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 3hvy_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXLEFTKRSL XNKYNINERV LELYERALND VEKEFKYYDE IREYNQLKVL DATA SEQUENCE KAFQEERISE SHFTNSSGYG YNDIGRDSLD RVYANIFNTE SAFVRPHFVN DATA SEQUENCE GTHAIGAALF GNLRPNDTXX SICGXPYDTL HDIIGXDDSK KVGSLREYGV DATA SEQUENCE KYKXVDLKDG KVDINTVKEE LKKDDSIKLI HIQRSTGYGW RKSLRIAEIA DATA SEQUENCE EIIKSIREVN ENVIVFVDNC YGEFVEEKEP TDVGADIIAG SLIKNIGGGI DATA SEQUENCE ATTGGYIAGK EEYVTQATFR VTVPGIGGEC GSTFGVXRSL YEGLFXAPHV DATA SEQUENCE TIEAVKGAVF CARIXELAGF DVLPKYNDKR TDIIQAIKFN DEKKLIDFIK DATA SEQUENCE GIQTASPVDS FVQCEAWXXX XYEDKVIXAA GTFVQGASIE LSADAPIREP DATA SEQUENCE YIGYLQGGLT FDHAKLGVLI ALSKLI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.947 174.900 0.078 0.000 0.946 0 G CA 0.000 45.132 45.100 0.054 0.000 0.502 3 E N 1.569 121.794 120.200 0.042 0.000 2.118 3 E HA -0.187 4.164 4.350 0.001 0.000 0.195 3 E C 1.805 178.427 176.600 0.037 0.000 0.992 3 E CA 2.305 58.728 56.400 0.039 0.000 0.804 3 E CB -0.804 28.916 29.700 0.033 0.000 0.741 3 E HN 0.634 nan 8.360 nan 0.000 0.458 4 F N 1.463 121.433 119.950 0.034 0.000 2.234 4 F HA -0.066 4.462 4.527 0.001 0.000 0.299 4 F C 3.013 178.835 175.800 0.037 0.000 1.087 4 F CA 2.188 60.208 58.000 0.032 0.000 1.340 4 F CB -1.381 37.636 39.000 0.029 0.000 1.031 4 F HN 0.372 nan 8.300 nan 0.000 0.500 5 T N -1.162 113.414 114.554 0.037 0.000 2.708 5 T HA -0.164 4.187 4.350 0.001 0.000 0.266 5 T C 2.056 176.776 174.700 0.035 0.000 1.037 5 T CA 1.673 63.793 62.100 0.033 0.000 1.146 5 T CB -0.476 68.408 68.868 0.027 0.000 0.865 5 T HN 0.600 nan 8.240 nan 0.000 0.435 6 K N 1.095 121.519 120.400 0.040 0.000 2.026 6 K HA -0.168 4.153 4.320 0.001 0.000 0.208 6 K C 2.833 179.460 176.600 0.045 0.000 1.048 6 K CA 1.608 57.921 56.287 0.043 0.000 0.929 6 K CB -0.246 32.286 32.500 0.054 0.000 0.713 6 K HN 0.256 nan 8.250 nan 0.000 0.439 7 R N 0.808 121.333 120.500 0.042 0.000 2.083 7 R HA -0.139 4.202 4.340 0.001 0.000 0.237 7 R C 2.281 178.607 176.300 0.045 0.000 1.137 7 R CA 2.350 58.473 56.100 0.038 0.000 0.951 7 R CB -1.818 28.500 30.300 0.031 0.000 0.851 7 R HN 0.456 nan 8.270 nan 0.000 0.434 8 S N -0.328 115.405 115.700 0.055 0.000 2.368 8 S HA 0.055 4.526 4.470 0.001 0.000 0.225 8 S C 1.225 175.911 174.600 0.143 0.000 1.030 8 S CA 0.718 58.965 58.200 0.079 0.000 0.999 8 S CB -0.399 62.856 63.200 0.092 0.000 0.844 8 S HN 0.484 nan 8.310 nan 0.000 0.459 12 K N 0.387 120.732 120.400 -0.091 0.000 2.137 12 K HA 0.166 4.487 4.320 0.001 0.000 0.202 12 K C 1.225 177.558 176.600 -0.444 0.000 1.052 12 K CA 1.182 57.288 56.287 -0.302 0.000 0.961 12 K CB -0.691 31.548 32.500 -0.434 0.000 0.741 12 K HN 0.318 nan 8.250 nan 0.000 0.452 13 Y N 0.478 120.772 120.300 -0.009 0.000 2.467 13 Y HA 0.246 4.796 4.550 0.001 0.000 0.250 13 Y C 0.396 176.290 175.900 -0.010 0.000 1.155 13 Y CA -0.811 57.281 58.100 -0.013 0.000 1.249 13 Y CB 0.440 38.887 38.460 -0.021 0.000 1.146 13 Y HN 0.287 nan 8.280 nan 0.000 0.524 14 N N 1.080 119.832 118.700 0.087 0.000 2.727 14 N HA -0.225 4.516 4.740 0.001 0.000 0.249 14 N C -0.502 175.052 175.510 0.074 0.000 1.048 14 N CA 0.778 53.865 53.050 0.061 0.000 0.714 14 N CB -1.371 37.138 38.487 0.037 0.000 0.959 14 N HN 0.384 nan 8.380 nan 0.000 0.544 15 I N 1.184 121.808 120.570 0.090 0.000 2.529 15 I HA -0.016 4.155 4.170 0.001 0.000 0.284 15 I C 0.998 177.149 176.117 0.057 0.000 1.082 15 I CA -0.320 61.020 61.300 0.066 0.000 1.406 15 I CB 0.550 38.578 38.000 0.046 0.000 1.405 15 I HN 0.229 nan 8.210 nan 0.000 0.548 16 N N 4.265 122.999 118.700 0.056 0.000 2.518 16 N HA 0.237 4.978 4.740 0.001 0.000 0.284 16 N C 0.347 175.892 175.510 0.058 0.000 1.230 16 N CA -0.769 52.312 53.050 0.052 0.000 0.941 16 N CB 0.705 39.222 38.487 0.049 0.000 1.219 16 N HN 0.357 nan 8.380 nan 0.000 0.560 17 E N -0.513 119.719 120.200 0.054 0.000 2.153 17 E HA -0.191 4.160 4.350 0.001 0.000 0.194 17 E C 1.739 178.377 176.600 0.064 0.000 0.988 17 E CA 0.624 57.059 56.400 0.059 0.000 0.811 17 E CB -0.173 29.555 29.700 0.047 0.000 0.746 17 E HN 0.501 nan 8.360 nan 0.000 0.466 18 R N 0.652 121.187 120.500 0.057 0.000 2.073 18 R HA -0.096 4.245 4.340 0.001 0.000 0.234 18 R C 2.500 178.846 176.300 0.077 0.000 1.134 18 R CA 1.272 57.406 56.100 0.058 0.000 0.952 18 R CB -1.152 29.177 30.300 0.048 0.000 0.850 18 R HN 0.150 nan 8.270 nan 0.000 0.433 19 V N 1.179 121.145 119.914 0.085 0.000 2.343 19 V HA -0.147 3.974 4.120 0.001 0.000 0.247 19 V C 2.510 178.692 176.094 0.148 0.000 1.051 19 V CA 2.136 64.501 62.300 0.107 0.000 1.036 19 V CB -0.498 31.381 31.823 0.094 0.000 0.654 19 V HN 0.398 nan 8.190 nan 0.000 0.451 20 L N 0.181 121.487 121.223 0.137 0.000 2.131 20 L HA -0.152 4.189 4.340 0.001 0.000 0.210 20 L C 2.960 179.958 176.870 0.213 0.000 1.092 20 L CA 1.809 56.771 54.840 0.203 0.000 0.759 20 L CB -0.950 41.200 42.059 0.152 0.000 0.903 20 L HN 0.539 nan 8.230 nan 0.000 0.435 21 E N 0.688 120.968 120.200 0.132 0.000 2.072 21 E HA -0.155 4.196 4.350 0.001 0.000 0.191 21 E C 2.059 178.713 176.600 0.091 0.000 0.985 21 E CA 1.223 57.678 56.400 0.093 0.000 0.801 21 E CB -0.774 28.961 29.700 0.058 0.000 0.750 21 E HN 0.505 nan 8.360 nan 0.000 0.452 22 L N -0.994 120.292 121.223 0.106 0.000 2.083 22 L HA -0.108 4.233 4.340 0.001 0.000 0.209 22 L C 2.779 179.731 176.870 0.136 0.000 1.083 22 L CA 1.747 56.638 54.840 0.084 0.000 0.752 22 L CB -0.448 41.656 42.059 0.075 0.000 0.899 22 L HN 0.542 nan 8.230 nan 0.000 0.433 23 Y N 1.569 121.935 120.300 0.110 0.000 2.128 23 Y HA -0.345 4.206 4.550 0.002 0.000 0.284 23 Y C 2.635 178.655 175.900 0.201 0.000 1.154 23 Y CA 2.242 60.478 58.100 0.228 0.000 1.149 23 Y CB -0.764 37.824 38.460 0.213 0.000 0.976 23 Y HN 0.255 nan 8.280 nan 0.000 0.505 24 E N 1.000 121.132 120.200 -0.112 0.000 2.051 24 E HA -0.202 4.149 4.350 0.001 0.000 0.192 24 E C 2.197 178.718 176.600 -0.131 0.000 0.991 24 E CA 1.801 58.063 56.400 -0.229 0.000 0.799 24 E CB -0.741 28.911 29.700 -0.081 0.000 0.748 24 E HN 0.697 nan 8.360 nan 0.000 0.449 25 R N -0.196 120.271 120.500 -0.055 0.000 2.073 25 R HA 0.069 4.409 4.340 0.001 0.000 0.234 25 R C 2.875 179.132 176.300 -0.073 0.000 1.134 25 R CA 1.273 57.339 56.100 -0.058 0.000 0.952 25 R CB -0.424 29.849 30.300 -0.045 0.000 0.850 25 R HN 0.428 nan 8.270 nan 0.000 0.433 26 A N 1.244 124.034 122.820 -0.049 0.000 1.908 26 A HA -0.181 4.140 4.320 0.001 0.000 0.218 26 A C 2.116 179.721 177.584 0.034 0.000 1.181 26 A CA 1.217 53.219 52.037 -0.059 0.000 0.627 26 A CB -0.524 18.398 19.000 -0.130 0.000 0.818 26 A HN 0.223 nan 8.150 nan 0.000 0.445 27 L N 0.338 121.607 121.223 0.075 0.000 2.017 27 L HA -0.173 4.168 4.340 0.001 0.000 0.208 27 L C 1.999 178.799 176.870 -0.116 0.000 1.073 27 L CA 2.091 56.928 54.840 -0.005 0.000 0.745 27 L CB -0.650 41.304 42.059 -0.174 0.000 0.894 27 L HN 0.345 nan 8.230 nan 0.000 0.432 28 N N -0.096 118.541 118.700 -0.105 0.000 2.120 28 N HA -0.184 4.556 4.740 0.001 0.000 0.188 28 N C 1.468 176.929 175.510 -0.081 0.000 1.024 28 N CA 1.574 54.570 53.050 -0.090 0.000 0.852 28 N CB -0.465 37.981 38.487 -0.069 0.000 1.003 28 N HN 0.389 nan 8.380 nan 0.000 0.424 29 D N 0.108 120.458 120.400 -0.082 0.000 2.178 29 D HA -0.095 4.546 4.640 0.001 0.000 0.201 29 D C 1.770 178.080 176.300 0.015 0.000 0.980 29 D CA 0.694 54.663 54.000 -0.052 0.000 0.842 29 D CB -0.027 40.669 40.800 -0.174 0.000 0.948 29 D HN 0.290 nan 8.370 nan 0.000 0.472 30 V N -2.017 117.840 119.914 -0.095 0.000 3.647 30 V HA 0.096 4.217 4.120 0.001 0.000 0.279 30 V C 1.785 177.655 176.094 -0.374 0.000 1.314 30 V CA 0.521 62.727 62.300 -0.156 0.000 1.125 30 V CB 0.377 32.024 31.823 -0.294 0.000 0.907 30 V HN -0.076 nan 8.190 nan 0.000 0.434 31 E N 1.394 121.434 120.200 -0.266 0.000 2.085 31 E HA -0.209 4.141 4.350 0.001 0.000 0.194 31 E C 2.515 179.097 176.600 -0.030 0.000 0.994 31 E CA 2.319 58.609 56.400 -0.184 0.000 0.801 31 E CB -0.413 29.230 29.700 -0.095 0.000 0.743 31 E HN 0.971 nan 8.360 nan 0.000 0.453 32 K N 0.754 121.148 120.400 -0.010 0.000 2.097 32 K HA -0.107 4.214 4.320 0.001 0.000 0.205 32 K C 2.017 178.649 176.600 0.054 0.000 1.050 32 K CA 1.651 57.950 56.287 0.021 0.000 0.938 32 K CB -0.775 31.722 32.500 -0.006 0.000 0.718 32 K HN 0.359 nan 8.250 nan 0.000 0.442 33 E N -0.071 120.168 120.200 0.065 0.000 2.058 33 E HA -0.105 4.246 4.350 0.001 0.000 0.194 33 E C 1.909 178.738 176.600 0.381 0.000 0.997 33 E CA 1.028 57.508 56.400 0.133 0.000 0.801 33 E CB -0.481 29.369 29.700 0.250 0.000 0.746 33 E HN 0.548 nan 8.360 nan 0.000 0.450 34 F N 1.539 121.585 119.950 0.159 0.000 2.126 34 F HA -0.140 4.388 4.527 0.002 0.000 0.299 34 F C 2.212 178.073 175.800 0.101 0.000 1.096 34 F CA 0.968 59.060 58.000 0.153 0.000 1.255 34 F CB -0.626 38.379 39.000 0.008 0.000 0.997 34 F HN 0.025 nan 8.300 nan 0.000 0.479 35 K N -1.245 119.303 120.400 0.247 0.000 2.148 35 K HA -0.226 4.095 4.320 0.001 0.000 0.204 35 K C 2.044 178.692 176.600 0.081 0.000 1.050 35 K CA 1.446 57.809 56.287 0.127 0.000 0.942 35 K CB -0.589 31.962 32.500 0.085 0.000 0.724 35 K HN 0.297 nan 8.250 nan 0.000 0.446 36 Y N 0.371 120.621 120.300 -0.083 0.000 2.181 36 Y HA -0.287 4.264 4.550 0.001 0.000 0.288 36 Y C 1.736 177.490 175.900 -0.243 0.000 1.146 36 Y CA 1.521 59.492 58.100 -0.215 0.000 1.164 36 Y CB -0.226 38.017 38.460 -0.362 0.000 0.982 36 Y HN -0.000 nan 8.280 nan 0.000 0.515 37 Y N 0.591 120.969 120.300 0.129 0.000 2.293 37 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 37 Y C 2.189 178.029 175.900 -0.101 0.000 1.137 37 Y CA 1.389 59.478 58.100 -0.017 0.000 1.202 37 Y CB -0.683 37.785 38.460 0.014 0.000 0.990 37 Y HN 0.195 nan 8.280 nan 0.000 0.537 38 D N 0.117 120.542 120.400 0.042 0.000 2.178 38 D HA -0.148 4.493 4.640 0.001 0.000 0.201 38 D C 1.815 178.088 176.300 -0.045 0.000 0.980 38 D CA 1.255 55.248 54.000 -0.012 0.000 0.842 38 D CB -0.181 40.620 40.800 0.002 0.000 0.948 38 D HN 0.492 nan 8.370 nan 0.000 0.472 39 E N 0.170 120.312 120.200 -0.096 0.000 2.077 39 E HA -0.098 4.253 4.350 0.001 0.000 0.193 39 E C 2.327 178.862 176.600 -0.107 0.000 0.989 39 E CA 0.483 56.810 56.400 -0.121 0.000 0.800 39 E CB 0.009 29.586 29.700 -0.204 0.000 0.746 39 E HN 0.300 nan 8.360 nan 0.000 0.452 40 I N 0.741 121.214 120.570 -0.162 0.000 2.252 40 I HA -0.260 3.911 4.170 0.001 0.000 0.245 40 I C 2.739 178.872 176.117 0.027 0.000 1.102 40 I CA 0.948 62.208 61.300 -0.068 0.000 1.385 40 I CB -0.218 37.737 38.000 -0.076 0.000 1.064 40 I HN 0.040 nan 8.210 nan 0.000 0.414 41 R N 1.090 121.585 120.500 -0.009 0.000 2.081 41 R HA -0.244 4.097 4.340 0.001 0.000 0.235 41 R C 2.251 178.513 176.300 -0.063 0.000 1.131 41 R CA 1.918 57.990 56.100 -0.046 0.000 0.960 41 R CB -0.196 30.061 30.300 -0.072 0.000 0.856 41 R HN 0.383 nan 8.270 nan 0.000 0.436 42 E N -0.692 119.488 120.200 -0.032 0.000 2.077 42 E HA -0.264 4.087 4.350 0.001 0.000 0.193 42 E C 1.755 178.339 176.600 -0.028 0.000 0.989 42 E CA 1.348 57.727 56.400 -0.035 0.000 0.800 42 E CB -0.288 29.404 29.700 -0.012 0.000 0.746 42 E HN 0.438 nan 8.360 nan 0.000 0.452 43 Y N 1.847 122.092 120.300 -0.092 0.000 2.097 43 Y HA -0.246 4.304 4.550 0.001 0.000 0.282 43 Y C 1.998 