.000 1.150 621 D HN 0.516 nan 8.370 nan 0.000 0.494 622 E N 2.714 122.928 120.200 0.022 0.000 2.253 622 E HA -0.236 4.114 4.350 0.001 0.000 0.202 622 E C 0.271 176.846 176.600 -0.041 0.000 1.014 622 E CA 0.946 57.341 56.400 -0.009 0.000 0.823 622 E CB 0.263 29.955 29.700 -0.014 0.000 0.736 622 E HN 0.445 nan 8.360 nan 0.000 0.478 623 R N -0.952 119.500 120.500 -0.080 0.000 2.532 623 R HA 0.217 4.557 4.340 0.001 0.000 0.295 623 R C -0.429 175.640 176.300 -0.385 0.000 0.968 623 R CA -0.299 55.641 56.100 -0.267 0.000 0.916 623 R CB 0.825 30.908 30.300 -0.362 0.000 1.124 623 R HN 0.203 nan 8.270 nan 0.000 0.463 624 H N -0.996 118.067 119.070 -0.013 0.000 3.434 624 H HA -0.090 4.466 4.556 0.001 0.000 0.191 624 H C -0.937 174.380 175.328 -0.018 0.000 1.037 624 H CA 0.800 56.840 56.048 -0.014 0.000 1.187 624 H CB -1.158 28.595 29.762 -0.015 0.000 1.080 624 H HN 0.669 nan 8.280 nan 0.000 0.338 625 K N 0.750 121.175 120.400 0.041 0.000 2.375 625 K HA 0.684 5.004 4.320 0.001 0.000 0.249 625 K C 0.162 176.761 176.600 -0.001 0.000 0.942 625 K CA -0.262 56.038 56.287 0.021 0.000 0.806 625 K CB 3.512 36.016 32.500 0.006 0.000 1.227 625 K HN 0.075 nan 8.250 nan 0.000 0.430 626 T N -0.510 114.044 114.554 0.001 0.000 2.681 626 T HA 0.188 4.539 4.350 0.001 0.000 0.296 626 T C -1.004 173.697 174.700 0.002 0.000 1.157 626 T CA -0.203 61.895 62.100 -0.003 0.000 1.025 626 T CB 0.774 69.640 68.868 -0.004 0.000 1.441 626 T HN 0.731 nan 8.240 nan 0.000 0.504 627 D N -0.128 120.274 120.400 0.003 0.000 3.070 627 D HA -0.159 4.482 4.640 0.001 0.000 0.220 627 D C 0.136 176.443 176.300 0.012 0.000 1.176 627 D CA 1.025 55.031 54.000 0.010 0.000 0.924 627 D CB -1.386 39.423 40.800 0.015 0.000 1.124 627 D HN 0.611 nan 8.370 nan 0.000 0.411 628 I N -0.324 120.249 120.570 0.004 0.000 2.662 628 I HA 0.339 4.509 4.170 0.001 0.000 0.285 628 I C 0.206 176.327 176.117 0.007 0.000 1.161 628 I CA -0.282 61.019 61.300 0.002 0.000 1.415 628 I CB 0.131 38.126 38.000 -0.007 0.000 1.385 628 I HN 0.155 nan 8.210 nan 0.000 0.552 629 A N 6.421 129.249 122.820 0.013 0.000 2.583 629 A HA 0.904 5.225 4.320 0.001 0.000 0.289 629 A C -2.748 174.847 177.584 0.018 0.000 1.151 629 A CA -1.155 50.892 52.037 0.017 0.000 0.695 629 A CB 0.014 19.029 19.000 0.025 0.000 1.290 629 A HN 0.642 nan 8.150 nan 0.000 0.419 630 P HA 0.488 nan 4.420 nan 0.000 0.274 630 P C -0.658 176.658 177.300 0.026 0.000 1.246 630 P CA -0.318 62.794 63.100 0.020 0.000 0.795 630 P CB 0.256 31.967 31.700 0.018 0.000 1.006 631 I N 0.274 120.859 120.570 0.025 0.000 2.496 631 I HA 0.013 4.183 4.170 0.001 0.000 0.285 631 I C 1.071 177.199 176.117 0.019 0.000 1.080 631 I CA -0.128 61.186 61.300 0.024 0.000 1.404 631 I CB 0.520 38.530 38.000 0.017 0.000 1.403 631 I HN 0.325 nan 8.210 nan 0.000 0.539 632 S N 3.807 119.522 115.700 0.024 0.000 2.546 632 S HA -0.045 4.425 4.470 0.001 0.000 0.290 632 S C 0.859 175.457 174.600 -0.003 0.000 1.290 632 S CA -0.323 57.889 58.200 0.021 0.000 1.069 632 S CB 0.318 63.541 63.200 0.039 0.000 0.846 632 S HN 0.565 nan 8.310 nan 0.000 0.495 633 D N 3.527 123.927 120.400 -0.000 0.000 2.219 633 D HA -0.041 4.599 4.640 0.001 0.000 0.205 633 D C 1.799 178.084 176.300 -0.025 0.000 0.970 633 D CA 1.166 55.161 54.000 -0.008 0.000 0.851 633 D CB 0.180 40.979 40.800 -0.003 0.000 0.943 633 D HN 0.538 nan 8.370 nan 0.000 0.488 634 K N 0.082 120.467 120.400 -0.025 0.000 2.026 634 K HA -0.065 4.256 4.320 0.001 0.000 0.208 634 K C 2.023 178.560 176.600 -0.104 0.000 1.048 634 K CA 0.768 57.027 56.287 -0.048 0.000 0.929 634 K CB -0.240 32.251 32.500 -0.016 0.000 0.713 634 K HN 0.097 nan 8.250 nan 0.000 0.439 635 V N 2.110 121.953 119.914 -0.119 0.000 2.626 635 V HA -0.189 3.931 4.120 0.001 0.000 0.252 635 V C 2.113 178.118 176.094 -0.148 0.000 1.067 635 V CA 1.424 63.584 62.300 -0.234 0.000 1.081 635 V CB -0.516 31.090 31.823 -0.362 0.000 0.686 635 V HN 0.243 nan 8.190 nan 0.000 0.468 636 L N -0.968 120.215 121.223 -0.065 0.000 2.341 636 L HA 0.004 4.345 4.340 0.001 0.000 0.214 636 L C 2.173 179.043 176.870 0.001 0.000 1.115 636 L CA 0.708 55.560 54.840 0.020 0.000 0.820 636 L CB -0.654 41.415 42.059 0.018 0.000 