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 2z2l_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 0.000 177.584 177.584 -0.001 0.000 1.274 626 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 626 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 627 L N -0.088 121.135 121.223 -0.001 0.000 3.358 627 L HA 0.209 4.549 4.340 0.000 0.000 0.301 627 L C 1.235 178.105 176.870 -0.000 0.000 1.276 627 L CA -0.145 54.694 54.840 -0.001 0.000 1.028 627 L CB 0.608 42.666 42.059 -0.002 0.000 1.421 627 L HN 0.472 nan 8.230 nan 0.000 0.604 628 E N 0.633 120.833 120.200 0.000 0.000 2.265 628 E HA -0.239 4.111 4.350 0.000 0.000 0.196 628 E C 2.082 178.683 176.600 0.001 0.000 0.996 628 E CA 0.981 57.381 56.400 0.001 0.000 0.832 628 E CB -0.049 29.651 29.700 0.001 0.000 0.756 628 E HN 0.483 nan 8.360 nan 0.000 0.491 629 Q N 0.543 120.344 119.800 0.001 0.000 2.230 629 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 629 Q C 0.556 176.557 176.000 0.001 0.000 0.963 629 Q CA 0.771 56.574 55.803 0.001 0.000 0.866 629 Q CB -0.186 28.553 28.738 0.001 0.000 0.931 629 Q HN 0.208 nan 8.270 nan 0.000 0.452 630 V N 3.661 123.575 119.914 0.001 0.000 2.258 630 V HA 0.079 4.199 4.120 0.000 0.000 0.258 630 V C 1.214 177.309 176.094 0.002 0.000 1.121 630 V CA 0.341 62.642 62.300 0.001 0.000 0.942 630 V CB 0.491 32.315 31.823 0.001 0.000 1.170 630 V HN 0.352 nan 8.190 nan 0.000 0.487 631 S N 1.966 117.667 115.700 0.002 0.000 2.496 631 S HA 0.070 4.540 4.470 0.000 0.000 0.224 631 S C 0.905 175.507 174.600 0.003 0.000 0.996 631 S CA -0.094 58.107 58.200 0.002 0.000 0.927 631 S CB 0.021 63.223 63.200 0.002 0.000 0.774 631 S HN 0.623 nan 8.310 nan 0.000 0.524 632 Q N 1.931 121.733 119.800 0.004 0.000 2.361 632 Q HA 0.230 4.570 4.340 0.000 0.000 0.276 632 Q C -0.320 175.684 176.000 0.007 0.000 1.022 632 Q CA 0.782 56.588 55.803 0.005 0.000 0.898 632 Q CB 0.482 29.223 28.738 0.005 0.000 1.246 632 Q HN 0.592 nan 8.270 nan 0.000 0.410 633 Q N 0.766 120.571 119.800 0.009 0.000 2.309 633 Q HA 0.383 4.723 4.340 0.000 0.000 0.264 633 Q C -0.658 175.353 176.000 0.019 0.000 1.008 633 Q CA -0.523 55.287 55.803 0.013 0.000 0.853 633 Q CB 1.790 30.537 28.738 0.014 0.000 1.314 633 Q HN 0.519 nan 8.270 nan 0.000 0.448 634 S N 3.034 118.747 115.700 0.022 0.000 2.584 634 S HA 0.382 4.853 4.470 0.000 0.000 0.273 634 S C -1.954 172.678 174.600 0.053 0.000 1.311 634 S CA -0.997 57.222 58.200 0.033 0.000 1.034 634 S CB 0.244 63.462 63.200 0.030 0.000 0.939 634 S HN 0.455 nan 8.310 nan 0.000 0.513 635 P HA 0.317 nan 4.420 nan 0.000 0.276 635 P C -1.437 175.957 177.300 0.157 0.000 1.244 635 P CA -0.348 62.799 63.100 0.078 0.000 0.801 635 P CB 0.348 32.075 31.700 0.045 0.000 1.006 636 Y N 2.077 122.376 120.300 -0.002 0.000 2.298 636 Y HA 0.342 4.892 4.550 0.000 0.000 0.322 636 Y C -2.899 173.000 175.900 -0.001 0.000 1.138 636 Y CA -2.481 55.618 58.100 -0.001 0.000 1.127 636 Y CB 1.728 40.188 38.460 -0.001 0.000 1.178 636 Y HN 0.236 nan 8.280 nan 0.000 0.428 637 P HA 0.193 nan 4.420 nan 0.000 0.279 637 P C -0.341 176.566 177.300 -0.656 0.000 1.239 637 P CA -0.439 62.417 63.100 -0.406 0.000 0.789 637 P CB 1.163 32.720 31.700 -0.239 0.000 0.933 638 M N 5.430 124.812 119.600 -0.362 0.000 2.269 638 M HA 0.184 4.664 4.480 0.000 0.000 0.350 638 M C -2.332 173.845 176.300 -0.204 0.000 1.429 638 M CA -1.165 53.982 55.300 -0.254 0.000 1.063 638 M CB -0.460 32.074 32.600 -0.110 0.000 1.841 638 M HN 0.199 nan 8.290 nan 0.000 0.455 639 P HA 0.152 nan 4.420 nan 0.000 0.275 639 P C -1.039 176.230 177.300 -0.051 0.000 1.266 639 P CA -0.589 62.461 63.100 -0.084 0.000 0.793 639 P CB 0.498 32.185 31.700 -0.023 0.000 1.074 640 S N -0.384 115.295 115.700 -0.035 0.000 2.573 640 S HA 0.088 4.558 4.470 0.000 0.000 0.277 640 S C 0.747 175.335 174.600 -0.020 0.000 1.346 640 S CA -0.403 57.782 58.200 -0.026 0.000 1.034 640 S CB -0.403 62.785 63.200 -0.020 0.000 0.879 640 S HN 0.307 nan 8.310 nan 0.000 0.528 641 V N 1.236 121.137 119.914 -0.022 0.000 2.982 641 V HA 0.544 4.664 4.120 0.000 0.000 0.368 641 V C -0.124 175.955 176.094 -0.025 0.000 1.350 641 V CA -0.384 61.902 62.300 -0.023 0.000 1.251 641 V CB -1.043 30.762 31.823 -0.030 0.000 1.284 641 V HN 0.645 nan 8.190 nan 0.000 0.533 642 K N 0.431 120.819 120.400 -0.020 0.000 2.316 642 K HA 0.581 4.901 4.320 0.000 0.000 0.251 