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 1fsx_1_D DATA FIRST_RESID 602 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 602 M HA 0.000 nan 4.480 nan 0.000 0.227 602 M C 0.000 176.279 176.300 -0.035 0.000 1.140 602 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 602 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 603 L N -0.261 120.939 121.223 -0.038 0.000 0.606 603 L HA -0.152 4.188 4.340 -0.001 0.000 0.356 603 L C 0.483 177.330 176.870 -0.039 0.000 1.005 603 L CA 1.523 56.335 54.840 -0.047 0.000 1.222 603 L CB -1.893 40.124 42.059 -0.070 0.000 0.015 603 L HN 0.987 nan 8.230 nan 0.000 0.100 604 T N -1.118 113.413 114.554 -0.038 0.000 2.788 604 T HA 0.632 4.982 4.350 -0.001 0.000 0.287 604 T C 1.227 175.908 174.700 -0.032 0.000 1.007 604 T CA -0.074 62.008 62.100 -0.030 0.000 1.005 604 T CB 1.273 70.125 68.868 -0.027 0.000 1.012 604 T HN 1.067 nan 8.240 nan 0.000 0.530 605 A N 0.270 123.075 122.820 -0.025 0.000 1.969 605 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 605 A C 2.318 179.888 177.584 -0.023 0.000 1.169 605 A CA 1.610 53.634 52.037 -0.023 0.000 0.635 605 A CB -1.005 17.986 19.000 -0.016 0.000 0.810 605 A HN 1.025 nan 8.150 nan 0.000 0.445 606 E N 0.441 120.628 120.200 -0.022 0.000 2.072 606 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 606 E C 1.601 178.183 176.600 -0.030 0.000 0.985 606 E CA 1.410 57.798 56.400 -0.020 0.000 0.801 606 E CB -0.389 29.300 29.700 -0.018 0.000 0.750 606 E HN 0.737 nan 8.360 nan 0.000 0.452 607 E N 1.190 121.364 120.200 -0.043 0.000 2.031 607 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 607 E C 2.227 178.779 176.600 -0.080 0.000 0.994 607 E CA 1.161 57.521 56.400 -0.066 0.000 0.800 607 E CB -0.137 29.518 29.700 -0.075 0.000 0.752 607 E HN 0.189 nan 8.360 nan 0.000 0.447 608 K N 0.536 120.893 120.400 -0.071 0.000 2.074 608 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 608 K C 2.110 178.683 176.600 -0.046 0.000 1.048 608 K CA 1.319 57.562 56.287 -0.073 0.000 0.926 608 K CB -0.118 32.349 32.500 -0.054 0.000 0.713 608 K HN 0.098 nan 8.250 nan 0.000 0.444 609 A N 0.665 123.472 122.820 -0.023 0.000 1.898 609 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 609 A C 2.261 179.862 177.584 0.028 0.000 1.181 609 A CA 1.686 53.726 52.037 0.005 0.000 0.620 609 A CB -0.620 18.385 19.000 0.007 0.000 0.819 609 A HN 0.443 nan 8.150 nan 0.000 0.442 610 A N -0.586 122.241 122.820 0.013 0.000 1.898 610 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 610 A C 2.239 179.878 177.584 0.092 0.000 1.181 610 A CA 1.739 53.801 52.037 0.042 0.000 0.620 610 A CB -0.936 18.064 19.000 -0.000 0.000 0.819 610 A HN 0.349 nan 8.150 nan 0.000 0.442 611 V N -0.423 119.482 119.914 -0.014 0.000 2.295 611 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 611 V C 2.782 178.962 176.094 0.144 0.000 1.049 611 V CA 2.531 64.773 62.300 -0.097 0.000 1.024 611 V CB -1.105 30.469 31.823 -0.415 0.000 0.648 611 V HN 0.606 nan 8.190 nan 0.000 0.447 612 T N 0.186 114.791 114.554 0.086 0.000 2.684 612 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 612 T C 2.005 176.841 174.700 0.227 0.000 1.036 612 T CA 1.714 63.899 62.100 0.142 0.000 1.148 612 T CB -0.404 68.500 68.868 0.060 0.000 0.863 612 T HN 0.574 nan 8.240 nan 0.000 0.436 613 A N 0.733 123.668 122.820 0.192 0.000 1.898 613 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 613 A C 2.007 179.725 177.584 0.224 0.000 1.181 613 A CA 1.263 53.406 52.037 0.176 0.000 0.620 613 A CB -0.902 18.181 19.000 0.139 0.000 0.819 613 A HN 0.494 nan 8.150 nan 0.000 0.442 614 F N -0.749 119.306 119.950 0.175 0.000 2.102 614 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 614 F C 2.177 178.073 175.800 0.160 0.000 1.105 614 F CA 1.573 59.667 58.000 0.156 0.000 1.239 614 F CB -0.432 38.745 39.000 0.296 0.000 0.991 614 F HN 0.522 nan 8.300 nan 0.000 0.474 615 W N 1.489 122.880 121.300 0.151 0.000 2.341 615 W HA -0.184 4.476 4.660 0.000 0.000 0.283 615 W C 2.159 178.635 176.519 -0.073 0.000 1.215 615 W CA 1.360 58.737 57.345 0.053 0.000 1.211 615 W CB -0.800 28.783 29.460 0.206 0.000 1.131 615 W HN 0.214 nan 8.180 nan 0.000 0.552 616 G N 0.648 109.462 108.800 0.022 0.000 2.462 616 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 616 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 616 G C 1.416 176.218 174.900 -0.164 0.000 1.121 616 G CA 0.853 45.924 45.100 -0.049 0.000 0.758 616 G HN 0.320 nan 8.290 nan 0.000 0.559 617 K N -0.153 120.081 120.400 -0.276 0.000 2.374 617 K HA 0.233 4.553 4.320 -0.001 0.000 0.196 617 K C 0.049 176.526 176.600 -0.207 0.000 1.023 617 K CA -0.267 55.896 56.287 -0.207 0.000 1.103 617 K CB 1.051 33.460 32.500 -0.151 0.000 0.848 617 K HN 0.107 nan 8.250 nan 0.000 0.528 618 V N 3.503 123.142 119.914 -0.458 0.000 2.439 618 V HA 0.015 4.135 4.120 -0.001 0.000 0.271 618 V C 0.413 176.282 176.094 -0.374 0.000 1.040 618 V CA -0.210 61.811 62.300 -0.465 0.000 1.002 618 V CB 0.540 31.748 31.823 -1.024 0.000 1.000 618 V HN 0.113 nan 8.190 nan 0.000 0.477 619 K N 4.967 125.235 120.400 -0.221 0.000 2.110 619 K HA 0.083 4.402 4.320 -0.001 0.000 0.260 619 K C 1.200 177.690 176.600 -0.183 0.000 1.126 619 K CA 0.006 56.185 56.287 -0.180 0.000 1.005 619 K CB 