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 1ezs_1_D DATA FIRST_RESID 716 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGDEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 716 I HA 0.000 nan 4.170 nan 0.000 0.288 716 I C 0.000 176.111 176.117 -0.010 0.000 1.063 716 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 716 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 717 V N 4.455 124.378 119.914 0.014 0.000 2.407 717 V HA 0.682 4.656 4.120 -0.244 0.000 0.278 717 V C 1.196 177.302 176.094 0.019 0.000 1.037 717 V CA 0.699 63.009 62.300 0.016 0.000 0.900 717 V CB 1.256 33.092 31.823 0.022 0.000 0.983 717 V HN 1.135 nan 8.190 nan 0.000 0.459 718 G N 3.626 112.433 108.800 0.011 0.000 2.143 718 G HA2 -0.156 3.658 3.960 -0.244 0.000 0.248 718 G HA3 -0.156 3.658 3.960 -0.244 0.000 0.248 718 G C 0.492 175.413 174.900 0.034 0.000 0.991 718 G CA 0.209 45.316 45.100 0.012 0.000 0.689 718 G HN 1.267 nan 8.290 nan 0.000 0.522 719 G N -0.639 108.172 108.800 0.019 0.000 2.641 719 G HA2 0.846 4.659 3.960 -0.244 0.000 0.239 719 G HA3 0.846 4.659 3.960 -0.244 0.000 0.239 719 G C -0.323 174.627 174.900 0.084 0.000 1.402 719 G CA -0.338 44.767 45.100 0.009 0.000 1.046 719 G HN 1.359 nan 8.290 nan 0.000 0.565 720 Y N -3.269 117.019 120.300 -0.021 0.000 2.588 720 Y HA 0.643 5.048 4.550 -0.241 0.000 0.343 720 Y C -0.191 175.691 175.900 -0.029 0.000 1.065 720 Y CA -1.409 56.680 58.100 -0.019 0.000 1.038 720 Y CB 0.527 38.981 38.460 -0.010 0.000 1.297 720 Y HN 0.422 nan 8.280 nan 0.000 0.467 721 T N 2.608 117.226 114.554 0.105 0.000 2.817 721 T HA 0.150 4.354 4.350 -0.244 0.000 0.295 721 T C -0.006 174.754 174.700 0.101 0.000 0.958 721 T CA -0.149 61.971 62.100 0.033 0.000 1.157 721 T CB -0.579 68.334 68.868 0.076 0.000 0.898 721 T HN 0.764 nan 8.240 nan 0.000 0.536 722 c N 4.116 122.697 118.600 -0.032 0.000 2.679 722 c HA 0.130 4.554 4.570 -0.244 0.000 0.417 722 c C 1.275 175.471 174.090 0.177 0.000 1.302 722 c CA -0.704 55.650 56.329 0.040 0.000 1.973 722 c CB -0.561 41.907 42.510 -0.069 0.000 2.715 722 c HN 0.787 nan 8.230 nan 0.000 0.628 723 Q N 1.506 121.392 119.800 0.144 0.000 2.300 723 Q HA 0.032 4.225 4.340 -0.244 0.000 0.280 723 Q C 0.370 176.384 176.000 0.024 0.000 1.033 723 Q CA 0.221 56.075 55.803 0.084 0.000 0.903 723 Q CB 0.448 29.221 28.738 0.059 0.000 1.195 723 Q HN 0.779 nan 8.270 nan 0.000 0.386 724 E N 4.095 124.217 120.200 -0.130 0.000 2.820 724 E HA -0.257 3.946 4.350 -0.244 0.000 0.251 724 E C -0.448 176.073 176.600 -0.131 0.000 0.944 724 E CA 0.332 56.514 56.400 -0.364 0.000 0.955 724 E CB 0.150 29.551 29.700 -0.497 0.000 0.904 724 E HN 0.736 nan 8.360 nan 0.000 0.513 725 N N 2.324 120.993 118.700 -0.053 0.000 2.741 725 N HA -0.221 4.373 4.740 -0.244 0.000 0.250 725 N C 0.377 175.872 175.510 -0.025 0.000 1.115 725 N CA 1.240 54.281 53.050 -0.016 0.000 0.724 725 N CB -1.785 36.689 38.487 -0.022 0.000 1.090 725 N HN 0.525 nan 8.380 nan 0.000 0.558 726 S N -2.191 113.495 115.700 -0.023 0.000 2.548 726 S HA 0.237 4.561 4.470 -0.244 0.000 0.215 726 S C 0.689 175.237 174.600 -0.086 0.000 0.976 726 S CA 0.103 58.289 58.200 -0.024 0.000 0.908 726 S CB 0.712 63.919 63.200 0.012 0.000 0.781 726 S HN 0.076 nan 8.310 nan 0.000 0.519 727 V N 2.931 122.731 119.914 -0.190 0.000 2.361 727 V HA 0.350 4.324 4.120 -0.244 0.000 0.252 727 V C -2.143 173.632 176.094 -0.531 0.000 0.986 727 V CA -1.408 60.590 62.300 -0.504 0.000 1.033 727 V CB 0.822 32.368 31.823 -0.463 0.000 1.282 727 V HN 0.153 nan 8.190 nan 0.000 0.514 728 P HA -0.144 nan 4.420 nan 0.000 0.220 728 P C 1.263 178.513 177.300 -0.082 0.000 1.148 728 P CA 1.230 64.250 63.100 -0.133 0.000 0.803 728 P CB -0.029 31.670 31.700 -0.003 0.000 0.782 729 Y N -1.303 119.028 120.300 0.051 0.000 2.546 729 Y HA 0.217 4.619 4.550 -0.246 0.000 0.287 729 Y C 1.077 177.014 175.900 0.062 0.000 1.158 729 Y CA -0.834 57.298 58.100 0.053 0.000 1.307 729 Y CB -1.540 36.945 38.460 0.042 0.000 1.036 729 Y HN -0.106 nan 8.280 nan 0.000 0.532 730 Q N 2.504 122.223 119.800 -0.135 0.000 2.332 730 Q HA 0.432 4.626 4.340 -0.244 0.000 0.263 730 Q C -0.418 175.673 176.000 0.152 0.000 0.979 730 Q CA -0.291 55.523 55.803 0.019 0.000 0.885 730 Q CB 1.245 29.891 28.738 -0.153 0.000 1.218 730 Q HN 0.351 nan 8.270 nan 0.000 0.405 731 V N 0.435 120.468 119.914 0.200 0.000 3.141 731 V HA 0.877 4.851 4.120 -0.244 0.000 0.312 731 V C -0.933 175.305 176.094 0.240 0.000 1.157 731 V CA -0.558 61.853 62.300 0.184 0.000 1.041 731 V CB 2.026 33.902 31.823 0.090 0.000 1.071 731 V HN 0.760 nan 8.190 nan 0.000 0.441 732 S N 2.118 117.867 115.700 0.082 0.000 2.502 732 S HA 0.733 5.057 4.470 -0.244 0.000 0.304 732 S C -0.806 173.678 174.600 -0.193 0.000 1.097 732 S CA -0.765 57.443 58.200 0.013 0.000 1.045 732 S CB 0.930 63.987 63.200 -0.238 0.000 1.019 732 S HN 0.848 nan 8.310 nan 0.000 0.481 733 L N 4.847 125.837 121.223 -0.388 0.000 2.307 733 L HA 0.568 4.761 4.340 -0.244 0.000 0.282 733 L C 0.591 177.051 176.870 -0.684 0.000 1.051 733 L CA -0.723 53.769 54.840 -0.581 0.000 0.804 733 L CB 1.101 42.630 42.059 -0.882 0.000 1.197 733 L HN 0.701 nan 8.230 nan 0.000 0.431 738 G N 1.129 109.866 108.800 -0.105 0.000 2.213 738 G HA2 -0.145 3.669 3.960 -0.244 0.000 0.226 738 G HA3 -0.145 3.669 3.960 -0.244 0.000 0.226 738 G C -0.272 174.722 174.900 0.157 0.000 0.992 738 G CA 0.679 45.809 45.100 0.049 0.000 0.632 738 G HN 1.797 nan 8.290 nan 0.000 0.511 739 Y N -2.315 118.003 120.300 0.030 0.000 2.732 739 Y HA 0.689 5.090 4.550 -0.249 0.000 0.342 739 Y C -0.563 175.395 175.900 0.097 0.000 1.203 739 Y CA -1.459 56.668 58.100 0.045 0.000 1.092 739 Y CB 0.072 38.567 38.460 0.057 0.000 1.345 739 Y HN 0.490 nan 8.280 nan 0.000 0.458 740 H N 2.235 121.296 119.070 -0.015 0.000 2.767 740 H HA 0.381 4.792 4.556 -0.241 0.000 0.316 740 H C -0.088 175.274 175.328 0.058 0.000 1.059 740 H CA 0.225 56.198 56.048 -0.125 0.000 1.461 740 H CB 0.612 30.290 29.762 -0.140 0.000 1.475 740 H HN 0.660 nan 8.280 nan 0.000 0.531 741 F N 1.076 120.623 119.950 -0.672 0.000 2.784 741 F HA 0.434 4.807 4.527 -0.258 0.000 0.316 741 F C -0.404 175.153 175.800 -0.405 0.000 1.026 741 F CA -0.657 57.122 58.000 -0.368 0.000 1.188 741 F CB 0.094 38.955 39.000 -0.231 0.000 0.999 741 F HN 0.450 nan 8.300 nan 0.000 0.605 742 c N 0.569 118.464 118.600 -1.174 0.000 3.318 742 c HA 0.811 5.235 4.570 -0.244 0.000 0.322 742 c C 0.632 174.461 174.090 -0.436 0.000 1.398 742 c CA -0.531 55.425 56.329 -0.621 0.000 1.339 742 c CB 1.191 43.399 42.510 -0.503 0.000 1.668 742 c HN 0.680 nan 8.230 nan 0.000 0.462 743 G N -0.391 108.352 108.800 -0.096 0.000 2.552 743 G HA2 0.820 4.634 3.960 -0.244 0.000 0.318 743 G HA3 0.820 4.634 3.960 -0.244 0.000 0.318 743 G C -0.411 174.484 174.900 -0.007 0.000 1.240 743 G CA 0.120 45.266 45.100 0.075 0.000 1.002 743 G HN 1.392 nan 8.290 nan 0.000 0.493 744 G N -1.766 107.071 108.800 0.061 0.000 2.559 744 G HA2 0.528 4.342 3.960 -0.244 0.000 0.291 744 G HA3 0.528 4.342 3.960 -0.244 0.000 0.291 744 G C -1.427 173.543 174.900 0.116 0.000 1.424 744 G CA -0.276 44.856 45.100 0.053 0.000 0.786 744 G HN 0.815 nan 8.290 nan 0.000 0.485 745 S N -0.814 114.957 115.700 0.119 0.000 2.521 745 S HA 0.547 4.871 4.470 -0.244 0.000 0.295 745 S C -0.975 173.712 174.600 