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 3d9a_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 0.000 176.610 176.600 0.017 0.000 0.988 601 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 601 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 602 V N 3.916 123.829 119.914 -0.001 0.000 2.333 602 V HA 0.408 4.528 4.120 -0.000 0.000 0.274 602 V C -0.468 175.670 176.094 0.073 0.000 1.028 602 V CA -0.516 61.843 62.300 0.099 0.000 0.851 602 V CB 0.059 31.934 31.823 0.086 0.000 1.000 602 V HN 0.597 nan 8.190 nan 0.000 0.456 603 F N 2.585 122.572 119.950 0.062 0.000 2.410 603 F HA 0.535 5.059 4.527 -0.005 0.000 0.334 603 F C 1.382 177.172 175.800 -0.016 0.000 1.134 603 F CA 0.506 58.496 58.000 -0.018 0.000 1.227 603 F CB 0.729 39.658 39.000 -0.117 0.000 1.194 603 F HN 0.562 nan 8.300 nan 0.000 0.571 604 G N 1.800 110.672 108.800 0.120 0.000 2.569 604 G HA2 0.153 4.113 3.960 -0.000 0.000 0.249 604 G HA3 0.153 4.113 3.960 -0.000 0.000 0.249 604 G C 0.845 175.652 174.900 -0.154 0.000 1.216 604 G CA -0.541 44.589 45.100 0.049 0.000 0.845 604 G HN 0.800 nan 8.290 nan 0.000 0.568 605 R N 0.136 120.521 120.500 -0.191 0.000 2.080 605 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 605 R C 2.349 178.523 176.300 -0.211 0.000 1.137 605 R CA 2.164 58.035 56.100 -0.383 0.000 0.943 605 R CB -0.651 29.692 30.300 0.072 0.000 0.846 605 R HN 0.545 nan 8.270 nan 0.000 0.431 606 c N 0.633 119.196 118.600 -0.061 0.000 2.435 606 c HA -0.008 4.562 4.570 -0.000 0.000 0.279 606 c C 2.515 176.592 174.090 -0.022 0.000 1.321 606 c CA 0.597 56.911 56.329 -0.025 0.000 1.752 606 c CB -0.754 41.760 42.510 0.006 0.000 1.959 606 c HN 0.650 nan 8.230 nan 0.000 0.500 607 E N 0.683 120.885 120.200 0.004 0.000 2.058 607 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 607 E C 2.036 178.691 176.600 0.092 0.000 0.997 607 E CA 1.220 57.673 56.400 0.088 0.000 0.801 607 E CB -0.168 29.622 29.700 0.149 0.000 0.746 607 E HN 0.520 nan 8.360 nan 0.000 0.450 608 L N 0.710 121.892 121.223 -0.068 0.000 2.056 608 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 608 L C 2.269 178.975 176.870 -0.273 0.000 1.078 608 L CA 2.026 56.622 54.840 -0.406 0.000 0.749 608 L CB -0.687 40.945 42.059 -0.712 0.000 0.901 608 L HN 0.164 nan 8.230 nan 0.000 0.433 609 A N -0.280 122.436 122.820 -0.174 0.000 1.883 609 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 609 A C 2.463 180.021 177.584 -0.044 0.000 1.186 609 A CA 2.105 54.096 52.037 -0.077 0.000 0.624 609 A CB -1.257 17.734 19.000 -0.016 0.000 0.822 609 A HN 0.577 nan 8.150 nan 0.000 0.444 610 A N -0.320 122.485 122.820 -0.024 0.000 1.902 610 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 610 A C 2.524 180.115 177.584 0.012 0.000 1.181 610 A CA 2.185 54.225 52.037 0.005 0.000 0.623 610 A CB -1.040 17.974 19.000 0.023 0.000 0.818 610 A HN 1.098 nan 8.150 nan 0.000 0.443 611 A N -0.613 122.209 122.820 0.003 0.000 1.902 611 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 611 A C 2.263 179.855 177.584 0.014 0.000 1.181 611 A CA 1.797 53.858 52.037 0.039 0.000 0.623 611 A CB -0.537 18.458 19.000 -0.009 0.000 0.818 611 A HN 0.525 nan 8.150 nan 0.000 0.443 612 M N -0.966 118.562 119.600 -0.120 0.000 2.159 612 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 612 M C 2.255 178.513 176.300 -0.069 0.000 1.063 612 M CA 1.891 57.102 55.300 -0.148 0.000 1.110 612 M CB -0.259 32.227 32.600 -0.189 0.000 1.374 612 M HN 0.473 nan 8.290 nan 0.000 0.411 613 K N 0.514 120.899 120.400 -0.026 0.000 2.057 613 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 613 K C 2.122 178.718 176.600 -0.005 0.000 1.050 613 K CA 1.335 57.619 56.287 -0.005 0.000 0.935 613 K CB -0.071 32.436 32.500 0.012 0.000 0.715 613 K HN 0.151 nan 8.250 nan 0.000 0.439 614 R N -0.320 120.186 120.500 0.010 0.000 2.120 614 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 614 R C 0.931 177.168 176.300 -0.106 0.000 1.123 614 R CA 1.645 57.728 56.100 -0.029 0.000 0.975 614 R CB -0.122 30.172 30.300 -0.010 0.000 0.866 614 R HN 0.341 nan 8.270 nan 0.000 0.446 615 H N -1.346 117.658 119.070 -0.110 0.000 2.555 615 H HA 0.222 4.780 4.556 0.003 0.000 0.283 615 H C 0.656 175.872 175.328 -0.187 0.000 1.037 615 H CA 0.712 56.670 56.048 -0.149 0.000 1.169 615 H CB 0.707 30.356 29.762 -0.188 0.000 1.375 615 H HN 0.517 nan 8.280 nan 0.000 0.582 616 G N 0.424 109.185 108.800 -0.064 0.000 2.160 616 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 616 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 616 G C 0.862 175.702 174.900 -0.099 0.000 1.022 616 G CA 0.456 45.520 45.100 -0.061 0.000 0.741 616 G HN 0.477 nan 8.290 nan 0.000 0.508 