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 1fzd_1_E DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 651 G C 0.000 174.843 174.900 -0.095 0.000 0.946 651 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 652 G N 0.296 108.994 108.800 -0.171 0.000 2.349 652 G HA2 0.461 4.421 3.960 0.000 0.000 0.281 652 G HA3 0.461 4.421 3.960 0.000 0.000 0.281 652 G C -0.695 174.071 174.900 -0.223 0.000 1.182 652 G CA -0.432 44.604 45.100 -0.107 0.000 0.899 652 G HN 0.149 nan 8.290 nan 0.000 0.455 653 W N 1.457 122.739 121.300 -0.030 0.000 2.761 653 W HA 0.523 5.183 4.660 0.000 0.000 0.340 653 W C -0.486 176.024 176.519 -0.014 0.000 1.072 653 W CA -0.979 56.350 57.345 -0.026 0.000 1.215 653 W CB 2.272 31.711 29.460 -0.034 0.000 1.420 653 W HN 0.381 nan 8.180 nan 0.000 0.519 654 L N 4.083 125.466 121.223 0.267 0.000 2.272 654 L HA 0.489 4.829 4.340 0.000 0.000 0.289 654 L C -0.695 176.282 176.870 0.178 0.000 1.032 654 L CA -0.750 54.191 54.840 0.170 0.000 0.810 654 L CB 0.365 42.498 42.059 0.123 0.000 1.205 654 L HN 0.332 nan 8.230 nan 0.000 0.422 655 L N 6.269 127.584 121.223 0.153 0.000 2.418 655 L HA 0.192 4.532 4.340 0.000 0.000 0.274 655 L C 0.905 177.937 176.870 0.270 0.000 1.135 655 L CA 0.802 55.752 54.840 0.183 0.000 0.870 655 L CB 0.547 42.706 42.059 0.167 0.000 1.154 655 L HN 0.767 nan 8.230 nan 0.000 0.462 656 I N 0.477 121.109 120.570 0.103 0.000 4.181 656 I HA 0.355 4.525 4.170 0.000 0.000 0.331 656 I C 0.240 176.062 176.117 -0.493 0.000 1.312 656 I CA -0.010 61.187 61.300 -0.172 0.000 1.146 656 I CB 0.252 38.101 38.000 -0.252 0.000 1.074 656 I HN 0.545 nan 8.210 nan 0.000 0.402 657 Q N 1.797 121.519 119.800 -0.131 0.000 2.426 657 Q HA 0.466 4.806 4.340 0.000 0.000 0.278 657 Q C -1.936 174.185 176.000 0.201 0.000 1.007 657 Q CA -0.347 55.462 55.803 0.010 0.000 0.850 657 Q CB 2.971 31.881 28.738 0.287 0.000 1.427 657 Q HN 0.495 nan 8.270 nan 0.000 0.391 658 Q N 2.125 122.096 119.800 0.285 0.000 2.438 658 Q HA 0.495 4.835 4.340 0.000 0.000 0.272 658 Q C -1.599 174.527 176.000 0.210 0.000 0.994 658 Q CA -0.605 55.339 55.803 0.235 0.000 0.887 658 Q CB 1.666 30.558 28.738 0.258 0.000 1.432 658 Q HN 0.539 nan 8.270 nan 0.000 0.392 659 R N 3.095 123.654 120.500 0.098 0.000 2.686 659 R HA 0.562 4.902 4.340 0.000 0.000 0.283 659 R C -0.016 176.290 176.300 0.011 0.000 0.978 659 R CA -0.401 55.716 56.100 0.028 0.000 0.897 659 R CB 1.550 31.837 30.300 -0.022 0.000 1.192 659 R HN 0.974 nan 8.270 nan 0.000 0.457 660 M N -1.624 117.925 119.600 -0.085 0.000 1.961 660 M HA 0.223 4.703 4.480 0.000 0.000 0.415 660 M C -0.501 175.691 176.300 -0.180 0.000 0.843 660 M CA 0.034 55.288 55.300 -0.076 0.000 1.157 660 M CB 0.629 33.212 32.600 -0.030 0.000 2.358 660 M HN 0.379 nan 8.290 nan 0.000 0.818 661 D N -0.234 119.914 120.400 -0.419 0.000 2.619 661 D HA 0.248 4.888 4.640 0.000 0.000 0.300 661 D C 1.074 177.079 176.300 -0.491 0.000 1.502 661 D CA 0.522 54.313 54.000 -0.348 0.000 0.865 661 D CB -0.178 40.562 40.800 -0.101 0.000 1.343 661 D HN 0.476 nan 8.370 nan 0.000 0.447 662 G N 0.941 109.199 108.800 -0.903 0.000 2.180 662 G HA2 -0.396 3.564 3.960 0.000 0.000 0.263 662 G HA3 -0.396 3.564 3.960 0.000 0.000 0.263 662 G C 1.277 176.116 174.900 -0.102 0.000 0.989 662 G CA 1.427 46.270 45.100 -0.429 0.000 0.692 662 G HN 0.942 nan 8.290 nan 0.000 0.526 663 S N -1.282 114.374 115.700 -0.074 0.000 2.387 663 S HA 0.257 4.727 4.470 0.000 0.000 0.226 663 S C 1.292 175.910 174.600 0.030 0.000 1.026 663 S CA 0.882 59.081 58.200 -0.002 0.000 0.972 663 S CB 0.253 63.455 63.200 0.003 0.000 0.814 663 S HN 0.658 nan 8.310 nan 0.000 0.477 664 L N 1.947 123.217 121.223 0.079 0.000 2.360 664 L HA 0.468 4.808 4.340 0.000 0.000 0.271 664 L C -0.552 176.376 176.870 0.097 0.000 1.057 664 L CA -0.748 54.134 54.840 0.071 0.000 0.803 664 L CB 1.315 43.439 42.059 0.109 0.000 1.207 664 L HN 0.209 nan 8.230 nan 0.000 0.445 665 N N 1.955 120.610 118.700 -0.075 0.000 2.406 665 N HA 0.147 4.887 4.740 0.000 0.000 0.251 665 N C -0.082 175.267 175.510 -0.269 0.000 1.069 665 N CA 0.092 53.087 53.050 -0.091 0.000 0.947 665 N CB 0.421 38.822 38.487 -0.143 0.000 1.111 665 N HN 0.348 nan 8.380 nan 0.000 0.497 666 F N 0.858 120.770 119.950 -0.064 0.000 2.727 666 F HA 0.253 4.780 4.527 0.000 0.000 0.302 666 F C 1.116 176.970 175.800 0.090 0.000 1.097 666 F CA -0.287 57.719 58.000 0.009 0.000 1.330 666 F CB 0.020 39.133 39.000 0.189 0.000 1.084 666 F HN 0.423 nan 8.300 nan 0.000 0.578 667 N N 2.162 120.979 118.700 0.196 0.000 2.739 667 N HA 0.078 4.818 4.740 0.000 0.000 0.266 667 N C -0.287 175.386 175.510 0.272 0.000 1.168 667 N CA 0.202 53.419 53.050 0.278 0.000 1.055 667 N CB -0.080 38.535 38.487 0.214 0.000 1.393 667 N HN 0.022 nan 8.380 nan 0.000 0.514 668 R N -0.223 120.436 120.500 0.265 0.000 2.950 668 R HA 0.446 4.786 4.340 0.000 0.000 0.253 668 R C 0.439 176.741 176.300 0.003 0.000 1.168 668 R CA -0.632 55.514 56.100 0.076 0.000 1.014 668 R CB -0.200 29.866 30.300 -0.391 0.000 1.228 668 R HN 0.408 nan 8.270 nan 0.000 0.487 669 T N -2.852 111.631 114.554 -0.119 0.000 2.788 669 T HA 0.050 4.400 4.350 0.000 0.000 0.280 669 T C 1.179 175.967 174.700 0.146 0.000 0.984 669 T CA -0.724 61.257 62.100 -0.199 0.000 0.972 669 T CB 0.941 69.760 68.868 -0.082 0.000 1.039 669 T HN 0.673 nan 8.240 nan 0.000 0.530 670 W N 0.765 122.067 121.300 0.004 0.000 2.335 670 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 670 W C 2.223 178.850 176.519 0.179 0.000 1.213 670 W CA 2.015 59.451 57.345 0.151 0.000 1.274 670 W CB -0.430 29.093 29.460 0.105 0.000 1.148 670 W HN 0.950 nan 8.180 nan 0.000 0.498 671 Q N 0.683 120.632 119.800 0.248 0.000 2.084 671 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 671 Q C 1.718 177.748 176.000 0.051 0.000 0.978 671 Q CA 2.488 58.370 55.803 0.132 0.000 0.844 671 Q CB -0.515 28.321 28.738 0.162 0.000 0.898 671 Q HN 0.035 nan 8.270 nan 0.000 0.426 672 D N -0.814 119.619 120.400 0.054 0.000 2.117 672 D HA -0.150 4.490 4.640 0.000 0.000 0.197 672 D C 1.389 177.726 176.300 0.062 0.000 0.987 672 D CA 1.125 55.146 54.000 0.035 0.000 0.829 672 D CB -0.248 40.503 40.800 -0.082 0.000 0.961 672 D HN 0.366 nan 8.370 nan 0.000 0.460 673 Y N 0.798 121.125 120.300 0.046 0.000 2.293 673 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 673 Y C 2.313 178.093 175.900 -0.200 0.000 1.137 673 Y CA 1.047 59.129 58.100 -0.030 0.000 1.202 673 Y CB -0.045 38.352 38.460 -0.106 0.000 0.990 673 Y HN -0.113 nan 8.280 nan 0.000 0.537 674 K N 0.431 120.703 120.400 -0.213 0.000 2.057 674 K HA -0.138 4.182 4.320 0.000 0.000 0.206 674 K C 1.921 178.453 176.600 -0.114 0.000 1.050 674 K CA 1.429 57.548 56.287 -0.280 0.000 0.935 674 K CB 0.025 32.392 32.500 -0.220 0.000 0.715 674 K HN 0.221 nan 8.250 nan 0.000 0.439 675 R N -0.489 119.989 120.500 -0.036 0.000 2.140 675 R HA 0.187 4.527 4.340 0.000 0.000 0.213 675 R C 0.417 176.677 176.300 -0.066 0.000 1.059 675 R CA 0.533 56.626 56.100 -0.012 0.000 