177.842 175.900 -0.093 0.000 1.152 43 Y CA 2.237 60.289 58.100 -0.079 0.000 1.136 43 Y CB -0.362 38.056 38.460 -0.070 0.000 0.975 43 Y HN 0.100 nan 8.280 nan 0.000 0.498 44 N N 0.206 118.841 118.700 -0.108 0.000 2.188 44 N HA -0.187 4.554 4.740 0.001 0.000 0.184 44 N C 1.828 177.100 175.510 -0.397 0.000 1.018 44 N CA 1.420 54.327 53.050 -0.238 0.000 0.858 44 N CB -0.535 37.889 38.487 -0.106 0.000 0.989 44 N HN 0.491 nan 8.380 nan 0.000 0.426 45 Q N 0.761 120.353 119.800 -0.346 0.000 2.084 45 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 45 Q C 1.944 177.751 176.000 -0.322 0.000 0.978 45 Q CA 1.016 56.580 55.803 -0.398 0.000 0.844 45 Q CB -0.405 28.140 28.738 -0.323 0.000 0.898 45 Q HN 0.286 nan 8.270 nan 0.000 0.426 46 L N 0.724 121.787 121.223 -0.267 0.000 2.046 46 L HA -0.117 4.224 4.340 0.001 0.000 0.208 46 L C 2.198 178.924 176.870 -0.240 0.000 1.077 46 L CA 2.247 56.958 54.840 -0.216 0.000 0.747 46 L CB -0.718 41.218 42.059 -0.204 0.000 0.896 46 L HN 0.286 nan 8.230 nan 0.000 0.432 47 K N -1.095 119.077 120.400 -0.380 0.000 2.074 47 K HA -0.168 4.153 4.320 0.001 0.000 0.209 47 K C 1.797 178.314 176.600 -0.138 0.000 1.048 47 K CA 2.099 58.203 56.287 -0.305 0.000 0.926 47 K CB -0.176 32.087 32.500 -0.396 0.000 0.713 47 K HN 0.298 nan 8.250 nan 0.000 0.444 48 V N 1.235 121.058 119.914 -0.152 0.000 2.323 48 V HA -0.204 3.917 4.120 0.001 0.000 0.244 48 V C 2.256 178.466 176.094 0.194 0.000 1.041 48 V CA 1.425 63.725 62.300 0.000 0.000 1.025 48 V CB -0.457 31.276 31.823 -0.149 0.000 0.656 48 V HN 0.371 nan 8.190 nan 0.000 0.451 49 L N 0.459 121.736 121.223 0.091 0.000 2.012 49 L HA -0.201 4.140 4.340 0.001 0.000 0.210 49 L C 2.399 179.363 176.870 0.157 0.000 1.073 49 L CA 2.030 56.975 54.840 0.175 0.000 0.748 49 L CB -0.782 41.342 42.059 0.108 0.000 0.891 49 L HN 0.221 nan 8.230 nan 0.000 0.431 50 K N -0.624 119.818 120.400 0.070 0.000 2.057 50 K HA -0.136 4.185 4.320 0.001 0.000 0.207 50 K C 2.077 178.732 176.600 0.091 0.000 1.049 50 K CA 1.347 57.666 56.287 0.055 0.000 0.931 50 K CB -0.429 32.072 32.500 0.001 0.000 0.714 50 K HN 0.508 nan 8.250 nan 0.000 0.440 51 A N 1.083 123.969 122.820 0.110 0.000 1.908 51 A HA -0.169 4.152 4.320 0.001 0.000 0.218 51 A C 1.968 179.625 177.584 0.122 0.000 1.181 51 A CA 1.324 53.418 52.037 0.096 0.000 0.627 51 A CB -0.746 18.300 19.000 0.076 0.000 0.818 51 A HN 0.177 nan 8.150 nan 0.000 0.445 52 F N 0.273 120.254 119.950 0.052 0.000 2.095 52 F HA -0.239 4.289 4.527 0.002 0.000 0.298 52 F C 2.849 178.640 175.800 -0.015 0.000 1.104 52 F CA 2.198 60.222 58.000 0.040 0.000 1.232 52 F CB -0.441 38.587 39.000 0.048 0.000 0.987 52 F HN 0.311 nan 8.300 nan 0.000 0.475 53 Q N -0.393 119.520 119.800 0.189 0.000 2.119 53 Q HA -0.186 4.154 4.340 0.001 0.000 0.201 53 Q C 1.975 178.003 176.000 0.046 0.000 0.972 53 Q CA 1.490 57.344 55.803 0.086 0.000 0.847 53 Q CB -0.316 28.461 28.738 0.065 0.000 0.903 53 Q HN 0.532 nan 8.270 nan 0.000 0.433 54 E N 0.644 120.872 120.200 0.045 0.000 2.208 54 E HA -0.172 4.179 4.350 0.001 0.000 0.193 54 E C 1.352 177.958 176.600 0.009 0.000 0.988 54 E CA 0.696 57.111 56.400 0.025 0.000 0.828 54 E CB 0.163 29.879 29.700 0.027 0.000 0.763 54 E HN 0.145 nan 8.360 nan 0.000 0.478 55 E N 0.796 120.989 120.200 -0.011 0.000 2.479 55 E HA 0.019 4.370 4.350 0.001 0.000 0.193 55 E C -0.489 176.067 176.600 -0.075 0.000 1.049 55 E CA -0.029 56.342 56.400 -0.048 0.000 0.870 55 E CB -0.162 29.484 29.700 -0.090 0.000 0.944 55 E HN 0.019 nan 8.360 nan 0.000 0.492 56 R N 0.523 121.000 120.500 -0.039 0.000 3.333 56 R HA -0.167 4.174 4.340 0.001 0.000 0.256 56 R C -0.475 175.774 176.300 -0.085 0.000 1.010 56 R CA 0.406 56.490 56.100 -0.026 0.000 0.680 56 R CB -1.902 28.406 30.300 0.014 0.000 1.102 56 R HN 0.201 nan 8.270 nan 0.000 0.440 57 I N 1.170 121.624 120.570 -0.193 0.000 2.683 57 I HA -0.029 4.142 4.170 0.001 0.000 0.286 57 I C 1.467 177.495 176.117 -0.149 0.000 1.175 57 I CA 0.788 61.856 61.300 -0.386 0.000 1.429 57 I CB 0.626 38.422 38.000 -0.340 0.000 1.371 57 I HN 0.422 nan 8.210 nan 0.000 0.569 58 S N 3.297 118.975 115.700 -0.036 0.000 2.732 58 S HA 0.594 5.065 4.470 0.001 0.000 0.293 58 S C 0.836 175.119 174.600 -0.529 0.000 1.159 58 S CA -0.076 58.021 58.200 -0.172 0.000 0.847 58 S CB 1.478 64.628 63.200 -0.084 0.000 1.169 58 S HN 0.597 nan 8.310 nan 0.000 0.501 59 E N 0.885 120.809 120.200 -0.460 0.000 2.171 59 E HA -0.128 4.223 4.350 0.001 0.000 0.197 59 E C 1.978 178.283 176.600 -0.491 0.000 0.997 59 E CA 2.084 58.158 56.400 -0.544 0.000 0.810 59 E CB -1.478 28.135 29.700 -0.145 0.000 0.738 59 E HN 1.017 nan 8.360 nan 0.000 0.467 60 S N -0.384 115.096 115.700 -0.367 0.000 2.507 60 S HA -0.100 4.371 4.470 0.001 0.000 0.235 60 S C 1.626 175.975 174.600 -0.419 0.000 0.988 60 S CA 1.072 59.076 58.200 -0.327 0.000 0.944 60 S CB -0.489 62.531 63.200 -0.300 0.000 0.762 60 S HN 0.784 nan 8.310 nan 0.000 0.526 61 H N 0.127 118.961 119.070 -0.395 0.000 2.551 61 H HA 0.267 4.824 4.556 0.001 0.000 0.266 61 H C -0.339 174.965 175.328 -0.039 0.000 0.977 61 H CA 0.303 56.192 56.048 -0.264 0.000 1.163 61 H CB -0.110 29.385 29.762 -0.445 0.000 1.381 61 H HN 0.398 nan 8.280 nan 0.000 0.581 62 F N 2.202 122.179 119.950 0.045 0.000 2.573 62 F HA 0.153 4.681 4.527 0.001 0.000 0.349 62 F C 0.915 176.750 175.800 0.058 0.000 1.213 62 F CA -1.207 56.839 58.000 0.077 0.000 1.300 62 F CB -1.296 37.733 39.000 0.047 0.000 1.661 62 F HN -0.057 nan 8.300 nan 0.000 0.616 63 T N -2.265 112.425 114.554 0.227 0.000 2.828 63 T HA 0.222 4.573 4.350 0.001 0.000 0.290 63 T C 0.342 175.109 174.700 0.111 0.000 1.019 63 T CA -0.607 61.566 62.100 0.122 0.000 1.031 63 T CB 1.321 70.242 68.868 0.088 0.000 1.001 63 T HN 0.281 nan 8.240 nan 0.000 0.531 64 N N 0.569 119.306 118.700 0.062 0.000 2.672 64 N HA 0.202 4.943 4.740 0.001 0.000 0.295 64 N C -0.452 175.063 175.510 0.009 0.000 1.924 64 N CA -0.468 52.608 53.050 0.044 0.000 0.851 64 N CB 0.340 38.854 38.487 0.045 0.000 1.281 64 N HN 0.805 nan 8.380 nan 0.000 0.494 65 S N -0.445 115.248 115.700 -0.011 0.000 2.584 65 S HA 0.598 5.069 4.470 0.001 0.000 0.270 65 S C 0.478 175.032 174.600 -0.077 0.000 1.346 65 S CA -0.467 57.710 58.200 -0.038 0.000 1.018 65 S CB 1.125 64.300 63.200 -0.041 0.000 0.899 65 S HN 0.425 nan 8.310 nan 0.000 0.542 66 S N 0.731 116.390 115.700 -0.069 0.000 2.704 66 S HA 0.883 5.354 4.470 0.001 0.000 0.296 66 S C 0.811 175.358 174.600 -0.088 0.000 1.138 66 S CA -0.319 57.831 58.200 -0.083 0.000 0.875 66 S CB 0.650 63.817 63.200 -0.055 0.000 1.151 66 S HN 2.174 nan 8.310 nan 0.000 0.500 67 G N 1.082 109.821 108.800 -0.102 0.000 2.672 67 G HA2 -0.356 3.605 3.960 0.001 0.000 0.324 67 G HA3 -0.356 3.605 3.960 0.001 0.000 0.324 67 G C 0.487 175.354 174.900 -0.055 0.000 1.286 67 G CA 1.078 46.090 45.100 -0.147 0.000 1.004 67 G HN 0.961 nan 8.290 nan 0.000 0.548 68 Y N 2.019 122.303 120.300 -0.026 0.000 2.333 68 Y HA 0.228 4.779 4.550 0.001 0.000 0.290 68 Y C 2.763 178.640 175.900 -0.039 0.000 1.144 68 Y CA 1.509 59.594 58.100 -0.025 0.000 1.228 68 Y CB -0.830 37.620 38.460 -0.015 0.000 0.985 68 Y HN 1.857 nan 8.280 nan 0.000 0.542 69 G N -1.517 107.343 108.800 0.101 0.000 2.221 69 G HA2 -0.317 3.644 3.960 0.001 0.000 0.265 69 G HA3 -0.317 3.644 3.960 0.001 0.000 0.265 69 G C 0.061 174.992 174.900 0.052 0.000 1.041 69 G CA 0.088 45.210 45.100 0.036 0.000 0.807 69 G HN 0.739 nan 8.290 nan 0.000 0.502 70 Y N -0.556 119.796 120.300 0.087 0.000 2.544 70 Y HA 0.511 5.062 4.550 0.001 0.000 0.330 70 Y C 1.309 177.231 175.900 0.036 0.000 1.136 70 Y CA 0.177 58.313 58.100 0.061 0.000 1.417 70 Y CB 0.075 38.584 38.460 0.081 0.000 1.229 70 Y HN 1.450 nan 8.280 nan 0.000 0.532 71 N N 1.535 120.250 118.700 0.026 0.000 2.740 71 N HA -0.176 4.565 4.740 0.001 0.000 0.248 71 N C -0.556 174.965 175.510 0.018 0.000 1.062 71 N CA 1.081 54.143 53.050 0.020 0.000 0.704 71 N CB -1.153 37.343 38.487 0.014 0.000 0.968 71 N HN 0.880 nan 8.380 nan 0.000 0.547 72 D N 0.885 121.298 120.400 0.022 0.000 2.348 72 D HA 0.067 4.708 4.640 0.001 0.000 0.259 72 D C 1.860 178.189 176.300 0.048 0.000 1.296 72 D CA -0.127 53.890 54.000 0.027 0.000 0.931 72 D CB -0.167 40.646 40.800 0.022 0.000 1.067 72 D HN 0.573 nan 8.370 nan 0.000 0.503 73 I N 1.425 122.017 120.570 0.037 0.000 2.394 73 I HA 0.028 4.199 4.170 0.001 0.000 0.251 73 I C 1.818 178.050 176.117 0.191 0.000 1.136 73 I CA 0.856 62.194 61.300 0.063 0.000 1.425 73 I CB -0.246 37.731 38.000 -0.039 0.000 1.079 73 I HN 0.292 nan 8.210 nan 0.000 0.425 74 G N 1.472 110.390 108.800 0.196 0.000 2.459 74 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 74 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 74 G C 1.857 176.933 174.900 0.292 0.000 1.183 74 G CA 0.978 46.298 45.100 0.368 0.000 0.776 74 G HN 0.439 nan 8.290 nan 0.000 0.552 75 R N 0.346 120.933 120.500 0.145 0.000 2.083 75 R HA -0.109 4.232 4.340 0.001 0.000 0.237 75 R C 2.056 178.373 176.300 0.027 0.000 1.137 75 R CA 1.942 58.068 56.100 0.043 0.000 0.951 75 R CB -0.363 29.947 30.300 0.017 0.000 0.851 75 R HN 0.217 nan 8.270 nan 0.000 0.434 76 D N -0.268 120.172 120.400 0.066 0.000 2.178 76 D HA -0.066 4.575 4.640 0.001 0.000 0.202 76 D C 1.885 178.230 176.300 0.074 0.000 0.974 76 D CA 1.174 55.210 54.000 0.061 0.000 0.841 76 D CB -0.084 40.755 40.800 0.064 0.000 0.953 76 D HN 0.170 nan 8.370 nan 0.000 0.478 77 S N 0.381 116.160 115.700 0.131 0.000 2.414 77 S HA -0.047 4.424 4.470 0.001 0.000 0.227 77 S C 1.784 176.419 174.600 0.059 0.000 1.022 77 S CA 0.000 58.265 58.200 0.107 0.000 0.958 77 S CB 0.026 63.301 63.200 0.126 0.000 0.797 77 S HN 0.129 nan 8.310 nan 0.000 0.493 78 L N 2.452 123.684 121.223 0.016 0.000 2.056 78 L HA -0.100 4.241 4.340 0.001 0.000 0.207 78 L C 1.491 178.304 176.870 -0.094 0.000 1.078 78 L CA 1.827 56.546 54.840 -0.202 0.000 0.749 78 L CB -0.773 40.992 42.059 -0.490 0.000 0.901 78 L HN 0.077 nan 8.230 nan 0.000 0.433 79 D N -0.371 119.978 120.400 -0.085 0.000 2.133 79 D HA -0.214 4.427 4.640 0.001 0.000 0.195 79 D C 2.316 178.657 176.300 0.069 0.000 0.997 79 D CA 1.395 55.380 54.000 -0.024 0.000 0.840 79 D CB -0.159 40.648 40.800 0.012 0.000 0.947 79 D HN 0.376 nan 8.370 nan 0.000 0.452 80 R N 0.215 120.749 120.500 0.056 0.000 2.092 80 R HA -0.045 4.296 4.340 0.001 0.000 0.231 80 R C 2.405 178.751 176.300 0.076 0.000 1.119 80 R CA 0.508 56.647 56.100 0.066 0.000 0.970 80 R CB -0.311 30.015 30.300 0.043 0.000 0.864 80 R HN 0.106 nan 8.270 nan 0.000 0.440 81 V N 0.122 120.070 119.914 0.057 0.000 2.295 81 V HA -0.266 3.855 4.120 0.001 0.000 0.246 81 V C 1.861 178.038 176.094 0.138 0.000 1.049 81 V CA 1.690 64.012 62.300 0.036 0.000 1.024 81 V CB -0.578 31.186 31.823 -0.099 0.000 0.648 81 V HN 0.224 nan 8.190 nan 0.000 0.447 82 Y N 0.670 120.978 120.300 0.013 0.000 2.145 82 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 82 Y C 2.536 178.564 175.900 0.214 0.000 1.145 82 Y CA 1.291 59.462 58.100 0.117 0.000 1.148 82 Y CB -1.028 37.513 38.460 0.134 0.000 0.981 82 Y HN 0.184 nan 8.280 nan 0.000 0.507 83 A N 0.088 123.099 122.820 0.319 0.000 1.908 83 A HA -0.276 4.045 4.320 0.001 0.000 0.218 83 A C 2.221 179.915 177.584 0.183 0.000 1.181 83 A