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 1dpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF ELARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV EAFT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.044 55.300 -0.427 0.000 0.988 1 M CB 0.000 32.243 32.600 -0.595 0.000 1.302 2 K N 2.594 123.022 120.400 0.047 0.000 2.292 2 K HA 0.623 4.943 4.320 -0.000 0.000 0.270 2 K C -1.240 175.483 176.600 0.206 0.000 1.062 2 K CA -0.382 55.975 56.287 0.118 0.000 0.916 2 K CB 1.124 33.695 32.500 0.119 0.000 1.166 2 K HN 0.388 nan 8.250 nan 0.000 0.458 3 V N 3.227 123.266 119.914 0.208 0.000 2.435 3 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 3 V C -0.079 176.157 176.094 0.237 0.000 1.030 3 V CA -1.018 61.422 62.300 0.234 0.000 0.881 3 V CB 1.378 33.324 31.823 0.204 0.000 0.983 3 V HN 0.856 nan 8.190 nan 0.000 0.445 4 A N 5.071 128.005 122.820 0.191 0.000 2.260 4 A HA 0.664 4.983 4.320 -0.000 0.000 0.312 4 A C -0.388 177.296 177.584 0.167 0.000 1.321 4 A CA -0.363 51.799 52.037 0.209 0.000 0.928 4 A CB 0.458 19.473 19.000 0.025 0.000 1.158 4 A HN 0.659 nan 8.150 nan 0.000 0.542 5 V N 4.279 124.323 119.914 0.216 0.000 2.406 5 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 5 V C -0.563 175.608 176.094 0.128 0.000 1.043 5 V CA -0.242 62.114 62.300 0.094 0.000 0.915 5 V CB 0.991 32.795 31.823 -0.031 0.000 0.988 5 V HN 0.669 nan 8.190 nan 0.000 0.466 6 L N 9.555 130.800 121.223 0.036 0.000 2.356 6 L HA 0.434 4.774 4.340 -0.000 0.000 0.264 6 L C -1.256 175.646 176.870 0.053 0.000 1.029 6 L CA -1.935 52.925 54.840 0.034 0.000 0.897 6 L CB 1.402 43.326 42.059 -0.225 0.000 1.256 6 L HN 0.362 nan 8.230 nan 0.000 0.444 7 P HA -0.061 nan 4.420 nan 0.000 0.218 7 P C 0.933 178.317 177.300 0.139 0.000 1.149 7 P CA 1.400 64.558 63.100 0.098 0.000 0.817 7 P CB 0.650 32.406 31.700 0.094 0.000 0.785 8 G N 0.527 109.448 108.800 0.202 0.000 2.527 8 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.268 8 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.268 8 G C -0.700 174.270 174.900 0.115 0.000 1.175 8 G CA 0.326 45.549 45.100 0.206 0.000 0.962 8 G HN 0.312 nan 8.290 nan 0.000 0.560 9 D N 0.485 120.942 120.400 0.094 0.000 2.654 9 D HA 0.550 5.190 4.640 -0.000 0.000 0.255 9 D C 1.258 177.645 176.300 0.145 0.000 1.101 9 D CA 0.675 54.751 54.000 0.126 0.000 1.116 9 D CB 0.759 41.633 40.800 0.124 0.000 1.348 9 D HN 1.780 nan 8.370 nan 0.000 0.609 10 G N 0.963 109.862 108.800 0.164 0.000 2.634 10 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.309 10 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.309 10 G C 1.074 176.035 174.900 0.101 0.000 1.265 10 G CA 0.796 45.972 45.100 0.126 0.000 0.998 10 G HN 0.712 nan 8.290 nan 0.000 0.551 11 I N 0.488 121.110 120.570 0.086 0.000 3.444 11 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 11 I C 2.263 178.449 176.117 0.114 0.000 1.302 11 I CA 1.320 62.661 61.300 0.069 0.000 1.368 11 I CB -1.073 36.927 38.000 0.000 0.000 1.048 11 I HN 0.636 nan 8.210 nan 0.000 0.487 12 G N 3.053 111.938 108.800 0.142 0.000 2.631 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 12 G C -0.465 174.499 174.900 0.106 0.000 1.214 12 G CA 1.390 46.574 45.100 0.140 0.000 0.785 12 G HN 0.388 nan 8.290 nan 0.000 0.596 13 P HA -0.046 nan 4.420 nan 0.000 0.215 13 P C 1.677 179.017 177.300 0.067 0.000 1.157 13 P CA 1.609 64.755 63.100 0.077 0.000 0.868 13 P CB -0.083 31.666 31.700 0.082 0.000 0.788 14 E N -0.506 119.734 120.200 0.067 0.000 2.049 14 E HA -0.187 4.162 4.350 -0.000 0.000 0.198 14 E C 1.990 178.627 176.600 0.062 0.000 1.007 14 E CA 1.950 58.385 56.400 0.058 0.000 0.809 14 E CB -0.846 28.882 29.700 0.046 0.000 0.749 14 E HN 0.186 nan 8.360 nan 0.000 0.450 15 V N -1.095 118.865 119.914 0.076 0.000 2.591 15 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 15 V C 2.024 178.163 176.094 0.075 0.000 1.053 15 V CA 1.924 64.277 62.300 0.089 0.000 1.068 15 V CB -0.543 31.364 31.823 0.141 0.000 0.689 15 V HN 0.125 nan 8.190 nan 0.000 0.462 16 T N 1.184 115.775 114.554 0.061 0.000 2.821 16 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 16 T C 1.757 176.454 174.700 -0.004 0.000 1.046 16 T CA 1.972 64.087 62.100 0.024 0.000 1.139 16 T CB -0.245 68.632 68.868 0.016 0.000 0.871 16 T HN 0.801 nan 8.240 nan 0.000 0.454 17 E N 2.068 122.279 120.200 0.017 0.000 2.106 17 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 17 E C 2.135 178.751 176.600 0.027 0.000 0.984 17 E CA 1.435 57.844 56.400 0.015 0.000 0.806 17 E CB -0.570 29.154 29.700 0.041 0.000 0.750 17 E HN 0.404 nan 8.360 nan 0.000 0.458 18 A N 0.830 123.679 122.820 0.047 0.000 1.930 18 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 18 A C 2.451 180.070 177.584 0.059 0.000 1.175 18 A CA 1.808 53.886 52.037 0.067 0.000 0.627 18 A CB -0.916 18.142 19.000 0.098 0.000 0.815 18 A HN 0.435 nan 8.150 nan 0.000 0.443 19 A N -0.523 122.322 122.820 0.042 0.000 1.968 19 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 19 A C 2.085 179.666 177.584 -0.005 0.000 1.169 19 A CA 1.208 53.262 52.037 0.028 0.000 0.638 19 A CB -0.465 18.547 19.000 0.021 0.000 0.812 19 A HN 0.446 nan 8.150 nan 0.000 0.446 20 L N -0.504 120.695 121.223 -0.040 0.000 2.156 20 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 20 L C 2.469 179.349 176.870 0.018 0.000 1.095 20 L CA 1.077 55.871 54.840 -0.077 0.000 0.770 20 L CB -0.270 41.669 42.059 -0.200 0.000 0.914 20 L HN 0.272 nan 8.230 nan 0.000 0.439 21 K N -0.286 120.133 120.400 0.033 0.000 2.026 21 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 21 K C 2.085 178.709 176.600 0.039 0.000 1.048 21 K CA 1.210 57.525 56.287 0.048 0.000 0.929 21 K CB -0.463 32.065 32.500 0.047 0.000 0.713 21 K HN 0.161 nan 8.250 nan 0.000 0.439 22 V N 2.214 122.148 119.914 0.034 0.000 2.427 22 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 22 V C 2.420 178.528 176.094 0.023 0.000 1.051 22 V CA 1.332 63.649 62.300 0.028 0.000 1.048 22 V CB -0.357 31.485 31.823 0.032 0.000 0.666 22 V HN 0.256 nan 8.190 nan 0.000 0.456 23 L N -0.666 120.571 121.223 0.022 0.000 2.027 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 23 L C 2.754 179.646 176.870 0.036 0.000 1.074 23 L CA 1.757 56.609 54.840 0.021 0.000 0.745 23 L CB -0.656 41.411 42.059 0.014 0.000 0.898 23 L HN 0.239 nan 8.230 nan 0.000 0.433 24 R N -0.360 120.178 120.500 0.063 0.000 2.127 24 R HA -0.157 4.182 4.340 -0.000 0.000 0.238 24 R C 2.309 178.630 176.300 0.035 0.000 1.134 24 R CA 1.310 57.451 56.100 0.068 0.000 0.975 24 R CB -0.244 30.115 30.300 0.098 0.000 0.865 24 R HN 0.371 nan 8.270 nan 0.000 0.447 25 A N 0.803 123.640 122.820 0.028 0.000 1.897 25 A HA -0.082 4.237 4.320 -0.000 0.000 0.215 25 A C 2.051 179.641 177.584 0.010 0.000 1.181 25 A CA 0.787 52.833 52.037 0.016 0.000 0.620 25 A CB -0.296 18.712 19.000 0.013 0.000 0.821 25 A HN 0.106 nan 8.150 nan 0.000 0.443 26 L N -0.031 121.197 121.223 0.009 0.000 2.017 26 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 26 L C 2.310 179.178 176.870 -0.005 0.000 1.073 26 L CA 2.393 57.234 54.840 0.002 0.000 0.745 26 L CB -1.363 40.696 42.059 -0.001 0.000 0.894 26 L HN 0.427 nan 8.230 nan 0.000 0.432 27 D N -0.107 120.290 120.400 -0.005 0.000 2.182 27 D HA -0.210 4.429 4.640 -0.000 0.000 0.201 27 D C 2.143 178.436 176.300 -0.011 0.000 0.986 27 D CA 1.162 55.154 54.000 -0.013 0.000 0.847 27 D CB 0.235 41.032 40.800 -0.006 0.000 0.942 27 D HN 0.298 nan 8.370 nan 0.000 0.467 28 E N -0.620 119.578 120.200 -0.003 0.000 2.028 28 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 28 E C 2.044 178.641 176.600 -0.006 0.000 0.984 28 E CA 0.762 57.159 56.400 -0.005 0.000 0.800 28 E CB -0.094 29.605 29.700 -0.001 0.000 0.758 28 E HN 0.284 nan 8.360 nan 0.000 0.448 29 A N 1.816 124.634 122.820 -0.004 0.000 1.849 29 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 29 A C 1.865 179.446 177.584 -0.006 0.000 1.202 29 A CA 1.957 53.992 52.037 -0.004 0.000 0.629 29 A CB -0.480 18.521 19.000 0.000 0.000 0.834 29 A HN 0.254 nan 8.150 nan 0.000 0.447 30 E N -1.004 119.191 120.200 -0.008 0.000 2.472 30 E HA 0.259 4.609 4.350 -0.000 0.000 0.196 30 E C 0.908 177.499 176.600 -0.016 0.000 1.033 30 E CA 0.507 56.900 56.400 -0.011 0.000 0.886 30 E CB -0.391 29.302 29.700 -0.011 0.000 0.944 30 E HN 0.976 nan 8.360 nan 0.000 0.492 31 G N 2.718 111.507 108.800 -0.018 0.000 2.392 31 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.290 31 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.290 31 G C 0.431 175.311 174.900 -0.033 0.000 1.032 31 G CA 0.383 45.469 45.100 -0.024 0.000 1.269 31 G HN 0.231 nan 8.290 nan 0.000 0.511 32 L N 0.077 121.272 121.223 -0.046 0.000 2.591 32 L HA 0.483 4.823 4.340 -0.000 0.000 0.228 32 L C 2.025 178.844 176.870 -0.086 0.000 1.133 32 L CA 0.692 55.490 54.840 -0.070 0.000 0.880 32 L CB -0.121 41.882 42.059 -0.092 0.000 1.033 32 L HN 1.384 nan 8.230 nan 0.000 0.450 33 G N 1.059 109.820 108.800 -0.065 0.000 2.298 33 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 33 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 33 G C 0.095 174.948 174.900 -0.078 0.000 1.075 33 G CA -0.085 44.977 45.100 -0.062 0.000 0.960 33 G HN 0.266 nan 8.290 nan 0.000 0.502 34 L N -0.144 121.037 121.223 -0.070 0.000 2.483 34 L HA 0.471 4.810 4.340 -0.000 0.000 0.276 34 L C 0.709 177.566 176.870 -0.022 0.000 1.213 34 L CA 0.861 55.668 54.840 -0.054 0.000 0.843 34 L CB 0.867 42.928 42.059 0.004 0.000 1.107 34 L HN 0.872 nan 8.230 nan 0.000 0.487 35 A N 5.032 127.859 122.820 0.012 0.000 2.442 35 A HA 0.559 4.878 4.320 -0.000 0.000 0.284 35 A C -1.514 176.144 177.584 0.125 0.000 1.058 35 A CA -0.477 51.568 52.037 0.012 0.000 0.738 35 A CB 1.032 20.033 19.000 0.003 0.000 1.242 35 A HN 0.661 nan 8.150 nan 0.000 0.421 36 Y N -0.461 119.856 120.300 0.028 0.000 2.553 36 Y HA 0.861 5.411 4.550 -0.000 0.000 0.347 36 Y C -0.739 175.194 175.900 0.056 0.000 1.019 36 Y CA -1.425 56.711 58.100 0.059 0.000 1.032 36 Y CB 1.433 39.925 38.460 0.053 0.000 1.284 36 Y HN 0.594 nan 8.280 nan 0.000 0.466 37 E N 2.413 122.864 120.200 0.418 0.000 2.260 37 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 37 E C -1.445 175.280 176.600 0.209 0.000 0.887 37 E CA -1.160 55.368 56.400 0.215 0.000 0.777 37 E CB 2.265 32.025 29.700 0.100 0.000 1.205 37 E HN 0.830 nan 8.360 nan 0.000 0.414 38 V N 1.303 121.273 119.914 0.094 0.000 2.614 38 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 38 V C -0.615 175.386 176.094 -0.154 0.000 1.049 38 V CA -0.047 62.298 62.300 0.076 0.000 1.038 38 V CB 0.148 32.021 31.823 0.084 0.000 0.980 38 V HN 0.461 nan 8.190 nan 0.000 0.481 39 F N 4.599 124.591 119.950 0.071 0.000 2.563 39 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 39 F C -2.222 173.621 175.800 0.072 0.000 1.076 39 F CA -2.411 55.619 58.000 0.050 0.000 0.921 39 F CB 2.606 41.622 39.000 0.026 0.000 1.209 39 F HN 0.430 nan 8.300 nan 0.000 0.462 40 P HA 0.208 nan 4.420 nan 0.000 0.276 40 P C -1.139 176.290 177.300 0.214 0.000 1.243 40 P CA 0.164 63.363 63.100 0.164 0.000 0.768 40 P CB 0.919 32.689 31.700 0.116 0.000 0.856 41 F N 2.440 122.411 119.950 0.035 0.000 2.641 41 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 41 F C 0.313 176.080 175.800 -0.055 0.000 1.105 41 F CA 0.863 58.876 58.000 0.022 0.000 0.964 41 F CB 1.810 40.852 39.000 0.070 0.000 1.294 41 F HN 0.766 nan 8.300 nan 0.000 0.442 42 G N 2.930 111.159 108.800 -0.952 0.000 2.488 42 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.237 42 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.237 42 G C 0.838 175.303 174.900 -0.725 0.000 1.209 42 G CA 0.030 44.613 45.100 -0.862 0.000 0.929 42 G HN 1.717 nan 8.290 nan 0.000 0.578 43 G N 0.032 108.235 108.800 -0.995 0.000 2.418 43 G HA2 0.243 4.203 3.960 -0.000 0.000 0.217 43 G HA3 0.243 4.203 3.960 -0.000 0.000 0.217 43 G C 2.216 176.751 174.900 -0.608 0.000 1.158 43 G CA 3.260 47.275 45.100 -1.810 0.000 0.771 43 G HN 1.977 nan 8.290 nan 0.000 0.545 44 A N 1.314 123.998 122.820 -0.227 0.000 1.883 44 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 44 A C 2.835 180.477 177.584 0.096 0.000 1.186 44 A CA 2.537 54.610 