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 2yw3_1_B DATA FIRST_RESID 6 DATA SEQUENCE PLAVLAESRL LPLLTVRGGE DLLGLARVLE EEGVGALEIT LRTEKGLEAL DATA SEQUENCE KALRKSGLLL GAGTVRSPKE AEAALEAGAA FLVSPGLLEE VAALAQARGV DATA SEQUENCE PYLPGVLTPT EVERALALGL SALKFFPAEP FQGVRVLRAY AEVFPEVRFL DATA SEQUENCE PTGGIKEEHL PHYAALPNLL AVGGSWLLQG NLEAVRAKVR AAKALLS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.254 177.300 -0.076 0.000 1.155 6 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 6 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 7 L N 0.176 121.339 121.223 -0.101 0.000 3.141 7 L HA 0.571 4.911 4.340 0.000 0.000 0.267 7 L C 2.202 179.008 176.870 -0.106 0.000 1.281 7 L CA 0.681 55.429 54.840 -0.154 0.000 1.037 7 L CB 0.894 42.834 42.059 -0.198 0.000 1.407 7 L HN 0.414 nan 8.230 nan 0.000 0.566 8 A N 0.108 122.887 122.820 -0.068 0.000 1.933 8 A HA -0.113 4.208 4.320 0.000 0.000 0.218 8 A C 2.192 179.750 177.584 -0.043 0.000 1.175 8 A CA 1.651 53.661 52.037 -0.045 0.000 0.628 8 A CB -0.318 18.665 19.000 -0.029 0.000 0.814 8 A HN 0.222 nan 8.150 nan 0.000 0.444 9 V N 0.008 119.893 119.914 -0.050 0.000 2.287 9 V HA -0.286 3.834 4.120 0.000 0.000 0.248 9 V C 2.562 178.627 176.094 -0.048 0.000 1.053 9 V CA 2.055 64.332 62.300 -0.038 0.000 1.027 9 V CB -0.805 31.002 31.823 -0.027 0.000 0.646 9 V HN 0.579 nan 8.190 nan 0.000 0.447 10 L N -0.071 121.097 121.223 -0.093 0.000 2.012 10 L HA -0.194 4.146 4.340 0.000 0.000 0.210 10 L C 2.711 179.553 176.870 -0.046 0.000 1.073 10 L CA 1.713 56.499 54.840 -0.090 0.000 0.748 10 L CB -0.723 41.234 42.059 -0.170 0.000 0.891 10 L HN 0.372 nan 8.230 nan 0.000 0.431 11 A N -0.517 122.275 122.820 -0.047 0.000 1.902 11 A HA -0.252 4.068 4.320 0.000 0.000 0.217 11 A C 2.170 179.751 177.584 -0.006 0.000 1.181 11 A CA 1.914 53.938 52.037 -0.021 0.000 0.623 11 A CB -0.435 18.551 19.000 -0.024 0.000 0.818 11 A HN 0.364 nan 8.150 nan 0.000 0.443 12 E N 0.020 120.214 120.200 -0.010 0.000 2.152 12 E HA -0.055 4.295 4.350 0.000 0.000 0.192 12 E C 2.228 178.831 176.600 0.005 0.000 0.983 12 E CA 1.253 57.652 56.400 -0.000 0.000 0.818 12 E CB -0.144 29.554 29.700 -0.003 0.000 0.758 12 E HN 0.531 nan 8.360 nan 0.000 0.467 13 S N -0.244 115.456 115.700 0.001 0.000 2.368 13 S HA -0.140 4.330 4.470 0.000 0.000 0.225 13 S C 1.271 175.882 174.600 0.018 0.000 1.030 13 S CA 1.196 59.400 58.200 0.006 0.000 0.999 13 S CB -0.192 63.009 63.200 0.002 0.000 0.844 13 S HN 0.261 nan 8.310 nan 0.000 0.459 14 R N -0.838 119.675 120.500 0.022 0.000 3.943 14 R HA -0.146 4.194 4.340 0.000 0.000 0.459 14 R C -0.929 175.406 176.300 0.058 0.000 0.939 14 R CA 1.100 57.225 56.100 0.042 0.000 1.515 14 R CB -1.680 28.651 30.300 0.052 0.000 2.164 14 R HN 0.403 nan 8.270 nan 0.000 0.516 15 L N -0.052 121.197 121.223 0.043 0.000 2.381 15 L HA 0.579 4.920 4.340 0.000 0.000 0.268 15 L C -1.042 175.843 176.870 0.025 0.000 0.997 15 L CA -1.254 53.613 54.840 0.045 0.000 0.818 15 L CB 1.912 43.976 42.059 0.009 0.000 1.310 15 L HN -0.067 nan 8.230 nan 0.000 0.416 16 L N 5.027 126.273 121.223 0.038 0.000 2.417 16 L HA 0.567 4.907 4.340 0.000 0.000 0.259 16 L C -2.507 174.369 176.870 0.010 0.000 1.023 16 L CA -1.734 53.135 54.840 0.049 0.000 0.901 16 L CB 1.076 43.196 42.059 0.101 0.000 1.227 16 L HN 0.203 nan 8.230 nan 0.000 0.454 17 P HA 0.167 nan 4.420 nan 0.000 0.268 17 P C -1.051 176.227 177.300 -0.036 0.000 1.205 17 P CA 0.015 63.048 63.100 -0.111 0.000 0.771 17 P CB 0.744 32.365 31.700 -0.131 0.000 0.858 18 L N 3.946 125.152 121.223 -0.028 0.000 2.325 18 L HA 0.517 4.858 4.340 0.000 0.000 0.281 18 L C -1.175 175.689 176.870 -0.010 0.000 1.004 18 L CA -0.985 53.856 54.840 0.003 0.000 0.823 18 L CB 1.033 43.118 42.059 0.044 0.000 1.236 18 L HN 0.166 nan 8.230 nan 0.000 0.415 19 L N 4.628 125.840 121.223 -0.019 0.000 2.305 19 L HA 0.533 4.873 4.340 0.000 0.000 0.284 19 L C -0.475 176.386 176.870 -0.015 0.000 1.013 19 L CA 0.241 55.069 54.840 -0.020 0.000 0.819 19 L CB 1.786 43.828 42.059 -0.028 0.000 1.227 19 L HN 0.531 nan 8.230 nan 0.000 0.417 20 T N 4.832 119.383 114.554 -0.004 0.000 2.743 20 T HA 0.435 4.785 4.350 0.000 0.000 0.292 20 T C -0.194 174.503 174.700 -0.005 0.000 0.972 20 T CA -0.315 61.783 62.100 -0.004 0.000 0.967 20 T CB 0.839 69.712 68.868 0.009 0.000 0.926 20 T HN 0.346 nan 8.240 nan 0.000 0.459 21 V N 5.145 125.053 119.914 -0.011 0.000 2.530 21 V HA 0.320 4.440 4.120 0.000 0.000 0.282 21 V C 1.199 177.289 176.094 -0.006 0.000 1.048 21 V CA -0.143 62.151 62.300 -0.011 0.000 0.997 21 V CB 1.203 33.017 31.823 -0.016 0.000 0.987 21 V HN 0.827 nan 8.190 nan 0.000 0.477 22 R N 2.182 122.680 120.500 -0.004 0.000 2.419 22 R HA 0.436 4.776 4.340 0.000 0.000 0.235 22 R C 0.599 176.898 176.300 -0.002 0.000 0.899 22 R CA 0.498 56.597 56.100 -0.001 0.000 1.048 22 R CB 1.251 31.552 30.300 0.003 0.000 1.182 22 R HN 1.024 nan 8.270 nan 0.000 0.544 23 G N -0.972 107.825 108.800 -0.004 0.000 3.055 23 G HA2 0.215 4.175 3.960 0.000 0.000 0.685 23 G HA3 0.215 4.175 3.960 0.000 0.000 0.685 23 G C 0.339 175.237 174.900 -0.004 0.000 1.212 23 G CA -0.445 44.652 45.100 -0.005 0.000 0.822 23 G HN 0.335 nan 8.290 nan 0.000 0.610 24 G N 0.670 109.467 108.800 -0.005 0.000 2.254 24 G HA2 -0.092 3.868 3.960 0.000 0.000 0.225 24 G HA3 -0.092 3.868 3.960 0.000 0.000 0.225 24 G C 0.339 175.236 174.900 -0.006 0.000 1.003 24 G CA 0.932 46.029 45.100 -0.005 0.000 0.622 24 G HN 1.490 nan 8.290 nan 0.000 0.507 25 E N 1.305 121.501 120.200 -0.007 0.000 2.442 25 E HA 0.387 4.737 4.350 0.000 0.000 0.262 25 E C 0.054 176.647 176.600 -0.010 0.000 1.004 25 E CA 0.207 56.602 56.400 -0.010 0.000 0.928 25 E CB 0.633 30.326 29.700 -0.012 0.000 0.937 25 E HN 0.238 nan 8.360 nan 0.000 0.446 26 D N 3.338 123.732 120.400 -0.011 0.000 2.551 26 D HA 0.034 4.674 4.640 0.000 0.000 0.223 26 D C 0.403 176.695 176.300 -0.013 0.000 1.144 26 D CA 0.116 54.110 54.000 -0.011 0.000 1.025 26 D CB -0.129 40.664 40.800 -0.010 0.000 1.085 26 D HN 0.434 nan 8.370 nan 0.000 0.506 27 L N 1.799 123.014 121.223 -0.013 0.000 2.046 27 L HA -0.155 4.185 4.340 0.000 0.000 0.208 27 L C 2.280 179.141 176.870 -0.014 0.000 1.077 27 L CA 0.805 55.636 54.840 -0.016 0.000 0.747 27 L CB -0.270 41.779 42.059 -0.016 0.000 0.896 27 L HN 0.391 nan 8.230 nan 0.000 0.432 28 L N -0.590 120.626 121.223 -0.012 0.000 2.156 28 L HA -0.048 4.292 4.340 0.000 0.000 0.208 28 L C 2.707 179.571 176.870 -0.010 0.000 1.095 28 L CA 1.066 55.900 54.840 -0.010 0.000 0.770 28 L CB -1.158 40.896 42.059 -0.008 0.000 0.914 28 L HN 0.299 nan 8.230 nan 0.000 0.439 29 G N 0.654 109.448 108.800 -0.011 0.000 2.421 29 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 29 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 29 G C 1.585 176.476 174.900 -0.014 0.000 1.171 29 G CA 0.783 45.876 45.100 -0.011 