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 2zc3_1_C 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 -0.001 0.000 0.836 626 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 627 L N -1.044 120.177 121.223 -0.002 0.000 4.759 627 L HA -0.254 4.083 4.340 -0.005 0.000 0.419 627 L C 1.282 178.151 176.870 -0.002 0.000 1.093 627 L CA 0.959 55.798 54.840 -0.002 0.000 1.037 627 L CB -1.658 40.399 42.059 -0.003 0.000 2.095 627 L HN 0.852 nan 8.230 nan 0.000 0.739 628 E N 1.101 121.301 120.200 -0.001 0.000 2.097 628 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 628 E C 2.068 178.667 176.600 -0.001 0.000 1.000 628 E CA 1.978 58.378 56.400 -0.001 0.000 0.804 628 E CB -0.099 29.600 29.700 -0.001 0.000 0.740 628 E HN 0.747 nan 8.360 nan 0.000 0.454 629 Q N 0.150 119.950 119.800 -0.001 0.000 2.403 629 Q HA 0.031 4.368 4.340 -0.005 0.000 0.203 629 Q C -0.173 175.827 176.000 -0.000 0.000 0.932 629 Q CA 0.236 56.039 55.803 -0.000 0.000 0.945 629 Q CB 0.286 29.024 28.738 -0.000 0.000 1.045 629 Q HN 0.064 nan 8.270 nan 0.000 0.511 630 V N 2.781 122.695 119.914 -0.000 0.000 2.318 630 V HA 0.180 4.297 4.120 -0.005 0.000 0.271 630 V C 0.801 176.895 176.094 0.000 0.000 1.030 630 V CA 0.132 62.432 62.300 0.000 0.000 0.844 630 V CB 1.046 32.868 31.823 -0.000 0.000 1.015 630 V HN 0.344 nan 8.190 nan 0.000 0.460 631 S N 2.243 117.944 115.700 0.001 0.000 2.524 631 S HA 0.178 4.646 4.470 -0.005 0.000 0.222 631 S C 0.657 175.258 174.600 0.002 0.000 1.040 631 S CA -0.273 57.927 58.200 0.001 0.000 0.915 631 S CB 0.079 63.279 63.200 0.000 0.000 0.831 631 S HN 0.641 nan 8.310 nan 0.000 0.492 632 Q N 1.587 121.388 119.800 0.003 0.000 2.364 632 Q HA 0.199 4.537 4.340 -0.005 0.000 0.267 632 Q C -0.562 175.441 176.000 0.006 0.000 0.999 632 Q CA 0.463 56.268 55.803 0.004 0.000 0.886 632 Q CB 0.483 29.224 28.738 0.005 0.000 1.243 632 Q HN 0.488 nan 8.270 nan 0.000 0.415 633 Q N 1.412 121.217 119.800 0.008 0.000 2.325 633 Q HA 0.271 4.608 4.340 -0.005 0.000 0.262 633 Q C -0.725 175.286 176.000 0.019 0.000 0.968 633 Q CA -0.423 55.386 55.803 0.011 0.000 0.877 633 Q CB 1.703 30.448 28.738 0.011 0.000 1.253 633 Q HN 0.558 nan 8.270 nan 0.000 0.448 634 S N 4.447 120.159 115.700 0.020 0.000 2.552 634 S HA 0.104 4.572 4.470 -0.005 0.000 0.289 634 S C -1.775 172.858 174.600 0.055 0.000 1.304 634 S CA -0.813 57.407 58.200 0.032 0.000 1.063 634 S CB -0.170 63.047 63.200 0.028 0.000 0.848 634 S HN 0.450 nan 8.310 nan 0.000 0.499 635 P HA 0.239 nan 4.420 nan 0.000 0.274 635 P C -1.206 176.189 177.300 0.158 0.000 1.231 635 P CA -0.260 62.887 63.100 0.079 0.000 0.790 635 P CB 0.310 32.037 31.700 0.045 0.000 0.951 636 Y N 3.026 123.325 120.300 -0.003 0.000 2.298 636 Y HA 0.342 4.889 4.550 -0.005 0.000 0.322 636 Y C -2.857 173.041 175.900 -0.002 0.000 1.138 636 Y CA -2.481 55.618 58.100 -0.002 0.000 1.127 636 Y CB 1.886 40.345 38.460 -0.002 0.000 1.178 636 Y HN 0.248 nan 8.280 nan 0.000 0.428 637 P HA 0.164 nan 4.420 nan 0.000 0.278 637 P C -0.472 176.457 177.300 -0.618 0.000 1.238 637 P CA -0.460 62.394 63.100 -0.410 0.000 0.794 637 P CB 1.131 32.672 31.700 -0.265 0.000 0.955 638 M N 4.872 124.284 119.600 -0.312 0.000 2.307 638 M HA 0.261 4.738 4.480 -0.005 0.000 0.346 638 M C -2.420 173.768 176.300 -0.185 0.000 1.552 638 M CA -1.940 53.231 55.300 -0.214 0.000 1.116 638 M CB -0.575 31.973 32.600 -0.087 0.000 1.889 638 M HN 0.140 nan 8.290 nan 0.000 0.460 639 P HA 0.063 nan 4.420 nan 0.000 0.271 639 P C -0.854 176.414 177.300 -0.053 0.000 1.244 639 P CA -0.312 62.733 63.100 -0.091 0.000 0.793 639 P CB 0.448 32.131 31.700 -0.028 0.000 0.984 640 S N -0.135 115.542 115.700 -0.039 0.000 2.568 640 S HA 0.080 4.547 4.470 -0.005 0.000 0.282 640 S C 1.132 175.719 174.600 -0.021 0.000 1.338 640 S CA -0.359 57.824 58.200 -0.029 0.000 1.045 640 S CB -0.200 62.985 63.200 -0.025 0.000 0.873 640 S HN 0.309 nan 8.310 nan 0.000 0.516 641 V N 1.841 121.740 119.914 -0.024 0.000 3.660 641 V HA 0.401 4.518 4.120 -0.005 0.000 0.276 641 V C 0.654 176.733 176.094 -0.025 0.000 1.317 641 V CA 0.032 62.317 62.300 -0.024 0.000 1.097 641 V CB -0.719 31.084 31.823 -0.034 0.000 0.863 641 V HN 0.653 nan 8.190 nan 0.000 0.438 642 K N 1.488 121.874 120.400 -0.024 0.000 2.326 642 K HA 0.153 4.470 4.320 -0.005 0.000 0.275 642 K C 0.190 176.780 176.600 -0.016 0.000 1.018 642 K CA 0.504 56.778 56.287 -0.022 0.000 0.962 642 K CB 0.227 32.715 32.500 -0.021 0.000 0.953 642 K HN 0.290 nan 8.250 nan 0.000 0.475 643 D N 0.773 121.165 120.400 -0.015 0.000 2.911 643 D HA -0.230 4.408 4.640 -0.005 0.000 0.227 643 D C -0.546 175.750 176.300 -0.006 0.000 1.164 643 D CA 1.122 55.117 54.000 -0.010 0.000 0.782 643 D CB -0.942 39.853 40.800 -0.008 0.000 1.094 643 D HN 0.455 nan 8.370 nan 0.000 0.425 644 I N 0.085 120.651 120.570 -0.007 0.000 2.656 644 I HA 0.211 4.379 4.170 -0.005 0.000 0.292 644 I C 0.061 176.177 176.117 -0.002 0.000 1.144 644 I CA -0.567 60.732 61.300 -0.001 0.000 1.038 644 I CB 1.692 39.694 38.000 0.002 0.000 1.244 644 I HN -0.015 nan 8.210 nan 0.000 0.420 645 S N 6.257 121.959 115.700 0.003 0.000 2.592 645 S HA 0.400 4.867 4.470 -0.005 0.000 0.271 645 S C -2.043 172.563 174.600 0.008 0.000 1.326 645 S CA -0.796 57.407 58.200 0.004 0.000 1.024 645 S CB 1.156 64.361 63.200 0.007 0.000 0.921 645 S HN 0.494 nan 8.310 nan 0.000 0.527 646 P HA -0.039 nan 4.420 nan 0.000 0.215 646 P C 1.737 179.051 177.300 0.023 0.000 1.157 646 P CA 1.822 64.931 63.100 0.017 0.000 0.874 646 P CB -0.489 31.223 31.700 0.021 0.000 0.790 647 G N -0.351 108.462 108.800 0.022 0.000 2.418 647 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.217 647 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.217 647 G C 1.322 176.235 174.900 0.022 0.000 1.158 647 G CA 0.934 46.048 45.100 0.024 0.000 0.771 647 G HN 0.174 nan 8.290 nan 0.000 0.545 648 D N -0.065 120.346 120.400 0.019 0.000 2.144 648 D HA -0.077 4.560 4.640 -0.005 0.000 0.199 648 D C 2.399 178.713 176.300 0.024 0.000 0.984 648 D CA 0.512 54.524 54.000 0.019 0.000 0.834 648 D CB -0.203 40.606 40.800 0.015 0.000 0.955 648 D HN 0.240 nan 8.370 nan 0.000 0.465 649 L N 0.898 122.136 121.223 0.025 0.000 2.027 649 L HA -0.045 4.292 4.340 -0.005 0.000 0.206 649 L C 2.187 179.081 176.870 0.040 0.000 1.074 649 L CA 1.772 56.633 54.840 0.034 0.000 0.745 649 L CB -0.858 41.218 42.059 0.028 0.000 0.898 649 L HN -0.030 nan 8.230 nan 0.000 0.433 650 A N -0.647 122.193 122.820 0.033 0.000 1.884 650 A HA -0.361 3.956 4.320 -0.005 0.000 0.219 650 A C 2.323 179.922 177.584 0.026 0.000 1.197 650 A CA 2.294 54.350 52.037 0.031 0.000 0.637 650 A CB -1.027 17.991 19.000 0.030 0.000 0.827 650 A HN 0.625 nan 8.150 nan 0.000 0.450 651 E N -0.887 119.327 120.200 0.023 0.000 2.070 651 E HA -0.302 4.046 4.350 -0.005 0.000 0.197 651 E C 2.044 178.653 176.600 0.015 0.000 1.004 651 E CA 1.714 58.124 56.400 0.017 0.000 0.805 651 E CB -0.117 29.593 29.700 0.016 0.000 0.744 651 E HN 0.641 nan 8.360 nan 0.000 0.451 652 E N 0.472 120.690 120.200 0.030 0.000 2.072 652 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 652 E C 2.121 178.746 176.600 0.041 0.000 0.985 652 E CA 1.072 57.498 56.400 0.043 0.000 0.801 652 E CB -0.300 29.442 29.700 0.069 0.000 0.750 652 E HN 0.319 nan 8.360 nan 0.000 0.452 653 L N 0.068 121.328 121.223 0.061 0.000 2.042 653 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 653 L C 2.747 179.588 176.870 -0.048 0.000 1.076 653 L CA 1.610 56.480 54.840 0.050 0.000 0.749 653 L CB -0.429 41.678 42.059 0.081 0.000 0.893 653 L HN 0.090 nan 8.230 nan 0.000 0.432 654 R N -0.298 120.186 120.500 -0.027 0.000 2.120 654 R HA -0.118 4.220 4.340 -0.005 0.000 0.234 654 R C 2.404 178.663 176.300 -0.068 0.000 1.123 654 R CA 0.969 57.044 56.100 -0.041 0.000 0.975 654 R CB -0.248 30.043 30.300 -0.016 0.000 0.866 654 R HN 0.356 nan 8.270 nan 0.000 0.446 655 R N 0.326 120.784 120.500 -0.069 0.000 2.152 655 R HA -0.036 4.302 4.340 -0.005 0.000 0.232 655 R C 0.647 176.859 176.300 -0.146 0.000 1.117 655 R CA 0.882 56.934 56.100 -0.080 0.000 0.981 655 R CB -0.026 30.243 30.300 -0.052 0.000 0.870 655 R HN 0.260 nan 8.270 nan 0.000 0.451 656 N N 0.914 119.458 118.700 -0.260 0.000 2.453 656 N HA 0.119 4.856 4.740 -0.005 0.000 0.270 656 N C -0.239 175.060 175.510 -0.353 0.000 1.195 656 N CA 0.014 52.799 53.050 -0.442 0.000 0.902 656 N CB 0.750 38.597 38.487 -1.066 0.000 1.186 656 N HN 0.102 nan 8.380 nan 0.000 0.510 657 L N -0.665 120.445 121.223 -0.188 0.000 3.737 657 L HA -0.222 4.115 4.340 -0.005 0.000 0.418 657 L C -0.443 176.373 176.870 -0.091 0.000 1.216 657 L CA 0.276 55.048 54.840 -0.114 0.000 0.915 657 L CB -1.983 40.022 42.059 -0.091 0.000 1.834 657 L HN -0.028 nan 8.230 nan 0.000 0.943 658 V N -0.130 119.730 119.914 -0.091 