0.944 636 L HN 0.227 nan 8.230 nan 0.000 0.452 637 D N 1.174 121.531 120.400 -0.070 0.000 2.087 637 D HA -0.178 4.462 4.640 0.001 0.000 0.192 637 D C 2.300 178.506 176.300 -0.157 0.000 0.993 637 D CA 1.790 55.734 54.000 -0.094 0.000 0.828 637 D CB -0.038 40.701 40.800 -0.103 0.000 0.968 637 D HN 0.246 nan 8.370 nan 0.000 0.448 638 A N 0.939 123.575 122.820 -0.308 0.000 1.903 638 A HA -0.223 4.097 4.320 0.001 0.000 0.219 638 A C 2.232 179.601 177.584 -0.358 0.000 1.191 638 A CA 1.581 53.268 52.037 -0.583 0.000 0.638 638 A CB -1.386 16.784 19.000 -1.383 0.000 0.823 638 A HN 0.521 nan 8.150 nan 0.000 0.451 639 W N 0.944 122.074 121.300 -0.283 0.000 2.525 639 W HA -0.091 4.569 4.660 -0.000 0.000 0.259 639 W C 1.556 178.058 176.519 -0.028 0.000 1.253 639 W CA 1.485 58.849 57.345 0.032 0.000 1.262 639 W CB -0.056 29.476 29.460 0.120 0.000 1.122 639 W HN 0.559 nan 8.180 nan 0.000 0.607 640 E N 0.073 120.266 120.200 -0.012 0.000 2.204 640 E HA -0.199 4.151 4.350 0.001 0.000 0.195 640 E C 1.364 177.845 176.600 -0.198 0.000 0.990 640 E CA 1.024 57.376 56.400 -0.080 0.000 0.821 640 E CB -0.102 29.562 29.700 -0.059 0.000 0.750 640 E HN 0.313 nan 8.360 nan 0.000 0.477 641 K N 0.453 120.719 120.400 -0.223 0.000 2.373 641 K HA 0.166 4.487 4.320 0.001 0.000 0.202 641 K C -0.097 176.332 176.600 -0.285 0.000 1.025 641 K CA -0.182 55.970 56.287 -0.225 0.000 1.115 641 K CB 1.352 33.760 32.500 -0.153 0.000 0.858 641 K HN -0.140 nan 8.250 nan 0.000 0.525 642 V N 2.345 121.989 119.914 -0.450 0.000 2.614 642 V HA 0.046 4.167 4.120 0.001 0.000 0.291 642 V C 0.134 175.894 176.094 -0.556 0.000 1.049 642 V CA 0.086 62.052 62.300 -0.556 0.000 1.038 642 V CB 0.955 32.089 31.823 -1.148 0.000 0.980 642 V HN 0.145 nan 8.190 nan 0.000 0.481 643 K N 3.793 123.960 120.400 -0.389 0.000 2.208 643 K HA 0.618 4.938 4.320 0.001 0.000 0.247 643 K C -1.125 175.259 176.600 -0.360 0.000 0.953 643 K CA -0.472 55.518 56.287 -0.495 0.000 0.837 643 K CB 1.427 33.626 32.500 -0.501 0.000 1.131 643 K HN 0.354 nan 8.250 nan 0.000 0.431 644 F N 1.527 121.178 119.950 -0.499 0.000 2.425 644 F HA 0.463 4.990 4.527 0.001 0.000 0.331 644 F C -0.064 175.405 175.800 -0.553 0.000 1.085 644 F CA -1.024 56.778 58.000 -0.331 0.000 1.028 644 F CB 0.510 39.424 39.000 -0.144 0.000 1.177 644 F HN 0.402 nan 8.300 nan 0.000 0.487 645 Y N -1.164 119.331 120.300 0.325 0.000 2.669 645 Y HA 0.512 5.063 4.550 0.000 0.000 0.335 645 Y C -0.580 175.498 175.900 0.297 0.000 1.116 645 Y CA -1.483 56.772 58.100 0.258 0.000 1.081 645 Y CB 1.441 40.044 38.460 0.237 0.000 1.297 645 Y HN 0.505 nan 8.280 nan 0.000 0.484 646 Q N 0.717 120.747 119.800 0.383 0.000 2.297 646 Q HA 0.800 5.140 4.340 0.001 0.000 0.269 646 Q C -1.682 174.469 176.000 0.252 0.000 1.051 646 Q CA -0.904 55.006 55.803 0.178 0.000 0.869 646 Q CB 2.862 31.526 28.738 -0.123 0.000 1.346 646 Q HN 0.682 nan 8.270 nan 0.000 0.457 647 Y N -2.930 117.455 120.300 0.142 0.000 2.810 647 Y HA 0.564 5.115 4.550 0.001 0.000 0.355 647 Y C -2.052 173.846 175.900 -0.004 0.000 1.211 647 Y CA -1.362 56.793 58.100 0.092 0.000 1.112 647 Y CB 1.044 39.446 38.460 -0.097 0.000 1.383 647 Y HN 0.687 nan 8.280 nan 0.000 0.458 648 K N 0.757 121.196 120.400 0.064 0.000 2.444 648 K HA 0.609 4.930 4.320 0.001 0.000 0.252 648 K C -1.875 174.564 176.600 -0.268 0.000 0.993 648 K CA -0.934 55.249 56.287 -0.172 0.000 0.847 648 K CB 2.393 34.815 32.500 -0.131 0.000 1.340 648 K HN 0.445 nan 8.250 nan 0.000 0.446 649 F N 1.825 121.739 119.950 -0.061 0.000 2.396 649 F HA 0.245 4.773 4.527 0.000 0.000 0.343 649 F C 1.627 177.412 175.800 -0.025 0.000 1.104 649 F CA -0.415 57.552 58.000 -0.055 0.000 1.161 649 F CB 0.979 39.925 39.000 -0.091 0.000 1.146 649 F HN 0.420 nan 8.300 nan 0.000 0.522 650 K N 0.863 121.363 120.400 0.166 0.000 2.218 650 K HA -0.177 4.144 4.320 0.001 0.000 0.205 650 K C 0.947 177.595 176.600 0.081 0.000 1.046 650 K CA 1.573 57.914 56.287 0.090 0.000 0.933 650 K CB 0.002 32.542 32.500 0.067 0.000 0.728 650 K HN 0.617 nan 8.250 nan 0.000 0.454 651 D N 0.186 120.645 120.400 0.100 0.000 2.183 651 D HA -0.021 4.620 4.640 0.001 0.000 0.205 651 D C 1.901 178.234 176.300 0.056 0.000 