617 L N -0.419 120.696 121.223 -0.179 0.000 2.375 617 L HA 0.191 4.531 4.340 -0.000 0.000 0.215 617 L C 1.289 178.159 176.870 0.001 0.000 1.108 617 L CA 0.165 54.808 54.840 -0.328 0.000 0.830 617 L CB 0.076 41.679 42.059 -0.761 0.000 0.959 617 L HN 0.229 nan 8.230 nan 0.000 0.457 618 D N 1.133 121.576 120.400 0.072 0.000 2.389 618 D HA -0.057 4.583 4.640 -0.000 0.000 0.263 618 D C 0.553 176.966 176.300 0.188 0.000 1.255 618 D CA 0.521 54.616 54.000 0.158 0.000 0.914 618 D CB 0.094 40.956 40.800 0.103 0.000 1.116 618 D HN 0.069 nan 8.370 nan 0.000 0.502 619 N N 2.684 121.539 118.700 0.258 0.000 2.818 619 N HA -0.284 4.456 4.740 -0.000 0.000 0.250 619 N C -1.232 174.413 175.510 0.225 0.000 1.108 619 N CA 0.277 53.452 53.050 0.208 0.000 0.745 619 N CB -2.013 36.544 38.487 0.117 0.000 1.104 619 N HN 0.481 nan 8.380 nan 0.000 0.557 620 Y N 2.058 122.482 120.300 0.207 0.000 2.537 620 Y HA 0.252 4.802 4.550 0.001 0.000 0.339 620 Y C 0.832 176.902 175.900 0.284 0.000 1.066 620 Y CA 0.023 58.233 58.100 0.183 0.000 1.357 620 Y CB 0.410 38.930 38.460 0.099 0.000 1.175 620 Y HN 0.139 nan 8.280 nan 0.000 0.525 621 R N 4.283 124.614 120.500 -0.282 0.000 3.502 621 R HA -0.224 4.116 4.340 -0.000 0.000 0.266 621 R C 1.044 177.330 176.300 -0.023 0.000 1.077 621 R CA 0.998 57.008 56.100 -0.150 0.000 0.718 621 R CB -2.233 27.994 30.300 -0.121 0.000 1.120 621 R HN 1.411 nan 8.270 nan 0.000 0.457 622 G N -1.879 106.910 108.800 -0.018 0.000 2.199 622 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.254 622 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.254 622 G C -0.162 174.676 174.900 -0.103 0.000 0.982 622 G CA 0.389 45.430 45.100 -0.098 0.000 0.632 622 G HN 0.376 nan 8.290 nan 0.000 0.529 623 Y N 2.630 123.018 120.300 0.146 0.000 2.383 623 Y HA 0.515 5.067 4.550 0.003 0.000 0.344 623 Y C 1.299 177.327 175.900 0.212 0.000 0.986 623 Y CA -0.162 58.017 58.100 0.131 0.000 1.175 623 Y CB 1.143 39.640 38.460 0.062 0.000 1.152 623 Y HN 0.377 nan 8.280 nan 0.000 0.511 624 S N 2.728 118.591 115.700 0.271 0.000 2.584 624 S HA -0.006 4.464 4.470 -0.000 0.000 0.270 624 S C 1.161 175.949 174.600 0.313 0.000 1.346 624 S CA -0.776 57.571 58.200 0.244 0.000 1.018 624 S CB 0.771 64.073 63.200 0.170 0.000 0.899 624 S HN 0.774 nan 8.310 nan 0.000 0.542 625 L N 2.800 124.199 121.223 0.293 0.000 2.043 625 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 625 L C 2.419 179.462 176.870 0.287 0.000 1.075 625 L CA 2.529 57.562 54.840 0.322 0.000 0.752 625 L CB -1.503 40.670 42.059 0.190 0.000 0.891 625 L HN 0.995 nan 8.230 nan 0.000 0.432 626 G N -0.886 108.050 108.800 0.227 0.000 2.462 626 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 626 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 626 G C 1.473 176.491 174.900 0.195 0.000 1.121 626 G CA 0.803 46.047 45.100 0.241 0.000 0.758 626 G HN 0.501 nan 8.290 nan 0.000 0.559 627 N N 0.283 119.055 118.700 0.120 0.000 2.104 627 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 627 N C 1.958 177.337 175.510 -0.220 0.000 1.024 627 N CA 1.391 54.435 53.050 -0.009 0.000 0.853 627 N CB -0.291 38.068 38.487 -0.214 0.000 1.008 627 N HN 0.623 nan 8.380 nan 0.000 0.424 628 W N 0.951 122.214 121.300 -0.062 0.000 2.418 628 W HA 0.016 4.673 4.660 -0.004 0.000 0.292 628 W C 2.356 178.769 176.519 -0.177 0.000 1.213 628 W CA -0.088 57.127 57.345 -0.216 0.000 1.283 628 W CB -0.705 28.624 29.460 -0.219 0.000 1.119 628 W HN -0.200 nan 8.180 nan 0.000 0.542 629 V N -0.294 119.690 119.914 0.117 0.000 2.307 629 V HA -0.337 3.783 4.120 -0.000 0.000 0.245 629 V C 2.199 178.249 176.094 -0.075 0.000 1.045 629 V CA 1.750 64.086 62.300 0.060 0.000 1.024 629 V CB -1.256 30.640 31.823 0.121 0.000 0.651 629 V HN 0.413 nan 8.190 nan 0.000 0.449 630 c N 0.409 118.889 118.600 -0.200 0.000 2.413 630 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 630 c C 3.105 177.076 174.090 -0.199 0.000 1.236 630 c CA 0.973 57.006 56.329 -0.494 0.000 1.735 630 c CB -1.221 41.176 42.510 -0.189 0.000 2.031 630 c HN 0.591 nan 8.230 nan 0.000 0.474 631 A N 0.262 123.029 122.820 -0.088 0.000 1.902 631 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 631 A C 2.466 179.944 177.584 -0.177 0.000 1.181 631 A CA 2.323 54.288 52.037 -0.119 0.000 0.623 631 A CB -1.182 17.567 19.000 -0.419 0.000 0.818 631 A HN 0.845 nan 8.150 nan 0.000 0.443 632 A N -0.061 122.661 122.820 -0.163 0.000 1.933 632 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 632 A C 2.050 179.471 177.584 -0.273 0.000 1.175 632 A CA 2.390 54.366 52.037 -0.101 0.000 0.628 632 A CB -0.415 18.625 19.000 0.067 0.000 0.814 632 A HN 0.503 nan 8.150 nan 0.000 0.444 633 K N -0.429 119.649 120.400 -0.535 0.000 2.009 633 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 633 K C 1.268 177.315 176.600 -0.923 0.000 1.049 633 K CA 2.030 57.571 56.287 -1.242 0.000 0.929 633 K CB -0.691 30.811 32.500 -1.662 0.000 0.714 633 K HN 0.362 nan 8.250 nan 0.000 0.440 634 F N 0.996 120.706 119.950 -0.400 0.000 2.615 634 F HA 0.136 4.657 4.527 -0.011 0.000 0.297 634 F C 2.073 177.787 175.800 -0.143 0.000 1.124 634 F CA 0.487 58.345 58.000 -0.237 0.000 1.451 634 F CB 0.106 38.997 39.000 -0.183 0.000 1.103 634 F HN 0.085 nan 8.300 nan 0.000 0.569 635 E N -0.321 119.872 120.200 -0.011 0.000 2.086 635 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 635 E C 1.904 178.491 176.600 -0.022 0.000 0.975 635 E CA 1.605 58.020 56.400 0.024 0.000 0.813 635 E CB -0.242 29.483 29.700 0.041 0.000 0.768 635 E HN 0.379 nan 8.360 nan 0.000 0.457 636 S N -1.103 114.537 115.700 -0.099 0.000 2.817 636 S HA 0.080 4.550 4.470 -0.000 0.000 0.262 636 S C 0.443 174.953 174.600 -0.150 0.000 1.051 636 S CA 0.082 58.236 58.200 -0.078 0.000 1.185 636 S CB -0.222 62.971 63.200 -0.013 0.000 1.152 636 S HN 0.278 nan 8.310 nan 0.000 0.653 637 N N 1.071 119.565 118.700 -0.343 0.000 2.721 637 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 637 N C -0.890 174.411 175.510 -0.349 0.000 1.072 637 N CA 0.757 53.495 53.050 -0.521 0.000 0.710 637 N CB -1.111 37.200 38.487 -0.293 0.000 0.993 637 N HN 0.540 nan 8.380 nan 0.000 0.547 638 F N -3.087 116.819 119.950 -0.074 0.000 2.965 638 F HA -0.213 4.321 4.527 0.012 0.000 0.287 638 F C 0.469 176.322 175.800 0.087 0.000 0.790 638 F CA 0.629 58.622 58.000 -0.011 0.000 1.279 638 F CB -2.280 36.740 39.000 0.034 0.000 1.409 638 F HN 0.306 nan 8.300 nan 0.000 0.446 639 N N 0.946 119.748 118.700 0.170 0.000 2.457 639 N HA 0.306 5.046 4.740 -0.000 0.000 0.250 639 N C 1.153 176.742 175.510 0.132 0.000 0.982 639 N CA 0.527 53.661 53.050 0.140 0.000 0.941 639 N CB 1.223 39.751 38.487 0.069 0.000 1.120 639 N HN 0.223 nan 8.380 nan 0.000 0.505 640 T N 0.776 115.429 114.554 0.166 0.000 3.007 640 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 640 T C 0.959 175.724 174.700 0.107 0.000 1.107 640 T CA 1.180 63.365 62.100 0.142 0.000 1.118 640 T CB -0.048 68.921 68.868 0.168 0.000 0.889 640 T HN 0.571 nan 8.240 nan 0.000 0.506 641 Q N 0.685 120.538 119.800 0.089 0.000 2.319 641 Q HA 0.493 4.833 4.340 -0.000 0.000 0.202 641 Q C 0.811 176.853 176.000 0.069 0.000 0.896 641 Q CA -0.242 55.608 55.803 0.079 0.000 0.942 641 Q CB 0.273 29.047 28.738 0.059 0.000 1.083 641 Q HN 0.676 nan 8.270 nan 0.000 0.510 642 A N 1.306 124.163 122.820 0.061 0.000 2.546 642 A HA 0.252 4.572 4.320 -0.000 0.000 0.243 642 A C -0.025 177.568 177.584 0.014 0.000 1.063 642 A CA 0.540 52.597 52.037 0.032 0.000 0.757 642 A CB 0.297 19.313 19.000 0.027 0.000 0.991 642 A HN 0.083 nan 8.150 nan 0.000 0.503 643 T N 2.114 116.649 114.554 -0.032 0.000 2.912 643 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 643 T C -0.757 173.873 174.700 -0.116 0.000 1.052 643 T CA -0.608 61.414 62.100 -0.130 0.000 0.996 643 T CB 1.418 70.189 68.868 -0.163 0.000 1.070 643 T HN 0.756 nan 8.240 nan 0.000 0.465 644 N N 1.196 119.803 118.700 -0.155 0.000 2.430 644 N HA 0.321 5.061 4.740 -0.000 0.000 0.290 644 N C -0.905 174.541 175.510 -0.106 0.000 1.063 644 N CA -0.684 52.312 53.050 -0.090 0.000 0.883 644 N CB 1.216 39.678 38.487 -0.041 0.000 1.465 644 N HN 0.375 nan 8.380 nan 0.000 0.493 645 R N 2.301 122.756 120.500 -0.075 0.000 2.390 645 R HA 0.339 4.679 4.340 -0.000 0.000 0.291 645 R C -0.357 175.930 176.300 -0.022 0.000 1.070 645 R CA -0.525 55.542 56.100 -0.054 0.000 1.014 645 R CB 0.479 30.757 30.300 -0.036 0.000 1.007 645 R HN 0.588 nan 8.270 nan 0.000 0.466 646 N N 0.367 119.063 118.700 -0.007 0.000 2.477 646 N HA 0.139 4.879 4.740 -0.000 0.000 0.284 646 N C 0.726 176.243 175.510 0.012 0.000 1.182 646 N CA -0.383 52.674 53.050 0.012 0.000 0.949 646 N CB 1.290 39.796 38.487 0.032 0.000 1.204 646 N HN 0.363 nan 8.380 nan 0.000 0.526 647 T N -0.409 114.154 114.554 0.016 0.000 2.833 647 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 647 T C 0.571 175.277 174.700 0.011 0.000 1.054 647 T CA 1.180 63.288 62.100 0.013 0.000 1.135 647 T CB -0.358 68.519 68.868 0.015 0.000 0.869 647 T HN 0.698 nan 8.240 nan 0.000 0.466 648 D N 0.415 120.824 120.400 0.015 0.000 2.356 648 D HA 0.203 4.843 4.640 -0.000 0.000 0.258 648 D C 1.715 178.017 176.300 0.003 0.000 1.279 648 D CA 0.054 54.058 54.000 0.007 0.000 1.016 648 D CB -0.341 40.464 40.800 0.008 0.000 1.107 648 D HN 0.099 nan 8.370 nan 0.000 0.544 649 G N -1.453 107.343 108.800 -0.006 0.000 2.586 649 