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 2a74_1_E DATA FIRST_RESID 731 DATA SEQUENCE EDIIAEENIV SRSEFPESWL WNVEDLKEPP KNGISTKLMN IFLKDSITTW DATA SEQUENCE EILAVSMSDK KGICVADPFE VTVMQDFFID LRLPYSVVRN EQVEIRAVLY DATA SEQUENCE NYRQNQELKV RVELLHNPAF CSLATTKRRH QQTVTIPPKS SLSVPYVIVP DATA SEQUENCE LKTGLQEVEV KAAVYHHFIS DGVRKSLKVV PEGI 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 731 E HA 0.000 nan 4.350 nan 0.000 0.291 731 E C 0.000 176.612 176.600 0.019 0.000 1.382 731 E CA 0.000 56.415 56.400 0.024 0.000 0.976 731 E CB 0.000 29.722 29.700 0.037 0.000 0.812 732 D N 1.502 121.913 120.400 0.018 0.000 2.889 732 D HA 0.307 4.947 4.640 0.001 0.000 0.243 732 D C -0.485 175.745 176.300 -0.117 0.000 1.270 732 D CA 0.119 54.109 54.000 -0.018 0.000 0.838 732 D CB -0.078 40.715 40.800 -0.010 0.000 1.040 732 D HN 0.332 nan 8.370 nan 0.000 0.480 733 I N 0.538 121.038 120.570 -0.117 0.000 2.752 733 I HA 0.180 4.351 4.170 0.001 0.000 0.290 733 I C -0.820 175.205 176.117 -0.154 0.000 1.507 733 I CA -0.764 60.389 61.300 -0.244 0.000 1.038 733 I CB 2.051 39.730 38.000 -0.536 0.000 1.390 733 I HN -0.222 nan 8.210 nan 0.000 0.435 734 I N 5.953 126.423 120.570 -0.167 0.000 2.710 734 I HA 0.185 4.355 4.170 0.001 0.000 0.286 734 I C 0.901 176.950 176.117 -0.115 0.000 1.181 734 I CA 0.195 61.418 61.300 -0.129 0.000 1.430 734 I CB 0.840 38.703 38.000 -0.229 0.000 1.367 734 I HN 0.607 nan 8.210 nan 0.000 0.577 735 A N 5.788 128.570 122.820 -0.063 0.000 2.401 735 A HA 0.096 4.416 4.320 0.001 0.000 0.259 735 A C 1.420 178.975 177.584 -0.048 0.000 1.103 735 A CA -0.398 51.609 52.037 -0.049 0.000 0.789 735 A CB 0.551 19.538 19.000 -0.020 0.000 1.035 735 A HN 0.894 nan 8.150 nan 0.000 0.491 736 E N 1.660 121.834 120.200 -0.043 0.000 2.136 736 E HA -0.298 4.053 4.350 0.001 0.000 0.208 736 E C 1.203 177.789 176.600 -0.023 0.000 1.035 736 E CA 2.513 58.893 56.400 -0.032 0.000 0.838 736 E CB -0.056 29.631 29.700 -0.021 0.000 0.748 736 E HN 0.843 nan 8.360 nan 0.000 0.459 737 E N -0.001 120.190 120.200 -0.015 0.000 2.338 737 E HA -0.091 4.259 4.350 0.001 0.000 0.197 737 E C 1.363 177.957 176.600 -0.010 0.000 1.007 737 E CA 1.079 57.474 56.400 -0.008 0.000 0.849 737 E CB -0.277 29.422 29.700 -0.002 0.000 0.774 737 E HN 0.419 nan 8.360 nan 0.000 0.506 738 N N -0.153 118.537 118.700 -0.017 0.000 2.280 738 N HA 0.159 4.900 4.740 0.001 0.000 0.192 738 N C -0.431 175.058 175.510 -0.034 0.000 1.109 738 N CA -0.073 52.967 53.050 -0.017 0.000 0.855 738 N CB 0.476 38.958 38.487 -0.009 0.000 0.974 738 N HN 0.092 nan 8.380 nan 0.000 0.482 739 I N 1.703 122.251 120.570 -0.038 0.000 2.312 739 I HA 0.143 4.313 4.170 0.001 0.000 0.291 739 I C -0.400 175.706 176.117 -0.018 0.000 1.031 739 I CA -0.695 60.584 61.300 -0.036 0.000 1.293 739 I CB 1.018 38.999 38.000 -0.032 0.000 1.403 739 I HN -0.229 nan 8.210 nan 0.000 0.484 740 V N 5.465 125.369 119.914 -0.015 0.000 2.406 740 V HA 0.212 4.332 4.120 0.001 0.000 0.272 740 V C 0.522 176.613 176.094 -0.005 0.000 1.043 740 V CA -0.399 61.894 62.300 -0.012 0.000 0.915 740 V CB 1.095 32.908 31.823 -0.017 0.000 0.988 740 V HN 0.726 nan 8.190 nan 0.000 0.466 741 S N 4.484 120.183 115.700 -0.002 0.000 2.584 741 S HA 0.412 4.883 4.470 0.001 0.000 0.273 741 S C 0.395 174.994 174.600 -0.002 0.000 1.311 741 S CA -0.645 57.566 58.200 0.018 0.000 1.034 741 S CB 0.537 63.755 63.200 0.029 0.000 0.939 741 S HN 0.661 nan 8.310 nan 0.000 0.513 742 R N 1.322 121.842 120.500 0.033 0.000 2.590 742 R HA 0.144 4.485 4.340 0.001 0.000 0.274 742 R C 0.966 177.155 176.300 -0.186 0.000 1.061 742 R CA 0.242 56.315 56.100 -0.046 0.000 1.081 742 R CB 0.386 30.755 30.300 0.115 0.000 0.984 742 R HN 0.801 nan 8.270 nan 0.000 0.448 743 S N 0.360 115.721 115.700 -0.566 0.000 2.615 743 S HA 0.044 4.514 4.470 0.001 0.000 0.277 743 S C -0.132 173.927 174.600 -0.902 0.000 1.068 743 S CA -0.593 57.228 58.200 -0.631 0.000 1.315 743 S CB 0.495 63.557 63.200 -0.230 0.000 1.193 743 S HN 0.577 nan 8.310 nan 0.000 0.656 744 E N 1.417 121.067 120.200 -0.917 0.000 1.963 744 E HA 0.299 4.649 4.350 0.001 0.000 0.274 744 E C -1.461 174.814 176.600 -0.543 0.000 1.061 744 E CA -0.267 55.787 56.400 -0.577 0.000 0.847 744 E CB 0.271 29.746 29.700 -0.375 0.000 1.083 744 E HN 0.456 nan 8.360 nan 0.000 0.402 745 F N 3.185 123.140 119.950 0.008 0.000 2.739 745 F HA 0.234 4.761 4.527 0.001 0.000 0.345 745 F C -1.785 174.080 175.800 0.108 0.000 1.373 745 F CA -2.264 55.773 58.000 0.061 0.000 1.160 745 F CB 0.155 39.178 39.000 0.038 0.000 1.137 745 F HN 0.206 nan 8.300 nan 0.000 0.524 746 P HA 0.190 nan 4.420 nan 0.000 0.274 746 P C 0.371 177.915 177.300 0.407 0.000 1.231 746 P CA -0.076 63.179 63.100 0.257 0.000 0.790 746 P CB 1.584 33.388 31.700 0.174 0.000 0.951 747 E N 0.187 120.574 120.200 0.311 0.000 2.170 747 E HA 0.005 4.355 4.350 0.001 0.000 0.191 747 E C 0.500 177.345 176.600 0.408 0.000 0.981 747 E CA 0.641 57.226 56.400 0.309 0.000 0.830 747 E CB 0.126 29.930 29.700 0.173 0.000 0.775 747 E HN 0.592 nan 8.360 nan 0.000 0.470 748 S N -0.215 115.700 115.700 0.359 0.000 2.569 748 S HA 0.579 5.049 4.470 0.001 0.000 0.280 748 S C -0.891 173.955 174.600 0.411 0.000 1.111 748 S CA -1.137 57.275 58.200 0.353 0.000 0.887 748 S CB 1.728 65.027 63.200 0.164 0.000 1.095 748 S HN 0.342 nan 8.310 nan 0.000 0.476 749 W N 0.004 121.319 121.300 0.024 0.000 3.305 749 W HA 0.683 5.344 4.660 0.001 0.000 0.398 749 W C -0.501 176.054 176.519 0.059 0.000 1.077 749 W CA -1.307 56.036 57.345 -0.003 0.000 1.137 749 W CB -0.598 28.791 29.460 -0.118 0.000 1.501 749 W HN 1.069 nan 8.180 nan 0.000 0.612 750 L N 1.263 122.541 121.223 0.091 0.000 3.717 750 L HA -0.228 4.112 4.340 0.001 0.000 0.414 750 L C 0.204 177.093 176.870 0.032 0.000 1.228 750 L CA 0.218 54.981 54.840 -0.128 0.000 0.918 750 L CB -1.235 40.415 42.059 -0.682 0.000 1.865 750 L HN 0.583 nan 8.230 nan 0.000 0.922 751 W N 2.716 123.984 121.300 -0.053 0.000 1.539 751 W HA 0.126 4.786 4.660 0.001 0.000 0.502 751 W C 0.470 176.974 176.519 -0.025 0.000 0.689 751 W CA -0.238 57.087 57.345 -0.033 0.000 2.088 751 W CB -0.087 29.375 29.460 0.004 0.000 1.686 751 W HN 0.367 nan 8.180 nan 0.000 0.211 752 N N 2.315 120.918 118.700 -0.161 0.000 2.269 752 N HA 0.254 4.995 4.740 0.001 0.000 0.304 752 N C -0.945 174.429 175.510 -0.227 0.000 1.072 752 N CA -0.423 52.539 53.050 -0.146 0.000 0.802 752 N CB 3.025 41.468 38.487 -0.074 0.000 1.348 752 N HN 0.048 