CA 2.051 54.232 52.037 0.240 0.000 0.627 83 A CB -0.861 18.234 19.000 0.158 0.000 0.818 83 A HN 0.496 nan 8.150 nan 0.000 0.445 84 N N 0.289 119.066 118.700 0.128 0.000 2.084 84 N HA -0.102 4.639 4.740 0.001 0.000 0.190 84 N C 1.564 177.103 175.510 0.048 0.000 1.030 84 N CA 1.817 54.913 53.050 0.077 0.000 0.849 84 N CB -0.420 38.098 38.487 0.052 0.000 1.012 84 N HN 0.532 nan 8.380 nan 0.000 0.423 85 I N -0.573 119.998 120.570 0.001 0.000 2.226 85 I HA -0.245 3.925 4.170 0.001 0.000 0.245 85 I C 1.238 177.236 176.117 -0.199 0.000 1.100 85 I CA 1.016 62.230 61.300 -0.144 0.000 1.374 85 I CB -0.263 37.553 38.000 -0.307 0.000 1.057 85 I HN 0.023 nan 8.210 nan 0.000 0.413 86 F N 0.878 120.828 119.950 -0.000 0.000 2.780 86 F HA 0.089 4.617 4.527 0.002 0.000 0.299 86 F C 0.850 176.673 175.800 0.038 0.000 1.146 86 F CA 0.153 58.157 58.000 0.006 0.000 1.428 86 F CB -0.443 38.567 39.000 0.017 0.000 1.115 86 F HN 0.094 nan 8.300 nan 0.000 0.583 87 N N 1.040 119.848 118.700 0.180 0.000 2.738 87 N HA -0.166 4.575 4.740 0.001 0.000 0.249 87 N C -0.039 175.554 175.510 0.139 0.000 1.047 87 N CA 1.204 54.334 53.050 0.133 0.000 0.707 87 N CB -1.723 36.827 38.487 0.105 0.000 0.937 87 N HN 0.414 nan 8.380 nan 0.000 0.545 88 T N -4.209 110.441 114.554 0.160 0.000 2.950 88 T HA 0.466 4.817 4.350 0.001 0.000 0.288 88 T C 1.244 176.004 174.700 0.099 0.000 1.035 88 T CA -0.803 61.375 62.100 0.130 0.000 1.028 88 T CB 2.206 71.162 68.868 0.146 0.000 1.109 88 T HN 0.037 nan 8.240 nan 0.000 0.514 89 E N 0.588 120.830 120.200 0.070 0.000 2.077 89 E HA 0.035 4.386 4.350 0.001 0.000 0.193 89 E C 0.349 176.982 176.600 0.055 0.000 0.989 89 E CA 0.878 57.306 56.400 0.046 0.000 0.800 89 E CB 0.124 29.832 29.700 0.013 0.000 0.746 89 E HN 0.624 nan 8.360 nan 0.000 0.452 90 S N -1.339 114.402 115.700 0.067 0.000 2.651 90 S HA 0.777 5.248 4.470 0.001 0.000 0.279 90 S C -1.098 173.572 174.600 0.117 0.000 1.148 90 S CA -0.659 57.587 58.200 0.077 0.000 0.837 90 S CB 2.259 65.483 63.200 0.040 0.000 1.138 90 S HN 0.241 nan 8.310 nan 0.000 0.478 91 A N 0.762 123.663 122.820 0.135 0.000 2.612 91 A HA 0.835 5.156 4.320 0.001 0.000 0.293 91 A C -2.249 175.459 177.584 0.206 0.000 1.075 91 A CA -0.579 51.563 52.037 0.176 0.000 0.680 91 A CB 1.282 20.408 19.000 0.211 0.000 1.279 91 A HN 0.969 nan 8.150 nan 0.000 0.411 92 F N 1.483 121.446 119.950 0.022 0.000 2.941 92 F HA 0.565 5.093 4.527 0.001 0.000 0.359 92 F C -1.583 174.250 175.800 0.056 0.000 1.231 92 F CA -0.459 57.552 58.000 0.018 0.000 1.089 92 F CB 1.599 40.622 39.000 0.038 0.000 1.407 92 F HN 0.414 nan 8.300 nan 0.000 0.538 93 V N 6.469 126.153 119.914 -0.382 0.000 2.448 93 V HA 0.757 4.878 4.120 0.001 0.000 0.295 93 V C -0.513 175.347 176.094 -0.391 0.000 1.025 93 V CA -0.655 61.423 62.300 -0.371 0.000 0.859 93 V CB 1.683 33.119 31.823 -0.644 0.000 0.988 93 V HN 0.603 nan 8.190 nan 0.000 0.431 94 R N 4.929 125.316 120.500 -0.190 0.000 2.626 94 R HA 0.412 4.753 4.340 0.001 0.000 0.274 94 R C -2.449 173.903 176.300 0.087 0.000 1.031 94 R CA -1.738 54.278 56.100 -0.140 0.000 0.898 94 R CB 2.571 32.605 30.300 -0.445 0.000 1.222 94 R HN 0.331 nan 8.270 nan 0.000 0.455 95 P HA -0.052 nan 4.420 nan 0.000 0.233 95 P C 0.573 177.898 177.300 0.041 0.000 1.167 95 P CA 0.979 64.130 63.100 0.085 0.000 0.770 95 P CB 0.214 31.965 31.700 0.084 0.000 0.837 96 H N -0.977 118.088 119.070 -0.007 0.000 2.491 96 H HA 0.019 4.575 4.556 0.001 0.000 0.290 96 H C 0.420 175.695 175.328 -0.088 0.000 1.050 96 H CA 0.240 56.261 56.048 -0.045 0.000 1.309 96 H CB -0.434 29.258 29.762 -0.117 0.000 1.392 96 H HN 0.159 nan 8.280 nan 0.000 0.554 97 F N 1.443 121.412 119.950 0.031 0.000 2.495 97 F HA -0.051 4.477 4.527 0.001 0.000 0.365 97 F C 1.687 177.548 175.800 0.102 0.000 1.090 97 F CA -0.263 57.677 58.000 -0.099 0.000 1.235 97 F CB 0.890 39.779 39.000 -0.185 0.000 1.119 97 F HN -0.150 nan 8.300 nan 0.000 0.562 98 V N -0.096 120.114 119.914 0.492 0.000 2.951 98 V HA 0.103 4.224 4.120 0.001 0.000 0.255 98 V C 0.188 176.396 176.094 0.190 0.000 1.088 98 V CA 1.230 63.694 62.300 0.272 0.000 1.109 98 V CB -1.032 30.917 31.823 0.210 0.000 0.724 98 V HN 0.889 nan 8.190 nan 0.000 0.471 99 N N -1.554 117.276 118.700 0.217 0.000 3.339 99 N HA 0.362 5.103 4.740 0.001 0.000 0.275 99 N C 0.611 176.157 175.510 0.060 0.000 1.514 99 N CA -0.012 53.103 53.050 0.109 0.000 0.879 99 N CB 0.619 39.151 38.487 0.075 0.000 1.557 99 N HN 0.023 nan 8.380 nan 0.000 0.524 100 G N -1.052 107.735 108.800 -0.021 0.000 2.464 100 G HA2 -0.098 3.862 3.960 0.001 0.000 0.217 100 G HA3 -0.098 3.862 3.960 0.001 0.000 0.217 100 G C 0.730 175.590 174.900 -0.066 0.000 1.138 100 G CA 1.312 46.345 45.100 -0.111 0.000 0.793 100 G HN 0.621 nan 8.290 nan 0.000 0.539 101 T N -0.337 114.221 114.554 0.007 0.000 2.759 101 T HA -0.147 4.204 4.350 0.001 0.000 0.269 101 T C 1.903 176.668 174.700 0.110 0.000 1.042 101 T CA 1.436 63.561 62.100 0.041 0.000 1.140 101 T CB -0.362 68.529 68.868 0.039 0.000 0.864 101 T HN 0.610 nan 8.240 nan 0.000 0.455 102 H N 0.466 119.555 119.070 0.033 0.000 2.321 102 H HA 0.014 4.571 4.556 0.001 0.000 0.300 102 H C 2.449 177.834 175.328 0.095 0.000 1.087 102 H CA 0.943 57.065 56.048 0.123 0.000 1.319 102 H CB -0.082 29.819 29.762 0.231 0.000 1.379 102 H HN 0.363 nan 8.280 nan 0.000 0.501 103 A N 0.898 123.635 122.820 -0.138 0.000 1.902 103 A HA -0.130 4.191 4.320 0.001 0.000 0.217 103 A C 2.445 179.903 177.584 -0.210 0.000 1.181 103 A CA 1.496 53.170 52.037 -0.604 0.000 0.623 103 A CB -0.676 17.700 19.000 -1.040 0.000 0.818 103 A HN 0.476 nan 8.150 nan 0.000 0.443 104 I N -0.378 120.134 120.570 -0.096 0.000 2.163 104 I HA -0.183 3.988 4.170 0.001 0.000 0.240 104 I C 2.763 178.827 176.117 -0.089 0.000 1.081 104 I CA 1.174 62.474 61.300 -0.000 0.000 1.353 104 I CB -0.708 37.351 38.000 0.097 0.000 1.054 104 I HN 0.382 nan 8.210 nan 0.000 0.407 105 G N 0.492 109.306 108.800 0.023 0.000 2.469 105 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 105 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 105 G C 1.834 176.847 174.900 0.190 0.000 1.150 105 G CA 0.955 46.121 45.100 0.111 0.000 0.763 105 G HN 0.508 nan 8.290 nan 0.000 0.561 106 A N 1.039 123.977 122.820 0.196 0.000 1.933 106 A HA 0.305 4.626 4.320 0.001 0.000 0.218 106 A C 2.814 180.422 177.584 0.040 0.000 1.175 106 A CA 2.167 54.320 52.037 0.193 0.000 0.628 106 A CB -0.722 18.455 19.000 0.296 0.000 0.814 106 A HN 0.816 nan 8.150 nan 0.000 0.444 107 A N -0.277 122.486 122.820 -0.095 0.000 1.933 107 A HA -0.004 4.317 4.320 0.001 0.000 0.218 107 A C 2.166 179.532 177.584 -0.362 0.000 1.175 107 A CA 1.490 53.378 52.037 -0.248 0.000 0.628 107 A CB -0.516 18.252 19.000 -0.386 0.000 0.814 107 A HN 0.476 nan 8.150 nan 0.000 0.444 108 L N -2.464 118.510 121.223 -0.415 0.000 2.007 108 L HA -0.074 4.267 4.340 0.001 0.000 0.205 108 L C 2.465 179.181 176.870 -0.257 0.000 1.073 108 L CA 1.201 55.795 54.840 -0.408 0.000 0.744 108 L CB -0.733 41.048 42.059 -0.463 0.000 0.898 108 L HN 0.323 nan 8.230 nan 0.000 0.435 109 F N 0.808 120.662 119.950 -0.161 0.000 2.091 109 F HA -0.198 4.330 4.527 0.001 0.000 0.299 109 F C 2.510 178.244 175.800 -0.110 0.000 1.103 109 F CA 1.765 59.690 58.000 -0.126 0.000 1.228 109 F CB -1.114 37.817 39.000 -0.114 0.000 0.984 109 F HN 0.056 nan 8.300 nan 0.000 0.477 110 G N -0.959 107.897 108.800 0.094 0.000 2.448 110 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 110 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 110 G C 1.311 176.224 174.900 0.022 0.000 1.127 110 G CA 0.888 46.017 45.100 0.048 0.000 0.766 110 G HN 0.299 nan 8.290 nan 0.000 0.552 111 N N -0.212 118.465 118.700 -0.038 0.000 2.238 111 N HA 0.275 5.016 4.740 0.001 0.000 0.222 111 N C -0.445 175.022 175.510 -0.072 0.000 1.133 111 N CA 0.105 53.123 53.050 -0.054 0.000 0.854 111 N CB 0.939 39.350 38.487 -0.127 0.000 1.041 111 N HN 0.223 nan 8.380 nan 0.000 0.510 112 L N 0.485 121.672 121.223 -0.061 0.000 2.409 112 L HA 0.552 4.893 4.340 0.001 0.000 0.262 112 L C -0.288 176.570 176.870 -0.020 0.000 0.992 112 L CA -0.819 53.983 54.840 -0.063 0.000 0.817 112 L CB 2.204 44.187 42.059 -0.127 0.000 1.350 112 L HN -0.216 nan 8.230 nan 0.000 0.411 113 R N 0.951 121.448 120.500 -0.004 0.000 2.836 113 R HA 0.542 4.883 4.340 0.001 0.000 0.269 113 R C -2.760 173.562 176.300 0.036 0.000 1.010 113 R CA -2.413 53.701 56.100 0.024 0.000 0.930 113 R CB 1.358 31.673 30.300 0.025 0.000 1.218 113 R HN 0.187 nan 8.270 nan 0.000 0.473 114 P HA 0.079 nan 4.420 nan 0.000 0.266 114 P C -0.191 177.132 177.300 0.037 0.000 1.195 114 P CA 0.417 63.556 63.100 0.064 0.000 0.768 114 P CB 0.352 32.099 31.700 0.079 0.000 0.838 115 N N -1.074 117.644 118.700 0.031 0.000 2.965 115 N HA -0.137 4.604 4.740 0.001 0.000 0.232 115 N C -0.345 175.173 175.510 0.012 0.000 0.913 115 N CA 1.126 54.188 53.050 0.019 0.000 0.981 115 N CB -1.666 36.832 38.487 0.017 0.000 1.077 115 N HN 0.472 nan 8.380 nan 0.000 0.589 116 D N 0.838 121.244 120.400 0.010 0.000 2.339 116 D HA 0.415 5.056 4.640 0.001 0.000 0.245 116 D C 0.810 177.109 176.300 -0.002 0.000 1.115 116 D CA 0.556 54.556 54.000 -0.001 0.000 0.917 116 D CB 0.865 41.659 40.800 -0.011 0.000 1.192 116 D HN 0.014 nan 8.370 nan 0.000 0.428 121 I N -2.212 118.334 120.570 -0.039 0.000 4.082 121 I HA 0.390 4.561 4.170 0.001 0.000 0.337 121 I C 0.323 176.409 176.117 -0.053 0.000 1.352 121 I CA -0.023 61.246 61.300 -0.052 0.000 1.097 121 I CB 0.360 38.329 38.000 -0.050 0.000 1.048 121 I HN 0.449 nan 8.210 nan 0.000 0.393 122 C N 3.043 122.305 119.300 -0.062 0.000 2.395 122 C HA 0.725 5.186 4.460 0.001 0.000 0.315 122 C C 1.334 176.323 174.990 -0.002 0.000 1.399 122 C CA -0.031 58.959 59.018 -0.045 0.000 1.788 122 C CB -1.795 25.896 27.740 -0.081 0.000 2.564 122 C HN 0.855 nan 8.230 nan 0.000 0.552 126 Y N 0.838 121.236 120.300 0.163 0.000 2.987 126 Y HA -0.135 4.416 4.550 0.001 0.000 0.339 126 Y C 1.964 177.831 175.900 -0.056 0.000 1.272 126 Y CA 0.696 58.810 58.100 0.022 0.000 1.562 126 Y CB -0.130 38.328 38.460 -0.003 0.000 1.253 126 Y HN 0.470 nan 8.280 nan 0.000 0.604 127 D N 0.908 121.138 120.400 -0.284 0.000 2.172 127 D HA -0.177 4.464 4.640 0.001 0.000 0.196 127 D C 2.169 178.222 176.300 -0.411 0.000 0.999 127 D CA 2.277 55.891 54.000 -0.643 0.000 0.856 127 D CB -0.510 40.071 40.800 -0.365 0.000 0.934 127 D HN 0.805 nan 8.370 nan 0.000 0.453 128 T N -1.307 113.142 114.554 -0.175 0.000 3.007 128 T HA -0.045 4.306 4.350 0.001 0.000 0.270 128 T C 1.999 176.693 174.700 -0.009 0.000 1.107 128 T CA 0.372 62.428 62.100 -0.074 0.000 1.118 128 T CB -0.266 68.575 68.868 -0.045 0.000 0.889 128 T HN 0.159 nan 8.240 nan 0.000 0.506 129 L N -0.203 121.045 121.223 0.043 0.000 2.558 129 L HA 0.161 4.502 4.340 0.001 0.000 0.225 129 L C 2.466 179.402 176.870 0.109 0.000 1.128 129 L CA 0.492 55.373 54.840 0.068 0.000 0.868 129 L CB -0.558 41.531 42.059 0.051 0.000 1.006 129 L HN 0.473 nan 8.230 nan 0.000 0.454 130 H N -0.335 118.693 119.070 -0.069 0.000 2.387 130 H HA -0.150 4.407 4.556 0.001 0.000 0.299 130 H C 1.326 176.604 175.328 -0.084 0.000 1.090 130 H CA 0.995 56.992 56.048 -0.086 0.000 1.332 130 H CB 0.452 30.187 29.762 -0.044 