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 649 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 649 G C 0.682 175.590 174.900 0.014 0.000 1.128 649 G CA 0.919 46.019 45.100 -0.001 0.000 0.774 649 G HN 0.669 nan 8.290 nan 0.000 0.543 650 S N -0.980 114.732 115.700 0.020 0.000 2.669 650 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 650 S C -0.324 174.298 174.600 0.036 0.000 1.225 650 S CA -0.439 57.789 58.200 0.047 0.000 0.991 650 S CB 1.989 65.225 63.200 0.059 0.000 0.987 650 S HN -0.036 nan 8.310 nan 0.000 0.552 651 T N 1.300 115.885 114.554 0.051 0.000 2.909 651 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 651 T C -1.737 172.892 174.700 -0.117 0.000 1.073 651 T CA -0.730 61.296 62.100 -0.124 0.000 0.999 651 T CB 1.445 70.123 68.868 -0.317 0.000 1.098 651 T HN 0.638 nan 8.240 nan 0.000 0.477 652 D N 1.638 121.931 120.400 -0.178 0.000 2.198 652 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 652 D C -0.934 175.250 176.300 -0.194 0.000 1.079 652 D CA 0.012 53.989 54.000 -0.039 0.000 0.854 652 D CB 1.031 41.850 40.800 0.031 0.000 1.148 652 D HN 0.420 nan 8.370 nan 0.000 0.456 653 Y N 0.474 120.836 120.300 0.104 0.000 2.376 653 Y HA 0.502 5.067 4.550 0.025 0.000 0.340 653 Y C 1.142 177.093 175.900 0.084 0.000 0.965 653 Y CA -0.257 57.894 58.100 0.085 0.000 1.078 653 Y CB 2.115 40.624 38.460 0.083 0.000 1.193 653 Y HN 0.657 nan 8.280 nan 0.000 0.452 654 G N 2.035 110.959 108.800 0.206 0.000 2.681 654 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 654 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 654 G C 0.549 175.512 174.900 0.105 0.000 1.353 654 G CA -0.105 45.085 45.100 0.150 0.000 0.872 654 G HN 0.842 nan 8.290 nan 0.000 0.557 655 I N -0.224 120.392 120.570 0.077 0.000 2.454 655 I HA 0.058 4.228 4.170 -0.000 0.000 0.254 655 I C 1.938 178.066 176.117 0.018 0.000 1.156 655 I CA 1.447 62.773 61.300 0.045 0.000 1.433 655 I CB -0.139 37.869 38.000 0.012 0.000 1.082 655 I HN 0.369 nan 8.210 nan 0.000 0.432 656 L N 0.532 121.783 121.223 0.048 0.000 2.857 656 L HA 0.195 4.535 4.340 -0.000 0.000 0.249 656 L C 0.105 177.140 176.870 0.275 0.000 1.172 656 L CA -0.148 54.737 54.840 0.074 0.000 0.980 656 L CB 0.196 42.271 42.059 0.026 0.000 1.299 656 L HN 0.190 nan 8.230 nan 0.000 0.535 657 Q N 0.979 120.901 119.800 0.203 0.000 2.439 657 Q HA -0.186 4.154 4.340 -0.000 0.000 0.325 657 Q C -0.187 175.965 176.000 0.253 0.000 1.372 657 Q CA 0.977 56.903 55.803 0.205 0.000 0.909 657 Q CB -1.685 27.156 28.738 0.171 0.000 1.167 657 Q HN 0.505 nan 8.270 nan 0.000 0.418 658 I N 1.101 121.832 120.570 0.268 0.000 2.441 658 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 658 I C 1.215 177.537 176.117 0.342 0.000 1.049 658 I CA -0.035 61.409 61.300 0.240 0.000 1.381 658 I CB 0.647 38.758 38.000 0.186 0.000 1.409 658 I HN 0.139 nan 8.210 nan 0.000 0.523 659 N N 3.874 122.816 118.700 0.403 0.000 2.499 659 N HA 0.050 4.790 4.740 -0.000 0.000 0.281 659 N C 0.827 176.586 175.510 0.416 0.000 1.098 659 N CA -0.168 53.125 53.050 0.404 0.000 0.979 659 N CB 1.459 40.178 38.487 0.386 0.000 1.121 659 N HN 0.686 nan 8.380 nan 0.000 0.466 660 S N 3.211 119.108 115.700 0.329 0.000 2.603 660 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 660 S C 1.578 176.218 174.600 0.066 0.000 0.967 660 S CA -0.030 58.307 58.200 0.229 0.000 0.920 660 S CB 0.078 63.455 63.200 0.295 0.000 0.773 660 S HN 0.566 nan 8.310 nan 0.000 0.529 661 R N -0.116 120.391 120.500 0.010 0.000 2.119 661 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 661 R C 0.869 176.835 176.300 -0.556 0.000 1.088 661 R CA 1.120 57.051 56.100 -0.283 0.000 0.984 661 R CB -0.170 29.912 30.300 -0.365 0.000 0.884 661 R HN 0.631 nan 8.270 nan 0.000 0.447 662 W N -1.982 119.177 121.300 -0.234 0.000 2.850 662 W HA 0.124 4.780 4.660 -0.007 0.000 0.260 662 W C 1.549 177.683 176.519 -0.641 0.000 1.129 662 W CA -0.367 56.611 57.345 -0.611 0.000 1.587 662 W CB -0.494 28.328 29.460 -1.063 0.000 1.041 662 W HN -0.004 nan 8.180 nan 0.000 0.614 663 W N -0.469 120.956 121.300 0.209 0.000 2.842 663 W HA 0.256 4.913 4.660 -0.005 0.000 0.267 663 W C 0.579 177.137 176.519 0.065 0.000 1.219 663 W CA 0.030 57.451 57.345 0.126 0.000 1.458 663 W CB -0.055 29.467 29.460 0.104 0.000 1.006 663 W HN -0.312 nan 8.180 nan 0.000 0.603 664 c N -0.664 118.065 118.600 0.215 0.000 3.090 664 c HA 0.635 5.205 4.570 -0.000 0.000 0.305 664 c C -0.695 173.408 174.090 0.022 0.000 1.292 664 c CA -1.268 55.117 56.329 0.093 0.000 1.482 664 c CB 1.083 43.623 42.510 0.049 0.000 1.897 664 c HN 0.113 nan 8.230 nan 0.000 0.469 665 N N 1.147 119.835 118.700 -0.021 0.000 2.437 665 N HA 0.413 5.153 4.740 -0.000 0.000 0.259 665 N C 0.102 175.575 175.510 -0.062 0.000 0.983 665 N CA -0.116 52.913 53.050 -0.035 0.000 0.937 665 N CB 1.091 39.559 38.487 -0.032 0.000 1.122 665 N HN 0.878 nan 8.380 nan 0.000 0.499 666 D N 2.069 122.447 120.400 -0.037 0.000 2.398 666 D HA 0.198 4.838 4.640 -0.000 0.000 0.210 666 D C 1.132 177.434 176.300 0.004 0.000 1.094 666 D CA 0.263 54.247 54.000 -0.027 0.000 0.839 666 D CB -0.287 40.537 40.800 0.040 0.000 0.963 666 D HN 0.652 nan 8.370 nan 0.000 0.506 667 G N 1.922 110.719 108.800 -0.005 0.000 2.212 667 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.266 667 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.266 667 G C 1.095 175.995 174.900 0.000 0.000 0.978 667 G CA 0.508 45.604 45.100 -0.006 0.000 0.632 667 G HN 0.617 nan 8.290 nan 0.000 0.537 668 R N -0.454 120.054 120.500 0.014 0.000 2.508 668 R HA 0.346 4.686 4.340 -0.000 0.000 0.300 668 R C -0.281 176.024 176.300 0.008 0.000 0.970 668 R CA 0.414 56.523 56.100 0.015 0.000 1.102 668 R CB 0.232 30.551 30.300 0.031 0.000 1.246 668 R HN 0.227 nan 8.270 nan 0.000 0.539 669 T N 3.903 118.455 114.554 -0.002 0.000 2.756 669 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 669 T C -2.624 172.041 174.700 -0.058 0.000 0.985 669 T CA -1.681 60.407 62.100 -0.019 0.000 0.955 669 T CB 1.919 70.782 68.868 -0.008 0.000 0.930 669 T HN 0.027 nan 8.240 nan 0.000 0.451 670 P HA 0.351 nan 4.420 nan 0.000 0.271 670 P C 1.045 178.262 177.300 -0.138 0.000 1.216 670 P CA 0.349 63.399 63.100 -0.084 0.000 0.776 670 P CB 0.503 32.164 31.700 -0.066 0.000 0.881 671 G N 1.314 110.019 108.800 -0.159 0.000 2.159 671 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 671 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 671 G C 0.184 174.893 174.900 -0.318 0.000 0.977 671 G CA -0.017 44.938 45.100 -0.241 0.000 0.652 671 G HN 0.577 nan 8.290 nan 0.000 0.531 672 S N -0.004 115.553 115.700 -0.238 0.000 2.515 672 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 672 S C 1.441 175.908 174.600 -0.222 0.000 1.265 672 S CA 0.058 58.116 58.200 -0.236 0.000 1.079 672 S CB 1.263 64.382 63.200 -0.135 0.000 0.877 672 S HN 0.505 nan 8.310 nan 0.000 0.493 673 R N 2.031 122.369 120.500 -0.269 0.000 2.237 673 R HA 0.124 4.464 4.340 -0.000 0.000 0.195 673 R C 0.222 176.453 176.300 -0.115 0.000 0.956 673 R CA -0.082 55.899 56.100 -0.198 0.000 1.029 673 R CB -0.122 30.035 30.300 -0.237 0.000 0.972 673 R HN 0.671 nan 8.270 nan 0.000 0.493 674 N N 1.341 119.985 118.700 -0.094 0.000 2.705 674 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 674 N C 0.319 175.842 175.510 0.020 0.000 1.008 674 N CA 0.199 53.239 53.050 -0.017 0.000 0.742 674 N CB -1.091 37.387 38.487 -0.014 0.000 0.906 674 N HN 0.249 nan 8.380 nan 0.000 0.541 675 L N -1.176 120.053 121.223 0.010 0.000 2.191 675 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 675 L C 2.084 179.082 176.870 0.213 0.000 1.103 675 L CA 1.411 56.294 54.840 0.071 0.000 0.769 675 L CB -0.171 41.835 42.059 -0.088 0.000 0.908 675 L HN 0.500 nan 8.230 nan 0.000 0.438 676 c N -0.209 118.555 118.600 0.273 0.000 2.626 676 c HA 0.122 4.692 4.570 -0.000 0.000 0.266 676 c C 0.955 175.113 174.090 0.114 0.000 1.317 676 c CA -0.350 56.106 56.329 0.210 0.000 1.716 676 c CB -1.853 40.789 42.510 0.220 0.000 1.819 676 c HN 0.650 nan 8.230 nan 0.000 0.578 677 N N 0.929 119.680 118.700 0.086 0.000 2.727 677 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 677 N C -0.649 174.882 175.510 0.034 0.000 1.040 677 N CA 0.839 53.918 53.050 0.047 0.000 0.712 677 N CB -1.248 37.264 38.487 0.043 0.000 0.912 677 N HN 0.796 nan 8.380 nan 0.000 0.545 678 I N -4.934 115.655 120.570 0.031 0.000 2.913 678 I HA 0.694 4.864 4.170 -0.000 0.000 0.302 678 I C -2.760 173.348 176.117 -0.015 0.000 1.246 678 I CA -2.553 58.753 61.300 0.010 0.000 1.010 678 I CB 2.592 40.601 38.000 0.016 0.000 1.259 678 I HN -0.298 nan 8.210 nan 0.000 0.434 679 P HA 0.150 nan 4.420 nan 0.000 0.275 679 P C 0.445 177.664 177.300 -0.134 0.000 1.227 679 P CA -0.165 62.891 63.100 -0.074 0.000 0.781 679 P CB 1.319 32.983 31.700 -0.060 0.000 0.906 680 c N 1.516 119.964 118.600 -0.253 0.000 2.419 680 c HA -0.121 4.449 4.570 -0.000 0.000 0.281 680 c C 2.951 176.767 174.090 -0.457 0.000 1.336 680 c CA 1.638 57.655 56.329 -0.519 0.000 1.770 680 c CB -1.885 39.933 42.510 -1.154 0.000 1.929 680 c HN 0.717 nan 8.230 nan 0.000 0.509 681 S N 2.109 117.645 115.700 -0.274 0.000 2.419 681 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 681 S C 1.927 176.490 174.600 -0.061 0.000 1.019 681 S CA 1.401 59.529 58.200 -0.121 0.000 0.982 681 S CB -0.539 62.624 63.200 -0.061 0.000 0.789 681 S HN 0.662 