0.962 651 D CA 0.834 54.867 54.000 0.056 0.000 0.849 651 D CB 0.018 40.832 40.800 0.024 0.000 0.978 651 D HN 0.139 nan 8.370 nan 0.000 0.488 652 A N 1.014 123.893 122.820 0.098 0.000 1.908 652 A HA -0.134 4.187 4.320 0.001 0.000 0.218 652 A C 2.432 180.049 177.584 0.055 0.000 1.181 652 A CA 1.105 53.199 52.037 0.095 0.000 0.627 652 A CB -0.723 18.389 19.000 0.185 0.000 0.818 652 A HN 0.134 nan 8.150 nan 0.000 0.445 653 V N 0.220 120.163 119.914 0.048 0.000 2.970 653 V HA -0.151 3.970 4.120 0.001 0.000 0.260 653 V C 2.116 178.217 176.094 0.013 0.000 1.100 653 V CA 1.873 64.182 62.300 0.014 0.000 1.122 653 V CB -0.525 31.299 31.823 0.001 0.000 0.721 653 V HN 0.520 nan 8.190 nan 0.000 0.483 654 D N 0.010 120.424 120.400 0.022 0.000 2.084 654 D HA -0.183 4.458 4.640 0.001 0.000 0.196 654 D C 2.218 178.524 176.300 0.011 0.000 0.985 654 D CA 1.556 55.566 54.000 0.016 0.000 0.826 654 D CB 0.137 40.948 40.800 0.019 0.000 0.978 654 D HN 0.565 nan 8.370 nan 0.000 0.456 655 E N 0.214 120.422 120.200 0.013 0.000 2.072 655 E HA -0.117 4.233 4.350 0.001 0.000 0.190 655 E C 1.546 178.149 176.600 0.005 0.000 0.982 655 E CA 0.826 57.231 56.400 0.008 0.000 0.803 655 E CB 0.250 29.956 29.700 0.010 0.000 0.755 655 E HN 0.091 nan 8.360 nan 0.000 0.453 656 K N -0.545 119.859 120.400 0.006 0.000 2.367 656 K HA 0.161 4.482 4.320 0.001 0.000 0.195 656 K C 0.906 177.501 176.600 -0.009 0.000 1.060 656 K CA 0.454 56.739 56.287 -0.002 0.000 1.022 656 K CB 1.270 33.769 32.500 -0.002 0.000 0.894 656 K HN 0.267 nan 8.250 nan 0.000 0.540 657 G N 2.363 111.159 108.800 -0.008 0.000 2.512 657 G HA2 -0.354 3.606 3.960 0.001 0.000 0.254 657 G HA3 -0.354 3.606 3.960 0.001 0.000 0.254 657 G C 0.302 175.184 174.900 -0.031 0.000 1.199 657 G CA 0.391 45.482 45.100 -0.014 0.000 0.941 657 G HN 0.295 nan 8.290 nan 0.000 0.569 658 E N 0.726 120.903 120.200 -0.038 0.000 2.494 658 E HA 0.150 4.501 4.350 0.001 0.000 0.193 658 E C 1.874 178.424 176.600 -0.084 0.000 1.074 658 E CA 1.274 57.635 56.400 -0.066 0.000 0.867 658 E CB -0.082 29.588 29.700 -0.051 0.000 0.924 658 E HN 0.544 nan 8.360 nan 0.000 0.502 659 E N -0.405 119.759 120.200 -0.059 0.000 2.489 659 E HA 0.130 4.480 4.350 0.001 0.000 0.193 659 E C 0.031 176.591 176.600 -0.067 0.000 1.057 659 E CA 0.034 56.401 56.400 -0.056 0.000 0.866 659 E CB 0.146 29.827 29.700 -0.031 0.000 0.916 659 E HN 0.304 nan 8.360 nan 0.000 0.500 660 A N 1.187 123.962 122.820 -0.075 0.000 2.466 660 A HA 0.182 4.503 4.320 0.001 0.000 0.238 660 A C 0.080 177.600 177.584 -0.106 0.000 1.074 660 A CA -0.082 51.926 52.037 -0.049 0.000 0.774 660 A CB 0.315 19.303 19.000 -0.020 0.000 1.015 660 A HN 0.223 nan 8.150 nan 0.000 0.498 661 R N -0.155 120.316 120.500 -0.049 0.000 2.594 661 R HA 0.230 4.570 4.340 0.001 0.000 0.272 661 R C -1.152 175.056 176.300 -0.154 0.000 1.074 661 R CA 0.016 56.037 56.100 -0.131 0.000 1.105 661 R CB 0.300 30.487 30.300 -0.188 0.000 1.008 661 R HN 0.680 nan 8.270 nan 0.000 0.472 662 Y N 1.914 122.080 120.300 -0.225 0.000 2.377 662 Y HA 0.092 4.643 4.550 0.001 0.000 0.330 662 Y C 0.351 175.782 175.900 -0.782 0.000 1.108 662 Y CA 0.234 58.102 58.100 -0.386 0.000 1.308 662 Y CB 0.531 38.758 38.460 -0.388 0.000 1.216 662 Y HN 0.531 nan 8.280 nan 0.000 0.518 663 H N 2.229 120.761 119.070 -0.896 0.000 2.693 663 H HA 0.635 5.192 4.556 0.001 0.000 0.348 663 H C -1.122 173.276 175.328 -1.550 0.000 1.222 663 H CA -1.352 54.007 56.048 -1.148 0.000 1.270 663 H CB 1.024 30.275 29.762 -0.851 0.000 1.798 663 H HN 0.452 nan 8.280 nan 0.000 0.592 664 F N -1.216 118.514 119.950 -0.366 0.000 2.620 664 F HA 0.645 5.173 4.527 0.000 0.000 0.320 664 F C 0.799 176.633 175.800 0.057 0.000 1.069 664 F CA -0.018 57.860 58.000 -0.203 0.000 0.953 664 F CB 2.303 41.216 39.000 -0.145 0.000 1.322 664 F HN 0.852 nan 8.300 nan 0.000 0.479 665 G N -0.005 109.004 108.800 0.349 0.000 2.265 665 G HA2 0.271 4.231 3.960 0.001 0.000 0.246 665 G HA3 0.271 4.231 3.960 0.001 0.000 0.246 665 G C -1.528 173.605 174.900 0.388 0.000 1.299 665 G CA -0.437 44.814 45.100 0.251 0.000 1.117 665 G HN 1.207 nan 8.290 nan 0.000 0.485 666 V N -1.540 118.576 119.914 0.337 0.000 3.267 666 V HA 