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_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 -0.002 0.000 0.836 626 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 627 L N 0.854 122.075 121.223 -0.002 0.000 3.737 627 L HA -0.263 4.074 4.340 -0.004 0.000 0.418 627 L C 1.208 178.077 176.870 -0.002 0.000 1.216 627 L CA 0.856 55.694 54.840 -0.002 0.000 0.915 627 L CB -1.325 40.732 42.059 -0.003 0.000 1.834 627 L HN 0.958 nan 8.230 nan 0.000 0.943 628 E N -0.001 120.198 120.200 -0.002 0.000 2.152 628 E HA -0.146 4.201 4.350 -0.004 0.000 0.192 628 E C 2.070 178.670 176.600 -0.001 0.000 0.983 628 E CA 1.344 57.743 56.400 -0.002 0.000 0.818 628 E CB 0.055 29.755 29.700 -0.001 0.000 0.758 628 E HN 0.608 nan 8.360 nan 0.000 0.467 629 Q N 0.112 119.912 119.800 -0.001 0.000 2.083 629 Q HA -0.018 4.320 4.340 -0.004 0.000 0.198 629 Q C 0.563 176.562 176.000 -0.001 0.000 0.969 629 Q CA 0.622 56.425 55.803 -0.001 0.000 0.838 629 Q CB -0.402 28.336 28.738 -0.001 0.000 0.900 629 Q HN 0.142 nan 8.270 nan 0.000 0.436 630 V N 3.443 123.356 119.914 -0.001 0.000 2.403 630 V HA 0.000 4.118 4.120 -0.004 0.000 0.265 630 V C 1.202 177.295 176.094 -0.001 0.000 1.034 630 V CA 0.688 62.988 62.300 -0.001 0.000 1.036 630 V CB 0.590 32.412 31.823 -0.001 0.000 1.032 630 V HN 0.367 nan 8.190 nan 0.000 0.478 631 S N 2.391 118.091 115.700 -0.000 0.000 2.549 631 S HA 0.176 4.643 4.470 -0.004 0.000 0.225 631 S C 0.623 175.223 174.600 0.000 0.000 1.039 631 S CA -0.325 57.875 58.200 -0.001 0.000 0.942 631 S CB 0.144 63.343 63.200 -0.001 0.000 0.881 631 S HN 0.654 nan 8.310 nan 0.000 0.503 632 Q N 1.470 121.271 119.800 0.001 0.000 2.352 632 Q HA 0.262 4.600 4.340 -0.004 0.000 0.260 632 Q C -0.643 175.359 176.000 0.004 0.000 0.976 632 Q CA 0.386 56.191 55.803 0.003 0.000 0.881 632 Q CB 0.634 29.374 28.738 0.004 0.000 1.235 632 Q HN 0.515 nan 8.270 nan 0.000 0.419 633 Q N 0.950 120.754 119.800 0.006 0.000 2.271 633 Q HA 0.299 4.637 4.340 -0.004 0.000 0.258 633 Q C -0.675 175.334 176.000 0.016 0.000 0.936 633 Q CA -0.437 55.371 55.803 0.009 0.000 0.909 633 Q CB 1.756 30.499 28.738 0.009 0.000 1.253 633 Q HN 0.545 nan 8.270 nan 0.000 0.440 634 S N 3.468 119.180 115.700 0.019 0.000 2.579 634 S HA 0.222 4.690 4.470 -0.004 0.000 0.275 634 S C -1.879 172.751 174.600 0.050 0.000 1.345 634 S CA -0.879 57.339 58.200 0.030 0.000 1.031 634 S CB -0.049 63.169 63.200 0.029 0.000 0.892 634 S HN 0.467 nan 8.310 nan 0.000 0.529 635 P HA 0.376 nan 4.420 nan 0.000 0.281 635 P C -1.475 175.918 177.300 0.156 0.000 1.249 635 P CA -0.405 62.742 63.100 0.077 0.000 0.810 635 P CB 0.410 32.136 31.700 0.043 0.000 1.008 636 Y N 2.395 122.692 120.300 -0.004 0.000 2.330 636 Y HA 0.354 4.901 4.550 -0.005 0.000 0.324 636 Y C -2.849 173.049 175.900 -0.003 0.000 1.093 636 Y CA -2.387 55.710 58.100 -0.004 0.000 1.103 636 Y CB 1.883 40.341 38.460 -0.004 0.000 1.183 636 Y HN 0.258 nan 8.280 nan 0.000 0.433 637 P HA 0.175 nan 4.420 nan 0.000 0.276 637 P C -0.548 176.398 177.300 -0.589 0.000 1.244 637 P CA -0.501 62.359 63.100 -0.401 0.000 0.801 637 P CB 1.063 32.593 31.700 -0.282 0.000 1.006 638 M N 3.525 122.956 119.600 -0.282 0.000 2.227 638 M HA 0.289 4.766 4.480 -0.004 0.000 0.349 638 M C -2.433 173.759 176.300 -0.181 0.000 1.443 638 M CA -2.056 53.131 55.300 -0.189 0.000 1.110 638 M CB -0.460 32.096 32.600 -0.073 0.000 1.773 638 M HN 0.125 nan 8.290 nan 0.000 0.463 639 P HA 0.047 nan 4.420 nan 0.000 0.270 639 P C -0.732 176.537 177.300 -0.052 0.000 1.227 639 P CA -0.214 62.832 63.100 -0.090 0.000 0.788 639 P CB 0.466 32.152 31.700 -0.023 0.000 0.926 640 S N 0.105 115.781 115.700 -0.040 0.000 2.569 640 S HA 0.069 4.537 4.470 -0.004 0.000 0.274 640 S C 0.988 175.575 174.600 -0.021 0.000 1.353 640 S CA -0.214 57.968 58.200 -0.030 0.000 1.023 640 S CB -0.192 62.993 63.200 -0.025 0.000 0.876 640 S HN 0.303 nan 8.310 nan 0.000 0.540 641 V N 0.425 120.325 119.914 -0.023 0.000 3.477 641 V HA 0.458 4.576 4.120 -0.004 0.000 0.297 641 V C 0.431 176.510 176.094 -0.025 0.000 1.433 641 V CA -0.271 62.016 62.300 -0.023 0.000 1.052 641 V CB -0.660 31.143 31.823 -0.032 0.000 0.895 641 V HN 0.579 nan 8.190 nan 0.000 0.438 642 K N 1.330 121.716 120.400 -0.023 0.000 2.144 642 K HA 0.292 4.610 4.320 -0.004 0.000 0.270 642 K C -0.031 176.560 176.600 -0.015 0.000 1.005 642 K CA -0.042 56.232 56.287 -0.021 0.000 