nan 8.310 nan 0.000 0.490 682 A N 1.689 124.471 122.820 -0.064 0.000 2.070 682 A HA 0.192 4.512 4.320 -0.000 0.000 0.220 682 A C 2.113 179.691 177.584 -0.009 0.000 1.159 682 A CA 1.113 53.134 52.037 -0.026 0.000 0.656 682 A CB -0.730 18.256 19.000 -0.023 0.000 0.800 682 A HN 0.594 nan 8.150 nan 0.000 0.453 683 L N -0.894 120.319 121.223 -0.016 0.000 2.599 683 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 683 L C 1.123 178.039 176.870 0.078 0.000 1.141 683 L CA 0.151 55.012 54.840 0.035 0.000 0.877 683 L CB -0.109 41.989 42.059 0.065 0.000 1.009 683 L HN 0.325 nan 8.230 nan 0.000 0.447 684 L N -1.394 119.871 121.223 0.070 0.000 2.769 684 L HA 0.178 4.518 4.340 -0.000 0.000 0.240 684 L C 1.070 177.982 176.870 0.070 0.000 1.163 684 L CA -0.129 54.768 54.840 0.096 0.000 0.962 684 L CB 0.450 42.581 42.059 0.120 0.000 1.258 684 L HN 0.069 nan 8.230 nan 0.000 0.513 685 S N -0.948 114.784 115.700 0.053 0.000 2.603 685 S HA 0.124 4.594 4.470 -0.000 0.000 0.268 685 S C 1.422 176.059 174.600 0.063 0.000 1.317 685 S CA -0.363 57.865 58.200 0.046 0.000 1.012 685 S CB 1.482 64.702 63.200 0.033 0.000 0.926 685 S HN 0.215 nan 8.310 nan 0.000 0.539 686 S N 1.573 117.303 115.700 0.049 0.000 2.447 686 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 686 S C 0.431 175.088 174.600 0.096 0.000 1.006 686 S CA 0.584 58.815 58.200 0.052 0.000 0.957 686 S CB -0.316 62.877 63.200 -0.011 0.000 0.773 686 S HN 0.820 nan 8.310 nan 0.000 0.507 687 D N 1.804 122.246 120.400 0.070 0.000 2.339 687 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 687 D C 1.021 177.334 176.300 0.022 0.000 1.183 687 D CA -0.479 53.561 54.000 0.067 0.000 0.859 687 D CB 0.377 41.210 40.800 0.056 0.000 1.067 687 D HN 0.348 nan 8.370 nan 0.000 0.484 688 I N 0.955 121.488 120.570 -0.063 0.000 3.444 688 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 688 I C 1.194 177.156 176.117 -0.258 0.000 1.302 688 I CA -0.111 61.064 61.300 -0.208 0.000 1.368 688 I CB -0.297 37.473 38.000 -0.383 0.000 1.048 688 I HN 0.103 nan 8.210 nan 0.000 0.487 689 T N 2.064 116.552 114.554 -0.109 0.000 2.597 689 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 689 T C 2.132 176.816 174.700 -0.026 0.000 1.053 689 T CA 2.341 64.458 62.100 0.029 0.000 1.165 689 T CB -0.327 68.616 68.868 0.125 0.000 0.863 689 T HN 0.661 nan 8.240 nan 0.000 0.427 690 A N 0.930 123.736 122.820 -0.023 0.000 1.930 690 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 690 A C 2.638 180.197 177.584 -0.041 0.000 1.175 690 A CA 1.913 53.937 52.037 -0.021 0.000 0.627 690 A CB -0.841 18.155 19.000 -0.006 0.000 0.815 690 A HN 0.432 nan 8.150 nan 0.000 0.443 691 S N -0.480 115.185 115.700 -0.058 0.000 2.368 691 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 691 S C 1.908 176.430 174.600 -0.131 0.000 1.030 691 S CA 1.481 59.642 58.200 -0.065 0.000 0.999 691 S CB -0.399 62.763 63.200 -0.063 0.000 0.844 691 S HN 0.352 nan 8.310 nan 0.000 0.459 692 V N 2.566 122.357 119.914 -0.205 0.000 2.307 692 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 692 V C 1.884 177.819 176.094 -0.265 0.000 1.045 692 V CA 1.700 63.818 62.300 -0.303 0.000 1.024 692 V CB -0.947 30.683 31.823 -0.321 0.000 0.651 692 V HN 0.513 nan 8.190 nan 0.000 0.449 693 N N -0.762 117.844 118.700 -0.157 0.000 2.104 693 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 693 N C 1.937 177.384 175.510 -0.106 0.000 1.024 693 N CA 1.633 54.608 53.050 -0.124 0.000 0.853 693 N CB -0.313 38.143 38.487 -0.052 0.000 1.008 693 N HN 0.516 nan 8.380 nan 0.000 0.424 694 c N 0.973 119.529 118.600 -0.074 0.000 2.446 694 c HA 0.083 4.653 4.570 -0.000 0.000 0.277 694 c C 2.937 176.961 174.090 -0.110 0.000 1.275 694 c CA 0.859 57.159 56.329 -0.047 0.000 1.727 694 c CB -1.183 41.327 42.510 -0.000 0.000 2.010 694 c HN 0.474 nan 8.230 nan 0.000 0.486 695 A N 0.403 123.171 122.820 -0.086 0.000 1.917 695 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 695 A C 2.192 179.760 177.584 -0.027 0.000 1.182 695 A CA 2.067 54.131 52.037 0.044 0.000 0.633 695 A CB -0.614 18.360 19.000 -0.044 0.000 0.819 695 A HN 0.774 nan 8.150 nan 0.000 0.448 696 K N -0.594 119.649 120.400 -0.262 0.000 2.057 696 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 696 K C 2.223 178.843 176.600 0.034 0.000 1.049 696 K CA 1.614 57.713 56.287 -0.314 0.000 0.931 696 K CB -0.137 31.955 32.500 -0.680 0.000 0.714 696 K HN 0.520 nan 8.250 nan 0.000 0.440 697 K N 1.297 121.698 120.400 0.001 0.000 2.057 697 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 697 K C 2.009 178.623 176.600 0.024 0.000 1.050 697 K CA 1.086 57.418 56.287 0.075 0.000 0.935 697 K CB -0.042 32.521 32.500 0.105 