nan 8.380 nan 0.000 0.484 753 V N 0.951 120.759 119.914 -0.176 0.000 2.513 753 V HA 0.593 4.713 4.120 0.001 0.000 0.299 753 V C -0.908 175.124 176.094 -0.103 0.000 1.035 753 V CA -0.246 61.958 62.300 -0.161 0.000 0.889 753 V CB 1.581 33.311 31.823 -0.155 0.000 0.988 753 V HN 0.568 nan 8.190 nan 0.000 0.440 754 E N 3.937 124.079 120.200 -0.098 0.000 2.290 754 E HA 0.440 4.790 4.350 0.001 0.000 0.274 754 E C -1.827 174.733 176.600 -0.067 0.000 0.889 754 E CA -0.602 55.755 56.400 -0.072 0.000 0.760 754 E CB 2.308 31.965 29.700 -0.071 0.000 1.206 754 E HN 0.808 nan 8.360 nan 0.000 0.419 755 D N 2.022 122.391 120.400 -0.053 0.000 2.175 755 D HA 0.324 4.964 4.640 0.001 0.000 0.248 755 D C 0.114 176.388 176.300 -0.043 0.000 1.047 755 D CA -0.445 53.527 54.000 -0.047 0.000 0.883 755 D CB 1.620 42.396 40.800 -0.039 0.000 1.180 755 D HN 0.258 nan 8.370 nan 0.000 0.438 756 L N 2.524 123.722 121.223 -0.042 0.000 2.352 756 L HA 0.198 4.539 4.340 0.001 0.000 0.272 756 L C 1.153 178.003 176.870 -0.033 0.000 1.109 756 L CA -0.162 54.655 54.840 -0.039 0.000 0.952 756 L CB 0.391 42.425 42.059 -0.042 0.000 1.314 756 L HN 0.068 nan 8.230 nan 0.000 0.427 757 K N 0.583 120.965 120.400 -0.030 0.000 2.360 757 K HA 0.109 4.429 4.320 0.001 0.000 0.196 757 K C 0.132 176.718 176.600 -0.023 0.000 1.049 757 K CA 0.143 56.416 56.287 -0.025 0.000 1.049 757 K CB 0.424 32.911 32.500 -0.022 0.000 0.881 757 K HN 0.376 nan 8.250 nan 0.000 0.542 758 E N 2.088 122.273 120.200 -0.025 0.000 2.360 758 E HA 0.080 4.430 4.350 0.001 0.000 0.269 758 E C -2.364 174.223 176.600 -0.022 0.000 1.022 758 E CA -2.094 54.292 56.400 -0.023 0.000 0.887 758 E CB -0.167 29.517 29.700 -0.025 0.000 0.990 758 E HN -0.029 nan 8.360 nan 0.000 0.426 759 P HA -0.045 nan 4.420 nan 0.000 0.255 759 P C -2.308 174.980 177.300 -0.019 0.000 1.161 759 P CA -0.568 62.522 63.100 -0.017 0.000 0.768 759 P CB -0.485 31.206 31.700 -0.015 0.000 0.746 760 P HA 0.163 nan 4.420 nan 0.000 0.279 760 P C -0.498 176.791 177.300 -0.018 0.000 1.239 760 P CA -0.127 62.961 63.100 -0.020 0.000 0.789 760 P CB 1.021 32.709 31.700 -0.019 0.000 0.933 761 K N 2.714 123.103 120.400 -0.019 0.000 2.316 761 K HA 0.203 4.523 4.320 0.001 0.000 0.267 761 K C -0.097 176.493 176.600 -0.017 0.000 1.025 761 K CA -0.725 55.552 56.287 -0.017 0.000 0.896 761 K CB 0.328 32.817 32.500 -0.018 0.000 1.124 761 K HN 0.328 nan 8.250 nan 0.000 0.451 762 N N 1.822 120.513 118.700 -0.015 0.000 2.716 762 N HA -0.198 4.543 4.740 0.001 0.000 0.250 762 N C 0.572 176.073 175.510 -0.015 0.000 1.033 762 N CA 1.420 54.462 53.050 -0.014 0.000 0.727 762 N CB -1.212 37.267 38.487 -0.013 0.000 0.950 762 N HN 1.079 nan 8.380 nan 0.000 0.541 763 G N -1.097 107.694 108.800 -0.016 0.000 2.249 763 G HA2 -0.290 3.670 3.960 0.001 0.000 0.273 763 G HA3 -0.290 3.670 3.960 0.001 0.000 0.273 763 G C -0.006 174.882 174.900 -0.020 0.000 1.036 763 G CA 0.464 45.554 45.100 -0.017 0.000 0.824 763 G HN 0.546 nan 8.290 nan 0.000 0.504 764 I N 0.710 121.267 120.570 -0.022 0.000 2.447 764 I HA 0.341 4.512 4.170 0.001 0.000 0.287 764 I C 0.097 176.197 176.117 -0.029 0.000 1.023 764 I CA -0.548 60.736 61.300 -0.026 0.000 1.083 764 I CB 1.982 39.965 38.000 -0.027 0.000 1.245 764 I HN 0.065 nan 8.210 nan 0.000 0.434 765 S N 3.487 119.168 115.700 -0.032 0.000 2.541 765 S HA 0.483 4.954 4.470 0.001 0.000 0.283 765 S C -0.102 174.473 174.600 -0.041 0.000 1.196 765 S CA -0.336 57.844 58.200 -0.034 0.000 1.062 765 S CB 1.526 64.706 63.200 -0.033 0.000 1.009 765 S HN 0.532 nan 8.310 nan 0.000 0.502 766 T N 3.284 117.814 114.554 -0.041 0.000 2.842 766 T HA 0.317 4.667 4.350 0.001 0.000 0.308 766 T C -0.338 174.333 174.700 -0.048 0.000 1.041 766 T CA -0.564 61.507 62.100 -0.048 0.000 0.964 766 T CB 0.663 69.504 68.868 -0.046 0.000 0.972 766 T HN 0.399 nan 8.240 nan 0.000 0.460 767 K N 3.834 124.201 120.400 -0.055 0.000 2.227 767 K HA 0.484 4.805 4.320 0.001 0.000 0.280 767 K C -0.788 175.776 176.600 -0.060 0.000 1.041 767 K CA -0.570 55.685 56.287 -0.054 0.000 0.905 767 K CB 0.502 32.968 32.500 -0.057 0.000 1.068 767 K HN 0.503 nan 8.250 nan 0.000 0.470 768 L N 5.734 126.927 121.223 -0.051 0.000 2.265 768 L HA 0.436 4.777 4.340 0.001 0.000 0.289 768 L C -0.321 176.520 176.870 -0.049 0.000 1.033 768 L CA -0.425 54.384 54.840 -0.053 0.000 0.814 768 L CB 1.319 43.352 42.059 -0.044 0.000 1.203 768 L HN 0.655 nan 8.230 nan 0.000 0.423 769 M N 4.849 124.415 119.600 -0.056 0.000 2.134 769 M HA 0.303 4.784 4.480 0.001 0.000 0.310 769 M C -0.937 175.330 176.300 -0.055 0.000 0.966 769 M CA -0.385 54.885 55.300 -0.050 0.000 0.922 769 M CB 1.425 33.991 32.600 -0.057 0.000 1.537 769 M HN 0.516 nan 8.290 nan 0.000 0.424 770 N N 6.282 124.950 118.700 -0.052 0.000 2.422 770 N HA 0.445 5.186 4.740 0.001 0.000 0.264 770 N C -1.248 174.211 175.510 -0.085 0.000 1.063 770 N CA -0.029 52.963 53.050 -0.097 0.000 0.959 770 N CB 0.756 39.182 38.487 -0.101 0.000 1.087 770 N HN 0.712 nan 8.380 nan 0.000 0.483 771 I N -0.433 120.060 120.570 -0.128 0.000 2.846 771 I HA 0.556 4.726 4.170 0.001 0.000 0.307 771 I C -1.194 174.811 176.117 -0.187 0.000 1.053 771 I CA -0.982 60.312 61.300 -0.010 0.000 1.050 771 I CB 1.582 39.650 38.000 0.113 0.000 1.239 771 I HN 0.158 nan 8.210 nan 0.000 0.439 772 F N 4.149 124.160 119.950 0.102 0.000 2.347 772 F HA 0.515 5.043 4.527 0.001 0.000 0.366 772 F C -0.007 175.715 175.800 -0.130 0.000 1.107 772 F CA -0.589 57.411 58.000 -0.001 0.000 1.058 772 F CB 1.371 40.344 39.000 -0.045 0.000 1.236 772 F HN 0.288 nan 8.300 nan 0.000 0.456 773 L N 3.861 125.104 121.223 0.033 0.000 2.559 773 L HA -0.045 4.295 4.340 0.001 0.000 0.282 773 L C 0.765 177.449 176.870 -0.310 0.000 1.232 773 L CA 0.092 54.861 54.840 -0.119 0.000 0.885 773 L CB 0.059 42.162 42.059 0.073 0.000 1.131 773 L HN 0.509 nan 8.230 nan 0.000 0.498 774 K N 1.389 121.397 120.400 -0.653 0.000 2.332 774 K HA 0.030 4.350 4.320 0.001 0.000 0.246 774 K C 0.744 177.281 176.600 -0.106 0.000 1.066 774 K CA 0.053 56.046 56.287 -0.489 0.000 0.898 774 K CB 0.253 32.322 32.500 -0.719 0.000 1.192 774 K HN 0.474 nan 8.250 nan 0.000 0.509 775 D N -0.640 119.702 120.400 -0.097 0.000 2.333 775 D HA 0.030 4.670 4.640 0.001 0.000 0.208 775 D C -0.262 176.174 176.300 0.226 0.000 0.984 775 D CA 0.426 54.405 54.000 -0.034 0.000 0.873 775 D CB 0.105 40.713 40.800 -0.321 0.000 0.935 775 D HN 0.254 nan 8.370 nan 0.000 0.521 776 S N 0.509 116.435 115.700 