0.932 642 K CB 0.556 33.044 32.500 -0.020 0.000 1.021 642 K HN 0.227 nan 8.250 nan 0.000 0.462 643 D N 0.929 121.320 120.400 -0.014 0.000 2.751 643 D HA -0.232 4.405 4.640 -0.004 0.000 0.233 643 D C -0.550 175.746 176.300 -0.006 0.000 1.149 643 D CA 1.063 55.058 54.000 -0.009 0.000 0.682 643 D CB -1.173 39.623 40.800 -0.008 0.000 1.068 643 D HN 0.457 nan 8.370 nan 0.000 0.429 644 I N -0.264 120.302 120.570 -0.006 0.000 2.607 644 I HA 0.222 4.389 4.170 -0.004 0.000 0.290 644 I C -0.093 176.024 176.117 -0.001 0.000 1.129 644 I CA -0.585 60.714 61.300 -0.001 0.000 1.042 644 I CB 1.586 39.587 38.000 0.002 0.000 1.242 644 I HN -0.011 nan 8.210 nan 0.000 0.421 645 S N 6.284 121.986 115.700 0.003 0.000 2.562 645 S HA 0.319 4.787 4.470 -0.004 0.000 0.281 645 S C -1.979 172.626 174.600 0.009 0.000 1.333 645 S CA -0.732 57.470 58.200 0.005 0.000 1.052 645 S CB 0.866 64.070 63.200 0.008 0.000 0.884 645 S HN 0.546 nan 8.310 nan 0.000 0.506 646 P HA -0.037 nan 4.420 nan 0.000 0.217 646 P C 1.651 178.965 177.300 0.023 0.000 1.148 646 P CA 1.608 64.718 63.100 0.016 0.000 0.828 646 P CB -0.374 31.339 31.700 0.021 0.000 0.783 647 G N -0.157 108.656 108.800 0.022 0.000 2.414 647 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.215 647 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.215 647 G C 1.258 176.170 174.900 0.021 0.000 1.188 647 G CA 0.819 45.933 45.100 0.023 0.000 0.783 647 G HN 0.155 nan 8.290 nan 0.000 0.537 648 D N -0.071 120.340 120.400 0.018 0.000 2.149 648 D HA -0.096 4.542 4.640 -0.004 0.000 0.198 648 D C 2.335 178.649 176.300 0.023 0.000 0.990 648 D CA 0.502 54.513 54.000 0.018 0.000 0.839 648 D CB -0.229 40.580 40.800 0.015 0.000 0.948 648 D HN 0.229 nan 8.370 nan 0.000 0.460 649 L N 0.856 122.094 121.223 0.025 0.000 1.988 649 L HA -0.024 4.313 4.340 -0.004 0.000 0.207 649 L C 2.149 179.043 176.870 0.039 0.000 1.071 649 L CA 1.987 56.847 54.840 0.033 0.000 0.744 649 L CB -1.105 40.971 42.059 0.028 0.000 0.893 649 L HN 0.000 nan 8.230 nan 0.000 0.433 650 A N -0.725 122.114 122.820 0.032 0.000 1.940 650 A HA -0.357 3.961 4.320 -0.004 0.000 0.221 650 A C 2.332 179.931 177.584 0.023 0.000 1.190 650 A CA 2.294 54.348 52.037 0.029 0.000 0.647 650 A CB -0.972 18.045 19.000 0.028 0.000 0.821 650 A HN 0.672 nan 8.150 nan 0.000 0.457 651 E N -0.851 119.362 120.200 0.022 0.000 2.058 651 E HA -0.278 4.069 4.350 -0.004 0.000 0.194 651 E C 2.052 178.660 176.600 0.013 0.000 0.997 651 E CA 1.583 57.992 56.400 0.015 0.000 0.801 651 E CB -0.114 29.596 29.700 0.015 0.000 0.746 651 E HN 0.646 nan 8.360 nan 0.000 0.450 652 E N 0.659 120.876 120.200 0.028 0.000 2.047 652 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 652 E C 2.169 178.786 176.600 0.029 0.000 0.987 652 E CA 1.091 57.514 56.400 0.039 0.000 0.799 652 E CB -0.355 29.388 29.700 0.072 0.000 0.752 652 E HN 0.307 nan 8.360 nan 0.000 0.449 653 L N 0.155 121.409 121.223 0.051 0.000 2.081 653 L HA -0.215 4.122 4.340 -0.004 0.000 0.212 653 L C 2.690 179.524 176.870 -0.061 0.000 1.080 653 L CA 1.584 56.442 54.840 0.030 0.000 0.754 653 L CB -0.475 41.624 42.059 0.066 0.000 0.893 653 L HN 0.143 nan 8.230 nan 0.000 0.433 654 R N -0.295 120.182 120.500 -0.037 0.000 2.148 654 R HA -0.075 4.262 4.340 -0.004 0.000 0.223 654 R C 2.340 178.596 176.300 -0.073 0.000 1.088 654 R CA 0.702 56.774 56.100 -0.048 0.000 0.985 654 R CB -0.156 30.131 30.300 -0.021 0.000 0.880 654 R HN 0.389 nan 8.270 nan 0.000 0.451 655 R N 0.317 120.772 120.500 -0.075 0.000 2.148 655 R HA 0.003 4.341 4.340 -0.004 0.000 0.227 655 R C 0.695 176.903 176.300 -0.153 0.000 1.103 655 R CA 0.777 56.827 56.100 -0.084 0.000 0.983 655 R CB 0.028 30.296 30.300 -0.053 0.000 0.874 655 R HN 0.259 nan 8.270 nan 0.000 0.451 656 N N 0.977 119.516 118.700 -0.269 0.000 2.458 656 N HA 0.129 4.866 4.740 -0.004 0.000 0.274 656 N C -0.106 175.180 175.510 -0.373 0.000 1.242 656 N CA -0.005 52.762 53.050 -0.471 0.000 0.904 656 N CB 0.878 38.677 38.487 -1.147 0.000 1.206 656 N HN 0.098 nan 8.380 nan 0.000 0.510 657 L N -0.623 120.480 121.223 -0.199 0.000 4.312 657 L HA -0.250 4.088 4.340 -0.004 0.000 0.427 657 L C 0.104 176.915 176.870 -0.098 0.000 1.149 657 L CA 0.361 55.127 54.840 -0.122 0.000 0.978 657 L CB -1.894 40.106 42.059 -0.098 0.000 1.963 657 L HN 0.025 nan 8.230 nan 0.000 0.970 658 V N -0.258 119.590 119.914 -0.110 0.000 3.185 658 