1.000 675 R CB 0.340 30.654 30.300 0.024 0.000 0.910 675 R HN 0.325 nan 8.270 nan 0.000 0.455 676 G N 1.159 109.926 108.800 -0.054 0.000 2.617 676 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 676 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 676 G C -0.775 174.097 174.900 -0.047 0.000 1.214 676 G CA -0.639 44.356 45.100 -0.174 0.000 0.796 676 G HN 0.241 nan 8.290 nan 0.000 0.654 677 F N -1.006 118.901 119.950 -0.073 0.000 2.686 677 F HA 0.929 5.456 4.527 0.000 0.000 0.311 677 F C 0.695 176.483 175.800 -0.020 0.000 1.128 677 F CA -0.302 57.640 58.000 -0.097 0.000 0.946 677 F CB 1.118 39.986 39.000 -0.220 0.000 1.336 677 F HN 2.525 nan 8.300 nan 0.000 0.457 678 G N 0.913 109.866 108.800 0.256 0.000 2.728 678 G HA2 0.497 4.457 3.960 0.000 0.000 0.294 678 G HA3 0.497 4.457 3.960 0.000 0.000 0.294 678 G C -0.823 174.179 174.900 0.169 0.000 1.342 678 G CA -0.238 44.992 45.100 0.217 0.000 0.866 678 G HN 2.597 nan 8.290 nan 0.000 0.534 679 S N -1.730 114.036 115.700 0.110 0.000 2.587 679 S HA 0.810 5.280 4.470 0.000 0.000 0.269 679 S C -0.996 173.526 174.600 -0.130 0.000 1.154 679 S CA -0.535 57.642 58.200 -0.039 0.000 0.824 679 S CB 1.911 65.097 63.200 -0.023 0.000 1.118 679 S HN 1.466 nan 8.310 nan 0.000 0.462 680 L N 1.938 123.019 121.223 -0.237 0.000 2.333 680 L HA 0.612 4.952 4.340 0.000 0.000 0.263 680 L C 0.018 176.806 176.870 -0.137 0.000 1.014 680 L CA -1.032 53.684 54.840 -0.207 0.000 0.820 680 L CB 1.854 43.711 42.059 -0.337 0.000 1.352 680 L HN 0.945 nan 8.230 nan 0.000 0.421 681 N N -1.036 117.608 118.700 -0.093 0.000 2.443 681 N HA 0.071 4.811 4.740 0.000 0.000 0.294 681 N C 0.205 175.671 175.510 -0.072 0.000 1.289 681 N CA -0.357 52.652 53.050 -0.068 0.000 0.966 681 N CB 0.221 38.681 38.487 -0.044 0.000 1.122 681 N HN 0.490 nan 8.380 nan 0.000 0.569 682 D N -0.991 119.378 120.400 -0.052 0.000 2.219 682 D HA -0.063 4.577 4.640 0.000 0.000 0.205 682 D C 0.564 176.839 176.300 -0.043 0.000 0.970 682 D CA 1.089 55.061 54.000 -0.046 0.000 0.851 682 D CB -0.011 40.769 40.800 -0.034 0.000 0.943 682 D HN 0.645 nan 8.370 nan 0.000 0.488 683 E N -0.928 119.249 120.200 -0.039 0.000 2.465 683 E HA 0.236 4.586 4.350 0.000 0.000 0.191 683 E C 1.016 177.593 176.600 -0.039 0.000 1.053 683 E CA 0.225 56.605 56.400 -0.033 0.000 0.869 683 E CB 0.498 30.183 29.700 -0.024 0.000 0.977 683 E HN 0.243 nan 8.360 nan 0.000 0.483 684 G N 1.996 110.762 108.800 -0.057 0.000 2.143 684 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 684 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 684 G C -0.107 174.761 174.900 -0.054 0.000 0.981 684 G CA 0.130 45.190 45.100 -0.067 0.000 0.665 684 G HN 0.329 nan 8.290 nan 0.000 0.528 685 E N -0.239 119.935 120.200 -0.043 0.000 2.318 685 E HA 0.591 4.941 4.350 0.000 0.000 0.265 685 E C 0.695 177.283 176.600 -0.021 0.000 1.069 685 E CA 0.103 56.489 56.400 -0.024 0.000 0.893 685 E CB 1.372 31.062 29.700 -0.017 0.000 1.076 685 E HN 1.478 nan 8.360 nan 0.000 0.414 686 G N 1.039 109.845 108.800 0.011 0.000 2.362 686 G HA2 -0.075 3.885 3.960 0.000 0.000 0.656 686 G HA3 -0.075 3.885 3.960 0.000 0.000 0.656 686 G C -1.387 173.583 174.900 0.115 0.000 1.376 686 G CA -1.020 44.103 45.100 0.038 0.000 0.971 686 G HN 0.434 nan 8.290 nan 0.000 0.636 687 E N -0.597 119.704 120.200 0.170 0.000 2.191 687 E HA 0.697 5.047 4.350 0.000 0.000 0.278 687 E C -0.866 175.990 176.600 0.428 0.000 0.972 687 E CA -0.587 55.996 56.400 0.305 0.000 0.804 687 E CB 2.444 32.337 29.700 0.322 0.000 1.110 687 E HN 0.736 nan 8.360 nan 0.000 0.394 688 F N 2.408 122.532 119.950 0.289 0.000 2.693 688 F HA 0.475 5.002 4.527 -0.000 0.000 0.309 688 F C -2.296 173.597 175.800 0.154 0.000 1.129 688 F CA -0.942 57.133 58.000 0.125 0.000 0.948 688 F CB 1.573 40.598 39.000 0.042 0.000 1.315 688 F HN 0.572 nan 8.300 nan 0.000 0.447 689 W N 8.143 128.839 121.300 -1.006 0.000 2.802 689 W HA 0.284 4.944 4.660 0.000 0.000 0.331 689 W C -0.554 175.295 176.519 -1.116 0.000 1.021 689 W CA -0.782 55.876 57.345 -1.146 0.000 1.259 689 W CB 1.888 30.578 29.460 -1.284 0.000 1.323 689 W HN 0.808 nan 8.180 nan 0.000 0.432 690 L N 5.291 125.561 121.223 -1.588 0.000 2.013 690 L HA 0.122 4.462 4.340 0.000 0.000 0.212 690 L C 0.949 177.355 176.870 -0.773 0.000 1.073 690 L CA 3.090 57.344 54.840 -0.977 0.000 0.753 690 L CB -0.787 40.857 42.059 -0.692 0.000 0.890 690 L HN 0.698 nan 8.230 nan 0.000 0.432 691 G N -2.191 106.033 108.800 -0.960 0.000 2.697 691 G HA2 -0.175 3.785 3.960 0.000 0.000 0.684 691 G HA3 -0.175 3.785 3.960 0.000 0.000 0.684 691 G C 0.047 174.700 174.900 -0.411 0.000 1.274 691 G CA -0.105 44.713 45.100 -0.469 0.000 0.806 691 G HN 0.150 nan 8.290 nan 0.000 0.644 692 N N 0.419 118.851 118.700 -0.448 0.000 2.188 692 N HA -0.060 4.680 4.740 0.000 0.000 0.184 692 N C 1.727 176.981 175.510 -0.425 0.000 1.018 692 N CA 1.433 54.043 53.050 -0.733 0.000 0.858 692 N CB -0.160 37.272 38.487 -1.758 0.000 0.989 692 N HN 0.709 nan 8.380 nan 0.000 0.426 693 D N -0.359 119.919 120.400 -0.204 0.000 2.106 693 D HA -0.166 4.474 4.640 0.000 0.000 0.191 693 D C 1.635 178.005 176.300 0.117 0.000 0.997 693 D CA 1.246 55.297 54.000 0.086 0.000 0.834 693 D CB -0.031 40.848 40.800 0.133 0.000 0.956 693 D HN 0.221 nan 8.370 nan 0.000 0.448 694 Y N -0.197 120.053 120.300 -0.085 0.000 2.145 694 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 694 Y C 2.060 177.917 175.900 -0.073 0.000 1.145 694 Y CA 0.578 58.632 58.100 -0.077 0.000 1.148 694 Y CB -0.564 37.826 38.460 -0.117 0.000 0.981 694 Y HN 0.019 nan 8.280 nan 0.000 0.507 695 L N -0.444 120.806 121.223 0.045 0.000 1.990 695 L HA -0.299 4.041 4.340 0.000 0.000 0.213 695 L C 2.448 179.350 176.870 0.053 0.000 1.072 695 L CA 2.365 57.216 54.840 0.019 0.000 0.755 695 L CB -1.272 40.757 42.059 -0.049 0.000 0.889 695 L HN 0.343 nan 8.230 nan 0.000 0.432 696 H N -1.006 118.063 119.070 -0.001 0.000 2.289 696 H HA -0.229 4.327 4.556 0.000 0.000 0.296 696 H C 2.171 177.492 175.328 -0.012 0.000 1.091 696 H CA 2.374 58.438 56.048 0.027 0.000 1.274 696 H CB -0.463 29.376 29.762 0.127 0.000 1.364 696 H HN 0.295 nan 8.280 nan 0.000 0.490 697 L N -0.221 120.909 121.223 -0.155 0.000 2.012 697 L HA -0.154 4.186 4.340 0.000 0.000 0.210 697 L C 2.096 178.842 176.870 -0.207 0.000 1.073 697 L CA 1.704 56.386 54.840 -0.263 0.000 0.748 697 L CB -0.267 41.658 42.059 -0.222 0.000 0.891 697 L HN 0.359 nan 8.230 nan 0.000 0.431 698 L N -1.693 119.462 121.223 -0.113 0.000 2.552 698 L HA -0.057 4.283 4.340 0.000 0.000 0.227 698 L C 1.860 178.701 176.870 -0.048 0.000 1.146 698 L CA 0.660 55.464 54.840 -0.061 0.000 0.858 698 L CB -0.476 41.591 42.059 0.013 0.000 0.969 698 L HN 0.201 nan 8.230 nan 0.000 0.451 699 T N -1.803 112.701 114.554 -0.082 0.000 3.001 699 T HA -0.010 4.340 4.350 0.000 0.000 0.251 699 T C 1.684 176.314 174.700 -0.116 0.000 1.040 699 T CA 0.096 62.149 62.100 -0.078 0.000 0.985 699 T CB 0.366 69.171 68.868 -0.104 0.000 1.011 699 T HN 0.210 nan 