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 1egi_1_B DATA FIRST_RESID 625 DATA SEQUENCE IPKcPEDWGA SSRTSLcFKL YAKGKHEKKT WFESRDFcRA LGGDLASINN DATA SEQUENCE KEEQQTIWRL ITASGSYHKL FWLGLTYGSP SEGFTWSDGS PVSYENWAYG DATA SEQUENCE EPNNYQNVEY cGELKGDPTM SWNDINcEHL NNWIcQIQKG QTP 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 625 I HA 0.000 nan 4.170 nan 0.000 0.288 625 I C 0.000 176.100 176.117 -0.029 0.000 1.063 625 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 625 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 626 P HA 0.287 nan 4.420 nan 0.000 0.265 626 P C -1.366 175.904 177.300 -0.049 0.000 1.193 626 P CA -0.072 62.999 63.100 -0.048 0.000 0.765 626 P CB 0.469 32.138 31.700 -0.053 0.000 0.823 627 K N 1.423 121.786 120.400 -0.061 0.000 2.443 627 K HA 0.424 4.744 4.320 -0.001 0.000 0.251 627 K C -0.838 175.710 176.600 -0.087 0.000 0.972 627 K CA -0.636 55.616 56.287 -0.057 0.000 0.833 627 K CB 1.669 34.143 32.500 -0.042 0.000 1.317 627 K HN 0.356 nan 8.250 nan 0.000 0.441 628 c N 2.379 120.933 118.600 -0.077 0.000 2.601 628 c HA 0.260 4.829 4.570 -0.001 0.000 0.409 628 c C -1.521 172.493 174.090 -0.126 0.000 1.293 628 c CA -0.728 55.533 56.329 -0.113 0.000 2.101 628 c CB -0.331 42.154 42.510 -0.042 0.000 2.639 628 c HN 0.567 nan 8.230 nan 0.000 0.592 629 P HA 0.042 nan 4.420 nan 0.000 0.273 629 P C -0.430 176.855 177.300 -0.025 0.000 1.252 629 P CA -0.005 62.929 63.100 -0.276 0.000 0.809 629 P CB 0.299 31.574 31.700 -0.709 0.000 1.017 630 E N 1.456 121.696 120.200 0.067 0.000 2.395 630 E HA -0.065 4.285 4.350 -0.001 0.000 0.237 630 E C -0.590 176.202 176.600 0.320 0.000 1.254 630 E CA 0.902 57.403 56.400 0.169 0.000 0.965 630 E CB -1.819 27.974 29.700 0.155 0.000 1.068 630 E HN 0.257 nan 8.360 nan 0.000 0.471 631 D N 1.363 121.906 120.400 0.238 0.000 3.763 631 D HA -0.214 4.425 4.640 -0.001 0.000 0.232 631 D C -1.112 175.369 176.300 0.302 0.000 1.108 631 D CA 0.866 54.990 54.000 0.207 0.000 1.117 631 D CB -0.656 40.196 40.800 0.086 0.000 0.846 631 D HN 0.370 nan 8.370 nan 0.000 0.405 632 W N 0.418 121.705 121.300 -0.022 0.000 2.998 632 W HA 0.501 5.160 4.660 -0.001 0.000 0.335 632 W C 0.645 177.159 176.519 -0.009 0.000 1.110 632 W CA -0.969 56.367 57.345 -0.015 0.000 1.230 632 W CB 1.405 30.856 29.460 -0.015 0.000 1.405 632 W HN 0.294 nan 8.180 nan 0.000 0.493 633 G N 1.878 110.797 108.800 0.199 0.000 2.254 633 G HA2 0.433 4.392 3.960 -0.001 0.000 0.253 633 G HA3 0.433 4.392 3.960 -0.001 0.000 0.253 633 G C -0.313 174.690 174.900 0.171 0.000 1.246 633 G CA -0.137 45.059 45.100 0.160 0.000 0.946 633 G HN 0.647 nan 8.290 nan 0.000 0.474 634 A N 2.773 125.659 122.820 0.110 0.000 2.301 634 A HA 0.626 4.946 4.320 -0.001 0.000 0.312 634 A C 0.717 178.348 177.584 0.079 0.000 1.182 634 A CA -0.373 51.699 52.037 0.058 0.000 0.826 634 A CB 1.124 20.144 19.000 0.032 0.000 1.134 634 A HN 0.922 nan 8.150 nan 0.000 0.501 635 S N 1.982 117.714 115.700 0.053 0.000 2.405 635 S HA 0.217 4.687 4.470 -0.001 0.000 0.291 635 S C 1.590 176.224 174.600 0.057 0.000 1.137 635 S CA -0.047 58.213 58.200 0.101 0.000 1.061 635 S CB -0.238 63.028 63.200 0.111 0.000 1.001 635 S HN 1.258 nan 8.310 nan 0.000 0.507 636 S N 5.520 121.257 115.700 0.062 0.000 2.380 636 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 636 S C 1.508 176.128 174.600 0.035 0.000 1.043 636 S CA 0.793 59.018 58.200 0.042 0.000 1.038 636 S CB -0.242 62.984 63.200 0.045 0.000 0.872 636 S HN 0.715 nan 8.310 nan 0.000 0.456 637 R N 1.918 122.445 120.500 0.045 0.000 2.393 637 R HA 0.323 4.663 4.340 -0.001 0.000 0.244 637 R C 0.915 177.237 176.300 0.036 0.000 0.920 637 R CA 0.743 56.866 56.100 0.038 0.000 1.076 637 R CB -0.265 30.060 30.300 0.043 0.000 1.119 637 R HN 0.805 nan 8.270 nan 0.000 0.524 638 T N -3.687 110.887 114.554 0.034 0.000 2.693 638 T HA 0.243 4.592 4.350 -0.001 0.000 0.278 638 T C 0.762 175.458 174.700 -0.007 0.000 0.994 638 T CA -0.307 61.808 62.100 0.025 0.000 1.033 638 T CB 1.441 70.340 68.868 0.051 0.000 1.342 638 T HN -0.050 nan 8.240 nan 0.000 0.538 639 S N -0.483 115.204 115.700 -0.021 0.000 2.597 639 S HA 0.388 4.858 4.470 -0.001 0.000 0.224 639 S C 0.275 174.811 174.600 -0.106 0.000 0.955 639 S CA -0.702 57.465 58.200 -0.054 0.000 0.933 639 S CB -0.803 62.372 63.200 -0.042 0.000 0.788 639 S HN 0.555 nan 8.310 nan 0.000 0.488 640 L N 1.321 122.459 121.223 -0.142 0.000 2.334 640 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 640 L C -0.539 176.044 176.870 -0.477 0.000 1.036 640 L CA -0.946 53.700 54.840 -0.323 0.000 0.807 640 L CB 1.527 43.362 42.059 -0.374 0.000 1.231 640 L HN 0.220 nan 8.230 nan 0.000 0.438 641 c N 1.360 119.621 118.600 -0.564 0.000 2.634 641 c HA 0.738 5.307 4.570 -0.001 0.000 0.313 641 c C -0.493 173.370 174.090 -0.380 0.000 1.198 641 c CA -0.825 55.291 56.329 -0.354 0.000 1.605 641 c CB 1.287 43.712 42.510 -0.141 0.000 2.196 641 c HN 0.438 nan 8.230 nan 0.000 0.486 642 F N 1.216 121.363 119.950 0.329 0.000 2.593 642 F HA 0.747 5.274 4.527 -0.000 0.000 0.320 642 F C 0.074 175.939 175.800 0.109 0.000 1.060 642 F CA -0.860 57.303 58.000 0.272 0.000 0.940 642 F CB 1.480 40.545 39.000 0.108 0.000 1.268 642 F HN 0.435 nan 8.300 nan 0.000 0.475 643 K N 2.310 122.762 120.400 0.086 0.000 2.550 643 K HA 0.562 4.881 4.320 -0.001 0.000 0.252 643 K C -1.769 174.601 176.600 -0.383 0.000 0.943 643 K CA -0.508 55.507 56.287 -0.455 0.000 0.806 643 K CB 1.619 33.284 32.500 -1.392 0.000 1.289 643 K HN 0.640 nan 8.250 nan 0.000 0.435 644 L N 3.632 124.562 121.223 -0.488 0.000 2.418 644 L HA 0.352 4.691 4.340 -0.001 0.000 0.265 644 L C -0.748 175.677 176.870 -0.742 0.000 1.143 644 L CA -0.559 54.022 54.840 -0.432 0.000 0.809 644 L CB 0.408 42.255 42.059 -0.353 0.000 1.124 644 L HN 0.627 nan 8.230 nan 0.000 0.456 645 Y N 0.974 121.013 120.300 -0.435 0.000 2.535 645 Y HA 0.460 5.009 4.550 -0.001 0.000 0.341 645 Y C 0.065 175.563 175.900 -0.670 0.000 1.041 645 Y CA -0.538 57.089 58.100 -0.789 0.000 1.307 645 Y CB 1.574 38.986 38.460 -1.746 0.000 1.095 645 Y HN 0.569 nan 8.280 nan 0.000 0.534 646 A N 2.612 125.257 122.820 -0.291 0.000 3.253 646 A HA 0.333 4.653 4.320 -0.001 0.000 0.290 646 A C 0.651 178.138 177.584 -0.162 0.000 0.950 646 A CA -0.647 51.263 52.037 -0.212 0.000 0.986 646 A CB 0.015 18.952 19.000 -0.104 0.000 1.104 646 A HN 0.739 nan 8.150 nan 0.000 0.481 647 K N 0.656 120.958 120.400 -0.163 0.000 2.585 647 K HA 0.238 4.557 4.320 -0.001 0.000 0.194 647 K C 0.900 177.483 176.600 -0.029 0.000 1.037 647 K CA 0.742 56.983 56.287 -0.076 0.000 0.964 647 K CB -0.042 32.437 32.500 -0.034 0.000 0.787 647 K HN 1.065 nan 8.250 nan 0.000 0.488 648 G N 0.699 109.474 108.800 -0.043 0.000 2.459 648 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.685 648 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.685 648 G C -0.190 174.707 174.900 -0.005 0.000 1.303 648 G CA -0.733 44.363 45.100 -0.006 0.000 0.907 648 G HN -0.020 nan 8.290 nan 0.000 0.632 649 K N -0.596 119.787 120.400 -0.030 0.000 2.127 649 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 649 K C 1.647 178.136 176.600 -0.185 0.000 1.047 649 K CA 2.016 58.221 56.287 -0.137 0.000 0.927 649 K CB -0.135 32.225 32.500 -0.233 0.000 0.716 649 K HN 0.637 nan 8.250 nan 0.000 0.450 650 H N -0.061 119.018 119.070 0.016 0.000 2.536 650 H HA 0.079 4.635 4.556 -0.001 0.000 0.276 650 H C 0.880 176.235 175.328 0.046 0.000 1.019 650 H CA 0.301 56.367 56.048 0.029 0.000 1.159 650 H CB 0.393 30.168 29.762 0.022 0.000 1.373 650 H HN 0.124 nan 8.280 nan 0.000 0.584 651 E N 0.136 120.412 120.200 0.126 0.000 2.539 651 E HA 0.090 4.439 4.350 -0.001 0.000 0.215 651 E C 0.227 176.952 176.600 0.210 0.000 0.965 651 E CA -0.009 56.477 56.400 0.144 0.000 1.019 651 E CB 0.586 30.352 29.700 0.111 0.000 1.059 651 E HN 0.406 nan 8.360 nan 0.000 0.496 652 K N 1.323 121.818 120.400 0.159 0.000 2.455 652 K HA 0.059 4.378 4.320 -0.001 0.000 0.269 652 K C 0.522 177.249 176.600 0.211 0.000 0.972 652 K CA 0.782 57.202 56.287 0.221 0.000 0.938 652 K CB 0.679 33.233 32.500 0.090 0.000 0.931 652 K HN -0.142 nan 8.250 nan 0.000 0.507 653 K N -0.078 120.468 120.400 0.242 0.000 2.263 653 K HA 0.287 4.606 4.320 -0.001 0.000 0.249 653 K C -0.383 176.399 176.600 0.303 0.000 1.076 653 K CA -0.819 55.524 56.287 0.093 0.000 0.884 653 K CB 1.650 33.966 32.500 -0.306 0.000 1.394 653 K HN 0.755 nan 8.250 nan 0.000 0.476 654 T N -3.205 111.442 114.554 0.156 0.000 2.936 654 T HA 0.151 4.501 4.350 -0.001 0.000 0.282 654 T C 0.688 175.210 174.700 -0.297 0.000 1.003 654 T CA -0.666 61.559 62.100 0.207 0.000 1.005 654 T CB 0.758 69.706 68.868 0.134 0.000 1.097 654 T HN 0.774 nan 8.240 nan 0.000 0.532 655 W N 0.452 121.080 121.300 -1.120 0.000 2.333 655 W HA -0.067 4.593 4.660 0.000 0.000 0.316 655 W C 1.724 177.750 176.519 -0.821 0.000 1.215 655 W CA 1.114 57.523 57.345 -1.560 0.000 1.278 655 W CB -0.721 27.666 29.460 -1.788 0.000 1.154 655 W HN 0.750 nan 8.180 nan 0.000 0.486 656 F N 0.811 120.643 119.950 -0.197 0.000 2.095 656 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 656 F C 2.378 177.973 175.800 -0.342 0.000 1.104 656 F CA 2.104 59.968 58.000 -0.228 0.000 1.232 656 F CB -0.999 37.975 39.000 -0.045 0.000 0.987 656 F HN -0.061 nan 8.300 nan 0.000 0.475 657 E N -0.047 120.082 120.200 -0.117 0.000 2.077 657 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 657 E C 2.303 178.654 176.600 -0.415 0.000 0.989 657 E CA 1.537 57.815 56.400 -0.203 0.000 0.800 657 E CB -0.320 29.277 29.700 -0.171 0.000 0.746 657 E HN 0.265 nan 8.360 nan 0.000 0.452 658 S N 0.710 116.037 115.700 -0.623 0.000 2.368 658 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 658 S C 1.890 176.107 174.600 -0.638 0.000 1.030 658 S CA 1.055 58.691 58.200 -0.940 0.000 0.999 658 S CB -0.201 62.524 63.200 -0.792 0.000 0.844 658 S HN 0.220 nan 8.310 nan 0.000 0.459 659 R N 1.181 121.275 120.500 -0.675 0.000 2.073 659 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 659 R C 1.497 177.615 176.300 -0.304 0.000 1.134 659 R CA 1.770 57.524 56.100 -0.577 0.000 0.952 659 R CB -0.345 29.452 30.300 -0.838 0.000 0.850 659 R HN 0.292 nan 8.270 nan 0.000 0.433 660 D N 0.059 120.316 120.400 -0.238 0.000 2.104 660 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 660 D C 1.614 177.848 176.300 -0.111 0.000 0.994 660 D CA 1.228 55.146 54.000 -0.137 0.000 0.830 660 D CB -0.429 40.314 40.800 -0.096 0.000 0.959 660 D HN 0.210 nan 8.370 nan 0.000 0.452 661 F N 1.457 121.235 119.950 -0.287 0.000 2.095 661 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 661 F C 2.388 178.102 175.800 -0.143 0.000 1.104 661 F CA 1.371 59.227 58.000 -0.239 0.000 1.232 661 F CB -0.347 38.410 39.000 -0.405 0.000 0.987 661 F HN -0.012 nan 8.300 nan 0.000 0.475 662 c N 1.051 119.619 118.600 -0.053 0.000 2.446 662 c HA -0.107 4.463 4.570 -0.001 0.000 0.277 662 c C 2.735 176.776 174.090 -0.083 0.000 1.275 662 c CA 1.041 57.355 56.329 -0.025 0.000 1.727 662 c CB -1.290 41.281 42.510 0.102 0.000 2.010 662 c HN 0.444 nan 8.230 nan 0.000 0.486 663 R N 1.367 121.805 120.500 -0.104 0.000 2.115 663 R HA -0.030 4.309 4.340 -0.001 0.000 0.230 663 R C 2.363 178.599 176.300 -0.108 0.000 1.111 663 R CA 1.347 57.394 56.100 -0.089 0.000 0.976 663 R CB -0.529 29.719 30.300 -0.088 0.000 0.870 663 R HN 0.528 nan 8.270 nan 0.000 0.445 664 A N 1.648 124.377 122.820 -0.152 0.000 1.978 664 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 664 A C 2.123 179.610 177.584 -0.161 0.000 1.170 664 A CA 1.164 53.106 52.037 -0.158 0.000 0.636 664 A CB -0.466 18.416 19.000 -0.197 0.000 0.810 664 A HN 0.190 nan 8.150 nan 0.000 0.448 665 L N -1.791 119.314 121.223 -0.197 0.000 2.376 665 L HA 0.124 4.464 4.340 -0.001 0.000 0.219 665 L C 1.777 178.603 176.870 -0.074 0.000 1.133 665 L CA 0.673 55.440 54.840 -0.121 0.000 0.816 665 L CB -0.280 41.746 42.059 -0.056 0.000 0.933 665 L HN 0.609 nan 8.230 nan 0.000 0.449 666 G N -0.912 107.842 108.800 -0.077 0.000 2.184 666 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.206 666 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.206 666 G C 0.375 175.234 174.900 -0.068 0.000 0.995 666 G CA -0.233 44.823 45.100 -0.074 0.000 0.651 666 G HN 0.500 nan 8.290 nan 0.000 0.511 667 G N -1.147 107.632 108.800 -0.035 0.000 3.099 667 G HA2 0.656 4.616 3.960 -0.001 0.000 0.151 667 G HA3 0.656 4.616 3.960 -0.001 0.000 0.151 667 G C -0.960 173.952 174.900 0.020 0.000 1.265 667 G CA 0.717 45.819 45.100 0.003 0.000 0.981 667 G HN 0.549 nan 8.290 nan 0.000 0.601 668 D N -2.170 118.276 120.400 0.077 0.000 2.710 668 D HA 0.222 4.862 4.640 -0.001 0.000 0.276 668 D C -0.738 175.623 176.300 0.102 0.000 1.267 668 D CA -0.623 53.404 54.000 0.044 0.000 0.772 668 D CB 1.198 42.016 40.800 0.030 0.000 1.299 668 D HN 0.234 nan 8.370 nan 0.000 0.421 669 L N 1.228 122.458 121.223 0.011 0.000 2.490 669 L HA 0.357 4.696 4.340 -0.001 0.000 0.274 669 L C 0.832 177.800 176.870 0.163 0.000 1.201 669 L CA -0.188 54.684 54.840 0.054 0.000 0.869 669 L CB 0.529 42.494 42.059 -0.156 0.000 1.123 669 L HN 0.546 nan 8.230 nan 0.000 0.484 670 A N 3.466 126.439 122.820 0.255 0.000 2.546 670 A HA 0.276 4.596 4.320 -0.001 0.000 0.243 670 A C 0.348 178.045 177.584 0.190 0.000 1.063 670 A CA 0.014 52.240 52.037 0.315 0.000 0.757 670 A CB 0.010 19.180 19.000 0.283 0.000 0.991 670 A HN 0.735 nan 8.150 nan 0.000 0.503 671 S N 2.025 117.874 115.700 0.249 0.000 2.501 671 S HA 0.737 5.207 4.470 -0.001 0.000 0.301 671 S C -0.496 174.197 174.600 0.154 0.000 1.096 671 S CA -0.664 57.620 58.200 0.140 0.000 1.063 671 S CB 1.094 64.383 63.200 0.148 0.000 1.042 671 S HN 0.520 nan 8.310 nan 0.000 0.494 672 I N 3.170 123.783 120.570 0.072 0.000 2.428 672 I HA 0.292 4.462 4.170 -0.001 0.000 0.279 672 I C 0.150 176.402 176.117 0.227 0.000 1.040 672 I CA -0.590 60.798 61.300 0.146 0.000 1.171 672 I CB 0.901 39.019 38.000 0.196 0.000 1.312 672 I HN 0.725 nan 8.210 nan 0.000 0.470 673 N N 4.900 123.723 118.700 0.205 0.000 2.336 673 N HA 0.054 4.794 4.740 -0.001 0.000 0.189 673 N C -0.374 175.229 175.510 0.156 0.000 1.113 673 N CA 0.091 53.247 53.050 0.177 0.000 0.858 673 N CB 0.215 38.790 38.487 0.146 0.000 0.970 673 N HN 0.716 nan 8.380 nan 0.000 0.471 674 N N -1.666 117.130 118.700 0.161 0.000 3.355 674 N HA 0.043 4.783 4.740 -0.001 0.000 0.238 674 N C 0.134 175.709 175.510 0.109 0.000 1.466 674 N CA -0.720 52.401 53.050 0.118 0.000 0.882 674 N CB 0.888 39.435 38.487 0.100 0.000 1.406 674 N HN -0.382 nan 8.380 nan 0.000 0.500 675 K N -0.012 120.431 120.400 0.071 0.000 2.057 675 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 675 K C 0.997 177.638 176.600 0.069 0.000 1.049 675 K CA 1.997 58.315 56.287 0.050 0.000 0.931 675 K CB -0.287 32.226 32.500 0.023 0.000 0.714 675 K HN 0.588 nan 8.250 nan 0.000 0.440 676 E N 0.750 120.999 120.200 0.083 0.000 2.085 676 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 676 E C 1.901 178.585 176.600 0.140 0.000 0.994 676 E CA 1.809 58.269 56.400 0.100 0.000 0.801 676 E CB -0.134 29.624 29.700 0.095 0.000 0.743 676 E HN 0.478 nan 8.360 nan 0.000 0.453 677 E N 0.328 120.633 120.200 0.174 0.000 2.153 677 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 677 E C 2.134 178.775 176.600 0.067 0.000 0.988 677 E CA 0.996 57.547 56.400 0.252 0.000 0.811 677 