0.866 33.279 32.500 -0.144 0.000 1.336 619 K HN 0.709 nan 8.250 nan 0.000 0.369 620 V N -0.181 119.616 119.914 -0.195 0.000 2.594 620 V HA -0.252 3.868 4.120 -0.001 0.000 0.253 620 V C 1.753 177.817 176.094 -0.050 0.000 1.069 620 V CA 1.934 64.161 62.300 -0.121 0.000 1.082 620 V CB -0.425 31.376 31.823 -0.036 0.000 0.680 620 V HN 0.566 nan 8.190 nan 0.000 0.469 621 D N 0.703 121.073 120.400 -0.051 0.000 2.144 621 D HA -0.237 4.402 4.640 -0.001 0.000 0.199 621 D C 1.835 178.112 176.300 -0.038 0.000 0.984 621 D CA 2.018 56.000 54.000 -0.030 0.000 0.834 621 D CB -0.283 40.498 40.800 -0.032 0.000 0.955 621 D HN 0.679 nan 8.370 nan 0.000 0.465 622 E N 0.327 120.489 120.200 -0.064 0.000 2.030 622 E HA -0.028 4.322 4.350 -0.001 0.000 0.189 622 E C 2.522 179.080 176.600 -0.071 0.000 0.974 622 E CA 0.517 56.875 56.400 -0.070 0.000 0.807 622 E CB 0.045 29.689 29.700 -0.094 0.000 0.771 622 E HN 0.028 nan 8.360 nan 0.000 0.451 623 V N 1.331 121.191 119.914 -0.091 0.000 2.324 623 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 623 V C 2.333 178.395 176.094 -0.053 0.000 1.060 623 V CA 2.149 64.397 62.300 -0.087 0.000 1.042 623 V CB -1.137 30.619 31.823 -0.113 0.000 0.650 623 V HN 0.469 nan 8.190 nan 0.000 0.450 624 G N -0.183 108.599 108.800 -0.029 0.000 2.446 624 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 624 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 624 G C 1.624 176.529 174.900 0.009 0.000 1.168 624 G CA 0.969 46.073 45.100 0.007 0.000 0.771 624 G HN 0.604 nan 8.290 nan 0.000 0.551 625 G N 0.216 109.015 108.800 -0.001 0.000 2.418 625 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.217 625 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.217 625 G C 1.558 176.449 174.900 -0.014 0.000 1.158 625 G CA 1.151 46.252 45.100 0.002 0.000 0.771 625 G HN 0.532 nan 8.290 nan 0.000 0.545 626 E N 0.361 120.542 120.200 -0.031 0.000 2.106 626 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 626 E C 2.746 179.325 176.600 -0.036 0.000 0.984 626 E CA 0.809 57.184 56.400 -0.041 0.000 0.806 626 E CB -0.165 29.501 29.700 -0.058 0.000 0.750 626 E HN 0.343 nan 8.360 nan 0.000 0.458 627 A N 1.095 123.898 122.820 -0.029 0.000 1.855 627 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 627 A C 2.125 179.706 177.584 -0.005 0.000 1.191 627 A CA 1.214 53.240 52.037 -0.018 0.000 0.613 627 A CB -0.711 18.275 19.000 -0.023 0.000 0.829 627 A HN 0.361 nan 8.150 nan 0.000 0.442 628 L N 0.024 121.246 121.223 -0.001 0.000 2.093 628 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 628 L C 2.420 179.247 176.870 -0.071 0.000 1.085 628 L CA 2.102 56.927 54.840 -0.024 0.000 0.755 628 L CB -0.858 41.198 42.059 -0.005 0.000 0.904 628 L HN 0.334 nan 8.230 nan 0.000 0.435 629 G N -0.898 107.871 108.800 -0.052 0.000 2.421 629 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 629 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 629 G C 1.750 176.611 174.900 -0.065 0.000 1.171 629 G CA 0.733 45.798 45.100 -0.060 0.000 0.775 629 G HN 0.354 nan 8.290 nan 0.000 0.543 630 R N -0.543 119.926 120.500 -0.053 0.000 2.096 630 R HA -0.002 4.337 4.340 -0.001 0.000 0.235 630 R C 2.506 178.771 176.300 -0.059 0.000 1.127 630 R CA 1.068 57.132 56.100 -0.061 0.000 0.968 630 R CB -0.477 29.796 30.300 -0.045 0.000 0.861 630 R HN 0.380 nan 8.270 nan 0.000 0.440 631 L N 0.687 121.903 121.223 -0.011 0.000 2.046 631 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 631 L C 1.731 178.581 176.870 -0.032 0.000 1.077 631 L CA 1.650 56.524 54.840 0.056 0.000 0.747 631 L CB -0.227 41.867 42.059 0.059 0.000 0.896 631 L HN 0.062 nan 8.230 nan 0.000 0.432 632 L N -1.537 119.633 121.223 -0.088 0.000 2.217 632 L HA -0.075 4.265 4.340 -0.001 0.000 0.211 632 L C 2.304 179.098 176.870 -0.127 0.000 1.107 632 L CA 1.039 55.812 54.840 -0.113 0.000 0.783 632 L CB -0.856 41.124 42.059 -0.131 0.000 0.919 632 L HN 0.099 nan 8.230 nan 0.000 0.442 633 V N -1.727 118.108 119.914 -0.131 0.000 2.331 633 V HA -0.127 3.992 4.120 -0.001 0.000 0.242 633 V C 2.292 178.257 176.094 -0.214 0.000 1.034 633 V CA 1.080 63.297 62.300 -0.138 0.000 1.027 633 V CB -0.025 31.731 31.823 -0.111 0.000 0.667 633 V HN 0.170 nan 8.190 nan 0.000 0.457 634 V N -1.357 118.367 119.914 -0.317 0.000 2.427 634 V HA -0.138 3.982 4.120 -0.001 0.000 0.248 634 V C 0.837 176.435 176.094 -0.827 0.000 1.051 634 V CA 1.372 63.327 62.300 -0.576 0.000 1.048 634 V CB -0.642 30.731 31.823 -0.749 0.000 0.666 634 V HN 0.600 nan 8.190 nan 0.000 0.456 635 Y N -0.754 119.314 120.300 -0.385 0.000 2.837 635 Y HA 0.399 4.949 4.550 -0.000 0.000 0.356 635 Y C -1.725 173.596 175.900 -0.966 0.000 1.035 635 Y CA -3.138 54.413 58.100 -0.914 0.000 1.165 635 Y CB 0.292 38.173 38.460 -0.965 0.000 1.147 635 Y HN 0.161 nan 8.280 nan 0.000 0.628 636 P HA -0.256 nan 4.420 nan 0.000 0.218 636 P C 1.304 178.565 177.300 -0.066 0.000 1.152 636 P CA 2.336 65.335 63.100 -0.168 0.000 0.857 636 P CB -0.058 31.641 31.700 -0.003 0.000 0.787 637 W N -0.268 121.111 121.300 0.131 0.000 2.421 637 W HA -0.134 4.526 4.660 -0.001 0.000 0.270 637 W C 1.651 178.288 176.519 0.196 0.000 1.233 637 W CA 1.568 58.985 57.345 0.120 0.000 1.226 637 W CB -2.603 26.921 29.460 0.107 0.000 1.121 637 W HN -0.045 nan 