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 1ndm_1_C DATA FIRST_RESID 601 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS 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 0.000 176.617 176.600 0.028 0.000 0.988 601 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 601 K CB 0.000 32.405 32.500 -0.159 0.000 1.064 602 V N 2.620 122.544 119.914 0.017 0.000 2.311 602 V HA 0.385 4.505 4.120 0.000 0.000 0.275 602 V C -0.554 175.600 176.094 0.100 0.000 1.022 602 V CA -0.541 61.830 62.300 0.118 0.000 0.830 602 V CB 0.058 31.944 31.823 0.106 0.000 1.012 602 V HN 0.575 nan 8.190 nan 0.000 0.452 603 F N 2.552 122.522 119.950 0.033 0.000 2.490 603 F HA 0.506 5.033 4.527 -0.000 0.000 0.336 603 F C 1.355 177.093 175.800 -0.103 0.000 1.178 603 F CA 0.774 58.735 58.000 -0.066 0.000 1.301 603 F CB 0.651 39.553 39.000 -0.164 0.000 1.175 603 F HN 0.528 nan 8.300 nan 0.000 0.593 604 G N 1.394 110.239 108.800 0.075 0.000 2.425 604 G HA2 0.272 4.232 3.960 0.000 0.000 0.302 604 G HA3 0.272 4.232 3.960 0.000 0.000 0.302 604 G C 0.665 175.453 174.900 -0.187 0.000 1.159 604 G CA -0.616 44.483 45.100 -0.003 0.000 0.865 604 G HN 0.751 nan 8.290 nan 0.000 0.515 605 R N 0.297 120.679 120.500 -0.196 0.000 2.122 605 R HA -0.182 4.158 4.340 0.000 0.000 0.236 605 R C 2.412 178.608 176.300 -0.174 0.000 1.129 605 R CA 2.479 58.406 56.100 -0.290 0.000 0.925 605 R CB -0.762 29.600 30.300 0.103 0.000 0.850 605 R HN 0.553 nan 8.270 nan 0.000 0.431 606 c N 0.571 119.146 118.600 -0.042 0.000 2.422 606 c HA -0.058 4.512 4.570 0.000 0.000 0.279 606 c C 2.567 176.648 174.090 -0.016 0.000 1.305 606 c CA 0.898 57.220 56.329 -0.011 0.000 1.757 606 c CB -0.938 41.580 42.510 0.013 0.000 1.962 606 c HN 0.674 nan 8.230 nan 0.000 0.499 607 E N 0.697 120.897 120.200 -0.000 0.000 2.051 607 E HA -0.246 4.104 4.350 0.000 0.000 0.192 607 E C 2.066 178.724 176.600 0.097 0.000 0.991 607 E CA 1.237 57.687 56.400 0.084 0.000 0.799 607 E CB -0.238 29.545 29.700 0.138 0.000 0.748 607 E HN 0.497 nan 8.360 nan 0.000 0.449 608 L N 0.956 122.146 121.223 -0.054 0.000 2.083 608 L HA -0.081 4.259 4.340 0.000 0.000 0.209 608 L C 2.266 178.976 176.870 -0.268 0.000 1.083 608 L CA 2.136 56.727 54.840 -0.415 0.000 0.752 608 L CB -0.752 40.895 42.059 -0.687 0.000 0.899 608 L HN 0.211 nan 8.230 nan 0.000 0.433 609 A N -0.259 122.466 122.820 -0.158 0.000 1.865 609 A HA -0.164 4.156 4.320 0.000 0.000 0.217 609 A C 2.474 180.035 177.584 -0.038 0.000 1.191 609 A CA 2.138 54.135 52.037 -0.066 0.000 0.623 609 A CB -1.324 17.673 19.000 -0.004 0.000 0.826 609 A HN 0.580 nan 8.150 nan 0.000 0.444 610 A N -0.400 122.411 122.820 -0.015 0.000 1.933 610 A HA 0.173 4.493 4.320 0.000 0.000 0.218 610 A C 2.491 180.084 177.584 0.014 0.000 1.175 610 A CA 2.134 54.177 52.037 0.010 0.000 0.628 610 A CB -0.978 18.038 19.000 0.028 0.000 0.814 610 A HN 1.053 nan 8.150 nan 0.000 0.444 611 A N -0.336 122.485 122.820 0.002 0.000 1.858 611 A HA -0.127 4.193 4.320 0.000 0.000 0.216 611 A C 2.258 179.828 177.584 -0.022 0.000 1.190 611 A CA 1.836 53.884 52.037 0.018 0.000 0.617 611 A CB -0.592 18.377 19.000 -0.051 0.000 0.827 611 A HN 0.508 nan 8.150 nan 0.000 0.443 612 M N -0.835 118.675 119.600 -0.150 0.000 2.202 612 M HA -0.171 4.309 4.480 0.000 0.000 0.262 612 M C 2.235 178.479 176.300 -0.094 0.000 1.063 612 M CA 2.015 57.212 55.300 -0.173 0.000 1.097 612 M CB -0.305 32.171 32.600 -0.207 0.000 1.382 612 M HN 0.509 nan 8.290 nan 0.000 0.413 613 K N 0.573 120.948 120.400 -0.043 0.000 2.025 613 K HA -0.172 4.148 4.320 0.000 0.000 0.207 613 K C 2.144 178.732 176.600 -0.019 0.000 1.049 613 K CA 1.337 57.611 56.287 -0.020 0.000 0.933 613 K CB -0.081 32.421 32.500 0.004 0.000 0.714 613 K HN 0.142 nan 8.250 nan 0.000 0.438 614 R N -0.425 120.076 120.500 0.002 0.000 2.120 614 R HA -0.139 4.201 4.340 0.000 0.000 0.234 614 R C 1.192 177.433 176.300 -0.098 0.000 1.123 614 R CA 1.695 57.779 56.100 -0.028 0.000 0.975 614 R CB -0.148 30.152 30.300 0.000 0.000 0.866 614 R HN 0.348 nan 8.270 nan 0.000 0.446 615 H N -1.157 117.841 119.070 -0.120 0.000 2.543 615 H HA 0.199 4.755 4.556 0.000 0.000 0.269 615 H C 0.634 175.838 175.328 -0.208 0.000 1.005 615 H CA 0.772 56.724 56.048 -0.160 0.000 1.146 615 H CB 0.518 30.163 29.762 -0.195 0.000 1.353 615 H HN 0.517 nan 8.280 nan 0.000 0.595 616 G N 0.659 109.400 108.800 -0.099 0.000 2.273 616 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 616 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 616 G C 0.799 175.584 174.900 -0.192 0.000 1.047 616 G CA 0.545 45.578 