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 2id3_1_A DATA FIRST_RESID 13 DATA SEQUENCE GGRTARIREA VLLAAGDALA ADGFDALDLG EIARRAGVGK TTVYRRWGTP DATA SEQUENCE GGLAADLLAD XAEQSLPRAD TGALEEDLRA NARLVVRTLD DPRQGRLFRA DATA SEQUENCE LIAASLCNEQ AAEALHRFYA VRVDEWAGCV RDAVARGEVP DGTDPHGVVA DATA SEQUENCE AVSAPLYYAL LNTGRSLTEA DADRAARAAS TAARAGVWVT G 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.908 174.900 0.013 0.000 0.946 13 G CA 0.000 45.107 45.100 0.012 0.000 0.502 14 G N 1.389 110.197 108.800 0.014 0.000 2.601 14 G HA2 -0.030 3.931 3.960 0.000 0.000 0.252 14 G HA3 -0.030 3.931 3.960 0.000 0.000 0.252 14 G C 1.172 176.084 174.900 0.020 0.000 1.294 14 G CA 1.004 46.113 45.100 0.014 0.000 0.912 14 G HN 1.741 nan 8.290 nan 0.000 0.574 15 R N -0.484 120.028 120.500 0.019 0.000 2.127 15 R HA -0.019 4.322 4.340 0.000 0.000 0.238 15 R C 2.802 179.123 176.300 0.036 0.000 1.134 15 R CA 3.058 59.173 56.100 0.026 0.000 0.975 15 R CB -1.127 29.186 30.300 0.023 0.000 0.865 15 R HN 0.638 nan 8.270 nan 0.000 0.447 16 T N -0.061 114.511 114.554 0.030 0.000 2.746 16 T HA -0.090 4.260 4.350 0.000 0.000 0.267 16 T C 1.736 176.470 174.700 0.057 0.000 1.039 16 T CA 1.467 63.588 62.100 0.036 0.000 1.142 16 T CB -0.406 68.468 68.868 0.011 0.000 0.866 16 T HN 0.445 nan 8.240 nan 0.000 0.444 17 A N 1.682 124.529 122.820 0.045 0.000 1.929 17 A HA -0.047 4.273 4.320 0.000 0.000 0.216 17 A C 2.393 180.014 177.584 0.062 0.000 1.176 17 A CA 0.858 52.928 52.037 0.054 0.000 0.628 17 A CB -0.249 18.772 19.000 0.036 0.000 0.816 17 A HN 0.183 nan 8.150 nan 0.000 0.444 18 R N -0.170 120.360 120.500 0.050 0.000 2.075 18 R HA 0.023 4.363 4.340 0.000 0.000 0.232 18 R C 1.954 178.287 176.300 0.055 0.000 1.126 18 R CA 1.203 57.328 56.100 0.042 0.000 0.963 18 R CB -0.930 29.387 30.300 0.030 0.000 0.858 18 R HN 0.630 nan 8.270 nan 0.000 0.435 19 I N 0.504 121.122 120.570 0.079 0.000 2.179 19 I HA -0.294 3.876 4.170 0.000 0.000 0.242 19 I C 2.851 179.067 176.117 0.164 0.000 1.088 19 I CA 1.326 62.693 61.300 0.112 0.000 1.357 19 I CB -0.275 37.812 38.000 0.144 0.000 1.051 19 I HN 0.136 nan 8.210 nan 0.000 0.409 20 R N 1.239 121.883 120.500 0.240 0.000 2.073 20 R HA -0.211 4.130 4.340 0.000 0.000 0.234 20 R C 2.130 178.499 176.300 0.115 0.000 1.134 20 R CA 1.828 58.127 56.100 0.333 0.000 0.952 20 R CB -0.171 30.332 30.300 0.338 0.000 0.850 20 R HN 0.360 nan 8.270 nan 0.000 0.433 21 E N 0.051 120.294 120.200 0.072 0.000 2.070 21 E HA -0.235 4.115 4.350 0.000 0.000 0.197 21 E C 2.001 178.586 176.600 -0.025 0.000 1.004 21 E CA 1.517 57.928 56.400 0.019 0.000 0.805 21 E CB -0.205 29.507 29.700 0.020 0.000 0.744 21 E HN 0.522 nan 8.360 nan 0.000 0.451 22 A N 0.783 123.588 122.820 -0.024 0.000 1.902 22 A HA -0.150 4.170 4.320 0.000 0.000 0.217 22 A C 2.506 180.018 177.584 -0.120 0.000 1.181 22 A CA 1.269 53.273 52.037 -0.055 0.000 0.623 22 A CB -0.642 18.339 19.000 -0.033 0.000 0.818 22 A HN 0.134 nan 8.150 nan 0.000 0.443 23 V N 0.070 119.874 119.914 -0.184 0.000 2.358 23 V HA -0.212 3.909 4.120 0.000 0.000 0.246 23 V C 2.521 178.385 176.094 -0.383 0.000 1.047 23 V CA 1.812 63.886 62.300 -0.377 0.000 1.035 23 V CB -0.613 30.771 31.823 -0.731 0.000 0.658 23 V HN 0.556 nan 8.190 nan 0.000 0.452 24 L N -0.922 120.130 121.223 -0.286 0.000 2.109 24 L HA -0.119 4.222 4.340 0.000 0.000 0.207 24 L C 2.412 179.185 176.870 -0.162 0.000 1.086 24 L CA 0.964 55.669 54.840 -0.226 0.000 0.760 24 L CB -0.518 41.468 42.059 -0.120 0.000 0.910 24 L HN 0.343 nan 8.230 nan 0.000 0.437 25 L N 0.513 121.662 121.223 -0.122 0.000 2.017 25 L HA -0.159 4.182 4.340 0.000 0.000 0.208 25 L C 2.647 179.452 176.870 -0.108 0.000 1.073 25 L CA 2.053 56.836 54.840 -0.094 0.000 0.745 25 L CB -0.621 41.397 42.059 -0.068 0.000 0.894 25 L HN 0.135 nan 8.230 nan 0.000 0.432 26 A N -0.556 122.185 122.820 -0.131 0.000 1.933 26 A HA -0.080 4.240 4.320 0.000 0.000 0.218 26 A C 2.443 179.941 177.584 -0.144 0.000 1.175 26 A CA 1.742 53.701 52.037 -0.130 0.000 0.628 26 A CB -1.148 17.765 19.000 -0.145 0.000 0.814 26 A HN 0.591 nan 8.150 nan 0.000 0.444 27 A N -0.432 122.277 122.820 -0.185 0.000 1.902 27 A HA 0.137 4.457 4.320 0.000 0.000 0.217 27 A C 2.419 179.924 177.584 -0.130 0.000 1.181 27 A CA 1.893 53.825 52.037 -0.175 0.000 0.623 27 A CB -1.391 17.473 19.000 -0.226 0.000 0.818 27 A HN 0.714 nan 8.150 nan 0.000 0.443 28 G N -0.175 108.547 108.800 -0.130 0.000 2.418 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 28 G C 1.156 176.003 174.900 -0.088 0.000 1.158 28 G CA 1.260 46.290 45.100 -0.117 0.000 0.771 28 G HN 0.448 nan 8.290 nan 0.000 0.545 29 D N 0.973 121.325 120.400 -0.080 0.000 2.097 29 D HA -0.035 4.605 4.640 0.000 0.000 0.195 29 D C 2.829 179.095 176.300 -0.057 0.000 0.989 29 D CA 1.316 55.279 54.000 -0.061 0.000 0.827 29 D CB -0.486 40.279 40.800 -0.059 0.000 0.966 29 D HN 0.303 nan 8.370 nan 0.000 0.456 30 A N 0.491 123.269 122.820 -0.070 0.000 1.898 30 A HA -0.090 4.230 4.320 0.000 0.000 0.216 30 A C 2.404 179.959 177.584 -0.048 0.000 1.181 30 A CA 0.797 52.795 52.037 -0.063 0.000 0.620 30 A CB -0.740 18.210 19.000 -0.083 0.000 0.819 30 A HN 0.189 nan 8.150 nan 0.000 0.442 31 L N -0.737 120.458 121.223 -0.047 0.000 2.017 31 L HA -0.212 4.128 4.340 0.000 0.000 0.208 31 L C 3.087 179.948 176.870 -0.016 0.000 1.073 31 L CA 1.211 56.040 54.840 -0.019 0.000 0.745 31 L CB -0.481 41.561 42.059 -0.028 0.000 0.894 31 L HN 0.433 nan 8.230 nan 0.000 0.432 32 A N -0.374 122.428 122.820 -0.031 0.000 1.930 32 A HA -0.095 4.226 4.320 0.000 0.000 0.217 32 A C 2.469 180.048 177.584 -0.009 0.000 1.175 32 A CA 1.585 53.611 52.037 -0.017 0.000 0.627 32 A CB -0.583 18.404 19.000 -0.022 0.000 0.815 32 A HN 0.408 nan 8.150 nan 0.000 0.443 33 A N -0.832 121.978 122.820 -0.017 0.000 1.872 33 A HA -0.036 4.284 4.320 0.000 0.000 0.214 33 A C 1.551 179.128 177.584 -0.011 0.000 1.187 33 A CA 1.747 53.775 52.037 -0.015 0.000 0.614 33 A CB -0.109 18.877 19.000 -0.023 0.000 0.826 33 A HN 0.402 nan 8.150 nan 0.000 0.442 34 D N -2.483 117.909 120.400 -0.014 0.000 2.510 34 D HA 0.364 5.004 4.640 0.000 0.000 0.234 34 D C 0.832 177.129 176.300 -0.004 0.000 1.178 34 D CA 1.064 55.055 54.000 -0.014 0.000 0.816 34 D CB 0.822 41.605 40.800 -0.028 0.000 1.143 34 D HN 0.655 nan 8.370 nan 0.000 0.526 35 G N 1.125 109.932 108.800 0.011 0.000 2.756 35 G HA2 -0.299 3.661 3.960 0.000 0.000 0.678 35 G HA3 -0.299 3.661 3.960 0.000 0.000 0.678 35 G C 0.259 175.204 174.900 0.074 0.000 1.349 35 G CA -0.311 44.819 45.100 0.050 0.000 0.847 35 G HN 0.073 nan 8.290 nan 0.000 0.548 36 F N 