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 2r6z_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDILIDDTAT EAVRTLIRAF PLVPVSQPPE QGSYLLAEHD TVSLRLVGEK DATA SEQUENCE SNVIVDFTXX XXXXXXXXXX XELIAKAVNH TAHPTVWDAT AGLGRDSFVL DATA SEQUENCE ASLGLTVTAF EQHPAVACLL SDGIRRALLN PETQDTAARI NLHFGNAAEQ DATA SEQUENCE XPALVKTQGK PDIVYLDPXX XXXXXXXXXX XXXAYFHRLV GEAQDEVVLL DATA SEQUENCE HTARQTAKKR VVVKRPRLGE HLAGQAPAYQ YTGKSTRFDV YLPYGADKGL DATA SEQUENCE E 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.738 174.700 0.063 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.912 68.868 0.073 0.000 0.612 3 D N 2.021 122.471 120.400 0.084 0.000 2.264 3 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 3 D C -0.226 176.142 176.300 0.114 0.000 1.070 3 D CA -0.258 53.789 54.000 0.079 0.000 0.912 3 D CB 1.596 42.434 40.800 0.063 0.000 1.193 3 D HN 0.503 nan 8.370 nan 0.000 0.427 4 I N 1.789 122.411 120.570 0.087 0.000 2.534 4 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 4 I C -1.772 174.397 176.117 0.086 0.000 1.077 4 I CA -1.000 60.361 61.300 0.101 0.000 1.051 4 I CB 1.530 39.566 38.000 0.060 0.000 1.234 4 I HN 0.074 nan 8.210 nan 0.000 0.425 5 L N 9.073 130.376 121.223 0.134 0.000 2.257 5 L HA 0.557 4.897 4.340 -0.000 0.000 0.290 5 L C -1.022 175.882 176.870 0.058 0.000 1.044 5 L CA -0.003 54.887 54.840 0.084 0.000 0.810 5 L CB 0.949 43.083 42.059 0.125 0.000 1.193 5 L HN 0.443 nan 8.230 nan 0.000 0.425 6 I N 4.695 125.280 120.570 0.025 0.000 2.307 6 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 6 I C -0.059 176.054 176.117 -0.008 0.000 1.054 6 I CA -0.583 60.722 61.300 0.008 0.000 1.218 6 I CB 0.892 38.895 38.000 0.006 0.000 1.398 6 I HN 0.599 nan 8.210 nan 0.000 0.475 7 D N 4.353 124.739 120.400 -0.023 0.000 2.382 7 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 7 D C 1.022 177.293 176.300 -0.049 0.000 1.146 7 D CA 0.088 54.060 54.000 -0.046 0.000 0.897 7 D CB 1.007 41.753 40.800 -0.090 0.000 1.197 7 D HN 0.395 nan 8.370 nan 0.000 0.432 8 D N 1.011 121.385 120.400 -0.044 0.000 2.309 8 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 8 D C 1.631 177.911 176.300 -0.034 0.000 0.968 8 D CA 1.180 55.161 54.000 -0.030 0.000 0.882 8 D CB -0.200 40.587 40.800 -0.021 0.000 0.918 8 D HN 0.589 nan 8.370 nan 0.000 0.503 9 T N -1.822 112.689 114.554 -0.073 0.000 3.088 9 T HA 0.230 4.580 4.350 -0.000 0.000 0.259 9 T C 1.051 175.729 174.700 -0.036 0.000 1.122 9 T CA 0.077 62.136 62.100 -0.067 0.000 1.095 9 T CB -0.019 68.711 68.868 -0.230 0.000 0.930 9 T HN 0.085 nan 8.240 nan 0.000 0.508 10 A N 3.141 125.933 122.820 -0.046 0.000 2.566 10 A HA 0.428 4.748 4.320 -0.000 0.000 0.245 10 A C 1.075 178.667 177.584 0.013 0.000 1.056 10 A CA 0.025 52.054 52.037 -0.013 0.000 0.757 10 A CB -0.471 18.521 19.000 -0.014 0.000 0.979 10 A HN 0.682 nan 8.150 nan 0.000 0.508 11 T N 0.235 114.807 114.554 0.031 0.000 2.813 11 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 11 T C 0.914 175.626 174.700 0.020 0.000 1.036 11 T CA 0.439 62.558 62.100 0.031 0.000 1.044 11 T CB 0.727 69.618 68.868 0.039 0.000 0.993 11 T HN 0.649 nan 8.240 nan 0.000 0.535 12 E N 0.821 121.031 120.200 0.016 0.000 2.150 12 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 12 E C 2.220 178.826 176.600 0.010 0.000 0.985 12 E CA 1.500 57.906 56.400 0.010 0.000 0.814 12 E CB -0.928 28.776 29.700 0.008 0.000 0.752 12 E HN 0.789 nan 8.360 nan 0.000 0.466 13 A N -0.080 122.749 122.820 0.015 0.000 1.902 13 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 13 A C 2.465 180.060 177.584 0.020 0.000 1.181 13 A CA 1.645 53.691 52.037 0.016 0.000 0.623 13 A CB -0.676 18.336 19.000 0.021 0.000 0.818 13 A HN 0.198 nan 8.150 nan 0.000 0.443 14 V N -0.198 119.730 119.914 0.023 0.000 2.323 14 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 14 V C 2.592 178.700 176.094 0.022 0.000 1.041 14 V CA 2.097 64.413 62.300 0.026 0.000 1.025 14 V CB -0.774 31.064 31.823 0.025 0.000 0.656 14 V HN 0.525 nan 8.190 nan 0.000 0.451 15 R N -0.258 120.250 120.500 0.014 0.000 2.127 15 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 15 R C 2.330 178.630 176.300 0.000 0.000 1.134 15 R CA 1.921 58.026 56.100 0.008 0.000 0.975 15 R CB -0.598 29.704 30.300 0.003 0.000 0.865 15 R HN 0.500 nan 8.270 nan 0.000 0.447 16 T N 1.481 116.034 114.554 -0.003 0.000 2.812 16 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 16 T C 1.790 176.472 174.700 -0.030 0.000 1.042 16 T CA 0.782 62.871 62.100 -0.018 0.000 1.140 16 T CB -0.132 68.727 68.868 -0.016 0.000 0.870 16 T HN 0.185 nan 8.240 nan 0.000 0.445 17 L N 1.940 123.162 121.223 -0.003 0.000 2.012 17 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 17 L C 2.352 179.240 176.870 0.031 0.000 1.073 17 L CA 1.624 56.472 54.840 0.015 0.000 0.748 17 L CB -0.452 41.647 42.059 0.066 0.000 0.891 17 L HN 0.393 nan 8.230 nan 0.000 0.431 18 I N -2.848 117.765 120.570 0.072 0.000 2.567 18 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 18 I C 2.269 178.397 176.117 0.019 0.000 1.184 18 I CA 1.017 62.400 61.300 0.137 0.000 1.451 18 I CB -0.662 37.392 38.000 0.091 0.000 1.089 18 I HN 0.192 nan 8.210 nan 0.000 0.441 19 R N 1.697 122.157 120.500 -0.065 0.000 2.293 19 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 19 R C 2.118 178.281 176.300 -0.227 0.000 1.091 19 R CA 1.078 57.114 56.100 -0.107 0.000 1.004 19 R CB -0.306 29.943 30.300 -0.084 0.000 0.865 19 R HN 0.562 nan 8.270 nan 0.000 0.469 20 A N 0.334 122.880 122.820 -0.458 0.000 2.251 20 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 20 A C -0.039 176.926 177.584 -1.032 0.000 1.187 20 A CA 0.298 51.886 52.037 -0.749 0.000 0.823 20 A CB 0.171 18.597 19.000 -0.955 0.000 0.846 20 A HN 0.054 nan 8.150 nan 0.000 0.486 21 F N -0.592 119.206 119.950 -0.254 0.000 2.546 21 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 21 F C -2.125 173.558 175.800 -0.194 0.000 1.076 21 F CA -2.918 54.845 58.000 -0.395 0.000 0.928 21 F CB 1.361 40.083 39.000 -0.464 0.000 1.189 21 F HN -0.139 nan 8.300 nan 0.000 0.465 22 P HA 0.105 nan 4.420 nan 0.000 0.231 22 P C -0.716 176.617 177.300 0.055 0.000 1.756 22 P CA 0.162 63.301 63.100 0.066 0.000 0.990 22 P CB -0.168 31.605 31.700 0.120 0.000 1.973 23 L N 1.362 122.615 121.223 0.050 0.000 2.357 23 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 23 L C 0.588 177.478 176.870 0.033 0.000 1.080 23 L CA -0.562 54.304 54.840 0.043 0.000 0.803 23 L CB 1.451 43.540 42.059 0.050 0.000 1.174 23 L HN -0.058 nan 8.230 nan 0.000 0.443 24 V N 4.818 124.752 119.914 0.032 0.000 2.334 24 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 24 V C -2.014 174.093 176.094 0.021 0.000 1.040 24 V CA -1.518 60.796 62.300 0.023 0.000 0.866 24 V CB 0.936 32.771 31.823 0.021 0.000 1.019 24 V HN 0.660 nan 8.190 nan 0.000 0.468 25 P HA 0.231 nan 4.420 nan 0.000 0.271 25 P C -0.660 176.640 177.300 0.001 0.000 1.220 25 P CA 0.161 63.268 63.100 0.012 0.000 0.768 25 P CB 1.551 33.256 31.700 0.008 0.000 0.848 26 V N 0.156 120.067 119.914 -0.006 0.000 2.823 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 26 V C 1.264 177.338 176.094 -0.033 0.000 1.072 26 V CA -0.473 61.811 62.300 -0.027 0.000 0.937 26 V CB 1.395 33.186 31.823 -0.054 0.000 1.013 26 V HN 0.543 nan 8.190 nan 0.000 0.430 27 S N 1.378 117.055 115.700 -0.038 0.000 2.496 27 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 27 S C 0.511 175.081 174.600 -0.050 0.000 0.996 27 S CA 0.607 58.786 58.200 -0.035 0.000 0.927 27 S CB -0.474 62.709 63.200 -0.029 0.000 0.774 27 S HN 1.186 nan 8.310 nan 0.000 0.524 28 Q N -0.522 119.231 119.800 -0.078 0.000 2.482 28 Q HA 0.643 4.983 4.340 -0.000 0.000 0.286 28 Q C -3.510 172.368 176.000 -0.203 0.000 1.007 28 Q CA -2.507 53.231 55.803 -0.110 0.000 0.801 28 Q CB 0.552 29.238 28.738 -0.087 0.000 1.455 28 Q HN -0.062 nan 8.270 nan 0.000 0.398 29 P HA 0.128 nan 4.420 nan 0.000 0.269 29 P C -2.325 174.732 177.300 -0.404 0.000 1.217 29 P CA -0.537 62.178 63.100 -0.642 0.000 0.783 29 P CB -0.157 31.143 31.700 -0.666 0.000 0.898 30 P HA 0.018 nan 4.420 nan 0.000 0.273 30 P C 0.618 177.840 177.300 -0.131 0.000 1.250 30 P CA -0.073 62.914 63.100 -0.188 0.000 0.793 30 P CB 0.875 32.504 31.700 -0.119 0.000 1.011 31 E N -0.150 120.007 120.200 -0.070 0.000 2.106 31 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 31 E C 0.163 176.751 176.600 -0.021 0.000 0.984 31 E CA 1.109 57.483 56.400 -0.043 0.000 0.806 31 E CB 0.292 29.976 29.700 -0.027 0.000 0.750 31 E HN 0.463 nan 8.360 nan 0.000 0.458 32 Q N -1.972 117.824 119.800 -0.007 0.000 2.534 32 Q HA 0.520 4.860 4.340 -0.000 0.000 0.290 32 Q C -0.471 175.555 176.000 0.043 0.000 0.991 32 Q CA -0.496 55.318 55.803 0.020 0.000 0.783 32 Q CB 2.327 31.075 28.738 0.016 0.000 1.470 32 Q HN 0.292 nan 8.270 nan 0.000 0.406 33 G N 0.867 109.704 108.800 0.061 0.000 2.660 33 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 33 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 33 G C -0.392 174.590 174.900 0.136 0.000 1.345 33 G CA -0.327 44.819 45.100 0.076 0.000 0.877 33 G HN 1.026 nan 8.290 nan 0.000 0.549 34 S N -0.593 115.181 115.700 0.124 0.000 2.707 34 S HA 0.949 5.419 4.470 -0.000 0.000 0.276 34 S C -0.339 174.421 174.600 0.267 0.000 1.179 34 S CA 0.629 58.909 58.200 0.133 0.000 0.992 34 S CB 1.943 65.159 63.200 0.027 0.000 1.030 34 S HN 2.354 nan 8.310 nan 0.000 0.554 35 Y N -2.532 117.764 120.300 -0.008 0.000 2.687 35 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 35 Y C -2.013 173.877 175.900 -0.017 0.000 1.189 35 Y CA -1.547 56.549 58.100 -0.007 0.000 1.097 35 Y CB 0.158 38.614 38.460 -0.007 0.000 1.342 35 Y HN 0.659 nan 8.280 nan 0.000 0.461 36 L N 2.851 124.099 121.223 0.041 0.000 2.357 36 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 36 L C -0.913 175.962 176.870 0.009 0.000 1.080 36 L CA -1.094 53.710 54.840 -0.060 0.000 0.803 36 L CB 1.543 43.592 42.059 -0.017 0.000 1.174 36 L HN 0.683 nan 8.230 nan 0.000 0.443 37 L N 2.738 123.918 121.223 -0.072 0.000 2.376 37 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 37 L C -0.556 176.303 176.870 -0.019 0.000 0.987 37 L CA -0.241 54.596 54.840 -0.004 0.000 0.828 37 L CB 1.592 43.620 42.059 -0.053 0.000 1.249 37 L HN 0.591 nan 8.230 nan 0.000 0.409 38 A N 4.663 127.484 122.820 0.002 0.000 2.273 38 A HA 0.686 5.006 4.320 -0.000 0.000 0.320 38 A C -0.520 177.044 177.584 -0.033 0.000 1.358 38 A CA -0.386 51.645 52.037 -0.010 0.000 0.910 38 A CB 0.267 19.269 19.000 0.004 0.000 1.159 38 A HN 0.763 nan 8.150 nan 0.000 0.526 39 E N 2.540 122.710 120.200 -0.050 0.000 2.272 39 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 39 E C -0.079 176.476 176.600 -0.075 0.000 0.877 39 E CA -0.613 55.703 56.400 -0.140 0.000 0.755 39 E CB 0.892 30.490 29.700 -0.170 0.000 1.192 39 E HN 0.823 nan 8.360 nan 0.000 0.422 40 H N 2.403 121.473 119.070 -0.001 0.000 1.452 40 H HA -0.263 4.293 4.556 -0.000 0.000 0.090 40 H C -0.192 175.134 175.328 -0.002 0.000 0.692 40 H CA 1.684 57.731 56.048 -0.002 0.000 1.901 40 H CB -0.894 28.864 29.762 -0.006 0.000 2.257 40 H HN 0.711 nan 8.280 nan 0.000 0.961 41 D N 1.695 122.194 120.400 0.165 0.000 2.755 41 D HA 0.270 4.910 4.640 -0.000 0.000 0.257 41 D C -0.375 175.955 176.300 0.050 0.000 1.291 41 D CA 0.754 54.800 54.000 0.076 0.000 0.836 41 D CB 0.091 40.922 40.800 0.051 0.000 1.059 41 D HN 0.639 nan 8.370 nan 0.000 0.486 42 T N -2.928 111.655 114.554 0.048 0.000 2.916 42 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 42 T C -0.830 173.868 174.700 -0.004 0.000 1.119 42 T CA -0.791 61.318 62.100 0.015 0.000 1.008 42 T CB 1.614 70.487 68.868 0.009 0.000 1.129 42 T HN -0.222 nan 8.240 nan 0.000 0.480 43 V N 3.160 123.060 119.914 -0.023 0.000 2.417 43 V HA 0.798 4.918 4.120 -0.000 0.000 0.291 43 V C 0.187 176.240 176.094 -0.069 0.000 1.024 43 V CA -0.532 61.745 62.300 -0.039 0.000 0.861 43 V CB 1.366 33.168 31.823 -0.036 0.000 0.985 43 V HN 1.279 nan 8.190 nan 0.000 0.436 44 S N 4.836 120.483 115.700 -0.088 0.000 2.632 44 S HA 0.855 5.325 4.470 -0.000 0.000 0.289 44 S C -1.167 173.337 174.600 -0.159 0.000 1.115 44 S CA -0.835 57.295 58.200 -0.117 0.000 0.889 44 S CB 2.149 65.285 63.200 -0.107 0.000 1.116 44 S HN 0.523 nan 8.310 nan 0.000 0.486 45 L N 1.306 122.425 121.223 -0.172 0.000 2.307 45 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 45 L C -0.275 176.438 176.870 -0.262 0.000 1.023 45 L CA -0.253 54.461 54.840 -0.211 0.000 0.810 45 L CB 1.121 43.084 42.059 -0.160 0.000 1.231 45 L HN 0.851 nan 8.230 nan 0.000 0.423 46 R N 3.712 123.962 120.500 -0.417 0.000 2.888 46 R HA 0.717 5.057 4.340 -0.000 0.000 0.266 46 R C -1.756 174.366 176.300 -0.297 0.000 1.020 46 R CA -1.179 54.665 56.100 -0.427 0.000 0.963 46 R CB 2.082 31.969 30.300 -0.689 0.000 1.197 46 R HN 0.489 nan 8.270 nan 0.000 0.481 47 L N 1.244 122.392 121.223 -0.124 0.000 2.376 47 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 47 L C -0.868 176.055 176.870 0.088 0.000 0.987 47 L CA -0.660 54.182 54.840 0.004 0.000 0.828 47 L CB 2.041 44.094 42.059 -0.010 0.000 1.249 47 L HN 0.335 nan 8.230 nan 0.000 0.409 48 V N 6.342 126.367 119.914 0.185 0.000 2.584 48 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 48 V C 1.468 177.612 176.094 0.082 0.000 1.035 48 V CA 1.603 64.005 62.300 0.170 0.000 1.172 48 V CB 0.126 32.020 31.823 0.118 0.000 0.896 48 V HN 1.143 nan 8.190 nan 0.000 0.486 49 G N 3.786 112.627 108.800 0.068 0.000 2.234 49 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.235 49 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.235 49 G C 0.028 174.944 174.900 0.026 0.000 0.997 49 G CA -0.056 45.067 45.100 0.038 0.000 0.623 49 G HN 0.610 nan 8.290 nan 0.000 0.514 50 E N 0.048 120.263 120.200 0.025 0.000 2.191 50 E HA 0.625 4.975 4.350 -0.000 0.000 0.274 50 E C 0.571 177.172 176.600 0.001 0.000 0.948 50 E CA -0.806 55.598 56.400 0.007 0.000 0.802 50 E CB 1.548 31.245 29.700 -0.005 0.000 1.137 50 E HN 0.099 nan 8.360 nan 0.000 0.397 51 K N 0.219 120.616 120.400 -0.005 0.000 2.305 51 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 51 K C 0.908 177.494 176.600 -0.022 0.000 1.047 51 K CA 0.231 56.513 56.287 -0.008 0.000 0.976 51 K CB -0.098 32.399 32.500 -0.005 0.000 0.765 51 K HN 0.528 nan 8.250 nan 0.000 0.474 52 S N 1.120 116.802 115.700 -0.030 0.000 2.617 52 S HA 0.241 4.711 4.470 -0.000 0.000 0.255 52 S C 0.055 174.617 174.600 -0.064 0.000 1.318 52 S CA -0.662 57.512 58.200 -0.043 0.000 0.978 52 S CB 0.411 63.586 63.200 -0.042 0.000 0.961 52 S HN 0.409 nan 8.310 nan 0.000 0.582 53 N N -2.296 116.360 118.700 -0.073 0.000 2.504 53 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 53 N C -1.991 173.460 175.510 -0.098 0.000 1.184 53 N CA -0.992 51.998 53.050 -0.099 0.000 0.875 53 N CB 1.315 39.743 38.487 -0.098 0.000 1.630 53 N HN 0.443 nan 8.380 nan 0.000 0.486 54 V N 1.999 121.844 119.914 -0.115 0.000 2.394 54 V HA 0.592 4.712 4.120 -0.000 0.000 0.282 54 V C -0.050 175.969 176.094 -0.124 0.000 1.031 54 V CA -0.587 61.645 62.300 -0.113 0.000 0.881 54 V CB 0.689 32.444 31.823 -0.114 0.000 0.982 54 V HN 0.817 nan 8.190 nan 0.000 0.451 55 I N 4.138 124.630 120.570 -0.130 0.000 2.802 55 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 55 I C -0.980 175.020 176.117 -0.194 0.000 1.176 55 I CA -0.774 60.439 61.300 -0.145 0.000 1.025 55 I CB 2.501 40.428 38.000 -0.122 0.000 1.243 55 I HN 0.327 nan 8.210 nan 0.000 0.424 56 V N 5.294 125.066 119.914 -0.235 0.000 2.432 56 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 