8.240 nan 0.000 0.509 700 Q N 0.772 120.464 119.800 -0.180 0.000 2.248 700 Q HA -0.007 4.333 4.340 0.000 0.000 0.208 700 Q C 1.630 177.574 176.000 -0.093 0.000 0.984 700 Q CA 1.176 56.874 55.803 -0.175 0.000 0.875 700 Q CB 0.141 28.720 28.738 -0.266 0.000 0.910 700 Q HN 0.229 nan 8.270 nan 0.000 0.433 701 R N -0.574 119.877 120.500 -0.082 0.000 2.507 701 R HA 0.211 4.551 4.340 0.000 0.000 0.298 701 R C -0.061 176.211 176.300 -0.047 0.000 0.999 701 R CA 0.487 56.553 56.100 -0.056 0.000 1.082 701 R CB 1.062 31.328 30.300 -0.056 0.000 1.246 701 R HN 0.256 nan 8.270 nan 0.000 0.553 702 G N 1.198 109.970 108.800 -0.046 0.000 2.712 702 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 702 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 702 G C -0.452 174.433 174.900 -0.025 0.000 1.321 702 G CA -0.267 44.813 45.100 -0.032 0.000 0.813 702 G HN 0.362 nan 8.290 nan 0.000 0.599 703 S N -1.785 113.921 115.700 0.010 0.000 2.636 703 S HA 0.755 5.225 4.470 0.000 0.000 0.266 703 S C -0.963 173.684 174.600 0.078 0.000 1.147 703 S CA -0.129 58.097 58.200 0.044 0.000 0.815 703 S CB 1.794 65.083 63.200 0.149 0.000 1.119 703 S HN 1.946 nan 8.310 nan 0.000 0.470 704 V N 1.801 121.770 119.914 0.093 0.000 2.398 704 V HA 0.611 4.731 4.120 0.000 0.000 0.286 704 V C -0.570 175.706 176.094 0.304 0.000 1.026 704 V CA -0.617 61.797 62.300 0.191 0.000 0.868 704 V CB 1.069 32.982 31.823 0.149 0.000 0.982 704 V HN 0.829 nan 8.190 nan 0.000 0.443 705 L N 6.099 127.469 121.223 0.245 0.000 2.282 705 L HA 0.589 4.929 4.340 0.000 0.000 0.288 705 L C -0.059 176.864 176.870 0.088 0.000 1.033 705 L CA 0.006 54.867 54.840 0.034 0.000 0.807 705 L CB 1.024 42.865 42.059 -0.364 0.000 1.209 705 L HN 0.687 nan 8.230 nan 0.000 0.423 706 R N 4.345 124.786 120.500 -0.097 0.000 2.387 706 R HA 0.678 5.018 4.340 0.000 0.000 0.314 706 R C -1.735 174.419 176.300 -0.244 0.000 0.958 706 R CA -0.632 55.302 56.100 -0.277 0.000 0.846 706 R CB 1.441 31.245 30.300 -0.826 0.000 1.147 706 R HN 0.567 nan 8.270 nan 0.000 0.447 707 V N 4.728 124.563 119.914 -0.132 0.000 2.398 707 V HA 0.312 4.432 4.120 0.000 0.000 0.286 707 V C -0.440 175.513 176.094 -0.236 0.000 1.026 707 V CA -0.575 61.629 62.300 -0.161 0.000 0.868 707 V CB 1.622 33.356 31.823 -0.147 0.000 0.982 707 V HN 0.818 nan 8.190 nan 0.000 0.443 708 E N 5.576 125.638 120.200 -0.229 0.000 2.199 708 E HA 0.734 5.084 4.350 0.000 0.000 0.269 708 E C -1.447 175.018 176.600 -0.225 0.000 0.899 708 E CA -0.737 55.528 56.400 -0.225 0.000 0.772 708 E CB 2.684 32.262 29.700 -0.204 0.000 1.155 708 E HN 0.469 nan 8.360 nan 0.000 0.408 709 L N 2.085 123.141 121.223 -0.277 0.000 2.408 709 L HA 0.481 4.821 4.340 0.000 0.000 0.268 709 L C -0.450 176.346 176.870 -0.122 0.000 0.986 709 L CA -0.820 53.883 54.840 -0.227 0.000 0.820 709 L CB 1.785 43.600 42.059 -0.407 0.000 1.303 709 L HN 0.526 nan 8.230 nan 0.000 0.411 710 E N 1.027 121.232 120.200 0.007 0.000 2.272 710 E HA 0.430 4.780 4.350 0.000 0.000 0.269 710 E C -1.796 174.873 176.600 0.116 0.000 0.877 710 E CA -0.933 55.501 56.400 0.056 0.000 0.755 710 E CB 2.708 32.398 29.700 -0.017 0.000 1.192 710 E HN 0.570 nan 8.360 nan 0.000 0.422 711 D N 0.944 121.457 120.400 0.188 0.000 2.529 711 D HA 0.113 4.753 4.640 0.000 0.000 0.273 711 D C 0.027 176.413 176.300 0.144 0.000 1.197 711 D CA -0.828 53.310 54.000 0.231 0.000 1.070 711 D CB 0.376 41.279 40.800 0.172 0.000 1.134 711 D HN 0.541 nan 8.370 nan 0.000 0.590 712 W N -0.751 120.722 121.300 0.290 0.000 3.077 712 W HA 0.352 5.012 4.660 0.000 0.000 0.245 712 W C 1.559 178.162 176.519 0.141 0.000 1.316 712 W CA 0.395 57.844 57.345 0.173 0.000 1.537 712 W CB -0.133 29.392 29.460 0.108 0.000 1.131 712 W HN 0.533 nan 8.180 nan 0.000 0.695 713 A N -0.383 122.620 122.820 0.305 0.000 2.465 713 A HA 0.582 4.902 4.320 0.000 0.000 0.255 713 A C 1.696 179.356 177.584 0.126 0.000 1.274 713 A CA 0.533 52.685 52.037 0.192 0.000 0.920 713 A CB -0.510 18.582 19.000 0.154 0.000 1.033 713 A HN 0.469 nan 8.150 nan 0.000 0.516 714 G N -0.236 108.632 108.800 0.112 0.000 2.175 714 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 714 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 714 G C -0.190 174.759 174.900 0.082 0.000 0.982 714 G CA -0.004 45.143 45.100 0.077 0.000 0.641 714 G HN 0.461 nan 8.290 nan 0.000 0.527 715 N N 1.270 120.037 118.700 0.112 0.000 2.499 715 N HA 0.481 5.221 4.740 0.000 0.000 0.281 715 N C -0.052 175.577 175.510 0.199 0.000 1.098 715 N CA 0.236 53.376 53.050 0.149 0.000 0.979 715 N CB 1.143 39.736 38.487 0.176 0.000 1.121 715 N HN 0.589 nan 8.380 nan 0.000 0.466 716 E N 0.358 120.630 120.200 0.120 0.000 2.277 716 E HA 0.802 5.152 4.350 0.000 0.000 0.266 716 E C -0.956 175.558 176.600 -0.142 0.000 0.901 716 E CA -1.039 55.363 56.400 0.003 0.000 0.782 716 E CB 2.111 31.798 29.700 -0.022 0.000 1.228 716 E HN 0.621 nan 8.360 nan 0.000 0.424 717 A N 1.483 124.066 122.820 -0.396 0.000 2.594 717 A HA 0.728 5.048 4.320 0.000 0.000 0.291 717 A C -1.962 175.390 177.584 -0.386 0.000 1.105 717 A CA -0.708 51.024 52.037 -0.509 0.000 0.694 717 A CB 1.053 19.407 19.000 -1.078 0.000 1.291 717 A HN 0.635 nan 8.150 nan 0.000 0.410 718 Y N -1.613 118.448 120.300 -0.398 0.000 2.588 718 Y HA 0.877 5.427 4.550 -0.000 0.000 0.343 718 Y C -0.510 175.212 175.900 -0.296 0.000 1.065 718 Y CA -0.985 56.897 58.100 -0.363 0.000 1.038 718 Y CB 1.314 39.603 38.460 -0.285 0.000 1.297 718 Y HN 1.390 nan 8.280 nan 0.000 0.467 719 A N 1.952 124.685 122.820 -0.144 0.000 2.414 719 A HA 0.720 5.040 4.320 0.000 0.000 0.306 719 A C -1.442 176.146 177.584 0.008 0.000 1.054 719 A CA -0.822 51.162 52.037 -0.087 0.000 0.724 719 A CB 1.610 20.755 19.000 0.242 0.000 1.267 719 A HN 0.816 nan 8.150 nan 0.000 0.418 720 E N 0.511 120.593 120.200 -0.198 0.000 2.210 720 E HA 0.586 4.936 4.350 0.000 0.000 0.266 720 E C -1.815 174.608 176.600 -0.294 0.000 0.883 720 E CA -0.272 56.076 56.400 -0.087 0.000 0.761 720 E CB 1.907 31.627 29.700 0.033 0.000 1.156 720 E HN 0.625 nan 8.360 nan 0.000 0.412 721 Y N -0.213 120.191 120.300 0.174 0.000 2.605 721 Y HA 0.292 4.842 4.550 0.000 0.000 0.343 721 Y C 0.014 176.131 175.900 0.362 0.000 1.036 721 Y CA -0.879 57.361 58.100 0.233 0.000 1.065 721 Y CB 1.363 39.967 38.460 0.241 0.000 1.288 721 Y HN 0.459 nan 8.280 nan 0.000 0.481 722 H N 1.451 120.712 119.070 0.318 0.000 2.646 722 H HA 0.285 4.841 4.556 0.000 0.000 0.325 722 H C -1.376 174.151 175.328 0.332 0.000 1.075 722 H CA -0.212 55.991 56.048 0.258 0.000 1.421 722 H CB 0.948 30.808 29.762 0.163 0.000 1.461 722 H HN 0.478 nan 8.280 nan 0.000 0.525 723 F N 3.099 123.153 119.950 0.173 0.000 2.578 723 F HA 0.498 5.025 4.527 -0.000 0.000 0.311 723 F C -1.173 174.643 175.800 0.026 0.000 1.094 723 F CA -0.847 57.197 58.000 0.072 0.000 0.923 723 F CB 1.615 40.660 39.000 0.075 0.000 1.230 723 F HN 0.410 nan 8.300 nan 0.000 0.450 724 R N 4.099 124.292 120.500 -0.513 0.000 2.626 724 R HA 0.756 5.096 4.340 0.000 0.000 0.274 724 