0.000 2.612 658 V HA 0.277 4.394 4.120 -0.005 0.000 0.301 658 V C 0.652 176.737 176.094 -0.015 0.000 1.046 658 V CA -0.311 61.972 62.300 -0.028 0.000 0.946 658 V CB 1.860 33.698 31.823 0.024 0.000 1.003 658 V HN 0.217 nan 8.190 nan 0.000 0.459 659 Q N 4.999 124.794 119.800 -0.009 0.000 2.509 659 Q HA 0.326 4.664 4.340 -0.005 0.000 0.236 659 Q C -2.536 173.453 176.000 -0.018 0.000 1.073 659 Q CA -1.678 54.120 55.803 -0.009 0.000 0.867 659 Q CB 1.569 30.301 28.738 -0.009 0.000 1.181 659 Q HN 0.495 nan 8.270 nan 0.000 0.526 660 P HA 0.254 nan 4.420 nan 0.000 0.284 660 P C -0.597 176.693 177.300 -0.016 0.000 1.253 660 P CA -0.222 62.874 63.100 -0.007 0.000 0.800 660 P CB 1.265 32.975 31.700 0.017 0.000 0.961 661 I N 2.751 123.291 120.570 -0.050 0.000 2.420 661 I HA 0.215 4.382 4.170 -0.005 0.000 0.282 661 I C -0.149 175.974 176.117 0.011 0.000 1.019 661 I CA -1.039 60.231 61.300 -0.050 0.000 1.130 661 I CB 1.861 39.700 38.000 -0.269 0.000 1.262 661 I HN -0.031 nan 8.210 nan 0.000 0.454 662 V N 7.179 127.135 119.914 0.070 0.000 2.432 662 V HA 0.289 4.406 4.120 -0.005 0.000 0.275 662 V C 0.170 176.346 176.094 0.136 0.000 1.043 662 V CA -0.524 61.829 62.300 0.088 0.000 0.925 662 V CB 1.695 33.560 31.823 0.071 0.000 0.985 662 V HN 0.368 nan 8.190 nan 0.000 0.466 663 V N 4.792 124.795 119.914 0.148 0.000 2.357 663 V HA 0.909 5.026 4.120 -0.005 0.000 0.284 663 V C 0.563 176.734 176.094 0.128 0.000 1.018 663 V CA 0.434 62.844 62.300 0.184 0.000 0.841 663 V CB 0.660 32.636 31.823 0.253 0.000 0.991 663 V HN 1.332 nan 8.190 nan 0.000 0.437 664 G N 4.088 112.954 108.800 0.109 0.000 2.707 664 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.686 664 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.686 664 G C 0.240 175.174 174.900 0.058 0.000 1.315 664 G CA -0.091 45.054 45.100 0.076 0.000 0.832 664 G HN 1.286 nan 8.290 nan 0.000 0.573 665 T N -1.359 113.221 114.554 0.043 0.000 3.145 665 T HA 0.568 4.915 4.350 -0.005 0.000 0.255 665 T C 1.385 176.100 174.700 0.025 0.000 1.039 665 T CA 1.138 63.258 62.100 0.034 0.000 0.928 665 T CB 0.353 69.238 68.868 0.029 0.000 1.029 665 T HN 1.940 nan 8.240 nan 0.000 0.554 666 G N 0.305 109.119 108.800 0.024 0.000 2.636 666 G HA2 0.342 4.299 3.960 -0.005 0.000 0.246 666 G HA3 0.342 4.299 3.960 -0.005 0.000 0.246 666 G C 0.698 175.604 174.900 0.010 0.000 1.216 666 G CA 0.101 45.209 45.100 0.014 0.000 0.854 666 G HN 0.257 nan 8.290 nan 0.000 0.572 667 T N -0.954 113.603 114.554 0.004 0.000 3.022 667 T HA 0.237 4.584 4.350 -0.005 0.000 0.250 667 T C 0.845 175.543 174.700 -0.003 0.000 1.060 667 T CA 0.591 62.693 62.100 0.003 0.000 1.013 667 T CB -0.226 68.643 68.868 0.002 0.000 0.982 667 T HN 0.413 nan 8.240 nan 0.000 0.508 668 K N 0.635 121.030 120.400 -0.009 0.000 2.385 668 K HA 0.568 4.885 4.320 -0.005 0.000 0.248 668 K C -1.150 175.433 176.600 -0.027 0.000 0.955 668 K CA -0.838 55.438 56.287 -0.017 0.000 0.816 668 K CB 2.339 34.826 32.500 -0.021 0.000 1.250 668 K HN 0.103 nan 8.250 nan 0.000 0.434 669 I N 2.605 123.154 120.570 -0.036 0.000 2.352 669 I HA 0.059 4.226 4.170 -0.005 0.000 0.290 669 I C 1.316 177.379 176.117 -0.090 0.000 1.036 669 I CA 0.129 61.395 61.300 -0.056 0.000 1.336 669 I CB 0.895 38.866 38.000 -0.048 0.000 1.407 669 I HN 0.638 nan 8.210 nan 0.000 0.497 670 K N 5.032 125.356 120.400 -0.127 0.000 2.202 670 K HA 0.143 4.460 4.320 -0.005 0.000 0.201 670 K C 0.363 176.794 176.600 -0.282 0.000 1.051 670 K CA 0.612 56.795 56.287 -0.174 0.000 0.977 670 K CB 0.394 32.795 32.500 -0.165 0.000 0.792 670 K HN 0.723 nan 8.250 nan 0.000 0.469 671 N N -0.686 117.782 118.700 -0.387 0.000 2.745 671 N HA 0.080 4.817 4.740 -0.005 0.000 0.256 671 N C -2.084 173.138 175.510 -0.481 0.000 1.268 671 N CA -0.578 52.111 53.050 -0.602 0.000 0.887 671 N CB 1.903 39.631 38.487 -1.264 0.000 1.575 671 N HN 0.089 nan 8.380 nan 0.000 0.496 672 S N -0.181 115.376 115.700 -0.238 0.000 2.549 672 S HA 0.310 4.777 4.470 -0.005 0.000 0.280 672 S C 0.794 175.613 174.600 0.366 0.000 1.109 672 S CA -0.267 57.995 58.200 0.103 0.000 0.905 672 S CB 1.533 64.761 63.200 0.048 0.000 1.081 672 S HN 0.638 nan 8.310 nan 0.000 0.477 673 S N 1.685 117.654 115.700 0.448 0.000 2.383 673 S HA 0.173 4.640 4.470 -0.005 0.000 0.227 673 S C 0.909 175.597 174.600 0.147 0.000 1.026 673 S CA 0.481 58.851 58.200 0.284 0.000 0.981 673 S CB -0.628 62.604 