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 2w1j_1_B DATA FIRST_RESID 19 DATA SEQUENCE NQQIADFDKE KATLDEADID ERMKLAQAFN DSLNNVVSGD PWSEEMKKKG DATA SEQUENCE RAEYARMLEI HERMGHVEIP VIDVDLPVYA GTAEEVLQQG AGHLEGTSLP DATA SEQUENCE IGGNSTHAVI TAHTGLPTAK MFTDLTKLKV GDKFYVHNIK EVMAYQVDQV DATA SEQUENCE KVIEPTNFDD LLIVPGHDYV TLLTCTPYMI NTHRLLVRGH RIPYV 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.487 175.510 -0.038 0.000 1.280 19 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 19 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 20 Q N 0.653 120.442 119.800 -0.018 0.000 2.124 20 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 20 Q C 1.093 177.091 176.000 -0.004 0.000 0.977 20 Q CA 1.531 57.329 55.803 -0.009 0.000 0.850 20 Q CB 0.010 28.748 28.738 -0.001 0.000 0.901 20 Q HN 0.307 nan 8.270 nan 0.000 0.429 21 Q N 0.022 119.818 119.800 -0.006 0.000 2.119 21 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 21 Q C 1.937 177.922 176.000 -0.025 0.000 0.972 21 Q CA 1.003 56.813 55.803 0.010 0.000 0.847 21 Q CB -0.008 28.743 28.738 0.022 0.000 0.903 21 Q HN 0.308 nan 8.270 nan 0.000 0.433 22 I N 0.296 120.790 120.570 -0.126 0.000 2.163 22 I HA -0.174 3.996 4.170 -0.001 0.000 0.240 22 I C 2.114 178.148 176.117 -0.138 0.000 1.081 22 I CA 1.444 62.561 61.300 -0.304 0.000 1.353 22 I CB -1.643 36.100 38.000 -0.430 0.000 1.054 22 I HN 0.155 nan 8.210 nan 0.000 0.407 23 A N 0.699 123.478 122.820 -0.068 0.000 1.933 23 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 23 A C 1.973 179.578 177.584 0.036 0.000 1.175 23 A CA 1.944 53.975 52.037 -0.009 0.000 0.628 23 A CB -0.604 18.391 19.000 -0.007 0.000 0.814 23 A HN 0.376 nan 8.150 nan 0.000 0.444 24 D N -1.086 119.345 120.400 0.051 0.000 2.097 24 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 24 D C 1.626 177.996 176.300 0.118 0.000 0.989 24 D CA 1.201 55.252 54.000 0.085 0.000 0.827 24 D CB -0.518 40.341 40.800 0.098 0.000 0.966 24 D HN 0.472 nan 8.370 nan 0.000 0.456 25 F N 1.982 121.940 119.950 0.014 0.000 2.069 25 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 25 F C 1.816 177.648 175.800 0.054 0.000 1.113 25 F CA 1.628 59.649 58.000 0.034 0.000 1.214 25 F CB 0.005 39.031 39.000 0.043 0.000 0.978 25 F HN -0.183 nan 8.300 nan 0.000 0.474 26 D N 0.197 120.734 120.400 0.228 0.000 2.144 26 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 26 D C 2.177 178.488 176.300 0.019 0.000 0.984 26 D CA 1.243 55.340 54.000 0.161 0.000 0.834 26 D CB -0.453 40.474 40.800 0.213 0.000 0.955 26 D HN 0.347 nan 8.370 nan 0.000 0.465 27 K N 0.719 121.127 120.400 0.013 0.000 2.026 27 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 27 K C 1.837 178.408 176.600 -0.048 0.000 1.048 27 K CA 1.074 57.357 56.287 -0.006 0.000 0.929 27 K CB 0.220 32.726 32.500 0.011 0.000 0.713 27 K HN -0.056 nan 8.250 nan 0.000 0.439 28 E N 0.879 121.027 120.200 -0.086 0.000 2.072 28 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 28 E C 1.942 178.423 176.600 -0.198 0.000 0.985 28 E CA 1.000 57.320 56.400 -0.133 0.000 0.801 28 E CB -0.106 29.494 29.700 -0.167 0.000 0.750 28 E HN 0.367 nan 8.360 nan 0.000 0.452 29 K N 1.081 121.299 120.400 -0.303 0.000 2.074 29 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 29 K C 2.016 178.536 176.600 -0.134 0.000 1.048 29 K CA 1.511 57.622 56.287 -0.294 0.000 0.926 29 K CB -0.133 32.144 32.500 -0.371 0.000 0.713 29 K HN 0.046 nan 8.250 nan 0.000 0.444 30 A N 0.550 123.321 122.820 -0.082 0.000 2.121 30 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 30 A C 2.001 179.560 177.584 -0.042 0.000 1.154 30 A CA 1.844 53.857 52.037 -0.039 0.000 0.679 30 A CB -0.694 18.298 19.000 -0.014 0.000 0.795 30 A HN 0.676 nan 8.150 nan 0.000 0.458 31 T N -2.508 112.012 114.554 -0.057 0.000 3.065 31 T HA 0.326 4.675 4.350 -0.001 0.000 0.252 31 T C 0.607 175.275 174.700 -0.052 0.000 1.099 31 T CA -0.274 61.798 62.100 -0.046 0.000 1.063 31 T CB -0.531 68.311 68.868 -0.043 0.000 0.948 31 T HN 0.222 nan 8.240 nan 0.000 0.506 32 L N 2.948 124.129 121.223 -0.070 0.000 2.540 32 L HA 0.182 4.522 4.340 -0.001 0.000 0.276 32 L C 0.073 176.915 176.870 -0.046 0.000 1.212 32 L CA -0.287 54.513 54.840 -0.067 0.000 0.893 32 L CB 0.063 42.071 42.059 -0.086 0.000 1.138 32 L HN 0.208 nan 8.230 nan 0.000 0.491 33 D N 2.356 122.733 120.400 -0.038 0.000 2.382 33 D HA -0.022 4.617 4.640 -0.001 0.000 0.240 33 D C 1.121 177.406 176.300 -0.026 0.000 1.146 33 D CA -0.235 53.748 54.000 -0.028 0.000 0.897 33 D CB 0.827 41.613 40.800 -0.024 0.000 1.197 33 D HN 0.415 nan 8.370 nan 0.000 0.432 34 E N 1.156 121.344 120.200 -0.020 0.000 2.110 34 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 34 E C 1.828 178.419 176.600 -0.014 0.000 0.988 34 E CA 1.002 57.392 56.400 -0.016 0.000 0.804 34 E CB -0.278 29.415 29.700 -0.013 0.000 0.745 34 E HN 0.526 nan 8.360 nan 0.000 0.458 35 A N 1.566 124.378 122.820 -0.014 0.000 1.933 35 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 35 A C 2.047 179.623 177.584 -0.013 0.000 1.175 35 A CA 1.776 53.807 52.037 -0.011 0.000 0.628 35 A CB -0.390 18.604 19.000 -0.010 0.000 0.814 35 A HN 0.155 nan 8.150 nan 0.000 0.444 36 D N 0.286 120.675 120.400 -0.019 0.000 2.084 36 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 36 D C 1.822 178.108 176.300 -0.024 0.000 0.990 36 D CA 1.441 55.427 54.000 -0.024 0.000 0.826 36 D CB -0.295 40.484 40.800 -0.035 0.000 0.971 36 D HN 0.457 nan 8.370 nan 0.000 0.453 37 I N 0.826 121.381 120.570 -0.025 0.000 2.163 37 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 37 I C 1.953 178.065 176.117 -0.009 0.000 1.085 37 I CA 1.315 62.603 61.300 -0.019 0.000 1.347 37 I CB -0.271 37.719 38.000 -0.018 0.000 1.044 37 I HN -0.017 nan 8.210 nan 0.000 0.408 38 D N 0.371 120.767 120.400 -0.007 0.000 2.117 38 D HA -0.220 4.420 4.640 -0.001 0.000 0.197 38 D C 2.052 178.353 176.300 0.002 0.000 0.987 38 D CA 1.238 55.238 54.000 -0.001 0.000 0.829 38 D CB -0.214 40.585 40.800 -0.001 0.000 0.961 38 D HN 0.304 nan 8.370 nan 0.000 0.460 39 E N 1.005 121.204 120.200 -0.002 0.000 2.072 39 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 39 E C 2.021 178.623 176.600 0.002 0.000 0.985 39 E CA 1.025 57.426 56.400 0.001 0.000 0.801 39 E CB 0.017 29.715 29.700 -0.003 0.000 0.750 39 E HN 0.128 nan 8.360 nan 0.000 0.452 40 R N -0.615 119.882 120.500 -0.005 0.000 2.091 40 R HA -0.082 4.258 4.340 -0.001 0.000 0.238 40 R C 2.305 178.607 176.300 0.002 0.000 1.136 40 R CA 1.777 57.873 56.100 -0.008 0.000 0.959 40 R CB -0.252 30.037 30.300 -0.019 0.000 0.856 40 R HN 0.285 nan 8.270 nan 0.000 0.437 41 M N 0.782 120.387 119.600 0.007 0.000 2.254 41 M HA -0.109 4.370 4.480 -0.001 0.000 0.265 41 M C 2.121 178.438 176.300 0.028 0.000 1.066 41 M CA 1.365 56.675 55.300 0.017 0.000 1.123 41 M CB -0.705 31.905 32.600 0.017 0.000 1.388 41 M HN 0.092 nan 8.290 nan 0.000 