0.000 0.775 29 G HN 0.216 nan 8.290 nan 0.000 0.543 30 L N 1.530 122.743 121.223 -0.017 0.000 2.012 30 L HA 0.062 4.403 4.340 0.000 0.000 0.210 30 L C 3.066 179.923 176.870 -0.021 0.000 1.073 30 L CA 2.388 57.215 54.840 -0.022 0.000 0.748 30 L CB -0.843 41.200 42.059 -0.026 0.000 0.891 30 L HN 0.240 nan 8.230 nan 0.000 0.431 31 A N -0.418 122.393 122.820 -0.016 0.000 1.940 31 A HA -0.285 4.035 4.320 0.000 0.000 0.219 31 A C 2.564 180.142 177.584 -0.010 0.000 1.176 31 A CA 2.017 54.047 52.037 -0.012 0.000 0.631 31 A CB -0.730 18.265 19.000 -0.009 0.000 0.814 31 A HN 0.558 nan 8.150 nan 0.000 0.446 32 R N -0.460 120.034 120.500 -0.010 0.000 2.073 32 R HA -0.092 4.248 4.340 0.000 0.000 0.234 32 R C 1.997 178.291 176.300 -0.010 0.000 1.134 32 R CA 1.784 57.879 56.100 -0.008 0.000 0.952 32 R CB -0.417 29.878 30.300 -0.007 0.000 0.850 32 R HN 0.326 nan 8.270 nan 0.000 0.433 33 V N 1.611 121.517 119.914 -0.014 0.000 2.295 33 V HA -0.272 3.848 4.120 0.000 0.000 0.246 33 V C 2.458 178.541 176.094 -0.019 0.000 1.049 33 V CA 1.768 64.058 62.300 -0.016 0.000 1.024 33 V CB -0.468 31.342 31.823 -0.021 0.000 0.648 33 V HN 0.342 nan 8.190 nan 0.000 0.447 34 L N -0.323 120.886 121.223 -0.022 0.000 2.012 34 L HA -0.255 4.085 4.340 0.000 0.000 0.210 34 L C 2.621 179.482 176.870 -0.014 0.000 1.073 34 L CA 1.973 56.799 54.840 -0.024 0.000 0.748 34 L CB -0.683 41.361 42.059 -0.025 0.000 0.891 34 L HN 0.397 nan 8.230 nan 0.000 0.431 35 E N -0.025 120.170 120.200 -0.009 0.000 2.051 35 E HA -0.245 4.105 4.350 0.000 0.000 0.192 35 E C 2.090 178.688 176.600 -0.004 0.000 0.991 35 E CA 1.341 57.739 56.400 -0.004 0.000 0.799 35 E CB -0.087 29.612 29.700 -0.002 0.000 0.748 35 E HN 0.489 nan 8.360 nan 0.000 0.449 36 E N 0.521 120.718 120.200 -0.006 0.000 2.160 36 E HA -0.185 4.165 4.350 0.000 0.000 0.195 36 E C 1.452 178.049 176.600 -0.004 0.000 0.991 36 E CA 0.816 57.213 56.400 -0.005 0.000 0.810 36 E CB 0.068 29.765 29.700 -0.005 0.000 0.742 36 E HN 0.184 nan 8.360 nan 0.000 0.466 37 E N -0.534 119.661 120.200 -0.008 0.000 2.465 37 E HA 0.058 4.409 4.350 0.000 0.000 0.191 37 E C 0.747 177.344 176.600 -0.005 0.000 1.053 37 E CA 0.454 56.849 56.400 -0.007 0.000 0.869 37 E CB 0.786 30.478 29.700 -0.014 0.000 0.977 37 E HN 0.345 nan 8.360 nan 0.000 0.483 38 G N 0.972 109.770 108.800 -0.003 0.000 2.212 38 G HA2 -0.246 3.714 3.960 0.000 0.000 0.255 38 G HA3 -0.246 3.714 3.960 0.000 0.000 0.255 38 G C 0.029 174.928 174.900 -0.001 0.000 1.062 38 G CA 0.283 45.383 45.100 0.000 0.000 0.815 38 G HN 0.139 nan 8.290 nan 0.000 0.497 39 V N 0.076 119.987 119.914 -0.005 0.000 2.349 39 V HA 0.670 4.790 4.120 0.000 0.000 0.284 39 V C 1.190 177.285 176.094 0.001 0.000 1.014 39 V CA 0.322 62.619 62.300 -0.006 0.000 0.826 39 V CB 1.322 33.133 31.823 -0.021 0.000 1.009 39 V HN 0.632 nan 8.190 nan 0.000 0.431 40 G N 3.146 111.951 108.800 0.008 0.000 3.088 40 G HA2 0.550 4.510 3.960 0.000 0.000 0.217 40 G HA3 0.550 4.510 3.960 0.000 0.000 0.217 40 G C 0.355 175.277 174.900 0.038 0.000 1.159 40 G CA 0.719 45.829 45.100 0.017 0.000 0.760 40 G HN 0.863 nan 8.290 nan 0.000 0.550 41 A N -0.310 122.539 122.820 0.048 0.000 2.469 41 A HA 0.840 5.160 4.320 0.000 0.000 0.299 41 A C -1.830 175.809 177.584 0.092 0.000 1.098 41 A CA -0.642 51.458 52.037 0.105 0.000 0.737 41 A CB 2.296 21.379 19.000 0.137 0.000 1.312 41 A HN 0.580 nan 8.150 nan 0.000 0.414 42 L N 0.170 121.462 121.223 0.115 0.000 2.482 42 L HA 0.576 4.916 4.340 0.000 0.000 0.263 42 L C -0.657 176.233 176.870 0.032 0.000 0.957 42 L CA -0.073 54.799 54.840 0.054 0.000 0.836 42 L CB 2.116 44.180 42.059 0.008 0.000 1.324 42 L HN 0.836 nan 8.230 nan 0.000 0.406 43 E N 4.847 125.058 120.200 0.018 0.000 2.156 43 E HA 0.443 4.793 4.350 0.000 0.000 0.279 43 E C -1.237 175.321 176.600 -0.069 0.000 0.965 43 E CA -0.716 55.649 56.400 -0.058 0.000 0.789 43 E CB 0.996 30.698 29.700 0.004 0.000 1.098 43 E HN 0.532 nan 8.360 nan 0.000 0.397 44 I N 4.730 125.236 120.570 -0.107 0.000 2.330 44 I HA 0.099 4.269 4.170 0.000 0.000 0.289 44 I C 0.807 176.876 176.117 -0.080 0.000 1.001 44 I CA -0.525 60.727 61.300 -0.079 0.000 1.193 44 I CB 0.686 38.638 38.000 -0.080 0.000 1.345 44 I HN 0.566 nan 8.210 nan 0.000 0.461 45 T N 4.527 119.048 114.554 -0.056 0.000 2.898 45 T HA 0.414 4.764 4.350 0.000 0.000 0.301 45 T C 0.489 175.160 174.700 -0.049 0.000 1.049 45 T CA -0.480 61.587 62.100 -0.054 0.000 1.095 45 T CB 1.075 69.921 68.868 -0.037 0.000 0.976 45 T HN 0.446 nan 8.240 nan 0.000 0.539 46 L N 2.217 123.411 121.223 -0.049 0.000 3.036 46 L HA 0.327 4.667 4.340 0.000 0.000 0.237 46 L C 2.066 178.919 176.870 -0.028 0.000 1.319 46 L CA -0.448 54.368 54.840 -0.040 0.000 1.112 46 L CB -0.277 41.755 42.059 -0.045 0.000 1.480 46 L HN 0.708 nan 8.230 nan 0.000 0.506 47 R N -0.085 120.403 120.500 -0.021 0.000 2.235 47 R HA -0.000 4.340 4.340 0.000 0.000 0.213 47 R C 0.818 177.114 176.300 -0.007 0.000 1.059 47 R CA 1.062 57.156 56.100 -0.010 0.000 0.997 47 R CB 0.058 30.357 30.300 -0.001 0.000 0.884 47 R HN 0.518 nan 8.270 nan 0.000 0.462 48 T N -3.694 110.854 114.554 -0.011 0.000 2.681 48 T HA 0.043 4.393 4.350 0.000 0.000 0.296 48 T C 0.792 175.483 174.700 -0.015 0.000 1.157 48 T CA -0.905 61.189 62.100 -0.010 0.000 1.025 48 T CB 1.625 70.489 68.868 -0.006 0.000 1.441 48 T HN 0.044 nan 8.240 nan 0.000 0.504 49 E N 0.875 121.067 120.200 -0.013 0.000 2.204 49 E HA -0.178 4.172 4.350 0.000 0.000 0.195 49 E C 1.401 177.991 176.600 -0.017 0.000 0.990 49 E CA 1.170 57.561 56.400 -0.015 0.000 0.821 49 E CB -0.332 29.360 29.700 -0.013 0.000 0.750 49 E HN 0.734 nan 8.360 nan 0.000 0.477 50 K N 0.607 120.999 120.400 -0.015 0.000 2.160 50 K HA -0.105 4.215 4.320 0.000 0.000 0.206 50 K C 2.240 178.827 176.600 -0.021 0.000 1.047 50 K CA 1.357 57.635 56.287 -0.016 0.000 0.930 50 K CB -0.467 32.025 32.500 -0.012 0.000 0.720 50 K HN 0.340 nan 8.250 nan 0.000 0.450 51 G N 1.387 110.172 108.800 -0.024 0.000 2.446 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 51 G C 1.442 176.319 174.900 -0.038 0.000 1.168 51 G CA 0.724 45.804 45.100 -0.033 0.000 0.771 51 G HN 0.125 nan 8.290 nan 0.000 0.551 52 L N 0.178 121.381 121.223 -0.034 0.000 2.083 52 L HA -0.061 4.279 4.340 0.000 0.000 0.209 52 L C 2.989 179.840 176.870 -0.031 0.000 1.083 52 L CA 0.991 55.810 54.840 -0.035 0.000 0.752 52 L CB -0.299 41.742 42.059 -0.031 0.000 0.899 52 L HN 0.145 nan 8.230 nan 0.000 0.433 53 E N 0.248 120.433 120.200 -0.025 0.000 2.077 53 E HA -0.204 4.146 4.350 0.000 0.000 0.193 53 E C 2.297 178.884 176.600 -0.023 0.000 0.989 53 E CA 1.416 57.803 56.400 -0.021 0.000 0.800 53 E CB -0.330 29.360 29.700 -0.017 0.000 0.746 53 E HN 0.470 nan 8.360 nan 0.000 0.452 54 A N 1.110 123.915 122.820 -0.026 0.000 1.933 54 A HA -0.129 4.191 4.320 0.000 0.000 0.218 54 A C 2.416 179.981 