0.000 0.715 697 K HN 0.029 nan 8.250 nan 0.000 0.439 698 I N 0.403 120.832 120.570 -0.235 0.000 2.151 698 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 698 I C 2.242 178.262 176.117 -0.162 0.000 1.080 698 I CA 1.111 62.078 61.300 -0.556 0.000 1.339 698 I CB -0.238 37.128 38.000 -1.057 0.000 1.039 698 I HN 0.064 nan 8.210 nan 0.000 0.409 699 V N -0.253 119.688 119.914 0.044 0.000 3.141 699 V HA -0.134 3.986 4.120 -0.000 0.000 0.265 699 V C 2.066 178.276 176.094 0.193 0.000 1.126 699 V CA 1.629 64.014 62.300 0.141 0.000 1.141 699 V CB -0.066 31.938 31.823 0.301 0.000 0.743 699 V HN 0.348 nan 8.190 nan 0.000 0.492 700 S N -0.294 115.524 115.700 0.196 0.000 2.603 700 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 700 S C 0.603 175.278 174.600 0.125 0.000 0.967 700 S CA 0.159 58.462 58.200 0.172 0.000 0.920 700 S CB -0.211 63.102 63.200 0.188 0.000 0.773 700 S HN 0.820 nan 8.310 nan 0.000 0.529 701 D N 0.167 120.636 120.400 0.115 0.000 2.354 701 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 701 D C 1.518 177.862 176.300 0.072 0.000 1.138 701 D CA 0.198 54.256 54.000 0.097 0.000 0.958 701 D CB 0.696 41.566 40.800 0.117 0.000 1.144 701 D HN 0.016 nan 8.370 nan 0.000 0.458 702 G N 1.370 110.203 108.800 0.055 0.000 2.462 702 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 702 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 702 G C 1.249 176.177 174.900 0.046 0.000 1.121 702 G CA 1.217 46.345 45.100 0.048 0.000 0.758 702 G HN 0.748 nan 8.290 nan 0.000 0.559 703 N N 0.292 119.007 118.700 0.025 0.000 2.459 703 N HA 0.237 4.977 4.740 -0.000 0.000 0.181 703 N C 1.509 177.027 175.510 0.012 0.000 1.046 703 N CA 1.268 54.324 53.050 0.010 0.000 0.904 703 N CB -0.153 38.313 38.487 -0.034 0.000 0.964 703 N HN 0.559 nan 8.380 nan 0.000 0.444 704 G N 1.009 109.823 108.800 0.023 0.000 2.582 704 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.288 704 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.288 704 G C 0.646 175.431 174.900 -0.192 0.000 1.247 704 G CA 0.547 45.660 45.100 0.021 0.000 0.972 704 G HN 0.305 nan 8.290 nan 0.000 0.557 705 M N 1.619 120.911 119.600 -0.513 0.000 2.686 705 M HA 0.019 4.499 4.480 -0.000 0.000 0.246 705 M C 2.014 178.065 176.300 -0.415 0.000 1.096 705 M CA 0.616 55.408 55.300 -0.846 0.000 1.076 705 M CB -0.394 30.851 32.600 -2.258 0.000 1.504 705 M HN 0.473 nan 8.290 nan 0.000 0.524 706 N N 1.147 119.795 118.700 -0.088 0.000 2.443 706 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 706 N C 1.669 177.188 175.510 0.015 0.000 1.037 706 N CA 1.107 54.251 53.050 0.157 0.000 0.896 706 N CB -0.090 38.488 38.487 0.152 0.000 0.959 706 N HN 0.367 nan 8.380 nan 0.000 0.442 707 A N 0.586 123.292 122.820 -0.190 0.000 2.032 707 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 707 A C 0.700 178.029 177.584 -0.425 0.000 1.165 707 A CA 0.802 52.583 52.037 -0.427 0.000 0.645 707 A CB -0.280 18.194 19.000 -0.877 0.000 0.807 707 A HN 0.311 nan 8.150 nan 0.000 0.453 708 W N -0.015 121.254 121.300 -0.052 0.000 2.291 708 W HA 0.406 5.059 4.660 -0.012 0.000 0.312 708 W C 0.691 177.270 176.519 0.099 0.000 1.061 708 W CA -0.919 56.433 57.345 0.012 0.000 1.296 708 W CB 1.096 30.544 29.460 -0.020 0.000 1.223 708 W HN -0.012 nan 8.180 nan 0.000 0.421 709 V N 3.793 123.844 119.914 0.228 0.000 2.332 709 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 709 V C 2.302 178.488 176.094 0.152 0.000 1.055 709 V CA 2.710 65.103 62.300 0.154 0.000 1.038 709 V CB -1.100 30.779 31.823 0.095 0.000 0.651 709 V HN 0.702 nan 8.190 nan 0.000 0.450 710 A N -1.047 121.884 122.820 0.185 0.000 1.933 710 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 710 A C 1.959 179.597 177.584 0.090 0.000 1.175 710 A CA 1.903 54.012 52.037 0.119 0.000 0.628 710 A CB -0.878 18.221 19.000 0.166 0.000 0.814 710 A HN 0.757 nan 8.150 nan 0.000 0.444 711 W N 0.763 122.072 121.300 0.014 0.000 2.381 711 W HA -0.152 4.504 4.660 -0.007 0.000 0.301 711 W C 2.348 178.834 176.519 -0.055 0.000 1.205 711 W CA 1.845 59.158 57.345 -0.052 0.000 1.285 711 W CB -0.114 29.306 29.460 -0.065 0.000 1.133 711 W HN 0.224 nan 8.180 nan 0.000 0.521 712 R N 0.043 120.632 120.500 0.149 0.000 2.083 712 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 712 R C 1.860 178.025 176.300 -0.226 0.000 1.137 712 R CA 2.089 58.145 56.100 -0.075 0.000 0.951 712 R CB -1.047 29.307 30.300 0.089 0.000 0.851 712 R HN 0.424 nan 8.270 nan 0.000 0.434 713 N N -0.441 118.163 118.700 -0.160 0.000 2.300 713 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 713 N C 1.402 176.728 175.510 -0.308 0.000 1.016 713 N CA 0.467 53.402 53.050 -0.190 0.000 0.876 713 