0.425 42 K N 0.983 121.397 120.400 0.024 0.000 2.032 42 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 42 K C 1.937 178.565 176.600 0.046 0.000 1.048 42 K CA 1.339 57.645 56.287 0.031 0.000 0.927 42 K CB -0.177 32.337 32.500 0.023 0.000 0.712 42 K HN 0.293 nan 8.250 nan 0.000 0.441 43 L N 0.466 121.715 121.223 0.043 0.000 2.056 43 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 43 L C 2.720 179.647 176.870 0.095 0.000 1.078 43 L CA 1.194 56.072 54.840 0.063 0.000 0.749 43 L CB -0.514 41.569 42.059 0.041 0.000 0.901 43 L HN 0.301 nan 8.230 nan 0.000 0.433 44 A N -0.510 122.346 122.820 0.060 0.000 1.898 44 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 44 A C 2.212 179.879 177.584 0.138 0.000 1.181 44 A CA 1.686 53.763 52.037 0.066 0.000 0.620 44 A CB -0.454 18.551 19.000 0.009 0.000 0.819 44 A HN 0.374 nan 8.150 nan 0.000 0.442 45 Q N -0.098 119.762 119.800 0.101 0.000 2.079 45 Q HA -0.002 4.337 4.340 -0.001 0.000 0.200 45 Q C 2.047 178.115 176.000 0.113 0.000 0.974 45 Q CA 2.044 57.906 55.803 0.099 0.000 0.840 45 Q CB -0.599 28.177 28.738 0.063 0.000 0.898 45 Q HN 0.547 nan 8.270 nan 0.000 0.430 46 A N -0.391 122.495 122.820 0.110 0.000 1.902 46 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 46 A C 2.002 179.660 177.584 0.123 0.000 1.181 46 A CA 1.403 53.497 52.037 0.096 0.000 0.623 46 A CB -1.025 18.024 19.000 0.083 0.000 0.818 46 A HN 0.566 nan 8.150 nan 0.000 0.443 47 F N 1.386 121.356 119.950 0.033 0.000 2.095 47 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 47 F C 2.039 177.863 175.800 0.040 0.000 1.104 47 F CA 2.195 60.219 58.000 0.041 0.000 1.232 47 F CB -0.245 38.790 39.000 0.058 0.000 0.987 47 F HN 0.213 nan 8.300 nan 0.000 0.475 48 N N 0.631 119.512 118.700 0.301 0.000 2.166 48 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 48 N C 1.331 176.870 175.510 0.049 0.000 1.019 48 N CA 1.581 54.741 53.050 0.183 0.000 0.856 48 N CB -0.642 37.960 38.487 0.192 0.000 0.993 48 N HN 0.326 nan 8.380 nan 0.000 0.426 49 D N -0.711 119.715 120.400 0.043 0.000 2.310 49 D HA -0.034 4.605 4.640 -0.001 0.000 0.212 49 D C 1.160 177.443 176.300 -0.029 0.000 0.965 49 D CA 0.695 54.703 54.000 0.013 0.000 0.879 49 D CB -0.154 40.659 40.800 0.023 0.000 0.921 49 D HN 0.324 nan 8.370 nan 0.000 0.510 50 S N -0.343 115.310 115.700 -0.080 0.000 2.593 50 S HA 0.142 4.611 4.470 -0.001 0.000 0.236 50 S C 0.498 174.972 174.600 -0.209 0.000 0.991 50 S CA -0.651 57.475 58.200 -0.124 0.000 0.963 50 S CB -0.054 63.073 63.200 -0.120 0.000 0.865 50 S HN 0.033 nan 8.310 nan 0.000 0.488 51 L N 3.512 124.604 121.223 -0.219 0.000 2.513 51 L HA 0.317 4.656 4.340 -0.001 0.000 0.272 51 L C 0.058 176.832 176.870 -0.160 0.000 1.187 51 L CA 0.314 54.995 54.840 -0.265 0.000 0.895 51 L CB 0.099 42.072 42.059 -0.142 0.000 1.147 51 L HN 0.207 nan 8.230 nan 0.000 0.483 52 N N 5.004 123.598 118.700 -0.176 0.000 2.439 52 N HA 0.007 4.747 4.740 -0.001 0.000 0.243 52 N C -0.437 175.020 175.510 -0.089 0.000 1.088 52 N CA 0.182 53.166 53.050 -0.108 0.000 0.940 52 N CB -0.048 38.376 38.487 -0.105 0.000 1.180 52 N HN 0.743 nan 8.380 nan 0.000 0.505 53 N N 3.869 122.537 118.700 -0.053 0.000 3.050 53 N HA 0.089 4.828 4.740 -0.001 0.000 0.289 53 N C -1.280 174.208 175.510 -0.037 0.000 1.209 53 N CA -0.194 52.834 53.050 -0.037 0.000 1.154 53 N CB 0.305 38.792 38.487 -0.000 0.000 1.444 53 N HN 0.102 nan 8.380 nan 0.000 0.529 54 V N 2.722 122.597 119.914 -0.065 0.000 2.525 54 V HA 0.218 4.337 4.120 -0.001 0.000 0.299 54 V C 0.252 176.264 176.094 -0.136 0.000 1.034 54 V CA -0.874 61.389 62.300 -0.062 0.000 0.863 54 V CB 1.861 33.659 31.823 -0.041 0.000 0.999 54 V HN 0.060 nan 8.190 nan 0.000 0.423 55 V N 4.820 124.610 119.914 -0.206 0.000 2.529 55 V HA 0.046 4.165 4.120 -0.001 0.000 0.292 55 V C 1.720 177.554 176.094 -0.432 0.000 1.028 55 V CA 0.976 63.012 62.300 -0.441 0.000 1.074 55 V CB 1.377 32.680 31.823 -0.866 0.000 0.958 55 V HN 1.176 nan 8.190 nan 0.000 0.481 56 S N 3.642 119.130 115.700 -0.352 0.000 2.370 56 S HA 0.085 4.554 4.470 -0.001 0.000 0.226 56 S C 0.893 175.363 174.600 -0.217 0.000 1.033 56 S CA 0.686 58.744 58.200 -0.236 0.000 1.011 56 S CB -0.187 62.894 63.200 -0.198 0.000 0.852 56 S HN 1.591 nan 8.310 nan 0.000 0.457 57 G N 0.144 108.739 108.800 -0.343 0.000 2.320 57 G HA2 0.339 4.299 3.960 -0.001 0.000 0.297 57 G HA3 0.339 4.299 3.960 -0.001 0.000 0.297 57 G C -2.282 172.563 174.900 -0.091 0.000 1.344 57 G CA -0.565 44.456 45.100 -0.132 0.000 0.851 57 G HN 0.192 nan 8.290 nan 0.000 0.567 58 D N 0.234 120.753 120.400 0.199 0.000 2.343 58 D HA 0.520 5.160 4.640 -0.001 0.000 0.255 58 D C -1.042 175.302 176.300 0.074 0.000 1.187 58 D CA -1.603 52.536 54.000 0.232 0.000 0.875 58 D CB 1.786 42.787 40.800 0.336 0.000 1.136 58 D HN -0.006 nan 8.370 nan 0.000 0.469 59 P HA -0.103 nan 4.420 nan 0.000 0.219 59 P C 0.536 177.588 177.300 -0.414 0.000 1.146 59 P CA 0.926 63.754 63.100 -0.452 0.000 0.808 59 P CB 0.134 31.224 31.700 -1.018 0.000 0.779 60 W N -0.183 121.141 121.300 0.039 0.000 3.290 60 W HA 0.189 4.849 4.660 -0.000 0.000 0.287 60 W C 0.843 177.385 176.519 0.039 0.000 1.288 60 W CA 0.091 57.469 57.345 0.055 0.000 1.725 60 W CB -0.508 28.993 29.460 0.069 0.000 1.103 60 W HN 0.001 nan 8.180 nan 0.000 0.670 61 S N 0.482 116.292 115.700 0.184 0.000 2.593 61 S HA 0.048 4.518 4.470 -0.001 0.000 0.269 61 S C 1.222 175.863 174.600 0.068 0.000 1.334 61 S CA -0.265 58.006 58.200 0.118 0.000 1.015 61 S CB 1.713 64.972 63.200 0.099 0.000 0.912 61 S HN 0.008 nan 8.310 nan 0.000 0.541 62 E N 1.252 121.485 120.200 0.056 0.000 2.110 62 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 62 E C 1.858 178.469 176.600 0.018 0.000 0.988 62 E CA 1.524 57.945 56.400 0.035 0.000 0.804 62 E CB -0.463 29.255 29.700 0.029 0.000 0.745 62 E HN 0.960 nan 8.360 nan 0.000 0.458 63 E N 0.037 120.249 120.200 0.020 0.000 2.058 63 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 63 E C 1.889 178.486 176.600 -0.005 0.000 0.997 63 E CA 1.187 57.593 56.400 0.010 0.000 0.801 63 E CB 0.094 29.805 29.700 0.017 0.000 0.746 63 E HN 0.071 nan 8.360 nan 0.000 0.450 64 M N 0.542 120.135 119.600 -0.013 0.000 2.200 64 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 64 M C 2.017 178.278 176.300 -0.066 0.000 1.066 64 M CA 1.258 56.528 55.300 -0.049 0.000 1.127 64 M CB -0.594 31.960 32.600 -0.076 0.000 1.379 64 M HN 0.046 nan 8.290 nan 0.000 0.420 65 K N 0.589 120.960 120.400 -0.049 0.000 2.103 65 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 65 K C 1.615 178.193 176.600 -0.036 0.000 1.048 65 K CA 1.131 57.389 56.287 -0.047 0.000 0.930 65 K CB -0.100 32.395 32.500 -0.008 0.000 0.716 65 K HN 0.370 nan 8.250 nan 0.000 0.444 66 K N 0.851 121.238 120.400 -0.023 0.000 2.458 66 K HA 0.062 4.381 4.320 -0.001 0.000 0.194 66 K C 0.026 176.616 176.600 -0.018 0.000 1.024 66 K CA 0.076 56.353 