0.918 5.038 4.120 0.001 0.000 0.317 666 V C 0.369 176.589 176.094 0.210 0.000 1.131 666 V CA -1.200 61.305 62.300 0.341 0.000 1.031 666 V CB 1.549 33.531 31.823 0.266 0.000 1.159 666 V HN 0.972 nan 8.190 nan 0.000 0.454 667 I N 0.540 121.203 120.570 0.155 0.000 2.509 667 I HA 0.597 4.768 4.170 0.001 0.000 0.293 667 I C 1.285 177.381 176.117 -0.035 0.000 1.020 667 I CA -0.413 60.872 61.300 -0.025 0.000 1.088 667 I CB 1.987 39.893 38.000 -0.156 0.000 1.267 667 I HN 0.852 nan 8.210 nan 0.000 0.430 668 A N 4.123 126.907 122.820 -0.060 0.000 1.883 668 A HA -0.220 4.100 4.320 0.001 0.000 0.217 668 A C 1.957 179.374 177.584 -0.279 0.000 1.186 668 A CA 1.794 53.767 52.037 -0.106 0.000 0.624 668 A CB -0.428 18.577 19.000 0.009 0.000 0.822 668 A HN 0.832 nan 8.150 nan 0.000 0.444 669 Q N -0.901 118.696 119.800 -0.337 0.000 2.119 669 Q HA -0.182 4.159 4.340 0.001 0.000 0.201 669 Q C 2.209 178.095 176.000 -0.191 0.000 0.972 669 Q CA 1.833 57.408 55.803 -0.380 0.000 0.847 669 Q CB -0.275 28.293 28.738 -0.282 0.000 0.903 669 Q HN 0.869 nan 8.270 nan 0.000 0.433 670 Q N 0.648 120.380 119.800 -0.112 0.000 2.084 670 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 670 Q C 1.665 177.644 176.000 -0.035 0.000 0.978 670 Q CA 1.628 57.409 55.803 -0.038 0.000 0.844 670 Q CB -0.225 28.540 28.738 0.044 0.000 0.898 670 Q HN 0.471 nan 8.270 nan 0.000 0.426 671 I N -0.321 120.205 120.570 -0.074 0.000 2.252 671 I HA -0.210 3.960 4.170 0.001 0.000 0.245 671 I C 2.096 178.178 176.117 -0.059 0.000 1.102 671 I CA 0.627 61.877 61.300 -0.083 0.000 1.385 671 I CB -0.226 37.676 38.000 -0.164 0.000 1.064 671 I HN 0.109 nan 8.210 nan 0.000 0.414 672 V N 1.199 121.037 119.914 -0.128 0.000 2.214 672 V HA -0.331 3.790 4.120 0.001 0.000 0.245 672 V C 2.423 178.552 176.094 0.057 0.000 1.047 672 V CA 2.012 64.273 62.300 -0.064 0.000 0.998 672 V CB -0.788 30.944 31.823 -0.152 0.000 0.633 672 V HN 0.377 nan 8.190 nan 0.000 0.446 673 K N 0.226 120.630 120.400 0.006 0.000 2.127 673 K HA -0.219 4.101 4.320 0.001 0.000 0.208 673 K C 1.976 178.624 176.600 0.080 0.000 1.047 673 K CA 2.031 58.338 56.287 0.035 0.000 0.927 673 K CB -0.608 31.889 32.500 -0.005 0.000 0.716 673 K HN 0.622 nan 8.250 nan 0.000 0.450 674 V N -2.424 117.560 119.914 0.117 0.000 2.649 674 V HA -0.066 4.054 4.120 0.001 0.000 0.248 674 V C 1.900 178.093 176.094 0.165 0.000 1.054 674 V CA 0.939 63.306 62.300 0.112 0.000 1.073 674 V CB -0.774 31.085 31.823 0.060 0.000 0.699 674 V HN 0.094 nan 8.190 nan 0.000 0.463 675 F N 1.218 121.188 119.950 0.032 0.000 2.186 675 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 675 F C 2.678 178.529 175.800 0.086 0.000 1.090 675 F CA 1.960 60.006 58.000 0.078 0.000 1.307 675 F CB -0.045 39.034 39.000 0.130 0.000 1.019 675 F HN 0.158 nan 8.300 nan 0.000 0.489 676 E N -0.277 120.077 120.200 0.257 0.000 2.358 676 E HA -0.152 4.198 4.350 0.001 0.000 0.195 676 E C 0.791 177.450 176.600 0.098 0.000 1.010 676 E CA 0.496 56.996 56.400 0.166 0.000 0.856 676 E CB -0.075 29.713 29.700 0.146 0.000 0.795 676 E HN 0.284 nan 8.360 nan 0.000 0.504 677 D N 0.544 120.992 120.400 0.079 0.000 2.352 677 D HA -0.028 4.613 4.640 0.001 0.000 0.232 677 D C 0.287 176.594 176.300 0.012 0.000 1.055 677 D CA 0.686 54.708 54.000 0.036 0.000 0.891 677 D CB 0.166 40.978 40.800 0.021 0.000 0.897 677 D HN 0.154 nan 8.370 nan 0.000 0.529 678 E N -1.693 118.518 120.200 0.018 0.000 2.948 678 E HA 0.259 4.609 4.350 0.001 0.000 0.186 678 E C 0.888 177.504 176.600 0.028 0.000 0.951 678 E CA 0.068 56.466 56.400 -0.005 0.000 1.308 678 E CB 1.056 30.718 29.700 -0.064 0.000 1.037 678 E HN 0.092 nan 8.360 nan 0.000 0.469 679 G N 1.343 110.179 108.800 0.060 0.000 2.205 679 G HA2 -0.297 3.664 3.960 0.001 0.000 0.261 679 G HA3 -0.297 3.664 3.960 0.001 0.000 0.261 679 G C 0.313 175.281 174.900 0.113 0.000 0.980 679 G CA 0.786 45.931 45.100 0.073 0.000 0.632 679 G HN 0.292 nan 8.290 nan 0.000 0.533 680 L N -1.660 119.654 121.223 0.152 0.000 2.332 680 L HA 0.952 5.292 4.340 0.001 0.000 0.269 680 L C 0.066 177.152 176.870 0.360 0.000 1.016 680 L CA -0.733 54.259 54.840 0.254 0.000 0.809 680 L CB 2.062 44.293 42.059 0.287 0.000 