63.200 0.053 0.000 0.818 673 S HN 1.499 nan 8.310 nan 0.000 0.472 674 A N 1.201 124.080 122.820 0.100 0.000 2.271 674 A HA 0.602 4.920 4.320 -0.005 0.000 0.317 674 A C -0.173 177.436 177.584 0.042 0.000 1.245 674 A CA -0.620 51.448 52.037 0.053 0.000 0.857 674 A CB 0.534 19.551 19.000 0.028 0.000 1.175 674 A HN 0.473 nan 8.150 nan 0.000 0.512 675 E N 1.558 121.777 120.200 0.032 0.000 2.373 675 E HA 0.120 4.467 4.350 -0.005 0.000 0.263 675 E C 0.149 176.742 176.600 -0.011 0.000 1.073 675 E CA -0.305 56.102 56.400 0.012 0.000 0.894 675 E CB 0.589 30.298 29.700 0.014 0.000 1.008 675 E HN 0.758 nan 8.360 nan 0.000 0.420 676 E N 1.266 121.453 120.200 -0.022 0.000 2.653 676 E HA -0.157 4.190 4.350 -0.005 0.000 0.264 676 E C 0.619 177.191 176.600 -0.047 0.000 0.949 676 E CA 1.145 57.521 56.400 -0.041 0.000 0.953 676 E CB 0.077 29.754 29.700 -0.038 0.000 0.925 676 E HN 0.769 nan 8.360 nan 0.000 0.475 677 G N 4.171 112.928 108.800 -0.072 0.000 2.299 677 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.237 677 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.237 677 G C 0.352 175.211 174.900 -0.069 0.000 1.027 677 G CA 0.345 45.401 45.100 -0.072 0.000 0.619 677 G HN 0.623 nan 8.290 nan 0.000 0.513 678 K N 1.296 121.664 120.400 -0.052 0.000 2.489 678 K HA 0.206 4.523 4.320 -0.005 0.000 0.278 678 K C 0.404 176.973 176.600 -0.051 0.000 1.000 678 K CA 0.055 56.320 56.287 -0.037 0.000 1.012 678 K CB 0.065 32.554 32.500 -0.018 0.000 0.903 678 K HN 0.328 nan 8.250 nan 0.000 0.485 679 N N 3.455 122.136 118.700 -0.032 0.000 2.518 679 N HA 0.135 4.872 4.740 -0.005 0.000 0.266 679 N C -1.192 174.327 175.510 0.014 0.000 1.196 679 N CA -0.159 52.879 53.050 -0.019 0.000 0.947 679 N CB 0.452 38.938 38.487 -0.002 0.000 1.098 679 N HN 0.388 nan 8.380 nan 0.000 0.450 680 L N 2.372 123.632 121.223 0.061 0.000 2.319 680 L HA 0.596 4.933 4.340 -0.005 0.000 0.281 680 L C 0.297 177.237 176.870 0.117 0.000 1.005 680 L CA -1.154 53.751 54.840 0.108 0.000 0.828 680 L CB 1.439 43.616 42.059 0.197 0.000 1.227 680 L HN 0.564 nan 8.230 nan 0.000 0.415 681 A N 5.058 127.916 122.820 0.063 0.000 2.366 681 A HA 0.550 4.867 4.320 -0.005 0.000 0.249 681 A C -2.296 175.309 177.584 0.034 0.000 1.084 681 A CA -1.075 50.987 52.037 0.043 0.000 0.794 681 A CB -0.367 18.646 19.000 0.021 0.000 1.034 681 A HN 0.462 nan 8.150 nan 0.000 0.491 682 P HA 0.057 nan 4.420 nan 0.000 0.264 682 P C -0.035 177.261 177.300 -0.006 0.000 1.183 682 P CA 0.470 63.566 63.100 -0.006 0.000 0.763 682 P CB 0.208 31.902 31.700 -0.010 0.000 0.807 683 N N -0.973 117.719 118.700 -0.013 0.000 2.900 683 N HA -0.221 4.516 4.740 -0.005 0.000 0.240 683 N C 0.254 175.759 175.510 -0.009 0.000 0.953 683 N CA 0.834 53.878 53.050 -0.011 0.000 0.950 683 N CB -1.333 37.150 38.487 -0.007 0.000 1.102 683 N HN 0.632 nan 8.380 nan 0.000 0.593 684 Q N 1.198 120.995 119.800 -0.004 0.000 2.315 684 Q HA 0.014 4.351 4.340 -0.005 0.000 0.289 684 Q C -0.161 175.825 176.000 -0.023 0.000 1.044 684 Q CA 0.585 56.383 55.803 -0.009 0.000 0.920 684 Q CB 0.453 29.196 28.738 0.007 0.000 1.214 684 Q HN 0.193 nan 8.270 nan 0.000 0.392 685 Q N 2.366 122.136 119.800 -0.049 0.000 2.307 685 Q HA 0.250 4.587 4.340 -0.005 0.000 0.259 685 Q C -1.130 174.813 176.000 -0.095 0.000 0.998 685 Q CA -0.299 55.450 55.803 -0.091 0.000 0.923 685 Q CB 1.186 29.838 28.738 -0.143 0.000 1.196 685 Q HN 0.371 nan 8.270 nan 0.000 0.416 686 V N 4.441 124.310 119.914 -0.075 0.000 2.417 686 V HA 0.256 4.373 4.120 -0.005 0.000 0.291 686 V C -0.502 175.551 176.094 -0.069 0.000 1.024 686 V CA -0.795 61.478 62.300 -0.045 0.000 0.861 686 V CB 1.485 33.314 31.823 0.011 0.000 0.985 686 V HN 0.574 nan 8.190 nan 0.000 0.436 687 L N 6.961 128.149 121.223 -0.058 0.000 2.276 687 L HA 0.602 4.939 4.340 -0.005 0.000 0.286 687 L C -0.475 176.496 176.870 0.169 0.000 1.061 687 L CA 0.362 55.180 54.840 -0.038 0.000 0.807 687 L CB 0.899 42.863 42.059 -0.159 0.000 1.177 687 L HN 0.534 nan 8.230 nan 0.000 0.429 688 I N 6.189 126.838 120.570 0.130 0.000 2.411 688 I HA 0.282 4.449 4.170 -0.005 0.000 0.284 688 I C -0.908 175.283 176.117 0.123 0.000 1.012 688 I CA -0.652 60.716 61.300 0.114 0.000 1.119 688 I CB 1.668 39.700 38.000 0.054 0.000 1.261 688 I HN 0.428 nan 8.210 nan 0.000 0.448 689 L N 7.163 128.429 121.223 0.071 0.000 2.292 689 L HA 0.529 4.867 4.340 -0.005 0.000 0.284 689 L