0.376 0.000 2.572 776 S HA 0.179 4.650 4.470 0.001 0.000 0.279 776 S C 0.773 175.393 174.600 0.034 0.000 1.341 776 S CA -0.199 58.180 58.200 0.299 0.000 1.043 776 S CB 1.126 64.454 63.200 0.213 0.000 0.887 776 S HN 0.088 nan 8.310 nan 0.000 0.516 777 I N 3.252 123.720 120.570 -0.169 0.000 2.395 777 I HA 0.219 4.390 4.170 0.001 0.000 0.282 777 I C 0.193 176.084 176.117 -0.376 0.000 1.107 777 I CA -0.052 61.041 61.300 -0.344 0.000 1.210 777 I CB -0.391 37.191 38.000 -0.696 0.000 1.456 777 I HN 0.666 nan 8.210 nan 0.000 0.504 778 T N 0.051 114.369 114.554 -0.394 0.000 2.669 778 T HA 0.411 4.761 4.350 0.001 0.000 0.283 778 T C -0.109 174.355 174.700 -0.394 0.000 1.019 778 T CA -0.764 61.066 62.100 -0.451 0.000 1.039 778 T CB 1.570 70.022 68.868 -0.694 0.000 1.374 778 T HN 0.087 nan 8.240 nan 0.000 0.523 779 T N 1.437 115.776 114.554 -0.359 0.000 2.767 779 T HA 0.388 4.739 4.350 0.001 0.000 0.288 779 T C -0.951 173.555 174.700 -0.322 0.000 0.963 779 T CA -0.404 61.538 62.100 -0.264 0.000 1.019 779 T CB 0.101 68.869 68.868 -0.168 0.000 0.923 779 T HN 0.407 nan 8.240 nan 0.000 0.468 780 W N 2.141 123.444 121.300 0.004 0.000 2.315 780 W HA 0.381 5.041 4.660 0.001 0.000 0.316 780 W C 0.795 177.285 176.519 -0.047 0.000 1.211 780 W CA -0.718 56.650 57.345 0.037 0.000 1.201 780 W CB 0.561 30.099 29.460 0.131 0.000 1.184 780 W HN 0.558 nan 8.180 nan 0.000 0.544 781 E N 3.931 124.257 120.200 0.209 0.000 2.109 781 E HA 0.340 4.691 4.350 0.001 0.000 0.278 781 E C -0.989 175.668 176.600 0.095 0.000 0.954 781 E CA -0.523 55.933 56.400 0.094 0.000 0.779 781 E CB 0.629 30.363 29.700 0.057 0.000 1.093 781 E HN 0.423 nan 8.360 nan 0.000 0.401 782 I N 5.764 126.380 120.570 0.076 0.000 2.307 782 I HA 0.175 4.346 4.170 0.001 0.000 0.289 782 I C -0.547 175.607 176.117 0.063 0.000 1.021 782 I CA -0.781 60.549 61.300 0.050 0.000 1.224 782 I CB 0.994 39.050 38.000 0.094 0.000 1.376 782 I HN 0.406 nan 8.210 nan 0.000 0.470 783 L N 7.578 128.818 121.223 0.027 0.000 2.272 783 L HA 0.746 5.086 4.340 0.001 0.000 0.289 783 L C -0.080 176.781 176.870 -0.016 0.000 1.032 783 L CA -0.061 54.793 54.840 0.023 0.000 0.810 783 L CB 1.154 43.234 42.059 0.036 0.000 1.205 783 L HN 0.645 nan 8.230 nan 0.000 0.422 784 A N 4.857 127.664 122.820 -0.022 0.000 2.324 784 A HA 0.843 5.163 4.320 0.001 0.000 0.330 784 A C -1.239 176.314 177.584 -0.052 0.000 1.165 784 A CA -0.543 51.460 52.037 -0.056 0.000 0.813 784 A CB 1.482 20.445 19.000 -0.061 0.000 1.197 784 A HN 0.528 nan 8.150 nan 0.000 0.484 785 V N 1.859 121.728 119.914 -0.075 0.000 2.577 785 V HA 0.605 4.726 4.120 0.001 0.000 0.303 785 V C 0.066 176.116 176.094 -0.074 0.000 1.042 785 V CA -0.265 61.996 62.300 -0.064 0.000 0.872 785 V CB 1.949 33.733 31.823 -0.065 0.000 0.998 785 V HN 1.149 nan 8.190 nan 0.000 0.423 786 S N 5.398 121.064 115.700 -0.057 0.000 2.501 786 S HA 0.889 5.360 4.470 0.001 0.000 0.301 786 S C -0.819 173.753 174.600 -0.048 0.000 1.096 786 S CA -0.655 57.511 58.200 -0.057 0.000 1.063 786 S CB 1.805 64.974 63.200 -0.051 0.000 1.042 786 S HN 0.660 nan 8.310 nan 0.000 0.494 787 M N 3.106 122.677 119.600 -0.049 0.000 2.383 787 M HA 0.667 5.148 4.480 0.001 0.000 0.325 787 M C -0.691 175.588 176.300 -0.035 0.000 1.092 787 M CA 0.080 55.356 55.300 -0.039 0.000 0.961 787 M CB 2.129 34.705 32.600 -0.040 0.000 1.672 787 M HN 0.883 nan 8.290 nan 0.000 0.438 788 S N 1.957 117.640 115.700 -0.028 0.000 2.546 788 S HA 0.418 4.888 4.470 0.001 0.000 0.274 788 S C -0.212 174.376 174.600 -0.020 0.000 1.121 788 S CA -0.728 57.457 58.200 -0.025 0.000 0.887 788 S CB 1.142 64.327 63.200 -0.025 0.000 1.094 788 S HN 0.814 nan 8.310 nan 0.000 0.474 789 D N 1.876 122.264 120.400 -0.019 0.000 2.264 789 D HA 0.001 4.641 4.640 0.001 0.000 0.208 789 D C 1.262 177.554 176.300 -0.014 0.000 0.966 789 D CA 0.995 54.986 54.000 -0.015 0.000 0.864 789 D CB 0.285 41.076 40.800 -0.015 0.000 0.933 789 D HN 0.528 nan 8.370 nan 0.000 0.499 790 K N 0.024 120.415 120.400 -0.014 0.000 2.399 790 K HA 0.086 4.406 4.320 0.001 0.000 0.196 790 K C 1.351 177.943 176.600 -0.013 0.000 1.117 790 K CA 0.401 56.680 56.287 -0.013 0.000 0.965 790 K CB 0.602 33.095 32.500 -0.012 0.000 0.983 790 K HN -0.243 nan 8.250 nan 0.000 0.531 791 K N 0.200 120.591 120.400 -0.015 0.000 2.355 791 K HA 0.292 4.613 4.320 0.001 0.000 0.198 791 K C 0.688 177.279 176.600 -0.015 0.000 1.039 791 K CA 0.604 56.882 56.287 -0.015 0.000 1.075 791 K CB 0.879 33.369 32.500 -0.017 0.000 0.870 791 K HN 0.330 nan 8.250 nan 0.000 0.540 792 G N 2.261 111.051 108.800 -0.016 0.000 2.525 792 G HA2 -0.305 3.655 3.960 0.001 0.000 0.248 792 G HA3 -0.305 3.655 3.960 0.001 0.000 0.248 792 G C -0.417 174.472 174.900 -0.018 0.000 1.238 792 G CA -0.161 44.930 45.100 -0.015 0.000 0.926 792 G HN 0.253 nan 8.290 nan 0.000 0.574 793 I N 0.195 120.755 120.570 -0.016 0.000 2.392 793 I HA 0.606 4.776 4.170 0.001 0.000 0.295 793 I C -0.134 175.973 176.117 -0.018 0.000 0.985 793 I CA -0.746 60.543 61.300 -0.019 0.000 1.221 793 I CB 1.177 39.168 38.000 -0.015 0.000 1.366 793 I HN 0.906 nan 8.210 nan 0.000 0.467 794 C N 8.323 127.609 119.300 -0.022 0.000 2.505 794 C HA 0.537 4.997 4.460 0.001 0.000 0.342 794 C C -0.760 174.217 174.990 -0.022 0.000 1.121 794 C CA -0.544 58.462 59.018 -0.020 0.000 1.306 794 C CB 0.698 28.424 27.740 -0.022 0.000 1.897 794 C HN 0.626 nan 8.230 nan 0.000 0.446 795 V N 6.934 126.839 119.914 -0.014 0.000 2.370 795 V HA 0.849 4.969 4.120 0.001 0.000 0.279 795 V C 0.498 176.588 176.094 -0.006 0.000 1.029 795 V CA 0.399 62.692 62.300 -0.012 0.000 0.870 795 V CB 0.976 32.796 31.823 -0.004 0.000 0.984 795 V HN 1.295 nan 8.190 nan 0.000 0.451 796 A N 4.797 127.613 122.820 -0.008 0.000 2.313 796 A HA 0.480 4.801 4.320 0.001 0.000 0.261 796 A C 0.146 177.739 177.584 0.015 0.000 1.090 796 A CA -0.489 51.547 52.037 -0.001 0.000 0.807 796 A CB 0.072 19.066 19.000 -0.009 0.000 1.055 796 A HN 0.925 nan 8.150 nan 0.000 0.492 797 D N 1.239 121.652 120.400 0.023 0.000 2.443 797 D HA 0.324 4.965 4.640 0.001 0.000 0.239 797 D C -2.147 174.190 176.300 0.063 0.000 1.136 797 D CA -0.241 53.782 54.000 0.038 0.000 0.879 797 D CB 0.129 40.954 40.800 0.042 0.000 1.195 797 D HN 0.206 nan 8.370 nan 0.000 0.443 798 P HA 0.146 nan 4.420 nan 0.000 0.271 798 P C -0.674 176.714 177.300 0.146 0.000 1.218 798 P CA -0.315 62.835 63.100 0.084 0.000 0.780 798 P CB 0.345 32.076 31.700 0.052 0.000 0.901 799 F N 1.790 121.741 