E CB -0.074 29.828 29.700 0.336 0.000 0.746 677 E HN 0.319 nan 8.360 nan 0.000 0.466 678 Q N 0.896 120.734 119.800 0.064 0.000 2.079 678 Q HA -0.264 4.075 4.340 -0.001 0.000 0.200 678 Q C 2.211 178.251 176.000 0.067 0.000 0.974 678 Q CA 1.510 57.338 55.803 0.041 0.000 0.840 678 Q CB 0.048 28.831 28.738 0.074 0.000 0.898 678 Q HN 0.062 nan 8.270 nan 0.000 0.430 679 Q N -0.046 119.812 119.800 0.096 0.000 2.167 679 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 679 Q C 1.719 177.814 176.000 0.158 0.000 0.970 679 Q CA 2.208 58.099 55.803 0.148 0.000 0.855 679 Q CB -0.360 28.448 28.738 0.118 0.000 0.911 679 Q HN 0.408 nan 8.270 nan 0.000 0.438 680 T N 0.450 115.084 114.554 0.132 0.000 2.746 680 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 680 T C 1.665 176.411 174.700 0.077 0.000 1.039 680 T CA 1.390 63.578 62.100 0.146 0.000 1.142 680 T CB -0.165 68.876 68.868 0.288 0.000 0.866 680 T HN 0.275 nan 8.240 nan 0.000 0.444 681 I N 0.058 120.622 120.570 -0.010 0.000 2.286 681 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 681 I C 2.455 178.521 176.117 -0.085 0.000 1.104 681 I CA 0.988 62.210 61.300 -0.129 0.000 1.397 681 I CB -0.306 37.518 38.000 -0.294 0.000 1.072 681 I HN 0.474 nan 8.210 nan 0.000 0.417 682 W N 2.475 123.683 121.300 -0.154 0.000 2.363 682 W HA -0.200 4.460 4.660 -0.000 0.000 0.296 682 W C 2.175 178.601 176.519 -0.155 0.000 1.212 682 W CA 0.980 58.233 57.345 -0.155 0.000 1.260 682 W CB -0.125 29.277 29.460 -0.096 0.000 1.131 682 W HN 0.053 nan 8.180 nan 0.000 0.530 683 R N 0.695 121.053 120.500 -0.236 0.000 2.148 683 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 683 R C 2.248 178.347 176.300 -0.335 0.000 1.088 683 R CA 0.856 56.757 56.100 -0.331 0.000 0.985 683 R CB -1.114 29.127 30.300 -0.099 0.000 0.880 683 R HN 0.391 nan 8.270 nan 0.000 0.451 684 L N 0.025 121.087 121.223 -0.269 0.000 2.072 684 L HA -0.071 4.269 4.340 -0.001 0.000 0.205 684 L C 2.358 179.004 176.870 -0.373 0.000 1.079 684 L CA 1.000 55.683 54.840 -0.262 0.000 0.752 684 L CB -0.369 41.561 42.059 -0.214 0.000 0.906 684 L HN 0.067 nan 8.230 nan 0.000 0.436 685 I N -0.413 119.866 120.570 -0.484 0.000 2.163 685 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 685 I C 2.519 178.189 176.117 -0.745 0.000 1.085 685 I CA 1.680 62.635 61.300 -0.575 0.000 1.347 685 I CB -0.537 37.110 38.000 -0.588 0.000 1.044 685 I HN 0.273 nan 8.210 nan 0.000 0.408 686 T N 0.836 114.804 114.554 -0.977 0.000 2.684 686 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 686 T C 1.859 176.349 174.700 -0.350 0.000 1.036 686 T CA 1.518 63.130 62.100 -0.813 0.000 1.148 686 T CB -0.317 68.093 68.868 -0.765 0.000 0.863 686 T HN 0.493 nan 8.240 nan 0.000 0.436 687 A N 1.271 123.909 122.820 -0.303 0.000 2.248 687 A HA 0.052 4.372 4.320 -0.001 0.000 0.210 687 A C 2.009 179.506 177.584 -0.145 0.000 1.174 687 A CA 1.401 53.332 52.037 -0.177 0.000 0.750 687 A CB -0.413 18.492 19.000 -0.157 0.000 0.780 687 A HN 0.554 nan 8.150 nan 0.000 0.478 688 S N -2.883 112.713 115.700 -0.173 0.000 2.937 688 S HA 0.426 4.896 4.470 -0.001 0.000 0.252 688 S C 1.019 175.578 174.600 -0.068 0.000 1.022 688 S CA 0.706 58.832 58.200 -0.124 0.000 1.079 688 S CB -0.405 62.703 63.200 -0.155 0.000 1.035 688 S HN 1.747 nan 8.310 nan 0.000 0.594 689 G N 1.518 110.313 108.800 -0.008 0.000 2.379 689 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.297 689 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.297 689 G C 0.356 175.332 174.900 0.127 0.000 1.004 689 G CA 0.476 45.675 45.100 0.165 0.000 0.921 689 G HN 0.673 nan 8.290 nan 0.000 0.511 690 S N -0.366 115.305 115.700 -0.048 0.000 2.677 690 S HA 0.326 4.796 4.470 -0.001 0.000 0.246 690 S C 0.474 175.090 174.600 0.028 0.000 1.005 690 S CA -0.493 57.718 58.200 0.019 0.000 1.062 690 S CB -0.075 63.180 63.200 0.092 0.000 0.778 690 S HN 0.454 nan 8.310 nan 0.000 0.461 691 Y N 1.292 121.558 120.300 -0.057 0.000 2.610 691 Y HA 0.076 4.625 4.550 -0.001 0.000 0.332 691 Y C 1.371 177.243 175.900 -0.047 0.000 1.201 691 Y CA 0.323 58.358 58.100 -0.108 0.000 1.465 691 Y CB -0.312 37.956 38.460 -0.320 0.000 1.283 691 Y HN 0.485 nan 8.280 nan 0.000 0.563 692 H N -1.037 118.187 119.070 0.256 0.000 3.415 692 H HA -0.210 4.345 4.556 -0.000 0.000 0.213 692 H C 0.121 175.489 175.328 0.067 0.000 1.091 692 H CA 0.561 56.698 56.048 0.149 0.000 1.182 692 H CB -0.761 29.070 29.762 0.116 0.000 1.160 692 H HN 0.546 nan 8.280 nan 0.000 0.319 693 K N 1.077 121.575 120.400 0.163 0.000 2.090 693 K HA 0.557 4.877 4.320 -0.001 0.000 0.250 693 K C 0.133 176.641 176.600 -0.154 0.000 1.004 693 K CA -0.520 55.711 56.287 -0.093 0.000 0.919 693 K CB 1.338 33.652 32.500 -0.310 0.000 1.045 693 K HN 0.009 nan 8.250 nan 0.000 0.471 694 L N 2.305 123.298 121.223 -0.384 0.000 2.317 694 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 694 L C -0.922 175.623 176.870 -0.541 0.000 1.024 694 L CA -0.740 53.930 54.840 -0.284 0.000 0.810 694 L CB 0.644 42.546 42.059 -0.262 0.000 1.240 694 L HN 0.427 nan 8.230 nan 0.000 0.427 695 F N -0.274 119.624 119.950 -0.087 0.000 2.576 