C 0.443 177.292 176.870 -0.035 0.000 1.065 689 L CA 0.403 55.266 54.840 0.038 0.000 0.806 689 L CB 1.352 43.372 42.059 -0.066 0.000 1.175 689 L HN 0.710 nan 8.230 nan 0.000 0.431 690 S N 1.518 117.223 115.700 0.008 0.000 2.690 690 S HA 0.359 4.826 4.470 -0.005 0.000 0.291 690 S C 0.455 175.046 174.600 -0.015 0.000 1.138 690 S CA -0.182 58.014 58.200 -0.007 0.000 1.013 690 S CB 1.223 64.433 63.200 0.016 0.000 1.053 690 S HN 0.717 nan 8.310 nan 0.000 0.539 691 D N -0.526 119.861 120.400 -0.021 0.000 2.378 691 D HA -0.002 4.635 4.640 -0.005 0.000 0.227 691 D C 0.172 176.469 176.300 -0.005 0.000 1.012 691 D CA 0.577 54.563 54.000 -0.022 0.000 0.905 691 D CB -0.208 40.577 40.800 -0.025 0.000 0.895 691 D HN 0.574 nan 8.370 nan 0.000 0.532 692 K N 0.167 120.571 120.400 0.007 0.000 2.705 692 K HA 0.570 4.887 4.320 -0.005 0.000 0.238 692 K C -1.782 174.836 176.600 0.030 0.000 0.996 692 K CA -0.564 55.733 56.287 0.016 0.000 1.007 692 K CB 1.417 33.925 32.500 0.014 0.000 1.206 692 K HN -0.012 nan 8.250 nan 0.000 0.488 693 A N 4.267 127.110 122.820 0.038 0.000 2.702 693 A HA 0.321 4.638 4.320 -0.005 0.000 0.305 693 A C -0.429 177.187 177.584 0.054 0.000 1.213 693 A CA -0.524 51.547 52.037 0.058 0.000 0.745 693 A CB 0.502 19.552 19.000 0.083 0.000 1.161 693 A HN 0.841 nan 8.150 nan 0.000 0.445 694 E N 1.035 121.262 120.200 0.044 0.000 2.624 694 E HA 0.149 4.496 4.350 -0.005 0.000 0.210 694 E C -0.536 176.083 176.600 0.031 0.000 0.997 694 E CA 0.180 56.601 56.400 0.035 0.000 0.999 694 E CB 0.816 30.531 29.700 0.026 0.000 1.040 694 E HN 0.793 nan 8.360 nan 0.000 0.469 695 E N 0.438 120.661 120.200 0.038 0.000 2.340 695 E HA 0.286 4.633 4.350 -0.005 0.000 0.273 695 E C -0.919 175.699 176.600 0.030 0.000 0.891 695 E CA -0.828 55.588 56.400 0.028 0.000 0.757 695 E CB 2.883 32.598 29.700 0.024 0.000 1.231 695 E HN -0.143 nan 8.360 nan 0.000 0.439 696 V N 3.996 123.914 119.914 0.007 0.000 2.485 696 V HA 0.101 4.218 4.120 -0.005 0.000 0.287 696 V C -1.822 174.257 176.094 -0.026 0.000 1.022 696 V CA -0.875 61.416 62.300 -0.015 0.000 1.067 696 V CB -0.297 31.501 31.823 -0.042 0.000 0.967 696 V HN 0.541 nan 8.190 nan 0.000 0.479 697 P HA 0.141 nan 4.420 nan 0.000 0.276 697 P C -0.654 176.548 177.300 -0.165 0.000 1.252 697 P CA -0.509 62.571 63.100 -0.034 0.000 0.802 697 P CB 0.736 32.484 31.700 0.080 0.000 1.035 698 D N 1.492 121.826 120.400 -0.110 0.000 2.342 698 D HA 0.092 4.730 4.640 -0.005 0.000 0.260 698 D C 0.530 176.614 176.300 -0.359 0.000 1.278 698 D CA 0.247 54.156 54.000 -0.152 0.000 0.910 698 D CB -0.040 40.738 40.800 -0.038 0.000 1.079 698 D HN 0.189 nan 8.370 nan 0.000 0.496 699 M N 3.413 122.647 119.600 -0.611 0.000 2.419 699 M HA 0.067 4.544 4.480 -0.005 0.000 0.252 699 M C -0.114 175.801 176.300 -0.642 0.000 1.143 699 M CA -0.560 53.948 55.300 -1.320 0.000 0.985 699 M CB 0.145 31.970 32.600 -1.291 0.000 1.489 699 M HN 0.362 nan 8.290 nan 0.000 0.484 700 Y N 1.000 121.115 120.300 -0.307 0.000 2.620 700 Y HA 0.268 4.815 4.550 -0.005 0.000 0.330 700 Y C 1.270 177.210 175.900 0.067 0.000 1.186 700 Y CA 1.527 59.576 58.100 -0.086 0.000 1.467 700 Y CB 0.500 38.932 38.460 -0.045 0.000 1.262 700 Y HN 0.513 nan 8.280 nan 0.000 0.550 701 G N 3.337 111.977 108.800 -0.266 0.000 2.176 701 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.253 701 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.253 701 G C -0.329 174.692 174.900 0.202 0.000 0.979 701 G CA -0.121 44.970 45.100 -0.016 0.000 0.641 701 G HN 0.600 nan 8.290 nan 0.000 0.530 702 W N 2.521 123.786 121.300 -0.058 0.000 2.190 702 W HA 0.536 5.191 4.660 -0.008 0.000 0.330 702 W C 1.436 177.930 176.519 -0.042 0.000 1.299 702 W CA 0.033 57.362 57.345 -0.026 0.000 1.215 702 W CB 0.066 29.527 29.460 0.001 0.000 1.147 702 W HN 0.444 nan 8.180 nan 0.000 0.563 703 T N -0.495 114.138 114.554 0.132 0.000 2.856 703 T HA 0.060 4.407 4.350 -0.005 0.000 0.306 703 T C 1.265 176.014 174.700 0.082 0.000 1.062 703 T CA -0.417 61.712 62.100 0.049 0.000 1.083 703 T CB 1.026 69.882 68.868 -0.021 0.000 0.984 703 T HN 0.568 nan 8.240 nan 0.000 0.542 704 K N 0.492 120.885 120.400 -0.012 0.000 2.113 704 K HA -0.224 4.093 4.320 -0.005 0.000 0.208 704 K C 2.212 178.793 176.600 -0.031 0.000 1.047 704 K CA 1.919 58.149 56.287 -0.096 0.000 0.928 704 K CB -0.151 32.117 32.500 -0.388 0.000 0.716 704 K HN 0.865 nan 8.250 nan 