119.950 0.001 0.000 2.458 799 F HA 0.364 4.892 4.527 0.001 0.000 0.336 799 F C -0.085 175.732 175.800 0.029 0.000 1.114 799 F CA -0.700 57.304 58.000 0.007 0.000 0.987 799 F CB 1.440 40.437 39.000 -0.006 0.000 1.130 799 F HN 0.252 nan 8.300 nan 0.000 0.458 800 E N 4.452 124.171 120.200 -0.802 0.000 2.179 800 E HA 0.555 4.906 4.350 0.001 0.000 0.275 800 E C -1.367 174.760 176.600 -0.787 0.000 0.945 800 E CA -1.013 55.042 56.400 -0.575 0.000 0.792 800 E CB 2.510 32.032 29.700 -0.296 0.000 1.125 800 E HN 0.409 nan 8.360 nan 0.000 0.397 801 V N 2.666 122.396 119.914 -0.306 0.000 2.407 801 V HA 0.220 4.340 4.120 0.001 0.000 0.291 801 V C -0.178 175.928 176.094 0.020 0.000 1.018 801 V CA -0.765 61.474 62.300 -0.100 0.000 0.842 801 V CB 1.822 33.714 31.823 0.116 0.000 0.996 801 V HN 0.681 nan 8.190 nan 0.000 0.426 802 T N 4.866 119.399 114.554 -0.034 0.000 2.771 802 T HA 0.507 4.857 4.350 0.001 0.000 0.291 802 T C -0.108 174.592 174.700 -0.001 0.000 0.954 802 T CA -0.162 61.907 62.100 -0.051 0.000 1.045 802 T CB 1.193 70.008 68.868 -0.088 0.000 0.917 802 T HN 0.381 nan 8.240 nan 0.000 0.484 803 V N 5.077 124.984 119.914 -0.011 0.000 2.513 803 V HA 0.777 4.897 4.120 0.001 0.000 0.299 803 V C -0.165 175.866 176.094 -0.105 0.000 1.035 803 V CA -0.778 61.528 62.300 0.011 0.000 0.889 803 V CB 1.536 33.439 31.823 0.133 0.000 0.988 803 V HN 0.829 nan 8.190 nan 0.000 0.440 804 M N 3.918 123.465 119.600 -0.089 0.000 2.534 804 M HA 0.533 5.014 4.480 0.001 0.000 0.280 804 M C -1.550 174.726 176.300 -0.041 0.000 1.217 804 M CA -0.099 55.123 55.300 -0.131 0.000 0.893 804 M CB 2.413 34.956 32.600 -0.094 0.000 1.730 804 M HN 0.700 nan 8.290 nan 0.000 0.483 805 Q N 0.763 120.578 119.800 0.025 0.000 2.456 805 Q HA 0.344 4.685 4.340 0.001 0.000 0.284 805 Q C -0.726 175.505 176.000 0.384 0.000 1.061 805 Q CA -0.727 55.194 55.803 0.196 0.000 0.799 805 Q CB 2.239 31.109 28.738 0.220 0.000 1.445 805 Q HN 0.800 nan 8.270 nan 0.000 0.411 806 D N 0.104 120.705 120.400 0.336 0.000 2.144 806 D HA 0.004 4.645 4.640 0.001 0.000 0.200 806 D C -0.502 176.064 176.300 0.443 0.000 0.978 806 D CA 1.306 55.521 54.000 0.357 0.000 0.833 806 D CB 0.318 41.266 40.800 0.246 0.000 0.961 806 D HN 0.247 nan 8.370 nan 0.000 0.470 807 F N 0.575 120.688 119.950 0.271 0.000 2.573 807 F HA 0.448 4.975 4.527 0.001 0.000 0.316 807 F C -1.746 174.225 175.800 0.286 0.000 1.148 807 F CA -1.159 56.936 58.000 0.158 0.000 0.940 807 F CB 0.962 40.010 39.000 0.080 0.000 1.214 807 F HN -0.168 nan 8.300 nan 0.000 0.448 808 F N 4.689 124.282 119.950 -0.595 0.000 2.693 808 F HA 0.741 5.269 4.527 0.001 0.000 0.309 808 F C -1.909 173.628 175.800 -0.438 0.000 1.129 808 F CA -1.613 56.115 58.000 -0.452 0.000 0.948 808 F CB 0.866 39.805 39.000 -0.102 0.000 1.315 808 F HN 0.294 nan 8.300 nan 0.000 0.447 809 I N 1.669 122.175 120.570 -0.106 0.000 2.440 809 I HA 0.314 4.485 4.170 0.001 0.000 0.294 809 I C -0.817 175.420 176.117 0.200 0.000 0.995 809 I CA -0.265 61.013 61.300 -0.038 0.000 1.306 809 I CB 1.081 39.063 38.000 -0.030 0.000 1.407 809 I HN 0.538 nan 8.210 nan 0.000 0.501 810 D N 5.746 126.253 120.400 0.178 0.000 2.441 810 D HA 0.269 4.910 4.640 0.001 0.000 0.231 810 D C -1.141 175.187 176.300 0.046 0.000 1.073 810 D CA -0.541 53.557 54.000 0.164 0.000 0.850 810 D CB 1.348 42.335 40.800 0.312 0.000 1.062 810 D HN 0.177 nan 8.370 nan 0.000 0.524 811 L N 5.260 126.472 121.223 -0.019 0.000 2.282 811 L HA 0.348 4.688 4.340 0.001 0.000 0.287 811 L C -0.222 176.624 176.870 -0.041 0.000 1.075 811 L CA -0.318 54.507 54.840 -0.026 0.000 0.839 811 L CB 0.065 42.102 42.059 -0.037 0.000 1.219 811 L HN 0.201 nan 8.230 nan 0.000 0.434 812 R N 6.708 127.201 120.500 -0.012 0.000 2.419 812 R HA 0.327 4.668 4.340 0.001 0.000 0.305 812 R C -0.815 175.482 176.300 -0.004 0.000 1.242 812 R CA -0.156 55.938 56.100 -0.009 0.000 1.105 812 R CB -0.330 29.973 30.300 0.006 0.000 1.116 812 R HN 0.590 nan 8.270 nan 0.000 0.523 813 L N 4.476 125.693 121.223 -0.010 0.000 2.334 813 L HA 0.473 4.814 4.340 0.001 0.000 0.275 813 L C -1.462 175.423 176.870 0.026 0.000 1.036 813 L CA -2.078 52.763 54.840 0.002 0.000 0.807 813 L CB 1.238 43.290 42.059 -0.011 0.000 1.231 813 L HN 0.231 nan 8.230 nan 0.000 0.438 814 P HA -0.021 nan 4.420 nan 0.000 0.272 814 P C 0.165 177.520 177.300 0.091 0.000 1.240 814 P CA -0.291 62.852 63.100 0.072 0.000 0.791 814 P CB 0.785 32.526 31.700 0.068 0.000 0.978 815 Y N 1.372 121.683 120.300 0.018 0.000 2.097 815 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 815 Y C 1.045 176.963 175.900 0.030 0.000 1.152 815 Y CA 2.066 60.179 58.100 0.021 0.000 1.136 815 Y CB -0.151 38.319 38.460 0.016 0.000 0.975 815 Y HN 0.527 nan 8.280 nan 0.000 0.498 816 S N -0.439 115.255 115.700 -0.009 0.000 2.588 816 S HA 0.704 5.175 4.470 0.001 0.000 0.275 816 S C -1.015 173.601 174.600 0.027 0.000 1.130 816 S CA -0.266 57.887 58.200 -0.079 0.000 0.855 816 S CB 1.855 65.010 63.200 -0.074 0.000 1.116 816 S HN 0.661 nan 8.310 nan 0.000 0.472 817 V N -1.195 118.731 119.914 0.020 0.000 3.130 817 V HA 0.891 5.011 4.120 0.001 0.000 0.310 817 V C -0.658 175.453 176.094 0.028 0.000 1.158 817 V CA -0.984 61.343 62.300 0.044 0.000 1.029 817 V CB 1.323 33.190 31.823 0.074 0.000 1.057 817 V HN 0.861 nan 8.190 nan 0.000 0.436 818 V N 1.964 121.895 119.914 0.030 0.000 2.481 818 V HA 0.472 4.593 4.120 0.001 0.000 0.286 818 V C 0.677 176.773 176.094 0.005 0.000 1.042 818 V CA -0.571 61.738 62.300 0.015 0.000 0.928 818 V CB 1.321 33.155 31.823 0.018 0.000 0.986 818 V HN 1.026 nan 8.190 nan 0.000 0.462 819 R N 4.343 124.834 120.500 -0.015 0.000 2.522 819 R HA 0.015 4.356 4.340 0.001 0.000 0.284 819 R C 0.614 176.903 176.300 -0.018 0.000 1.032 819 R CA 0.481 56.561 56.100 -0.033 0.000 1.049 819 R CB -0.066 30.206 30.300 -0.047 0.000 0.956 819 R HN 0.903 nan 8.270 nan 0.000 0.422 820 N N 1.204 119.892 118.700 -0.019 0.000 2.965 820 N HA -0.187 4.554 4.740 0.001 0.000 0.232 820 N C -1.240 174.277 175.510 0.011 0.000 0.913 820 N CA 1.541 54.588 53.050 -0.005 0.000 0.981 820 N CB -0.778 37.704 38.487 -0.009 0.000 1.077 820 N HN 0.721 nan 8.380 nan 0.000 0.589 821 E N 0.979 121.190 120.200 0.019 0.000 2.134 821 E HA 0.212 4.563 4.350 0.001 0.000 0.278 821 E C 0.094 176.720 176.600 0.044 0.000 0.959 821 E CA -0.340 56.077 56.400 0.028 0.000 0.783 821 E CB 1.312 31.027 29.700 0.025 0.000 1.095 821 E HN 0.126 nan 8.360 nan 0.000 0.399 822 Q N 2.833 122.659 