N CB 0.247 38.656 38.487 -0.129 0.000 0.979 713 N HN 0.045 nan 8.380 nan 0.000 0.432 714 R N -0.968 119.271 120.500 -0.435 0.000 2.469 714 R HA 0.302 4.642 4.340 -0.000 0.000 0.250 714 R C 0.795 176.784 176.300 -0.517 0.000 0.909 714 R CA 0.228 55.940 56.100 -0.647 0.000 1.050 714 R CB 0.032 29.504 30.300 -1.380 0.000 1.256 714 R HN 0.262 nan 8.270 nan 0.000 0.550 715 c N 0.236 118.517 118.600 -0.532 0.000 2.544 715 c HA 0.263 4.833 4.570 -0.000 0.000 0.475 715 c C 1.136 174.825 174.090 -0.669 0.000 1.360 715 c CA -0.517 55.511 56.329 -0.502 0.000 2.555 715 c CB 0.393 42.573 42.510 -0.551 0.000 3.012 715 c HN 0.224 nan 8.230 nan 0.000 0.552 716 K N 1.335 121.026 120.400 -1.182 0.000 2.491 716 K HA 0.302 4.622 4.320 -0.000 0.000 0.279 716 K C 1.141 177.475 176.600 -0.444 0.000 1.026 716 K CA 1.324 56.986 56.287 -1.042 0.000 1.070 716 K CB -0.191 31.599 32.500 -1.183 0.000 0.887 716 K HN 0.695 nan 8.250 nan 0.000 0.481 717 G N 2.423 111.075 108.800 -0.246 0.000 2.179 717 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 717 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 717 G C 0.161 175.002 174.900 -0.097 0.000 0.977 717 G CA 0.714 45.735 45.100 -0.131 0.000 0.641 717 G HN 0.869 nan 8.290 nan 0.000 0.533 718 T N -2.434 112.058 114.554 -0.103 0.000 2.937 718 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 718 T C -0.173 174.534 174.700 0.011 0.000 1.012 718 T CA 0.217 62.292 62.100 -0.042 0.000 0.997 718 T CB 2.080 70.928 68.868 -0.033 0.000 1.136 718 T HN 0.092 nan 8.240 nan 0.000 0.551 719 D N 1.337 121.756 120.400 0.031 0.000 2.498 719 D HA 0.110 4.750 4.640 -0.000 0.000 0.229 719 D C 1.619 177.987 176.300 0.113 0.000 1.188 719 D CA -0.388 53.644 54.000 0.052 0.000 1.028 719 D CB -0.303 40.511 40.800 0.025 0.000 1.087 719 D HN 0.523 nan 8.370 nan 0.000 0.510 720 V N 1.492 121.501 119.914 0.159 0.000 2.913 720 V HA -0.192 3.928 4.120 -0.000 0.000 0.260 720 V C 1.971 178.235 176.094 0.283 0.000 1.098 720 V CA 1.354 63.825 62.300 0.284 0.000 1.121 720 V CB -0.779 31.191 31.823 0.246 0.000 0.714 720 V HN 0.510 nan 8.190 nan 0.000 0.487 721 Q N 0.775 120.678 119.800 0.171 0.000 2.364 721 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 721 Q C 2.194 178.249 176.000 0.092 0.000 0.977 721 Q CA 1.415 57.299 55.803 0.136 0.000 0.885 721 Q CB -0.289 28.504 28.738 0.090 0.000 0.941 721 Q HN 0.768 nan 8.270 nan 0.000 0.464 722 A N -0.026 122.814 122.820 0.034 0.000 1.986 722 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 722 A C 1.302 178.768 177.584 -0.196 0.000 1.171 722 A CA 1.180 53.147 52.037 -0.117 0.000 0.640 722 A CB -1.042 17.827 19.000 -0.219 0.000 0.811 722 A HN 0.657 nan 8.150 nan 0.000 0.451 723 W N -0.094 121.253 121.300 0.079 0.000 2.699 723 W HA 0.115 4.779 4.660 0.006 0.000 0.249 723 W C 1.673 178.229 176.519 0.062 0.000 1.280 723 W CA 0.831 58.231 57.345 0.091 0.000 1.345 723 W CB -0.061 29.476 29.460 0.128 0.000 1.128 723 W HN 0.528 nan 8.180 nan 0.000 0.642 724 I N -2.243 118.443 120.570 0.194 0.000 4.154 724 I HA 0.374 4.544 4.170 -0.000 0.000 0.334 724 I C 0.949 177.102 176.117 0.060 0.000 1.371 724 I CA -0.608 60.766 61.300 0.123 0.000 1.110 724 I CB -0.200 37.872 38.000 0.120 0.000 1.085 724 I HN -0.379 nan 8.210 nan 0.000 0.398 725 R N 2.053 122.569 120.500 0.027 0.000 2.590 725 R HA 0.386 4.726 4.340 -0.000 0.000 0.274 725 R C 1.298 177.596 176.300 -0.004 0.000 1.061 725 R CA 1.563 57.663 56.100 0.000 0.000 1.081 725 R CB 0.462 30.742 30.300 -0.032 0.000 0.984 725 R HN 0.519 nan 8.270 nan 0.000 0.448 726 G N 2.229 111.029 108.800 -0.000 0.000 2.162 726 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 726 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 726 G C -0.135 174.771 174.900 0.009 0.000 0.976 726 G CA 0.249 45.349 45.100 0.000 0.000 0.655 726 G HN 0.661 nan 8.290 nan 0.000 0.533 727 c N 0.601 119.211 118.600 0.016 0.000 2.350 727 c HA 0.717 5.287 4.570 -0.000 0.000 0.348 727 c C 0.875 174.975 174.090 0.018 0.000 1.260 727 c CA -0.814 55.526 56.329 0.019 0.000 1.966 727 c CB 0.960 43.485 42.510 0.025 0.000 2.380 727 c HN 0.459 nan 8.230 nan 0.000 0.535 728 R N 3.097 123.606 120.500 0.015 0.000 2.247 728 R HA 0.699 5.039 4.340 -0.000 0.000 0.329 728 R C -0.487 175.822 176.300 0.015 0.000 1.014 728 R CA -0.042 56.066 56.100 0.014 0.000 0.907 728 R CB 0.466 30.773 30.300 0.011 0.000 1.146 728 R HN 0.791 nan 8.270 nan 0.000 0.499 729 L N 0.000 121.233 121.223 0.017 0.000 2.949 729 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 729 L CA 0.000 54.850 54.840 0.017 0.000 0.813 729 L CB 0.000 42.071 42.059 0.019 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502