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 1nby_1_C DATA FIRST_RESID 601 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAAKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.638 176.600 0.063 0.000 0.988 601 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 601 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 602 V N 5.110 125.041 119.914 0.029 0.000 2.328 602 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 602 V C -0.251 175.899 176.094 0.094 0.000 1.021 602 V CA -0.585 61.789 62.300 0.124 0.000 0.838 602 V CB 0.347 32.230 31.823 0.101 0.000 0.999 602 V HN 0.564 nan 8.190 nan 0.000 0.447 603 F N 2.608 122.601 119.950 0.072 0.000 2.450 603 F HA 0.546 5.073 4.527 -0.000 0.000 0.339 603 F C 1.315 177.078 175.800 -0.061 0.000 1.146 603 F CA 0.603 58.593 58.000 -0.017 0.000 1.267 603 F CB 0.795 39.743 39.000 -0.086 0.000 1.178 603 F HN 0.538 nan 8.300 nan 0.000 0.585 604 G N 1.669 110.508 108.800 0.064 0.000 2.476 604 G HA2 0.248 4.208 3.960 -0.000 0.000 0.286 604 G HA3 0.248 4.208 3.960 -0.000 0.000 0.286 604 G C 0.705 175.462 174.900 -0.238 0.000 1.177 604 G CA -0.599 44.484 45.100 -0.028 0.000 0.870 604 G HN 0.768 nan 8.290 nan 0.000 0.528 605 R N 0.182 120.476 120.500 -0.344 0.000 2.082 605 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 605 R C 2.370 178.527 176.300 -0.239 0.000 1.136 605 R CA 2.284 58.073 56.100 -0.518 0.000 0.935 605 R CB -0.668 29.566 30.300 -0.110 0.000 0.842 605 R HN 0.552 nan 8.270 nan 0.000 0.430 606 C N 0.633 119.881 119.300 -0.087 0.000 2.440 606 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 606 C C 2.549 177.530 174.990 -0.016 0.000 1.295 606 C CA 0.814 59.814 59.018 -0.030 0.000 1.738 606 C CB -0.851 26.887 27.740 -0.003 0.000 1.987 606 C HN 0.664 nan 8.230 nan 0.000 0.492 607 E N 0.661 120.864 120.200 0.005 0.000 2.077 607 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 607 E C 2.036 178.731 176.600 0.158 0.000 0.989 607 E CA 1.148 57.606 56.400 0.097 0.000 0.800 607 E CB -0.169 29.603 29.700 0.120 0.000 0.746 607 E HN 0.521 nan 8.360 nan 0.000 0.452 608 L N 0.775 122.019 121.223 0.036 0.000 2.072 608 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 608 L C 2.295 179.045 176.870 -0.200 0.000 1.079 608 L CA 1.998 56.675 54.840 -0.271 0.000 0.752 608 L CB -0.711 41.038 42.059 -0.517 0.000 0.906 608 L HN 0.172 nan 8.230 nan 0.000 0.436 609 A N -0.308 122.439 122.820 -0.121 0.000 1.908 609 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 609 A C 2.445 180.015 177.584 -0.023 0.000 1.181 609 A CA 2.017 54.025 52.037 -0.048 0.000 0.627 609 A CB -1.182 17.819 19.000 0.003 0.000 0.818 609 A HN 0.570 nan 8.150 nan 0.000 0.445 610 A N -0.414 122.403 122.820 -0.004 0.000 1.898 610 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 610 A C 2.491 180.092 177.584 0.027 0.000 1.181 610 A CA 1.949 53.997 52.037 0.019 0.000 0.620 610 A CB -0.926 18.094 19.000 0.033 0.000 0.819 610 A HN 1.026 nan 8.150 nan 0.000 0.442 611 A N -0.438 122.396 122.820 0.025 0.000 1.898 611 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 611 A C 2.243 179.848 177.584 0.035 0.000 1.181 611 A CA 1.706 53.779 52.037 0.059 0.000 0.620 611 A CB -0.542 18.463 19.000 0.008 0.000 0.819 611 A HN 0.509 nan 8.150 nan 0.000 0.442 612 M N -0.836 118.699 119.600 -0.110 0.000 2.213 612 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 612 M C 2.226 178.479 176.300 -0.079 0.000 1.062 612 M CA 1.950 57.158 55.300 -0.153 0.000 1.105 612 M CB -0.290 32.192 32.600 -0.196 0.000 1.385 612 M HN 0.485 nan 8.290 nan 0.000 0.417 613 K N 0.653 121.035 120.400 -0.030 0.000 2.057 613 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 613 K C 1.980 178.570 176.600 -0.016 0.000 1.050 613 K CA 1.244 57.523 56.287 -0.013 0.000 0.935 613 K CB 0.075 32.580 32.500 0.009 0.000 0.715 613 K HN 0.239 nan 8.250 nan 0.000 0.439 614 R N -0.695 119.806 120.500 0.002 0.000 2.120 614 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 614 R C 1.320 177.531 176.300 -0.148 0.000 1.123 614 R CA 1.319 57.389 56.100 -0.051 0.000 0.975 614 R CB -0.288 29.991 30.300 -0.034 0.000 0.866 614 R HN 0.356 nan 8.270 nan 0.000 0.446 615 H N -0.853 118.142 119.070 -0.125 0.000 2.536 615 H HA 0.174 4.730 4.556 -0.000 0.000 0.276 615 H C 0.957 176.158 175.328 -0.213 0.000 1.019 615 H CA 0.621 56.569 56.048 -0.167 0.000 1.159 615 H CB 0.441 30.078 29.762 -0.209 0.000 1.373 615 H HN 0.456 nan 8.280 nan 0.000 0.584 616 G N 0.400 109.140 108.800 -0.100 0.000 2.143 616 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 616 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 616 G C 0.888 175.699 174.900 -0.149 0.000 0.991 616 