0.144 0.000 1.098 745 S CA -0.479 57.820 58.200 0.164 0.000 0.999 745 S CB 1.703 64.977 63.200 0.123 0.000 1.034 745 S HN 0.725 nan 8.310 nan 0.000 0.483 746 L N 5.144 126.470 121.223 0.173 0.000 2.278 746 L HA 0.490 4.684 4.340 -0.244 0.000 0.287 746 L C 0.575 177.523 176.870 0.130 0.000 1.072 746 L CA 0.127 55.055 54.840 0.147 0.000 0.819 746 L CB 0.158 42.306 42.059 0.149 0.000 1.176 746 L HN 0.815 nan 8.230 nan 0.000 0.435 747 I N 1.156 121.804 120.570 0.129 0.000 3.854 747 I HA 0.408 4.432 4.170 -0.244 0.000 0.312 747 I C -0.173 176.003 176.117 0.099 0.000 1.273 747 I CA -0.167 61.188 61.300 0.093 0.000 1.298 747 I CB -0.101 37.940 38.000 0.069 0.000 1.071 747 I HN 0.685 nan 8.210 nan 0.000 0.428 748 N N -0.237 118.548 118.700 0.142 0.000 3.046 748 N HA 0.063 4.657 4.740 -0.244 0.000 0.243 748 N C -0.225 175.366 175.510 0.134 0.000 1.452 748 N CA -0.140 52.990 53.050 0.134 0.000 0.882 748 N CB 0.356 38.933 38.487 0.149 0.000 1.425 748 N HN -0.016 nan 8.380 nan 0.000 0.517 749 D N -1.467 118.995 120.400 0.102 0.000 2.357 749 D HA -0.206 4.288 4.640 -0.244 0.000 0.216 749 D C 0.675 176.998 176.300 0.038 0.000 0.973 749 D CA 1.427 55.467 54.000 0.067 0.000 0.912 749 D CB 0.102 40.932 40.800 0.049 0.000 0.900 749 D HN 0.696 nan 8.370 nan 0.000 0.501 750 Q N -2.074 117.757 119.800 0.053 0.000 2.113 750 Q HA 0.213 4.407 4.340 -0.244 0.000 0.225 750 Q C -1.064 174.755 176.000 -0.301 0.000 0.786 750 Q CA -0.456 55.278 55.803 -0.116 0.000 0.989 750 Q CB 0.648 29.289 28.738 -0.162 0.000 1.174 750 Q HN 0.219 nan 8.270 nan 0.000 0.470 751 W N -0.142 121.159 121.300 0.002 0.000 2.819 751 W HA 0.614 5.125 4.660 -0.248 0.000 0.337 751 W C -0.911 175.614 176.519 0.009 0.000 1.077 751 W CA -0.659 56.685 57.345 -0.003 0.000 1.226 751 W CB 1.681 31.130 29.460 -0.018 0.000 1.419 751 W HN -0.328 nan 8.180 nan 0.000 0.502 752 V N 3.237 123.303 119.914 0.253 0.000 2.656 752 V HA 0.524 4.498 4.120 -0.244 0.000 0.307 752 V C -0.613 175.585 176.094 0.173 0.000 1.051 752 V CA -1.095 61.304 62.300 0.164 0.000 0.893 752 V CB 1.795 33.666 31.823 0.081 0.000 0.999 752 V HN 0.293 nan 8.190 nan 0.000 0.426 753 V N 3.425 123.419 119.914 0.133 0.000 2.472 753 V HA 0.810 4.783 4.120 -0.244 0.000 0.290 753 V C 0.196 176.334 176.094 0.074 0.000 1.037 753 V CA 0.095 62.464 62.300 0.115 0.000 0.908 753 V CB 1.578 33.459 31.823 0.096 0.000 0.985 753 V HN 0.965 nan 8.190 nan 0.000 0.454 754 S N 2.173 117.902 115.700 0.049 0.000 2.843 754 S HA 0.844 5.168 4.470 -0.244 0.000 0.301 754 S C -0.815 173.753 174.600 -0.053 0.000 1.206 754 S CA 0.116 58.311 58.200 -0.008 0.000 0.875 754 S CB 1.557 64.735 63.200 -0.037 0.000 1.248 754 S HN 1.187 nan 8.310 nan 0.000 0.555 755 A N 0.590 123.330 122.820 -0.134 0.000 2.310 755 A HA 0.756 4.930 4.320 -0.244 0.000 0.299 755 A C 1.096 178.497 177.584 -0.305 0.000 1.147 755 A CA 0.172 52.077 52.037 -0.220 0.000 0.818 755 A CB 0.521 19.332 19.000 -0.315 0.000 1.096 755 A HN 1.362 nan 8.150 nan 0.000 0.495 756 A N 0.990 123.567 122.820 -0.405 0.000 2.015 756 A HA -0.119 4.055 4.320 -0.244 0.000 0.219 756 A C 1.696 178.942 177.584 -0.563 0.000 1.163 756 A CA 1.646 53.319 52.037 -0.607 0.000 0.646 756 A CB -0.903 17.388 19.000 -1.181 0.000 0.806 756 A HN 1.057 nan 8.150 nan 0.000 0.448 757 H N -2.368 116.490 119.070 -0.353 0.000 2.547 757 H HA 0.006 4.533 4.556 -0.048 0.000 0.272 757 H C 1.204 176.584 175.328 0.086 0.000 0.989 757 H CA 1.149 57.185 56.048 -0.020 0.000 1.214 757 H CB -0.602 29.239 29.762 0.132 0.000 1.389 757 H HN 0.384 nan 8.280 nan 0.000 0.577 758 c N 1.409 119.834 118.600 -0.292 0.000 2.573 758 c HA 0.067 4.491 4.570 -0.244 0.000 0.273 758 c C 0.799 174.982 174.090 0.154 0.000 1.346 758 c CA -0.645 55.690 56.329 0.011 0.000 1.702 758 c CB -2.503 39.959 42.510 -0.080 0.000 1.751 758 c HN 0.522 nan 8.230 nan 0.000 0.583 759 Y N 2.869 123.156 120.300 -0.021 0.000 2.610 759 Y HA 0.282 4.680 4.550 -0.252 0.000 0.332 759 Y C 0.388 176.270 175.900 -0.031 0.000 1.201 759 Y CA 0.904 58.999 58.100 -0.008 0.000 1.465 759 Y CB 0.133 38.579 38.460 -0.023 0.000 1.283 759 Y HN 0.247 nan 8.280 nan 0.000 0.563 760 K N 2.776 122.613 120.400 -0.939 0.000 2.546 760 K HA 0.171 4.344 4.320 -0.244 0.000 0.264 760 K C 0.477 176.554 176.600 -0.871 0.000 0.937 760 K CA -0.094 55.776 56.287 -0.694 0.000 0.833 760 K CB 2.052 34.260 32.500 -0.488 0.000 1.378 760 K HN 0.649 nan 8.250 nan 0.000 0.432 761 S N 0.954 116.384 115.700 -0.450 0.000 2.382 761 S HA -0.043 4.281 4.470 -0.244 0.000 0.228 761 S C 0.751 175.233 174.600 -0.196 0.000 1.027 761 S CA 0.704 58.761 58.200 -0.238 0.000 0.991 761 S CB 0.039 63.208 63.200 -0.051 0.000 0.823 761 S HN 0.409 nan 8.310 nan 0.000 0.469 762 R N 0.823 121.212 120.500 -0.186 0.000 2.393 762 R HA 0.656 4.850 4.340 -0.244 0.000 0.315 762 R C -1.224 174.997 176.300 -0.132 0.000 0.952 762 R CA -0.353 55.669 56.100 -0.131 0.000 0.842 762 R CB 1.290 31.535 30.300 -0.093 0.000 1.163 762 R HN 0.380 nan 8.270 nan 0.000 0.450 763 I N 1.896 122.405 120.570 -0.101 0.000 2.619 763 I HA 0.268 4.292 4.170 -0.244 0.000 0.292 763 I C -0.309 175.765 176.117 -0.072 0.000 1.100 763 I CA -0.741 60.525 61.300 -0.056 0.000 1.043 763 I CB 2.824 40.803 38.000 -0.035 0.000 1.239 763 I HN 0.294 nan 8.210 nan 0.000 0.420 764 Q N 5.190 124.938 119.800 -0.088 0.000 2.316 764 Q HA 0.587 4.781 4.340 -0.244 0.000 0.264 764 Q C -1.757 174.146 176.000 -0.161 0.000 0.987 764 Q CA -0.655 55.078 55.803 -0.118 0.000 0.852 764 Q CB 2.364 31.016 28.738 -0.142 0.000 1.287 764 Q HN 0.509 nan 8.270 nan 0.000 0.448 765 V N 4.595 124.431 119.914 -0.129 0.000 2.439 765 V HA 0.537 4.510 4.120 -0.244 0.000 0.282 765 V C 0.111 176.129 176.094 -0.126 0.000 1.039 765 V CA -0.458 61.767 62.300 -0.124 0.000 0.913 765 V CB 1.406 33.188 31.823 -0.067 0.000 0.983 765 V HN 0.821 nan 8.190 nan 0.000 0.460 769 G N -0.052 108.820 108.800 0.119 0.000 2.203 769 G HA2 -0.195 3.619 3.960 -0.244 0.000 0.263 769 G HA3 -0.195 3.619 3.960 -0.244 0.000 0.263 769 G C 0.123 175.109 174.900 0.144 0.000 1.012 769 G CA 0.304 45.469 45.100 0.109 0.000 0.749 769 G HN 0.478 nan 8.290 nan 0.000 0.512 770 E N -1.009 119.302 120.200 0.185 0.000 2.349 770 E HA 0.432 4.636 4.350 -0.244 0.000 0.265 770 E C 0.899 177.720 176.600 0.369 0.000 1.064 770 E CA -0.403 56.118 56.400 0.201 0.000 0.886 770 E CB 1.176 30.884 29.700 0.014 0.000 1.036 770 E HN 0.511 nan 8.360 nan 0.000 0.413 771 H N 1.900 121.104 119.070 0.224 0.000 1.855 771 H HA 0.109 4.519 4.556 -0.242 0.000 0.178 771 H C -0.225 175.288 175.328 0.308 0.000 0.923 771 H CA -0.075 56.131 56.048 0.264 0.000 0.993 771 H CB 0.914 30.756 29.762 0.133 0.000 1.078 771 H HN 0.447 nan 8.280 nan 0.000 0.349 772 N N 1.476 120.288 118.700 0.186 0.000 2.589 772 N HA 0.114 4.708 4.740 -0.244 0.000 0.232 772 N C 0.680 176.150 175.510 -0.067 0.000 1.015 772 N CA -0.171 52.919 53.050 0.067 0.000 0.931 772 N CB 0.669 39.215 38.487 0.098 0.000 1.150 772 N HN 0.191 nan 8.380 nan 0.000 0.512 773 I N 3.138 123.538 120.570 -0.283 0.000 2.657 773 I HA -0.156 3.868 4.170 -0.244 0.000 0.261 773 I C 0.948 176.908 176.117 -0.262 0.000 1.212 773 I CA 1.076 62.056 61.300 -0.533 0.000 1.453 773 I CB -0.102 37.222 38.000 -1.127 0.000 1.092 773 I HN 0.656 nan 8.210 nan 0.000 0.452 774 