52.037 0.061 0.000 0.624 44 A CB -0.909 18.148 19.000 0.095 0.000 0.822 44 A HN 0.884 nan 8.150 nan 0.000 0.444 45 A N -0.401 122.427 122.820 0.013 0.000 1.972 45 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 45 A C 2.122 179.803 177.584 0.163 0.000 1.169 45 A CA 1.493 53.585 52.037 0.092 0.000 0.635 45 A CB -0.570 18.398 19.000 -0.053 0.000 0.810 45 A HN 0.522 nan 8.150 nan 0.000 0.446 46 I N -0.163 120.401 120.570 -0.010 0.000 2.113 46 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 46 I C 1.683 177.907 176.117 0.180 0.000 1.070 46 I CA 1.551 62.876 61.300 0.042 0.000 1.332 46 I CB -0.507 37.422 38.000 -0.118 0.000 1.044 46 I HN 0.184 nan 8.210 nan 0.000 0.402 47 D N 0.689 121.240 120.400 0.251 0.000 2.357 47 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 47 D C 1.568 177.960 176.300 0.154 0.000 0.973 47 D CA 1.317 55.469 54.000 0.254 0.000 0.912 47 D CB 0.026 41.007 40.800 0.301 0.000 0.900 47 D HN 0.444 nan 8.370 nan 0.000 0.501 48 A N -1.796 121.133 122.820 0.182 0.000 2.390 48 A HA 0.255 4.575 4.320 -0.000 0.000 0.225 48 A C 0.887 178.324 177.584 -0.245 0.000 1.232 48 A CA -0.228 51.823 52.037 0.024 0.000 0.964 48 A CB 0.498 19.576 19.000 0.130 0.000 1.064 48 A HN 0.123 nan 8.150 nan 0.000 0.525 49 F N -1.415 118.557 119.950 0.036 0.000 2.915 49 F HA 0.387 4.914 4.527 -0.000 0.000 0.347 49 F C 1.696 177.509 175.800 0.022 0.000 1.104 49 F CA 0.107 58.122 58.000 0.025 0.000 1.126 49 F CB 0.698 39.710 39.000 0.020 0.000 1.145 49 F HN 0.280 nan 8.300 nan 0.000 0.541 50 G N 0.774 109.677 108.800 0.171 0.000 2.228 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.270 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.270 50 G C 0.126 175.086 174.900 0.099 0.000 0.976 50 G CA 0.750 45.919 45.100 0.116 0.000 0.636 50 G HN 0.425 nan 8.290 nan 0.000 0.542 51 E N -0.353 119.916 120.200 0.115 0.000 2.312 51 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 51 E C -2.122 174.478 176.600 0.000 0.000 0.894 51 E CA -2.014 54.419 56.400 0.055 0.000 0.773 51 E CB 2.319 32.056 29.700 0.061 0.000 1.241 51 E HN 0.063 nan 8.360 nan 0.000 0.432 52 P HA 0.032 nan 4.420 nan 0.000 0.234 52 P C -0.267 176.983 177.300 -0.082 0.000 1.175 52 P CA 0.486 63.471 63.100 -0.191 0.000 0.801 52 P CB 0.347 31.868 31.700 -0.299 0.000 0.891 53 F N 2.740 122.608 119.950 -0.136 0.000 2.531 53 F HA 0.466 4.993 4.527 -0.000 0.000 0.333 53 F C -2.623 173.148 175.800 -0.050 0.000 1.292 53 F CA -3.814 54.170 58.000 -0.028 0.000 1.184 53 F CB 0.440 39.460 39.000 0.033 0.000 1.426 53 F HN -0.215 nan 8.300 nan 0.000 0.559 54 P HA 0.002 nan 4.420 nan 0.000 0.269 54 P C 0.676 177.715 177.300 -0.436 0.000 1.215 54 P CA 0.267 63.172 63.100 -0.325 0.000 0.780 54 P CB 1.008 32.360 31.700 -0.580 0.000 0.898 55 E N 3.860 123.895 120.200 -0.276 0.000 2.147 55 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 55 E C -0.930 175.532 176.600 -0.230 0.000 1.005 55 E CA 2.020 58.274 56.400 -0.243 0.000 0.810 55 E CB -1.733 27.906 29.700 -0.101 0.000 0.736 55 E HN 0.352 nan 8.360 nan 0.000 0.460 56 P HA -0.103 nan 4.420 nan 0.000 0.217 56 P C 1.106 178.369 177.300 -0.061 0.000 1.150 56 P CA 1.555 64.629 63.100 -0.043 0.000 0.832 56 P CB -0.047 31.661 31.700 0.013 0.000 0.787 57 T N -0.522 113.904 114.554 -0.213 0.000 2.896 57 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 57 T C 2.047 176.433 174.700 -0.523 0.000 1.050 57 T CA 0.623 62.541 62.100 -0.305 0.000 1.140 57 T CB -0.363 68.462 68.868 -0.072 0.000 0.877 57 T HN 0.084 nan 8.240 nan 0.000 0.457 58 R N 0.942 120.979 120.500 -0.771 0.000 2.083 58 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 58 R C 2.126 178.223 176.300 -0.337 0.000 1.137 58 R CA 1.232 56.842 56.100 -0.817 0.000 0.951 58 R CB -0.007 29.819 30.300 -0.790 0.000 0.851 58 R HN -0.022 nan 8.270 nan 0.000 0.434 59 K N -0.548 119.678 120.400 -0.290 0.000 2.365 59 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 59 K C 1.623 178.083 176.600 -0.235 0.000 1.045 59 K CA 1.014 57.193 56.287 -0.180 0.000 0.962 59 K CB -0.374 32.068 32.500 -0.096 0.000 0.759 59 K HN 0.365 nan 8.250 nan 0.000 0.469 60 G N 0.219 108.706 108.800 -0.522 0.000 2.403 60 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 60 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 60 G C 1.467 176.060 174.900 -0.511 0.000 1.154 60 G CA 0.939 45.508 45.100 -0.885 0.000 0.784 60 G HN 0.253 nan 8.290 nan 0.000 0.538 61 V N -1.220 118.464 119.914 -0.383 0.000 2.591 61 V HA 0.119 4.239 4.120 -0.000 0.000 0.249 61 V C 2.206 178.251 176.094 -0.083 0.000 1.053 61 V CA 2.134 64.332 62.300 -0.170 0.000 1.068 61 V CB -0.286 31.487 31.823 -0.084 0.000 0.689 61 V HN 0.314 nan 8.190 nan 0.000 0.462 62 E N 1.001 121.154 120.200 -0.078 0.000 2.058 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 62 E C 2.207 178.795 176.600 -0.020 0.000 0.997 62 E CA 2.104 58.483 56.400 -0.035 0.000 0.801 62 E CB -0.192 29.487 29.700 -0.034 0.000 0.746 62 E HN 0.790 nan 8.360 nan 0.000 0.450 63 E N -0.200 119.984 120.200 -0.026 0.000 2.427 63 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 63 E C 0.132 176.755 176.600 0.039 0.000 1.028 63 E CA 0.096 56.503 56.400 0.011 0.000 0.864 63 E CB 0.400 30.113 29.700 0.021 0.000 0.813 63 E HN 0.173 nan 8.360 nan 0.000 0.514 64 A N 0.880 123.720 122.820 0.033 0.000 2.246 64 A HA 0.197 4.517 4.320 -0.000 0.000 0.291 64 A C 0.536 178.178 177.584 0.097 0.000 1.103 64 A CA -0.368 51.720 52.037 0.086 0.000 0.844 64 A CB 0.556 19.610 19.000 0.090 0.000 1.136 64 A HN 0.038 nan 8.150 nan 0.000 0.500 65 E N -0.795 119.508 120.200 0.172 0.000 2.431 65 E HA 0.403 4.753 4.350 -0.000 0.000 0.200 65 E C 0.248 176.882 176.600 0.056 0.000 0.995 65 E CA 0.673 57.163 56.400 0.149 0.000 0.915 65 E CB 0.567 30.463 29.700 0.327 0.000 0.930 65 E HN 0.731 nan 8.360 nan 0.000 0.496 66 A N 0.284 123.196 122.820 0.154 0.000 2.609 66 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 66 A C -1.436 176.249 177.584 0.168 0.000 1.096 66 A CA -0.599 51.532 52.037 0.158 0.000 0.684 66 A CB 1.767 20.863 19.000 0.158 0.000 1.282 66 A HN -0.035 nan 8.150 nan 0.000 0.412 67 V N 1.511 121.534 119.914 0.182 0.000 2.531 67 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 67 V C -0.801 175.380 176.094 0.144 0.000 1.034 67 V CA -0.436 61.913 62.300 0.081 0.000 0.865 67 V CB 1.683 33.468 31.823 -0.064 0.000 0.995 67 V HN 0.757 nan 8.190 nan 0.000 0.424 68 L N 6.084 127.356 121.223 0.082 0.000 2.283 68 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 68 L C -0.787 176.076 176.870 -0.011 0.000 1.033 68 L CA -0.307 54.574 54.840 0.069 0.000 0.848 68 L CB 1.247 43.323 42.059 0.027 0.000 1.226 68 L HN 0.575 nan 8.230 nan 0.000 0.429 69 L N 3.294 124.494 121.223 -0.039 0.000 2.334 69 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 69 L C 0.800 177.646 176.870 -0.039 0.000 1.036 69 L CA -0.014 54.766 54.840 -0.101 0.000 0.807 69 L CB 1.887 43.827 42.059 -0.199 0.000 1.231 69 L HN 0.588 nan 8.230 nan 0.000 0.438 70 G N 1.123 109.923 108.800 -0.001 0.000 3.434 70 G HA2 0.345 4.305 3.960 -0.000 0.000 0.192 70 G HA3 0.345 4.305 3.960 -0.000 0.000 0.192 70 G C -0.602 174.324 174.900 0.043 0.000 1.704 70 G CA -0.198 44.924 45.100 0.037 0.000 0.936 70 G HN 0.539 nan 8.290 nan 0.000 0.623 71 S N -1.920 113.847 115.700 0.112 0.000 2.664 71 S HA 0.704 5.174 4.470 -0.000 0.000 0.304 71 S C -1.225 173.451 174.600 0.126 0.000 1.099 71 S CA -0.416 57.858 58.200 0.124 0.000 1.003 71 S CB 2.091 65.411 63.200 0.200 0.000 1.092 71 S HN 0.443 nan 8.310 nan 0.000 0.525 72 V N 0.734 120.703 119.914 0.092 0.000 2.888 72 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 72 V C -0.050 176.043 176.094 -0.002 0.000 1.114 72 V CA 0.837 63.147 62.300 0.016 0.000 0.940 72 V CB 1.306 33.136 31.823 0.012 0.000 1.021 72 V HN 1.340 nan 8.190 nan 0.000 0.426 73 G N 3.216 111.977 108.800 -0.065 0.000 2.525 73 G HA2 0.552 4.512 3.960 -0.000 0.000 0.685 73 G HA3 0.552 4.512 3.960 -0.000 0.000 0.685 73 G C -0.035 175.052 174.900 0.313 0.000 1.290 73 G CA -0.135 45.005 45.100 0.067 0.000 0.915 73 G HN 2.457 nan 8.290 nan 0.000 0.548 74 G N -1.428 107.609 108.800 0.396 0.000 2.352 74 G HA2 0.712 4.672 3.960 -0.000 0.000 0.302 74 G HA3 0.712 4.672 3.960 -0.000 0.000 0.302 74 G C -1.491 173.526 174.900 0.195 0.000 1.370 74 G CA 0.753 46.059 45.100 0.343 0.000 0.918 74 G HN 1.031 nan 8.290 nan 0.000 0.610 75 P HA -0.116 nan 4.420 nan 0.000 0.215 75 P C 1.534 178.687 177.300 -0.244 0.000 1.153 75 P CA 1.296 64.342 63.100 -0.090 0.000 0.853 75 P CB 0.093 31.733 31.700 -0.100 0.000 0.788 76 K N -1.008 119.037 120.400 -0.593 0.000 2.293 76 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 76 K C 0.989 177.053 176.600 -0.893 0.000 1.045 76 K CA 1.256 56.956 56.287 -0.978 0.000 0.933 76 K CB -0.139 31.309 32.500 -1.754 0.000 0.736 76 K HN 0.338 nan 8.250 nan 0.000 0.463 77 W N 0.615 121.910 121.300 -0.008 0.000 2.499 77 W HA 0.087 4.747 4.660 -0.000 0.000 0.362 77 W C 0.454 176.963 176.519 -0.017 0.000 0.945 77 W CA -0.058 57.280 57.345 -0.012 0.000 1.721 77 W CB -0.197 29.253 29.460 -0.017 0.000 1.156 77 W HN 0.192 nan 8.180 nan 0.000 0.547 78 D N 0.232 120.710 120.400 0.131 0.000 2.178 78 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 78 D C 2.218 178.549 176.300 0.052 0.000 0.974 78 D CA 1.680 55.730 54.000 0.084 0.000 0.841 78 D CB -0.679 40.146 40.800 0.041 0.000 0.953 78 D HN 0.002 nan 8.370 nan 0.000 0.478 79 G N -0.510 108.309 108.800 0.032 0.000 3.124 79 G HA2 0.211 4.171 3.960 -0.000 0.000 0.212 79 G HA3 0.211 4.171 3.960 -0.000 0.000 0.212 79 G C 0.121 175.041 174.900 0.034 0.000 1.181 79 G CA -0.216 44.895 45.100 0.019 0.000 0.803 79 G HN 0.104 nan 8.290 nan 0.000 0.529 80 L N 0.415 121.678 121.223 0.066 0.000 2.399 80 L HA 0.430 4.769 4.340 -0.000 0.000 0.265 80 L C -2.002 174.895 176.870 0.044 0.000 1.089 80 L CA -2.052 52.829 54.840 0.069 0.000 0.802 80 L CB 1.160 43.290 42.059 0.120 0.000 1.180 80 L HN -0.166 nan 8.230 nan 0.000 0.454 81 P HA 0.064 nan 4.420 nan 0.000 0.266 81 P C 0.332 177.640 177.300 0.012 0.000 1.215 81 P CA -0.222 62.888 63.100 0.018 0.000 0.763 81 P CB 0.331 32.041 31.700 0.017 0.000 0.806 82 R N 5.098 125.598 120.500 0.000 0.000 2.244 82 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 82 R C 1.569 177.862 176.300 -0.012 0.000 1.177 82 R CA 1.851 57.944 56.100 -0.011 0.000 1.004 82 R CB -0.254 30.031 30.300 -0.025 0.000 0.873 82 R HN 0.387 nan 8.270 nan 0.000 0.469 83 K N 1.198 121.596 120.400 -0.004 0.000 2.152 83 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 83 K C 1.542 178.143 176.600 0.001 0.000 1.048 83 K CA 1.827 58.114 56.287 0.000 0.000 0.933 83 K CB -0.097 32.407 32.500 0.007 0.000 0.721 83 K HN 0.550 nan 8.250 nan 0.000 0.447 84 I N -2.202 118.369 120.570 0.001 0.000 3.658 84 I HA 0.292 4.462 4.170 -0.000 0.000 0.328 84 I C -0.356 175.743 176.117 -0.031 0.000 1.567 84 I CA -0.884 60.410 61.300 -0.009 0.000 1.078 84 I CB 0.492 38.498 38.000 0.010 0.000 1.267 84 I HN -0.170 nan 8.210 nan 0.000 0.495 85 R N 2.069 122.552 120.500 -0.028 0.000 2.694 85 R HA 0.221 4.561 4.340 -0.000 0.000 0.268 85 R C -1.283 174.945 176.300 -0.120 0.000 1.061 85 R CA -1.112 54.970 56.100 -0.030 0.000 1.133 85 R CB 0.534 30.828 30.300 -0.010 0.000 1.020 85 R HN 0.007 nan 8.270 nan 0.000 0.475 86 P HA -0.198 nan 4.420 nan 0.000 0.216 86 P C 0.315 177.454 177.300 -0.269 0.000 1.157 86 P CA 1.447 64.342 63.100 -0.340 0.000 0.880 86 P CB 0.264 31.731 31.700 -0.389 0.000 0.791 87 E N -1.332 118.779 120.200 -0.149 0.000 2.110 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 87 E C 1.905 178.447 176.600 -0.096 0.000 0.988 87 E CA 1.394 57.732 56.400 -0.104 0.000 0.804 87 E CB -1.365 28.299 29.700 -0.060 0.000 0.745 87 E HN 0.189 nan 8.360 nan 0.000 0.458 88 T N -0.182 114.318 114.554 -0.091 0.000 3.051 88 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 88 T C 1.715 176.368 174.700 -0.079 0.000 1.127 88 T CA 0.961 63.021 62.100 -0.066 0.000 1.107 88 T CB -0.343 68.497 68.868 -0.046 0.000 0.898 88 T HN 0.397 nan 8.240 nan 0.000 0.517 89 G N 1.160 109.874 108.800 -0.144 0.000 2.394 