642 K C -0.411 176.181 176.600 -0.014 0.000 0.934 642 K CA -0.591 55.685 56.287 -0.019 0.000 0.802 642 K CB 1.589 34.078 32.500 -0.018 0.000 1.171 642 K HN 0.202 nan 8.250 nan 0.000 0.426 643 D N 0.835 121.227 120.400 -0.014 0.000 2.870 643 D HA -0.205 4.435 4.640 0.000 0.000 0.228 643 D C -0.923 175.372 176.300 -0.008 0.000 1.147 643 D CA 0.943 54.937 54.000 -0.010 0.000 0.757 643 D CB -1.043 39.753 40.800 -0.008 0.000 1.091 643 D HN 0.441 nan 8.370 nan 0.000 0.429 644 I N -0.058 120.506 120.570 -0.009 0.000 2.644 644 I HA 0.295 4.465 4.170 0.000 0.000 0.291 644 I C -0.208 175.904 176.117 -0.008 0.000 1.180 644 I CA -0.693 60.603 61.300 -0.006 0.000 1.040 644 I CB 1.448 39.446 38.000 -0.002 0.000 1.255 644 I HN 0.039 nan 8.210 nan 0.000 0.422 645 S N 6.345 122.042 115.700 -0.005 0.000 2.572 645 S HA 0.341 4.811 4.470 0.000 0.000 0.279 645 S C -2.020 172.578 174.600 -0.004 0.000 1.341 645 S CA -0.721 57.475 58.200 -0.006 0.000 1.043 645 S CB 0.923 64.122 63.200 -0.002 0.000 0.887 645 S HN 0.545 nan 8.310 nan 0.000 0.516 646 P HA 0.052 nan 4.420 nan 0.000 0.222 646 P C 1.576 178.879 177.300 0.006 0.000 1.147 646 P CA 1.308 64.406 63.100 -0.004 0.000 0.790 646 P CB -0.379 31.316 31.700 -0.008 0.000 0.780 647 G N 0.220 109.024 108.800 0.008 0.000 2.434 647 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 647 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 647 G C 1.223 176.131 174.900 0.012 0.000 1.202 647 G CA 0.764 45.871 45.100 0.012 0.000 0.788 647 G HN 0.137 nan 8.290 nan 0.000 0.539 648 D N 0.079 120.485 120.400 0.010 0.000 2.133 648 D HA -0.118 4.522 4.640 0.000 0.000 0.195 648 D C 2.337 178.647 176.300 0.018 0.000 0.997 648 D CA 0.649 54.656 54.000 0.012 0.000 0.840 648 D CB -0.321 40.484 40.800 0.009 0.000 0.947 648 D HN 0.222 nan 8.370 nan 0.000 0.452 649 L N 0.636 121.870 121.223 0.018 0.000 2.056 649 L HA -0.004 4.336 4.340 0.000 0.000 0.207 649 L C 2.080 178.971 176.870 0.034 0.000 1.078 649 L CA 1.708 56.564 54.840 0.027 0.000 0.749 649 L CB -0.895 41.176 42.059 0.019 0.000 0.901 649 L HN -0.013 nan 8.230 nan 0.000 0.433 650 A N -0.722 122.113 122.820 0.025 0.000 1.883 650 A HA -0.297 4.024 4.320 0.000 0.000 0.217 650 A C 2.328 179.925 177.584 0.022 0.000 1.186 650 A CA 1.959 54.011 52.037 0.025 0.000 0.624 650 A CB -0.823 18.190 19.000 0.022 0.000 0.822 650 A HN 0.623 nan 8.150 nan 0.000 0.444 651 E N -0.634 119.577 120.200 0.019 0.000 2.038 651 E HA -0.292 4.059 4.350 0.000 0.000 0.195 651 E C 2.030 178.637 176.600 0.012 0.000 1.000 651 E CA 1.639 58.047 56.400 0.013 0.000 0.803 651 E CB -0.145 29.562 29.700 0.012 0.000 0.750 651 E HN 0.589 nan 8.360 nan 0.000 0.448 652 E N 0.474 120.690 120.200 0.026 0.000 2.085 652 E HA -0.170 4.180 4.350 0.000 0.000 0.194 652 E C 2.096 178.719 176.600 0.038 0.000 0.994 652 E CA 1.183 57.607 56.400 0.040 0.000 0.801 652 E CB -0.226 29.515 29.700 0.068 0.000 0.743 652 E HN 0.340 nan 8.360 nan 0.000 0.453 653 L N -0.268 120.988 121.223 0.055 0.000 2.109 653 L HA -0.053 4.287 4.340 0.000 0.000 0.207 653 L C 2.581 179.427 176.870 -0.040 0.000 1.086 653 L CA 1.164 56.034 54.840 0.050 0.000 0.760 653 L CB -0.349 41.763 42.059 0.089 0.000 0.910 653 L HN 0.029 nan 8.230 nan 0.000 0.437 654 R N -0.095 120.391 120.500 -0.024 0.000 2.189 654 R HA -0.089 4.251 4.340 0.000 0.000 0.223 654 R C 2.262 178.524 176.300 -0.064 0.000 1.092 654 R CA 0.726 56.804 56.100 -0.036 0.000 0.989 654 R CB -0.216 30.076 30.300 -0.013 0.000 0.876 654 R HN 0.336 nan 8.270 nan 0.000 0.457 655 R N 0.233 120.689 120.500 -0.075 0.000 2.235 655 R HA 0.024 4.365 4.340 0.000 0.000 0.213 655 R C 0.711 176.911 176.300 -0.166 0.000 1.059 655 R CA 0.720 56.765 56.100 -0.091 0.000 0.997 655 R CB 0.132 30.393 30.300 -0.065 0.000 0.884 655 R HN 0.258 nan 8.270 nan 0.000 0.462 656 N N 0.307 118.843 118.700 -0.274 0.000 2.282 656 N HA 0.079 4.819 4.740 0.000 0.000 0.240 656 N C -0.309 175.010 175.510 -0.319 0.000 1.182 656 N CA 0.006 52.781 53.050 -0.459 0.000 0.874 656 N CB 1.201 38.976 38.487 -1.186 0.000 1.126 656 N HN -0.022 nan 8.380 nan 0.000 0.516 657 L N -0.662 120.459 121.223 -0.171 0.000 4.759 657 L HA -0.185 4.155 4.340 0.000 0.000 0.419 657 L C 0.173 177.006 176.870 -0.061 0.000 1.093 657 L CA 0.543 55.326 54.840 -0.094 0.000 1.037 657 L CB -2.599 39.414 42.059 -0.077 0.000 2.095 657 L HN -0.079 nan 8.230 nan 0.000 0.739 658 V N 0.105 119.981 119.914 -0.063 0.000 3.264 658 V HA 0.185 4.305 4.120 0.000 0.000 0.304 658 V C 1.057 177.150 176.094 -0.001 0.000 1.086 658 V CA -0.155 62.144 62.300 -0.002 0.000 1.090 658 V CB 1.523 33.380 31.823 0.057 0.000 1.112 658 V HN 0.318 nan 8.190 nan 0.000 0.472 659 Q N 2.622 122.425 119.800 0.006 0.000 2.932 659 Q HA 0.302 4.642 4.340 0.000 0.000 0.248 659 Q C -2.614 173.381 176.000 -0.008 0.000 0.982 659 Q CA -1.631 54.173 55.803 0.001 0.000 0.730 659 Q CB 1.731 30.470 28.738 0.002 0.000 1.249 659 Q HN 0.528 nan 8.270 nan 0.000 0.476 660 P HA 0.142 nan 4.420 nan 0.000 0.271 660 P C -0.412 176.880 177.300 -0.013 0.000 1.216 660 P CA 0.080 63.179 63.100 -0.003 0.000 0.776 660 P CB 1.161 32.870 31.700 0.016 0.000 0.881 661 I N 2.701 123.245 120.570 -0.043 0.000 2.537 661 I HA 0.147 4.317 4.170 0.000 0.000 0.276 661 I C 0.015 176.136 176.117 0.007 0.000 1.063 661 I CA -1.012 60.263 61.300 -0.041 0.000 1.144 661 I CB 1.517 39.376 38.000 -0.235 0.000 1.252 661 I HN -0.018 nan 8.210 nan 0.000 0.480 662 V N 6.541 126.483 119.914 0.046 0.000 2.572 662 V HA 0.133 4.253 4.120 0.000 0.000 0.291 662 V C 0.327 176.479 176.094 0.096 0.000 1.039 662 V CA -0.234 62.097 62.300 0.052 0.000 1.055 662 V CB 1.349 33.198 31.823 0.043 0.000 0.969 662 V HN 0.336 nan 8.190 nan 0.000 0.482 663 V N 4.798 124.767 119.914 0.092 0.000 2.409 663 V HA 0.904 5.024 4.120 0.000 0.000 0.291 663 V C 0.548 176.691 176.094 0.081 0.000 1.020 663 V CA 0.481 62.863 62.300 0.137 0.000 0.848 663 V CB 0.669 32.608 31.823 0.193 0.000 0.990 663 V HN 1.385 nan 8.190 nan 0.000 0.430 664 G N 4.136 112.984 108.800 0.080 0.000 2.712 664 G HA2 -0.080 3.880 3.960 0.000 0.000 0.683 664 G HA3 -0.080 3.880 3.960 0.000 0.000 0.683 664 G C 0.139 175.060 174.900 0.034 0.000 1.320 664 G CA -0.138 44.991 45.100 0.049 0.000 0.847 664 G HN 1.318 nan 8.290 nan 0.000 0.553 665 T N -1.623 112.945 114.554 0.023 0.000 3.215 665 T HA 0.599 4.949 4.350 0.000 0.000 0.271 665 T C 1.083 175.788 174.700 0.008 0.000 1.012 665 T CA 0.989 63.099 62.100 0.017 0.000 0.899 665 T CB 0.576 69.454 68.868 0.016 0.000 1.089 665 T HN 1.865 nan 8.240 nan 0.000 0.552 666 G N 0.282 109.083 108.800 0.002 0.000 2.444 666 G HA2 0.380 4.341 3.960 0.000 0.000 0.268 666 G HA3 0.380 4.341 3.960 0.000 0.000 0.268 666 G C 0.856 175.751 174.900 -0.009 0.000 1.203 666 G CA -0.106 44.990 45.100 -0.007 0.000 0.835 666 G HN 0.232 nan 8.290 nan 0.000 0.543 667 T N 0.049 114.597 114.554 -0.010 0.000 3.055 667 T HA 0.109 4.459 4.350 0.000 0.000 0.265 667 T C 0.934 175.625 174.700 -0.015 0.000 1.111 667 T CA 1.025 63.119 62.100 -0.010 0.000 1.118 667 T CB -0.283 68.580 68.868 -0.008 0.000 0.909 667 T HN 0.448 nan 8.240 nan 0.000 0.501 668 K N 0.185 120.571 120.400 -0.023 0.000 2.395 668 K HA 0.595 4.915 4.320 0.000 0.000 0.247 668 K C -1.107 175.465 176.600 -0.047 0.000 0.973 668 K CA -0.931 55.337 56.287 -0.031 0.000 0.828 668 K CB 2.145 34.627 32.500 -0.031 0.000 1.272 668 K HN 0.096 nan 8.250 nan 0.000 0.439 669 I N 1.904 122.442 120.570 -0.054 0.000 2.395 669 I HA 0.135 4.305 4.170 0.000 0.000 0.289 669 I C 1.207 177.261 176.117 -0.105 0.000 1.023 669 I CA 0.036 61.288 61.300 -0.080 0.000 1.350 669 I CB 1.041 39.000 38.000 -0.069 0.000 1.409 669 I HN 0.613 nan 8.210 nan 0.000 0.507 670 K N 4.258 124.564 120.400 -0.157 0.000 2.365 670 K HA 0.221 4.542 4.320 0.000 0.000 0.195 670 K C 0.368 176.810 176.600 -0.264 0.000 1.079 670 K CA 0.288 56.466 56.287 -0.182 0.000 0.979 670 K CB 0.565 32.957 32.500 -0.180 0.000 0.929 670 K HN 0.739 nan 8.250 nan 0.000 0.523 671 N N -0.888 117.587 118.700 -0.375 0.000 3.116 671 N HA 0.076 4.816 4.740 0.000 0.000 0.244 671 N C -2.037 173.247 175.510 -0.375 0.000 1.485 671 N CA -0.314 52.474 53.050 -0.436 0.000 0.884 671 N CB 2.086 40.112 38.487 -0.769 0.000 1.415 671 N HN -0.027 nan 8.380 nan 0.000 0.524 672 S N -0.959 114.670 115.700 -0.118 0.000 2.579 672 S HA 0.314 4.784 4.470 0.000 0.000 0.272 672 S C 0.351 175.197 174.600 0.410 0.000 1.141 672 S CA -0.197 58.068 58.200 0.108 0.000 0.843 672 S CB 1.217 64.446 63.200 0.047 0.000 1.122 672 S HN 0.583 nan 8.310 nan 0.000 0.468 673 S N 1.597 117.514 115.700 0.362 0.000 2.603 673 S HA 0.535 5.005 4.470 0.000 0.000 0.220 673 S C 0.348 175.005 174.600 0.093 0.000 0.967 673 S CA 0.232 58.557 