177.584 -0.032 0.000 1.175 54 A CA 1.065 53.086 52.037 -0.027 0.000 0.628 54 A CB -0.697 18.285 19.000 -0.029 0.000 0.814 54 A HN 0.182 nan 8.150 nan 0.000 0.444 55 L N -0.663 120.537 121.223 -0.039 0.000 2.017 55 L HA -0.234 4.106 4.340 0.000 0.000 0.208 55 L C 2.615 179.465 176.870 -0.033 0.000 1.073 55 L CA 1.895 56.709 54.840 -0.044 0.000 0.745 55 L CB -0.445 41.581 42.059 -0.056 0.000 0.894 55 L HN 0.357 nan 8.230 nan 0.000 0.432 56 K N 0.016 120.399 120.400 -0.028 0.000 2.032 56 K HA -0.194 4.126 4.320 0.000 0.000 0.209 56 K C 2.193 178.782 176.600 -0.018 0.000 1.048 56 K CA 1.542 57.816 56.287 -0.022 0.000 0.927 56 K CB -0.391 32.097 32.500 -0.020 0.000 0.712 56 K HN 0.304 nan 8.250 nan 0.000 0.441 57 A N 0.993 123.802 122.820 -0.018 0.000 1.972 57 A HA -0.110 4.210 4.320 0.000 0.000 0.219 57 A C 1.934 179.509 177.584 -0.015 0.000 1.169 57 A CA 1.309 53.337 52.037 -0.015 0.000 0.635 57 A CB -0.386 18.605 19.000 -0.015 0.000 0.810 57 A HN 0.202 nan 8.150 nan 0.000 0.446 58 L N -1.426 119.786 121.223 -0.018 0.000 2.607 58 L HA 0.110 4.450 4.340 0.000 0.000 0.228 58 L C 2.291 179.154 176.870 -0.013 0.000 1.123 58 L CA 0.153 54.984 54.840 -0.016 0.000 0.890 58 L CB -0.224 41.823 42.059 -0.020 0.000 1.103 58 L HN 0.464 nan 8.230 nan 0.000 0.468 59 R N 1.917 122.408 120.500 -0.014 0.000 2.134 59 R HA -0.212 4.128 4.340 0.000 0.000 0.248 59 R C 0.618 176.915 176.300 -0.005 0.000 1.143 59 R CA 1.727 57.820 56.100 -0.011 0.000 0.957 59 R CB 0.030 30.323 30.300 -0.012 0.000 0.867 59 R HN 0.240 nan 8.270 nan 0.000 0.441 60 K N 0.268 120.666 120.400 -0.004 0.000 3.147 60 K HA 0.107 4.427 4.320 0.000 0.000 0.214 60 K C 0.480 177.080 176.600 -0.000 0.000 1.221 60 K CA 0.109 56.395 56.287 -0.001 0.000 1.117 60 K CB 1.263 33.762 32.500 -0.001 0.000 1.278 60 K HN 0.228 nan 8.250 nan 0.000 0.479 61 S N -1.078 114.622 115.700 0.000 0.000 2.524 61 S HA 0.166 4.636 4.470 0.000 0.000 0.215 61 S C 1.478 176.080 174.600 0.003 0.000 0.986 61 S CA 0.262 58.462 58.200 -0.000 0.000 0.911 61 S CB 0.321 63.520 63.200 -0.003 0.000 0.805 61 S HN 0.521 nan 8.310 nan 0.000 0.501 62 G N 0.996 109.800 108.800 0.007 0.000 2.195 62 G HA2 -0.209 3.752 3.960 0.000 0.000 0.246 62 G HA3 -0.209 3.752 3.960 0.000 0.000 0.246 62 G C -0.063 174.847 174.900 0.017 0.000 0.984 62 G CA 0.118 45.224 45.100 0.011 0.000 0.633 62 G HN 0.509 nan 8.290 nan 0.000 0.525 63 L N 0.665 121.900 121.223 0.019 0.000 2.371 63 L HA 0.567 4.907 4.340 0.000 0.000 0.272 63 L C 0.838 177.740 176.870 0.054 0.000 1.124 63 L CA -1.017 53.842 54.840 0.032 0.000 0.816 63 L CB 1.201 43.276 42.059 0.025 0.000 1.129 63 L HN 0.179 nan 8.230 nan 0.000 0.448 64 L N 4.495 125.770 121.223 0.087 0.000 2.385 64 L HA 0.247 4.587 4.340 0.000 0.000 0.281 64 L C -0.484 176.515 176.870 0.215 0.000 1.106 64 L CA 0.471 55.404 54.840 0.155 0.000 0.856 64 L CB 0.044 42.201 42.059 0.164 0.000 1.186 64 L HN 0.366 nan 8.230 nan 0.000 0.453 65 L N 5.516 126.806 121.223 0.111 0.000 2.275 65 L HA 0.580 4.920 4.340 0.000 0.000 0.288 65 L C 0.795 177.451 176.870 -0.357 0.000 1.046 65 L CA -0.390 54.423 54.840 -0.044 0.000 0.805 65 L CB 1.202 43.220 42.059 -0.069 0.000 1.193 65 L HN 0.736 nan 8.230 nan 0.000 0.426 66 G N 1.855 110.212 108.800 -0.738 0.000 2.389 66 G HA2 0.656 4.616 3.960 0.000 0.000 0.328 66 G HA3 0.656 4.616 3.960 0.000 0.000 0.328 66 G C -0.913 173.598 174.900 -0.649 0.000 1.133 66 G CA -0.480 43.685 45.100 -1.558 0.000 0.891 66 G HN 0.707 nan 8.290 nan 0.000 0.485 67 A N 0.954 123.470 122.820 -0.506 0.000 2.271 67 A HA 0.814 5.135 4.320 0.000 0.000 0.317 67 A C 0.643 178.116 177.584 -0.185 0.000 1.245 67 A CA 0.026 51.911 52.037 -0.253 0.000 0.857 67 A CB 0.868 19.764 19.000 -0.172 0.000 1.175 67 A HN 1.193 nan 8.150 nan 0.000 0.512 68 G N 0.275 108.993 108.800 -0.136 0.000 2.511 68 G HA2 0.501 4.461 3.960 0.000 0.000 0.316 68 G HA3 0.501 4.461 3.960 0.000 0.000 0.316 68 G C 0.366 175.216 174.900 -0.084 0.000 1.210 68 G CA 0.195 45.236 45.100 -0.099 0.000 0.969 68 G HN 1.464 nan 8.290 nan 0.000 0.492 69 T N -1.880 112.617 114.554 -0.096 0.000 4.331 69 T HA -0.227 4.123 4.350 0.000 0.000 0.323 69 T C 0.574 175.245 174.700 -0.048 0.000 0.836 69 T CA 0.549 62.599 62.100 -0.083 0.000 1.985 69 T CB -2.061 66.766 68.868 -0.068 0.000 1.919 69 T HN 0.665 nan 8.240 nan 0.000 0.905 70 V N 1.782 121.677 119.914 -0.032 0.000 2.540 70 V HA 0.095 4.215 4.120 0.000 0.000 0.297 70 V C 1.554 177.641 176.094 -0.012 0.000 1.024 70 V CA 0.407 62.694 62.300 -0.022 0.000 1.105 70 V CB 0.858 32.675 31.823 -0.009 0.000 0.938 70 V HN 0.403 nan 8.190 nan 0.000 0.482 71 R N 2.509 122.997 120.500 -0.021 0.000 2.446 71 R HA 0.249 4.589 4.340 0.000 0.000 0.254 71 R C 0.378 176.666 176.300 -0.021 0.000 0.918 71 R CA 0.428 56.521 56.100 -0.012 0.000 1.069 71 R CB 0.661 30.956 30.300 -0.009 0.000 1.194 71 R HN 0.804 nan 8.270 nan 0.000 0.534 72 S N -1.340 114.336 115.700 -0.039 0.000 2.587 72 S HA 0.401 4.871 4.470 0.000 0.000 0.269 72 S C -2.697 171.860 174.600 -0.071 0.000 1.154 72 S CA -1.074 57.097 58.200 -0.048 0.000 0.824 72 S CB 2.691 65.871 63.200 -0.034 0.000 1.118 72 S HN -0.306 nan 8.310 nan 0.000 0.462 73 P HA 0.001 nan 4.420 nan 0.000 0.217 73 P C 1.309 178.569 177.300 -0.067 0.000 1.150 73 P CA 1.166 64.213 63.100 -0.087 0.000 0.832 73 P CB 0.083 31.737 31.700 -0.077 0.000 0.787 74 K N 0.064 120.434 120.400 -0.050 0.000 2.057 74 K HA -0.194 4.126 4.320 0.000 0.000 0.207 74 K C 2.195 178.770 176.600 -0.042 0.000 1.049 74 K CA 1.396 57.658 56.287 -0.041 0.000 0.931 74 K CB -0.261 32.220 32.500 -0.032 0.000 0.714 74 K HN 0.032 nan 8.250 nan 0.000 0.440 75 E N -0.331 119.843 120.200 -0.044 0.000 2.072 75 E HA -0.188 4.162 4.350 0.000 0.000 0.191 75 E C 1.802 178.371 176.600 -0.052 0.000 0.985 75 E CA 0.923 57.297 56.400 -0.043 0.000 0.801 75 E CB -0.109 29.567 29.700 -0.039 0.000 0.750 75 E HN 0.413 nan 8.360 nan 0.000 0.452 76 A N 1.244 124.024 122.820 -0.065 0.000 1.892 76 A HA -0.283 4.037 4.320 0.000 0.000 0.218 76 A C 2.058 179.604 177.584 -0.063 0.000 1.188 76 A CA 2.068 54.060 52.037 -0.076 0.000 0.631 76 A CB -0.693 18.239 19.000 -0.112 0.000 0.822 76 A HN 0.322 nan 8.150 nan 0.000 0.447 77 E N 0.181 120.347 120.200 -0.057 0.000 2.077 77 E HA -0.051 4.299 4.350 0.000 0.000 0.193 77 E C 2.018 178.594 176.600 -0.039 0.000 0.989 77 E CA 1.654 58.027 56.400 -0.045 0.000 0.800 77 E CB -0.562 29.114 29.700 -0.040 0.000 0.746 77 E HN 0.468 nan 8.360 nan 0.000 0.452 78 A N 0.906 123.703 122.820 -0.039 0.000 1.908 78 A HA -0.117 4.204 4.320 0.000 0.000 0.218 78 A C 2.471 180.031 177.584 -0.040 0.000 1.181 78 A CA 2.365 54.381 52.037 -0.035 0.000 0.627 78 A CB -1.130 17.850 19.000 -0.034 0.000 0.818 78 A HN 0.405 nan 8.150 nan 0.000 0.445 79 A N -0.333 122.458 122.820 -0.049 0.000 1.902 79 A HA -0.046 