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 1egg_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 QTPK 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 0.000 176.101 176.117 -0.027 0.000 1.063 625 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 625 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 626 P HA 0.250 nan 4.420 nan 0.000 0.262 626 P C -1.321 175.952 177.300 -0.045 0.000 1.182 626 P CA 0.228 63.301 63.100 -0.044 0.000 0.761 626 P CB 0.420 32.092 31.700 -0.046 0.000 0.795 627 K N 1.284 121.651 120.400 -0.056 0.000 2.495 627 K HA 0.523 4.843 4.320 -0.000 0.000 0.268 627 K C -1.062 175.491 176.600 -0.079 0.000 1.008 627 K CA -0.801 55.455 56.287 -0.052 0.000 0.882 627 K CB 1.505 33.983 32.500 -0.036 0.000 1.443 627 K HN 0.306 nan 8.250 nan 0.000 0.447 628 c N 2.336 120.897 118.600 -0.065 0.000 2.463 628 c HA 0.320 4.890 4.570 -0.000 0.000 0.380 628 c C -1.458 172.579 174.090 -0.090 0.000 1.264 628 c CA -0.962 55.312 56.329 -0.091 0.000 2.161 628 c CB -0.230 42.269 42.510 -0.019 0.000 2.515 628 c HN 0.627 nan 8.230 nan 0.000 0.565 629 P HA 0.046 nan 4.420 nan 0.000 0.293 629 P C -0.311 177.006 177.300 0.029 0.000 1.285 629 P CA -0.093 62.902 63.100 -0.175 0.000 0.775 629 P CB 0.231 31.656 31.700 -0.457 0.000 1.351 630 E N 0.912 121.176 120.200 0.107 0.000 2.522 630 E HA -0.029 4.321 4.350 -0.000 0.000 0.268 630 E C -0.761 176.020 176.600 0.301 0.000 1.114 630 E CA 0.771 57.287 56.400 0.194 0.000 1.074 630 E CB -2.195 27.625 29.700 0.200 0.000 1.070 630 E HN 0.220 nan 8.360 nan 0.000 0.448 631 D N 0.533 121.063 120.400 0.217 0.000 3.617 631 D HA -0.210 4.429 4.640 -0.000 0.000 0.226 631 D C -1.216 175.242 176.300 0.263 0.000 1.125 631 D CA 0.831 54.938 54.000 0.179 0.000 1.083 631 D CB -0.745 40.101 40.800 0.076 0.000 0.833 631 D HN 0.384 nan 8.370 nan 0.000 0.399 632 W N 0.831 122.117 121.300 -0.022 0.000 2.739 632 W HA 0.544 5.203 4.660 -0.001 0.000 0.331 632 W C 0.810 177.322 176.519 -0.012 0.000 1.049 632 W CA -1.067 56.267 57.345 -0.017 0.000 1.234 632 W CB 1.540 30.990 29.460 -0.016 0.000 1.404 632 W HN 0.331 nan 8.180 nan 0.000 0.477 633 G N 2.278 111.182 108.800 0.174 0.000 2.202 633 G HA2 0.380 4.340 3.960 -0.000 0.000 0.251 633 G HA3 0.380 4.340 3.960 -0.000 0.000 0.251 633 G C -0.169 174.832 174.900 0.168 0.000 1.219 633 G CA -0.112 45.076 45.100 0.146 0.000 0.943 633 G HN 0.654 nan 8.290 nan 0.000 0.465 634 A N 2.810 125.696 122.820 0.110 0.000 2.309 634 A HA 0.634 4.953 4.320 -0.000 0.000 0.298 634 A C 0.725 178.359 177.584 0.083 0.000 1.165 634 A CA -0.294 51.781 52.037 0.063 0.000 0.821 634 A CB 1.117 20.140 19.000 0.038 0.000 1.102 634 A HN 1.019 nan 8.150 nan 0.000 0.500 635 S N 2.056 117.792 115.700 0.059 0.000 2.400 635 S HA 0.278 4.747 4.470 -0.000 0.000 0.295 635 S C 1.540 176.177 174.600 0.061 0.000 1.113 635 S CA -0.081 58.183 58.200 0.106 0.000 1.064 635 S CB -0.131 63.142 63.200 0.123 0.000 0.990 635 S HN 1.300 nan 8.310 nan 0.000 0.502 636 S N 5.928 121.666 115.700 0.064 0.000 2.389 636 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 636 S C 1.572 176.193 174.600 0.035 0.000 1.048 636 S CA 0.905 59.131 58.200 0.044 0.000 1.117 636 S CB -0.423 62.804 63.200 0.045 0.000 1.020 636 S HN 0.751 nan 8.310 nan 0.000 0.430 637 R N 2.454 122.981 120.500 0.044 0.000 2.310 637 R HA 0.289 4.629 4.340 -0.000 0.000 0.202 637 R C 1.084 177.405 176.300 0.035 0.000 0.933 637 R CA 0.774 56.895 56.100 0.036 0.000 1.054 637 R CB -0.861 29.462 30.300 0.039 0.000 0.985 637 R HN 0.841 nan 8.270 nan 0.000 0.489 638 T N -3.472 111.105 114.554 0.038 0.000 2.807 638 T HA 0.257 4.606 4.350 -0.000 0.000 0.277 638 T C 0.998 175.697 174.700 -0.001 0.000 1.006 638 T CA -0.282 61.837 62.100 0.030 0.000 1.006 638 T CB 1.668 70.572 68.868 0.059 0.000 1.274 638 T HN -0.021 nan 8.240 nan 0.000 0.569 639 S N -0.629 115.061 115.700 -0.016 0.000 2.556 639 S HA 0.322 4.791 4.470 -0.000 0.000 0.216 639 S C 0.493 175.033 174.600 -0.100 0.000 0.970 639 S CA -0.662 57.509 58.200 -0.048 0.000 0.912 639 S CB -0.716 62.460 63.200 -0.040 0.000 0.790 639 S HN 0.574 nan 8.310 nan 0.000 0.504 640 L N 1.595 122.739 121.223 -0.132 0.000 2.375 640 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 640 L C -0.432 176.171 176.870 -0.446 0.000 1.107 640 L CA -0.898 53.754 54.840 -0.314 0.000 0.806 640 L CB 1.112 42.938 42.059 -0.389 0.000 1.146 640 L HN 0.260 nan 8.230 nan 0.000 0.447 641 c N 1.836 120.127 118.600 -0.515 0.000 2.498 641 c HA 0.690 5.259 4.570 -0.000 0.000 0.316 641 c C -0.426 173.499 174.090 -0.276 0.000 1.209 641 c CA -0.824 55.334 56.329 -0.284 0.000 1.518 641 c CB 1.062 43.514 42.510 -0.096 0.000 2.147 641 c HN 0.420 nan 8.230 nan 0.000 0.483 642 F N 1.539 121.692 119.950 0.338 0.000 2.561 642 F HA 0.736 5.263 4.527 -0.000 0.000 0.321 642 F C 0.109 175.922 175.800 0.021 0.000 1.065 642 F CA -0.840 57.307 58.000 0.245 0.000 0.934 642 F CB 1.465 40.519 39.000 0.091 0.000 1.215 642 F HN 0.435 nan 8.300 nan 0.000 0.471 643 K N 2.703 123.071 120.400 -0.053 0.000 2.553 643 K HA 0.550 4.870 4.320 -0.000 0.000 0.250 643 K C -1.819 174.479 176.600 -0.503 