58.200 0.208 0.000 0.920 673 S CB -0.320 62.923 63.200 0.071 0.000 0.773 673 S HN 1.251 nan 8.310 nan 0.000 0.529 674 A N 1.523 124.399 122.820 0.092 0.000 2.427 674 A HA 0.593 4.913 4.320 0.000 0.000 0.298 674 A C -0.513 177.094 177.584 0.038 0.000 1.036 674 A CA -1.018 51.046 52.037 0.045 0.000 0.701 674 A CB 1.058 20.071 19.000 0.023 0.000 1.250 674 A HN 0.566 nan 8.150 nan 0.000 0.412 675 E N 2.177 122.391 120.200 0.024 0.000 2.366 675 E HA 0.257 4.607 4.350 0.000 0.000 0.266 675 E C -0.129 176.465 176.600 -0.010 0.000 1.051 675 E CA -0.673 55.735 56.400 0.014 0.000 0.884 675 E CB 1.110 30.819 29.700 0.013 0.000 1.006 675 E HN 0.677 nan 8.360 nan 0.000 0.417 676 E N 0.851 121.041 120.200 -0.017 0.000 2.608 676 E HA -0.049 4.301 4.350 0.000 0.000 0.259 676 E C 0.680 177.252 176.600 -0.048 0.000 0.951 676 E CA 1.204 57.582 56.400 -0.037 0.000 0.945 676 E CB -0.014 29.666 29.700 -0.033 0.000 0.916 676 E HN 0.839 nan 8.360 nan 0.000 0.477 677 G N 3.985 112.739 108.800 -0.077 0.000 2.217 677 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 677 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 677 G C 0.353 175.207 174.900 -0.077 0.000 0.990 677 G CA 0.381 45.432 45.100 -0.082 0.000 0.627 677 G HN 0.591 nan 8.290 nan 0.000 0.522 678 K N 0.883 121.246 120.400 -0.062 0.000 2.319 678 K HA 0.259 4.579 4.320 0.000 0.000 0.265 678 K C 0.493 177.060 176.600 -0.055 0.000 1.000 678 K CA -0.139 56.121 56.287 -0.045 0.000 0.943 678 K CB 0.151 32.636 32.500 -0.026 0.000 0.950 678 K HN 0.224 nan 8.250 nan 0.000 0.485 679 N N 2.661 121.343 118.700 -0.029 0.000 2.492 679 N HA 0.080 4.820 4.740 0.000 0.000 0.262 679 N C -1.245 174.273 175.510 0.013 0.000 1.202 679 N CA 0.000 53.045 53.050 -0.009 0.000 0.926 679 N CB 0.302 38.792 38.487 0.006 0.000 1.078 679 N HN 0.374 nan 8.380 nan 0.000 0.454 680 L N 2.762 124.018 121.223 0.055 0.000 2.316 680 L HA 0.566 4.906 4.340 0.000 0.000 0.280 680 L C 0.416 177.346 176.870 0.100 0.000 1.006 680 L CA -1.101 53.793 54.840 0.089 0.000 0.836 680 L CB 1.307 43.460 42.059 0.156 0.000 1.221 680 L HN 0.564 nan 8.230 nan 0.000 0.418 681 A N 4.923 127.777 122.820 0.055 0.000 2.448 681 A HA 0.433 4.753 4.320 0.000 0.000 0.239 681 A C -2.220 175.386 177.584 0.037 0.000 1.080 681 A CA -0.885 51.176 52.037 0.040 0.000 0.779 681 A CB -0.489 18.524 19.000 0.021 0.000 1.026 681 A HN 0.463 nan 8.150 nan 0.000 0.499 682 P HA -0.007 nan 4.420 nan 0.000 0.261 682 P C -0.085 177.218 177.300 0.006 0.000 1.173 682 P CA 0.677 63.781 63.100 0.007 0.000 0.760 682 P CB 0.121 31.822 31.700 0.002 0.000 0.783 683 N N -0.664 118.036 118.700 -0.000 0.000 2.753 683 N HA -0.235 4.505 4.740 0.000 0.000 0.251 683 N C 0.177 175.689 175.510 0.005 0.000 1.097 683 N CA 0.816 53.867 53.050 0.002 0.000 0.786 683 N CB -1.396 37.093 38.487 0.004 0.000 1.137 683 N HN 0.640 nan 8.380 nan 0.000 0.566 684 Q N 1.142 120.948 119.800 0.009 0.000 2.311 684 Q HA 0.078 4.418 4.340 0.000 0.000 0.272 684 Q C -0.176 175.820 176.000 -0.008 0.000 1.012 684 Q CA 0.223 56.028 55.803 0.004 0.000 0.891 684 Q CB 0.564 29.311 28.738 0.015 0.000 1.201 684 Q HN 0.178 nan 8.270 nan 0.000 0.391 685 Q N 2.173 121.955 119.800 -0.031 0.000 2.297 685 Q HA 0.259 4.599 4.340 0.000 0.000 0.267 685 Q C -1.130 174.828 176.000 -0.070 0.000 1.006 685 Q CA -0.186 55.576 55.803 -0.068 0.000 0.896 685 Q CB 1.199 29.867 28.738 -0.116 0.000 1.186 685 Q HN 0.405 nan 8.270 nan 0.000 0.392 686 V N 5.086 124.963 119.914 -0.061 0.000 2.385 686 V HA 0.203 4.323 4.120 0.000 0.000 0.277 686 V C -0.085 175.990 176.094 -0.032 0.000 1.012 686 V CA -0.564 61.719 62.300 -0.029 0.000 0.832 686 V CB 0.946 32.778 31.823 0.014 0.000 1.028 686 V HN 0.738 nan 8.190 nan 0.000 0.436 687 L N 5.290 126.491 121.223 -0.036 0.000 2.525 687 L HA 0.254 4.594 4.340 0.000 0.000 0.278 687 L C -0.378 176.553 176.870 0.101 0.000 1.218 687 L CA 0.678 55.530 54.840 0.020 0.000 0.878 687 L CB 0.520 42.663 42.059 0.139 0.000 1.127 687 L HN 0.514 nan 8.230 nan 0.000 0.492 688 I N 5.112 125.708 120.570 0.044 0.000 2.476 688 I HA 0.258 4.428 4.170 0.000 0.000 0.281 688 I C -0.438 175.645 176.117 -0.056 0.000 1.040 688 I CA -0.272 61.020 61.300 -0.014 0.000 1.094 688 I CB 1.746 39.740 38.000 -0.011 0.000 1.219 688 I HN 0.426 nan 8.210 nan 0.000 0.450 689 L N 6.830 127.929 121.223 -0.206 0.000 2.290 689 L