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 1ub3_1_C DATA FIRST_RESID 2 DATA SEQUENCE DLAAHIDHTL LKPTATLEEV AKAAEEALEY GFYGLCIPPS YVAWVRARYP DATA SEQUENCE HAPFRLVTVV GFPLGYQEKE VKALEAALAC ARGADEVDMV LHLGRAKAGD DATA SEQUENCE LDYLEAEVRA VREAVPQAVL KVILETGYFS PEEIARLAEA AIRGGADFLK DATA SEQUENCE TSTGFGPRGA SLEDVALLVR VAQGRAQVKA AGGIRDRETA LRMLKAGASR DATA SEQUENCE LGTSSGVALV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.392 176.300 0.154 0.000 2.045 2 D CA 0.000 54.055 54.000 0.091 0.000 0.868 2 D CB 0.000 40.832 40.800 0.053 0.000 0.688 3 L N 1.628 122.948 121.223 0.162 0.000 2.093 3 L HA 0.101 4.441 4.340 0.000 0.000 0.208 3 L C 2.545 179.557 176.870 0.237 0.000 1.085 3 L CA 2.735 57.708 54.840 0.220 0.000 0.755 3 L CB -1.032 41.116 42.059 0.149 0.000 0.904 3 L HN 0.678 nan 8.230 nan 0.000 0.435 4 A N -0.354 122.589 122.820 0.205 0.000 1.978 4 A HA -0.135 4.185 4.320 0.000 0.000 0.220 4 A C 2.307 180.057 177.584 0.276 0.000 1.170 4 A CA 1.550 53.773 52.037 0.310 0.000 0.636 4 A CB -1.068 17.965 19.000 0.055 0.000 0.810 4 A HN 0.551 nan 8.150 nan 0.000 0.448 5 A N -1.992 120.896 122.820 0.113 0.000 2.239 5 A HA -0.023 4.297 4.320 0.000 0.000 0.209 5 A C 1.448 178.936 177.584 -0.161 0.000 1.171 5 A CA 0.982 53.030 52.037 0.017 0.000 0.768 5 A CB -0.547 18.383 19.000 -0.117 0.000 0.790 5 A HN 0.656 nan 8.150 nan 0.000 0.478 6 H N -1.552 117.601 119.070 0.138 0.000 2.923 6 H HA 0.367 4.923 4.556 0.000 0.000 0.268 6 H C -0.419 174.936 175.328 0.045 0.000 1.148 6 H CA -0.197 55.868 56.048 0.029 0.000 1.146 6 H CB 0.467 30.243 29.762 0.023 0.000 1.607 6 H HN 0.349 nan 8.280 nan 0.000 0.566 7 I N 1.771 122.472 120.570 0.218 0.000 2.377 7 I HA 0.093 4.263 4.170 0.000 0.000 0.293 7 I C -0.329 175.858 176.117 0.116 0.000 0.987 7 I CA -0.623 60.754 61.300 0.128 0.000 1.185 7 I CB 1.793 39.833 38.000 0.066 0.000 1.341 7 I HN -0.166 nan 8.210 nan 0.000 0.455 8 D N 4.919 125.335 120.400 0.027 0.000 2.428 8 D HA 0.095 4.735 4.640 0.000 0.000 0.221 8 D C 0.022 176.273 176.300 -0.081 0.000 1.123 8 D CA -0.029 53.980 54.000 0.016 0.000 0.869 8 D CB 0.338 41.123 40.800 -0.025 0.000 1.032 8 D HN 0.390 nan 8.370 nan 0.000 0.506 9 H N 2.278 121.178 119.070 -0.283 0.000 3.026 9 H HA 0.101 4.657 4.556 0.000 0.000 0.289 9 H C -0.494 174.673 175.328 -0.268 0.000 1.022 9 H CA 0.275 56.043 56.048 -0.466 0.000 1.477 9 H CB 0.495 29.905 29.762 -0.588 0.000 1.510 9 H HN 0.152 nan 8.280 nan 0.000 0.535 10 T N 6.407 120.715 114.554 -0.410 0.000 2.824 10 T HA 0.320 4.670 4.350 0.000 0.000 0.280 10 T C -0.566 173.922 174.700 -0.355 0.000 0.995 10 T CA -0.779 61.127 62.100 -0.322 0.000 1.009 10 T CB 1.469 70.232 68.868 -0.174 0.000 0.955 10 T HN 0.416 nan 8.240 nan 0.000 0.452 11 L N 4.185 125.255 121.223 -0.255 0.000 2.529 11 L HA 0.491 4.831 4.340 0.000 0.000 0.260 11 L C -0.749 176.071 176.870 -0.085 0.000 0.997 11 L CA 0.009 54.738 54.840 -0.186 0.000 0.885 11 L CB 0.517 42.442 42.059 -0.223 0.000 1.185 11 L HN 0.709 nan 8.230 nan 0.000 0.442 12 L N 4.001 125.230 121.223 0.010 0.000 3.184 12 L HA 0.264 4.604 4.340 0.000 0.000 0.283 12 L C 0.482 177.512 176.870 0.268 0.000 1.218 12 L CA -0.504 54.404 54.840 0.114 0.000 1.028 12 L CB 0.219 42.367 42.059 0.147 0.000 1.400 12 L HN 0.531 nan 8.230 nan 0.000 0.591 13 K N 0.137 120.649 120.400 0.187 0.000 2.382 13 K HA 0.179 4.499 4.320 0.000 0.000 0.275 13 K C -1.749 174.953 176.600 0.171 0.000 1.009 13 K CA -1.151 55.266 56.287 0.218 0.000 0.970 13 K CB 0.425 32.983 32.500 0.096 0.000 0.934 13 K HN -0.243 nan 8.250 nan 0.000 0.479 14 P HA -0.217 nan 4.420 nan 0.000 0.216 14 P C 0.923 178.278 177.300 0.092 0.000 1.150 14 P CA 1.572 64.742 63.100 0.115 0.000 0.843 14 P CB -0.208 31.554 31.700 0.102 0.000 0.787 15 T N -3.837 110.763 114.554 0.077 0.000 3.188 15 T HA 0.472 4.822 4.350 0.000 0.000 0.250 15 T C 0.802 175.529 174.700 0.046 0.000 1.077 15 T CA -0.299 61.836 62.100 0.058 0.000 0.967 15 T CB -0.830 68.061 68.868 0.038 0.000 1.006 15 T HN 0.123 nan 8.240 nan 0.000 0.552 16 A N 2.711 125.560 122.820 0.047 0.000 2.561 16 A HA 0.452 4.773 4.320 0.000 0.000 0.251 16 A C 1.049 178.607 177.584 -0.044 0.000 1.062 16 A CA -0.060 51.962 52.037 -0.025 0.000 0.761 16 A CB -0.365 18.603 19.000 -0.053 0.000 0.986 16 A HN 0.687 nan 8.150 nan 0.000 0.510 17 T N 0.768 115.251 114.554 -0.119 0.000 2.881 17 T HA 0.392 4.742 4.350 0.000 0.000 0.278 17 T C 1.124 175.599 174.700 -0.375 0.000 0.982 17 T CA -0.261 61.767 62.100 -0.120 0.000 0.989 17 T CB 0.627 69.446 68.868 -0.083 0.000 1.058 17 T HN 0.606 nan 8.240 nan 0.000 0.529 18 L N 0.455 121.502 121.223 -0.295 0.000 2.079 18 L HA 0.004 4.344 4.340 0.000 0.000 0.210 18 L C 2.647 179.202 176.870 -0.526 0.000 1.081 18 L CA 2.048 56.581 54.840 -0.511 0.000 0.752 18 L CB -1.080 40.784 42.059 -0.325 0.000 0.896 18 L HN 0.976 nan 8.230 nan 0.000 0.433 19 E N -0.517 119.495 120.200 -0.313 0.000 2.077 19 E HA -0.263 4.087 4.350 0.000 0.000 0.193 19 E C 1.923 178.403 176.600 -0.201 0.000 0.989 19 E CA 1.591 57.859 56.400 -0.220 0.000 0.800 19 E CB -0.101 29.526 29.700 -0.123 0.000 0.746 19 E HN 0.683 nan 8.360 nan 0.000 0.452 20 E N -0.137 119.934 120.200 -0.215 0.000 2.150 20 E HA -0.130 4.221 4.350 0.000 0.000 0.193 20 E C 2.186 178.657 176.600 -0.216 0.000 0.985 20 E CA 0.985 57.279 56.400 -0.176 0.000 0.814 20 E CB 0.209 29.813 29.700 -0.160 0.000 0.752 20 E HN 0.153 nan 8.360 nan 0.000 0.466 21 V N 1.330 121.024 119.914 -0.366 0.000 2.358 21 V HA -0.240 3.880 4.120 0.000 0.000 0.246 21 V C 2.316 178.322 176.094 -0.147 0.000 1.047 21 V CA 1.765 63.859 62.300 -0.344 0.000 1.035 21 V CB -0.575 30.874 31.823 -0.622 0.000 0.658 21 V HN 0.300 nan 8.190 nan 0.000 0.452 22 A N -0.050 122.642 122.820 -0.213 0.000 1.902 22 A HA -0.284 4.036 4.320 0.000 0.000 0.217 22 A C 2.329 180.001 177.584 0.147 0.000 1.181 22 A CA 2.278 54.357 52.037 0.070 0.000 0.623 22 A CB -0.489 18.489 19.000 -0.037 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.443 23 K N -0.316 120.109 120.400 0.042 0.000 2.057 23 K HA -0.065 4.255 4.320 0.000 0.000 0.207 23 K C 2.104 178.767 176.600 0.105 0.000 1.049 23 K CA 1.253 57.585 56.287 0.074 0.000 0.931 23 K CB -0.337 32.182 32.500 0.033 0.000 0.714 23 K HN 0.349 nan 8.250 nan 0.000 0.440 24 A N 0.968 123.817 122.820 0.050 0.000 1.930 24 A HA -0.062 4.258 4.320 0.000 0.000 0.217 24 A C 2.317 179.951 177.584 0.084 0.000 1.175 24 A CA 1.725 53.803 52.037 0.068 0.000 0.627 24 A CB -0.756 18.167 19.000 -0.128 0.000 0.815 24 A HN 0.486 nan 8.150 nan 0.000 0.443 25 A N -0.133 122.705 122.820 0.030 0.000 1.902 25 A HA -0.158 4.162 4.320 0.000 0.000 0.217 25 A C 1.892 179.447 177.584 -0.048 0.000 1.181 25 A CA 1.663 53.646 52.037 -0.091 0.000 0.623 25 A CB -0.512 18.614 19.000 0.210 0.000 0.818 25 A HN 0.619 nan 8.150 nan 0.000 0.443 26 E N -0.240 120.025 120.200 0.108 0.000 2.110 26 E HA -0.192 4.158 4.350 0.000 0.000 0.193 26 E C 1.973 178.623 176.600 0.084 0.000 0.988 26 E CA 1.378 57.844 56.400 0.110 0.000 0.804 26 E CB -0.142 29.654 29.700 0.161 0.000 0.745 26 E HN 0.746 nan 8.360 nan 0.000 0.458 27 E N 0.476 120.775 120.200 0.165 0.000 2.106 27 E HA -0.146 4.204 4.350 0.000 0.000 0.192 27 E C 2.095 178.830 176.600 0.225 0.000 0.984 27 E CA 0.796 57.362 56.400 0.276 0.000 0.806 27 E CB -0.090 