1.280 680 L HN 0.101 nan 8.230 nan 0.000 0.447 681 S N -0.068 115.888 115.700 0.426 0.000 2.449 681 S HA 0.615 5.085 4.470 0.001 0.000 0.310 681 S C 0.786 175.700 174.600 0.523 0.000 1.096 681 S CA -0.043 58.409 58.200 0.420 0.000 1.095 681 S CB 1.670 65.049 63.200 0.300 0.000 1.007 681 S HN 0.879 nan 8.310 nan 0.000 0.474 682 A N 4.362 127.376 122.820 0.323 0.000 2.070 682 A HA 0.063 4.383 4.320 0.001 0.000 0.220 682 A C 1.334 178.924 177.584 0.011 0.000 1.159 682 A CA 1.233 53.203 52.037 -0.111 0.000 0.656 682 A CB -0.658 17.966 19.000 -0.627 0.000 0.800 682 A HN 0.837 nan 8.150 nan 0.000 0.453 683 F N 0.351 120.362 119.950 0.101 0.000 2.325 683 F HA -0.095 4.433 4.527 0.002 0.000 0.299 683 F C 1.604 177.410 175.800 0.011 0.000 1.090 683 F CA 1.180 59.223 58.000 0.072 0.000 1.392 683 F CB -0.036 39.005 39.000 0.069 0.000 1.053 683 F HN 0.179 nan 8.300 nan 0.000 0.521 684 D N -1.270 119.197 120.400 0.112 0.000 2.378 684 D HA -0.148 4.492 4.640 0.001 0.000 0.222 684 D C 0.775 176.743 176.300 -0.552 0.000 0.980 684 D CA 1.223 55.066 54.000 -0.261 0.000 0.907 684 D CB -0.224 40.302 40.800 -0.456 0.000 0.899 684 D HN 0.386 nan 8.370 nan 0.000 0.527 685 Y N -1.475 118.887 120.300 0.103 0.000 2.588 685 Y HA 0.331 4.881 4.550 0.001 0.000 0.247 685 Y C 1.725 177.639 175.900 0.023 0.000 1.157 685 Y CA -0.149 57.988 58.100 0.063 0.000 1.215 685 Y CB 0.907 39.418 38.460 0.085 0.000 1.245 685 Y HN -0.056 nan 8.280 nan 0.000 0.534 686 G N 0.873 109.743 108.800 0.117 0.000 2.155 686 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 686 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 686 G C 0.875 175.799 174.900 0.041 0.000 0.983 686 G CA 0.753 45.902 45.100 0.081 0.000 0.676 686 G HN 0.443 nan 8.290 nan 0.000 0.528 687 L N -1.105 120.122 121.223 0.007 0.000 2.201 687 L HA 0.202 4.543 4.340 0.001 0.000 0.212 687 L C 1.207 178.031 176.870 -0.076 0.000 1.105 687 L CA 1.020 55.836 54.840 -0.040 0.000 0.775 687 L CB -0.238 41.765 42.059 -0.092 0.000 0.913 687 L HN 0.256 nan 8.230 nan 0.000 0.440 688 V N -2.016 117.779 119.914 -0.198 0.000 3.182 688 V HA 0.836 4.957 4.120 0.001 0.000 0.308 688 V C -0.107 175.895 176.094 -0.154 0.000 1.240 688 V CA -0.612 61.540 62.300 -0.248 0.000 1.063 688 V CB 1.840 33.375 31.823 -0.481 0.000 1.076 688 V HN 0.015 nan 8.190 nan 0.000 0.446 689 G N -0.325 108.518 108.800 0.070 0.000 2.660 689 G HA2 0.667 4.627 3.960 0.001 0.000 0.294 689 G HA3 0.667 4.627 3.960 0.001 0.000 0.294 689 G C -2.529 172.629 174.900 0.431 0.000 1.369 689 G CA -0.545 44.743 45.100 0.314 0.000 0.912 689 G HN 0.746 nan 8.290 nan 0.000 0.479 690 Y N 0.929 121.375 120.300 0.245 0.000 2.433 690 Y HA 0.551 5.102 4.550 0.002 0.000 0.337 690 Y C -1.447 174.444 175.900 -0.016 0.000 1.026 690 Y CA -0.925 57.152 58.100 -0.039 0.000 1.037 690 Y CB 2.139 40.474 38.460 -0.209 0.000 1.245 690 Y HN 0.486 nan 8.280 nan 0.000 0.443 691 D N 5.104 125.162 120.400 -0.570 0.000 2.738 691 D HA 0.264 4.904 4.640 0.001 0.000 0.237 691 D C -1.290 174.610 176.300 -0.666 0.000 1.123 691 D CA -0.514 53.252 54.000 -0.390 0.000 0.856 691 D CB 2.571 43.350 40.800 -0.035 0.000 1.552 691 D HN 0.594 nan 8.370 nan 0.000 0.480 692 E N 1.482 121.446 120.200 -0.392 0.000 2.367 692 E HA 0.528 4.878 4.350 0.001 0.000 0.273 692 E C -1.604 174.968 176.600 -0.046 0.000 0.903 692 E CA -0.720 55.427 56.400 -0.421 0.000 0.764 692 E CB 2.359 31.864 29.700 -0.324 0.000 1.252 692 E HN 0.561 nan 8.360 nan 0.000 0.446 693 W N 1.749 122.992 121.300 -0.094 0.000 3.060 693 W HA 0.658 5.318 4.660 0.001 0.000 0.346 693 W C -0.745 175.752 176.519 -0.036 0.000 1.194 693 W CA -0.789 56.520 57.345 -0.059 0.000 1.105 693 W CB 0.268 29.690 29.460 -0.062 0.000 1.487 693 W HN 0.222 nan 8.180 nan 0.000 0.592 694 E N 0.907 121.272 120.200 0.275 0.000 2.299 694 E HA 0.639 4.990 4.350 0.001 0.000 0.260 694 E C -0.468 176.269 176.600 0.227 0.000 0.944 694 E CA -1.108 55.383 56.400 0.153 0.000 0.815 694 E CB 1.421 31.175 29.700 0.091 0.000 1.252 694 E HN 0.671 nan 8.360 nan 0.000 0.418 695 A N 0.808 123.711 122.820 0.139 0.000 2.346 695 A HA 0.484 4.805 4.320 0.001 0.000 0.252 695 A C 0.275 177.909 177.584 