119.800 0.043 0.000 2.332 822 Q HA 0.293 4.633 4.340 0.001 0.000 0.263 822 Q C -0.782 175.250 176.000 0.053 0.000 0.979 822 Q CA -0.419 55.416 55.803 0.054 0.000 0.885 822 Q CB 0.768 29.533 28.738 0.044 0.000 1.218 822 Q HN 0.417 nan 8.270 nan 0.000 0.405 823 V N 0.226 120.179 119.914 0.064 0.000 3.114 823 V HA 0.581 4.702 4.120 0.001 0.000 0.308 823 V C -1.108 175.020 176.094 0.058 0.000 1.168 823 V CA -1.116 61.218 62.300 0.057 0.000 1.015 823 V CB 1.860 33.721 31.823 0.063 0.000 1.050 823 V HN 0.891 nan 8.190 nan 0.000 0.433 824 E N 1.912 122.139 120.200 0.045 0.000 2.166 824 E HA 0.694 5.045 4.350 0.001 0.000 0.275 824 E C -0.970 175.653 176.600 0.038 0.000 0.941 824 E CA -0.829 55.597 56.400 0.044 0.000 0.784 824 E CB 1.883 31.598 29.700 0.026 0.000 1.115 824 E HN 0.854 nan 8.360 nan 0.000 0.399 825 I N 0.643 121.242 120.570 0.049 0.000 2.910 825 I HA 0.620 4.790 4.170 0.001 0.000 0.310 825 I C -0.703 175.434 176.117 0.033 0.000 1.043 825 I CA -1.101 60.222 61.300 0.039 0.000 1.053 825 I CB 1.834 39.855 38.000 0.035 0.000 1.242 825 I HN 0.258 nan 8.210 nan 0.000 0.452 826 R N 3.405 123.913 120.500 0.012 0.000 2.437 826 R HA 0.656 4.997 4.340 0.001 0.000 0.310 826 R C -1.021 175.278 176.300 -0.002 0.000 0.955 826 R CA -0.878 55.208 56.100 -0.023 0.000 0.851 826 R CB 1.959 32.232 30.300 -0.045 0.000 1.161 826 R HN 0.881 nan 8.270 nan 0.000 0.446 827 A N 3.420 126.239 122.820 -0.002 0.000 2.252 827 A HA 0.434 4.755 4.320 0.001 0.000 0.309 827 A C 0.034 177.568 177.584 -0.084 0.000 1.285 827 A CA -0.591 51.451 52.037 0.008 0.000 0.900 827 A CB 0.627 19.693 19.000 0.111 0.000 1.157 827 A HN 0.420 nan 8.150 nan 0.000 0.536 828 V N 4.475 124.330 119.914 -0.097 0.000 2.383 828 V HA 0.273 4.393 4.120 0.001 0.000 0.275 828 V C 0.014 175.885 176.094 -0.372 0.000 1.036 828 V CA -0.199 61.956 62.300 -0.242 0.000 0.889 828 V CB 0.869 32.568 31.823 -0.206 0.000 0.985 828 V HN 0.716 nan 8.190 nan 0.000 0.459 829 L N 5.825 126.759 121.223 -0.481 0.000 2.265 829 L HA 0.496 4.836 4.340 0.001 0.000 0.289 829 L C -0.933 175.518 176.870 -0.699 0.000 1.033 829 L CA -0.429 54.126 54.840 -0.474 0.000 0.814 829 L CB 0.666 42.592 42.059 -0.221 0.000 1.203 829 L HN 0.536 nan 8.230 nan 0.000 0.423 830 Y N 2.210 122.094 120.300 -0.693 0.000 2.330 830 Y HA 0.271 4.821 4.550 0.001 0.000 0.336 830 Y C 0.438 176.004 175.900 -0.556 0.000 1.036 830 Y CA -0.462 57.162 58.100 -0.794 0.000 1.125 830 Y CB 1.357 39.028 38.460 -1.315 0.000 1.194 830 Y HN 0.472 nan 8.280 nan 0.000 0.469 831 N N 2.711 121.207 118.700 -0.341 0.000 2.626 831 N HA 0.156 4.897 4.740 0.001 0.000 0.249 831 N C -1.078 174.265 175.510 -0.279 0.000 1.021 831 N CA -0.399 52.573 53.050 -0.130 0.000 0.886 831 N CB 0.185 38.647 38.487 -0.041 0.000 1.149 831 N HN 0.507 nan 8.380 nan 0.000 0.517 832 Y N 0.939 121.312 120.300 0.123 0.000 2.449 832 Y HA 0.340 4.891 4.550 0.001 0.000 0.254 832 Y C 0.932 176.891 175.900 0.098 0.000 1.140 832 Y CA -0.295 57.872 58.100 0.112 0.000 1.272 832 Y CB 0.308 38.849 38.460 0.135 0.000 1.114 832 Y HN 0.268 nan 8.280 nan 0.000 0.525 833 R N 2.821 123.446 120.500 0.208 0.000 3.501 833 R HA -0.140 4.200 4.340 0.001 0.000 0.332 833 R C 0.972 177.329 176.300 0.094 0.000 0.776 833 R CA 0.427 56.604 56.100 0.129 0.000 1.007 833 R CB -0.151 30.194 30.300 0.074 0.000 0.929 833 R HN 0.535 nan 8.270 nan 0.000 0.372 834 Q N 1.509 121.369 119.800 0.101 0.000 1.610 834 Q HA -0.312 4.028 4.340 0.001 0.000 0.616 834 Q C 0.314 176.359 176.000 0.074 0.000 0.958 834 Q CA 1.870 57.728 55.803 0.091 0.000 0.850 834 Q CB -0.237 28.540 28.738 0.064 0.000 0.939 834 Q HN 0.480 nan 8.270 nan 0.000 0.425 835 N N 1.261 119.990 118.700 0.049 0.000 2.908 835 N HA 0.095 4.836 4.740 0.001 0.000 0.316 835 N C -1.373 174.154 175.510 0.029 0.000 1.619 835 N CA 0.060 53.134 53.050 0.040 0.000 1.045 835 N CB 0.125 38.633 38.487 0.035 0.000 1.357 835 N HN 0.229 nan 8.380 nan 0.000 0.501 836 Q N -0.497 119.320 119.800 0.029 0.000 2.289 836 Q HA 0.291 4.632 4.340 0.001 0.000 0.270 836 Q C -0.883 175.137 176.000 0.034 0.000 1.038 836 Q CA -0.965 54.855 55.803 0.028 0.000 0.812 836 Q CB 1.495 30.247 28.738 0.023 0.000 1.300 836 Q HN 0.330 nan 8.270 nan 0.000 0.427 837 E N 3.377 123.599 120.200 0.036 0.000 2.392 837 E HA 0.468 4.819 4.350 0.001 0.000 0.259 837 E C -0.992 175.647 176.600 0.065 0.000 1.108 837 E CA -0.559 55.862 56.400 0.036 0.000 0.916 837 E CB 0.775 30.489 29.700 0.024 0.000 0.989 837 E HN 0.538 nan 8.360 nan 0.000 0.432 838 L N 1.199 122.454 121.223 0.055 0.000 2.381 838 L HA 0.450 4.790 4.340 0.001 0.000 0.268 838 L C -0.165 176.742 176.870 0.062 0.000 0.997 838 L CA -1.094 53.789 54.840 0.071 0.000 0.818 838 L CB 1.820 43.880 42.059 0.002 0.000 1.310 838 L HN 0.558 nan 8.230 nan 0.000 0.416 839 K N 2.739 123.202 120.400 0.105 0.000 2.227 839 K HA 0.648 4.969 4.320 0.001 0.000 0.280 839 K C -1.108 175.612 176.600 0.199 0.000 1.041 839 K CA -0.429 55.938 56.287 0.134 0.000 0.905 839 K CB 1.709 34.279 32.500 0.118 0.000 1.068 839 K HN 0.517 nan 8.250 nan 0.000 0.470 840 V N 3.075 123.076 119.914 0.145 0.000 2.962 840 V HA 0.594 4.715 4.120 0.001 0.000 0.313 840 V C -1.617 174.526 176.094 0.082 0.000 1.099 840 V CA -1.071 61.243 62.300 0.023 0.000 0.971 840 V CB 1.988 33.788 31.823 -0.039 0.000 1.028 840 V HN 0.930 nan 8.190 nan 0.000 0.430 841 R N 3.035 123.503 120.500 -0.055 0.000 2.310 841 R HA 0.753 5.093 4.340 0.001 0.000 0.324 841 R C -1.171 175.133 176.300 0.005 0.000 0.955 841 R CA -0.459 55.638 56.100 -0.005 0.000 0.830 841 R CB 1.647 31.895 30.300 -0.087 0.000 1.154 841 R HN 0.838 nan 8.270 nan 0.000 0.458 842 V N 2.160 122.097 119.914 0.039 0.000 2.617 842 V HA 0.506 4.627 4.120 0.001 0.000 0.298 842 V C -0.120 176.000 176.094 0.043 0.000 1.048 842 V CA -0.718 61.618 62.300 0.060 0.000 0.964 842 V CB 1.525 33.397 31.823 0.080 0.000 1.004 842 V HN 0.817 nan 8.190 nan 0.000 0.466 843 E N 2.368 122.587 120.200 0.032 0.000 2.290 843 E HA 0.512 4.862 4.350 0.001 0.000 0.274 843 E C -1.920 174.604 176.600 -0.127 0.000 0.889 843 E CA -0.885 55.498 56.400 -0.027 0.000 0.760 843 E CB 2.375 32.063 29.700 -0.020 0.000 1.206 843 E HN 0.681 nan 8.360 nan 0.000 0.419 844 L N 5.025 126.062 121.223 -0.311 0.000 2.276 844 L HA 0.352 4.692 4.340 0.001 0.000 0.286 844 L C -1.317 175.443 176.870 -0.184 0.000 1.061 844 L CA -0.334 54.216 54.840 -0.484 0.000 0.807 844 L CB 0.713 42.201 42.059 -0.952 