0.000 1.386 130 H HN 0.342 nan 8.280 nan 0.000 0.516 131 D N 0.591 121.042 120.400 0.084 0.000 2.194 131 D HA -0.058 4.583 4.640 0.001 0.000 0.204 131 D C 2.208 178.535 176.300 0.044 0.000 0.964 131 D CA 0.329 54.357 54.000 0.047 0.000 0.846 131 D CB -0.014 40.815 40.800 0.049 0.000 0.962 131 D HN 0.353 nan 8.370 nan 0.000 0.490 132 I N 0.708 121.300 120.570 0.037 0.000 2.163 132 I HA -0.273 3.898 4.170 0.001 0.000 0.243 132 I C 2.275 178.322 176.117 -0.117 0.000 1.085 132 I CA 0.973 62.298 61.300 0.042 0.000 1.347 132 I CB -0.108 37.896 38.000 0.007 0.000 1.044 132 I HN -0.045 nan 8.210 nan 0.000 0.408 133 I N -0.174 120.267 120.570 -0.216 0.000 2.252 133 I HA -0.046 4.124 4.170 0.001 0.000 0.245 133 I C 1.278 177.254 176.117 -0.236 0.000 1.102 133 I CA 0.942 62.022 61.300 -0.366 0.000 1.385 133 I CB -0.678 36.916 38.000 -0.676 0.000 1.064 133 I HN 0.472 nan 8.210 nan 0.000 0.414 137 D N 1.019 121.420 120.400 0.002 0.000 2.363 137 D HA -0.011 4.630 4.640 0.001 0.000 0.226 137 D C 1.437 177.736 176.300 -0.001 0.000 1.020 137 D CA 1.032 55.032 54.000 -0.001 0.000 0.892 137 D CB 0.026 40.825 40.800 -0.002 0.000 0.900 137 D HN 0.283 nan 8.370 nan 0.000 0.531 138 S N -1.546 114.156 115.700 0.003 0.000 2.548 138 S HA 0.138 4.609 4.470 0.001 0.000 0.215 138 S C 0.742 175.343 174.600 0.003 0.000 0.976 138 S CA -0.155 58.047 58.200 0.003 0.000 0.908 138 S CB 0.005 63.209 63.200 0.007 0.000 0.781 138 S HN 0.431 nan 8.310 nan 0.000 0.519 139 K N 1.407 121.810 120.400 0.004 0.000 2.164 139 K HA 0.416 4.737 4.320 0.001 0.000 0.258 139 K C -0.806 175.794 176.600 0.001 0.000 0.951 139 K CA -0.548 55.742 56.287 0.005 0.000 0.844 139 K CB 1.592 34.099 32.500 0.012 0.000 1.099 139 K HN 0.055 nan 8.250 nan 0.000 0.435 140 K N 2.622 123.022 120.400 -0.001 0.000 2.347 140 K HA 0.163 4.484 4.320 0.001 0.000 0.262 140 K C -0.032 176.571 176.600 0.004 0.000 1.052 140 K CA -0.345 55.938 56.287 -0.007 0.000 0.946 140 K CB 0.653 33.143 32.500 -0.016 0.000 1.220 140 K HN 0.522 nan 8.250 nan 0.000 0.450 141 V N 0.496 120.420 119.914 0.018 0.000 3.252 141 V HA 0.390 4.511 4.120 0.001 0.000 0.320 141 V C 0.607 176.742 176.094 0.068 0.000 1.459 141 V CA 0.125 62.446 62.300 0.034 0.000 1.095 141 V CB 0.240 32.085 31.823 0.038 0.000 0.997 141 V HN 0.830 nan 8.190 nan 0.000 0.469 142 G N 1.927 110.775 108.800 0.080 0.000 2.246 142 G HA2 -0.241 3.719 3.960 0.001 0.000 0.273 142 G HA3 -0.241 3.719 3.960 0.001 0.000 0.273 142 G C 0.217 175.345 174.900 0.380 0.000 1.055 142 G CA 0.697 45.914 45.100 0.194 0.000 0.851 142 G HN 1.547 nan 8.290 nan 0.000 0.500 143 S N -1.186 114.683 115.700 0.281 0.000 2.614 143 S HA 0.590 5.061 4.470 0.001 0.000 0.265 143 S C 1.779 176.610 174.600 0.385 0.000 1.303 143 S CA -0.154 58.240 58.200 0.322 0.000 1.000 143 S CB 1.313 64.578 63.200 0.108 0.000 0.935 143 S HN 0.429 nan 8.310 nan 0.000 0.551 144 L N 0.678 121.956 121.223 0.092 0.000 2.021 144 L HA -0.189 4.152 4.340 0.001 0.000 0.215 144 L C 3.091 179.994 176.870 0.055 0.000 1.074 144 L CA 2.133 56.921 54.840 -0.086 0.000 0.760 144 L CB -0.583 41.250 42.059 -0.377 0.000 0.889 144 L HN 0.828 nan 8.230 nan 0.000 0.433 145 R N 0.486 120.991 120.500 0.007 0.000 2.091 145 R HA -0.214 4.126 4.340 0.001 0.000 0.238 145 R C 2.040 178.350 176.300 0.017 0.000 1.136 145 R CA 1.894 58.000 56.100 0.010 0.000 0.959 145 R CB -0.174 30.118 30.300 -0.014 0.000 0.856 145 R HN 0.451 nan 8.270 nan 0.000 0.437 146 E N -0.905 119.301 120.200 0.010 0.000 2.268 146 E HA -0.183 4.168 4.350 0.001 0.000 0.195 146 E C 0.649 177.113 176.600 -0.228 0.000 0.995 146 E CA 0.879 57.216 56.400 -0.106 0.000 0.836 146 E CB 0.074 29.684 29.700 -0.150 0.000 0.763 146 E HN 0.485 nan 8.360 nan 0.000 0.491 147 Y N -0.392 119.946 120.300 0.064 0.000 2.532 147 Y HA 0.234 4.785 4.550 0.001 0.000 0.283 147 Y C 1.391 177.311 175.900 0.034 0.000 1.181 147 Y CA 0.279 58.419 58.100 0.066 0.000 1.256 147 Y CB 0.913 39.451 38.460 0.130 0.000 1.112 147 Y HN 0.071 nan 8.280 nan 0.000 0.521 148 G N -0.174 108.684 108.800 0.097 0.000 2.159 148 G HA2 -0.262 3.699 3.960 0.001 0.000 0.256 148 G HA3 -0.262 3.699 3.960 0.001 0.000 0.256 148 G C -0.201 174.731 174.900 0.053 0.000 0.977 148 G CA 0.155 45.292 45.100 0.062 0.000 0.652 148 G HN 0.111 nan 8.290 nan 0.000 0.531 149 V N 1.373 121.318 119.914 0.053 0.000 2.432 149 V HA 0.364 4.485 4.120 0.001 0.000 0.271 149 V C 0.893 177.001 176.094 0.024 0.000 1.046 149 V CA -0.308 62.003 62.300 0.018 0.000 0.945 149 V CB 1.293 33.098 31.823 -0.030 0.000 0.992 149 V HN 0.346 nan 8.190 nan 0.000 0.471 150 K N 3.646 124.065 120.400 0.032 0.000 2.202 150 K HA 0.424 4.744 4.320 0.001 0.000 0.264 150 K C -1.062 175.604 176.600 0.109 0.000 1.010 150 K CA -0.380 55.938 56.287 0.053 0.000 0.940 150 K CB 0.871 33.387 32.500 0.027 0.000 0.983 150 K HN 0.626 nan 8.250 nan 0.000 0.475 151 Y N 1.318 121.594 120.300 -0.041 0.000 2.406 151 Y HA 0.346 4.897 4.550 0.001 0.000 0.340 151 Y C -0.918 174.963 175.900 -0.031 0.000 0.975 151 Y CA -0.706 57.367 58.100 -0.045 0.000 1.056 151 Y CB 1.300 39.725 38.460 -0.058 0.000 1.210 151 Y HN 0.454 nan 8.280 nan 0.000 0.448 155 D N 3.081 123.470 120.400 -0.018 0.000 2.382 155 D HA 0.378 5.019 4.640 0.001 0.000 0.240 155 D C 0.354 176.653 176.300 -0.001 0.000 1.146 155 D CA 0.105 54.105 54.000 -0.001 0.000 0.897 155 D CB 1.377 42.180 40.800 0.005 0.000 1.197 155 D HN 0.400 nan 8.370 nan 0.000 0.432 156 L N 1.448 122.676 121.223 0.008 0.000 2.483 156 L HA 0.067 4.408 4.340 0.001 0.000 0.275 156 L C 0.984 177.858 176.870 0.008 0.000 1.220 156 L CA 0.529 55.373 54.840 0.006 0.000 0.833 156 L CB 0.273 42.341 42.059 0.014 0.000 1.102 156 L HN 0.122 nan 8.230 nan 0.000 0.490 157 K N 2.417 122.819 120.400 0.004 0.000 2.463 157 K HA 0.135 4.455 4.320 0.001 0.000 0.255 157 K C -0.956 175.649 176.600 0.007 0.000 0.942 157 K CA -0.547 55.743 56.287 0.005 0.000 0.814 157 K CB 1.042 33.542 32.500 -0.000 0.000 1.122 157 K HN 0.625 nan 8.250 nan 0.000 0.425 158 D N 3.396 123.804 120.400 0.012 0.000 2.708 158 D HA -0.191 4.450 4.640 0.001 0.000 0.236 158 D C 0.648 176.958 176.300 0.016 0.000 1.146 158 D CA 1.657 55.666 54.000 0.015 0.000 0.662 158 D CB -1.204 39.602 40.800 0.010 0.000 1.059 158 D HN 1.112 nan 8.370 nan 0.000 0.428 159 G N -1.736 107.077 108.800 0.021 0.000 2.168 159 G HA2 -0.172 3.788 3.960 0.001 0.000 0.263 159 G HA3 -0.172 3.788 3.960 0.001 0.000 0.263 159 G C 0.408 175.313 174.900 0.008 0.000 0.977 159 G CA 1.611 46.724 45.100 0.022 0.000 0.659 159 G HN 1.057 nan 8.290 nan 0.000 0.533 160 K N -0.260 120.142 120.400 0.003 0.000 2.385 160 K HA 0.883 5.204 4.320 0.001 0.000 0.248 160 K C 0.275 176.870 176.600 -0.008 0.000 0.955 160 K CA -0.082 56.202 56.287 -0.005 0.000 0.816 160 K CB 1.747 34.243 32.500 -0.006 0.000 1.250 160 K HN 1.088 nan 8.250 nan 0.000 0.434 161 V N 2.358 122.263 119.914 -0.015 0.000 2.557 161 V HA -0.012 4.109 4.120 0.001 0.000 0.301 161 V C 0.398 176.482 176.094 -0.016 0.000 1.026 161 V CA 0.113 62.401 62.300 -0.019 0.000 1.137 161 V CB 1.034 32.840 31.823 -0.027 0.000 0.917 161 V HN 0.923 nan 8.190 nan 0.000 0.484 162 D N 4.521 124.911 120.400 -0.016 0.000 2.551 162 D HA 0.075 4.716 4.640 0.001 0.000 0.223 162 D C 0.870 177.160 176.300 -0.017 0.000 1.144 162 D CA -0.297 53.695 54.000 -0.015 0.000 1.025 162 D CB 0.301 41.093 40.800 -0.014 0.000 1.085 162 D HN 0.427 nan 8.370 nan 0.000 0.506 163 I N 2.663 123.224 120.570 -0.016 0.000 2.335 163 I HA -0.238 3.933 4.170 0.001 0.000 0.251 163 I C 1.547 177.655 176.117 -0.014 0.000 1.129 163 I CA 1.019 62.309 61.300 -0.016 0.000 1.402 163 I CB -0.179 37.812 38.000 -0.014 0.000 1.069 163 I HN 0.243 nan 8.210 nan 0.000 0.424 164 N N -0.349 118.344 118.700 -0.013 0.000 2.188 164 N HA -0.106 4.634 4.740 0.001 0.000 0.184 164 N C 1.797 177.298 175.510 -0.014 0.000 1.018 164 N CA 1.782 54.825 53.050 -0.012 0.000 0.858 164 N CB -0.590 37.891 38.487 -0.009 0.000 0.989 164 N HN 0.339 nan 8.380 nan 0.000 0.426 165 T N 0.722 115.266 114.554 -0.016 0.000 2.821 165 T HA -0.013 4.338 4.350 0.001 0.000 0.267 165 T C 2.140 176.825 174.700 -0.024 0.000 1.046 165 T CA 0.558 62.646 62.100 -0.020 0.000 1.139 165 T CB -0.208 68.647 68.868 -0.022 0.000 0.871 165 T HN -0.043 nan 8.240 nan 0.000 0.454 166 V N 1.559 121.458 119.914 -0.025 0.000 2.287 166 V HA -0.229 3.892 4.120 0.001 0.000 0.248 166 V C 2.441 178.522 176.094 -0.022 0.000 1.053 166 V CA 1.697 63.981 62.300 -0.027 0.000 1.027 166 V CB -0.480 31.328 31.823 -0.026 0.000 0.646 166 V HN 0.472 nan 8.190 nan 0.000 0.447 167 K N -0.279 120.111 120.400 -0.017 0.000 2.057 167 K HA -0.182 4.139 4.320 0.001 0.000 0.206 167 K C 2.183 178.775 176.600 -0.013 0.000 1.050 167 K CA 1.645 57.925 56.287 -0.013 0.000 0.935 167 K CB -0.217 32.277 32.500 -0.010 0.000 0.715 167 K HN 0.549 nan 8.250 nan 0.000 0.439 168 E N 0.621 120.812 120.200 -0.014 0.000 2.085 168 E HA -0.196 4.155 4.350 0.001 0.000 0.194 168 E C 1.997 178.587 176.600 -0.017 0.000 0.994 168 E CA 0.993 57.385 56.400 -0.014 0.000 0.801 168 E CB 0.088 29.779 29.700 -0.015 0.000 0.743 168 E HN 0.238 nan 8.360 nan 0.000 0.453 169 E N 0.639 120.826 120.200 -0.022 0.000 2.077 169 E HA -0.151 4.199 4.350 0.001 0.000 0.193 169 E C 2.298 178.884 176.600 -0.022 0.000 0.989 169 E CA 0.720 57.104 56.400 -0.027 0.000 0.800 169 E CB -0.187 29.490 29.700 -0.038 0.000 0.746 169 E HN 0.323 nan 8.360 nan 0.000 0.452 170 L N 0.708 121.920 121.223 -0.019 0.000 2.083 170 L HA -0.178 4.163 4.340 0.001 0.000 0.209 170 L C 2.461 179.325 176.870 -0.010 0.000 1.083 170 L CA 1.173 56.004 54.840 -0.014 0.000 0.752 170 L CB -0.286 41.767 42.059 -0.011 0.000 0.899 170 L HN 0.057 nan 8.230 nan 0.000 0.433 171 K N 0.310 120.704 120.400 -0.009 0.000 2.097 171 K HA -0.157 4.164 4.320 0.001 0.000 0.205 171 K C 2.506 179.102 176.600 -0.007 0.000 1.050 171 K CA 1.656 57.939 56.287 -0.007 0.000 0.938 171 K CB -0.133 32.364 32.500 -0.006 0.000 0.718 171 K HN 0.280 nan 8.250 nan 0.000 0.442 172 K N 0.961 121.355 120.400 -0.010 0.000 2.211 172 K HA -0.041 4.280 4.320 0.001 0.000 0.201 172 K C 0.540 177.134 176.600 -0.010 0.000 1.052 172 K CA 1.187 57.468 56.287 -0.010 0.000 0.973 172 K CB 0.060 32.553 32.500 -0.012 0.000 0.766 172 K HN 0.049 nan 8.250 nan 0.000 0.466 173 D N -0.184 120.209 120.400 -0.012 0.000 2.454 173 D HA 0.320 4.960 4.640 0.001 0.000 0.247 173 D C 0.652 176.946 176.300 -0.010 0.000 1.129 173 D CA 0.403 54.395 54.000 -0.013 0.000 0.877 173 D CB 0.884 41.672 40.800 -0.019 0.000 1.082 173 D HN 0.299 nan 8.370 nan 0.000 0.537 174 D N 1.363 121.759 120.400 -0.006 0.000 2.263 174 D HA -0.173 4.468 4.640 0.001 0.000 0.208 174 D C 1.601 177.900 176.300 -0.003 0.000 0.971 174 D CA 1.535 55.533 54.000 -0.003 0.000 0.867 174 D CB -0.101 40.699 40.800 -0.000 0.000 0.929 174 D HN 0.381 nan 8.370 nan 0.000 0.492 175 S N -0.884 114.813 115.700 -0.005 0.000 2.603 175 S HA 0.196 4.666 4.470 0.001 0.000 0.220 175 S C 0.787 175.381 174.600 -0.010 0.000 0.967 175 S CA -0.369 57.828 58.200 -0.005 0.000 0.920 175 S CB -0.533 62.664 63.200 -0.004 0.000 0.773 175 S HN 0.528 nan 8.310 nan 0.000 0.529 176 I N 2.723 123.285 120.570 -0.014 0.000 2.406 176 I HA 