45.100 -0.112 0.000 0.869 616 G HN 0.482 nan 8.290 nan 0.000 0.502 617 L N -0.705 120.342 121.223 -0.293 0.000 2.477 617 L HA 0.187 4.527 4.340 0.000 0.000 0.220 617 L C 1.345 178.144 176.870 -0.120 0.000 1.106 617 L CA 0.119 54.645 54.840 -0.523 0.000 0.851 617 L CB 0.120 41.513 42.059 -1.110 0.000 0.994 617 L HN 0.272 nan 8.230 nan 0.000 0.462 618 D N 1.431 121.834 120.400 0.006 0.000 2.368 618 D HA -0.079 4.561 4.640 0.000 0.000 0.268 618 D C 0.533 176.940 176.300 0.178 0.000 1.298 618 D CA 0.487 54.571 54.000 0.139 0.000 0.938 618 D CB -0.010 40.843 40.800 0.090 0.000 1.101 618 D HN 0.101 nan 8.370 nan 0.000 0.509 619 N N 2.942 121.799 118.700 0.262 0.000 2.780 619 N HA -0.284 4.456 4.740 0.000 0.000 0.248 619 N C -1.510 174.139 175.510 0.232 0.000 1.102 619 N CA 0.271 53.450 53.050 0.214 0.000 0.697 619 N CB -1.922 36.638 38.487 0.122 0.000 1.028 619 N HN 0.458 nan 8.380 nan 0.000 0.554 620 Y N 1.838 122.262 120.300 0.207 0.000 2.404 620 Y HA 0.396 4.946 4.550 -0.000 0.000 0.344 620 Y C 0.663 176.714 175.900 0.251 0.000 0.995 620 Y CA -0.363 57.832 58.100 0.158 0.000 1.201 620 Y CB 0.503 39.002 38.460 0.065 0.000 1.151 620 Y HN 0.182 nan 8.280 nan 0.000 0.517 621 R N 4.361 124.691 120.500 -0.282 0.000 3.416 621 R HA -0.205 4.135 4.340 0.000 0.000 0.263 621 R C 1.003 177.256 176.300 -0.079 0.000 1.053 621 R CA 0.925 56.907 56.100 -0.198 0.000 0.705 621 R CB -2.260 27.913 30.300 -0.212 0.000 1.124 621 R HN 1.431 nan 8.270 nan 0.000 0.444 622 G N -1.659 107.104 108.800 -0.062 0.000 2.162 622 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 622 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 622 G C -0.272 174.507 174.900 -0.200 0.000 0.976 622 G CA 0.556 45.568 45.100 -0.147 0.000 0.655 622 G HN 0.402 nan 8.290 nan 0.000 0.533 623 Y N 2.281 122.669 120.300 0.148 0.000 2.385 623 Y HA 0.526 5.076 4.550 0.000 0.000 0.341 623 Y C 1.193 177.230 175.900 0.229 0.000 0.965 623 Y CA -0.479 57.695 58.100 0.123 0.000 1.180 623 Y CB 1.113 39.593 38.460 0.032 0.000 1.139 623 Y HN 0.383 nan 8.280 nan 0.000 0.502 624 S N 2.568 118.426 115.700 0.264 0.000 2.563 624 S HA -0.051 4.419 4.470 0.000 0.000 0.284 624 S C 1.263 176.056 174.600 0.322 0.000 1.331 624 S CA -0.731 57.617 58.200 0.246 0.000 1.047 624 S CB 0.737 64.041 63.200 0.173 0.000 0.859 624 S HN 0.773 nan 8.310 nan 0.000 0.514 625 L N 3.553 124.958 121.223 0.304 0.000 2.051 625 L HA -0.010 4.330 4.340 0.000 0.000 0.214 625 L C 2.396 179.427 176.870 0.268 0.000 1.076 625 L CA 2.548 57.575 54.840 0.311 0.000 0.758 625 L CB -1.574 40.593 42.059 0.180 0.000 0.890 625 L HN 1.007 nan 8.230 nan 0.000 0.433 626 G N -0.865 108.070 108.800 0.225 0.000 2.442 626 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 626 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 626 G C 1.516 176.526 174.900 0.183 0.000 1.141 626 G CA 0.862 46.108 45.100 0.244 0.000 0.763 626 G HN 0.501 nan 8.290 nan 0.000 0.554 627 N N 0.306 119.080 118.700 0.124 0.000 2.069 627 N HA -0.134 4.606 4.740 0.000 0.000 0.191 627 N C 2.003 177.374 175.510 -0.230 0.000 1.031 627 N CA 1.407 54.463 53.050 0.010 0.000 0.852 627 N CB -0.326 38.086 38.487 -0.125 0.000 1.018 627 N HN 0.611 nan 8.380 nan 0.000 0.423 628 W N 1.013 122.259 121.300 -0.090 0.000 2.388 628 W HA -0.020 4.640 4.660 0.000 0.000 0.294 628 W C 2.377 178.773 176.519 -0.206 0.000 1.212 628 W CA 0.022 57.221 57.345 -0.242 0.000 1.271 628 W CB -0.717 28.601 29.460 -0.238 0.000 1.126 628 W HN -0.187 nan 8.180 nan 0.000 0.535 629 V N -0.340 119.618 119.914 0.074 0.000 2.307 629 V HA -0.335 3.785 4.120 0.000 0.000 0.245 629 V C 2.211 178.173 176.094 -0.220 0.000 1.045 629 V CA 1.786 64.088 62.300 0.004 0.000 1.024 629 V CB -1.217 30.663 31.823 0.096 0.000 0.651 629 V HN 0.422 nan 8.190 nan 0.000 0.449 630 c N 0.383 118.734 118.600 -0.415 0.000 2.413 630 c HA -0.144 4.426 4.570 0.000 0.000 0.276 630 c C 3.065 176.984 174.090 -0.285 0.000 1.248 630 c CA 0.996 56.860 56.329 -0.775 0.000 1.742 630 c CB -1.221 41.072 42.510 -0.362 0.000 2.017 630 c HN 0.587 nan 8.230 nan 0.000 0.481 631 A N 0.334 123.084 122.820 -0.115 0.000 1.877 631 A HA 0.123 4.443 4.320 0.000 0.000 0.216 631 A C 2.507 180.001 177.584 -0.150 0.000 1.186 631 A CA 2.220 54.214 52.037 -0.072 0.000 0.620 631 A CB -1.265 17.558 19.000 -0.295 0.000 0.822 631 A HN 0.855 nan 8.150 nan 0.000 0.443 632 A N 0.198 122.919 122.820 -0.164 0.000 1.908 632 A HA -0.202 4.118 4.320 0.000 0.000 0.218 632 A C 2.063 179.482 177.584 -0.276 0.000 1.181 632 A CA 2.571 54.548 52.037 -0.100 0.000 0.627 632 A CB -0.449 18.591 19.000 0.067 0.000 0.818 632 A HN 0.524 nan 8.150 nan 0.000 0.445 633 K N -0.415 119.637 120.400 -0.580 0.000 2.009 633 K HA -0.111 4.209 4.320 0.000 0.000 0.210 633 K C 1.357 177.437 176.600 -0.868 0.000 1.049 633 K CA 2.047 57.569 56.287 -1.276 0.000 0.929 633 K CB -0.805 30.732 32.500 -1.606 0.000 0.714 633 K HN 0.355 nan 8.250 nan 0.000 0.440 634 F N 1.262 120.980 119.950 -0.387 0.000 2.456 634 F HA 0.083 4.610 4.527 0.000 0.000 0.298 634 F C 2.156 177.875 175.800 -0.135 0.000 1.104 634 F CA 0.767 58.641 58.000 -0.211 0.000 1.435 634 F CB 0.012 38.924 39.000 -0.146 0.000 1.078 634 F HN 0.114 nan 8.300 nan 0.000 0.546 635 E N -0.399 119.800 120.200 -0.000 0.000 2.112 635 E HA -0.057 4.293 4.350 0.000 0.000 0.190 635 E C 1.790 178.385 176.600 -0.007 0.000 0.979 635 E CA 1.549 57.970 56.400 0.034 0.000 0.814 635 E CB -0.161 29.565 29.700 0.043 0.000 0.762 635 E HN 0.411 nan 8.360 nan 0.000 0.460 636 S N -1.086 114.564 115.700 -0.083 0.000 2.800 636 S HA 0.117 4.587 4.470 0.000 0.000 0.266 636 S C 0.261 174.788 174.600 -0.122 0.000 1.029 636 S CA -0.404 57.760 58.200 -0.059 0.000 1.302 636 S CB 0.152 63.354 63.200 0.003 0.000 1.212 636 S HN 0.055 nan 8.310 nan 0.000 0.683 637 N N 1.523 120.037 118.700 -0.311 0.000 2.735 637 N HA -0.183 4.558 4.740 0.000 0.000 0.248 637 N C -0.749 174.604 175.510 -0.262 0.000 1.083 637 N CA 1.062 53.844 53.050 -0.448 0.000 0.703 637 N CB -1.726 36.629 38.487 -0.220 0.000 1.005 637 N HN 0.587 nan 8.380 nan 0.000 0.550 638 F N -2.748 117.168 119.950 -0.057 0.000 3.057 638 F HA -0.236 4.291 4.527 0.000 0.000 0.287 638 F C 0.779 176.628 175.800 0.081 0.000 0.834 638 F CA 0.312 58.312 58.000 0.001 0.000 1.147 638 F CB -2.130 36.895 39.000 0.041 0.000 1.245 638 F HN 0.249 nan 8.300 nan 0.000 0.509 639 N N 0.927 119.738 118.700 0.184 0.000 2.426 639 N HA 0.267 5.007 4.740 0.000 0.000 0.257 639 N C 1.180 176.777 175.510 0.144 0.000 1.002 639 N CA 0.616 53.756 53.050 0.150 0.000 0.942 639 N CB 1.322 39.858 38.487 0.082 0.000 1.112 639 N HN 0.220 nan 8.380 nan 0.000 0.499 640 T N 0.606 115.261 114.554 0.168 0.000 3.072 640 T HA -0.039 4.311 4.350 0.000 0.000 0.266 640 T C 0.824 175.595 174.700 0.117 0.000 1.127 640 T CA 1.039 63.229 62.100 0.149 0.000 1.107 640 T CB -0.020 68.952 68.868 0.173 0.000 0.910 640 T HN 0.595 nan 8.240 nan 0.000 0.513 641 Q N 0.589 120.450 119.800 0.101 0.000 2.219 641 Q HA 0.515 4.855 4.340 0.000 0.000 0.209 641 Q C 0.635 176.686 176.000 0.084 0.000 0.854 641 Q CA -0.369 55.491 55.803 0.095 0.000 0.960 641 Q CB 0.564 29.346 28.738 0.074 0.000 1.116 641 Q HN 0.629 nan 8.270 nan 0.000 0.500 642 A N 1.495 124.360 122.820 0.074 0.000 2.566 642 A HA 0.181 4.501 4.320 0.000 0.000 0.245 642 A C -0.001 177.597 177.584 0.023 0.000 1.056 642 A CA 0.726 52.789 52.037 0.044 0.000 0.757 642 A CB 0.159 19.184 19.000 0.041 0.000 0.979 642 A HN 0.093 nan 8.150 nan 0.000 0.508 643 T N 2.422 116.962 114.554 -0.023 0.000 2.916 643 T HA 0.549 4.899 4.350 0.000 0.000 0.298 643 T C -0.668 173.963 174.700 -0.115 0.000 1.031 643 T CA -0.590 61.438 62.100 -0.120 0.000 0.993 643 T CB 1.326 70.125 68.868 -0.114 0.000 1.045 643 T HN 0.841 nan 8.240 nan 0.000 0.454 644 N N 1.461 120.061 118.700 -0.166 0.000 2.397 644 N HA 0.353 5.093 4.740 0.000 0.000 0.291 644 N C -1.078 174.362 175.510 -0.118 0.000 1.065 644 N CA -0.724 52.266 53.050 -0.101 0.000 0.884 644 N CB 1.334 39.791 38.487 -0.049 0.000 1.551 644 N HN 0.356 nan 8.380 nan 0.000 0.487 645 R N 2.362 122.815 120.500 -0.078 0.000 2.254 645 R HA 0.375 4.715 4.340 0.000 0.000 0.318 645 R C -0.453 175.831 176.300 -0.027 0.000 1.031 645 R CA -0.662 55.404 56.100 -0.058 0.000 0.905 645 R CB 0.612 30.889 30.300 -0.038 0.000 1.050 645 R HN 0.603 nan 8.270 nan 0.000 0.456 646 N N 0.736 119.428 118.700 -0.014 0.000 2.489 646 N HA 0.089 4.829 4.740 0.000 0.000 0.284 646 N C 0.832 176.346 175.510 0.005 0.000 1.158 646 N CA -0.269 52.783 53.050 0.004 0.000 0.965 646 N CB 1.394 39.893 38.487 0.020 0.000 1.195 646 N HN 0.403 nan 8.380 nan 0.000 0.506 647 T N 0.281 114.841 114.554 0.009 0.000 2.668 647 T HA -0.250 4.100 4.350 0.000 0.000 0.265 647 T C 0.881 175.584 174.700 0.005 0.000 1.041 647 T CA 2.008 64.113 62.100 0.008 0.000 1.160 647 T CB -0.429 68.446 68.868 0.011 0.000 0.857 647 T HN 0.743 nan 8.240 nan 0.000 0.455 648 D N 0.156 120.559 120.400 0.006 0.000 2.124 648 D HA 0.262 4.902 4.640 0.000 0.000 0.286 648 D C 1.735 178.033 176.300 -0.004 0.000 1.130 648 D CA 0.578 54.578 54.000 -0.002 0.000 1.031 648 D CB -0.708 40.089 40.800 -0.005 