695 F HA 0.393 4.920 4.527 -0.001 0.000 0.313 695 F C -0.366 175.457 175.800 0.039 0.000 1.078 695 F CA -0.709 57.280 58.000 -0.018 0.000 0.921 695 F CB 1.275 40.299 39.000 0.040 0.000 1.232 695 F HN 0.338 nan 8.300 nan 0.000 0.459 696 W N 3.289 124.804 121.300 0.359 0.000 2.202 696 W HA 0.619 5.279 4.660 -0.001 0.000 0.332 696 W C -0.479 176.190 176.519 0.249 0.000 1.263 696 W CA -0.357 57.163 57.345 0.291 0.000 1.223 696 W CB 0.730 30.347 29.460 0.262 0.000 1.128 696 W HN 0.216 nan 8.180 nan 0.000 0.573 697 L N 1.291 122.832 121.223 0.530 0.000 2.256 697 L HA 0.519 4.859 4.340 -0.001 0.000 0.261 697 L C 1.346 178.428 176.870 0.354 0.000 1.022 697 L CA -0.742 54.254 54.840 0.259 0.000 0.828 697 L CB 1.413 43.461 42.059 -0.019 0.000 1.374 697 L HN 0.661 nan 8.230 nan 0.000 0.436 698 G N 0.392 109.328 108.800 0.226 0.000 2.848 698 G HA2 0.017 3.977 3.960 -0.001 0.000 0.208 698 G HA3 0.017 3.977 3.960 -0.001 0.000 0.208 698 G C 0.356 175.482 174.900 0.377 0.000 1.152 698 G CA -0.129 45.166 45.100 0.326 0.000 0.789 698 G HN 0.172 nan 8.290 nan 0.000 0.531 699 L N 1.692 123.021 121.223 0.177 0.000 2.534 699 L HA 0.377 4.717 4.340 -0.001 0.000 0.271 699 L C 0.422 177.207 176.870 -0.142 0.000 1.178 699 L CA 0.493 55.327 54.840 -0.010 0.000 0.907 699 L CB 0.609 42.595 42.059 -0.120 0.000 1.164 699 L HN -0.013 nan 8.230 nan 0.000 0.482 700 T N 4.183 118.616 114.554 -0.203 0.000 2.993 700 T HA 0.257 4.607 4.350 -0.001 0.000 0.312 700 T C -1.145 173.445 174.700 -0.184 0.000 1.115 700 T CA -0.529 61.308 62.100 -0.439 0.000 1.027 700 T CB 0.430 68.812 68.868 -0.810 0.000 1.116 700 T HN 0.278 nan 8.240 nan 0.000 0.464 701 Y N 3.526 123.702 120.300 -0.208 0.000 2.436 701 Y HA 0.480 5.030 4.550 -0.001 0.000 0.336 701 Y C 1.194 177.041 175.900 -0.087 0.000 1.049 701 Y CA 0.401 58.451 58.100 -0.083 0.000 1.294 701 Y CB 0.852 39.316 38.460 0.006 0.000 1.179 701 Y HN 0.790 nan 8.280 nan 0.000 0.520 702 G N 2.034 110.463 108.800 -0.618 0.000 2.777 702 G HA2 0.001 3.961 3.960 -0.001 0.000 0.211 702 G HA3 0.001 3.961 3.960 -0.001 0.000 0.211 702 G C 0.075 174.747 174.900 -0.380 0.000 1.149 702 G CA 0.352 45.209 45.100 -0.404 0.000 0.785 702 G HN 0.683 nan 8.290 nan 0.000 0.536 703 S N 0.479 115.781 115.700 -0.664 0.000 3.634 703 S HA -0.103 4.366 4.470 -0.001 0.000 0.501 703 S C -2.509 172.100 174.600 0.015 0.000 0.789 703 S CA -0.046 58.100 58.200 -0.090 0.000 1.378 703 S CB -1.066 62.194 63.200 0.100 0.000 0.896 703 S HN 0.376 nan 8.310 nan 0.000 0.703 704 P HA 0.150 nan 4.420 nan 0.000 0.265 704 P C 0.995 178.326 177.300 0.052 0.000 1.193 704 P CA -0.118 62.976 63.100 -0.010 0.000 0.765 704 P CB 0.599 32.275 31.700 -0.041 0.000 0.823 705 S N 1.329 117.070 115.700 0.068 0.000 2.547 705 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 705 S C 1.051 175.609 174.600 -0.069 0.000 0.980 705 S CA 0.718 58.910 58.200 -0.013 0.000 0.941 705 S CB -0.534 62.691 63.200 0.040 0.000 0.763 705 S HN 0.392 nan 8.310 nan 0.000 0.532 706 E N 1.106 121.286 120.200 -0.033 0.000 2.479 706 E HA 0.156 4.505 4.350 -0.001 0.000 0.193 706 E C 1.759 178.342 176.600 -0.028 0.000 1.049 706 E CA 0.452 56.847 56.400 -0.008 0.000 0.870 706 E CB -0.299 29.403 29.700 0.004 0.000 0.944 706 E HN 0.690 nan 8.360 nan 0.000 0.492 707 G N 0.551 109.283 108.800 -0.113 0.000 2.509 707 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 707 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 707 G C 0.440 175.182 174.900 -0.263 0.000 1.124 707 G CA -0.100 44.886 45.100 -0.191 0.000 0.776 707 G HN 0.069 nan 8.290 nan 0.000 0.547 708 F N 1.411 121.276 119.950 -0.141 0.000 2.443 708 F HA 0.460 4.987 4.527 -0.001 0.000 0.353 708 F C 1.073 176.771 175.800 -0.171 0.000 1.101 708 F CA 0.066 57.985 58.000 -0.135 0.000 1.226 708 F CB 1.438 40.389 39.000 -0.082 0.000 1.140 708 F HN -0.004 nan 8.300 nan 0.000 0.557 709 T N -1.004 113.537 114.554 -0.021 0.000 2.838 709 T HA 0.500 4.850 4.350 -0.001 0.000 0.292 709 T C -0.740 173.833 174.700 -0.212 0.000 1.113 709 T CA -1.115 60.918 62.100 -0.112 0.000 1.008 709 T CB 0.926 69.797 68.868 0.004 0.000 1.259 709 T HN 0.480 nan 8.240 nan 0.000 0.520 710 W N 0.019 121.373 121.300 0.090 0.000 2.030 710 W HA 0.515 5.175 4.660 -0.000 0.000 0.371 710 W C 2.355 178.909 176.519 0.059 0.000 1.456 710 W CA -0.153 57.232 57.345 0.067 0.000 1.570 710 W CB 0.612 30.098 29.460 0.043 0.000 1.249 710 W HN 0.784 nan 8.180 nan 0.000 0.677 711 S N 0.393 116.315 115.700 0.370 0.000 2.387 711 S HA -0.256 4.214 4.470 -0.001 0.000 0.230 711 S C 1.262 175.951 174.600 0.148 0.000 1.035 711 S CA 2.126 60.449 58.200 0.206 0.000 1.014 711 S CB -0.537 62.766 63.200 0.170 0.000 0.836 711 S HN 0.563 nan 8.310 nan 0.000 0.466 712 D N -1.096 119.399 120.400 0.158 0.000 2.328 712 D HA 0.260 4.900 4.640 -0.001 0.000 0.221 712 D C 1.264 177.627 176.300 0.105 0.000 1.072 712 D CA 0.860 54.924 54.000 0.107 0.000 0.850 712 D CB -0.494 40.358 40.800 0.086 0.000 0.922 712 D HN 0.499 nan 8.370 nan 0.000 0.516 713 G N 0.393 109.268 108.800 0.126 0.000 2.234 713 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.235 