V HA 0.067 4.184 4.120 -0.004 0.000 0.305 658 V C 0.872 176.948 176.094 -0.031 0.000 1.090 658 V CA 0.112 62.386 62.300 -0.042 0.000 1.107 658 V CB 1.422 33.250 31.823 0.009 0.000 1.061 658 V HN 0.225 nan 8.190 nan 0.000 0.480 659 Q N 3.243 123.029 119.800 -0.023 0.000 2.523 659 Q HA 0.316 4.653 4.340 -0.004 0.000 0.251 659 Q C -2.579 173.399 176.000 -0.035 0.000 1.033 659 Q CA -1.680 54.107 55.803 -0.026 0.000 0.746 659 Q CB 1.833 30.554 28.738 -0.029 0.000 1.189 659 Q HN 0.524 nan 8.270 nan 0.000 0.508 660 P HA 0.204 nan 4.420 nan 0.000 0.279 660 P C -0.522 176.761 177.300 -0.030 0.000 1.239 660 P CA -0.045 63.045 63.100 -0.016 0.000 0.789 660 P CB 1.242 32.948 31.700 0.010 0.000 0.933 661 I N 2.899 123.433 120.570 -0.060 0.000 2.448 661 I HA 0.186 4.353 4.170 -0.004 0.000 0.281 661 I C -0.074 176.053 176.117 0.017 0.000 1.027 661 I CA -1.057 60.209 61.300 -0.057 0.000 1.111 661 I CB 1.887 39.722 38.000 -0.275 0.000 1.236 661 I HN -0.007 nan 8.210 nan 0.000 0.452 662 V N 7.065 127.023 119.914 0.074 0.000 2.530 662 V HA 0.282 4.399 4.120 -0.004 0.000 0.282 662 V C 0.185 176.369 176.094 0.151 0.000 1.048 662 V CA -0.514 61.844 62.300 0.096 0.000 0.997 662 V CB 1.576 33.444 31.823 0.076 0.000 0.987 662 V HN 0.361 nan 8.190 nan 0.000 0.477 663 V N 4.479 124.490 119.914 0.162 0.000 2.409 663 V HA 0.912 5.030 4.120 -0.004 0.000 0.291 663 V C 0.571 176.744 176.094 0.132 0.000 1.020 663 V CA 0.541 62.958 62.300 0.195 0.000 0.848 663 V CB 0.675 32.659 31.823 0.269 0.000 0.990 663 V HN 1.392 nan 8.190 nan 0.000 0.430 664 G N 4.254 113.121 108.800 0.112 0.000 2.655 664 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.680 664 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.680 664 G C 0.194 175.129 174.900 0.058 0.000 1.302 664 G CA -0.106 45.040 45.100 0.076 0.000 0.872 664 G HN 1.274 nan 8.290 nan 0.000 0.540 665 T N -1.468 113.111 114.554 0.042 0.000 3.176 665 T HA 0.588 4.936 4.350 -0.004 0.000 0.263 665 T C 1.217 175.932 174.700 0.024 0.000 1.021 665 T CA 1.050 63.169 62.100 0.033 0.000 0.905 665 T CB 0.531 69.415 68.868 0.027 0.000 1.057 665 T HN 1.870 nan 8.240 nan 0.000 0.558 666 G N 0.333 109.147 108.800 0.023 0.000 2.527 666 G HA2 0.355 4.312 3.960 -0.004 0.000 0.248 666 G HA3 0.355 4.312 3.960 -0.004 0.000 0.248 666 G C 0.805 175.710 174.900 0.009 0.000 1.231 666 G CA 0.011 45.119 45.100 0.013 0.000 0.838 666 G HN 0.242 nan 8.290 nan 0.000 0.570 667 T N -0.236 114.320 114.554 0.004 0.000 3.035 667 T HA 0.164 4.512 4.350 -0.004 0.000 0.259 667 T C 1.079 175.778 174.700 -0.003 0.000 1.078 667 T CA 0.903 63.004 62.100 0.002 0.000 1.132 667 T CB -0.159 68.710 68.868 0.002 0.000 0.900 667 T HN 0.393 nan 8.240 nan 0.000 0.480 668 K N 0.144 120.538 120.400 -0.009 0.000 2.303 668 K HA 0.672 4.989 4.320 -0.004 0.000 0.233 668 K C -0.939 175.645 176.600 -0.027 0.000 1.046 668 K CA -0.683 55.593 56.287 -0.017 0.000 0.895 668 K CB 1.467 33.953 32.500 -0.022 0.000 1.220 668 K HN 0.059 nan 8.250 nan 0.000 0.470 669 I N 1.800 122.347 120.570 -0.038 0.000 2.330 669 I HA 0.198 4.366 4.170 -0.004 0.000 0.286 669 I C 1.018 177.077 176.117 -0.096 0.000 1.025 669 I CA -0.252 61.013 61.300 -0.059 0.000 1.197 669 I CB 1.332 39.302 38.000 -0.049 0.000 1.358 669 I HN 0.576 nan 8.210 nan 0.000 0.467 670 K N 4.598 124.920 120.400 -0.130 0.000 2.167 670 K HA 0.100 4.417 4.320 -0.004 0.000 0.203 670 K C 0.378 176.808 176.600 -0.284 0.000 1.052 670 K CA 0.900 57.082 56.287 -0.176 0.000 0.956 670 K CB 0.343 32.741 32.500 -0.169 0.000 0.735 670 K HN 0.709 nan 8.250 nan 0.000 0.451 671 N N -1.243 117.226 118.700 -0.384 0.000 3.046 671 N HA 0.095 4.833 4.740 -0.004 0.000 0.243 671 N C -2.117 173.116 175.510 -0.462 0.000 1.452 671 N CA -0.645 52.044 53.050 -0.602 0.000 0.882 671 N CB 1.922 39.616 38.487 -1.321 0.000 1.425 671 N HN 0.053 nan 8.380 nan 0.000 0.517 672 S N -0.859 114.687 115.700 -0.256 0.000 2.550 672 S HA 0.239 4.706 4.470 -0.004 0.000 0.270 672 S C 0.130 174.990 174.600 0.433 0.000 1.145 672 S CA -0.592 57.690 58.200 0.136 0.000 0.852 672 S CB 1.292 64.529 63.200 0.061 0.000 1.119 672 S HN 0.597 nan 8.310 nan 0.000 0.465 673 S N -0.170 115.792 115.700 0.437 0.000 2.660 673 S HA 0.483 4.951 4.470 -0.004 0.000 0.223 673 S C 0.535 175.208 174.600 0.120 0.000 0.963 673 S CA 0.053 58.395 58.200 0.237 0.000 0.932 673 S CB -0.599 62.620 63.200 