G CA 0.454 45.495 45.100 -0.098 0.000 0.689 616 G HN 0.468 nan 8.290 nan 0.000 0.522 617 L N 0.003 121.069 121.223 -0.260 0.000 2.558 617 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 617 L C 1.047 177.908 176.870 -0.014 0.000 1.128 617 L CA 0.106 54.697 54.840 -0.415 0.000 0.868 617 L CB 0.126 41.601 42.059 -0.974 0.000 1.006 617 L HN 0.177 nan 8.230 nan 0.000 0.454 618 D N 1.271 121.703 120.400 0.053 0.000 2.344 618 D HA 0.009 4.649 4.640 -0.000 0.000 0.253 618 D C 0.485 176.888 176.300 0.173 0.000 1.255 618 D CA 0.213 54.297 54.000 0.141 0.000 0.894 618 D CB 0.102 40.955 40.800 0.089 0.000 1.067 618 D HN 0.066 nan 8.370 nan 0.000 0.492 619 N N 2.993 121.839 118.700 0.244 0.000 2.815 619 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 619 N C -1.422 174.220 175.510 0.221 0.000 1.114 619 N CA 0.268 53.438 53.050 0.201 0.000 0.717 619 N CB -2.042 36.514 38.487 0.115 0.000 1.074 619 N HN 0.454 nan 8.380 nan 0.000 0.555 620 Y N 1.711 122.127 120.300 0.194 0.000 2.359 620 Y HA 0.387 4.936 4.550 -0.000 0.000 0.334 620 Y C 0.850 176.901 175.900 0.252 0.000 1.058 620 Y CA -0.256 57.939 58.100 0.158 0.000 1.244 620 Y CB 0.581 39.089 38.460 0.081 0.000 1.187 620 Y HN 0.164 nan 8.280 nan 0.000 0.510 621 R N 4.268 124.568 120.500 -0.332 0.000 3.484 621 R HA -0.225 4.115 4.340 -0.000 0.000 0.260 621 R C 1.007 177.253 176.300 -0.089 0.000 1.053 621 R CA 1.031 57.010 56.100 -0.202 0.000 0.703 621 R CB -2.242 27.957 30.300 -0.168 0.000 1.089 621 R HN 1.435 nan 8.270 nan 0.000 0.459 622 G N -2.095 106.661 108.800 -0.072 0.000 2.176 622 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.253 622 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.253 622 G C -0.257 174.523 174.900 -0.199 0.000 0.979 622 G CA 0.340 45.342 45.100 -0.162 0.000 0.641 622 G HN 0.365 nan 8.290 nan 0.000 0.530 623 Y N 2.437 122.825 120.300 0.147 0.000 2.341 623 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 623 Y C 1.194 177.226 175.900 0.220 0.000 0.997 623 Y CA -0.341 57.848 58.100 0.148 0.000 1.149 623 Y CB 1.315 39.846 38.460 0.120 0.000 1.171 623 Y HN 0.354 nan 8.280 nan 0.000 0.494 624 S N 2.478 118.347 115.700 0.282 0.000 2.584 624 S HA 0.032 4.502 4.470 -0.000 0.000 0.270 624 S C 1.116 175.902 174.600 0.309 0.000 1.346 624 S CA -0.783 57.564 58.200 0.246 0.000 1.018 624 S CB 0.845 64.149 63.200 0.174 0.000 0.899 624 S HN 0.764 nan 8.310 nan 0.000 0.542 625 L N 2.656 124.049 121.223 0.283 0.000 2.081 625 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 625 L C 2.389 179.414 176.870 0.258 0.000 1.080 625 L CA 2.400 57.423 54.840 0.306 0.000 0.754 625 L CB -1.490 40.679 42.059 0.183 0.000 0.893 625 L HN 1.002 nan 8.230 nan 0.000 0.433 626 G N -0.703 108.225 108.800 0.213 0.000 2.469 626 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 626 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 626 G C 1.497 176.465 174.900 0.113 0.000 1.136 626 G CA 0.941 46.172 45.100 0.219 0.000 0.759 626 G HN 0.503 nan 8.290 nan 0.000 0.562 627 N N 0.341 119.075 118.700 0.057 0.000 2.104 627 N HA -0.134 4.605 4.740 -0.000 0.000 0.190 627 N C 1.992 177.295 175.510 -0.345 0.000 1.024 627 N CA 1.461 54.459 53.050 -0.088 0.000 0.853 627 N CB -0.335 37.992 38.487 -0.267 0.000 1.008 627 N HN 0.629 nan 8.380 nan 0.000 0.424 628 W N 0.989 122.194 121.300 -0.157 0.000 2.418 628 W HA 0.008 4.668 4.660 -0.000 0.000 0.292 628 W C 2.333 178.698 176.519 -0.257 0.000 1.213 628 W CA -0.059 57.109 57.345 -0.295 0.000 1.283 628 W CB -0.689 28.600 29.460 -0.286 0.000 1.119 628 W HN -0.190 nan 8.180 nan 0.000 0.542 629 V N -0.396 119.524 119.914 0.010 0.000 2.323 629 V HA -0.312 3.808 4.120 -0.000 0.000 0.244 629 V C 2.191 178.106 176.094 -0.299 0.000 1.041 629 V CA 1.743 64.022 62.300 -0.035 0.000 1.025 629 V CB -1.192 30.677 31.823 0.076 0.000 0.656 629 V HN 0.406 nan 8.190 nan 0.000 0.451 630 c N 0.492 118.684 118.600 -0.679 0.000 2.429 630 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 630 c C 3.085 176.894 174.090 -0.469 0.000 1.262 630 c CA 0.952 56.520 56.329 -1.268 0.000 1.733 630 c CB -1.197 40.691 42.510 -1.037 0.000 2.010 630 c HN 0.581 nan 8.230 nan 0.000 0.483 631 A N 0.331 123.007 122.820 -0.241 0.000 1.902 631 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 631 A C 2.488 179.962 177.584 -0.183 0.000 1.181 631 A CA 2.234 54.180 52.037 -0.151 0.000 0.623 631 A CB -1.208 17.569 19.000 -0.372 0.000 0.818 631 A HN 0.850 nan 8.150 nan 0.000 0.443 632 A N -0.332 122.377 122.820 -0.186 0.000 1.933 632 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 632 A C 2.173 179.608 177.584 -0.247 0.000 1.175 632 A CA 2.016 53.986 52.037 -0.110 0.000 0.628 