56.287 -0.016 0.000 1.108 66 K CB 0.333 32.829 32.500 -0.007 0.000 0.846 66 K HN 0.006 nan 8.250 nan 0.000 0.518 67 K N 1.414 121.800 120.400 -0.024 0.000 2.414 67 K HA 0.026 4.346 4.320 -0.001 0.000 0.272 67 K C 0.805 177.398 176.600 -0.012 0.000 0.993 67 K CA 0.157 56.435 56.287 -0.016 0.000 0.964 67 K CB 0.761 33.249 32.500 -0.020 0.000 0.925 67 K HN 0.144 nan 8.250 nan 0.000 0.487 68 G N 1.669 110.469 108.800 -0.001 0.000 2.553 68 G HA2 0.113 4.073 3.960 -0.001 0.000 0.278 68 G HA3 0.113 4.073 3.960 -0.001 0.000 0.278 68 G C -0.196 174.708 174.900 0.007 0.000 1.349 68 G CA -0.562 44.539 45.100 0.001 0.000 1.037 68 G HN 0.384 nan 8.290 nan 0.000 0.508 69 R N -0.468 120.035 120.500 0.005 0.000 2.585 69 R HA 0.263 4.602 4.340 -0.001 0.000 0.275 69 R C 0.371 176.688 176.300 0.029 0.000 1.018 69 R CA 0.035 56.137 56.100 0.004 0.000 1.072 69 R CB 0.147 30.446 30.300 -0.002 0.000 0.953 69 R HN 0.514 nan 8.270 nan 0.000 0.419 70 A N 3.068 125.902 122.820 0.024 0.000 2.260 70 A HA 0.258 4.578 4.320 -0.001 0.000 0.308 70 A C 0.480 178.038 177.584 -0.044 0.000 1.254 70 A CA -0.479 51.594 52.037 0.060 0.000 0.874 70 A CB 0.498 19.549 19.000 0.084 0.000 1.153 70 A HN 0.657 nan 8.150 nan 0.000 0.527 71 E N 1.824 122.037 120.200 0.022 0.000 2.526 71 E HA -0.019 4.330 4.350 -0.001 0.000 0.208 71 E C 0.674 177.244 176.600 -0.051 0.000 0.997 71 E CA 0.470 56.855 56.400 -0.025 0.000 0.961 71 E CB 0.031 29.750 29.700 0.032 0.000 1.030 71 E HN 0.978 nan 8.360 nan 0.000 0.483 72 Y N -0.370 119.923 120.300 -0.012 0.000 2.509 72 Y HA 0.283 4.833 4.550 -0.001 0.000 0.293 72 Y C 1.597 177.339 175.900 -0.265 0.000 1.133 72 Y CA 0.763 58.838 58.100 -0.040 0.000 1.283 72 Y CB -0.168 38.339 38.460 0.078 0.000 1.001 72 Y HN -0.070 nan 8.280 nan 0.000 0.555 73 A N 0.503 122.934 122.820 -0.648 0.000 2.535 73 A HA 0.328 4.647 4.320 -0.001 0.000 0.273 73 A C 1.735 179.132 177.584 -0.310 0.000 1.267 73 A CA -0.513 51.193 52.037 -0.552 0.000 0.940 73 A CB -0.364 18.217 19.000 -0.699 0.000 1.101 73 A HN 0.396 nan 8.150 nan 0.000 0.521 74 R N 0.402 120.774 120.500 -0.214 0.000 2.127 74 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 74 R C 2.303 178.545 176.300 -0.096 0.000 1.134 74 R CA 1.810 57.836 56.100 -0.124 0.000 0.975 74 R CB -0.447 29.809 30.300 -0.074 0.000 0.865 74 R HN 0.723 nan 8.270 nan 0.000 0.447 75 M N 0.182 119.724 119.600 -0.096 0.000 2.279 75 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 75 M C 1.383 177.644 176.300 -0.064 0.000 1.062 75 M CA 1.836 57.096 55.300 -0.066 0.000 1.099 75 M CB -0.613 31.959 32.600 -0.048 0.000 1.394 75 M HN 0.152 nan 8.290 nan 0.000 0.426 76 L N 0.204 121.373 121.223 -0.090 0.000 2.592 76 L HA 0.221 4.560 4.340 -0.001 0.000 0.227 76 L C 0.320 177.190 176.870 -0.001 0.000 1.127 76 L CA -0.087 54.722 54.840 -0.051 0.000 0.884 76 L CB -0.027 41.978 42.059 -0.090 0.000 1.065 76 L HN 0.339 nan 8.230 nan 0.000 0.457 77 E N 0.878 121.060 120.200 -0.030 0.000 2.249 77 E HA 0.430 4.780 4.350 -0.001 0.000 0.280 77 E C -0.640 175.957 176.600 -0.004 0.000 1.016 77 E CA -0.310 56.095 56.400 0.008 0.000 0.830 77 E CB 2.047 31.730 29.700 -0.027 0.000 1.081 77 E HN 0.116 nan 8.360 nan 0.000 0.395 78 I N 3.377 123.976 120.570 0.048 0.000 2.389 78 I HA 0.146 4.315 4.170 -0.001 0.000 0.288 78 I C -0.373 175.734 176.117 -0.017 0.000 0.999 78 I CA -0.729 60.496 61.300 -0.126 0.000 1.129 78 I CB 0.957 38.803 38.000 -0.255 0.000 1.288 78 I HN 0.594 nan 8.210 nan 0.000 0.444 79 H N 5.558 124.659 119.070 0.053 0.000 2.626 79 H HA -0.194 4.362 4.556 -0.001 0.000 0.317 79 H C 0.768 176.158 175.328 0.104 0.000 1.140 79 H CA 1.086 57.174 56.048 0.067 0.000 1.134 79 H CB -1.259 28.544 29.762 0.068 0.000 1.486 79 H HN 0.836 nan 8.280 nan 0.000 0.417 80 E N -2.500 117.798 120.200 0.164 0.000 4.071 80 E HA -0.243 4.107 4.350 -0.001 0.000 0.355 80 E C 0.153 176.843 176.600 0.150 0.000 0.653 80 E CA 1.120 57.620 56.400 0.166 0.000 1.298 80 E CB -0.348 29.483 29.700 0.219 0.000 1.712 80 E HN 0.540 nan 8.360 nan 0.000 0.416 81 R N 0.007 120.541 120.500 0.057 0.000 2.346 81 R HA 0.405 4.744 4.340 -0.001 0.000 0.311 81 R C 1.120 177.374 176.300 -0.076 0.000 0.983 81 R CA -0.228 55.750 56.100 -0.203 0.000 0.880 81 R CB 0.530 30.688 30.300 -0.238 0.000 1.100 81 R HN 0.057 nan 8.270 nan 0.000 0.453 82 M N 1.195 120.673 119.600 -0.203 0.000 2.595 82 M HA 0.162 4.641 4.480 -0.001 0.000 0.248 82 M C 0.868 177.045 176.300 -0.205 0.000 1.119 82 M CA 0.470 55.691 55.300 -0.131 0.000 1.079 82 M CB 0.500 32.989 32.600 -0.185 0.000 1.472 82 M HN 0.951 nan 8.290 nan 0.000 0.501 83 G N -0.157 108.292 108.800 -0.586 0.000 2.332 83 G HA2 0.136 4.096 3.960 -0.001 0.000 0.265 83 G HA3 0.136 4.096 3.960 -0.001 0.000 0.265 83 G C -1.709 172.811 174.900 -0.634 0.000 1.329 83 G CA -0.884 43.624 45.100 -0.987 0.000 0.949 83 G HN 0.584 nan 8.290 nan 0.000 0.476 84 H N -2.802 116.000 119.070 -0.447 0.000 3.046 84 H HA 0.723 5.278 4.556 -0.001 0.000 0.361 84 H C -1.315 174.012 175.328 -0.001 0.000 1.235 84 H CA -1.171 54.726 56.048 -0.252 0.000 1.146 84 H CB 1.841 31.417 29.762 -0.310 0.000 1.859 84 H HN 0.589 nan 8.280 nan 0.000 0.548 85 V N 1.702 121.696 119.914 0.133 0.000 2.347 85 V HA 0.234 4.354 4.120 -0.001 0.000 0.280 85 V C -0.032 176.220 176.094 0.262 0.000 1.021 85 V CA -0.531 61.891 62.300 0.203 0.000 0.847 85 V CB 1.106 33.028 31.823 0.165 0.000 0.990 85 V HN 0.880 nan 8.190 nan 0.000 0.444 86 E N 5.351 125.765 120.200 0.358 0.000 2.133 86 E HA 0.563 4.913 4.350 -0.001 0.000 0.274 86 E C -1.177 175.648 176.600 0.375 0.000 0.930 86 E CA -0.596 56.017 56.400 0.356 0.000 0.770 86 E CB 1.258 31.224 29.700 0.443 0.000 1.104 86 E HN 0.706 nan 8.360 nan 0.000 0.403 87 I N 6.571 127.298 120.570 0.262 0.000 2.595 87 I HA 0.229 4.399 4.170 -0.001 0.000 0.275 87 I C -2.113 174.115 176.117 0.184 0.000 1.092 87 I CA -2.085 59.349 61.300 0.224 0.000 1.145 87 I CB 1.419 39.474 38.000 0.092 0.000 1.276 87 I HN 0.375 nan 8.210 nan 0.000 0.497 88 P HA -0.173 nan 4.420 nan 0.000 0.216 88 P C 1.812 179.178 177.300 0.110 0.000 1.150 88 P CA 0.937 64.130 63.100 0.154 0.000 0.837 88 P CB 0.466 32.266 31.700 0.166 0.000 0.786 89 V N 0.194 120.171 119.914 0.106 0.000 2.913 89 V HA -0.122 3.998 4.120 -0.001 0.000 0.260 89 V C 1.580 177.706 176.094 0.054 0.000 1.098 89 V CA 1.496 63.840 62.300 0.072 0.000 1.121 89 V CB -0.933 30.928 31.823 0.064 0.000 0.714 89 V HN 0.103 nan 8.190 nan 0.000 0.487 90 I N -3.707 116.897 120.570 0.058 0.000 3.947 90 I HA 0.456 4.625 4.170 -0.001 0.000 0.327 90 I C 0.509 176.663 176.117 0.061 0.000 1.519 90 I CA 0.104 61.431 61.300 0.046 0.000 1.122 90 I CB 0.084 38.100 38.000 0.027 0.000 1.146 90 I HN 0.181 nan 8.210 nan 0.000 0.442 91 D N 1.820 122.263 120.400 0.071 0.000 2.686 91 D HA -0.162 4.478 4.640 -0.001 0.000 0.235 91 D C -0.631 175.719 176.300 0.084 0.000 1.160 