4.274 4.320 0.000 0.000 0.217 79 A C 2.186 179.736 177.584 -0.056 0.000 1.181 79 A CA 1.518 53.520 52.037 -0.059 0.000 0.623 79 A CB -0.595 18.361 19.000 -0.074 0.000 0.818 79 A HN 0.482 nan 8.150 nan 0.000 0.443 80 L N -0.821 120.374 121.223 -0.048 0.000 2.046 80 L HA -0.196 4.144 4.340 0.000 0.000 0.208 80 L C 2.557 179.409 176.870 -0.029 0.000 1.077 80 L CA 1.646 56.464 54.840 -0.036 0.000 0.747 80 L CB -0.635 41.408 42.059 -0.028 0.000 0.896 80 L HN 0.473 nan 8.230 nan 0.000 0.432 81 E N 0.118 120.301 120.200 -0.029 0.000 2.204 81 E HA -0.173 4.178 4.350 0.000 0.000 0.194 81 E C 2.136 178.721 176.600 -0.024 0.000 0.989 81 E CA 0.981 57.367 56.400 -0.023 0.000 0.824 81 E CB -0.091 29.596 29.700 -0.022 0.000 0.756 81 E HN 0.485 nan 8.360 nan 0.000 0.477 82 A N 0.044 122.846 122.820 -0.030 0.000 2.167 82 A HA 0.183 4.503 4.320 0.000 0.000 0.214 82 A C 1.749 179.314 177.584 -0.032 0.000 1.151 82 A CA 1.078 53.097 52.037 -0.031 0.000 0.735 82 A CB 0.051 19.029 19.000 -0.036 0.000 0.802 82 A HN 0.356 nan 8.150 nan 0.000 0.467 83 G N -2.625 106.155 108.800 -0.033 0.000 2.227 83 G HA2 0.246 4.206 3.960 0.000 0.000 0.168 83 G HA3 0.246 4.206 3.960 0.000 0.000 0.168 83 G C 0.341 175.217 174.900 -0.040 0.000 1.006 83 G CA -0.014 45.069 45.100 -0.029 0.000 0.684 83 G HN 1.362 nan 8.290 nan 0.000 0.489 84 A N 0.325 123.107 122.820 -0.064 0.000 2.531 84 A HA 0.699 5.019 4.320 0.000 0.000 0.236 84 A C 1.500 179.054 177.584 -0.050 0.000 1.062 84 A CA 1.336 53.312 52.037 -0.102 0.000 0.760 84 A CB 0.705 19.616 19.000 -0.147 0.000 0.995 84 A HN 1.720 nan 8.150 nan 0.000 0.501 85 A N 1.881 124.686 122.820 -0.024 0.000 2.197 85 A HA 0.557 4.877 4.320 0.000 0.000 0.210 85 A C 0.297 178.016 177.584 0.225 0.000 1.180 85 A CA 0.804 52.904 52.037 0.105 0.000 0.846 85 A CB -0.085 19.019 19.000 0.174 0.000 0.884 85 A HN 1.589 nan 8.150 nan 0.000 0.487 86 F N -3.193 116.767 119.950 0.016 0.000 2.686 86 F HA 0.761 5.288 4.527 0.000 0.000 0.311 86 F C -1.606 174.221 175.800 0.045 0.000 1.128 86 F CA -1.515 56.505 58.000 0.033 0.000 0.946 86 F CB 0.881 39.898 39.000 0.029 0.000 1.336 86 F HN -0.169 nan 8.300 nan 0.000 0.457 87 L N 2.666 124.030 121.223 0.235 0.000 2.386 87 L HA 0.859 5.199 4.340 0.000 0.000 0.271 87 L C -1.196 175.853 176.870 0.299 0.000 0.993 87 L CA -1.272 53.658 54.840 0.150 0.000 0.819 87 L CB 2.156 44.315 42.059 0.166 0.000 1.294 87 L HN 0.626 nan 8.230 nan 0.000 0.414 88 V N 1.055 121.067 119.914 0.163 0.000 2.686 88 V HA 0.591 4.711 4.120 0.000 0.000 0.306 88 V C -0.360 175.795 176.094 0.100 0.000 1.065 88 V CA -0.502 61.878 62.300 0.134 0.000 0.894 88 V CB 2.128 33.995 31.823 0.074 0.000 1.004 88 V HN 0.893 nan 8.190 nan 0.000 0.424 89 S N 4.177 119.947 115.700 0.117 0.000 2.600 89 S HA 0.685 5.155 4.470 0.000 0.000 0.300 89 S C -2.318 172.248 174.600 -0.057 0.000 1.087 89 S CA -1.681 56.557 58.200 0.065 0.000 0.965 89 S CB 2.501 65.827 63.200 0.210 0.000 1.089 89 S HN 0.401 nan 8.310 nan 0.000 0.496 90 P HA 0.150 nan 4.420 nan 0.000 0.217 90 P C 0.754 178.092 177.300 0.064 0.000 1.150 90 P CA 1.408 64.420 63.100 -0.147 0.000 0.832 90 P CB -0.252 31.422 31.700 -0.042 0.000 0.787 91 G N -1.402 107.435 108.800 0.062 0.000 3.140 91 G HA2 0.528 4.488 3.960 0.000 0.000 0.271 91 G HA3 0.528 4.488 3.960 0.000 0.000 0.271 91 G C -1.673 173.270 174.900 0.072 0.000 1.370 91 G CA -0.479 44.659 45.100 0.063 0.000 1.014 91 G HN 0.110 nan 8.290 nan 0.000 0.541 92 L N 0.266 121.526 121.223 0.062 0.000 2.281 92 L HA 0.607 4.947 4.340 0.000 0.000 0.285 92 L C -0.695 176.249 176.870 0.124 0.000 1.074 92 L CA -0.317 54.578 54.840 0.091 0.000 0.817 92 L CB 0.410 42.495 42.059 0.043 0.000 1.168 92 L HN 0.267 nan 8.230 nan 0.000 0.434 93 L N 5.914 127.265 121.223 0.213 0.000 2.353 93 L HA 0.329 4.669 4.340 0.000 0.000 0.270 93 L C 1.213 178.131 176.870 0.080 0.000 1.003 93 L CA -0.236 54.670 54.840 0.110 0.000 0.862 93 L CB 1.546 43.643 42.059 0.063 0.000 1.221 93 L HN 0.764 nan 8.230 nan 0.000 0.430 94 E N 1.978 122.211 120.200 0.055 0.000 2.118 94 E HA -0.225 4.125 4.350 0.000 0.000 0.195 94 E C 0.857 177.449 176.600 -0.014 0.000 0.992 94 E CA 1.389 57.813 56.400 0.039 0.000 0.804 94 E CB 0.443 30.160 29.700 0.028 0.000 0.741 94 E HN 0.598 nan 8.360 nan 0.000 0.458 95 E N 0.377 120.554 120.200 -0.038 0.000 2.208 95 E HA -0.071 4.280 4.350 0.000 0.000 0.193 95 E C 2.248 178.770 176.600 -0.130 0.000 0.988 95 E CA 0.636 56.997 56.400 -0.065 0.000 0.828 95 E CB 0.014 29.684 29.700 -0.050 0.000 0.763 95 E HN 0.241 nan 8.360 nan 0.000 0.478 96 V N 1.484 121.272 119.914 -0.210 0.000 2.453 96 V HA -0.162 3.958 4.120 0.000 0.000 0.247 96 V C 2.390 178.156 176.094 -0.547 0.000 1.048 96 V CA 1.516 63.567 62.300 -0.415 0.000 1.049 96 V CB -0.782 30.700 31.823 -0.568 0.000 0.672 96 V HN 0.223 nan 8.190 nan 0.000 0.457 97 A N 0.281 122.858 122.820 -0.406 0.000 1.908 97 A HA -0.151 4.169 4.320 0.000 0.000 0.218 97 A C 2.440 179.979 177.584 -0.075 0.000 1.181 97 A CA 2.155 54.118 52.037 -0.124 0.000 0.627 97 A CB -0.751 18.330 19.000 0.134 0.000 0.818 97 A HN 0.557 nan 8.150 nan 0.000 0.445 98 A N -0.267 122.507 122.820 -0.076 0.000 1.877 98 A HA -0.067 4.253 4.320 0.000 0.000 0.216 98 A C 2.171 179.718 177.584 -0.061 0.000 1.186 98 A CA 1.583 53.590 52.037 -0.049 0.000 0.620 98 A CB -0.622 18.353 19.000 -0.042 0.000 0.822 98 A HN 0.537 nan 8.150 nan 0.000 0.443 99 L N -0.216 120.949 121.223 -0.097 0.000 2.012 99 L HA -0.188 4.152 4.340 0.000 0.000 0.210 99 L C 2.696 179.522 176.870 -0.074 0.000 1.073 99 L CA 2.609 57.396 54.840 -0.088 0.000 0.748 99 L CB -1.344 40.648 42.059 -0.112 0.000 0.891 99 L HN 0.416 nan 8.230 nan 0.000 0.431 100 A N -0.652 122.107 122.820 -0.101 0.000 1.908 100 A HA -0.283 4.037 4.320 0.000 0.000 0.218 100 A C 2.237 179.823 177.584 0.002 0.000 1.181 100 A CA 1.860 53.874 52.037 -0.038 0.000 0.627 100 A CB -0.675 18.320 19.000 -0.008 0.000 0.818 100 A HN 0.677 nan 8.150 nan 0.000 0.445 101 Q N -0.630 119.171 119.800 0.001 0.000 2.119 101 Q HA -0.097 4.244 4.340 0.000 0.000 0.201 101 Q C 2.243 178.244 176.000 0.002 0.000 0.972 101 Q CA 1.360 57.170 55.803 0.012 0.000 0.847 101 Q CB -0.291 28.454 28.738 0.012 0.000 0.903 101 Q HN 0.598 nan 8.270 nan 0.000 0.433 102 A N 1.060 123.874 122.820 -0.010 0.000 1.933 102 A HA -0.143 4.178 4.320 0.000 0.000 0.218 102 A C 1.915 179.495 177.584 -0.007 0.000 1.175 102 A CA 1.149 53.180 52.037 -0.011 0.000 0.628 102 A CB -0.227 18.762 19.000 -0.018 0.000 0.814 102 A HN 0.219 nan 8.150 nan 0.000 0.444 103 R N -1.389 119.107 120.500 -0.007 0.000 2.334 103 R HA 0.160 4.500 4.340 0.000 0.000 0.216 103 R C 1.099 177.404 176.300 0.008 0.000 0.905 103 R CA 0.672 56.770 56.100 -0.003 0.000 1.064 103 R CB -0.516 29.779 30.300 -0.008 0.000 1.046 103 R HN 0.802 nan 8.270 nan 0.000 0.508 104 G