29.854 29.700 0.406 0.000 0.750 27 E HN 0.228 nan 8.360 nan 0.000 0.458 28 A N 1.286 124.229 122.820 0.204 0.000 1.902 28 A HA -0.177 4.143 4.320 0.000 0.000 0.217 28 A C 2.166 179.813 177.584 0.104 0.000 1.181 28 A CA 1.113 53.267 52.037 0.194 0.000 0.623 28 A CB -0.477 18.377 19.000 -0.244 0.000 0.818 28 A HN 0.232 nan 8.150 nan 0.000 0.443 29 L N -0.021 121.257 121.223 0.091 0.000 2.005 29 L HA -0.093 4.247 4.340 0.000 0.000 0.207 29 L C 2.276 179.097 176.870 -0.081 0.000 1.072 29 L CA 2.705 57.578 54.840 0.055 0.000 0.744 29 L CB -0.755 41.303 42.059 -0.001 0.000 0.895 29 L HN 0.585 nan 8.230 nan 0.000 0.433 30 E N -1.284 118.823 120.200 -0.156 0.000 2.058 30 E HA -0.274 4.076 4.350 0.000 0.000 0.194 30 E C 1.784 178.078 176.600 -0.510 0.000 0.997 30 E CA 1.814 58.004 56.400 -0.350 0.000 0.801 30 E CB -0.303 29.102 29.700 -0.492 0.000 0.746 30 E HN 0.694 nan 8.360 nan 0.000 0.450 31 Y N -0.831 119.242 120.300 -0.378 0.000 2.466 31 Y HA 0.255 4.805 4.550 0.000 0.000 0.272 31 Y C 1.256 176.777 175.900 -0.631 0.000 1.169 31 Y CA 0.273 58.015 58.100 -0.596 0.000 1.285 31 Y CB 0.978 38.834 38.460 -1.006 0.000 1.078 31 Y HN 0.221 nan 8.280 nan 0.000 0.523 32 G N 0.390 109.000 108.800 -0.317 0.000 2.225 32 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 32 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 32 G C -0.317 174.527 174.900 -0.095 0.000 1.060 32 G CA -0.457 44.546 45.100 -0.162 0.000 0.833 32 G HN 0.141 nan 8.290 nan 0.000 0.498 33 F N -0.771 119.226 119.950 0.078 0.000 2.471 33 F HA 0.395 4.922 4.527 0.000 0.000 0.353 33 F C 1.631 177.514 175.800 0.138 0.000 1.113 33 F CA -0.630 57.418 58.000 0.081 0.000 1.262 33 F CB 0.384 39.395 39.000 0.017 0.000 1.146 33 F HN 0.168 nan 8.300 nan 0.000 0.578 34 Y N 1.725 122.177 120.300 0.253 0.000 2.165 34 Y HA 0.055 4.605 4.550 0.000 0.000 0.286 34 Y C 1.240 177.255 175.900 0.191 0.000 1.155 34 Y CA 1.440 59.636 58.100 0.160 0.000 1.164 34 Y CB -0.252 38.263 38.460 0.091 0.000 0.978 34 Y HN 0.504 nan 8.280 nan 0.000 0.513 35 G N -0.681 108.317 108.800 0.331 0.000 2.642 35 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 35 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 35 G C -2.387 172.568 174.900 0.092 0.000 1.341 35 G CA -0.729 44.499 45.100 0.213 0.000 0.916 35 G HN 0.126 nan 8.290 nan 0.000 0.474 36 L N 0.653 121.867 121.223 -0.015 0.000 2.372 36 L HA 0.673 5.013 4.340 0.000 0.000 0.274 36 L C -0.743 176.069 176.870 -0.096 0.000 0.988 36 L CA -0.806 53.926 54.840 -0.181 0.000 0.833 36 L CB 1.418 43.138 42.059 -0.565 0.000 1.236 36 L HN 0.593 nan 8.230 nan 0.000 0.410 37 C N 7.487 126.714 119.300 -0.122 0.000 2.271 37 C HA 0.839 5.299 4.460 0.000 0.000 0.323 37 C C -0.091 174.819 174.990 -0.132 0.000 1.245 37 C CA -0.531 58.420 59.018 -0.112 0.000 1.548 37 C CB -1.117 26.547 27.740 -0.126 0.000 2.214 37 C HN 0.744 nan 8.230 nan 0.000 0.477 38 I N 4.107 124.628 120.570 -0.081 0.000 3.206 38 I HA 0.784 4.954 4.170 0.000 0.000 0.313 38 I C -2.843 173.273 176.117 -0.002 0.000 1.103 38 I CA -3.193 58.078 61.300 -0.048 0.000 0.985 38 I CB -0.008 37.987 38.000 -0.009 0.000 1.240 38 I HN 0.254 nan 8.210 nan 0.000 0.464 39 P HA 0.160 nan 4.420 nan 0.000 0.267 39 P C -2.055 175.299 177.300 0.090 0.000 1.200 39 P CA -0.843 62.313 63.100 0.093 0.000 0.772 39 P CB -0.096 31.739 31.700 0.224 0.000 0.855 40 P HA -0.202 nan 4.420 nan 0.000 0.216 40 P C 0.996 178.294 177.300 -0.004 0.000 1.150 40 P CA 1.829 64.933 63.100 0.008 0.000 0.843 40 P CB -0.412 31.282 31.700 -0.010 0.000 0.787 41 S N -2.675 112.975 115.700 -0.084 0.000 2.603 41 S HA -0.052 4.418 4.470 0.000 0.000 0.229 41 S C 1.314 175.753 174.600 -0.268 0.000 0.972 41 S CA 0.245 58.323 58.200 -0.202 0.000 0.935 41 S CB -1.235 61.768 63.200 -0.327 0.000 0.769 41 S HN 0.225 nan 8.310 nan 0.000 0.536 42 Y N -0.163 120.171 120.300 0.056 0.000 2.481 42 Y HA 0.368 4.918 4.550 0.000 0.000 0.247 42 Y C 1.969 177.974 175.900 0.176 0.000 1.151 42 Y CA -0.477 57.688 58.100 0.107 0.000 1.238 42 Y CB 0.344 38.838 38.460 0.057 0.000 1.179 42 Y HN 0.104 nan 8.280 nan 0.000 0.524 43 V N 0.196 120.251 119.914 0.235 0.000 2.295 43 V HA -0.361 3.760 4.120 0.000 0.000 0.246 43 V C 2.488 178.696 176.094 0.189 0.000 1.049 43 V CA 2.176 64.591 62.300 0.191 0.000 1.024 43 V CB -0.975 30.914 31.823 0.110 0.000 0.648 43 V HN 0.500 nan 8.190 nan 0.000 0.447 44 A N -1.126 121.789 122.820 0.158 0.000 1.908 44 A HA -0.307 4.013 4.320 0.000 0.000 0.218 44 A C 1.968 179.642 177.584 0.150 0.000 1.181 44 A CA 2.190 54.299 52.037 0.121 0.000 0.627 44 A CB -0.952 18.105 19.000 0.095 0.000 0.818 44 A HN 0.754 nan 8.150 nan 0.000 0.445 45 W N 0.454 121.811 121.300 0.095 0.000 2.379 45 W HA -0.153 4.507 4.660 -0.000 0.000 0.307 45 W C 2.025 178.610 176.519 0.110 0.000 1.200 45 W CA 2.213 59.618 57.345 0.100 0.000 1.297 45 W CB -0.279 29.272 29.460 0.152 0.000 1.140 45 W HN 0.101 nan 8.180 nan 0.000 0.507 46 V N 1.493 121.648 119.914 0.401 0.000 2.343 46 V HA -0.313 3.807 4.120 0.000 0.000 0.247 46 V C 2.602 178.750 176.094 0.090 0.000 1.051 46 V CA 2.313 64.795 62.300 0.303 0.000 1.036 46 V CB -1.052 31.049 31.823 0.462 0.000 0.654 46 V HN 0.238 nan 8.190 nan 0.000 0.451 47 R N 0.327 120.865 120.500 0.064 0.000 2.081 47 R HA -0.155 4.185 4.340 0.000 0.000 0.235 47 R C 2.280 178.502 176.300 -0.131 0.000 1.131 47 R CA 1.709 57.803 56.100 -0.010 0.000 0.960 47 R CB -0.400 29.898 30.300 -0.004 0.000 0.856 47 R HN 0.483 nan 8.270 nan 0.000 0.436 48 A N 0.943 123.642 122.820 -0.203 0.000 1.933 48 A HA -0.180 4.140 4.320 0.000 0.000 0.218 48 A C 2.173 179.512 177.584 -0.408 0.000 1.175 48 A CA 1.502 53.374 52.037 -0.275 0.000 0.628 48 A CB -0.417 18.419 19.000 -0.275 0.000 0.814 48 A HN 0.287 nan 8.150 nan 0.000 0.444 49 R N -1.364 118.744 120.500 -0.654 0.000 2.073 49 R HA -0.019 4.321 4.340 0.000 0.000 0.229 49 R C -0.430 175.398 176.300 -0.786 0.000 1.120 49 R CA 1.163 56.741 56.100 -0.870 0.000 0.967 49 R CB -0.369 29.084 30.300 -1.411 0.000 0.862 49 R HN 0.521 nan 8.270 nan 0.000 0.436 50 Y N 0.435 120.612 120.300 -0.206 0.000 2.658 50 Y HA 0.349 4.899 4.550 0.000 0.000 0.362 50 Y C -1.741 174.041 175.900 -0.197 0.000 1.017 50 Y CA -2.205 55.806 58.100 -0.148 0.000 1.134 50 Y CB 1.667 40.076 38.460 -0.086 0.000 1.144 50 Y HN 0.140 nan 8.280 nan 0.000 0.655 51 P HA -0.170 nan 4.420 nan 0.000 0.220 51 P C 0.173 177.193 177.300 -0.467 0.000 1.148 51 P CA 1.694 64.611 63.100 -0.305 0.000 0.803 51 P CB 0.466 31.945 31.700 -0.368 0.000 0.782 52 H N -0.702 118.322 119.070 -0.078 0.000 2.534 52 H HA 0.483 5.039 4.556 0.000 0.000 0.250 52 H C 0.385 175.608 175.328 -0.176 0.000 1.256 52 H CA -0.802 55.181 56.048 -0.107 0.000 1.000 52 H CB 0.260 29.976 29.762 -0.077 0.000 1.801 52 H HN 0.081 nan 8.280 nan 0.000 0.569 53 A N 2.519 125.197 122.820 -0.238 0.000 2.466 53 A HA 0.162 4.482 4.320 0.000 0.000 0.238 53 A C -0.686 176.570 177.584 -0.546 0.000 1.074 53 A CA -0.829 50.842 52.037 -0.609 0.000 0.774 53 A CB 0.469 18.639 19.000 -1.383 0.000 1.015 53 A HN 0.231 nan 8.150 nan 0.000 0.498 54 P HA 0.057 nan 4.420 nan 0.000 0.227 54 P C 0.024 177.177 177.300 -0.246 0.000 1.161 54 P CA 0.550 63.487 63.100 -0.272 0.000 0.788 54 P CB -0.119 31.492 31.700 -0.147 0.000 0.822 55 F N -0.162 119.717 119.950 -0.119 0.000 2.377 55 F HA 0.642 5.169 4.527 0.000 0.000 0.328 55 F C 0.532 176.246 175.800 -0.142 0.000 1.094 55 F CA -1.971 55.946 58.000 -0.139 0.000 1.093 55 F CB 0.217 39.188 39.000 -0.047 0.000 1.214 55 F HN -0.407 nan 8.300 nan 0.000 0.518 56 R N 2.288 122.824 120.500 0.061 0.000 2.390 56 R HA 0.354 4.694 4.340 0.000 0.000 0.291 56 R C -0.926 175.515 176.300 0.234 0.000 1.070 56 R CA -0.931 55.199 56.100 0.050 0.000 1.014 56 R CB 1.177 31.465 30.300 -0.020 0.000 1.007 56 R HN 0.760 nan 8.270 nan 0.000 0.466 57 L N 3.690 125.032 121.223 0.198 0.000 2.260 57 L HA 0.284 4.624 4.340 0.000 0.000 0.289 57 L C -0.787 176.147 176.870 0.107 0.000 1.057 57 L CA -0.325 54.641 54.840 0.209 0.000 0.811 57 L CB 1.239 43.421 42.059 0.206 0.000 1.184 57 L HN 0.276 nan 8.230 nan 0.000 0.429 58 V N 4.387 124.343 119.914 0.069 0.000 2.715 58 V HA 0.760 4.880 4.120 0.000 0.000 0.310 58 V C 0.149 176.234 176.094 -0.014 0.000 1.054 58 V CA -0.465 61.845 62.300 0.018 0.000 0.928 58 V CB 1.808 33.625 31.823 -0.010 0.000 1.007 58 V HN 0.864 nan 8.190 nan 0.000 0.437 59 T N 1.847 116.381 114.554 -0.034 0.000 2.778 59 T HA 0.717 5.067 4.350 0.000 0.000 0.293 59 T C -1.330 173.299 174.700 -0.118 0.000 1.144 59 T CA -0.234 61.824 62.100 -0.071 0.000 1.010 59 T CB 1.934 70.787 68.868 -0.024 0.000 1.325 59 T HN 0.888 nan 8.240 nan 0.000 0.515 60 V N 0.109 119.914 119.914 -0.183 0.000 2.715 60 V HA 0.969 5.089 4.120 0.000 0.000 0.310 60 V C -0.853 175.206 176.094 -0.059 0.000 1.054 60 V CA -0.673 61.497 62.300 -0.217 0.000 0.928 60 V CB 1.445 32.852 31.823 -0.694 0.000 1.007 60 V HN 0.636 nan 8.190 nan 0.000 0.437 61 V N 2.854 122.787 119.914 0.032 0.000 2.656 61 V HA 0.783 4.903 4.120 0.000 0.000 0.307 61 V C 1.044 177.212 176.094 0.122 0.000 1.051 61 V CA 0.325 62.667 62.300 0.070 0.000 0.893 61 V CB 1.246 33.101 31.823 0.054 0.000 0.999 61 V HN 1.721 nan 8.190 nan 0.000 0.426 62 G N 3.790 112.651 108.800 0.102 0.000 2.341 62 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 62 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 62 G C -0.372 174.574 174.900 0.077 0.000 1.021 62 G CA 0.789 45.938 45.100 0.081 0.000 0.905 62 G HN 0.716 nan 8.290 nan 0.000 0.508 63 F N 0.926 120.826 119.950 -0.084 0.000 2.421 63 F HA 0.668 5.195 4.527 0.000 0.000 0.337 63 F C -0.818 174.851 175.800 -0.220 0.000 1.105 63 F CA -2.012 55.906 58.000 -0.137 0.000 1.049 63 F CB 1.876 40.806 39.000 -0.116 0.000 1.139 63 F HN -0.037 nan 8.300 nan 0.000 0.479 64 P HA 0.163 nan 4.420 nan 0.000 0.275 64 P C 0.826 177.760 177.300 -0.609 0.000 1.310 64 P CA 0.399 62.734 63.100 -1.276 0.000 0.904 64 P CB 0.570 31.232 31.700 -1.730 0.000 1.381 65 L N -0.931 119.984 121.223 -0.514 0.000 2.375 65 L HA 0.213 4.553 4.340 0.000 0.000 0.215 65 L C 1.804 178.325 176.870 -0.582 0.000 1.108 65 L CA 0.976 55.456 54.840 -0.599 0.000 0.830 65 L CB -0.986 40.521 42.059 -0.920 0.000 0.959 65 L HN 0.105 nan 8.230 nan 0.000 0.457 66 G N 0.637 109.211 108.800 -0.377 0.000 2.189 66 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 66 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 66 G C 0.587 175.382 174.900 -0.176 0.000 0.975 66 G CA 0.731 45.715 45.100 -0.193 0.000 0.644 66 G HN 0.691 nan 8.290 nan 0.000 0.537 67 Y N -0.509 119.636 120.300 -0.259 0.000 2.583 67 Y HA 0.696 5.246 4.550 0.000 0.000 0.294 67 Y C 1.068 176.904 175.900 -0.106 0.000 1.170 67 Y CA -0.811 57.038 58.100 -0.417 0.000 1.265 67 Y CB 0.103 38.247 38.460 -0.525 0.000 1.119 67 Y HN 0.206 nan 8.280 nan 0.000 0.522 68 Q N 1.832 121.762 119.800 0.216 0.000 2.417 68 Q HA 0.069 4.409 4.340 0.000 0.000 0.241 68 Q C 0.116 176.233 176.000 0.195 0.000 1.008 68 Q CA -0.069 55.841 55.803 0.179 0.000 0.901 68 Q CB 0.568 29.379 28.738 0.122 0.000 1.259 68 Q HN 0.311 nan 8.270 nan 0.000 0.489 69 E N 1.313 121.607 120.200 0.157 0.000 2.415 69 E HA -0.115 4.235 4.350 0.000 0.000 0.262 69 E C 0.550 177.230 176.600 0.134 0.000 1.038 69 E CA 0.081 56.578 56.400 0.162 0.000 0.921 69 E CB 0.554 30.317 29.700 0.104 0.000 0.950 69 E HN 0.548 nan 8.360 nan 0.000 0.438 70 K N 2.468 122.937 120.400 0.115 0.000 2.063 70 K HA -0.238 4.082 4.320 0.000 0.000 0.208 70 K C 1.223 177.838 176.600 0.024 0.000 1.048 70 K CA 1.810 58.117 56.287 0.034 0.000 0.928 70 K CB 0.115 32.562 32.500 -0.089 0.000 0.713 70 K HN 0.292 nan 8.250 nan 0.000 0.442 71 E N 0.172 120.387 120.200 0.025 0.000 2.153 71 E HA -0.125 4.225 4.350 0.000 0.000 0.194 71 E C 1.863 178.480 176.600 0.029 0.000 0.988 71 E CA 1.031 57.443 56.400 0.020 0.000 0.811 71 E CB 0.034 29.745 29.700 0.018 0.000 0.746 71 E HN 0.096 nan 8.360 nan 0.000 0.466 72 V N 0.882 120.822 119.914 0.043 0.000 2.488 72 V HA -0.187 3.933 4.120 0.000 0.000 0.246 72 V C 1.903 178.024 176.094 0.045 0.000 1.046 72 V CA 1.476 63.802 62.300 0.044 0.000 1.053 72 V CB -0.272 31.583 31.823 0.054 0.000 0.679 72 V HN 0.193 nan 8.190 nan 0.000 0.458 73 K N 0.493 120.926 120.400 0.055 0.000 2.057 73 K HA -0.102 4.219 4.320 0.000 0.000 0.206 73 K C 2.324 178.948 176.600 0.040 0.000 1.050 73 K CA 1.459 57.779 56.287 0.055 0.000 0.935 73 K CB -0.386 32.156 32.500 0.069 0.000 0.715 73 K HN 0.455 nan 8.250 nan 0.000 0.439 74 A N 1.657 124.495 122.820 0.031 0.000 1.877 74 A HA -0.159 4.161 4.320 0.000 0.000 0.216 74 A C 2.145 179.742 177.584 0.021 0.000 1.186 74 A CA 1.277 53.327 52.037 0.022 0.000 0.620 74 A CB -0.568 18.440 19.000 0.012 0.000 0.822 74 A HN 0.281 nan 8.150 nan 0.000 0.443 75 L N 0.177 121.412 121.223 0.021 0.000 2.017 75 L HA -0.162 4.178 4.340 0.000 0.000 0.208 75 L C 2.224 179.105 176.870 0.019 0.000 1.073 75 L CA 2.900 57.751 54.840 0.018 0.000 0.745 75 L CB -0.769 41.301 42.059 0.018 0.000 0.894 75 L HN 0.591 nan 8.230 nan 0.000 0.432 76 E N -0.445 119.769 120.200 0.023 0.000 2.077 76 E HA -0.239 4.111 4.350 0.000 0.000 0.193 76 E C 2.065 178.678 176.600 0.022 0.000 0.989 76 E CA 1.240 57.653 56.400 0.022 0.000 0.800 76 E CB -0.221 29.496 29.700 0.028 0.000 0.746 76 E HN 0.660 nan 8.360 nan 0.000 0.452 77 A N 1.175 124.010 122.820 0.025 0.000 1.873 77 A HA -0.074 4.246 4.320 0.000 0.000 0.215 77 A C 2.420 180.017 177.584 0.022 0.000 1.186 77 A CA 1.769 53.821 52.037 0.025 0.000 0.616 77 A CB -0.844 18.174 19.000 0.029 0.000 0.823 77 A HN 0.422 nan 8.150 nan 0.000 0.442 78 A N -0.521 122.311 122.820 0.020 0.000 1.877 78 A HA -0.068 4.252 4.320 0.000 0.000 0.216 78 A C 2.142 179.735 177.584 0.016 0.000 1.186 78 A CA 1.807 53.855 52.037 0.017 0.000 0.620 78 A CB -0.655 18.354 19.000 0.015 0.000 0.822 78 A HN 0.669 nan 8.150 nan 0.000 0.443 79 L N -0.299 120.933 121.223 0.015 0.000 2.046 79 L HA -0.049 4.291 4.340 0.000 0.000 0.208 79 L C 2.678 179.558 176.870 0.016 0.000 1.077 79 L CA 2.130 56.978 54.840 0.013 0.000 0.747 79 L CB -0.815 41.250 42.059 0.011 0.000 0.896 79 L HN 0.352 nan 8.230 nan 0.000 0.432 80 A N -1.441 121.390 122.820 0.019 0.000 1.877 80 A HA -0.237 4.083 4.320 0.000 0.000 0.216 80 A C 2.391 179.990 177.584 0.027 0.000 1.186 80 A CA 1.868 53.919 52.037 0.024 0.000 0.620 80 A CB -1.451 17.561 19.000 0.021 0.000 0.822 80 A HN 0.608 nan 8.150 nan 0.000 0.443 81 C N -1.116 118.198 119.300 0.024 0.000 2.440 81 C HA 0.115 4.575 4.460 0.000 0.000 0.278 81 C C 3.311 178.312 174.990 0.017 0.000 1.295 81 C CA 0.646 59.678 59.018 0.023 0.000 