632 A CB -0.419 18.610 19.000 0.049 0.000 0.814 632 A HN 0.393 nan 8.150 nan 0.000 0.444 633 K N -0.623 119.504 120.400 -0.454 0.000 2.002 633 K HA -0.135 4.184 4.320 -0.000 0.000 0.209 633 K C 1.590 177.751 176.600 -0.732 0.000 1.048 633 K CA 1.740 57.410 56.287 -1.029 0.000 0.930 633 K CB -0.521 31.341 32.500 -1.063 0.000 0.714 633 K HN 0.425 nan 8.250 nan 0.000 0.438 634 F N 1.657 121.411 119.950 -0.325 0.000 2.367 634 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 634 F C 2.449 178.174 175.800 -0.125 0.000 1.094 634 F CA 0.751 58.643 58.000 -0.180 0.000 1.409 634 F CB 0.020 38.944 39.000 -0.126 0.000 1.064 634 F HN 0.083 nan 8.300 nan 0.000 0.528 635 E N -0.424 119.784 120.200 0.014 0.000 2.076 635 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 635 E C 1.885 178.477 176.600 -0.014 0.000 0.979 635 E CA 1.609 58.029 56.400 0.033 0.000 0.807 635 E CB -0.280 29.443 29.700 0.037 0.000 0.761 635 E HN 0.386 nan 8.360 nan 0.000 0.454 636 S N -0.894 114.754 115.700 -0.088 0.000 2.911 636 S HA 0.125 4.595 4.470 -0.000 0.000 0.261 636 S C 0.208 174.723 174.600 -0.142 0.000 1.021 636 S CA -0.380 57.777 58.200 -0.072 0.000 1.222 636 S CB 0.146 63.339 63.200 -0.012 0.000 1.171 636 S HN 0.043 nan 8.310 nan 0.000 0.669 637 N N 1.521 120.019 118.700 -0.336 0.000 2.735 637 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 637 N C -0.673 174.638 175.510 -0.332 0.000 1.083 637 N CA 1.129 53.883 53.050 -0.494 0.000 0.703 637 N CB -1.934 36.411 38.487 -0.237 0.000 1.005 637 N HN 0.647 nan 8.380 nan 0.000 0.550 638 F N -3.005 116.933 119.950 -0.020 0.000 3.057 638 F HA -0.249 4.278 4.527 0.000 0.000 0.287 638 F C 0.719 176.579 175.800 0.100 0.000 0.834 638 F CA 0.505 58.521 58.000 0.027 0.000 1.147 638 F CB -2.267 36.782 39.000 0.081 0.000 1.245 638 F HN 0.252 nan 8.300 nan 0.000 0.509 639 N N 0.860 119.667 118.700 0.178 0.000 2.457 639 N HA 0.326 5.066 4.740 -0.000 0.000 0.250 639 N C 1.106 176.697 175.510 0.135 0.000 0.982 639 N CA 0.421 53.562 53.050 0.151 0.000 0.941 639 N CB 1.174 39.710 38.487 0.081 0.000 1.120 639 N HN 0.202 nan 8.380 nan 0.000 0.505 640 T N 0.920 115.578 114.554 0.173 0.000 2.881 640 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 640 T C 0.945 175.711 174.700 0.110 0.000 1.068 640 T CA 1.242 63.428 62.100 0.143 0.000 1.131 640 T CB -0.147 68.827 68.868 0.176 0.000 0.871 640 T HN 0.608 nan 8.240 nan 0.000 0.479 641 Q N 0.873 120.730 119.800 0.095 0.000 2.320 641 Q HA 0.490 4.829 4.340 -0.000 0.000 0.201 641 Q C 0.771 176.809 176.000 0.065 0.000 0.910 641 Q CA -0.245 55.608 55.803 0.083 0.000 0.946 641 Q CB 0.169 28.947 28.738 0.066 0.000 1.062 641 Q HN 0.690 nan 8.270 nan 0.000 0.503 642 A N 1.826 124.681 122.820 0.058 0.000 2.511 642 A HA 0.263 4.583 4.320 -0.000 0.000 0.242 642 A C 0.429 178.013 177.584 -0.001 0.000 1.069 642 A CA 0.366 52.419 52.037 0.027 0.000 0.763 642 A CB 0.108 19.123 19.000 0.026 0.000 1.001 642 A HN 0.242 nan 8.150 nan 0.000 0.498 643 T N -0.178 114.345 114.554 -0.052 0.000 2.909 643 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 643 T C -0.932 173.691 174.700 -0.128 0.000 1.073 643 T CA -0.868 61.135 62.100 -0.162 0.000 0.999 643 T CB 1.552 70.284 68.868 -0.226 0.000 1.098 643 T HN 0.733 nan 8.240 nan 0.000 0.477 644 N N 0.952 119.556 118.700 -0.159 0.000 2.454 644 N HA 0.380 5.120 4.740 -0.000 0.000 0.291 644 N C -0.729 174.725 175.510 -0.094 0.000 1.079 644 N CA -0.813 52.185 53.050 -0.086 0.000 0.893 644 N CB 1.599 40.065 38.487 -0.036 0.000 1.512 644 N HN 0.807 nan 8.380 nan 0.000 0.497 645 R N 2.193 122.654 120.500 -0.065 0.000 2.357 645 R HA 0.505 4.844 4.340 -0.000 0.000 0.296 645 R C -0.534 175.761 176.300 -0.008 0.000 1.052 645 R CA -0.761 55.314 56.100 -0.042 0.000 0.988 645 R CB 0.569 30.850 30.300 -0.030 0.000 1.025 645 R HN 0.431 nan 8.270 nan 0.000 0.469 646 N N 1.071 119.778 118.700 0.011 0.000 2.485 646 N HA 0.138 4.878 4.740 -0.000 0.000 0.280 646 N C 0.452 175.978 175.510 0.027 0.000 1.205 646 N CA -0.627 52.439 53.050 0.028 0.000 0.959 646 N CB 1.521 40.039 38.487 0.051 0.000 1.206 646 N HN 0.524 nan 8.380 nan 0.000 0.545 647 T N -0.290 114.281 114.554 0.028 0.000 2.881 647 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 647 T C 0.641 175.355 174.700 0.025 0.000 1.068 647 T CA 1.337 63.451 62.100 0.024 0.000 1.131 647 T CB -0.294 68.588 68.868 0.023 0.000 0.871 647 T HN 0.634 nan 8.240 nan 0.000 0.479 648 D N 0.187 120.608 120.400 0.034 0.000 2.328 648 D HA 0.311 4.951 4.640 -0.000 0.000 0.226 648 D C 1.407 177.721 176.300 0.024 0.000 1.066 648 D CA 0.457 54.474 54.000 0.029 0.000 0.861 648 D CB -0.569 40.255 40.800 0.040 0.000 0.912 648 D HN 0.356 