N 1.838 110.645 108.800 0.013 0.000 2.246 104 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 104 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 104 G C 0.124 175.043 174.900 0.033 0.000 1.055 104 G CA 0.557 45.669 45.100 0.020 0.000 0.851 104 G HN 0.293 nan 8.290 nan 0.000 0.500 105 V N -3.244 116.697 119.914 0.045 0.000 2.864 105 V HA 0.943 5.063 4.120 0.000 0.000 0.314 105 V C -2.244 173.914 176.094 0.106 0.000 1.073 105 V CA -2.971 59.375 62.300 0.076 0.000 0.956 105 V CB 2.209 34.081 31.823 0.081 0.000 1.023 105 V HN 0.057 nan 8.190 nan 0.000 0.435 106 P HA 0.283 nan 4.420 nan 0.000 0.271 106 P C -1.628 175.823 177.300 0.251 0.000 1.216 106 P CA 0.301 63.483 63.100 0.137 0.000 0.776 106 P CB 0.064 31.803 31.700 0.065 0.000 0.881 107 Y N 3.728 124.064 120.300 0.060 0.000 2.331 107 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 107 Y C -1.662 174.268 175.900 0.051 0.000 0.960 107 Y CA -1.471 56.669 58.100 0.067 0.000 1.130 107 Y CB 0.932 39.410 38.460 0.031 0.000 1.164 107 Y HN 0.101 nan 8.280 nan 0.000 0.458 108 L N 9.666 130.772 121.223 -0.196 0.000 2.313 108 L HA 0.492 4.832 4.340 0.000 0.000 0.273 108 L C -2.369 174.193 176.870 -0.513 0.000 1.028 108 L CA -1.716 52.941 54.840 -0.304 0.000 0.871 108 L CB 0.992 43.018 42.059 -0.056 0.000 1.242 108 L HN 0.484 nan 8.230 nan 0.000 0.434 109 P HA 0.189 nan 4.420 nan 0.000 0.278 109 P C 0.122 177.314 177.300 -0.181 0.000 1.238 109 P CA -0.338 62.430 63.100 -0.553 0.000 0.794 109 P CB 1.236 32.632 31.700 -0.506 0.000 0.955 110 G N 1.253 110.016 108.800 -0.061 0.000 2.403 110 G HA2 0.487 4.447 3.960 0.000 0.000 0.259 110 G HA3 0.487 4.447 3.960 0.000 0.000 0.259 110 G C -0.102 174.816 174.900 0.031 0.000 1.244 110 G CA -0.337 44.786 45.100 0.037 0.000 0.849 110 G HN 0.493 nan 8.290 nan 0.000 0.532 111 V N 0.904 120.855 119.914 0.062 0.000 3.102 111 V HA 0.721 4.841 4.120 0.000 0.000 0.312 111 V C 0.247 176.301 176.094 -0.067 0.000 1.135 111 V CA -0.941 61.380 62.300 0.034 0.000 1.022 111 V CB 1.821 33.706 31.823 0.102 0.000 1.056 111 V HN 0.624 nan 8.190 nan 0.000 0.436 112 L N 0.600 121.752 121.223 -0.119 0.000 2.678 112 L HA 0.296 4.636 4.340 0.000 0.000 0.211 112 L C 1.275 178.248 176.870 0.171 0.000 1.043 112 L CA 0.971 55.666 54.840 -0.242 0.000 0.881 112 L CB 0.809 42.496 42.059 -0.620 0.000 1.361 112 L HN 1.009 nan 8.230 nan 0.000 0.484 113 T N -3.239 111.369 114.554 0.089 0.000 2.934 113 T HA 0.322 4.672 4.350 0.000 0.000 0.283 113 T C -2.097 172.689 174.700 0.142 0.000 1.005 113 T CA -1.824 60.378 62.100 0.170 0.000 1.041 113 T CB 1.678 70.587 68.868 0.069 0.000 1.042 113 T HN -0.219 nan 8.240 nan 0.000 0.505 114 P HA -0.054 nan 4.420 nan 0.000 0.218 114 P C 1.534 178.877 177.300 0.072 0.000 1.148 114 P CA 1.084 64.260 63.100 0.128 0.000 0.822 114 P CB -0.165 31.680 31.700 0.242 0.000 0.784 115 T N -0.611 113.982 114.554 0.065 0.000 2.746 115 T HA -0.143 4.207 4.350 0.000 0.000 0.267 115 T C 1.590 176.284 174.700 -0.010 0.000 1.039 115 T CA 1.315 63.436 62.100 0.034 0.000 1.142 115 T CB -0.607 68.283 68.868 0.036 0.000 0.866 115 T HN 0.332 nan 8.240 nan 0.000 0.444 116 E N 0.392 120.582 120.200 -0.018 0.000 2.106 116 E HA -0.066 4.284 4.350 0.000 0.000 0.192 116 E C 2.351 178.897 176.600 -0.090 0.000 0.984 116 E CA 0.708 57.087 56.400 -0.035 0.000 0.806 116 E CB -0.174 29.516 29.700 -0.017 0.000 0.750 116 E HN 0.228 nan 8.360 nan 0.000 0.458 117 V N 1.598 121.407 119.914 -0.175 0.000 2.287 117 V HA -0.287 3.833 4.120 0.000 0.000 0.248 117 V C 2.025 177.907 176.094 -0.352 0.000 1.053 117 V CA 2.012 64.086 62.300 -0.377 0.000 1.027 117 V CB -0.480 30.807 31.823 -0.893 0.000 0.646 117 V HN 0.245 nan 8.190 nan 0.000 0.447 118 E N -0.226 119.821 120.200 -0.255 0.000 2.085 118 E HA -0.242 4.108 4.350 0.000 0.000 0.194 118 E C 2.458 179.014 176.600 -0.074 0.000 0.994 118 E CA 1.330 57.665 56.400 -0.109 0.000 0.801 118 E CB -0.186 29.520 29.700 0.010 0.000 0.743 118 E HN 0.539 nan 8.360 nan 0.000 0.453 119 R N 0.416 120.879 120.500 -0.061 0.000 2.081 119 R HA -0.087 4.253 4.340 0.000 0.000 0.235 119 R C 2.375 178.650 176.300 -0.042 0.000 1.131 119 R CA 1.234 57.313 56.100 -0.034 0.000 0.960 119 R CB -0.321 29.968 30.300 -0.019 0.000 0.856 119 R HN 0.112 nan 8.270 nan 0.000 0.436 120 A N 1.039 123.817 122.820 -0.071 0.000 1.902 120 A HA -0.123 4.197 4.320 0.000 0.000 0.217 120 A C 2.153 179.688 177.584 -0.082 0.000 1.181 120 A CA 1.168 53.160 52.037 -0.075 0.000 0.623 120 A CB -0.528 18.402 19.000 -0.117 0.000 0.818 120 A HN 0.191 nan 8.150 nan 0.000 0.443 121 L N -0.818 120.339 121.223 -0.110 0.000 2.131 121 L HA -0.174 4.166 4.340 0.000 0.000 0.210 121 L C 2.938 179.780 176.870 -0.046 0.000 1.092 121 L CA 0.940 55.725 54.840 -0.091 0.000 0.759 121 L CB -0.371 41.628 42.059 -0.099 0.000 0.903 121 L HN 0.432 nan 8.230 nan 0.000 0.435 122 A N -0.534 122.265 122.820 -0.034 0.000 2.121 122 A HA -0.044 4.276 4.320 0.000 0.000 0.218 122 A C 1.993 179.573 177.584 -0.006 0.000 1.154 122 A CA 0.950 52.978 52.037 -0.014 0.000 0.679 122 A CB -0.416 18.580 19.000 -0.008 0.000 0.795 122 A HN 0.424 nan 8.150 nan 0.000 0.458 123 L N -1.412 119.807 121.223 -0.006 0.000 2.607 123 L HA 0.245 4.585 4.340 0.000 0.000 0.228 123 L C 1.498 178.373 176.870 0.009 0.000 1.123 123 L CA 0.482 55.329 54.840 0.011 0.000 0.890 123 L CB -0.004 42.075 42.059 0.034 0.000 1.103 123 L HN 0.527 nan 8.230 nan 0.000 0.468 124 G N 0.798 109.592 108.800 -0.010 0.000 2.136 124 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 124 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 124 G C -0.017 174.867 174.900 -0.026 0.000 0.989 124 G CA -0.264 44.828 45.100 -0.014 0.000 0.682 124 G HN 0.229 nan 8.290 nan 0.000 0.522 125 L N 1.322 122.518 121.223 -0.045 0.000 2.280 125 L HA 0.607 4.947 4.340 0.000 0.000 0.287 125 L C 1.162 177.954 176.870 -0.130 0.000 1.023 125 L CA 0.037 54.831 54.840 -0.076 0.000 0.819 125 L CB 1.875 43.884 42.059 -0.082 0.000 1.212 125 L HN 0.305 nan 8.230 nan 0.000 0.420 126 S N 0.642 116.258 115.700 -0.140 0.000 2.780 126 S HA 0.428 4.898 4.470 0.000 0.000 0.248 126 S C 0.246 174.705 174.600 -0.235 0.000 1.036 126 S CA -0.189 57.900 58.200 -0.185 0.000 1.061 126 S CB 0.868 63.992 63.200 -0.126 0.000 1.037 126 S HN 0.528 nan 8.310 nan 0.000 0.584 127 A N 1.980 124.673 122.820 -0.212 0.000 2.310 127 A HA 0.795 5.115 4.320 0.000 0.000 0.304 127 A C -0.717 176.736 177.584 -0.218 0.000 1.231 127 A CA -0.602 51.306 52.037 -0.215 0.000 0.799 127 A CB 0.605 19.515 19.000 -0.150 0.000 1.162 127 A HN 0.489 nan 8.150 nan 0.000 0.486 128 L N 1.541 122.611 121.223 -0.255 0.000 2.370 128 L HA 0.542 4.882 4.340 0.000 0.000 0.266 128 L C 0.156 177.057 176.870 0.052 0.000 1.002 128 L CA -0.933 53.816 54.840 -0.151 0.000 0.818 128 L CB 2.250 44.198 42.059 -0.184 