91 D CA 0.545 54.589 54.000 0.073 0.000 0.645 91 D CB -0.776 40.057 40.800 0.056 0.000 1.039 91 D HN 0.255 nan 8.370 nan 0.000 0.423 92 V N 1.033 121.010 119.914 0.105 0.000 2.483 92 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 92 V C 0.234 176.411 176.094 0.138 0.000 1.035 92 V CA -0.433 61.944 62.300 0.128 0.000 0.896 92 V CB 2.016 33.938 31.823 0.164 0.000 0.986 92 V HN 0.230 nan 8.190 nan 0.000 0.447 93 D N 3.804 124.273 120.400 0.116 0.000 2.323 93 D HA 0.388 5.027 4.640 -0.001 0.000 0.242 93 D C -1.634 174.705 176.300 0.065 0.000 1.347 93 D CA -0.257 53.810 54.000 0.112 0.000 0.988 93 D CB 1.521 42.358 40.800 0.062 0.000 1.314 93 D HN 0.278 nan 8.370 nan 0.000 0.564 94 L N 4.968 126.248 121.223 0.096 0.000 2.333 94 L HA 0.624 4.963 4.340 -0.001 0.000 0.280 94 L C -2.349 174.517 176.870 -0.006 0.000 1.004 94 L CA -2.012 52.852 54.840 0.039 0.000 0.820 94 L CB 1.962 44.050 42.059 0.048 0.000 1.247 94 L HN 0.143 nan 8.230 nan 0.000 0.416 95 P HA 0.107 nan 4.420 nan 0.000 0.269 95 P C -1.040 176.086 177.300 -0.290 0.000 1.209 95 P CA -0.065 62.896 63.100 -0.232 0.000 0.776 95 P CB 0.954 32.478 31.700 -0.293 0.000 0.876 96 V N 4.028 123.702 119.914 -0.400 0.000 2.417 96 V HA 0.332 4.452 4.120 -0.001 0.000 0.291 96 V C -0.287 175.535 176.094 -0.454 0.000 1.024 96 V CA -0.358 61.771 62.300 -0.286 0.000 0.861 96 V CB 0.616 32.350 31.823 -0.149 0.000 0.985 96 V HN 0.418 nan 8.190 nan 0.000 0.436 97 Y N 1.744 122.001 120.300 -0.071 0.000 2.567 97 Y HA 0.739 5.288 4.550 -0.001 0.000 0.333 97 Y C 0.641 176.496 175.900 -0.074 0.000 1.106 97 Y CA -0.829 57.224 58.100 -0.079 0.000 1.157 97 Y CB 1.493 39.908 38.460 -0.076 0.000 1.277 97 Y HN 0.697 nan 8.280 nan 0.000 0.490 98 A N 1.314 124.149 122.820 0.025 0.000 2.440 98 A HA 0.544 4.864 4.320 -0.001 0.000 0.251 98 A C 0.746 178.358 177.584 0.046 0.000 1.089 98 A CA 0.483 52.453 52.037 -0.110 0.000 0.779 98 A CB -0.876 17.826 19.000 -0.496 0.000 1.022 98 A HN 1.429 nan 8.150 nan 0.000 0.492 99 G N 0.982 109.924 108.800 0.235 0.000 2.796 99 G HA2 0.084 4.043 3.960 -0.001 0.000 0.226 99 G HA3 0.084 4.043 3.960 -0.001 0.000 0.226 99 G C 0.305 175.216 174.900 0.018 0.000 1.381 99 G CA 0.599 45.809 45.100 0.183 0.000 0.867 99 G HN 2.265 nan 8.290 nan 0.000 0.552 100 T N -2.612 111.901 114.554 -0.068 0.000 3.393 100 T HA 0.742 5.092 4.350 -0.001 0.000 0.298 100 T C 0.848 175.424 174.700 -0.207 0.000 1.004 100 T CA 1.253 63.238 62.100 -0.191 0.000 0.956 100 T CB 0.325 69.019 68.868 -0.289 0.000 1.182 100 T HN 2.224 nan 8.240 nan 0.000 0.497 101 A N 2.086 124.829 122.820 -0.129 0.000 2.448 101 A HA 0.365 4.684 4.320 -0.001 0.000 0.239 101 A C 1.726 179.233 177.584 -0.128 0.000 1.080 101 A CA 0.119 52.089 52.037 -0.112 0.000 0.779 101 A CB 0.243 19.200 19.000 -0.071 0.000 1.026 101 A HN 0.660 nan 8.150 nan 0.000 0.499 102 E N 0.376 120.522 120.200 -0.090 0.000 2.097 102 E HA -0.303 4.046 4.350 -0.001 0.000 0.196 102 E C 1.556 178.123 176.600 -0.056 0.000 1.000 102 E CA 1.609 57.976 56.400 -0.054 0.000 0.804 102 E CB -0.324 29.368 29.700 -0.014 0.000 0.740 102 E HN 0.868 nan 8.360 nan 0.000 0.454 103 E N 0.993 121.147 120.200 -0.077 0.000 2.110 103 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 103 E C 2.175 178.677 176.600 -0.164 0.000 0.988 103 E CA 1.163 57.503 56.400 -0.101 0.000 0.804 103 E CB 0.143 29.781 29.700 -0.102 0.000 0.745 103 E HN 0.205 nan 8.360 nan 0.000 0.458 104 V N 1.211 121.013 119.914 -0.186 0.000 2.307 104 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 104 V C 2.335 178.308 176.094 -0.201 0.000 1.045 104 V CA 1.433 63.584 62.300 -0.248 0.000 1.024 104 V CB -0.306 31.421 31.823 -0.161 0.000 0.651 104 V HN 0.383 nan 8.190 nan 0.000 0.449 105 L N -0.594 120.510 121.223 -0.199 0.000 2.376 105 L HA -0.145 4.195 4.340 -0.001 0.000 0.219 105 L C 2.460 179.283 176.870 -0.079 0.000 1.133 105 L CA 0.986 55.663 54.840 -0.273 0.000 0.816 105 L CB -0.515 41.197 42.059 -0.580 0.000 0.933 105 L HN 0.429 nan 8.230 nan 0.000 0.449 106 Q N -0.382 119.409 119.800 -0.014 0.000 2.230 106 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 106 Q C 1.922 177.914 176.000 -0.013 0.000 0.963 106 Q CA 1.121 56.945 55.803 0.036 0.000 0.866 106 Q CB 0.107 28.847 28.738 0.003 0.000 0.931 106 Q HN 0.585 nan 8.270 nan 0.000 0.452 107 Q N -1.242 118.504 119.800 -0.089 0.000 2.391 107 Q HA 0.172 4.511 4.340 -0.001 0.000 0.211 107 Q C 0.633 176.659 176.000 0.043 0.000 0.908 107 Q CA 0.537 56.286 55.803 -0.091 0.000 0.920 107 Q CB 1.183 29.732 28.738 -0.316 0.000 1.056 107 Q HN 0.291 nan 8.270 nan 0.000 0.523 108 G N 0.134 108.962 108.800 0.048 0.000 2.435 108 G HA2 0.489 4.448 3.960 -0.001 0.000 0.228 108 G HA3 0.489 4.448 3.960 -0.001 0.000 0.228 108 G C -1.768 173.112 174.900 -0.035 0.000 1.198 108 G CA -0.334 44.822 45.100 0.092 0.000 0.948 108 G HN 0.141 nan 8.290 nan 0.000 0.487 109 A N -0.851 121.936 122.820 -0.056 0.000 2.293 109 A HA 0.836 5.156 4.320 -0.001 0.000 0.302 109 A C 0.442 178.001 177.584 -0.041 0.000 1.119 109 A CA 0.383 52.315 52.037 -0.176 0.000 0.823 109 A CB 0.971 19.835 19.000 -0.228 0.000 1.097 109 A HN 2.008 nan 8.150 nan 0.000 0.491 110 G N 0.200 108.939 108.800 -0.102 0.000 2.461 110 G HA2 0.498 4.458 3.960 -0.001 0.000 0.323 110 G HA3 0.498 4.458 3.960 -0.001 0.000 0.323 110 G C -0.565 174.330 174.900 -0.009 0.000 1.229 110 G CA -0.375 44.703 45.100 -0.037 0.000 0.941 110 G HN 0.862 nan 8.290 nan 0.000 0.477 111 H N 2.862 121.924 119.070 -0.013 0.000 2.767 111 H HA 0.160 4.716 4.556 -0.001 0.000 0.316 111 H C -0.602 174.748 175.328 0.038 0.000 1.059 111 H CA -0.514 55.548 56.048 0.023 0.000 1.461 111 H CB 1.569 31.369 29.762 0.063 0.000 1.475 111 H HN 0.277 nan 8.280 nan 0.000 0.531 112 L N 6.020 126.867 121.223 -0.627 0.000 2.407 112 L HA 0.075 4.415 4.340 -0.001 0.000 0.282 112 L C 0.490 177.042 176.870 -0.529 0.000 1.110 112 L CA 0.179 54.738 54.840 -0.468 0.000 0.863 112 L CB 0.007 41.840 42.059 -0.377 0.000 1.207 112 L HN 0.702 nan 8.230 nan 0.000 0.454 113 E N 3.917 123.959 120.200 -0.264 0.000 2.452 113 E HA 0.324 4.673 4.350 -0.001 0.000 0.261 113 E C 1.051 177.489 176.600 -0.269 0.000 0.987 113 E CA 0.943 57.168 56.400 -0.292 0.000 0.926 113 E CB 0.313 29.814 29.700 -0.332 0.000 0.934 113 E HN 0.911 nan 8.360 nan 0.000 0.452 114 G N 2.901 111.581 108.800 -0.200 0.000 2.232 114 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.226 114 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.226 114 G C 0.333 175.180 174.900 -0.089 0.000 0.996 114 G CA 0.273 45.283 45.100 -0.150 0.000 0.626 114 G HN 0.819 nan 8.290 nan 0.000 0.509 115 T N -0.703 113.806 114.554 -0.076 0.000 2.936 115 T HA 0.709 5.058 4.350 -0.001 0.000 0.282 115 T C 0.610 175.451 174.700 0.235 0.000 1.003 115 T CA 0.500 62.596 62.100 -0.008 0.000 1.005 115 T CB 1.718 70.494 68.868 -0.153 0.000 1.097 115 