0.032 0.000 0.775 673 S HN 1.619 nan 8.310 nan 0.000 0.531 674 A N 0.742 123.629 122.820 0.112 0.000 2.429 674 A HA 0.611 4.929 4.320 -0.004 0.000 0.289 674 A C -0.616 176.994 177.584 0.043 0.000 1.043 674 A CA -0.666 51.406 52.037 0.058 0.000 0.722 674 A CB 1.069 20.091 19.000 0.036 0.000 1.243 674 A HN 0.409 nan 8.150 nan 0.000 0.415 675 E N 2.038 122.256 120.200 0.030 0.000 2.354 675 E HA 0.188 4.535 4.350 -0.004 0.000 0.269 675 E C 0.309 176.902 176.600 -0.011 0.000 1.036 675 E CA -0.310 56.097 56.400 0.012 0.000 0.876 675 E CB 0.577 30.284 29.700 0.013 0.000 1.009 675 E HN 0.693 nan 8.360 nan 0.000 0.416 676 E N 2.681 122.868 120.200 -0.021 0.000 2.708 676 E HA -0.155 4.192 4.350 -0.004 0.000 0.260 676 E C 0.684 177.254 176.600 -0.049 0.000 0.937 676 E CA 1.174 57.550 56.400 -0.041 0.000 0.953 676 E CB 0.000 29.678 29.700 -0.037 0.000 0.915 676 E HN 0.816 nan 8.360 nan 0.000 0.487 677 G N 4.240 112.993 108.800 -0.078 0.000 2.336 677 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.233 677 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.233 677 G C 0.375 175.230 174.900 -0.074 0.000 1.053 677 G CA 0.370 45.422 45.100 -0.081 0.000 0.625 677 G HN 0.612 nan 8.290 nan 0.000 0.511 678 K N 1.303 121.672 120.400 -0.052 0.000 2.448 678 K HA 0.209 4.526 4.320 -0.004 0.000 0.278 678 K C 0.457 177.032 176.600 -0.041 0.000 1.009 678 K CA -0.040 56.227 56.287 -0.035 0.000 0.995 678 K CB 0.116 32.607 32.500 -0.016 0.000 0.917 678 K HN 0.349 nan 8.250 nan 0.000 0.481 679 N N 3.016 121.701 118.700 -0.024 0.000 2.518 679 N HA 0.125 4.863 4.740 -0.004 0.000 0.266 679 N C -1.224 174.299 175.510 0.021 0.000 1.196 679 N CA -0.047 52.998 53.050 -0.008 0.000 0.947 679 N CB 0.418 38.908 38.487 0.005 0.000 1.098 679 N HN 0.348 nan 8.380 nan 0.000 0.450 680 L N 2.180 123.443 121.223 0.068 0.000 2.349 680 L HA 0.622 4.960 4.340 -0.004 0.000 0.278 680 L C 0.133 177.062 176.870 0.098 0.000 0.996 680 L CA -1.179 53.719 54.840 0.097 0.000 0.825 680 L CB 1.657 43.818 42.059 0.170 0.000 1.243 680 L HN 0.550 nan 8.230 nan 0.000 0.412 681 A N 4.554 127.404 122.820 0.051 0.000 2.386 681 A HA 0.611 4.929 4.320 -0.004 0.000 0.248 681 A C -2.312 175.285 177.584 0.021 0.000 1.082 681 A CA -1.119 50.937 52.037 0.032 0.000 0.789 681 A CB -0.307 18.701 19.000 0.012 0.000 1.025 681 A HN 0.451 nan 8.150 nan 0.000 0.490 682 P HA 0.042 nan 4.420 nan 0.000 0.267 682 P C -0.112 177.179 177.300 -0.016 0.000 1.201 682 P CA 0.495 63.586 63.100 -0.015 0.000 0.775 682 P CB 0.173 31.863 31.700 -0.018 0.000 0.854 683 N N -1.736 116.949 118.700 -0.024 0.000 2.713 683 N HA -0.228 4.510 4.740 -0.004 0.000 0.251 683 N C 0.055 175.552 175.510 -0.022 0.000 1.117 683 N CA 0.964 54.001 53.050 -0.022 0.000 0.770 683 N CB -1.684 36.793 38.487 -0.017 0.000 1.137 683 N HN 0.625 nan 8.380 nan 0.000 0.566 684 Q N 0.546 120.336 119.800 -0.017 0.000 2.327 684 Q HA 0.110 4.448 4.340 -0.004 0.000 0.254 684 Q C -0.141 175.836 176.000 -0.038 0.000 0.952 684 Q CA 0.095 55.885 55.803 -0.022 0.000 0.884 684 Q CB 0.489 29.225 28.738 -0.005 0.000 1.224 684 Q HN 0.276 nan 8.270 nan 0.000 0.422 685 Q N 2.614 122.374 119.800 -0.067 0.000 2.534 685 Q HA 0.181 4.518 4.340 -0.004 0.000 0.223 685 Q C -0.715 175.212 176.000 -0.121 0.000 1.239 685 Q CA -0.325 55.408 55.803 -0.117 0.000 0.936 685 Q CB 0.516 29.151 28.738 -0.173 0.000 1.457 685 Q HN 0.381 nan 8.270 nan 0.000 0.547 686 V N 2.984 122.853 119.914 -0.075 0.000 2.686 686 V HA 0.134 4.252 4.120 -0.004 0.000 0.295 686 V C -0.045 176.001 176.094 -0.080 0.000 1.055 686 V CA -0.434 61.837 62.300 -0.047 0.000 1.050 686 V CB 0.973 32.802 31.823 0.010 0.000 0.984 686 V HN 0.491 nan 8.190 nan 0.000 0.482 687 L N 5.889 127.088 121.223 -0.039 0.000 2.322 687 L HA 0.655 4.992 4.340 -0.004 0.000 0.281 687 L C -0.620 176.351 176.870 0.169 0.000 1.014 687 L CA 0.108 54.938 54.840 -0.018 0.000 0.815 687 L CB 1.418 43.408 42.059 -0.115 0.000 1.247 687 L HN 0.538 nan 8.230 nan 0.000 0.421 688 I N 5.845 126.499 120.570 0.140 0.000 2.411 688 I HA 0.314 4.482 4.170 -0.004 0.000 0.284 688 I C -0.969 175.224 176.117 0.127 0.000 1.012 688 I CA -0.598 60.772 61.300 0.117 0.000 1.119 688 I CB 1.725 39.760 38.000 0.057 0.000 1.261 688 I HN 0.437 nan 8.210 nan 0.000 0.448 689 L N 7.333 128.589 121.223 0.055 0.000 2.292 689 L HA 0.533 4.871 4.340 -0.004 0.000 0.284 689 L C 0.445 