0.164 4.335 4.170 0.001 0.000 0.293 176 I C 0.921 177.027 176.117 -0.019 0.000 1.101 176 I CA -0.375 60.913 61.300 -0.019 0.000 1.334 176 I CB 0.728 38.714 38.000 -0.023 0.000 1.421 176 I HN 0.089 nan 8.210 nan 0.000 0.513 177 K N 6.020 126.404 120.400 -0.025 0.000 2.354 177 K HA 0.362 4.683 4.320 0.001 0.000 0.194 177 K C -0.095 176.468 176.600 -0.062 0.000 1.045 177 K CA 0.287 56.552 56.287 -0.037 0.000 1.026 177 K CB 0.800 33.278 32.500 -0.037 0.000 0.866 177 K HN 0.482 nan 8.250 nan 0.000 0.530 178 L N 0.752 121.946 121.223 -0.048 0.000 2.493 178 L HA 0.479 4.820 4.340 0.001 0.000 0.265 178 L C -1.572 175.306 176.870 0.012 0.000 0.954 178 L CA -0.577 54.237 54.840 -0.044 0.000 0.844 178 L CB 1.738 43.751 42.059 -0.077 0.000 1.302 178 L HN -0.134 nan 8.230 nan 0.000 0.405 179 I N 4.279 124.873 120.570 0.038 0.000 2.354 179 I HA 0.320 4.491 4.170 0.001 0.000 0.292 179 I C -0.640 175.576 176.117 0.164 0.000 0.989 179 I CA -0.560 60.781 61.300 0.068 0.000 1.188 179 I CB 1.390 39.403 38.000 0.022 0.000 1.342 179 I HN 0.605 nan 8.210 nan 0.000 0.457 180 H N 7.967 127.095 119.070 0.095 0.000 2.541 180 H HA 0.499 5.056 4.556 0.001 0.000 0.316 180 H C -1.321 174.048 175.328 0.068 0.000 1.043 180 H CA -0.603 55.547 56.048 0.170 0.000 1.232 180 H CB 1.170 31.065 29.762 0.222 0.000 1.406 180 H HN 0.487 nan 8.280 nan 0.000 0.469 181 I N 4.796 125.163 120.570 -0.339 0.000 2.404 181 I HA 0.122 4.293 4.170 0.001 0.000 0.293 181 I C -0.049 175.786 176.117 -0.471 0.000 0.992 181 I CA -0.614 60.458 61.300 -0.380 0.000 1.149 181 I CB 2.115 39.992 38.000 -0.205 0.000 1.315 181 I HN 0.516 nan 8.210 nan 0.000 0.446 182 Q N 6.087 125.644 119.800 -0.405 0.000 2.331 182 Q HA 0.262 4.603 4.340 0.001 0.000 0.257 182 Q C 0.879 176.810 176.000 -0.114 0.000 0.957 182 Q CA -0.419 55.268 55.803 -0.194 0.000 0.923 182 Q CB 1.417 30.098 28.738 -0.095 0.000 1.212 182 Q HN 0.601 nan 8.270 nan 0.000 0.443 183 R N 2.287 122.735 120.500 -0.087 0.000 2.062 183 R HA -0.001 4.340 4.340 0.001 0.000 0.231 183 R C 0.428 176.722 176.300 -0.011 0.000 1.136 183 R CA 1.010 57.082 56.100 -0.047 0.000 0.948 183 R CB 0.053 30.333 30.300 -0.033 0.000 0.845 183 R HN 0.502 nan 8.270 nan 0.000 0.430 184 S N 0.683 116.396 115.700 0.023 0.000 2.499 184 S HA 0.136 4.607 4.470 0.001 0.000 0.275 184 S C -0.538 174.068 174.600 0.011 0.000 1.257 184 S CA -0.626 57.597 58.200 0.038 0.000 1.050 184 S CB 1.176 64.452 63.200 0.127 0.000 0.937 184 S HN 0.318 nan 8.310 nan 0.000 0.490 185 T N 4.637 119.187 114.554 -0.008 0.000 2.903 185 T HA 0.346 4.697 4.350 0.001 0.000 0.314 185 T C 1.264 175.944 174.700 -0.034 0.000 1.078 185 T CA 0.056 62.152 62.100 -0.006 0.000 1.114 185 T CB 0.774 69.645 68.868 0.005 0.000 0.987 185 T HN 0.783 nan 8.240 nan 0.000 0.548 186 G N 0.255 109.029 108.800 -0.043 0.000 3.372 186 G HA2 0.190 4.151 3.960 0.001 0.000 0.178 186 G HA3 0.190 4.151 3.960 0.001 0.000 0.178 186 G C -0.712 174.081 174.900 -0.177 0.000 1.817 186 G CA -0.272 44.727 45.100 -0.167 0.000 0.996 186 G HN 0.648 nan 8.290 nan 0.000 0.559 187 Y N 1.916 122.085 120.300 -0.219 0.000 2.636 187 Y HA 0.533 5.084 4.550 0.001 0.000 0.334 187 Y C 0.937 176.866 175.900 0.049 0.000 1.286 187 Y CA -0.736 57.194 58.100 -0.284 0.000 1.688 187 Y CB 0.124 38.473 38.460 -0.185 0.000 1.662 187 Y HN 0.463 nan 8.280 nan 0.000 0.465 188 G N -0.202 108.790 108.800 0.320 0.000 3.058 188 G HA2 0.281 4.242 3.960 0.001 0.000 0.282 188 G HA3 0.281 4.242 3.960 0.001 0.000 0.282 188 G C -1.635 173.539 174.900 0.456 0.000 1.248 188 G CA -0.702 44.596 45.100 0.330 0.000 0.822 188 G HN 0.381 nan 8.290 nan 0.000 0.579 189 W N 0.973 122.347 121.300 0.123 0.000 1.890 189 W HA 0.628 5.289 4.660 0.001 0.000 0.293 189 W C -0.097 176.458 176.519 0.060 0.000 0.895 189 W CA -0.412 56.983 57.345 0.084 0.000 1.968 189 W CB 0.590 30.077 29.460 0.045 0.000 2.198 189 W HN 0.837 nan 8.180 nan 0.000 0.401 190 R N 2.381 122.836 120.500 -0.075 0.000 2.535 190 R HA 0.375 4.716 4.340 0.001 0.000 0.274 190 R C -0.848 175.377 176.300 -0.126 0.000 1.090 190 R CA -0.743 55.307 56.100 -0.083 0.000 0.930 190 R CB 1.318 31.624 30.300 0.010 0.000 1.223 190 R HN 0.323 nan 8.270 nan 0.000 0.441 191 K N 1.570 121.882 120.400 -0.145 0.000 2.448 191 K HA 0.251 4.572 4.320 0.001 0.000 0.278 191 K C 0.013 176.575 176.600 -0.063 0.000 1.009 191 K CA 0.087 56.303 56.287 -0.119 0.000 0.995 191 K CB 0.926 33.360 32.500 -0.109 0.000 0.917 191 K HN 0.678 nan 8.250 nan 0.000 0.481 192 S N 2.101 117.771 115.700 -0.049 0.000 2.573 192 S HA 0.031 4.502 4.470 0.001 0.000 0.277 192 S C 0.417 175.003 174.600 -0.023 0.000 1.346 192 S CA -0.493 57.691 58.200 -0.027 0.000 1.034 192 S CB 0.320 63.511 63.200 -0.016 0.000 0.879 192 S HN 0.350 nan 8.310 nan 0.000 0.528 193 L N 3.467 124.678 121.223 -0.021 0.000 2.361 193 L HA 0.203 4.544 4.340 0.001 0.000 0.278 193 L C 1.012 177.877 176.870 -0.009 0.000 1.113 193 L CA -0.284 54.543 54.840 -0.021 0.000 0.849 193 L CB 0.283 42.323 42.059 -0.032 0.000 1.155 193 L HN 0.519 nan 8.230 nan 0.000 0.452 194 R N 2.999 123.497 120.500 -0.004 0.000 2.637 194 R HA 0.139 4.480 4.340 0.001 0.000 0.269 194 R C 1.153 177.458 176.300 0.009 0.000 1.089 194 R CA -0.598 55.509 56.100 0.011 0.000 1.177 194 R CB 0.900 31.207 30.300 0.013 0.000 1.091 194 R HN 0.561 nan 8.270 nan 0.000 0.540 195 I N 1.419 122.002 120.570 0.021 0.000 2.264 195 I HA -0.244 3.927 4.170 0.001 0.000 0.248 195 I C 2.243 178.367 176.117 0.011 0.000 1.111 195 I CA 1.592 62.903 61.300 0.019 0.000 1.382 195 I CB -1.415 36.604 38.000 0.031 0.000 1.060 195 I HN 0.672 nan 8.210 nan 0.000 0.418 196 A N 0.384 123.210 122.820 0.010 0.000 1.969 196 A HA -0.186 4.135 4.320 0.001 0.000 0.218 196 A C 2.224 179.806 177.584 -0.002 0.000 1.169 196 A CA 1.323 53.363 52.037 0.004 0.000 0.635 196 A CB -0.471 18.530 19.000 0.003 0.000 0.810 196 A HN 0.484 nan 8.150 nan 0.000 0.445 197 E N -0.261 119.936 120.200 -0.005 0.000 2.072 197 E HA -0.102 4.249 4.350 0.001 0.000 0.190 197 E C 1.812 178.404 176.600 -0.014 0.000 0.982 197 E CA 1.109 57.502 56.400 -0.011 0.000 0.803 197 E CB -0.262 29.430 29.700 -0.015 0.000 0.755 197 E HN 0.694 nan 8.360 nan 0.000 0.453 198 I N 1.331 121.892 120.570 -0.015 0.000 2.226 198 I HA -0.273 3.898 4.170 0.001 0.000 0.245 198 I C 2.568 178.678 176.117 -0.012 0.000 1.100 198 I CA 0.888 62.176 61.300 -0.021 0.000 1.374 198 I CB -0.341 37.644 38.000 -0.024 0.000 1.057 198 I HN 0.084 nan 8.210 nan 0.000 0.413 199 A N 0.505 123.323 122.820 -0.003 0.000 1.908 199 A HA -0.222 4.099 4.320 0.001 0.000 0.218 199 A C 2.243 179.827 177.584 -0.001 0.000 1.181 199 A CA 1.710 53.748 52.037 0.002 0.000 0.627 199 A CB -0.422 18.581 19.000 0.005 0.000 0.818 199 A HN 0.353 nan 8.150 nan 0.000 0.445 200 E N -0.238 119.960 120.200 -0.004 0.000 2.107 200 E HA -0.079 4.272 4.350 0.001 0.000 0.191 200 E C 1.978 178.573 176.600 -0.008 0.000 0.982 200 E CA 0.799 57.196 56.400 -0.005 0.000 0.809 200 E CB -0.415 29.281 29.700 -0.007 0.000 0.756 200 E HN 0.733 nan 8.360 nan 0.000 0.459 201 I N 0.965 121.528 120.570 -0.012 0.000 2.208 201 I HA -0.276 3.895 4.170 0.001 0.000 0.245 201 I C 2.384 178.494 176.117 -0.012 0.000 1.097 201 I CA 1.072 62.363 61.300 -0.016 0.000 1.363 201 I CB -0.216 37.769 38.000 -0.025 0.000 1.051 201 I HN 0.042 nan 8.210 nan 0.000 0.413 202 I N 0.317 120.882 120.570 -0.008 0.000 2.286 202 I HA -0.278 3.893 4.170 0.001 0.000 0.245 202 I C 2.581 178.700 176.117 0.003 0.000 1.104 202 I CA 1.215 62.513 61.300 -0.002 0.000 1.397 202 I CB -0.383 37.618 38.000 0.003 0.000 1.072 202 I HN 0.170 nan 8.210 nan 0.000 0.417 203 K N 0.864 121.266 120.400 0.003 0.000 2.103 203 K HA -0.180 4.141 4.320 0.001 0.000 0.207 203 K C 2.258 178.860 176.600 0.002 0.000 1.048 203 K CA 1.774 58.064 56.287 0.005 0.000 0.930 203 K CB 0.036 32.538 32.500 0.004 0.000 0.716 203 K HN 0.150 nan 8.250 nan 0.000 0.444 204 S N 0.759 116.458 115.700 -0.001 0.000 2.368 204 S HA -0.079 4.392 4.470 0.001 0.000 0.224 204 S C 1.840 176.439 174.600 -0.002 0.000 1.029 204 S CA 1.175 59.374 58.200 -0.003 0.000 0.988 204 S CB -0.189 63.007 63.200 -0.006 0.000 0.838 204 S HN 0.256 nan 8.310 nan 0.000 0.462 205 I N 1.331 121.899 120.570 -0.003 0.000 2.208 205 I HA -0.186 3.984 4.170 0.001 0.000 0.245 205 I C 2.237 178.357 176.117 0.004 0.000 1.097 205 I CA 1.060 62.359 61.300 -0.001 0.000 1.363 205 I CB -0.198 37.801 38.000 -0.002 0.000 1.051 205 I HN 0.094 nan 8.210 nan 0.000 0.413 206 R N 0.915 121.420 120.500 0.007 0.000 2.316 206 R HA -0.075 4.266 4.340 0.001 0.000 0.202 206 R C 1.681 177.987 176.300 0.010 0.000 1.029 206 R CA 0.594 56.702 56.100 0.012 0.000 1.018 206 R CB -0.690 29.619 30.300 0.016 0.000 0.888 206 R HN 0.538 nan 8.270 nan 0.000 0.471 207 E N -0.135 120.069 120.200 0.006 0.000 2.274 207 E HA -0.059 4.292 4.350 0.001 0.000 0.194 207 E C 1.205 177.808 176.600 0.004 0.000 0.996 207 E CA 0.808 57.211 56.400 0.005 0.000 0.840 207 E CB 0.354 30.055 29.700 0.002 0.000 0.772 207 E HN 0.029 nan 8.360 nan 0.000 0.491 208 V N 0.170 120.086 119.914 0.004 0.000 3.484 208 V HA 0.106 4.227 4.120 0.001 0.000 0.252 208 V C 0.160 176.258 176.094 0.006 0.000 1.282 208 V CA -0.020 62.282 62.300 0.003 0.000 1.104 208 V CB 0.642 32.465 31.823 0.000 0.000 0.868 208 V HN 0.130 nan 8.190 nan 0.000 0.457 209 N N 0.397 119.102 118.700 0.008 0.000 2.616 209 N HA 0.174 4.915 4.740 0.001 0.000 0.281 209 N C -0.135 175.386 175.510 0.017 0.000 1.145 209 N CA -0.096 52.960 53.050 0.011 0.000 0.919 209 N CB 1.993 40.484 38.487 0.007 0.000 1.509 209 N HN 0.189 nan 8.380 nan 0.000 0.537 210 E N 1.191 121.405 120.200 0.023 0.000 2.479 210 E HA 0.197 4.548 4.350 0.001 0.000 0.193 210 E C 0.379 177.007 176.600 0.046 0.000 1.049 210 E CA 0.091 56.511 56.400 0.033 0.000 0.870 210 E CB 0.498 30.217 29.700 0.031 0.000 0.944 210 E HN 0.467 nan 8.360 nan 0.000 0.492 211 N N 0.189 118.915 118.700 0.042 0.000 2.407 211 N HA -0.010 4.731 4.740 0.001 0.000 0.182 211 N C 0.532 176.070 175.510 0.046 0.000 1.079 211 N CA 0.081 53.166 53.050 0.059 0.000 0.882 211 N CB 0.721 39.239 38.487 0.051 0.000 1.106 211 N HN -0.008 nan 8.380 nan 0.000 0.461 212 V N 3.002 122.928 119.914 0.018 0.000 2.617 212 V HA -0.003 4.118 4.120 0.001 0.000 0.304 212 V C 0.241 176.316 176.094 -0.033 0.000 1.040 212 V CA -0.075 62.219 62.300 -0.010 0.000 1.149 212 V CB -0.037 31.780 31.823 -0.009 0.000 0.914 212 V HN 0.045 nan 8.190 nan 0.000 0.487 213 I N 7.214 127.717 120.570 -0.112 0.000 2.517 213 I HA 0.128 4.299 4.170 0.001 0.000 0.285 213 I C 0.011 176.084 176.117 -0.073 0.000 1.106 213 I CA 0.040 61.217 61.300 -0.207 0.000 1.402 213 I CB 0.851 38.568 38.000 -0.472 0.000 1.399 213 I HN 0.285 nan 8.210 nan 0.000 0.535 214 V N 8.044 127.947 119.914 -0.018 0.000 2.334 214 V HA 0.184 4.304 4.120 0.001 0.000 0.267 214 V C -0.241 175.899 176.094 0.077 0.000 1.040 214 V CA -0.414 61.903 62.300 0.029 0.000 0.866 214 V CB 0.741 32.574 31.823 0.017 0.000 1.019 214 V HN 0.408 nan 8.190 nan 0.000 0.468 215 F N 6.616 126.544 119.950 -0.036 0.000 2.415 215 F HA 0.700 5.228 4.527 0.002 0.000 0.348 215 F C -0.299 175.507 175.800 0.009 0.000 1.119 215 F CA -0.646 57.345 58.000 -0.014 