N N -0.863 117.757 118.700 -0.133 0.000 2.236 774 N HA 0.156 4.749 4.740 -0.244 0.000 0.196 774 N C -0.296 175.205 175.510 -0.015 0.000 1.114 774 N CA 0.212 53.224 53.050 -0.063 0.000 0.859 774 N CB 1.615 40.079 38.487 -0.039 0.000 0.982 774 N HN 0.123 nan 8.380 nan 0.000 0.493 775 V N 1.483 121.397 119.914 0.001 0.000 2.668 775 V HA 0.324 4.298 4.120 -0.244 0.000 0.304 775 V C -0.863 175.253 176.094 0.037 0.000 1.071 775 V CA -0.749 61.565 62.300 0.023 0.000 0.894 775 V CB 2.058 33.895 31.823 0.025 0.000 1.008 775 V HN -0.031 nan 8.190 nan 0.000 0.425 776 L N 5.992 127.238 121.223 0.037 0.000 2.678 776 L HA 0.196 4.390 4.340 -0.244 0.000 0.276 776 L C 1.113 177.987 176.870 0.006 0.000 1.142 776 L CA 0.351 55.204 54.840 0.022 0.000 0.961 776 L CB 0.414 42.469 42.059 -0.006 0.000 1.291 776 L HN 0.774 nan 8.230 nan 0.000 0.476 777 E N 2.159 122.369 120.200 0.016 0.000 2.502 777 E HA 0.050 4.254 4.350 -0.244 0.000 0.194 777 E C 1.601 178.194 176.600 -0.011 0.000 1.062 777 E CA 0.553 56.962 56.400 0.015 0.000 0.867 777 E CB 0.306 30.031 29.700 0.042 0.000 0.888 777 E HN 0.977 nan 8.360 nan 0.000 0.510 778 G N 2.317 111.093 108.800 -0.040 0.000 2.498 778 G HA2 -0.362 3.452 3.960 -0.244 0.000 0.229 778 G HA3 -0.362 3.452 3.960 -0.244 0.000 0.229 778 G C 0.563 175.417 174.900 -0.076 0.000 1.156 778 G CA 0.420 45.481 45.100 -0.064 0.000 0.680 778 G HN 0.452 nan 8.290 nan 0.000 0.512 779 D N 2.145 122.518 120.400 -0.044 0.000 3.060 779 D HA 0.457 4.951 4.640 -0.244 0.000 0.245 779 D C 0.341 176.626 176.300 -0.025 0.000 1.274 779 D CA 0.150 54.128 54.000 -0.036 0.000 0.864 779 D CB 0.011 40.802 40.800 -0.015 0.000 1.073 779 D HN 0.573 nan 8.370 nan 0.000 0.473 780 E N -0.100 120.058 120.200 -0.069 0.000 2.235 780 E HA 0.456 4.660 4.350 -0.244 0.000 0.265 780 E C -0.431 176.112 176.600 -0.095 0.000 0.940 780 E CA -0.785 55.599 56.400 -0.025 0.000 0.819 780 E CB 1.671 31.397 29.700 0.043 0.000 1.206 780 E HN 0.070 nan 8.360 nan 0.000 0.409 781 Q N 1.386 121.220 119.800 0.057 0.000 2.327 781 Q HA 0.386 4.580 4.340 -0.244 0.000 0.270 781 Q C -1.228 174.964 176.000 0.320 0.000 1.022 781 Q CA -0.666 55.174 55.803 0.061 0.000 0.773 781 Q CB 1.264 30.034 28.738 0.053 0.000 1.251 781 Q HN 0.345 nan 8.270 nan 0.000 0.457 782 F N 2.244 122.175 119.950 -0.032 0.000 2.385 782 F HA 0.445 4.828 4.527 -0.240 0.000 0.360 782 F C -0.003 175.772 175.800 -0.041 0.000 1.122 782 F CA -1.270 56.706 58.000 -0.041 0.000 1.090 782 F CB 1.095 40.069 39.000 -0.043 0.000 1.150 782 F HN 0.138 nan 8.300 nan 0.000 0.472 783 V N 3.734 123.721 119.914 0.122 0.000 2.588 783 V HA 0.395 4.369 4.120 -0.244 0.000 0.304 783 V C -0.034 176.055 176.094 -0.008 0.000 1.042 783 V CA -1.132 61.191 62.300 0.038 0.000 0.877 783 V CB 1.935 33.764 31.823 0.009 0.000 0.996 783 V HN 0.517 nan 8.190 nan 0.000 0.425 784 N N 1.899 120.586 118.700 -0.021 0.000 2.424 784 N HA 0.557 5.150 4.740 -0.244 0.000 0.257 784 N C 0.063 175.531 175.510 -0.070 0.000 1.250 784 N CA -0.135 52.888 53.050 -0.046 0.000 0.946 784 N CB 1.115 39.579 38.487 -0.039 0.000 1.175 784 N HN 0.940 nan 8.380 nan 0.000 0.477 785 A N 0.029 122.802 122.820 -0.078 0.000 2.276 785 A HA 0.586 4.760 4.320 -0.244 0.000 0.300 785 A C 0.818 178.346 177.584 -0.093 0.000 1.235 785 A CA -0.233 51.747 52.037 -0.095 0.000 0.867 785 A CB 0.248 19.197 19.000 -0.084 0.000 1.137 785 A HN 0.714 nan 8.150 nan 0.000 0.527 786 A N 3.172 125.917 122.820 -0.125 0.000 1.887 786 A HA 0.233 4.407 4.320 -0.244 0.000 0.212 786 A C 0.961 178.497 177.584 -0.081 0.000 1.198 786 A CA 0.958 52.932 52.037 -0.105 0.000 0.628 786 A CB 0.047 18.968 19.000 -0.133 0.000 0.847 786 A HN 0.691 nan 8.150 nan 0.000 0.449 787 K N -0.238 120.097 120.400 -0.108 0.000 2.397 787 K HA 0.660 4.834 4.320 -0.244 0.000 0.253 787 K C -1.716 174.898 176.600 0.023 0.000 0.932 787 K CA -0.218 56.054 56.287 -0.025 0.000 0.795 787 K CB 2.245 34.740 32.500 -0.007 0.000 1.159 787 K HN 0.224 nan 8.250 nan 0.000 0.424 788 I N 4.543 125.177 120.570 0.106 0.000 2.390 788 I HA 0.336 4.360 4.170 -0.244 0.000 0.283 788 I C -0.548 175.726 176.117 0.261 0.000 1.016 788 I CA -0.567 60.840 61.300 0.177 0.000 1.151 788 I CB 1.009 39.107 38.000 0.163 0.000 1.293 788 I HN 0.414 nan 8.210 nan 0.000 0.458 789 I N 6.905 127.634 120.570 0.264 0.000 2.347 789 I HA 0.275 4.299 4.170 -0.244 0.000 0.283 789 I C 0.145 176.449 176.117 0.312 0.000 1.058 789 I CA -0.574 60.888 61.300 0.270 0.000 1.202 789 I CB 0.417 38.573 38.000 0.260 0.000 1.386 789 I HN 0.470 nan 8.210 nan 0.000 0.475 790 K N 3.886 124.410 120.400 0.206 0.000 2.258 790 K HA 0.180 4.353 4.320 -0.244 0.000 0.264 790 K C 0.389 177.088 176.600 0.166 0.000 1.007 790 K CA -0.667 55.695 56.287 0.125 0.000 0.941 790 K CB 0.579 33.067 32.500 -0.019 0.000 0.966 790 K HN 0.440 nan 8.250 nan 0.000 0.480 791 H N 2.951 121.956 119.070 -0.108 0.000 3.001 791 H HA -0.032 4.381 4.556 -0.239 0.000 0.334 791 H C -1.774 173.505 175.328 -0.081 0.000 1.034 791 H CA -0.965 54.852 56.048 -0.385 0.000 1.420 791 H CB 0.963 30.351 29.762 -0.623 0.000 1.405 791 H HN 0.365 nan 8.280 nan 0.000 0.593 792 P HA -0.137 nan 4.420 nan 0.000 0.217 792 P C 0.776 178.126 177.300 0.083 0.000 1.148 792 P CA 1.235 64.304 63.100 -0.051 0.000 0.828 792 P CB 0.344 31.988 31.700 -0.092 0.000 0.783 793 N N -1.411 117.451 118.700 0.270 0.000 2.279 793 N HA 0.066 4.660 4.740 -0.244 0.000 0.226 793 N C -0.505 175.117 175.510 0.187 0.000 1.126 793 N CA -0.550 52.634 53.050 0.224 0.000 0.846 793 N CB -0.597 38.022 38.487 0.220 0.000 1.050 793 N HN -0.003 nan 8.380 nan 0.000 0.502 794 F N 1.409 121.399 119.950 0.066 0.000 2.538 794 F HA 0.197 4.524 4.527 -0.333 0.000 0.371 794 F C 0.166 175.955 175.800 -0.018 0.000 1.087 794 F CA -0.547 57.448 58.000 -0.008 0.000 1.250 794 F CB 0.512 39.507 39.000 -0.008 0.000 1.110 794 F HN -0.069 nan 8.300 nan 0.000 0.570 795 D N 6.337 126.301 120.400 -0.727 0.000 2.425 795 D HA 0.270 4.764 4.640 -0.244 0.000 0.240 795 D C 0.822 176.553 176.300 -0.947 0.000 1.080 795 D CA -0.389 53.198 54.000 -0.689 0.000 0.836 795 D CB 1.223 41.834 40.800 -0.315 0.000 1.125 795 D HN 0.708 nan 8.370 nan 0.000 0.525 796 R N 2.214 122.209 120.500 -0.841 0.000 2.070 796 R HA -0.071 4.123 4.340 -0.244 0.000 0.233 796 R C 1.606 177.713 176.300 -0.321 0.000 1.137 796 R CA 0.669 56.442 56.100 -0.546 0.000 0.945 796 R CB 0.147 30.274 30.300 -0.289 0.000 0.845 796 R HN 0.264 nan 8.270 nan 0.000 0.430 797 K N 0.244 120.485 120.400 -0.264 0.000 2.147 797 K HA -0.090 4.084 4.320 -0.244 0.000 0.205 797 K C 2.030 178.492 176.600 -0.230 0.000 1.049 797 K CA 1.909 58.071 56.287 -0.209 0.000 0.936 797 K CB -0.301 32.103 32.500 -0.160 0.000 0.722 797 K HN 0.403 nan 8.250 nan 0.000 0.446 798 T N -2.404 112.008 114.554 -0.237 0.000 3.022 798 T HA 0.192 4.396 4.350 -0.244 0.000 0.250 798 T C 1.017 175.571 174.700 -0.242 0.000 1.060 798 T CA -0.104 61.865 62.100 -0.217 0.000 1.013 798 T CB -0.019 68.763 68.868 -0.142 0.000 0.982 798 T HN 0.201 nan 8.240 nan 0.000 0.508 799 L N 0.059 121.136 121.223 -0.242 0.000 4.232 799 L HA -0.178 4.016 4.340 -0.244 0.000 0.415 799 L C 0.152 177.058 176.870 0.061 0.000 1.168 799 L CA 0.140 54.916 54.840 -0.107 0.000 0.966 799 L CB -2.478 39.375 42.059 -0.344 0.000 2.052 799 L