56 V C -0.643 175.178 176.094 -0.454 0.000 1.046 56 V CA 0.032 62.097 62.300 -0.392 0.000 0.945 56 V CB 1.004 32.593 31.823 -0.391 0.000 0.992 56 V HN 0.581 nan 8.190 nan 0.000 0.471 57 D N 3.700 123.772 120.400 -0.547 0.000 2.479 57 D HA 0.332 4.972 4.640 -0.000 0.000 0.246 57 D C 0.105 176.113 176.300 -0.487 0.000 1.336 57 D CA -0.472 53.280 54.000 -0.414 0.000 0.967 57 D CB 1.060 41.725 40.800 -0.226 0.000 1.275 57 D HN 0.320 nan 8.370 nan 0.000 0.577 58 F N 0.769 120.548 119.950 -0.285 0.000 2.780 58 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 58 F C 1.653 177.216 175.800 -0.396 0.000 1.146 58 F CA 0.138 57.808 58.000 -0.550 0.000 1.428 58 F CB 0.322 38.722 39.000 -0.999 0.000 1.115 58 F HN 0.137 nan 8.300 nan 0.000 0.583 74 L N 1.295 122.475 121.223 -0.071 0.000 2.046 74 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 74 L C 1.861 178.503 176.870 -0.380 0.000 1.077 74 L CA 1.712 56.500 54.840 -0.087 0.000 0.747 74 L CB -0.196 41.949 42.059 0.144 0.000 0.896 74 L HN 0.383 nan 8.230 nan 0.000 0.432 75 I N -0.995 119.296 120.570 -0.465 0.000 2.546 75 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 75 I C 2.281 178.096 176.117 -0.504 0.000 1.163 75 I CA 1.076 61.907 61.300 -0.782 0.000 1.457 75 I CB -0.107 37.590 38.000 -0.506 0.000 1.092 75 I HN 0.331 nan 8.210 nan 0.000 0.434 76 A N 1.016 123.620 122.820 -0.361 0.000 1.933 76 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 76 A C 2.268 179.774 177.584 -0.130 0.000 1.175 76 A CA 1.673 53.533 52.037 -0.295 0.000 0.628 76 A CB -0.393 18.326 19.000 -0.470 0.000 0.814 76 A HN 0.425 nan 8.150 nan 0.000 0.444 77 K N -0.267 119.982 120.400 -0.252 0.000 2.062 77 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 77 K C 2.317 178.545 176.600 -0.619 0.000 1.051 77 K CA 0.932 57.012 56.287 -0.345 0.000 0.941 77 K CB -0.329 31.914 32.500 -0.428 0.000 0.719 77 K HN 0.392 nan 8.250 nan 0.000 0.440 78 A N 1.517 123.867 122.820 -0.785 0.000 1.917 78 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 78 A C 2.251 179.727 177.584 -0.179 0.000 1.182 78 A CA 2.034 53.720 52.037 -0.585 0.000 0.633 78 A CB -0.771 17.909 19.000 -0.532 0.000 0.819 78 A HN 0.228 nan 8.150 nan 0.000 0.448 79 V N -3.179 116.623 119.914 -0.186 0.000 3.649 79 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 79 V C 0.667 176.737 176.094 -0.039 0.000 1.281 79 V CA 0.387 62.645 62.300 -0.069 0.000 1.143 79 V CB -1.297 30.467 31.823 -0.099 0.000 0.892 79 V HN 0.659 nan 8.190 nan 0.000 0.441 80 N N 2.581 121.247 118.700 -0.058 0.000 2.688 80 N HA -0.313 4.427 4.740 -0.000 0.000 0.258 80 N C 0.936 176.397 175.510 -0.081 0.000 1.016 80 N CA 1.068 54.084 53.050 -0.057 0.000 0.747 80 N CB -1.268 37.211 38.487 -0.013 0.000 0.895 80 N HN 1.058 nan 8.380 nan 0.000 0.543 81 H N -1.484 117.515 119.070 -0.118 0.000 2.460 81 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 81 H C 1.811 177.097 175.328 -0.070 0.000 1.103 81 H CA 1.954 57.929 56.048 -0.122 0.000 1.292 81 H CB -0.351 29.322 29.762 -0.149 0.000 1.376 81 H HN 0.266 nan 8.280 nan 0.000 0.531 82 T N -0.521 113.592 114.554 -0.735 0.000 2.849 82 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 82 T C 1.922 176.520 174.700 -0.170 0.000 1.066 82 T CA 1.248 63.059 62.100 -0.482 0.000 1.130 82 T CB -0.668 67.970 68.868 -0.384 0.000 0.864 82 T HN 0.678 nan 8.240 nan 0.000 0.481 83 A N -0.208 122.547 122.820 -0.109 0.000 2.251 83 A HA 0.189 4.509 4.320 -0.000 0.000 0.209 83 A C 0.799 178.422 177.584 0.064 0.000 1.187 83 A CA 0.233 52.257 52.037 -0.023 0.000 0.823 83 A CB -0.613 18.373 19.000 -0.024 0.000 0.846 83 A HN 0.748 nan 8.150 nan 0.000 0.486 84 H N -0.097 118.938 119.070 -0.058 0.000 2.506 84 H HA -0.107 4.449 4.556 -0.000 0.000 0.323 84 H C -2.366 172.951 175.328 -0.019 0.000 1.076 84 H CA 0.927 56.959 56.048 -0.026 0.000 1.108 84 H CB -1.031 28.716 29.762 -0.025 0.000 1.569 84 H HN 0.439 nan 8.280 nan 0.000 0.399 85 P HA 0.133 nan 4.420 nan 0.000 0.281 85 P C -0.111 177.183 177.300 -0.010 0.000 1.249 85 P CA -0.297 62.808 63.100 0.008 0.000 0.810 85 P CB 0.926 32.618 31.700 -0.014 0.000 1.008 86 T N -1.056 113.508 114.554 0.016 0.000 2.907 86 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 86 T C 0.153 174.874 174.700 0.035 0.000 1.017 86 T CA -0.499 61.628 62.100 0.044 0.000 1.118 86 T CB 0.345 69.252 68.868 0.064 0.000 0.948 86 T HN 0.194 nan 8.240 nan 0.000 0.531 87 V N 2.680 122.666 119.914 0.120 0.000 2.656 87 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 87 V C -1.085 175.273 176.094 0.440 0.000 1.051 87 V CA -1.065 61.336 62.300 0.169 0.000 0.893 87 V CB 1.755 33.623 31.823 0.075 0.000 0.999 87 V HN 0.913 nan 8.190 nan 0.000 0.426 88 W N 2.351 123.730 121.300 0.131 0.000 2.361 88 W HA 0.458 5.118 4.660 -0.000 0.000 0.314 88 W C -0.131 176.541 176.519 0.255 0.000 1.041 88 W CA -1.222 56.261 57.345 0.229 0.000 1.241 88 W CB 1.215 30.805 29.460 0.217 0.000 1.279 88 W HN 0.538 nan 8.180 nan 0.000 0.436 89 D N 2.546 123.239 120.400 0.488 0.000 2.411 89 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 89 D C 0.916 177.477 176.300 0.435 0.000 1.156 89 D CA 0.022 54.287 54.000 0.442 0.000 0.874 89 D CB 1.257 42.268 40.800 0.352 0.000 1.034 89 D HN 0.410 nan 8.370 nan 0.000 0.502 90 A N 3.015 126.009 122.820 0.291 0.000 2.235 90 A HA 0.040 4.360 4.320 -0.000 0.000 0.208 90 A C 1.125 178.801 177.584 0.154 0.000 1.172 90 A CA 0.803 52.924 52.037 0.141 0.000 0.786 90 A CB -0.120 18.872 19.000 -0.013 0.000 0.804 90 A HN 0.534 nan 8.150 nan 0.000 0.479 91 T N -4.947 109.720 114.554 0.189 0.000 3.866 91 T HA 0.568 4.918 4.350 -0.000 0.000 0.241 91 T C 0.956 175.771 174.700 0.190 0.000 1.017 91 T CA 0.376 62.566 62.100 0.150 0.000 1.300 91 T CB 0.154 69.068 68.868 0.077 0.000 0.968 91 T HN 0.413 nan 8.240 nan 0.000 0.595 92 A N 1.716 124.672 122.820 0.226 0.000 1.927 92 A HA 0.336 4.656 4.320 -0.000 0.000 0.220 92 A C 2.220 179.909 177.584 0.175 0.000 1.185 92 A CA 2.106 54.272 52.037 0.215 0.000 0.639 92 A CB -1.504 17.618 19.000 0.203 0.000 0.820 92 A HN 1.884 nan 8.150 nan 0.000 0.451 93 G N -1.135 107.750 108.800 0.141 0.000 2.651 93 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.315 93 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.315 93 G C 0.719 175.668 174.900 0.081 0.000 1.258 93 G CA 0.513 45.670 45.100 0.094 0.000 1.002 93 G HN 0.842 nan 8.290 nan 0.000 0.551 94 L N 2.455 123.715 121.223 0.061 0.000 2.627 94 L HA 0.340 4.680 4.340 -0.000 0.000 0.233 94 L C 2.319 179.264 176.870 0.125 0.000 1.144 94 L CA 0.917 55.777 54.840 0.033 0.000 0.892 94 L CB -0.660 41.384 42.059 -0.025 0.000 1.039 94 L HN 1.831 nan 8.230 nan 0.000 0.442 95 G N 0.795 109.718 108.800 0.206 0.000 2.155 95 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 95 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 95 G C 1.176 176.315 174.900 0.399 0.000 0.983 95 G CA 0.799 46.096 45.100 0.328 0.000 0.676 95 G HN 0.457 nan 8.290 nan 0.000 0.528 96 R N 0.121 120.801 120.500 0.300 0.000 2.080 96 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 96 R C 1.885 178.332 176.300 0.245 0.000 1.137 96 R CA 2.144 58.414 56.100 0.284 0.000 0.943 96 R CB -0.292 30.113 30.300 0.175 0.000 0.846 96 R HN 0.360 nan 8.270 nan 0.000 0.431 97 D N -0.319 120.201 120.400 0.200 0.000 2.269 97 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 97 D C 1.886 178.203 176.300 0.029 0.000 0.963 97 D CA 0.829 54.896 54.000 0.111 0.000 0.864 97 D CB 0.048 40.946 40.800 0.163 0.000 0.936 97 D HN 0.186 nan 8.370 nan 0.000 0.505 98 S N 0.139 115.901 115.700 0.104 0.000 2.368 98 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 98 S C 1.661 176.241 174.600 -0.034 0.000 1.029 98 S CA 0.418 58.644 58.200 