R C -2.164 173.776 176.300 -0.599 0.000 1.031 724 R CA -0.794 55.021 56.100 -0.475 0.000 0.898 724 R CB 2.369 32.563 30.300 -0.178 0.000 1.222 724 R HN 0.589 nan 8.270 nan 0.000 0.455 725 V N 2.424 122.092 119.914 -0.411 0.000 2.555 725 V HA 0.581 4.701 4.120 0.000 0.000 0.302 725 V C 0.740 176.890 176.094 0.092 0.000 1.038 725 V CA -0.576 61.625 62.300 -0.165 0.000 0.887 725 V CB 1.789 33.579 31.823 -0.055 0.000 0.991 725 V HN 0.951 nan 8.190 nan 0.000 0.434 726 G N 2.269 111.135 108.800 0.112 0.000 2.588 726 G HA2 0.445 4.405 3.960 0.000 0.000 0.281 726 G HA3 0.445 4.405 3.960 0.000 0.000 0.281 726 G C 0.399 175.216 174.900 -0.138 0.000 1.236 726 G CA 0.242 45.375 45.100 0.055 0.000 0.969 726 G HN 0.950 nan 8.290 nan 0.000 0.504 727 S N -1.702 113.741 115.700 -0.427 0.000 2.606 727 S HA 0.037 4.508 4.470 0.000 0.000 0.257 727 S C 1.296 175.550 174.600 -0.577 0.000 1.327 727 S CA 0.707 58.480 58.200 -0.713 0.000 0.984 727 S CB 1.146 64.069 63.200 -0.461 0.000 0.941 727 S HN 0.833 nan 8.310 nan 0.000 0.576 728 E N 0.348 120.172 120.200 -0.627 0.000 2.358 728 E HA 0.036 4.386 4.350 0.000 0.000 0.195 728 E C 1.816 178.239 176.600 -0.296 0.000 1.010 728 E CA 0.705 56.641 56.400 -0.773 0.000 0.856 728 E CB -0.602 28.816 29.700 -0.470 0.000 0.795 728 E HN 0.767 nan 8.360 nan 0.000 0.504 729 A N 1.095 123.792 122.820 -0.206 0.000 2.015 729 A HA -0.132 4.188 4.320 0.000 0.000 0.219 729 A C 1.480 179.009 177.584 -0.092 0.000 1.163 729 A CA 1.262 53.232 52.037 -0.112 0.000 0.646 729 A CB -0.207 18.744 19.000 -0.082 0.000 0.806 729 A HN 0.336 nan 8.150 nan 0.000 0.448 730 E N -1.199 118.932 120.200 -0.115 0.000 2.496 730 E HA 0.363 4.713 4.350 0.000 0.000 0.200 730 E C 0.766 177.374 176.600 0.013 0.000 1.016 730 E CA 0.156 56.529 56.400 -0.045 0.000 0.962 730 E CB 0.058 29.733 29.700 -0.041 0.000 1.071 730 E HN 0.581 nan 8.360 nan 0.000 0.457 731 G N 1.249 110.053 108.800 0.007 0.000 2.283 731 G HA2 -0.369 3.591 3.960 0.000 0.000 0.280 731 G HA3 -0.369 3.591 3.960 0.000 0.000 0.280 731 G C -0.035 175.089 174.900 0.374 0.000 1.029 731 G CA 0.430 45.653 45.100 0.205 0.000 0.840 731 G HN 0.432 nan 8.290 nan 0.000 0.505 732 Y N -3.339 117.120 120.300 0.264 0.000 3.396 732 Y HA -0.172 4.378 4.550 -0.000 0.000 0.214 732 Y C 1.713 177.831 175.900 0.362 0.000 1.203 732 Y CA 0.761 58.994 58.100 0.222 0.000 1.401 732 Y CB -2.151 36.388 38.460 0.130 0.000 1.409 732 Y HN 1.540 nan 8.280 nan 0.000 0.594 733 A N 0.148 123.169 122.820 0.336 0.000 2.520 733 A HA 0.391 4.711 4.320 0.000 0.000 0.235 733 A C 0.192 177.820 177.584 0.074 0.000 1.065 733 A CA -0.149 52.050 52.037 0.270 0.000 0.764 733 A CB 0.345 19.434 19.000 0.147 0.000 1.002 733 A HN 0.507 nan 8.150 nan 0.000 0.502 734 L N 1.016 122.126 121.223 -0.188 0.000 2.334 734 L HA 0.479 4.819 4.340 0.000 0.000 0.277 734 L C -0.063 176.632 176.870 -0.292 0.000 1.075 734 L CA 0.373 54.889 54.840 -0.541 0.000 0.804 734 L CB 1.206 42.527 42.059 -1.229 0.000 1.174 734 L HN 0.754 nan 8.230 nan 0.000 0.438 735 Q N 5.020 124.660 119.800 -0.267 0.000 2.294 735 Q HA 0.601 4.941 4.340 0.000 0.000 0.264 735 Q C -1.382 174.567 176.000 -0.084 0.000 0.992 735 Q CA -0.736 54.986 55.803 -0.135 0.000 0.747 735 Q CB 2.236 30.923 28.738 -0.085 0.000 1.262 735 Q HN 0.597 nan 8.270 nan 0.000 0.452 736 V N -0.898 118.999 119.914 -0.028 0.000 3.074 736 V HA 0.988 5.108 4.120 0.000 0.000 0.314 736 V C -0.238 175.952 176.094 0.159 0.000 1.117 736 V CA -0.670 61.681 62.300 0.084 0.000 1.014 736 V CB 1.866 33.654 31.823 -0.058 0.000 1.057 736 V HN 0.848 nan 8.190 nan 0.000 0.438 737 S N -0.174 115.693 115.700 0.278 0.000 2.655 737 S HA 0.561 5.031 4.470 0.000 0.000 0.266 737 S C -0.299 174.407 174.600 0.177 0.000 1.149 737 S CA -0.100 58.220 58.200 0.201 0.000 0.818 737 S CB 0.878 64.138 63.200 0.100 0.000 1.130 737 S HN 2.498 nan 8.310 nan 0.000 0.476 738 S N -0.485 115.233 115.700 0.030 0.000 3.524 738 S HA -0.211 4.259 4.470 0.000 0.000 0.377 738 S C -0.229 174.332 174.600 -0.065 0.000 0.949 738 S CA 0.847 58.985 58.200 -0.103 0.000 1.264 738 S CB -2.536 60.403 63.200 -0.436 0.000 0.918 738 S HN 1.523 nan 8.310 nan 0.000 0.517 739 Y N 2.061 122.299 120.300 -0.103 0.000 2.683 739 Y HA 0.354 4.904 4.550 -0.000 0.000 0.340 739 Y C 0.369 176.135 175.900 -0.223 0.000 1.245 739 Y CA 0.775 58.686 58.100 -0.316 0.000 1.485 739 Y CB 0.484 38.835 38.460 -0.182 0.000 1.328 739 Y HN 0.621 nan 8.280 nan 0.000 0.603 740 E N 4.408 123.744 120.200 -1.441 0.000 2.363 740 E HA 0.579 4.929 4.350 0.000 0.000 0.281 740 E C -0.866 175.016 176.600 -1.197 0.000 0.953 740 E CA -0.172 55.557 56.400 -1.119 0.000 0.778 740 E CB 1.463 30.908 29.700 -0.425 0.000 1.220 740 E HN 1.107 nan 8.360 nan 0.000 0.431 741 G N 0.905 109.171 108.800 -0.889 0.000 2.302 741 G HA2 0.003 3.963 3.960 0.000 0.000 0.264 741 G HA3 0.003 3.963 3.960 0.000 0.000 0.264 741 G C -0.200 174.355 174.900 -0.575 0.000 1.335 741 G CA 0.090 44.638 45.100 -0.921 0.000 0.982 741 G HN 0.454 nan 8.290 nan 0.000 0.473 742 T N -0.062 114.086 114.554 -0.677 0.000 3.016 742 T HA 0.492 4.842 4.350 0.000 0.000 0.271 742 T C 1.936 176.517 174.700 -0.198 0.000 0.968 742 T CA 1.542 63.433 62.100 -0.349 0.000 0.891 742 T CB -0.001 68.578 68.868 -0.482 0.000 1.149 742 T HN 1.332 nan 8.240 nan 0.000 0.524 743 A N 0.745 123.443 122.820 -0.204 0.000 2.072 743 A HA 0.623 4.943 4.320 0.000 0.000 0.216 743 A C 1.319 179.052 177.584 0.247 0.000 1.156 743 A CA 0.826 52.771 52.037 -0.152 0.000 0.701 743 A CB -0.582 18.138 19.000 -0.467 0.000 0.816 743 A HN 0.944 nan 8.150 nan 0.000 0.458 744 G N -0.606 108.350 108.800 0.259 0.000 2.692 744 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 744 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 744 G C -0.827 174.131 174.900 0.096 0.000 1.243 744 G CA -0.097 45.100 45.100 0.162 0.000 0.782 744 G HN 0.378 nan 8.290 nan 0.000 0.625 745 D N 1.102 121.281 120.400 -0.368 0.000 2.522 745 D HA 0.586 5.226 4.640 0.000 0.000 0.218 745 D C 1.330 177.567 176.300 -0.106 0.000 1.149 745 D CA 0.645 54.404 54.000 -0.401 0.000 0.981 745 D CB 0.464 40.653 40.800 -1.018 0.000 1.041 745 D HN 0.885 nan 8.370 nan 0.000 0.518 746 A N 3.578 126.339 122.820 -0.098 0.000 2.016 746 A HA -0.011 4.309 4.320 0.000 0.000 0.217 746 A C 2.112 179.576 177.584 -0.199 0.000 1.162 746 A CA 0.532 52.359 52.037 -0.350 0.000 0.662 746 A CB -0.197 18.220 19.000 -0.972 0.000 0.812 746 A HN 0.615 nan 8.150 nan 0.000 0.450 747 L N -0.929 120.232 121.223 -0.102 0.000 2.179 747 L HA -0.026 4.314 4.340 0.000 0.000 0.208 747 L C 2.230 179.102 176.870 0.004 0.000 1.096 747 L CA 0.876 55.700 54.840 -0.027 0.000 0.779 747 L CB -0.300 41.618 42.059 -0.235 0.000 0.922 747 L HN 0.365 nan 8.230 nan 0.000 0.443 748 I N -1.181 119.418 120.570 0.048 0.000 2.681 748 I HA -0.067 4.103 4.170 0.000 0.000 0.247 748 I C 2.237 178.342 176.117 -0.021 0.000 1.091 748 I CA 0.418 61.738 61.300 0.033 0.000 1.442 748 I CB -0.068 37.999 38.000 