8.180 nan 0.000 0.579 638 T N -1.425 113.065 114.554 -0.106 0.000 2.929 638 T HA -0.215 4.135 4.350 -0.001 0.000 0.271 638 T C 1.524 176.463 174.700 0.398 0.000 1.085 638 T CA 1.602 63.839 62.100 0.229 0.000 1.125 638 T CB -0.635 68.253 68.868 0.033 0.000 0.874 638 T HN 0.495 nan 8.240 nan 0.000 0.494 639 Q N 0.537 120.455 119.800 0.197 0.000 2.291 639 Q HA -0.003 4.336 4.340 -0.001 0.000 0.205 639 Q C 2.445 178.530 176.000 0.142 0.000 0.970 639 Q CA 0.757 56.674 55.803 0.190 0.000 0.876 639 Q CB -0.291 28.492 28.738 0.076 0.000 0.935 639 Q HN 0.588 nan 8.270 nan 0.000 0.455 640 R N 0.542 121.077 120.500 0.057 0.000 2.139 640 R HA -0.171 4.168 4.340 -0.001 0.000 0.243 640 R C 1.230 177.341 176.300 -0.315 0.000 1.145 640 R CA 1.401 57.398 56.100 -0.172 0.000 0.976 640 R CB -0.089 30.012 30.300 -0.332 0.000 0.866 640 R HN 0.221 nan 8.270 nan 0.000 0.449 641 F N -1.223 118.645 119.950 -0.136 0.000 2.710 641 F HA 0.089 4.616 4.527 -0.001 0.000 0.298 641 F C 0.620 175.958 175.800 -0.770 0.000 1.137 641 F CA 0.377 58.113 58.000 -0.439 0.000 1.444 641 F CB 0.337 38.977 39.000 -0.600 0.000 1.111 641 F HN -0.067 nan 8.300 nan 0.000 0.580 642 F N -0.320 119.533 119.950 -0.161 0.000 2.805 642 F HA 0.191 4.717 4.527 -0.001 0.000 0.317 642 F C 1.409 177.042 175.800 -0.279 0.000 1.146 642 F CA -0.697 56.987 58.000 -0.526 0.000 1.265 642 F CB -0.466 37.977 39.000 -0.928 0.000 0.992 642 F HN -0.078 nan 8.300 nan 0.000 0.511 643 E N -0.474 119.727 120.200 0.001 0.000 2.209 643 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 643 E C 1.767 178.444 176.600 0.128 0.000 0.993 643 E CA 1.604 58.036 56.400 0.055 0.000 0.819 643 E CB -0.766 28.944 29.700 0.017 0.000 0.745 643 E HN 0.302 nan 8.360 nan 0.000 0.477 644 S N 0.255 116.058 115.700 0.171 0.000 2.507 644 S HA -0.056 4.414 4.470 -0.001 0.000 0.235 644 S C 1.371 176.241 174.600 0.451 0.000 0.988 644 S CA 0.533 58.896 58.200 0.271 0.000 0.944 644 S CB -0.689 62.674 63.200 0.271 0.000 0.762 644 S HN 0.362 nan 8.310 nan 0.000 0.526 645 F N 2.298 122.309 119.950 0.101 0.000 2.811 645 F HA 0.271 4.797 4.527 -0.001 0.000 0.301 645 F C 2.057 177.890 175.800 0.055 0.000 1.151 645 F CA -0.204 57.846 58.000 0.085 0.000 1.412 645 F CB -0.251 38.808 39.000 0.099 0.000 1.113 645 F HN 0.493 nan 8.300 nan 0.000 0.579 646 G N 0.830 109.765 108.800 0.225 0.000 2.596 646 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.258 646 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.258 646 G C -0.770 174.194 174.900 0.107 0.000 1.207 646 G CA -0.090 45.087 45.100 0.128 0.000 0.954 646 G HN 0.253 nan 8.290 nan 0.000 0.551 647 D N 1.294 121.744 120.400 0.083 0.000 2.316 647 D HA 0.626 5.266 4.640 -0.001 0.000 0.245 647 D C 1.086 177.422 176.300 0.062 0.000 1.171 647 D CA -0.075 53.961 54.000 0.061 0.000 0.856 647 D CB 0.579 41.404 40.800 0.041 0.000 1.090 647 D HN 0.429 nan 8.370 nan 0.000 0.476 648 L N 2.522 123.776 121.223 0.051 0.000 3.259 648 L HA 0.094 4.434 4.340 -0.001 0.000 0.292 648 L C 1.880 178.761 176.870 0.019 0.000 1.219 648 L CA -0.147 54.715 54.840 0.036 0.000 1.035 648 L CB 0.282 42.365 42.059 0.041 0.000 1.424 648 L HN 0.333 nan 8.230 nan 0.000 0.603 649 S N -0.762 114.950 115.700 0.019 0.000 2.440 649 S HA -0.095 4.375 4.470 -0.001 0.000 0.240 649 S C 1.047 175.649 174.600 0.003 0.000 1.014 649 S CA 1.205 59.412 58.200 0.012 0.000 0.980 649 S CB -0.838 62.370 63.200 0.014 0.000 0.775 649 S HN 0.550 nan 8.310 nan 0.000 0.499 650 T N -3.685 110.869 114.554 -0.001 0.000 2.896 650 T HA 0.820 5.169 4.350 -0.001 0.000 0.297 650 T C 0.979 175.669 174.700 -0.015 0.000 1.108 650 T CA -0.461 61.634 62.100 -0.008 0.000 1.004 650 T CB 1.542 70.406 68.868 -0.006 0.000 1.159 650 T HN 0.101 nan 8.240 nan 0.000 0.499 651 A N 0.843 123.650 122.820 -0.023 0.000 1.948 651 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 651 A C 1.903 179.471 177.584 -0.026 0.000 1.177 651 A CA 2.035 54.053 52.037 -0.032 0.000 0.636 651 A CB -1.007 17.971 19.000 -0.037 0.000 0.815 651 A HN 0.929 nan 8.150 nan 0.000 0.449 652 D N -0.604 119.784 120.400 -0.019 0.000 2.194 652 D HA 0.078 4.718 4.640 -0.001 0.000 0.204 652 D C 2.234 178.529 176.300 -0.010 0.000 0.964 652 D CA 1.105 55.096 54.000 -0.016 0.000 0.846 652 D CB -0.123 40.668 40.800 -0.015 0.000 0.962 652 D HN 0.448 nan 8.370 nan 0.000 0.490 653 A N 0.823 123.640 122.820 -0.004 0.000 1.930 653 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 653 A C 2.498 180.088 177.584 0.009 0.000 1.175 653 A CA 0.930 52.970 52.037 0.005 0.000 0.627 653 A CB -0.572 18.434 19.000 0.010 0.000 0.815 653 A HN 0.096 nan 8.150 nan 0.000 0.443 654 V N 0.016 119.931 119.914 0.001 0.000 2.244 654 V HA -0.256 3.864 4.120 -0.001 0.000 0.244 654 V C 2.628 178.719 176.094 -0.005 0.000 1.042 654 V CA 1.941 64.241 62.300 -0.000 0.000 1.006 654 V CB -0.686 31.123 31.823 -0.022 0.000 0.641 654 V HN 0.491 nan 8.190 nan 0.000 0.446 655 M N 0.377 119.967 119.600 -0.016 0.000 2.279 655 M HA -0.098 4.382 4.480 -0.001 0.000 0.264 655 M C 1.470 177.762 176.300 -0.013 0.000 1.062 655 M CA 1.415 56.703 55.300 -0.020 0.000 1.099 655 M CB -1.264 31.319 32.600 -0.028 0.000 1.394 655 M HN 0.437 nan 8.290 nan 0.000 0.426 656 N N 0.390 119.085 118.700 -0.008 