0.540 120.472 119.950 -0.030 0.000 2.146 36 F HA 0.045 4.572 4.527 0.001 0.000 0.298 36 F C 2.190 177.975 175.800 -0.025 0.000 1.096 36 F CA 2.395 60.375 58.000 -0.033 0.000 1.275 36 F CB -0.213 38.771 39.000 -0.027 0.000 1.008 36 F HN 0.593 nan 8.300 nan 0.000 0.480 37 D N -0.196 120.160 120.400 -0.074 0.000 2.350 37 D HA -0.065 4.575 4.640 0.000 0.000 0.216 37 D C 1.871 178.055 176.300 -0.193 0.000 0.968 37 D CA 1.003 54.898 54.000 -0.177 0.000 0.894 37 D CB -0.067 40.718 40.800 -0.025 0.000 0.909 37 D HN 0.309 nan 8.370 nan 0.000 0.520 38 A N -0.444 122.284 122.820 -0.153 0.000 2.195 38 A HA 0.185 4.505 4.320 0.000 0.000 0.210 38 A C 0.761 178.252 177.584 -0.155 0.000 1.165 38 A CA -0.280 51.685 52.037 -0.121 0.000 0.806 38 A CB -0.133 18.824 19.000 -0.071 0.000 0.847 38 A HN 0.260 nan 8.150 nan 0.000 0.482 39 L N 1.318 122.400 121.223 -0.236 0.000 2.455 39 L HA 0.278 4.618 4.340 0.000 0.000 0.272 39 L C -0.559 176.192 176.870 -0.198 0.000 1.174 39 L CA 0.338 55.049 54.840 -0.216 0.000 0.869 39 L CB 0.444 42.343 42.059 -0.266 0.000 1.130 39 L HN 0.248 nan 8.230 nan 0.000 0.474 40 D N 3.856 124.168 120.400 -0.147 0.000 2.863 40 D HA 0.126 4.766 4.640 0.000 0.000 0.245 40 D C 0.572 176.782 176.300 -0.150 0.000 1.211 40 D CA -0.503 53.430 54.000 -0.112 0.000 0.888 40 D CB 1.602 42.363 40.800 -0.065 0.000 1.483 40 D HN 0.390 nan 8.370 nan 0.000 0.533 41 L N 3.464 124.560 121.223 -0.211 0.000 2.191 41 L HA 0.080 4.421 4.340 0.000 0.000 0.212 41 L C 2.516 179.131 176.870 -0.426 0.000 1.103 41 L CA 1.835 56.428 54.840 -0.412 0.000 0.769 41 L CB -0.539 41.108 42.059 -0.686 0.000 0.908 41 L HN 0.682 nan 8.230 nan 0.000 0.438 42 G N -1.205 107.458 108.800 -0.229 0.000 2.402 42 G HA2 -0.223 3.738 3.960 0.000 0.000 0.216 42 G HA3 -0.223 3.738 3.960 0.000 0.000 0.216 42 G C 1.570 176.436 174.900 -0.056 0.000 1.162 42 G CA 0.503 45.581 45.100 -0.036 0.000 0.777 42 G HN 0.411 nan 8.290 nan 0.000 0.539 43 E N -0.138 120.022 120.200 -0.066 0.000 2.106 43 E HA -0.055 4.296 4.350 0.000 0.000 0.192 43 E C 2.515 179.059 176.600 -0.095 0.000 0.984 43 E CA 0.409 56.770 56.400 -0.066 0.000 0.806 43 E CB -0.039 29.623 29.700 -0.064 0.000 0.750 43 E HN 0.277 nan 8.360 nan 0.000 0.458 44 I N 1.090 121.576 120.570 -0.140 0.000 2.226 44 I HA -0.243 3.928 4.170 0.000 0.000 0.245 44 I C 2.468 178.493 176.117 -0.153 0.000 1.100 44 I CA 1.141 62.340 61.300 -0.168 0.000 1.374 44 I CB -1.335 36.523 38.000 -0.236 0.000 1.057 44 I HN 0.053 nan 8.210 nan 0.000 0.413 45 A N 0.819 123.550 122.820 -0.147 0.000 1.908 45 A HA -0.259 4.062 4.320 0.000 0.000 0.218 45 A C 2.558 180.108 177.584 -0.057 0.000 1.181 45 A CA 1.986 53.966 52.037 -0.095 0.000 0.627 45 A CB -0.709 18.250 19.000 -0.068 0.000 0.818 45 A HN 0.392 nan 8.150 nan 0.000 0.445 46 R N -0.540 119.931 120.500 -0.049 0.000 2.075 46 R HA -0.102 4.238 4.340 0.000 0.000 0.232 46 R C 2.356 178.633 176.300 -0.039 0.000 1.126 46 R CA 1.526 57.607 56.100 -0.031 0.000 0.963 46 R CB -0.242 30.044 30.300 -0.023 0.000 0.858 46 R HN 0.518 nan 8.270 nan 0.000 0.435 47 R N -0.265 120.202 120.500 -0.056 0.000 2.092 47 R HA -0.026 4.315 4.340 0.000 0.000 0.231 47 R C 2.124 178.389 176.300 -0.059 0.000 1.119 47 R CA 1.333 57.399 56.100 -0.057 0.000 0.970 47 R CB -0.170 30.087 30.300 -0.071 0.000 0.864 47 R HN 0.246 nan 8.270 nan 0.000 0.440 48 A N 0.110 122.886 122.820 -0.073 0.000 2.208 48 A HA 0.181 4.502 4.320 0.000 0.000 0.209 48 A C 1.325 178.885 177.584 -0.040 0.000 1.161 48 A CA 0.721 52.717 52.037 -0.068 0.000 0.782 48 A CB -0.152 18.787 19.000 -0.101 0.000 0.816 48 A HN 0.439 nan 8.150 nan 0.000 0.477 49 G N -1.194 107.587 108.800 -0.031 0.000 2.225 49 G HA2 -0.130 3.830 3.960 0.000 0.000 0.264 49 G HA3 -0.130 3.830 3.960 0.000 0.000 0.264 49 G C -0.070 174.828 174.900 -0.002 0.000 1.060 49 G CA 0.327 45.419 45.100 -0.014 0.000 0.833 49 G HN 0.888 nan 8.290 nan 0.000 0.498 50 V N -0.446 119.467 119.914 -0.002 0.000 2.823 50 V HA 0.838 4.958 4.120 0.000 0.000 0.312 50 V C 1.149 177.260 176.094 0.029 0.000 1.072 50 V CA -0.304 62.008 62.300 0.020 0.000 0.937 50 V CB 1.977 33.815 31.823 0.026 0.000 1.013 50 V HN 0.883 nan 8.190 nan 0.000 0.430 51 G N 1.807 110.635 108.800 0.046 0.000 2.380 51 G HA2 0.151 4.111 3.960 0.000 0.000 0.242 51 G HA3 0.151 4.111 3.960 0.000 0.000 0.242 51 G C 0.836 175.785 174.900 0.081 0.000 1.298 51 G CA 0.185 45.320 45.100 0.058 0.000 0.878 51 G HN 0.993 nan 8.290 nan 0.000 0.542 52 K N 0.623 121.082 120.400 0.099 0.000 2.147 52 K HA -0.155 4.165 4.320 0.000 0.000 0.205 52 K C 2.222 178.983 176.600 0.269 0.000 1.049 52 K CA 1.845 58.227 56.287 0.158 0.000 0.936 52 K CB -0.489 32.154 32.500 0.238 0.000 0.722 52 K HN 0.524 nan 8.250 nan 0.000 0.446 53 T N -1.022 113.653 114.554 0.203 0.000 2.788 53 T HA -0.127 4.223 4.350 0.000 0.000 0.268 53 T C 1.972 176.781 174.700 0.181 0.000 1.044 53 T CA 1.848 64.065 62.100 0.195 0.000 1.139 53 T CB -0.881 68.049 68.868 0.102 0.000 0.867 53 T HN 0.257 nan 8.240 nan 0.000 0.454 54 T N 1.764 116.404 114.554 0.143 0.000 2.746 54 T HA -0.041 4.310 4.350 0.000 0.000 0.267 54 T C 2.112 176.935 174.700 0.206 0.000 1.039 54 T CA 1.374 63.553 62.100 0.132 0.000 1.142 54 T CB -0.608 68.334 68.868 0.123 0.000 0.866 54 T HN 0.294 nan 8.240 nan 0.000 0.444 55 V N 0.258 120.312 119.914 0.232 0.000 2.295 55 V HA -0.173 3.947 4.120 0.000 0.000 0.246 55 V C 2.121 178.361 176.094 0.244 0.000 1.049 55 V CA 1.592 64.071 62.300 0.297 0.000 1.024 55 V CB -0.842 30.985 31.823 0.006 0.000 0.648 55 V HN 0.485 nan 8.190 nan 0.000 0.447 56 Y N 0.246 120.646 120.300 0.167 0.000 2.224 56 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 56 Y C 2.726 178.678 175.900 0.086 0.000 1.146 56 Y CA 1.946 60.117 58.100 0.119 0.000 1.182 56 Y CB -0.435 38.065 38.460 0.067 0.000 0.983 56 Y HN 0.081 nan 8.280 nan 0.000 0.524 57 R N 0.584 121.207 120.500 0.205 0.000 2.081 57 R HA -0.140 4.200 4.340 0.000 0.000 0.235 57 R C 2.131 178.412 176.300 -0.032 0.000 1.131 57 R CA 1.595 57.739 56.100 0.073 0.000 0.960 57 R CB -0.073 30.250 30.300 0.039 0.000 0.856 57 R HN 0.275 nan 8.270 nan 0.000 0.436 58 R N -1.334 119.093 120.500 -0.121 0.000 2.127 58 R HA -0.022 4.319 4.340 0.000 0.000 0.217 58 R C 1.657 177.595 176.300 -0.603 0.000 1.074 58 R CA 1.061 56.853 56.100 -0.514 0.000 0.991 58 R CB 0.120 29.787 30.300 -1.055 0.000 0.895 58 R HN 0.392 nan 8.270 nan 0.000 0.450 59 W N -0.901 120.402 121.300 0.004 0.000 2.901 59 W HA 0.264 4.924 4.660 -0.000 0.000 0.281 59 W C 1.333 177.864 176.519 0.020 0.000 1.167 59 W CA 0.717 58.062 57.345 -0.001 