0.113 0.000 1.219 748 I HN 0.076 nan 8.210 nan 0.000 0.451 749 E N 1.268 121.445 120.200 -0.039 0.000 2.285 749 E HA 0.096 4.446 4.350 0.000 0.000 0.194 749 E C 1.267 177.819 176.600 -0.080 0.000 0.997 749 E CA 0.770 57.133 56.400 -0.062 0.000 0.845 749 E CB -0.376 29.280 29.700 -0.073 0.000 0.782 749 E HN 0.506 nan 8.360 nan 0.000 0.491 750 G N 1.220 109.965 108.800 -0.092 0.000 2.539 750 G HA2 -0.292 3.669 3.960 0.000 0.000 0.256 750 G HA3 -0.292 3.669 3.960 0.000 0.000 0.256 750 G C 0.011 174.856 174.900 -0.090 0.000 1.233 750 G CA 0.156 45.190 45.100 -0.110 0.000 0.936 750 G HN 0.418 nan 8.290 nan 0.000 0.571 751 S N -0.634 115.022 115.700 -0.073 0.000 2.525 751 S HA 0.503 4.973 4.470 0.000 0.000 0.278 751 S C 1.646 176.226 174.600 -0.033 0.000 1.234 751 S CA 0.271 58.443 58.200 -0.047 0.000 1.058 751 S CB 1.525 64.705 63.200 -0.033 0.000 0.983 751 S HN 1.605 nan 8.310 nan 0.000 0.495 752 V N 4.657 124.557 119.914 -0.024 0.000 2.407 752 V HA -0.121 3.999 4.120 0.000 0.000 0.248 752 V C 2.453 178.541 176.094 -0.010 0.000 1.055 752 V CA 1.965 64.255 62.300 -0.017 0.000 1.049 752 V CB -1.027 30.790 31.823 -0.010 0.000 0.662 752 V HN 0.889 nan 8.190 nan 0.000 0.455 753 E N 0.551 120.747 120.200 -0.007 0.000 2.051 753 E HA -0.137 4.213 4.350 0.000 0.000 0.189 753 E C 2.088 178.691 176.600 0.005 0.000 0.979 753 E CA 1.312 57.711 56.400 -0.001 0.000 0.803 753 E CB -0.069 29.630 29.700 -0.001 0.000 0.761 753 E HN 0.769 nan 8.360 nan 0.000 0.451 754 E N 0.421 120.625 120.200 0.007 0.000 2.474 754 E HA 0.203 4.553 4.350 0.000 0.000 0.194 754 E C 0.715 177.339 176.600 0.040 0.000 1.041 754 E CA 0.330 56.747 56.400 0.029 0.000 0.874 754 E CB 0.750 30.468 29.700 0.029 0.000 0.914 754 E HN 0.150 nan 8.360 nan 0.000 0.498 755 G N 1.246 110.046 108.800 0.001 0.000 2.721 755 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 755 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 755 G C 0.591 175.450 174.900 -0.069 0.000 1.236 755 G CA -0.371 44.712 45.100 -0.028 0.000 0.786 755 G HN 0.251 nan 8.290 nan 0.000 0.616 756 A N 0.460 123.223 122.820 -0.095 0.000 2.076 756 A HA -0.001 4.319 4.320 0.000 0.000 0.220 756 A C 2.032 179.504 177.584 -0.187 0.000 1.160 756 A CA 2.370 54.333 52.037 -0.123 0.000 0.653 756 A CB -0.284 18.656 19.000 -0.100 0.000 0.801 756 A HN 1.007 nan 8.150 nan 0.000 0.455 757 E N -1.377 118.654 120.200 -0.282 0.000 2.077 757 E HA -0.198 4.152 4.350 0.000 0.000 0.193 757 E C 1.102 177.347 176.600 -0.593 0.000 0.989 757 E CA 1.562 57.661 56.400 -0.503 0.000 0.800 757 E CB -0.110 29.139 29.700 -0.753 0.000 0.746 757 E HN 0.829 nan 8.360 nan 0.000 0.452 758 Y N -1.304 118.955 120.300 -0.067 0.000 2.444 758 Y HA 0.138 4.688 4.550 0.000 0.000 0.249 758 Y C 1.871 177.689 175.900 -0.136 0.000 1.134 758 Y CA 0.656 58.708 58.100 -0.080 0.000 1.261 758 Y CB 0.603 39.022 38.460 -0.068 0.000 1.143 758 Y HN 0.064 nan 8.280 nan 0.000 0.523 759 T N -4.035 110.474 114.554 -0.076 0.000 3.092 759 T HA 0.211 4.561 4.350 0.000 0.000 0.258 759 T C 0.543 175.026 174.700 -0.363 0.000 1.031 759 T CA -0.201 61.786 62.100 -0.188 0.000 0.925 759 T CB -0.021 68.775 68.868 -0.120 0.000 1.036 759 T HN -0.012 nan 8.240 nan 0.000 0.544 760 S N 0.962 116.489 115.700 -0.288 0.000 2.545 760 S HA 0.249 4.719 4.470 0.000 0.000 0.275 760 S C 0.693 175.082 174.600 -0.351 0.000 1.299 760 S CA -0.626 57.413 58.200 -0.269 0.000 1.048 760 S CB 0.252 63.362 63.200 -0.149 0.000 0.938 760 S HN 0.461 nan 8.310 nan 0.000 0.496 761 H N 2.175 121.216 119.070 -0.047 0.000 2.575 761 H HA 0.135 4.691 4.556 0.000 0.000 0.267 761 H C 0.456 175.724 175.328 -0.100 0.000 0.966 761 H CA -0.066 55.957 56.048 -0.041 0.000 1.165 761 H CB -0.028 29.713 29.762 -0.036 0.000 1.433 761 H HN 0.450 nan 8.280 nan 0.000 0.544 762 N N 2.102 120.787 118.700 -0.025 0.000 2.411 762 N HA -0.112 4.628 4.740 0.000 0.000 0.261 762 N C 0.484 175.968 175.510 -0.043 0.000 1.248 762 N CA 0.437 53.451 53.050 -0.060 0.000 0.885 762 N CB 0.078 38.542 38.487 -0.038 0.000 1.062 762 N HN 0.197 nan 8.380 nan 0.000 0.471 763 N N 0.694 119.360 118.700 -0.058 0.000 2.936 763 N HA -0.182 4.558 4.740 0.000 0.000 0.236 763 N C -0.795 174.737 175.510 0.037 0.000 0.930 763 N CA 0.731 53.771 53.050 -0.017 0.000 0.966 763 N CB -0.775 37.709 38.487 -0.004 0.000 1.090 763 N HN 0.522 nan 8.380 nan 0.000 0.592 764 M N 1.467 121.107 119.600 0.066 0.000 2.250 764 M HA 0.173 4.653 4.480 0.000 0.000 0.344 764 M C 1.170 177.646 176.300 0.294 0.000 1.150 764 M CA 0.306 55.709 55.300 0.171 0.000 1.147 764 M CB 0.538 33.270 32.600 0.220 0.000 1.498 764 M HN -0.012 nan 8.290 nan 0.000 0.461 765 Q N 0.574 120.555 119.800 0.302 0.000 2.443 765 Q HA 0.228 4.568 4.340 0.000 0.000 0.232 765 Q C -0.762 175.548 176.000 0.515 0.000 1.026 765 Q CA -0.150 55.893 55.803 0.400 0.000 0.924 765 Q CB 0.574 29.480 28.738 0.280 0.000 1.256 765 Q HN 0.446 nan 8.270 nan 0.000 0.519 766 F N 0.599 120.771 119.950 0.370 0.000 2.471 766 F HA 0.103 4.630 4.527 -0.000 0.000 0.353 766 F C -0.145 175.816 175.800 0.269 0.000 1.113 766 F CA 0.454 58.485 58.000 0.052 0.000 1.262 766 F CB 0.879 39.849 39.000 -0.051 0.000 1.146 766 F HN 0.252 nan 8.300 nan 0.000 0.578 767 S N 2.245 117.840 115.700 -0.175 0.000 2.536 767 S HA 0.638 5.108 4.470 0.000 0.000 0.287 767 S C -0.561 174.032 174.600 -0.012 0.000 1.101 767 S CA -0.726 57.541 58.200 0.113 0.000 0.950 767 S CB 1.802 65.143 63.200 0.236 0.000 1.056 767 S HN 0.772 nan 8.310 nan 0.000 0.481 768 T N -0.604 114.058 114.554 0.181 0.000 2.907 768 T HA 0.555 4.905 4.350 0.000 0.000 0.290 768 T C 1.021 175.806 174.700 0.141 0.000 1.066 768 T CA -0.920 61.257 62.100 0.129 0.000 1.012 768 T CB 0.429 69.417 68.868 0.199 0.000 1.184 768 T HN 0.437 nan 8.240 nan 0.000 0.522 769 F N 1.033 121.082 119.950 0.164 0.000 2.202 769 F HA 0.001 4.528 4.527 0.000 0.000 0.301 769 F C 1.358 177.220 175.800 0.102 0.000 1.082 769 F CA 1.380 59.447 58.000 0.113 0.000 1.313 769 F CB -1.027 38.040 39.000 0.110 0.000 1.024 769 F HN 0.574 nan 8.300 nan 0.000 0.495 770 D N -0.126 120.259 120.400 -0.026 0.000 2.342 770 D HA 0.096 4.736 4.640 0.000 0.000 0.221 770 D C 0.289 176.597 176.300 0.012 0.000 1.101 770 D CA -0.023 54.010 54.000 0.055 0.000 0.837 770 D CB -0.281 40.498 40.800 -0.035 0.000 0.938 770 D HN 0.378 nan 8.370 nan 0.000 0.508 771 R N 1.076 121.594 120.500 0.030 0.000 2.985 771 R HA 0.082 4.422 4.340 0.000 0.000 0.259 771 R C -1.733 174.577 176.300 0.017 0.000 1.815 771 R CA -0.424 55.640 56.100 -0.061 0.000 1.278 771 R CB 0.621 30.779 30.300 -0.236 0.000 1.403 771 R HN -0.099 nan 8.270 nan 0.000 0.534 772 D N 2.229 122.638 120.400 0.015 0.000 2.380 772 D HA 0.268 4.908 4.640 0.000 0.000 0.230 772 D C -0.230 176.097 176.300 0.046 0.000 1.154 772 D CA 0.048 54.078 54.000 0.050 0.000 0.859 772 D CB 1.402 42.223 40.800 0.036 0.000 1.045 772 D HN 0.535 nan 8.370 nan 0.000 0.495 773 A N 3.897 126.772 122.820 0.092 0.000 2.705 773 A HA 0.253 4.573 4.320 