0.000 2.230 656 N HA 0.010 4.749 4.740 -0.001 0.000 0.202 656 N C 0.247 175.757 175.510 -0.000 0.000 1.119 656 N CA -0.037 53.009 53.050 -0.007 0.000 0.851 656 N CB 0.180 38.661 38.487 -0.009 0.000 0.990 656 N HN 0.349 nan 8.380 nan 0.000 0.497 657 N N 2.671 121.377 118.700 0.011 0.000 2.452 657 N HA 0.051 4.791 4.740 -0.001 0.000 0.266 657 N C -1.754 173.761 175.510 0.008 0.000 1.175 657 N CA -1.198 51.865 53.050 0.022 0.000 0.945 657 N CB 1.723 40.245 38.487 0.058 0.000 1.063 657 N HN -0.066 nan 8.380 nan 0.000 0.472 658 P HA -0.144 nan 4.420 nan 0.000 0.216 658 P C 0.762 178.024 177.300 -0.063 0.000 1.153 658 P CA 1.736 64.816 63.100 -0.033 0.000 0.858 658 P CB 0.307 31.984 31.700 -0.038 0.000 0.789 659 K N -0.835 119.485 120.400 -0.134 0.000 2.217 659 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 659 K C 1.947 178.456 176.600 -0.152 0.000 1.051 659 K CA 0.894 56.990 56.287 -0.318 0.000 0.952 659 K CB -0.675 31.351 32.500 -0.791 0.000 0.736 659 K HN 0.046 nan 8.250 nan 0.000 0.453 660 V N 2.234 122.185 119.914 0.060 0.000 2.295 660 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 660 V C 2.047 178.208 176.094 0.112 0.000 1.049 660 V CA 1.725 64.135 62.300 0.184 0.000 1.024 660 V CB -0.365 31.527 31.823 0.115 0.000 0.648 660 V HN 0.292 nan 8.190 nan 0.000 0.447 661 K N 0.216 120.646 120.400 0.049 0.000 2.147 661 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 661 K C 2.220 178.844 176.600 0.041 0.000 1.049 661 K CA 1.394 57.699 56.287 0.031 0.000 0.936 661 K CB -0.312 32.191 32.500 0.005 0.000 0.722 661 K HN 0.492 nan 8.250 nan 0.000 0.446 662 A N 0.661 123.506 122.820 0.041 0.000 1.898 662 A HA -0.160 4.159 4.320 -0.001 0.000 0.214 662 A C 1.910 179.548 177.584 0.090 0.000 1.183 662 A CA 1.348 53.408 52.037 0.040 0.000 0.622 662 A CB -0.598 18.403 19.000 0.001 0.000 0.824 662 A HN 0.322 nan 8.150 nan 0.000 0.444 663 H N -0.390 118.728 119.070 0.080 0.000 2.423 663 H HA 0.040 4.595 4.556 -0.001 0.000 0.297 663 H C 2.100 177.525 175.328 0.162 0.000 1.075 663 H CA 1.526 57.683 56.048 0.181 0.000 1.342 663 H CB -0.287 29.699 29.762 0.374 0.000 1.395 663 H HN 0.372 nan 8.280 nan 0.000 0.530 664 G N 0.355 109.252 108.800 0.162 0.000 2.421 664 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.216 664 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.216 664 G C 1.719 176.654 174.900 0.059 0.000 1.171 664 G CA 0.992 46.152 45.100 0.099 0.000 0.775 664 G HN 0.369 nan 8.290 nan 0.000 0.543 665 K N 0.740 121.167 120.400 0.045 0.000 2.063 665 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 665 K C 2.359 178.988 176.600 0.048 0.000 1.048 665 K CA 1.356 57.668 56.287 0.042 0.000 0.928 665 K CB -0.190 32.327 32.500 0.027 0.000 0.713 665 K HN 0.100 nan 8.250 nan 0.000 0.442 666 K N 0.216 120.615 120.400 -0.001 0.000 2.026 666 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 666 K C 2.040 178.652 176.600 0.020 0.000 1.048 666 K CA 1.436 57.707 56.287 -0.026 0.000 0.929 666 K CB -0.367 32.051 32.500 -0.136 0.000 0.713 666 K HN 0.096 nan 8.250 nan 0.000 0.439 667 V N 2.055 121.972 119.914 0.004 0.000 2.343 667 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 667 V C 2.484 178.768 176.094 0.316 0.000 1.051 667 V CA 1.287 63.683 62.300 0.161 0.000 1.036 667 V CB -0.371 31.566 31.823 0.190 0.000 0.654 667 V HN 0.275 nan 8.190 nan 0.000 0.451 668 L N -0.125 121.252 121.223 0.257 0.000 2.141 668 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 668 L C 2.340 179.452 176.870 0.403 0.000 1.094 668 L CA 1.878 56.925 54.840 0.345 0.000 0.763 668 L CB -1.057 41.135 42.059 0.221 0.000 0.908 668 L HN 0.417 nan 8.230 nan 0.000 0.437 669 D N -0.617 119.942 120.400 0.264 0.000 2.178 669 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 669 D C 2.276 178.708 176.300 0.220 0.000 0.980 669 D CA 1.028 55.162 54.000 0.223 0.000 0.842 669 D CB 0.217 41.097 40.800 0.134 0.000 0.948 669 D HN 0.167 nan 8.370 nan 0.000 0.472 670 S N -0.093 115.749 115.700 0.236 0.000 2.399 670 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 670 S C 1.736 176.490 174.600 0.256 0.000 1.022 670 S CA 0.457 58.782 58.200 0.208 0.000 0.983 670 S CB -0.224 63.162 63.200 0.310 0.000 0.803 670 S HN 0.207 nan 8.310 nan 0.000 0.480 671 F N 1.982 122.074 119.950 0.237 0.000 2.113 671 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 671 F C 2.752 178.559 175.800 0.012 0.000 1.103 671 F CA 1.185 59.280 58.000 0.159 0.000 1.248 671 F CB -0.506 38.578 39.000 0.140 0.000 0.999 671 F HN 0.085 nan 8.300 nan 0.000 0.475 672 S N -0.214 115.677 115.700 0.319 0.000 2.383 672 S HA -0.248 4.221 4.470 -0.001 0.000 0.229 672 S C 1.980 176.610 174.600 0.049 0.000 1.030 672 S CA 1.387 59.716 58.200 0.215 0.000 1.002 672 S CB -0.651 62.819 63.200 0.450 0.000 0.829 672 S HN 0.457 nan 8.310 nan 0.000 0.467 673 N N 1.076 119.809 118.700 0.055 0.000 2.244 673 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 673 N C 1.837 177.298 175.510 -0.081 0.000 1.016 673 N CA 1.182 54.212 53.050 -0.034 0.000 0.866 673 N CB -0.263 38.202 38.487 -0.037 0.000 0.980 673 N HN 0.455 nan 8.380 nan 0.000 0.430 674 G N 0.568 109.335 108.800 -0.054 0.000 2.448 674 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.218 674 