T HN 0.620 nan 8.240 nan 0.000 0.532 116 S N 1.088 116.933 115.700 0.241 0.000 2.560 116 S HA 0.228 4.697 4.470 -0.001 0.000 0.284 116 S C 0.531 175.349 174.600 0.362 0.000 1.327 116 S CA -0.679 57.698 58.200 0.296 0.000 1.055 116 S CB -0.288 63.051 63.200 0.232 0.000 0.868 116 S HN 0.538 nan 8.310 nan 0.000 0.506 117 L N 4.079 125.440 121.223 0.231 0.000 2.483 117 L HA 0.179 4.518 4.340 -0.001 0.000 0.276 117 L C -1.605 175.285 176.870 0.033 0.000 1.213 117 L CA -1.435 53.380 54.840 -0.042 0.000 0.843 117 L CB -0.047 41.945 42.059 -0.111 0.000 1.107 117 L HN 0.441 nan 8.230 nan 0.000 0.487 118 P HA 0.071 nan 4.420 nan 0.000 0.230 118 P C 0.325 177.662 177.300 0.062 0.000 1.791 118 P CA 0.313 63.444 63.100 0.050 0.000 1.020 118 P CB -0.397 31.321 31.700 0.031 0.000 1.977 119 I N -3.151 117.468 120.570 0.082 0.000 4.240 119 I HA 0.437 4.607 4.170 -0.001 0.000 0.331 119 I C 0.680 176.858 176.117 0.102 0.000 1.381 119 I CA -0.395 60.954 61.300 0.082 0.000 1.136 119 I CB 0.217 38.253 38.000 0.060 0.000 1.137 119 I HN 0.195 nan 8.210 nan 0.000 0.411 120 G N 1.322 110.206 108.800 0.140 0.000 2.804 120 G HA2 0.264 4.223 3.960 -0.001 0.000 0.230 120 G HA3 0.264 4.223 3.960 -0.001 0.000 0.230 120 G C 0.050 174.998 174.900 0.081 0.000 1.386 120 G CA -0.126 45.059 45.100 0.140 0.000 0.875 120 G HN 1.714 nan 8.290 nan 0.000 0.557 121 G N -1.048 107.775 108.800 0.039 0.000 2.362 121 G HA2 0.461 4.420 3.960 -0.001 0.000 0.656 121 G HA3 0.461 4.420 3.960 -0.001 0.000 0.656 121 G C -0.232 174.668 174.900 0.000 0.000 1.376 121 G CA 0.416 45.527 45.100 0.019 0.000 0.971 121 G HN 2.450 nan 8.290 nan 0.000 0.636 122 N N -0.214 118.480 118.700 -0.010 0.000 2.356 122 N HA 0.201 4.941 4.740 -0.001 0.000 0.252 122 N C 0.574 176.089 175.510 0.007 0.000 1.241 122 N CA 1.010 54.048 53.050 -0.021 0.000 0.861 122 N CB 0.824 39.295 38.487 -0.026 0.000 1.075 122 N HN 1.660 nan 8.380 nan 0.000 0.461 123 S N -1.150 114.556 115.700 0.011 0.000 3.711 123 S HA -0.150 4.320 4.470 -0.001 0.000 0.374 123 S C -0.079 174.577 174.600 0.094 0.000 0.969 123 S CA 0.949 59.184 58.200 0.058 0.000 1.198 123 S CB -2.068 61.159 63.200 0.046 0.000 0.903 123 S HN 1.115 nan 8.310 nan 0.000 0.493 124 T N -1.425 113.194 114.554 0.109 0.000 2.900 124 T HA 0.704 5.054 4.350 -0.001 0.000 0.295 124 T C -0.966 173.885 174.700 0.251 0.000 1.044 124 T CA -0.727 61.469 62.100 0.161 0.000 0.995 124 T CB 2.260 71.211 68.868 0.138 0.000 1.072 124 T HN 0.468 nan 8.240 nan 0.000 0.473 125 H N 0.492 119.655 119.070 0.155 0.000 3.275 125 H HA 0.567 5.122 4.556 -0.001 0.000 0.326 125 H C -1.025 174.386 175.328 0.138 0.000 1.096 125 H CA -0.820 55.333 56.048 0.175 0.000 1.579 125 H CB 0.744 30.620 29.762 0.189 0.000 1.834 125 H HN 1.095 nan 8.280 nan 0.000 0.510 126 A N 4.321 127.348 122.820 0.345 0.000 2.306 126 A HA 0.594 4.913 4.320 -0.001 0.000 0.314 126 A C -0.734 176.927 177.584 0.129 0.000 1.164 126 A CA -0.538 51.634 52.037 0.225 0.000 0.822 126 A CB 1.180 20.317 19.000 0.229 0.000 1.130 126 A HN 0.368 nan 8.150 nan 0.000 0.496 127 V N 3.518 123.418 119.914 -0.023 0.000 2.448 127 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 127 V C -0.405 175.658 176.094 -0.053 0.000 1.025 127 V CA -0.172 62.087 62.300 -0.070 0.000 0.859 127 V CB 1.353 33.067 31.823 -0.182 0.000 0.988 127 V HN 0.741 nan 8.190 nan 0.000 0.431 128 I N 3.602 124.190 120.570 0.030 0.000 2.436 128 I HA 0.527 4.696 4.170 -0.001 0.000 0.289 128 I C -0.105 176.086 176.117 0.125 0.000 1.010 128 I CA -0.154 61.186 61.300 0.067 0.000 1.098 128 I CB 2.307 40.372 38.000 0.108 0.000 1.266 128 I HN 0.542 nan 8.210 nan 0.000 0.434 129 T N 4.805 119.366 114.554 0.012 0.000 2.856 129 T HA 0.860 5.210 4.350 -0.001 0.000 0.283 129 T C -0.472 174.097 174.700 -0.219 0.000 1.008 129 T CA -0.655 61.446 62.100 0.002 0.000 0.997 129 T CB 2.062 70.831 68.868 -0.165 0.000 0.992 129 T HN 0.736 nan 8.240 nan 0.000 0.454 130 A N 1.756 124.467 122.820 -0.182 0.000 2.610 130 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 130 A C -1.013 176.617 177.584 0.078 0.000 1.086 130 A CA -0.872 50.921 52.037 -0.406 0.000 0.677 130 A CB 0.815 19.116 19.000 -1.166 0.000 1.278 130 A HN 0.808 nan 8.150 nan 0.000 0.414 131 H N -0.004 119.153 119.070 0.145 0.000 2.730 131 H HA 0.558 5.114 4.556 -0.001 0.000 0.376 131 H C 0.156 175.592 175.328 0.179 0.000 1.299 131 H CA 1.210 57.415 56.048 0.262 0.000 1.447 131 H CB 1.165 31.038 29.762 0.185 0.000 1.493 131 H HN 0.694 nan 8.280 nan 0.000 0.619 132 T N -1.312 113.412 114.554 0.283 0.000 2.916 132 T HA 0.439 4.788 4.350 -0.001 0.000 0.305 132 T C 0.655 175.420 174.700 0.108 0.000 1.119 132 T CA 0.310 62.524 62.100 0.189 0.000 1.008 132 T CB 0.777 69.740 68.868 0.158 0.000 1.129 132 T HN 0.791 nan 8.240 nan 0.000 0.480 133 G N 2.560 111.438 108.800 0.131 0.000 2.159 133 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.256 133 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.256 133 G C 0.138 175.055 174.900 0.027 0.000 0.977 133 G CA 0.313 45.457 45.100 0.074 0.000 0.652 133 G HN 0.841 nan 8.290 nan 0.000 0.531 134 L N 0.185 121.431 121.223 0.039 0.000 2.456 134 L HA 0.238 4.577 4.340 -0.001 0.000 0.272 134 L C -0.441 176.445 176.870 0.026 0.000 1.189 134 L CA -1.438 53.407 54.840 0.009 0.000 0.846 134 L CB 0.608 42.677 42.059 0.017 0.000 1.111 134 L HN -0.080 nan 8.230 nan 0.000 0.475 135 P HA -0.074 nan 4.420 nan 0.000 0.225 135 P C 1.193 178.507 177.300 0.023 0.000 1.156 135 P CA 0.820 63.931 63.100 0.019 0.000 0.787 135 P CB 0.217 31.920 31.700 0.006 0.000 0.802 136 T N -4.906 109.661 114.554 0.021 0.000 3.001 136 T HA 0.560 4.909 4.350 -0.001 0.000 0.251 136 T C 0.575 175.294 174.700 0.032 0.000 1.040 136 T CA 0.019 62.132 62.100 0.022 0.000 0.985 136 T CB 0.157 69.033 68.868 0.013 0.000 1.011 136 T HN 0.047 nan 8.240 nan 0.000 0.509 137 A N 1.528 124.374 122.820 0.044 0.000 2.513 137 A HA 0.592 4.912 4.320 -0.001 0.000 0.296 137 A C 0.671 178.299 177.584 0.073 0.000 1.052 137 A CA -0.693 51.377 52.037 0.054 0.000 0.714 137 A CB 1.379 20.412 19.000 0.055 0.000 1.279 137 A HN 0.242 nan 8.150 nan 0.000 0.397 138 K N 2.438 122.885 120.400 0.077 0.000 2.217 138 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 138 K C 1.024 177.703 176.600 0.131 0.000 1.051 138 K CA 1.074 57.420 56.287 0.099 0.000 0.952 138 K CB -0.385 32.170 32.500 0.092 0.000 0.736 138 K HN 0.601 nan 8.250 nan 0.000 0.453 139 M N 0.068 119.734 119.600 0.111 0.000 7.319 139 M HA -0.293 4.186 4.480 -0.001 0.000 0.330 139 M C 0.732 177.189 176.300 0.262 0.000 0.480 139 M CA 1.717 57.071 55.300 0.089 0.000 1.311 139 M CB -1.853 30.786 32.600 0.065 0.000 0.421 139 M HN 0.263 nan 8.290 nan 0.000 0.884 140 F N 1.116 121.123 119.950 0.094 0.000 2.730 140 F HA 0.222 4.748 4.527 -0.001 0.000 0.295 140 F C 2.032 177.875 175.800 0.071 0.000 1.143 140 F CA 0.274 