177.284 176.870 -0.051 0.000 1.065 689 L CA 0.466 55.312 54.840 0.011 0.000 0.806 689 L CB 1.216 43.178 42.059 -0.162 0.000 1.175 689 L HN 0.704 nan 8.230 nan 0.000 0.431 690 S N 1.770 117.471 115.700 0.001 0.000 2.722 690 S HA 0.369 4.836 4.470 -0.004 0.000 0.292 690 S C 0.479 175.068 174.600 -0.018 0.000 1.135 690 S CA -0.155 58.039 58.200 -0.010 0.000 1.003 690 S CB 1.237 64.446 63.200 0.016 0.000 1.067 690 S HN 0.733 nan 8.310 nan 0.000 0.546 691 D N -0.487 119.900 120.400 -0.022 0.000 2.378 691 D HA 0.027 4.664 4.640 -0.004 0.000 0.227 691 D C 0.133 176.429 176.300 -0.006 0.000 1.012 691 D CA 0.489 54.475 54.000 -0.022 0.000 0.905 691 D CB -0.153 40.633 40.800 -0.025 0.000 0.895 691 D HN 0.539 nan 8.370 nan 0.000 0.532 692 K N 0.089 120.493 120.400 0.006 0.000 2.613 692 K HA 0.584 4.901 4.320 -0.004 0.000 0.248 692 K C -1.800 174.818 176.600 0.029 0.000 0.959 692 K CA -0.636 55.660 56.287 0.015 0.000 0.855 692 K CB 1.760 34.268 32.500 0.014 0.000 1.143 692 K HN -0.025 nan 8.250 nan 0.000 0.437 693 A N 4.444 127.286 122.820 0.036 0.000 2.876 693 A HA 0.295 4.613 4.320 -0.004 0.000 0.309 693 A C -0.612 177.001 177.584 0.049 0.000 1.168 693 A CA -0.536 51.533 52.037 0.054 0.000 0.762 693 A CB 0.491 19.538 19.000 0.079 0.000 1.262 693 A HN 0.863 nan 8.150 nan 0.000 0.435 694 E N 0.917 121.140 120.200 0.038 0.000 2.651 694 E HA 0.155 4.503 4.350 -0.004 0.000 0.208 694 E C -0.504 176.112 176.600 0.025 0.000 0.997 694 E CA 0.165 56.583 56.400 0.030 0.000 1.020 694 E CB 0.770 30.483 29.700 0.022 0.000 1.052 694 E HN 0.759 nan 8.360 nan 0.000 0.465 695 E N 0.646 120.865 120.200 0.031 0.000 2.292 695 E HA 0.259 4.607 4.350 -0.004 0.000 0.272 695 E C -0.822 175.789 176.600 0.020 0.000 0.881 695 E CA -0.822 55.590 56.400 0.021 0.000 0.754 695 E CB 2.871 32.584 29.700 0.021 0.000 1.201 695 E HN -0.119 nan 8.360 nan 0.000 0.425 696 V N 4.604 124.517 119.914 -0.001 0.000 2.458 696 V HA 0.056 4.174 4.120 -0.004 0.000 0.287 696 V C -1.730 174.342 176.094 -0.037 0.000 1.009 696 V CA -0.815 61.469 62.300 -0.026 0.000 1.091 696 V CB -0.538 31.258 31.823 -0.046 0.000 0.960 696 V HN 0.543 nan 8.190 nan 0.000 0.476 697 P HA 0.122 nan 4.420 nan 0.000 0.274 697 P C -0.661 176.555 177.300 -0.141 0.000 1.246 697 P CA -0.400 62.672 63.100 -0.046 0.000 0.795 697 P CB 0.737 32.442 31.700 0.009 0.000 1.006 698 D N 0.995 121.342 120.400 -0.088 0.000 2.336 698 D HA 0.162 4.799 4.640 -0.004 0.000 0.249 698 D C 0.474 176.621 176.300 -0.256 0.000 1.213 698 D CA 0.069 54.000 54.000 -0.114 0.000 0.870 698 D CB -0.080 40.711 40.800 -0.016 0.000 1.076 698 D HN 0.156 nan 8.370 nan 0.000 0.483 699 M N 3.209 122.516 119.600 -0.487 0.000 2.419 699 M HA 0.104 4.582 4.480 -0.004 0.000 0.252 699 M C -0.274 175.742 176.300 -0.474 0.000 1.143 699 M CA -0.585 54.058 55.300 -1.095 0.000 0.985 699 M CB 0.158 32.007 32.600 -1.252 0.000 1.489 699 M HN 0.405 nan 8.290 nan 0.000 0.484 700 Y N 0.956 121.132 120.300 -0.207 0.000 2.620 700 Y HA 0.236 4.784 4.550 -0.005 0.000 0.330 700 Y C 1.279 177.250 175.900 0.119 0.000 1.186 700 Y CA 1.639 59.721 58.100 -0.030 0.000 1.467 700 Y CB 0.456 38.909 38.460 -0.012 0.000 1.262 700 Y HN 0.509 nan 8.280 nan 0.000 0.550 701 G N 3.097 111.723 108.800 -0.291 0.000 2.199 701 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.254 701 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.254 701 G C -0.027 174.980 174.900 0.178 0.000 0.982 701 G CA -0.072 45.001 45.100 -0.045 0.000 0.632 701 G HN 0.625 nan 8.290 nan 0.000 0.529 702 W N 1.857 123.113 121.300 -0.072 0.000 1.975 702 W HA 0.535 5.191 4.660 -0.007 0.000 0.359 702 W C 1.409 177.901 176.519 -0.045 0.000 1.363 702 W CA 0.663 57.988 57.345 -0.033 0.000 1.376 702 W CB -0.171 29.287 29.460 -0.004 0.000 1.231 702 W HN 0.438 nan 8.180 nan 0.000 0.641 703 T N -1.765 112.886 114.554 0.162 0.000 2.944 703 T HA 0.262 4.609 4.350 -0.004 0.000 0.284 703 T C 0.956 175.720 174.700 0.108 0.000 1.010 703 T CA -0.856 61.285 62.100 0.067 0.000 1.025 703 T CB 1.670 70.527 68.868 -0.019 0.000 1.079 703 T HN 0.505 nan 8.240 nan 0.000 0.516 704 K N 0.206 120.607 120.400 0.003 0.000 2.152 704 K HA -0.211 4.107 4.320 -0.004 0.000 0.206 704 K C 2.071 178.657 176.600 -0.024 0.000 1.048 704 K CA 1.831 58.065 56.287 -0.088 0.000 0.933 704 K CB -0.102 32.148 32.500 -0.416 0.000 0.721 704 K HN 0.835 nan 8.250 nan 