0.000 1.148 648 D HN 0.280 nan 8.370 nan 0.000 0.489 649 G N -1.568 107.226 108.800 -0.010 0.000 3.192 649 G HA2 0.203 4.163 3.960 0.000 0.000 0.239 649 G HA3 0.203 4.163 3.960 0.000 0.000 0.239 649 G C 0.362 175.266 174.900 0.006 0.000 1.084 649 G CA 0.348 45.445 45.100 -0.005 0.000 0.784 649 G HN 0.619 nan 8.290 nan 0.000 0.540 650 S N -0.151 115.553 115.700 0.008 0.000 2.614 650 S HA 0.661 5.131 4.470 0.000 0.000 0.265 650 S C -0.240 174.375 174.600 0.025 0.000 1.303 650 S CA -0.075 58.146 58.200 0.034 0.000 1.000 650 S CB 1.767 64.993 63.200 0.044 0.000 0.935 650 S HN -0.046 nan 8.310 nan 0.000 0.551 651 T N 1.547 116.125 114.554 0.040 0.000 2.933 651 T HA 0.432 4.782 4.350 0.000 0.000 0.305 651 T C -1.785 172.823 174.700 -0.153 0.000 1.092 651 T CA -0.761 61.257 62.100 -0.136 0.000 1.008 651 T CB 1.476 70.144 68.868 -0.334 0.000 1.102 651 T HN 0.662 nan 8.240 nan 0.000 0.469 652 D N 1.974 122.249 120.400 -0.208 0.000 2.232 652 D HA 0.435 5.075 4.640 0.000 0.000 0.242 652 D C -0.820 175.362 176.300 -0.196 0.000 1.093 652 D CA -0.013 53.956 54.000 -0.051 0.000 0.845 652 D CB 1.009 41.827 40.800 0.031 0.000 1.124 652 D HN 0.382 nan 8.370 nan 0.000 0.467 653 Y N 0.260 120.620 120.300 0.100 0.000 2.509 653 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 653 Y C 1.173 177.125 175.900 0.087 0.000 1.038 653 Y CA -0.659 57.492 58.100 0.084 0.000 1.089 653 Y CB 2.015 40.521 38.460 0.076 0.000 1.241 653 Y HN 0.620 nan 8.280 nan 0.000 0.468 654 G N 1.080 110.020 108.800 0.233 0.000 2.795 654 G HA2 -0.266 3.695 3.960 0.000 0.000 0.664 654 G HA3 -0.266 3.695 3.960 0.000 0.000 0.664 654 G C 0.431 175.399 174.900 0.112 0.000 1.381 654 G CA -0.233 44.961 45.100 0.157 0.000 0.853 654 G HN 0.959 nan 8.290 nan 0.000 0.545 655 I N -0.415 120.203 120.570 0.081 0.000 2.657 655 I HA -0.002 4.168 4.170 0.000 0.000 0.261 655 I C 1.753 177.883 176.117 0.022 0.000 1.212 655 I CA 1.386 62.717 61.300 0.050 0.000 1.453 655 I CB -0.173 37.831 38.000 0.007 0.000 1.092 655 I HN 0.392 nan 8.210 nan 0.000 0.452 656 L N 0.234 121.491 121.223 0.056 0.000 3.069 656 L HA 0.208 4.548 4.340 0.000 0.000 0.271 656 L C -0.029 177.009 176.870 0.280 0.000 1.201 656 L CA -0.190 54.700 54.840 0.082 0.000 1.015 656 L CB 0.291 42.368 42.059 0.030 0.000 1.371 656 L HN 0.166 nan 8.230 nan 0.000 0.574 657 Q N 1.392 121.315 119.800 0.205 0.000 2.447 657 Q HA -0.173 4.167 4.340 0.000 0.000 0.348 657 Q C -0.254 175.893 176.000 0.245 0.000 1.421 657 Q CA 0.995 56.921 55.803 0.205 0.000 0.978 657 Q CB -1.545 27.298 28.738 0.174 0.000 1.191 657 Q HN 0.504 nan 8.270 nan 0.000 0.371 658 I N 1.140 121.865 120.570 0.257 0.000 2.416 658 I HA 0.083 4.253 4.170 0.000 0.000 0.288 658 I C 1.337 177.649 176.117 0.325 0.000 1.051 658 I CA -0.096 61.343 61.300 0.231 0.000 1.375 658 I CB 0.620 38.739 38.000 0.198 0.000 1.407 658 I HN 0.208 nan 8.210 nan 0.000 0.516 659 N N 3.955 122.871 118.700 0.360 0.000 2.518 659 N HA -0.024 4.716 4.740 0.000 0.000 0.266 659 N C 0.875 176.618 175.510 0.387 0.000 1.196 659 N CA -0.010 53.262 53.050 0.370 0.000 0.947 659 N CB 1.048 39.759 38.487 0.372 0.000 1.098 659 N HN 0.715 nan 8.380 nan 0.000 0.450 660 S N 2.964 118.853 115.700 0.314 0.000 2.631 660 S HA 0.074 4.544 4.470 0.000 0.000 0.217 660 S C 1.410 176.058 174.600 0.080 0.000 0.958 660 S CA -0.204 58.140 58.200 0.239 0.000 0.920 660 S CB 0.199 63.598 63.200 0.331 0.000 0.776 660 S HN 0.540 nan 8.310 nan 0.000 0.517 661 R N -0.189 120.331 120.500 0.033 0.000 2.206 661 R HA 0.257 4.597 4.340 0.000 0.000 0.198 661 R C 0.502 176.541 176.300 -0.435 0.000 0.986 661 R CA 0.670 56.644 56.100 -0.209 0.000 1.029 661 R CB -0.212 29.953 30.300 -0.226 0.000 0.966 661 R HN 0.620 nan 8.270 nan 0.000 0.487 662 W N -2.118 119.066 121.300 -0.194 0.000 3.471 662 W HA 0.131 4.791 4.660 0.000 0.000 0.230 662 W C 1.273 177.369 176.519 -0.705 0.000 1.105 662 W CA -0.456 56.555 57.345 -0.556 0.000 1.631 662 W CB -0.230 28.700 29.460 -0.883 0.000 0.848 662 W HN -0.033 nan 8.180 nan 0.000 0.766 663 W N 0.043 121.483 121.300 0.233 0.000 2.907 663 W HA 0.275 4.935 4.660 0.000 0.000 0.271 663 W C 0.763 177.331 176.519 0.083 0.000 1.253 663 W CA -0.064 57.363 57.345 0.136 0.000 1.501 663 W CB -0.382 29.141 29.460 0.104 0.000 1.047 663 W HN -0.292 nan 8.180 nan 0.000 0.610 664 c N -0.524 118.212 118.600 0.226 0.000 3.171 664 c HA 0.680 5.250 4.570 0.000 0.000 0.308 664 c C -0.633 173.477 174.090 0.035 0.000 1.334 664 c CA -1.360 55.034 56.329 0.109 0.000 1.473 664 c CB 1.091 43.647 42.510 0.076 0.000 1.866 664 c HN 0.151 