58.314 58.000 0.068 0.000 1.367 140 F CB -1.168 37.872 39.000 0.067 0.000 0.970 140 F HN 0.428 nan 8.300 nan 0.000 0.514 141 T N -0.582 114.122 114.554 0.251 0.000 2.699 141 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 141 T C 1.328 176.094 174.700 0.110 0.000 1.036 141 T CA 1.763 63.972 62.100 0.182 0.000 1.147 141 T CB -0.042 68.924 68.868 0.164 0.000 0.862 141 T HN 0.151 nan 8.240 nan 0.000 0.446 142 D N 0.393 120.844 120.400 0.086 0.000 2.328 142 D HA 0.145 4.784 4.640 -0.001 0.000 0.226 142 D C 1.665 177.957 176.300 -0.014 0.000 1.066 142 D CA -0.066 53.948 54.000 0.025 0.000 0.861 142 D CB 0.016 40.831 40.800 0.025 0.000 0.912 142 D HN 0.202 nan 8.370 nan 0.000 0.521 143 L N 0.718 121.925 121.223 -0.028 0.000 2.127 143 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 143 L C 2.346 179.165 176.870 -0.085 0.000 1.089 143 L CA 1.416 56.174 54.840 -0.136 0.000 0.757 143 L CB -0.715 41.205 42.059 -0.231 0.000 0.899 143 L HN -0.020 nan 8.230 nan 0.000 0.434 144 T N -1.350 113.180 114.554 -0.041 0.000 2.822 144 T HA -0.250 4.099 4.350 -0.001 0.000 0.270 144 T C 1.860 176.535 174.700 -0.041 0.000 1.064 144 T CA 1.645 63.724 62.100 -0.037 0.000 1.131 144 T CB -0.163 68.685 68.868 -0.033 0.000 0.858 144 T HN 0.424 nan 8.240 nan 0.000 0.483 145 K N 0.092 120.468 120.400 -0.041 0.000 2.296 145 K HA 0.163 4.483 4.320 -0.001 0.000 0.200 145 K C 0.658 177.244 176.600 -0.024 0.000 1.048 145 K CA 0.137 56.405 56.287 -0.032 0.000 0.966 145 K CB -0.054 32.432 32.500 -0.025 0.000 0.754 145 K HN 0.401 nan 8.250 nan 0.000 0.466 146 L N 1.999 123.202 121.223 -0.033 0.000 2.456 146 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 146 L C 0.228 177.094 176.870 -0.007 0.000 1.189 146 L CA 0.459 55.288 54.840 -0.018 0.000 0.846 146 L CB 0.252 42.289 42.059 -0.038 0.000 1.111 146 L HN 0.018 nan 8.230 nan 0.000 0.475 147 K N 1.194 121.599 120.400 0.009 0.000 2.395 147 K HA 0.463 4.783 4.320 -0.001 0.000 0.247 147 K C -0.930 175.684 176.600 0.023 0.000 0.973 147 K CA -0.970 55.323 56.287 0.010 0.000 0.828 147 K CB 2.576 35.081 32.500 0.008 0.000 1.272 147 K HN 0.416 nan 8.250 nan 0.000 0.439 148 V N -0.463 119.462 119.914 0.019 0.000 2.720 148 V HA 0.241 4.361 4.120 -0.001 0.000 0.307 148 V C 0.955 177.061 176.094 0.020 0.000 1.071 148 V CA 1.164 63.479 62.300 0.024 0.000 1.199 148 V CB -0.147 31.686 31.823 0.016 0.000 0.900 148 V HN 1.092 nan 8.190 nan 0.000 0.494 149 G N 2.429 111.241 108.800 0.021 0.000 2.258 149 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.233 149 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.233 149 G C 0.042 174.949 174.900 0.012 0.000 1.006 149 G CA 0.209 45.316 45.100 0.011 0.000 0.620 149 G HN 0.899 nan 8.290 nan 0.000 0.511 150 D N 1.381 121.798 120.400 0.029 0.000 2.368 150 D HA 0.457 5.097 4.640 -0.001 0.000 0.240 150 D C 0.556 176.868 176.300 0.021 0.000 1.169 150 D CA 0.382 54.406 54.000 0.041 0.000 0.906 150 D CB 0.652 41.490 40.800 0.063 0.000 1.187 150 D HN 0.154 nan 8.370 nan 0.000 0.435 151 K N 1.021 121.425 120.400 0.008 0.000 2.156 151 K HA 0.540 4.859 4.320 -0.001 0.000 0.254 151 K C -0.204 176.362 176.600 -0.056 0.000 0.950 151 K CA -0.667 55.529 56.287 -0.151 0.000 0.849 151 K CB 1.476 33.876 32.500 -0.167 0.000 1.100 151 K HN 0.410 nan 8.250 nan 0.000 0.434 152 F N -0.987 118.746 119.950 -0.362 0.000 2.643 152 F HA 0.616 5.143 4.527 -0.001 0.000 0.314 152 F C -1.420 174.041 175.800 -0.565 0.000 1.096 152 F CA -1.338 56.497 58.000 -0.276 0.000 0.953 152 F CB 1.071 40.029 39.000 -0.069 0.000 1.345 152 F HN 0.299 nan 8.300 nan 0.000 0.468 153 Y N 1.029 121.489 120.300 0.268 0.000 2.346 153 Y HA 0.620 5.170 4.550 -0.001 0.000 0.332 153 Y C -0.859 175.170 175.900 0.215 0.000 0.985 153 Y CA -1.351 56.803 58.100 0.090 0.000 1.112 153 Y CB 2.205 40.638 38.460 -0.044 0.000 1.170 153 Y HN 0.568 nan 8.280 nan 0.000 0.447 154 V N 4.351 124.423 119.914 0.263 0.000 2.333 154 V HA 0.249 4.368 4.120 -0.001 0.000 0.274 154 V C -0.178 175.949 176.094 0.054 0.000 1.028 154 V CA -0.726 61.697 62.300 0.205 0.000 0.851 154 V CB 0.199 32.149 31.823 0.211 0.000 1.000 154 V HN 0.740 nan 8.190 nan 0.000 0.456 155 H N 4.998 123.987 119.070 -0.135 0.000 2.562 155 H HA 0.403 4.958 4.556 -0.001 0.000 0.314 155 H C -0.292 174.963 175.328 -0.121 0.000 1.079 155 H CA -0.352 55.577 56.048 -0.198 0.000 1.349 155 H CB 1.733 31.069 29.762 -0.710 0.000 1.432 155 H HN 0.835 nan 8.280 nan 0.000 0.479 156 N N 1.834 120.631 118.700 0.162 0.000 3.167 156 N HA 0.098 4.837 4.740 -0.001 0.000 0.323 156 N C 0.944 176.669 175.510 0.358 0.000 1.478 156 N CA -0.878 52.315 53.050 0.238 0.000 0.753 156 N CB 0.333 38.892 38.487 0.119 0.000 1.721 156 N HN 0.486 nan 8.380 nan 0.000 0.618 157 I N -3.943 116.799 120.570 0.286 0.000 2.567 157 I HA -0.037 4.132 4.170 -0.001 0.000 0.257 157 I C 1.843 177.994 176.117 0.057 0.000 1.184 157 I CA 1.240 62.605 61.300 0.108 0.000 1.451 157 I CB -0.138 37.872 38.000 0.018 0.000 1.089 157 I HN 0.572 nan 8.210 nan 0.000 0.441 158 K N 1.460 121.904 120.400 0.074 0.000 2.244 158 K HA 0.086 4.405 4.320 -0.001 0.000 0.200 158 K C 0.558 177.187 176.600 0.048 0.000 1.052 158 K CA 0.860 57.173 56.287 0.043 0.000 0.980 158 K CB 0.453 32.975 32.500 0.036 0.000 0.838 158 K HN 0.739 nan 8.250 nan 0.000 0.481 159 E N -1.274 118.968 120.200 0.070 0.000 2.402 159 E HA 0.216 4.565 4.350 -0.001 0.000 0.270 159 E C -1.460 175.168 176.600 0.047 0.000 1.131 159 E CA -1.070 55.362 56.400 0.052 0.000 0.884 159 E CB 1.398 31.118 29.700 0.033 0.000 1.564 159 E HN -0.154 nan 8.360 nan 0.000 0.456 160 V N 1.267 121.196 119.914 0.025 0.000 2.448 160 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 160 V C -0.251 175.927 176.094 0.140 0.000 1.025 160 V CA -0.534 61.746 62.300 -0.034 0.000 0.859 160 V CB 1.202 32.967 31.823 -0.097 0.000 0.988 160 V HN 0.568 nan 8.190 nan 0.000 0.431 161 M N 4.094 123.754 119.600 0.100 0.000 2.205 161 M HA 0.699 5.179 4.480 -0.001 0.000 0.344 161 M C -0.019 176.263 176.300 -0.030 0.000 1.085 161 M CA -0.414 54.934 55.300 0.080 0.000 1.001 161 M CB 1.938 34.620 32.600 0.137 0.000 1.626 161 M HN 0.691 nan 8.290 nan 0.000 0.442 162 A N 3.396 126.074 122.820 -0.236 0.000 2.309 162 A HA 0.725 5.045 4.320 -0.001 0.000 0.298 162 A C -1.582 175.529 177.584 -0.788 0.000 1.165 162 A CA -0.242 51.448 52.037 -0.579 0.000 0.821 162 A CB 0.360 19.044 19.000 -0.525 0.000 1.102 162 A HN 0.757 nan 8.150 nan 0.000 0.500 163 Y N -0.013 119.801 120.300 -0.810 0.000 2.462 163 Y HA 0.540 5.090 4.550 -0.001 0.000 0.346 163 Y C 0.175 175.608 175.900 -0.778 0.000 0.976 163 Y CA -0.362 57.245 58.100 -0.822 0.000 1.044 163 Y CB 2.375 40.079 38.460 -1.260 0.000 1.230 163 Y HN 0.747 nan 8.280 nan 0.000 0.455 164 Q N 2.086 121.711 119.800 -0.293 0.000 2.325 164 Q HA 0.574 4.914 4.340 -0.001 0.000 0.270 164 Q C -1.556 174.435 176.000 -0.014 