HN 0.372 nan 8.230 nan 0.000 0.887 800 N N 1.460 120.153 118.700 -0.010 0.000 2.530 800 N HA 0.239 4.833 4.740 -0.244 0.000 0.277 800 N C 0.712 176.287 175.510 0.108 0.000 1.168 800 N CA 0.214 53.295 53.050 0.051 0.000 0.979 800 N CB 0.416 38.897 38.487 -0.010 0.000 1.141 800 N HN 0.208 nan 8.380 nan 0.000 0.459 801 N N 0.748 119.495 118.700 0.078 0.000 2.725 801 N HA -0.286 4.308 4.740 -0.244 0.000 0.251 801 N C -1.051 174.469 175.510 0.016 0.000 1.031 801 N CA 0.421 53.427 53.050 -0.074 0.000 0.720 801 N CB -1.740 36.578 38.487 -0.283 0.000 0.930 801 N HN 0.683 nan 8.380 nan 0.000 0.543 802 N N 0.470 119.226 118.700 0.093 0.000 2.895 802 N HA 0.329 4.923 4.740 -0.244 0.000 0.277 802 N C -0.560 174.844 175.510 -0.176 0.000 1.185 802 N CA -0.050 53.016 53.050 0.026 0.000 1.106 802 N CB 0.260 38.876 38.487 0.214 0.000 1.422 802 N HN 0.373 nan 8.380 nan 0.000 0.521 803 I N 2.491 122.879 120.570 -0.303 0.000 2.644 803 I HA 0.331 4.355 4.170 -0.244 0.000 0.291 803 I C -1.661 174.374 176.117 -0.136 0.000 1.180 803 I CA -0.727 60.413 61.300 -0.266 0.000 1.040 803 I CB 1.930 39.633 38.000 -0.494 0.000 1.255 803 I HN 0.298 nan 8.210 nan 0.000 0.422 804 M N 7.736 127.341 119.600 0.008 0.000 2.518 804 M HA 0.593 4.927 4.480 -0.244 0.000 0.300 804 M C -2.193 174.246 176.300 0.233 0.000 1.175 804 M CA -0.650 54.734 55.300 0.139 0.000 0.890 804 M CB 2.375 34.997 32.600 0.037 0.000 1.710 804 M HN 0.510 nan 8.290 nan 0.000 0.453 805 L N 4.654 126.060 121.223 0.305 0.000 2.365 805 L HA 0.632 4.826 4.340 -0.244 0.000 0.273 805 L C -1.274 175.790 176.870 0.324 0.000 1.000 805 L CA -0.708 54.315 54.840 0.305 0.000 0.819 805 L CB 2.221 44.412 42.059 0.219 0.000 1.284 805 L HN 0.687 nan 8.230 nan 0.000 0.418 806 I N 3.324 124.066 120.570 0.287 0.000 2.436 806 I HA 0.339 4.363 4.170 -0.244 0.000 0.289 806 I C -0.322 175.713 176.117 -0.136 0.000 1.010 806 I CA -0.560 60.793 61.300 0.089 0.000 1.098 806 I CB 2.022 40.035 38.000 0.023 0.000 1.266 806 I HN 0.464 nan 8.210 nan 0.000 0.434 807 K N 7.316 127.403 120.400 -0.522 0.000 2.213 807 K HA 0.556 4.730 4.320 -0.244 0.000 0.270 807 K C -0.862 175.413 176.600 -0.542 0.000 1.002 807 K CA -0.584 55.023 56.287 -1.134 0.000 0.868 807 K CB 1.023 32.623 32.500 -1.501 0.000 1.093 807 K HN 0.560 nan 8.250 nan 0.000 0.454 808 L N 2.716 123.674 121.223 -0.443 0.000 2.436 808 L HA 0.068 4.262 4.340 -0.244 0.000 0.265 808 L C 1.764 178.506 176.870 -0.213 0.000 1.168 808 L CA -0.263 54.432 54.840 -0.241 0.000 0.815 808 L CB 1.271 43.233 42.059 -0.162 0.000 1.109 808 L HN 0.813 nan 8.230 nan 0.000 0.462 809 S N -0.708 114.910 115.700 -0.137 0.000 2.474 809 S HA -0.004 4.319 4.470 -0.244 0.000 0.235 809 S C 0.565 175.114 174.600 -0.086 0.000 0.997 809 S CA 0.132 58.269 58.200 -0.105 0.000 0.949 809 S CB -0.070 63.087 63.200 -0.071 0.000 0.766 809 S HN 0.614 nan 8.310 nan 0.000 0.517 810 S N 1.466 117.118 115.700 -0.081 0.000 2.556 810 S HA 0.614 4.937 4.470 -0.244 0.000 0.271 810 S C -3.109 171.456 174.600 -0.057 0.000 1.135 810 S CA -1.246 56.919 58.200 -0.058 0.000 0.858 810 S CB 1.853 65.032 63.200 -0.035 0.000 1.114 810 S HN 0.062 nan 8.310 nan 0.000 0.468 811 P HA 0.281 nan 4.420 nan 0.000 0.272 811 P C -0.619 176.674 177.300 -0.012 0.000 1.230 811 P CA -0.539 62.546 63.100 -0.025 0.000 0.788 811 P CB 0.380 32.075 31.700 -0.008 0.000 0.949 812 V N -1.419 118.496 119.914 0.002 0.000 2.850 812 V HA 0.596 4.570 4.120 -0.244 0.000 0.315 812 V C -0.041 176.063 176.094 0.017 0.000 1.064 812 V CA -1.194 61.113 62.300 0.012 0.000 0.979 812 V CB 1.542 33.379 31.823 0.024 0.000 1.039 812 V HN 0.188 nan 8.190 nan 0.000 0.452 813 K N 2.814 123.223 120.400 0.016 0.000 2.273 813 K HA 0.478 4.652 4.320 -0.244 0.000 0.287 813 K C -0.912 175.702 176.600 0.023 0.000 1.089 813 K CA -0.302 55.994 56.287 0.015 0.000 0.909 813 K CB -0.135 32.369 32.500 0.007 0.000 1.123 813 K HN 0.684 nan 8.250 nan 0.000 0.473 814 L N 4.911 126.151 121.223 0.027 0.000 2.380 814 L HA 0.305 4.499 4.340 -0.244 0.000 0.273 814 L C 0.349 177.236 176.870 0.028 0.000 1.138 814 L CA 0.517 55.377 54.840 0.034 0.000 0.832 814 L CB 0.448 42.531 42.059 0.039 0.000 1.124 814 L HN 1.004 nan 8.230 nan 0.000 0.454 815 N N 1.690 120.409 118.700 0.030 0.000 3.633 815 N HA 0.474 5.068 4.740 -0.244 0.000 0.344 815 N C 0.170 175.696 175.510 0.027 0.000 1.627 815 N CA -0.131 52.933 53.050 0.024 0.000 0.754 815 N CB 0.165 38.661 38.487 0.016 0.000 2.450 815 N HN 0.230 nan 8.380 nan 0.000 0.592 816 A N -0.850 121.982 122.820 0.020 0.000 2.066 816 A HA -0.011 4.163 4.320 -0.244 0.000 0.218 816 A C 1.700 179.296 177.584 0.019 0.000 1.157 816 A CA 1.313 53.361 52.037 0.019 0.000 0.670 816 A CB -0.697 18.309 19.000 0.011 0.000 0.804 816 A HN 0.625 nan 8.150 nan 0.000 0.453 817 R N -1.604 118.907 120.500 0.020 0.000 2.335 817 R HA 0.299 4.493 4.340 -0.244 0.000 0.210 817 R C -0.760 175.560 176.300 0.033 0.000 0.892 817 R CA 0.306 56.419 56.100 0.021 0.000 1.048 817 R CB 0.158 30.471 30.300 0.021 0.000 1.067 817 R HN 0.127 nan 8.270 nan 0.000 0.524 818 V N 1.875 121.814 119.914 0.041 0.000 2.340 818 V HA 0.628 4.601 4.120 -0.244 0.000 0.277 818 V C -0.302 175.830 176.094 0.064 0.000 1.017 818 V CA -0.641 61.692 62.300 0.055 0.000 0.820 818 V CB 0.950 32.805 31.823 0.054 0.000 1.028 818 V HN 0.419 nan 8.190 nan 0.000 0.436 819 A N 3.186 126.058 122.820 0.086 0.000 2.389 819 A HA 0.947 5.121 4.320 -0.244 0.000 0.293 819 A C -0.197 177.479 177.584 0.154 0.000 1.186 819 A CA -0.632 51.471 52.037 0.109 0.000 0.828 819 A CB 2.089 21.157 19.000 0.113 0.000 1.369 819 A HN 0.517 nan 8.150 nan 0.000 0.446 820 T N -0.748 113.889 114.554 0.137 0.000 2.918 820 T HA 0.550 4.753 4.350 -0.244 0.000 0.286 820 T C -1.153 173.607 174.700 0.100 0.000 1.026 820 T CA -0.317 61.858 62.100 0.126 0.000 1.031 820 T CB 1.084 70.002 68.868 0.084 0.000 1.046 820 T HN 1.261 nan 8.240 nan 0.000 0.479 821 V N 3.523 123.449 119.914 0.020 0.000 2.581 821 V HA 0.839 4.813 4.120 -0.244 0.000 0.303 821 V C 0.195 176.232 176.094 -0.095 0.000 1.041 821 V CA -0.669 61.540 62.300 -0.151 0.000 0.907 821 V CB 1.205 32.692 31.823 -0.560 0.000 0.994 821 V HN 1.180 nan 8.190 nan 0.000 0.442 822 A N 6.519 129.286 122.820 -0.089 0.000 2.407 822 A HA 0.597 4.771 4.320 -0.244 0.000 0.248 822 A C -0.145 177.406 177.584 -0.056 0.000 1.082 822 A CA -0.364 51.641 52.037 -0.052 0.000 0.785 822 A CB 0.130 19.107 19.000 -0.037 0.000 1.020 822 A HN 0.912 nan 8.150 nan 0.000 0.489 823 L N 3.197 124.403 121.223 -0.029 0.000 2.436 823 L HA 0.283 4.477 4.340 -0.244 0.000 0.265 823 L C -1.639 175.224 176.870 -0.012 0.000 1.168 823 L CA -1.652 53.180 54.840 -0.014 0.000 0.815 823 L CB 0.687 42.745 42.059 -0.001 0.000 1.109 823 L HN 0.547 nan 8.230 nan 0.000 0.462 824 P HA 0.049 nan 4.420 nan 0.000 0.268 824 P C -0.613 176.687 177.300 0.000 0.000 1.204 824 P CA -0.320 62.778 63.100 -0.003 0.000 0.768 824 P CB 0.951 32.655 31.700 0.007 0.000 0.842 828 c N 2.502 121.098 118.600 -0.007 0.000 2.585 828 c HA 0.781 5.205 4.570 -0.244 0.000 0.406 828 c C 1.447 175.529 174.090 -0.014 0.000 1.312 828 c CA 0.132 56.456 56.329 -0.008 0.000 1.924 828 c CB -0.741 41.764 42.510 -0.009 0.000 2.578 828 c HN 1.061 nan 8.230 nan 0.000 0.580 829 A N 5.547 128.356 122.820 -0.019 