0.000 0.447 705 E N -0.418 119.753 120.200 -0.047 0.000 2.046 705 E HA -0.126 4.221 4.350 -0.004 0.000 0.190 705 E C 1.564 178.127 176.600 -0.061 0.000 0.982 705 E CA 1.895 58.258 56.400 -0.062 0.000 0.800 705 E CB -0.013 29.638 29.700 -0.081 0.000 0.756 705 E HN 0.247 nan 8.360 nan 0.000 0.449 706 T N 0.763 115.279 114.554 -0.063 0.000 2.720 706 T HA -0.178 4.169 4.350 -0.004 0.000 0.268 706 T C 1.891 176.621 174.700 0.049 0.000 1.037 706 T CA 1.336 63.341 62.100 -0.159 0.000 1.144 706 T CB -0.473 68.169 68.868 -0.376 0.000 0.864 706 T HN 0.363 nan 8.240 nan 0.000 0.444 707 A N 1.682 124.707 122.820 0.341 0.000 1.865 707 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 707 A C 2.228 179.927 177.584 0.191 0.000 1.191 707 A CA 1.843 54.132 52.037 0.421 0.000 0.623 707 A CB -0.674 18.570 19.000 0.407 0.000 0.826 707 A HN 0.564 nan 8.150 nan 0.000 0.444 708 E N -0.898 119.382 120.200 0.133 0.000 2.153 708 E HA -0.113 4.234 4.350 -0.004 0.000 0.194 708 E C 2.063 178.599 176.600 -0.106 0.000 0.988 708 E CA 1.539 57.971 56.400 0.053 0.000 0.811 708 E CB -0.210 29.522 29.700 0.052 0.000 0.746 708 E HN 0.682 nan 8.360 nan 0.000 0.466 709 T N 1.215 115.625 114.554 -0.240 0.000 2.821 709 T HA -0.138 4.209 4.350 -0.004 0.000 0.267 709 T C 1.821 176.015 174.700 -0.844 0.000 1.046 709 T CA 0.699 62.443 62.100 -0.593 0.000 1.139 709 T CB -0.150 68.292 68.868 -0.710 0.000 0.871 709 T HN 0.051 nan 8.240 nan 0.000 0.454 710 L N 1.350 122.322 121.223 -0.418 0.000 2.056 710 L HA 0.172 4.509 4.340 -0.004 0.000 0.207 710 L C 2.646 179.525 176.870 0.016 0.000 1.078 710 L CA 1.578 56.355 54.840 -0.105 0.000 0.749 710 L CB -0.964 41.233 42.059 0.229 0.000 0.901 710 L HN 0.221 nan 8.230 nan 0.000 0.433 711 A N -0.484 122.335 122.820 -0.002 0.000 1.865 711 A HA -0.292 4.026 4.320 -0.004 0.000 0.217 711 A C 2.474 180.077 177.584 0.030 0.000 1.191 711 A CA 2.174 54.226 52.037 0.024 0.000 0.623 711 A CB -0.716 18.299 19.000 0.024 0.000 0.826 711 A HN 0.455 nan 8.150 nan 0.000 0.444 712 K N -1.507 118.877 120.400 -0.026 0.000 2.057 712 K HA -0.194 4.124 4.320 -0.004 0.000 0.207 712 K C 1.889 178.588 176.600 0.164 0.000 1.049 712 K CA 1.608 57.909 56.287 0.023 0.000 0.931 712 K CB -0.252 32.226 32.500 -0.037 0.000 0.714 712 K HN 0.686 nan 8.250 nan 0.000 0.440 713 W N 0.774 122.103 121.300 0.049 0.000 2.381 713 W HA -0.083 4.580 4.660 0.005 0.000 0.301 713 W C 1.818 178.360 176.519 0.038 0.000 1.205 713 W CA 0.651 58.020 57.345 0.042 0.000 1.285 713 W CB -0.705 28.783 29.460 0.047 0.000 1.133 713 W HN 0.048 nan 8.180 nan 0.000 0.521 714 L N 0.574 121.962 121.223 0.275 0.000 2.592 714 L HA 0.031 4.369 4.340 -0.004 0.000 0.227 714 L C 0.550 177.485 176.870 0.109 0.000 1.127 714 L CA 0.337 55.278 54.840 0.169 0.000 0.884 714 L CB -0.681 41.469 42.059 0.151 0.000 1.065 714 L HN -0.015 nan 8.230 nan 0.000 0.457 715 N N 1.426 120.189 118.700 0.105 0.000 2.708 715 N HA -0.217 4.520 4.740 -0.004 0.000 0.255 715 N C -0.686 174.852 175.510 0.047 0.000 1.046 715 N CA 0.683 53.775 53.050 0.070 0.000 0.715 715 N CB -1.087 37.438 38.487 0.063 0.000 0.895 715 N HN 0.529 nan 8.380 nan 0.000 0.545 716 I N -3.000 117.594 120.570 0.040 0.000 2.769 716 I HA 0.656 4.824 4.170 -0.004 0.000 0.298 716 I C -0.249 175.870 176.117 0.004 0.000 1.128 716 I CA -1.130 60.180 61.300 0.017 0.000 1.031 716 I CB 2.165 40.171 38.000 0.009 0.000 1.235 716 I HN -0.026 nan 8.210 nan 0.000 0.423 717 E N 3.863 124.056 120.200 -0.011 0.000 2.231 717 E HA 0.647 4.995 4.350 -0.004 0.000 0.277 717 E C -1.403 175.161 176.600 -0.061 0.000 0.999 717 E CA -0.604 55.785 56.400 -0.018 0.000 0.827 717 E CB 2.081 31.775 29.700 -0.010 0.000 1.101 717 E HN 0.365 nan 8.360 nan 0.000 0.393 718 L N 2.067 123.244 121.223 -0.076 0.000 2.365 718 L HA 0.387 4.724 4.340 -0.004 0.000 0.273 718 L C -0.552 176.163 176.870 -0.257 0.000 1.000 718 L CA -0.334 54.374 54.840 -0.220 0.000 0.819 718 L CB 1.856 43.755 42.059 -0.267 0.000 1.284 718 L HN 0.525 nan 8.230 nan 0.000 0.418 719 E N 2.213 122.181 120.200 -0.387 0.000 2.222 719 E HA 0.548 4.896 4.350 -0.004 0.000 0.267 719 E C -1.648 174.680 176.600 -0.455 0.000 0.884 719 E CA -0.519 55.725 56.400 -0.260 0.000 0.764 719 E CB 1.215 30.840 29.700 -0.125 0.000 1.169 719 E HN 0.340 nan 8.360 nan 0.000 0.413 720 F N 1.796 121.739 119.950 -0.012 0.000 2.492 720 F HA 0.418 4.942 