0.000 1.177 844 L HN 0.576 nan 8.230 nan 0.000 0.429 845 L N 5.012 126.150 121.223 -0.141 0.000 2.436 845 L HA 0.260 4.600 4.340 0.001 0.000 0.265 845 L C 0.430 177.299 176.870 -0.002 0.000 1.168 845 L CA 0.174 54.990 54.840 -0.040 0.000 0.815 845 L CB 0.337 42.373 42.059 -0.037 0.000 1.109 845 L HN 0.603 nan 8.230 nan 0.000 0.462 846 H N 3.399 122.455 119.070 -0.024 0.000 2.683 846 H HA 0.141 4.697 4.556 0.001 0.000 0.339 846 H C -0.927 174.419 175.328 0.030 0.000 1.081 846 H CA -0.167 55.884 56.048 0.005 0.000 1.432 846 H CB 0.785 30.555 29.762 0.013 0.000 1.462 846 H HN 0.517 nan 8.280 nan 0.000 0.557 847 N N 5.486 123.860 118.700 -0.543 0.000 2.454 847 N HA 0.187 4.928 4.740 0.001 0.000 0.291 847 N C -2.257 172.993 175.510 -0.433 0.000 1.079 847 N CA -2.065 50.762 53.050 -0.372 0.000 0.893 847 N CB 2.100 40.617 38.487 0.050 0.000 1.512 847 N HN 0.324 nan 8.380 nan 0.000 0.497 848 P HA -0.062 nan 4.420 nan 0.000 0.220 848 P C 0.620 177.855 177.300 -0.108 0.000 1.144 848 P CA 1.014 64.018 63.100 -0.160 0.000 0.800 848 P CB 0.270 31.932 31.700 -0.063 0.000 0.772 849 A N -2.627 120.110 122.820 -0.139 0.000 2.235 849 A HA 0.100 4.421 4.320 0.001 0.000 0.208 849 A C 0.337 177.586 177.584 -0.559 0.000 1.172 849 A CA 0.612 52.460 52.037 -0.314 0.000 0.786 849 A CB -0.818 17.962 19.000 -0.366 0.000 0.804 849 A HN 0.093 nan 8.150 nan 0.000 0.479 850 F N -2.636 117.267 119.950 -0.078 0.000 2.578 850 F HA 0.427 4.954 4.527 0.001 0.000 0.311 850 F C -0.102 175.687 175.800 -0.018 0.000 1.094 850 F CA -1.082 56.890 58.000 -0.047 0.000 0.923 850 F CB 1.292 40.259 39.000 -0.056 0.000 1.230 850 F HN -0.087 nan 8.300 nan 0.000 0.450 851 C N 3.378 122.791 119.300 0.188 0.000 2.307 851 C HA 0.847 5.307 4.460 0.001 0.000 0.340 851 C C 0.034 175.102 174.990 0.129 0.000 1.275 851 C CA 0.100 59.197 59.018 0.131 0.000 1.811 851 C CB -1.128 26.660 27.740 0.080 0.000 2.372 851 C HN 0.922 nan 8.230 nan 0.000 0.531 852 S N 5.019 120.780 115.700 0.101 0.000 2.843 852 S HA 0.477 4.948 4.470 0.001 0.000 0.301 852 S C 0.178 174.771 174.600 -0.012 0.000 1.206 852 S CA -0.743 57.490 58.200 0.054 0.000 0.875 852 S CB 0.618 63.854 63.200 0.060 0.000 1.248 852 S HN 0.597 nan 8.310 nan 0.000 0.555 853 L N 0.647 121.788 121.223 -0.136 0.000 2.446 853 L HA 0.355 4.696 4.340 0.001 0.000 0.219 853 L C 1.334 178.110 176.870 -0.157 0.000 1.116 853 L CA 0.594 55.283 54.840 -0.252 0.000 0.844 853 L CB -0.701 41.009 42.059 -0.583 0.000 0.970 853 L HN 0.801 nan 8.230 nan 0.000 0.457 854 A N 0.928 123.726 122.820 -0.038 0.000 2.409 854 A HA 0.421 4.741 4.320 0.001 0.000 0.267 854 A C 0.533 178.151 177.584 0.057 0.000 1.127 854 A CA 0.053 52.130 52.037 0.066 0.000 0.795 854 A CB 0.068 19.148 19.000 0.132 0.000 1.061 854 A HN 0.324 nan 8.150 nan 0.000 0.502 855 T N -1.116 113.383 114.554 -0.093 0.000 2.883 855 T HA 0.451 4.802 4.350 0.001 0.000 0.284 855 T C 1.146 175.507 174.700 -0.565 0.000 1.041 855 T CA 0.275 62.136 62.100 -0.397 0.000 1.007 855 T CB 0.729 69.460 68.868 -0.229 0.000 1.220 855 T HN 0.362 nan 8.240 nan 0.000 0.552 856 T N 0.487 114.592 114.554 -0.749 0.000 2.803 856 T HA -0.019 4.331 4.350 0.001 0.000 0.269 856 T C 1.143 175.752 174.700 -0.153 0.000 1.052 856 T CA 1.394 63.268 62.100 -0.378 0.000 1.136 856 T CB -0.259 68.475 68.868 -0.222 0.000 0.864 856 T HN 0.595 nan 8.240 nan 0.000 0.467 857 K N 0.014 120.334 120.400 -0.134 0.000 2.592 857 K HA 0.295 4.616 4.320 0.001 0.000 0.203 857 K C 0.035 176.605 176.600 -0.050 0.000 1.070 857 K CA -0.181 56.066 56.287 -0.067 0.000 1.062 857 K CB 1.033 33.504 32.500 -0.050 0.000 0.814 857 K HN -0.024 nan 8.250 nan 0.000 0.502 858 R N 1.370 121.834 120.500 -0.059 0.000 2.531 858 R HA 0.275 4.615 4.340 0.001 0.000 0.293 858 R C -0.972 175.328 176.300 0.001 0.000 1.124 858 R CA -0.512 55.573 56.100 -0.025 0.000 0.945 858 R CB 1.094 31.375 30.300 -0.031 0.000 1.195 858 R HN 0.046 nan 8.270 nan 0.000 0.433 859 R N 1.546 122.064 120.500 0.030 0.000 2.637 859 R HA 0.140 4.480 4.340 0.001 0.000 0.269 859 R C -0.135 176.247 176.300 0.136 0.000 1.089 859 R CA -0.332 55.808 56.100 0.066 0.000 1.177 859 R CB 0.780 31.110 30.300 0.050 0.000 1.091 859 R HN 0.528 nan 8.270 nan 0.000 0.540 860 H N 1.944 121.026 119.070 0.021 0.000 2.786 860 H HA 0.124 4.681 4.556 0.001 0.000 0.284 860 H C -1.082 174.294 175.328 0.079 0.000 1.104 860 H CA -0.555 55.523 56.048 0.051 0.000 1.339 860 H CB 0.702 30.493 29.762 0.049 0.000 1.427 860 H HN 0.546 nan 8.280 nan 0.000 0.497 861 Q N 4.006 123.849 119.800 0.073 0.000 2.331 861 Q HA 0.379 4.719 4.340 0.001 0.000 0.272 861 Q C -1.636 174.373 176.000 0.014 0.000 1.062 861 Q CA -1.242 54.564 55.803 0.006 0.000 0.806 861 Q CB 2.905 31.662 28.738 0.031 0.000 1.312 861 Q HN 0.471 nan 8.270 nan 0.000 0.431 862 Q N 0.932 120.729 119.800 -0.006 0.000 2.342 862 Q HA 0.517 4.857 4.340 0.001 0.000 0.267 862 Q C -1.210 174.814 176.000 0.039 0.000 1.038 862 Q CA -0.364 55.441 55.803 0.003 0.000 0.832 862 Q CB 2.692 31.403 28.738 -0.045 0.000 1.323 862 Q HN 0.640 nan 8.270 nan 0.000 0.448 863 T N 1.931 116.518 114.554 0.056 0.000 2.756 863 T HA 0.581 4.932 4.350 0.001 0.000 0.290 863 T C -0.681 174.047 174.700 0.048 0.000 0.985 863 T CA -0.564 61.594 62.100 0.096 0.000 0.955 863 T CB 0.440 69.378 68.868 0.117 0.000 0.930 863 T HN 0.448 nan 8.240 nan 0.000 0.451 864 V N 1.342 121.287 119.914 0.051 0.000 3.074 864 V HA 0.987 5.107 4.120 0.001 0.000 0.314 864 V C -0.092 176.020 176.094 0.029 0.000 1.117 864 V CA -0.989 61.322 62.300 0.017 0.000 1.014 864 V CB 1.955 33.772 31.823 -0.010 0.000 1.057 864 V HN 0.817 nan 8.190 nan 0.000 0.438 865 T N 0.897 115.456 114.554 0.008 0.000 2.856 865 T HA 0.750 5.101 4.350 0.001 0.000 0.283 865 T C -0.639 174.059 174.700 -0.004 0.000 1.008 865 T CA -0.592 61.516 62.100 0.013 0.000 0.997 865 T CB 1.138 70.012 68.868 0.011 0.000 0.992 865 T HN 0.764 nan 8.240 nan 0.000 0.454 866 I N 5.333 125.903 120.570 0.001 0.000 2.330 866 I HA 0.370 4.540 4.170 0.001 0.000 0.289 866 I C -2.150 173.954 176.117 -0.022 0.000 1.001 866 I CA -2.804 58.482 61.300 -0.024 0.000 1.193 866 I CB 1.855 39.843 38.000 -0.019 0.000 1.345 866 I HN 0.457 nan 8.210 nan 0.000 0.461 867 P HA 0.085 nan 4.420 nan 0.000 0.268 867 P C -2.493 174.792 177.300 -0.026 0.000 1.208 867 P CA -1.205 61.880 63.100 -0.024 0.000 0.777 867 P CB -0.499 31.184 31.700 -0.028 0.000 0.875 868 P HA -0.079 nan 4.420 nan 0.000 0.264 868 