0.000 0.953 643 K CA -0.502 55.428 56.287 -0.595 0.000 0.800 643 K CB 1.517 33.069 32.500 -1.580 0.000 1.243 643 K HN 0.661 nan 8.250 nan 0.000 0.435 644 L N 4.060 124.964 121.223 -0.532 0.000 2.371 644 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 644 L C -0.785 175.659 176.870 -0.710 0.000 1.124 644 L CA -0.509 54.072 54.840 -0.431 0.000 0.816 644 L CB 0.415 42.283 42.059 -0.318 0.000 1.129 644 L HN 0.624 nan 8.230 nan 0.000 0.448 645 Y N 1.519 121.559 120.300 -0.434 0.000 2.594 645 Y HA 0.477 5.027 4.550 -0.001 0.000 0.338 645 Y C 0.113 175.558 175.900 -0.758 0.000 1.019 645 Y CA -0.561 57.048 58.100 -0.819 0.000 1.306 645 Y CB 1.604 39.036 38.460 -1.714 0.000 1.094 645 Y HN 0.579 nan 8.280 nan 0.000 0.534 646 A N 2.814 125.437 122.820 -0.328 0.000 3.297 646 A HA 0.329 4.649 4.320 -0.000 0.000 0.304 646 A C 0.487 177.957 177.584 -0.190 0.000 0.963 646 A CA -0.716 51.159 52.037 -0.271 0.000 0.935 646 A CB -0.008 18.872 19.000 -0.201 0.000 1.093 646 A HN 0.770 nan 8.150 nan 0.000 0.480 647 K N 0.796 121.085 120.400 -0.185 0.000 2.633 647 K HA 0.259 4.579 4.320 -0.000 0.000 0.193 647 K C 0.891 177.467 176.600 -0.041 0.000 1.033 647 K CA 0.700 56.936 56.287 -0.085 0.000 0.980 647 K CB -0.125 32.350 32.500 -0.040 0.000 0.800 647 K HN 1.129 nan 8.250 nan 0.000 0.493 648 G N 0.803 109.564 108.800 -0.065 0.000 2.515 648 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 648 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 648 G C -0.120 174.754 174.900 -0.044 0.000 1.274 648 G CA -0.694 44.385 45.100 -0.034 0.000 0.874 648 G HN 0.014 nan 8.290 nan 0.000 0.631 649 K N -0.613 119.738 120.400 -0.083 0.000 2.074 649 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 649 K C 1.768 178.240 176.600 -0.213 0.000 1.048 649 K CA 2.032 58.208 56.287 -0.185 0.000 0.926 649 K CB -0.163 32.159 32.500 -0.295 0.000 0.713 649 K HN 0.649 nan 8.250 nan 0.000 0.444 650 H N -0.049 119.027 119.070 0.011 0.000 2.553 650 H HA 0.048 4.604 4.556 -0.001 0.000 0.269 650 H C 0.670 176.023 175.328 0.042 0.000 1.011 650 H CA 0.353 56.416 56.048 0.025 0.000 1.150 650 H CB 0.349 30.122 29.762 0.020 0.000 1.339 650 H HN 0.125 nan 8.280 nan 0.000 0.604 651 E N 0.046 120.314 120.200 0.112 0.000 2.601 651 E HA 0.100 4.450 4.350 -0.000 0.000 0.219 651 E C 0.206 176.926 176.600 0.199 0.000 0.964 651 E CA -0.057 56.423 56.400 0.133 0.000 1.050 651 E CB 0.624 30.384 29.700 0.101 0.000 1.068 651 E HN 0.411 nan 8.360 nan 0.000 0.496 652 K N 1.152 121.640 120.400 0.147 0.000 2.285 652 K HA 0.142 4.462 4.320 -0.000 0.000 0.255 652 K C 0.479 177.212 176.600 0.222 0.000 1.000 652 K CA 0.596 57.011 56.287 0.213 0.000 0.887 652 K CB 0.670 33.220 32.500 0.082 0.000 0.997 652 K HN -0.163 nan 8.250 nan 0.000 0.510 653 K N -0.296 120.259 120.400 0.258 0.000 2.430 653 K HA 0.239 4.559 4.320 -0.000 0.000 0.268 653 K C -0.666 176.141 176.600 0.346 0.000 1.043 653 K CA -0.808 55.559 56.287 0.132 0.000 0.899 653 K CB 1.729 34.088 32.500 -0.235 0.000 1.472 653 K HN 0.761 nan 8.250 nan 0.000 0.451 654 T N -2.959 111.718 114.554 0.205 0.000 2.881 654 T HA 0.126 4.476 4.350 -0.000 0.000 0.278 654 T C 0.758 175.356 174.700 -0.170 0.000 0.982 654 T CA -0.585 61.675 62.100 0.266 0.000 0.989 654 T CB 0.693 69.661 68.868 0.165 0.000 1.058 654 T HN 0.778 nan 8.240 nan 0.000 0.529 655 W N 0.505 121.216 121.300 -0.982 0.000 2.333 655 W HA -0.052 4.608 4.660 0.000 0.000 0.316 655 W C 1.695 177.728 176.519 -0.809 0.000 1.215 655 W CA 0.959 57.366 57.345 -1.564 0.000 1.278 655 W CB -0.751 27.614 29.460 -1.825 0.000 1.154 655 W HN 0.740 nan 8.180 nan 0.000 0.486 656 F N 0.908 120.698 119.950 -0.266 0.000 2.095 656 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 656 F C 2.393 177.964 175.800 -0.380 0.000 1.104 656 F CA 2.159 59.969 58.000 -0.316 0.000 1.232 656 F CB -1.054 37.893 39.000 -0.088 0.000 0.987 656 F HN -0.072 nan 8.300 nan 0.000 0.475 657 E N -0.023 120.107 120.200 -0.117 0.000 2.058 657 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 657 E C 2.330 178.689 176.600 -0.401 0.000 0.997 657 E CA 1.582 57.863 56.400 -0.198 0.000 0.801 657 E CB -0.337 29.264 29.700 -0.165 0.000 0.746 657 E HN 0.255 nan 8.360 nan 0.000 0.450 658 S N 0.637 115.977 115.700 -0.600 0.000 2.359 658 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 658 S C 1.918 176.146 174.600 -0.619 0.000 1.035 658 S CA 1.354 59.019 58.200 -0.891 0.000 1.018 658 S CB -0.257 62.509 63.200 -0.724 0.000 0.876 658 S HN 0.232 nan 8.310 nan 0.000 0.448 659 R N 1.081 121.162 120.500 -0.698 0.000 2.096 659 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 659 R C 1.325 177.431 176.300 -0.324 0.000 1.127 659 R CA 1.783 57.518 56.100 -0.608 0.000 0.968 659 R CB -0.274 29.471 30.300 -0.925 0.000 0.861 659 R HN 0.286 nan 8.270 nan 0.000 0.440 660 D N -0.197 120.048 120.400 -0.259 0.000 2.144 660 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 660 D C 1.520 177.746 176.300 -0.123 0.000 0.978 660 D CA 0.901 54.809 54.000 -0.153 0.000 0.833 660 D CB -0.296 40.437 40.800 -0.111 0.000 0.961 660 D HN 0.206 nan 8.370 nan 0.000 0.470 661 F N 1.522 121.289 119.950 -0.306 0.000 2.051 661 F HA -0.245 4.282 4.527 -0.000 0.000 0.296 661 F C 2.333 178.045 175.800 -0.147 0.000 1.122 661 F CA 1.304 59.149 58.000 -0.258 0.000 1.201 661 F CB -0.463 38.266 39.000 -0.451 0.000 0.978 661 F HN -0.030 nan 8.300 nan 0.000 0.472 662 c N 0.949 119.536 118.600 -0.021 0.000 2.413 662 c HA -0.182 4.388 4.570 -0.000 0.000 0.276 662 c C 2.784 176.833 174.090 -0.067 0.000 1.236 662 c CA 1.399 57.738 56.329 0.017 0.000 1.735 662 c CB -1.424 41.169 42.510 0.138 0.000 2.031 662 c HN 0.463 nan 8.230 nan 0.000 0.474 663 R N 0.965 121.407 120.500 -0.096 0.000 2.096 663 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 663 R C 2.409 178.642 176.300 -0.111 0.000 1.127 663 R CA 1.481 57.528 56.100 -0.088 0.000 0.968 663 R CB -0.489 29.756 30.300 -0.091 0.000 0.861 663 R HN 0.569 nan 8.270 nan 0.000 0.440 664 A N 1.296 124.020 122.820 -0.160 0.000 1.917 664 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 664 A C 2.103 179.588 177.584 -0.166 0.000 1.182 664 A CA 1.319 53.256 52.037 -0.167 0.000 0.633 664 A CB -0.614 18.258 19.000 -0.213 0.000 0.819 664 A HN 0.221 nan 8.150 nan 0.000 0.448 665 L N -1.688 119.409 121.223 -0.210 0.000 2.362 665 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 665 L C 1.798 178.624 176.870 -0.072 0.000 1.134 665 L CA 0.788 55.555 54.840 -0.121 0.000 0.807 665 L CB -0.392 41.645 42.059 -0.037 0.000 0.927 665 L HN 0.674 nan 8.230 nan 0.000 0.447 666 G N -1.156 107.597 108.800 -0.077 0.000 2.154 666 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.186 666 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.186 666 G C 0.320 175.176 174.900 -0.074 0.000 1.000 666 G CA -0.224 44.829 45.100 -0.079 0.000 0.664 666 G HN 0.518 nan 8.290 nan 0.000 0.513 667 G N -1.149 107.633 108.800 -0.029 0.000 3.175 667 G HA2 0.682 4.642 3.960 -0.000 0.000 0.153 667 G HA3 0.682 4.642 3.960 -0.000 0.000 0.153 667 G C -0.978 173.946 174.900 0.039 0.000 1.216 667 G CA 0.699 45.809 45.100 0.018 0.000 0.943 667 G HN 0.616 nan 8.290 nan 0.000 0.611 668 D N -2.201 118.264 120.400 0.108 0.000 2.710 668 D HA 0.218 4.858 4.640 -0.000 0.000 0.276 668 D C -0.714 175.668 176.300 0.135 0.000 1.267 668 D CA -0.637 53.404 54.000 0.068 0.000 0.772 668 D CB 1.028 41.854 40.800 0.043 0.000 1.299 668 D HN 0.258 nan 8.370 nan 0.000 0.421 669 L N 1.122 122.373 121.223 0.046 0.000 2.485 669 L HA 0.389 4.728 4.340 -0.000 0.000 0.275 669 L C 0.823 177.814 176.870 0.202 0.000 1.207 669 L CA -0.198 54.700 54.840 0.097 0.000 0.855 669 L CB 0.526 42.530 42.059 -0.092 0.000 1.114 669 L HN 0.556 nan 8.230 nan 0.000 0.485 670 A N 3.198 126.191 122.820 0.289 0.000 2.511 670 A HA 0.348 4.667 4.320 -0.000 0.000 0.242 670 A C 0.239 177.956 177.584 0.221 0.000 1.069 670 A CA -0.118 52.127 52.037 0.348 0.000 0.763 670 A CB 0.151 19.355 19.000 0.341 0.000 1.001 670 A HN 0.729 nan 8.150 nan 0.000 0.498 671 S N 1.682 117.549 115.700 0.278 0.000 2.537 671 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 671 S C -0.558 174.155 174.600 0.188 0.000 1.092 671 S CA -0.640 57.657 58.200 0.162 0.000 1.048 671 S CB 1.100 64.396 63.200 0.160 0.000 1.053 671 S HN 0.520 nan 8.310 nan 0.000 0.501 672 I N 3.000 123.634 120.570 0.108 0.000 2.464 672 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 672 I C 0.162 176.429 176.117 0.251 0.000 1.040 672 I CA -0.577 60.832 61.300 0.181 0.000 1.153 672 I CB 1.026 39.172 38.000 0.245 0.000 1.274 672 I HN 0.720 nan 8.210 nan 0.000 0.469 673 N N 4.930 123.763 118.700 0.220 0.000 2.336 673 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 673 N C -0.451 175.156 175.510 0.161 0.000 1.113 673 N CA 0.095 53.257 53.050 0.186 0.000 0.858 673 N CB 0.237 38.817 38.487 0.154 0.000 0.970 673 N HN 0.728 nan 8.380 nan 0.000 0.471 674 N N -1.677 117.121 118.700 0.165 0.000 3.501 674 N HA 0.023 4.762 4.740 -0.000 0.000 0.235 674 N C 0.117 175.690 175.510 0.105 0.000 1.442 674 N CA -0.702 52.418 53.050 0.117 0.000 0.872 674 N CB 0.854 39.402 38.487 0.101 0.000 1.414 674 N HN -0.372 nan 8.380 nan 0.000 0.485 675 K N -0.063 120.376 120.400 0.066 0.000 2.057 675 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 675 K C 0.972 177.613 176.600 0.067 0.000 1.049 675 K CA 1.913 58.227 56.287 0.045 0.000 0.931 675 K CB -0.239 32.273 32.500 0.018 0.000 0.714 675 K HN 0.571 nan 8.250 nan 0.000 0.440 676 E N 0.809 121.058 120.200 0.081 0.000 2.085 676 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 676 E C 1.846 178.528 176.600 0.137 0.000 0.994 676 E CA 1.766 58.225 56.400 0.098 0.000 0.801 676 E CB -0.106 29.650 29.700 0.093 0.000 0.743 676 E HN 0.479 nan 8.360 nan 0.000 0.453 677 E N 0.228 120.530 120.200 0.171 0.000 2.150 677 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 677 E C 2.089 178.732 176.600 0.071 0.000 0.985 677 E CA 0.740 57.292 56.400 0.253 0.000 0.814 677 E CB -0.025 29.884 29.700 0.348 0.000 0.752 677 E HN 0.304 nan 8.360 nan 0.000 0.466 678 Q N 0.864 120.701 119.800 0.062 0.000 2.079 678 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 678 Q C 2.224 178.261 176.000 0.062 0.000 0.974 678 Q CA 1.457 57.279 55.803 0.031 0.000 0.840 