89 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.215 89 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.215 89 G C 1.436 176.265 174.900 -0.118 0.000 1.165 89 G CA 0.148 45.141 45.100 -0.180 0.000 0.784 89 G HN 0.439 nan 8.290 nan 0.000 0.535 90 L N -0.421 120.774 121.223 -0.047 0.000 2.127 90 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 90 L C 2.738 179.573 176.870 -0.058 0.000 1.089 90 L CA 0.522 55.388 54.840 0.042 0.000 0.757 90 L CB -0.130 41.952 42.059 0.039 0.000 0.899 90 L HN 0.218 nan 8.230 nan 0.000 0.434 91 L N -1.724 119.466 121.223 -0.055 0.000 2.179 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 91 L C 2.570 179.404 176.870 -0.060 0.000 1.096 91 L CA 0.967 55.788 54.840 -0.032 0.000 0.779 91 L CB -0.028 42.037 42.059 0.010 0.000 0.922 91 L HN 0.056 nan 8.230 nan 0.000 0.443 92 S N -0.776 114.865 115.700 -0.098 0.000 2.406 92 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 92 S C 1.839 176.286 174.600 -0.255 0.000 1.020 92 S CA 0.803 58.948 58.200 -0.091 0.000 0.965 92 S CB -0.189 63.021 63.200 0.018 0.000 0.798 92 S HN 0.390 nan 8.310 nan 0.000 0.488 93 L N 0.831 121.735 121.223 -0.530 0.000 1.994 93 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 93 L C 2.593 179.300 176.870 -0.271 0.000 1.071 93 L CA 1.613 56.071 54.840 -0.636 0.000 0.745 93 L CB -0.362 41.341 42.059 -0.594 0.000 0.892 93 L HN 0.250 nan 8.230 nan 0.000 0.431 94 R N 0.114 120.495 120.500 -0.198 0.000 2.097 94 R HA -0.266 4.073 4.340 -0.000 0.000 0.236 94 R C 2.391 178.642 176.300 -0.082 0.000 1.135 94 R CA 2.266 58.289 56.100 -0.129 0.000 0.934 94 R CB -0.185 30.061 30.300 -0.089 0.000 0.846 94 R HN 0.192 nan 8.270 nan 0.000 0.431 95 K N -0.385 119.982 120.400 -0.055 0.000 2.147 95 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 95 K C 2.009 178.608 176.600 -0.001 0.000 1.049 95 K CA 1.561 57.836 56.287 -0.019 0.000 0.936 95 K CB 0.025 32.529 32.500 0.005 0.000 0.722 95 K HN 0.291 nan 8.250 nan 0.000 0.446 96 S N -0.392 115.310 115.700 0.004 0.000 2.406 96 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 96 S C 1.731 176.345 174.600 0.023 0.000 1.020 96 S CA 0.638 58.867 58.200 0.048 0.000 0.965 96 S CB 0.046 63.331 63.200 0.141 0.000 0.798 96 S HN 0.158 nan 8.310 nan 0.000 0.488 97 Q N 0.920 120.710 119.800 -0.016 0.000 2.319 97 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 97 Q C -0.146 175.837 176.000 -0.028 0.000 0.896 97 Q CA 0.306 56.090 55.803 -0.031 0.000 0.942 97 Q CB -0.392 28.300 28.738 -0.077 0.000 1.083 97 Q HN 0.555 nan 8.270 nan 0.000 0.510 98 D N -0.024 120.372 120.400 -0.007 0.000 2.708 98 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 98 D C -1.060 175.260 176.300 0.033 0.000 1.146 98 D CA 0.343 54.366 54.000 0.038 0.000 0.662 98 D CB -0.957 39.891 40.800 0.080 0.000 1.059 98 D HN 0.296 nan 8.370 nan 0.000 0.428 99 L N 0.824 122.006 121.223 -0.069 0.000 2.385 99 L HA 0.173 4.513 4.340 -0.000 0.000 0.281 99 L C 1.830 178.633 176.870 -0.112 0.000 1.106 99 L CA -0.485 54.239 54.840 -0.193 0.000 0.856 99 L CB -0.093 41.834 42.059 -0.220 0.000 1.186 99 L HN 0.087 nan 8.230 nan 0.000 0.453 100 F N 0.901 120.808 119.950 -0.071 0.000 2.622 100 F HA 0.497 5.024 4.527 -0.000 0.000 0.288 100 F C 0.973 176.749 175.800 -0.040 0.000 1.120 100 F CA -0.610 57.359 58.000 -0.052 0.000 1.423 100 F CB -0.045 38.931 39.000 -0.041 0.000 1.127 100 F HN 0.309 nan 8.300 nan 0.000 0.588 101 A N 1.693 124.327 122.820 -0.310 0.000 2.305 101 A HA 0.398 4.718 4.320 -0.000 0.000 0.322 101 A C -0.673 176.806 177.584 -0.174 0.000 1.187 101 A CA -0.618 51.333 52.037 -0.144 0.000 0.825 101 A CB 0.218 19.096 19.000 -0.202 0.000 1.164 101 A HN 0.438 nan 8.150 nan 0.000 0.498 102 N N 3.193 121.839 118.700 -0.089 0.000 2.569 102 N HA 0.348 5.088 4.740 -0.000 0.000 0.254 102 N C -1.671 173.781 175.510 -0.097 0.000 1.004 102 N CA -0.476 52.512 53.050 -0.103 0.000 0.904 102 N CB 0.564 39.024 38.487 -0.045 0.000 1.165 102 N HN 0.427 nan 8.380 nan 0.000 0.513 103 L N 3.908 125.043 121.223 -0.147 0.000 2.313 103 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 103 L C 0.636 177.448 176.870 -0.096 0.000 1.092 103 L CA 0.063 54.824 54.840 -0.132 0.000 0.831 103 L CB 0.579 42.510 42.059 -0.214 0.000 1.159 103 L HN 0.302 nan 8.230 nan 0.000 0.442 104 R N 4.586 125.049 120.500 -0.062 0.000 2.443 104 R HA 0.359 4.699 4.340 -0.000 0.000 0.287 104 R C -2.584 173.697 176.300 -0.032 0.000 1.425 104 R CA -1.553 54.521 56.100 -0.042 0.000 1.300 104 R CB 1.447 31.727 30.300 -0.034 0.000 1.129 104 R HN 0.335 nan 8.270 nan 0.000 0.577 105 P HA 0.247 nan 4.420 nan 0.000 0.278 105 P C -0.906 176.376 177.300 -0.030 0.000 1.238 105 P CA -0.402 62.690 63.100 -0.014 0.000 0.794 105 P CB 1.489 33.198 31.700 0.015 0.000 0.955 106 A N 2.787 125.579 122.820 -0.047 0.000 2.375 106 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 106 A C -0.373 177.149 177.584 -0.103 0.000 1.160 106 A CA -0.565 51.431 52.037 -0.069 0.000 0.747 106 A CB 0.756 19.723 19.000 -0.055 0.000 1.170 106 A HN 0.576 nan 8.150 nan 0.000 0.458 107 K N 1.533 121.818 120.400 -0.191 0.000 2.464 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.253 107 K C -1.499 174.833 176.600 -0.446 0.000 0.933 107 K CA -0.609 55.511 56.287 -0.278 0.000 0.801 107 K CB 2.227 34.550 32.500 -0.295 0.000 1.271 107 K HN 0.440 nan 8.250 nan 0.000 0.430 108 V N 2.924 122.650 119.914 -0.314 0.000 2.333 108 V HA 0.449 4.569 4.120 -0.000 0.000 0.274 108 V C -0.540 175.427 176.094 -0.212 0.000 1.028 108 V CA -0.822 61.327 62.300 -0.252 0.000 0.851 108 V CB -0.272 31.497 31.823 -0.090 0.000 1.000 108 V HN 0.553 nan 8.190 nan 0.000 0.456 109 F N 5.161 125.128 119.950 0.029 0.000 2.443 109 F HA 0.442 4.969 4.527 -0.000 0.000 0.353 109 F C -1.756 174.056 175.800 0.020 0.000 1.101 109 F CA -2.581 55.433 58.000 0.024 0.000 1.226 109 F CB -0.083 38.934 39.000 0.028 0.000 1.140 109 F HN 0.310 nan 8.300 nan 0.000 0.557 110 P HA 0.115 nan 4.420 nan 0.000 0.261 110 P C 0.739 178.103 177.300 0.106 0.000 1.173 110 P CA 1.277 64.445 63.100 0.114 0.000 0.760 110 P CB 0.359 32.109 31.700 0.083 0.000 0.783 111 G N 2.353 111.201 108.800 0.079 0.000 2.194 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 111 G C 0.361 175.309 174.900 0.080 0.000 0.987 111 G CA -0.203 44.938 45.100 0.069 0.000 0.635 111 G HN 0.507 nan 8.290 nan 0.000 0.520 112 L N 0.737 122.021 121.223 0.102 0.000 2.808 112 L HA 0.492 4.832 4.340 -0.000 0.000 0.246 112 L C 1.922 178.834 176.870 0.070 0.000 1.153 112 L CA 0.795 55.696 54.840 0.103 0.000 0.956 112 L CB 0.430 42.588 42.059 0.166 0.000 1.270 112 L HN 0.267 nan 8.230 nan 0.000 0.528 113 E N 0.347 120.579 120.200 0.053 0.000 2.097 113 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 113 E C 2.027 178.645 176.600 0.030 0.000 1.000 113 E CA 1.451 57.871 56.400 0.034 0.000 0.804 113 E CB -0.126 29.591 29.700 0.029 0.000 0.740 113 E HN 0.302 nan 8.360 nan 0.000 0.454 114 R N 0.825 121.346 120.500 0.034 0.000 2.226 114 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 114 R C 1.817 178.134 176.300 0.028 0.000 1.161 114 R CA 1.297 57.415 56.100 0.030 0.000 0.997 114 R CB -0.865 29.453 30.300 0.031 0.000 0.870 114 R HN 0.241 nan 8.270 nan 0.000 0.465 115 L N 1.783 123.026 121.223 0.033 0.000 2.240 115 L HA 0.049 4.388 4.340 -0.000 0.000 0.211 115 L C 1.295 178.177 176.870 0.020 0.000 1.106 115 L CA 1.152 56.010 54.840 0.030 0.000 0.793 115 L CB -0.325 41.759 42.059 0.041 0.000 0.927 115 L HN 0.319 nan 8.230 nan 0.000 0.446 116 S N -0.483 115.226 115.700 0.016 0.000 2.584 116 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 116 S C -1.385 173.220 174.600 0.009 0.000 1.346 116 S CA -0.772 57.433 58.200 0.008 0.000 1.018 116 S CB 0.652 63.855 63.200 0.004 0.000 0.899 116 S HN 0.054 nan 8.310 nan 0.000 0.542 117 P HA 0.197 nan 4.420 nan 0.000 0.227 117 P C 0.049 177.353 177.300 0.007 0.000 1.161 117 P CA 0.438 63.541 63.100 0.005 0.000 0.788 117 P CB -0.035 31.667 31.700 0.002 0.000 0.822 118 L N -0.350 120.877 121.223 0.007 0.000 2.475 118 L HA 0.183 4.523 4.340 -0.000 0.000 0.253 118 L C 0.907 177.784 176.870 0.012 0.000 1.198 118 L CA -0.729 54.117 54.840 0.010 0.000 0.814 118 L CB 0.123 42.189 42.059 0.011 0.000 1.134 118 L HN -0.230 nan 8.230 nan 0.000 0.478 119 K N 0.509 120.917 120.400 0.014 0.000 2.326 119 K HA 0.012 4.331 4.320 -0.000 0.000 0.275 119 K C 0.661 177.270 176.600 0.015 0.000 1.018 119 K CA -0.307 55.988 56.287 0.014 0.000 0.962 119 K CB 0.920 33.428 32.500 0.014 0.000 0.953 119 K HN 0.362 nan 8.250 nan 0.000 0.475 120 E N 1.991 122.200 120.200 0.016 0.000 2.169 120 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 120 E C 1.116 177.726 176.600 0.017 0.000 1.016 120 E CA 1.792 58.203 56.400 0.017 0.000 0.817 120 E CB 0.063 29.773 29.700 0.017 0.000 0.736 120 E HN 0.495 nan 8.360 nan 0.000 0.462 121 E N -0.639 119.571 120.200 0.015 0.000 2.107 121 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 121 E C 1.963 178.573 176.600 0.016 0.000 0.982 121 E CA 0.679 57.088 56.400 0.015 0.000 0.809 121 E CB -0.130 29.578 29.700 0.013 0.000 0.756 121 E HN 0.251 nan 8.360 nan 0.000 0.459 122 I N 0.701 121.282 120.570 0.018 0.000 2.286 122 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 122 I C 2.142 178.273 176.117 0.023 0.000 1.104 122 I CA 1.118 62.431 61.300 0.023 0.000 1.397 122 I CB -0.323 37.692 38.000 0.026 0.000 1.072 122 I HN 0.081 nan 8.210 nan 0.000 0.417 123 A N 0.136 122.966 122.820 0.018 0.000 1.929 123 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 123 A C 1.651 179.241 177.584 0.010 0.000 1.176 123 A CA 0.278 52.322 52.037 0.012 0.000 0.628 123 A CB -0.485 18.520 19.000 0.009 0.000 0.816 123 A HN 0.306 nan 8.150 nan 0.000 0.444 124 R N -0.369 120.139 120.500 0.014 0.000 2.504 124 R HA 0.259 4.599 4.340 -0.000 0.000 0.291 124 R C 1.146 177.454 176.300 0.014 0.000 0.974 124 R CA 1.160 57.269 56.100 0.016 0.000 1.077 124 R CB -0.260 30.050 30.300 0.018 0.000 0.926 124 R HN 0.864 nan 8.270 nan 0.000 0.407 125 G N 2.380 111.187 108.800 0.013 0.000 2.195 125 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 125 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 125 G C -0.021 174.884 174.900 0.009 0.000 0.984 125 G CA 0.006 45.114 45.100 0.012 0.000 0.633 125 G HN 0.583 nan 8.290 nan 0.000 0.525 126 V N 1.194 121.109 119.914 0.002 0.000 2.599 126 V HA 0.463 4.583 4.120 -0.000 0.000 0.300 126 V C 0.454 176.536 176.094 -0.022 0.000 1.034 126 V CA 1.141 63.442 62.300 0.002 0.000 1.115 126 V CB 1.561 33.380 31.823 -0.007 0.000 0.934 126 V HN 0.450 nan 8.190 nan 0.000 0.485 127 D N 3.565 123.965 120.400 -0.000 0.000 3.036 127 D HA 0.151 4.791 4.640 -0.000 0.000 0.244 127 D C -1.109 175.201 176.300 0.017 0.000 1.337 127 D CA -0.196 53.798 54.000 -0.009 0.000 0.829 127 D CB 1.192 41.995 40.800 0.005 0.000 1.478 127 D HN 0.357 nan 8.370 nan 0.000 0.570 128 V N 2.217 122.136 119.914 0.009 0.000 2.547 128 V HA 0.706 4.826 4.120 -0.000 0.000 0.299 128 V C -0.954 175.137 176.094 -0.004 0.000 1.040 128 V CA -0.748 61.564 62.300 0.019 0.000 0.913 128 V CB 1.715 33.548 31.823 0.018 0.000 0.992 128 V HN 0.400 nan 8.190 nan 0.000 0.449 129 L N 7.116 128.337 121.223 -0.004 0.000 2.345 129 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 129 L C -0.587 176.262 176.870 -0.036 0.000 0.999 129 L CA 0.126 54.958 54.840 -0.014 0.000 0.849 129 L CB 1.281 43.344 42.059 0.007 0.000 1.220 129 L HN 0.632 nan 8.230 nan 0.000 0.422 130 I N 5.794 126.338 120.570 -0.044 0.000 2.291 130 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 130 I C -0.403 175.690 176.117 -0.040 0.000 1.064 130 I CA -0.350 60.919 61.300 -0.051 0.000 1.269 130 I CB 1.186 39.153 38.000 -0.055 0.000 1.418 130 I HN 0.245 nan 8.210 nan 0.000 0.485 131 V N 7.756 127.648 119.914 -0.036 0.000 2.385 131 V HA 0.342 4.462 4.120 -0.000 0.000 0.269 131 V C 0.333 176.440 176.094 0.021 0.000 1.043 131 V CA -0.455 61.831 62.300 -0.023 0.000 0.906 131 V CB 1.023 32.826 31.823 -0.033 0.000 0.995 131 V HN 0.711 nan 8.190 nan 0.000 0.467 132 R N 4.169 124.687 120.500 0.031 0.000 2.637 132 R HA 0.457 4.796 4.340 -0.000 0.000 0.291 132 R C -0.357 176.017 176.300 0.122 0.000 0.963 132 R CA -0.716 55.430 56.100 0.078 0.000 0.901 132 R CB 1.593 31.927 30.300 0.056 0.000 1.160 132 R HN 0.590 nan 8.270 nan 0.000 0.457 133 E N 3.933 124.254 120.200 0.202 0.000 2.344 133 E HA 0.012 4.362 4.350 -0.000 0.000 0.270 133 E C 0.089 176.806 176.600 0.195 0.000 1.021 133 E CA 0.099 56.646 56.400 0.246 0.000 0.887 133 E CB 1.189 31.110 29.700 0.369 0.000 0.997 133 E HN 0.672 nan 8.360 nan 0.000 0.429 134 L N 2.838 124.156 121.223 0.158 0.000 2.556 134 L HA -0.024 4.316 4.340 -0.000 0.000 0.226 134 L C 1.958 178.843 176.870 0.026 0.000 1.089 134 L CA 0.819 55.725 54.840 0.110 0.000 0.864 134 L CB 0.241 42.334 42.059 0.056 0.000 1.067 134 L HN 0.549 nan 8.230 nan 0.000 0.477 135 T N -4.256 110.289 114.554 -0.014 0.000 3.023 135 T HA 0.189 4.539 4.350 -0.000 0.000 0.249 135 T C 1.001 175.496 174.700 -0.341 0.000 1.050 135 T CA 0.416 62.360 62.100 -0.259 0.000 1.088 135 T CB 0.322 69.111 68.868 -0.133 0.000 0.946 135 T HN 0.164 nan 8.240 nan 0.000 0.480 136 G N -0.179 108.611 108.800 -0.016 0.000 2.702 136 G HA2 0.621 4.581 3.960 -0.000 0.000 0.254 136 G HA3 0.621 4.581 3.960 -0.000 0.000 0.254 136 G C 0.363 175.173 174.900 -0.150 0.000 1.380 136 G CA -0.336 44.736 45.100 -0.046 0.000 1.042 136 G HN 1.140 nan 8.290 nan 0.000 0.557 137 G N -1.546 106.877 108.800 -0.629 0.000 2.610 137 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.304 137 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.304 137 G C 0.888 175.633 174.900 -0.258 0.000 1.309 137 G CA 0.121 44.865 45.100 -0.592 0.000 0.906 137 G HN 1.294 nan 8.290 nan 0.000 0.521 138 I N -0.483 119.927 120.570 -0.268 0.000 2.567 138 I HA -0.087 4.083 4.170 -0.000 0.000 0.257 138 I C 2.349 178.487 176.117 0.034 0.000 1.184 138 I CA 1.485 62.704 61.300 -0.135 0.000 1.451 138 I CB -0.169 37.725 38.000 -0.177 0.000 1.089 138 I HN 0.563 nan 8.210 nan 0.000 0.441 139 Y N 0.266 120.542 120.300 -0.039 0.000 2.333 139 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 139 Y C 1.547 177.244 175.900 -0.338 0.000 1.144 139 Y CA 1.190 59.203 58.100 -0.146 0.000 1.228 139 Y CB -0.674 37.770 38.460 -0.026 0.000 0.985 139 Y HN 0.245 nan 8.280 nan 0.000 0.542 140 F N -1.675 118.312 119.950 0.062 0.000 2.781 140 F HA 0.399 4.926 4.527 -0.000 0.000 0.322 140 F C 1.446 177.229 175.800 -0.029 0.000 1.108 140 F CA -0.514 57.492 58.000 0.009 0.000 1.179 140 F CB 0.102 39.110 39.000 0.013 0.000 1.072 140 F HN -0.221 nan 8.300 nan 0.000 0.545 141 G N 1.272 110.132 108.800 0.101 0.000 2.398 141 G HA2 0.325 4.285 3.960 -0.000 0.000 0.246 141 G HA3 0.325 4.285 3.960 -0.000 0.000 0.246 141 G C -0.815 174.102 174.900 0.028 0.000 1.289 141 G CA 0.164 45.280 45.100 0.026 0.000 0.869 141 G HN 0.173 nan 8.290 nan 0.000 0.543 142 E N 1.876 122.096 120.200 0.034 0.000 2.227 142 E HA 0.596 4.945 4.350 -0.000 0.000 0.268 142 E C -2.399 174.233 176.600 0.054 0.000 0.907 142 E CA -1.935 54.492 56.400 0.046 0.000 0.786 142 E CB 1.990 31.718 29.700 0.046 0.000 1.191 142 E HN 0.266 nan 8.360 nan 0.000 0.411 143 P HA 0.395 nan 4.420 nan 0.000 0.278 143 P C -1.498 175.908 177.300 0.177 0.000 1.238 143 P CA -0.478 62.713 63.100 0.150 0.000 0.794 143 P CB 0.620 32.443 31.700 0.205 0.000 0.955 144 R N 0.653 121.197 120.500 0.074 0.000 2.533 144 R HA 0.888 5.228 4.340 -0.000 0.000 0.288 144 R C -0.496 175.573 176.300 -0.386 0.000 1.039 144 R CA -0.920 55.081 56.100 -0.166 0.000 0.909 144 R CB 1.797 32.009 30.300 -0.147 0.000 1.195 144 R HN 0.646 nan 8.270 nan 0.000 0.438 145 G N 1.620 109.740 108.800 -1.134 0.000 2.576 145 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 145 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 145 G C -1.453 172.311 174.900 -1.894 0.000 1.442 145 G CA -0.895 43.499 45.100 -1.176 0.000 0.792 145 G HN 0.406 nan 8.290 nan 0.000 0.491 146 M N -0.128 118.871 119.600 -1.002 0.000 2.852 146 M HA 0.801 5.281 4.480 -0.000 0.000 0.301 146 M C -0.096 176.105 176.300 -0.165 0.000 1.229 146 M CA -0.713 54.217 55.300 -0.617 0.000 0.832 146 M CB 2.357 34.778 32.600 -0.298 0.000 1.726 146 M HN 0.639 nan 8.290 nan 0.000 0.497 147 S N -0.855 114.878 115.700 0.055 0.000 2.694 147 S HA 0.172 4.642 4.470 -0.000 0.000 0.273 147 S C 0.054 174.712 174.600 0.097 0.000 1.180 147 S CA -0.582 57.724 58.200 0.177 0.000 0.864 147 S CB 1.389 64.807 63.200 0.363 0.000 1.198 147 S HN 0.732 nan 8.310 nan 0.000 0.499 148 E N 0.745 120.997 120.200 0.086 0.000 2.107 148 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 148 E C 1.138 177.770 176.600 0.053 0.000 0.982 148 E CA 1.369 57.800 56.400 0.052 0.000 0.809 148 E CB 0.001 29.726 29.700 0.040 0.000 0.756 148 E HN 0.555 nan 8.360 nan 0.000 0.459 149 A N -0.439 122.426 122.820 0.075 0.000 2.551 149 A HA 0.220 4.540 4.320 -0.000 0.000 0.252 149 A C 0.319 177.960 177.584 0.096 0.000 1.199 149 A CA -0.275 51.801 52.037 0.065 0.000 0.972 149 A CB 0.751 19.777 19.000 0.043 0.000 1.153 149 A HN 0.016 nan 8.150 nan 0.000 0.559 150 E N -0.154 120.149 120.200 0.170 0.000 2.308 150 E HA 0.650 5.000 4.350 -0.000 0.000 0.275 150 E C -1.468 175.386 176.600 0.423 0.000 0.890 150 E CA -0.494 56.063 56.400 0.261 0.000 0.754 150 E CB 2.257 32.091 29.700 0.222 0.000 1.207 150 E HN 0.304 nan 8.360 nan 0.000 0.426 151 A N 3.493 126.515 122.820 0.336 0.000 2.365 151 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 151 A C -1.812 175.970 177.584 0.331 0.000 1.091 151 A CA -0.700 51.423 52.037 0.143 0.000 0.763 151 A CB 0.623 19.618 19.000 -0.009 0.000 1.248 151 A HN 0.590 nan 8.150 nan 0.000 0.442 152 W N 0.783 122.071 121.300 -0.020 0.000 3.256 152 W HA 0.749 5.409 4.660 -0.000 0.000 0.324 152 W C -1.355 175.149 176.519 -0.025 0.000 1.196 152 W CA -0.690 56.642 57.345 -0.021 0.000 1.206 152 W CB 0.943 30.391 29.460 -0.020 0.000 1.385 152 W HN 0.615 nan 8.180 nan 0.000 0.522 153 N N 0.906 119.657 118.700 0.085 0.000 2.264 153 N HA 0.584 5.324 4.740 -0.000 0.000 0.288 153 N C -1.637 173.901 175.510 0.048 0.000 1.094 153 N CA -0.737 52.316 53.050 0.005 0.000 0.817 153 N CB 2.557 41.019 38.487 -0.042 0.000 1.604 153 N HN 0.584 nan 8.380 nan 0.000 0.473 154 T N -0.001 114.571 114.554 0.031 0.000 2.792 154 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 154 T C -1.131 173.543 174.700 -0.043 0.000 0.990 154 T CA -0.595 61.512 62.100 0.012 0.000 0.960 154 T CB 1.024 69.914 68.868 0.036 0.000 0.939 154 T HN 0.242 nan 8.240 nan 0.000 0.439 155 E N 3.834 123.989 120.200 -0.074 0.000 2.089 155 E HA 0.274 4.624 4.350 -0.000 0.000 0.284 155 E C -0.282 176.240 176.600 -0.130 0.000 1.023 155 E CA -0.325 55.987 56.400 -0.145 0.000 0.819 155 E CB 0.862 30.463 29.700 -0.165 0.000 1.076 155 E HN 0.655 nan 8.360 nan 0.000 0.396 156 R N 3.794 124.179 120.500 -0.191 0.000 2.744 156 R HA 0.389 4.729 4.340 -0.000 0.000 0.279 156 R C -1.712 174.460 176.300 -0.214 0.000 0.977 156 R CA -0.530 55.491 56.100 -0.132 0.000 0.906 156 R CB 1.135 31.387 30.300 -0.080 0.000 1.197 156 R HN 0.284 nan 8.270 nan 0.000 0.463 157 Y N 0.423 120.735 120.300 0.020 0.000 2.492 157 Y HA 0.317 4.867 4.550 0.000 0.000 0.346 157 Y C 0.097 175.992 175.900 -0.008 0.000 0.997 157 Y CA -0.431 57.719 58.100 0.082 0.000 1.025 157 Y CB 2.563 41.182 38.460 0.264 0.000 1.263 157 Y HN 0.781 nan 8.280 nan 0.000 0.454 158 S N 2.247 118.113 115.700 0.276 0.000 2.713 158 S HA 0.374 4.844 4.470 -0.000 0.000 0.277 158 S C 0.988 175.762 174.600 0.291 0.000 1.168 158 S CA -0.464 57.813 58.200 0.129 0.000 0.994 158 S CB 1.461 64.711 63.200 0.083 0.000 1.054 158 S HN 0.754 nan 8.310 nan 0.000 0.555 159 K N 0.760 121.321 120.400 0.269 0.000 2.021 159 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 159 K C -0.854 175.786 176.600 0.067 0.000 1.047 159 K CA 0.944 57.430 56.287 0.331 0.000 0.943 159 K CB -1.282 31.400 32.500 0.304 0.000 0.725 159 K HN 0.551 nan 8.250 nan 0.000 0.439 160 P HA -0.162 nan 4.420 nan 0.000 0.216 160 P C 1.029 178.257 177.300 -0.119 0.000 1.150 160 P CA 1.364 64.428 63.100 -0.060 0.000 0.837 160 P CB 0.020 31.691 31.700 -0.049 0.000 0.786 161 E N -0.297 119.869 120.200 -0.056 0.000 2.049 161 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 161 E C 1.996 178.476 176.600 -0.200 0.000 1.007 161 E CA 1.505 57.867 56.400 -0.063 0.000 0.809 161 E CB -0.395 29.390 29.700 0.142 0.000 0.749 161 E HN -0.022 nan 8.360 nan 0.000 0.450 162 V N 1.453 121.197 119.914 -0.283 0.000 2.719 162 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 162 V C 1.996 177.778 176.094 -0.520 0.000 1.065 162 V CA 1.367 63.291 62.300 -0.627 0.000 1.086 162 V CB -0.426 30.900 31.823 -0.827 0.000 0.700 162 V HN 0.256 nan 8.190 nan 0.000 0.467 163 E N 1.342 121.345 120.200 -0.328 0.000 2.012 163 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 163 E C 2.289 178.764 176.600 -0.208 0.000 1.007 163 E CA 1.798 58.056 56.400 -0.237 0.000 0.816 163 E CB -0.427 29.180 29.700 -0.156 0.000 0.762 163 E HN 0.691 nan 8.360 nan 0.000 0.451 164 R N 1.128 121.470 120.500 -0.262 0.000 2.133 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 164 R C 2.504 178.745 176.300 -0.099 0.000 1.137 164 R CA 1.713 57.634 56.100 -0.299 0.000 0.947 164 R CB -1.336 28.462 30.300 -0.837 0.000 0.865 164 R HN 0.060 nan 8.270 nan 0.000 0.437 165 V N 1.009 120.850 119.914 -0.122 0.000 2.407 165 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 165 V C 2.375 178.433 176.094 -0.059 0.000 1.055 165 V CA 2.038 64.370 62.300 0.053 0.000 1.049 165 V CB -0.548 31.305 31.823 0.049 0.000 0.662 165 V HN 0.548 nan 8.190 nan 0.000 0.455 166 A N -0.401 122.306 122.820 -0.188 0.000 1.930 166 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 166 A C 2.275 179.795 177.584 -0.107 0.000 1.175 166 A CA 1.884 53.789 52.037 -0.221 0.000 0.627 166 A CB -0.585 18.287 19.000 -0.215 0.000 0.815 166 A HN 0.546 nan 8.150 nan 0.000 0.443 167 R N -0.585 119.920 120.500 0.008 0.000 2.081 167 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 167 R C 1.954 178.271 176.300 0.028 0.000 1.131 167 R CA 1.619 57.766 56.100 0.077 0.000 0.960 167 R CB -0.480 29.887 30.300 0.112 0.000 0.856 167 R HN 0.313 nan 8.270 nan 0.000 0.436 168 V N 0.552 120.499 119.914 0.055 0.000 2.295 168 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 168 V C 2.339 178.409 176.094 -0.040 0.000 1.049 168 V CA 1.977 64.308 62.300 0.051 0.000 1.024 168 V CB -0.819 31.057 31.823 0.088 0.000 0.648 168 V HN 0.532 nan 8.190 nan 0.000 0.447 169 A N -0.300 122.439 122.820 -0.135 0.000 1.883 169 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 169 A C 2.037 179.448 177.584 -0.289 0.000 1.186 169 A CA 2.102 53.995 52.037 -0.241 0.000 0.624 169 A CB -0.745 18.031 19.000 -0.374 0.000 0.822 169 A HN 0.451 nan 8.150 nan 0.000 0.444 170 F N -0.362 119.424 119.950 -0.273 0.000 2.075 170 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 170 F C 2.402 178.025 175.800 -0.294 0.000 1.113 170 F CA 1.699 59.432 58.000 -0.445 0.000 1.218 170 F CB -0.865 37.441 39.000 -1.157 0.000 0.984 170 F HN 0.213 nan 8.300 nan 0.000 0.472 171 E N 0.326 120.498 120.200 -0.048 0.000 2.097 171 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 171 E C 2.098 178.755 176.600 0.095 0.000 1.000 171 E CA 1.081 57.547 56.400 0.110 0.000 0.804 171 E CB -0.536 29.245 29.700 0.135 0.000 0.740 171 E HN 0.193 nan 8.360 nan 0.000 0.454 172 L N -0.307 120.950 121.223 0.057 0.000 2.056 172 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 172 L C 2.193 179.104 176.870 0.068 0.000 1.078 172 L CA 1.841 56.726 54.840 0.075 0.000 0.749 172 L CB -0.917 41.179 42.059 0.062 0.000 0.901 172 L HN 0.182 nan 8.230 nan 0.000 0.433 173 A N -1.156 121.692 122.820 0.047 0.000 1.972 173 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 173 A C 2.377 180.019 177.584 0.097 0.000 1.169 173 A CA 1.104 53.180 52.037 0.066 0.000 0.635 173 A CB -0.439 18.598 19.000 0.062 0.000 0.810 173 A HN 0.268 nan 8.150 nan 0.000 0.446 174 R N -0.128 120.444 120.500 0.120 0.000 2.105 174 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 174 R C 1.154 177.508 176.300 0.090 0.000 1.135 174 R CA 1.249 57.427 56.100 0.131 0.000 