0.000 1.506 59 W CB 0.520 29.962 29.460 -0.030 0.000 0.985 59 W HN 0.352 nan 8.180 nan 0.000 0.590 60 G N 1.093 110.030 108.800 0.228 0.000 4.148 60 G HA2 -0.368 3.593 3.960 0.000 0.000 0.221 60 G HA3 -0.368 3.593 3.960 0.000 0.000 0.221 60 G C 0.426 175.447 174.900 0.202 0.000 1.373 60 G CA 1.566 46.780 45.100 0.191 0.000 0.940 60 G HN 0.256 nan 8.290 nan 0.000 0.610 61 T N -2.759 111.897 114.554 0.170 0.000 2.864 61 T HA 0.694 5.044 4.350 0.000 0.000 0.299 61 T C -1.957 172.805 174.700 0.103 0.000 1.166 61 T CA -0.554 61.623 62.100 0.129 0.000 1.007 61 T CB 2.600 71.543 68.868 0.125 0.000 1.219 61 T HN 0.047 nan 8.240 nan 0.000 0.506 62 P HA -0.023 nan 4.420 nan 0.000 0.216 62 P C 1.803 179.268 177.300 0.275 0.000 1.153 62 P CA 1.695 64.805 63.100 0.017 0.000 0.858 62 P CB -0.398 31.129 31.700 -0.288 0.000 0.789 63 G N -0.513 108.504 108.800 0.363 0.000 2.422 63 G HA2 -0.210 3.751 3.960 0.000 0.000 0.218 63 G HA3 -0.210 3.751 3.960 0.000 0.000 0.218 63 G C 1.795 176.801 174.900 0.176 0.000 1.146 63 G CA 0.920 46.212 45.100 0.320 0.000 0.769 63 G HN 0.375 nan 8.290 nan 0.000 0.547 64 G N 0.554 109.458 108.800 0.174 0.000 2.422 64 G HA2 -0.097 3.864 3.960 0.000 0.000 0.218 64 G HA3 -0.097 3.864 3.960 0.000 0.000 0.218 64 G C 1.691 176.748 174.900 0.260 0.000 1.140 64 G CA 0.986 46.200 45.100 0.189 0.000 0.775 64 G HN 0.382 nan 8.290 nan 0.000 0.545 65 L N 1.357 122.697 121.223 0.196 0.000 2.027 65 L HA 0.259 4.599 4.340 0.000 0.000 0.206 65 L C 3.019 179.896 176.870 0.011 0.000 1.074 65 L CA 1.999 56.854 54.840 0.024 0.000 0.745 65 L CB -0.922 41.058 42.059 -0.132 0.000 0.898 65 L HN 0.218 nan 8.230 nan 0.000 0.433 66 A N -0.358 122.501 122.820 0.065 0.000 1.902 66 A HA -0.124 4.196 4.320 0.000 0.000 0.217 66 A C 2.468 180.038 177.584 -0.024 0.000 1.181 66 A CA 1.952 53.994 52.037 0.008 0.000 0.623 66 A CB -1.223 17.791 19.000 0.024 0.000 0.818 66 A HN 0.565 nan 8.150 nan 0.000 0.443 67 A N -0.221 122.611 122.820 0.020 0.000 1.908 67 A HA -0.251 4.069 4.320 0.000 0.000 0.218 67 A C 1.897 179.510 177.584 0.049 0.000 1.181 67 A CA 2.343 54.392 52.037 0.020 0.000 0.627 67 A CB -0.693 18.334 19.000 0.044 0.000 0.818 67 A HN 0.515 nan 8.150 nan 0.000 0.445 68 D N -0.968 119.503 120.400 0.118 0.000 2.149 68 D HA -0.089 4.552 4.640 0.000 0.000 0.201 68 D C 1.762 178.109 176.300 0.079 0.000 0.972 68 D CA 0.917 55.013 54.000 0.160 0.000 0.835 68 D CB -0.194 40.844 40.800 0.396 0.000 0.966 68 D HN 0.242 nan 8.370 nan 0.000 0.476 69 L N 0.275 121.500 121.223 0.004 0.000 2.042 69 L HA -0.093 4.248 4.340 0.000 0.000 0.210 69 L C 2.101 178.915 176.870 -0.094 0.000 1.076 69 L CA 1.543 56.342 54.840 -0.068 0.000 0.749 69 L CB -0.590 41.392 42.059 -0.129 0.000 0.893 69 L HN 0.128 nan 8.230 nan 0.000 0.432 70 L N -0.817 120.341 121.223 -0.109 0.000 2.131 70 L HA -0.174 4.167 4.340 0.000 0.000 0.210 70 L C 2.605 179.484 176.870 0.016 0.000 1.092 70 L CA 1.045 55.806 54.840 -0.131 0.000 0.759 70 L CB -0.775 41.208 42.059 -0.126 0.000 0.903 70 L HN 0.404 nan 8.230 nan 0.000 0.435 71 A N -0.600 122.244 122.820 0.039 0.000 1.898 71 A HA -0.181 4.139 4.320 0.000 0.000 0.216 71 A C 1.195 178.826 177.584 0.077 0.000 1.181 71 A CA 0.998 53.079 52.037 0.073 0.000 0.620 71 A CB -0.473 18.568 19.000 0.068 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 75 E N 0.037 120.296 120.200 0.099 0.000 2.209 75 E HA -0.209 4.141 4.350 0.000 0.000 0.196 75 E C 1.202 177.838 176.600 0.059 0.000 0.993 75 E CA 1.466 57.903 56.400 0.062 0.000 0.819 75 E CB 0.054 29.786 29.700 0.054 0.000 0.745 75 E HN 0.562 nan 8.360 nan 0.000 0.477 76 Q N -0.036 119.814 119.800 0.083 0.000 2.319 76 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 76 Q C 0.550 176.605 176.000 0.092 0.000 0.896 76 Q CA 0.019 55.868 55.803 0.076 0.000 0.942 76 Q CB 0.716 29.500 28.738 0.076 0.000 1.083 76 Q HN -0.019 nan 8.270 nan 0.000 0.510 77 S N 0.835 116.602 115.700 0.111 0.000 2.558 77 S HA 0.165 4.636 4.470 0.000 0.000 0.288 77 S C 0.236 174.879 174.600 0.071 0.000 1.318 77 S CA -0.212 58.062 58.200 0.122 0.000 1.056 77 S CB 0.197 63.437 63.200 0.067 0.000 0.853 77 S HN 0.213 nan 8.310 nan 0.000 0.505 78 L N 5.243 126.523 121.223 0.095 0.000 2.399 78 L HA 0.418 4.758 4.340 0.000 0.000 0.266 78 L C -1.821 175.027 176.870 -0.037 0.000 1.114 78 L CA -2.135 52.733 54.840 0.047 0.000 0.804 78 L CB 0.268 42.377 42.059 0.085 0.000 1.146 78 L HN 0.514 nan 8.230 nan 0.000 0.451 79 P HA 0.103 nan 4.420 nan 0.000 0.272 79 P C -0.994 176.032 177.300 -0.456 0.000 1.230 79 P CA -0.535 62.419 63.100 -0.243 0.000 0.788 79 P CB 0.370 31.966 31.700 -0.173 0.000 0.949 80 R N 1.251 121.274 120.500 -0.794 0.000 2.738 80 R HA 0.515 4.855 4.340 0.000 0.000 0.268 80 R C -0.007 175.845 176.300 -0.746 0.000 1.062 80 R CA -0.625 54.611 56.100 -1.440 0.000 1.158 80 R CB -0.089 29.445 30.300 -1.277 0.000 1.046 80 R HN 0.419 nan 8.270 nan 0.000 0.493 81 A N 1.007 123.439 122.820 -0.647 0.000 2.448 81 A HA 0.079 4.400 4.320 0.000 0.000 0.239 81 A C -0.275 177.238 177.584 -0.117 0.000 1.080 81 A CA 0.192 52.158 52.037 -0.118 0.000 0.779 81 A CB 0.218 19.330 19.000 0.187 0.000 1.026 81 A HN 0.839 nan 8.150 nan 0.000 0.499 82 D N -0.052 120.319 120.400 -0.049 0.000 2.668 82 D HA 0.202 4.843 4.640 0.000 0.000 0.247 82 D C 0.879 177.175 176.300 -0.007 0.000 1.268 82 D CA 0.398 54.375 54.000 -0.038 0.000 0.842 82 D CB 0.224 40.984 40.800 -0.067 0.000 1.399 82 D HN 0.499 nan 8.370 nan 0.000 0.530 83 T N -1.292 113.272 114.554 0.016 0.000 3.057 83 T HA 0.338 4.689 4.350 0.000 0.000 0.254 83 T C 1.584 176.293 174.700 0.015 0.000 1.094 83 T CA 0.874 62.987 62.100 0.021 0.000 1.088 83 T CB 0.395 69.284 68.868 0.036 0.000 0.934 83 T HN 0.515 nan 8.240 nan 0.000 0.497 84 G N 0.759 109.567 108.800 0.013 0.000 2.179 84 G HA2 0.166 4.127 3.960 0.000 0.000 0.220 84 G HA3 0.166 4.127 3.960 0.000 0.000 0.220 84 G C 0.133 175.043 174.900 0.017 0.000 0.990 84 G CA -0.361 44.746 45.100 0.011 0.000 0.646 84 G HN 1.376 nan 8.290 nan 0.000 0.517 85 A N -0.799 122.035 122.820 0.024 0.000 2.455 85 A HA 0.809 5.129 4.320 0.000 0.000 0.300 85 A C 0.780 178.385 177.584 0.035 0.000 1.040 85 A CA 0.299 52.352 52.037 0.026 0.000 0.697 85 A CB 1.264 20.278 19.000 0.024 0.000 1.265 85 A HN 1.212 nan 8.150 nan 0.000 0.407 86 L N 1.679 122.923 121.223 0.034 0.000 1.989 86 L HA -0.140 4.201 4.340 0.000 0.000 0.211 86 L C 2.064 178.958 176.870 0.040 0.000 1.071 86 L CA 2.909 57.773 54.840 0.040 0.000 0.749 86 L CB -0.338 41.743 42.059 0.036 0.000 0.890 86 L HN 0.966 nan 8.230 nan 0.000 0.431 87 E N -0.906 