678 Q CB 0.073 28.847 28.738 0.060 0.000 0.898 678 Q HN 0.056 nan 8.270 nan 0.000 0.430 679 Q N -0.009 119.850 119.800 0.098 0.000 2.124 679 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 679 Q C 1.756 177.847 176.000 0.152 0.000 0.977 679 Q CA 2.361 58.260 55.803 0.159 0.000 0.850 679 Q CB -0.455 28.360 28.738 0.128 0.000 0.901 679 Q HN 0.404 nan 8.270 nan 0.000 0.429 680 T N 0.725 115.354 114.554 0.125 0.000 2.708 680 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 680 T C 1.742 176.478 174.700 0.060 0.000 1.037 680 T CA 1.583 63.764 62.100 0.136 0.000 1.146 680 T CB -0.281 68.759 68.868 0.286 0.000 0.865 680 T HN 0.290 nan 8.240 nan 0.000 0.435 681 I N 0.127 120.675 120.570 -0.036 0.000 2.226 681 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 681 I C 2.490 178.548 176.117 -0.099 0.000 1.100 681 I CA 1.304 62.509 61.300 -0.159 0.000 1.374 681 I CB -0.402 37.396 38.000 -0.336 0.000 1.057 681 I HN 0.488 nan 8.210 nan 0.000 0.413 682 W N 2.459 123.657 121.300 -0.170 0.000 2.342 682 W HA -0.224 4.436 4.660 0.000 0.000 0.297 682 W C 2.343 178.768 176.519 -0.156 0.000 1.213 682 W CA 1.034 58.281 57.345 -0.163 0.000 1.251 682 W CB -0.127 29.270 29.460 -0.105 0.000 1.136 682 W HN 0.069 nan 8.180 nan 0.000 0.526 683 R N 0.646 120.958 120.500 -0.314 0.000 2.092 683 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 683 R C 2.298 178.365 176.300 -0.388 0.000 1.119 683 R CA 1.086 56.938 56.100 -0.413 0.000 0.970 683 R CB -1.298 28.907 30.300 -0.158 0.000 0.864 683 R HN 0.387 nan 8.270 nan 0.000 0.440 684 L N 0.285 121.339 121.223 -0.282 0.000 2.046 684 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 684 L C 2.413 179.059 176.870 -0.373 0.000 1.077 684 L CA 1.185 55.863 54.840 -0.270 0.000 0.747 684 L CB -0.445 41.483 42.059 -0.218 0.000 0.896 684 L HN 0.099 nan 8.230 nan 0.000 0.432 685 I N -0.500 119.785 120.570 -0.476 0.000 2.226 685 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 685 I C 2.441 178.120 176.117 -0.730 0.000 1.100 685 I CA 1.540 62.511 61.300 -0.548 0.000 1.374 685 I CB -0.487 37.208 38.000 -0.508 0.000 1.057 685 I HN 0.264 nan 8.210 nan 0.000 0.413 686 T N 0.659 114.649 114.554 -0.939 0.000 2.867 686 T HA -0.049 4.300 4.350 -0.000 0.000 0.268 686 T C 1.954 176.450 174.700 -0.340 0.000 1.057 686 T CA 1.248 62.878 62.100 -0.783 0.000 1.136 686 T CB -0.149 68.232 68.868 -0.811 0.000 0.874 686 T HN 0.463 nan 8.240 nan 0.000 0.466 687 A N 1.540 124.176 122.820 -0.307 0.000 2.066 687 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 687 A C 2.249 179.751 177.584 -0.136 0.000 1.157 687 A CA 1.526 53.456 52.037 -0.179 0.000 0.670 687 A CB -0.349 18.552 19.000 -0.166 0.000 0.804 687 A HN 0.548 nan 8.150 nan 0.000 0.453 688 S N -2.314 113.286 115.700 -0.166 0.000 2.593 688 S HA 0.417 4.887 4.470 -0.000 0.000 0.236 688 S C 1.223 175.789 174.600 -0.057 0.000 0.991 688 S CA 0.800 58.932 58.200 -0.114 0.000 0.963 688 S CB -0.256 62.860 63.200 -0.139 0.000 0.865 688 S HN 1.734 nan 8.310 nan 0.000 0.488 689 G N 1.578 110.371 108.800 -0.011 0.000 2.296 689 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.282 689 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.282 689 G C 0.290 175.295 174.900 0.174 0.000 1.014 689 G CA 0.444 45.669 45.100 0.209 0.000 0.812 689 G HN 0.655 nan 8.290 nan 0.000 0.508 690 S N 0.304 115.971 115.700 -0.055 0.000 3.456 690 S HA 0.375 4.844 4.470 -0.000 0.000 0.229 690 S C 0.319 174.911 174.600 -0.015 0.000 1.416 690 S CA -0.331 57.875 58.200 0.010 0.000 1.197 690 S CB -0.234 63.022 63.200 0.093 0.000 1.201 690 S HN 0.412 nan 8.310 nan 0.000 0.479 691 Y N 0.583 120.858 120.300 -0.041 0.000 2.336 691 Y HA 0.174 4.724 4.550 -0.001 0.000 0.331 691 Y C 1.406 177.268 175.900 -0.064 0.000 1.211 691 Y CA -0.261 57.769 58.100 -0.116 0.000 1.346 691 Y CB -0.010 38.250 38.460 -0.334 0.000 1.271 691 Y HN 0.547 nan 8.280 nan 0.000 0.538 692 H N -1.364 117.863 119.070 0.262 0.000 3.179 692 H HA -0.225 4.331 4.556 -0.000 0.000 0.250 692 H C -0.107 175.268 175.328 0.078 0.000 1.142 692 H CA 0.755 56.894 56.048 0.153 0.000 1.165 692 H CB -0.850 28.983 29.762 0.119 0.000 1.253 692 H HN 0.502 nan 8.280 nan 0.000 0.325 693 K N 1.095 121.596 120.400 0.167 0.000 2.098 693 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 693 K C 0.141 176.701 176.600 -0.066 0.000 0.999 693 K CA -0.538 55.720 56.287 -0.049 0.000 0.924 693 K CB 1.337 33.678 32.500 -0.266 0.000 1.028 693 K HN 0.033 nan 8.250 nan 0.000 0.466 694 L N 2.687 123.752 121.223 -0.264 0.000 2.317 694 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 694 L C -0.788 175.852 176.870 -0.384 0.000 1.024 694 L CA -0.742 53.994 54.840 -0.172 0.000 0.810 694 L CB 0.508 42.448 42.059 -0.198 0.000 1.240 694 L HN 0.426 nan 8.230 nan 0.000 0.427 695 F N -0.380 119.520 119.950 -0.084 0.000 2.577 695 F HA 0.412 4.938 4.527 -0.001 0.000 0.318 695 F C -0.298 175.531 175.800 0.047 0.000 1.065 695 F CA -0.762 57.228 58.000 -0.016 0.000 0.929 695 F CB 1.295 40.323 39.000 0.047 0.000 1.237 695 F HN 0.348 nan 8.300 nan 0.000 0.468 696 W N 3.217 124.751 121.300 0.389 0.000 2.261 696 W HA 