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.218 674 G C 1.534 176.410 174.900 -0.040 0.000 1.135 674 G CA 0.069 45.175 45.100 0.011 0.000 0.784 674 G HN 0.233 nan 8.290 nan 0.000 0.543 675 M N 0.457 119.981 119.600 -0.127 0.000 2.476 675 M HA 0.072 4.551 4.480 -0.001 0.000 0.262 675 M C 1.544 177.738 176.300 -0.177 0.000 1.079 675 M CA 0.909 56.089 55.300 -0.199 0.000 1.104 675 M CB -0.248 32.130 32.600 -0.370 0.000 1.409 675 M HN 0.068 nan 8.290 nan 0.000 0.467 676 K N -0.919 119.339 120.400 -0.237 0.000 2.374 676 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 676 K C 0.054 176.346 176.600 -0.513 0.000 1.023 676 K CA 0.453 56.526 56.287 -0.356 0.000 1.103 676 K CB 0.043 32.278 32.500 -0.441 0.000 0.848 676 K HN 0.489 nan 8.250 nan 0.000 0.528 677 H N 0.027 119.056 119.070 -0.068 0.000 2.767 677 H HA 0.270 4.826 4.556 -0.000 0.000 0.235 677 H C 0.823 176.121 175.328 -0.050 0.000 1.256 677 H CA -0.204 55.805 56.048 -0.065 0.000 0.957 677 H CB 0.161 29.866 29.762 -0.095 0.000 2.117 677 H HN -0.152 nan 8.280 nan 0.000 0.602 678 L N 0.295 121.525 121.223 0.011 0.000 2.651 678 L HA -0.140 4.200 4.340 -0.001 0.000 0.236 678 L C 0.601 177.474 176.870 0.005 0.000 1.173 678 L CA 1.092 55.928 54.840 -0.007 0.000 0.843 678 L CB 0.095 42.123 42.059 -0.052 0.000 0.964 678 L HN 0.455 nan 8.230 nan 0.000 0.454 679 D N -1.728 118.686 120.400 0.023 0.000 2.449 679 D HA 0.009 4.649 4.640 -0.001 0.000 0.210 679 D C 0.334 176.642 176.300 0.014 0.000 1.094 679 D CA 0.413 54.420 54.000 0.012 0.000 0.846 679 D CB 0.457 41.262 40.800 0.009 0.000 1.003 679 D HN 0.105 nan 8.370 nan 0.000 0.504 680 D N 0.551 120.969 120.400 0.029 0.000 2.613 680 D HA 0.176 4.816 4.640 -0.001 0.000 0.312 680 D C 0.981 177.294 176.300 0.022 0.000 1.202 680 D CA -0.138 53.864 54.000 0.003 0.000 0.825 680 D CB 0.046 40.825 40.800 -0.035 0.000 1.113 680 D HN -0.103 nan 8.370 nan 0.000 0.502 681 L N 0.640 121.897 121.223 0.057 0.000 2.131 681 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 681 L C 2.139 179.108 176.870 0.164 0.000 1.087 681 L CA 0.509 55.431 54.840 0.137 0.000 0.767 681 L CB -0.104 42.026 42.059 0.117 0.000 0.917 681 L HN 0.166 nan 8.230 nan 0.000 0.441 682 K N 0.211 120.662 120.400 0.084 0.000 2.360 682 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 682 K C 1.859 178.492 176.600 0.054 0.000 1.046 682 K CA 1.265 57.598 56.287 0.077 0.000 0.945 682 K CB -0.279 32.197 32.500 -0.040 0.000 0.750 682 K HN 0.384 nan 8.250 nan 0.000 0.464 683 G N 0.417 109.220 108.800 0.006 0.000 2.490 683 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.211 683 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.211 683 G C 1.497 176.350 174.900 -0.078 0.000 1.159 683 G CA 0.287 45.362 45.100 -0.041 0.000 0.819 683 G HN 0.156 nan 8.290 nan 0.000 0.539 684 T N 1.156 115.622 114.554 -0.145 0.000 2.759 684 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 684 T C 1.546 176.017 174.700 -0.382 0.000 1.042 684 T CA 0.914 62.816 62.100 -0.331 0.000 1.140 684 T CB -0.304 68.300 68.868 -0.440 0.000 0.864 684 T HN 0.243 nan 8.240 nan 0.000 0.455 685 F N 0.535 120.447 119.950 -0.062 0.000 2.660 685 F HA 0.498 5.025 4.527 -0.001 0.000 0.302 685 F C 2.020 177.795 175.800 -0.042 0.000 1.103 685 F CA -0.524 57.428 58.000 -0.080 0.000 1.340 685 F CB -0.290 38.619 39.000 -0.152 0.000 1.048 685 F HN 0.078 nan 8.300 nan 0.000 0.551 686 A N 0.625 123.536 122.820 0.151 0.000 1.883 686 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 686 A C 2.471 180.091 177.584 0.060 0.000 1.186 686 A CA 2.074 54.221 52.037 0.185 0.000 0.624 686 A CB -0.998 18.094 19.000 0.154 0.000 0.822 686 A HN 0.346 nan 8.150 nan 0.000 0.444 687 A N -1.141 121.697 122.820 0.031 0.000 1.898 687 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 687 A C 2.032 179.634 177.584 0.031 0.000 1.181 687 A CA 1.604 53.649 52.037 0.013 0.000 0.620 687 A CB -0.519 18.480 19.000 -0.002 0.000 0.819 687 A HN 0.431 nan 8.150 nan 0.000 0.442 688 L N -0.116 121.152 121.223 0.075 0.000 2.141 688 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 688 L C 2.740 179.702 176.870 0.152 0.000 1.094 688 L CA 2.061 57.001 54.840 0.167 0.000 0.763 688 L CB -0.784 41.419 42.059 0.241 0.000 0.908 688 L HN 0.444 nan 8.230 nan 0.000 0.437 689 S N -1.080 114.612 115.700 -0.013 0.000 2.355 689 S HA -0.214 4.255 4.470 -0.001 0.000 0.222 689 S C 2.047 176.570 174.600 -0.129 0.000 1.031 689 S CA 1.386 59.490 58.200 -0.160 0.000 0.993 689 S CB -0.241 62.715 63.200 -0.407 0.000 0.859 689 S HN 0.550 nan 8.310 nan 0.000 0.453 690 E N 0.059 120.187 120.200 -0.119 0.000 2.150 690 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 690 E C 2.109 178.650 176.600 -0.099 0.000 0.985 690 E CA 1.103 57.429 56.400 -0.125 0.000 0.814 690 E CB -0.218 29.433 29.700 -0.081 0.000 0.752 690 E HN 0.499 nan 8.360 nan 0.000 0.466 691 L N 0.764 121.959 121.223 -0.046 0.000 1.976 691 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 691 L C 2.104 178.904 176.870 -0.116 0.000 1.071 691 L CA 2.224 57.013 54.840 -0.084 0.000 0.746 691 L CB -0.742 41.270 42.059 -0.078 0.000 0.890 691 L HN 0.150 nan 8.230 nan 0.000 0.432 692 H N -1.633 117.411 119.070 -0.042 0.000 2.387 692 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 