P C 0.062 177.359 177.300 -0.006 0.000 1.183 868 P CA 0.496 63.597 63.100 0.002 0.000 0.763 868 P CB 0.068 31.778 31.700 0.017 0.000 0.807 869 K N -0.808 119.587 120.400 -0.009 0.000 3.209 869 K HA -0.142 4.179 4.320 0.001 0.000 0.289 869 K C 0.548 177.098 176.600 -0.083 0.000 1.191 869 K CA 1.040 57.327 56.287 0.001 0.000 0.851 869 K CB -2.099 30.455 32.500 0.089 0.000 1.242 869 K HN 0.796 nan 8.250 nan 0.000 0.480 870 S N -0.899 114.713 115.700 -0.147 0.000 2.841 870 S HA 0.775 5.246 4.470 0.001 0.000 0.318 870 S C -0.215 174.228 174.600 -0.262 0.000 1.127 870 S CA -0.183 57.925 58.200 -0.153 0.000 0.883 870 S CB 2.359 65.504 63.200 -0.093 0.000 1.271 870 S HN 0.344 nan 8.310 nan 0.000 0.567 871 S N -0.632 114.904 115.700 -0.273 0.000 2.595 871 S HA 0.812 5.283 4.470 0.001 0.000 0.281 871 S C -1.512 172.883 174.600 -0.341 0.000 1.117 871 S CA -0.773 57.142 58.200 -0.474 0.000 0.873 871 S CB 1.229 63.934 63.200 -0.825 0.000 1.108 871 S HN 0.785 nan 8.310 nan 0.000 0.477 872 L N 1.706 122.707 121.223 -0.371 0.000 2.439 872 L HA 0.556 4.897 4.340 0.001 0.000 0.270 872 L C -0.706 176.005 176.870 -0.263 0.000 0.972 872 L CA -0.073 54.617 54.840 -0.248 0.000 0.836 872 L CB 2.389 44.345 42.059 -0.172 0.000 1.255 872 L HN 0.890 nan 8.230 nan 0.000 0.404 873 S N 3.271 118.843 115.700 -0.213 0.000 2.448 873 S HA 0.442 4.912 4.470 0.001 0.000 0.279 873 S C -0.214 174.273 174.600 -0.188 0.000 1.195 873 S CA -0.629 57.459 58.200 -0.188 0.000 1.051 873 S CB 0.908 64.022 63.200 -0.143 0.000 0.948 873 S HN 0.314 nan 8.310 nan 0.000 0.493 874 V N 6.449 126.230 119.914 -0.221 0.000 2.406 874 V HA 0.344 4.464 4.120 0.001 0.000 0.272 874 V C -2.017 173.825 176.094 -0.420 0.000 1.043 874 V CA -1.934 60.167 62.300 -0.333 0.000 0.915 874 V CB 0.734 32.326 31.823 -0.385 0.000 0.988 874 V HN 0.648 nan 8.190 nan 0.000 0.466 875 P HA 0.397 nan 4.420 nan 0.000 0.292 875 P C -1.599 175.452 177.300 -0.415 0.000 1.287 875 P CA -0.460 62.467 63.100 -0.287 0.000 0.800 875 P CB 0.771 32.382 31.700 -0.150 0.000 0.945 876 Y N 1.215 121.518 120.300 0.004 0.000 2.341 876 Y HA 0.340 4.890 4.550 0.001 0.000 0.338 876 Y C 0.527 176.448 175.900 0.034 0.000 0.965 876 Y CA -1.071 57.054 58.100 0.042 0.000 1.108 876 Y CB 2.068 40.538 38.460 0.017 0.000 1.180 876 Y HN 0.175 nan 8.280 nan 0.000 0.458 877 V N 6.050 126.091 119.914 0.211 0.000 2.439 877 V HA 0.719 4.839 4.120 0.001 0.000 0.282 877 V C -0.699 175.464 176.094 0.115 0.000 1.039 877 V CA -0.422 61.953 62.300 0.125 0.000 0.913 877 V CB 0.975 32.845 31.823 0.079 0.000 0.983 877 V HN 0.776 nan 8.190 nan 0.000 0.460 878 I N 5.700 126.330 120.570 0.100 0.000 2.752 878 I HA 0.667 4.837 4.170 0.001 0.000 0.295 878 I C -1.742 174.463 176.117 0.147 0.000 1.219 878 I CA -0.743 60.626 61.300 0.115 0.000 1.030 878 I CB 2.502 40.535 38.000 0.055 0.000 1.259 878 I HN 0.529 nan 8.210 nan 0.000 0.423 879 V N 7.615 127.640 119.914 0.184 0.000 2.409 879 V HA 0.413 4.534 4.120 0.001 0.000 0.290 879 V C -2.311 173.885 176.094 0.170 0.000 1.017 879 V CA -1.540 60.849 62.300 0.149 0.000 0.841 879 V CB 1.391 33.261 31.823 0.080 0.000 1.003 879 V HN 0.590 nan 8.190 nan 0.000 0.426 880 P HA 0.198 nan 4.420 nan 0.000 0.267 880 P C 0.240 177.426 177.300 -0.191 0.000 1.209 880 P CA 0.197 63.193 63.100 -0.173 0.000 0.763 880 P CB 1.209 32.860 31.700 -0.081 0.000 0.816 881 L N 1.849 122.894 121.223 -0.296 0.000 2.609 881 L HA 0.255 4.595 4.340 0.001 0.000 0.230 881 L C 1.089 177.854 176.870 -0.175 0.000 1.087 881 L CA 0.565 55.300 54.840 -0.175 0.000 0.874 881 L CB -0.090 41.892 42.059 -0.128 0.000 1.114 881 L HN 0.283 nan 8.230 nan 0.000 0.488 882 K N 0.581 120.830 120.400 -0.250 0.000 2.427 882 K HA 0.402 4.723 4.320 0.001 0.000 0.252 882 K C -0.311 176.182 176.600 -0.179 0.000 0.931 882 K CA -0.455 55.719 56.287 -0.188 0.000 0.793 882 K CB 2.515 34.901 32.500 -0.191 0.000 1.211 882 K HN -0.080 nan 8.250 nan 0.000 0.426 883 T N -0.838 113.647 114.554 -0.115 0.000 2.726 883 T HA 0.610 4.961 4.350 0.001 0.000 0.294 883 T C 0.757 175.407 174.700 -0.083 0.000 1.013 883 T CA 0.123 62.169 62.100 -0.090 0.000 0.996 883 T CB 0.972 69.804 68.868 -0.060 0.000 1.016 883 T HN 0.862 nan 8.240 nan 0.000 0.529 884 G N -0.243 108.518 108.800 -0.065 0.000 2.685 884 G HA2 0.037 3.998 3.960 0.001 0.000 0.387 884 G HA3 0.037 3.998 3.960 0.001 0.000 0.387 884 G C -0.819 174.050 174.900 -0.052 0.000 1.324 884 G CA -0.544 44.525 45.100 -0.053 0.000 0.878 884 G HN 1.065 nan 8.290 nan 0.000 0.527 885 L N 1.430 122.630 121.223 -0.037 0.000 2.638 885 L HA 0.351 4.692 4.340 0.001 0.000 0.273 885 L C 0.656 177.525 176.870 -0.002 0.000 1.147 885 L CA 0.542 55.369 54.840 -0.021 0.000 0.941 885 L CB 0.156 42.207 42.059 -0.013 0.000 1.251 885 L HN 0.564 nan 8.230 nan 0.000 0.479 886 Q N 3.747 123.566 119.800 0.032 0.000 2.351 886 Q HA 0.438 4.778 4.340 0.001 0.000 0.273 886 Q C -0.858 175.273 176.000 0.220 0.000 1.077 886 Q CA -0.612 55.251 55.803 0.100 0.000 0.843 886 Q CB 2.353 31.087 28.738 -0.007 0.000 1.367 886 Q HN 0.581 nan 8.270 nan 0.000 0.449 887 E N 0.591 120.957 120.200 0.276 0.000 2.199 887 E HA 0.520 4.870 4.350 0.001 0.000 0.269 887 E C -1.380 175.244 176.600 0.040 0.000 0.899 887 E CA -0.625 55.860 56.400 0.142 0.000 0.772 887 E CB 1.661 31.409 29.700 0.080 0.000 1.155 887 E HN 0.253 nan 8.360 nan 0.000 0.408 888 V N 3.879 123.733 119.914 -0.100 0.000 2.495 888 V HA 0.385 4.506 4.120 0.001 0.000 0.298 888 V C -0.462 175.554 176.094 -0.130 0.000 1.031 888 V CA -0.643 61.505 62.300 -0.253 0.000 0.871 888 V CB 1.594 33.216 31.823 -0.334 0.000 0.988 888 V HN 0.742 nan 8.190 nan 0.000 0.432 889 E N 3.103 123.218 120.200 -0.142 0.000 2.234 889 E HA 0.744 5.095 4.350 0.001 0.000 0.266 889 E C -1.916 174.615 176.600 -0.114 0.000 0.877 889 E CA -0.435 55.916 56.400 -0.082 0.000 0.758 889 E CB 2.378 32.050 29.700 -0.046 0.000 1.170 889 E HN 0.467 nan 8.360 nan 0.000 0.415 890 V N 4.172 124.045 119.914 -0.067 0.000 2.709 890 V HA 0.489 4.609 4.120 0.001 0.000 0.308 890 V C -0.594 175.495 176.094 -0.008 0.000 1.062 890 V CA -0.782 61.479 62.300 -0.066 0.000 0.901 890 V CB 2.091 33.898 31.823 -0.026 0.000 1.003 890 V HN 0.635 nan 8.190 nan 0.000 0.425 891 K N 2.264 122.662 120.400 -0.002 0.000 2.443 891 K HA 0.950 5.270 4.320 0.001 0.000 0.251 891 K C -1.069 175.559 176.600 0.047 0.000 0.972 891 K CA -0.807 55.494 56.287 0.023 0.000 0.833 891 K CB 2.774 35.276 32.500 