0.614 5.274 4.660 -0.001 0.000 0.323 696 W C -0.528 176.164 176.519 0.288 0.000 1.243 696 W CA -0.363 57.179 57.345 0.328 0.000 1.210 696 W CB 0.765 30.418 29.460 0.321 0.000 1.149 696 W HN 0.183 nan 8.180 nan 0.000 0.562 697 L N 1.602 123.171 121.223 0.577 0.000 2.271 697 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 697 L C 1.389 178.490 176.870 0.384 0.000 1.013 697 L CA -0.718 54.295 54.840 0.288 0.000 0.820 697 L CB 1.320 43.372 42.059 -0.011 0.000 1.352 697 L HN 0.668 nan 8.230 nan 0.000 0.443 698 G N 0.424 109.372 108.800 0.247 0.000 2.776 698 G HA2 0.006 3.965 3.960 -0.000 0.000 0.209 698 G HA3 0.006 3.965 3.960 -0.000 0.000 0.209 698 G C 0.375 175.468 174.900 0.322 0.000 1.145 698 G CA -0.120 45.184 45.100 0.340 0.000 0.791 698 G HN 0.178 nan 8.290 nan 0.000 0.530 699 L N 1.579 122.865 121.223 0.105 0.000 2.534 699 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 699 L C 0.428 177.159 176.870 -0.232 0.000 1.178 699 L CA 0.549 55.339 54.840 -0.083 0.000 0.907 699 L CB 0.792 42.731 42.059 -0.199 0.000 1.164 699 L HN -0.016 nan 8.230 nan 0.000 0.482 700 T N 4.014 118.411 114.554 -0.261 0.000 2.993 700 T HA 0.264 4.613 4.350 -0.000 0.000 0.312 700 T C -1.262 173.315 174.700 -0.206 0.000 1.115 700 T CA -0.520 61.283 62.100 -0.495 0.000 1.027 700 T CB 0.435 68.775 68.868 -0.879 0.000 1.116 700 T HN 0.274 nan 8.240 nan 0.000 0.464 701 Y N 3.395 123.561 120.300 -0.223 0.000 2.436 701 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 701 Y C 1.112 176.964 175.900 -0.079 0.000 1.008 701 Y CA 0.127 58.176 58.100 -0.085 0.000 1.241 701 Y CB 0.906 39.373 38.460 0.012 0.000 1.153 701 Y HN 0.781 nan 8.280 nan 0.000 0.521 702 G N 2.225 110.638 108.800 -0.644 0.000 3.042 702 G HA2 0.021 3.981 3.960 -0.000 0.000 0.212 702 G HA3 0.021 3.981 3.960 -0.000 0.000 0.212 702 G C 0.053 174.722 174.900 -0.384 0.000 1.166 702 G CA 0.281 45.134 45.100 -0.413 0.000 0.767 702 G HN 0.666 nan 8.290 nan 0.000 0.546 703 S N 0.579 115.888 115.700 -0.652 0.000 3.430 703 S HA -0.107 4.363 4.470 -0.000 0.000 0.442 703 S C -2.444 172.178 174.600 0.037 0.000 0.845 703 S CA -0.012 58.134 58.200 -0.089 0.000 1.357 703 S CB -0.776 62.524 63.200 0.167 0.000 0.925 703 S HN 0.365 nan 8.310 nan 0.000 0.642 704 P HA 0.121 nan 4.420 nan 0.000 0.264 704 P C 1.049 178.362 177.300 0.021 0.000 1.193 704 P CA -0.043 63.051 63.100 -0.010 0.000 0.763 704 P CB 0.632 32.309 31.700 -0.039 0.000 0.810 705 S N 1.935 117.667 115.700 0.053 0.000 2.465 705 S HA -0.173 4.297 4.470 -0.000 0.000 0.241 705 S C 1.116 175.657 174.600 -0.097 0.000 1.000 705 S CA 1.004 59.170 58.200 -0.055 0.000 0.964 705 S CB -0.603 62.611 63.200 0.022 0.000 0.763 705 S HN 0.438 nan 8.310 nan 0.000 0.512 706 E N 1.039 121.214 120.200 -0.043 0.000 2.489 706 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 706 E C 1.740 178.328 176.600 -0.020 0.000 1.057 706 E CA 0.494 56.888 56.400 -0.010 0.000 0.866 706 E CB -0.321 29.380 29.700 0.002 0.000 0.916 706 E HN 0.711 nan 8.360 nan 0.000 0.500 707 G N 0.590 109.331 108.800 -0.098 0.000 2.625 707 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 707 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 707 G C 0.354 175.114 174.900 -0.234 0.000 1.132 707 G CA -0.142 44.861 45.100 -0.162 0.000 0.782 707 G HN 0.034 nan 8.290 nan 0.000 0.538 708 F N 1.231 121.084 119.950 -0.162 0.000 2.399 708 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 708 F C 1.036 176.731 175.800 -0.174 0.000 1.106 708 F CA -0.070 57.842 58.000 -0.147 0.000 1.196 708 F CB 1.631 40.572 39.000 -0.099 0.000 1.163 708 F HN 0.003 nan 8.300 nan 0.000 0.547 709 T N -1.476 113.062 114.554 -0.026 0.000 2.812 709 T HA 0.501 4.850 4.350 -0.000 0.000 0.294 709 T C -0.794 173.775 174.700 -0.219 0.000 1.159 709 T CA -1.127 60.902 62.100 -0.118 0.000 1.008 709 T CB 0.899 69.769 68.868 0.003 0.000 1.289 709 T HN 0.489 nan 8.240 nan 0.000 0.514 710 W N -0.075 121.282 121.300 0.095 0.000 2.030 710 W HA 0.536 5.196 4.660 -0.000 0.000 0.412 710 W C 2.386 178.942 176.519 0.062 0.000 1.715 710 W CA -0.143 57.245 57.345 0.073 0.000 1.895 710 W CB 0.712 30.201 29.460 0.049 0.000 1.381 710 W HN 0.800 nan 8.180 nan 0.000 0.717 711 S N 0.481 116.409 115.700 0.380 0.000 2.359 711 S HA -0.262 4.207 4.470 -0.000 0.000 0.224 711 S C 1.469 176.160 174.600 0.152 0.000 1.035 711 S CA 2.138 60.463 58.200 0.208 0.000 1.018 711 S CB -0.643 62.656 63.200 0.166 0.000 0.876 711 S HN 0.593 nan 8.310 nan 0.000 0.448 712 D N -0.529 119.965 120.400 0.156 0.000 2.378 712 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 712 D C 1.350 177.714 176.300 0.107 0.000 1.012 712 D CA 1.084 55.149 54.000 0.108 0.000 0.905 712 D CB -0.694 40.158 40.800 0.087 0.000 0.895 712 D HN 0.616 nan 8.370 nan 0.000 0.532 713 G N 0.328 109.207 108.800 0.132 0.000 2.241 713 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.244 713 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.244 713 G C 0.433 175.406 174.900 0.122 0.000 0.998 713 G CA 0.369 45.530 45.100 0.102 0.000 0.621 713 G HN 0.834 nan 8.290 nan 0.000 0.519 714 S N 2.213 118.016 115.700 0.172 0.000 2.558 714 