0.043 0.000 0.988 98 S CB -0.250 63.010 63.200 0.100 0.000 0.838 98 S HN 0.244 nan 8.310 nan 0.000 0.462 99 F N 2.165 122.017 119.950 -0.163 0.000 2.134 99 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 99 F C 2.163 177.859 175.800 -0.175 0.000 1.097 99 F CA 0.933 58.752 58.000 -0.302 0.000 1.264 99 F CB -0.434 38.291 39.000 -0.459 0.000 1.001 99 F HN -0.055 nan 8.300 nan 0.000 0.479 100 V N 0.604 120.537 119.914 0.031 0.000 2.287 100 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 100 V C 2.450 178.430 176.094 -0.189 0.000 1.053 100 V CA 2.070 64.338 62.300 -0.053 0.000 1.027 100 V CB -0.756 31.064 31.823 -0.005 0.000 0.646 100 V HN 0.346 nan 8.190 nan 0.000 0.447 101 L N 0.002 121.103 121.223 -0.204 0.000 2.046 101 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 101 L C 2.685 179.406 176.870 -0.248 0.000 1.077 101 L CA 1.586 56.284 54.840 -0.237 0.000 0.747 101 L CB -0.760 41.158 42.059 -0.236 0.000 0.896 101 L HN 0.364 nan 8.230 nan 0.000 0.432 102 A N -0.877 121.770 122.820 -0.288 0.000 1.969 102 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 102 A C 2.468 179.823 177.584 -0.382 0.000 1.169 102 A CA 1.807 53.646 52.037 -0.330 0.000 0.635 102 A CB -0.483 18.273 19.000 -0.406 0.000 0.810 102 A HN 0.370 nan 8.150 nan 0.000 0.445 103 S N -0.080 115.346 115.700 -0.458 0.000 2.419 103 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 103 S C 1.472 175.927 174.600 -0.242 0.000 1.016 103 S CA 1.083 59.053 58.200 -0.384 0.000 0.974 103 S CB -0.372 62.634 63.200 -0.324 0.000 0.786 103 S HN 0.543 nan 8.310 nan 0.000 0.492 104 L N 0.741 121.822 121.223 -0.236 0.000 2.610 104 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 104 L C 1.684 178.460 176.870 -0.157 0.000 1.149 104 L CA 0.437 55.154 54.840 -0.205 0.000 0.872 104 L CB -0.617 41.293 42.059 -0.247 0.000 0.992 104 L HN 0.506 nan 8.230 nan 0.000 0.447 105 G N -0.246 108.453 108.800 -0.168 0.000 2.141 105 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 105 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 105 G C -0.189 174.589 174.900 -0.203 0.000 0.982 105 G CA -0.406 44.629 45.100 -0.108 0.000 0.662 105 G HN 0.106 nan 8.290 nan 0.000 0.527 106 L N 0.935 121.987 121.223 -0.284 0.000 2.325 106 L HA 0.678 5.018 4.340 -0.000 0.000 0.279 106 L C 1.027 177.813 176.870 -0.140 0.000 1.054 106 L CA -0.148 54.498 54.840 -0.323 0.000 0.804 106 L CB 1.628 43.516 42.059 -0.285 0.000 1.200 106 L HN 0.163 nan 8.230 nan 0.000 0.436 107 T N 3.141 117.666 114.554 -0.048 0.000 2.737 107 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 107 T C -0.390 174.337 174.700 0.045 0.000 0.922 107 T CA -0.350 61.760 62.100 0.016 0.000 1.079 107 T CB -0.151 68.763 68.868 0.077 0.000 0.892 107 T HN 0.284 nan 8.240 nan 0.000 0.514 108 V N 5.671 125.596 119.914 0.019 0.000 2.483 108 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 108 V C 0.489 176.612 176.094 0.049 0.000 1.035 108 V CA -0.771 61.565 62.300 0.061 0.000 0.896 108 V CB 2.084 33.908 31.823 0.003 0.000 0.986 108 V HN 0.945 nan 8.190 nan 0.000 0.447 109 T N 4.274 118.876 114.554 0.081 0.000 2.788 109 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 109 T C 0.003 174.629 174.700 -0.124 0.000 1.009 109 T CA -0.217 61.786 62.100 -0.160 0.000 0.949 109 T CB 1.215 69.784 68.868 -0.498 0.000 0.946 109 T HN 0.893 nan 8.240 nan 0.000 0.453 110 A N 3.716 126.445 122.820 -0.150 0.000 2.274 110 A HA 0.794 5.114 4.320 -0.000 0.000 0.309 110 A C -0.789 176.707 177.584 -0.147 0.000 1.226 110 A CA -0.528 51.507 52.037 -0.003 0.000 0.853 110 A CB 0.128 19.169 19.000 0.068 0.000 1.146 110 A HN 0.708 nan 8.150 nan 0.000 0.518 111 F N 1.049 121.046 119.950 0.078 0.000 2.436 111 F HA 0.623 5.150 4.527 -0.000 0.000 0.340 111 F C 0.387 176.260 175.800 0.122 0.000 1.113 111 F CA -0.351 57.710 58.000 0.100 0.000 1.022 111 F CB 2.173 41.202 39.000 0.048 0.000 1.128 111 F HN 0.616 nan 8.300 nan 0.000 0.466 112 E N 2.021 122.395 120.200 0.290 0.000 2.291 112 E HA 0.208 4.558 4.350 -0.000 0.000 0.276 112 E C -0.220 176.524 176.600 0.240 0.000 0.896 112 E CA -0.490 56.059 56.400 0.248 0.000 0.774 112 E CB 1.477 31.313 29.700 0.227 0.000 1.227 112 E HN 0.663 nan 8.360 nan 0.000 0.413 113 Q N 2.882 122.776 119.800 0.156 0.000 2.376 113 Q HA 0.073 4.413 4.340 -0.000 0.000 0.206 113 Q C -0.035 176.073 176.000 0.179 0.000 0.921 113 Q CA 0.145 55.956 55.803 0.013 0.000 0.911 113 Q CB 0.017 28.745 28.738 -0.017 0.000 1.032 113 Q HN 0.607 nan 8.270 nan 0.000 0.510 114 H N 2.068 121.252 119.070 0.189 0.000 2.767 114 H HA 0.116 4.672 4.556 -0.000 0.000 0.316 114 H C -1.840 173.638 175.328 0.250 0.000 1.059 114 H CA -1.560 54.600 56.048 0.186 0.000 1.461 114 H CB 1.512 31.325 29.762 0.084 0.000 1.475 114 H HN -0.057 nan 8.280 nan 0.000 0.531 115 P HA -0.241 nan 4.420 nan 0.000 0.215 115 P C 0.897 178.121 177.300 -0.126 0.000 1.157 115 P CA 2.191 65.294 63.100 0.005 0.000 0.874 115 P CB 0.152 31.852 31.700 0.001 0.000 0.790 116 A N -0.774 122.163 122.820 0.195 0.000 1.855 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 116 A C 2.339 179.871 177.584 -0.087 0.000 1.191 116 A CA 1.899 53.961 52.037 0.042 0.000 0.613 116 A CB -1.690 17.382 19.000 0.121 0.000 0.829 116 A HN 0.011 nan 8.150 nan 0.000 0.442 117 V N 0.064 119.968 119.914 -0.017 0.000 2.295 117 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 117 V C 3.061 179.089 176.094 -0.110 0.000 1.049 117 V CA 2.019 64.269 62.300 -0.082 0.000 1.024 117 V CB -1.383 30.412 31.823 -0.047 0.000 0.648 117 V HN 0.614 nan 8.190 nan 0.000 0.447 118 A N -1.066 121.681 122.820 -0.122 0.000 1.902 118 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 118 A C 2.425 179.622 177.584 -0.645 0.000 1.181 118 A CA 2.165 54.061 52.037 -0.235 0.000 0.623 118 A CB -1.223 17.719 19.000 -0.097 0.000 0.818 118 A HN 0.606 nan 8.150 nan 0.000 0.443 119 C N -0.544 118.128 119.300 -1.045 0.000 2.429 119 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 119 C C 2.660 177.448 174.990 -0.337 0.000 1.262 119 C CA 1.135 59.563 59.018 -0.984 0.000 1.733 119 C CB -1.583 25.724 27.740 -0.722 0.000 2.010 119 C HN 0.595 nan 8.230 nan 0.000 0.483 120 L N 0.299 121.372 121.223 -0.250 0.000 2.046 120 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 120 L C 2.533 179.343 176.870 -0.099 0.000 1.077 120 L CA 1.172 55.923 54.840 -0.148 0.000 0.747 120 L CB -0.829 41.144 42.059 -0.142 0.000 0.896 120 L HN 0.365 nan 8.230 nan 0.000 0.432 121 L N -0.707 120.472 121.223 -0.073 0.000 2.046 121 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 121 L C 2.724 179.645 176.870 0.086 0.000 1.077 121 L CA 1.906 56.763 54.840 0.028 0.000 0.747 121 L CB -0.712 41.392 42.059 0.075 0.000 0.896 121 L HN 0.163 nan 8.230 nan 0.000 0.432 122 S N -0.866 114.871 115.700 0.062 0.000 2.359 122 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 122 S C 1.855 176.521 174.600 0.110 0.000 1.035 122 S CA 1.806 60.087 58.200 0.134 0.000 1.018 122 S CB -0.520 62.836 63.200 0.260 0.000 0.876 122 S HN 0.697 nan 8.310 nan 0.000 0.448 123 D N -0.250 120.186 120.400 0.060 0.000 2.178 123 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 123 D C 1.991 178.316 176.300 0.042 0.000 0.974 123 D CA 1.290 55.315 54.000 0.042 0.000 0.841 123 D CB -0.716 40.087 40.800 0.003 0.000 0.953 123 D HN 0.462 nan 8.370 nan 0.000 0.478 124 G N 0.249 109.065 108.800 0.028 0.000 2.402 124 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 124 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 124 G C 1.728 176.778 174.900 0.250 0.000 1.162 124 G CA 0.554 45.661 45.100 0.012 0.000 0.777 124 G HN 0.328 nan 8.290 nan 0.000 0.539 125 I N 0.082 120.840 120.570 0.314 0.000 2.179 125 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 