nan 8.230 nan 0.000 0.465 665 N N 0.923 119.614 118.700 -0.015 0.000 2.425 665 N HA 0.482 5.222 4.740 0.000 0.000 0.268 665 N C -0.103 175.366 175.510 -0.069 0.000 0.991 665 N CA -0.088 52.943 53.050 -0.032 0.000 0.931 665 N CB 1.095 39.565 38.487 -0.029 0.000 1.130 665 N HN 0.867 nan 8.380 nan 0.000 0.493 666 D N 2.147 122.524 120.400 -0.039 0.000 2.513 666 D HA 0.198 4.838 4.640 0.000 0.000 0.222 666 D C 1.111 177.414 176.300 0.005 0.000 1.210 666 D CA 0.099 54.076 54.000 -0.038 0.000 0.825 666 D CB -0.446 40.387 40.800 0.056 0.000 1.037 666 D HN 0.702 nan 8.370 nan 0.000 0.506 667 G N 2.211 111.007 108.800 -0.007 0.000 2.238 667 G HA2 -0.400 3.560 3.960 0.000 0.000 0.270 667 G HA3 -0.400 3.560 3.960 0.000 0.000 0.270 667 G C 0.859 175.761 174.900 0.003 0.000 0.977 667 G CA 0.705 45.803 45.100 -0.005 0.000 0.639 667 G HN 0.638 nan 8.290 nan 0.000 0.544 668 R N -0.513 119.998 120.500 0.018 0.000 2.668 668 R HA 0.423 4.763 4.340 0.000 0.000 0.435 668 R C -0.648 175.659 176.300 0.013 0.000 1.059 668 R CA -0.033 56.077 56.100 0.017 0.000 1.073 668 R CB 0.128 30.446 30.300 0.030 0.000 1.401 668 R HN 0.180 nan 8.270 nan 0.000 0.590 669 T N 3.240 117.793 114.554 -0.002 0.000 2.824 669 T HA 0.433 4.783 4.350 0.000 0.000 0.282 669 T C -2.667 172.000 174.700 -0.055 0.000 0.993 669 T CA -1.461 60.627 62.100 -0.020 0.000 0.967 669 T CB 2.359 71.219 68.868 -0.013 0.000 0.960 669 T HN 0.127 nan 8.240 nan 0.000 0.441 670 P HA 0.383 nan 4.420 nan 0.000 0.287 670 P C 0.734 177.952 177.300 -0.137 0.000 1.281 670 P CA -0.029 63.021 63.100 -0.084 0.000 0.781 670 P CB 0.971 32.632 31.700 -0.066 0.000 0.903 671 G N 2.174 110.885 108.800 -0.149 0.000 2.143 671 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 671 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 671 G C 0.406 175.127 174.900 -0.300 0.000 0.981 671 G CA 0.037 45.007 45.100 -0.217 0.000 0.665 671 G HN 0.606 nan 8.290 nan 0.000 0.528 672 S N -0.945 114.617 115.700 -0.229 0.000 2.559 672 S HA 0.326 4.796 4.470 0.000 0.000 0.282 672 S C 1.455 175.915 174.600 -0.234 0.000 1.336 672 S CA 0.594 58.655 58.200 -0.233 0.000 1.037 672 S CB 1.256 64.380 63.200 -0.126 0.000 0.853 672 S HN 0.513 nan 8.310 nan 0.000 0.523 673 R N 0.820 121.181 120.500 -0.232 0.000 2.507 673 R HA 0.147 4.487 4.340 0.000 0.000 0.230 673 R C -0.157 176.093 176.300 -0.083 0.000 0.897 673 R CA -0.035 55.969 56.100 -0.161 0.000 1.006 673 R CB 0.059 30.261 30.300 -0.163 0.000 1.341 673 R HN 0.726 nan 8.270 nan 0.000 0.604 674 N N 1.460 120.120 118.700 -0.065 0.000 2.688 674 N HA -0.175 4.565 4.740 0.000 0.000 0.258 674 N C 0.174 175.697 175.510 0.022 0.000 1.016 674 N CA 0.130 53.178 53.050 -0.002 0.000 0.747 674 N CB -0.788 37.695 38.487 -0.005 0.000 0.895 674 N HN 0.096 nan 8.380 nan 0.000 0.543 675 L N -0.790 120.436 121.223 0.005 0.000 2.191 675 L HA -0.055 4.285 4.340 0.000 0.000 0.212 675 L C 2.217 179.186 176.870 0.164 0.000 1.103 675 L CA 1.238 56.104 54.840 0.043 0.000 0.769 675 L CB -0.577 41.420 42.059 -0.103 0.000 0.908 675 L HN 0.634 nan 8.230 nan 0.000 0.438 676 c N -0.407 118.328 118.600 0.225 0.000 2.626 676 c HA 0.149 4.719 4.570 0.000 0.000 0.266 676 c C 0.934 175.091 174.090 0.112 0.000 1.317 676 c CA -0.512 55.938 56.329 0.201 0.000 1.716 676 c CB -2.038 40.614 42.510 0.237 0.000 1.819 676 c HN 0.692 nan 8.230 nan 0.000 0.578 677 N N 0.344 119.094 118.700 0.083 0.000 2.688 677 N HA -0.207 4.533 4.740 0.000 0.000 0.258 677 N C -0.922 174.611 175.510 0.040 0.000 1.016 677 N CA 0.408 53.486 53.050 0.048 0.000 0.747 677 N CB -0.891 37.620 38.487 0.041 0.000 0.895 677 N HN 0.510 nan 8.380 nan 0.000 0.543 678 I N -0.882 119.711 120.570 0.038 0.000 2.913 678 I HA 0.500 4.670 4.170 0.000 0.000 0.302 678 I C -2.505 173.609 176.117 -0.004 0.000 1.246 678 I CA -2.279 59.033 61.300 0.021 0.000 1.010 678 I CB 2.234 40.255 38.000 0.035 0.000 1.259 678 I HN -0.192 nan 8.210 nan 0.000 0.434 679 P HA 0.215 nan 4.420 nan 0.000 0.278 679 P C 0.170 177.395 177.300 -0.124 0.000 1.238 679 P CA -0.292 62.767 63.100 -0.067 0.000 0.794 679 P CB 0.658 32.323 31.700 -0.059 0.000 0.955 680 c N 0.498 118.955 118.600 -0.239 0.000 2.432 680 c HA -0.111 4.459 4.570 0.000 0.000 0.282 680 c C 2.653 176.470 174.090 -0.456 0.000 1.388 680 c CA 1.658 57.698 56.329 -0.481 0.000 1.777 680 c CB -1.749 40.139 42.510 -1.036 0.000 1.882 680 c HN 0.689 nan 8.230 nan 0.000 0.520 681 S N 1.732 117.263 115.700 -0.282 0.000 2.399 681 S HA -0.087 4.383 4.470 0.000 0.000 0.231 681 S C 1.865 176.423 174.600 -0.069 0.000 1.022 681 S CA 1.324 