0.000 1.069 215 F CB 1.461 40.459 39.000 -0.003 0.000 1.124 215 F HN 0.238 nan 8.300 nan 0.000 0.472 216 V N 5.557 124.970 119.914 -0.834 0.000 2.409 216 V HA 0.183 4.304 4.120 0.001 0.000 0.291 216 V C -0.639 174.850 176.094 -1.009 0.000 1.020 216 V CA -0.980 60.873 62.300 -0.745 0.000 0.848 216 V CB 1.358 32.977 31.823 -0.340 0.000 0.990 216 V HN 0.678 nan 8.190 nan 0.000 0.430 217 D N 3.886 123.834 120.400 -0.753 0.000 2.349 217 D HA -0.002 4.639 4.640 0.001 0.000 0.266 217 D C 0.683 176.853 176.300 -0.216 0.000 1.293 217 D CA 0.410 54.201 54.000 -0.348 0.000 0.926 217 D CB 0.598 41.386 40.800 -0.019 0.000 1.090 217 D HN 0.524 nan 8.370 nan 0.000 0.502 218 N N 2.668 121.253 118.700 -0.192 0.000 2.270 218 N HA 0.012 4.753 4.740 0.001 0.000 0.198 218 N C -0.490 175.018 175.510 -0.003 0.000 1.117 218 N CA -0.358 52.650 53.050 -0.070 0.000 0.845 218 N CB -0.104 38.378 38.487 -0.009 0.000 0.980 218 N HN 0.350 nan 8.380 nan 0.000 0.486 219 C N 1.118 120.387 119.300 -0.052 0.000 2.538 219 C HA -0.095 4.366 4.460 0.001 0.000 0.408 219 C C 0.631 175.655 174.990 0.057 0.000 1.421 219 C CA 0.501 59.463 59.018 -0.093 0.000 1.642 219 C CB -1.927 25.699 27.740 -0.191 0.000 2.553 219 C HN 0.721 nan 8.230 nan 0.000 0.604 220 Y N -0.003 120.325 120.300 0.047 0.000 4.936 220 Y HA -0.248 4.303 4.550 0.001 0.000 0.260 220 Y C 1.745 177.670 175.900 0.040 0.000 0.928 220 Y CA 1.363 59.490 58.100 0.046 0.000 1.869 220 Y CB -1.860 36.620 38.460 0.032 0.000 1.344 220 Y HN 0.828 nan 8.280 nan 0.000 0.521 221 G N -0.651 108.248 108.800 0.165 0.000 3.020 221 G HA2 0.240 4.200 3.960 0.001 0.000 0.217 221 G HA3 0.240 4.200 3.960 0.001 0.000 0.217 221 G C 0.145 175.078 174.900 0.056 0.000 1.144 221 G CA -0.085 45.079 45.100 0.107 0.000 0.760 221 G HN 0.299 nan 8.290 nan 0.000 0.548 222 E N 0.177 120.386 120.200 0.015 0.000 2.415 222 E HA 0.327 4.678 4.350 0.001 0.000 0.263 222 E C 0.134 176.623 176.600 -0.186 0.000 0.995 222 E CA -0.381 55.889 56.400 -0.217 0.000 0.915 222 E CB 0.102 29.605 29.700 -0.328 0.000 0.951 222 E HN 0.184 nan 8.360 nan 0.000 0.449 223 F N 0.222 120.168 119.950 -0.007 0.000 3.021 223 F HA -0.295 4.233 4.527 0.002 0.000 0.294 223 F C 1.070 176.876 175.800 0.010 0.000 0.761 223 F CA 0.528 58.512 58.000 -0.027 0.000 1.102 223 F CB -2.128 36.832 39.000 -0.066 0.000 1.380 223 F HN 0.378 nan 8.300 nan 0.000 0.387 224 V N -1.374 118.632 119.914 0.155 0.000 2.591 224 V HA -0.087 4.034 4.120 0.001 0.000 0.249 224 V C 1.289 177.480 176.094 0.162 0.000 1.053 224 V CA 1.783 64.160 62.300 0.129 0.000 1.068 224 V CB -0.091 31.788 31.823 0.093 0.000 0.689 224 V HN 0.375 nan 8.190 nan 0.000 0.462 225 E N 0.049 120.333 120.200 0.140 0.000 2.316 225 E HA 0.226 4.576 4.350 0.001 0.000 0.258 225 E C 0.580 177.254 176.600 0.124 0.000 0.952 225 E CA -0.422 56.053 56.400 0.125 0.000 0.818 225 E CB 0.870 30.629 29.700 0.097 0.000 1.260 225 E HN 0.152 nan 8.360 nan 0.000 0.416 226 E N 0.977 121.222 120.200 0.075 0.000 2.427 226 E HA -0.003 4.348 4.350 0.001 0.000 0.196 226 E C -0.163 176.524 176.600 0.144 0.000 1.028 226 E CA 0.975 57.440 56.400 0.109 0.000 0.864 226 E CB 0.206 29.802 29.700 -0.173 0.000 0.813 226 E HN 0.216 nan 8.360 nan 0.000 0.514 227 K N 0.183 120.634 120.400 0.084 0.000 2.350 227 K HA 0.384 4.705 4.320 0.001 0.000 0.241 227 K C -0.161 176.483 176.600 0.073 0.000 0.994 227 K CA -0.844 55.491 56.287 0.080 0.000 0.839 227 K CB 1.763 34.294 32.500 0.052 0.000 1.244 227 K HN -0.116 nan 8.250 nan 0.000 0.443 228 E N 0.501 120.754 120.200 0.087 0.000 2.299 228 E HA 0.241 4.592 4.350 0.001 0.000 0.260 228 E C -2.086 174.581 176.600 0.112 0.000 0.944 228 E CA -2.176 54.298 56.400 0.124 0.000 0.815 228 E CB 1.108 30.958 29.700 0.250 0.000 1.252 228 E HN 0.202 nan 8.360 nan 0.000 0.418 229 P HA -0.122 nan 4.420 nan 0.000 0.219 229 P C 1.116 178.450 177.300 0.057 0.000 1.146 229 P CA 1.695 64.820 63.100 0.042 0.000 0.808 229 P CB 0.029 31.724 31.700 -0.009 0.000 0.779 230 T N -4.398 110.216 114.554 0.100 0.000 3.007 230 T HA -0.082 4.269 4.350 0.001 0.000 0.270 230 T C 1.247 176.012 174.700 0.108 0.000 1.107 230 T CA 0.974 63.139 62.100 0.109 0.000 1.118 230 T CB -0.714 68.245 68.868 0.152 0.000 0.889 230 T HN 0.078 nan 8.240 nan 0.000 0.506 231 D N 1.455 121.918 120.400 0.105 0.000 2.348 231 D HA 0.059 4.700 4.640 0.001 0.000 0.211 231 D C 1.487 177.822 176.300 0.059 0.000 0.998 231 D CA 0.613 54.663 54.000 0.084 0.000 0.873 231 D CB 0.623 41.474 40.800 0.083 0.000 0.925 231 D HN 0.576 nan 8.370 nan 0.000 0.524 232 V N -3.900 116.045 119.914 0.051 0.000 2.991 232 V HA 0.659 4.779 4.120 0.001 0.000 0.355 232 V C 0.987 177.100 176.094 0.032 0.000 1.384 232 V CA 0.085 62.407 62.300 0.035 0.000 1.171 232 V CB 0.480 32.318 31.823 0.025 0.000 1.190 232 V HN 0.107 nan 8.190 nan 0.000 0.540 233 G N -0.148 108.677 108.800 0.042 0.000 2.184 233 G HA2 0.034 3.994 3.960 0.001 0.000 0.206 233 G HA3 0.034 3.994 3.960 0.001 0.000 0.206 233 G C 0.447 175.374 174.900 0.046 0.000 0.995 233 G CA 0.011 45.137 45.100 0.043 0.000 0.651 233 G HN 1.741 nan 8.290 nan 0.000 0.511 234 A N 0.404 123.248 122.820 0.040 0.000 2.477 234 A HA 0.525 4.846 4.320 0.001 0.000 0.246 234 A C 1.156 178.786 177.584 0.077 0.000 1.078 234 A CA 0.880 52.937 52.037 0.035 0.000 0.770 234 A CB 0.303 19.302 19.000 -0.001 0.000 1.011 234 A HN 0.187 nan 8.150 nan 0.000 0.494 235 D N 0.503 120.965 120.400 0.103 0.000 2.249 235 D HA 0.131 4.772 4.640 0.001 0.000 0.205 235 D C 0.281 176.718 176.300 0.228 0.000 0.962 235 D CA 1.261 55.378 54.000 0.195 0.000 0.860 235 D CB 0.307 41.235 40.800 0.213 0.000 0.955 235 D HN 0.556 nan 8.370 nan 0.000 0.505 236 I N 0.397 121.071 120.570 0.173 0.000 2.785 236 I HA 0.235 4.406 4.170 0.001 0.000 0.293 236 I C -1.774 174.439 176.117 0.161 0.000 1.446 236 I CA -0.806 60.617 61.300 0.204 0.000 1.028 236 I CB 2.065 40.221 38.000 0.261 0.000 1.349 236 I HN -0.213 nan 8.210 nan 0.000 0.438 237 I N 4.140 124.751 120.570 0.067 0.000 3.042 237 I HA 1.020 5.191 4.170 0.001 0.000 0.310 237 I C -1.173 174.905 176.117 -0.065 0.000 1.117 237 I CA -0.640 60.591 61.300 -0.116 0.000 1.003 237 I CB 2.166 40.055 38.000 -0.185 0.000 1.228 237 I HN 0.635 nan 8.210 nan 0.000 0.443 238 A N 1.880 124.564 122.820 -0.227 0.000 2.572 238 A HA 0.992 5.313 4.320 0.001 0.000 0.295 238 A C -0.604 176.551 177.584 -0.715 0.000 1.072 238 A CA -0.090 51.671 52.037 -0.459 0.000 0.691 238 A CB 1.545 20.495 19.000 -0.083 0.000 1.291 238 A HN 1.455 nan 8.150 nan 0.000 0.404 239 G N -0.758 107.325 108.800 -1.195 0.000 2.600 239 G HA2 0.612 4.573 3.960 0.001 0.000 0.293 239 G HA3 0.612 4.573 3.960 0.001 0.000 0.293 239 G C -1.084 173.534 174.900 -0.470 0.000 1.408 239 G CA 0.327 44.982 45.100 -0.742 0.000 0.782 239 G HN 1.471 nan 8.290 nan 0.000 0.482 240 S N -0.885 114.733 115.700 -0.136 0.000 2.451 240 S HA 0.467 4.938 4.470 0.001 0.000 0.301 240 S C 1.156 175.820 174.600 0.107 0.000 1.116 240 S CA -0.786 57.385 58.200 -0.047 0.000 1.093 240 S CB 1.002 64.147 63.200 -0.093 0.000 1.017 240 S HN 0.475 nan 8.310 nan 0.000 0.482 241 L N 4.918 126.224 121.223 0.138 0.000 2.478 241 L HA 0.135 4.476 4.340 0.001 0.000 0.223 241 L C 1.659 178.607 176.870 0.130 0.000 1.140 241 L CA 0.653 55.603 54.840 0.183 0.000 0.842 241 L CB -0.435 41.730 42.059 0.177 0.000 0.953 241 L HN 0.780 nan 8.230 nan 0.000 0.452 242 I N -3.790 116.832 120.570 0.086 0.000 3.861 242 I HA 0.113 4.284 4.170 0.001 0.000 0.329 242 I C 0.889 177.045 176.117 0.064 0.000 1.321 242 I CA -0.066 61.282 61.300 0.078 0.000 1.126 242 I CB -0.072 37.970 38.000 0.070 0.000 1.018 242 I HN 0.059 nan 8.210 nan 0.000 0.407 243 K N 0.830 121.255 120.400 0.040 0.000 2.415 243 K HA 0.398 4.719 4.320 0.001 0.000 0.275 243 K C 0.663 177.323 176.600 0.101 0.000 1.019 243 K CA -0.639 55.662 56.287 0.023 0.000 1.173 243 K CB 0.077 32.477 32.500 -0.166 0.000 1.602 243 K HN -0.110 nan 8.250 nan 0.000 0.717 244 N N 1.419 120.190 118.700 0.119 0.000 2.049 244 N HA -0.238 4.502 4.740 0.001 0.000 0.198 244 N C 1.665 177.287 175.510 0.186 0.000 1.030 244 N CA 1.459 54.605 53.050 0.159 0.000 0.870 244 N CB -0.499 38.083 38.487 0.159 0.000 1.045 244 N HN 0.394 nan 8.380 nan 0.000 0.434 245 I N 0.119 120.790 120.570 0.169 0.000 2.916 245 I HA -0.058 4.113 4.170 0.001 0.000 0.267 245 I C 1.607 177.853 176.117 0.214 0.000 1.263 245 I CA 0.698 62.109 61.300 0.184 0.000 1.471 245 I CB -0.176 37.847 38.000 0.037 0.000 1.089 245 I HN 0.182 nan 8.210 nan 0.000 0.468 246 G N -0.339 108.577 108.800 0.192 0.000 2.813 246 G HA2 0.079 4.040 3.960 0.001 0.000 0.209 246 G HA3 0.079 4.040 3.960 0.001 0.000 0.209 246 G C 1.324 176.315 174.900 0.151 0.000 1.150 246 G CA 0.388 45.594 45.100 0.175 0.000 0.785 246 G HN 0.579 nan 8.290 nan 0.000 0.535 247 G N -0.639 108.250 108.800 0.148 0.000 2.187 247 G HA2 0.121 4.082 3.960 0.001 0.000 0.261 247 G HA3 0.121 4.082 3.960 0.001 0.000 0.261 247 G C 1.348 176.312 174.900 0.106 0.000 1.000 247 G CA 1.043 46.214 45.100 0.118 0.000 0.718 247 G HN 1.830 nan 8.290 nan 0.000 0.519 248 G N -1.358 107.511 108.800 0.115 0.000 2.184 248 G HA2 -0.333 3.628 3.960 0.001 0.000 0.264 248 G HA3 -0.333 3.628 3.960 0.001 0.000 0.264 248 G C 1.097 176.048 174.900 0.086 0.000 0.975 248 G CA 1.023 46.190 45.100 0.111 0.000 0.642 248 G HN 1.183 nan 8.290 nan 0.000 0.536 249 I N 0.834 121.451 120.570 0.079 0.000 3.339 249 I HA 0.382 4.553 4.170 0.001 0.000 0.285 249 I C 1.948 178.106 176.117 0.068 0.000 1.201 249 I CA 0.481 61.814 61.300 0.056 0.000 1.434 249 I CB 0.035 38.066 38.000 0.051 0.000 1.152 249 I HN 0.336 nan 8.210 nan 0.000 0.443 250 A N 1.214 124.089 122.820 0.091 0.000 2.511 250 A HA 0.162 4.483 4.320 0.001 0.000 0.242 250 A C 1.311 178.943 177.584 0.080 0.000 1.069 250 A CA 0.675 52.767 52.037 0.091 0.000 0.763 250 A CB -0.091 18.978 19.000 0.114 0.000 1.001 250 A HN 0.463 nan 8.150 nan 0.000 0.498 251 T N -0.948 113.646 114.554 0.065 0.000 3.044 251 T HA 0.382 4.733 4.350 0.001 0.000 0.250 251 T C 0.601 175.330 174.700 0.049 0.000 1.081 251 T CA 0.787 62.920 62.100 0.056 0.000 1.040 251 T CB -0.042 68.850 68.868 0.039 0.000 0.962 251 T HN 1.003 nan 8.240 nan 0.000 0.506 252 T N -1.204 113.383 114.554 0.055 0.000 2.686 252 T HA 0.541 4.892 4.350 0.001 0.000 0.308 252 T C -0.791 173.959 174.700 0.085 0.000 1.667 252 T CA 0.550 62.684 62.100 0.057 0.000 0.987 252 T CB 1.023 69.905 68.868 0.023 0.000 1.652 252 T HN 1.238 nan 8.240 nan 0.000 0.496 253 G N -0.597 108.271 108.800 0.114 0.000 2.434 253 G HA2 0.487 4.447 3.960 0.001 0.000 0.671 253 G HA3 0.487 4.447 3.960 0.001 0.000 0.671 253 G C -0.208 174.792 174.900 0.167 0.000 1.280 253 G CA -0.047 45.160 45.100 0.178 0.000 0.975 253 G HN 1.799 nan 8.290 nan 0.000 0.510 254 G N -1.712 107.213 108.800 0.209 0.000 2.608 254 G HA2 0.967 4.928 3.960 0.001 0.000 0.291 254 G HA3 0.967 4.928 3.960 0.001 0.000 0.291 254 G C -1.216 173.638 174.900 -0.076 0.000 1.425 254 G CA 0.402 45.434 45.100 -0.112 0.000 0.787 254 G HN 2.180 nan 8.290 nan 0.000 0.484 255 Y N -1.314 118.801 120.300 -0.309 0.000 2.553 255 Y HA 0.854 5.405 4.550 0.001 0.000 0.347 255 Y C -1.119 174.672 175.900 -0.182 0.000 1.019 255 Y CA -1.722 