713 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.235 713 G C 0.458 175.429 174.900 0.119 0.000 0.997 713 G CA 0.237 45.395 45.100 0.097 0.000 0.623 713 G HN 0.802 nan 8.290 nan 0.000 0.514 714 S N 2.184 117.987 115.700 0.171 0.000 2.558 714 S HA 0.471 4.941 4.470 -0.001 0.000 0.291 714 S C -1.466 173.269 174.600 0.224 0.000 1.306 714 S CA -0.135 58.183 58.200 0.197 0.000 1.056 714 S CB 1.337 64.675 63.200 0.231 0.000 0.836 714 S HN 0.583 nan 8.310 nan 0.000 0.504 715 P HA 0.173 nan 4.420 nan 0.000 0.272 715 P C -0.691 176.725 177.300 0.194 0.000 1.223 715 P CA -0.529 62.651 63.100 0.133 0.000 0.784 715 P CB 0.511 32.275 31.700 0.106 0.000 0.923 716 V N 2.524 122.489 119.914 0.085 0.000 2.406 716 V HA 0.082 4.201 4.120 -0.001 0.000 0.272 716 V C 1.657 177.857 176.094 0.177 0.000 1.043 716 V CA 0.417 62.787 62.300 0.116 0.000 0.915 716 V CB 0.444 32.203 31.823 -0.106 0.000 0.988 716 V HN 0.774 nan 8.190 nan 0.000 0.466 717 S N 4.593 120.450 115.700 0.262 0.000 2.612 717 S HA 0.127 4.596 4.470 -0.001 0.000 0.193 717 S C 0.637 175.356 174.600 0.197 0.000 0.898 717 S CA 0.022 58.341 58.200 0.197 0.000 0.872 717 S CB -0.355 62.960 63.200 0.192 0.000 0.843 717 S HN 0.550 nan 8.310 nan 0.000 0.611 718 Y N 3.051 123.426 120.300 0.125 0.000 2.578 718 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 718 Y C 0.015 175.961 175.900 0.075 0.000 1.231 718 Y CA 0.109 58.261 58.100 0.086 0.000 1.461 718 Y CB 0.291 38.792 38.460 0.068 0.000 1.323 718 Y HN 0.431 nan 8.280 nan 0.000 0.590 719 E N 3.243 123.006 120.200 -0.728 0.000 2.343 719 E HA 0.165 4.515 4.350 -0.001 0.000 0.278 719 E C -1.467 174.708 176.600 -0.708 0.000 0.910 719 E CA -0.835 55.230 56.400 -0.559 0.000 0.757 719 E CB 1.550 31.140 29.700 -0.183 0.000 1.218 719 E HN 0.523 nan 8.360 nan 0.000 0.435 720 N N 2.444 120.804 118.700 -0.567 0.000 2.622 720 N HA 0.156 4.896 4.740 -0.001 0.000 0.293 720 N C -1.813 173.560 175.510 -0.228 0.000 1.788 720 N CA -0.392 52.463 53.050 -0.325 0.000 0.860 720 N CB 0.329 38.710 38.487 -0.177 0.000 1.388 720 N HN 0.370 nan 8.380 nan 0.000 0.496 721 W N 1.538 122.759 121.300 -0.131 0.000 2.158 721 W HA 0.491 5.151 4.660 -0.000 0.000 0.339 721 W C 1.212 177.698 176.519 -0.056 0.000 1.294 721 W CA -0.519 56.757 57.345 -0.115 0.000 1.231 721 W CB 0.504 29.868 29.460 -0.160 0.000 1.143 721 W HN 0.153 nan 8.180 nan 0.000 0.571 722 A N 2.643 125.607 122.820 0.240 0.000 2.346 722 A HA 0.109 4.428 4.320 -0.001 0.000 0.255 722 A C -0.991 176.706 177.584 0.187 0.000 1.113 722 A CA -0.528 51.616 52.037 0.178 0.000 0.798 722 A CB -0.232 18.862 19.000 0.158 0.000 1.073 722 A HN 0.644 nan 8.150 nan 0.000 0.502 723 Y N 0.274 120.611 120.300 0.062 0.000 2.721 723 Y HA 0.315 4.864 4.550 -0.001 0.000 0.329 723 Y C 1.430 177.349 175.900 0.032 0.000 1.211 723 Y CA 1.312 59.437 58.100 0.041 0.000 1.512 723 Y CB 0.022 38.499 38.460 0.028 0.000 1.249 723 Y HN 1.484 nan 8.280 nan 0.000 0.549 724 G N 3.638 112.118 108.800 -0.533 0.000 2.199 724 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 724 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 724 G C 0.019 174.805 174.900 -0.190 0.000 0.982 724 G CA 0.200 45.058 45.100 -0.403 0.000 0.632 724 G HN 0.569 nan 8.290 nan 0.000 0.529 725 E N 1.395 121.524 120.200 -0.118 0.000 2.248 725 E HA 0.481 4.830 4.350 -0.001 0.000 0.272 725 E C -2.064 174.227 176.600 -0.515 0.000 1.008 725 E CA -1.627 54.678 56.400 -0.158 0.000 0.856 725 E CB 1.835 31.598 29.700 0.105 0.000 1.120 725 E HN 0.289 nan 8.360 nan 0.000 0.397 726 P HA 0.203 nan 4.420 nan 0.000 0.276 726 P C -0.197 177.039 177.300 -0.107 0.000 1.261 726 P CA -0.151 62.483 63.100 -0.777 0.000 0.800 726 P CB 0.935 31.706 31.700 -1.549 0.000 1.066 727 N N -0.817 117.932 118.700 0.081 0.000 1.895 727 N HA -0.029 4.711 4.740 -0.001 0.000 0.243 727 N C 0.605 176.103 175.510 -0.019 0.000 1.350 727 N CA 0.091 53.158 53.050 0.028 0.000 0.789 727 N CB -1.178 37.282 38.487 -0.044 0.000 1.195 727 N HN 0.057 nan 8.380 nan 0.000 0.489 728 N N 0.623 119.383 118.700 0.100 0.000 2.331 728 N HA -0.057 4.683 4.740 -0.001 0.000 0.180 728 N C 1.314 176.856 175.510 0.054 0.000 1.019 728 N CA 1.317 54.405 53.050 0.064 0.000 0.881 728 N CB -0.482 38.071 38.487 0.111 0.000 0.972 728 N HN 0.581 nan 8.380 nan 0.000 0.435 729 Y N 0.438 120.776 120.300 0.064 0.000 2.403 729 Y HA -0.075 4.474 4.550 -0.000 0.000 0.291 729 Y C 1.493 177.397 175.900 0.007 0.000 1.143 729 Y CA 0.860 58.979 58.100 0.031 0.000 1.257 729 Y CB -0.657 37.804 38.460 0.003 0.000 0.984 729 Y HN 0.065 nan 8.280 nan 0.000 0.550 730 Q N 0.979 120.252 119.800 -0.878 0.000 2.437 730 Q HA -0.066 4.274 4.340 -0.001 0.000 0.210 730 Q C -0.050 175.783 176.000 -0.278 0.000 0.972 730 Q CA 0.167 55.557 55.803 -0.689 0.000 0.903 730 Q CB -0.274 28.062 28.738 -0.671 0.000 0.967 730 Q HN 0.492 nan 8.270 nan 0.000 0.486 731 N N 1.283 119.878 118.700 -0.175 0.000 2.411 731 N HA -0.039 4.701 4.740 -0.001 0.000 0.265 731 N C -0.779 174.691 175.510 -0.066 0.000 1.266 731 N CA 0.364 53.353 53.050 -0.101 0.000 0.889 731 N