125 I C 2.822 179.043 176.117 0.173 0.000 1.088 125 I CA 1.165 62.635 61.300 0.285 0.000 1.357 125 I CB -0.251 37.868 38.000 0.197 0.000 1.051 125 I HN 0.115 nan 8.210 nan 0.000 0.409 126 R N 1.231 121.807 120.500 0.126 0.000 2.083 126 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 126 R C 2.456 178.804 176.300 0.081 0.000 1.137 126 R CA 1.676 57.828 56.100 0.087 0.000 0.951 126 R CB -0.146 30.195 30.300 0.068 0.000 0.851 126 R HN 0.257 nan 8.270 nan 0.000 0.434 127 R N -0.400 120.149 120.500 0.081 0.000 2.115 127 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 127 R C 2.266 178.619 176.300 0.088 0.000 1.111 127 R CA 1.080 57.219 56.100 0.064 0.000 0.976 127 R CB -0.172 30.149 30.300 0.035 0.000 0.870 127 R HN 0.289 nan 8.270 nan 0.000 0.445 128 A N 0.972 123.881 122.820 0.148 0.000 1.972 128 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 128 A C 2.060 179.724 177.584 0.134 0.000 1.169 128 A CA 1.052 53.199 52.037 0.184 0.000 0.635 128 A CB -0.395 18.795 19.000 0.317 0.000 0.810 128 A HN 0.192 nan 8.150 nan 0.000 0.446 129 L N -0.800 120.487 121.223 0.107 0.000 2.141 129 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 129 L C 2.243 179.147 176.870 0.058 0.000 1.094 129 L CA 0.759 55.644 54.840 0.074 0.000 0.763 129 L CB -0.385 41.709 42.059 0.060 0.000 0.908 129 L HN 0.362 nan 8.230 nan 0.000 0.437 130 L N -0.640 120.616 121.223 0.055 0.000 2.395 130 L HA -0.072 4.268 4.340 -0.000 0.000 0.218 130 L C 0.766 177.659 176.870 0.039 0.000 1.130 130 L CA 0.089 54.953 54.840 0.040 0.000 0.826 130 L CB -0.403 41.676 42.059 0.034 0.000 0.941 130 L HN 0.258 nan 8.230 nan 0.000 0.451 131 N N -0.085 118.646 118.700 0.052 0.000 2.419 131 N HA 0.149 4.889 4.740 -0.000 0.000 0.264 131 N C -1.873 173.670 175.510 0.054 0.000 1.031 131 N CA -1.753 51.327 53.050 0.050 0.000 0.951 131 N CB 1.549 40.070 38.487 0.057 0.000 1.101 131 N HN -0.264 nan 8.380 nan 0.000 0.488 132 P HA -0.200 nan 4.420 nan 0.000 0.214 132 P C 0.237 177.566 177.300 0.048 0.000 1.163 132 P CA 1.551 64.674 63.100 0.038 0.000 0.889 132 P CB 0.023 31.739 31.700 0.027 0.000 0.790 133 E N -0.827 119.405 120.200 0.054 0.000 2.515 133 E HA -0.063 4.287 4.350 -0.000 0.000 0.201 133 E C 0.619 177.286 176.600 0.112 0.000 1.071 133 E CA 1.367 57.808 56.400 0.067 0.000 0.880 133 E CB -0.898 28.837 29.700 0.059 0.000 0.828 133 E HN 0.328 nan 8.360 nan 0.000 0.540 134 T N -4.177 110.455 114.554 0.129 0.000 3.046 134 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 134 T C 1.631 176.426 174.700 0.159 0.000 0.920 134 T CA -0.352 61.882 62.100 0.222 0.000 0.874 134 T CB 0.334 69.365 68.868 0.272 0.000 1.214 134 T HN -0.044 nan 8.240 nan 0.000 0.536 135 Q N 2.164 122.021 119.800 0.095 0.000 2.077 135 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 135 Q C 1.733 177.750 176.000 0.028 0.000 0.989 135 Q CA 2.663 58.503 55.803 0.061 0.000 0.853 135 Q CB -0.663 28.101 28.738 0.043 0.000 0.907 135 Q HN 0.639 nan 8.270 nan 0.000 0.418 136 D N -1.063 119.343 120.400 0.010 0.000 2.092 136 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 136 D C 1.676 177.932 176.300 -0.074 0.000 0.994 136 D CA 2.373 56.358 54.000 -0.024 0.000 0.828 136 D CB -0.058 40.727 40.800 -0.025 0.000 0.963 136 D HN 0.287 nan 8.370 nan 0.000 0.450 137 T N -0.456 114.020 114.554 -0.129 0.000 2.777 137 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 137 T C 1.962 176.499 174.700 -0.272 0.000 1.040 137 T CA 1.421 63.329 62.100 -0.319 0.000 1.141 137 T CB -0.567 67.885 68.868 -0.693 0.000 0.868 137 T HN 0.279 nan 8.240 nan 0.000 0.444 138 A N 1.466 124.232 122.820 -0.090 0.000 1.972 138 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 138 A C 2.553 180.119 177.584 -0.030 0.000 1.169 138 A CA 1.680 53.709 52.037 -0.015 0.000 0.635 138 A CB -0.942 18.121 19.000 0.105 0.000 0.810 138 A HN 0.507 nan 8.150 nan 0.000 0.446 139 A N -0.692 122.111 122.820 -0.028 0.000 2.121 139 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 139 A C 2.009 179.574 177.584 -0.031 0.000 1.154 139 A CA 1.043 53.070 52.037 -0.018 0.000 0.679 139 A CB -0.327 18.667 19.000 -0.010 0.000 0.795 139 A HN 0.510 nan 8.150 nan 0.000 0.458 140 R N -0.779 119.681 120.500 -0.067 0.000 2.388 140 R HA 0.339 4.679 4.340 -0.000 0.000 0.247 140 R C -0.736 175.525 176.300 -0.066 0.000 0.931 140 R CA 0.041 56.103 56.100 -0.063 0.000 1.082 140 R CB 0.116 30.361 30.300 -0.093 0.000 1.135 140 R HN 0.432 nan 8.270 nan 0.000 0.525 141 I N 1.612 122.144 120.570 -0.063 0.000 2.362 141 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 141 I C -0.665 175.438 176.117 -0.023 0.000 0.994 141 I CA -0.731 60.540 61.300 -0.048 0.000 1.158 141 I CB 1.570 39.534 38.000 -0.060 0.000 1.315 141 I HN -0.052 nan 8.210 nan 0.000 0.451 142 N N 6.787 125.466 118.700 -0.036 0.000 2.407 142 N HA 0.382 5.122 4.740 -0.000 0.000 0.277 142 N C -1.097 174.360 175.510 -0.088 0.000 0.995 142 N CA -0.628 52.391 53.050 -0.051 0.000 0.903 142 N CB 2.884 41.331 38.487 -0.067 0.000 1.218 142 N HN 0.346 nan 8.380 nan 0.000 0.487 143 L N 2.393 123.589 121.223 -0.044 0.000 2.292 143 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 143 L C -0.566 176.259 176.870 -0.074 0.000 1.065 143 L CA -0.223 54.595 54.840 -0.035 0.000 0.806 143 L CB 0.390 42.490 42.059 0.069 0.000 1.175 143 L HN 0.545 nan 8.230 nan 0.000 0.431 144 H N 4.279 123.172 119.070 -0.295 0.000 2.646 144 H HA 0.352 4.908 4.556 -0.000 0.000 0.328 144 H C -1.352 173.955 175.328 -0.035 0.000 0.998 144 H CA -0.552 55.301 56.048 -0.325 0.000 1.225 144 H CB 0.833 30.040 29.762 -0.925 0.000 1.457 144 H HN 0.569 nan 8.280 nan 0.000 0.505 145 F N 5.076 124.891 119.950 -0.226 0.000 2.427 145 F HA 0.533 5.060 4.527 0.000 0.000 0.352 145 F C 0.575 176.391 175.800 0.027 0.000 1.100 145 F CA 1.077 59.085 58.000 0.014 0.000 1.191 145 F CB 0.158 39.242 39.000 0.140 0.000 1.128 145 F HN 0.798 nan 8.300 nan 0.000 0.533 146 G N 4.125 112.597 108.800 -0.546 0.000 2.351 146 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.353 146 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.353 146 G C -1.730 173.118 174.900 -0.087 0.000 1.358 146 G CA -1.140 43.688 45.100 -0.454 0.000 0.995 146 G HN 0.919 nan 8.290 nan 0.000 0.611 147 N N 0.370 119.024 118.700 -0.076 0.000 2.475 147 N HA 0.531 5.271 4.740 -0.000 0.000 0.267 147 N C 1.503 177.026 175.510 0.022 0.000 1.169 147 N CA 1.031 54.074 53.050 -0.011 0.000 0.947 147 N CB 1.468 39.935 38.487 -0.033 0.000 1.061 147 N HN 1.194 nan 8.380 nan 0.000 0.466 148 A N 4.305 127.123 122.820 -0.004 0.000 1.892 148 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 148 A C 2.165 179.643 177.584 -0.178 0.000 1.188 148 A CA 2.014 53.932 52.037 -0.197 0.000 0.631 148 A CB -1.461 17.395 19.000 -0.240 0.000 0.822 148 A HN 0.848 nan 8.150 nan 0.000 0.447 149 A N -0.637 122.129 122.820 -0.090 0.000 2.032 149 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 149 A C 1.902 179.467 177.584 -0.031 0.000 1.165 149 A CA 1.979 53.983 52.037 -0.054 0.000 0.645 149 A CB -0.432 18.553 19.000 -0.024 0.000 0.807 149 A HN 0.708 nan 8.150 nan 0.000 0.453 150 E N -1.019 119.168 120.200 -0.022 0.000 2.127 150 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 150 E C 0.765 177.382 176.600 0.028 0.000 0.964 150 E CA 0.042 56.446 56.400 0.006 0.000 0.832 150 E CB -0.047 29.657 29.700 0.006 0.000 0.790 150 E HN 0.534 nan 8.360 nan 0.000 0.465 154 A N 0.205 123.074 122.820 0.082 0.000 1.930 154 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 154 A C 2.028 179.672 177.584 0.101 0.000 1.175 154 A CA 1.673 53.761 52.037 0.085 0.000 0.627 154 A CB -0.690 18.363 19.000 0.088 0.000 0.815 154 A HN 0.179 nan 8.150 nan 0.000 0.443 155 L N -0.265 121.020 121.223 