0.000 2.407 829 A HA 0.577 4.751 4.320 -0.244 0.000 0.248 829 A C -1.857 175.711 177.584 -0.027 0.000 1.082 829 A CA -0.620 51.401 52.037 -0.025 0.000 0.785 829 A CB -0.276 18.703 19.000 -0.035 0.000 1.020 829 A HN 0.750 nan 8.150 nan 0.000 0.489 833 G N 0.479 109.244 108.800 -0.058 0.000 2.213 833 G HA2 -0.079 3.735 3.960 -0.244 0.000 0.236 833 G HA3 -0.079 3.735 3.960 -0.244 0.000 0.236 833 G C 0.460 175.330 174.900 -0.050 0.000 0.991 833 G CA 0.538 45.607 45.100 -0.052 0.000 0.629 833 G HN 1.696 nan 8.290 nan 0.000 0.517 834 T N 3.208 117.730 114.554 -0.053 0.000 2.853 834 T HA 0.420 4.624 4.350 -0.244 0.000 0.298 834 T C 0.366 175.031 174.700 -0.058 0.000 0.978 834 T CA 0.109 62.181 62.100 -0.047 0.000 1.152 834 T CB 1.215 70.055 68.868 -0.048 0.000 0.914 834 T HN 0.260 nan 8.240 nan 0.000 0.539 835 Q N 1.868 121.645 119.800 -0.038 0.000 2.313 835 Q HA 0.304 4.498 4.340 -0.244 0.000 0.266 835 Q C -0.290 175.691 176.000 -0.033 0.000 0.989 835 Q CA 0.010 55.794 55.803 -0.030 0.000 0.890 835 Q CB 0.825 29.564 28.738 0.001 0.000 1.200 835 Q HN 0.745 nan 8.270 nan 0.000 0.396 836 c N 1.888 120.462 118.600 -0.044 0.000 3.108 836 c HA 0.709 5.132 4.570 -0.244 0.000 0.321 836 c C -0.581 173.502 174.090 -0.012 0.000 1.357 836 c CA -0.856 55.445 56.329 -0.046 0.000 1.562 836 c CB 1.514 43.961 42.510 -0.106 0.000 2.003 836 c HN 0.775 nan 8.230 nan 0.000 0.460 837 L N 1.692 122.915 121.223 -0.000 0.000 2.376 837 L HA 0.757 4.951 4.340 -0.244 0.000 0.275 837 L C -1.047 175.829 176.870 0.009 0.000 0.987 837 L CA -0.057 54.799 54.840 0.026 0.000 0.828 837 L CB 0.709 42.808 42.059 0.068 0.000 1.249 837 L HN 0.610 nan 8.230 nan 0.000 0.409 838 I N 3.832 124.394 120.570 -0.012 0.000 2.493 838 I HA 0.702 4.726 4.170 -0.244 0.000 0.298 838 I C -0.272 175.813 176.117 -0.053 0.000 0.998 838 I CA -0.315 60.984 61.300 -0.002 0.000 1.137 838 I CB 2.098 40.110 38.000 0.020 0.000 1.310 838 I HN 0.747 nan 8.210 nan 0.000 0.445 839 S N 2.893 118.557 115.700 -0.060 0.000 2.588 839 S HA 1.009 5.333 4.470 -0.244 0.000 0.275 839 S C -0.518 173.948 174.600 -0.223 0.000 1.130 839 S CA -0.720 57.366 58.200 -0.190 0.000 0.855 839 S CB 2.377 65.433 63.200 -0.241 0.000 1.116 839 S HN 1.173 nan 8.310 nan 0.000 0.472 840 G N -0.326 108.223 108.800 -0.418 0.000 2.320 840 G HA2 0.358 4.172 3.960 -0.244 0.000 0.297 840 G HA3 0.358 4.172 3.960 -0.244 0.000 0.297 840 G C -1.480 173.081 174.900 -0.565 0.000 1.344 840 G CA -0.832 44.007 45.100 -0.435 0.000 0.851 840 G HN 0.644 nan 8.290 nan 0.000 0.567 841 W N 1.248 122.469 121.300 -0.131 0.000 3.067 841 W HA 0.416 4.927 4.660 -0.249 0.000 0.417 841 W C 1.043 177.510 176.519 -0.087 0.000 1.029 841 W CA -0.151 57.059 57.345 -0.225 0.000 1.992 841 W CB 0.797 29.921 29.460 -0.559 0.000 1.122 841 W HN 0.808 nan 8.180 nan 0.000 0.681 842 G N 1.198 110.084 108.800 0.143 0.000 2.616 842 G HA2 -0.052 3.762 3.960 -0.244 0.000 0.268 842 G HA3 -0.052 3.762 3.960 -0.244 0.000 0.268 842 G C 0.088 175.045 174.900 0.095 0.000 1.213 842 G CA -0.419 44.776 45.100 0.160 0.000 0.926 842 G HN -0.046 nan 8.290 nan 0.000 0.523 843 N N -0.821 117.935 118.700 0.093 0.000 2.293 843 N HA -0.034 4.559 4.740 -0.244 0.000 0.253 843 N C 1.510 177.042 175.510 0.038 0.000 1.248 843 N CA 0.862 53.949 53.050 0.062 0.000 0.845 843 N CB 0.860 39.382 38.487 0.058 0.000 1.073 843 N HN 0.481 nan 8.380 nan 0.000 0.464 844 T N 0.250 114.820 114.554 0.026 0.000 3.054 844 T HA 0.277 4.481 4.350 -0.244 0.000 0.255 844 T C 0.747 175.454 174.700 0.013 0.000 1.035 844 T CA -0.126 61.982 62.100 0.013 0.000 0.941 844 T CB -0.058 68.814 68.868 0.007 0.000 1.026 844 T HN 0.261 nan 8.240 nan 0.000 0.533 845 L N 1.155 122.387 121.223 0.015 0.000 2.334 845 L HA 0.479 4.673 4.340 -0.244 0.000 0.276 845 L C 1.064 177.937 176.870 0.005 0.000 1.014 845 L CA -0.799 54.047 54.840 0.010 0.000 0.815 845 L CB 1.988 44.053 42.059 0.011 0.000 1.268 845 L HN 0.017 nan 8.230 nan 0.000 0.428 846 S N 0.101 115.801 115.700 -0.000 0.000 2.406 846 S HA -0.065 4.259 4.470 -0.244 0.000 0.228 846 S C 0.662 175.252 174.600 -0.017 0.000 1.020 846 S CA 0.646 58.839 58.200 -0.012 0.000 0.965 846 S CB 0.082 63.274 63.200 -0.013 0.000 0.798 846 S HN 0.618 nan 8.310 nan 0.000 0.488 847 S N -0.275 115.421 115.700 -0.007 0.000 2.594 847 S HA 0.604 4.928 4.470 -0.244 0.000 0.296 847 S C -0.200 174.401 174.600 0.002 0.000 1.124 847 S CA 0.132 58.329 58.200 -0.005 0.000 1.011 847 S CB 0.879 64.077 63.200 -0.003 0.000 1.016 847 S HN 0.790 nan 8.310 nan 0.000 0.485 848 G N 1.894 110.697 108.800 0.005 0.000 2.746 848 G HA2 -0.061 3.753 3.960 -0.244 0.000 0.685 848 G HA3 -0.061 3.753 3.960 -0.244 0.000 0.685 848 G C -1.319 173.589 174.900 0.013 0.000 1.350 848 G CA -0.414 44.691 45.100 0.009 0.000 0.837 848 G HN 1.404 nan 8.290 nan 0.000 0.564 849 V N 1.076 121.000 119.914 0.016 0.000 2.409 849 V HA 0.677 4.650 4.120 -0.244 0.000 0.291 849 V C 0.070 176.179 176.094 0.025 0.000 1.020 849 V CA -0.539 61.776 62.300 0.024 0.000 0.848 849 V CB 1.803 33.642 31.823 0.027 0.000 0.990 849 V HN 0.952 nan 8.190 nan 0.000 0.430 850 N N 3.340 122.058 118.700 0.030 0.000 2.617 850 N HA 0.277 4.871 4.740 -0.244 0.000 0.263 850 N C -0.676 174.858 175.510 0.040 0.000 1.074 850 N CA -0.412 52.656 53.050 0.030 0.000 0.841 850 N CB 1.279 39.779 38.487 0.023 0.000 1.221 850 N HN 0.712 nan 8.380 nan 0.000 0.529 851 E N 3.484 123.713 120.200 0.049 0.000 2.152 851 E HA 0.237 4.441 4.350 -0.244 0.000 0.285 851 E C -1.931 174.702 176.600 0.055 0.000 1.043 851 E CA -1.570 54.870 56.400 0.066 0.000 0.839 851 E CB 0.853 30.602 29.700 0.082 0.000 1.069 851 E HN 0.500 nan 8.360 nan 0.000 0.399 852 P HA 0.081 nan 4.420 nan 0.000 0.276 852 P C -0.353 177.000 177.300 0.089 0.000 1.244 852 P CA -0.288 62.845 63.100 0.056 0.000 0.801 852 P CB 1.343 33.062 31.700 0.032 0.000 1.006 853 D N 0.123 120.561 120.400 0.064 0.000 2.162 853 D HA 0.070 4.563 4.640 -0.244 0.000 0.205 853 D C 0.850 177.216 176.300 0.110 0.000 0.964 853 D CA 0.986 55.019 54.000 0.055 0.000 0.847 853 D CB 0.107 40.925 40.800 0.031 0.000 0.988 853 D HN 0.309 nan 8.370 nan 0.000 0.480 854 L N 1.236 122.487 121.223 0.048 0.000 2.379 854 L HA 0.258 4.451 4.340 -0.244 0.000 0.269 854 L C 0.065 176.834 176.870 -0.169 0.000 1.084 854 L CA -1.099 53.673 54.840 -0.114 0.000 0.802 854 L CB 1.161 43.111 42.059 -0.181 0.000 1.175 854 L HN -0.074 nan 8.230 nan 0.000 0.448 855 L N 2.659 123.628 121.223 -0.423 0.000 2.513 855 L HA 0.071 4.265 4.340 -0.244 0.000 0.272 855 L C -0.023 176.527 176.870 -0.532 0.000 1.187 855 L CA 0.562 54.919 54.840 -0.804 0.000 0.895 855 L CB 0.131 41.745 42.059 -0.741 0.000 1.147 855 L HN 0.479 nan 8.230 nan 0.000 0.483 856 Q N 4.246 123.720 119.800 -0.542 0.000 2.222 856 Q HA 0.417 4.611 4.340 -0.244 0.000 0.252 856 Q C -0.770 174.970 176.000 -0.434 0.000 0.926 856 Q CA -0.338 55.233 55.803 -0.387 0.000 0.899 856 Q CB 1.863 30.438 28.738 -0.273 0.000 1.250 856 Q HN 0.730 nan 8.270 nan 0.000 0.441 857 c N 1.554 119.816 118.600 -0.563 0.000 2.719 857 c HA 0.828 5.251 4.570 -0.244 0.000 0.327 857 c C -0.827 172.864 174.090 -0.665 0.000 1.238 857 c CA -0.578 55.366 56.329 -0.641 0.000 1.727 857 c CB 1.780 43.791 42.510 -0.832 0.000 2.256 857 c HN 0.784 nan 8.230 nan 0.000 0.489 