HA 0.471 4.812 4.340 0.000 0.000 0.284 689 L C 0.621 177.381 176.870 -0.184 0.000 1.078 689 L CA 0.086 54.783 54.840 -0.238 0.000 0.815 689 L CB 0.929 42.639 42.059 -0.582 0.000 1.162 689 L HN 0.754 nan 8.230 nan 0.000 0.435 690 S N 1.659 117.302 115.700 -0.095 0.000 2.693 690 S HA 0.220 4.690 4.470 0.000 0.000 0.276 690 S C 0.499 175.055 174.600 -0.073 0.000 1.192 690 S CA -0.400 57.757 58.200 -0.071 0.000 0.994 690 S CB 1.315 64.497 63.200 -0.030 0.000 1.012 690 S HN 0.756 nan 8.310 nan 0.000 0.550 691 D N -0.741 119.623 120.400 -0.059 0.000 2.338 691 D HA 0.025 4.665 4.640 0.000 0.000 0.239 691 D C 0.082 176.363 176.300 -0.031 0.000 1.095 691 D CA 0.246 54.215 54.000 -0.052 0.000 0.888 691 D CB -0.304 40.469 40.800 -0.045 0.000 0.899 691 D HN 0.610 nan 8.370 nan 0.000 0.525 692 K N 0.124 120.510 120.400 -0.022 0.000 2.793 692 K HA 0.484 4.805 4.320 0.000 0.000 0.269 692 K C -1.824 174.779 176.600 0.004 0.000 1.124 692 K CA -0.424 55.859 56.287 -0.007 0.000 1.074 692 K CB 1.128 33.626 32.500 -0.004 0.000 1.322 692 K HN -0.042 nan 8.250 nan 0.000 0.532 693 A N 4.236 127.063 122.820 0.011 0.000 2.842 693 A HA 0.293 4.613 4.320 0.000 0.000 0.339 693 A C -0.066 177.538 177.584 0.033 0.000 1.177 693 A CA -0.541 51.514 52.037 0.031 0.000 0.797 693 A CB 0.298 19.326 19.000 0.047 0.000 1.094 693 A HN 0.821 nan 8.150 nan 0.000 0.474 694 E N 0.922 121.138 120.200 0.026 0.000 2.479 694 E HA 0.043 4.393 4.350 0.000 0.000 0.193 694 E C -0.252 176.363 176.600 0.024 0.000 1.049 694 E CA 0.423 56.837 56.400 0.022 0.000 0.870 694 E CB 0.414 30.123 29.700 0.015 0.000 0.944 694 E HN 0.778 nan 8.360 nan 0.000 0.492 695 E N 0.642 120.860 120.200 0.030 0.000 2.317 695 E HA 0.316 4.666 4.350 0.000 0.000 0.270 695 E C -0.693 175.927 176.600 0.032 0.000 0.885 695 E CA -0.841 55.574 56.400 0.026 0.000 0.760 695 E CB 2.705 32.418 29.700 0.022 0.000 1.227 695 E HN -0.178 nan 8.360 nan 0.000 0.434 696 V N 3.505 123.429 119.914 0.016 0.000 2.585 696 V HA 0.113 4.233 4.120 0.000 0.000 0.296 696 V C -1.836 174.257 176.094 -0.000 0.000 1.035 696 V CA -0.794 61.508 62.300 0.003 0.000 1.084 696 V CB 0.128 31.937 31.823 -0.024 0.000 0.953 696 V HN 0.565 nan 8.190 nan 0.000 0.483 697 P HA 0.220 nan 4.420 nan 0.000 0.282 697 P C -0.906 176.314 177.300 -0.135 0.000 1.259 697 P CA -0.610 62.492 63.100 0.003 0.000 0.826 697 P CB 0.833 32.619 31.700 0.142 0.000 1.064 698 D N 1.406 121.751 120.400 -0.092 0.000 2.348 698 D HA 0.143 4.783 4.640 0.000 0.000 0.253 698 D C 0.381 176.449 176.300 -0.387 0.000 1.161 698 D CA 0.103 54.009 54.000 -0.157 0.000 0.876 698 D CB 0.538 41.316 40.800 -0.036 0.000 1.160 698 D HN 0.222 nan 8.370 nan 0.000 0.459 699 M N 3.272 122.498 119.600 -0.623 0.000 2.313 699 M HA 0.067 4.547 4.480 0.000 0.000 0.273 699 M C -0.056 175.901 176.300 -0.573 0.000 1.049 699 M CA -0.611 53.879 55.300 -1.350 0.000 1.004 699 M CB 0.397 32.190 32.600 -1.345 0.000 1.461 699 M HN 0.376 nan 8.290 nan 0.000 0.514 700 Y N 1.514 121.651 120.300 -0.272 0.000 2.729 700 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 700 Y C 1.172 177.121 175.900 0.081 0.000 1.208 700 Y CA 1.720 59.778 58.100 -0.069 0.000 1.521 700 Y CB 0.262 38.699 38.460 -0.038 0.000 1.233 700 Y HN 0.497 nan 8.280 nan 0.000 0.539 701 G N 3.439 112.228 108.800 -0.019 0.000 2.284 701 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 701 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 701 G C -0.264 174.796 174.900 0.266 0.000 1.009 701 G CA -0.263 44.932 45.100 0.158 0.000 0.625 701 G HN 0.622 nan 8.290 nan 0.000 0.501 702 W N 3.097 124.405 121.300 0.012 0.000 2.377 702 W HA 0.425 5.085 4.660 0.000 0.000 0.341 702 W C 1.463 177.986 176.519 0.007 0.000 1.240 702 W CA 0.687 58.046 57.345 0.023 0.000 1.311 702 W CB -0.270 29.214 29.460 0.039 0.000 1.175 702 W HN 0.519 nan 8.180 nan 0.000 0.571 703 T N -0.378 114.287 114.554 0.184 0.000 2.882 703 T HA 0.186 4.536 4.350 0.000 0.000 0.287 703 T C 1.253 176.038 174.700 0.142 0.000 1.014 703 T CA -0.707 61.456 62.100 0.105 0.000 1.049 703 T CB 1.429 70.314 68.868 0.029 0.000 1.001 703 T HN 0.531 nan 8.240 nan 0.000 0.525 704 K N 0.590 121.038 120.400 0.081 0.000 2.034 704 K HA -0.281 4.040 4.320 0.000 0.000 0.214 704 K C 2.208 178.829 176.600 0.036 0.000 1.051 704 K CA 2.214 58.527 56.287 0.043 0.000 0.931 704 K CB -0.251 32.123 