0.103 0.000 2.156 155 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 155 L C 2.378 179.418 176.870 0.284 0.000 1.095 155 L CA 1.373 56.284 54.840 0.117 0.000 0.770 155 L CB -0.330 41.673 42.059 -0.094 0.000 0.914 155 L HN 0.162 nan 8.230 nan 0.000 0.439 156 V N -0.257 119.857 119.914 0.333 0.000 2.287 156 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 156 V C 2.479 178.656 176.094 0.138 0.000 1.053 156 V CA 1.593 64.037 62.300 0.240 0.000 1.027 156 V CB -0.778 31.123 31.823 0.130 0.000 0.646 156 V HN 0.400 nan 8.190 nan 0.000 0.447 157 K N -0.062 120.404 120.400 0.110 0.000 2.442 157 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 157 K C 1.874 178.522 176.600 0.079 0.000 1.044 157 K CA 1.240 57.573 56.287 0.077 0.000 0.948 157 K CB -0.557 31.981 32.500 0.064 0.000 0.762 157 K HN 0.554 nan 8.250 nan 0.000 0.472 158 T N 1.561 116.176 114.554 0.103 0.000 3.246 158 T HA -0.066 4.284 4.350 -0.000 0.000 0.231 158 T C 1.722 176.483 174.700 0.101 0.000 0.986 158 T CA 0.658 62.814 62.100 0.094 0.000 1.340 158 T CB -0.031 68.894 68.868 0.095 0.000 1.063 158 T HN 0.359 nan 8.240 nan 0.000 0.427 159 Q N 0.938 120.824 119.800 0.143 0.000 2.319 159 Q HA 0.487 4.827 4.340 -0.000 0.000 0.202 159 Q C 0.865 176.953 176.000 0.146 0.000 0.896 159 Q CA 0.045 55.936 55.803 0.147 0.000 0.942 159 Q CB 0.367 29.214 28.738 0.182 0.000 1.083 159 Q HN 0.499 nan 8.270 nan 0.000 0.510 160 G N 1.407 110.289 108.800 0.137 0.000 2.707 160 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 160 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 160 G C -1.253 173.650 174.900 0.004 0.000 1.315 160 G CA -0.799 44.340 45.100 0.066 0.000 0.832 160 G HN 0.169 nan 8.290 nan 0.000 0.573 161 K N 1.606 121.943 120.400 -0.106 0.000 2.382 161 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 161 K C -1.732 174.620 176.600 -0.414 0.000 1.009 161 K CA -0.647 55.462 56.287 -0.297 0.000 0.970 161 K CB 0.965 33.337 32.500 -0.214 0.000 0.934 161 K HN 0.438 nan 8.250 nan 0.000 0.479 162 P HA 0.111 nan 4.420 nan 0.000 0.281 162 P C -0.480 176.578 177.300 -0.403 0.000 1.264 162 P CA -0.410 62.244 63.100 -0.743 0.000 0.824 162 P CB 0.961 31.673 31.700 -1.647 0.000 1.092 163 D N 0.063 120.322 120.400 -0.234 0.000 2.123 163 D HA 0.071 4.711 4.640 -0.000 0.000 0.200 163 D C 0.748 176.979 176.300 -0.116 0.000 0.976 163 D CA 1.477 55.398 54.000 -0.132 0.000 0.831 163 D CB 0.326 41.088 40.800 -0.063 0.000 0.974 163 D HN 0.359 nan 8.370 nan 0.000 0.469 164 I N 0.510 121.015 120.570 -0.109 0.000 2.686 164 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 164 I C -0.859 175.257 176.117 -0.002 0.000 1.114 164 I CA -0.852 60.426 61.300 -0.037 0.000 1.038 164 I CB 3.277 41.291 38.000 0.025 0.000 1.238 164 I HN -0.402 nan 8.210 nan 0.000 0.420 165 V N 5.147 125.082 119.914 0.035 0.000 2.409 165 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 165 V C -1.036 175.166 176.094 0.179 0.000 1.020 165 V CA -0.640 61.724 62.300 0.108 0.000 0.848 165 V CB 1.596 33.429 31.823 0.016 0.000 0.990 165 V HN 0.486 nan 8.190 nan 0.000 0.430 166 Y N 6.191 126.560 120.300 0.115 0.000 2.342 166 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 166 Y C -0.682 175.289 175.900 0.118 0.000 1.067 166 Y CA -0.874 57.299 58.100 0.121 0.000 1.128 166 Y CB 1.297 39.838 38.460 0.134 0.000 1.200 166 Y HN 0.503 nan 8.280 nan 0.000 0.464 167 L N 5.509 126.444 121.223 -0.479 0.000 2.408 167 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 167 L C -1.374 175.201 176.870 -0.492 0.000 0.986 167 L CA -0.803 53.830 54.840 -0.345 0.000 0.820 167 L CB 2.135 44.089 42.059 -0.175 0.000 1.303 167 L HN 0.608 nan 8.230 nan 0.000 0.411 168 D N 3.017 123.258 120.400 -0.266 0.000 2.978 168 D HA 0.246 4.886 4.640 -0.000 0.000 0.268 168 D C -2.195 174.075 176.300 -0.051 0.000 1.252 168 D CA -0.735 53.169 54.000 -0.161 0.000 0.771 168 D CB 1.074 41.823 40.800 -0.084 0.000 1.361 168 D HN 0.223 nan 8.370 nan 0.000 0.558 186 Y N 0.558 120.881 120.300 0.039 0.000 2.128 186 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 186 Y C 1.967 177.897 175.900 0.051 0.000 1.154 186 Y CA 2.416 60.543 58.100 0.045 0.000 1.149 186 Y CB -0.587 37.898 38.460 0.042 0.000 0.976 186 Y HN 0.436 nan 8.280 nan 0.000 0.505 187 F N -0.052 119.817 119.950 -0.136 0.000 2.126 187 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 187 F C 2.474 178.164 175.800 -0.183 0.000 1.096 187 F CA 2.055 59.918 58.000 -0.229 0.000 1.255 187 F CB -0.407 38.459 39.000 -0.222 0.000 0.997 187 F HN 0.139 nan 8.300 nan 0.000 0.479 188 H N 0.025 119.062 119.070 -0.056 0.000 2.387 188 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 188 H C 2.372 177.582 175.328 -0.198 0.000 1.099 188 H CA 1.719 57.684 56.048 -0.140 0.000 1.315 188 H CB -0.678 29.082 29.762 -0.003 0.000 1.380 188 H HN 0.336 nan 8.280 nan 0.000 0.513 189 R N 0.404 120.877 120.500 -0.044 0.000 2.115 189 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 189 R C 1.786 177.964 176.300 -0.204 0.000 1.111 189 R CA 0.658 56.701 56.100 -0.095 0.000 0.976 189 R CB 0.045 30.312 30.300 -0.055 0.000 0.870 189 R HN 0.079 nan 8.270 nan 0.000 0.445 190 L N -0.005 121.011 121.223 -0.346 0.000 2.156 190 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 190 L C 2.021 178.703 176.870 -0.314 0.000 1.095 190 L CA 1.205 55.833 54.840 -0.354 0.000 0.770 190 L CB 0.029 41.824 42.059 -0.440 0.000 0.914 190 L HN 0.210 nan 8.230 nan 0.000 0.439 191 V N -5.314 114.354 119.914 -0.411 0.000 3.502 191 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 191 V C 1.134 177.090 176.094 -0.231 0.000 1.461 191 V CA 0.255 62.349 62.300 -0.342 0.000 1.029 191 V CB -0.412 31.115 31.823 -0.493 0.000 0.843 191 V HN 0.147 nan 8.190 nan 0.000 0.438 192 G N 0.666 109.349 108.800 -0.195 0.000 2.504 192 G HA2 0.275 4.235 3.960 -0.000 0.000 0.257 192 G HA3 0.275 4.235 3.960 -0.000 0.000 0.257 192 G C 0.505 175.358 174.900 -0.077 0.000 1.451 192 G CA 0.326 45.363 45.100 -0.105 0.000 1.059 192 G HN 0.368 nan 8.290 nan 0.000 0.550 193 E N -0.286 119.881 120.200 -0.055 0.000 2.160 193 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 193 E C 2.750 179.324 176.600 -0.043 0.000 0.991 193 E CA 0.959 57.333 56.400 -0.043 0.000 0.810 193 E CB -0.181 29.498 29.700 -0.035 0.000 0.742 193 E HN 0.402 nan 8.360 nan 0.000 0.466 194 A N 1.339 124.132 122.820 -0.045 0.000 1.892 194 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 194 A C 2.199 179.753 177.584 -0.051 0.000 1.188 194 A CA 1.949 53.962 52.037 -0.040 0.000 0.631 194 A CB -0.501 18.476 19.000 -0.037 0.000 0.822 194 A HN 0.150 nan 8.150 nan 0.000 0.447 195 Q N 0.106 119.863 119.800 -0.071 0.000 2.119 195 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 195 Q C 1.377 177.342 176.000 -0.058 0.000 0.972 195 Q CA 1.954 57.713 55.803 -0.075 0.000 0.847 195 Q CB -0.370 28.307 28.738 -0.102 0.000 0.903 195 Q HN 0.633 nan 8.270 nan 0.000 0.433 196 D N 0.215 120.583 120.400 -0.053 0.000 2.182 196 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 196 D C 1.526 177.804 176.300 -0.037 0.000 0.986 196 D CA 1.163 55.139 54.000 -0.040 0.000 0.847 196 D CB 0.038 40.817 40.800 -0.034 0.000 0.942 196 D HN 0.513 nan 8.370 nan 0.000 0.467 197 E N 0.234 120.411 120.200 -0.039 0.000 2.072 197 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 197 E C 2.343 178.915 176.600 -0.047 0.000 0.985 197 E CA 0.512 56.886 56.400 -0.043 0.000 0.801 197 E CB 0.150 29.828 29.700 -0.036 0.000 0.750 197 E HN 0.061 nan 8.360 nan 0.000 0.452 198 V N 0.967 120.858 119.914 -0.039 0.000 2.287 198 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 198 V C 2.348 178.441 176.094 -0.002 0.000 1.053 198 V CA 1.423 63.706 62.300 -0.029 0.000 1.027 198 V CB -0.396 31.405 31.823 -0.037 0.000 0.646 198 V HN 0.139 nan 8.190 nan 0.000 0.447 199 V N -0.385 119.524 119.914 -0.008 0.000 2.343 199 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 199 V C 2.345 178.459 176.094 0.034 0.000 1.051 199 V CA 1.944 64.259 62.300 0.025 0.000 1.036 199 V CB -0.622 31.201 31.823 -0.001 0.000 0.654 199 V HN 0.499 nan 8.190 nan 0.000 0.451 200 L N -0.155 121.059 121.223 -0.015 0.000 1.994 200 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 200 L C 2.216 179.042 176.870 -0.073 0.000 1.071 200 L CA 1.980 56.794 54.840 -0.044 0.000 0.745 200 L CB -0.777 41.248 42.059 -0.057 0.000 0.892 200 L HN 0.283 nan 8.230 nan 0.000 0.431 201 L N -0.879 120.284 121.223 -0.101 0.000 2.046 201 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 201 L C 2.574 179.355 176.870 -0.148 0.000 1.077 201 L CA 2.256 56.978 54.840 -0.197 0.000 0.747 201 L CB -0.989 40.898 42.059 -0.288 0.000 0.896 201 L HN 0.603 nan 8.230 nan 0.000 0.432 202 H N -1.102 117.913 119.070 -0.091 0.000 2.290 202 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 202 H C 1.976 177.332 175.328 0.045 0.000 1.087 202 H CA 2.495 58.566 56.048 0.038 0.000 1.291 202 H CB -0.373 29.435 29.762 0.076 0.000 1.369 202 H HN 0.350 nan 8.280 nan 0.000 0.492 203 T N 0.366 114.877 114.554 -0.073 0.000 2.746 203 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 203 T C 2.232 176.844 174.700 -0.147 0.000 1.039 203 T CA 1.333 63.364 62.100 -0.116 0.000 1.142 203 T CB -0.723 68.125 68.868 -0.032 0.000 0.866 203 T HN 0.561 nan 8.240 nan 0.000 0.444 204 A N 1.856 124.587 122.820 -0.148 0.000 1.902 204 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 204 A C 2.339 179.801 177.584 -0.203 0.000 1.181 204 A CA 1.262 53.209 52.037 -0.151 0.000 0.623 204 A CB -0.472 18.441 19.000 -0.145 0.000 0.818 204 A HN 0.410 nan 8.150 nan 0.000 0.443 205 R N -0.551 119.768 120.500 -0.302 0.000 2.237 205 R HA -0.066 4.273 4.340 -0.000 0.000 0.219 205 R C 1.761 177.875 176.300 -0.311 0.000 1.080 205 R CA 1.243 57.081 56.100 -0.436 0.000 0.995 205 R CB -0.136 29.645 30.300 -0.865 0.000 0.875 205 R HN 0.676 nan 8.270 nan 0.000 0.462 206 Q N -1.164 118.526 119.800 -0.184 0.000 2.356 206 Q HA 0.068 4.408 4.340 -0.000 0.000 0.205 206 Q C 0.943 176.891 176.000 -0.086 0.000 0.901 206 Q CA 0.707 56.475 55.803 -0.058 0.000 0.938 206 Q CB 0.985 29.671 28.738 -0.088 0.000 1.081 206 Q HN 0.210 nan 8.270 nan 0.000 0.517 207 T N 0.273 114.750 114.554 -0.128 0.000 3.045 207 T HA 0.193 4.543 4.350 -0.000 0.000 0.239 207 T C 0.760 175.321 174.700 -0.231 0.000 1.008 207 T CA 0.334 62.340 62.100 -0.156 0.000 1.143 207 T CB 0.136 68.926 68.868 -0.129 0.000 0.894 207 T HN 0.211 nan 8.240 nan 0.000 0.451 208 A N 1.602 124.297 122.820 -0.208 0.000 2.462 208 A HA 0.293 4.613 4.320 -0.000 0.000 0.243 208 A C 1.076 178.565 177.584 -0.158 0.000 1.076 208 A CA -0.026 51.886 52.037 -0.207 0.000 0.773 208 A CB 0.333 19.246 19.000 -0.145 0.000 1.010 208 A HN 0.324 nan 8.150 nan 0.000 0.493 209 K N 0.478 120.787 120.400 -0.152 0.000 2.323 209 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 209 K C 1.108 177.670 176.600 -0.063 0.000 1.043 209 K CA 0.903 57.130 56.287 -0.101 0.000 0.997 209 K CB 0.195 32.634 32.500 -0.101 0.000 0.807 209 K HN 0.717 nan 8.250 nan 0.000 0.497 210 K N -0.421 119.944 120.400 -0.058 0.000 2.410 210 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 210 K C 0.288 176.889 176.600 0.001 0.000 1.268 210 K CA 0.208 56.484 56.287 -0.018 0.000 0.896 210 K CB 1.024 33.520 32.500 -0.007 0.000 1.401 210 K HN -0.129 nan 8.250 nan 0.000 0.479 211 R N 0.498 120.993 120.500 -0.007 0.000 2.710 211 R HA 0.438 4.778 4.340 -0.000 0.000 0.270 211 R C -1.555 174.748 176.300 0.006 0.000 1.021 211 R CA -0.706 55.401 56.100 0.011 0.000 0.889 211 R CB 2.502 32.838 30.300 0.060 0.000 1.243 211 R HN -0.188 nan 8.270 nan 0.000 0.464 212 V N 2.304 122.230 119.914 0.020 0.000 2.407 212 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 212 V C -0.574 175.590 176.094 0.117 0.000 1.018 212 V CA -0.718 61.605 62.300 0.038 0.000 0.842 212 V CB 1.890 33.697 31.823 -0.027 0.000 0.996 212 V HN 0.442 nan 8.190 nan 0.000 0.426 213 V N 6.095 126.099 119.914 0.149 0.000 2.398 213 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 213 V C -0.237 175.942 176.094 0.142 0.000 1.026 213 V CA -0.558 61.874 62.300 0.221 0.000 0.868 213 V CB 1.926 33.952 31.823 0.337 0.000 0.982 213 V HN 0.586 nan 8.190 nan 0.000 0.443 214 V N 4.873 124.890 119.914 0.171 0.000 2.409 214 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 214 V C 0.106 176.214 176.094 0.024 0.000 1.020 214 V CA -0.980 61.343 62.300 0.039 0.000 0.848 214 V CB 1.571 33.460 31.823 0.109 0.000 0.990 214 V HN 0.844 nan 8.190 nan 0.000 0.430 215 K N 5.179 125.500 120.400 -0.132 0.000 2.298 215 K HA 0.519 4.839 4.320 -0.000 0.000 0.280 215 K C -0.457 175.999 176.600 -0.239 0.000 1.032 215 K CA -0.460 55.630 56.287 -0.329 0.000 0.958 215 K CB 0.552 32.922 32.500 -0.218 0.000 0.978 215 K HN 0.619 nan 8.250 nan 0.000 0.472 216 R N 3.464 123.789 120.500 -0.291 0.000 2.774 216 R HA 0.371 4.711 4.340 -0.000 0.000 0.272 216 R C -2.668 173.540 176.300 -0.154 0.000 1.000 216 R CA -2.183 53.828 56.100 -0.150 0.000 0.906 216 R CB 1.148 31.406 30.300 -0.070 0.000 1.227 216 R HN 0.536 nan 8.270 nan 0.000 0.468 217 P HA 0.100 nan 4.420 nan 0.000 0.280 217 P C 0.718 177.980 177.300 -0.063 0.000 1.278 217 P CA -0.271 62.786 63.100 -0.071 0.000 0.787 217 P CB 0.619 32.291 31.700 -0.046 0.000 1.163 218 R N 0.061 120.537 120.500 -0.040 0.000 2.113 218 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 218 R C 0.970 177.255 176.300 -0.025 0.000 1.129 218 R CA 1.766 57.852 56.100 -0.023 0.000 0.915 218 R CB -0.858 29.436 30.300 -0.010 0.000 0.837 218 R HN 0.351 nan 8.270 nan 0.000 0.430 219 L N 1.079 122.284 121.223 -0.029 0.000 3.034 219 L HA 0.340 4.680 4.340 -0.000 0.000 0.245 219 L C 0.482 177.320 176.870 -0.054 0.000 1.295 219 L CA -0.663 54.154 54.840 -0.039 0.000 1.068 219 L CB 0.917 42.956 42.059 -0.033 0.000 1.426 219 L HN 0.275 nan 8.230 nan 0.000 0.531 220 G N 0.701 109.470 108.800 -0.052 0.000 2.594 220 G HA2 0.186 4.146 3.960 -0.000 0.000 0.243 220 G HA3 0.186 4.146 3.960 -0.000 0.000 0.243 220 G C 0.134 174.988 174.900 -0.076 0.000 1.229 220 G CA -0.369 44.700 45.100 -0.053 0.000 0.843 220 G HN 0.508 nan 8.290 nan 0.000 0.578 221 E N -0.133 120.028 120.200 -0.065 0.000 2.371 221 E HA 0.141 4.491 4.350 -0.000 0.000 0.257 221 E C -0.620 175.973 176.600 -0.011 0.000 1.134 221 E CA -0.518 55.828 56.400 -0.090 0.000 0.919 221 E CB 0.708 30.383 29.700 -0.043 0.000 1.025 221 E HN 0.641 nan 8.360 nan 0.000 0.438 222 H N 0.085 119.168 119.070 0.022 0.000 2.815 222 H HA 0.076 4.631 4.556 -0.000 0.000 0.350 222 H C -0.159 175.201 175.328 0.054 0.000 1.080 222 H CA -0.885 55.195 56.048 0.053 0.000 1.433 222 H CB 0.739 30.543 29.762 0.069 0.000 1.432 222 H HN 0.314 nan 8.280 nan 0.000 0.592 223 L N 2.659 124.007 121.223 0.208 0.000 2.453 223 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 223 L C 0.780 177.679 176.870 0.047 0.000 1.182 223 L CA 0.890 55.778 54.840 0.081 0.000 0.858 223 L CB 0.025 42.097 42.059 0.022 0.000 1.120 223 L HN 0.950 nan 8.230 nan 0.000 0.474 224 A N 3.484 126.312 122.820 0.013 0.000 2.799 224 A HA -0.127 4.192 4.320 -0.000 0.000 0.274 224 A C 1.561 179.169 177.584 0.039 0.000 1.393 224 A CA 1.493 53.531 52.037 0.002 0.000 0.909 224 A CB -2.533 16.442 19.000 -0.043 0.000 1.012 224 A HN 2.530 nan 8.150 nan 0.000 0.653 225 G N -2.588 106.261 108.800 0.083 0.000 2.203 225 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 225 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 225 G C -0.120 174.856 