S HA 0.465 4.935 4.470 -0.000 0.000 0.291 714 S C -1.410 173.321 174.600 0.218 0.000 1.306 714 S CA -0.109 58.206 58.200 0.192 0.000 1.056 714 S CB 1.274 64.606 63.200 0.221 0.000 0.836 714 S HN 0.596 nan 8.310 nan 0.000 0.504 715 P HA 0.132 nan 4.420 nan 0.000 0.269 715 P C -0.670 176.734 177.300 0.174 0.000 1.215 715 P CA -0.494 62.679 63.100 0.122 0.000 0.780 715 P CB 0.459 32.219 31.700 0.100 0.000 0.898 716 V N 2.698 122.649 119.914 0.061 0.000 2.389 716 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 716 V C 1.757 177.948 176.094 0.161 0.000 1.049 716 V CA 0.398 62.745 62.300 0.078 0.000 0.932 716 V CB 0.150 31.890 31.823 -0.139 0.000 1.011 716 V HN 0.757 nan 8.190 nan 0.000 0.475 717 S N 4.888 120.743 115.700 0.259 0.000 2.339 717 S HA 0.075 4.545 4.470 -0.000 0.000 0.189 717 S C 0.744 175.464 174.600 0.199 0.000 0.966 717 S CA 0.103 58.422 58.200 0.199 0.000 0.925 717 S CB -0.412 62.908 63.200 0.201 0.000 0.890 717 S HN 0.559 nan 8.310 nan 0.000 0.539 718 Y N 3.148 123.525 120.300 0.129 0.000 2.683 718 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 718 Y C 0.153 176.099 175.900 0.076 0.000 1.245 718 Y CA 0.146 58.300 58.100 0.090 0.000 1.485 718 Y CB 0.181 38.687 38.460 0.077 0.000 1.328 718 Y HN 0.465 nan 8.280 nan 0.000 0.603 719 E N 3.070 122.841 120.200 -0.715 0.000 2.356 719 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 719 E C -1.390 174.772 176.600 -0.730 0.000 0.904 719 E CA -0.894 55.171 56.400 -0.558 0.000 0.757 719 E CB 1.630 31.223 29.700 -0.177 0.000 1.232 719 E HN 0.537 nan 8.360 nan 0.000 0.442 720 N N 2.209 120.553 118.700 -0.593 0.000 2.581 720 N HA 0.135 4.875 4.740 -0.000 0.000 0.274 720 N C -1.954 173.397 175.510 -0.266 0.000 1.629 720 N CA -0.347 52.488 53.050 -0.358 0.000 0.884 720 N CB 0.264 38.604 38.487 -0.246 0.000 1.423 720 N HN 0.355 nan 8.380 nan 0.000 0.507 721 W N 1.652 122.870 121.300 -0.137 0.000 2.158 721 W HA 0.543 5.203 4.660 -0.000 0.000 0.339 721 W C 1.245 177.731 176.519 -0.055 0.000 1.294 721 W CA -0.436 56.839 57.345 -0.116 0.000 1.231 721 W CB 0.480 29.842 29.460 -0.164 0.000 1.143 721 W HN 0.176 nan 8.180 nan 0.000 0.571 722 A N 2.562 125.523 122.820 0.235 0.000 2.346 722 A HA 0.070 4.390 4.320 -0.000 0.000 0.255 722 A C -0.925 176.772 177.584 0.188 0.000 1.113 722 A CA -0.474 51.669 52.037 0.177 0.000 0.798 722 A CB -0.278 18.818 19.000 0.160 0.000 1.073 722 A HN 0.639 nan 8.150 nan 0.000 0.502 723 Y N 0.291 120.629 120.300 0.064 0.000 2.721 723 Y HA 0.316 4.865 4.550 -0.001 0.000 0.329 723 Y C 1.430 177.351 175.900 0.035 0.000 1.211 723 Y CA 1.208 59.334 58.100 0.043 0.000 1.512 723 Y CB -0.028 38.449 38.460 0.029 0.000 1.249 723 Y HN 1.516 nan 8.280 nan 0.000 0.549 724 G N 3.700 112.174 108.800 -0.542 0.000 2.179 724 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 724 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 724 G C 0.015 174.795 174.900 -0.200 0.000 0.977 724 G CA 0.230 45.069 45.100 -0.434 0.000 0.641 724 G HN 0.580 nan 8.290 nan 0.000 0.533 725 E N 1.145 121.276 120.200 -0.115 0.000 2.248 725 E HA 0.475 4.825 4.350 -0.000 0.000 0.272 725 E C -2.191 174.110 176.600 -0.499 0.000 1.008 725 E CA -1.636 54.682 56.400 -0.137 0.000 0.856 725 E CB 2.028 31.809 29.700 0.136 0.000 1.120 725 E HN 0.269 nan 8.360 nan 0.000 0.397 726 P HA 0.209 nan 4.420 nan 0.000 0.279 726 P C -0.271 176.990 177.300 -0.064 0.000 1.252 726 P CA -0.213 62.464 63.100 -0.705 0.000 0.811 726 P CB 0.979 31.764 31.700 -1.525 0.000 1.035 727 N N -0.011 118.722 118.700 0.056 0.000 1.983 727 N HA -0.020 4.720 4.740 -0.000 0.000 0.234 727 N C 0.615 176.056 175.510 -0.114 0.000 1.339 727 N CA 0.104 53.115 53.050 -0.064 0.000 0.826 727 N CB -1.068 37.365 38.487 -0.088 0.000 1.156 727 N HN 0.075 nan 8.380 nan 0.000 0.468 728 N N 0.502 119.230 118.700 0.047 0.000 2.331 728 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 728 N C 1.276 176.796 175.510 0.018 0.000 1.019 728 N CA 1.262 54.330 53.050 0.030 0.000 0.881 728 N CB -0.434 38.112 38.487 0.098 0.000 0.972 728 N HN 0.560 nan 8.380 nan 0.000 0.435 729 Y N 0.432 120.765 120.300 0.056 0.000 2.333 729 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 729 Y C 1.527 177.424 175.900 -0.005 0.000 1.144 729 Y CA 0.824 58.934 58.100 0.015 0.000 1.228 729 Y CB -0.717 37.729 38.460 -0.022 0.000 0.985 729 Y HN 0.042 nan 8.280 nan 0.000 0.542 730 Q N 1.086 120.316 119.800 -0.949 0.000 2.439 730 Q HA -0.089 4.251 4.340 -0.000 0.000 0.211 730 Q C -0.008 175.832 176.000 -0.267 0.000 0.978 730 Q CA 0.292 55.691 55.803 -0.673 0.000 0.897 730 Q CB -0.343 27.986 28.738 -0.681 0.000 0.956 730 Q HN 0.484 nan 8.270 nan 0.000 0.483 731 N N 1.107 119.701 118.700 -0.177 0.000 2.359 731 N HA -0.050 4.689 4.740 -0.000 0.000 0.261 731 N C -0.816 174.660 175.510 -0.057 0.000 1.267 731 N CA 0.402 53.393 53.050 -0.098 0.000 0.864 731 N CB 0.816 39.259 38.487 -0.073 0.000 1.063 731 N HN -0.059 nan 8.380 nan 0.000 0.474 732 V N 3.856 123.754 119.914 -0.028 0.000 2.356 732 V HA 0.050 4.170 4.120 -0.000 0.000 0.258 732 V C 1.264 177.338 176.094 -0.034 0.000 1.065 732 V CA 0.111 62.417 62.300 0.010 