32.500 -0.210 0.000 0.715 704 K HN 0.866 nan 8.250 nan 0.000 0.446 705 E N -0.633 119.550 120.200 -0.028 0.000 2.077 705 E HA -0.171 4.179 4.350 0.000 0.000 0.193 705 E C 1.605 178.184 176.600 -0.035 0.000 0.989 705 E CA 1.844 58.215 56.400 -0.049 0.000 0.800 705 E CB -0.001 29.657 29.700 -0.070 0.000 0.746 705 E HN 0.396 nan 8.360 nan 0.000 0.452 706 T N 0.695 115.239 114.554 -0.018 0.000 2.720 706 T HA -0.162 4.188 4.350 0.000 0.000 0.268 706 T C 1.877 176.578 174.700 0.002 0.000 1.037 706 T CA 1.387 63.426 62.100 -0.101 0.000 1.144 706 T CB -0.339 68.411 68.868 -0.197 0.000 0.864 706 T HN 0.346 nan 8.240 nan 0.000 0.444 707 A N 1.562 124.563 122.820 0.300 0.000 1.858 707 A HA -0.132 4.189 4.320 0.000 0.000 0.216 707 A C 2.213 179.932 177.584 0.225 0.000 1.190 707 A CA 1.743 54.062 52.037 0.471 0.000 0.617 707 A CB -0.711 18.571 19.000 0.470 0.000 0.827 707 A HN 0.545 nan 8.150 nan 0.000 0.443 708 E N -0.771 119.529 120.200 0.166 0.000 2.114 708 E HA -0.186 4.164 4.350 0.000 0.000 0.199 708 E C 2.101 178.646 176.600 -0.093 0.000 1.008 708 E CA 1.920 58.364 56.400 0.073 0.000 0.810 708 E CB -0.323 29.391 29.700 0.024 0.000 0.739 708 E HN 0.659 nan 8.360 nan 0.000 0.456 709 T N 1.167 115.589 114.554 -0.219 0.000 2.720 709 T HA -0.174 4.176 4.350 0.000 0.000 0.268 709 T C 1.845 176.094 174.700 -0.753 0.000 1.037 709 T CA 1.024 62.791 62.100 -0.555 0.000 1.144 709 T CB -0.208 68.269 68.868 -0.651 0.000 0.864 709 T HN 0.073 nan 8.240 nan 0.000 0.444 710 L N 1.042 122.081 121.223 -0.307 0.000 2.109 710 L HA 0.180 4.520 4.340 0.000 0.000 0.207 710 L C 2.646 179.584 176.870 0.114 0.000 1.086 710 L CA 1.454 56.333 54.840 0.064 0.000 0.760 710 L CB -0.824 41.441 42.059 0.344 0.000 0.910 710 L HN 0.217 nan 8.230 nan 0.000 0.437 711 A N -0.401 122.456 122.820 0.062 0.000 1.884 711 A HA -0.323 3.997 4.320 0.000 0.000 0.219 711 A C 2.468 180.079 177.584 0.045 0.000 1.197 711 A CA 2.322 54.397 52.037 0.064 0.000 0.637 711 A CB -0.706 18.330 19.000 0.060 0.000 0.827 711 A HN 0.456 nan 8.150 nan 0.000 0.450 712 K N -1.762 118.615 120.400 -0.038 0.000 2.211 712 K HA -0.143 4.177 4.320 0.000 0.000 0.203 712 K C 1.802 178.455 176.600 0.087 0.000 1.050 712 K CA 0.958 57.230 56.287 -0.026 0.000 0.945 712 K CB -0.174 32.257 32.500 -0.116 0.000 0.732 712 K HN 0.715 nan 8.250 nan 0.000 0.451 713 W N 0.618 121.945 121.300 0.045 0.000 2.381 713 W HA -0.060 4.600 4.660 0.000 0.000 0.301 713 W C 1.538 178.078 176.519 0.035 0.000 1.205 713 W CA 0.733 58.099 57.345 0.037 0.000 1.285 713 W CB -0.386 29.097 29.460 0.039 0.000 1.133 713 W HN 0.003 nan 8.180 nan 0.000 0.521 714 L N 0.239 121.628 121.223 0.277 0.000 2.640 714 L HA 0.123 4.464 4.340 0.000 0.000 0.230 714 L C 0.600 177.538 176.870 0.114 0.000 1.123 714 L CA 0.059 54.999 54.840 0.167 0.000 0.900 714 L CB -0.548 41.603 42.059 0.153 0.000 1.146 714 L HN 0.014 nan 8.230 nan 0.000 0.484 715 N N 1.802 120.568 118.700 0.109 0.000 2.537 715 N HA -0.198 4.542 4.740 0.000 0.000 0.286 715 N C -0.926 174.617 175.510 0.055 0.000 1.245 715 N CA 0.148 53.241 53.050 0.071 0.000 0.704 715 N CB -0.406 38.117 38.487 0.060 0.000 0.910 715 N HN 0.242 nan 8.380 nan 0.000 0.542 716 I N 1.579 122.180 120.570 0.051 0.000 2.569 716 I HA 0.173 4.343 4.170 0.000 0.000 0.290 716 I C 0.204 176.335 176.117 0.023 0.000 1.088 716 I CA -0.704 60.617 61.300 0.034 0.000 1.047 716 I CB 1.903 39.926 38.000 0.038 0.000 1.237 716 I HN 0.303 nan 8.210 nan 0.000 0.421 717 E N 5.205 125.410 120.200 0.008 0.000 2.354 717 E HA 0.422 4.772 4.350 0.000 0.000 0.269 717 E C -1.506 175.077 176.600 -0.028 0.000 1.036 717 E CA -0.397 56.004 56.400 0.003 0.000 0.876 717 E CB 0.926 30.626 29.700 -0.001 0.000 1.009 717 E HN 0.307 nan 8.360 nan 0.000 0.416 718 L N 3.340 124.548 121.223 -0.025 0.000 2.333 718 L HA 0.478 4.818 4.340 0.000 0.000 0.269 718 L C -0.541 176.237 176.870 -0.154 0.000 1.010 718 L CA -0.314 54.440 54.840 -0.142 0.000 0.818 718 L CB 1.873 43.863 42.059 -0.116 0.000 1.306 718 L HN 0.667 nan 8.230 nan 0.000 0.430 719 E N 1.219 121.198 120.200 -0.368 0.000 2.331 719 E HA 0.541 4.891 4.350 0.000 0.000 0.275 719 E C -1.876 174.452 176.600 -0.454 0.000 0.895 719 E CA -0.482 55.786 56.400 -0.220 0.000 0.753 719 E CB 1.555 31.197 29.700 -0.098 0.000 1.216 719 E HN 0.333 nan 8.360 nan 0.000 0.434 720 F N 1.530 121.473 119.950 -0.012 0.000 2.546 720 F HA 0.491 5.018 4.527 0.000 0.000 0.320 720 F C 0.246 176.038 175.800 -0.014 0.000 1.076 720 F CA -0.502 57.489 58.000 -0.014 0.000 0.928 720 F CB 2.243 41.236 39.000 -0.012 0.000 1.189 720 F HN 0.360 nan 8.300 nan 0.000 0.465 721 Q N 0.268 120.158 119.800 0.149 0.000 2.565 721 Q HA 0.661 5.001 4.340 0.000 0.000 0.294 721 Q C -0.569 175.471 176.000 0.065 0.000 1.005 721 Q CA -1.016 54.834 55.803 0.079 0.000 0.771 721 Q CB 2.791 31.548 28.738 0.032 0.000 1.486 721 Q HN 1.038 nan 8.270 nan 0.000 0.422 722 G N 0.912 109.736 108.800 0.040 0.000 2.785 722 G HA2 -0.206 3.754 3.960 0.000 0.000 0.685 722 G HA3 -0.206 3.754 3.960 0.000 0.000 0.685 722 G C -0.537 174.377 174.900 0.025 0.000 1.480 722 G CA -0.127 44.989 45.100 0.026 0.000 0.915 722 G HN 0.492 nan 8.290 nan 0.000 0.576 723 S N 0.476 116.184 115.700 0.014 0.000 2.499 723 S HA 0.805 5.275 4.470 0.000 0.000 0.275 723 S C 0.734 175.337 174.600 0.005 0.000 1.257 723 S CA 1.276 59.480 58.200 0.007 0.000 1.050 723 S CB 0.546 63.748 63.200 0.004 0.000 0.937 723 S HN 2.632 nan 8.310 nan 0.000 0.490 724 G N 2.226 111.026 108.800 0.001 0.000 2.321 724 G HA2 0.091 4.051 3.960 0.000 0.000 0.339 724 G HA3 0.091 4.051 3.960 0.000 0.000 0.339 724 G C 0.212 175.109 174.900 -0.006 0.000 1.518 724 G CA 0.004 45.101 45.100 -0.004 0.000 0.994 724 G HN 0.851 nan 8.290 nan 0.000 0.668 725 S N -1.238 114.457 115.700 -0.009 0.000 2.428 725 S HA 0.200 4.670 4.470 0.000 0.000 0.230 725 S C 1.276 175.876 174.600 0.001 0.000 1.014 725 S CA 2.209 60.404 58.200 -0.008 0.000 0.957 725 S CB -0.249 62.947 63.200 -0.006 0.000 0.784 725 S HN 1.886 nan 8.310 nan 0.000 0.499 726 T N -0.279 114.267 114.554 -0.012 0.000 2.907 726 T HA 0.674 5.024 4.350 0.000 0.000 0.292 726 T C -0.494 174.161 174.700 -0.075 0.000 1.043 726 T CA -0.854 61.232 62.100 -0.023 0.000 1.003 726 T CB 1.536 70.377 68.868 -0.046 0.000 1.084 726 T HN -0.043 nan 8.240 nan 0.000 0.483 727 V N 3.106 122.981 119.914 -0.065 0.000 2.673 727 V HA 0.122 4.242 4.120 0.000 0.000 0.303 727 V C 0.784 176.643 176.094 -0.393 0.000 1.046 727 V CA 0.147 62.366 62.300 -0.134 0.000 1.126 727 V CB 0.326 32.093 31.823 -0.093 0.000 0.934 727 V HN 0.964 nan 8.190 nan 0.000 0.487 728 Q N 3.049 122.674 119.800 -0.291 0.000 2.127 728 Q HA 0.395 4.736 4.340 0.000 0.000 0.222 728 Q C -0.061 175.926 176.000 -0.021 0.000 0.794 728 Q CA -0.057 55.556 55.803 -0.318 0.000 1.010 728 Q CB 1.465 30.111 28.738 -0.153 0.000 1.170 728 Q HN 0.789 nan 8.270 nan 0.000 0.479 729 K N 1.182 121.557 120.400 -0.041 0.000 2.622 729 K HA 0.179 4.499 4.320 0.000 0.000 0.273 729 K C -1.866 174.696 176.600 -0.063 0.000 0.957 729 K CA -0.214 56.067 56.287 -0.010 0.000 0.861 729 K CB 1.622 34.115 32.500 -0.012 0.000 1.405 729 K HN 0.028 nan 8.250 nan 0.000 0.406 730 Q N 2.104 121.866 119.800 -0.063 0.000 2.275 730 Q HA 0.182 4.523 4.340 0.000 0.000 0.258 730 Q C -0.286 175.667 176.000 -0.078 0.000 0.960 730 Q CA -0.742 55.002 55.803 -0.099 0.000 0.801 730 Q CB 1.660 30.316 28.738 -0.137 0.000 1.302 730 Q HN 0.692 nan 8.270 nan 0.000 0.433 731 D N 1.838 122.190 120.400 -0.081 0.000 2.384 731 D HA -0.075 4.566 4.640 0.000 0.000 0.222 731 D C -0.134 176.132 176.300 -0.056 0.000 0.976 731 D CA 0.505 54.468 54.000 -0.062 0.000 0.915 731 D CB 0.337 41.100 40.800 -0.063 0.000 0.896 731 D HN 0.276 nan 8.370 nan 0.000 0.523 732 V N 0.666 120.540 119.914 -0.066 0.000 2.555 732 V HA 0.301 4.421 4.120 0.000 0.000 0.302 732 V C 0.339 176.399 176.094 -0.057 0.000 1.038 732 V CA -1.093 61.174 62.300 -0.055 0.000 0.887 732 V CB 1.905 33.695 31.823 -0.054 0.000 0.991 732 V HN -0.015 nan 8.190 nan 0.000 0.434 733 R N 2.503 122.977 120.500 -0.043 0.000 2.490 733 R HA 0.586 4.926 4.340 0.000 0.000 0.280 733 R C 0.361 176.636 176.300 -0.042 0.000 1.077 733 R CA -0.090 55.986 56.100 -0.040 0.000 1.065 733 R CB 0.886 31.169 30.300 -0.029 0.000 1.003 733 R HN 0.940 nan 8.270 nan 0.000 0.470 734 A N 3.463 126.255 122.820 -0.046 0.000 2.498 734 A HA 0.070 4.390 4.320 0.000 0.000 0.239 734 A C 0.258 177.829 177.584 -0.023 0.000 1.068 734 A CA 0.161 52.173 52.037 -0.042 0.000 0.766 734 A CB 0.106 19.080 19.000 -0.043 0.000 1.003 734 A HN 1.081 nan 8.150 nan 0.000 0.497 735 N N -0.899 117.793 118.700 -0.013 0.000 2.994 735 N HA -0.134 4.607 4.740 0.000 0.000 0.221 735 N C -0.065 