0.967 174 R CB -0.188 30.216 30.300 0.174 0.000 0.861 174 R HN 0.379 nan 8.270 nan 0.000 0.442 175 K N 0.145 120.590 120.400 0.075 0.000 2.426 175 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 175 K C 1.128 177.753 176.600 0.042 0.000 1.028 175 K CA 0.301 56.617 56.287 0.048 0.000 1.047 175 K CB 0.468 32.986 32.500 0.029 0.000 0.821 175 K HN 0.156 nan 8.250 nan 0.000 0.513 176 R N -0.024 120.509 120.500 0.055 0.000 3.091 176 R HA 0.353 4.693 4.340 -0.000 0.000 0.197 176 R C 0.957 177.290 176.300 0.056 0.000 1.554 176 R CA -0.724 55.407 56.100 0.052 0.000 0.895 176 R CB 0.242 30.576 30.300 0.058 0.000 2.235 176 R HN -0.159 nan 8.270 nan 0.000 0.512 177 R N 1.450 121.986 120.500 0.061 0.000 2.391 177 R HA 0.033 4.373 4.340 -0.000 0.000 0.225 177 R C -0.192 176.159 176.300 0.085 0.000 1.079 177 R CA 0.258 56.396 56.100 0.063 0.000 1.147 177 R CB -0.301 30.037 30.300 0.063 0.000 1.103 177 R HN 0.392 nan 8.270 nan 0.000 0.499 178 K N 0.199 120.656 120.400 0.094 0.000 2.960 178 K HA -0.238 4.082 4.320 -0.000 0.000 0.259 178 K C -0.561 176.143 176.600 0.172 0.000 1.025 178 K CA 1.013 57.370 56.287 0.116 0.000 0.756 178 K CB -1.030 31.519 32.500 0.082 0.000 1.221 178 K HN 0.299 nan 8.250 nan 0.000 0.483 179 H N -0.558 118.535 119.070 0.038 0.000 2.708 179 H HA 0.453 5.009 4.556 -0.000 0.000 0.320 179 H C -1.083 174.260 175.328 0.026 0.000 0.991 179 H CA -0.836 55.228 56.048 0.027 0.000 1.243 179 H CB 0.844 30.603 29.762 -0.005 0.000 1.446 179 H HN -0.069 nan 8.280 nan 0.000 0.502 180 V N 5.740 125.723 119.914 0.116 0.000 2.612 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 180 V C -0.408 175.577 176.094 -0.182 0.000 1.046 180 V CA -0.682 61.557 62.300 -0.101 0.000 0.946 180 V CB 1.960 33.682 31.823 -0.167 0.000 1.003 180 V HN 0.584 nan 8.190 nan 0.000 0.459 181 V N 3.649 123.449 119.914 -0.190 0.000 2.482 181 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 181 V C -0.063 175.989 176.094 -0.069 0.000 1.026 181 V CA -0.314 61.912 62.300 -0.124 0.000 0.856 181 V CB 2.024 33.809 31.823 -0.064 0.000 1.001 181 V HN 0.856 nan 8.190 nan 0.000 0.424 182 S N 3.776 119.475 115.700 -0.002 0.000 2.554 182 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 182 S C -0.590 174.055 174.600 0.076 0.000 1.242 182 S CA -0.365 57.913 58.200 0.130 0.000 1.051 182 S CB 1.322 64.728 63.200 0.344 0.000 0.986 182 S HN 0.502 nan 8.310 nan 0.000 0.502 183 V N 5.085 124.992 119.914 -0.012 0.000 2.531 183 V HA 0.547 4.666 4.120 -0.000 0.000 0.301 183 V C -0.745 175.219 176.094 -0.216 0.000 1.034 183 V CA -0.651 61.576 62.300 -0.121 0.000 0.865 183 V CB 1.691 33.405 31.823 -0.182 0.000 0.995 183 V HN 1.038 nan 8.190 nan 0.000 0.424 184 D N 4.071 124.402 120.400 -0.116 0.000 2.921 184 D HA 0.475 5.115 4.640 -0.000 0.000 0.329 184 D C -0.448 175.945 176.300 0.155 0.000 1.293 184 D CA -0.782 53.205 54.000 -0.022 0.000 0.964 184 D CB 1.513 42.324 40.800 0.018 0.000 1.435 184 D HN 0.170 nan 8.370 nan 0.000 0.548 185 K N -0.986 119.566 120.400 0.252 0.000 2.826 185 K HA 0.607 4.927 4.320 -0.000 0.000 0.206 185 K C 0.667 177.322 176.600 0.090 0.000 1.116 185 K CA 0.164 56.541 56.287 0.150 0.000 1.045 185 K CB 0.063 32.655 32.500 0.153 0.000 0.758 185 K HN 0.465 nan 8.250 nan 0.000 0.465 186 A N 0.974 123.968 122.820 0.290 0.000 2.139 186 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 186 A C 1.499 179.155 177.584 0.119 0.000 1.159 186 A CA 1.872 54.058 52.037 0.247 0.000 0.662 186 A CB -0.684 18.494 19.000 0.298 0.000 0.796 186 A HN 0.621 nan 8.150 nan 0.000 0.463 187 N N -0.452 118.141 118.700 -0.179 0.000 2.521 187 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 187 N C 0.789 176.187 175.510 -0.186 0.000 1.146 187 N CA 1.657 54.533 53.050 -0.291 0.000 0.893 187 N CB -0.021 37.977 38.487 -0.815 0.000 0.975 187 N HN 0.340 nan 8.380 nan 0.000 0.451 188 V N -0.875 118.961 119.914 -0.130 0.000 3.177 188 V HA 0.261 4.381 4.120 -0.000 0.000 0.220 188 V C 0.770 176.861 176.094 -0.006 0.000 1.395 188 V CA -0.139 62.121 62.300 -0.066 0.000 1.317 188 V CB 0.261 32.034 31.823 -0.083 0.000 1.148 188 V HN 0.002 nan 8.190 nan 0.000 0.499 189 L N 0.531 121.769 121.223 0.024 0.000 2.360 189 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 189 L C 1.262 178.185 176.870 0.087 0.000 1.057 189 L CA -0.354 54.519 54.840 0.055 0.000 0.803 189 L CB 1.106 43.207 42.059 0.070 0.000 1.207 189 L HN 0.070 nan 8.230 nan 0.000 0.445 190 E N 0.855 121.107 120.200 0.087 0.000 2.152 190 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 190 E C 1.877 178.589 176.600 0.187 0.000 0.983 190 E CA 0.575 57.044 56.400 0.116 0.000 0.818 190 E CB 0.014 29.761 29.700 0.080 0.000 0.758 190 E HN 0.458 nan 8.360 nan 0.000 0.467 191 V N 0.345 120.368 119.914 0.181 0.000 2.392 191 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 191 V C 2.054 178.359 176.094 0.352 0.000 1.059 191 V CA 2.119 64.587 62.300 0.279 0.000 1.051 191 V CB -0.680 31.272 31.823 0.216 0.000 0.658 191 V HN 0.464 nan 8.190 nan 0.000 0.455 192 G N -1.735 107.219 108.800 0.256 0.000 2.421 192 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 192 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 192 G C 1.538 176.594 174.900 0.261 0.000 1.143 192 G CA 0.575 45.827 45.100 0.253 0.000 0.784 192 G HN 0.487 nan 8.290 nan 0.000 0.541 193 E N -0.266 120.072 120.200 0.229 0.000 2.028 193 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 193 E C 2.090 178.813 176.600 0.206 0.000 0.988 193 E CA 0.600 57.111 56.400 0.185 0.000 0.799 193 E CB -0.230 29.566 29.700 0.160 0.000 0.755 193 E HN 0.381 nan 8.360 nan 0.000 0.447 194 F N 0.996 121.029 119.950 0.138 0.000 2.126 194 F HA -0.240 4.287 4.527 0.000 0.000 0.299 194 F C 2.163 178.051 175.800 0.147 0.000 1.096 194 F CA 1.574 59.648 58.000 0.123 0.000 1.255 194 F CB -0.327 38.750 39.000 0.127 0.000 0.997 194 F HN 0.225 nan 8.300 nan 0.000 0.479 195 W N 1.957 123.270 121.300 0.021 0.000 2.355 195 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 195 W C 2.580 179.017 176.519 -0.137 0.000 1.206 195 W CA 2.087 59.371 57.345 -0.101 0.000 1.284 195 W CB -0.800 28.659 29.460 -0.002 0.000 1.145 195 W HN 0.139 nan 8.180 nan 0.000 0.502 196 R N 1.582 122.236 120.500 0.256 0.000 2.083 196 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 196 R C 2.370 178.621 176.300 -0.082 0.000 1.137 196 R CA 3.005 59.137 56.100 0.054 0.000 0.951 196 R CB -0.757 29.489 30.300 -0.090 0.000 0.851 196 R HN 0.155 nan 8.270 nan 0.000 0.434 197 K N -0.919 119.416 120.400 -0.108 0.000 2.217 197 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 197 K C 1.641 178.130 176.600 -0.185 0.000 1.051 197 K CA 1.574 57.789 56.287 -0.120 0.000 0.952 197 K CB -0.091 32.353 32.500 -0.092 0.000 0.736 197 K HN 0.127 nan 8.250 nan 0.000 0.453 198 T N 1.655 116.004 114.554 -0.342 0.000 2.770 198 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 198 T C 2.140 176.689 174.700 -0.253 0.000 1.039 198 T CA 1.123 62.975 62.100 -0.414 0.000 1.142 198 T CB -0.149 68.288 68.868 -0.718 0.000 0.868 198 T HN -0.005 nan 8.240 nan 0.000 0.435 199 V N 1.415 121.189 119.914 -0.232 0.000 2.343 199 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 199 V C 2.495 178.675 176.094 0.142 0.000 1.051 199 V CA 1.658 63.929 62.300 -0.048 0.000 1.036 199 V CB -0.601 31.228 31.823 0.010 0.000 0.654 199 V HN 0.492 nan 8.190 nan 0.000 0.451 200 E N -0.209 120.079 120.200 0.147 0.000 2.070 200 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 200 E C 2.397 179.036 176.600 0.064 0.000 1.004 200 E CA 1.565 58.070 56.400 0.175 0.000 0.805 200 E CB -0.160 29.619 29.700 0.131 0.000 0.744 200 E HN 0.613 nan 8.360 nan 0.000 0.451 201 E N 0.445 120.644 120.200 -0.002 0.000 2.150 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 201 E C 2.118 178.701 176.600 -0.029 0.000 0.985 201 E CA 1.397 57.779 56.400 -0.031 0.000 0.814 201 E CB 0.187 29.845 29.700 -0.069 0.000 0.752 201 E HN 0.278 nan 8.360 nan 0.000 0.466 202 V N -1.259 118.651 119.914 -0.007 0.000 2.878 202 V HA 0.176 4.296 4.120 -0.000 0.000 0.250 202 V C 2.136 178.188 176.094 -0.070 0.000 1.075 202 V CA 1.503 63.812 62.300 0.015 0.000 1.096 202 V CB -0.310 31.557 31.823 0.074 0.000 0.724 202 V HN 0.209 nan 8.190 nan 0.000 0.467 203 G N -0.099 108.603 108.800 -0.164 0.000 2.535 203 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 203 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 203 G C 1.662 176.389 174.900 -0.288 0.000 1.122 203 G CA 0.660 45.390 45.100 -0.616 0.000 0.769 203 G HN 0.507 nan 8.290 nan 0.000 0.549 204 R N -0.058 120.361 120.500 -0.135 0.000 2.105 204 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 204 R C 2.617 178.830 176.300 -0.144 0.000 1.135 204 R CA 1.098 57.135 56.100 -0.104 0.000 0.967 204 R CB -0.411 29.847 30.300 -0.070 0.000 0.861 204 R HN 0.330 nan 8.270 nan 0.000 0.442 205 G N -1.299 107.398 108.800 -0.172 0.000 2.882 205 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 205 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 205 G C -0.166 174.324 174.900 -0.683 0.000 1.155 205 G CA 0.231 45.119 45.100 -0.353 0.000 0.800 205 G HN 0.300 nan 8.290 nan 0.000 0.524 206 Y N -0.934 119.187 120.300 -0.299 0.000 2.501 206 Y HA 0.286 4.836 4.550 -0.000 0.000 0.331 206 Y C -1.782 173.996 175.900 -0.203 0.000 0.950 206 Y CA -1.928 56.008 58.100 -0.274 0.000 1.120 206 Y CB 1.540 39.715 38.460 -0.475 0.000 1.154 206 Y HN 0.029 nan 8.280 nan 0.000 0.630 207 P HA -0.173 nan 4.420 nan 0.000 0.219 207 P C 1.141 178.436 177.300 -0.007 0.000 1.146 207 P CA 1.792 64.866 63.100 -0.042 0.000 0.808 207 P CB 0.283 31.949 31.700 -0.057 0.000 0.779 208 D N -1.065 119.340 120.400 0.009 0.000 2.371 208 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 208 D C 0.307 176.645 176.300 0.064 0.000 0.986 208 D CA 0.530 54.547 54.000 0.029 0.000 0.899 208 D CB -0.432 40.386 40.800 0.030 0.000 0.902 208 D HN 0.052 nan 8.370 nan 0.000 0.530 209 V N 0.768 120.742 119.914 0.099 0.000 2.459 209 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 209 V C 0.312 176.487 176.094 0.136 0.000 1.029 209 V CA -1.389 61.002 62.300 0.151 0.000 0.874 209 V CB 1.488 33.469 31.823 0.264 0.000 0.985 209 V HN 0.237 nan 8.190 nan 0.000 0.438 210 A N 5.605 128.502 122.820 0.127 0.000 2.347 210 A HA 0.625 4.945 4.320 -0.000 0.000 0.287 210 A C -0.444 177.275 177.584 0.224 0.000 1.199 210 A CA -0.178 51.913 52.037 0.090 0.000 0.851 210 A CB 0.063 19.007 19.000 -0.093 0.000 1.118 210 A HN 0.857 nan 8.150 nan 0.000 0.525 211 L N 2.508 123.822 121.223 0.152 0.000 2.325 211 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 211 L C 0.030 176.887 176.870 -0.022 0.000 1.054 211 L CA -0.197 54.711 54.840 0.113 0.000 0.804 211 L CB 1.246 43.368 42.059 0.105 0.000 1.200 211 L HN 0.785 nan 8.230 nan 0.000 0.436 212 E N 2.316 122.450 120.200 -0.110 0.000 2.356 212 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 212 E C -1.592 174.840 176.600 -0.280 0.000 0.904 212 E CA -0.864 55.456 56.400 -0.132 0.000 0.757 212 E CB 2.132 31.884 29.700 0.086 0.000 1.232 212 E HN 0.520 nan 8.360 nan 0.000 0.442 213 H N 1.598 120.678 119.070 0.016 0.000 2.524 213 H HA 0.459 5.015 4.556 -0.000 0.000 0.353 213 H C -0.418 174.831 175.328 -0.132 0.000 1.136 213 H CA -0.485 55.535 56.048 -0.048 0.000 1.193 213 H CB 1.851 31.573 29.762 -0.067 0.000 1.558 213 H HN 0.383 nan 8.280 nan 0.000 0.515 214 Q N 1.560 121.330 119.800 -0.049 0.000 2.462 214 Q HA 0.252 4.592 4.340 -0.000 0.000 0.285 214 Q C -1.275 174.596 176.000 -0.214 0.000 1.035 214 Q CA -0.909 54.803 55.803 -0.151 0.000 0.799 214 Q CB 2.828 31.573 28.738 0.012 0.000 1.452 214 Q HN 0.476 nan 8.270 nan 0.000 0.404 215 Y N 0.021 120.308 120.300 -0.023 0.000 2.323 215 Y HA 0.108 4.658 4.550 -0.000 0.000 0.331 215 Y C 1.289 177.055 175.900 -0.223 0.000 1.092 215 Y CA -0.509 57.523 58.100 -0.113 0.000 1.150 215 Y CB 1.022 39.436 38.460 -0.077 0.000 1.200 215 Y HN 0.548 nan 8.280 nan 0.000 0.472 216 V N 2.969 122.737 119.914 -0.244 0.000 2.311 216 V HA -0.364 3.756 4.120 -0.000 0.000 0.256 216 V C 1.667 177.566 176.094 -0.325 0.000 1.077 216 V CA 2.927 