858 L N 2.154 123.178 121.223 -0.332 0.000 2.588 858 L HA 0.464 4.658 4.340 -0.244 0.000 0.263 858 L C -1.677 175.242 176.870 0.082 0.000 0.935 858 L CA 0.099 54.903 54.840 -0.061 0.000 0.891 858 L CB 1.736 43.795 42.059 0.001 0.000 1.318 858 L HN 0.644 nan 8.230 nan 0.000 0.409 859 D N 4.689 125.220 120.400 0.220 0.000 2.274 859 D HA 0.720 5.214 4.640 -0.244 0.000 0.239 859 D C -0.593 175.834 176.300 0.211 0.000 1.104 859 D CA 0.095 54.208 54.000 0.188 0.000 0.840 859 D CB 2.044 42.969 40.800 0.208 0.000 1.100 859 D HN 0.758 nan 8.370 nan 0.000 0.477 860 A N 3.678 126.544 122.820 0.077 0.000 2.549 860 A HA 0.691 4.865 4.320 -0.244 0.000 0.297 860 A C -2.880 174.590 177.584 -0.189 0.000 1.061 860 A CA -1.255 50.737 52.037 -0.076 0.000 0.690 860 A CB 2.614 21.542 19.000 -0.121 0.000 1.287 860 A HN 0.266 nan 8.150 nan 0.000 0.402 861 P HA 0.552 nan 4.420 nan 0.000 0.283 861 P C -1.034 176.118 177.300 -0.248 0.000 1.271 861 P CA -0.521 62.441 63.100 -0.231 0.000 0.841 861 P CB 1.092 32.667 31.700 -0.208 0.000 1.122 862 L N 1.730 122.847 121.223 -0.176 0.000 2.319 862 L HA 0.176 4.370 4.340 -0.244 0.000 0.280 862 L C 0.432 177.226 176.870 -0.128 0.000 1.099 862 L CA -0.057 54.689 54.840 -0.158 0.000 0.828 862 L CB -0.475 41.514 42.059 -0.116 0.000 1.150 862 L HN 0.240 nan 8.230 nan 0.000 0.442 863 L N 6.164 127.317 121.223 -0.116 0.000 2.399 863 L HA 0.476 4.670 4.340 -0.244 0.000 0.266 863 L C -1.877 174.965 176.870 -0.046 0.000 1.114 863 L CA -2.105 52.687 54.840 -0.081 0.000 0.804 863 L CB 0.102 42.120 42.059 -0.067 0.000 1.146 863 L HN 0.431 nan 8.230 nan 0.000 0.451 864 P HA 0.089 nan 4.420 nan 0.000 0.268 864 P C 0.168 177.466 177.300 -0.003 0.000 1.204 864 P CA -0.242 62.849 63.100 -0.016 0.000 0.768 864 P CB 0.562 32.255 31.700 -0.012 0.000 0.842 865 Q N 3.488 123.289 119.800 0.003 0.000 2.197 865 Q HA -0.230 3.964 4.340 -0.244 0.000 0.207 865 Q C 1.913 177.928 176.000 0.025 0.000 0.984 865 Q CA 2.353 58.165 55.803 0.016 0.000 0.869 865 Q CB -0.959 27.789 28.738 0.016 0.000 0.906 865 Q HN 0.567 nan 8.270 nan 0.000 0.426 866 A N 0.372 123.201 122.820 0.016 0.000 1.877 866 A HA -0.210 3.964 4.320 -0.244 0.000 0.216 866 A C 1.816 179.411 177.584 0.019 0.000 1.186 866 A CA 1.840 53.887 52.037 0.017 0.000 0.620 866 A CB -0.694 18.312 19.000 0.010 0.000 0.822 866 A HN 0.422 nan 8.150 nan 0.000 0.443 867 D N -0.898 119.510 120.400 0.013 0.000 2.178 867 D HA -0.113 4.381 4.640 -0.244 0.000 0.202 867 D C 1.944 178.259 176.300 0.025 0.000 0.974 867 D CA 1.208 55.215 54.000 0.011 0.000 0.841 867 D CB -0.516 40.286 40.800 0.003 0.000 0.953 867 D HN 0.454 nan 8.370 nan 0.000 0.478 868 c N 1.078 119.705 118.600 0.044 0.000 2.446 868 c HA -0.076 4.348 4.570 -0.244 0.000 0.277 868 c C 2.512 176.682 174.090 0.133 0.000 1.275 868 c CA 0.732 57.116 56.329 0.092 0.000 1.727 868 c CB -0.745 41.809 42.510 0.074 0.000 2.010 868 c HN 0.299 nan 8.230 nan 0.000 0.486 869 E N 0.577 120.834 120.200 0.095 0.000 2.106 869 E HA -0.120 4.083 4.350 -0.244 0.000 0.192 869 E C 2.366 179.015 176.600 0.081 0.000 0.984 869 E CA 1.278 57.740 56.400 0.104 0.000 0.806 869 E CB -0.257 29.485 29.700 0.070 0.000 0.750 869 E HN 0.726 nan 8.360 nan 0.000 0.458 870 A N 0.968 123.812 122.820 0.040 0.000 1.940 870 A HA -0.193 3.981 4.320 -0.244 0.000 0.219 870 A C 2.298 179.859 177.584 -0.038 0.000 1.176 870 A CA 1.726 53.767 52.037 0.006 0.000 0.631 870 A CB -0.371 18.627 19.000 -0.005 0.000 0.814 870 A HN 0.140 nan 8.150 nan 0.000 0.446 871 S N -1.851 113.800 115.700 -0.081 0.000 2.406 871 S HA -0.002 4.322 4.470 -0.244 0.000 0.228 871 S C -0.127 174.189 174.600 -0.473 0.000 1.020 871 S CA 0.753 58.759 58.200 -0.324 0.000 0.965 871 S CB -0.260 62.673 63.200 -0.445 0.000 0.798 871 S HN 0.624 nan 8.310 nan 0.000 0.488 872 Y N 0.832 121.185 120.300 0.089 0.000 2.662 872 Y HA 0.403 4.838 4.550 -0.192 0.000 0.358 872 Y C -3.041 172.925 175.900 0.111 0.000 1.041 872 Y CA -2.915 55.269 58.100 0.139 0.000 1.184 872 Y CB 0.250 38.877 38.460 0.277 0.000 1.114 872 Y HN -0.016 nan 8.280 nan 0.000 0.650 873 P HA 0.082 nan 4.420 nan 0.000 0.262 873 P C 1.014 178.378 177.300 0.106 0.000 1.199 873 P CA 1.481 64.644 63.100 0.105 0.000 0.763 873 P CB 0.680 32.412 31.700 0.054 0.000 0.790 874 G N 3.250 112.105 108.800 0.093 0.000 2.184 874 G HA2 -0.326 3.488 3.960 -0.244 0.000 0.264 874 G HA3 -0.326 3.488 3.960 -0.244 0.000 0.264 874 G C 0.864 175.810 174.900 0.077 0.000 0.975 874 G CA 0.242 45.383 45.100 0.068 0.000 0.642 874 G HN 0.552 nan 8.290 nan 0.000 0.536 875 K N -0.703 119.781 120.400 0.140 0.000 2.355 875 K HA 0.316 4.490 4.320 -0.244 0.000 0.198 875 K C 0.543 177.274 176.600 0.219 0.000 1.039 875 K CA -0.159 56.213 56.287 0.142 0.000 1.075 875 K CB 0.796 33.400 32.500 0.173 0.000 0.870 875 K HN 0.309 nan 8.250 nan 0.000 0.540 876 I N 2.075 122.772 120.570 0.212 0.000 2.353 876 I HA 0.154 4.178 4.170 -0.244 0.000 0.293 876 I C 0.534 176.724 176.117 0.123 0.000 0.992 876 I CA -0.011 61.405 61.300 0.193 0.000 1.268 876 I CB 1.156 39.258 38.000 0.170 0.000 1.387 876 I HN -0.094 nan 8.210 nan 0.000 0.478 877 T N 4.038 118.662 114.554 0.116 0.000 2.937 877 T HA 0.200 4.404 4.350 -0.244 0.000 0.283 877 T C 1.093 175.830 174.700 0.061 0.000 1.012 877 T CA -0.524 61.621 62.100 0.074 0.000 0.997 877 T CB 1.420 70.331 68.868 0.072 0.000 1.136 877 T HN 0.640 nan 8.240 nan 0.000 0.551 878 D N 0.247 120.667 120.400 0.033 0.000 2.363 878 D HA -0.076 4.418 4.640 -0.244 0.000 0.220 878 D C 0.525 176.835 176.300 0.016 0.000 0.994 878 D CA 0.413 54.423 54.000 0.018 0.000 0.890 878 D CB -0.009 40.788 40.800 -0.004 0.000 0.906 878 D HN 0.219 nan 8.370 nan 0.000 0.530 879 N N -0.046 118.678 118.700 0.039 0.000 2.268 879 N HA 0.164 4.757 4.740 -0.244 0.000 0.204 879 N C 0.101 175.693 175.510 0.136 0.000 1.124 879 N CA 0.148 53.244 53.050 0.076 0.000 0.838 879 N CB 0.679 39.224 38.487 0.096 0.000 0.994 879 N HN 0.346 nan 8.380 nan 0.000 0.489 880 M N -0.054 119.610 119.600 0.107 0.000 2.662 880 M HA 0.494 4.828 4.480 -0.244 0.000 0.310 880 M C -0.882 175.459 176.300 0.068 0.000 1.204 880 M CA -0.893 54.469 55.300 0.104 0.000 0.891 880 M CB 3.390 36.062 32.600 0.120 0.000 1.732 880 M HN -0.316 nan 8.290 nan 0.000 0.467 881 V N 0.796 120.745 119.914 0.058 0.000 2.969 881 V HA 0.454 4.428 4.120 -0.244 0.000 0.304 881 V C -1.629 174.495 176.094 0.051 0.000 1.192 881 V CA -0.580 61.742 62.300 0.037 0.000 0.962 881 V CB 2.113 33.947 31.823 0.020 0.000 1.045 881 V HN 1.048 nan 8.190 nan 0.000 0.428 882 c N 5.120 123.733 118.600 0.022 0.000 2.350 882 c HA 0.763 5.187 4.570 -0.244 0.000 0.348 882 c C 0.066 174.135 174.090 -0.036 0.000 1.260 882 c CA -0.413 55.940 56.329 0.040 0.000 1.966 882 c CB 0.923 43.455 42.510 0.038 0.000 2.380 882 c HN 0.677 nan 8.230 nan 0.000 0.535 883 V N 4.570 124.463 119.914 -0.036 0.000 2.385 883 V HA 0.297 4.270 4.120 -0.244 0.000 0.277 883 V C -0.714 175.296 176.094 -0.140 0.000 1.012 883 V CA -0.256 61.899 62.300 -0.241 0.000 0.832 883 V CB 0.210 31.623 31.823 -0.683 0.000 1.028 883 V HN 0.701 nan 8.190 nan 0.000 0.436 884 F N 3.948 123.917 119.950 0.031 0.000 2.438 884 F HA 0.373 4.753 4.527 -0.244 0.000 0.356 884 F C 1.367 177.182 175.800 0.025 0.000 1.099 884 F CA -0.468 57.546 58.000 0.024 