56.270 58.100 -0.180 0.000 1.032 255 Y CB 1.704 40.134 38.460 -0.051 0.000 1.284 255 Y HN 0.514 nan 8.280 nan 0.000 0.466 256 I N 2.871 123.487 120.570 0.077 0.000 2.533 256 I HA 0.836 5.007 4.170 0.001 0.000 0.290 256 I C -0.839 175.389 176.117 0.186 0.000 1.056 256 I CA -1.184 60.157 61.300 0.067 0.000 1.057 256 I CB 2.125 40.206 38.000 0.135 0.000 1.240 256 I HN 0.950 nan 8.210 nan 0.000 0.423 257 A N 3.966 126.853 122.820 0.111 0.000 2.515 257 A HA 1.009 5.330 4.320 0.001 0.000 0.298 257 A C -0.343 177.281 177.584 0.066 0.000 1.059 257 A CA -0.041 52.045 52.037 0.080 0.000 0.698 257 A CB 1.979 20.943 19.000 -0.060 0.000 1.289 257 A HN 1.046 nan 8.150 nan 0.000 0.404 258 G N 0.627 109.483 108.800 0.093 0.000 2.373 258 G HA2 0.283 4.243 3.960 0.001 0.000 0.250 258 G HA3 0.283 4.243 3.960 0.001 0.000 0.250 258 G C -1.286 173.670 174.900 0.094 0.000 1.304 258 G CA -0.919 44.250 45.100 0.114 0.000 0.948 258 G HN 0.727 nan 8.290 nan 0.000 0.474 259 K N 0.718 121.178 120.400 0.100 0.000 2.436 259 K HA 0.086 4.406 4.320 0.001 0.000 0.275 259 K C 1.214 177.760 176.600 -0.089 0.000 0.999 259 K CA -0.138 56.132 56.287 -0.029 0.000 0.980 259 K CB 1.478 33.883 32.500 -0.160 0.000 0.919 259 K HN 0.616 nan 8.250 nan 0.000 0.484 260 E N 3.356 123.493 120.200 -0.104 0.000 2.097 260 E HA -0.284 4.067 4.350 0.001 0.000 0.196 260 E C 1.559 178.062 176.600 -0.162 0.000 1.000 260 E CA 1.711 58.051 56.400 -0.101 0.000 0.804 260 E CB 0.175 29.829 29.700 -0.077 0.000 0.740 260 E HN 0.710 nan 8.360 nan 0.000 0.454 261 E N -0.917 119.116 120.200 -0.279 0.000 2.058 261 E HA -0.216 4.135 4.350 0.001 0.000 0.194 261 E C 1.919 178.405 176.600 -0.190 0.000 0.997 261 E CA 1.440 57.659 56.400 -0.301 0.000 0.801 261 E CB -0.213 29.197 29.700 -0.484 0.000 0.746 261 E HN 0.316 nan 8.360 nan 0.000 0.450 262 Y N -0.240 120.042 120.300 -0.031 0.000 2.337 262 Y HA -0.028 4.523 4.550 0.001 0.000 0.293 262 Y C 2.313 178.166 175.900 -0.079 0.000 1.123 262 Y CA 0.325 58.401 58.100 -0.039 0.000 1.201 262 Y CB -0.591 37.866 38.460 -0.006 0.000 1.011 262 Y HN -0.041 nan 8.280 nan 0.000 0.545 263 V N -0.708 119.229 119.914 0.039 0.000 2.307 263 V HA -0.249 3.872 4.120 0.001 0.000 0.245 263 V C 2.213 178.176 176.094 -0.218 0.000 1.045 263 V CA 2.358 64.629 62.300 -0.049 0.000 1.024 263 V CB -1.083 30.734 31.823 -0.010 0.000 0.651 263 V HN 0.369 nan 8.190 nan 0.000 0.449 264 T N -0.715 113.694 114.554 -0.242 0.000 2.720 264 T HA -0.226 4.125 4.350 0.001 0.000 0.268 264 T C 2.009 176.336 174.700 -0.622 0.000 1.037 264 T CA 1.343 63.175 62.100 -0.447 0.000 1.144 264 T CB -0.266 68.406 68.868 -0.327 0.000 0.864 264 T HN 0.364 nan 8.240 nan 0.000 0.444 265 Q N 0.716 120.351 119.800 -0.274 0.000 2.124 265 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 265 Q C 2.709 178.613 176.000 -0.159 0.000 0.977 265 Q CA 1.518 57.248 55.803 -0.122 0.000 0.850 265 Q CB -0.789 27.985 28.738 0.061 0.000 0.901 265 Q HN 0.591 nan 8.270 nan 0.000 0.429 266 A N 1.008 123.720 122.820 -0.181 0.000 1.908 266 A HA -0.197 4.124 4.320 0.001 0.000 0.218 266 A C 2.357 179.763 177.584 -0.297 0.000 1.181 266 A CA 2.416 54.357 52.037 -0.161 0.000 0.627 266 A CB -1.051 17.881 19.000 -0.114 0.000 0.818 266 A HN 0.574 nan 8.150 nan 0.000 0.445 267 T N -3.049 111.143 114.554 -0.603 0.000 2.803 267 T HA -0.147 4.204 4.350 0.001 0.000 0.269 267 T C 1.454 175.916 174.700 -0.397 0.000 1.052 267 T CA 1.546 63.166 62.100 -0.800 0.000 1.136 267 T CB -0.603 67.636 68.868 -1.048 0.000 0.864 267 T HN 0.240 nan 8.240 nan 0.000 0.467 268 F N 1.833 121.670 119.950 -0.188 0.000 2.407 268 F HA 0.319 4.847 4.527 0.002 0.000 0.299 268 F C 2.591 178.330 175.800 -0.102 0.000 1.097 268 F CA 0.000 57.926 58.000 -0.124 0.000 1.422 268 F CB -0.721 38.222 39.000 -0.095 0.000 1.067 268 F HN 0.171 nan 8.300 nan 0.000 0.539 269 R N 0.696 121.232 120.500 0.060 0.000 2.093 269 R HA -0.012 4.329 4.340 0.001 0.000 0.224 269 R C 1.816 178.125 176.300 0.015 0.000 1.101 269 R CA 1.175 57.284 56.100 0.015 0.000 0.979 269 R CB -0.970 29.348 30.300 0.031 0.000 0.877 269 R HN 0.135 nan 8.270 nan 0.000 0.441 270 V N 0.254 120.168 119.914 -0.001 0.000 2.358 270 V HA -0.155 3.966 4.120 0.001 0.000 0.246 270 V C 1.822 177.916 176.094 -0.000 0.000 1.047 270 V CA 2.078 64.384 62.300 0.010 0.000 1.035 270 V CB -0.521 31.267 31.823 -0.059 0.000 0.658 270 V HN 0.719 nan 8.190 nan 0.000 0.452 271 T N -1.499 113.048 114.554 -0.012 0.000 2.435 271 T HA 0.519 4.870 4.350 0.001 0.000 0.177 271 T C 0.094 174.806 174.700 0.021 0.000 0.716 271 T CA 0.613 62.715 62.100 0.003 0.000 1.523 271 T CB 0.758 69.621 68.868 -0.007 0.000 2.878 271 T HN 0.461 nan 8.240 nan 0.000 0.405 272 V N -2.285 117.656 119.914 0.045 0.000 3.147 272 V HA 0.700 4.820 4.120 0.001 0.000 0.306 272 V C -3.319 172.804 176.094 0.048 0.000 1.209 272 V CA -3.112 59.203 62.300 0.026 0.000 1.023 272 V CB 1.231 33.043 31.823 -0.019 0.000 1.059 272 V HN 0.414 nan 8.190 nan 0.000 0.435 273 P HA 0.272 nan 4.420 nan 0.000 0.261 273 P C 1.063 178.146 177.300 -0.362 0.000 1.173 273 P CA 2.319 65.156 63.100 -0.438 0.000 0.760 273 P CB 0.544 32.047 31.700 -0.328 0.000 0.783 274 G N 2.390 110.868 108.800 -0.536 0.000 2.268 274 G HA2 -0.296 3.665 3.960 0.001 0.000 0.240 274 G HA3 -0.296 3.665 3.960 0.001 0.000 0.240 274 G C 0.807 175.688 174.900 -0.031 0.000 1.010 274 G CA 0.329 45.294 45.100 -0.225 0.000 0.618 274 G HN 0.493 nan 8.290 nan 0.000 0.516 275 I N 0.385 120.986 120.570 0.053 0.000 3.136 275 I HA 0.395 4.566 4.170 0.001 0.000 0.262 275 I C 2.353 178.559 176.117 0.148 0.000 1.132 275 I CA 0.875 62.215 61.300 0.066 0.000 1.450 275 I CB -0.455 37.548 38.000 0.005 0.000 1.315 275 I HN 0.823 nan 8.210 nan 0.000 0.460 276 G N 1.443 110.391 108.800 0.246 0.000 2.611 276 G HA2 -0.342 3.619 3.960 0.001 0.000 0.301 276 G HA3 -0.342 3.619 3.960 0.001 0.000 0.301 276 G C 0.873 175.737 174.900 -0.060 0.000 1.233 276 G CA 0.230 45.338 45.100 0.014 0.000 0.993 276 G HN 0.545 nan 8.290 nan 0.000 0.553 277 G N -0.362 108.385 108.800 -0.089 0.000 3.371 277 G HA2 0.444 4.405 3.960 0.001 0.000 0.248 277 G HA3 0.444 4.405 3.960 0.001 0.000 0.248 277 G C 1.111 176.049 174.900 0.064 0.000 1.161 277 G CA 1.160 46.322 45.100 0.103 0.000 0.796 277 G HN 0.525 nan 8.290 nan 0.000 0.539 278 E N -0.184 120.028 120.200 0.020 0.000 2.216 278 E HA 0.007 4.358 4.350 0.001 0.000 0.192 278 E C 0.590 177.186 176.600 -0.007 0.000 0.988 278 E CA 0.300 56.705 56.400 0.008 0.000 0.834 278 E CB 0.183 29.884 29.700 0.002 0.000 0.772 278 E HN 0.318 nan 8.360 nan 0.000 0.479 279 C N -0.077 119.211 119.300 -0.020 0.000 2.454 279 C HA 0.805 5.265 4.460 0.001 0.000 0.336 279 C C 0.648 175.610 174.990 -0.047 0.000 1.189 279 C CA -0.184 58.821 59.018 -0.023 0.000 1.877 279 C CB 1.334 29.047 27.740 -0.046 0.000 2.348 279 C HN 0.460 nan 8.230 nan 0.000 0.508 280 G N 2.348 111.129 108.800 -0.031 0.000 2.372 280 G HA2 0.232 4.193 3.960 0.001 0.000 0.207 280 G HA3 0.232 4.193 3.960 0.001 0.000 0.207 280 G C -0.481 174.396 174.900 -0.039 0.000 1.473 280 G CA -0.050 44.987 45.100 -0.105 0.000 1.183 280 G HN 1.073 nan 8.290 nan 0.000 0.607 281 S N 0.442 116.101 115.700 -0.067 0.000 2.608 281 S HA 0.698 5.169 4.470 0.001 0.000 0.261 281 S C 1.218 175.590 174.600 -0.379 0.000 1.314 281 S CA 0.576 58.664 58.200 -0.187 0.000 0.992 281 S CB 1.653 64.712 63.200 -0.236 0.000 0.935 281 S HN 1.734 nan 8.310 nan 0.000 0.564 282 T N -3.316 111.012 114.554 -0.377 0.000 3.288 282 T HA 0.341 4.692 4.350 0.001 0.000 0.293 282 T C 0.010 174.646 174.700 -0.106 0.000 1.008 282 T CA -0.481 61.480 62.100 -0.232 0.000 0.929 282 T CB -1.035 67.831 68.868 -0.003 0.000 1.152 282 T HN 0.657 nan 8.240 nan 0.000 0.517 283 F N 1.387 121.336 119.950 -0.000 0.000 3.048 283 F HA -0.159 4.369 4.527 0.001 0.000 0.287 283 F C 1.615 177.419 175.800 0.006 0.000 0.796 283 F CA 0.811 58.803 58.000 -0.014 0.000 1.111 283 F CB -2.316 36.650 39.000 -0.056 0.000 1.320 283 F HN 0.686 nan 8.300 nan 0.000 0.430 284 G N -1.029 107.843 108.800 0.120 0.000 2.155 284 G HA2 -0.095 3.866 3.960 0.001 0.000 0.257 284 G HA3 -0.095 3.866 3.960 0.001 0.000 0.257 284 G C 0.318 175.286 174.900 0.114 0.000 0.983 284 G CA 0.600 45.765 45.100 0.108 0.000 0.676 284 G HN 1.560 nan 8.290 nan 0.000 0.528 288 S N 1.248 116.949 115.700 0.002 0.000 2.402 288 S HA -0.044 4.427 4.470 0.001 0.000 0.229 288 S C 1.884 176.542 174.600 0.097 0.000 1.021 288 S CA 1.106 59.325 58.200 0.033 0.000 0.974 288 S CB -0.262 62.957 63.200 0.031 0.000 0.800 288 S HN 0.359 nan 8.310 nan 0.000 0.484 289 L N -0.905 120.387 121.223 0.114 0.000 2.109 289 L HA 0.006 4.347 4.340 0.001 0.000 0.207 289 L C 2.580 179.551 176.870 0.169 0.000 1.086 289 L CA 1.337 56.241 54.840 0.107 0.000 0.760 289 L CB -0.661 41.409 42.059 0.017 0.000 0.910 289 L HN 0.258 nan 8.230 nan 0.000 0.437 290 Y N 0.260 120.693 120.300 0.222 0.000 2.133 290 Y HA -0.257 4.294 4.550 0.001 0.000 0.287 290 Y C 2.753 178.903 175.900 0.416 0.000 1.134 290 Y CA 1.706 60.032 58.100 0.378 0.000 1.133 290 Y CB -0.260 38.470 38.460 0.451 0.000 0.987 290 Y HN 0.177 nan 8.280 nan 0.000 0.502 291 E N -0.283 120.129 120.200 0.352 0.000 2.077 291 E HA -0.169 4.181 4.350 0.001 0.000 0.193 291 E C 2.499 179.235 176.600 0.225 0.000 0.989 291 E CA 1.125 57.653 56.400 0.213 0.000 0.800 291 E CB -0.501 29.230 29.700 0.052 0.000 0.746 291 E HN 0.502 nan 8.360 nan 0.000 0.452 292 G N 1.418 110.335 108.800 0.195 0.000 2.440 292 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 292 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 292 G C 1.505 176.523 174.900 0.197 0.000 1.154 292 G CA 0.909 46.110 45.100 0.168 0.000 0.767 292 G HN 0.318 nan 8.290 nan 0.000 0.552 293 L N -0.324 121.064 121.223 0.274 0.000 2.042 293 L HA 0.180 4.521 4.340 0.001 0.000 0.210 293 L C 1.538 178.534 176.870 0.210 0.000 1.076 293 L CA 0.643 55.648 54.840 0.276 0.000 0.749 293 L CB -0.672 41.599 42.059 0.354 0.000 0.893 293 L HN 0.177 nan 8.230 nan 0.000 0.432 297 P HA -0.146 nan 4.420 nan 0.000 0.216 297 P C 1.320 178.500 177.300 -0.201 0.000 1.150 297 P CA 1.873 64.657 63.100 -0.525 0.000 0.837 297 P CB -0.144 31.129 31.700 -0.712 0.000 0.786 298 H N -0.839 118.078 119.070 -0.255 0.000 2.284 298 H HA -0.064 4.493 4.556 0.001 0.000 0.304 298 H C 1.727 177.004 175.328 -0.085 0.000 1.069 298 H CA 1.471 57.422 56.048 -0.162 0.000 1.327 298 H CB -0.673 28.986 29.762 -0.172 0.000 1.387 298 H HN -0.251 nan 8.280 nan 0.000 0.498 299 V N 0.213 120.176 119.914 0.081 0.000 2.392 299 V HA -0.287 3.834 4.120 0.001 0.000 0.249 299 V C 2.348 178.454 176.094 0.021 0.000 1.059 299 V CA 2.235 64.577 62.300 0.071 0.000 1.051 299 V CB -0.787 31.103 31.823 0.111 0.000 0.658 299 V HN 0.594 nan 8.190 nan 0.000 0.455 300 T N 0.267 114.841 114.554 0.034 0.000 2.720 300 T HA -0.120 4.231 4.350 0.001 0.000 0.268 300 T C 1.798 176.478 174.700 -0.033 0.000 1.037 300 T CA 1.415 63.547 62.100 0.054 0.000 1.144 300 T CB -0.190 68.765 68.868 0.144 0.000 0.864 300 T HN 0.231 nan 8.240 nan 0.000 0.444 301 I N 1.105 121.607 120.570 -0.113 0.000 2.617 301 I HA 0.002 4.173 4.170 0.001 0.000 0.256 301 I C 2.356 178.316 176.117 -0.262 0.000 1.167 