119.314 120.200 0.033 0.000 2.106 87 E HA -0.223 4.127 4.350 0.000 0.000 0.192 87 E C 1.979 178.595 176.600 0.026 0.000 0.984 87 E CA 1.126 57.542 56.400 0.026 0.000 0.806 87 E CB -0.032 29.681 29.700 0.023 0.000 0.750 87 E HN 0.648 nan 8.360 nan 0.000 0.458 88 E N 0.394 120.614 120.200 0.033 0.000 2.077 88 E HA -0.188 4.162 4.350 0.000 0.000 0.193 88 E C 1.752 178.390 176.600 0.065 0.000 0.989 88 E CA 1.207 57.630 56.400 0.039 0.000 0.800 88 E CB 0.012 29.733 29.700 0.037 0.000 0.746 88 E HN 0.264 nan 8.360 nan 0.000 0.452 89 D N 0.729 121.181 120.400 0.087 0.000 2.097 89 D HA -0.137 4.504 4.640 0.000 0.000 0.195 89 D C 2.021 178.421 176.300 0.167 0.000 0.989 89 D CA 0.911 55.011 54.000 0.167 0.000 0.827 89 D CB -0.162 40.735 40.800 0.162 0.000 0.966 89 D HN 0.148 nan 8.370 nan 0.000 0.456 90 L N 0.151 121.415 121.223 0.068 0.000 2.217 90 L HA -0.023 4.318 4.340 0.000 0.000 0.211 90 L C 2.541 179.362 176.870 -0.082 0.000 1.107 90 L CA 0.535 55.359 54.840 -0.026 0.000 0.783 90 L CB -0.257 41.780 42.059 -0.036 0.000 0.919 90 L HN -0.022 nan 8.230 nan 0.000 0.442 91 R N 0.733 121.215 120.500 -0.031 0.000 2.075 91 R HA -0.142 4.198 4.340 0.000 0.000 0.232 91 R C 2.370 178.637 176.300 -0.054 0.000 1.126 91 R CA 1.342 57.416 56.100 -0.042 0.000 0.963 91 R CB -0.163 30.130 30.300 -0.012 0.000 0.858 91 R HN 0.293 nan 8.270 nan 0.000 0.435 92 A N 1.305 124.124 122.820 -0.002 0.000 1.902 92 A HA -0.246 4.075 4.320 0.000 0.000 0.217 92 A C 1.919 179.439 177.584 -0.107 0.000 1.181 92 A CA 1.809 53.867 52.037 0.035 0.000 0.623 92 A CB -0.886 18.226 19.000 0.187 0.000 0.818 92 A HN 0.509 nan 8.150 nan 0.000 0.443 93 N N 0.522 118.990 118.700 -0.387 0.000 2.043 93 N HA -0.134 4.607 4.740 0.000 0.000 0.193 93 N C 1.761 176.962 175.510 -0.515 0.000 1.037 93 N CA 2.472 54.934 53.050 -0.979 0.000 0.851 93 N CB -0.533 37.129 38.487 -1.376 0.000 1.027 93 N HN 0.347 nan 8.380 nan 0.000 0.422 94 A N 0.466 123.090 122.820 -0.327 0.000 1.933 94 A HA -0.067 4.253 4.320 0.000 0.000 0.218 94 A C 2.289 179.771 177.584 -0.170 0.000 1.175 94 A CA 1.213 53.116 52.037 -0.224 0.000 0.628 94 A CB -0.490 18.419 19.000 -0.152 0.000 0.814 94 A HN 0.389 nan 8.150 nan 0.000 0.444 95 R N -0.779 119.641 120.500 -0.133 0.000 2.115 95 R HA 0.030 4.370 4.340 0.000 0.000 0.230 95 R C 1.955 178.203 176.300 -0.087 0.000 1.111 95 R CA 1.158 57.206 56.100 -0.088 0.000 0.976 95 R CB -0.386 29.884 30.300 -0.050 0.000 0.870 95 R HN 0.502 nan 8.270 nan 0.000 0.445 96 L N -0.028 121.134 121.223 -0.103 0.000 2.072 96 L HA -0.144 4.197 4.340 0.000 0.000 0.205 96 L C 2.289 179.095 176.870 -0.106 0.000 1.079 96 L CA 0.856 55.653 54.840 -0.071 0.000 0.752 96 L CB -0.283 41.754 42.059 -0.036 0.000 0.906 96 L HN 0.019 nan 8.230 nan 0.000 0.436 97 V N -0.780 119.032 119.914 -0.170 0.000 2.343 97 V HA -0.259 3.861 4.120 0.000 0.000 0.247 97 V C 2.394 178.364 176.094 -0.207 0.000 1.051 97 V CA 1.552 63.734 62.300 -0.196 0.000 1.036 97 V CB -0.307 31.391 31.823 -0.208 0.000 0.654 97 V HN 0.198 nan 8.190 nan 0.000 0.451 98 V N -0.293 119.521 119.914 -0.167 0.000 2.343 98 V HA -0.244 3.877 4.120 0.000 0.000 0.247 98 V C 2.585 178.614 176.094 -0.110 0.000 1.051 98 V CA 1.993 64.207 62.300 -0.143 0.000 1.036 98 V CB -0.766 30.992 31.823 -0.107 0.000 0.654 98 V HN 0.458 nan 8.190 nan 0.000 0.451 99 R N -0.425 120.025 120.500 -0.083 0.000 2.096 99 R HA -0.133 4.207 4.340 0.000 0.000 0.235 99 R C 2.404 178.676 176.300 -0.046 0.000 1.127 99 R CA 1.896 57.966 56.100 -0.050 0.000 0.968 99 R CB -0.579 29.705 30.300 -0.027 0.000 0.861 99 R HN 0.522 nan 8.270 nan 0.000 0.440 100 T N 1.416 115.928 114.554 -0.069 0.000 2.701 100 T HA -0.070 4.281 4.350 0.000 0.000 0.263 100 T C 1.810 176.457 174.700 -0.089 0.000 1.040 100 T CA 1.049 63.110 62.100 -0.065 0.000 1.147 100 T CB -0.107 68.682 68.868 -0.131 0.000 0.865 100 T HN 0.139 nan 8.240 nan 0.000 0.426 101 L N 0.664 121.780 121.223 -0.178 0.000 2.291 101 L HA 0.019 4.359 4.340 0.000 0.000 0.214 101 L C 2.203 179.020 176.870 -0.088 0.000 1.120 101 L CA 1.042 55.780 54.840 -0.169 0.000 0.799 101 L CB -0.396 41.478 42.059 -0.308 0.000 0.925 101 L HN 0.234 nan 8.230 nan 0.000 0.446 102 D N -0.391 119.963 120.400 -0.077 0.000 2.349 102 D HA -0.088 4.552 4.640 0.000 0.000 0.215 102 D C 0.559 176.845 176.300 -0.022 0.000 1.016 102 D CA -0.081 53.890 54.000 -0.048 0.000 0.870 102 D CB 0.169 40.938 40.800 -0.052 0.000 0.917 102 D HN 0.155 nan 8.370 nan 0.000 0.524 103 D N -0.434 119.959 120.400 -0.011 0.000 2.425 103 D HA 0.032 4.672 4.640 0.000 0.000 0.247 103 D C -1.504 174.806 176.300 0.017 0.000 1.147 103 D CA -1.471 52.534 54.000 0.009 0.000 0.879 103 D CB 1.436 42.251 40.800 0.025 0.000 1.179 103 D HN -0.064 nan 8.370 nan 0.000 0.456 104 P HA -0.186 nan 4.420 nan 0.000 0.214 104 P C 1.263 178.578 177.300 0.024 0.000 1.163 104 P CA 1.165 64.274 63.100 0.014 0.000 0.889 104 P CB 0.089 31.794 31.700 0.008 0.000 0.790 105 R N -0.304 120.211 120.500 0.025 0.000 2.062 105 R HA -0.153 4.187 4.340 0.000 0.000 0.231 105 R C 2.261 178.593 176.300 0.052 0.000 1.136 105 R CA 1.481 57.597 56.100 0.027 0.000 0.948 105 R CB -0.534 29.776 30.300 0.018 0.000 0.845 105 R HN 0.087 nan 8.270 nan 0.000 0.430 106 Q N -0.442 119.407 119.800 0.082 0.000 2.167 106 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 106 Q C 2.048 178.193 176.000 0.243 0.000 0.970 106 Q CA 1.555 57.459 55.803 0.169 0.000 0.855 106 Q CB -0.407 28.447 28.738 0.195 0.000 0.911 106 Q HN 0.569 nan 8.270 nan 0.000 0.438 107 G N 0.943 109.825 108.800 0.136 0.000 2.418 107 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 107 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 107 G C 1.598 176.574 174.900 0.127 0.000 1.158 107 G CA 0.349 45.518 45.100 0.115 0.000 0.771 107 G HN 0.252 nan 8.290 nan 0.000 0.545 108 R N -0.684 119.867 120.500 0.084 0.000 2.092 108 R HA 0.045 4.385 4.340 0.000 0.000 0.231 108 R C 2.451 178.784 176.300 0.055 0.000 1.119 108 R CA 0.902 57.039 56.100 0.060 0.000 0.970 108 R CB -0.481 29.838 30.300 0.032 0.000 0.864 108 R HN 0.368 nan 8.270 nan 0.000 0.440 109 L N 0.274 121.522 121.223 0.041 0.000 2.017 109 L HA -0.124 4.216 4.340 0.000 0.000 0.208 109 L C 1.833 178.643 176.870 -0.101 0.000 1.073 109 L CA 1.749 56.553 54.840 -0.060 0.000 0.745 109 L CB -0.530 41.450 42.059 -0.133 0.000 0.894 109 L HN -0.018 nan 8.230 nan 0.000 0.432 110 F N -0.122 119.831 119.950 0.005 0.000 2.171 110 F HA -0.161 4.367 4.527 0.001 0.000 0.300 110 F C 2.621 178.465 175.800 0.074 0.000 1.090 110 F CA 1.497 59.526 58.000 0.049 0.000 