0.000 0.000 0.294 773 A C 0.067 177.741 177.584 0.150 0.000 1.039 773 A CA -0.632 51.462 52.037 0.096 0.000 1.005 773 A CB -0.060 18.993 19.000 0.088 0.000 1.192 773 A HN 0.534 nan 8.150 nan 0.000 0.513 774 D N -1.521 118.981 120.400 0.169 0.000 2.511 774 D HA 0.297 4.937 4.640 0.000 0.000 0.276 774 D C 0.638 177.054 176.300 0.193 0.000 1.220 774 D CA -0.343 53.788 54.000 0.219 0.000 1.077 774 D CB 0.532 41.492 40.800 0.267 0.000 1.126 774 D HN -0.104 nan 8.370 nan 0.000 0.583 775 Q N -1.738 118.196 119.800 0.222 0.000 2.319 775 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 775 Q C -0.652 175.509 176.000 0.269 0.000 0.896 775 Q CA -0.190 55.738 55.803 0.209 0.000 0.942 775 Q CB -0.117 28.743 28.738 0.203 0.000 1.083 775 Q HN 0.538 nan 8.270 nan 0.000 0.510 776 W N 2.702 124.030 121.300 0.047 0.000 2.436 776 W HA 0.176 4.836 4.660 0.000 0.000 0.347 776 W C 1.281 177.801 176.519 0.002 0.000 1.136 776 W CA -0.988 56.366 57.345 0.016 0.000 1.286 776 W CB 0.948 30.410 29.460 0.003 0.000 1.253 776 W HN 0.018 nan 8.180 nan 0.000 0.617 777 E N 0.721 120.824 120.200 -0.161 0.000 2.152 777 E HA -0.133 4.217 4.350 0.000 0.000 0.192 777 E C 0.172 176.421 176.600 -0.585 0.000 0.983 777 E CA 0.963 57.177 56.400 -0.309 0.000 0.818 777 E CB 0.023 29.578 29.700 -0.240 0.000 0.758 777 E HN 0.450 nan 8.360 nan 0.000 0.467 778 E N 1.223 120.610 120.200 -1.356 0.000 3.655 778 E HA 0.149 4.499 4.350 0.000 0.000 0.280 778 E C -0.199 176.012 176.600 -0.648 0.000 1.425 778 E CA -0.445 55.127 56.400 -1.379 0.000 1.341 778 E CB 0.436 28.406 29.700 -2.883 0.000 1.349 778 E HN 0.006 nan 8.360 nan 0.000 0.775 779 N N 0.271 118.733 118.700 -0.396 0.000 2.621 779 N HA 0.093 4.833 4.740 0.000 0.000 0.237 779 N C -0.163 175.441 175.510 0.157 0.000 0.997 779 N CA -0.237 52.792 53.050 -0.034 0.000 0.918 779 N CB 0.089 38.542 38.487 -0.056 0.000 1.122 779 N HN 0.414 nan 8.380 nan 0.000 0.510 780 c N 2.141 120.874 118.600 0.222 0.000 2.413 780 c HA -0.094 4.476 4.570 0.000 0.000 0.276 780 c C 2.682 176.513 174.090 -0.432 0.000 1.248 780 c CA 1.144 57.416 56.329 -0.094 0.000 1.742 780 c CB -1.359 40.756 42.510 -0.657 0.000 2.017 780 c HN 0.831 nan 8.230 nan 0.000 0.481 781 A N 0.565 123.118 122.820 -0.445 0.000 1.873 781 A HA -0.284 4.036 4.320 0.000 0.000 0.218 781 A C 2.110 179.754 177.584 0.099 0.000 1.193 781 A CA 2.184 54.185 52.037 -0.059 0.000 0.629 781 A CB -0.843 18.254 19.000 0.162 0.000 0.826 781 A HN 0.707 nan 8.150 nan 0.000 0.447 782 E N -0.583 119.674 120.200 0.095 0.000 2.065 782 E HA -0.200 4.150 4.350 0.000 0.000 0.201 782 E C 1.844 178.420 176.600 -0.039 0.000 1.016 782 E CA 2.031 58.472 56.400 0.069 0.000 0.818 782 E CB -0.150 29.552 29.700 0.002 0.000 0.749 782 E HN 0.354 nan 8.360 nan 0.000 0.453 783 V N -0.472 119.302 119.914 -0.233 0.000 2.535 783 V HA -0.153 3.967 4.120 0.000 0.000 0.246 783 V C 1.500 177.403 176.094 -0.318 0.000 1.045 783 V CA 1.345 63.298 62.300 -0.578 0.000 1.058 783 V CB -0.379 31.081 31.823 -0.605 0.000 0.689 783 V HN 0.331 nan 8.190 nan 0.000 0.461 784 Y N 0.623 120.891 120.300 -0.052 0.000 2.490 784 Y HA 0.382 4.932 4.550 0.000 0.000 0.281 784 Y C 2.000 177.967 175.900 0.112 0.000 1.174 784 Y CA 0.600 58.728 58.100 0.047 0.000 1.295 784 Y CB 0.135 38.639 38.460 0.073 0.000 1.062 784 Y HN 0.334 nan 8.280 nan 0.000 0.522 785 G N -0.455 108.481 108.800 0.227 0.000 2.179 785 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 785 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 785 G C 0.480 175.534 174.900 0.258 0.000 0.977 785 G CA 0.072 45.303 45.100 0.218 0.000 0.641 785 G HN 0.781 nan 8.290 nan 0.000 0.533 786 G N -1.357 107.617 108.800 0.291 0.000 2.684 786 G HA2 0.743 4.703 3.960 0.000 0.000 0.290 786 G HA3 0.743 4.703 3.960 0.000 0.000 0.290 786 G C 0.047 175.039 174.900 0.153 0.000 1.425 786 G CA 0.133 45.402 45.100 0.282 0.000 0.822 786 G HN 1.327 nan 8.290 nan 0.000 0.482 787 G N -0.873 107.806 108.800 -0.201 0.000 2.403 787 G HA2 0.511 4.471 3.960 0.000 0.000 0.259 787 G HA3 0.511 4.471 3.960 0.000 0.000 0.259 787 G C -0.680 173.657 174.900 -0.938 0.000 1.244 787 G CA -0.239 44.321 45.100 -0.901 0.000 0.849 787 G HN 0.597 nan 8.290 nan 0.000 0.532 788 W N 2.296 122.568 121.300 -1.713 0.000 2.881 788 W HA 0.296 4.956 4.660 0.000 0.000 0.380 788 W C -1.296 174.392 176.519 -1.385 0.000 1.170 788 W CA -1.240 55.174 57.345 -1.551 0.000 1.171 788 W CB 1.122 29.870 29.460 -1.186 0.000 1.464 788 W HN 0.433 nan 8.180 nan 0.000 0.574 789 W N 4.202 124.913 121.300 -0.981 0.000 2.085 789 W HA 0.220 4.880 4.660 0.000 0.000 0.392 789 W C -0.925 175.532 176.519 -0.103 0.000 0.862 789 W CA -0.425 56.667 57.345 -0.422 0.000 1.542 789 W CB -0.827 28.429 29.460 -0.340 0.000 1.672 789 W HN 0.055 nan 8.180 nan 0.000 0.309 790 Y N 2.110 122.563 120.300 0.257 0.000 2.346 790 Y HA -0.040 4.510 4.550 0.000 0.000 0.330 790 Y C 1.246 177.261 175.900 0.192 0.000 1.178 790 Y CA 0.792 59.046 58.100 0.258 0.000 1.331 790 Y CB 0.612 39.161 38.460 0.148 0.000 1.253 790 Y HN 0.262 nan 8.280 nan 0.000 0.529 791 N N 1.154 120.027 118.700 0.289 0.000 2.683 791 N HA 0.065 4.805 4.740 0.000 0.000 0.220 791 N C -0.653 174.948 175.510 0.153 0.000 1.163 791 N CA 0.396 53.535 53.050 0.149 0.000 1.149 791 N CB 0.265 38.747 38.487 -0.008 0.000 1.495 791 N HN 0.598 nan 8.380 nan 0.000 0.550 792 N N -0.021 118.721 118.700 0.070 0.000 2.666 792 N HA 0.283 5.023 4.740 0.000 0.000 0.253 792 N C -0.934 174.471 175.510 -0.176 0.000 1.621 792 N CA -0.224 52.814 53.050 -0.020 0.000 0.785 792 N CB -0.401 38.151 38.487 0.109 0.000 1.332 792 N HN 0.345 nan 8.380 nan 0.000 0.514 793 c N -0.198 118.255 118.600 -0.246 0.000 2.478 793 c HA 0.321 4.891 4.570 0.000 0.000 0.397 793 c C 0.407 174.481 174.090 -0.028 0.000 1.360 793 c CA 0.071 56.306 56.329 -0.156 0.000 2.191 793 c CB -0.142 42.132 42.510 -0.393 0.000 2.654 793 c HN 0.672 nan 8.230 nan 0.000 0.548 794 Q N -1.040 118.669 119.800 -0.152 0.000 2.522 794 Q HA 0.652 4.992 4.340 0.000 0.000 0.285 794 Q C -0.767 175.225 176.000 -0.015 0.000 0.982 794 Q CA -0.039 55.770 55.803 0.011 0.000 0.805 794 Q CB 1.775 30.503 28.738 -0.017 0.000 1.457 794 Q HN -0.027 nan 8.270 nan 0.000 0.394 795 A N 0.336 123.245 122.820 0.148 0.000 2.211 795 A HA 0.775 5.095 4.320 0.000 0.000 0.208 795 A C 0.285 177.847 177.584 -0.038 0.000 1.250 795 A CA 0.671 52.719 52.037 0.018 0.000 0.935 795 A CB 0.693 19.657 19.000 -0.059 0.000 0.982 795 A HN 1.022 nan 8.150 nan 0.000 0.490 796 A N -0.135 122.716 122.820 0.051 0.000 2.574 796 A HA 0.664 4.984 4.320 0.000 0.000 0.297 796 A C -1.604 175.718 177.584 -0.436 0.000 1.062 796 A CA -0.516 51.386 52.037 -0.224 0.000 0.686 796 A CB 1.096 19.745 19.000 -0.584 0.000 1.285 796 A HN 0.131 nan 8.150 nan 0.000 0.403 797 N N 1.970 120.334 118.700 -0.560 0.000 2.699 797 N HA 0.244 4.984 4.740 0.000 0.000 0.271 797 N C -0.403 174.605 175.510 -0.838 0.000 1.216 797 N CA -0.408 51.898 53.050 -1.239 0.000 0.844 