59.437 58.200 -0.144 0.000 0.983 681 S CB -0.427 62.725 63.200 -0.080 0.000 0.803 681 S HN 0.622 nan 8.310 nan 0.000 0.480 682 A N 1.167 123.950 122.820 -0.062 0.000 2.168 682 A HA 0.376 4.696 4.320 0.000 0.000 0.215 682 A C 1.920 179.503 177.584 -0.003 0.000 1.152 682 A CA 0.511 52.535 52.037 -0.021 0.000 0.716 682 A CB -0.583 18.408 19.000 -0.015 0.000 0.794 682 A HN 0.577 nan 8.150 nan 0.000 0.465 683 L N -0.771 120.447 121.223 -0.008 0.000 2.629 683 L HA 0.201 4.541 4.340 0.000 0.000 0.230 683 L C 1.121 178.038 176.870 0.078 0.000 1.151 683 L CA 0.078 54.942 54.840 0.039 0.000 0.924 683 L CB 0.001 42.100 42.059 0.068 0.000 1.137 683 L HN 0.342 nan 8.230 nan 0.000 0.457 684 L N -1.975 119.287 121.223 0.065 0.000 2.817 684 L HA 0.176 4.516 4.340 0.000 0.000 0.248 684 L C 1.369 178.281 176.870 0.070 0.000 1.133 684 L CA -0.082 54.814 54.840 0.093 0.000 0.935 684 L CB 0.541 42.665 42.059 0.109 0.000 1.266 684 L HN 0.117 nan 8.230 nan 0.000 0.535 685 S N -0.567 115.163 115.700 0.050 0.000 2.572 685 S HA -0.011 4.459 4.470 0.000 0.000 0.267 685 S C 1.385 176.020 174.600 0.058 0.000 1.361 685 S CA -0.024 58.202 58.200 0.042 0.000 1.009 685 S CB 1.183 64.401 63.200 0.030 0.000 0.888 685 S HN 0.183 nan 8.310 nan 0.000 0.553 686 S N 0.996 116.721 115.700 0.042 0.000 2.522 686 S HA 0.048 4.518 4.470 0.000 0.000 0.227 686 S C 0.162 174.807 174.600 0.075 0.000 0.986 686 S CA 0.365 58.588 58.200 0.038 0.000 0.929 686 S CB -0.314 62.870 63.200 -0.028 0.000 0.769 686 S HN 0.815 nan 8.310 nan 0.000 0.529 687 D N 1.363 121.799 120.400 0.059 0.000 2.317 687 D HA 0.182 4.822 4.640 0.000 0.000 0.234 687 D C 1.037 177.350 176.300 0.022 0.000 1.112 687 D CA -0.402 53.635 54.000 0.061 0.000 0.840 687 D CB 0.505 41.338 40.800 0.054 0.000 1.078 687 D HN 0.263 nan 8.370 nan 0.000 0.486 688 I N 0.773 121.309 120.570 -0.058 0.000 3.646 688 I HA 0.023 4.193 4.170 0.000 0.000 0.301 688 I C 1.007 176.972 176.117 -0.254 0.000 1.276 688 I CA -0.155 61.032 61.300 -0.189 0.000 1.254 688 I CB -0.375 37.421 38.000 -0.340 0.000 1.020 688 I HN 0.168 nan 8.210 nan 0.000 0.473 689 T N 2.206 116.696 114.554 -0.108 0.000 2.580 689 T HA -0.253 4.097 4.350 0.000 0.000 0.265 689 T C 2.188 176.885 174.700 -0.004 0.000 1.063 689 T CA 2.342 64.474 62.100 0.052 0.000 1.170 689 T CB -0.354 68.598 68.868 0.139 0.000 0.863 689 T HN 0.642 nan 8.240 nan 0.000 0.418 690 A N 0.996 123.814 122.820 -0.003 0.000 1.940 690 A HA -0.114 4.206 4.320 0.000 0.000 0.219 690 A C 2.639 180.212 177.584 -0.019 0.000 1.176 690 A CA 2.087 54.122 52.037 -0.003 0.000 0.631 690 A CB -0.943 18.062 19.000 0.008 0.000 0.814 690 A HN 0.430 nan 8.150 nan 0.000 0.446 691 S N -0.778 114.897 115.700 -0.040 0.000 2.383 691 S HA -0.104 4.366 4.470 0.000 0.000 0.227 691 S C 1.885 176.424 174.600 -0.102 0.000 1.026 691 S CA 1.391 59.564 58.200 -0.045 0.000 0.981 691 S CB -0.308 62.861 63.200 -0.053 0.000 0.818 691 S HN 0.360 nan 8.310 nan 0.000 0.472 692 V N 2.358 122.170 119.914 -0.170 0.000 2.379 692 V HA -0.152 3.968 4.120 0.000 0.000 0.245 692 V C 1.869 177.830 176.094 -0.222 0.000 1.044 692 V CA 1.513 63.659 62.300 -0.258 0.000 1.036 692 V CB -0.849 30.811 31.823 -0.272 0.000 0.664 692 V HN 0.508 nan 8.190 nan 0.000 0.453 693 N N -0.751 117.875 118.700 -0.123 0.000 2.104 693 N HA -0.238 4.502 4.740 0.000 0.000 0.190 693 N C 1.923 177.395 175.510 -0.063 0.000 1.024 693 N CA 1.628 54.624 53.050 -0.091 0.000 0.853 693 N CB -0.263 38.205 38.487 -0.032 0.000 1.008 693 N HN 0.500 nan 8.380 nan 0.000 0.424 694 c N 0.835 119.416 118.600 -0.032 0.000 2.466 694 c HA 0.114 4.684 4.570 0.000 0.000 0.278 694 c C 2.910 176.966 174.090 -0.057 0.000 1.288 694 c CA 0.793 57.123 56.329 0.002 0.000 1.722 694 c CB -1.119 41.419 42.510 0.047 0.000 2.017 694 c HN 0.465 nan 8.230 nan 0.000 0.488 695 A N 0.308 123.105 122.820 -0.037 0.000 1.940 695 A HA -0.198 4.122 4.320 0.000 0.000 0.219 695 A C 2.199 179.808 177.584 0.042 0.000 1.176 695 A CA 1.849 53.946 52.037 0.099 0.000 0.631 695 A CB -0.581 18.423 19.000 0.007 0.000 0.814 695 A HN 0.755 nan 8.150 nan 0.000 0.446 696 K N -0.498 119.806 120.400 -0.160 0.000 2.097 696 K HA -0.154 4.166 4.320 0.000 0.000 0.206 696 K C 2.198 178.873 176.600 0.125 0.000 1.049 696 K CA 1.602 57.804 56.287 -0.142 0.000 0.933 696 K CB -0.121 32.097 32.500 -0.470 0.000 0.717 696 K HN 0.516 nan 8.250 nan 0.000 0.442 697 K N 1.224 121.652 120.400 0.047 0.000 2.057 697 K HA -0.080 4.240 4.320 0.000 0.000 0.206 697 K C 2.018 178.625 176.600 0.011 0.000 1.050 697 K CA 0.976 57.318 56.287 0.090 0.000 