0.000 1.325 128 L HN 0.756 nan 8.230 nan 0.000 0.418 129 K N 1.372 121.821 120.400 0.082 0.000 2.326 129 K HA 0.274 4.595 4.320 0.000 0.000 0.275 129 K C -1.329 175.495 176.600 0.373 0.000 1.018 129 K CA -0.213 56.194 56.287 0.200 0.000 0.962 129 K CB 0.750 33.310 32.500 0.101 0.000 0.953 129 K HN 0.433 nan 8.250 nan 0.000 0.475 130 F N 6.268 126.389 119.950 0.284 0.000 2.403 130 F HA 0.447 4.974 4.527 0.000 0.000 0.355 130 F C -1.704 174.250 175.800 0.257 0.000 1.119 130 F CA -0.829 57.319 58.000 0.247 0.000 1.007 130 F CB 0.589 39.685 39.000 0.160 0.000 1.194 130 F HN 0.504 nan 8.300 nan 0.000 0.443 131 F N 8.856 128.583 119.950 -0.371 0.000 2.615 131 F HA 0.620 5.147 4.527 0.000 0.000 0.312 131 F C -2.905 172.738 175.800 -0.261 0.000 1.119 131 F CA -2.220 55.664 58.000 -0.194 0.000 0.979 131 F CB 1.985 40.959 39.000 -0.043 0.000 1.266 131 F HN 0.238 nan 8.300 nan 0.000 0.444 132 P HA 0.312 nan 4.420 nan 0.000 0.287 132 P C -0.370 176.812 177.300 -0.196 0.000 1.294 132 P CA -0.111 62.440 63.100 -0.914 0.000 0.776 132 P CB 1.578 32.715 31.700 -0.937 0.000 0.889 133 A N 4.407 127.247 122.820 0.035 0.000 1.841 133 A HA -0.152 4.168 4.320 0.000 0.000 0.214 133 A C 2.017 179.749 177.584 0.246 0.000 1.195 133 A CA 1.294 53.530 52.037 0.332 0.000 0.611 133 A CB -0.929 18.318 19.000 0.411 0.000 0.835 133 A HN 0.448 nan 8.150 nan 0.000 0.443 134 E N -0.477 119.775 120.200 0.087 0.000 2.072 134 E HA -0.097 4.253 4.350 0.000 0.000 0.191 134 E C -0.167 176.391 176.600 -0.070 0.000 0.985 134 E CA 1.469 57.846 56.400 -0.039 0.000 0.801 134 E CB -1.608 27.996 29.700 -0.161 0.000 0.750 134 E HN 0.455 nan 8.360 nan 0.000 0.452 135 P HA -0.108 nan 4.420 nan 0.000 0.219 135 P C 0.518 177.617 177.300 -0.335 0.000 1.146 135 P CA 0.967 63.922 63.100 -0.242 0.000 0.808 135 P CB -0.134 31.366 31.700 -0.332 0.000 0.779 136 F N -0.262 119.650 119.950 -0.064 0.000 2.819 136 F HA 0.203 4.730 4.527 0.000 0.000 0.294 136 F C 0.660 176.501 175.800 0.068 0.000 1.166 136 F CA -0.226 57.766 58.000 -0.014 0.000 1.374 136 F CB -0.439 38.515 39.000 -0.077 0.000 0.956 136 F HN -0.238 nan 8.300 nan 0.000 0.509 137 Q N -0.199 119.661 119.800 0.101 0.000 2.452 137 Q HA -0.211 4.129 4.340 0.000 0.000 0.318 137 Q C 1.661 177.647 176.000 -0.023 0.000 1.386 137 Q CA 0.673 56.479 55.803 0.005 0.000 0.872 137 Q CB -1.814 26.906 28.738 -0.031 0.000 1.151 137 Q HN 0.704 nan 8.270 nan 0.000 0.417 138 G N -0.029 108.816 108.800 0.074 0.000 2.574 138 G HA2 -0.303 3.658 3.960 0.000 0.000 0.220 138 G HA3 -0.303 3.658 3.960 0.000 0.000 0.220 138 G C 1.337 176.023 174.900 -0.355 0.000 1.173 138 G CA 1.177 46.267 45.100 -0.016 0.000 0.772 138 G HN 0.385 nan 8.290 nan 0.000 0.585 139 V N 0.465 120.098 119.914 -0.468 0.000 2.358 139 V HA -0.142 3.978 4.120 0.000 0.000 0.246 139 V C 2.947 178.793 176.094 -0.413 0.000 1.047 139 V CA 2.216 64.158 62.300 -0.597 0.000 1.035 139 V CB -0.431 30.988 31.823 -0.674 0.000 0.658 139 V HN 0.332 nan 8.190 nan 0.000 0.452 140 R N -0.677 119.617 120.500 -0.344 0.000 2.093 140 R HA -0.045 4.295 4.340 0.000 0.000 0.224 140 R C 2.196 178.297 176.300 -0.331 0.000 1.101 140 R CA 0.977 56.906 56.100 -0.284 0.000 0.979 140 R CB -0.392 29.778 30.300 -0.217 0.000 0.877 140 R HN 0.386 nan 8.270 nan 0.000 0.441 141 V N 1.536 121.197 119.914 -0.422 0.000 2.295 141 V HA -0.220 3.900 4.120 0.000 0.000 0.246 141 V C 2.248 177.773 176.094 -0.950 0.000 1.049 141 V CA 1.656 63.556 62.300 -0.667 0.000 1.024 141 V CB -0.422 30.995 31.823 -0.676 0.000 0.648 141 V HN 0.284 nan 8.190 nan 0.000 0.447 142 L N -0.276 120.419 121.223 -0.879 0.000 2.131 142 L HA -0.181 4.159 4.340 0.000 0.000 0.210 142 L C 2.697 179.368 176.870 -0.332 0.000 1.092 142 L CA 1.670 56.087 54.840 -0.705 0.000 0.759 142 L CB -0.616 41.104 42.059 -0.565 0.000 0.903 142 L HN 0.304 nan 8.230 nan 0.000 0.435 143 R N 0.585 120.913 120.500 -0.286 0.000 2.081 143 R HA -0.165 4.175 4.340 0.000 0.000 0.235 143 R C 2.352 178.591 176.300 -0.102 0.000 1.131 143 R CA 1.477 57.483 56.100 -0.157 0.000 0.960 143 R CB -0.212 29.991 30.300 -0.161 0.000 0.856 143 R HN 0.312 nan 8.270 nan 0.000 0.436 144 A N -0.136 122.596 122.820 -0.148 0.000 1.930 144 A HA -0.138 4.182 4.320 0.000 0.000 0.217 144 A C 1.723 179.391 177.584 0.141 0.000 1.175 144 A CA 0.984 53.001 52.037 -0.033 0.000 0.627 144 A CB -0.621 18.350 19.000 -0.049 0.000 0.815 144 A HN 0.439 nan 8.150 nan 0.000 0.443 145 Y N -0.228 120.042 120.300 -0.051 0.000 2.439 145 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 145 Y C 2.829 178.826 175.900 0.161 0.000 1.130 145 Y CA -0.083 58.084 58.100 0.111 0.000 1.254 145 Y CB -1.223 37.308 38.460 0.119 0.000 1.000 145 Y HN 0.357 nan 8.280 nan 0.000 0.554 146 A N 0.320 123.278 122.820 0.230 0.000 1.933 146 A HA -0.202 4.118 4.320 0.000 0.000 0.218 146 A C 2.122 179.775 177.584 0.116 0.000 1.175 146 A CA 1.807 53.949 52.037 0.176 0.000 0.628 146 A CB -0.462 18.594 19.000 0.094 0.000 0.814 146 A HN 0.517 nan 8.150 nan 0.000 0.444 147 E N -0.312 119.926 120.200 0.064 0.000 2.051 147 E HA -0.083 4.267 4.350 0.000 0.000 0.189 147 E C 2.011 178.589 176.600 -0.037 0.000 0.979 147 E CA 1.457 57.863 56.400 0.010 0.000 0.803 147 E CB -0.347 29.345 29.700 -0.013 0.000 0.761 147 E HN 0.613 nan 8.360 nan 0.000 0.451 148 V N -1.608 118.237 119.914 -0.116 0.000 3.052 148 V HA 0.057 4.177 4.120 0.000 0.000 0.254 148 V C 0.527 176.344 176.094 -0.462 0.000 1.100 148 V CA 0.711 62.803 62.300 -0.347 0.000 1.112 148 V CB -0.245 31.247 31.823 -0.552 0.000 0.738 148 V HN 0.032 nan 8.190 nan 0.000 0.469 149 F N 1.970 121.961 119.950 0.067 0.000 2.542 149 F HA 0.525 5.052 4.527 0.000 0.000 0.323 149 F C -1.685 174.164 175.800 0.083 0.000 1.411 149 F CA -2.682 55.352 58.000 0.058 0.000 1.124 149 F CB 0.901 39.943 39.000 0.069 0.000 1.331 149 F HN 0.063 nan 8.300 nan 0.000 0.560 150 P HA -0.155 nan 4.420 nan 0.000 0.229 150 P C 1.097 178.460 177.300 0.105 0.000 1.160 150 P CA 1.137 64.317 63.100 0.134 0.000 0.777 150 P CB 0.258 32.004 31.700 0.076 0.000 0.814 151 E N 0.322 120.579 120.200 0.095 0.000 2.502 151 E HA 0.026 4.376 4.350 0.000 0.000 0.194 151 E C 0.049 176.643 176.600 -0.010 0.000 1.062 151 E CA 0.226 56.650 56.400 0.039 0.000 0.867 151 E CB -0.332 29.387 29.700 0.031 0.000 0.888 151 E HN 0.055 nan 8.360 nan 0.000 0.510 152 V N 1.781 121.689 119.914 -0.009 0.000 2.483 152 V HA 0.379 4.499 4.120 0.000 0.000 0.295 152 V C 0.198 176.162 176.094 -0.215 0.000 1.035 152 V CA -0.737 61.440 62.300 -0.205 0.000 0.896 152 V CB 1.516 33.110 31.823 -0.381 0.000 0.986 152 V HN 0.082 nan 8.190 nan 0.000 0.447 153 R N 3.192 123.515 120.500 -0.296 0.000 2.532 153 R HA 0.671 5.011 4.340 0.000 0.000 0.295 153 R C -1.496 174.615 176.300 -0.315 0.000 0.968 153 R CA -0.374 55.630 56.100 -0.161 0.000 0.916 153 R CB 1.722 31.975 