797 N CB 1.093 39.111 38.487 -0.781 0.000 1.462 797 N HN 0.518 nan 8.380 nan 0.000 0.555 798 L N 1.382 121.965 121.223 -1.066 0.000 2.509 798 L HA 0.186 4.526 4.340 0.000 0.000 0.222 798 L C 0.582 177.238 176.870 -0.357 0.000 1.123 798 L CA 0.348 54.970 54.840 -0.363 0.000 0.856 798 L CB 0.011 42.078 42.059 0.013 0.000 0.985 798 L HN 0.299 nan 8.230 nan 0.000 0.456 799 N N 0.673 119.099 118.700 -0.456 0.000 2.295 799 N HA 0.113 4.853 4.740 0.000 0.000 0.221 799 N C 0.682 176.082 175.510 -0.184 0.000 1.129 799 N CA 0.072 52.936 53.050 -0.309 0.000 0.836 799 N CB 0.492 38.976 38.487 -0.005 0.000 1.040 799 N HN 0.158 nan 8.380 nan 0.000 0.494 800 G N -0.045 108.636 108.800 -0.198 0.000 2.543 800 G HA2 0.352 4.312 3.960 0.000 0.000 0.290 800 G HA3 0.352 4.312 3.960 0.000 0.000 0.290 800 G C 0.151 174.998 174.900 -0.088 0.000 1.310 800 G CA -0.503 44.551 45.100 -0.076 0.000 1.025 800 G HN 0.044 nan 8.290 nan 0.000 0.502 801 I N 0.037 120.520 120.570 -0.144 0.000 2.618 801 I HA -0.007 4.163 4.170 0.000 0.000 0.284 801 I C -0.289 175.545 176.117 -0.472 0.000 1.146 801 I CA -0.416 60.681 61.300 -0.339 0.000 1.425 801 I CB 0.443 38.103 38.000 -0.567 0.000 1.383 801 I HN 0.360 nan 8.210 nan 0.000 0.562 802 Y N 7.860 127.921 120.300 -0.398 0.000 2.613 802 Y HA 0.203 4.753 4.550 0.000 0.000 0.354 802 Y C -0.500 175.241 175.900 -0.265 0.000 1.063 802 Y CA -0.139 57.820 58.100 -0.236 0.000 1.384 802 Y CB -0.155 38.267 38.460 -0.064 0.000 1.199 802 Y HN 0.317 nan 8.280 nan 0.000 0.517 803 Y N 6.838 126.956 120.300 -0.304 0.000 2.320 803 Y HA 0.366 4.916 4.550 0.000 0.000 0.324 803 Y C -1.846 173.844 175.900 -0.351 0.000 1.190 803 Y CA -2.840 55.091 58.100 -0.281 0.000 1.215 803 Y CB 0.329 38.572 38.460 -0.361 0.000 1.221 803 Y HN 0.508 nan 8.280 nan 0.000 0.486 804 P HA 0.188 nan 4.420 nan 0.000 0.277 804 P C 0.667 177.405 177.300 -0.937 0.000 1.240 804 P CA 0.238 63.059 63.100 -0.466 0.000 0.798 804 P CB 1.183 32.753 31.700 -0.216 0.000 0.979 805 G N 0.681 108.356 108.800 -1.875 0.000 2.238 805 G HA2 -0.173 3.787 3.960 0.000 0.000 0.270 805 G HA3 -0.173 3.787 3.960 0.000 0.000 0.270 805 G C 0.783 174.768 174.900 -1.525 0.000 0.977 805 G CA 0.834 44.956 45.100 -1.630 0.000 0.639 805 G HN 1.067 nan 8.290 nan 0.000 0.544 806 G N -1.383 106.553 108.800 -1.439 0.000 2.979 806 G HA2 0.076 4.036 3.960 0.000 0.000 0.238 806 G HA3 0.076 4.036 3.960 0.000 0.000 0.238 806 G C 0.535 174.908 174.900 -0.877 0.000 1.805 806 G CA 0.425 44.783 45.100 -1.238 0.000 1.389 806 G HN 1.795 nan 8.290 nan 0.000 0.517 807 S N 1.522 116.847 115.700 -0.625 0.000 2.560 807 S HA 0.566 5.036 4.470 0.000 0.000 0.284 807 S C -0.223 174.280 174.600 -0.162 0.000 1.327 807 S CA 0.885 58.932 58.200 -0.254 0.000 1.055 807 S CB 0.517 63.644 63.200 -0.121 0.000 0.868 807 S HN 1.388 nan 8.310 nan 0.000 0.506 808 Y N -1.079 119.066 120.300 -0.259 0.000 2.638 808 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 808 Y C -1.209 174.550 175.900 -0.234 0.000 1.084 808 Y CA -1.628 56.278 58.100 -0.324 0.000 1.068 808 Y CB 1.194 39.321 38.460 -0.554 0.000 1.294 808 Y HN 0.424 nan 8.280 nan 0.000 0.480 809 D N 2.264 122.574 120.400 -0.149 0.000 2.471 809 D HA 0.359 4.999 4.640 0.000 0.000 0.245 809 D C -2.173 174.088 176.300 -0.065 0.000 1.116 809 D CA -2.489 51.414 54.000 -0.162 0.000 0.853 809 D CB 2.344 43.074 40.800 -0.116 0.000 1.123 809 D HN 0.336 nan 8.370 nan 0.000 0.540 810 P HA -0.098 nan 4.420 nan 0.000 0.219 810 P C 1.225 178.532 177.300 0.012 0.000 1.146 810 P CA 0.817 63.940 63.100 0.039 0.000 0.808 810 P CB 0.468 32.182 31.700 0.024 0.000 0.779 811 R N -0.407 120.080 120.500 -0.023 0.000 2.081 811 R HA -0.105 4.235 4.340 0.000 0.000 0.235 811 R C 1.971 178.260 176.300 -0.019 0.000 1.131 811 R CA 1.491 57.580 56.100 -0.019 0.000 0.960 811 R CB -0.903 29.379 30.300 -0.031 0.000 0.856 811 R HN 0.197 nan 8.270 nan 0.000 0.436 812 N N 0.419 119.099 118.700 -0.034 0.000 2.520 812 N HA -0.059 4.681 4.740 0.000 0.000 0.185 812 N C -0.430 175.062 175.510 -0.030 0.000 1.068 812 N CA 0.655 53.681 53.050 -0.040 0.000 0.911 812 N CB -0.019 38.428 38.487 -0.066 0.000 0.961 812 N HN 0.253 nan 8.380 nan 0.000 0.446 813 N N -0.693 118.001 118.700 -0.009 0.000 2.498 813 N HA 0.286 5.026 4.740 0.000 0.000 0.287 813 N C -0.793 174.723 175.510 0.009 0.000 1.097 813 N CA -0.390 52.673 53.050 0.022 0.000 0.973 813 N CB 1.315 39.850 38.487 0.080 0.000 1.153 813 N HN -0.011 nan 8.380 nan 0.000 0.472 814 S N 0.462 116.156 115.700 -0.011 0.000 2.541 814 S HA 0.444 4.914 4.470 0.000 0.000 0.280 814 S C -2.198 172.304 174.600 -0.163 0.000 1.112 814 S CA -1.122 57.019 58.200 -0.100 0.000 0.925 814 S CB 1.879 65.028 63.200 -0.085 0.000 1.067 814 S HN 0.448 nan 8.310 nan 0.000 0.479 815 P HA 0.241 nan 4.420 nan 0.000 0.249 815 P C -1.131 175.800 177.300 -0.615 0.000 1.229 815 P CA 0.220 62.976 63.100 -0.573 0.000 0.788 815 P CB -0.369 30.812 31.700 -0.865 0.000 1.072 816 Y N -0.153 120.141 120.300 -0.010 0.000 2.373 816 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 816 Y C 0.446 176.338 175.900 -0.013 0.000 0.979 816 Y CA -1.336 56.751 58.100 -0.022 0.000 1.080 816 Y CB 1.329 39.758 38.460 -0.052 0.000 1.190 816 Y HN -0.204 nan 8.280 nan 0.000 0.446 817 E N 4.389 124.666 120.200 0.127 0.000 1.972 817 E HA 0.302 4.652 4.350 0.000 0.000 0.292 817 E C -0.749 175.889 176.600 0.064 0.000 1.193 817 E CA 0.019 56.462 56.400 0.072 0.000 1.228 817 E CB 0.454 30.178 29.700 0.040 0.000 1.167 817 E HN 0.535 nan 8.360 nan 0.000 0.479 818 I N -0.077 120.539 120.570 0.077 0.000 2.969 818 I HA 0.168 4.338 4.170 0.000 0.000 0.307 818 I C -0.704 175.493 176.117 0.133 0.000 1.149 818 I CA -1.040 60.272 61.300 0.020 0.000 1.008 818 I CB 2.290 40.191 38.000 -0.165 0.000 1.232 818 I HN -0.007 nan 8.210 nan 0.000 0.435 819 E N 3.769 124.082 120.200 0.188 0.000 1.852 819 E HA 0.068 4.418 4.350 0.000 0.000 0.276 819 E C -0.559 176.327 176.600 0.476 0.000 1.163 819 E CA -0.003 56.635 56.400 0.397 0.000 1.117 819 E CB -0.165 29.709 29.700 0.290 0.000 1.124 819 E HN 0.442 nan 8.360 nan 0.000 0.458 820 N N 0.995 119.922 118.700 0.378 0.000 2.389 820 N HA 0.100 4.840 4.740 0.000 0.000 0.260 820 N C 0.466 176.091 175.510 0.191 0.000 1.191 820 N CA -0.442 52.799 53.050 0.319 0.000 0.885 820 N CB 0.689 39.275 38.487 0.165 0.000 1.162 820 N HN 0.224 nan 8.380 nan 0.000 0.512 821 G N -0.319 108.569 108.800 0.148 0.000 2.570 821 G HA2 0.278 4.238 3.960 0.000 0.000 0.276 821 G HA3 0.278 4.238 3.960 0.000 0.000 0.276 821 G C -0.444 174.476 174.900 0.035 0.000 1.346 821 G CA -0.550 44.543 45.100 -0.013 0.000 1.034 821 G HN 0.107 nan 8.290 nan 0.000 0.512 822 V N 0.817 120.746 119.914 0.024 0.000 2.276 822 V HA 0.251 4.371 4.120 0.000 0.000 0.249 822 V C 0.138 176.327 176.094 0.158 0.000 1.160 822 V CA -0.203 62.122 62.300 0.041 0.000 1.042 822 V CB 0.014 31.870 31.823 0.055 0.000 1.224 822 V HN 0.336 nan 8.190 nan 0.000 0.496 823 V N 3.393 123.394 119.914 