1.738 81 C CB -1.281 26.473 27.740 0.023 0.000 1.987 81 C HN 0.700 nan 8.230 nan 0.000 0.492 82 A N 0.358 123.187 122.820 0.015 0.000 1.972 82 A HA -0.168 4.152 4.320 0.000 0.000 0.219 82 A C 2.150 179.740 177.584 0.009 0.000 1.169 82 A CA 1.263 53.306 52.037 0.010 0.000 0.635 82 A CB -0.460 18.545 19.000 0.009 0.000 0.810 82 A HN 0.682 nan 8.150 nan 0.000 0.446 83 R N -1.700 118.810 120.500 0.016 0.000 2.313 83 R HA 0.181 4.521 4.340 0.000 0.000 0.199 83 R C 1.187 177.501 176.300 0.024 0.000 0.958 83 R CA 0.591 56.704 56.100 0.020 0.000 1.047 83 R CB 0.070 30.388 30.300 0.030 0.000 0.955 83 R HN 0.655 nan 8.270 nan 0.000 0.481 84 G N -0.661 108.151 108.800 0.021 0.000 2.485 84 G HA2 -0.167 3.794 3.960 0.000 0.000 0.181 84 G HA3 -0.167 3.794 3.960 0.000 0.000 0.181 84 G C 0.061 174.983 174.900 0.038 0.000 0.999 84 G CA -0.256 44.857 45.100 0.022 0.000 0.721 84 G HN 0.374 nan 8.290 nan 0.000 0.486 85 A N 0.639 123.485 122.820 0.044 0.000 2.477 85 A HA 0.548 4.868 4.320 0.000 0.000 0.246 85 A C 0.993 178.602 177.584 0.042 0.000 1.078 85 A CA 0.864 52.931 52.037 0.050 0.000 0.770 85 A CB 0.324 19.350 19.000 0.043 0.000 1.011 85 A HN 0.156 nan 8.150 nan 0.000 0.494 86 D N 0.788 121.218 120.400 0.050 0.000 2.301 86 D HA 0.067 4.708 4.640 0.000 0.000 0.206 86 D C 0.102 176.436 176.300 0.056 0.000 0.979 86 D CA 1.044 55.072 54.000 0.048 0.000 0.874 86 D CB 0.487 41.316 40.800 0.047 0.000 0.968 86 D HN 0.795 nan 8.370 nan 0.000 0.510 87 E N 0.046 120.277 120.200 0.052 0.000 2.383 87 E HA 0.538 4.888 4.350 0.000 0.000 0.275 87 E C -1.197 175.417 176.600 0.024 0.000 0.918 87 E CA -0.742 55.684 56.400 0.044 0.000 0.764 87 E CB 3.377 33.099 29.700 0.037 0.000 1.252 87 E HN -0.279 nan 8.360 nan 0.000 0.449 88 V N 1.694 121.622 119.914 0.023 0.000 2.638 88 V HA 0.254 4.374 4.120 0.000 0.000 0.306 88 V C -1.359 174.742 176.094 0.012 0.000 1.052 88 V CA -0.861 61.446 62.300 0.013 0.000 0.885 88 V CB 2.035 33.874 31.823 0.026 0.000 0.999 88 V HN 0.620 nan 8.190 nan 0.000 0.424 89 D N 5.300 125.695 120.400 -0.009 0.000 2.454 89 D HA 0.490 5.130 4.640 0.000 0.000 0.225 89 D C 0.010 176.342 176.300 0.052 0.000 1.081 89 D CA -0.119 53.887 54.000 0.010 0.000 0.864 89 D CB 1.362 42.142 40.800 -0.032 0.000 1.040 89 D HN 0.597 nan 8.370 nan 0.000 0.517 90 M N -0.171 119.480 119.600 0.084 0.000 2.423 90 M HA 0.652 5.132 4.480 0.000 0.000 0.335 90 M C -0.892 175.490 176.300 0.138 0.000 1.177 90 M CA -0.867 54.498 55.300 0.108 0.000 1.038 90 M CB 1.486 34.139 32.600 0.088 0.000 1.641 90 M HN -0.155 nan 8.290 nan 0.000 0.455 91 V N 3.836 123.840 119.914 0.150 0.000 2.539 91 V HA 0.401 4.521 4.120 0.000 0.000 0.292 91 V C 0.418 176.582 176.094 0.116 0.000 1.045 91 V CA -0.822 61.556 62.300 0.130 0.000 0.945 91 V CB 1.371 33.241 31.823 0.078 0.000 0.993 91 V HN 0.828 nan 8.190 nan 0.000 0.464 92 L N 3.012 124.312 121.223 0.128 0.000 2.472 92 L HA 0.286 4.626 4.340 0.000 0.000 0.260 92 L C 0.700 177.682 176.870 0.187 0.000 1.209 92 L CA -0.483 54.452 54.840 0.159 0.000 0.817 92 L CB 0.215 42.357 42.059 0.138 0.000 1.106 92 L HN 0.656 nan 8.230 nan 0.000 0.479 93 H N 2.660 121.821 119.070 0.153 0.000 3.015 93 H HA 0.104 4.660 4.556 0.000 0.000 0.268 93 H C 0.613 175.992 175.328 0.085 0.000 1.113 93 H CA 0.067 56.194 56.048 0.131 0.000 1.479 93 H CB 0.709 30.575 29.762 0.175 0.000 1.493 93 H HN 0.484 nan 8.280 nan 0.000 0.486 94 L N 3.702 125.037 121.223 0.186 0.000 2.291 94 L HA -0.002 4.338 4.340 0.000 0.000 0.214 94 L C 2.451 179.470 176.870 0.249 0.000 1.120 94 L CA 0.913 55.895 54.840 0.237 0.000 0.799 94 L CB -0.132 41.969 42.059 0.071 0.000 0.925 94 L HN 0.613 nan 8.230 nan 0.000 0.446 95 G N -0.278 108.723 108.800 0.335 0.000 2.396 95 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 95 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 95 G C 1.774 176.750 174.900 0.127 0.000 1.166 95 G CA -0.020 45.233 45.100 0.254 0.000 0.793 95 G HN 0.106 nan 8.290 nan 0.000 0.533 96 R N 0.754 121.249 120.500 -0.008 0.000 2.115 96 R HA 0.110 4.450 4.340 0.000 0.000 0.226 96 R C 2.872 179.133 176.300 -0.063 0.000 1.100 96 R CA 1.123 57.035 56.100 -0.313 0.000 0.980 96 R CB -0.836 28.969 30.300 -0.825 0.000 0.875 96 R HN 0.343 nan 8.270 nan 0.000 0.445 97 A N 1.374 124.228 122.820 0.058 0.000 1.873 97 A HA -0.195 4.125 4.320 0.000 0.000 0.215 97 A C 2.170 179.807 177.584 0.089 0.000 1.186 97 A CA 1.724 53.767 52.037 0.011 0.000 0.616 97 A CB -0.306 18.664 19.000 -0.050 0.000 0.823 97 A HN 0.120 nan 8.150 nan 0.000 0.442 98 K N 0.332 120.889 120.400 0.260 0.000 2.097 98 K HA 0.013 4.333 4.320 0.000 0.000 0.206 98 K C 1.698 178.370 176.600 0.119 0.000 1.049 98 K CA 1.592 58.046 56.287 0.279 0.000 0.933 98 K CB -0.495 32.109 32.500 0.173 0.000 0.717 98 K HN 0.337 nan 8.250 nan 0.000 0.442 99 A N -0.598 122.253 122.820 0.053 0.000 2.206 99 A HA 0.255 4.576 4.320 0.000 0.000 0.211 99 A C 1.353 178.940 177.584 0.005 0.000 1.158 99 A CA 0.791 52.835 52.037 0.011 0.000 0.761 99 A CB -0.644 18.337 19.000 -0.032 0.000 0.801 99 A HN 0.537 nan 8.150 nan 0.000 0.473 100 G N -0.262 108.543 108.800 0.008 0.000 2.147 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 100 G C -0.032 174.862 174.900 -0.010 0.000 1.005 100 G CA 0.342 45.440 45.100 -0.003 0.000 0.713 100 G HN 0.512 nan 8.290 nan 0.000 0.515 101 D N 0.666 121.054 120.400 -0.020 0.000 2.558 101 D HA 0.330 4.970 4.640 0.000 0.000 0.221 101 D C 2.021 178.342 176.300 0.035 0.000 1.143 101 D CA -0.430 53.569 54.000 -0.002 0.000 1.010 101 D CB -0.355 40.420 40.800 -0.041 0.000 1.068 101 D HN 0.353 nan 8.370 nan 0.000 0.511 102 L N 1.173 122.409 121.223 0.021 0.000 2.131 102 L HA -0.147 4.193 4.340 0.000 0.000 0.210 102 L C 1.653 178.547 176.870 0.040 0.000 1.092 102 L CA 0.700 55.553 54.840 0.021 0.000 0.759 102 L CB -0.114 41.946 42.059 0.002 0.000 0.903 102 L HN 0.161 nan 8.230 nan 0.000 0.435 103 D N -0.524 119.903 120.400 0.045 0.000 2.104 103 D HA -0.241 4.399 4.640 0.000 0.000 0.194 103 D C 1.929 178.259 176.300 0.050 0.000 0.994 103 D CA 1.308 55.331 54.000 0.038 0.000 0.830 103 D CB -0.231 40.591 40.800 0.036 0.000 0.959 103 D HN 0.294 nan 8.370 nan 0.000 0.452 104 Y N 1.103 121.382 120.300 -0.035 0.000 2.128 104 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 104 Y C 2.150 178.037 175.900 -0.023 0.000 1.154 104 Y CA 1.384 59.459 58.100 -0.041 0.000 1.149 104 Y CB -0.195 38.214 38.460 -0.085 0.000 0.976 104 Y HN -0.060 nan 8.280 nan 0.000 0.505 105 L N -0.003 121.349 121.223 0.214 0.000 2.012 105 L HA -0.248 4.092 4.340 0.000 0.000 0.210 105 L C 2.540 179.432 176.870 0.036 0.000 1.073 105 L CA 2.048 56.972 54.840 0.140 0.000 0.748 105 L CB -0.781 41.334 42.059 0.093 0.000 0.891 105 L HN 0.303 nan 8.230 nan 0.000 0.431 106 E N 0.366 120.574 120.200 0.014 0.000 2.077 106 E HA -0.241 4.110 4.350 0.000 0.000 0.193 106 E C 2.218 178.796 176.600 -0.037 0.000 0.989 106 E CA 1.206 57.602 56.400 -0.007 0.000 0.800 106 E CB 0.025 29.722 29.700 -0.006 0.000 0.746 106 E HN 0.459 nan 8.360 nan 0.000 0.452 107 A N 1.604 124.376 122.820 -0.080 0.000 1.902 107 A HA -0.249 4.072 4.320 0.000 0.000 0.217 107 A C 1.974 179.470 177.584 -0.147 0.000 1.181 107 A CA 1.825 53.787 52.037 -0.124 0.000 0.623 107 A CB -0.659 18.232 19.000 -0.183 0.000 0.818 107 A HN 