0.000 1.020 164 Q CA -0.826 54.879 55.803 -0.163 0.000 0.785 164 Q CB 1.552 30.226 28.738 -0.107 0.000 1.259 164 Q HN 0.612 nan 8.270 nan 0.000 0.452 165 V N 4.699 124.638 119.914 0.043 0.000 2.557 165 V HA -0.047 4.073 4.120 -0.001 0.000 0.301 165 V C 0.695 176.841 176.094 0.087 0.000 1.026 165 V CA 1.011 63.386 62.300 0.126 0.000 1.137 165 V CB 0.600 32.502 31.823 0.133 0.000 0.917 165 V HN 0.959 nan 8.190 nan 0.000 0.484 166 D N 2.879 123.344 120.400 0.109 0.000 2.479 166 D HA 0.078 4.717 4.640 -0.001 0.000 0.216 166 D C 0.399 176.721 176.300 0.037 0.000 1.110 166 D CA -0.015 54.030 54.000 0.075 0.000 0.841 166 D CB 0.782 41.651 40.800 0.114 0.000 1.040 166 D HN 0.607 nan 8.370 nan 0.000 0.505 167 Q N 0.431 120.248 119.800 0.028 0.000 2.352 167 Q HA 0.485 4.824 4.340 -0.001 0.000 0.270 167 Q C -2.289 173.712 176.000 0.001 0.000 1.006 167 Q CA -0.677 55.123 55.803 -0.004 0.000 0.880 167 Q CB 2.618 31.328 28.738 -0.047 0.000 1.392 167 Q HN -0.078 nan 8.270 nan 0.000 0.401 168 V N 4.118 124.031 119.914 -0.002 0.000 2.588 168 V HA 0.667 4.787 4.120 -0.001 0.000 0.304 168 V C -0.830 175.260 176.094 -0.006 0.000 1.042 168 V CA -0.504 61.794 62.300 -0.003 0.000 0.877 168 V CB 1.722 33.542 31.823 -0.005 0.000 0.996 168 V HN 0.835 nan 8.190 nan 0.000 0.425 169 K N 2.894 123.293 120.400 -0.002 0.000 2.555 169 K HA 0.862 5.182 4.320 -0.001 0.000 0.279 169 K C -2.151 174.455 176.600 0.010 0.000 0.986 169 K CA -0.864 55.423 56.287 0.001 0.000 0.880 169 K CB 2.530 35.031 32.500 0.001 0.000 1.474 169 K HN 0.253 nan 8.250 nan 0.000 0.433 170 V N 2.549 122.469 119.914 0.009 0.000 2.495 170 V HA 0.552 4.671 4.120 -0.001 0.000 0.298 170 V C -0.167 175.959 176.094 0.053 0.000 1.031 170 V CA -0.651 61.663 62.300 0.024 0.000 0.871 170 V CB 1.138 32.951 31.823 -0.017 0.000 0.988 170 V HN 0.800 nan 8.190 nan 0.000 0.432 171 I N 1.093 121.720 120.570 0.095 0.000 3.042 171 I HA 0.753 4.922 4.170 -0.001 0.000 0.310 171 I C -0.053 176.152 176.117 0.146 0.000 1.117 171 I CA -0.988 60.373 61.300 0.103 0.000 1.003 171 I CB 2.206 40.243 38.000 0.063 0.000 1.228 171 I HN 0.772 nan 8.210 nan 0.000 0.443 172 E N 3.100 123.346 120.200 0.077 0.000 2.390 172 E HA 0.304 4.653 4.350 -0.001 0.000 0.261 172 E C -2.186 174.361 176.600 -0.089 0.000 1.076 172 E CA -1.473 54.872 56.400 -0.091 0.000 0.905 172 E CB 0.693 30.325 29.700 -0.114 0.000 0.984 172 E HN 0.413 nan 8.360 nan 0.000 0.427 173 P HA -0.141 nan 4.420 nan 0.000 0.220 173 P C 0.935 178.219 177.300 -0.026 0.000 1.148 173 P CA 1.595 64.691 63.100 -0.007 0.000 0.803 173 P CB 0.065 31.766 31.700 0.001 0.000 0.782 174 T N -5.960 108.465 114.554 -0.214 0.000 3.105 174 T HA 0.134 4.484 4.350 -0.001 0.000 0.253 174 T C 0.558 174.685 174.700 -0.954 0.000 1.047 174 T CA -0.401 61.364 62.100 -0.557 0.000 0.944 174 T CB -0.884 67.788 68.868 -0.327 0.000 1.016 174 T HN -0.124 nan 8.240 nan 0.000 0.544 175 N N 1.042 119.419 118.700 -0.538 0.000 2.437 175 N HA 0.254 4.993 4.740 -0.001 0.000 0.243 175 N C -0.591 174.780 175.510 -0.233 0.000 1.041 175 N CA -1.326 51.501 53.050 -0.373 0.000 0.940 175 N CB 0.109 38.510 38.487 -0.145 0.000 1.133 175 N HN 0.121 nan 8.380 nan 0.000 0.506 176 F N 0.816 120.768 119.950 0.003 0.000 2.695 176 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 176 F C 1.373 177.171 175.800 -0.004 0.000 1.091 176 F CA -0.589 57.408 58.000 -0.005 0.000 1.300 176 F CB 0.114 39.104 39.000 -0.017 0.000 1.071 176 F HN 0.370 nan 8.300 nan 0.000 0.578 177 D N 0.640 121.116 120.400 0.127 0.000 2.133 177 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 177 D C 1.409 177.766 176.300 0.095 0.000 0.997 177 D CA 1.563 55.618 54.000 0.092 0.000 0.840 177 D CB -0.175 40.654 40.800 0.049 0.000 0.947 177 D HN 0.290 nan 8.370 nan 0.000 0.452 178 D N -0.268 120.187 120.400 0.091 0.000 2.349 178 D HA 0.016 4.655 4.640 -0.001 0.000 0.224 178 D C 1.552 177.924 176.300 0.120 0.000 1.029 178 D CA 0.138 54.191 54.000 0.088 0.000 0.879 178 D CB 0.459 41.297 40.800 0.063 0.000 0.906 178 D HN 0.295 nan 8.370 nan 0.000 0.528 179 L N 0.193 121.453 121.223 0.061 0.000 2.693 179 L HA 0.218 4.557 4.340 -0.001 0.000 0.235 179 L C 0.816 177.542 176.870 -0.239 0.000 1.127 179 L CA 0.042 54.798 54.840 -0.140 0.000 0.914 179 L CB 0.383 42.385 42.059 -0.096 0.000 1.193 179 L HN -0.159 nan 8.230 nan 0.000 0.502 180 L N 0.047 121.280 121.223 0.016 0.000 2.439 180 L HA 0.329 4.669 4.340 -0.001 0.000 0.259 180 L C 0.327 177.344 176.870 0.246 0.000 1.129 180 L CA -0.850 54.032 54.840 0.070 0.000 0.803 180 L CB 1.223 43.335 42.059 0.088 0.000 1.161 180 L HN -0.099 nan 8.230 nan 0.000 0.462 181 I N 1.172 121.867 120.570 0.209 0.000 2.752 181 I HA -0.055 4.114 4.170 -0.001 0.000 0.289 181 I C -0.241 176.030 176.117 0.257 0.000 1.197 181 I CA 0.188 61.651 61.300 0.272 0.000 1.432 181 I CB 0.629 38.738 38.000 0.181 0.000 1.359 181 I HN 0.171 nan 8.210 nan 0.000 0.571 182 V N 8.971 129.075 119.914 0.316 0.000 2.333 182 V HA 0.224 4.344 4.120 -0.001 0.000 0.274 182 V C -2.045 174.215 176.094 0.276 0.000 1.028 182 V CA -1.795 60.688 62.300 0.306 0.000 0.851 182 V CB 0.821 32.898 31.823 0.423 0.000 1.000 182 V HN 0.591 nan 8.190 nan 0.000 0.456 183 P HA 0.181 nan 4.420 nan 0.000 0.264 183 P C 0.999 178.347 177.300 0.080 0.000 1.183 183 P CA 1.269 64.441 63.100 0.119 0.000 0.763 183 P CB 0.582 32.335 31.700 0.089 0.000 0.807 184 G N 0.744 109.529 108.800 -0.026 0.000 2.159 184 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.256 184 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.256 184 G C 0.105 174.713 174.900 -0.487 0.000 0.977 184 G CA -0.265 44.704 45.100 -0.218 0.000 0.652 184 G HN 0.684 nan 8.290 nan 0.000 0.531 185 H N -0.654 118.429 119.070 0.022 0.000 2.946 185 H HA 0.618 5.174 4.556 -0.001 0.000 0.365 185 H C -1.564 173.616 175.328 -0.246 0.000 1.197 185 H CA -0.564 55.449 56.048 -0.059 0.000 1.131 185 H CB 2.326 32.010 29.762 -0.130 0.000 1.849 185 H HN 0.169 nan 8.280 nan 0.000 0.555 186 D N 1.374 121.461 120.400 -0.523 0.000 2.421 186 D HA 0.205 4.844 4.640 -0.001 0.000 0.254 186 D C -1.326 174.662 176.300 -0.521 0.000 1.238 186 D CA -0.263 53.496 54.000 -0.401 0.000 0.919 186 D CB 0.133 40.741 40.800 -0.320 0.000 1.152 186 D HN 0.228 nan 8.370 nan 0.000 0.552 187 Y N 1.277 121.526 120.300 -0.086 0.000 2.485 187 Y HA 0.591 5.141 4.550 -0.001 0.000 0.345 187 Y C -0.001 175.865 175.900 -0.057 0.000 0.998 187 Y CA -0.958 57.056 58.100 -0.143 0.000 1.059 187 Y CB 2.271 40.388 38.460 -0.571 0.000 1.234 187 Y HN 0.052 nan 8.280 nan 0.000 0.461 188 V N 2.311 122.263 119.914 0.063 0.000 2.531 188 V HA 0.459 4.578 4.120 -0.001 0.000 0.301 188 V C -0.538 175.698 176.094 0.237 0.000 1.034 188 V CA -0.774 61.559 62.300 0.056 0.000 0.865 188 V CB 2.021 33.652 31.823 -0.320 0.000 0.995 188 V HN 0.821 nan 8.190 nan 0.000 0.424 189 T N 6.360 121.074 114.554 