nan 8.370 nan 0.000 0.521 649 G N -0.148 108.669 108.800 0.028 0.000 2.176 649 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 649 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 649 G C 0.389 175.317 174.900 0.046 0.000 0.979 649 G CA 0.344 45.461 45.100 0.029 0.000 0.641 649 G HN 0.824 nan 8.290 nan 0.000 0.530 650 S N -0.722 115.014 115.700 0.061 0.000 2.687 650 S HA 0.863 5.333 4.470 -0.000 0.000 0.283 650 S C -0.190 174.463 174.600 0.088 0.000 1.170 650 S CA 0.368 58.627 58.200 0.098 0.000 1.008 650 S CB 2.540 65.815 63.200 0.124 0.000 1.026 650 S HN 0.682 nan 8.310 nan 0.000 0.541 651 T N 1.529 116.159 114.554 0.127 0.000 2.912 651 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 651 T C -1.675 173.021 174.700 -0.008 0.000 1.052 651 T CA -0.736 61.343 62.100 -0.035 0.000 0.996 651 T CB 1.430 70.153 68.868 -0.242 0.000 1.070 651 T HN 0.631 nan 8.240 nan 0.000 0.465 652 D N 1.576 121.914 120.400 -0.102 0.000 2.210 652 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 652 D C -0.881 175.344 176.300 -0.126 0.000 1.078 652 D CA 0.097 54.114 54.000 0.028 0.000 0.875 652 D CB 0.927 41.756 40.800 0.048 0.000 1.175 652 D HN 0.409 nan 8.370 nan 0.000 0.440 653 Y N 0.216 120.575 120.300 0.099 0.000 2.425 653 Y HA 0.510 5.059 4.550 -0.000 0.000 0.344 653 Y C 1.077 177.023 175.900 0.076 0.000 0.969 653 Y CA -0.425 57.724 58.100 0.082 0.000 1.052 653 Y CB 2.161 40.669 38.460 0.080 0.000 1.215 653 Y HN 0.643 nan 8.280 nan 0.000 0.451 654 G N 1.834 110.759 108.800 0.209 0.000 2.725 654 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 654 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 654 G C 0.570 175.524 174.900 0.090 0.000 1.357 654 G CA -0.162 45.021 45.100 0.138 0.000 0.866 654 G HN 0.873 nan 8.290 nan 0.000 0.548 655 I N -0.351 120.253 120.570 0.056 0.000 2.530 655 I HA -0.007 4.163 4.170 -0.000 0.000 0.257 655 I C 1.879 177.991 176.117 -0.007 0.000 1.179 655 I CA 1.449 62.762 61.300 0.021 0.000 1.440 655 I CB -0.133 37.851 38.000 -0.027 0.000 1.087 655 I HN 0.367 nan 8.210 nan 0.000 0.440 656 L N 0.366 121.602 121.223 0.020 0.000 3.014 656 L HA 0.194 4.534 4.340 -0.000 0.000 0.263 656 L C -0.034 176.982 176.870 0.245 0.000 1.207 656 L CA -0.202 54.658 54.840 0.033 0.000 1.017 656 L CB 0.273 42.308 42.059 -0.041 0.000 1.360 656 L HN 0.166 nan 8.230 nan 0.000 0.560 657 Q N 1.320 121.229 119.800 0.182 0.000 2.437 657 Q HA -0.183 4.157 4.340 -0.000 0.000 0.354 657 Q C -0.277 175.866 176.000 0.238 0.000 1.402 657 Q CA 1.055 56.975 55.803 0.194 0.000 1.020 657 Q CB -1.507 27.329 28.738 0.163 0.000 1.220 657 Q HN 0.501 nan 8.270 nan 0.000 0.368 658 I N 1.165 121.883 120.570 0.248 0.000 2.395 658 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 658 I C 1.239 177.552 176.117 0.327 0.000 1.023 658 I CA -0.278 61.154 61.300 0.221 0.000 1.350 658 I CB 0.742 38.844 38.000 0.170 0.000 1.409 658 I HN 0.180 nan 8.210 nan 0.000 0.507 659 N N 3.840 122.761 118.700 0.368 0.000 2.513 659 N HA -0.020 4.719 4.740 -0.000 0.000 0.268 659 N C 0.917 176.684 175.510 0.429 0.000 1.180 659 N CA 0.106 53.402 53.050 0.410 0.000 0.948 659 N CB 1.207 39.940 38.487 0.410 0.000 1.083 659 N HN 0.707 nan 8.380 nan 0.000 0.455 660 S N 3.231 119.148 115.700 0.362 0.000 2.603 660 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 660 S C 1.545 176.228 174.600 0.139 0.000 0.967 660 S CA -0.076 58.277 58.200 0.254 0.000 0.920 660 S CB 0.201 63.583 63.200 0.303 0.000 0.773 660 S HN 0.554 nan 8.310 nan 0.000 0.529 661 R N -0.009 120.583 120.500 0.153 0.000 2.112 661 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 661 R C 0.731 176.873 176.300 -0.264 0.000 1.080 661 R CA 1.070 57.139 56.100 -0.052 0.000 0.996 661 R CB -0.196 30.088 30.300 -0.026 0.000 0.902 661 R HN 0.601 nan 8.270 nan 0.000 0.449 662 W N -1.737 119.438 121.300 -0.209 0.000 3.033 662 W HA 0.185 4.845 4.660 -0.000 0.000 0.250 662 W C 1.707 177.843 176.519 -0.638 0.000 1.105 662 W CA -0.376 56.642 57.345 -0.547 0.000 1.655 662 W CB -0.860 28.030 29.460 -0.950 0.000 1.001 662 W HN -0.006 nan 8.180 nan 0.000 0.653 663 W N 0.264 121.709 121.300 0.242 0.000 2.630 663 W HA 0.226 4.886 4.660 0.000 0.000 0.271 663 W C 0.822 177.380 176.519 0.065 0.000 1.244 663 W CA 0.379 57.800 57.345 0.126 0.000 1.353 663 W CB -0.480 29.035 29.460 0.092 0.000 1.080 663 W HN -0.289 nan 8.180 nan 0.000 0.594 664 c N -0.680 118.055 118.600 0.226 0.000 3.080 664 c HA 0.688 5.258 4.570 -0.000 0.000 0.307 664 c C -0.635 173.467 174.090 0.020 0.000 1.311 664 c CA -1.372 55.013 56.329 0.093 0.000 1.533 664 c CB 1.032 43.562 42.510 0.034 0.000 1.970 664 c HN 0.183 nan 8.230 nan 0.000 0.467 665 N N 