0.000 0.935 732 V CB 0.867 32.774 31.823 0.140 0.000 1.061 732 V HN 0.598 nan 8.190 nan 0.000 0.484 733 E N 3.005 123.092 120.200 -0.189 0.000 2.256 733 E HA 0.149 4.499 4.350 -0.000 0.000 0.198 733 E C -0.276 175.951 176.600 -0.622 0.000 0.908 733 E CA 0.638 56.754 56.400 -0.474 0.000 0.915 733 E CB 0.468 29.660 29.700 -0.848 0.000 0.890 733 E HN 0.679 nan 8.360 nan 0.000 0.484 734 Y N -0.402 119.867 120.300 -0.052 0.000 2.360 734 Y HA 0.361 4.911 4.550 -0.001 0.000 0.337 734 Y C 0.263 176.019 175.900 -0.239 0.000 1.039 734 Y CA -0.930 57.115 58.100 -0.091 0.000 1.109 734 Y CB 1.363 39.782 38.460 -0.069 0.000 1.201 734 Y HN -0.140 nan 8.280 nan 0.000 0.458 735 c N 1.134 119.669 118.600 -0.109 0.000 2.971 735 c HA 0.842 5.411 4.570 -0.000 0.000 0.310 735 c C 0.572 174.682 174.090 0.033 0.000 1.285 735 c CA -1.013 55.073 56.329 -0.405 0.000 1.593 735 c CB 1.706 43.554 42.510 -1.104 0.000 2.076 735 c HN 1.059 nan 8.230 nan 0.000 0.472 736 G N 0.702 109.518 108.800 0.027 0.000 2.389 736 G HA2 0.668 4.628 3.960 -0.000 0.000 0.328 736 G HA3 0.668 4.628 3.960 -0.000 0.000 0.328 736 G C -1.043 174.069 174.900 0.353 0.000 1.133 736 G CA -0.174 45.025 45.100 0.165 0.000 0.891 736 G HN 0.869 nan 8.290 nan 0.000 0.485 737 E N 0.385 120.719 120.200 0.224 0.000 2.312 737 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 737 E C -1.508 175.171 176.600 0.132 0.000 0.894 737 E CA -1.068 55.416 56.400 0.139 0.000 0.773 737 E CB 2.317 31.918 29.700 -0.166 0.000 1.241 737 E HN 0.342 nan 8.360 nan 0.000 0.432 738 L N 1.578 122.900 121.223 0.165 0.000 2.295 738 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 738 L C -0.630 176.384 176.870 0.239 0.000 1.035 738 L CA -0.388 54.592 54.840 0.233 0.000 0.806 738 L CB 1.272 43.453 42.059 0.204 0.000 1.214 738 L HN 0.668 nan 8.230 nan 0.000 0.426 739 K N 3.799 124.325 120.400 0.210 0.000 2.263 739 K HA 0.384 4.703 4.320 -0.000 0.000 0.282 739 K C 0.787 177.510 176.600 0.206 0.000 1.089 739 K CA -0.089 56.302 56.287 0.173 0.000 0.907 739 K CB 0.633 33.200 32.500 0.112 0.000 1.148 739 K HN 0.922 nan 8.250 nan 0.000 0.470 740 G N 4.169 113.145 108.800 0.293 0.000 3.337 740 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.226 740 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.226 740 G C -0.196 174.879 174.900 0.291 0.000 1.295 740 G CA -0.065 45.216 45.100 0.302 0.000 1.427 740 G HN 0.807 nan 8.290 nan 0.000 0.535 741 D N -1.834 118.688 120.400 0.202 0.000 2.569 741 D HA 0.360 4.999 4.640 -0.000 0.000 0.266 741 D C -1.829 174.354 176.300 -0.195 0.000 1.164 741 D CA -2.328 51.772 54.000 0.166 0.000 1.071 741 D CB 0.419 41.344 40.800 0.208 0.000 1.183 741 D HN -0.165 nan 8.370 nan 0.000 0.613 742 P HA -0.186 nan 4.420 nan 0.000 0.218 742 P C 1.335 178.310 177.300 -0.542 0.000 1.146 742 P CA 2.430 65.077 63.100 -0.754 0.000 0.820 742 P CB -0.162 31.319 31.700 -0.365 0.000 0.778 743 T N -4.868 109.516 114.554 -0.283 0.000 2.867 743 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 743 T C 1.220 175.799 174.700 -0.201 0.000 1.057 743 T CA 0.758 62.733 62.100 -0.209 0.000 1.136 743 T CB -0.874 67.922 68.868 -0.120 0.000 0.874 743 T HN -0.116 nan 8.240 nan 0.000 0.466 744 M N 2.066 121.573 119.600 -0.154 0.000 2.503 744 M HA -0.152 4.327 4.480 -0.000 0.000 0.199 744 M C 0.364 176.664 176.300 -0.001 0.000 0.466 744 M CA 0.766 56.040 55.300 -0.043 0.000 0.510 744 M CB -2.972 29.579 32.600 -0.082 0.000 1.858 744 M HN 0.802 nan 8.290 nan 0.000 0.799 745 S N -0.451 115.241 115.700 -0.013 0.000 2.592 745 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 745 S C -0.162 174.569 174.600 0.218 0.000 1.326 745 S CA -0.522 57.654 58.200 -0.039 0.000 1.024 745 S CB 1.156 64.326 63.200 -0.050 0.000 0.921 745 S HN 0.394 nan 8.310 nan 0.000 0.527 746 W N 1.382 122.686 121.300 0.006 0.000 2.578 746 W HA 0.627 5.286 4.660 -0.000 0.000 0.346 746 W C 0.187 176.716 176.519 0.016 0.000 1.075 746 W CA -1.176 56.186 57.345 0.028 0.000 1.233 746 W CB 0.684 30.169 29.460 0.042 0.000 1.358 746 W HN 0.851 nan 8.180 nan 0.000 0.574 747 N N 1.477 120.332 118.700 0.258 0.000 2.324 747 N HA 0.139 4.879 4.740 -0.000 0.000 0.285 747 N C -1.633 173.950 175.510 0.122 0.000 1.076 747 N CA -0.439 52.693 53.050 0.137 0.000 0.864 747 N CB 1.530 40.058 38.487 0.068 0.000 1.632 747 N HN 0.349 nan 8.380 nan 0.000 0.478 748 D N 3.328 123.780 120.400 0.087 0.000 2.225 748 D HA 0.409 5.048 4.640 -0.000 0.000 0.248 748 D C -0.137 176.216 176.300 0.089 0.000 1.096 748 D CA -0.249 53.805 54.000 0.091 0.000 0.863 748 D CB 1.373 42.192 40.800 0.031 0.000 1.156 748 D HN 0.587 nan 8.370 nan 0.000 0.450 749 I N 0.620 121.307 120.570 0.194 0.000 3.279 749 I HA 0.242 4.412 4.170 -0.000 0.000 0.315 749 I C -0.701 175.664 176.117 0.413 0.000 1.225 749 I CA -1.064 60.370 61.300 0.224 0.000 0.947 749 I CB 2.290 40.331 38.000 0.069 0.000 1.293 749 I HN 0.331 nan 8.210 nan 0.000 0.468 750 N N 2.082 121.066 118.700 0.472 0.000 2.458 750 N HA -0.001 4.739 4.740 -0.000 0.000 0.258 750 N C 0.690 176.448 175.510 0.413 0.000 1.219 750 N CA 0.183 53.469 53.050 0.394 0.000 0.902 750 N CB 0.896 39.600 