4.527 -0.005 0.000 0.327 720 F C 0.094 175.888 175.800 -0.011 0.000 1.079 720 F CA -0.583 57.409 58.000 -0.013 0.000 0.967 720 F CB 2.012 41.005 39.000 -0.012 0.000 1.169 720 F HN 0.324 nan 8.300 nan 0.000 0.472 721 Q N 1.348 121.244 119.800 0.159 0.000 2.271 721 Q HA 0.573 4.910 4.340 -0.004 0.000 0.268 721 Q C -0.280 175.764 176.000 0.074 0.000 1.021 721 Q CA -0.844 55.010 55.803 0.085 0.000 0.802 721 Q CB 2.518 31.279 28.738 0.037 0.000 1.282 721 Q HN 1.019 nan 8.270 nan 0.000 0.431 722 G N 1.521 110.354 108.800 0.055 0.000 2.795 722 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.664 722 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.664 722 G C -0.377 174.544 174.900 0.036 0.000 1.381 722 G CA -0.310 44.813 45.100 0.039 0.000 0.853 722 G HN 0.844 nan 8.290 nan 0.000 0.545 723 S N -0.343 115.367 115.700 0.018 0.000 2.654 723 S HA 1.030 5.498 4.470 -0.004 0.000 0.283 723 S C 0.531 175.131 174.600 -0.000 0.000 1.180 723 S CA 0.633 58.834 58.200 0.003 0.000 1.021 723 S CB 2.041 65.238 63.200 -0.004 0.000 1.018 723 S HN 2.874 nan 8.310 nan 0.000 0.532 724 G N 0.503 109.293 108.800 -0.015 0.000 2.321 724 G HA2 0.276 4.234 3.960 -0.004 0.000 0.339 724 G HA3 0.276 4.234 3.960 -0.004 0.000 0.339 724 G C 0.032 174.912 174.900 -0.033 0.000 1.518 724 G CA -0.185 44.903 45.100 -0.019 0.000 0.994 724 G HN 0.770 nan 8.290 nan 0.000 0.668 725 S N -0.846 114.833 115.700 -0.034 0.000 2.377 725 S HA 0.159 4.626 4.470 -0.004 0.000 0.223 725 S C 1.541 176.122 174.600 -0.032 0.000 1.030 725 S CA 1.697 59.874 58.200 -0.039 0.000 0.970 725 S CB -0.096 63.084 63.200 -0.033 0.000 0.830 725 S HN 1.634 nan 8.310 nan 0.000 0.473 726 T N 0.416 114.945 114.554 -0.040 0.000 2.859 726 T HA 0.629 4.976 4.350 -0.004 0.000 0.281 726 T C -0.184 174.473 174.700 -0.073 0.000 1.005 726 T CA -0.831 61.237 62.100 -0.053 0.000 1.025 726 T CB 1.387 70.186 68.868 -0.113 0.000 0.977 726 T HN -0.073 nan 8.240 nan 0.000 0.458 727 V N 3.665 123.556 119.914 -0.038 0.000 2.585 727 V HA 0.107 4.225 4.120 -0.004 0.000 0.296 727 V C 1.033 176.974 176.094 -0.254 0.000 1.035 727 V CA 0.150 62.418 62.300 -0.054 0.000 1.084 727 V CB 0.729 32.550 31.823 -0.004 0.000 0.953 727 V HN 0.960 nan 8.190 nan 0.000 0.483 728 Q N 2.967 122.685 119.800 -0.137 0.000 2.211 728 Q HA 0.321 4.659 4.340 -0.004 0.000 0.242 728 Q C 0.271 176.388 176.000 0.195 0.000 0.825 728 Q CA 0.107 55.863 55.803 -0.078 0.000 0.951 728 Q CB 1.464 30.205 28.738 0.006 0.000 1.130 728 Q HN 0.727 nan 8.270 nan 0.000 0.496 729 K N 0.937 121.390 120.400 0.088 0.000 2.562 729 K HA 0.223 4.541 4.320 -0.004 0.000 0.267 729 K C -1.771 174.827 176.600 -0.004 0.000 0.938 729 K CA -0.292 56.036 56.287 0.068 0.000 0.840 729 K CB 1.798 34.326 32.500 0.047 0.000 1.390 729 K HN -0.085 nan 8.250 nan 0.000 0.428 730 Q N 1.925 121.711 119.800 -0.024 0.000 2.305 730 Q HA 0.240 4.577 4.340 -0.004 0.000 0.271 730 Q C -0.408 175.556 176.000 -0.060 0.000 1.046 730 Q CA -0.821 54.940 55.803 -0.070 0.000 0.798 730 Q CB 2.037 30.711 28.738 -0.107 0.000 1.286 730 Q HN 0.675 nan 8.270 nan 0.000 0.435 731 D N 1.509 121.867 120.400 -0.070 0.000 2.224 731 D HA -0.059 4.579 4.640 -0.004 0.000 0.205 731 D C 0.293 176.561 176.300 -0.053 0.000 0.965 731 D CA 0.386 54.353 54.000 -0.055 0.000 0.852 731 D CB 0.226 40.991 40.800 -0.058 0.000 0.947 731 D HN 0.275 nan 8.370 nan 0.000 0.494 732 V N 1.559 121.434 119.914 -0.065 0.000 2.383 732 V HA 0.184 4.301 4.120 -0.004 0.000 0.275 732 V C 0.629 176.687 176.094 -0.059 0.000 1.036 732 V CA -0.837 61.428 62.300 -0.058 0.000 0.889 732 V CB 1.049 32.836 31.823 -0.061 0.000 0.985 732 V HN 0.062 nan 8.190 nan 0.000 0.459 733 R N 3.568 124.041 120.500 -0.046 0.000 2.537 733 R HA 0.425 4.762 4.340 -0.004 0.000 0.280 733 R C 0.524 176.797 176.300 -0.046 0.000 1.058 733 R CA 0.021 56.095 56.100 -0.043 0.000 1.057 733 R CB 0.550 30.830 30.300 -0.032 0.000 0.973 733 R HN 0.880 nan 8.270 nan 0.000 0.438 734 A N 3.553 126.343 122.820 -0.050 0.000 2.507 734 A HA 0.022 4.339 4.320 -0.004 0.000 0.235 734 A C 0.335 177.902 177.584 -0.028 0.000 1.070 734 A CA 0.260 52.269 52.037 -0.048 0.000 0.768 734 A CB 0.105 19.076 19.000 -0.047 0.000 1.011 734 A HN 1.063 nan 8.150 nan 0.000 0.502 735 N N -1.222 117.466 118.700 -0.019 0.000 2.965 735 N HA -0.136 4.601 4.740 -0.004 0.000 0.232 735 N C 0.087 175.592 175.510 -0.008 