692 H C 2.208 177.547 175.328 0.018 0.000 1.099 692 H CA 1.941 58.008 56.048 0.032 0.000 1.315 692 H CB -0.485 29.374 29.762 0.161 0.000 1.380 692 H HN 0.443 nan 8.280 nan 0.000 0.513 693 C N 0.018 119.322 119.300 0.007 0.000 2.739 693 C HA -0.050 4.410 4.460 -0.001 0.000 0.285 693 C C 2.286 177.096 174.990 -0.299 0.000 1.301 693 C CA 0.668 59.511 59.018 -0.292 0.000 1.700 693 C CB -0.240 26.992 27.740 -0.847 0.000 2.147 693 C HN 0.625 nan 8.230 nan 0.000 0.510 694 D N 0.685 120.912 120.400 -0.288 0.000 2.234 694 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 694 D C 1.935 178.003 176.300 -0.387 0.000 0.962 694 D CA 1.037 54.896 54.000 -0.235 0.000 0.855 694 D CB -0.295 40.426 40.800 -0.131 0.000 0.951 694 D HN 0.591 nan 8.370 nan 0.000 0.500 695 K N -0.256 119.929 120.400 -0.358 0.000 2.335 695 K HA 0.225 4.544 4.320 -0.001 0.000 0.195 695 K C 2.017 178.404 176.600 -0.354 0.000 1.058 695 K CA 0.034 56.135 56.287 -0.310 0.000 0.988 695 K CB 0.834 33.242 32.500 -0.153 0.000 0.880 695 K HN 0.041 nan 8.250 nan 0.000 0.513 696 L N -0.182 120.849 121.223 -0.321 0.000 2.470 696 L HA 0.126 4.466 4.340 -0.001 0.000 0.219 696 L C -0.203 176.704 176.870 0.061 0.000 1.071 696 L CA 0.050 54.819 54.840 -0.118 0.000 0.850 696 L CB -0.059 41.936 42.059 -0.106 0.000 1.040 696 L HN 0.295 nan 8.230 nan 0.000 0.475 697 H N -0.420 118.760 119.070 0.184 0.000 2.819 697 H HA -0.091 4.465 4.556 -0.001 0.000 0.315 697 H C -0.499 175.025 175.328 0.327 0.000 1.242 697 H CA 0.106 56.309 56.048 0.260 0.000 1.157 697 H CB -2.147 27.736 29.762 0.201 0.000 1.451 697 H HN 0.019 nan 8.280 nan 0.000 0.430 698 V N 0.950 121.037 119.914 0.289 0.000 2.432 698 V HA 0.077 4.196 4.120 -0.001 0.000 0.275 698 V C 1.162 177.220 176.094 -0.060 0.000 1.043 698 V CA -0.562 61.737 62.300 -0.001 0.000 0.925 698 V CB 2.089 33.797 31.823 -0.192 0.000 0.985 698 V HN 0.342 nan 8.190 nan 0.000 0.466 699 D N 6.088 126.404 120.400 -0.140 0.000 2.425 699 D HA 0.096 4.735 4.640 -0.001 0.000 0.247 699 D C -1.625 174.301 176.300 -0.623 0.000 1.147 699 D CA -1.329 52.469 54.000 -0.336 0.000 0.879 699 D CB 2.112 42.790 40.800 -0.203 0.000 1.179 699 D HN 0.251 nan 8.370 nan 0.000 0.456 700 P HA -0.174 nan 4.420 nan 0.000 0.218 700 P C 0.945 177.936 177.300 -0.514 0.000 1.146 700 P CA 0.942 63.570 63.100 -0.787 0.000 0.813 700 P CB 0.289 31.812 31.700 -0.295 0.000 0.778 701 E N 0.149 120.149 120.200 -0.333 0.000 2.160 701 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 701 E C 1.426 177.932 176.600 -0.158 0.000 0.991 701 E CA 1.635 57.929 56.400 -0.177 0.000 0.810 701 E CB -1.041 28.577 29.700 -0.137 0.000 0.742 701 E HN 0.320 nan 8.360 nan 0.000 0.466 702 N N -1.049 117.504 118.700 -0.247 0.000 2.309 702 N HA -0.086 4.654 4.740 -0.001 0.000 0.182 702 N C 1.033 176.514 175.510 -0.048 0.000 1.018 702 N CA 0.837 53.803 53.050 -0.139 0.000 0.876 702 N CB -0.135 38.276 38.487 -0.127 0.000 0.972 702 N HN 0.129 nan 8.380 nan 0.000 0.434 703 F N 1.358 121.289 119.950 -0.032 0.000 2.186 703 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 703 F C 2.025 177.818 175.800 -0.011 0.000 1.090 703 F CA 0.794 58.770 58.000 -0.040 0.000 1.307 703 F CB -0.487 38.466 39.000 -0.079 0.000 1.019 703 F HN -0.051 nan 8.300 nan 0.000 0.489 704 K N 0.163 120.649 120.400 0.143 0.000 2.062 704 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 704 K C 2.105 178.733 176.600 0.045 0.000 1.051 704 K CA 0.915 57.254 56.287 0.087 0.000 0.941 704 K CB -0.355 32.172 32.500 0.046 0.000 0.719 704 K HN 0.217 nan 8.250 nan 0.000 0.440 705 L N 0.881 122.089 121.223 -0.024 0.000 2.017 705 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 705 L C 2.415 179.280 176.870 -0.008 0.000 1.073 705 L CA 1.048 55.812 54.840 -0.126 0.000 0.745 705 L CB -0.423 41.407 42.059 -0.382 0.000 0.894 705 L HN 0.230 nan 8.230 nan 0.000 0.432 706 L N -0.232 121.025 121.223 0.058 0.000 2.046 706 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 706 L C 2.513 179.447 176.870 0.107 0.000 1.077 706 L CA 1.601 56.504 54.840 0.106 0.000 0.747 706 L CB -0.750 41.405 42.059 0.160 0.000 0.896 706 L HN 0.328 nan 8.230 nan 0.000 0.432 707 G N -0.235 108.649 108.800 0.141 0.000 2.476 707 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 707 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 707 G C 1.282 176.248 174.900 0.110 0.000 1.164 707 G CA 0.953 46.145 45.100 0.154 0.000 0.768 707 G HN 0.376 nan 8.290 nan 0.000 0.560 708 N N 0.223 118.984 118.700 0.102 0.000 2.244 708 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 708 N C 2.304 177.874 175.510 0.100 0.000 1.016 708 N CA 0.907 54.020 53.050 0.105 0.000 0.866 708 N CB -0.393 38.154 38.487 0.099 0.000 0.980 708 N HN 0.211 nan 8.380 nan 0.000 0.430 709 V N 1.736 121.710 119.914 0.100 0.000 2.407 709 V HA -0.130 3.989 4.120 -0.001 0.000 0.248 709 V C 2.398 178.508 176.094 0.026 0.000 1.055 709 V CA 0.944 63.296 62.300 0.087 0.000 1.049 709 V CB -0.430 31.460 31.823 0.113 0.000 0.662 709 V HN 0.323 nan 8.190 nan 0.000 0.455 710 L N -0.152 121.073 121.223 0.003 0.000 2.042 710 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 710 L C 2.452 179.286 176.870 -0.060 0.000 1.076 710 L CA 1.764 56.569 54.840 -0.058 0.000 0.749 710 L CB -0.203 41.770 42.059 -0.144 0.000 0.893 710 L HN 0.221 nan 8.230 nan 0.000 0.432 711 V N -0.605 119.316 119.914 0.011 0.000 2.343 711 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 711 V C 2.528 178.607 176.094 -0.025 0.000 1.051 711 V CA 1.493 63.823 62.300 0.049 0.000 1.036 711 V CB -0.193 31.751 31.823 0.202 0.000 0.654 711 V HN 0.277 nan 8.190 nan 0.000 0.451 712 V N -0.459 119.462 119.914 0.011 0.000 2.407 712 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 712 V C 2.386 178.438 176.094 -0.071 0.000 1.055 712 V CA 1.753 64.053 62.300 0.000 0.000 1.049 712 V CB -0.359 31.481 31.823 0.029 0.000 0.662 712 V HN 0.411 nan 8.190 nan 0.000 0.455 713 V N -0.335 119.526 119.914 -0.087 0.000 2.358 713 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 713 V C 2.289 178.286 176.094 -0.162 0.000 1.047 713 V CA 1.748 63.984 62.300 -0.106 0.000 1.035 713 V CB -0.450 31.322 31.823 -0.085 0.000 0.658 713 V HN 0.435 nan 8.190 nan 0.000 0.452 714 L N 0.014 121.078 121.223 -0.265 0.000 2.083 714 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 714 L C 2.705 179.270 176.870 -0.509 0.000 1.083 714 L CA 1.533 56.139 54.840 -0.390 0.000 0.752 714 L CB -0.723 40.880 42.059 -0.760 0.000 0.899 714 L HN 0.371 nan 8.230 nan 0.000 0.433 715 A N -0.211 122.255 122.820 -0.590 0.000 1.930 715 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 715 A C 2.434 179.986 177.584 -0.052 0.000 1.175 715 A CA 1.529 53.424 52.037 -0.235 0.000 0.627 715 A CB -0.509 18.513 19.000 0.037 0.000 0.815 715 A HN 0.313 nan 8.150 nan 0.000 0.443 716 R N -0.294 120.157 120.500 -0.082 0.000 2.115 716 R HA -0.037 4.303 4.340 -0.001 0.000 0.226 716 R C 1.323 177.557 176.300 -0.111 0.000 1.100 716 R CA 1.255 57.314 56.100 -0.067 0.000 0.980 716 R CB -0.185 30.072 30.300 -0.071 0.000 0.875 716 R HN 0.567 nan 8.270 nan 0.000 0.445 717 N N -0.773 117.825 118.700 -0.169 0.000 2.424 717 N HA -0.053 4.686 4.740 -0.001 0.000 0.178 717 N C 0.422 175.560 175.510 -0.620 0.000 1.060 717 N CA 0.834 53.661 53.050 -0.372 0.000 0.901 717 N CB 0.316 38.536 38.487 -0.446 0.000 0.979 717 N HN 0.182 nan 8.380 nan 0.000 0.451 718 F N -0.108 119.812 119.950 -0.050 0.000 2.746 718 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 718 F C 1.878 177.731 175.800 0.090 0.000 1.095 718 F CA 0.082 58.115 58.000 0.055 0.000 1.224 718 F CB 0.202 39.330 39.000 0.213 0.000 1.060 718 F HN -0.073 nan 8.300 nan 0.000 0.584 719 G N 1.518 110.422 108.800 0.173 0.000 2.690 719 G HA2 -0.559 3.401 3.960 -0.001 0.000 0.334 719 G HA3 -0.559 3.401 3.960 -0.001 0.000 0.334 719 G C 1.337 176.351 174.900 0.190 0.000 1.250 719 G CA 1.311 46.496 45.100 0.142 0.000 0.994 719 G HN 0.268 nan 8.290 nan 0.000 0.549 720 K N 1.213 121.698 120.400 0.143 0.000 2.089 720 K HA -0.109 4.211 4.320 -0.001 0.000 0.210 720 K C 2.476 179.169 176.600 0.155 0.000 1.048 720 K CA 2.717 59.080 56.287 0.126 0.000 0.926 720 K CB -0.630 31.925 32.500 0.093 0.000 0.714 720 K HN 0.735 nan 8.250 nan 0.000 0.448 721 E N -1.137 119.199 120.200 0.226 0.000 2.204 721 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 721 E C 0.034 176.762 176.600 0.214 0.000 0.989 721 E CA 0.296 56.843 56.400 0.246 0.000 0.824 721 E CB -0.181 29.746 29.700 0.378 0.000 0.756 721 E HN 0.163 nan 8.360 nan 0.000 0.477 722 F N 3.200 123.189 119.950 0.066 0.000 2.651 722 F HA 0.024 4.550 4.527 -0.001 0.000 0.347 722 F C 0.613 176.378 175.800 -0.059 0.000 1.284 722 F CA -0.458 57.489 58.000 -0.088 0.000 1.175 722 F CB -0.541 38.446 39.000 -0.022 0.000 1.542 722 F HN -0.188 nan 8.300 nan 0.000 0.661 723 T N 2.433 116.862 114.554 -0.208 0.000 2.828 723 T HA 0.233 4.583 4.350 -0.001 0.000 0.290 723 T C -1.620 172.927 174.700 -0.254 0.000 1.019 723 T CA -1.508 60.494 62.100 -0.164 0.000 1.031 723 T CB 1.257 70.058 68.868 -0.112 0.000 1.001 723 T HN 0.200 nan 8.240 nan 0.000 0.531 724 P HA -0.072 nan 4.420 nan 0.000 0.216 724 P C 1.826 179.030 177.300 -0.160 0.000 1.150 724 P CA 1.019 64.039 63.100 -0.133 0.000 0.837 724 P CB -0.278 31.381 31.700 -0.067 0.000 0.786 725 V N -3.022 116.806 119.914 -0.144 0.000 2.453 725 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 725 V C 2.106 178.095 176.094 -0.175 0.000 1.048 725 V CA 1.252 63.476 62.300 -0.127 0.000 1.049 725 V CB -1.755 30.016 31.823 -0.086 0.000 0.672 725 V HN -0.029 nan 8.190 nan 0.000 0.457 726 L N 0.502 121.568 121.223 -0.263 0.000 2.141 726 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 726 L C 2.565 179.192 176.870 -0.405 0.000 1.094 726 L CA 2.163 56.810 54.840 -0.322 0.000 0.763 726 L CB -0.963 40.827 42.059 -0.449 0.000 0.908 726 L HN 0.495 nan 8.230 nan 0.000 0.437 727 Q N -0.912 118.515 119.800 -0.621 0.000 2.172 727 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 727 Q C 2.059 177.979 176.000 -0.134 0.000 0.964 727 Q CA 1.220 56.685 55.803 -0.563 0.000 0.855 727 Q CB 0.038 28.452 28.738 -0.541 0.000 0.918 727 Q HN 0.619 nan 8.270 nan 0.000 0.444 728 A N 1.306 124.050 122.820 -0.126 0.000 1.877 728 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 728 A C 1.646 179.209 177.584 -0.035 0.000 1.186 728 A CA 1.784 53.789 52.037 -0.054 0.000 0.620 728 A CB -0.545 18.418 19.000 -0.061 0.000 0.822 728 