0.522 119.207 118.700 -0.026 0.000 2.417 665 N HA 0.470 5.210 4.740 -0.000 0.000 0.274 665 N C -0.036 175.431 175.510 -0.072 0.000 0.987 665 N CA -0.192 52.836 53.050 -0.037 0.000 0.912 665 N CB 1.133 39.603 38.487 -0.028 0.000 1.177 665 N HN 0.829 nan 8.380 nan 0.000 0.490 666 D N 2.233 122.602 120.400 -0.051 0.000 2.395 666 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 666 D C 1.084 177.382 176.300 -0.004 0.000 1.110 666 D CA 0.074 54.045 54.000 -0.050 0.000 0.835 666 D CB -0.315 40.489 40.800 0.007 0.000 0.965 666 D HN 0.718 nan 8.370 nan 0.000 0.505 667 G N 1.909 110.705 108.800 -0.007 0.000 2.155 667 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 667 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 667 G C 0.639 175.543 174.900 0.007 0.000 0.983 667 G CA 0.392 45.490 45.100 -0.003 0.000 0.676 667 G HN 0.667 nan 8.290 nan 0.000 0.528 668 R N -1.290 119.221 120.500 0.018 0.000 2.490 668 R HA 0.328 4.668 4.340 -0.000 0.000 0.410 668 R C -0.691 175.625 176.300 0.027 0.000 0.876 668 R CA -0.090 56.023 56.100 0.022 0.000 1.061 668 R CB -0.337 29.983 30.300 0.033 0.000 1.553 668 R HN 0.167 nan 8.270 nan 0.000 0.593 669 T N 3.600 118.165 114.554 0.018 0.000 2.809 669 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 669 T C -2.571 172.116 174.700 -0.022 0.000 0.992 669 T CA -1.429 60.680 62.100 0.015 0.000 0.957 669 T CB 2.172 71.063 68.868 0.038 0.000 0.942 669 T HN 0.115 nan 8.240 nan 0.000 0.439 670 P HA 0.332 nan 4.420 nan 0.000 0.276 670 P C 0.789 178.032 177.300 -0.095 0.000 1.235 670 P CA 0.149 63.217 63.100 -0.053 0.000 0.772 670 P CB 0.810 32.487 31.700 -0.039 0.000 0.871 671 G N 1.704 110.432 108.800 -0.121 0.000 2.132 671 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.234 671 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.234 671 G C 0.355 175.107 174.900 -0.247 0.000 0.989 671 G CA 0.157 45.142 45.100 -0.192 0.000 0.676 671 G HN 0.806 nan 8.290 nan 0.000 0.522 672 S N -0.350 115.247 115.700 -0.171 0.000 2.546 672 S HA 0.327 4.797 4.470 -0.000 0.000 0.290 672 S C 1.726 176.214 174.600 -0.186 0.000 1.262 672 S CA 0.714 58.818 58.200 -0.161 0.000 1.083 672 S CB 0.355 63.502 63.200 -0.088 0.000 0.859 672 S HN 0.514 nan 8.310 nan 0.000 0.495 673 R N 3.188 123.549 120.500 -0.232 0.000 2.225 673 R HA 0.157 4.497 4.340 -0.000 0.000 0.194 673 R C 0.446 176.667 176.300 -0.131 0.000 0.957 673 R CA 0.175 56.146 56.100 -0.215 0.000 1.042 673 R CB -0.185 29.926 30.300 -0.315 0.000 1.004 673 R HN 0.762 nan 8.270 nan 0.000 0.509 674 N N 1.508 120.150 118.700 -0.096 0.000 2.705 674 N HA -0.192 4.548 4.740 -0.000 0.000 0.255 674 N C 0.363 175.874 175.510 0.003 0.000 1.008 674 N CA 0.184 53.221 53.050 -0.022 0.000 0.742 674 N CB -1.045 37.431 38.487 -0.018 0.000 0.906 674 N HN 0.280 nan 8.380 nan 0.000 0.541 675 L N -1.316 119.890 121.223 -0.029 0.000 2.127 675 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 675 L C 2.030 179.016 176.870 0.194 0.000 1.089 675 L CA 1.484 56.339 54.840 0.024 0.000 0.757 675 L CB -0.234 41.707 42.059 -0.197 0.000 0.899 675 L HN 0.512 nan 8.230 nan 0.000 0.434 676 c N -0.318 118.445 118.600 0.273 0.000 2.626 676 c HA 0.131 4.701 4.570 -0.000 0.000 0.266 676 c C 0.901 175.063 174.090 0.121 0.000 1.317 676 c CA -0.576 55.889 56.329 0.228 0.000 1.716 676 c CB -1.604 41.055 42.510 0.248 0.000 1.819 676 c HN 0.617 nan 8.230 nan 0.000 0.578 677 N N 0.422 119.175 118.700 0.089 0.000 2.696 677 N HA -0.195 4.545 4.740 -0.000 0.000 0.256 677 N C -0.991 174.541 175.510 0.038 0.000 1.031 677 N CA 0.726 53.805 53.050 0.048 0.000 0.730 677 N CB -0.922 37.589 38.487 0.041 0.000 0.894 677 N HN 0.569 nan 8.380 nan 0.000 0.544 678 I N -0.540 120.051 120.570 0.035 0.000 2.841 678 I HA 0.526 4.696 4.170 -0.000 0.000 0.298 678 I C -2.472 173.637 176.117 -0.012 0.000 1.304 678 I CA -2.142 59.167 61.300 0.015 0.000 1.019 678 I CB 2.268 40.283 38.000 0.025 0.000 1.282 678 I HN -0.147 nan 8.210 nan 0.000 0.432 679 P HA 0.167 nan 4.420 nan 0.000 0.279 679 P C 0.550 177.773 177.300 -0.127 0.000 1.239 679 P CA -0.066 62.992 63.100 -0.069 0.000 0.789 679 P CB 1.020 32.689 31.700 -0.053 0.000 0.933 680 c N 1.772 120.225 118.600 -0.246 0.000 2.411 680 c HA -0.138 4.432 4.570 -0.000 0.000 0.279 680 c C 2.946 176.792 174.090 -0.405 0.000 1.288 680 c CA 1.777 57.807 56.329 -0.499 0.000 1.764 680 c CB -1.977 39.833 42.510 -1.166 0.000 1.974 680 c HN 0.710 nan 8.230 nan 0.000 0.498 681 S N 1.945 117.501 115.700 -0.239 0.000 2.419 681 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 681 S C 1.878 176.454 174.600 -0.039 0.000 1.019 681 S CA 1.325 59.471 58.200 -0.089 0.000 0.982 681 S CB -0.491 62.686 63.200 -0.038 0.000 0.789 681 S HN 0.672 nan 8.310 nan 0.000 0.490 682 A N 1.599 124.388 122.820 -0.051 0.000 2.067 682 A HA 0.276 4.596 4.320 -0.000 0.000 0.219 682 A C 2.047 179.629 177.584 -0.003 0.000 1.158 682 A CA 0.847 52.874 52.037 -0.018 0.000 0.661 682 A CB -0.634 18.355 19.000 -0.018 0.000 0.801 682 A HN 0.591 nan 8.150 nan 0.000 0.452 683 L N -0.855 120.362 121.223 -0.008 0.000 2.591 683 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 683 L C 0.988 177.911 176.870 0.088 0.000 1.133 683 L CA 0.135 54.997 54.840 0.038 0.000 0.880 683 L CB -0.132 41.963 42.059 0.061 0.000 1.033 683 L HN 0.325 nan 8.230 nan 0.000 0.450 684 L N -1.416 119.859 121.223 0.087 0.000 2.857 684 L HA 0.187 4.527 4.340 -0.000 0.000 0.249 684 L C 1.130 178.050 176.870 0.082 0.000 1.172 684 L CA -0.093 54.815 54.840 0.115 0.000 0.980 684 L CB 0.561 42.710 42.059 0.150 0.000 1.299 684 L HN 0.077 nan 8.230 nan 0.000 0.535 685 S N -0.231 115.506 115.700 0.062 0.000 2.614 685 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 685 S C 1.488 176.134 174.600 0.076 0.000 1.303 685 S CA 0.095 58.329 58.200 0.055 0.000 1.000 685 S CB 1.254 64.478 63.200 0.039 0.000 0.935 685 S HN 0.363 nan 8.310 nan 0.000 0.551 686 S N 1.195 116.937 115.700 0.070 0.000 2.489 686 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 686 S C 0.333 175.013 174.600 0.133 0.000 0.995 686 S CA 0.220 58.475 58.200 0.091 0.000 0.934 686 S CB -0.326 62.887 63.200 0.022 0.000 0.771 686 S HN 0.770 nan 8.310 nan 0.000 0.522 687 D N 2.094 122.544 120.400 0.084 0.000 2.313 687 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 687 D C 1.055 177.361 176.300 0.009 0.000 1.142 687 D CA -0.780 53.263 54.000 0.071 0.000 0.847 687 D CB 0.762 41.597 40.800 0.057 0.000 1.082 687 D HN 0.418 nan 8.370 nan 0.000 0.480 688 I N 0.950 121.466 120.570 -0.090 0.000 3.444 688 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 688 I C 1.262 177.199 176.117 -0.300 0.000 1.302 688 I CA -0.072 61.079 61.300 -0.248 0.000 1.368 688 I CB -0.313 37.417 38.000 -0.450 0.000 1.048 688 I HN 0.119 nan 8.210 nan 0.000 0.487 689 T N 2.122 116.576 114.554 -0.167 0.000 2.592 689 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 689 T C 2.121 176.799 174.700 -0.036 0.000 1.060 689 T CA 2.462 64.562 62.100 -0.001 0.000 1.167 689 T CB -0.410 68.524 68.868 0.110 0.000 0.863 689 T HN 0.672 nan 8.240 nan 0.000 0.431 690 A N 0.905 123.705 122.820 -0.033 0.000 1.902 690 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 690 A C 2.646 180.200 177.584 -0.050 0.000 1.181 690 A CA 2.013 54.034 52.037 -0.028 0.000 0.623 690 A CB -0.862 18.132 19.000 -0.010 0.000 0.818 690 A HN 0.444 nan 8.150 nan 0.000 0.443 691 S N -0.548 115.108 115.700 -0.074 0.000 2.368 691 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 691 S C 1.893 176.405 174.600 -0.147 0.000 1.030 691 S CA 1.427 59.578 58.200 -0.081 0.000 0.999 691 S CB -0.364 62.785 63.200 -0.085 0.000 0.844 691 S HN 0.347 nan 8.310 nan 0.000 0.459 692 V N 2.588 122.369 119.914 -0.222 0.000 2.358 692 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 692 V C 1.889 177.823 176.094 -0.266 0.000 1.047 692 V CA 1.591 63.702 62.300 -0.314 0.000 1.035 692 V CB -0.938 30.681 31.823 -0.341 0.000 0.658 692 V HN 0.511 nan 8.190 nan 0.000 0.452 693 N N -0.647 117.960 118.700 -0.156 0.000 2.069 693 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 693 N C 1.953 177.404 175.510 -0.098 0.000 1.031 693 N CA 1.704 54.685 53.050 -0.115 0.000 0.852 693 N CB -0.325 38.135 38.487 -0.046 0.000 1.018 693 N HN 0.524 nan 8.380 nan 0.000 0.423 694 c N 0.965 119.523 118.600 -0.070 0.000 2.446 694 c HA 0.061 4.631 4.570 -0.000 0.000 0.277 694 c C 2.927 176.955 174.090 -0.104 0.000 1.275 694 c CA 0.934 57.239 56.329 -0.041 0.000 1.727 694 c CB -1.176 41.334 42.510 0.000 0.000 2.010 694 c HN 0.474 nan 8.230 nan 0.000 0.486 695 A N 0.299 123.059 122.820 -0.099 0.000 1.933 695 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 695 A C 2.429 179.975 177.584 -0.065 0.000 1.175 695 A CA 2.116 54.164 52.037 0.018 0.000 0.628 695 A CB -1.056 17.866 19.000 -0.130 0.000 0.814 695 A HN 0.850 nan 8.150 nan 0.000 0.444 696 A N -0.552 122.101 122.820 -0.279 0.000 2.015 696 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 696 A C 2.084 179.688 177.584 0.034 0.000 1.163 696 A CA 1.914 53.740 52.037 -0.352 0.000 0.646 696 A CB -0.323 18.301 19.000 -0.626 0.000 0.806 696 A HN 0.580 nan 8.150 nan 0.000 0.448 697 K N -0.392 120.015 120.400 0.012 0.000 2.098 697 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 697 K C 1.749 178.380 176.600 0.052 0.000 1.051 697 K CA 0.809 57.150 56.287 0.090 0.000 0.957 