64.926 62.300 -0.501 0.000 1.067 216 V CB -0.259 30.838 31.823 -1.211 0.000 0.659 216 V HN 1.021 nan 8.190 nan 0.000 0.451 217 D N -0.153 120.113 120.400 -0.223 0.000 2.149 217 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 217 D C 2.121 178.321 176.300 -0.168 0.000 0.972 217 D CA 1.338 55.239 54.000 -0.165 0.000 0.835 217 D CB -0.295 40.435 40.800 -0.116 0.000 0.966 217 D HN 0.573 nan 8.370 nan 0.000 0.476 218 A N 1.165 123.906 122.820 -0.131 0.000 1.877 218 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 218 A C 2.289 179.633 177.584 -0.400 0.000 1.186 218 A CA 1.899 53.795 52.037 -0.236 0.000 0.620 218 A CB -0.630 18.355 19.000 -0.025 0.000 0.822 218 A HN 0.182 nan 8.150 nan 0.000 0.443 219 M N 0.271 119.754 119.600 -0.194 0.000 2.159 219 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 219 M C 2.080 178.244 176.300 -0.227 0.000 1.063 219 M CA 1.458 56.647 55.300 -0.184 0.000 1.110 219 M CB -0.667 31.807 32.600 -0.209 0.000 1.374 219 M HN 0.386 nan 8.290 nan 0.000 0.411 220 A N -0.532 122.158 122.820 -0.217 0.000 2.024 220 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 220 A C 2.296 179.788 177.584 -0.154 0.000 1.164 220 A CA 1.918 53.851 52.037 -0.173 0.000 0.643 220 A CB -0.745 18.164 19.000 -0.152 0.000 0.806 220 A HN 0.642 nan 8.150 nan 0.000 0.451 221 M N -2.087 117.389 119.600 -0.207 0.000 2.447 221 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 221 M C 1.749 177.992 176.300 -0.095 0.000 1.120 221 M CA 0.876 56.069 55.300 -0.178 0.000 1.166 221 M CB -0.219 32.233 32.600 -0.248 0.000 1.349 221 M HN 0.510 nan 8.290 nan 0.000 0.463 222 H N 0.096 119.155 119.070 -0.018 0.000 2.457 222 H HA 0.011 4.566 4.556 -0.000 0.000 0.294 222 H C 1.622 176.969 175.328 0.032 0.000 1.064 222 H CA 1.010 57.096 56.048 0.064 0.000 1.330 222 H CB -0.349 29.509 29.762 0.160 0.000 1.395 222 H HN 0.335 nan 8.280 nan 0.000 0.541 223 L N 0.636 121.838 121.223 -0.034 0.000 2.645 223 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 223 L C 0.936 177.797 176.870 -0.015 0.000 1.150 223 L CA 0.023 54.804 54.840 -0.097 0.000 0.911 223 L CB 0.397 42.321 42.059 -0.225 0.000 1.077 223 L HN 0.026 nan 8.230 nan 0.000 0.438 224 V N -2.163 117.765 119.914 0.024 0.000 3.408 224 V HA 0.052 4.172 4.120 -0.000 0.000 0.263 224 V C 1.879 178.004 176.094 0.050 0.000 1.503 224 V CA 0.148 62.461 62.300 0.021 0.000 1.046 224 V CB 0.689 32.511 31.823 -0.002 0.000 0.851 224 V HN 0.312 nan 8.190 nan 0.000 0.435 225 R N 1.625 122.177 120.500 0.087 0.000 2.156 225 R HA 0.078 4.417 4.340 -0.000 0.000 0.207 225 R C 0.545 176.914 176.300 0.115 0.000 1.040 225 R CA 1.376 57.536 56.100 0.099 0.000 1.013 225 R CB 0.454 30.830 30.300 0.127 0.000 0.931 225 R HN 0.498 nan 8.270 nan 0.000 0.465 226 S N -0.347 115.457 115.700 0.175 0.000 2.593 226 S HA 0.248 4.718 4.470 -0.000 0.000 0.178 226 S C -2.297 172.475 174.600 0.285 0.000 1.114 226 S CA -1.003 57.297 58.200 0.168 0.000 1.199 226 S CB 1.563 64.832 63.200 0.116 0.000 1.564 226 S HN 0.126 nan 8.310 nan 0.000 0.407 227 P HA -0.033 nan 4.420 nan 0.000 0.220 227 P C 1.421 178.869 177.300 0.246 0.000 1.148 227 P CA 1.217 64.471 63.100 0.256 0.000 0.803 227 P CB -0.065 31.695 31.700 0.100 0.000 0.782 228 A N 0.698 123.593 122.820 0.125 0.000 2.248 228 A HA -0.121 4.198 4.320 -0.000 0.000 0.210 228 A C 2.148 179.742 177.584 0.017 0.000 1.174 228 A CA 0.888 52.963 52.037 0.063 0.000 0.750 228 A CB -1.097 17.920 19.000 0.029 0.000 0.780 228 A HN 0.323 nan 8.150 nan 0.000 0.478 229 R N -2.182 118.290 120.500 -0.047 0.000 2.312 229 R HA 0.345 4.685 4.340 -0.000 0.000 0.205 229 R C -0.481 175.581 176.300 -0.397 0.000 0.904 229 R CA -0.173 55.769 56.100 -0.263 0.000 1.052 229 R CB -0.227 29.816 30.300 -0.429 0.000 1.014 229 R HN 0.269 nan 8.270 nan 0.000 0.503 230 F N -0.139 119.802 119.950 -0.014 0.000 2.450 230 F HA 0.379 4.906 4.527 -0.000 0.000 0.328 230 F C 0.780 176.549 175.800 -0.051 0.000 1.068 230 F CA -0.916 57.045 58.000 -0.064 0.000 1.007 230 F CB 1.468 40.413 39.000 -0.092 0.000 1.251 230 F HN -0.122 nan 8.300 nan 0.000 0.492 231 D N -0.438 120.022 120.400 0.099 0.000 3.041 231 D HA 0.222 4.862 4.640 -0.000 0.000 0.201 231 D C -0.947 175.365 176.300 0.021 0.000 1.432 231 D CA 0.464 54.497 54.000 0.055 0.000 1.469 231 D CB 0.348 41.185 40.800 0.061 0.000 1.051 231 D HN 0.078 nan 8.370 nan 0.000 0.203 232 V N 1.780 121.680 119.914 -0.023 0.000 2.439 232 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 232 V C -0.374 175.665 176.094 -0.091 0.000 1.039 232 V CA -0.636 61.632 62.300 -0.053 0.000 0.913 232 V CB 1.577 33.356 31.823 -0.073 0.000 0.983 232 V HN 0.151 nan 8.190 nan 0.000 0.460 233 V N 5.848 125.712 119.914 -0.085 0.000 2.407 233 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 233 V C -0.216 175.833 176.094 -0.075 0.000 1.018 233 V CA -0.560 61.681 62.300 -0.098 0.000 0.842 233 V CB 1.812 33.560 31.823 -0.125 0.000 0.996 233 V HN 0.607 nan 8.190 nan 0.000 0.426 234 V N 5.054 124.934 119.914 -0.058 0.000 2.547 234 V HA 0.893 5.013 4.120 -0.000 0.000 0.299 234 V C -0.046 176.112 176.094 0.107 0.000 1.040 234 V CA 0.451 62.766 62.300 0.025 0.000 0.913 234 V CB 2.177 33.997 31.823 -0.006 0.000 0.992 234 V HN 1.034 nan 8.190 nan 0.000 0.449 235 T N 2.968 117.609 114.554 0.145 0.000 2.693 235 T HA 0.572 4.922 4.350 -0.000 0.000 0.304 235 T C -0.054 174.549 174.700 -0.161 0.000 1.471 235 T CA 0.124 62.160 62.100 -0.107 0.000 0.993 235 T CB 1.157 69.955 68.868 -0.117 0.000 1.554 235 T HN 1.135 nan 8.240 nan 0.000 0.496 236 G N 0.914 109.397 108.800 -0.528 0.000 2.588 236 G HA2 0.246 4.205 3.960 -0.000 0.000 0.278 236 G HA3 0.246 4.205 3.960 -0.000 0.000 0.278 236 G C 0.980 175.899 174.900 0.032 0.000 1.307 236 G CA -0.126 44.856 45.100 -0.196 0.000 1.016 236 G HN 0.667 nan 8.290 nan 0.000 0.503 237 N N -0.790 117.974 118.700 0.107 0.000 2.013 237 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 237 N C 2.071 177.447 175.510 -0.222 0.000 1.051 237 N CA 0.881 53.920 53.050 -0.018 0.000 0.851 237 N CB -0.195 38.276 38.487 -0.027 0.000 1.044 237 N HN 0.363 nan 8.380 nan 0.000 0.422 238 I N 0.384 120.651 120.570 -0.504 0.000 2.252 238 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 238 I C 1.547 177.601 176.117 -0.105 0.000 1.102 238 I CA 0.993 61.980 61.300 -0.521 0.000 1.385 238 I CB -0.713 36.895 38.000 -0.652 0.000 1.064 238 I HN -0.003 nan 8.210 nan 0.000 0.414 239 F N 1.161 121.005 119.950 -0.176 0.000 2.234 239 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 239 F C 2.601 178.330 175.800 -0.118 0.000 1.087 239 F CA 0.945 58.856 58.000 -0.148 0.000 1.340 239 F CB -1.669 37.211 39.000 -0.200 0.000 1.031 239 F HN 0.103 nan 8.300 nan 0.000 0.500 240 G N -1.029 107.823 108.800 0.087 0.000 2.448 240 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 240 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 240 G C 1.584 176.511 174.900 0.045 0.000 1.135 240 G CA 0.652 45.777 45.100 0.041 0.000 0.784 240 G HN 0.218 nan 8.290 nan 0.000 0.543 241 D N 0.858 121.298 120.400 0.066 0.000 2.084 241 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 241 D C 2.656 178.996 176.300 0.067 0.000 0.985 241 D CA 0.645 54.700 54.000 0.091 0.000 0.826 241 D CB -0.036 40.861 40.800 0.162 0.000 0.978 241 D HN 0.352 nan 8.370 nan 0.000 0.456 242 I N 0.650 121.263 120.570 0.072 0.000 2.315 242 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 242 I C 2.544 178.661 176.117 0.001 0.000 1.117 242 I CA 0.522 61.849 61.300 0.045 0.000 1.404 242 I CB -0.214 37.825 38.000 0.064 0.000 1.071 242 I HN 0.017 nan 8.210 nan 0.000 0.419 243 L N 0.044 121.258 121.223 -0.014 0.000 2.044 243 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 243 L C 2.789 179.630 176.870 -0.049 0.000 1.075 243 L CA 1.122 55.926 54.840 -0.059 0.000 0.747 243 L CB -0.535 41.470 42.059 -0.090 0.000 0.903 243 L HN 0.179 nan 8.230 nan 0.000 0.435 244 S N 0.068 115.753 115.700 -0.025 0.000 2.359 244 S HA -0.262 4.208 4.470 -0.000 0.000 0.223 244 S C 1.523 176.112 174.600 -0.019 0.000 1.039 244 S CA 1.954 60.141 58.200 -0.022 0.000 1.042 244 S CB -0.399 62.798 63.200 -0.005 0.000 0.915 244 S HN 0.433 nan 8.310 nan 0.000 0.439 245 D N 0.641 121.038 120.400 -0.006 0.000 2.123 245 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 245 D C 1.867 178.158 176.300 -0.015 0.000 0.992 245 D CA 0.677 54.675 54.000 -0.003 0.000 0.833 245 D CB -0.175 40.630 40.800 0.009 0.000 0.954 245 D HN 0.169 nan 8.370 nan 0.000 0.455 246 L N 0.386 121.593 121.223 -0.026 0.000 2.027 246 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 246 L C 1.972 178.817 176.870 -0.041 0.000 1.074 246 L CA 1.825 56.643 54.840 -0.036 0.000 0.745 246 L CB -0.791 41.236 42.059 -0.054 0.000 0.898 246 L HN 0.011 nan 8.230 nan 0.000 0.433 247 A N -0.829 121.960 122.820 -0.051 0.000 1.930 247 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 247 A C 2.432 179.992 177.584 -0.039 0.000 1.175 247 A CA 1.619 53.625 52.037 -0.053 0.000 0.627 247 A CB -1.169 17.791 19.000 -0.066 0.000 0.815 247 A HN 0.661 nan 8.150 nan 0.000 0.443 248 S N 0.003 115.685 115.700 -0.031 0.000 2.528 248 S HA -0.082 4.388 4.470 -0.000 0.000 0.244 248 S C 1.489 176.079 174.600 -0.017 0.000 0.982 248 S CA 1.406 59.593 58.200 -0.022 0.000 0.953 248 S CB -0.756 62.437 63.200 -0.012 0.000 0.754 248 S HN 1.191 nan 8.310 nan 0.000 0.529 249 V N -1.650 118.253 119.914 -0.018 0.000 3.660 249 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 249 V C 1.691 177.776 176.094 -0.015 0.000 1.317 249 V CA 0.128 62.421 62.300 -0.012 0.000 1.097 249 V CB -0.451 31.366 31.823 -0.010 0.000 0.863 249 V HN 0.300 nan 8.190 nan 0.000 0.438 250 L N 0.771 121.980 121.223 -0.023 0.000 2.017 250 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 250 L C -1.311 175.542 176.870 -0.027 0.000 1.073 250 L CA 1.521 56.347 54.840 -0.023 0.000 0.745 250 L CB -2.007 40.034 42.059 -0.029 0.000 0.894 250 L HN 0.409 nan 8.230 nan 0.000 0.432 251 P HA 0.156 nan 4.420 nan 0.000 0.282 251 P C 1.059 178.350 177.300 -0.016 0.000 1.274 251 P CA 0.229 63.300 63.100 -0.049 0.000 0.770 251 P CB 0.777 32.422 31.700 -0.091 0.000 0.867 252 G N 3.381 112.180 108.800 -0.001 0.000 2.869 252 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 252 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 252 G C 0.684 175.592 174.900 0.014 0.000 1.134 252 G CA 1.397 46.505 45.100 0.012 0.000 0.748 252 G HN 0.683 nan 8.290 nan 0.000 0.644 253 S N -1.447 114.265 115.700 0.020 0.000 2.607 253 S HA 0.502 4.972 4.470 -0.000 0.000 0.303 253 S C 0.946 175.560 174.600 0.024 0.000 1.086 253 S CA -0.050 58.162 58.200 0.020 0.000 0.995 253 S CB 1.912 65.124 63.200 0.020 0.000 1.084 253 S HN 0.691 nan 8.310 nan 0.000 0.507 254 L N 3.711 124.949 121.223 0.025 0.000 2.109 254 L HA 0.351 4.691 4.340 -0.000 0.000 0.207 254 L C 2.113 179.024 176.870 0.067 0.000 1.086 254 L CA 2.217 57.081 54.840 0.039 0.000 0.760 254 L CB -1.068 41.015 42.059 0.040 0.000 0.910 254 L HN 0.855 nan 8.230 nan 0.000 0.437 255 G N 0.125 108.961 108.800 0.061 0.000 2.586 255 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 255 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 255 G C 1.140 176.103 174.900 0.106 0.000 1.128 255 G CA 0.702 45.859 45.100 0.094 0.000 0.774 255 G HN 0.469 nan 8.290 nan 0.000 0.543 256 L N 0.311 121.587 121.223 0.089 0.000 2.688 256 L HA 0.399 4.739 4.340 -0.000 0.000 0.234 256 L C -0.062 176.876 176.870 0.112 0.000 1.192 256 L CA -0.146 54.769 54.840 0.124 0.000 0.984 256 L CB 0.036 42.186 42.059 0.153 0.000 1.232 256 L HN 0.021 nan 8.230 nan 0.000 0.465 257 L N 2.472 123.747 121.223 0.087 0.000 2.294 257 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 257 L C -2.278 174.618 176.870 0.043 0.000 1.015 257 L CA -1.686 53.187 54.840 0.055 0.000 0.831 257 L CB 1.451 43.527 42.059 0.030 0.000 1.217 257 L HN -0.112 nan 8.230 nan 0.000 0.420 258 P HA 0.456 nan 4.420 nan 0.000 0.284 258 P C -0.922 176.391 177.300 0.022 0.000 1.292 258 P CA -0.529 62.600 63.100 0.049 0.000 0.800 258 P CB 1.921 33.678 31.700 0.093 0.000 1.188 259 S N -2.366 113.347 115.700 0.021 