175.444 175.510 -0.003 0.000 0.900 735 N CA 1.418 54.466 53.050 -0.003 0.000 1.008 735 N CB -1.906 36.579 38.487 -0.002 0.000 1.053 735 N HN 0.804 nan 8.380 nan 0.000 0.580 736 T N 1.277 115.826 114.554 -0.009 0.000 2.916 736 T HA 0.444 4.794 4.350 0.000 0.000 0.303 736 T C 0.917 175.617 174.700 -0.001 0.000 1.025 736 T CA 0.263 62.359 62.100 -0.007 0.000 1.142 736 T CB 1.390 70.251 68.868 -0.013 0.000 0.947 736 T HN 0.394 nan 8.240 nan 0.000 0.544 737 A N 3.092 125.912 122.820 0.001 0.000 2.548 737 A HA 0.208 4.529 4.320 0.000 0.000 0.247 737 A C 1.238 178.826 177.584 0.006 0.000 1.067 737 A CA -0.281 51.759 52.037 0.005 0.000 0.757 737 A CB -0.413 18.590 19.000 0.004 0.000 0.996 737 A HN 1.048 nan 8.150 nan 0.000 0.504 738 I N 1.748 122.325 120.570 0.012 0.000 3.228 738 I HA -0.050 4.120 4.170 0.000 0.000 0.279 738 I C 2.268 178.395 176.117 0.016 0.000 1.221 738 I CA 0.438 61.747 61.300 0.016 0.000 1.458 738 I CB -0.129 37.887 38.000 0.027 0.000 1.105 738 I HN 0.971 nan 8.210 nan 0.000 0.445 739 K N 1.017 121.426 120.400 0.015 0.000 2.049 739 K HA -0.309 4.011 4.320 0.000 0.000 0.219 739 K C 1.031 177.639 176.600 0.013 0.000 1.056 739 K CA 2.583 58.879 56.287 0.014 0.000 0.946 739 K CB -0.199 32.308 32.500 0.011 0.000 0.723 739 K HN 0.295 nan 8.250 nan 0.000 0.453 740 D N 0.247 120.652 120.400 0.009 0.000 2.349 740 D HA 0.034 4.674 4.640 0.000 0.000 0.224 740 D C 0.131 176.434 176.300 0.005 0.000 1.029 740 D CA 0.202 54.206 54.000 0.006 0.000 0.879 740 D CB 0.093 40.895 40.800 0.003 0.000 0.906 740 D HN 0.131 nan 8.370 nan 0.000 0.528 741 I N 1.438 122.011 120.570 0.006 0.000 2.452 741 I HA 0.029 4.199 4.170 0.000 0.000 0.287 741 I C 1.528 177.647 176.117 0.004 0.000 1.079 741 I CA 0.217 61.518 61.300 0.001 0.000 1.387 741 I CB 1.033 39.032 38.000 -0.001 0.000 1.404 741 I HN -0.113 nan 8.210 nan 0.000 0.522 742 K N 5.982 126.381 120.400 -0.001 0.000 2.240 742 K HA 0.123 4.443 4.320 0.000 0.000 0.202 742 K C 0.658 177.255 176.600 -0.005 0.000 1.053 742 K CA 0.468 56.755 56.287 0.001 0.000 0.973 742 K CB 0.750 33.250 32.500 -0.000 0.000 0.924 742 K HN 0.543 nan 8.250 nan 0.000 0.477 743 K N 0.594 120.984 120.400 -0.017 0.000 2.443 743 K HA 0.460 4.780 4.320 0.000 0.000 0.251 743 K C -1.437 175.132 176.600 -0.051 0.000 0.972 743 K CA -0.721 55.547 56.287 -0.032 0.000 0.833 743 K CB 1.630 34.111 32.500 -0.031 0.000 1.317 743 K HN 0.045 nan 8.250 nan 0.000 0.441 744 I N 0.845 121.367 120.570 -0.080 0.000 2.894 744 I HA 0.294 4.464 4.170 0.000 0.000 0.302 744 I C -1.105 174.910 176.117 -0.169 0.000 1.188 744 I CA -0.757 60.475 61.300 -0.113 0.000 1.014 744 I CB 2.810 40.738 38.000 -0.120 0.000 1.242 744 I HN 0.553 nan 8.210 nan 0.000 0.430 745 T N 5.436 119.886 114.554 -0.173 0.000 2.881 745 T HA 0.635 4.985 4.350 0.000 0.000 0.291 745 T C -0.703 173.872 174.700 -0.208 0.000 0.990 745 T CA -0.537 61.442 62.100 -0.202 0.000 0.976 745 T CB 1.168 69.962 68.868 -0.123 0.000 0.970 745 T HN 0.237 nan 8.240 nan 0.000 0.438 746 L N 2.611 123.660 121.223 -0.290 0.000 2.341 746 L HA 0.583 4.923 4.340 0.000 0.000 0.278 746 L C 0.278 177.084 176.870 -0.107 0.000 1.005 746 L CA -0.983 53.729 54.840 -0.214 0.000 0.818 746 L CB 1.934 43.830 42.059 -0.271 0.000 1.259 746 L HN 0.562 nan 8.230 nan 0.000 0.418 747 T N 3.258 117.776 114.554 -0.060 0.000 2.909 747 T HA 0.609 4.959 4.350 0.000 0.000 0.289 747 T C -0.059 174.637 174.700 -0.006 0.000 1.005 747 T CA -0.393 61.697 62.100 -0.018 0.000 1.084 747 T CB 1.280 70.137 68.868 -0.018 0.000 0.975 747 T HN 0.250 nan 8.240 nan 0.000 0.509 748 L N 1.452 122.689 121.223 0.023 0.000 2.330 748 L HA 0.849 5.189 4.340 0.000 0.000 0.271 748 L C 0.660 177.525 176.870 -0.009 0.000 1.013 748 L CA -0.522 54.328 54.840 0.018 0.000 0.816 748 L CB 1.905 44.000 42.059 0.060 0.000 1.287 748 L HN 0.873 nan 8.230 nan 0.000 0.435 749 G N -0.090 108.691 108.800 -0.031 0.000 2.646 749 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 749 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 749 G C -1.879 173.004 174.900 -0.027 0.000 1.445 749 G CA -0.432 44.653 45.100 -0.026 0.000 0.814 749 G HN 0.607 nan 8.290 nan 0.000 0.495 750 D N 0.000 120.395 120.400 -0.009 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 750 D CB 0.000 40.803 40.800 0.004 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683