0.550 nan 8.150 nan 0.000 0.443 108 E N -0.435 119.648 120.200 -0.194 0.000 2.107 108 E HA -0.078 4.272 4.350 0.000 0.000 0.191 108 E C 1.647 178.225 176.600 -0.035 0.000 0.982 108 E CA 1.275 57.594 56.400 -0.136 0.000 0.809 108 E CB -0.485 29.145 29.700 -0.117 0.000 0.756 108 E HN 0.249 nan 8.360 nan 0.000 0.459 109 V N 1.437 121.345 119.914 -0.011 0.000 2.358 109 V HA -0.228 3.892 4.120 0.000 0.000 0.246 109 V C 2.645 178.742 176.094 0.006 0.000 1.047 109 V CA 2.089 64.399 62.300 0.016 0.000 1.035 109 V CB -0.589 31.250 31.823 0.027 0.000 0.658 109 V HN 0.236 nan 8.190 nan 0.000 0.452 110 R N 1.027 121.520 120.500 -0.011 0.000 2.115 110 R HA -0.066 4.275 4.340 0.000 0.000 0.230 110 R C 2.085 178.378 176.300 -0.013 0.000 1.111 110 R CA 1.757 57.851 56.100 -0.010 0.000 0.976 110 R CB -0.739 29.549 30.300 -0.019 0.000 0.870 110 R HN 0.436 nan 8.270 nan 0.000 0.445 111 A N -0.125 122.680 122.820 -0.025 0.000 1.877 111 A HA -0.090 4.230 4.320 0.000 0.000 0.216 111 A C 2.275 179.858 177.584 -0.002 0.000 1.186 111 A CA 1.770 53.794 52.037 -0.020 0.000 0.620 111 A CB -0.719 18.259 19.000 -0.037 0.000 0.822 111 A HN 0.187 nan 8.150 nan 0.000 0.443 112 V N 0.175 120.093 119.914 0.007 0.000 2.358 112 V HA -0.239 3.881 4.120 0.000 0.000 0.246 112 V C 2.652 178.760 176.094 0.023 0.000 1.047 112 V CA 2.333 64.645 62.300 0.021 0.000 1.035 112 V CB -0.880 30.963 31.823 0.033 0.000 0.658 112 V HN 0.692 nan 8.190 nan 0.000 0.452 113 R N 1.135 121.648 120.500 0.023 0.000 2.096 113 R HA -0.212 4.128 4.340 0.000 0.000 0.240 113 R C 2.052 178.364 176.300 0.020 0.000 1.139 113 R CA 2.162 58.278 56.100 0.026 0.000 0.952 113 R CB -0.536 29.777 30.300 0.022 0.000 0.854 113 R HN 0.637 nan 8.270 nan 0.000 0.436 114 E N -0.663 119.544 120.200 0.012 0.000 2.274 114 E HA -0.055 4.295 4.350 0.000 0.000 0.194 114 E C 1.781 178.388 176.600 0.011 0.000 0.996 114 E CA 0.826 57.232 56.400 0.010 0.000 0.840 114 E CB -0.025 29.677 29.700 0.003 0.000 0.772 114 E HN 0.525 nan 8.360 nan 0.000 0.491 115 A N 1.304 124.131 122.820 0.013 0.000 1.970 115 A HA -0.039 4.281 4.320 0.000 0.000 0.216 115 A C 1.631 179.226 177.584 0.018 0.000 1.170 115 A CA 0.874 52.919 52.037 0.014 0.000 0.645 115 A CB 0.136 19.145 19.000 0.015 0.000 0.816 115 A HN 0.159 nan 8.150 nan 0.000 0.447 116 V N -3.731 116.196 119.914 0.022 0.000 2.405 116 V HA 0.335 4.455 4.120 0.000 0.000 0.253 116 V C -2.076 174.036 176.094 0.030 0.000 0.963 116 V CA -1.155 61.161 62.300 0.026 0.000 1.003 116 V CB 0.785 32.626 31.823 0.031 0.000 1.251 116 V HN 0.174 nan 8.190 nan 0.000 0.520 117 P HA -0.124 nan 4.420 nan 0.000 0.221 117 P C 1.030 178.349 177.300 0.032 0.000 1.145 117 P CA 1.322 64.438 63.100 0.027 0.000 0.795 117 P CB 0.373 32.085 31.700 0.020 0.000 0.775 118 Q N -1.140 118.679 119.800 0.032 0.000 2.319 118 Q HA 0.333 4.673 4.340 0.000 0.000 0.209 118 Q C 0.924 176.951 176.000 0.045 0.000 0.884 118 Q CA -0.249 55.575 55.803 0.035 0.000 0.938 118 Q CB 0.379 29.134 28.738 0.028 0.000 1.098 118 Q HN 0.140 nan 8.270 nan 0.000 0.517 119 A N 0.726 123.575 122.820 0.048 0.000 2.252 119 A HA 0.484 4.804 4.320 0.000 0.000 0.305 119 A C -0.184 177.448 177.584 0.080 0.000 1.097 119 A CA -0.490 51.582 52.037 0.059 0.000 0.849 119 A CB 0.857 19.887 19.000 0.050 0.000 1.142 119 A HN 0.065 nan 8.150 nan 0.000 0.499 120 V N 1.304 121.277 119.914 0.098 0.000 2.432 120 V HA 0.276 4.396 4.120 0.000 0.000 0.271 120 V C -0.393 175.775 176.094 0.123 0.000 1.046 120 V CA -0.141 62.245 62.300 0.143 0.000 0.945 120 V CB 0.833 32.765 31.823 0.182 0.000 0.992 120 V HN 0.670 nan 8.190 nan 0.000 0.471 121 L N 7.629 128.938 121.223 0.142 0.000 2.280 121 L HA 0.521 4.861 4.340 0.000 0.000 0.287 121 L C -0.127 176.841 176.870 0.163 0.000 1.023 121 L CA 0.036 54.947 54.840 0.118 0.000 0.819 121 L CB 0.842 42.956 42.059 0.093 0.000 1.212 121 L HN 0.523 nan 8.230 nan 0.000 0.420 122 K N 4.631 125.105 120.400 0.124 0.000 2.182 122 K HA 0.640 4.960 4.320 0.000 0.000 0.262 122 K C -1.288 175.383 176.600 0.119 0.000 0.957 122 K CA -0.914 55.462 56.287 0.148 0.000 0.842 122 K CB 2.503 35.026 32.500 0.038 0.000 1.099 122 K HN 0.367 nan 8.250 nan 0.000 0.438 123 V N 4.617 124.612 119.914 0.134 0.000 2.378 123 V HA 0.318 4.438 4.120 0.000 0.000 0.288 123 V C -0.082 176.084 176.094 0.120 0.000 1.016 123 V CA -0.822 61.546 62.300 0.114 0.000 0.840 123 V CB 1.184 33.065 31.823 0.096 0.000 0.994 123 V HN 0.643 nan 8.190 nan 0.000 0.431 124 I N 5.809 126.457 120.570 0.129 0.000 2.396 124 I HA 0.198 4.368 4.170 0.000 0.000 0.289 124 I C 0.993 177.196 176.117 0.142 0.000 1.056 124 I CA -0.007 61.378 61.300 0.143 0.000 1.365 124 I CB 1.110 39.215 38.000 0.176 0.000 1.407 124 I HN 0.580 nan 8.210 nan 0.000 0.509 125 L N 4.209 125.517 121.223 0.142 0.000 2.477 125 L HA 0.125 4.465 4.340 0.000 0.000 0.220 125 L C 0.695 177.739 176.870 0.289 0.000 1.106 125 L CA 0.124 55.056 54.840 0.155 0.000 0.851 125 L CB -0.310 41.811 42.059 0.103 0.000 0.994 125 L HN 0.650 nan 8.230 nan 0.000 0.462 126 E N 1.275 121.623 120.200 0.246 0.000 2.240 126 E HA -0.230 4.120 4.350 0.000 0.000 0.194 126 E C 1.204 177.990 176.600 0.310 0.000 1.385 126 E CA 0.637 57.187 56.400 0.250 0.000 0.686 126 E CB -1.039 28.850 29.700 0.315 0.000 1.125 126 E HN 0.585 nan 8.360 nan 0.000 0.359 127 T N -2.590 112.105 114.554 0.235 0.000 2.869 127 T HA -0.196 4.154 4.350 0.000 0.000 0.270 127 T C 1.918 176.679 174.700 0.103 0.000 1.082 127 T CA 1.269 63.514 62.100 0.241 0.000 1.123 127 T CB -0.370 68.581 68.868 0.137 0.000 0.856 127 T HN 0.468 nan 8.240 nan 0.000 0.499 128 G N -0.394 108.367 108.800 -0.065 0.000 2.501 128 G HA2 -0.123 3.838 3.960 0.000 0.000 0.220 128 G HA3 -0.123 3.838 3.960 0.000 0.000 0.220 128 G C 0.938 175.619 174.900 -0.365 0.000 1.114 128 G CA 0.399 45.357 45.100 -0.236 0.000 0.757 128 G HN 0.625 nan 8.290 nan 0.000 0.559 129 Y N -1.010 119.078 120.300 -0.354 0.000 2.462 129 Y HA 0.423 4.973 4.550 0.000 0.000 0.261 129 Y C 0.100 175.475 175.900 -0.876 0.000 1.146 129 Y CA -0.971 56.709 58.100 -0.699 0.000 1.283 129 Y CB 0.220 38.037 38.460 -1.070 0.000 1.090 129 Y HN 0.031 nan 8.280 nan 0.000 0.526 130 F N -1.349 118.683 119.950 0.138 0.000 2.593 130 F HA 0.492 5.019 4.527 0.000 0.000 0.320 130 F C 0.472 176.304 175.800 0.054 0.000 1.060 130 F CA -1.894 56.161 58.000 0.092 0.000 0.940 130 F CB 0.949 40.002 39.000 0.088 0.000 1.268 130 F HN -0.340 nan 8.300 nan 0.000 0.475 131 S N 0.431 116.283 115.700 0.254 0.000 2.632 131 S HA 0.394 4.864 4.470 0.000 0.000 0.267 131 S C -2.238 172.439 174.600 0.128 0.000 1.276 131 S CA -1.099 57.185 58.200 0.141 0.000 0.998 131 S CB 1.556 64.820 63.200 0.107 0.000 0.953 131 S HN 0.359 nan 8.310 nan 0.000 0.547 132 P HA -0.099 nan 4.420 nan 0.000 0.216 132 P C 1.109 178.440 177.300 0.051 0.000 1.150 132 P CA 1.311 64.448 63.100 0.062 0.000 0.843 132 P CB 0.026 31.752 31.700 0.043 0.000 0.787 133 E N -0.288 119.942 120.200 0.050 0.000 2.017 133 E HA -0.200 4.150 4.350 0.000 0.000 0.193 133 E C 2.010 178.628 176.600 0.030 0.000 0.997 133 E CA 1.341 57.763 56.400 0.036 0.000 0.804 133 E CB -0.635 29.086 29.700 0.034 0.000 0.757 133 E HN 0.354 nan 8.360 nan 0.000 0.448 134 E N 0.107 120.338 120.200 0.052 0.000 2.085 134 E HA -0.196 4.154 4.350 0.000 0.000 0.194 134 E C 2.126 