CB 0.838 39.283 38.487 -0.071 0.000 1.069 731 N HN -0.054 nan 8.380 nan 0.000 0.476 732 V N 3.760 123.649 119.914 -0.043 0.000 2.397 732 V HA 0.019 4.139 4.120 -0.001 0.000 0.262 732 V C 1.309 177.363 176.094 -0.067 0.000 1.047 732 V CA 0.358 62.651 62.300 -0.013 0.000 1.003 732 V CB 0.762 32.649 31.823 0.107 0.000 1.037 732 V HN 0.609 nan 8.190 nan 0.000 0.480 733 E N 3.208 123.279 120.200 -0.214 0.000 2.391 733 E HA 0.158 4.508 4.350 -0.001 0.000 0.206 733 E C -0.465 175.683 176.600 -0.753 0.000 0.851 733 E CA 0.479 56.565 56.400 -0.523 0.000 1.059 733 E CB 0.704 29.921 29.700 -0.806 0.000 1.065 733 E HN 0.693 nan 8.360 nan 0.000 0.512 734 Y N -0.446 119.805 120.300 -0.081 0.000 2.377 734 Y HA 0.385 4.935 4.550 -0.001 0.000 0.339 734 Y C 0.163 175.927 175.900 -0.227 0.000 1.011 734 Y CA -0.921 57.120 58.100 -0.100 0.000 1.093 734 Y CB 1.504 39.918 38.460 -0.077 0.000 1.201 734 Y HN -0.166 nan 8.280 nan 0.000 0.455 735 c N 1.217 119.768 118.600 -0.082 0.000 2.889 735 c HA 0.843 5.412 4.570 -0.001 0.000 0.307 735 c C 0.577 174.731 174.090 0.107 0.000 1.251 735 c CA -1.010 55.126 56.329 -0.321 0.000 1.593 735 c CB 1.723 43.662 42.510 -0.951 0.000 2.104 735 c HN 1.060 nan 8.230 nan 0.000 0.476 736 G N 0.928 109.791 108.800 0.104 0.000 2.367 736 G HA2 0.641 4.601 3.960 -0.001 0.000 0.314 736 G HA3 0.641 4.601 3.960 -0.001 0.000 0.314 736 G C -0.948 174.171 174.900 0.366 0.000 1.130 736 G CA -0.145 45.079 45.100 0.207 0.000 0.864 736 G HN 0.862 nan 8.290 nan 0.000 0.486 737 E N 0.852 121.192 120.200 0.233 0.000 2.277 737 E HA 0.614 4.963 4.350 -0.001 0.000 0.266 737 E C -1.492 175.189 176.600 0.134 0.000 0.901 737 E CA -1.070 55.411 56.400 0.134 0.000 0.782 737 E CB 2.347 31.949 29.700 -0.163 0.000 1.228 737 E HN 0.336 nan 8.360 nan 0.000 0.424 738 L N 1.564 122.887 121.223 0.166 0.000 2.295 738 L HA 0.413 4.753 4.340 -0.001 0.000 0.285 738 L C -0.647 176.372 176.870 0.249 0.000 1.035 738 L CA -0.384 54.605 54.840 0.247 0.000 0.806 738 L CB 1.298 43.496 42.059 0.232 0.000 1.214 738 L HN 0.648 nan 8.230 nan 0.000 0.426 739 K N 3.573 124.109 120.400 0.226 0.000 2.263 739 K HA 0.382 4.701 4.320 -0.001 0.000 0.282 739 K C 0.849 177.595 176.600 0.244 0.000 1.089 739 K CA -0.063 56.337 56.287 0.187 0.000 0.907 739 K CB 0.779 33.353 32.500 0.124 0.000 1.148 739 K HN 0.909 nan 8.250 nan 0.000 0.470 740 G N 3.981 112.978 108.800 0.328 0.000 3.302 740 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.220 740 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.220 740 G C -0.164 174.958 174.900 0.371 0.000 1.297 740 G CA -0.014 45.304 45.100 0.362 0.000 1.213 740 G HN 0.793 nan 8.290 nan 0.000 0.508 741 D N -1.745 118.844 120.400 0.315 0.000 2.487 741 D HA 0.349 4.988 4.640 -0.001 0.000 0.262 741 D C -1.919 174.401 176.300 0.033 0.000 1.130 741 D CA -2.409 51.786 54.000 0.325 0.000 1.038 741 D CB 0.488 41.472 40.800 0.307 0.000 1.142 741 D HN -0.175 nan 8.370 nan 0.000 0.575 742 P HA -0.144 nan 4.420 nan 0.000 0.220 742 P C 1.255 178.275 177.300 -0.466 0.000 1.144 742 P CA 1.989 64.663 63.100 -0.710 0.000 0.800 742 P CB -0.132 31.330 31.700 -0.396 0.000 0.772 743 T N -4.976 109.449 114.554 -0.215 0.000 2.904 743 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 743 T C 1.251 175.859 174.700 -0.154 0.000 1.059 743 T CA 0.634 62.637 62.100 -0.163 0.000 1.137 743 T CB -0.863 67.954 68.868 -0.085 0.000 0.879 743 T HN -0.119 nan 8.240 nan 0.000 0.467 744 M N 2.007 121.551 119.600 -0.093 0.000 2.612 744 M HA -0.164 4.316 4.480 -0.001 0.000 0.194 744 M C 0.382 176.700 176.300 0.031 0.000 0.530 744 M CA 0.782 56.086 55.300 0.006 0.000 0.548 744 M CB -3.009 29.567 32.600 -0.039 0.000 2.013 744 M HN 0.785 nan 8.290 nan 0.000 0.711 745 S N -0.610 115.093 115.700 0.005 0.000 2.603 745 S HA 0.551 5.020 4.470 -0.001 0.000 0.268 745 S C -0.159 174.575 174.600 0.223 0.000 1.317 745 S CA -0.522 57.656 58.200 -0.036 0.000 1.012 745 S CB 1.136 64.305 63.200 -0.050 0.000 0.926 745 S HN 0.393 nan 8.310 nan 0.000 0.539 746 W N 1.121 122.433 121.300 0.020 0.000 2.578 746 W HA 0.624 5.283 4.660 -0.000 0.000 0.346 746 W C 0.117 176.653 176.519 0.028 0.000 1.075 746 W CA -1.215 56.154 57.345 0.040 0.000 1.233 746 W CB 0.742 30.234 29.460 0.054 0.000 1.358 746 W HN 0.833 nan 8.180 nan 0.000 0.574 747 N N 1.571 120.432 118.700 0.268 0.000 2.260 747 N HA 0.157 4.897 4.740 -0.001 0.000 0.293 747 N C -1.504 174.092 175.510 0.143 0.000 1.058 747 N CA -0.442 52.697 53.050 0.149 0.000 0.824 747 N CB 1.510 40.041 38.487 0.074 0.000 1.551 747 N HN 0.347 nan 8.380 nan 0.000 0.475 748 D N 3.333 123.801 120.400 0.113 0.000 2.256 748 D HA 0.391 5.031 4.640 -0.001 0.000 0.250 748 D C -0.175 176.202 176.300 0.129 0.000 1.093 748 D CA -0.193 53.880 54.000 0.120 0.000 0.882 748 D CB 1.246 42.084 40.800 0.064 0.000 1.185 748 D HN 0.586 nan 8.370 nan 0.000 0.437 749 I N 0.734 121.445 120.570 0.235 0.000 3.195 749 I HA 0.214 4.384 4.170 -0.001 0.000 0.313 749 I C -0.724 175.662 176.117 0.448 0.000 1.237 749 I CA -1.048 60.427 61.300 0.292 0.000 0.963 749 I CB 2.277 40.360 38.000 0.138 