A HN 0.399 nan 8.150 nan 0.000 0.443 729 D N -0.837 119.522 120.400 -0.069 0.000 2.104 729 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 729 D C 1.557 177.786 176.300 -0.117 0.000 0.994 729 D CA 1.167 55.103 54.000 -0.107 0.000 0.830 729 D CB -0.458 40.246 40.800 -0.160 0.000 0.959 729 D HN 0.474 nan 8.370 nan 0.000 0.452 730 F N 1.150 121.076 119.950 -0.041 0.000 2.293 730 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 730 F C 2.537 178.384 175.800 0.079 0.000 1.086 730 F CA 0.731 58.768 58.000 0.062 0.000 1.375 730 F CB 0.001 39.108 39.000 0.179 0.000 1.045 730 F HN -0.121 nan 8.300 nan 0.000 0.516 731 Q N 0.304 120.225 119.800 0.203 0.000 2.124 731 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 731 Q C 2.163 178.218 176.000 0.092 0.000 0.977 731 Q CA 1.226 57.116 55.803 0.145 0.000 0.850 731 Q CB -0.362 28.432 28.738 0.094 0.000 0.901 731 Q HN 0.405 nan 8.270 nan 0.000 0.429 732 K N -0.085 120.340 120.400 0.042 0.000 2.026 732 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 732 K C 2.176 178.781 176.600 0.009 0.000 1.048 732 K CA 1.253 57.545 56.287 0.008 0.000 0.929 732 K CB -0.021 32.461 32.500 -0.031 0.000 0.713 732 K HN -0.028 nan 8.250 nan 0.000 0.439 733 V N 0.453 120.366 119.914 -0.002 0.000 2.295 733 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 733 V C 2.186 178.333 176.094 0.087 0.000 1.049 733 V CA 1.546 63.849 62.300 0.004 0.000 1.024 733 V CB -0.345 31.454 31.823 -0.040 0.000 0.648 733 V HN 0.125 nan 8.190 nan 0.000 0.447 734 V N 0.180 120.205 119.914 0.184 0.000 2.332 734 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 734 V C 2.691 178.854 176.094 0.114 0.000 1.055 734 V CA 2.176 64.617 62.300 0.234 0.000 1.038 734 V CB -0.966 31.006 31.823 0.247 0.000 0.651 734 V HN 0.574 nan 8.190 nan 0.000 0.450 735 A N 0.095 122.962 122.820 0.079 0.000 1.877 735 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 735 A C 2.422 180.013 177.584 0.012 0.000 1.186 735 A CA 1.906 53.972 52.037 0.049 0.000 0.620 735 A CB -1.248 17.778 19.000 0.043 0.000 0.822 735 A HN 0.531 nan 8.150 nan 0.000 0.443 736 G N -0.520 108.277 108.800 -0.005 0.000 2.446 736 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 736 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 736 G C 1.525 176.363 174.900 -0.103 0.000 1.168 736 G CA 1.309 46.390 45.100 -0.032 0.000 0.771 736 G HN 0.318 nan 8.290 nan 0.000 0.551 737 V N 1.542 121.344 119.914 -0.188 0.000 2.343 737 V HA -0.127 3.993 4.120 -0.001 0.000 0.247 737 V C 3.338 179.153 176.094 -0.465 0.000 1.051 737 V CA 2.027 64.038 62.300 -0.482 0.000 1.036 737 V CB -0.854 30.553 31.823 -0.693 0.000 0.654 737 V HN 0.485 nan 8.190 nan 0.000 0.451 738 A N 0.149 122.838 122.820 -0.218 0.000 1.908 738 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 738 A C 2.100 179.653 177.584 -0.051 0.000 1.181 738 A CA 2.037 54.011 52.037 -0.105 0.000 0.627 738 A CB -0.662 18.384 19.000 0.076 0.000 0.818 738 A HN 0.587 nan 8.150 nan 0.000 0.445 739 N N 0.121 118.811 118.700 -0.018 0.000 2.244 739 N HA -0.080 4.660 4.740 -0.001 0.000 0.183 739 N C 1.874 177.413 175.510 0.048 0.000 1.016 739 N CA 1.340 54.422 53.050 0.054 0.000 0.866 739 N CB -0.347 38.178 38.487 0.062 0.000 0.980 739 N HN 0.482 nan 8.380 nan 0.000 0.430 740 A N 0.623 123.416 122.820 -0.044 0.000 1.929 740 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 740 A C 2.054 179.583 177.584 -0.091 0.000 1.176 740 A CA 0.742 52.797 52.037 0.031 0.000 0.628 740 A CB -0.368 18.638 19.000 0.010 0.000 0.816 740 A HN 0.117 nan 8.150 nan 0.000 0.444 741 L N -0.861 120.133 121.223 -0.383 0.000 2.291 741 L HA 0.073 4.413 4.340 -0.001 0.000 0.214 741 L C 2.503 179.153 176.870 -0.367 0.000 1.120 741 L CA 1.542 56.010 54.840 -0.621 0.000 0.799 741 L CB -0.733 40.538 42.059 -1.312 0.000 0.925 741 L HN 0.397 nan 8.230 nan 0.000 0.446 742 A N -1.769 121.020 122.820 -0.051 0.000 2.220 742 A HA -0.066 4.253 4.320 -0.001 0.000 0.211 742 A C 1.838 179.435 177.584 0.022 0.000 1.176 742 A CA 0.532 52.713 52.037 0.240 0.000 0.834 742 A CB -0.852 18.368 19.000 0.367 0.000 0.868 742 A HN 0.656 nan 8.150 nan 0.000 0.488 743 H N -1.144 117.934 119.070 0.013 0.000 2.541 743 H HA 0.064 4.619 4.556 -0.000 0.000 0.289 743 H C 1.389 176.622 175.328 -0.158 0.000 1.054 743 H CA 1.268 57.294 56.048 -0.037 0.000 1.250 743 H CB -0.107 29.702 29.762 0.078 0.000 1.369 743 H HN 0.168 nan 8.280 nan 0.000 0.578 744 R N -0.177 120.069 120.500 -0.422 0.000 2.320 744 R HA 0.031 4.370 4.340 -0.001 0.000 0.211 744 R C 0.116 176.212 176.300 -0.339 0.000 0.931 744 R CA 0.114 56.030 56.100 -0.307 0.000 1.071 744 R CB -0.327 29.742 30.300 -0.384 0.000 1.025 744 R HN 0.466 nan 8.270 nan 0.000 0.495 745 Y N -0.420 119.697 120.300 -0.304 0.000 2.457 745 Y HA 0.043 4.592 4.550 -0.001 0.000 0.263 745 Y C 0.160 175.954 175.900 -0.177 0.000 1.164 745 Y CA -0.191 57.777 58.100 -0.221 0.000 1.274 745 Y CB 0.168 38.516 38.460 -0.187 0.000 1.097 745 Y HN 0.218 nan 8.280 nan 0.000 0.523 746 H N 0.000 119.181 119.070 0.185 0.000 2.539 746 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 746 H CA 0.000 56.130 56.048 0.136 0.000 1.023 746 H CB 0.000 29.838 29.762 0.126 0.000 1.292 746 H HN 0.000 nan 8.280 nan 0.000 0.496