0.003 0.000 1.317 891 K HN 0.840 nan 8.250 nan 0.000 0.441 892 A N 0.767 123.638 122.820 0.086 0.000 2.513 892 A HA 0.746 5.067 4.320 0.001 0.000 0.296 892 A C -1.831 175.826 177.584 0.122 0.000 1.052 892 A CA -0.579 51.542 52.037 0.140 0.000 0.714 892 A CB 1.684 20.860 19.000 0.294 0.000 1.279 892 A HN 0.674 nan 8.150 nan 0.000 0.397 893 A N 1.032 123.824 122.820 -0.047 0.000 2.401 893 A HA 0.855 5.175 4.320 0.001 0.000 0.310 893 A C -0.108 177.267 177.584 -0.347 0.000 1.075 893 A CA -0.072 51.851 52.037 -0.190 0.000 0.746 893 A CB 1.327 20.186 19.000 -0.236 0.000 1.277 893 A HN 2.314 nan 8.150 nan 0.000 0.425 894 V N -0.110 119.557 119.914 -0.412 0.000 2.617 894 V HA 0.696 4.816 4.120 0.001 0.000 0.298 894 V C -0.793 175.091 176.094 -0.351 0.000 1.048 894 V CA -0.793 61.282 62.300 -0.374 0.000 0.964 894 V CB 0.785 32.392 31.823 -0.360 0.000 1.004 894 V HN 0.687 nan 8.190 nan 0.000 0.466 895 Y N 4.358 124.483 120.300 -0.291 0.000 2.377 895 Y HA 0.432 4.982 4.550 0.001 0.000 0.330 895 Y C 1.118 176.632 175.900 -0.643 0.000 1.108 895 Y CA 1.551 59.313 58.100 -0.564 0.000 1.308 895 Y CB 0.371 38.418 38.460 -0.688 0.000 1.216 895 Y HN 1.090 nan 8.280 nan 0.000 0.518 896 H N -1.414 117.588 119.070 -0.112 0.000 4.219 896 H HA -0.186 4.371 4.556 0.001 0.000 0.125 896 H C -0.708 174.419 175.328 -0.335 0.000 0.676 896 H CA 0.977 56.866 56.048 -0.266 0.000 1.235 896 H CB -1.363 28.173 29.762 -0.376 0.000 0.642 896 H HN 0.777 nan 8.280 nan 0.000 0.599 897 H N -1.259 117.879 119.070 0.114 0.000 2.731 897 H HA 0.345 4.902 4.556 0.001 0.000 0.368 897 H C -0.486 174.914 175.328 0.120 0.000 1.168 897 H CA -0.918 55.198 56.048 0.113 0.000 1.181 897 H CB 1.177 30.980 29.762 0.069 0.000 1.743 897 H HN 0.045 nan 8.280 nan 0.000 0.547 898 F N 2.371 122.394 119.950 0.121 0.000 2.740 898 F HA 0.177 4.704 4.527 0.001 0.000 0.294 898 F C -0.597 175.232 175.800 0.048 0.000 1.225 898 F CA -0.331 57.702 58.000 0.054 0.000 1.426 898 F CB -0.365 38.666 39.000 0.053 0.000 1.021 898 F HN 0.313 nan 8.300 nan 0.000 0.508 899 I N 0.725 121.278 120.570 -0.029 0.000 2.392 899 I HA 0.368 4.538 4.170 0.001 0.000 0.295 899 I C 0.294 176.325 176.117 -0.142 0.000 0.985 899 I CA -0.385 60.878 61.300 -0.062 0.000 1.221 899 I CB 0.890 38.873 38.000 -0.027 0.000 1.366 899 I HN 0.173 nan 8.210 nan 0.000 0.467 900 S N 3.802 119.478 115.700 -0.039 0.000 2.625 900 S HA 0.759 5.230 4.470 0.001 0.000 0.271 900 S C -1.522 173.208 174.600 0.217 0.000 1.161 900 S CA -0.761 57.475 58.200 0.059 0.000 0.820 900 S CB 3.152 66.300 63.200 -0.087 0.000 1.137 900 S HN 0.588 nan 8.310 nan 0.000 0.470 901 D N -1.313 119.243 120.400 0.260 0.000 2.661 901 D HA 0.715 5.355 4.640 0.001 0.000 0.228 901 D C -0.614 175.749 176.300 0.104 0.000 1.210 901 D CA 0.046 54.146 54.000 0.166 0.000 0.826 901 D CB 2.001 42.868 40.800 0.112 0.000 1.542 901 D HN 1.009 nan 8.370 nan 0.000 0.447 902 G N 0.241 109.089 108.800 0.079 0.000 2.667 902 G HA2 0.585 4.546 3.960 0.001 0.000 0.298 902 G HA3 0.585 4.546 3.960 0.001 0.000 0.298 902 G C -1.585 173.375 174.900 0.099 0.000 1.377 902 G CA -0.514 44.626 45.100 0.066 0.000 0.964 902 G HN 0.400 nan 8.290 nan 0.000 0.493 903 V N 1.451 121.426 119.914 0.102 0.000 2.588 903 V HA 0.698 4.818 4.120 0.001 0.000 0.304 903 V C -0.208 175.965 176.094 0.131 0.000 1.042 903 V CA -0.904 61.502 62.300 0.177 0.000 0.877 903 V CB 1.823 33.729 31.823 0.138 0.000 0.996 903 V HN 0.987 nan 8.190 nan 0.000 0.425 904 R N 3.973 124.583 120.500 0.183 0.000 2.561 904 R HA 0.900 5.241 4.340 0.001 0.000 0.297 904 R C -1.178 175.248 176.300 0.210 0.000 0.969 904 R CA -0.956 55.218 56.100 0.124 0.000 0.879 904 R CB 2.284 32.617 30.300 0.055 0.000 1.178 904 R HN 0.744 nan 8.270 nan 0.000 0.445 905 K N 0.829 121.311 120.400 0.136 0.000 2.579 905 K HA 0.443 4.763 4.320 0.001 0.000 0.284 905 K C -1.343 175.301 176.600 0.073 0.000 0.990 905 K CA -0.988 55.391 56.287 0.153 0.000 0.880 905 K CB 2.038 34.649 32.500 0.184 0.000 1.488 905 K HN 0.448 nan 8.250 nan 0.000 0.425 906 S N 0.567 116.311 115.700 0.073 0.000 2.690 906 S HA 0.708 5.178 4.470 0.001 0.000 0.291 906 S C -0.831 173.787 174.600 0.029 0.000 1.138 906 S CA -0.872 57.361 58.200 0.055 0.000 1.013 906 S CB 0.587 63.816 63.200 0.047 0.000 1.053 906 S HN 0.501 nan 8.310 nan 0.000 0.539 907 L N -0.565 120.676 121.223 0.030 0.000 2.341 907 L HA 0.688 5.029 4.340 0.001 0.000 0.254 907 L C -0.864 175.973 176.870 -0.055 0.000 1.040 907 L CA -1.181 53.641 54.840 -0.030 0.000 0.837 907 L CB 0.139 42.195 42.059 -0.004 0.000 1.425 907 L HN 0.420 nan 8.230 nan 0.000 0.414 908 K N 0.733 121.034 120.400 -0.165 0.000 2.258 908 K HA 0.628 4.948 4.320 0.001 0.000 0.284 908 K C -1.048 175.496 176.600 -0.093 0.000 1.051 908 K CA -0.670 55.522 56.287 -0.158 0.000 0.923 908 K CB 1.705 34.035 32.500 -0.284 0.000 1.046 908 K HN 0.424 nan 8.250 nan 0.000 0.474 909 V N 4.185 124.062 119.914 -0.062 0.000 2.350 909 V HA 0.169 4.290 4.120 0.001 0.000 0.276 909 V C 0.160 176.224 176.094 -0.049 0.000 1.028 909 V CA -0.886 61.383 62.300 -0.052 0.000 0.860 909 V CB 1.024 32.796 31.823 -0.085 0.000 0.990 909 V HN 0.580 nan 8.190 nan 0.000 0.453 910 V N 4.155 124.051 119.914 -0.030 0.000 2.732 910 V HA 0.738 4.859 4.120 0.001 0.000 0.310 910 V C -2.341 173.743 176.094 -0.016 0.000 1.053 910 V CA -2.565 59.724 62.300 -0.018 0.000 0.957 910 V CB 1.631 33.456 31.823 0.002 0.000 1.018 910 V HN 0.667 nan 8.190 nan 0.000 0.452 911 P HA 0.174 nan 4.420 nan 0.000 0.272 911 P C -0.122 177.175 177.300 -0.005 0.000 1.223 911 P CA -0.040 63.052 63.100 -0.013 0.000 0.784 911 P CB 0.549 32.242 31.700 -0.012 0.000 0.923 912 E N 1.300 121.497 120.200 -0.005 0.000 2.605 912 E HA 0.436 4.787 4.350 0.001 0.000 0.255 912 E C 0.467 177.067 176.600 0.001 0.000 1.369 912 E CA -0.792 55.608 56.400 0.000 0.000 1.017 912 E CB 0.023 29.723 29.700 -0.000 0.000 1.086 912 E HN 0.497 nan 8.360 nan 0.000 0.605 913 G N -0.446 108.355 108.800 0.003 0.000 3.209 913 G HA2 0.495 4.455 3.960 0.001 0.000 0.236 913 G HA3 0.495 4.455 3.960 0.001 0.000 0.236 913 G C -0.110 174.791 174.900 0.002 0.000 1.329 913 G CA -0.724 44.378 45.100 0.003 0.000 1.015 913 G HN 0.683 nan 8.290 nan 0.000 0.571 914 I N 0.000 120.572 120.570 0.003 0.000 2.984 914 I HA 0.000 4.170 4.170 0.001 0.000 0.288 914 I CA 0.000 61.301 61.300 0.002 0.000 1.566 914 I CB 0.000 38.001 38.000 0.002 0.000 1.214 914 I HN 0.000 nan 8.210 nan 0.000 0.494