0.935 697 K CB 0.016 32.597 32.500 0.134 0.000 0.715 697 K HN 0.038 nan 8.250 nan 0.000 0.439 698 I N 0.484 120.904 120.570 -0.249 0.000 2.127 698 I HA -0.262 3.908 4.170 0.000 0.000 0.241 698 I C 2.305 178.290 176.117 -0.220 0.000 1.075 698 I CA 1.034 61.967 61.300 -0.610 0.000 1.334 698 I CB -0.275 37.047 38.000 -1.132 0.000 1.040 698 I HN 0.062 nan 8.210 nan 0.000 0.405 699 V N 0.013 119.961 119.914 0.057 0.000 2.913 699 V HA -0.186 3.934 4.120 0.000 0.000 0.260 699 V C 2.196 178.401 176.094 0.185 0.000 1.098 699 V CA 1.796 64.206 62.300 0.183 0.000 1.121 699 V CB -0.108 31.980 31.823 0.442 0.000 0.714 699 V HN 0.354 nan 8.190 nan 0.000 0.487 700 S N -0.183 115.625 115.700 0.181 0.000 2.603 700 S HA -0.041 4.429 4.470 0.000 0.000 0.229 700 S C 0.649 175.305 174.600 0.092 0.000 0.972 700 S CA 0.557 58.841 58.200 0.140 0.000 0.935 700 S CB -0.381 62.908 63.200 0.150 0.000 0.769 700 S HN 0.859 nan 8.310 nan 0.000 0.536 701 D N -0.131 120.315 120.400 0.076 0.000 2.383 701 D HA 0.427 5.067 4.640 0.000 0.000 0.248 701 D C 1.584 177.912 176.300 0.047 0.000 1.170 701 D CA 0.237 54.271 54.000 0.056 0.000 0.977 701 D CB 0.527 41.355 40.800 0.047 0.000 1.120 701 D HN -0.011 nan 8.370 nan 0.000 0.481 702 G N 0.688 109.506 108.800 0.032 0.000 2.440 702 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 702 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 702 G C 0.983 175.908 174.900 0.042 0.000 1.154 702 G CA 1.117 46.236 45.100 0.032 0.000 0.767 702 G HN 0.727 nan 8.290 nan 0.000 0.552 703 N N 0.977 119.693 118.700 0.027 0.000 2.421 703 N HA 0.305 5.045 4.740 0.000 0.000 0.201 703 N C 1.494 177.032 175.510 0.046 0.000 1.198 703 N CA 0.675 53.748 53.050 0.038 0.000 0.838 703 N CB -0.159 38.336 38.487 0.013 0.000 1.011 703 N HN 0.440 nan 8.380 nan 0.000 0.463 704 G N 1.848 110.689 108.800 0.068 0.000 2.672 704 G HA2 -0.436 3.524 3.960 0.000 0.000 0.356 704 G HA3 -0.436 3.524 3.960 0.000 0.000 0.356 704 G C 0.944 175.763 174.900 -0.135 0.000 1.312 704 G CA 0.993 46.144 45.100 0.084 0.000 0.980 704 G HN 0.354 nan 8.290 nan 0.000 0.540 705 M N 1.414 120.726 119.600 -0.480 0.000 2.557 705 M HA -0.005 4.475 4.480 0.000 0.000 0.259 705 M C 2.103 178.206 176.300 -0.328 0.000 1.086 705 M CA 0.742 55.573 55.300 -0.782 0.000 1.096 705 M CB -0.375 30.869 32.600 -2.260 0.000 1.424 705 M HN 0.445 nan 8.290 nan 0.000 0.488 706 N N 1.042 119.725 118.700 -0.029 0.000 2.513 706 N HA -0.111 4.629 4.740 0.000 0.000 0.187 706 N C 1.529 177.094 175.510 0.092 0.000 1.056 706 N CA 1.168 54.365 53.050 0.246 0.000 0.907 706 N CB -0.101 38.509 38.487 0.206 0.000 0.954 706 N HN 0.363 nan 8.380 nan 0.000 0.445 707 A N -0.059 122.696 122.820 -0.108 0.000 2.067 707 A HA -0.096 4.224 4.320 0.000 0.000 0.219 707 A C 0.650 178.025 177.584 -0.347 0.000 1.158 707 A CA 0.448 52.291 52.037 -0.322 0.000 0.661 707 A CB -0.174 18.421 19.000 -0.674 0.000 0.801 707 A HN 0.282 nan 8.150 nan 0.000 0.452 708 W N 0.613 121.888 121.300 -0.040 0.000 2.288 708 W HA 0.377 5.037 4.660 0.000 0.000 0.325 708 W C 0.655 177.245 176.519 0.117 0.000 1.019 708 W CA -0.932 56.423 57.345 0.017 0.000 1.403 708 W CB 0.799 30.237 29.460 -0.037 0.000 1.226 708 W HN 0.012 nan 8.180 nan 0.000 0.391 709 V N 3.618 123.665 119.914 0.221 0.000 2.278 709 V HA -0.382 3.738 4.120 0.000 0.000 0.251 709 V C 2.385 178.567 176.094 0.146 0.000 1.062 709 V CA 2.795 65.188 62.300 0.155 0.000 1.038 709 V CB -1.213 30.667 31.823 0.095 0.000 0.646 709 V HN 0.658 nan 8.190 nan 0.000 0.447 710 A N -0.995 121.929 122.820 0.173 0.000 1.940 710 A HA -0.301 4.019 4.320 0.000 0.000 0.219 710 A C 1.949 179.575 177.584 0.070 0.000 1.176 710 A CA 2.143 54.247 52.037 0.112 0.000 0.631 710 A CB -0.929 18.168 19.000 0.162 0.000 0.814 710 A HN 0.779 nan 8.150 nan 0.000 0.446 711 W N 0.711 122.011 121.300 -0.000 0.000 2.381 711 W HA -0.145 4.515 4.660 0.000 0.000 0.301 711 W C 2.362 178.835 176.519 -0.077 0.000 1.205 711 W CA 1.837 59.139 57.345 -0.071 0.000 1.285 711 W CB -0.151 29.258 29.460 -0.084 0.000 1.133 711 W HN 0.221 nan 8.180 nan 0.000 0.521 712 R N 0.151 120.649 120.500 -0.003 0.000 2.080 712 R HA -0.200 4.140 4.340 0.000 0.000 0.236 712 R C 1.875 177.980 176.300 -0.325 0.000 1.137 712 R CA 2.149 58.111 56.100 -0.231 0.000 0.943 712 R CB -1.227 29.092 30.300 0.031 0.000 0.846 712 R HN 0.431 nan 8.270 nan 0.000 0.431 713 N N -0.067 118.509 118.700 -0.207 0.000 2.244 713 N HA -0.108 4.632 4.740 0.000 0.000 0.183 713 N C 1.518 176.836 175.510 -0.320 0.000 1.016 713 N CA 0.802 53.723 53.050 -0.214 0.000 0.866 713 