178.687 176.600 -0.065 0.000 0.994 134 E CA 1.029 57.436 56.400 0.013 0.000 0.801 134 E CB -0.176 29.593 29.700 0.116 0.000 0.743 134 E HN 0.273 nan 8.360 nan 0.000 0.453 135 I N 0.995 121.568 120.570 0.005 0.000 2.208 135 I HA -0.308 3.862 4.170 0.000 0.000 0.245 135 I C 2.530 178.630 176.117 -0.029 0.000 1.097 135 I CA 1.022 62.313 61.300 -0.014 0.000 1.363 135 I CB -0.350 37.690 38.000 0.066 0.000 1.051 135 I HN 0.112 nan 8.210 nan 0.000 0.413 136 A N 0.711 123.526 122.820 -0.009 0.000 1.902 136 A HA -0.202 4.118 4.320 0.000 0.000 0.217 136 A C 2.415 179.985 177.584 -0.024 0.000 1.181 136 A CA 1.509 53.541 52.037 -0.009 0.000 0.623 136 A CB -0.521 18.480 19.000 0.001 0.000 0.818 136 A HN 0.323 nan 8.150 nan 0.000 0.443 137 R N -0.588 119.891 120.500 -0.035 0.000 2.073 137 R HA 0.037 4.378 4.340 0.000 0.000 0.229 137 R C 2.075 178.338 176.300 -0.061 0.000 1.120 137 R CA 1.269 57.344 56.100 -0.042 0.000 0.967 137 R CB -0.457 29.818 30.300 -0.041 0.000 0.862 137 R HN 0.518 nan 8.270 nan 0.000 0.436 138 L N 0.130 121.289 121.223 -0.107 0.000 2.046 138 L HA -0.155 4.185 4.340 0.000 0.000 0.208 138 L C 2.685 179.520 176.870 -0.058 0.000 1.077 138 L CA 1.309 56.075 54.840 -0.124 0.000 0.747 138 L CB -0.731 41.181 42.059 -0.246 0.000 0.896 138 L HN 0.242 nan 8.230 nan 0.000 0.432 139 A N 0.118 122.913 122.820 -0.041 0.000 1.902 139 A HA -0.253 4.067 4.320 0.000 0.000 0.217 139 A C 2.210 179.790 177.584 -0.007 0.000 1.181 139 A CA 1.927 53.958 52.037 -0.011 0.000 0.623 139 A CB -0.458 18.541 19.000 -0.002 0.000 0.818 139 A HN 0.381 nan 8.150 nan 0.000 0.443 140 E N 0.225 120.417 120.200 -0.013 0.000 2.077 140 E HA -0.060 4.290 4.350 0.000 0.000 0.193 140 E C 2.029 178.625 176.600 -0.006 0.000 0.989 140 E CA 1.565 57.960 56.400 -0.009 0.000 0.800 140 E CB -0.474 29.220 29.700 -0.011 0.000 0.746 140 E HN 0.469 nan 8.360 nan 0.000 0.452 141 A N 0.729 123.543 122.820 -0.010 0.000 1.902 141 A HA -0.062 4.258 4.320 0.000 0.000 0.217 141 A C 2.440 180.027 177.584 0.005 0.000 1.181 141 A CA 2.117 54.152 52.037 -0.003 0.000 0.623 141 A CB -1.035 17.962 19.000 -0.005 0.000 0.818 141 A HN 0.379 nan 8.150 nan 0.000 0.443 142 A N -0.096 122.729 122.820 0.008 0.000 1.902 142 A HA -0.082 4.238 4.320 0.000 0.000 0.217 142 A C 2.122 179.718 177.584 0.020 0.000 1.181 142 A CA 1.539 53.589 52.037 0.022 0.000 0.623 142 A CB -0.596 18.423 19.000 0.032 0.000 0.818 142 A HN 0.504 nan 8.150 nan 0.000 0.443 143 I N -0.988 119.589 120.570 0.012 0.000 2.252 143 I HA -0.245 3.925 4.170 0.000 0.000 0.245 143 I C 2.710 178.830 176.117 0.005 0.000 1.102 143 I CA 1.207 62.511 61.300 0.007 0.000 1.385 143 I CB -0.331 37.668 38.000 -0.002 0.000 1.064 143 I HN 0.281 nan 8.210 nan 0.000 0.414 144 R N 0.587 121.089 120.500 0.003 0.000 2.152 144 R HA -0.097 4.243 4.340 0.000 0.000 0.232 144 R C 2.255 178.556 176.300 0.003 0.000 1.117 144 R CA 1.311 57.411 56.100 0.001 0.000 0.981 144 R CB -0.543 29.756 30.300 -0.001 0.000 0.870 144 R HN 0.433 nan 8.270 nan 0.000 0.451 145 G N -0.772 108.031 108.800 0.006 0.000 2.650 145 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 145 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 145 G C 0.844 175.752 174.900 0.013 0.000 1.136 145 G CA 0.637 45.741 45.100 0.006 0.000 0.789 145 G HN 0.489 nan 8.290 nan 0.000 0.536 146 G N -1.541 107.268 108.800 0.016 0.000 2.159 146 G HA2 0.200 4.160 3.960 0.000 0.000 0.170 146 G HA3 0.200 4.160 3.960 0.000 0.000 0.170 146 G C 0.438 175.359 174.900 0.035 0.000 1.007 146 G CA 0.101 45.214 45.100 0.022 0.000 0.672 146 G HN 1.241 nan 8.290 nan 0.000 0.507 147 A N 0.227 123.072 122.820 0.040 0.000 2.540 147 A HA 0.494 4.814 4.320 0.000 0.000 0.239 147 A C 1.157 178.776 177.584 0.060 0.000 1.061 147 A CA 1.073 53.148 52.037 0.064 0.000 0.758 147 A CB 0.297 19.338 19.000 0.068 0.000 0.991 147 A HN 0.216 nan 8.150 nan 0.000 0.502 148 D N 0.419 120.883 120.400 0.108 0.000 2.301 148 D HA 0.180 4.820 4.640 0.000 0.000 0.206 148 D C -0.477 175.828 176.300 0.009 0.000 0.979 148 D CA 1.211 55.260 54.000 0.081 0.000 0.874 148 D CB 0.187 41.100 40.800 0.188 0.000 0.968 148 D HN 0.482 nan 8.370 nan 0.000 0.510 149 F N 0.023 119.991 119.950 0.031 0.000 2.599 149 F HA 0.429 4.956 4.527 0.000 0.000 0.311 149 F C -0.609 175.211 175.800 0.032 0.000 1.076 149 F CA -0.882 57.135 58.000 0.029 0.000 0.937 149 F CB 2.033 41.053 39.000 0.034 0.000 1.282 149 F HN -0.390 nan 8.300 nan 0.000 0.460 150 L N 2.956 124.322 121.223 0.237 0.000 2.325 150 L HA 0.497 4.838 4.340 0.000 0.000 0.281 150 L C -0.611 176.368 176.870 0.182 0.000 1.004 150 L CA -0.690 54.243 54.840 0.156 0.000 0.823 150 L CB 1.837 43.948 42.059 0.087 0.000 1.236 150 L HN 0.502 nan 8.230 nan 0.000 0.415 151 K N 1.019 121.511 120.400 0.153 0.000 2.206 151 K HA 0.309 4.629 4.320 0.000 0.000 0.264 151 K C 1.062 177.732 176.600 0.116 0.000 0.967 151 K CA -0.360 56.005 56.287 0.130 0.000 0.844 151 K CB 1.791 34.356 32.500 0.109 0.000 1.099 151 K HN 0.682 nan 8.250 nan 0.000 0.441 152 T N -0.301 114.313 114.554 0.100 0.000 2.737 152 T HA -0.028 4.322 4.350 0.000 0.000 0.265 152 T C 0.437 175.198 174.700 0.101 0.000 1.038 152 T CA 0.809 62.965 62.100 0.093 0.000 1.144 152 T CB -0.118 68.791 68.868 0.068 0.000 0.866 152 T HN 0.468 nan 8.240 nan 0.000 0.434 153 S N 0.007 115.766 115.700 0.100 0.000 2.607 153 S HA 0.497 4.967 4.470 0.000 0.000 0.273 153 S C 0.832 175.525 174.600 0.154 0.000 1.148 153 S CA -0.323 57.938 58.200 0.102 0.000 0.833 153 S CB 1.698 64.930 63.200 0.053 0.000 1.130 153 S HN 0.484 nan 8.310 nan 0.000 0.470 154 T N -2.089 112.563 114.554 0.164 0.000 3.054 154 T HA 0.382 4.732 4.350 0.000 0.000 0.259 154 T C 1.541 176.481 174.700 0.400 0.000 1.092 154 T CA 0.988 63.262 62.100 0.290 0.000 1.121 154 T CB -0.487 68.371 68.868 -0.017 0.000 0.912 154 T HN 1.961 nan 8.240 nan 0.000 0.489 155 G N 0.580 109.493 108.800 0.187 0.000 2.175 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 155 G C 0.356 175.154 174.900 -0.170 0.000 0.982 155 G CA 0.174 45.295 45.100 0.035 0.000 0.641 155 G HN 0.543 nan 8.290 nan 0.000 0.527 156 F N 1.225 121.133 119.950 -0.070 0.000 2.746 156 F HA 0.487 5.014 4.527 0.000 0.000 0.320 156 F C 1.819 177.548 175.800 -0.118 0.000 1.097 156 F CA -0.050 57.886 58.000 -0.106 0.000 1.195 156 F CB 0.589 39.477 39.000 -0.186 0.000 1.056 156 F HN 0.358 nan 8.300 nan 0.000 0.562 157 G N 0.507 109.317 108.800 0.016 0.000 2.543 157 G HA2 0.292 4.252 3.960 0.000 0.000 0.267 157 G HA3 0.292 4.252 3.960 0.000 0.000 0.267 157 G C -1.408 173.380 174.900 -0.187 0.000 1.406 157 G CA -0.711 44.333 45.100 -0.093 0.000 1.048 157 G HN -0.078 nan 8.290 nan 0.000 0.548 158 P HA 0.029 nan 4.420 nan 0.000 0.216 158 P C 0.476 177.652 177.300 -0.207 0.000 1.150 158 P CA 1.093 63.998 63.100 -0.326 0.000 0.837 158 P CB 0.095 31.471 31.700 -0.540 0.000 0.786 159 R N -3.491 116.895 120.500 -0.189 0.000 2.741 159 R HA 0.654 4.994 4.340 0.000 0.000 0.274 159 R C -0.199 176.048 176.300 -0.089 0.000 1.029 159 R CA -0.910 55.117 56.100 -0.121 0.000 0.880 159 R CB 0.211 30.447 30.300 -0.106 0.000 1.264 159 R HN -0.100 nan 8.270 nan 0.000 0.465 160 G N -0.022 108.741 108.800 -0.063 0.000 2.606 160 G HA2 0.578 4.538 3.960 0.000 0.000 0.262 160 G HA3 0.578 4.538 3.960 0.000 0.000 0.262 160 G C -0.553 174.335 174.900 -0.020 0.000 1.394 160 G CA -0.588 44.489 45.100 -0.038 0.000 1.044 160 G HN 0.735 nan 8.290 nan 0.000 0.553 161 A N -0.547 122.270 122.820 -0.005 0.000 2.445 161 A HA 0.543 4.863 4.320 0.000 0.000 0.242 161 A C 0.732 178.315 177.584 -0.002 0.000 1.075 161 A CA 0.604 52.644 52.037 0.006 0.000 0.777 161 A CB 0.015 19.023 19.000 0.014 0.000 1.013 161 A HN 1.695 nan 8.150 nan 0.000 0.493 162 S N 1.251 116.954 115.700 0.004 0.000 2.568 162 S HA 0.562 5.032 4.470 0.000 0.000 0.293 162 S C 0.619 175.222 174.600 0.005 0.000 1.089 162 S CA -0.775 57.425 58.200 0.000 0.000 0.945 162 S CB 1.066 64.266 63.200 -0.000 0.000 1.077 162 S HN 0.541 nan 8.310 nan 0.000 0.485 163 L N 0.768 121.992 121.223 0.001 0.000 2.131 163 L HA -0.081 4.259 4.340 0.000 0.000 0.210 163 L C 2.397 179.271 176.870 0.006 0.000 1.092 163 L CA 1.392 56.233 54.840 0.002 0.000 0.759 163 L CB -0.642 41.416 42.059 -0.002 0.000 0.903 163 L HN 0.728 nan 8.230 nan 0.000 0.435 164 E N 0.024 120.229 120.200 0.007 0.000 2.110 164 E HA -0.201 4.149 4.350 0.000 0.000 0.193 164 E C 1.780 178.391 176.600 0.018 0.000 0.988 164 E CA 1.109 57.516 56.400 0.011 0.000 0.804 164 E CB -0.128 29.579 29.700 0.011 0.000 0.745 164 E HN 0.361 nan 8.360 nan 0.000 0.458 165 D N -0.111 120.302 120.400 0.022 0.000 2.092 165 D HA -0.145 4.496 4.640 0.000 0.000 0.193 165 D C 2.018 178.336 176.300 0.030 0.000 0.994 165 D CA 1.145 55.164 54.000 0.033 0.000 0.828 165 D CB -0.373 40.449 40.800 0.037 0.000 0.963 165 D HN 0.029 nan 8.370 nan 0.000 0.450 166 V N 1.446 121.375 119.914 0.025 0.000 2.287 166 V HA -0.255 3.865 4.120 0.000 0.000 0.248 166 V C 2.547 178.649 176.094 0.014 0.000 1.053 166 V CA 1.934 64.247 62.300 0.022 0.000 1.027 166 V CB -0.952 30.881 31.823 0.016 0.000 0.646 166 V HN 0.198 nan 8.190 nan 0.000 0.447 167 A N -0.124 122.702 122.820 0.010 0.000 1.908 167 A HA -0.220 4.101 4.320 0.000 0.000 0.218 167 A C 2.183 179.771 177.584 0.007 0.000 1.181 167 A CA 2.260 54.300 52.037 0.005 0.000 0.627 167 A CB -0.598 18.405 19.000 0.004 0.000 0.818 167 A HN 0.467 nan 8.150 nan 0.000 0.445 168 L N -0.278 120.953 121.223 0.013 0.000 2.027 168 L HA -0.065 4.276 4.340 0.000 0.000 0.206 168 L C 2.275 179.153 176.870 0.013 0.000 1.074 168 L CA 1.678 56.526 54.840 0.014 0.000 0.745 168 L CB -0.550 41.521 42.059 0.021 0.000 0.898 168 L HN 0.395 nan 8.230 nan 0.000 0.433 169 L N -0.798 120.435 121.223 0.017 0.000 2.083 169 L HA -0.179 4.161 4.340 0.000 0.000 0.209 169 L C 2.568 179.441 176.870 0.004 0.000 1.083 169 L CA 1.388 56.238 54.840 0.016 0.000 0.752 169 L CB -0.855 41.222 42.059 0.030 0.000 0.899 169 L HN 0.400 nan 8.230 nan 0.000 0.433 170 V N -2.580 117.334 119.914 0.000 0.000 2.515 170 V HA -0.211 3.909 4.120 0.000 0.000 0.250 170 V C 2.404 178.490 176.094 -0.013 0.000 1.058 170 V CA 1.358 63.651 62.300 -0.012 0.000 1.064 170 V CB -0.758 31.058 31.823 -0.013 0.000 0.675 170 V HN 0.372 nan 8.190 nan 0.000 0.461 171 R N 0.077 120.573 120.500 -0.006 0.000 2.119 171 R HA 0.090 4.430 4.340 0.000 0.000 0.222 171 R C 2.311 178.607 176.300 -0.006 0.000 1.088 171 R CA 1.266 57.363 56.100 -0.006 0.000 0.984 171 R CB -0.359 29.940 30.300 -0.002 0.000 0.884 171 R HN 0.510 nan 8.270 nan 0.000 0.447 172 V N 0.848 120.760 119.914 -0.004 0.000 2.379 172 V HA -0.145 3.975 4.120 0.000 0.000 0.245 172 V C 2.374 178.462 176.094 -0.010 0.000 1.044 172 V CA 1.823 64.120 62.300 -0.005 0.000 1.036 172 V CB -0.488 31.334 31.823 -0.001 0.000 0.664 172 V HN 0.348 nan 8.190 nan 0.000 0.453 173 A N -1.259 121.553 122.820 -0.013 0.000 1.972 173 A HA -0.248 4.072 4.320 0.000 0.000 0.219 173 A C 1.438 179.006 177.584 -0.026 0.000 1.169 173 A CA 1.309 53.333 52.037 -0.023 0.000 0.635 173 A CB -0.449 18.531 19.000 -0.035 0.000 0.810 173 A HN 0.673 nan 8.150 nan 0.000 0.446 174 Q N -2.818 116.968 119.800 -0.023 0.000 2.453 174 Q HA -0.255 4.086 4.340 0.000 0.000 0.294 174 Q C 0.860 176.842 176.000 -0.029 0.000 1.295 174 Q CA 0.538 56.328 55.803 -0.022 0.000 0.853 174 Q CB -2.269 26.459 28.738 -0.016 0.000 1.193 174 Q HN 1.727 nan 8.270 nan 0.000 0.461 175 G N -0.629 108.147 108.800 -0.040 0.000 2.184 175 G HA2 -0.403 3.557 3.960 0.000 0.000 0.264 175 G HA3 -0.403 3.557 3.960 0.000 0.000 0.264 175 G C 0.683 175.548 174.900 -0.058 0.000 0.975 175 G CA 0.660 45.730 45.100 -0.051 0.000 0.642 175 G HN 0.475 nan 8.290 nan 0.000 0.536 176 R N 0.365 120.835 120.500 -0.050 0.000 2.235 176 R HA 0.475 4.815 4.340 0.000 0.000 0.213 176 R C 1.178 177.437 176.300 -0.068 0.000 1.059 176 R CA 1.216 57.288 56.100 -0.046 0.000 0.997 176 R CB 0.080 30.362 30.300 -0.030 0.000 0.884 176 R HN 0.881 nan 8.270 nan 0.000 0.462 177 A N 0.132 122.894 122.820 -0.097 0.000 2.606 177 A HA 0.394 4.714 4.320 0.000 0.000 0.293 177 A C -1.284 176.155 177.584 -0.241 0.000 1.082 177 A CA -0.833 51.110 52.037 -0.156 0.000 0.685 177 A CB 1.443 20.391 19.000 -0.087 0.000 1.284 177 A HN 0.030 nan 8.150 nan 0.000 0.408 178 Q N -0.295 119.206 119.800 -0.498 0.000 2.199 178 Q HA 0.665 5.005 4.340 0.000 0.000 0.232 178 Q C -0.885 174.933 176.000 -0.302 0.000 0.969 178 Q CA -0.840 54.616 55.803 -0.580 0.000 0.925 178 Q CB 1.871 29.894 28.738 -1.192 0.000 1.198 178 Q HN 0.502 nan 8.270 nan 0.000 0.494 179 V N 1.178 121.061 119.914 -0.052 0.000 2.495 179 V HA 0.362 4.482 4.120 0.000 0.000 0.298 179 V C -0.645 175.627 176.094 0.295 0.000 1.031 179 V CA -0.714 61.671 62.300 0.142 0.000 0.871 179 V CB 1.649 33.509 31.823 0.062 0.000 0.988 179 V HN 0.575 nan 8.190 nan 0.000 0.432 180 K N 3.573 124.156 120.400 0.305 0.000 2.394 180 K HA 0.773 5.093 4.320 0.000 0.000 0.260 180 K C -0.410 176.250 176.600 0.100 0.000 0.967 180 K CA -0.437 55.960 56.287 0.183 0.000 0.855 180 K CB 1.526 34.066 32.500 0.068 0.000 1.101 180 K HN 0.838 nan 8.250 nan 0.000 0.433 181 A N 3.106 125.965 122.820 0.066 0.000 2.289 181 A HA 0.735 5.055 4.320 0.000 0.000 0.298 181 A C -0.798 176.804 177.584 0.030 0.000 1.208 181 A CA -0.366 51.698 52.037 0.044 0.000 0.845 181 A CB 0.849 19.865 19.000 0.028 0.000 1.125 181 A HN 0.818 nan 8.150 nan 0.000 0.517 182 A N 1.477 124.317 122.820 0.033 0.000 2.572 182 A HA 0.918 5.238 4.320 0.000 0.000 0.295 182 A C 0.119 177.717 177.584 0.023 0.000 1.072 182 A CA -0.083 51.970 52.037 0.026 0.000 0.691 182 A CB 1.112 20.139 19.000 0.045 0.000 1.291 182 A HN 2.796 nan 8.150 nan 0.000 0.404 183 G N -0.435 108.369 108.800 0.007 0.000 3.409 183 G HA2 0.495 4.456 3.960 0.000 0.000 0.686 183 G HA3 0.495 4.456 3.960 0.000 0.000 0.686 183 G C 1.284 176.163 174.900 -0.034 0.000 1.017 183 G CA 0.847 45.938 45.100 -0.014 0.000 0.854 183 G HN 2.890 nan 8.290 nan 0.000 0.508 184 G N 0.495 109.263 108.800 -0.054 0.000 2.155 184 G HA2 -0.205 3.756 3.960 0.000 0.000 0.257 184 G HA3 -0.205 3.756 3.960 0.000 0.000 0.257 184 G C 0.566 175.441 174.900 -0.042 0.000 0.983 184 G CA 0.581 45.649 45.100 -0.054 0.000 0.676 184 G HN 1.707 nan 8.290 nan 0.000 0.528 185 I N 0.814 121.362 120.570 -0.037 0.000 2.329 185 I HA 0.290 4.460 4.170 0.000 0.000 0.295 185 I C 1.455 177.551 176.117 -0.035 0.000 1.109 185 I CA -0.524 60.758 61.300 -0.030 0.000 1.297 185 I CB 0.656 38.642 38.000 -0.023 0.000 1.433 185 I HN -0.015 nan 8.210 nan 0.000 0.509 186 R N 3.512 123.993 120.500 -0.032 0.000 2.369 186 R HA 0.144 4.484 