0.000 1.185 884 F CB 0.934 39.947 39.000 0.021 0.000 1.115 884 F HN 0.312 nan 8.300 nan 0.000 0.526 885 L N 1.803 123.118 121.223 0.153 0.000 2.275 885 L HA -0.137 4.057 4.340 -0.244 0.000 0.215 885 L C 1.622 178.553 176.870 0.101 0.000 1.119 885 L CA 1.062 55.959 54.840 0.095 0.000 0.790 885 L CB -0.412 41.680 42.059 0.054 0.000 0.919 885 L HN 0.618 nan 8.230 nan 0.000 0.443 886 E N 0.409 120.689 120.200 0.133 0.000 2.274 886 E HA 0.099 4.303 4.350 -0.244 0.000 0.194 886 E C 0.902 177.546 176.600 0.073 0.000 0.996 886 E CA 0.598 57.049 56.400 0.085 0.000 0.840 886 E CB -0.087 29.653 29.700 0.067 0.000 0.772 886 E HN 0.373 nan 8.360 nan 0.000 0.491 887 G N 1.631 110.499 108.800 0.113 0.000 3.439 887 G HA2 -0.231 3.583 3.960 -0.244 0.000 0.684 887 G HA3 -0.231 3.583 3.960 -0.244 0.000 0.684 887 G C -0.950 173.976 174.900 0.045 0.000 1.005 887 G CA -0.445 44.708 45.100 0.088 0.000 0.837 887 G HN 0.136 nan 8.290 nan 0.000 0.470 888 K N 0.538 120.961 120.400 0.039 0.000 6.706 888 K HA -0.020 4.154 4.320 -0.244 0.000 0.669 888 K C -0.163 176.556 176.600 0.199 0.000 2.465 888 K CA 1.766 58.111 56.287 0.097 0.000 1.801 888 K CB -0.009 32.530 32.500 0.066 0.000 1.883 888 K HN 1.128 nan 8.250 nan 0.000 0.285 889 D N -0.331 120.156 120.400 0.145 0.000 2.808 889 D HA 0.225 4.719 4.640 -0.244 0.000 0.294 889 D C -1.109 175.255 176.300 0.107 0.000 1.278 889 D CA 0.141 54.230 54.000 0.148 0.000 0.756 889 D CB 1.002 41.874 40.800 0.119 0.000 1.271 889 D HN 0.344 nan 8.370 nan 0.000 0.425 890 S N -0.400 115.370 115.700 0.117 0.000 2.645 890 S HA 0.772 5.095 4.470 -0.244 0.000 0.266 890 S C 0.124 174.749 174.600 0.041 0.000 1.258 890 S CA -0.480 57.767 58.200 0.078 0.000 0.990 890 S CB 1.488 64.740 63.200 0.088 0.000 0.967 890 S HN 0.769 nan 8.310 nan 0.000 0.556 891 c N -0.416 118.208 118.600 0.039 0.000 3.293 891 c HA 0.488 4.912 4.570 -0.244 0.000 0.362 891 c C -1.413 172.716 174.090 0.065 0.000 1.539 891 c CA -0.533 55.820 56.329 0.040 0.000 1.201 891 c CB 0.651 43.184 42.510 0.038 0.000 1.770 891 c HN 0.980 nan 8.230 nan 0.000 0.440 892 Q N 0.871 120.714 119.800 0.072 0.000 2.320 892 Q HA 0.387 4.581 4.340 -0.244 0.000 0.311 892 Q C 0.997 177.083 176.000 0.143 0.000 1.083 892 Q CA 2.271 58.135 55.803 0.103 0.000 1.001 892 Q CB -0.053 28.739 28.738 0.090 0.000 1.074 892 Q HN 1.610 nan 8.270 nan 0.000 0.379 893 G N 2.778 111.681 108.800 0.173 0.000 2.218 893 G HA2 -0.204 3.610 3.960 -0.244 0.000 0.216 893 G HA3 -0.204 3.610 3.960 -0.244 0.000 0.216 893 G C 0.442 175.501 174.900 0.265 0.000 0.994 893 G CA 0.083 45.326 45.100 0.239 0.000 0.637 893 G HN 0.616 nan 8.290 nan 0.000 0.505 894 D N 0.831 121.332 120.400 0.168 0.000 2.354 894 D HA 0.211 4.705 4.640 -0.244 0.000 0.209 894 D C 1.264 177.623 176.300 0.097 0.000 1.015 894 D CA 0.517 54.596 54.000 0.131 0.000 0.867 894 D CB 0.267 41.115 40.800 0.079 0.000 0.933 894 D HN 0.303 nan 8.370 nan 0.000 0.520 895 S N -0.489 115.273 115.700 0.104 0.000 2.558 895 S HA 0.274 4.598 4.470 -0.244 0.000 0.293 895 S C 1.507 176.112 174.600 0.009 0.000 1.292 895 S CA 0.974 59.234 58.200 0.100 0.000 1.063 895 S CB 0.815 64.168 63.200 0.255 0.000 0.831 895 S HN 0.496 nan 8.310 nan 0.000 0.499 896 G N 2.532 111.331 108.800 -0.002 0.000 2.241 896 G HA2 -0.189 3.625 3.960 -0.244 0.000 0.244 896 G HA3 -0.189 3.625 3.960 -0.244 0.000 0.244 896 G C 0.471 175.389 174.900 0.029 0.000 0.998 896 G CA -0.024 45.057 45.100 -0.031 0.000 0.621 896 G HN 1.132 nan 8.290 nan 0.000 0.519 897 G N 1.093 109.929 108.800 0.061 0.000 2.667 897 G HA2 0.534 4.347 3.960 -0.244 0.000 0.250 897 G HA3 0.534 4.347 3.960 -0.244 0.000 0.250 897 G C -1.765 173.204 174.900 0.116 0.000 1.212 897 G CA 0.032 45.186 45.100 0.090 0.000 0.874 897 G HN 0.417 nan 8.290 nan 0.000 0.561 898 P HA 0.406 nan 4.420 nan 0.000 0.282 898 P C -0.965 176.394 177.300 0.098 0.000 1.259 898 P CA -0.547 62.628 63.100 0.124 0.000 0.826 898 P CB 2.081 33.898 31.700 0.195 0.000 1.064 899 V N 2.331 122.267 119.914 0.037 0.000 2.445 899 V HA 0.176 4.150 4.120 -0.244 0.000 0.283 899 V C -0.045 176.014 176.094 -0.057 0.000 1.014 899 V CA -0.605 61.670 62.300 -0.041 0.000 0.852 899 V CB 1.834 33.560 31.823 -0.161 0.000 1.021 899 V HN 0.249 nan 8.190 nan 0.000 0.435 900 V N 3.773 123.660 119.914 -0.044 0.000 2.398 900 V HA 0.492 4.466 4.120 -0.244 0.000 0.286 900 V C -0.148 175.917 176.094 -0.048 0.000 1.026 900 V CA -0.367 61.888 62.300 -0.075 0.000 0.868 900 V CB 1.573 33.329 31.823 -0.113 0.000 0.982 900 V HN 0.946 nan 8.190 nan 0.000 0.443 901 c N 4.601 123.167 118.600 -0.056 0.000 2.364 901 c HA 0.525 4.949 4.570 -0.244 0.000 0.324 901 c C 0.446 174.516 174.090 -0.034 0.000 1.234 901 c CA -1.123 55.181 56.329 -0.042 0.000 1.417 901 c CB 0.400 42.878 42.510 -0.054 0.000 2.101 901 c HN 0.962 nan 8.230 nan 0.000 0.466 902 N N 1.736 120.425 118.700 -0.019 0.000 2.738 902 N HA -0.174 4.420 4.740 -0.244 0.000 0.249 902 N C 1.004 176.502 175.510 -0.019 0.000 1.047 902 N CA 1.735 54.776 53.050 -0.014 0.000 0.707 902 N CB -1.232 37.246 38.487 -0.015 0.000 0.937 902 N HN 1.723 nan 8.380 nan 0.000 0.545 903 G N -1.167 107.620 108.800 -0.022 0.000 2.166 903 G HA2 -0.336 3.478 3.960 -0.244 0.000 0.260 903 G HA3 -0.336 3.478 3.960 -0.244 0.000 0.260 903 G C 0.030 174.885 174.900 -0.075 0.000 0.986 903 G CA 1.206 46.284 45.100 -0.037 0.000 0.683 903 G HN 0.641 nan 8.290 nan 0.000 0.527 910 Q N 2.338 122.114 119.800 -0.041 0.000 2.373 910 Q HA 0.509 4.703 4.340 -0.244 0.000 0.210 910 Q C 0.604 176.606 176.000 0.003 0.000 0.913 910 Q CA 0.886 56.677 55.803 -0.021 0.000 0.911 910 Q CB 1.607 30.317 28.738 -0.047 0.000 1.040 910 Q HN 0.775 nan 8.270 nan 0.000 0.521 911 G N 0.045 108.846 108.800 0.002 0.000 2.690 911 G HA2 0.661 4.474 3.960 -0.244 0.000 0.291 911 G HA3 0.661 4.474 3.960 -0.244 0.000 0.291 911 G C -1.415 173.562 174.900 0.128 0.000 1.403 911 G CA -0.590 44.549 45.100 0.065 0.000 0.864 911 G HN 0.015 nan 8.290 nan 0.000 0.480 912 I N 0.807 121.497 120.570 0.200 0.000 2.466 912 I HA 0.262 4.286 4.170 -0.244 0.000 0.289 912 I C 0.018 176.257 176.117 0.205 0.000 1.026 912 I CA -1.059 60.346 61.300 0.175 0.000 1.078 912 I CB 2.294 40.343 38.000 0.082 0.000 1.249 912 I HN 0.144 nan 8.210 nan 0.000 0.429 913 V N 5.583 125.593 119.914 0.160 0.000 2.557 913 V HA -0.006 3.968 4.120 -0.244 0.000 0.301 913 V C 1.036 177.072 176.094 -0.096 0.000 1.026 913 V CA 0.926 63.139 62.300 -0.145 0.000 1.137 913 V CB 0.731 32.536 31.823 -0.029 0.000 0.917 913 V HN 1.065 nan 8.190 nan 0.000 0.484 914 S N 4.010 119.575 115.700 -0.223 0.000 3.313 914 S HA 0.302 4.626 4.470 -0.244 0.000 0.247 914 S C 0.153 174.833 174.600 0.133 0.000 1.058 914 S CA -0.195 58.064 58.200 0.098 0.000 0.794 914 S CB 0.797 64.143 63.200 0.245 0.000 0.842 914 S HN 0.857 nan 8.310 nan 0.000 0.526 915 W N 0.616 121.786 121.300 -0.216 0.000 2.923 915 W HA 0.704 5.263 4.660 -0.168 0.000 0.373 915 W C -0.477 175.920 176.519 -0.203 0.000 1.205 915 W CA -0.728 56.499 57.345 -0.196 0.000 1.180 915 W CB 0.570 29.918 29.460 -0.187 0.000 1.477 915 W HN 0.706 nan 8.180 nan 0.000 0.581 916 G N -0.188 108.762 108.800 0.250 0.000 2.356 916 G HA2 0.402 4.215 3.960 -0.244 0.000 0.294 916 G HA3 0.402 4.215 3.960 -0.244 0.000 0.294 916 G C -2.746 172.390 