30.300 -0.077 0.000 1.124 153 R HN 0.520 nan 8.270 nan 0.000 0.463 154 F N 1.587 121.575 119.950 0.064 0.000 2.522 154 F HA 0.427 4.954 4.527 0.000 0.000 0.324 154 F C -0.005 175.848 175.800 0.088 0.000 1.077 154 F CA -0.832 57.223 58.000 0.093 0.000 0.944 154 F CB 1.569 40.642 39.000 0.122 0.000 1.175 154 F HN 0.195 nan 8.300 nan 0.000 0.468 155 L N 5.863 127.268 121.223 0.304 0.000 2.387 155 L HA 0.429 4.769 4.340 0.000 0.000 0.259 155 L C -2.421 174.609 176.870 0.266 0.000 1.050 155 L CA -2.105 52.861 54.840 0.210 0.000 0.922 155 L CB 1.018 43.153 42.059 0.126 0.000 1.280 155 L HN 0.260 nan 8.230 nan 0.000 0.449 156 P HA 0.150 nan 4.420 nan 0.000 0.268 156 P C -0.884 176.531 177.300 0.191 0.000 1.204 156 P CA 0.122 63.391 63.100 0.281 0.000 0.768 156 P CB 1.266 33.057 31.700 0.152 0.000 0.842 157 T N 0.884 115.609 114.554 0.284 0.000 2.956 157 T HA 0.673 5.023 4.350 0.000 0.000 0.312 157 T C -0.434 174.495 174.700 0.381 0.000 1.151 157 T CA -0.259 62.017 62.100 0.294 0.000 1.024 157 T CB 1.788 70.829 68.868 0.288 0.000 1.140 157 T HN 0.667 nan 8.240 nan 0.000 0.473 158 G N 0.423 109.407 108.800 0.308 0.000 2.881 158 G HA2 0.437 4.397 3.960 0.000 0.000 0.597 158 G HA3 0.437 4.397 3.960 0.000 0.000 0.597 158 G C 0.682 175.648 174.900 0.109 0.000 1.188 158 G CA 0.138 45.376 45.100 0.231 0.000 1.218 158 G HN 1.760 nan 8.290 nan 0.000 0.544 159 G N 0.367 109.239 108.800 0.121 0.000 2.155 159 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 159 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 159 G C 0.687 175.624 174.900 0.060 0.000 0.983 159 G CA 0.581 45.728 45.100 0.078 0.000 0.676 159 G HN 1.507 nan 8.290 nan 0.000 0.528 160 I N 0.257 120.846 120.570 0.032 0.000 2.588 160 I HA 0.372 4.542 4.170 0.000 0.000 0.283 160 I C 0.766 176.677 176.117 -0.343 0.000 1.119 160 I CA 0.429 61.654 61.300 -0.125 0.000 1.419 160 I CB 0.882 38.718 38.000 -0.273 0.000 1.394 160 I HN 0.073 nan 8.210 nan 0.000 0.562 161 K N 3.947 124.112 120.400 -0.392 0.000 2.495 161 K HA 0.301 4.621 4.320 0.000 0.000 0.268 161 K C 0.296 176.464 176.600 -0.721 0.000 1.008 161 K CA -0.847 55.057 56.287 -0.637 0.000 0.882 161 K CB 1.791 34.146 32.500 -0.241 0.000 1.443 161 K HN 0.399 nan 8.250 nan 0.000 0.447 162 E N 1.532 121.387 120.200 -0.575 0.000 2.114 162 E HA -0.302 4.048 4.350 0.000 0.000 0.199 162 E C 1.491 177.948 176.600 -0.239 0.000 1.008 162 E CA 2.231 58.465 56.400 -0.277 0.000 0.810 162 E CB 0.097 29.757 29.700 -0.066 0.000 0.739 162 E HN 0.625 nan 8.360 nan 0.000 0.456 163 E N 0.021 120.030 120.200 -0.319 0.000 2.160 163 E HA -0.243 4.107 4.350 0.000 0.000 0.195 163 E C 1.605 178.005 176.600 -0.334 0.000 0.991 163 E CA 1.423 57.613 56.400 -0.350 0.000 0.810 163 E CB -0.289 29.156 29.700 -0.424 0.000 0.742 163 E HN 0.443 nan 8.360 nan 0.000 0.466 164 H N 0.381 119.400 119.070 -0.085 0.000 2.535 164 H HA 0.128 4.684 4.556 0.000 0.000 0.273 164 H C 2.175 177.562 175.328 0.098 0.000 0.983 164 H CA 0.693 56.756 56.048 0.024 0.000 1.238 164 H CB 0.080 29.907 29.762 0.109 0.000 1.412 164 H HN 0.232 nan 8.280 nan 0.000 0.562 165 L N 0.687 121.959 121.223 0.080 0.000 2.046 165 L HA -0.107 4.233 4.340 0.000 0.000 0.208 165 L C -0.349 176.587 176.870 0.110 0.000 1.077 165 L CA 1.106 56.020 54.840 0.124 0.000 0.747 165 L CB -1.536 40.549 42.059 0.045 0.000 0.896 165 L HN 0.204 nan 8.230 nan 0.000 0.432 166 P HA -0.197 nan 4.420 nan 0.000 0.215 166 P C 1.247 178.528 177.300 -0.031 0.000 1.157 166 P CA 1.660 64.714 63.100 -0.076 0.000 0.874 166 P CB -0.082 31.484 31.700 -0.223 0.000 0.790 167 H N -3.252 115.820 119.070 0.004 0.000 2.423 167 H HA -0.101 4.455 4.556 0.000 0.000 0.297 167 H C 1.687 176.930 175.328 -0.141 0.000 1.075 167 H CA 0.808 56.800 56.048 -0.093 0.000 1.342 167 H CB -0.453 29.211 29.762 -0.163 0.000 1.395 167 H HN 0.223 nan 8.280 nan 0.000 0.530 168 Y N 0.106 120.466 120.300 0.099 0.000 2.373 168 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 168 Y C 2.616 178.545 175.900 0.048 0.000 1.129 168 Y CA 0.501 58.632 58.100 0.052 0.000 1.226 168 Y CB -0.091 38.396 38.460 0.046 0.000 1.000 168 Y HN 0.238 nan 8.280 nan 0.000 0.549 169 A N 0.212 123.143 122.820 0.184 0.000 1.940 169 A HA -0.203 4.117 4.320 0.000 0.000 0.219 169 A C 2.330 179.968 177.584 0.091 0.000 1.176 169 A CA 1.869 53.980 52.037 0.123 0.000 0.631 169 A CB -1.037 18.014 19.000 0.085 0.000 0.814 169 A HN 0.395 nan 8.150 nan 0.000 0.446 170 A N -0.896 121.968 122.820 0.074 0.000 2.169 170 A HA 0.377 4.697 4.320 0.000 0.000 0.212 170 A C 0.913 178.522 177.584 0.042 0.000 1.153 170 A CA -0.122 51.944 52.037 0.049 0.000 0.756 170 A CB -0.386 18.636 19.000 0.037 0.000 0.813 170 A HN 0.437 nan 8.150 nan 0.000 0.471 171 L N 0.872 122.128 121.223 0.055 0.000 2.455 171 L HA 0.130 4.470 4.340 0.000 0.000 0.272 171 L C -1.135 175.777 176.870 0.071 0.000 1.174 171 L CA -1.183 53.688 54.840 0.053 0.000 0.869 171 L CB 0.652 42.754 42.059 0.072 0.000 1.130 171 L HN 0.175 nan 8.230 nan 0.000 0.474 172 P HA 0.001 nan 4.420 nan 0.000 0.255 172 P C 0.031 177.385 177.300 0.090 0.000 1.248 172 P CA 0.413 63.553 63.100 0.068 0.000 0.807 172 P CB 0.182 31.915 31.700 0.055 0.000 1.150 173 N N -0.147 118.628 118.700 0.124 0.000 2.351 173 N HA 0.095 4.835 4.740 0.000 0.000 0.254 173 N C -0.281 175.353 175.510 0.206 0.000 1.241 173 N CA -0.274 52.880 53.050 0.174 0.000 0.883 173 N CB -0.408 38.235 38.487 0.260 0.000 1.202 173 N HN 0.112 nan 8.380 nan 0.000 0.512 174 L N 1.047 122.365 121.223 0.158 0.000 2.276 174 L HA 0.273 4.613 4.340 0.000 0.000 0.286 174 L C 1.219 178.151 176.870 0.103 0.000 1.061 174 L CA -0.652 54.283 54.840 0.159 0.000 0.807 174 L CB 1.769 43.917 42.059 0.148 0.000 1.177 174 L HN 0.051 nan 8.230 nan 0.000 0.429 175 L N 4.087 125.364 121.223 0.089 0.000 2.068 175 L HA 0.318 4.658 4.340 0.000 0.000 0.204 175 L C 0.587 177.479 176.870 0.037 0.000 1.076 175 L CA 1.378 56.239 54.840 0.035 0.000 0.753 175 L CB 0.023 42.081 42.059 -0.002 0.000 0.910 175 L HN 0.756 nan 8.230 nan 0.000 0.439 176 A N -2.327 120.529 122.820 0.061 0.000 2.544 176 A HA 0.584 4.904 4.320 0.000 0.000 0.291 176 A C -1.647 175.980 177.584 0.072 0.000 1.055 176 A CA -0.368 51.704 52.037 0.059 0.000 0.651 176 A CB 0.553 19.575 19.000 0.037 0.000 1.296 176 A HN -0.196 nan 8.150 nan 0.000 0.431 177 V N 0.864 120.824 119.914 0.077 0.000 2.417 177 V HA 0.694 4.814 4.120 0.000 0.000 0.291 177 V C 0.753 176.947 176.094 0.167 0.000 1.024 177 V CA 0.307 62.642 62.300 0.058 0.000 0.861 177 V CB 1.514 33.351 31.823 0.022 0.000 0.985 177 V HN 1.450 nan 8.190 nan 0.000 0.436 178 G N 2.370 111.276 108.800 0.176 0.000 2.432 178 G HA2 0.842 4.802 3.960 0.000 0.000 0.331 178 G HA3 0.842 4.802 3.960 0.000 0.000 0.331 178 G C -0.249 174.863 174.900 0.353 0.000 1.170 178 G CA -0.203 45.027 45.100 