174.900 0.126 0.000 1.012 225 G CA 0.984 46.151 45.100 0.112 0.000 0.749 225 G HN 1.292 nan 8.290 nan 0.000 0.512 226 Q N -0.474 119.402 119.800 0.126 0.000 2.274 226 Q HA 0.695 5.034 4.340 -0.000 0.000 0.260 226 Q C 0.301 176.330 176.000 0.048 0.000 0.974 226 Q CA 0.030 55.902 55.803 0.115 0.000 0.876 226 Q CB 1.919 30.721 28.738 0.105 0.000 1.297 226 Q HN 0.719 nan 8.270 nan 0.000 0.446 227 A N 4.523 127.311 122.820 -0.053 0.000 2.366 227 A HA 0.544 4.864 4.320 -0.000 0.000 0.272 227 A C -1.901 175.451 177.584 -0.386 0.000 1.135 227 A CA -0.949 50.877 52.037 -0.351 0.000 0.804 227 A CB -0.155 18.762 19.000 -0.138 0.000 1.064 227 A HN 0.434 nan 8.150 nan 0.000 0.499 228 P HA 0.305 nan 4.420 nan 0.000 0.277 228 P C 0.648 177.625 177.300 -0.539 0.000 1.271 228 P CA 0.204 62.648 63.100 -1.093 0.000 0.795 228 P CB 1.161 32.157 31.700 -1.174 0.000 1.101 229 A N -0.020 122.494 122.820 -0.510 0.000 1.930 229 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 229 A C 0.595 178.149 177.584 -0.050 0.000 1.176 229 A CA 1.328 53.239 52.037 -0.210 0.000 0.632 229 A CB -0.841 18.075 19.000 -0.140 0.000 0.819 229 A HN 0.743 nan 8.150 nan 0.000 0.445 230 Y N -3.591 116.572 120.300 -0.228 0.000 2.895 230 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 230 Y C -1.100 174.661 175.900 -0.232 0.000 1.363 230 Y CA -1.059 56.913 58.100 -0.215 0.000 1.085 230 Y CB 0.478 38.806 38.460 -0.219 0.000 1.500 230 Y HN 0.302 nan 8.280 nan 0.000 0.442 231 Q N 0.116 119.896 119.800 -0.034 0.000 2.630 231 Q HA 0.466 4.806 4.340 -0.000 0.000 0.295 231 Q C -2.392 173.493 176.000 -0.191 0.000 0.944 231 Q CA -1.036 54.723 55.803 -0.073 0.000 0.766 231 Q CB 2.789 31.529 28.738 0.003 0.000 1.471 231 Q HN 0.831 nan 8.270 nan 0.000 0.416 232 Y N 0.333 120.763 120.300 0.216 0.000 2.376 232 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 232 Y C -0.416 175.613 175.900 0.215 0.000 0.970 232 Y CA -0.503 57.722 58.100 0.208 0.000 1.248 232 Y CB 2.468 41.060 38.460 0.220 0.000 1.117 232 Y HN 0.481 nan 8.280 nan 0.000 0.476 233 T N 2.963 117.667 114.554 0.249 0.000 2.744 233 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 233 T C 0.670 175.476 174.700 0.176 0.000 0.957 233 T CA -0.481 61.725 62.100 0.177 0.000 1.002 233 T CB 0.983 69.912 68.868 0.101 0.000 0.919 233 T HN 0.887 nan 8.240 nan 0.000 0.468 234 G N 2.017 110.919 108.800 0.170 0.000 2.890 234 G HA2 0.371 4.331 3.960 -0.000 0.000 0.189 234 G HA3 0.371 4.331 3.960 -0.000 0.000 0.189 234 G C 0.983 175.938 174.900 0.092 0.000 1.342 234 G CA -0.685 44.502 45.100 0.145 0.000 1.026 234 G HN 0.654 nan 8.290 nan 0.000 0.579 235 K N -0.889 119.559 120.400 0.080 0.000 1.965 235 K HA -0.042 4.278 4.320 -0.000 0.000 0.214 235 K C 1.688 178.312 176.600 0.040 0.000 1.046 235 K CA 2.054 58.374 56.287 0.054 0.000 0.944 235 K CB -0.453 32.077 32.500 0.050 0.000 0.726 235 K HN 0.402 nan 8.250 nan 0.000 0.441 236 S N -0.335 115.387 115.700 0.036 0.000 2.846 236 S HA 0.149 4.619 4.470 -0.000 0.000 0.249 236 S C -0.095 174.504 174.600 -0.001 0.000 1.028 236 S CA -0.561 57.649 58.200 0.016 0.000 1.043 236 S CB 0.634 63.842 63.200 0.014 0.000 0.990 236 S HN 0.374 nan 8.310 nan 0.000 0.564 237 T N 1.133 115.689 114.554 0.003 0.000 2.896 237 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 237 T C -1.526 173.132 174.700 -0.070 0.000 1.108 237 T CA -0.672 61.387 62.100 -0.067 0.000 1.004 237 T CB 2.132 70.956 68.868 -0.072 0.000 1.159 237 T HN 0.446 nan 8.240 nan 0.000 0.499 238 R N 1.836 122.206 120.500 -0.217 0.000 2.740 238 R HA 0.663 5.003 4.340 -0.000 0.000 0.273 238 R C -1.903 174.197 176.300 -0.333 0.000 0.998 238 R CA -0.697 55.340 56.100 -0.105 0.000 0.900 238 R CB 1.412 31.697 30.300 -0.025 0.000 1.223 238 R HN 0.571 nan 8.270 nan 0.000 0.466 239 F N 1.988 122.032 119.950 0.156 0.000 2.610 239 F HA 0.285 4.811 4.527 -0.000 0.000 0.355 239 F C -0.520 175.355 175.800 0.125 0.000 1.140 239 F CA -0.817 57.284 58.000 0.169 0.000 1.037 239 F CB 1.630 40.774 39.000 0.241 0.000 1.287 239 F HN 0.280 nan 8.300 nan 0.000 0.457 240 D N 2.902 123.399 120.400 0.162 0.000 2.351 240 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 240 D C -0.311 175.938 176.300 -0.085 0.000 1.137 240 D CA 0.195 54.180 54.000 -0.026 0.000 0.879 240 D CB 2.163 42.924 40.800 -0.066 0.000 1.181 240 D HN 0.091 nan 8.370 nan 0.000 0.448 241 V N 3.624 123.317 119.914 -0.369 0.000 2.384 241 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 241 V C -0.608 175.094 176.094 -0.654 0.000 1.020 241 V CA -0.758 61.280 62.300 -0.436 0.000 0.850 241 V CB 0.462 31.873 31.823 -0.687 0.000 0.987 241 V HN 0.353 nan 8.190 nan 0.000 0.436 242 Y N 4.046 124.177 120.300 -0.283 0.000 2.496 242 Y HA 0.681 5.231 4.550 -0.000 0.000 0.331 242 Y C 0.217 175.988 175.900 -0.215 0.000 1.140 242 Y CA -0.896 57.054 58.100 -0.251 0.000 1.166 242 Y CB 1.387 39.718 38.460 -0.216 0.000 1.249 242 Y HN 0.404 nan 8.280 nan 0.000 0.479 243 L N 3.229 124.436 121.223 -0.026 0.000 2.352 243 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 243 L C -2.332 174.481 176.870 -0.096 0.000 1.034 243 L CA -2.171 52.647 54.840 -0.037 0.000 0.806 243 L CB 1.394 43.453 42.059 -0.001 0.000 1.244 243 L HN 0.347 nan 8.230 nan 0.000 0.447 244 P HA -0.011 nan 4.420 nan 0.000 0.270 244 P C -1.132 176.107 177.300 -0.101 0.000 1.223 244 P CA -0.152 62.862 63.100 -0.143 0.000 0.785 244 P CB 0.221 31.877 31.700 -0.073 0.000 0.923 245 Y N 0.611 120.890 120.300 -0.036 0.000 2.610 245 Y HA 0.284 4.834 4.550 -0.000 0.000 0.332 245 Y C 2.006 177.899 175.900 -0.012 0.000 1.201 245 Y CA 1.672 59.760 58.100 -0.020 0.000 1.465 245 Y CB -0.665 37.775 38.460 -0.032 0.000 1.283 245 Y HN 0.754 nan 8.280 nan 0.000 0.563 246 G N 1.379 110.291 108.800 0.186 0.000 2.148 246 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.254 246 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.254 246 G C 0.097 175.035 174.900 0.063 0.000 0.981 246 G CA -0.110 45.049 45.100 0.099 0.000 0.670 246 G HN 1.013 nan 8.290 nan 0.000 0.528 247 A N -0.146 122.708 122.820 0.058 0.000 2.310 247 A HA 0.605 4.925 4.320 -0.000 0.000 0.299 247 A C -0.008 177.599 177.584 0.038 0.000 1.147 247 A CA 0.178 52.237 52.037 0.037 0.000 0.818 247 A CB 0.836 19.851 19.000 0.025 0.000 1.096 247 A HN 0.376 nan 8.150 nan 0.000 0.495 248 D N 1.606 122.025 120.400 0.031 0.000 2.359 248 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 248 D C 1.244 177.562 176.300 0.031 0.000 1.118 248 D CA -0.395 53.622 54.000 0.029 0.000 0.844 248 D CB 1.106 41.919 40.800 0.021 0.000 1.059 248 D HN 0.586 nan 8.370 nan 0.000 0.493 249 K N 2.240 122.662 120.400 0.037 0.000 2.211 249 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 249 K C 1.613 178.227 176.600 0.024 0.000 1.047 249 K CA 1.183 57.498 56.287 0.047 0.000 0.935 249 K CB -0.218 32.316 32.500 0.056 0.000 0.728 249 K HN 0.329 nan 8.250 nan 0.000 0.452 250 G N 1.478 110.286 108.800 0.014 0.000 2.498 250 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 250 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 250 G C 1.391 176.290 174.900 -0.002 0.000 1.119 250 G CA 0.364 45.465 45.100 0.001 0.000 0.766 250 G HN 0.220 nan 8.290 nan 0.000 0.552 251 L N -0.372 120.855 121.223 0.005 0.000 2.418 251 L HA 0.197 4.537 4.340 -0.000 0.000 0.218 251 L C 1.494 178.363 176.870 -0.001 0.000 1.125 251 L CA 0.165 55.006 54.840 0.002 0.000 0.835 251 L CB -0.042 42.021 42.059 0.007 0.000 0.953 251 L HN 0.253 nan 8.230 nan 0.000 0.454 252 E N 0.000 120.201 120.200 0.001 0.000 2.725 252 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 252 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 252 E CB 0.000 29.712 29.700 0.020 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440