174.900 0.393 0.000 1.423 916 G CA -0.768 44.401 45.100 0.116 0.000 0.806 916 G HN 0.918 nan 8.290 nan 0.000 0.527 920 c N 0.656 119.195 118.600 -0.101 0.000 3.236 920 c HA 0.766 5.190 4.570 -0.244 0.000 0.208 920 c C -0.436 173.651 174.090 -0.006 0.000 1.879 920 c CA -0.426 55.889 56.329 -0.022 0.000 1.262 920 c CB -1.995 40.512 42.510 -0.005 0.000 2.186 920 c HN 0.649 nan 8.230 nan 0.000 0.552 921 L N -0.351 120.886 121.223 0.025 0.000 3.345 921 L HA 0.221 4.415 4.340 -0.244 0.000 0.222 921 L C -2.991 173.917 176.870 0.063 0.000 1.005 921 L CA -0.958 53.900 54.840 0.029 0.000 1.059 921 L CB 1.300 43.362 42.059 0.005 0.000 1.481 921 L HN -0.093 nan 8.230 nan 0.000 0.413 922 P HA 0.211 nan 4.420 nan 0.000 0.271 922 P C -0.624 176.705 177.300 0.048 0.000 1.216 922 P CA 0.366 63.500 63.100 0.056 0.000 0.776 922 P CB 0.377 32.104 31.700 0.044 0.000 0.881 923 D N 0.473 120.891 120.400 0.030 0.000 3.012 923 D HA -0.165 4.329 4.640 -0.244 0.000 0.222 923 D C -0.464 175.789 176.300 -0.079 0.000 1.167 923 D CA 0.948 54.935 54.000 -0.021 0.000 0.854 923 D CB -1.553 39.229 40.800 -0.031 0.000 1.107 923 D HN 0.523 nan 8.370 nan 0.000 0.421 924 N N 0.511 119.212 118.700 0.001 0.000 2.687 924 N HA 0.123 4.717 4.740 -0.244 0.000 0.275 924 N C -2.567 173.059 175.510 0.193 0.000 1.789 924 N CA -0.603 52.476 53.050 0.049 0.000 0.806 924 N CB 1.980 40.589 38.487 0.204 0.000 1.256 924 N HN 0.129 nan 8.380 nan 0.000 0.500 925 P HA 0.072 nan 4.420 nan 0.000 0.271 925 P C 0.562 177.961 177.300 0.165 0.000 1.244 925 P CA 0.114 63.311 63.100 0.162 0.000 0.793 925 P CB 0.961 32.728 31.700 0.111 0.000 0.984 926 G N -0.231 108.644 108.800 0.124 0.000 2.432 926 G HA2 0.420 4.234 3.960 -0.244 0.000 0.257 926 G HA3 0.420 4.234 3.960 -0.244 0.000 0.257 926 G C -0.489 174.331 174.900 -0.135 0.000 1.238 926 G CA -0.413 44.662 45.100 -0.042 0.000 0.838 926 G HN 0.336 nan 8.290 nan 0.000 0.547 927 V N 2.158 121.684 119.914 -0.646 0.000 2.483 927 V HA 0.481 4.455 4.120 -0.244 0.000 0.295 927 V C -0.869 174.825 176.094 -0.667 0.000 1.035 927 V CA -0.661 61.230 62.300 -0.682 0.000 0.896 927 V CB 0.928 31.802 31.823 -1.581 0.000 0.986 927 V HN 0.613 nan 8.190 nan 0.000 0.447 928 Y N 0.525 120.672 120.300 -0.254 0.000 2.536 928 Y HA 0.498 4.925 4.550 -0.205 0.000 0.347 928 Y C 0.702 176.584 175.900 -0.031 0.000 1.000 928 Y CA -1.074 56.961 58.100 -0.108 0.000 1.051 928 Y CB 1.687 40.106 38.460 -0.068 0.000 1.259 928 Y HN 0.516 nan 8.280 nan 0.000 0.468 929 T N 2.603 117.253 114.554 0.160 0.000 2.834 929 T HA 0.079 4.283 4.350 -0.244 0.000 0.298 929 T C 0.024 174.826 174.700 0.170 0.000 0.966 929 T CA -0.458 61.731 62.100 0.148 0.000 1.141 929 T CB 0.047 68.959 68.868 0.073 0.000 0.905 929 T HN 0.356 nan 8.240 nan 0.000 0.535 930 K N 4.032 124.548 120.400 0.194 0.000 2.262 930 K HA 0.188 4.362 4.320 -0.244 0.000 0.288 930 K C 1.065 177.812 176.600 0.245 0.000 1.090 930 K CA -0.347 56.038 56.287 0.163 0.000 0.918 930 K CB 0.123 32.691 32.500 0.112 0.000 1.139 930 K HN 0.373 nan 8.250 nan 0.000 0.462 931 V N 3.770 123.798 119.914 0.190 0.000 2.407 931 V HA -0.342 3.632 4.120 -0.244 0.000 0.248 931 V C 2.341 178.567 176.094 0.220 0.000 1.055 931 V CA 1.920 64.357 62.300 0.229 0.000 1.049 931 V CB -0.915 30.983 31.823 0.124 0.000 0.662 931 V HN 1.029 nan 8.190 nan 0.000 0.455 932 c N 0.530 119.199 118.600 0.115 0.000 2.400 932 c HA -0.116 4.308 4.570 -0.244 0.000 0.291 932 c C 2.045 176.154 174.090 0.031 0.000 1.372 932 c CA 0.755 57.121 56.329 0.063 0.000 1.800 932 c CB -1.767 40.758 42.510 0.025 0.000 1.869 932 c HN 0.597 nan 8.230 nan 0.000 0.533 933 N N -0.448 118.245 118.700 -0.011 0.000 2.336 933 N HA 0.119 4.712 4.740 -0.244 0.000 0.189 933 N C 0.316 175.603 175.510 -0.371 0.000 1.113 933 N CA 0.630 53.542 53.050 -0.231 0.000 0.858 933 N CB -0.200 38.039 38.487 -0.413 0.000 0.970 933 N HN 0.779 nan 8.380 nan 0.000 0.471 934 Y N -1.167 119.194 120.300 0.101 0.000 2.641 934 Y HA 0.244 4.650 4.550 -0.241 0.000 0.248 934 Y C 1.740 177.766 175.900 0.210 0.000 1.170 934 Y CA -0.261 57.957 58.100 0.197 0.000 1.201 934 Y CB 0.305 38.908 38.460 0.238 0.000 1.232 934 Y HN -0.214 nan 8.280 nan 0.000 0.537 935 V N 0.274 120.318 119.914 0.217 0.000 2.324 935 V HA -0.313 3.661 4.120 -0.244 0.000 0.250 935 V C 1.718 177.875 176.094 0.104 0.000 1.060 935 V CA 2.332 64.711 62.300 0.133 0.000 1.042 935 V CB -0.216 31.647 31.823 0.068 0.000 0.650 935 V HN 0.460 nan 8.190 nan 0.000 0.450 936 D N -1.471 118.999 120.400 0.117 0.000 2.149 936 D HA -0.197 4.297 4.640 -0.244 0.000 0.201 936 D C 1.844 178.212 176.300 0.114 0.000 0.972 936 D CA 1.409 55.459 54.000 0.084 0.000 0.835 936 D CB -0.156 40.691 40.800 0.077 0.000 0.966 936 D HN 0.681 nan 8.370 nan 0.000 0.476 937 W N 2.066 123.405 121.300 0.065 0.000 2.402 937 W HA -0.056 4.464 4.660 -0.233 0.000 0.286 937 W C 1.985 178.507 176.519 0.004 0.000 1.221 937 W CA 0.822 58.208 57.345 0.068 0.000 1.257 937 W CB -0.279 29.306 29.460 0.207 0.000 1.120 937 W HN -0.162 nan 8.180 nan 0.000 0.551 938 I N 0.401 120.919 120.570 -0.086 0.000 2.163 938 I HA -0.339 3.685 4.170 -0.244 0.000 0.240 938 I C 2.534 178.394 176.117 -0.429 0.000 1.081 938 I CA 1.672 62.762 61.300 -0.350 0.000 1.353 938 I CB -0.876 37.088 38.000 -0.061 0.000 1.054 938 I HN -0.003 nan 8.210 nan 0.000 0.407 939 Q N 0.603 120.256 119.800 -0.246 0.000 2.112 939 Q HA -0.250 3.944 4.340 -0.244 0.000 0.206 939 Q C 1.791 177.625 176.000 -0.276 0.000 0.987 939 Q CA 1.813 57.475 55.803 -0.235 0.000 0.858 939 Q CB -0.163 28.501 28.738 -0.125 0.000 0.905 939 Q HN 0.489 nan 8.270 nan 0.000 0.420 940 D N -0.439 119.802 120.400 -0.266 0.000 2.117 940 D HA -0.092 4.402 4.640 -0.244 0.000 0.198 940 D C 1.886 177.979 176.300 -0.344 0.000 0.982 940 D CA 1.404 55.258 54.000 -0.244 0.000 0.828 940 D CB -0.347 40.353 40.800 -0.167 0.000 0.967 940 D HN 0.175 nan 8.370 nan 0.000 0.464 941 T N 1.107 115.320 114.554 -0.567 0.000 2.746 941 T HA -0.056 4.148 4.350 -0.244 0.000 0.267 941 T C 2.217 176.568 174.700 -0.581 0.000 1.039 941 T CA 0.554 62.287 62.100 -0.612 0.000 1.142 941 T CB -0.147 68.136 68.868 -0.975 0.000 0.866 941 T HN 0.153 nan 8.240 nan 0.000 0.444 942 I N 1.262 121.367 120.570 -0.774 0.000 2.252 942 I HA -0.153 3.871 4.170 -0.244 0.000 0.245 942 I C 2.931 178.842 176.117 -0.344 0.000 1.102 942 I CA 1.012 61.772 61.300 -0.900 0.000 1.385 942 I CB -0.477 36.920 38.000 -1.006 0.000 1.064 942 I HN 0.193 nan 8.210 nan 0.000 0.414 943 A N 0.750 123.412 122.820 -0.263 0.000 1.902 943 A HA -0.144 4.030 4.320 -0.244 0.000 0.217 943 A C 2.427 179.966 177.584 -0.074 0.000 1.181 943 A CA 1.901 53.860 52.037 -0.129 0.000 0.623 943 A CB -0.731 18.198 19.000 -0.119 0.000 0.818 943 A HN 0.435 nan 8.150 nan 0.000 0.443 944 A N -1.175 121.587 122.820 -0.097 0.000 2.169 944 A HA 0.133 4.306 4.320 -0.244 0.000 0.212 944 A C 1.003 178.592 177.584 0.007 0.000 1.153 944 A CA 0.264 52.273 52.037 -0.046 0.000 0.756 944 A CB -0.173 18.789 19.000 -0.062 0.000 0.813 944 A HN 0.554 nan 8.150 nan 0.000 0.471 945 N N 0.000 118.728 118.700 0.046 0.000 1.763 945 N HA 0.000 4.594 4.740 -0.244 0.000 0.220 945 N CA 0.000 53.153 53.050 0.172 0.000 0.885 945 N CB 0.000 38.662 38.487 0.291 0.000 1.341 945 N HN 0.000 nan 8.380 nan 0.000 0.667