697 K CB -0.233 32.337 32.500 0.117 0.000 0.738 697 K HN 0.415 nan 8.250 nan 0.000 0.447 698 I N 0.822 121.273 120.570 -0.197 0.000 2.163 698 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 698 I C 2.187 178.218 176.117 -0.143 0.000 1.085 698 I CA 1.041 62.023 61.300 -0.530 0.000 1.347 698 I CB -0.173 37.174 38.000 -1.088 0.000 1.044 698 I HN 0.045 nan 8.210 nan 0.000 0.408 699 V N -0.170 119.787 119.914 0.071 0.000 3.305 699 V HA -0.151 3.969 4.120 -0.000 0.000 0.269 699 V C 2.027 178.260 176.094 0.232 0.000 1.157 699 V CA 1.665 64.087 62.300 0.203 0.000 1.157 699 V CB -0.183 31.901 31.823 0.435 0.000 0.772 699 V HN 0.356 nan 8.190 nan 0.000 0.498 700 S N -0.400 115.425 115.700 0.209 0.000 2.593 700 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 700 S C 0.622 175.302 174.600 0.133 0.000 0.966 700 S CA 0.130 58.438 58.200 0.180 0.000 0.914 700 S CB -0.148 63.162 63.200 0.184 0.000 0.776 700 S HN 0.835 nan 8.310 nan 0.000 0.523 701 D N 0.194 120.670 120.400 0.126 0.000 2.354 701 D HA 0.398 5.038 4.640 -0.000 0.000 0.247 701 D C 1.545 177.896 176.300 0.085 0.000 1.138 701 D CA 0.214 54.279 54.000 0.109 0.000 0.958 701 D CB 0.657 41.531 40.800 0.123 0.000 1.144 701 D HN 0.012 nan 8.370 nan 0.000 0.458 702 G N 1.130 109.971 108.800 0.068 0.000 2.462 702 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 702 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 702 G C 1.164 176.100 174.900 0.061 0.000 1.121 702 G CA 0.675 45.810 45.100 0.060 0.000 0.758 702 G HN 0.648 nan 8.290 nan 0.000 0.559 703 N N 0.375 119.102 118.700 0.045 0.000 2.520 703 N HA 0.221 4.961 4.740 -0.000 0.000 0.185 703 N C 1.708 177.244 175.510 0.044 0.000 1.068 703 N CA 0.422 53.492 53.050 0.033 0.000 0.911 703 N CB 0.060 38.539 38.487 -0.013 0.000 0.961 703 N HN 0.478 nan 8.380 nan 0.000 0.446 704 G N 1.570 110.408 108.800 0.064 0.000 2.594 704 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.297 704 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.297 704 G C 0.695 175.523 174.900 -0.119 0.000 1.273 704 G CA 0.425 45.580 45.100 0.091 0.000 0.974 704 G HN 0.191 nan 8.290 nan 0.000 0.552 705 M N 1.558 120.891 119.600 -0.446 0.000 2.686 705 M HA 0.014 4.494 4.480 -0.000 0.000 0.246 705 M C 1.881 177.951 176.300 -0.382 0.000 1.096 705 M CA 0.596 55.417 55.300 -0.797 0.000 1.076 705 M CB -0.369 30.872 32.600 -2.264 0.000 1.504 705 M HN 0.448 nan 8.290 nan 0.000 0.524 706 N N 0.902 119.567 118.700 -0.058 0.000 2.609 706 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 706 N C 1.540 177.070 175.510 0.033 0.000 1.157 706 N CA 0.792 53.965 53.050 0.205 0.000 0.918 706 N CB 0.024 38.626 38.487 0.191 0.000 0.978 706 N HN 0.359 nan 8.380 nan 0.000 0.448 707 A N 0.187 122.906 122.820 -0.169 0.000 1.969 707 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 707 A C 0.728 178.041 177.584 -0.451 0.000 1.169 707 A CA 0.488 52.269 52.037 -0.427 0.000 0.635 707 A CB -0.176 18.320 19.000 -0.840 0.000 0.810 707 A HN 0.284 nan 8.150 nan 0.000 0.445 708 W N 1.300 122.550 121.300 -0.084 0.000 2.317 708 W HA 0.364 5.025 4.660 0.000 0.000 0.327 708 W C 1.152 177.716 176.519 0.075 0.000 1.036 708 W CA -0.288 57.044 57.345 -0.022 0.000 1.419 708 W CB 0.594 30.017 29.460 -0.061 0.000 1.253 708 W HN 0.221 nan 8.180 nan 0.000 0.392 709 V N 1.962 121.974 119.914 0.164 0.000 2.332 709 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 709 V C 2.161 178.318 176.094 0.105 0.000 1.055 709 V CA 2.340 64.707 62.300 0.112 0.000 1.038 709 V CB -1.430 30.422 31.823 0.049 0.000 0.651 709 V HN 0.500 nan 8.190 nan 0.000 0.450 710 A N -0.240 122.659 122.820 0.133 0.000 1.940 710 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 710 A C 1.914 179.500 177.584 0.004 0.000 1.176 710 A CA 2.048 54.119 52.037 0.057 0.000 0.631 710 A CB -1.093 17.984 19.000 0.128 0.000 0.814 710 A HN 0.866 nan 8.150 nan 0.000 0.446 711 W N 0.781 122.054 121.300 -0.045 0.000 2.379 711 W HA -0.152 4.508 4.660 -0.000 0.000 0.307 711 W C 2.349 178.797 176.519 -0.118 0.000 1.200 711 W CA 1.871 59.147 57.345 -0.116 0.000 1.297 711 W CB -0.190 29.203 29.460 -0.111 0.000 1.140 711 W HN 0.219 nan 8.180 nan 0.000 0.507 712 R N 0.178 120.648 120.500 -0.050 0.000 2.083 712 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 712 R C 1.873 177.957 176.300 -0.360 0.000 1.137 712 R CA 2.121 58.044 56.100 -0.294 0.000 0.951 712 R CB -1.222 29.076 30.300 -0.003 0.000 0.851 712 R HN 0.449 nan 8.270 nan 0.000 0.434 713 N N -0.187 118.365 118.700 -0.246 0.000 2.216 713 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 713 N C 1.571 176.865 175.510 -0.359 0.000 1.017 713 N CA 0.682 53.582 53.050 -0.251 0.000 