0.082 0.000 1.089 695 A CA 0.072 52.184 52.037 0.125 0.000 0.797 695 A CB 0.098 19.147 19.000 0.081 0.000 1.047 695 A HN 0.647 nan 8.150 nan 0.000 0.494 696 T N -0.641 113.947 114.554 0.056 0.000 2.861 696 T HA 0.495 4.846 4.350 0.001 0.000 0.287 696 T C -0.334 174.376 174.700 0.017 0.000 1.003 696 T CA -0.756 61.359 62.100 0.026 0.000 0.977 696 T CB 1.101 69.969 68.868 -0.000 0.000 0.996 696 T HN 0.644 nan 8.240 nan 0.000 0.448 697 E N 2.221 122.432 120.200 0.018 0.000 2.492 697 E HA 0.014 4.364 4.350 0.001 0.000 0.266 697 E C -0.284 176.307 176.600 -0.016 0.000 1.047 697 E CA 0.632 57.045 56.400 0.022 0.000 0.968 697 E CB 0.384 30.106 29.700 0.037 0.000 0.960 697 E HN 0.693 nan 8.360 nan 0.000 0.452 698 D N 1.373 121.756 120.400 -0.029 0.000 2.357 698 D HA 0.069 4.709 4.640 0.001 0.000 0.242 698 D C -0.095 176.030 176.300 -0.292 0.000 1.153 698 D CA 0.243 54.139 54.000 -0.175 0.000 0.918 698 D CB 0.619 41.282 40.800 -0.229 0.000 1.181 698 D HN 0.200 nan 8.370 nan 0.000 0.435 699 E N 0.468 120.427 120.200 -0.402 0.000 2.133 699 E HA 0.170 4.521 4.350 0.001 0.000 0.274 699 E C -0.497 175.837 176.600 -0.444 0.000 0.930 699 E CA -0.314 55.907 56.400 -0.299 0.000 0.770 699 E CB 0.755 30.353 29.700 -0.170 0.000 1.104 699 E HN 0.536 nan 8.360 nan 0.000 0.403 700 Y N 1.409 121.707 120.300 -0.004 0.000 2.678 700 Y HA -0.025 4.525 4.550 0.001 0.000 0.274 700 Y C 1.860 177.758 175.900 -0.004 0.000 1.114 700 Y CA -0.087 58.011 58.100 -0.003 0.000 1.274 700 Y CB 0.131 38.590 38.460 -0.002 0.000 1.438 700 Y HN 0.490 nan 8.280 nan 0.000 0.493 701 D N -0.086 120.412 120.400 0.162 0.000 2.117 701 D HA -0.177 4.463 4.640 0.001 0.000 0.197 701 D C 2.326 178.681 176.300 0.091 0.000 0.987 701 D CA 1.753 55.843 54.000 0.151 0.000 0.829 701 D CB -0.068 40.783 40.800 0.086 0.000 0.961 701 D HN 0.243 nan 8.370 nan 0.000 0.460 702 S N -0.508 115.232 115.700 0.065 0.000 2.355 702 S HA -0.112 4.358 4.470 0.001 0.000 0.222 702 S C 1.214 175.827 174.600 0.023 0.000 1.031 702 S CA 1.128 59.350 58.200 0.036 0.000 0.993 702 S CB -0.019 63.197 63.200 0.028 0.000 0.859 702 S HN 0.239 nan 8.310 nan 0.000 0.453 703 E N -0.657 119.561 120.200 0.030 0.000 3.306 703 E HA 0.374 4.725 4.350 0.001 0.000 0.197 703 E C -0.097 176.513 176.600 0.016 0.000 0.980 703 E CA 0.111 56.520 56.400 0.016 0.000 1.259 703 E CB 0.769 30.477 29.700 0.014 0.000 1.112 703 E HN 0.571 nan 8.360 nan 0.000 0.458 704 G N 2.455 111.264 108.800 0.015 0.000 2.326 704 G HA2 -0.268 3.692 3.960 0.001 0.000 0.286 704 G HA3 -0.268 3.692 3.960 0.001 0.000 0.286 704 G C -0.676 174.273 174.900 0.082 0.000 1.096 704 G CA 0.178 45.289 45.100 0.018 0.000 1.003 704 G HN 0.390 nan 8.290 nan 0.000 0.503 705 N N -0.336 118.447 118.700 0.138 0.000 2.716 705 N HA 0.437 5.177 4.740 0.001 0.000 0.253 705 N C -0.040 175.571 175.510 0.168 0.000 1.170 705 N CA -0.871 52.256 53.050 0.128 0.000 0.807 705 N CB 1.623 40.151 38.487 0.068 0.000 1.183 705 N HN 0.349 nan 8.380 nan 0.000 0.524 706 L N 2.164 123.505 121.223 0.197 0.000 2.745 706 L HA -0.039 4.301 4.340 0.001 0.000 0.273 706 L C 0.761 177.575 176.870 -0.094 0.000 1.156 706 L CA 0.086 54.881 54.840 -0.076 0.000 0.982 706 L CB 0.341 42.352 42.059 -0.081 0.000 1.295 706 L HN 0.431 nan 8.230 nan 0.000 0.483 707 V N 3.565 123.403 119.914 -0.126 0.000 2.270 707 V HA -0.086 4.034 4.120 0.001 0.000 0.245 707 V C 0.814 176.846 176.094 -0.102 0.000 1.043 707 V CA 1.777 64.027 62.300 -0.084 0.000 1.014 707 V CB -0.610 31.173 31.823 -0.067 0.000 0.645 707 V HN 0.943 nan 8.190 nan 0.000 0.447 708 E N -0.383 119.725 120.200 -0.153 0.000 2.388 708 E HA 0.309 4.659 4.350 0.001 0.000 0.280 708 E C -1.129 175.363 176.600 -0.181 0.000 1.019 708 E CA -0.894 55.423 56.400 -0.138 0.000 0.806 708 E CB 1.181 30.825 29.700 -0.093 0.000 1.246 708 E HN 0.332 nan 8.360 nan 0.000 0.443 709 K N 1.919 122.236 120.400 -0.140 0.000 2.412 709 K HA 0.422 4.742 4.320 0.001 0.000 0.281 709 K C 0.509 177.057 176.600 -0.088 0.000 1.027 709 K CA -0.076 56.139 56.287 -0.120 0.000 0.989 709 K CB 0.943 33.403 32.500 -0.067 0.000 0.935 709 K HN 0.530 nan 8.250 nan 0.000 0.475 710 G N 2.435 111.189 108.800 -0.076 