0.267 0.000 2.794 189 T HA 0.623 4.972 4.350 -0.001 0.000 0.280 189 T C -0.324 174.395 174.700 0.031 0.000 0.987 189 T CA -0.317 61.885 62.100 0.169 0.000 0.993 189 T CB 0.890 69.904 68.868 0.243 0.000 0.939 189 T HN 0.357 nan 8.240 nan 0.000 0.449 190 L N 4.044 125.213 121.223 -0.090 0.000 2.275 190 L HA 0.620 4.960 4.340 -0.001 0.000 0.288 190 L C -0.642 176.235 176.870 0.013 0.000 1.046 190 L CA -0.965 53.805 54.840 -0.117 0.000 0.805 190 L CB 1.038 42.779 42.059 -0.531 0.000 1.193 190 L HN 0.353 nan 8.230 nan 0.000 0.426 191 L N 3.409 124.762 121.223 0.217 0.000 2.356 191 L HA 0.763 5.102 4.340 -0.001 0.000 0.277 191 L C -0.343 176.780 176.870 0.420 0.000 0.996 191 L CA 0.436 55.426 54.840 0.249 0.000 0.822 191 L CB 2.072 44.271 42.059 0.233 0.000 1.256 191 L HN 0.632 nan 8.230 nan 0.000 0.413 192 T N 3.155 117.882 114.554 0.288 0.000 2.647 192 T HA 0.573 4.922 4.350 -0.001 0.000 0.295 192 T C -0.958 173.674 174.700 -0.114 0.000 1.126 192 T CA -0.327 61.908 62.100 0.226 0.000 1.040 192 T CB 0.716 69.777 68.868 0.322 0.000 1.472 192 T HN 0.728 nan 8.240 nan 0.000 0.500 193 C N 0.994 120.107 119.300 -0.311 0.000 2.362 193 C HA 0.951 5.410 4.460 -0.001 0.000 0.363 193 C C 0.506 175.420 174.990 -0.127 0.000 1.220 193 C CA -0.237 58.563 59.018 -0.363 0.000 2.379 193 C CB 0.996 28.384 27.740 -0.587 0.000 2.351 193 C HN 0.955 nan 8.230 nan 0.000 0.582 194 T N 1.020 115.528 114.554 -0.077 0.000 2.775 194 T HA 0.472 4.821 4.350 -0.001 0.000 0.320 194 T C -3.002 171.712 174.700 0.023 0.000 1.597 194 T CA -0.549 61.548 62.100 -0.004 0.000 1.022 194 T CB 1.462 70.336 68.868 0.010 0.000 1.485 194 T HN 0.403 nan 8.240 nan 0.000 0.494 195 P HA 0.228 nan 4.420 nan 0.000 0.275 195 P C -1.053 176.284 177.300 0.061 0.000 1.266 195 P CA -0.363 62.757 63.100 0.033 0.000 0.793 195 P CB 0.086 31.795 31.700 0.015 0.000 1.074 196 Y N 1.730 122.012 120.300 -0.029 0.000 2.721 196 Y HA -0.020 4.529 4.550 -0.001 0.000 0.329 196 Y C 1.300 177.185 175.900 -0.024 0.000 1.211 196 Y CA 0.661 58.746 58.100 -0.024 0.000 1.512 196 Y CB -0.321 38.129 38.460 -0.017 0.000 1.249 196 Y HN 0.283 nan 8.280 nan 0.000 0.549 197 M N 4.416 123.684 119.600 -0.552 0.000 2.908 197 M HA -0.323 4.156 4.480 -0.001 0.000 0.191 197 M C 0.094 176.268 176.300 -0.211 0.000 0.619 197 M CA 1.102 56.126 55.300 -0.460 0.000 0.709 197 M CB -2.164 30.111 32.600 -0.542 0.000 2.554 197 M HN 0.801 nan 8.290 nan 0.000 0.356 198 I N -1.453 119.035 120.570 -0.136 0.000 3.570 198 I HA 0.086 4.256 4.170 -0.001 0.000 0.270 198 I C 0.933 177.009 176.117 -0.069 0.000 1.162 198 I CA 0.382 61.638 61.300 -0.073 0.000 1.413 198 I CB 0.150 38.133 38.000 -0.027 0.000 1.437 198 I HN 0.274 nan 8.210 nan 0.000 0.457 199 N N 1.010 119.669 118.700 -0.070 0.000 2.829 199 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 199 N C 1.042 176.492 175.510 -0.099 0.000 1.090 199 N CA 1.336 54.314 53.050 -0.120 0.000 0.781 199 N CB -1.616 36.761 38.487 -0.182 0.000 1.124 199 N HN 0.539 nan 8.380 nan 0.000 0.559 200 T N -4.361 110.189 114.554 -0.006 0.000 3.055 200 T HA 0.015 4.365 4.350 -0.001 0.000 0.265 200 T C 0.657 175.241 174.700 -0.194 0.000 1.111 200 T CA 1.091 63.167 62.100 -0.040 0.000 1.118 200 T CB 0.188 69.095 68.868 0.065 0.000 0.909 200 T HN 0.462 nan 8.240 nan 0.000 0.501 201 H N -0.176 118.847 119.070 -0.078 0.000 2.927 201 H HA 0.792 5.347 4.556 -0.001 0.000 0.316 201 H C -0.293 174.983 175.328 -0.087 0.000 1.403 201 H CA -1.093 54.918 56.048 -0.060 0.000 1.288 201 H CB 1.092 30.829 29.762 -0.041 0.000 1.944 201 H HN -0.105 nan 8.280 nan 0.000 0.629 202 R N 0.873 121.425 120.500 0.087 0.000 2.621 202 R HA 0.365 4.704 4.340 -0.001 0.000 0.292 202 R C -1.353 174.977 176.300 0.051 0.000 0.969 202 R CA -1.094 55.023 56.100 0.029 0.000 0.887 202 R CB 2.169 32.514 30.300 0.075 0.000 1.180 202 R HN 0.410 nan 8.270 nan 0.000 0.450 203 L N 2.982 124.224 121.223 0.031 0.000 2.275 203 L HA 0.442 4.782 4.340 -0.001 0.000 0.288 203 L C -1.280 175.614 176.870 0.040 0.000 1.046 203 L CA -0.503 54.353 54.840 0.028 0.000 0.805 203 L CB 0.874 42.941 42.059 0.012 0.000 1.193 203 L HN 0.376 nan 8.230 nan 0.000 0.426 204 L N 6.520 127.762 121.223 0.031 0.000 2.316 204 L HA 0.484 4.824 4.340 -0.001 0.000 0.280 204 L C -0.599 176.274 176.870 0.005 0.000 1.006 204 L CA -0.226 54.634 54.840 0.033 0.000 0.836 204 L CB 1.773 43.860 42.059 0.048 0.000 1.221 204 L HN 0.301 nan 8.230 nan 0.000 0.418 205 V N 4.221 124.122 119.914 -0.022 0.000 2.311 205 V HA 0.471 4.590 4.120 -0.001 0.000 0.275 205 V C 0.244 176.355 176.094 0.029 0.000 1.022 205 V CA -0.667 61.617 62.300 -0.026 0.000 0.830 205 V CB 1.226 32.985 31.823 -0.107 0.000 1.012 205 V HN 0.652 nan 8.190 nan 0.000 0.452 206 R N 3.372 123.913 120.500 0.068 0.000 2.294 206 R HA 0.689 5.028 4.340 -0.001 0.000 0.319 206 R C 0.071 176.506 176.300 0.224 0.000 0.984 206 R CA -0.270 55.891 56.100 0.102 0.000 0.861 206 R CB 1.588 31.839 30.300 -0.081 0.000 1.104 206 R HN 0.811 nan 8.270 nan 0.000 0.451 207 G N 2.340 111.368 108.800 0.380 0.000 2.448 207 G HA2 0.229 4.188 3.960 -0.001 0.000 0.324 207 G HA3 0.229 4.188 3.960 -0.001 0.000 0.324 207 G C -1.507 173.675 174.900 0.469 0.000 1.203 207 G CA -0.372 44.926 45.100 0.330 0.000 0.954 207 G HN 0.623 nan 8.290 nan 0.000 0.480 208 H N 0.968 120.193 119.070 0.257 0.000 2.479 208 H HA 0.452 5.007 4.556 -0.001 0.000 0.335 208 H C 0.227 175.480 175.328 -0.124 0.000 1.142 208 H CA -0.745 55.353 56.048 0.084 0.000 1.234 208 H CB 1.765 31.472 29.762 -0.091 0.000 1.503 208 H HN 0.466 nan 8.280 nan 0.000 0.510 209 R N 3.277 123.465 120.500 -0.520 0.000 2.585 209 R HA 0.143 4.482 4.340 -0.001 0.000 0.275 209 R C -0.347 175.792 176.300 -0.268 0.000 1.018 209 R CA 0.271 55.898 56.100 -0.787 0.000 1.072 209 R CB -0.463 29.436 30.300 -0.669 0.000 0.953 209 R HN 0.622 nan 8.270 nan 0.000 0.419 210 I N 0.566 120.934 120.570 -0.337 0.000 2.969 210 I HA 0.641 4.810 4.170 -0.001 0.000 0.307 210 I C -2.432 173.616 176.117 -0.116 0.000 1.149 210 I CA -3.226 57.982 61.300 -0.154 0.000 1.008 210 I CB 2.426 40.349 38.000 -0.128 0.000 1.232 210 I HN 0.471 nan 8.210 nan 0.000 0.435 211 P HA 0.183 nan 4.420 nan 0.000 0.269 211 P C -1.673 175.693 177.300 0.110 0.000 1.209 211 P CA 0.495 63.599 63.100 0.007 0.000 0.776 211 P CB 0.081 31.782 31.700 0.002 0.000 0.876 212 Y N 1.625 121.897 120.300 -0.046 0.000 2.424 212 Y HA 0.461 5.011 4.550 -0.001 0.000 0.323 212 Y C -1.714 174.181 175.900 -0.008 0.000 1.174 212 Y CA -0.686 57.409 58.100 -0.007 0.000 1.060 212 Y CB 0.771 39.247 38.460 0.027 0.000 1.314 212 Y HN 0.192 nan 8.280 nan 0.000 0.439 213 V N 0.000 119.585 119.914 -0.548 0.000 2.409 213 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 213 V CA 0.000 61.976 62.300 -0.541 0.000 1.235 213 V CB 0.000 31.679 31.823 -0.240 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556