0.861 713 N CB 0.059 38.438 38.487 -0.179 0.000 0.986 713 N HN -0.041 nan 8.380 nan 0.000 0.428 714 R N -0.781 119.412 120.500 -0.512 0.000 2.373 714 R HA 0.295 4.635 4.340 -0.000 0.000 0.221 714 R C 0.783 176.761 176.300 -0.537 0.000 0.893 714 R CA 0.190 55.854 56.100 -0.726 0.000 1.049 714 R CB -0.065 29.228 30.300 -1.679 0.000 1.119 714 R HN 0.285 nan 8.270 nan 0.000 0.535 715 c N -1.017 117.252 118.600 -0.551 0.000 2.683 715 c HA 0.299 4.869 4.570 -0.000 0.000 0.491 715 c C 0.786 174.504 174.090 -0.619 0.000 1.342 715 c CA -0.832 55.220 56.329 -0.461 0.000 2.476 715 c CB 0.005 42.267 42.510 -0.414 0.000 3.150 715 c HN 0.222 nan 8.230 nan 0.000 0.551 716 K N 1.606 121.302 120.400 -1.173 0.000 2.440 716 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 716 K C 1.180 177.522 176.600 -0.430 0.000 1.082 716 K CA 1.337 56.993 56.287 -1.052 0.000 1.135 716 K CB -0.381 31.336 32.500 -1.304 0.000 0.864 716 K HN 0.739 nan 8.250 nan 0.000 0.479 717 G N 2.449 111.121 108.800 -0.214 0.000 2.195 717 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 717 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 717 G C 0.280 175.144 174.900 -0.059 0.000 0.984 717 G CA 0.497 45.535 45.100 -0.103 0.000 0.633 717 G HN 0.828 nan 8.290 nan 0.000 0.525 718 T N -1.980 112.540 114.554 -0.057 0.000 2.814 718 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 718 T C 0.225 174.957 174.700 0.054 0.000 0.998 718 T CA 0.443 62.544 62.100 0.002 0.000 0.935 718 T CB 1.569 70.454 68.868 0.029 0.000 1.167 718 T HN 0.101 nan 8.240 nan 0.000 0.545 719 D N 0.778 121.220 120.400 0.070 0.000 2.688 719 D HA 0.121 4.761 4.640 -0.000 0.000 0.228 719 D C 1.678 178.072 176.300 0.156 0.000 1.116 719 D CA -0.230 53.819 54.000 0.082 0.000 1.023 719 D CB -0.723 40.102 40.800 0.042 0.000 1.100 719 D HN 0.517 nan 8.370 nan 0.000 0.487 720 V N 0.634 120.677 119.914 0.214 0.000 2.546 720 V HA -0.284 3.836 4.120 -0.000 0.000 0.254 720 V C 1.963 178.274 176.094 0.361 0.000 1.076 720 V CA 1.846 64.365 62.300 0.365 0.000 1.087 720 V CB -0.926 31.054 31.823 0.263 0.000 0.674 720 V HN 0.464 nan 8.190 nan 0.000 0.470 721 Q N 0.437 120.365 119.800 0.215 0.000 2.437 721 Q HA -0.048 4.292 4.340 -0.000 0.000 0.210 721 Q C 2.191 178.276 176.000 0.143 0.000 0.972 721 Q CA 1.193 57.100 55.803 0.173 0.000 0.903 721 Q CB -0.307 28.500 28.738 0.114 0.000 0.967 721 Q HN 0.803 nan 8.270 nan 0.000 0.486 722 A N -0.118 122.764 122.820 0.102 0.000 1.972 722 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 722 A C 1.316 178.860 177.584 -0.066 0.000 1.169 722 A CA 1.043 53.060 52.037 -0.034 0.000 0.635 722 A CB -0.990 17.924 19.000 -0.144 0.000 0.810 722 A HN 0.652 nan 8.150 nan 0.000 0.446 723 W N -0.050 121.292 121.300 0.070 0.000 2.421 723 W HA -0.034 4.626 4.660 0.000 0.000 0.270 723 W C 1.641 178.192 176.519 0.054 0.000 1.233 723 W CA 1.219 58.611 57.345 0.078 0.000 1.226 723 W CB -0.162 29.363 29.460 0.108 0.000 1.121 723 W HN 0.562 nan 8.180 nan 0.000 0.579 724 I N -3.104 117.605 120.570 0.231 0.000 4.082 724 I HA 0.305 4.475 4.170 -0.000 0.000 0.337 724 I C 0.783 176.949 176.117 0.083 0.000 1.352 724 I CA -0.638 60.750 61.300 0.146 0.000 1.097 724 I CB -0.346 37.738 38.000 0.140 0.000 1.048 724 I HN -0.359 nan 8.210 nan 0.000 0.393 725 R N 1.641 122.178 120.500 0.061 0.000 2.694 725 R HA 0.419 4.759 4.340 -0.000 0.000 0.268 725 R C 1.391 177.701 176.300 0.017 0.000 1.061 725 R CA 0.947 57.065 56.100 0.030 0.000 1.133 725 R CB 0.131 30.437 30.300 0.010 0.000 1.020 725 R HN 0.491 nan 8.270 nan 0.000 0.475 726 G N 0.593 109.400 108.800 0.012 0.000 2.304 726 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 726 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 726 G C 0.150 175.058 174.900 0.012 0.000 1.014 726 G CA 0.175 45.278 45.100 0.006 0.000 0.619 726 G HN 0.635 nan 8.290 nan 0.000 0.525 727 C N 1.422 120.734 119.300 0.021 0.000 2.593 727 C HA 0.586 5.046 4.460 -0.000 0.000 0.409 727 C C 1.259 176.261 174.990 0.020 0.000 1.304 727 C CA -0.434 58.597 59.018 0.022 0.000 2.007 727 C CB 0.603 28.361 27.740 0.031 0.000 2.614 727 C HN 0.451 nan 8.230 nan 0.000 0.585 728 R N 3.140 123.649 120.500 0.016 0.000 3.171 728 R HA 0.415 4.754 4.340 -0.000 0.000 0.241 728 R C -0.169 176.140 176.300 0.016 0.000 1.421 728 R CA 0.001 56.109 56.100 0.015 0.000 1.444 728 R CB -0.039 30.267 30.300 0.011 0.000 1.247 728 R HN 0.743 nan 8.270 nan 0.000 0.636 729 L N 0.000 121.235 121.223 0.021 0.000 2.949 729 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 729 L CA 0.000 54.853 54.840 0.021 0.000 0.813 729 L CB 0.000 42.074 42.059 0.025 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502