0.000 1.278 749 I HN 0.339 nan 8.210 nan 0.000 0.460 750 N N 2.491 121.488 118.700 0.495 0.000 2.412 750 N HA -0.014 4.726 4.740 -0.001 0.000 0.258 750 N C 0.703 176.425 175.510 0.354 0.000 1.236 750 N CA 0.233 53.473 53.050 0.317 0.000 0.882 750 N CB 0.820 39.448 38.487 0.235 0.000 1.066 750 N HN 0.690 nan 8.380 nan 0.000 0.465 751 c N 2.750 121.378 118.600 0.046 0.000 2.419 751 c HA -0.051 4.519 4.570 -0.001 0.000 0.283 751 c C 2.049 176.186 174.090 0.078 0.000 1.373 751 c CA 0.229 56.474 56.329 -0.139 0.000 1.781 751 c CB -0.941 41.300 42.510 -0.449 0.000 1.886 751 c HN 0.759 nan 8.230 nan 0.000 0.520 752 E N -0.469 119.810 120.200 0.133 0.000 2.204 752 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 752 E C 0.607 177.323 176.600 0.193 0.000 0.989 752 E CA 0.359 56.832 56.400 0.121 0.000 0.824 752 E CB -0.136 29.566 29.700 0.003 0.000 0.756 752 E HN 0.712 nan 8.360 nan 0.000 0.477 753 H N 0.428 119.705 119.070 0.344 0.000 2.998 753 H HA 0.009 4.564 4.556 -0.001 0.000 0.353 753 H C 0.185 175.761 175.328 0.413 0.000 1.099 753 H CA 0.644 56.889 56.048 0.329 0.000 1.393 753 H CB 0.396 30.315 29.762 0.263 0.000 1.343 753 H HN 0.044 nan 8.280 nan 0.000 0.609 754 L N 3.659 125.094 121.223 0.354 0.000 2.282 754 L HA 0.271 4.611 4.340 -0.001 0.000 0.288 754 L C 0.478 177.390 176.870 0.069 0.000 1.033 754 L CA -0.359 54.635 54.840 0.256 0.000 0.807 754 L CB 0.720 42.866 42.059 0.145 0.000 1.209 754 L HN 0.531 nan 8.230 nan 0.000 0.423 755 N N 1.410 120.129 118.700 0.032 0.000 2.774 755 N HA 0.407 5.147 4.740 -0.001 0.000 0.264 755 N C -0.923 174.608 175.510 0.036 0.000 1.415 755 N CA -0.736 52.166 53.050 -0.247 0.000 0.815 755 N CB 1.564 39.502 38.487 -0.916 0.000 1.514 755 N HN 0.453 nan 8.380 nan 0.000 0.523 756 N N -0.082 118.543 118.700 -0.126 0.000 2.328 756 N HA 0.391 5.131 4.740 -0.001 0.000 0.277 756 N C -0.371 175.362 175.510 0.372 0.000 1.286 756 N CA 0.191 53.220 53.050 -0.035 0.000 0.949 756 N CB 0.583 38.720 38.487 -0.584 0.000 1.136 756 N HN 0.595 nan 8.380 nan 0.000 0.550 757 W N -1.538 119.931 121.300 0.283 0.000 2.982 757 W HA 0.653 5.312 4.660 -0.001 0.000 0.344 757 W C -2.176 174.617 176.519 0.455 0.000 1.215 757 W CA -0.808 56.776 57.345 0.398 0.000 1.182 757 W CB 0.195 29.830 29.460 0.291 0.000 1.437 757 W HN 0.185 nan 8.180 nan 0.000 0.570 758 I N 2.398 123.301 120.570 0.554 0.000 2.582 758 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 758 I C -0.555 175.862 176.117 0.499 0.000 1.066 758 I CA -0.677 60.842 61.300 0.365 0.000 1.053 758 I CB 1.685 39.755 38.000 0.118 0.000 1.241 758 I HN 0.558 nan 8.210 nan 0.000 0.421 759 c N 3.467 122.394 118.600 0.545 0.000 2.486 759 c HA 0.706 5.275 4.570 -0.001 0.000 0.348 759 c C -0.273 174.186 174.090 0.615 0.000 1.203 759 c CA -0.449 56.213 56.329 0.554 0.000 1.911 759 c CB 1.582 44.469 42.510 0.628 0.000 2.340 759 c HN 0.835 nan 8.230 nan 0.000 0.511 760 Q N 0.977 121.088 119.800 0.519 0.000 2.421 760 Q HA 0.888 5.228 4.340 -0.001 0.000 0.280 760 Q C -1.764 174.347 176.000 0.186 0.000 1.085 760 Q CA -0.557 55.463 55.803 0.361 0.000 0.807 760 Q CB 1.805 30.707 28.738 0.274 0.000 1.405 760 Q HN 0.732 nan 8.270 nan 0.000 0.419 761 I N 0.998 121.538 120.570 -0.049 0.000 2.894 761 I HA 0.222 4.392 4.170 -0.001 0.000 0.302 761 I C -0.777 175.202 176.117 -0.230 0.000 1.188 761 I CA -1.282 59.898 61.300 -0.199 0.000 1.014 761 I CB 2.652 40.359 38.000 -0.487 0.000 1.242 761 I HN 0.631 nan 8.210 nan 0.000 0.430 762 Q N 3.518 123.207 119.800 -0.185 0.000 2.327 762 Q HA 0.283 4.623 4.340 -0.001 0.000 0.254 762 Q C -0.477 175.413 176.000 -0.184 0.000 0.952 762 Q CA -0.101 55.608 55.803 -0.156 0.000 0.884 762 Q CB 0.935 29.607 28.738 -0.109 0.000 1.224 762 Q HN 0.412 nan 8.270 nan 0.000 0.422 763 K N -0.145 120.162 120.400 -0.156 0.000 2.286 763 K HA 0.141 4.460 4.320 -0.001 0.000 0.256 763 K C 0.993 177.518 176.600 -0.126 0.000 0.999 763 K CA 0.749 56.948 56.287 -0.146 0.000 0.908 763 K CB 0.112 32.549 32.500 -0.105 0.000 0.981 763 K HN 0.886 nan 8.250 nan 0.000 0.500 764 G N 0.206 108.935 108.800 -0.118 0.000 2.220 764 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.269 764 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.269 764 G C -0.077 174.756 174.900 -0.111 0.000 0.977 764 G CA 0.217 45.259 45.100 -0.097 0.000 0.634 764 G HN 0.452 nan 8.290 nan 0.000 0.539 765 Q N 0.417 120.127 119.800 -0.151 0.000 2.266 765 Q HA 0.633 4.973 4.340 -0.001 0.000 0.261 765 Q C -0.360 175.513 176.000 -0.212 0.000 0.985 765 Q CA -0.023 55.682 55.803 -0.163 0.000 0.873 765 Q CB 1.823 30.459 28.738 -0.170 0.000 1.306 765 Q HN 0.263 nan 8.270 nan 0.000 0.447 766 T N 2.348 116.798 114.554 -0.173 0.000 2.829 766 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 766 T C -2.036 172.572 174.700 -0.155 0.000 0.999 766 T CA -1.150 60.847 62.100 -0.172 0.000 0.983 766 T CB 1.256 70.063 68.868 -0.102 0.000 0.968 766 T HN 0.322 nan 8.240 nan 0.000 0.446 767 P HA 0.000 nan 4.420 nan 0.000 0.216 767 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 767 P CB 0.000 31.753 31.700 0.088 0.000 0.726