0.216 0.000 0.943 178 G HN 1.252 nan 8.290 nan 0.000 0.483 179 G N -0.915 108.064 108.800 0.299 0.000 2.316 179 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 179 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 179 G C 0.538 175.549 174.900 0.186 0.000 1.399 179 G CA 0.622 45.949 45.100 0.379 0.000 0.833 179 G HN 1.371 nan 8.290 nan 0.000 0.565 180 S N -1.408 114.428 115.700 0.227 0.000 2.528 180 S HA -0.004 4.466 4.470 0.000 0.000 0.219 180 S C 1.840 176.500 174.600 0.100 0.000 0.985 180 S CA 1.199 59.461 58.200 0.104 0.000 0.914 180 S CB -0.548 62.718 63.200 0.111 0.000 0.776 180 S HN 1.340 nan 8.310 nan 0.000 0.526 181 W N 2.350 123.675 121.300 0.043 0.000 2.350 181 W HA 0.011 4.671 4.660 0.000 0.000 0.289 181 W C 1.253 177.789 176.519 0.029 0.000 1.215 181 W CA 0.566 57.934 57.345 0.038 0.000 1.236 181 W CB -0.607 28.880 29.460 0.044 0.000 1.130 181 W HN 0.199 nan 8.180 nan 0.000 0.541 182 L N 0.842 121.498 121.223 -0.945 0.000 2.191 182 L HA -0.135 4.205 4.340 0.000 0.000 0.212 182 L C 1.984 178.650 176.870 -0.340 0.000 1.103 182 L CA 0.989 55.325 54.840 -0.840 0.000 0.769 182 L CB -0.477 41.039 42.059 -0.906 0.000 0.908 182 L HN 0.177 nan 8.230 nan 0.000 0.438 183 L N -1.023 120.073 121.223 -0.211 0.000 2.857 183 L HA 0.153 4.493 4.340 0.000 0.000 0.249 183 L C 0.085 176.925 176.870 -0.049 0.000 1.172 183 L CA -0.336 54.437 54.840 -0.111 0.000 0.980 183 L CB 0.136 42.141 42.059 -0.089 0.000 1.299 183 L HN 0.129 nan 8.230 nan 0.000 0.535 184 Q N 1.847 121.631 119.800 -0.027 0.000 2.295 184 Q HA 0.559 4.899 4.340 0.000 0.000 0.259 184 Q C 0.636 176.638 176.000 0.004 0.000 0.976 184 Q CA 0.389 56.199 55.803 0.011 0.000 0.923 184 Q CB 1.453 30.222 28.738 0.052 0.000 1.185 184 Q HN 0.374 nan 8.270 nan 0.000 0.410 185 G N 2.944 111.746 108.800 0.003 0.000 2.422 185 G HA2 -0.168 3.792 3.960 0.000 0.000 0.607 185 G HA3 -0.168 3.792 3.960 0.000 0.000 0.607 185 G C -0.522 174.375 174.900 -0.006 0.000 1.270 185 G CA -0.494 44.607 45.100 0.002 0.000 0.992 185 G HN 0.706 nan 8.290 nan 0.000 0.499 186 N N -0.539 118.158 118.700 -0.005 0.000 2.322 186 N HA 0.469 5.209 4.740 0.000 0.000 0.270 186 N C 1.802 177.304 175.510 -0.013 0.000 1.286 186 N CA -0.113 52.933 53.050 -0.008 0.000 0.948 186 N CB 0.134 38.618 38.487 -0.004 0.000 1.164 186 N HN 0.584 nan 8.380 nan 0.000 0.551 187 L N -1.600 119.616 121.223 -0.013 0.000 2.131 187 L HA -0.080 4.260 4.340 0.000 0.000 0.210 187 L C 2.076 178.937 176.870 -0.015 0.000 1.092 187 L CA 1.404 56.234 54.840 -0.017 0.000 0.759 187 L CB -0.467 41.584 42.059 -0.014 0.000 0.903 187 L HN 0.598 nan 8.230 nan 0.000 0.435 188 E N 0.340 120.534 120.200 -0.010 0.000 2.106 188 E HA -0.143 4.207 4.350 0.000 0.000 0.192 188 E C 2.183 178.779 176.600 -0.007 0.000 0.984 188 E CA 1.257 57.653 56.400 -0.007 0.000 0.806 188 E CB -0.081 29.617 29.700 -0.003 0.000 0.750 188 E HN 0.384 nan 8.360 nan 0.000 0.458 189 A N -0.131 122.685 122.820 -0.007 0.000 1.898 189 A HA -0.137 4.183 4.320 0.000 0.000 0.216 189 A C 2.438 180.010 177.584 -0.019 0.000 1.181 189 A CA 1.486 53.520 52.037 -0.005 0.000 0.620 189 A CB -0.709 18.290 19.000 -0.001 0.000 0.819 189 A HN 0.169 nan 8.150 nan 0.000 0.442 190 V N 0.147 120.041 119.914 -0.033 0.000 2.287 190 V HA -0.307 3.813 4.120 0.000 0.000 0.248 190 V C 2.636 178.698 176.094 -0.052 0.000 1.053 190 V CA 2.301 64.566 62.300 -0.059 0.000 1.027 190 V CB -0.857 30.929 31.823 -0.061 0.000 0.646 190 V HN 0.526 nan 8.190 nan 0.000 0.447 191 R N -0.036 120.445 120.500 -0.032 0.000 2.096 191 R HA -0.226 4.114 4.340 0.000 0.000 0.240 191 R C 2.429 178.722 176.300 -0.013 0.000 1.139 191 R CA 1.778 57.865 56.100 -0.022 0.000 0.952 191 R CB -0.697 29.596 30.300 -0.013 0.000 0.854 191 R HN 0.559 nan 8.270 nan 0.000 0.436 192 A N 1.245 124.061 122.820 -0.006 0.000 1.902 192 A HA -0.177 4.143 4.320 0.000 0.000 0.217 192 A C 1.955 179.550 177.584 0.018 0.000 1.181 192 A CA 1.409 53.452 52.037 0.009 0.000 0.623 192 A CB -0.239 18.770 19.000 0.014 0.000 0.818 192 A HN 0.227 nan 8.150 nan 0.000 0.443 193 K N -0.509 119.893 120.400 0.004 0.000 2.097 193 K HA -0.020 4.300 4.320 0.000 0.000 0.205 193 K C 1.838 178.438 176.600 0.000 0.000 1.050 193 K CA 1.229 57.526 56.287 0.018 0.000 0.938 193 K CB -0.236 32.237 32.500 -0.046 0.000 0.718 193 K HN 0.307 nan 8.250 nan 0.000 0.442 194 V N 1.259 121.145 119.914 -0.047 0.000 2.307 194 V HA -0.219 3.901 4.120 0.000 0.000 0.245 194 V C 2.171 178.272 176.094 0.012 0.000 1.045 194 V CA 1.601 63.876 62.300 -0.043 0.000 1.024 194 V CB -0.422 31.364 31.823 -0.062 0.000 0.651 194 V HN 0.254 nan 8.190 nan 0.000 0.449 195 R N 0.181 120.690 120.500 0.014 0.000 2.091 195 R HA -0.146 4.194 4.340 0.000 0.000 0.238 195 R C 2.440 178.768 176.300 0.047 0.000 1.136 195 R CA 1.539 57.655 56.100 0.026 0.000 0.959 195 R CB -0.642 29.669 30.300 0.019 0.000 0.856 195 R HN 0.542 nan 8.270 nan 0.000 0.437 196 A N 1.248 124.104 122.820 0.061 0.000 1.877 196 A HA -0.141 4.179 4.320 0.000 0.000 0.216 196 A C 2.394 180.046 177.584 0.113 0.000 1.186 196 A CA 1.750 53.835 52.037 0.081 0.000 0.620 196 A CB -0.777 18.279 19.000 0.094 0.000 0.822 196 A HN 0.408 nan 8.150 nan 0.000 0.443 197 A N -0.206 122.712 122.820 0.164 0.000 1.883 197 A HA -0.196 4.124 4.320 0.000 0.000 0.217 197 A C 2.125 179.798 177.584 0.150 0.000 1.186 197 A CA 1.888 54.063 52.037 0.230 0.000 0.624 197 A CB -0.489 18.716 19.000 0.343 0.000 0.822 197 A HN 0.545 nan 8.150 nan 0.000 0.444 198 K N -0.444 120.017 120.400 0.102 0.000 2.063 198 K HA -0.114 4.206 4.320 0.000 0.000 0.208 198 K C 2.309 178.948 176.600 0.063 0.000 1.048 198 K CA 1.197 57.528 56.287 0.073 0.000 0.928 198 K CB -0.347 32.182 32.500 0.049 0.000 0.713 198 K HN 0.461 nan 8.250 nan 0.000 0.442 199 A N 1.326 124.181 122.820 0.058 0.000 1.930 199 A HA -0.104 4.216 4.320 0.000 0.000 0.217 199 A C 2.072 179.683 177.584 0.046 0.000 1.175 199 A CA 1.177 53.241 52.037 0.045 0.000 0.627 199 A CB -0.494 18.529 19.000 0.037 0.000 0.815 199 A HN 0.164 nan 8.150 nan 0.000 0.443 200 L N -0.897 120.361 121.223 0.058 0.000 2.313 200 L HA 0.010 4.351 4.340 0.000 0.000 0.214 200 L C 1.970 178.875 176.870 0.058 0.000 1.119 200 L CA 0.462 55.331 54.840 0.048 0.000 0.809 200 L CB -0.220 41.868 42.059 0.049 0.000 0.933 200 L HN 0.337 nan 8.230 nan 0.000 0.449 201 L N -0.766 120.504 121.223 0.079 0.000 2.558 201 L HA 0.116 4.456 4.340 0.000 0.000 0.225 201 L C 1.545 178.455 176.870 0.068 0.000 1.128 201 L CA -0.228 54.665 54.840 0.088 0.000 0.868 201 L CB -0.323 41.800 42.059 0.106 0.000 1.006 201 L HN 0.236 nan 8.230 nan 0.000 0.454 202 S N 0.000 115.732 115.700 0.053 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.225 58.200 0.042 0.000 1.107 202 S CB 0.000 63.222 63.200 0.036 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517