0.000 2.580 259 S HA 0.727 5.197 4.470 -0.000 0.000 0.281 259 S C -1.672 172.893 174.600 -0.059 0.000 1.129 259 S CA -0.770 57.413 58.200 -0.029 0.000 0.862 259 S CB 0.683 63.849 63.200 -0.057 0.000 1.090 259 S HN 0.700 nan 8.310 nan 0.000 0.451 260 A N 1.237 123.959 122.820 -0.163 0.000 2.498 260 A HA 0.923 5.243 4.320 -0.000 0.000 0.298 260 A C -0.604 176.733 177.584 -0.412 0.000 1.075 260 A CA -0.844 50.950 52.037 -0.406 0.000 0.714 260 A CB 1.944 20.715 19.000 -0.382 0.000 1.299 260 A HN 1.200 nan 8.150 nan 0.000 0.407 261 S N 1.294 116.678 115.700 -0.527 0.000 2.707 261 S HA 0.548 5.018 4.470 -0.000 0.000 0.312 261 S C -0.988 173.336 174.600 -0.459 0.000 1.116 261 S CA -0.454 57.508 58.200 -0.396 0.000 1.078 261 S CB 0.662 63.678 63.200 -0.307 0.000 0.997 261 S HN 0.497 nan 8.310 nan 0.000 0.477 262 L N 2.712 123.668 121.223 -0.445 0.000 2.334 262 L HA 0.943 5.283 4.340 -0.000 0.000 0.275 262 L C 0.898 177.353 176.870 -0.692 0.000 1.036 262 L CA 0.357 54.913 54.840 -0.473 0.000 0.807 262 L CB 1.118 42.944 42.059 -0.388 0.000 1.231 262 L HN 0.861 nan 8.230 nan 0.000 0.438 263 G N 1.762 110.191 108.800 -0.618 0.000 2.604 263 G HA2 0.195 4.155 3.960 -0.000 0.000 0.242 263 G HA3 0.195 4.155 3.960 -0.000 0.000 0.242 263 G C 0.073 174.847 174.900 -0.211 0.000 1.208 263 G CA -0.326 44.348 45.100 -0.711 0.000 0.912 263 G HN 0.406 nan 8.290 nan 0.000 0.502 264 R N 0.355 120.874 120.500 0.031 0.000 2.210 264 R HA 0.197 4.537 4.340 -0.000 0.000 0.203 264 R C 1.147 177.453 176.300 0.010 0.000 1.010 264 R CA 1.350 57.498 56.100 0.080 0.000 1.008 264 R CB -0.437 29.943 30.300 0.134 0.000 0.923 264 R HN 0.549 nan 8.270 nan 0.000 0.469 265 G N -0.250 108.533 108.800 -0.028 0.000 2.695 265 G HA2 0.157 4.117 3.960 -0.000 0.000 0.213 265 G HA3 0.157 4.117 3.960 -0.000 0.000 0.213 265 G C -0.916 173.945 174.900 -0.065 0.000 1.406 265 G CA -0.411 44.668 45.100 -0.035 0.000 1.049 265 G HN 0.121 nan 8.290 nan 0.000 0.573 266 T N 3.248 117.766 114.554 -0.060 0.000 2.784 266 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 266 T C -2.106 172.521 174.700 -0.123 0.000 0.942 266 T CA -0.387 61.673 62.100 -0.067 0.000 1.161 266 T CB 0.981 69.822 68.868 -0.044 0.000 0.885 266 T HN 0.266 nan 8.240 nan 0.000 0.534 267 P HA 0.134 nan 4.420 nan 0.000 0.265 267 P C -0.800 176.268 177.300 -0.386 0.000 1.193 267 P CA -0.171 62.762 63.100 -0.277 0.000 0.765 267 P CB 0.524 32.148 31.700 -0.127 0.000 0.823 268 V N 4.530 124.042 119.914 -0.670 0.000 2.495 268 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 268 V C -0.183 175.365 176.094 -0.909 0.000 1.031 268 V CA -0.345 61.614 62.300 -0.568 0.000 0.871 268 V CB 0.937 32.535 31.823 -0.375 0.000 0.988 268 V HN 0.324 nan 8.190 nan 0.000 0.432 269 F N 3.084 122.964 119.950 -0.118 0.000 2.493 269 F HA 0.742 5.269 4.527 -0.000 0.000 0.329 269 F C 0.189 175.932 175.800 -0.096 0.000 1.126 269 F CA -0.536 57.407 58.000 -0.095 0.000 0.937 269 F CB 1.920 40.886 39.000 -0.058 0.000 1.146 269 F HN 0.671 nan 8.300 nan 0.000 0.442 270 E N 2.532 122.742 120.200 0.016 0.000 2.390 270 E HA 0.544 4.894 4.350 -0.000 0.000 0.280 270 E C -3.324 173.229 176.600 -0.078 0.000 0.992 270 E CA -2.605 53.770 56.400 -0.041 0.000 0.790 270 E CB 2.379 32.025 29.700 -0.091 0.000 1.248 270 E HN 0.081 nan 8.360 nan 0.000 0.447 271 P HA -0.021 nan 4.420 nan 0.000 0.271 271 P C 0.244 177.395 177.300 -0.248 0.000 1.233 271 P CA -0.467 62.479 63.100 -0.257 0.000 0.789 271 P CB 0.650 31.967 31.700 -0.638 0.000 0.951 272 V N 0.108 119.928 119.914 -0.157 0.000 3.421 272 V HA 0.042 4.162 4.120 -0.000 0.000 0.316 272 V C 0.578 176.662 176.094 -0.017 0.000 1.347 272 V CA 0.369 62.626 62.300 -0.072 0.000 1.183 272 V CB -1.930 29.881 31.823 -0.020 0.000 1.092 272 V HN 0.674 nan 8.190 nan 0.000 0.433 273 H N -1.834 117.247 119.070 0.017 0.000 2.615 273 H HA 0.793 5.349 4.556 -0.000 0.000 0.346 273 H C 0.374 175.716 175.328 0.022 0.000 1.200 273 H CA -0.470 55.588 56.048 0.017 0.000 1.264 273 H CB 0.995 30.766 29.762 0.014 0.000 1.699 273 H HN 0.023 nan 8.280 nan 0.000 0.567 274 G N -0.629 108.374 108.800 0.339 0.000 2.532 274 G HA2 0.286 4.245 3.960 -0.000 0.000 0.291 274 G HA3 0.286 4.245 3.960 -0.000 0.000 0.291 274 G C 0.274 175.336 174.900 0.269 0.000 1.349 274 G CA -0.358 44.885 45.100 0.238 0.000 1.038 274 G HN 0.665 nan 8.290 nan 0.000 0.518 275 S N -0.051 115.745 115.700 0.160 0.000 2.453 275 S HA 0.180 4.650 4.470 -0.000 0.000 0.231 275 S C 1.763 176.411 174.600 0.080 0.000 1.005 275 S CA 0.880 59.162 58.200 0.137 0.000 0.949 275 S CB -0.251 63.034 63.200 0.141 0.000 0.774 275 S HN 1.883 nan 8.310 nan 0.000 0.510 276 A N 2.222 125.072 122.820 0.050 0.000 2.311 276 A HA -0.148 4.172 4.320 -0.000 0.000 0.284 276 A C -0.459 177.139 177.584 0.024 0.000 1.409 276 A CA 0.765 52.809 52.037 0.011 0.000 0.764 276 A CB -1.528 17.445 19.000 -0.045 0.000 1.095 276 A HN 0.468 nan 8.150 nan 0.000 0.369 277 P HA -0.176 nan 4.420 nan 0.000 0.217 277 P C 0.696 178.013 177.300 0.027 0.000 1.148 277 P CA 1.843 64.975 63.100 0.053 0.000 0.828 277 P CB -0.061 31.678 31.700 0.065 0.000 0.783 278 D N -0.008 120.400 120.400 0.014 0.000 2.277 278 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 278 D C 1.705 178.006 176.300 0.002 0.000 0.962 278 D CA 0.639 54.641 54.000 0.004 0.000 0.865 278 D CB -0.554 40.246 40.800 -0.001 0.000 0.939 278 D HN 0.384 nan 8.370 nan 0.000 0.510 279 I N -2.745 117.824 120.570 -0.001 0.000 3.928 279 I HA 0.416 4.586 4.170 -0.000 0.000 0.335 279 I C 0.518 176.635 176.117 -0.001 0.000 1.325 279 I CA -0.565 60.730 61.300 -0.007 0.000 1.107 279 I CB 0.123 38.109 38.000 -0.023 0.000 1.014 279 I HN -0.239 nan 8.210 nan 0.000 0.400 280 A N 1.310 124.138 122.820 0.013 0.000 2.386 280 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 280 A C 1.544 179.142 177.584 0.023 0.000 1.082 280 A CA 0.419 52.470 52.037 0.024 0.000 0.789 280 A CB -0.406 18.620 19.000 0.044 0.000 1.025 280 A HN 1.098 nan 8.150 nan 0.000 0.490 281 G N 0.693 109.510 108.800 0.028 0.000 2.233 281 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 281 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 281 G C 0.608 175.520 174.900 0.019 0.000 1.011 281 G CA 1.212 46.328 45.100 0.026 0.000 0.762 281 G HN 0.839 nan 8.290 nan 0.000 0.511 282 K N -0.729 119.679 120.400 0.013 0.000 2.358 282 K HA 0.439 4.759 4.320 -0.000 0.000 0.200 282 K C 2.048 178.654 176.600 0.009 0.000 1.030 282 K CA 0.785 57.077 56.287 0.009 0.000 1.097 282 K CB 0.154 32.655 32.500 0.002 0.000 0.862 282 K HN 1.105 nan 8.250 nan 0.000 0.534 283 G N 1.836 110.644 108.800 0.013 0.000 2.205 283 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.269 283 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.269 283 G C 0.826 175.732 174.900 0.010 0.000 0.977 283 G CA 1.031 46.141 45.100 0.017 0.000 0.652 283 G HN 0.486 nan 8.290 nan 0.000 0.539 284 I N -1.538 119.029 120.570 -0.004 0.000 3.728 284 I HA 0.734 4.904 4.170 -0.000 0.000 0.307 284 I C 1.440 177.531 176.117 -0.044 0.000 1.276 284 I CA 0.222 61.511 61.300 -0.017 0.000 1.285 284 I CB 0.117 38.106 38.000 -0.018 0.000 1.038 284 I HN 0.373 nan 8.210 nan 0.000 0.445 285 A N 2.167 124.960 122.820 -0.045 0.000 2.498 285 A HA 0.073 4.392 4.320 -0.000 0.000 0.239 285 A C 0.070 177.593 177.584 -0.103 0.000 1.068 285 A CA -0.015 51.974 52.037 -0.080 0.000 0.766 285 A CB -0.250 18.711 19.000 -0.064 0.000 1.003 285 A HN 0.654 nan 8.150 nan 0.000 0.497 286 N N 2.616 121.223 118.700 -0.154 0.000 2.422 286 N HA 0.319 5.059 4.740 -0.000 0.000 0.264 286 N C -1.769 173.652 175.510 -0.148 0.000 1.063 286 N CA -1.775 51.133 53.050 -0.235 0.000 0.959 286 N CB 1.090 39.424 38.487 -0.255 0.000 1.087 286 N HN 0.380 nan 8.380 nan 0.000 0.483 287 P HA 0.055 nan 4.420 nan 0.000 0.255 287 P C 0.882 178.227 177.300 0.076 0.000 1.248 287 P CA 0.272 63.392 63.100 0.033 0.000 0.807 287 P CB 0.347 32.116 31.700 0.115 0.000 1.150 288 T N 1.035 115.578 114.554 -0.017 0.000 2.620 288 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 288 T C 1.952 176.735 174.700 0.140 0.000 1.044 288 T CA 2.422 64.584 62.100 0.103 0.000 1.161 288 T CB -0.848 68.049 68.868 0.049 0.000 0.862 288 T HN 0.159 nan 8.240 nan 0.000 0.438 289 A N 0.973 123.871 122.820 0.131 0.000 1.972 289 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 289 A C 2.583 180.225 177.584 0.097 0.000 1.169 289 A CA 1.851 53.963 52.037 0.125 0.000 0.635 289 A CB -0.923 18.160 19.000 0.139 0.000 0.810 289 A HN 0.544 nan 8.150 nan 0.000 0.446 290 A N -0.068 122.817 122.820 0.109 0.000 1.872 290 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 290 A C 2.088 179.721 177.584 0.081 0.000 1.187 290 A CA 1.324 53.410 52.037 0.083 0.000 0.614 290 A CB -0.548 18.509 19.000 0.096 0.000 0.826 290 A HN 0.450 nan 8.150 nan 0.000 0.442 291 I N 0.004 120.636 120.570 0.104 0.000 2.163 291 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 291 I C 2.205 178.373 176.117 0.085 0.000 1.085 291 I CA 1.221 62.579 61.300 0.096 0.000 1.347 291 I CB -0.267 37.815 38.000 0.137 0.000 1.044 291 I HN 0.273 nan 8.210 nan 0.000 0.408 292 L N -0.402 120.888 121.223 0.111 0.000 2.362 292 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 292 L C 2.377 179.308 176.870 0.103 0.000 1.134 292 L CA 0.786 55.698 54.840 0.121 0.000 0.807 292 L CB -0.467 41.695 42.059 0.172 0.000 0.927 292 L HN 0.189 nan 8.230 nan 0.000 0.447 293 S N -0.347 115.407 115.700 0.090 0.000 2.470 293 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 293 S C 2.073 176.696 174.600 0.038 0.000 1.006 293 S CA 0.820 59.082 58.200 0.104 0.000 0.934 293 S CB 0.197 63.456 63.200 0.098 0.000 0.778 293 S HN 0.476 nan 8.310 nan 0.000 0.517 294 A N 1.236 124.061 122.820 0.009 0.000 1.975 294 A HA 0.420 4.740 4.320 -0.000 0.000 0.215 294 A C 2.205 179.748 177.584 -0.068 0.000 1.170 294 A CA 1.135 53.144 52.037 -0.047 0.000 0.656 294 A CB -0.693 18.301 19.000 -0.010 0.000 0.821 294 A HN 0.453 nan 8.150 nan 0.000 0.449 295 A N 0.068 122.880 122.820 -0.012 0.000 1.841 295 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 295 A C 2.206 179.778 177.584 -0.020 0.000 1.195 295 A CA 1.746 53.783 52.037 0.001 0.000 0.611 295 A CB -0.666 18.360 19.000 0.045 0.000 0.835 295 A HN 0.460 nan 8.150 nan 0.000 0.443 296 M N -1.254 118.367 119.600 0.035 0.000 2.143 296 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 296 M C 2.449 178.660 176.300 -0.149 0.000 1.071 296 M CA 2.030 57.422 55.300 0.153 0.000 1.088 296 M CB -0.484 32.277 32.600 0.269 0.000 1.360 296 M HN 0.603 nan 8.290 nan 0.000 0.404 297 M N 0.371 119.552 119.600 -0.698 0.000 2.099 297 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 297 M C 2.056 178.087 176.300 -0.449 0.000 1.067 297 M CA 1.709 56.183 55.300 -1.377 0.000 1.124 297 M CB -0.162 31.814 32.600 -1.041 0.000 1.353 297 M HN 0.265 nan 8.290 nan 0.000 0.410 298 L N 0.037 121.171 121.223 -0.149 0.000 1.989 298 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 298 L C 2.552 179.434 176.870 0.021 0.000 1.071 298 L CA 2.014 56.881 54.840 0.046 0.000 0.749 298 L CB -0.742 41.326 42.059 0.015 0.000 0.890 298 L HN 0.451 nan 8.230 nan 0.000 0.431 299 E N -0.391 119.776 120.200 -0.056 0.000 2.006 299 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 299 E C 2.097 178.599 176.600 -0.162 0.000 0.993 299 E CA 1.494 57.816 56.400 -0.129 0.000 0.808 299 E CB -0.121 29.438 29.700 -0.235 0.000 0.764 299 E HN 0.555 nan 8.360 nan 0.000 0.449 300 H N -0.690 118.369 119.070 -0.019 0.000 2.491 300 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 300 H C 1.498 176.810 175.328 -0.026 0.000 1.050 300 H CA 1.273 57.336 56.048 0.025 0.000 1.309 300 H CB 0.226 30.081 29.762 0.154 0.000 1.392 300 H HN 0.290 nan 8.280 nan 0.000 0.554 301 A N -0.551 122.215 122.820 -0.091 0.000 2.055 301 A HA 0.149 4.469 4.320 -0.000 0.000 0.205 301 A C 0.822 178.044 177.584 -0.604 0.000 1.235 301 A CA 0.200 51.998 52.037 -0.397 0.000 0.822 301 A CB 0.211 18.793 19.000 -0.696 0.000 0.903 301 A HN 0.257 nan 8.150 nan 0.000 0.473 302 F N -0.633 119.312 119.950 -0.007 0.000 2.688 302 F HA 0.406 4.933 4.527 -0.000 0.000 