0.145 0.000 2.769 823 V HA 0.536 4.656 4.120 0.000 0.000 0.312 823 V C -0.584 175.694 176.094 0.307 0.000 1.058 823 V CA -0.740 61.706 62.300 0.245 0.000 0.952 823 V CB 2.791 34.738 31.823 0.206 0.000 1.019 823 V HN 0.870 nan 8.190 nan 0.000 0.445 824 W N 3.376 124.775 121.300 0.167 0.000 2.538 824 W HA 0.337 4.997 4.660 -0.000 0.000 0.291 824 W C 0.122 176.749 176.519 0.181 0.000 1.020 824 W CA -0.404 57.047 57.345 0.176 0.000 1.375 824 W CB 1.603 31.192 29.460 0.216 0.000 1.247 824 W HN 0.432 nan 8.180 nan 0.000 0.377 825 V N 3.032 123.003 119.914 0.095 0.000 2.282 825 V HA -0.354 3.766 4.120 0.000 0.000 0.249 825 V C 2.346 178.523 176.094 0.139 0.000 1.057 825 V CA 3.244 65.601 62.300 0.095 0.000 1.032 825 V CB -0.755 31.078 31.823 0.017 0.000 0.645 825 V HN 0.648 nan 8.190 nan 0.000 0.447 826 S N -0.737 115.057 115.700 0.157 0.000 2.469 826 S HA -0.170 4.300 4.470 0.000 0.000 0.238 826 S C 1.765 176.562 174.600 0.329 0.000 0.998 826 S CA 1.586 59.907 58.200 0.201 0.000 0.957 826 S CB -0.478 62.832 63.200 0.183 0.000 0.764 826 S HN 0.589 nan 8.310 nan 0.000 0.514 827 F N 1.597 121.707 119.950 0.266 0.000 2.383 827 F HA 0.494 5.021 4.527 0.000 0.000 0.287 827 F C 2.113 177.944 175.800 0.052 0.000 1.069 827 F CA 0.213 58.307 58.000 0.157 0.000 1.402 827 F CB 0.300 39.405 39.000 0.175 0.000 1.116 827 F HN 0.016 nan 8.300 nan 0.000 0.549 828 R N 0.447 120.877 120.500 -0.117 0.000 2.549 828 R HA 0.321 4.661 4.340 0.000 0.000 0.361 828 R C 0.062 176.299 176.300 -0.106 0.000 0.969 828 R CA 0.513 56.390 56.100 -0.372 0.000 1.158 828 R CB 0.237 30.199 30.300 -0.565 0.000 1.456 828 R HN 0.404 nan 8.270 nan 0.000 0.540 829 G N -0.073 108.739 108.800 0.021 0.000 2.758 829 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 829 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 829 G C 0.536 175.504 174.900 0.113 0.000 1.389 829 G CA -0.235 44.894 45.100 0.047 0.000 0.845 829 G HN 0.181 nan 8.290 nan 0.000 0.572 830 A N -0.467 122.403 122.820 0.083 0.000 2.067 830 A HA 0.314 4.634 4.320 0.000 0.000 0.217 830 A C 1.516 179.153 177.584 0.089 0.000 1.156 830 A CA 2.071 54.177 52.037 0.116 0.000 0.683 830 A CB -0.245 18.800 19.000 0.076 0.000 0.808 830 A HN 1.432 nan 8.150 nan 0.000 0.455 831 D N -2.810 117.549 120.400 -0.070 0.000 2.755 831 D HA 0.347 4.987 4.640 0.000 0.000 0.257 831 D C -0.520 175.623 176.300 -0.261 0.000 1.291 831 D CA -0.367 53.317 54.000 -0.527 0.000 0.836 831 D CB -0.222 40.257 40.800 -0.535 0.000 1.059 831 D HN 0.278 nan 8.370 nan 0.000 0.486 832 Y N 0.519 120.864 120.300 0.074 0.000 2.354 832 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 832 Y C -1.367 174.748 175.900 0.358 0.000 1.011 832 Y CA -1.485 56.733 58.100 0.197 0.000 1.099 832 Y CB 2.114 40.617 38.460 0.071 0.000 1.179 832 Y HN -0.017 nan 8.280 nan 0.000 0.442 833 S N 6.727 122.577 115.700 0.251 0.000 2.437 833 S HA 0.622 5.092 4.470 0.000 0.000 0.305 833 S C -0.780 174.052 174.600 0.386 0.000 1.109 833 S CA -0.610 57.764 58.200 0.291 0.000 1.099 833 S CB 0.203 63.485 63.200 0.138 0.000 1.004 833 S HN 0.706 nan 8.310 nan 0.000 0.475 834 L N 5.008 126.451 121.223 0.367 0.000 2.452 834 L HA 0.418 4.758 4.340 0.000 0.000 0.267 834 L C 1.955 178.829 176.870 0.006 0.000 1.188 834 L CA -0.382 54.647 54.840 0.315 0.000 0.821 834 L CB 0.439 42.661 42.059 0.273 0.000 1.102 834 L HN 0.753 nan 8.230 nan 0.000 0.470 835 R N 1.434 121.662 120.500 -0.453 0.000 2.055 835 R HA 0.161 4.501 4.340 0.000 0.000 0.226 835 R C 0.053 176.203 176.300 -0.250 0.000 1.135 835 R CA 0.995 56.532 56.100 -0.938 0.000 0.959 835 R CB 0.264 29.707 30.300 -1.428 0.000 0.854 835 R HN 0.765 nan 8.270 nan 0.000 0.431 836 A N 0.390 123.126 122.820 -0.139 0.000 2.422 836 A HA 0.632 4.952 4.320 0.000 0.000 0.302 836 A C -1.427 176.151 177.584 -0.010 0.000 1.041 836 A CA -0.537 51.475 52.037 -0.041 0.000 0.708 836 A CB 2.280 21.240 19.000 -0.067 0.000 1.257 836 A HN 0.055 nan 8.150 nan 0.000 0.414 837 V N 2.389 122.311 119.914 0.013 0.000 3.087 837 V HA 0.858 4.978 4.120 0.000 0.000 0.306 837 V C -0.860 175.247 176.094 0.020 0.000 1.187 837 V CA -0.604 61.701 62.300 0.008 0.000 0.999 837 V CB 2.517 34.368 31.823 0.047 0.000 1.049 837 V HN 1.273 nan 8.190 nan 0.000 0.431 838 R N 3.796 124.295 120.500 -0.002 0.000 2.664 838 R HA 0.701 5.041 4.340 0.000 0.000 0.266 838 R C -2.186 174.106 176.300 -0.012 0.000 1.046 838 R CA -0.877 55.235 56.100 0.020 0.000 0.885 838 R CB 1.875 32.178 30.300 0.005 0.000 1.254 838 R HN 0.600 nan 8.270 nan 0.000 0.465 839 M N 2.909 122.523 119.600 0.024 0.000 2.311 839 M HA 0.479 4.959 4.480 0.000 0.000 0.325 839 M C -0.912 175.358 176.300 -0.050 0.000 1.061 839 M CA -0.609 54.682 55.300 -0.016 0.000 0.957 839 M CB 2.358 34.999 32.600 0.068 0.000 1.646 839 M HN 0.698 nan 8.290 nan 0.000 0.434 840 K N 4.000 124.332 120.400 -0.113 0.000 2.527 840 K HA 0.808 5.128 4.320 0.000 0.000 0.260 840 K C -1.722 174.953 176.600 0.125 0.000 0.937 840 K CA -0.823 55.450 56.287 -0.024 0.000 0.826 840 K CB 2.407 34.850 32.500 -0.094 0.000 1.359 840 K HN 0.866 nan 8.250 nan 0.000 0.434 841 I N -1.317 119.443 120.570 0.316 0.000 3.002 841 I HA 0.710 4.880 4.170 0.000 0.000 0.310 841 I C -1.173 175.136 176.117 0.319 0.000 1.087 841 I CA -1.178 60.335 61.300 0.355 0.000 1.017 841 I CB 2.445 40.574 38.000 0.214 0.000 1.226 841 I HN 0.929 nan 8.210 nan 0.000 0.443 842 R N 2.172 122.731 120.500 0.099 0.000 2.664 842 R HA 0.507 4.847 4.340 0.000 0.000 0.260 842 R C -3.394 172.822 176.300 -0.140 0.000 1.062 842 R CA -1.510 54.493 56.100 -0.162 0.000 0.902 842 R CB 1.213 31.138 30.300 -0.625 0.000 1.258 842 R HN 0.330 nan 8.270 nan 0.000 0.465 843 P HA 0.023 nan 4.420 nan 0.000 0.263 843 P C 0.822 178.033 177.300 -0.148 0.000 1.195 843 P CA -0.422 62.610 63.100 -0.112 0.000 0.762 843 P CB 0.413 32.054 31.700 -0.099 0.000 0.799 844 L N 3.619 124.757 121.223 -0.141 0.000 2.137 844 L HA -0.178 4.162 4.340 0.000 0.000 0.213 844 L C 2.137 178.933 176.870 -0.123 0.000 1.085 844 L CA 1.519 56.268 54.840 -0.152 0.000 0.760 844 L CB -2.096 39.847 42.059 -0.193 0.000 0.893 844 L HN 0.145 nan 8.230 nan 0.000 0.434 845 V N -0.014 119.835 119.914 -0.108 0.000 2.568 845 V HA -0.179 3.941 4.120 0.000 0.000 0.253 845 V C 1.773 177.806 176.094 -0.103 0.000 1.072 845 V CA 1.763 64.010 62.300 -0.087 0.000 1.084 845 V CB -0.830 30.949 31.823 -0.074 0.000 0.676 845 V HN 0.832 nan 8.190 nan 0.000 0.469 846 T N -1.917 112.552 114.554 -0.142 0.000 2.814 846 T HA 0.569 4.919 4.350 0.000 0.000 0.284 846 T C -0.273 174.310 174.700 -0.196 0.000 0.998 846 T CA -0.474 61.525 62.100 -0.168 0.000 0.935 846 T CB 1.907 70.650 68.868 -0.208 0.000 1.167 846 T HN 0.344 nan 8.240 nan 0.000 0.545 847 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 847 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 847 Q CA 0.000 55.664 55.803 -0.232 0.000 1.022 847 Q CB 0.000 28.650 28.738 -0.146 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481