1.293 110 F CB -0.354 38.722 39.000 0.127 0.000 1.013 110 F HN 0.016 nan 8.300 nan 0.000 0.486 111 R N -0.125 120.508 120.500 0.221 0.000 2.081 111 R HA -0.150 4.190 4.340 0.000 0.000 0.235 111 R C 2.408 178.758 176.300 0.083 0.000 1.131 111 R CA 1.260 57.446 56.100 0.143 0.000 0.960 111 R CB -0.738 29.623 30.300 0.101 0.000 0.856 111 R HN 0.281 nan 8.270 nan 0.000 0.436 112 A N 0.798 123.649 122.820 0.051 0.000 1.969 112 A HA -0.081 4.239 4.320 0.000 0.000 0.218 112 A C 2.098 179.664 177.584 -0.029 0.000 1.169 112 A CA 1.011 53.069 52.037 0.036 0.000 0.635 112 A CB -0.326 18.698 19.000 0.039 0.000 0.810 112 A HN 0.176 nan 8.150 nan 0.000 0.445 113 L N -0.785 120.389 121.223 -0.082 0.000 2.131 113 L HA -0.067 4.274 4.340 0.000 0.000 0.206 113 L C 2.358 179.160 176.870 -0.113 0.000 1.087 113 L CA 0.816 55.559 54.840 -0.162 0.000 0.767 113 L CB -0.366 41.532 42.059 -0.268 0.000 0.917 113 L HN 0.352 nan 8.230 nan 0.000 0.441 114 I N -0.127 120.447 120.570 0.006 0.000 2.252 114 I HA -0.263 3.907 4.170 0.000 0.000 0.245 114 I C 2.781 178.873 176.117 -0.041 0.000 1.102 114 I CA 1.094 62.414 61.300 0.032 0.000 1.385 114 I CB -0.407 37.666 38.000 0.121 0.000 1.064 114 I HN 0.185 nan 8.210 nan 0.000 0.414 115 A N 0.825 123.620 122.820 -0.043 0.000 1.902 115 A HA -0.191 4.129 4.320 0.000 0.000 0.217 115 A C 2.562 180.005 177.584 -0.236 0.000 1.181 115 A CA 1.884 53.887 52.037 -0.058 0.000 0.623 115 A CB -0.857 18.163 19.000 0.033 0.000 0.818 115 A HN 0.428 nan 8.150 nan 0.000 0.443 116 A N 0.438 122.953 122.820 -0.509 0.000 1.908 116 A HA -0.150 4.170 4.320 0.000 0.000 0.218 116 A C 2.525 179.745 177.584 -0.606 0.000 1.181 116 A CA 2.563 53.889 52.037 -1.185 0.000 0.627 116 A CB -1.100 17.160 19.000 -1.234 0.000 0.818 116 A HN 1.116 nan 8.150 nan 0.000 0.445 117 S N -0.243 115.254 115.700 -0.338 0.000 2.419 117 S HA -0.056 4.415 4.470 0.000 0.000 0.233 117 S C 1.727 176.247 174.600 -0.135 0.000 1.016 117 S CA 1.470 59.540 58.200 -0.217 0.000 0.974 117 S CB -0.580 62.526 63.200 -0.157 0.000 0.786 117 S HN 0.454 nan 8.310 nan 0.000 0.492 118 L N -0.044 121.115 121.223 -0.107 0.000 2.341 118 L HA 0.142 4.482 4.340 0.000 0.000 0.214 118 L C 1.926 178.780 176.870 -0.026 0.000 1.115 118 L CA 0.315 55.133 54.840 -0.037 0.000 0.820 118 L CB -0.282 41.771 42.059 -0.010 0.000 0.944 118 L HN 0.455 nan 8.230 nan 0.000 0.452 119 C N -1.027 118.236 119.300 -0.061 0.000 2.912 119 C HA 0.194 4.654 4.460 0.000 0.000 0.274 119 C C 0.932 175.938 174.990 0.026 0.000 1.248 119 C CA -0.357 58.671 59.018 0.016 0.000 1.694 119 C CB -0.640 27.167 27.740 0.112 0.000 2.024 119 C HN 0.433 nan 8.230 nan 0.000 0.605 120 N N 0.697 119.366 118.700 -0.052 0.000 2.478 120 N HA 0.088 4.828 4.740 0.000 0.000 0.291 120 N C 0.012 175.497 175.510 -0.042 0.000 1.090 120 N CA -0.088 52.956 53.050 -0.011 0.000 0.911 120 N CB 1.223 39.714 38.487 0.006 0.000 1.546 120 N HN 0.267 nan 8.380 nan 0.000 0.500 121 E N 1.534 121.732 120.200 -0.003 0.000 2.150 121 E HA -0.214 4.136 4.350 0.000 0.000 0.193 121 E C 1.282 177.869 176.600 -0.021 0.000 0.985 121 E CA 1.072 57.467 56.400 -0.008 0.000 0.814 121 E CB 0.307 30.017 29.700 0.017 0.000 0.752 121 E HN 0.644 nan 8.360 nan 0.000 0.466 122 Q N 0.569 120.366 119.800 -0.005 0.000 2.050 122 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 122 Q C 2.126 178.103 176.000 -0.038 0.000 0.980 122 Q CA 1.492 57.295 55.803 -0.001 0.000 0.840 122 Q CB -0.091 28.667 28.738 0.033 0.000 0.898 122 Q HN 0.245 nan 8.270 nan 0.000 0.424 123 A N 0.514 123.289 122.820 -0.075 0.000 1.930 123 A HA -0.058 4.262 4.320 0.000 0.000 0.217 123 A C 2.248 179.719 177.584 -0.188 0.000 1.175 123 A CA 1.448 53.401 52.037 -0.139 0.000 0.627 123 A CB -0.889 17.959 19.000 -0.253 0.000 0.815 123 A HN 0.544 nan 8.150 nan 0.000 0.443 124 A N -0.308 122.386 122.820 -0.209 0.000 1.883 124 A HA -0.211 4.110 4.320 0.000 0.000 0.217 124 A C 2.093 179.379 177.584 -0.498 0.000 1.186 124 A CA 1.842 53.657 52.037 -0.369 0.000 0.624 124 A CB -0.502 18.367 19.000 -0.219 0.000 0.822 124 A HN 0.540 nan 8.150 nan 0.000 0.444 125 E N 0.285 120.369 120.200 -0.193 0.000 2.077 125 E HA -0.150 4.200 4.350 0.000 0.000 0.193 125 E C 2.156 178.733 176.600 -0.037 0.000 0.989 125 E CA 1.295 57.658 56.400 -0.062 0.000 0.800 125 E CB -0.278 29.428 29.700 0.011 0.000 0.746 125 E HN 0.478 nan 8.360 nan 0.000 0.452 126 A N 1.123 123.912 122.820 -0.052 0.000 1.929 126 A HA -0.111 4.209 4.320 0.000 0.000 0.216 126 A C 2.266 179.865 177.584 0.026 0.000 1.176 126 A CA 1.070 53.107 52.037 -0.000 0.000 0.628 126 A CB -0.603 18.390 19.000 -0.013 0.000 0.816 126 A HN 0.330 nan 8.150 nan 0.000 0.444 127 L N -0.834 120.357 121.223 -0.054 0.000 2.017 127 L HA -0.193 4.148 4.340 0.000 0.000 0.208 127 L C 2.462 179.496 176.870 0.273 0.000 1.073 127 L CA 2.025 56.896 54.840 0.052 0.000 0.745 127 L CB -0.492 41.552 42.059 -0.025 0.000 0.894 127 L HN 0.501 nan 8.230 nan 0.000 0.432 128 H N -0.657 118.537 119.070 0.206 0.000 2.421 128 H HA -0.142 4.414 4.556 0.001 0.000 0.298 128 H C 2.302 177.740 175.328 0.183 0.000 1.087 128 H CA 1.579 57.753 56.048 0.210 0.000 1.330 128 H CB -0.364 29.471 29.762 0.123 0.000 1.388 128 H HN 0.397 nan 8.280 nan 0.000 0.526 129 R N 0.026 120.671 120.500 0.242 0.000 2.092 129 R HA -0.123 4.217 4.340 0.000 0.000 0.231 129 R C 2.152 178.530 176.300 0.131 0.000 1.119 129 R CA 0.884 57.078 56.100 0.158 0.000 0.970 129 R CB -0.346 30.023 30.300 0.114 0.000 0.864 129 R HN 0.227 nan 8.270 nan 0.000 0.440 130 F N 0.399 120.355 119.950 0.009 0.000 2.102 130 F HA -0.226 4.302 4.527 0.000 0.000 0.298 130 F C 1.380 177.115 175.800 -0.109 0.000 1.105 130 F CA 1.561 59.504 58.000 -0.094 0.000 1.239 130 F CB -0.447 38.418 39.000 -0.225 0.000 0.991 130 F HN -0.004 nan 8.300 nan 0.000 0.474 131 Y N 0.384 120.713 120.300 0.050 0.000 2.293 131 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 131 Y C 2.605 178.455 175.900 -0.084 0.000 1.137 131 Y CA 1.063 59.122 58.100 -0.069 0.000 1.202 131 Y CB -1.291 37.217 38.460 0.081 0.000 0.990 131 Y HN 0.191 nan 8.280 nan 0.000 0.537 132 A N -0.416 122.478 122.820 0.124 0.000 1.908 132 A HA -0.164 4.157 4.320 0.000 0.000 0.218 132 A C 2.424 180.015 177.584 0.012 0.000 1.181 132 A CA 2.031 54.126 52.037 0.097 0.000 0.627 132 A CB -1.206 17.860 19.000 0.109 0.000 0.818 132 A HN 0.239 nan 8.150 nan 0.000 0.445 133 V N -0.203 119.670 119.914 -0.068 0.000 2.295 133 V HA -0.246 3.874 4.120 0.000 0.000 0.246 133 V C 2.670 178.691 176.094 -0.121 0.000 1.049 133 V CA 2.325 64.566 62.300 -0.098 0.000 1.024 133 V CB -0.741 31.008 31.823 -0.123 0.000 0.648 133 V HN 0.631 nan 8.190 nan 0.000 0.447 134 R N -0.382 119.975 120.500 -0.238 0.000 2.066 134 R HA -0.114 4.226 4.340 0.000 0.000 0.232 134 R C 2.238 178.590 176.300 0.088 0.000 1.131 134 R CA 1.539 57.574 56.100 -0.108 0.000 0.955 134 R CB -0.260 29.874 30.300 -0.277 0.000 0.851 134 R HN 0.393 nan 8.270 nan 0.000 0.432 135 V N 1.256 121.181 119.914 0.019 0.000 2.343 135 V HA -0.236 3.884 4.120 0.000 0.000 0.247 135 V C 1.900 178.016 176.094 0.036 0.000 1.051 135 V CA 2.236 64.538 62.300 0.004 0.000 1.036 135 V CB -0.549 31.192 31.823 -0.137 0.000 0.654 135 V HN 0.460 nan 8.190 nan 0.000 0.451 136 D N -0.150 120.270 120.400 0.033 0.000 2.178 136 D HA -0.225 4.415 4.640 0.000 0.000 0.202 136 D C 2.044 178.344 176.300 -0.000 0.000 0.974 136 D CA 1.353 55.371 54.000 0.029 0.000 0.841 136 D CB -0.030 40.784 40.800 0.023 0.000 0.953 136 D HN 0.448 nan 8.370 nan 0.000 0.478 137 E N -0.540 119.650 120.200 -0.017 0.000 2.047 137 E HA -0.138 4.212 4.350 0.000 0.000 0.191 137 E C 1.592 178.088 176.600 -0.175 0.000 0.987 137 E CA 1.293 57.623 56.400 -0.116 0.000 0.799 137 E CB -0.677 28.926 29.700 -0.162 0.000 0.752 137 E HN 0.516 nan 8.360 nan 0.000 0.449 138 W N 0.428 121.686 121.300 -0.069 0.000 2.519 138 W HA 0.196 4.857 4.660 0.000 0.000 0.266 138 W C 2.256 178.731 176.519 -0.073 0.000 1.253 138 W CA 0.933 58.237 57.345 -0.068 0.000 1.274 138 W CB -0.299 29.114 29.460 -0.077 0.000 1.114 138 W HN 0.186 nan 8.180 nan 0.000 0.596 139 A N 0.455 123.332 122.820 0.095 0.000 2.076 139 A HA -0.123 4.197 4.320 0.000 0.000 0.220 139 A C 2.261 179.849 177.584 0.007 0.000 1.160 139 A CA 1.816 53.872 52.037 0.032 0.000 0.653 139 A CB -1.393 17.617 19.000 0.018 0.000 0.801 139 A HN 0.323 nan 8.150 nan 0.000 0.455 140 G N -0.775 108.009 108.800 -0.027 0.000 2.475 140 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 140 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 140 G C 1.519 176.400 174.900 -0.031 0.000 1.125 140 G CA 1.321 46.390 45.100 -0.050 0.000 0.755 140 G HN 0.546 nan 8.290 nan 0.000 0.565 141 C N -0.216 119.080 119.300 -0.006 0.000 2.425 141 C HA 0.023 4.483 4.460 0.000 0.000 0.277 141 C C 3.037 178.043 174.990 0.027 0.000 1.280 141 C CA 0.735 59.770 59.018 0.028 0.000 1.744 141 C CB -0.824 26.986 27.740 0.118 0.000 1.989 141 C HN 0.309 nan 8.230 nan 0.000 0.491 142 V N 0.730 120.657 119.914 0.022 0.000 2.488 142 V HA -0.122 3.998 4.120 0.000 0.000 0.246 142 V C 2.564 178.666 176.094 0.013 0.000 1.046 142 V CA 1.477 63.784 62.300 0.012 0.000 1.053 142 V CB -0.665 31.151 31.823 -0.011 0.000 0.679 142 V HN 0.472 nan 8.190 nan 0.000 0.458 143 R N 0.210 120.714 120.500 0.007 0.000 2.105 143 R HA -0.179 4.162 4.340 0.000 0.000 0.239 143 R C 1.999 178.302 176.300 0.005 0.000 1.135 143 R CA 1.787 57.891 56.100 0.006 0.000 0.967 143 R CB -0.449 29.850 30.300 -0.001 0.000 0.861 143 R HN 0.482 nan 8.270 nan 0.000 0.442 144 D N 0.411 120.811 120.400 0.001 0.000 2.144 144 D HA -0.068 4.572 4.640 0.000 0.000 0.200 144 D C 1.762 178.068 176.300 0.009 0.000 0.978 144 D CA 1.338 55.339 54.000 0.001 0.000 0.833 144 D CB -0.124 40.673 40.800 -0.006 0.000 0.961 144 D HN 0.215 nan 8.370 nan 0.000 0.470 145 A N 0.239 123.069 122.820 0.016 0.000 1.930 145 A HA -0.101 4.219 4.320 0.000 0.000 0.217 145 A C 2.432 180.030 177.584 0.023 0.000 1.175 145 A CA 0.997 53.047 52.037 0.022 0.000 0.627 145 A CB -0.611 18.406 19.000 0.028 0.000 0.815 145 A HN 0.135 nan 8.150 nan 0.000 0.443 146 V N -0.003 119.926 119.914 0.024 0.000 2.295 146 V HA -0.266 3.854 4.120 0.000 0.000 0.246 146 V C 3.047 179.153 176.094 0.018 0.000 1.049 146 V CA 1.979 64.293 62.300 0.025 0.000 1.024 146 V CB -1.305 30.534 31.823 0.027 0.000 0.648 146 V HN 0.595 nan 8.190 nan 0.000 0.447 147 A N 1.178 124.006 122.820 0.013 0.000 1.972 147 A HA -0.228 4.092 4.320 0.000 0.000 0.219 147 A C 2.304 179.894 177.584 0.010 0.000 1.169 147 A CA 1.928 53.970 52.037 0.009 0.000 0.635 147 A CB -0.513 18.490 19.000 0.005 0.000 0.810 147 A HN 0.728 nan 8.150 nan 0.000 0.446 148 R N -1.326 119.180 120.500 0.011 0.000 2.310 148 R HA 0.303 4.643 4.340 0.000 0.000 0.202 148 R C 1.122 177.430 176.300 0.013 0.000 0.933 148 R CA 0.853 56.959 56.100 0.011 0.000 1.054 148 R CB -0.538 29.768 30.300 0.011 0.000 0.985 148 R HN 0.781 nan 8.270 nan 0.000 0.489 149 G N 0.978 109.788 108.800 0.016 0.000 2.143 149 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 149 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 149 G C 0.508 175.421 174.900 0.021 0.000 0.991 149 G CA 0.457 45.568 45.100 0.018 0.000 0.689 149 G HN 0.512 nan 8.290 nan 0.000 0.522 150 E N -0.920 119.295 120.200 0.024 0.000 2.158 150 E HA 0.176 4.527 4.350 0.000 0.000 0.191 150 E C 1.418 178.040 176.600 0.036 0.000 0.982 150 E CA 1.360 57.777 56.400 0.028 0.000 0.823 150 E CB 0.170 29.887 29.700 0.028 0.000 0.766 150 E HN 0.958 nan 8.360 nan 0.000 0.468 151 V N -1.510 118.429 119.914 0.041 0.000 3.001 151 V HA 0.510 4.630 4.120 0.000 0.000 0.314 151 V C -2.850 173.274 176.094 0.049 0.000 1.099 151 V CA -2.757 59.575 62.300 0.054 0.000 0.989 151 V CB 1.497 33.364 31.823 0.073 0.000 1.040 151 V HN -0.178 nan 8.190 nan 0.000 0.434 152 P HA 0.237 nan 4.420 nan 0.000 0.271 152 P C -0.766 176.561 177.300 0.046 0.000 1.218 152 P CA 0.065 63.191 63.100 0.043 0.000 0.780 152 P CB 0.194 31.919 31.700 0.041 0.000 0.901 153 D N 1.104 121.525 120.400 0.035 0.000 2.506 153 D HA 0.212 4.853 4.640 0.000 0.000 0.234 153 D C 1.665 177.989 176.300 0.040 0.000 1.143 153 D CA 1.837 55.857 54.000 0.034 0.000 0.871 153 D CB -0.156 40.659 40.800 0.024 0.000 1.190 153 D HN 0.705 nan 8.370 nan 0.000 0.459 154 G N 1.575 110.401 108.800 0.043 0.000 2.176 154 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 154 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 154 G C 0.601 175.546 174.900 0.074 0.000 0.979 154 G CA 0.350 45.480 45.100 0.049 0.000 0.641 154 G HN 0.618 nan 8.290 nan 0.000 0.530 155 T N 1.405 116.011 114.554 0.086 0.000 2.867 155 T HA 0.352 4.702 4.350 0.000 0.000 0.297 155 T C 0.189 174.957 174.700 0.114 0.000 0.989 155 T CA 0.918 63.096 62.100 0.129 0.000 1.159 155 T CB 1.037 69.981 68.868 0.128 0.000 0.928 155 T HN 0.386 nan 8.240 nan 0.000 0.538 156 D N 4.365 124.859 120.400 0.157 0.000 2.336 156 D HA 0.222 4.863 4.640 0.000 0.000 0.249 156 D C -1.506 174.812 176.300 0.030 0.000 1.213 156 D CA -2.135 51.930 54.000 0.107 0.000 0.870 156 D CB 1.252 42.145 40.800 0.154 0.000 1.076 156 D HN 0.131 nan 8.370 nan 0.000 0.483 157 P HA -0.184 nan 4.420 