0.310 302 F C 1.789 177.579 175.800 -0.017 0.000 1.098 302 F CA 0.010 58.004 58.000 -0.011 0.000 1.228 302 F CB 0.392 39.375 39.000 -0.027 0.000 1.042 302 F HN 0.323 nan 8.300 nan 0.000 0.557 303 G N 0.897 109.745 108.800 0.081 0.000 2.257 303 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 303 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 303 G C 0.607 175.525 174.900 0.029 0.000 0.984 303 G CA 0.337 45.460 45.100 0.038 0.000 0.626 303 G HN 0.331 nan 8.290 nan 0.000 0.540 304 L N 1.951 123.209 121.223 0.057 0.000 2.450 304 L HA 0.167 4.507 4.340 -0.000 0.000 0.256 304 L C 2.029 178.897 176.870 -0.003 0.000 1.374 304 L CA -0.428 54.429 54.840 0.029 0.000 1.210 304 L CB -0.288 41.793 42.059 0.036 0.000 1.394 304 L HN 0.061 nan 8.230 nan 0.000 0.438 305 V N 0.755 120.657 119.914 -0.020 0.000 2.453 305 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 305 V C 2.130 178.212 176.094 -0.020 0.000 1.048 305 V CA 1.559 63.836 62.300 -0.038 0.000 1.049 305 V CB -0.341 31.456 31.823 -0.043 0.000 0.672 305 V HN 0.627 nan 8.190 nan 0.000 0.457 306 E N 0.315 120.508 120.200 -0.011 0.000 2.150 306 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 306 E C 2.101 178.697 176.600 -0.007 0.000 0.985 306 E CA 0.789 57.184 56.400 -0.007 0.000 0.814 306 E CB -0.225 29.473 29.700 -0.004 0.000 0.752 306 E HN 0.411 nan 8.360 nan 0.000 0.466 307 L N 0.043 121.263 121.223 -0.006 0.000 2.068 307 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 307 L C 2.197 179.064 176.870 -0.005 0.000 1.076 307 L CA 1.323 56.160 54.840 -0.005 0.000 0.753 307 L CB -0.500 41.558 42.059 -0.002 0.000 0.910 307 L HN 0.222 nan 8.230 nan 0.000 0.439 308 A N -0.135 122.681 122.820 -0.005 0.000 1.940 308 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 308 A C 2.269 179.856 177.584 0.006 0.000 1.176 308 A CA 1.686 53.723 52.037 -0.001 0.000 0.631 308 A CB -0.540 18.454 19.000 -0.010 0.000 0.814 308 A HN 0.376 nan 8.150 nan 0.000 0.446 309 R N -0.875 119.625 120.500 0.000 0.000 2.280 309 R HA -0.002 4.338 4.340 -0.000 0.000 0.207 309 R C 2.037 178.328 176.300 -0.016 0.000 1.043 309 R CA 1.254 57.356 56.100 0.003 0.000 1.006 309 R CB -0.099 30.202 30.300 0.002 0.000 0.885 309 R HN 0.590 nan 8.270 nan 0.000 0.467 310 K N -0.708 119.681 120.400 -0.019 0.000 2.137 310 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 310 K C 1.554 178.128 176.600 -0.042 0.000 1.052 310 K CA 0.680 56.948 56.287 -0.032 0.000 0.961 310 K CB 0.325 32.815 32.500 -0.017 0.000 0.741 310 K HN -0.018 nan 8.250 nan 0.000 0.452 311 V N 1.178 121.078 119.914 -0.024 0.000 2.591 311 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 311 V C 2.002 178.069 176.094 -0.045 0.000 1.053 311 V CA 1.561 63.848 62.300 -0.022 0.000 1.068 311 V CB -0.114 31.709 31.823 0.001 0.000 0.689 311 V HN 0.387 nan 8.190 nan 0.000 0.462 312 E N 0.217 120.398 120.200 -0.032 0.000 2.058 312 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 312 E C 1.801 178.298 176.600 -0.172 0.000 0.997 312 E CA 2.079 58.455 56.400 -0.040 0.000 0.801 312 E CB -0.049 29.678 29.700 0.046 0.000 0.746 312 E HN 0.685 nan 8.360 nan 0.000 0.450 313 D N -0.645 119.661 120.400 -0.156 0.000 2.123 313 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 313 D C 1.780 177.895 176.300 -0.309 0.000 0.976 313 D CA 1.230 55.092 54.000 -0.231 0.000 0.831 313 D CB -0.043 40.639 40.800 -0.197 0.000 0.974 313 D HN 0.269 nan 8.370 nan 0.000 0.469 314 A N 0.176 122.841 122.820 -0.259 0.000 1.940 314 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 314 A C 2.305 179.779 177.584 -0.183 0.000 1.176 314 A CA 1.136 53.035 52.037 -0.231 0.000 0.631 314 A CB -0.750 18.217 19.000 -0.055 0.000 0.814 314 A HN 0.154 nan 8.150 nan 0.000 0.446 315 V N -0.419 119.381 119.914 -0.191 0.000 2.323 315 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 315 V C 3.066 179.000 176.094 -0.267 0.000 1.041 315 V CA 1.814 64.012 62.300 -0.171 0.000 1.025 315 V CB -1.206 30.544 31.823 -0.122 0.000 0.656 315 V HN 0.623 nan 8.190 nan 0.000 0.451 316 A N -0.176 122.350 122.820 -0.491 0.000 1.883 316 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 316 A C 2.239 179.678 177.584 -0.241 0.000 1.186 316 A CA 2.441 54.146 52.037 -0.554 0.000 0.624 316 A CB -0.551 18.097 19.000 -0.586 0.000 0.822 316 A HN 0.498 nan 8.150 nan 0.000 0.444 317 K N -0.348 119.910 120.400 -0.236 0.000 2.009 317 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 317 K C 2.260 178.831 176.600 -0.048 0.000 1.049 317 K CA 1.493 57.691 56.287 -0.148 0.000 0.929 317 K CB -0.457 31.871 32.500 -0.287 0.000 0.714 317 K HN 0.448 nan 8.250 nan 0.000 0.440 318 A N 0.787 123.552 122.820 -0.091 0.000 1.917 318 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 318 A C 2.135 179.729 177.584 0.017 0.000 1.182 318 A CA 1.536 53.476 52.037 -0.163 0.000 0.633 318 A CB -0.762 17.888 19.000 -0.583 0.000 0.819 318 A HN 0.238 nan 8.150 nan 0.000 0.448 319 L N -1.175 120.125 121.223 0.128 0.000 2.046 319 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 319 L C 2.647 179.607 176.870 0.150 0.000 1.077 319 L CA 1.237 56.227 54.840 0.249 0.000 0.747 319 L CB -0.433 41.737 42.059 0.186 0.000 0.896 319 L HN 0.395 nan 8.230 nan 0.000 0.432 320 L N -1.175 120.098 121.223 0.084 0.000 2.007 320 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 320 L C 2.706 179.616 176.870 0.067 0.000 1.073 320 L CA 0.951 55.832 54.840 0.069 0.000 0.744 320 L CB -0.413 41.673 42.059 0.046 0.000 0.898 320 L HN 0.210 nan 8.230 nan 0.000 0.435 321 E N 0.168 120.402 120.200 0.057 0.000 1.995 321 E HA -0.155 4.195 4.350 -0.000 0.000 0.207 321 E C 0.455 177.091 176.600 0.060 0.000 1.016 321 E CA 1.656 58.089 56.400 0.054 0.000 0.865 321 E CB -0.255 29.479 29.700 0.057 0.000 0.797 321 E HN 0.298 nan 8.360 nan 0.000 0.491 322 T N 3.325 117.917 114.554 0.063 0.000 3.016 322 T HA 0.338 4.688 4.350 -0.000 0.000 0.335 322 T C -2.352 172.470 174.700 0.202 0.000 1.176 322 T CA -1.628 60.530 62.100 0.096 0.000 0.987 322 T CB 1.399 70.306 68.868 0.065 0.000 1.073 322 T HN 0.085 nan 8.240 nan 0.000 0.547 323 P HA 0.388 nan 4.420 nan 0.000 0.284 323 P C -2.836 174.550 177.300 0.144 0.000 1.253 323 P CA -1.975 61.237 63.100 0.186 0.000 0.800 323 P CB 0.658 32.427 31.700 0.114 0.000 0.961 324 P HA 0.174 nan 4.420 nan 0.000 0.274 324 P C -1.722 175.569 177.300 -0.015 0.000 1.256 324 P CA -1.653 61.431 63.100 -0.026 0.000 0.795 324 P CB -0.688 30.873 31.700 -0.232 0.000 1.038 325 P HA -0.225 nan 4.420 nan 0.000 0.214 325 P C 0.973 178.262 177.300 -0.019 0.000 1.163 325 P CA 1.837 64.929 63.100 -0.013 0.000 0.883 325 P CB -0.507 31.184 31.700 -0.015 0.000 0.788 326 D N -0.229 120.149 120.400 -0.038 0.000 2.357 326 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 326 D C 1.444 177.734 176.300 -0.016 0.000 0.973 326 D CA 0.754 54.735 54.000 -0.032 0.000 0.912 326 D CB -1.086 39.685 40.800 -0.049 0.000 0.900 326 D HN 0.254 nan 8.370 nan 0.000 0.501 327 L N -0.711 120.505 121.223 -0.010 0.000 3.066 327 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 327 L C 0.598 177.481 176.870 0.023 0.000 1.232 327 L CA 0.316 55.163 54.840 0.012 0.000 1.031 327 L CB 0.265 42.336 42.059 0.020 0.000 1.379 327 L HN 0.213 nan 8.230 nan 0.000 0.563 328 G N -0.025 108.785 108.800 0.016 0.000 2.546 328 G HA2 0.031 3.991 3.960 -0.000 0.000 0.285 328 G HA3 0.031 3.991 3.960 -0.000 0.000 0.285 328 G C 0.041 174.958 174.900 0.028 0.000 1.105 328 G CA -0.015 45.098 45.100 0.021 0.000 1.189 328 G HN 0.771 nan 8.290 nan 0.000 0.534 329 G N -1.222 107.593 108.800 0.026 0.000 2.559 329 G HA2 0.798 4.758 3.960 -0.000 0.000 0.291 329 G HA3 0.798 4.758 3.960 -0.000 0.000 0.291 329 G C 0.486 175.404 174.900 0.031 0.000 1.424 329 G CA 0.599 45.721 45.100 0.037 0.000 0.786 329 G HN 1.120 nan 8.290 nan 0.000 0.485 330 S N -0.551 115.172 115.700 0.040 0.000 2.497 330 S HA 0.399 4.869 4.470 -0.000 0.000 0.218 330 S C 1.336 175.965 174.600 0.047 0.000 1.023 330 S CA 0.631 58.852 58.200 0.035 0.000 0.913 330 S CB 0.584 63.802 63.200 0.031 0.000 0.800 330 S HN 1.550 nan 8.310 nan 0.000 0.505 331 A N 2.619 125.483 122.820 0.072 0.000 2.512 331 A HA 0.504 4.823 4.320 -0.000 0.000 0.278 331 A C 0.996 178.637 177.584 0.096 0.000 1.128 331 A CA 0.213 52.315 52.037 0.108 0.000 0.818 331 A CB -0.850 18.263 19.000 0.188 0.000 1.044 331 A HN 0.430 nan 8.150 nan 0.000 0.526 332 G N 2.081 110.926 108.800 0.075 0.000 2.653 332 G HA2 0.349 4.309 3.960 -0.000 0.000 0.265 332 G HA3 0.349 4.309 3.960 -0.000 0.000 0.265 332 G C 1.050 176.001 174.900 0.084 0.000 1.237 332 G CA 0.339 45.471 45.100 0.053 0.000 0.946 332 G HN 0.645 nan 8.290 nan 0.000 0.522 333 T N 0.056 114.641 114.554 0.052 0.000 2.565 333 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 333 T C 2.122 176.900 174.700 0.130 0.000 1.082 333 T CA 1.980 64.124 62.100 0.074 0.000 1.173 333 T CB -0.354 68.540 68.868 0.044 0.000 0.864 333 T HN 0.532 nan 8.240 nan 0.000 0.425 334 E N 1.146 121.401 120.200 0.091 0.000 2.070 334 E HA -0.109 4.240 4.350 -0.000 0.000 0.197 334 E C 2.315 178.967 176.600 0.087 0.000 1.004 334 E CA 1.534 57.983 56.400 0.080 0.000 0.805 334 E CB -0.736 28.997 29.700 0.054 0.000 0.744 334 E HN 0.507 nan 8.360 nan 0.000 0.451 335 A N -0.375 122.501 122.820 0.093 0.000 1.873 335 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 335 A C 2.239 179.886 177.584 0.105 0.000 1.186 335 A CA 1.419 53.504 52.037 0.081 0.000 0.616 335 A CB -0.966 18.080 19.000 0.076 0.000 0.823 335 A HN 0.423 nan 8.150 nan 0.000 0.442 336 F N 1.814 121.773 119.950 0.015 0.000 2.095 336 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 336 F C 2.509 178.321 175.800 0.021 0.000 1.104 336 F CA 2.455 60.467 58.000 0.020 0.000 1.232 336 F CB -0.620 38.393 39.000 0.022 0.000 0.987 336 F HN 0.256 nan 8.300 nan 0.000 0.475 337 T N 0.706 115.375 114.554 0.192 0.000 2.759 337 T HA -0.235 4.114 4.350 -0.000 0.000 0.269 337 T C 2.207 176.887 174.700 -0.033 0.000 1.042 337 T CA 1.289 63.437 62.100 0.080 0.000 1.140 337 T CB -1.073 67.866 68.868 0.119 0.000 0.864 337 T HN 0.409 nan 8.240 nan 0.000 0.455 338 A N 2.069 124.876 122.820 -0.023 0.000 1.859 338 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 338 A C 2.579 180.102 177.584 -0.103 0.000 1.198 338 A CA 2.331 54.340 52.037 -0.048 0.000 0.629 338 A CB -1.546 17.435 19.000 -0.032 0.000 0.830 338 A HN 0.512 nan 8.150 nan 0.000 0.446 339 T N -0.632 113.832 114.554 -0.150 0.000 2.946 339 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 339 T C 1.653 176.254 174.700 -0.166 0.000 1.104 339 T CA 1.386 63.374 62.100 -0.185 0.000 1.114 339 T CB -0.238 68.499 68.868 -0.219 0.000 0.867 339 T HN 0.198 nan 8.240 nan 0.000 0.513 340 V N 1.799 121.596 119.914 -0.194 0.000 2.492 340 V HA -0.050 4.070 4.120 -0.000 0.000 0.241 340 V C 2.473 178.556 176.094 -0.019 0.000 1.041 340 V CA 1.430 63.662 62.300 -0.113 0.000 1.057 340 V CB -0.392 31.329 31.823 -0.171 0.000 0.711 340 V HN 0.558 nan 8.190 nan 0.000 0.468 341 E N 2.085 122.264 120.200 -0.035 0.000 2.338 341 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 341 E C 1.852 178.436 176.600 -0.028 0.000 1.007 341 E CA 1.369 57.761 56.400 -0.013 0.000 0.849 341 E CB -0.539 29.155 29.700 -0.009 0.000 0.774 341 E HN 0.479 nan 8.360 nan 0.000 0.506 342 A N 0.842 123.616 122.820 -0.076 0.000 1.845 342 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 342 A C 1.888 179.396 177.584 -0.127 0.000 1.195 342 A CA 1.306 53.252 52.037 -0.151 0.000 0.616 342 A CB -0.900 17.932 19.000 -0.280 0.000 0.832 342 A HN 0.277 nan 8.150 nan 0.000 0.443 343 F N 0.391 120.300 119.950 -0.068 0.000 2.075 343 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 343 F C 2.000 177.771 175.800 -0.049 0.000 1.113 343 F CA 1.380 59.344 58.000 -0.060 0.000 1.218 343 F CB -0.974 37.981 39.000 -0.076 0.000 0.984 343 F HN 0.157 nan 8.300 nan 0.000 0.472 344 T N 0.000 114.650 114.554 0.159 0.000 3.816 344 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 344 T CA 0.000 62.145 62.100 0.075 0.000 1.349 344 T CB 0.000 68.894 68.868 0.043 0.000 0.612 344 T HN 0.000 nan 8.240 nan 0.000 0.658