4.340 0.000 0.000 0.210 186 R C -0.003 176.282 176.300 -0.024 0.000 0.881 186 R CA 0.276 56.357 56.100 -0.033 0.000 1.031 186 R CB 0.302 30.581 30.300 -0.035 0.000 1.184 186 R HN 0.648 nan 8.270 nan 0.000 0.581 187 D N -0.563 119.826 120.400 -0.019 0.000 2.340 187 D HA 0.154 4.794 4.640 0.000 0.000 0.240 187 D C 0.425 176.722 176.300 -0.006 0.000 1.001 187 D CA -0.675 53.318 54.000 -0.012 0.000 0.888 187 D CB 2.241 43.034 40.800 -0.012 0.000 1.310 187 D HN -0.247 nan 8.370 nan 0.000 0.474 188 R N 0.645 121.145 120.500 -0.001 0.000 2.091 188 R HA -0.197 4.143 4.340 0.000 0.000 0.238 188 R C 1.909 178.211 176.300 0.004 0.000 1.136 188 R CA 1.716 57.820 56.100 0.007 0.000 0.959 188 R CB -0.045 30.262 30.300 0.012 0.000 0.856 188 R HN 0.706 nan 8.270 nan 0.000 0.437 189 E N -0.703 119.497 120.200 0.000 0.000 2.118 189 E HA -0.170 4.181 4.350 0.000 0.000 0.195 189 E C 1.305 177.902 176.600 -0.005 0.000 0.992 189 E CA 1.825 58.224 56.400 -0.002 0.000 0.804 189 E CB 0.046 29.744 29.700 -0.003 0.000 0.741 189 E HN 0.316 nan 8.360 nan 0.000 0.458 190 T N 0.467 115.017 114.554 -0.007 0.000 2.812 190 T HA -0.037 4.313 4.350 0.000 0.000 0.264 190 T C 1.858 176.553 174.700 -0.009 0.000 1.042 190 T CA 1.127 63.222 62.100 -0.009 0.000 1.140 190 T CB -0.271 68.590 68.868 -0.012 0.000 0.870 190 T HN 0.352 nan 8.240 nan 0.000 0.445 191 A N 1.402 124.219 122.820 -0.005 0.000 1.883 191 A HA -0.027 4.293 4.320 0.000 0.000 0.217 191 A C 2.264 179.842 177.584 -0.010 0.000 1.186 191 A CA 1.342 53.377 52.037 -0.003 0.000 0.624 191 A CB -0.910 18.096 19.000 0.009 0.000 0.822 191 A HN 0.476 nan 8.150 nan 0.000 0.444 192 L N -1.349 119.869 121.223 -0.007 0.000 2.217 192 L HA -0.116 4.224 4.340 0.000 0.000 0.211 192 L C 2.808 179.664 176.870 -0.022 0.000 1.107 192 L CA 0.936 55.766 54.840 -0.016 0.000 0.783 192 L CB -0.359 41.697 42.059 -0.005 0.000 0.919 192 L HN 0.355 nan 8.230 nan 0.000 0.442 193 R N -0.863 119.628 120.500 -0.016 0.000 2.090 193 R HA -0.068 4.273 4.340 0.000 0.000 0.228 193 R C 2.303 178.591 176.300 -0.019 0.000 1.110 193 R CA 0.971 57.061 56.100 -0.016 0.000 0.973 193 R CB -0.156 30.137 30.300 -0.011 0.000 0.869 193 R HN 0.251 nan 8.270 nan 0.000 0.440 194 M N 0.597 120.187 119.600 -0.018 0.000 2.117 194 M HA -0.137 4.343 4.480 0.000 0.000 0.262 194 M C 2.296 178.579 176.300 -0.028 0.000 1.065 194 M CA 1.598 56.889 55.300 -0.015 0.000 1.114 194 M CB -0.692 31.903 32.600 -0.009 0.000 1.361 194 M HN 0.173 nan 8.290 nan 0.000 0.408 195 L N -0.474 120.718 121.223 -0.052 0.000 2.093 195 L HA -0.207 4.133 4.340 0.000 0.000 0.208 195 L C 2.529 179.355 176.870 -0.073 0.000 1.085 195 L CA 1.160 55.944 54.840 -0.093 0.000 0.755 195 L CB -0.664 41.293 42.059 -0.169 0.000 0.904 195 L HN 0.314 nan 8.230 nan 0.000 0.435 196 K N 0.485 120.853 120.400 -0.053 0.000 2.211 196 K HA -0.097 4.223 4.320 0.000 0.000 0.203 196 K C 1.997 178.581 176.600 -0.027 0.000 1.050 196 K CA 1.017 57.281 56.287 -0.038 0.000 0.945 196 K CB 0.014 32.498 32.500 -0.027 0.000 0.732 196 K HN 0.256 nan 8.250 nan 0.000 0.451 197 A N -0.219 122.587 122.820 -0.023 0.000 2.168 197 A HA 0.127 4.447 4.320 0.000 0.000 0.215 197 A C 1.447 179.023 177.584 -0.014 0.000 1.152 197 A CA 1.216 53.244 52.037 -0.014 0.000 0.716 197 A CB -0.220 18.775 19.000 -0.008 0.000 0.794 197 A HN 0.553 nan 8.150 nan 0.000 0.465 198 G N -2.763 106.024 108.800 -0.021 0.000 2.367 198 G HA2 0.240 4.200 3.960 0.000 0.000 0.181 198 G HA3 0.240 4.200 3.960 0.000 0.000 0.181 198 G C 0.373 175.264 174.900 -0.015 0.000 1.000 198 G CA -0.012 45.076 45.100 -0.020 0.000 0.693 198 G HN 1.348 nan 8.290 nan 0.000 0.480 199 A N 0.904 123.720 122.820 -0.008 0.000 2.425 199 A HA 0.669 4.989 4.320 0.000 0.000 0.249 199 A C 1.499 179.087 177.584 0.006 0.000 1.084 199 A CA 1.249 53.298 52.037 0.021 0.000 0.781 199 A CB 0.578 19.593 19.000 0.026 0.000 1.019 199 A HN 1.527 nan 8.150 nan 0.000 0.490 200 S N 0.930 116.677 115.700 0.079 0.000 2.512 200 S HA 0.333 4.803 4.470 0.000 0.000 0.216 200 S C 0.576 175.280 174.600 0.173 0.000 1.006 200 S CA -0.036 58.223 58.200 0.097 0.000 0.915 200 S CB 0.056 63.321 63.200 0.108 0.000 0.824 200 S HN 0.761 nan 8.310 nan 0.000 0.497 201 R N 0.256 120.862 120.500 0.176 0.000 2.698 201 R HA 0.713 5.053 4.340 0.000 0.000 0.275 201 R C -2.081 174.247 176.300 0.047 0.000 1.001 201 R CA -0.628 55.520 56.100 0.081 0.000 0.896 201 R CB 1.324 31.590 30.300 -0.057 0.000 1.218 201 R HN 0.289 nan 8.270 nan 0.000 0.462 202 L N 2.161 123.402 121.223 0.029 0.000 2.362 202 L HA 0.677 5.017 4.340 0.000 0.000 0.275 202 L C 0.179 177.040 176.870 -0.015 0.000 0.998 202 L CA -1.178 53.670 54.840 0.013 0.000 0.820 202 L CB 2.388 44.461 42.059 0.023 0.000 1.270 202 L HN 0.820 nan 8.230 nan 0.000 0.415 203 G N 0.407 109.195 108.800 -0.021 0.000 2.384 203 G HA2 0.545 4.505 3.960 0.000 0.000 0.316 203 G HA3 0.545 4.505 3.960 0.000 0.000 0.316 203 G C -0.698 174.177 174.900 -0.041 0.000 1.160 203 G CA -0.181 44.897 45.100 -0.037 0.000 0.936 203 G HN 0.465 nan 8.290 nan 0.000 0.455 204 T N 0.110 114.619 114.554 -0.074 0.000 2.932 204 T HA 0.432 4.782 4.350 0.000 0.000 0.318 204 T C 0.810 175.440 174.700 -0.117 0.000 1.265 204 T CA -0.412 61.640 62.100 -0.081 0.000 1.036 204 T CB 1.552 70.377 68.868 -0.071 0.000 1.209 204 T HN 0.189 nan 8.240 nan 0.000 0.484 205 S N 1.523 117.157 115.700 -0.110 0.000 2.548 205 S HA 0.130 4.600 4.470 0.000 0.000 0.215 205 S C 1.199 175.746 174.600 -0.088 0.000 0.976 205 S CA -0.125 57.991 58.200 -0.140 0.000 0.908 205 S CB 0.268 63.394 63.200 -0.123 0.000 0.781 205 S HN 0.631 nan 8.310 nan 0.000 0.519 206 S N 1.460 117.117 115.700 -0.071 0.000 2.573 206 S HA 0.227 4.697 4.470 0.000 0.000 0.244 206 S C 1.806 176.366 174.600 -0.066 0.000 0.984 206 S CA -0.151 58.019 58.200 -0.051 0.000 1.001 206 S CB 0.257 63.428 63.200 -0.049 0.000 0.788 206 S HN 0.578 nan 8.310 nan 0.000 0.456 207 G N 1.830 110.559 108.800 -0.118 0.000 2.476 207 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 207 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 207 G C 1.344 176.210 174.900 -0.056 0.000 1.164 207 G CA 1.150 46.067 45.100 -0.305 0.000 0.768 207 G HN 0.461 nan 8.290 nan 0.000 0.560 208 V N 1.529 121.388 119.914 -0.091 0.000 2.287 208 V HA -0.150 3.970 4.120 0.000 0.000 0.248 208 V C 3.323 179.307 176.094 -0.184 0.000 1.053 208 V CA 2.101 64.248 62.300 -0.256 0.000 1.027 208 V CB -0.932 30.744 31.823 -0.245 0.000 0.646 208 V HN 0.493 nan 8.190 nan 0.000 0.447 209 A N -0.391 122.376 122.820 -0.087 0.000 1.969 209 A HA -0.087 4.233 4.320 0.000 0.000 0.218 209 A C 2.161 179.723 177.584 -0.037 0.000 1.169 209 A CA 1.476 53.480 52.037 -0.054 0.000 0.635 209 A CB -0.470 18.509 19.000 -0.035 0.000 0.810 209 A HN 0.538 nan 8.150 nan 0.000 0.445 210 L N -0.402 120.806 121.223 -0.025 0.000 2.217 210 L HA 0.007 4.347 4.340 0.000 0.000 0.211 210 L C 1.080 177.963 176.870 0.022 0.000 1.107 210 L CA 0.533 55.376 54.840 0.004 0.000 0.783 210 L CB -0.604 41.465 42.059 0.017 0.000 0.919 210 L HN 0.433 nan 8.230 nan 0.000 0.442 211 V N 0.000 119.919 119.914 0.009 0.000 2.409 211 V HA 0.000 4.120 4.120 0.000 0.000 0.244 211 V CA 0.000 62.311 62.300 0.018 0.000 1.235 211 V CB 0.000 31.848 31.823 0.042 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556