N CB 0.059 38.463 38.487 -0.137 0.000 0.980 713 N HN 0.160 nan 8.380 nan 0.000 0.430 714 R N -1.307 118.922 120.500 -0.452 0.000 2.469 714 R HA 0.293 4.633 4.340 0.000 0.000 0.250 714 R C 0.899 176.852 176.300 -0.579 0.000 0.909 714 R CA 0.000 55.718 56.100 -0.637 0.000 1.050 714 R CB 0.544 30.124 30.300 -1.201 0.000 1.256 714 R HN 0.205 nan 8.270 nan 0.000 0.550 715 c N 0.183 118.427 118.600 -0.593 0.000 2.378 715 c HA 0.194 4.764 4.570 0.000 0.000 0.389 715 c C 0.917 174.623 174.090 -0.640 0.000 1.394 715 c CA -0.516 55.513 56.329 -0.501 0.000 2.275 715 c CB 0.016 42.267 42.510 -0.431 0.000 2.567 715 c HN 0.258 nan 8.230 nan 0.000 0.556 716 K N 1.217 120.893 120.400 -1.207 0.000 2.504 716 K HA 0.264 4.584 4.320 0.000 0.000 0.278 716 K C 1.230 177.573 176.600 -0.429 0.000 1.025 716 K CA 1.324 56.986 56.287 -1.042 0.000 1.093 716 K CB -0.220 31.512 32.500 -1.279 0.000 0.873 716 K HN 0.669 nan 8.250 nan 0.000 0.483 717 G N 2.388 111.060 108.800 -0.213 0.000 2.284 717 G HA2 -0.347 3.613 3.960 0.000 0.000 0.247 717 G HA3 -0.347 3.613 3.960 0.000 0.000 0.247 717 G C 0.300 175.157 174.900 -0.072 0.000 1.012 717 G CA 0.624 45.659 45.100 -0.108 0.000 0.618 717 G HN 0.887 nan 8.290 nan 0.000 0.521 718 T N -1.255 113.245 114.554 -0.091 0.000 2.788 718 T HA 0.470 4.820 4.350 0.000 0.000 0.287 718 T C 0.095 174.812 174.700 0.027 0.000 1.007 718 T CA 0.516 62.597 62.100 -0.032 0.000 1.005 718 T CB 1.672 70.524 68.868 -0.026 0.000 1.012 718 T HN 0.214 nan 8.240 nan 0.000 0.530 719 D N 1.240 121.668 120.400 0.045 0.000 2.551 719 D HA 0.144 4.784 4.640 0.000 0.000 0.223 719 D C 1.515 177.891 176.300 0.127 0.000 1.144 719 D CA -0.414 53.627 54.000 0.068 0.000 1.025 719 D CB -0.424 40.399 40.800 0.038 0.000 1.085 719 D HN 0.520 nan 8.370 nan 0.000 0.506 720 V N 1.244 121.270 119.914 0.187 0.000 3.186 720 V HA -0.197 3.923 4.120 0.000 0.000 0.270 720 V C 1.915 178.195 176.094 0.310 0.000 1.149 720 V CA 1.284 63.785 62.300 0.335 0.000 1.160 720 V CB -0.890 31.110 31.823 0.295 0.000 0.758 720 V HN 0.482 nan 8.190 nan 0.000 0.516 721 Q N 0.824 120.735 119.800 0.184 0.000 2.226 721 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 721 Q C 2.213 178.284 176.000 0.118 0.000 0.975 721 Q CA 1.631 57.522 55.803 0.145 0.000 0.866 721 Q CB -0.334 28.461 28.738 0.094 0.000 0.915 721 Q HN 0.772 nan 8.270 nan 0.000 0.440 722 A N -0.456 122.402 122.820 0.065 0.000 2.070 722 A HA -0.167 4.153 4.320 0.000 0.000 0.220 722 A C 1.307 178.833 177.584 -0.098 0.000 1.159 722 A CA 0.854 52.857 52.037 -0.056 0.000 0.656 722 A CB -0.913 17.993 19.000 -0.156 0.000 0.800 722 A HN 0.652 nan 8.150 nan 0.000 0.453 723 W N 0.185 121.535 121.300 0.084 0.000 2.525 723 W HA 0.025 4.685 4.660 -0.000 0.000 0.259 723 W C 1.704 178.266 176.519 0.072 0.000 1.253 723 W CA 1.041 58.444 57.345 0.098 0.000 1.262 723 W CB -0.052 29.488 29.460 0.133 0.000 1.122 723 W HN 0.511 nan 8.180 nan 0.000 0.607 724 I N -1.616 119.095 120.570 0.235 0.000 4.025 724 I HA 0.356 4.526 4.170 0.000 0.000 0.336 724 I C 0.911 177.079 176.117 0.084 0.000 1.390 724 I CA -0.627 60.764 61.300 0.151 0.000 1.099 724 I CB -0.279 37.803 38.000 0.137 0.000 1.049 724 I HN -0.364 nan 8.210 nan 0.000 0.394 725 R N 2.286 122.819 120.500 0.055 0.000 2.484 725 R HA 0.371 4.711 4.340 0.000 0.000 0.293 725 R C 1.194 177.500 176.300 0.009 0.000 1.023 725 R CA 1.525 57.635 56.100 0.016 0.000 1.037 725 R CB 0.242 30.528 30.300 -0.023 0.000 0.951 725 R HN 0.563 nan 8.270 nan 0.000 0.418 726 G N 2.552 111.359 108.800 0.011 0.000 2.195 726 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 726 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 726 G C -0.107 174.802 174.900 0.016 0.000 0.984 726 G CA 0.058 45.163 45.100 0.008 0.000 0.633 726 G HN 0.694 nan 8.290 nan 0.000 0.525 727 c N 1.489 120.105 118.600 0.026 0.000 2.369 727 c HA 0.630 5.200 4.570 0.000 0.000 0.358 727 c C 1.101 175.205 174.090 0.024 0.000 1.274 727 c CA -0.682 55.663 56.329 0.027 0.000 1.935 727 c CB 0.633 43.165 42.510 0.036 0.000 2.431 727 c HN 0.424 nan 8.230 nan 0.000 0.545 728 R N 3.401 123.913 120.500 0.020 0.000 2.870 728 R HA 0.426 4.766 4.340 0.000 0.000 0.254 728 R C -0.117 176.194 176.300 0.019 0.000 1.392 728 R CA 0.074 56.185 56.100 0.018 0.000 1.322 728 R CB 0.011 30.319 30.300 0.013 0.000 1.205 728 R HN 0.751 nan 8.270 nan 0.000 0.597 729 L N 0.000 121.236 121.223 0.022 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 0.022 0.000 0.813 729 L CB 0.000 42.074 42.059 0.026 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502