nan 0.000 0.216 157 P C 1.215 178.479 177.300 -0.060 0.000 1.153 157 P CA 0.871 63.957 63.100 -0.023 0.000 0.848 157 P CB 0.006 31.711 31.700 0.009 0.000 0.787 158 H N 0.082 119.100 119.070 -0.085 0.000 2.319 158 H HA -0.109 4.447 4.556 0.000 0.000 0.299 158 H C 2.014 177.228 175.328 -0.190 0.000 1.092 158 H CA 2.354 58.345 56.048 -0.095 0.000 1.302 158 H CB -0.862 28.871 29.762 -0.049 0.000 1.373 158 H HN 0.035 nan 8.280 nan 0.000 0.497 159 G N 0.280 109.041 108.800 -0.065 0.000 2.418 159 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 159 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 159 G C 2.039 176.326 174.900 -1.022 0.000 1.158 159 G CA 1.180 46.067 45.100 -0.356 0.000 0.771 159 G HN 0.380 nan 8.290 nan 0.000 0.545 160 V N 0.382 119.643 119.914 -1.089 0.000 2.343 160 V HA -0.160 3.960 4.120 0.000 0.000 0.247 160 V C 2.990 178.712 176.094 -0.621 0.000 1.051 160 V CA 1.509 63.133 62.300 -1.126 0.000 1.036 160 V CB -0.380 31.087 31.823 -0.592 0.000 0.654 160 V HN 0.245 nan 8.190 nan 0.000 0.451 161 V N 0.116 119.782 119.914 -0.413 0.000 2.323 161 V HA -0.177 3.944 4.120 0.000 0.000 0.244 161 V C 2.709 178.620 176.094 -0.306 0.000 1.041 161 V CA 1.779 63.912 62.300 -0.278 0.000 1.025 161 V CB -0.997 30.727 31.823 -0.165 0.000 0.656 161 V HN 0.542 nan 8.190 nan 0.000 0.451 162 A N 0.161 122.746 122.820 -0.391 0.000 1.940 162 A HA -0.184 4.137 4.320 0.000 0.000 0.219 162 A C 2.377 179.841 177.584 -0.201 0.000 1.176 162 A CA 2.146 53.999 52.037 -0.307 0.000 0.631 162 A CB -0.742 18.060 19.000 -0.330 0.000 0.814 162 A HN 0.594 nan 8.150 nan 0.000 0.446 163 A N -0.695 121.973 122.820 -0.253 0.000 2.019 163 A HA 0.074 4.395 4.320 0.000 0.000 0.219 163 A C 2.159 179.685 177.584 -0.095 0.000 1.164 163 A CA 1.620 53.581 52.037 -0.128 0.000 0.644 163 A CB -0.665 18.224 19.000 -0.186 0.000 0.805 163 A HN 0.376 nan 8.150 nan 0.000 0.449 164 V N -0.648 119.173 119.914 -0.154 0.000 2.323 164 V HA -0.168 3.952 4.120 0.000 0.000 0.244 164 V C 2.686 178.724 176.094 -0.093 0.000 1.041 164 V CA 2.289 64.514 62.300 -0.125 0.000 1.025 164 V CB -0.747 30.970 31.823 -0.176 0.000 0.656 164 V HN 0.523 nan 8.190 nan 0.000 0.451 165 S N -0.082 115.566 115.700 -0.086 0.000 2.428 165 S HA -0.018 4.452 4.470 0.000 0.000 0.230 165 S C 2.206 176.868 174.600 0.103 0.000 1.014 165 S CA 1.052 59.259 58.200 0.010 0.000 0.957 165 S CB -0.320 62.919 63.200 0.065 0.000 0.784 165 S HN 0.611 nan 8.310 nan 0.000 0.499 166 A N 2.804 125.649 122.820 0.042 0.000 1.883 166 A HA -0.076 4.244 4.320 0.000 0.000 0.217 166 A C 0.055 177.706 177.584 0.112 0.000 1.186 166 A CA 1.592 53.672 52.037 0.072 0.000 0.624 166 A CB -1.765 17.245 19.000 0.017 0.000 0.822 166 A HN 0.458 nan 8.150 nan 0.000 0.444 167 P HA -0.060 nan 4.420 nan 0.000 0.226 167 P C 1.362 178.716 177.300 0.090 0.000 1.153 167 P CA 0.735 63.881 63.100 0.076 0.000 0.777 167 P CB -0.133 31.581 31.700 0.023 0.000 0.794 168 L N -2.147 119.095 121.223 0.031 0.000 2.044 168 L HA -0.109 4.231 4.340 0.000 0.000 0.205 168 L C 2.753 179.554 176.870 -0.116 0.000 1.075 168 L CA 1.412 56.207 54.840 -0.075 0.000 0.747 168 L CB -1.372 40.586 42.059 -0.168 0.000 0.903 168 L HN -0.123 nan 8.230 nan 0.000 0.435 169 Y N -1.129 119.169 120.300 -0.003 0.000 2.224 169 Y HA -0.296 4.255 4.550 0.000 0.000 0.289 169 Y C 2.589 178.518 175.900 0.047 0.000 1.146 169 Y CA 1.757 59.858 58.100 0.001 0.000 1.182 169 Y CB -0.510 37.931 38.460 -0.033 0.000 0.983 169 Y HN 0.077 nan 8.280 nan 0.000 0.524 170 Y N -0.038 120.317 120.300 0.090 0.000 2.293 170 Y HA -0.162 4.389 4.550 0.000 0.000 0.291 170 Y C 2.343 178.256 175.900 0.022 0.000 1.137 170 Y CA 0.854 58.985 58.100 0.052 0.000 1.202 170 Y CB -0.455 38.026 38.460 0.035 0.000 0.990 170 Y HN 0.054 nan 8.280 nan 0.000 0.537 171 A N 0.122 122.997 122.820 0.093 0.000 1.877 171 A HA -0.201 4.119 4.320 0.000 0.000 0.216 171 A C 2.171 179.713 177.584 -0.069 0.000 1.186 171 A CA 1.747 53.776 52.037 -0.013 0.000 0.620 171 A CB -1.226 17.777 19.000 0.005 0.000 0.822 171 A HN 0.543 nan 8.150 nan 0.000 0.443 172 L N -0.713 120.473 121.223 -0.063 0.000 2.012 172 L HA -0.110 4.230 4.340 0.000 0.000 0.210 172 L C 2.126 178.975 176.870 -0.035 0.000 1.073 172 L CA 1.955 56.758 54.840 -0.060 0.000 0.748 172 L CB -0.171 41.832 42.059 -0.093 0.000 0.891 172 L HN 0.411 nan 8.230 nan 0.000 0.431 173 L N -2.026 119.178 121.223 -0.032 0.000 2.537 173 L HA 0.146 4.487 4.340 0.000 0.000 0.224 173 L C 1.620 178.416 176.870 -0.123 0.000 1.065 173 L CA 0.316 55.139 54.840 -0.028 0.000 0.860 173 L CB -0.204 41.880 42.059 0.041 0.000 1.086 173 L HN 0.248 nan 8.230 nan 0.000 0.482 174 N N -0.797 117.735 118.700 -0.281 0.000 2.607 174 N HA -0.078 4.662 4.740 0.000 0.000 0.207 174 N C 1.765 177.061 175.510 -0.356 0.000 1.040 174 N CA 1.357 54.155 53.050 -0.420 0.000 0.947 174 N CB -0.160 37.768 38.487 -0.932 0.000 1.293 174 N HN 0.111 nan 8.380 nan 0.000 0.446 175 T N -2.655 111.659 114.554 -0.399 0.000 2.985 175 T HA 0.190 4.540 4.350 0.000 0.000 0.266 175 T C 1.632 176.266 174.700 -0.109 0.000 1.076 175 T CA 0.895 62.877 62.100 -0.196 0.000 1.135 175 T CB -0.379 68.419 68.868 -0.116 0.000 0.890 175 T HN 0.344 nan 8.240 nan 0.000 0.480 176 G N 1.579 110.316 108.800 -0.106 0.000 2.143 176 G HA2 -0.292 3.669 3.960 0.000 0.000 0.248 176 G HA3 -0.292 3.669 3.960 0.000 0.000 0.248 176 G C 0.081 174.955 174.900 -0.044 0.000 0.991 176 G CA 0.194 45.256 45.100 -0.063 0.000 0.689 176 G HN 0.863 nan 8.290 nan 0.000 0.522 177 R N 0.547 121.021 120.500 -0.043 0.000 2.490 177 R HA 0.526 4.866 4.340 0.000 0.000 0.278 177 R C 0.573 176.854 176.300 -0.031 0.000 1.069 177 R CA -0.008 56.076 56.100 -0.027 0.000 1.080 177 R CB 0.343 30.635 30.300 -0.015 0.000 1.030 177 R HN 0.174 nan 8.270 nan 0.000 0.491 178 S N 3.257 118.941 115.700 -0.026 0.000 2.576 178 S HA 0.185 4.655 4.470 0.000 0.000 0.276 178 S C -0.085 174.495 174.600 -0.034 0.000 1.339 178 S CA -0.429 57.753 58.200 -0.030 0.000 1.039 178 S CB 0.538 63.724 63.200 -0.024 0.000 0.902 178 S HN 0.390 nan 8.310 nan 0.000 0.516 179 L N 2.791 123.986 121.223 -0.046 0.000 2.325 179 L HA 0.515 4.855 4.340 0.000 0.000 0.279 179 L C 0.769 177.612 176.870 -0.045 0.000 1.054 179 L CA -0.497 54.311 54.840 -0.053 0.000 0.804 179 L CB 1.487 43.496 42.059 -0.083 0.000 1.200 179 L HN 0.740 nan 8.230 nan 0.000 0.436 180 T N -2.750 111.781 114.554 -0.039 0.000 2.926 180 T HA 0.236 4.587 4.350 0.000 0.000 0.289 180 T C 0.650 175.328 174.700 -0.036 0.000 1.054 180 T CA -0.766 61.315 62.100 -0.032 0.000 1.015 180 T CB 1.846 70.701 68.868 -0.023 0.000 1.167 180 T HN 0.675 nan 8.240 nan 0.000 0.526 181 E N 0.285 120.467 120.200 -0.031 0.000 2.118 181 E HA -0.161 4.189 4.350 0.000 0.000 0.195 181 E C 2.218 178.801 176.600 -0.028 0.000 0.992 181 E CA 1.335 57.716 56.400 -0.031 0.000 0.804 181 E CB -0.495 29.191 29.700 -0.023 0.000 0.741 181 E HN 0.766 nan 8.360 nan 0.000 0.458 182 A N 1.195 124.002 122.820 -0.022 0.000 1.933 182 A HA -0.210 4.110 4.320 0.000 0.000 0.218 182 A C 1.778 179.351 177.584 -0.020 0.000 1.175 182 A CA 1.719 53.745 52.037 -0.017 0.000 0.628 182 A CB -0.391 18.601 19.000 -0.012 0.000 0.814 182 A HN 0.275 nan 8.150 nan 0.000 0.444 183 D N 0.255 120.640 120.400 -0.024 0.000 2.117 183 D HA -0.092 4.548 4.640 0.000 0.000 0.197 183 D C 2.263 178.541 176.300 -0.037 0.000 0.987 183 D CA 1.515 55.500 54.000 -0.026 0.000 0.829 183 D CB -0.412 40.370 40.800 -0.030 0.000 0.961 183 D HN 0.436 nan 8.370 nan 0.000 0.460 184 A N 1.384 124.175 122.820 -0.049 0.000 1.877 184 A HA -0.202 4.118 4.320 0.000 0.000 0.216 184 A C 1.863 179.417 177.584 -0.051 0.000 1.186 184 A CA 1.813 53.812 52.037 -0.063 0.000 0.620 184 A CB -0.407 18.550 19.000 -0.072 0.000 0.822 184 A HN 0.026 nan 8.150 nan 0.000 0.443 185 D N -0.677 119.702 120.400 -0.035 0.000 2.117 185 D HA -0.095 4.545 4.640 0.000 0.000 0.198 185 D C 2.200 178.490 176.300 -0.018 0.000 0.982 185 D CA 1.052 55.038 54.000 -0.025 0.000 0.828 185 D CB -0.335 40.455 40.800 -0.017 0.000 0.967 185 D HN 0.415 nan 8.370 nan 0.000 0.464 186 R N 0.471 120.962 120.500 -0.015 0.000 2.096 186 R HA -0.004 4.337 4.340 0.000 0.000 0.235 186 R C 2.240 178.536 176.300 -0.006 0.000 1.127 186 R CA 1.117 57.212 56.100 -0.007 0.000 0.968 186 R CB -0.229 30.068 30.300 -0.005 0.000 0.861 186 R HN 0.104 nan 8.270 nan 0.000 0.440 187 A N 1.220 124.029 122.820 -0.018 0.000 1.883 187 A HA -0.156 4.165 4.320 0.000 0.000 0.217 187 A C 2.355 179.925 177.584 -0.024 0.000 1.186 187 A CA 1.826 53.850 52.037 -0.021 0.000 0.624 187 A CB -0.645 18.330 19.000 -0.042 0.000 0.822 187 A HN 0.409 nan 8.150 nan 0.000 0.444 188 A N -0.587 122.211 122.820 -0.036 0.000 1.930 188 A HA -0.134 4.187 4.320 0.000 0.000 0.217 188 A C 2.258 179.841 177.584 -0.003 0.000 1.175 188 A CA 1.693 53.709 52.037 -0.034 0.000 0.627 188 A CB -0.447 18.528 19.000 -0.041 0.000 0.815 188 A HN 0.559 nan 8.150 nan 0.000 0.443 189 R N -0.493 120.009 120.500 0.004 0.000 2.090 189 R HA -0.016 4.324 4.340 0.000 0.000 0.228 189 R C 2.284 178.605 176.300 0.036 0.000 1.110 189 R CA 1.265 57.376 56.100 0.018 0.000 0.973 189 R CB -0.357 29.950 30.300 0.012 0.000 0.869 189 R HN 0.424 nan 8.270 nan 0.000 0.440 190 A N 0.812 123.655 122.820 0.038 0.000 1.877 190 A HA -0.095 4.225 4.320 0.000 0.000 0.216 190 A C 2.344 180.002 177.584 0.124 0.000 1.186 190 A CA 1.687 53.762 52.037 0.063 0.000 0.620 190 A CB -0.812 18.219 19.000 0.053 0.000 0.822 190 A HN 0.516 nan 8.150 nan 0.000 0.443 191 A N -0.646 122.245 122.820 0.119 0.000 1.930 191 A HA -0.024 4.296 4.320 0.000 0.000 0.217 191 A C 2.420 180.116 177.584 0.187 0.000 1.175 191 A CA 1.974 54.119 52.037 0.181 0.000 0.627 191 A CB -0.762 18.228 19.000 -0.017 0.000 0.815 191 A HN 0.456 nan 8.150 nan 0.000 0.443 192 S N -0.346 115.412 115.700 0.097 0.000 2.368 192 S HA -0.119 4.351 4.470 0.000 0.000 0.224 192 S C 2.032 176.698 174.600 0.110 0.000 1.029 192 S CA 1.754 60.007 58.200 0.088 0.000 0.988 192 S CB -0.525 62.704 63.200 0.050 0.000 0.838 192 S HN 0.687 nan 8.310 nan 0.000 0.462 193 T N 2.447 117.058 114.554 0.095 0.000 2.708 193 T HA -0.014 4.336 4.350 0.000 0.000 0.266 193 T C 2.177 176.928 174.700 0.085 0.000 1.037 193 T CA 1.248 63.390 62.100 0.071 0.000 1.146 193 T CB -0.501 68.395 68.868 0.046 0.000 0.865 193 T HN 0.461 nan 8.240 nan 0.000 0.435 194 A N 1.320 124.218 122.820 0.130 0.000 1.933 194 A HA 0.189 4.509 4.320 0.000 0.000 0.218 194 A C 2.601 180.281 177.584 0.160 0.000 1.175 194 A CA 1.774 53.855 52.037 0.074 0.000 0.628 194 A CB -0.995 18.006 19.000 0.003 0.000 0.814 194 A HN 0.502 nan 8.150 nan 0.000 0.444 195 A N -0.187 122.862 122.820 0.380 0.000 1.873 195 A HA -0.126 4.194 4.320 0.000 0.000 0.215 195 A C 2.219 179.915 177.584 0.187 0.000 1.186 195 A CA 1.376 53.646 52.037 0.388 0.000 0.616 195 A CB -0.471 18.708 19.000 0.298 0.000 0.823 195 A HN 0.517 nan 8.150 nan 0.000 0.442 196 R N -0.524 120.051 120.500 0.125 0.000 2.127 196 R HA -0.107 4.234 4.340 0.000 0.000 0.238 196 R C 2.081 178.411 176.300 0.051 0.000 1.134 196 R CA 1.158 57.303 56.100 0.074 0.000 0.975 196 R CB -0.382 29.951 30.300 0.056 0.000 0.865 196 R HN 0.499 nan 8.270 nan 0.000 0.447 197 A N -0.138 122.705 122.820 0.039 0.000 2.238 197 A HA 0.192 4.512 4.320 0.000 0.000 0.208 197 A C 1.333 178.911 177.584 -0.010 0.000 1.177 197 A CA 0.790 52.829 52.037 0.003 0.000 0.804 197 A CB -0.013 18.974 19.000 -0.021 0.000 0.823 197 A HN 0.456 nan 8.150 nan 0.000 0.482 198 G N -1.787 107.023 108.800 0.017 0.000 2.132 198 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 198 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 198 G C 0.838 175.711 174.900 -0.046 0.000 0.989 198 G CA 0.384 45.492 45.100 0.014 0.000 0.676 198 G HN 0.580 nan 8.290 nan 0.000 0.522 199 V N -0.528 119.298 119.914 -0.146 0.000 2.490 199 V HA -0.086 4.034 4.120 0.000 0.000 0.250 199 V C 2.014 177.817 176.094 -0.486 0.000 1.061 199 V CA 2.102 64.147 62.300 -0.425 0.000 1.064 199 V CB -0.306 31.049 31.823 -0.780 0.000 0.670 199 V HN 0.661 nan 8.190 nan 0.000 0.461 200 W N -0.536 120.769 121.300 0.007 0.000 3.223 200 W HA 0.354 5.014 4.660 0.001 0.000 0.389 200 W C 0.096 176.623 176.519 0.013 0.000 1.118 200 W CA -0.518 56.835 57.345 0.013 0.000 1.902 200 W CB 0.015 29.488 29.460 0.021 0.000 1.094 200 W HN 0.034 nan 8.180 nan 0.000 0.666 201 V N 2.380 122.370 119.914 0.126 0.000 2.479 201 V HA -0.026 4.095 4.120 0.000 0.000 0.281 201 V C 1.157 177.291 176.094 0.067 0.000 1.031 201 V CA 0.491 62.846 62.300 0.090 0.000 1.038 201 V CB 0.450 32.303 31.823 0.050 0.000 0.981 201 V HN 0.117 nan 8.190 nan 0.000 0.478 202 T N 2.940 117.538 114.554 0.074 0.000 2.751 202 T HA 0.553 4.903 4.350 0.000 0.000 0.290 202 T C 0.481 175.200 174.700 0.032 0.000 0.919 202 T CA 0.411 62.545 62.100 0.057 0.000 1.136 202 T CB 0.296 69.198 68.868 0.056 0.000 0.875 202 T HN 1.834 nan 8.240 nan 0.000 0.532 203 G N 0.000 108.811 108.800 0.019 0.000 5.446 203 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 203 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 203 G CA 0.000 45.105 45.100 0.008 0.000 0.502 203 G HN 0.000 nan 8.290 nan 0.000 0.925