38.487 0.363 0.000 1.076 750 N HN 0.692 nan 8.380 nan 0.000 0.455 751 c N 2.527 121.200 118.600 0.123 0.000 2.432 751 c HA -0.052 4.518 4.570 -0.000 0.000 0.282 751 c C 1.928 176.110 174.090 0.153 0.000 1.388 751 c CA 0.317 56.611 56.329 -0.058 0.000 1.777 751 c CB -0.956 41.360 42.510 -0.323 0.000 1.882 751 c HN 0.755 nan 8.230 nan 0.000 0.520 752 E N -0.615 119.703 120.200 0.196 0.000 2.418 752 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 752 E C 0.548 177.261 176.600 0.187 0.000 1.026 752 E CA 0.210 56.706 56.400 0.160 0.000 0.862 752 E CB -0.064 29.661 29.700 0.042 0.000 0.799 752 E HN 0.717 nan 8.360 nan 0.000 0.518 753 H N 0.442 119.736 119.070 0.373 0.000 2.771 753 H HA 0.110 4.666 4.556 -0.001 0.000 0.364 753 H C 0.125 175.695 175.328 0.404 0.000 1.133 753 H CA 0.304 56.549 56.048 0.328 0.000 1.423 753 H CB 0.649 30.560 29.762 0.249 0.000 1.425 753 H HN 0.026 nan 8.280 nan 0.000 0.606 754 L N 3.783 125.204 121.223 0.330 0.000 2.265 754 L HA 0.225 4.565 4.340 -0.000 0.000 0.288 754 L C 0.448 177.357 176.870 0.064 0.000 1.058 754 L CA -0.262 54.722 54.840 0.240 0.000 0.809 754 L CB 0.354 42.495 42.059 0.137 0.000 1.179 754 L HN 0.492 nan 8.230 nan 0.000 0.429 755 N N 1.689 120.402 118.700 0.021 0.000 2.697 755 N HA 0.411 5.150 4.740 -0.000 0.000 0.272 755 N C -0.834 174.687 175.510 0.019 0.000 1.381 755 N CA -0.749 52.141 53.050 -0.266 0.000 0.797 755 N CB 1.597 39.491 38.487 -0.987 0.000 1.523 755 N HN 0.445 nan 8.380 nan 0.000 0.518 756 N N -0.081 118.530 118.700 -0.148 0.000 2.328 756 N HA 0.352 5.091 4.740 -0.000 0.000 0.277 756 N C -0.359 175.359 175.510 0.347 0.000 1.286 756 N CA 0.228 53.229 53.050 -0.081 0.000 0.949 756 N CB 0.656 38.727 38.487 -0.692 0.000 1.136 756 N HN 0.579 nan 8.380 nan 0.000 0.550 757 W N -1.454 120.002 121.300 0.260 0.000 2.937 757 W HA 0.680 5.340 4.660 -0.001 0.000 0.360 757 W C -2.096 174.709 176.519 0.476 0.000 1.215 757 W CA -0.799 56.793 57.345 0.411 0.000 1.183 757 W CB 0.288 29.937 29.460 0.315 0.000 1.458 757 W HN 0.173 nan 8.180 nan 0.000 0.574 758 I N 2.288 123.219 120.570 0.602 0.000 2.619 758 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 758 I C -0.655 175.782 176.117 0.534 0.000 1.100 758 I CA -0.655 60.878 61.300 0.389 0.000 1.043 758 I CB 1.723 39.806 38.000 0.137 0.000 1.239 758 I HN 0.552 nan 8.210 nan 0.000 0.420 759 c N 3.549 122.489 118.600 0.566 0.000 2.486 759 c HA 0.689 5.259 4.570 -0.000 0.000 0.348 759 c C -0.191 174.283 174.090 0.639 0.000 1.203 759 c CA -0.434 56.251 56.329 0.593 0.000 1.911 759 c CB 1.606 44.535 42.510 0.698 0.000 2.340 759 c HN 0.829 nan 8.230 nan 0.000 0.511 760 Q N 1.026 121.169 119.800 0.571 0.000 2.451 760 Q HA 0.876 5.216 4.340 -0.000 0.000 0.281 760 Q C -1.735 174.417 176.000 0.252 0.000 1.099 760 Q CA -0.590 55.455 55.803 0.403 0.000 0.806 760 Q CB 1.955 30.841 28.738 0.248 0.000 1.419 760 Q HN 0.734 nan 8.270 nan 0.000 0.427 761 I N 1.224 121.780 120.570 -0.023 0.000 2.827 761 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 761 I C -0.880 175.096 176.117 -0.235 0.000 1.235 761 I CA -1.129 60.035 61.300 -0.227 0.000 1.021 761 I CB 2.713 40.325 38.000 -0.647 0.000 1.259 761 I HN 0.678 nan 8.210 nan 0.000 0.427 762 Q N 4.217 123.905 119.800 -0.186 0.000 2.352 762 Q HA 0.232 4.571 4.340 -0.000 0.000 0.260 762 Q C -0.482 175.410 176.000 -0.180 0.000 0.976 762 Q CA 0.013 55.725 55.803 -0.152 0.000 0.881 762 Q CB 0.768 29.442 28.738 -0.108 0.000 1.235 762 Q HN 0.400 nan 8.270 nan 0.000 0.419 763 K N -0.033 120.278 120.400 -0.149 0.000 2.380 763 K HA 0.170 4.490 4.320 -0.000 0.000 0.267 763 K C 0.930 177.457 176.600 -0.121 0.000 0.990 763 K CA 0.816 57.021 56.287 -0.138 0.000 0.946 763 K CB 0.195 32.637 32.500 -0.096 0.000 0.937 763 K HN 0.894 nan 8.250 nan 0.000 0.491 764 G N 0.621 109.350 108.800 -0.119 0.000 2.199 764 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.254 764 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.254 764 G C 0.034 174.866 174.900 -0.114 0.000 0.982 764 G CA -0.089 44.952 45.100 -0.098 0.000 0.632 764 G HN 0.481 nan 8.290 nan 0.000 0.529 765 Q N 0.080 119.786 119.800 -0.157 0.000 2.195 765 Q HA 0.729 5.069 4.340 -0.000 0.000 0.250 765 Q C -0.415 175.459 176.000 -0.210 0.000 0.988 765 Q CA 0.073 55.773 55.803 -0.172 0.000 0.911 765 Q CB 1.643 30.265 28.738 -0.194 0.000 1.258 765 Q HN 0.244 nan 8.270 nan 0.000 0.475 766 T N 1.664 116.108 114.554 -0.183 0.000 2.916 766 T HA 0.430 4.779 4.350 -0.000 0.000 0.298 766 T C -2.459 172.152 174.700 -0.148 0.000 1.031 766 T CA -1.098 60.899 62.100 -0.173 0.000 0.993 766 T CB 1.664 70.471 68.868 -0.101 0.000 1.045 766 T HN 0.289 nan 8.240 nan 0.000 0.454 767 P HA 0.435 nan 4.420 nan 0.000 0.269 767 P C -0.324 176.962 177.300 -0.023 0.000 1.211 767 P CA -0.046 63.032 63.100 -0.037 0.000 0.781 767 P CB 0.362 32.128 31.700 0.111 0.000 0.877 768 K N 0.000 120.385 120.400 -0.024 0.000 2.780 768 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 768 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 768 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 768 K HN 0.000 nan 8.250 nan 0.000 0.543