0.000 0.446 705 E N -0.562 119.603 120.200 -0.058 0.000 2.047 705 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 705 E C 1.627 178.181 176.600 -0.077 0.000 0.987 705 E CA 1.810 58.169 56.400 -0.069 0.000 0.799 705 E CB 0.068 29.719 29.700 -0.082 0.000 0.752 705 E HN 0.294 nan 8.360 nan 0.000 0.449 706 T N 0.733 115.236 114.554 -0.084 0.000 2.652 706 T HA -0.209 4.138 4.350 -0.005 0.000 0.267 706 T C 1.889 176.561 174.700 -0.045 0.000 1.039 706 T CA 1.447 63.431 62.100 -0.195 0.000 1.153 706 T CB -0.478 68.172 68.868 -0.364 0.000 0.863 706 T HN 0.346 nan 8.240 nan 0.000 0.428 707 A N 1.612 124.598 122.820 0.277 0.000 1.892 707 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 707 A C 2.204 179.914 177.584 0.209 0.000 1.188 707 A CA 1.998 54.298 52.037 0.439 0.000 0.631 707 A CB -0.661 18.612 19.000 0.455 0.000 0.822 707 A HN 0.611 nan 8.150 nan 0.000 0.447 708 E N -1.120 119.168 120.200 0.147 0.000 2.208 708 E HA -0.085 4.262 4.350 -0.005 0.000 0.193 708 E C 1.999 178.533 176.600 -0.110 0.000 0.988 708 E CA 1.303 57.745 56.400 0.069 0.000 0.828 708 E CB -0.193 29.564 29.700 0.095 0.000 0.763 708 E HN 0.676 nan 8.360 nan 0.000 0.478 709 T N 1.412 115.814 114.554 -0.254 0.000 2.867 709 T HA -0.125 4.222 4.350 -0.005 0.000 0.268 709 T C 1.822 175.989 174.700 -0.889 0.000 1.057 709 T CA 0.600 62.337 62.100 -0.606 0.000 1.136 709 T CB -0.088 68.359 68.868 -0.702 0.000 0.874 709 T HN 0.044 nan 8.240 nan 0.000 0.466 710 L N 1.289 122.234 121.223 -0.463 0.000 2.109 710 L HA 0.222 4.559 4.340 -0.005 0.000 0.207 710 L C 2.624 179.490 176.870 -0.006 0.000 1.086 710 L CA 1.438 56.183 54.840 -0.160 0.000 0.760 710 L CB -0.897 41.261 42.059 0.165 0.000 0.910 710 L HN 0.212 nan 8.230 nan 0.000 0.437 711 A N -0.508 122.304 122.820 -0.015 0.000 1.883 711 A HA -0.273 4.044 4.320 -0.005 0.000 0.217 711 A C 2.454 180.051 177.584 0.021 0.000 1.186 711 A CA 2.069 54.117 52.037 0.017 0.000 0.624 711 A CB -0.647 18.361 19.000 0.014 0.000 0.822 711 A HN 0.455 nan 8.150 nan 0.000 0.444 712 K N -1.359 119.018 120.400 -0.038 0.000 2.009 712 K HA -0.207 4.110 4.320 -0.005 0.000 0.210 712 K C 1.939 178.629 176.600 0.150 0.000 1.049 712 K CA 1.771 58.064 56.287 0.010 0.000 0.929 712 K CB -0.294 32.169 32.500 -0.062 0.000 0.714 712 K HN 0.655 nan 8.250 nan 0.000 0.440 713 W N 1.025 122.350 121.300 0.041 0.000 2.332 713 W HA -0.137 4.526 4.660 0.005 0.000 0.321 713 W C 1.976 178.515 176.519 0.033 0.000 1.219 713 W CA 0.713 58.079 57.345 0.034 0.000 1.277 713 W CB -1.036 28.445 29.460 0.035 0.000 1.161 713 W HN 0.085 nan 8.180 nan 0.000 0.476 714 L N 0.727 122.123 121.223 0.288 0.000 2.552 714 L HA -0.077 4.260 4.340 -0.005 0.000 0.227 714 L C 0.523 177.461 176.870 0.113 0.000 1.146 714 L CA 0.679 55.624 54.840 0.176 0.000 0.858 714 L CB -0.956 41.197 42.059 0.157 0.000 0.969 714 L HN 0.081 nan 8.230 nan 0.000 0.451 715 N N 1.392 120.156 118.700 0.107 0.000 2.641 715 N HA -0.218 4.519 4.740 -0.005 0.000 0.267 715 N C -0.750 174.788 175.510 0.047 0.000 1.087 715 N CA 0.545 53.637 53.050 0.070 0.000 0.731 715 N CB -0.958 37.567 38.487 0.064 0.000 0.886 715 N HN 0.513 nan 8.380 nan 0.000 0.547 716 I N -2.455 118.137 120.570 0.036 0.000 2.686 716 I HA 0.515 4.682 4.170 -0.005 0.000 0.295 716 I C -0.001 176.113 176.117 -0.004 0.000 1.114 716 I CA -1.143 60.165 61.300 0.014 0.000 1.038 716 I CB 2.063 40.068 38.000 0.009 0.000 1.238 716 I HN 0.022 nan 8.210 nan 0.000 0.420 717 E N 3.739 123.929 120.200 -0.017 0.000 2.366 717 E HA 0.491 4.839 4.350 -0.005 0.000 0.266 717 E C -1.322 175.231 176.600 -0.078 0.000 1.051 717 E CA -0.587 55.794 56.400 -0.032 0.000 0.884 717 E CB 1.569 31.253 29.700 -0.025 0.000 1.006 717 E HN 0.311 nan 8.360 nan 0.000 0.417 718 L N 2.285 123.443 121.223 -0.108 0.000 2.362 718 L HA 0.264 4.601 4.340 -0.005 0.000 0.275 718 L C -0.489 176.212 176.870 -0.281 0.000 0.998 718 L CA -0.121 54.565 54.840 -0.257 0.000 0.820 718 L CB 1.867 43.713 42.059 -0.354 0.000 1.270 718 L HN 0.491 nan 8.230 nan 0.000 0.415 719 E N 3.008 123.008 120.200 -0.332 0.000 2.145 719 E HA 0.401 4.748 4.350 -0.005 0.000 0.270 719 E C -1.427 174.970 176.600 -0.339 0.000 0.906 719 E CA -0.559 55.707 56.400 -0.224 0.000 0.761 719 E CB 0.901 30.536 29.700 -0.107 0.000 1.116 719 E HN 0.313 nan 8.360 nan 0.000 0.408 720 F N 2.204 122.147 119.950 -0.012 0.000 2.379 720 F HA 0.350 