0.000 0.913 735 N CA 1.627 54.673 53.050 -0.007 0.000 0.981 735 N CB -2.101 36.383 38.487 -0.005 0.000 1.077 735 N HN 0.792 nan 8.380 nan 0.000 0.589 736 T N 0.743 115.289 114.554 -0.014 0.000 2.899 736 T HA 0.565 4.913 4.350 -0.004 0.000 0.295 736 T C 1.038 175.735 174.700 -0.006 0.000 1.033 736 T CA 0.155 62.248 62.100 -0.012 0.000 1.084 736 T CB 1.437 70.294 68.868 -0.018 0.000 0.979 736 T HN 0.401 nan 8.240 nan 0.000 0.532 737 A N 1.039 123.858 122.820 -0.003 0.000 2.448 737 A HA 0.358 4.676 4.320 -0.004 0.000 0.239 737 A C 1.138 178.723 177.584 0.002 0.000 1.080 737 A CA -0.306 51.733 52.037 0.002 0.000 0.779 737 A CB -0.194 18.808 19.000 0.002 0.000 1.026 737 A HN 0.840 nan 8.150 nan 0.000 0.499 738 I N -0.009 120.566 120.570 0.009 0.000 3.708 738 I HA 0.021 4.189 4.170 -0.004 0.000 0.302 738 I C 2.243 178.367 176.117 0.012 0.000 1.255 738 I CA 0.832 62.139 61.300 0.012 0.000 1.362 738 I CB -0.154 37.861 38.000 0.024 0.000 1.100 738 I HN 0.847 nan 8.210 nan 0.000 0.434 739 K N -0.219 120.188 120.400 0.011 0.000 2.113 739 K HA -0.181 4.137 4.320 -0.004 0.000 0.208 739 K C 0.940 177.544 176.600 0.008 0.000 1.047 739 K CA 2.173 58.466 56.287 0.011 0.000 0.928 739 K CB -0.358 32.147 32.500 0.009 0.000 0.716 739 K HN 0.207 nan 8.250 nan 0.000 0.446 740 D N 0.143 120.545 120.400 0.004 0.000 2.388 740 D HA 0.099 4.736 4.640 -0.004 0.000 0.208 740 D C 0.152 176.451 176.300 -0.002 0.000 1.035 740 D CA -0.034 53.967 54.000 0.001 0.000 0.875 740 D CB 0.241 41.040 40.800 -0.001 0.000 0.984 740 D HN 0.099 nan 8.370 nan 0.000 0.508 741 I N 2.004 122.572 120.570 -0.003 0.000 2.664 741 I HA -0.047 4.120 4.170 -0.004 0.000 0.284 741 I C 1.511 177.624 176.117 -0.007 0.000 1.154 741 I CA 0.388 61.682 61.300 -0.010 0.000 1.402 741 I CB 0.633 38.624 38.000 -0.015 0.000 1.395 741 I HN -0.231 nan 8.210 nan 0.000 0.545 742 K N 4.801 125.195 120.400 -0.011 0.000 2.348 742 K HA 0.192 4.509 4.320 -0.004 0.000 0.194 742 K C 0.530 177.119 176.600 -0.019 0.000 1.052 742 K CA 0.405 56.687 56.287 -0.009 0.000 1.004 742 K CB 0.784 33.281 32.500 -0.006 0.000 0.873 742 K HN 0.480 nan 8.250 nan 0.000 0.523 743 K N 0.614 120.996 120.400 -0.031 0.000 2.501 743 K HA 0.434 4.751 4.320 -0.004 0.000 0.252 743 K C -1.394 175.166 176.600 -0.067 0.000 0.934 743 K CA -0.432 55.827 56.287 -0.048 0.000 0.797 743 K CB 1.575 34.049 32.500 -0.043 0.000 1.270 743 K HN -0.141 nan 8.250 nan 0.000 0.431 744 I N 1.859 122.370 120.570 -0.098 0.000 2.730 744 I HA 0.325 4.492 4.170 -0.004 0.000 0.298 744 I C -0.675 175.333 176.117 -0.181 0.000 1.089 744 I CA -0.808 60.416 61.300 -0.127 0.000 1.041 744 I CB 2.640 40.558 38.000 -0.136 0.000 1.235 744 I HN 0.521 nan 8.210 nan 0.000 0.423 745 T N 6.072 120.522 114.554 -0.173 0.000 2.841 745 T HA 0.712 5.059 4.350 -0.004 0.000 0.283 745 T C -0.525 174.050 174.700 -0.209 0.000 1.000 745 T CA -0.561 61.416 62.100 -0.204 0.000 0.977 745 T CB 1.444 70.237 68.868 -0.126 0.000 0.979 745 T HN 0.244 nan 8.240 nan 0.000 0.446 746 L N 1.947 123.001 121.223 -0.282 0.000 2.370 746 L HA 0.662 5.000 4.340 -0.004 0.000 0.266 746 L C 0.062 176.901 176.870 -0.051 0.000 1.002 746 L CA -0.924 53.806 54.840 -0.185 0.000 0.818 746 L CB 2.300 44.210 42.059 -0.248 0.000 1.325 746 L HN 0.550 nan 8.230 nan 0.000 0.418 747 T N 3.061 117.617 114.554 0.003 0.000 2.859 747 T HA 0.606 4.954 4.350 -0.004 0.000 0.281 747 T C -0.371 174.364 174.700 0.059 0.000 1.005 747 T CA -0.539 61.586 62.100 0.042 0.000 1.025 747 T CB 1.498 70.382 68.868 0.027 0.000 0.977 747 T HN 0.127 nan 8.240 nan 0.000 0.458 748 L N 1.769 123.034 121.223 0.071 0.000 2.332 748 L HA 0.928 5.266 4.340 -0.004 0.000 0.269 748 L C 0.734 177.611 176.870 0.013 0.000 1.016 748 L CA -0.429 54.438 54.840 0.045 0.000 0.809 748 L CB 1.301 43.393 42.059 0.056 0.000 1.280 748 L HN 0.901 nan 8.230 nan 0.000 0.447 749 G N -0.559 108.234 108.800 -0.012 0.000 2.673 749 G HA2 0.561 4.518 3.960 -0.004 0.000 0.292 749 G HA3 0.561 4.518 3.960 -0.004 0.000 0.292 749 G C -1.740 173.149 174.900 -0.019 0.000 1.450 749 G CA -0.326 44.769 45.100 -0.010 0.000 0.837 749 G HN 0.578 nan 8.290 nan 0.000 0.505 750 D N 0.000 120.396 120.400 -0.007 0.000 6.856 750 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 750 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 750 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683