0.000 2.525 710 G HA2 0.079 4.039 3.960 0.001 0.000 0.276 710 G HA3 0.079 4.039 3.960 0.001 0.000 0.276 710 G C -0.346 174.540 174.900 -0.023 0.000 1.388 710 G CA -0.600 44.471 45.100 -0.049 0.000 1.050 710 G HN 0.739 nan 8.290 nan 0.000 0.520 711 R N -1.277 119.219 120.500 -0.007 0.000 2.527 711 R HA 0.566 4.907 4.340 0.001 0.000 0.243 711 R C -0.232 176.122 176.300 0.091 0.000 1.206 711 R CA -0.454 55.662 56.100 0.027 0.000 1.134 711 R CB 0.836 31.130 30.300 -0.012 0.000 1.347 711 R HN 0.603 nan 8.270 nan 0.000 0.580 712 E N -0.613 119.696 120.200 0.182 0.000 2.429 712 E HA 0.433 4.784 4.350 0.001 0.000 0.276 712 E C -1.435 175.322 176.600 0.261 0.000 0.953 712 E CA -1.034 55.471 56.400 0.175 0.000 0.787 712 E CB 1.844 31.609 29.700 0.108 0.000 1.307 712 E HN 0.734 nan 8.360 nan 0.000 0.458 713 A N 0.601 123.480 122.820 0.099 0.000 2.587 713 A HA 0.453 4.773 4.320 0.001 0.000 0.233 713 A C 0.402 177.786 177.584 -0.333 0.000 1.049 713 A CA 1.254 53.251 52.037 -0.067 0.000 0.754 713 A CB -0.160 18.794 19.000 -0.075 0.000 0.977 713 A HN 0.630 nan 8.150 nan 0.000 0.509 714 G N 0.673 108.868 108.800 -1.008 0.000 2.548 714 G HA2 0.644 4.604 3.960 0.001 0.000 0.301 714 G HA3 0.644 4.604 3.960 0.001 0.000 0.301 714 G C -1.370 172.483 174.900 -1.744 0.000 1.349 714 G CA -0.224 44.015 45.100 -1.435 0.000 0.792 714 G HN 1.920 nan 8.290 nan 0.000 0.481 715 N N -1.558 116.262 118.700 -1.467 0.000 3.217 715 N HA 0.506 5.246 4.740 0.001 0.000 0.236 715 N C -1.106 174.073 175.510 -0.551 0.000 1.136 715 N CA -0.780 51.681 53.050 -0.981 0.000 0.997 715 N CB 1.672 39.804 38.487 -0.592 0.000 1.658 715 N HN 1.243 nan 8.380 nan 0.000 0.527 716 I N -2.209 118.091 120.570 -0.449 0.000 2.827 716 I HA 0.558 4.728 4.170 0.001 0.000 0.298 716 I C -1.274 174.750 176.117 -0.155 0.000 1.235 716 I CA -0.827 60.386 61.300 -0.143 0.000 1.021 716 I CB 0.839 38.879 38.000 0.066 0.000 1.259 716 I HN 0.667 nan 8.210 nan 0.000 0.427 717 Y N 2.360 122.728 120.300 0.113 0.000 2.282 717 Y HA 0.644 5.194 4.550 -0.000 0.000 0.335 717 Y C 0.782 176.747 175.900 0.109 0.000 1.335 717 Y CA 0.506 58.715 58.100 0.183 0.000 1.529 717 Y CB 1.135 39.702 38.460 0.179 0.000 1.429 717 Y HN 0.737 nan 8.280 nan 0.000 0.563 718 S N 0.570 116.460 115.700 0.318 0.000 2.542 718 S HA 0.464 4.934 4.470 0.001 0.000 0.276 718 S C -1.302 173.381 174.600 0.139 0.000 1.148 718 S CA -0.889 57.422 58.200 0.184 0.000 0.886 718 S CB 1.117 64.407 63.200 0.150 0.000 1.109 718 S HN 0.568 nan 8.310 nan 0.000 0.458 719 I N -0.478 120.161 120.570 0.116 0.000 2.863 719 I HA 0.768 4.938 4.170 0.001 0.000 0.311 719 I C -0.664 175.512 176.117 0.098 0.000 1.026 719 I CA -0.978 60.379 61.300 0.096 0.000 1.077 719 I CB 1.287 39.360 38.000 0.122 0.000 1.262 719 I HN 0.371 nan 8.210 nan 0.000 0.461 720 R N 3.312 123.865 120.500 0.089 0.000 2.272 720 R HA 0.333 4.673 4.340 0.001 0.000 0.323 720 R C -2.326 174.037 176.300 0.105 0.000 1.002 720 R CA -1.711 54.443 56.100 0.090 0.000 0.900 720 R CB 1.297 31.641 30.300 0.073 0.000 1.151 720 R HN 0.489 nan 8.270 nan 0.000 0.507 721 P HA -0.082 nan 4.420 nan 0.000 0.217 721 P C 1.121 178.489 177.300 0.113 0.000 1.150 721 P CA 1.213 64.386 63.100 0.120 0.000 0.832 721 P CB 0.342 32.111 31.700 0.115 0.000 0.787 722 T N -0.650 113.986 114.554 0.136 0.000 2.867 722 T HA -0.134 4.217 4.350 0.001 0.000 0.268 722 T C 1.772 176.667 174.700 0.325 0.000 1.057 722 T CA 1.464 63.695 62.100 0.219 0.000 1.136 722 T CB -0.459 68.555 68.868 0.243 0.000 0.874 722 T HN 0.191 nan 8.240 nan 0.000 0.466 723 E N 0.279 120.590 120.200 0.185 0.000 2.046 723 E HA -0.073 4.278 4.350 0.001 0.000 0.190 723 E C 2.278 178.894 176.600 0.026 0.000 0.982 723 E CA 1.077 57.552 56.400 0.125 0.000 0.800 723 E CB -0.544 29.192 29.700 0.060 0.000 0.756 723 E HN 0.447 nan 8.360 nan 0.000 0.449 724 C N 0.801 120.097 119.300 -0.006 0.000 2.413 724 C HA -0.118 4.342 4.460 0.001 0.000 0.276 724 C C 2.618 177.524 174.990 -0.139 0.000 1.248 724 C CA 1.019 59.952 59.018 -0.141 0.000 1.742 724 C CB -0.970 26.881 27.740 0.186 0.000 2.017 724 C HN 0.533 nan 8.230 nan 0.000 0.481 725 Q N -1.088 118.706 119.800 -0.009 0.000 2.119 725 