4.874 4.527 -0.005 0.000 0.332 720 F C 0.649 176.441 175.800 -0.013 0.000 1.096 720 F CA -0.271 57.721 58.000 -0.014 0.000 1.105 720 F CB 1.391 40.383 39.000 -0.013 0.000 1.189 720 F HN 0.321 nan 8.300 nan 0.000 0.515 721 Q N 0.755 120.657 119.800 0.170 0.000 2.389 721 Q HA 0.577 4.914 4.340 -0.005 0.000 0.277 721 Q C 0.071 176.118 176.000 0.078 0.000 1.082 721 Q CA -0.598 55.259 55.803 0.090 0.000 0.810 721 Q CB 2.684 31.447 28.738 0.043 0.000 1.374 721 Q HN 0.951 nan 8.270 nan 0.000 0.422 722 G N 1.443 110.273 108.800 0.050 0.000 2.598 722 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.244 722 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.244 722 G C -0.617 174.299 174.900 0.027 0.000 1.302 722 G CA -0.185 44.935 45.100 0.033 0.000 0.903 722 G HN 1.186 nan 8.290 nan 0.000 0.575 723 S N -1.350 114.357 115.700 0.011 0.000 2.550 723 S HA 1.038 5.505 4.470 -0.005 0.000 0.270 723 S C 0.027 174.619 174.600 -0.014 0.000 1.145 723 S CA 0.538 58.733 58.200 -0.008 0.000 0.852 723 S CB 1.751 64.943 63.200 -0.013 0.000 1.119 723 S HN 3.057 nan 8.310 nan 0.000 0.465 724 G N 0.686 109.467 108.800 -0.031 0.000 2.361 724 G HA2 0.343 4.301 3.960 -0.005 0.000 0.305 724 G HA3 0.343 4.301 3.960 -0.005 0.000 0.305 724 G C 0.153 175.025 174.900 -0.047 0.000 1.367 724 G CA -0.092 44.988 45.100 -0.033 0.000 0.951 724 G HN 0.928 nan 8.290 nan 0.000 0.615 725 S N -0.895 114.780 115.700 -0.043 0.000 2.345 725 S HA 0.142 4.609 4.470 -0.005 0.000 0.220 725 S C 1.529 176.102 174.600 -0.045 0.000 1.031 725 S CA 2.100 60.273 58.200 -0.045 0.000 0.996 725 S CB -0.335 62.844 63.200 -0.034 0.000 0.882 725 S HN 1.654 nan 8.310 nan 0.000 0.445 726 T N -0.753 113.769 114.554 -0.053 0.000 2.930 726 T HA 0.649 4.996 4.350 -0.005 0.000 0.290 726 T C -0.339 174.313 174.700 -0.081 0.000 1.052 726 T CA -0.914 61.153 62.100 -0.056 0.000 1.017 726 T CB 1.416 70.229 68.868 -0.091 0.000 1.137 726 T HN -0.085 nan 8.240 nan 0.000 0.511 727 V N 2.901 122.782 119.914 -0.055 0.000 2.585 727 V HA 0.153 4.271 4.120 -0.005 0.000 0.296 727 V C 0.925 176.843 176.094 -0.293 0.000 1.035 727 V CA 0.078 62.332 62.300 -0.076 0.000 1.084 727 V CB 0.844 32.656 31.823 -0.019 0.000 0.953 727 V HN 0.934 nan 8.190 nan 0.000 0.483 728 Q N 2.814 122.501 119.800 -0.187 0.000 2.322 728 Q HA 0.292 4.629 4.340 -0.005 0.000 0.250 728 Q C 0.358 176.423 176.000 0.108 0.000 0.853 728 Q CA 0.158 55.856 55.803 -0.174 0.000 0.951 728 Q CB 1.365 30.070 28.738 -0.055 0.000 1.114 728 Q HN 0.710 nan 8.270 nan 0.000 0.523 729 K N 1.085 121.511 120.400 0.044 0.000 2.527 729 K HA 0.231 4.548 4.320 -0.005 0.000 0.260 729 K C -1.691 174.904 176.600 -0.009 0.000 0.937 729 K CA -0.343 55.973 56.287 0.048 0.000 0.826 729 K CB 1.789 34.312 32.500 0.038 0.000 1.359 729 K HN -0.094 nan 8.250 nan 0.000 0.434 730 Q N 2.365 122.150 119.800 -0.025 0.000 2.347 730 Q HA 0.246 4.583 4.340 -0.005 0.000 0.271 730 Q C -0.490 175.478 176.000 -0.054 0.000 1.064 730 Q CA -0.783 54.981 55.803 -0.065 0.000 0.800 730 Q CB 1.999 30.676 28.738 -0.103 0.000 1.304 730 Q HN 0.716 nan 8.270 nan 0.000 0.438 731 D N 1.677 122.040 120.400 -0.061 0.000 2.277 731 D HA -0.037 4.600 4.640 -0.005 0.000 0.208 731 D C 0.133 176.404 176.300 -0.048 0.000 0.962 731 D CA 0.276 54.247 54.000 -0.048 0.000 0.865 731 D CB 0.343 41.114 40.800 -0.048 0.000 0.939 731 D HN 0.267 nan 8.370 nan 0.000 0.510 732 V N 1.673 121.551 119.914 -0.060 0.000 2.350 732 V HA 0.217 4.334 4.120 -0.005 0.000 0.276 732 V C 0.590 176.650 176.094 -0.057 0.000 1.028 732 V CA -0.871 61.396 62.300 -0.054 0.000 0.860 732 V CB 1.053 32.842 31.823 -0.057 0.000 0.990 732 V HN 0.048 nan 8.190 nan 0.000 0.453 733 R N 3.395 123.868 120.500 -0.044 0.000 2.679 733 R HA 0.427 4.764 4.340 -0.005 0.000 0.268 733 R C 0.491 176.763 176.300 -0.047 0.000 1.044 733 R CA 0.128 56.202 56.100 -0.043 0.000 1.105 733 R CB 0.527 30.808 30.300 -0.031 0.000 0.989 733 R HN 0.866 nan 8.270 nan 0.000 0.447 734 A N 3.169 125.959 122.820 -0.051 0.000 2.462 734 A HA 0.111 4.428 4.320 -0.005 0.000 0.243 734 A C 0.119 177.687 177.584 -0.027 0.000 1.076 734 A CA 0.054 52.063 52.037 -0.048 0.000 0.773 734 A CB 0.149 19.119 19.000 -0.050 0.000 1.010 734 A HN 1.033 nan 8.150 nan 0.000 0.493 735 N N -0.910 117.780 118.700 -0.017 0.000 2.994 735 N HA -0.126 4.611 4.740 -0.005 0.000 0.221 735 N C -0.048 175.459 175.510 -0.005 0.000 0.900 735 N CA 1.547 54.594 53.050 -0.005 0.000 1.008 735 N CB -2.106 36.379 38.487 -0.004 0.000 1.053 735 N HN 0.737 nan 8.380 nan 0.000 0.580 736 T N 0.920 115.467 114.554 -0.011 0.000 2.907 736 T HA 0.553 4.900 4.350 -0.005 0.000 0.298 736 T C 0.942 175.641 174.700 -0.003 0.000 1.017 736 T CA 0.174 62.269 62.100 -0.009 0.000 1.118 736 T CB 1.380 70.239 68.868 -0.017 0.000 0.948 736 T HN 0.405 nan 8.240 nan 0.000 0.531 737 A N 2.162 124.982 122.820 0.000 0.000 2.540 737 A HA 0.225 4.542 4.320 -0.005 0.000 0.239 737 A C 1.352 178.940 177.584 0.006 0.000 1.061 737 A CA -0.346 51.694 52.037 0.005 0.000 0.758 737 A CB -0.307 18.695 19.000 0.005 0.000 0.991 737 A HN 0.896 nan 8.150 nan 0.000 0.502 738 I N 1.437 122.015 120.570 0.014 0.000 2.716 738 I HA -0.081 4.086 4.170 -0.005 0.000 0.259 738 I C 2.170 178.297 176.117 0.016 0.000 1.172 738 I CA 1.447 62.757 61.300 0.018 0.000 1.478 738 I CB -0.089 37.930 38.000 0.032 0.000 1.104 738 I HN 0.813 nan 8.210 nan 0.000 0.439 739 K N -0.370 120.039 120.400 0.014 0.000 2.211 739 K HA -0.078 4.239 4.320 -0.005 0.000 0.203 739 K C 1.501 178.106 176.600 0.008 0.000 1.050 739 K CA 1.544 57.839 56.287 0.013 0.000 0.945 739 K CB -0.673 31.834 32.500 0.012 0.000 0.732 739 K HN 0.173 nan 8.250 nan 0.000 0.451 740 D N 0.778 121.180 120.400 0.004 0.000 2.117 740 D HA -0.033 4.604 4.640 -0.005 0.000 0.198 740 D C 0.441 176.740 176.300 -0.002 0.000 0.982 740 D CA 0.696 54.696 54.000 0.000 0.000 0.828 740 D CB 0.001 40.800 40.800 -0.002 0.000 0.967 740 D HN 0.145 nan 8.370 nan 0.000 0.464 741 I N 1.542 122.111 120.570 -0.003 0.000 2.496 741 I HA 0.013 4.180 4.170 -0.005 0.000 0.285 741 I C 1.438 177.552 176.117 -0.005 0.000 1.080 741 I CA 0.237 61.532 61.300 -0.008 0.000 1.404 741 I CB 1.230 39.222 38.000 -0.013 0.000 1.403 741 I HN -0.190 nan 8.210 nan 0.000 0.539 742 K N 4.191 124.585 120.400 -0.010 0.000 2.435 742 K HA 0.228 4.545 4.320 -0.005 0.000 0.199 742 K C 0.357 176.946 176.600 -0.018 0.000 1.153 742 K CA 0.274 56.556 56.287 -0.008 0.000 0.974 742 K CB 1.059 33.556 32.500 -0.005 0.000 0.997 742 K HN 0.478 nan 8.250 nan 0.000 0.547 743 K N 0.773 121.155 120.400 -0.030 0.000 2.501 743 K HA 0.446 4.763 4.320 -0.005 0.000 0.252 743 K C -1.383 175.178 176.600 -0.064 0.000 0.934 743 K CA -0.435 55.824 56.287 -0.047 0.000 0.797 743 K CB 1.629 34.103 32.500 -0.043 0.000 1.270 743 K HN -0.141 nan 8.250 nan 0.000 0.431 744 I N 2.023 122.535 120.570 -0.095 0.000 2.569 744 I HA 0.303 4.470 4.170 -0.005 0.000 0.296 744 I C -0.572 175.444 176.117 -0.167 0.000 1.028 744 I CA -0.794 60.435 61.300 -0.119 0.000 1.082 744 I CB 2.510 40.434 38.000 -0.127 0.000 1.264 744 I HN 0.507 nan 8.210 nan 0.000 0.429 745 T N 6.548 121.013 114.554 -0.148 0.000 2.770 745 T HA 0.646 4.994 4.350 -0.005 0.000 0.283 745 T C -0.365 174.239 174.700 -0.160 0.000 0.988 745 T CA -0.489 61.514 62.100 -0.162 0.000 0.957 745 T CB 0.872 69.681 68.868 -0.098 0.000 0.930 745 T HN 0.235 nan 8.240 nan 0.000 0.443 746 L N 2.354 123.446 121.223 -0.219 0.000 2.333 746 L HA 0.684 5.022 4.340 -0.005 0.000 0.269 746 L C 0.125 176.986 176.870 -0.014 0.000 1.010 746 L CA -0.915 53.843 54.840 -0.137 0.000 0.818 746 L CB 2.035 43.978 42.059 -0.193 0.000 1.306 746 L HN 0.528 nan 8.230 nan 0.000 0.430 747 T N 2.991 117.560 114.554 0.023 0.000 2.815 747 T HA 0.467 4.814 4.350 -0.005 0.000 0.289 747 T C -0.287 174.445 174.700 0.053 0.000 1.000 747 T CA -0.582 61.547 62.100 0.049 0.000 0.958 747 T CB 1.035 69.917 68.868 0.024 0.000 0.944 747 T HN 0.091 nan 8.240 nan 0.000 0.442 748 L N 2.605 123.874 121.223 0.076 0.000 2.453 748 L HA 0.795 5.132 4.340 -0.005 0.000 0.261 748 L C 0.986 177.857 176.870 0.002 0.000 1.179 748 L CA 0.135 54.995 54.840 0.033 0.000 0.813 748 L CB 0.464 42.538 42.059 0.025 0.000 1.110 748 L HN 0.864 nan 8.230 nan 0.000 0.466 749 G N -0.302 108.483 108.800 -0.025 0.000 2.718 749 G HA2 0.602 4.559 3.960 -0.005 0.000 0.295 749 G HA3 0.602 4.559 3.960 -0.005 0.000 0.295 749 G C -1.627 173.257 174.900 -0.027 0.000 1.421 749 G CA -0.323 44.765 45.100 -0.020 0.000 0.902 749 G HN 0.594 nan 8.290 nan 0.000 0.501 750 D N 0.000 120.393 120.400 -0.012 0.000 6.856 750 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 750 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 750 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683