Q HA -0.199 4.141 4.340 0.001 0.000 0.201 725 Q C 2.011 177.898 176.000 -0.188 0.000 0.972 725 Q CA 1.645 57.396 55.803 -0.086 0.000 0.847 725 Q CB -0.186 28.465 28.738 -0.145 0.000 0.903 725 Q HN 0.824 nan 8.270 nan 0.000 0.433 726 W N 0.235 121.473 121.300 -0.103 0.000 2.402 726 W HA -0.133 4.527 4.660 0.001 0.000 0.286 726 W C 1.861 178.272 176.519 -0.180 0.000 1.221 726 W CA 0.192 57.474 57.345 -0.105 0.000 1.257 726 W CB -0.302 29.110 29.460 -0.080 0.000 1.120 726 W HN 0.155 nan 8.180 nan 0.000 0.551 727 L N 0.612 121.737 121.223 -0.164 0.000 2.217 727 L HA -0.091 4.250 4.340 0.001 0.000 0.211 727 L C 2.167 178.786 176.870 -0.418 0.000 1.107 727 L CA 1.884 56.478 54.840 -0.410 0.000 0.783 727 L CB -0.771 40.788 42.059 -0.833 0.000 0.919 727 L HN -0.066 nan 8.230 nan 0.000 0.442 728 E N -1.040 118.994 120.200 -0.276 0.000 2.216 728 E HA -0.143 4.208 4.350 0.001 0.000 0.192 728 E C 2.078 178.720 176.600 0.070 0.000 0.988 728 E CA 1.141 57.605 56.400 0.106 0.000 0.834 728 E CB -0.096 29.824 29.700 0.366 0.000 0.772 728 E HN 0.460 nan 8.360 nan 0.000 0.479 729 M N -0.405 119.184 119.600 -0.019 0.000 2.254 729 M HA 0.004 4.485 4.480 0.001 0.000 0.265 729 M C 2.247 178.562 176.300 0.025 0.000 1.066 729 M CA 1.234 56.520 55.300 -0.024 0.000 1.123 729 M CB -0.157 32.372 32.600 -0.118 0.000 1.388 729 M HN 0.235 nan 8.290 nan 0.000 0.425 730 A N -0.280 122.561 122.820 0.035 0.000 1.873 730 A HA -0.204 4.116 4.320 0.001 0.000 0.215 730 A C 2.366 179.976 177.584 0.044 0.000 1.186 730 A CA 1.708 53.771 52.037 0.042 0.000 0.616 730 A CB -1.391 17.625 19.000 0.027 0.000 0.823 730 A HN 0.618 nan 8.150 nan 0.000 0.442 731 C N -0.470 118.868 119.300 0.063 0.000 2.413 731 C HA -0.146 4.314 4.460 0.001 0.000 0.276 731 C C 2.823 177.859 174.990 0.075 0.000 1.236 731 C CA 1.643 60.722 59.018 0.102 0.000 1.735 731 C CB -1.243 26.632 27.740 0.225 0.000 2.031 731 C HN 0.631 nan 8.230 nan 0.000 0.474 732 M N -0.397 119.248 119.600 0.076 0.000 2.067 732 M HA -0.158 4.322 4.480 0.001 0.000 0.260 732 M C 2.528 178.847 176.300 0.033 0.000 1.069 732 M CA 1.840 57.170 55.300 0.050 0.000 1.117 732 M CB -0.835 31.794 32.600 0.048 0.000 1.334 732 M HN 0.400 nan 8.290 nan 0.000 0.407 733 R N 0.110 120.630 120.500 0.032 0.000 2.139 733 R HA -0.183 4.158 4.340 0.001 0.000 0.243 733 R C 2.273 178.587 176.300 0.024 0.000 1.145 733 R CA 1.599 57.715 56.100 0.027 0.000 0.976 733 R CB -0.138 30.181 30.300 0.033 0.000 0.866 733 R HN 0.293 nan 8.270 nan 0.000 0.449 734 R N 0.057 120.573 120.500 0.027 0.000 2.140 734 R HA -0.012 4.329 4.340 0.001 0.000 0.213 734 R C 1.822 178.131 176.300 0.015 0.000 1.059 734 R CA 0.834 56.946 56.100 0.020 0.000 1.000 734 R CB 0.166 30.479 30.300 0.022 0.000 0.910 734 R HN 0.074 nan 8.270 nan 0.000 0.455 735 K N 0.346 120.756 120.400 0.017 0.000 2.062 735 K HA -0.098 4.222 4.320 0.001 0.000 0.205 735 K C 1.934 178.537 176.600 0.005 0.000 1.051 735 K CA 0.674 56.966 56.287 0.008 0.000 0.941 735 K CB -0.101 32.403 32.500 0.006 0.000 0.719 735 K HN 0.069 nan 8.250 nan 0.000 0.440 736 L N 2.252 123.480 121.223 0.009 0.000 2.079 736 L HA -0.180 4.160 4.340 0.001 0.000 0.210 736 L C 0.979 177.852 176.870 0.004 0.000 1.081 736 L CA 1.842 56.685 54.840 0.006 0.000 0.752 736 L CB -0.851 41.212 42.059 0.008 0.000 0.896 736 L HN 0.200 nan 8.230 nan 0.000 0.433 737 E N 1.095 121.298 120.200 0.007 0.000 2.773 737 E HA -0.007 4.343 4.350 0.001 0.000 0.302 737 E C -0.146 176.456 176.600 0.002 0.000 1.574 737 E CA 0.058 56.461 56.400 0.005 0.000 1.775 737 E CB -0.778 28.927 29.700 0.008 0.000 1.413 737 E HN 0.501 nan 8.360 nan 0.000 0.471 738 R N 1.405 121.905 120.500 0.000 0.000 2.837 738 R HA 0.487 4.827 4.340 0.001 0.000 0.245 738 R C -1.091 175.207 176.300 -0.004 0.000 1.712 738 R CA -0.491 55.607 56.100 -0.002 0.000 1.539 738 R CB 0.094 30.392 30.300 -0.004 0.000 1.490 738 R HN 0.314 nan 8.270 nan 0.000 0.667 739 L N 0.000 121.221 121.223 -0.003 0.000 2.949 739 L HA 0.000 4.340 4.340 0.001 0.000 0.249 739 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 739 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 739 L HN 0.000 nan 8.230 nan 0.000 0.502