301 I CA 0.870 62.050 61.300 -0.199 0.000 1.469 301 I CB -0.906 36.977 38.000 -0.195 0.000 1.098 301 I HN 0.218 nan 8.210 nan 0.000 0.436 302 E N 1.304 121.369 120.200 -0.224 0.000 2.077 302 E HA -0.160 4.191 4.350 0.001 0.000 0.193 302 E C 2.312 178.893 176.600 -0.033 0.000 0.989 302 E CA 1.467 57.788 56.400 -0.131 0.000 0.800 302 E CB -0.123 29.555 29.700 -0.036 0.000 0.746 302 E HN 0.442 nan 8.360 nan 0.000 0.452 303 A N 0.939 123.749 122.820 -0.017 0.000 1.929 303 A HA -0.084 4.237 4.320 0.001 0.000 0.216 303 A C 2.623 180.197 177.584 -0.017 0.000 1.176 303 A CA 1.108 53.163 52.037 0.029 0.000 0.628 303 A CB -0.547 18.489 19.000 0.060 0.000 0.816 303 A HN 0.120 nan 8.150 nan 0.000 0.444 304 V N 0.468 120.311 119.914 -0.118 0.000 2.287 304 V HA -0.316 3.805 4.120 0.001 0.000 0.248 304 V C 2.434 178.383 176.094 -0.242 0.000 1.053 304 V CA 2.434 64.592 62.300 -0.236 0.000 1.027 304 V CB -0.771 30.781 31.823 -0.452 0.000 0.646 304 V HN 0.544 nan 8.190 nan 0.000 0.447 305 K N 0.258 120.447 120.400 -0.351 0.000 2.103 305 K HA -0.144 4.176 4.320 0.001 0.000 0.207 305 K C 2.257 178.942 176.600 0.141 0.000 1.048 305 K CA 1.522 57.509 56.287 -0.500 0.000 0.930 305 K CB -0.689 31.036 32.500 -1.293 0.000 0.716 305 K HN 0.578 nan 8.250 nan 0.000 0.444 306 G N 1.112 110.094 108.800 0.303 0.000 2.418 306 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 306 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 306 G C 1.616 176.729 174.900 0.355 0.000 1.158 306 G CA 0.945 46.315 45.100 0.449 0.000 0.771 306 G HN 0.359 nan 8.290 nan 0.000 0.545 307 A N 0.127 123.066 122.820 0.199 0.000 1.877 307 A HA 0.083 4.404 4.320 0.001 0.000 0.216 307 A C 2.609 180.307 177.584 0.190 0.000 1.186 307 A CA 1.840 53.965 52.037 0.147 0.000 0.620 307 A CB -0.662 18.371 19.000 0.055 0.000 0.822 307 A HN 0.248 nan 8.150 nan 0.000 0.443 308 V N -1.179 118.880 119.914 0.241 0.000 2.358 308 V HA -0.218 3.903 4.120 0.001 0.000 0.246 308 V C 2.294 178.622 176.094 0.390 0.000 1.047 308 V CA 2.081 64.575 62.300 0.323 0.000 1.035 308 V CB -0.933 31.137 31.823 0.411 0.000 0.658 308 V HN 0.643 nan 8.190 nan 0.000 0.452 309 F N 0.382 120.572 119.950 0.401 0.000 2.134 309 F HA -0.230 4.298 4.527 0.001 0.000 0.299 309 F C 2.522 178.466 175.800 0.239 0.000 1.097 309 F CA 1.662 59.880 58.000 0.364 0.000 1.264 309 F CB -0.834 38.551 39.000 0.641 0.000 1.001 309 F HN 0.226 nan 8.300 nan 0.000 0.479 310 C N 0.929 120.332 119.300 0.172 0.000 2.413 310 C HA -0.129 4.332 4.460 0.001 0.000 0.277 310 C C 3.098 178.041 174.990 -0.079 0.000 1.228 310 C CA 1.695 60.716 59.018 0.005 0.000 1.731 310 C CB -1.815 26.013 27.740 0.146 0.000 2.042 310 C HN 0.667 nan 8.230 nan 0.000 0.468 311 A N 0.553 123.374 122.820 0.002 0.000 1.884 311 A HA -0.280 4.041 4.320 0.001 0.000 0.219 311 A C 2.232 179.783 177.584 -0.055 0.000 1.197 311 A CA 2.618 54.655 52.037 0.000 0.000 0.637 311 A CB -0.816 18.240 19.000 0.093 0.000 0.827 311 A HN 0.656 nan 8.150 nan 0.000 0.450 312 R N -0.254 120.183 120.500 -0.106 0.000 2.066 312 R HA 0.129 4.470 4.340 0.001 0.000 0.232 312 R C 1.183 177.315 176.300 -0.280 0.000 1.131 312 R CA 0.932 56.863 56.100 -0.282 0.000 0.955 312 R CB -0.778 29.278 30.300 -0.407 0.000 0.851 312 R HN 0.589 nan 8.270 nan 0.000 0.432 316 L N 1.397 122.575 121.223 -0.075 0.000 2.127 316 L HA -0.064 4.277 4.340 0.001 0.000 0.211 316 L C 2.389 179.240 176.870 -0.032 0.000 1.089 316 L CA 1.611 56.410 54.840 -0.068 0.000 0.757 316 L CB -0.461 41.548 42.059 -0.083 0.000 0.899 316 L HN 0.293 nan 8.230 nan 0.000 0.434 317 A N -0.757 122.073 122.820 0.017 0.000 2.238 317 A HA 0.277 4.598 4.320 0.001 0.000 0.208 317 A C 1.753 179.257 177.584 -0.134 0.000 1.177 317 A CA 0.930 52.989 52.037 0.037 0.000 0.804 317 A CB -0.209 18.927 19.000 0.226 0.000 0.823 317 A HN 0.555 nan 8.150 nan 0.000 0.482 318 G N -2.415 106.288 108.800 -0.161 0.000 2.184 318 G HA2 -0.174 3.787 3.960 0.001 0.000 0.206 318 G HA3 -0.174 3.787 3.960 0.001 0.000 0.206 318 G C -0.070 174.609 174.900 -0.369 0.000 0.995 318 G CA -0.148 44.773 45.100 -0.299 0.000 0.651 318 G HN 0.281 nan 8.290 nan 0.000 0.511 319 F N 1.613 121.501 119.950 -0.104 0.000 2.385 319 F HA 0.572 5.099 4.527 0.001 0.000 0.336 319 F C 0.602 176.341 175.800 -0.101 0.000 1.100 319 F CA -0.953 56.959 58.000 -0.146 0.000 1.116 319 F CB 1.048 39.887 39.000 -0.267 0.000 1.166 319 F HN -0.065 nan 8.300 nan 0.000 0.511 320 D N 2.294 122.759 120.400 0.108 0.000 2.348 320 D HA 0.355 4.996 4.640 0.001 0.000 0.253 320 D C -0.781 175.675 176.300 0.259 0.000 1.161 320 D CA 0.140 54.232 54.000 0.153 0.000 0.876 320 D CB 0.992 41.854 40.800 0.103 0.000 1.160 320 D HN 0.346 nan 8.370 nan 0.000 0.459 321 V N 1.503 121.568 119.914 0.252 0.000 3.074 321 V HA 0.841 4.962 4.120 0.001 0.000 0.314 321 V C -1.256 174.809 176.094 -0.047 0.000 1.117 321 V CA -0.960 61.423 62.300 0.139 0.000 1.014 321 V CB 1.975 33.796 31.823 -0.003 0.000 1.057 321 V HN 0.395 nan 8.190 nan 0.000 0.438 322 L N 3.036 124.058 121.223 -0.334 0.000 2.543 322 L HA 0.806 5.147 4.340 0.001 0.000 0.265 322 L C -2.850 173.820 176.870 -0.334 0.000 0.945 322 L CA -1.243 53.277 54.840 -0.533 0.000 0.869 322 L CB 2.570 43.844 42.059 -1.308 0.000 1.294 322 L HN 0.603 nan 8.230 nan 0.000 0.405 323 P HA 0.260 nan 4.420 nan 0.000 0.275 323 P C -1.092 176.162 177.300 -0.076 0.000 1.266 323 P CA -0.480 62.527 63.100 -0.156 0.000 0.793 323 P CB 0.451 32.099 31.700 -0.088 0.000 1.074 324 K N 0.483 120.859 120.400 -0.039 0.000 2.138 324 K HA 0.071 4.392 4.320 0.001 0.000 0.251 324 K C 1.381 178.035 176.600 0.089 0.000 1.015 324 K CA -0.062 56.257 56.287 0.053 0.000 0.917 324 K CB -0.405 32.122 32.500 0.045 0.000 1.021 324 K HN 0.558 nan 8.250 nan 0.000 0.485 325 Y N 1.025 121.324 120.300 -0.002 0.000 2.241 325 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 325 Y C 1.005 176.935 175.900 0.049 0.000 1.166 325 Y CA 1.815 59.936 58.100 0.034 0.000 1.203 325 Y CB -0.575 37.897 38.460 0.020 0.000 0.977 325 Y HN 0.629 nan 8.280 nan 0.000 0.529 326 N N -0.558 117.765 118.700 -0.628 0.000 2.230 326 N HA -0.000 4.740 4.740 0.001 0.000 0.202 326 N C -1.048 174.284 175.510 -0.296 0.000 1.119 326 N CA 0.029 52.737 53.050 -0.571 0.000 0.851 326 N CB -0.488 37.485 38.487 -0.858 0.000 0.990 326 N HN 0.250 nan 8.380 nan 0.000 0.497 327 D N 1.835 122.134 120.400 -0.168 0.000 2.339 327 D HA 0.081 4.722 4.640 0.001 0.000 0.256 327 D C 0.065 176.342 176.300 -0.039 0.000 1.214 327 D CA 0.106 54.045 54.000 -0.102 0.000 0.877 327 D CB 1.039 41.797 40.800 -0.070 0.000 1.111 327 D HN -0.034 nan 8.370 nan 0.000 0.478 328 K N 2.959 123.321 120.400 -0.063 0.000 2.412 328 K HA 0.123 4.444 4.320 0.001 0.000 0.281 328 K C 0.646 177.323 176.600 0.129 0.000 1.027 328 K CA -0.389 55.916 56.287 0.031 0.000 0.989 328 K CB 0.725 33.163 32.500 -0.103 0.000 0.935 328 K HN 0.151 nan 8.250 nan 0.000 0.475 329 R N 0.970 121.625 120.500 0.259 0.000 2.531 329 R HA 0.144 4.485 4.340 0.001 0.000 0.273 329 R C 1.113 177.497 176.300 0.139 0.000 1.070 329 R CA -0.251 55.937 56.100 0.148 0.000 1.112 329 R CB 0.477 30.820 30.300 0.071 0.000 1.049 329 R HN 0.616 nan 8.270 nan 0.000 0.508 330 T N -0.907 113.693 114.554 0.077 0.000 2.958 330 T HA 0.055 4.406 4.350 0.001 0.000 0.256 330 T C -0.489 174.250 174.700 0.065 0.000 0.983 330 T CA 0.257 62.401 62.100 0.072 0.000 0.924 330 T CB 0.246 69.143 68.868 0.048 0.000 1.136 330 T HN 0.738 nan 8.240 nan 0.000 0.506 331 D N -0.008 120.420 120.400 0.048 0.000 2.732 331 D HA 0.263 4.904 4.640 0.001 0.000 0.292 331 D C 0.684 176.997 176.300 0.022 0.000 1.135 331 D CA -0.857 53.179 54.000 0.060 0.000 1.071 331 D CB 0.119 40.961 40.800 0.070 0.000 1.457 331 D HN 0.236 nan 8.370 nan 0.000 0.547 332 I N -1.966 118.621 120.570 0.030 0.000 3.812 332 I HA 0.314 4.485 4.170 0.001 0.000 0.320 332 I C -0.289 175.798 176.117 -0.049 0.000 1.276 332 I CA -0.293 61.010 61.300 0.005 0.000 1.164 332 I CB -0.126 37.920 38.000 0.076 0.000 1.009 332 I HN 0.074 nan 8.210 nan 0.000 0.431 333 I N 1.906 122.413 120.570 -0.105 0.000 2.472 333 I HA 0.399 4.570 4.170 0.001 0.000 0.290 333 I C -0.087 176.019 176.117 -0.019 0.000 1.016 333 I CA 0.049 61.288 61.300 -0.102 0.000 1.348 333 I CB 1.074 38.978 38.000 -0.160 0.000 1.417 333 I HN 0.231 nan 8.210 nan 0.000 0.521 334 Q N 4.059 123.874 119.800 0.025 0.000 2.304 334 Q HA 0.727 5.068 4.340 0.001 0.000 0.270 334 Q C -1.301 174.701 176.000 0.002 0.000 1.035 334 Q CA -0.543 55.265 55.803 0.009 0.000 0.781 334 Q CB 2.106 30.859 28.738 0.025 0.000 1.261 334 Q HN 0.788 nan 8.270 nan 0.000 0.444 335 A N 4.509 127.283 122.820 -0.077 0.000 2.325 335 A HA 0.878 5.199 4.320 0.001 0.000 0.333 335 A C -0.943 176.540 177.584 -0.168 0.000 1.155 335 A CA -0.592 51.334 52.037 -0.186 0.000 0.814 335 A CB 0.709 19.613 19.000 -0.160 0.000 1.206 335 A HN 0.743 nan 8.150 nan 0.000 0.482 336 I N 1.352 121.761 120.570 -0.269 0.000 2.512 336 I HA 0.296 4.466 4.170 0.001 0.000 0.287 336 I C -0.122 175.693 176.117 -0.503 0.000 1.069 336 I CA -0.435 60.581 61.300 -0.474 0.000 1.056 336 I CB 2.189 39.552 38.000 -1.062 0.000 1.229 336 I HN 0.688 nan 8.210 nan 0.000 0.429 337 K N 5.489 125.709 120.400 -0.301 0.000 2.219 337 K HA 0.298 4.619 4.320 0.001 0.000 0.280 337 K C 0.082 176.547 176.600 -0.224 0.000 1.104 337 K CA -0.231 55.861 56.287 -0.325 0.000 0.925 337 K CB 0.356 32.530 32.500 -0.543 0.000 1.261 337 K HN 0.463 nan 8.250 nan 0.000 0.445 338 F N 2.120 122.039 119.950 -0.051 0.000 2.325 338 F HA -0.055 4.473 4.527 0.001 0.000 0.299 338 F C 1.067 176.978 175.800 0.185 0.000 1.090 338 F CA 0.328 58.366 58.000 0.064 0.000 1.392 338 F CB -0.043 38.908 39.000 -0.081 0.000 1.053 338 F HN 0.666 nan 8.300 nan 0.000 0.521 339 N N 0.823 119.690 118.700 0.278 0.000 2.741 339 N HA -0.242 4.499 4.740 0.001 0.000 0.250 339 N C -0.913 174.740 175.510 0.238 0.000 1.115 339 N CA 1.520 54.702 53.050 0.220 0.000 0.724 339 N CB -1.279 37.265 38.487 0.094 0.000 1.090 339 N HN 0.508 nan 8.380 nan 0.000 0.558 340 D N -1.384 119.140 120.400 0.206 0.000 2.795 340 D HA 0.157 4.798 4.640 0.001 0.000 0.206 340 D C 0.591 176.635 176.300 -0.427 0.000 1.278 340 D CA -0.471 53.471 54.000 -0.097 0.000 0.839 340 D CB 0.896 41.706 40.800 0.017 0.000 1.700 340 D HN 0.042 nan 8.370 nan 0.000 0.549 341 E N 2.797 122.451 120.200 -0.909 0.000 2.072 341 E HA -0.198 4.153 4.350 0.001 0.000 0.191 341 E C 1.432 177.809 176.600 -0.372 0.000 0.985 341 E CA 0.992 56.867 56.400 -0.876 0.000 0.801 341 E CB 0.252 29.461 29.700 -0.818 0.000 0.750 341 E HN 0.420 nan 8.360 nan 0.000 0.452 342 K N 0.718 120.962 120.400 -0.260 0.000 2.026 342 K HA -0.189 4.131 4.320 0.001 0.000 0.208 342 K C 2.074 178.580 176.600 -0.156 0.000 1.048 342 K CA 1.651 57.842 56.287 -0.160 0.000 0.929 342 K CB 0.059 32.497 32.500 -0.103 0.000 0.713 342 K HN -0.039 nan 8.250 nan 0.000 0.439 343 K N 0.492 120.811 120.400 -0.134 0.000 2.063 343 K HA -0.189 4.132 4.320 0.001 0.000 0.208 343 K C 2.115 178.412 176.600 -0.505 0.000 1.048 343 K CA 1.446 57.651 56.287 -0.136 0.000 0.928 343 K CB -0.285 32.277 32.500 0.104 0.000 0.713 343 K HN 0.114 nan 8.250 nan 0.000 0.442 344 L N 1.536 122.403 121.223 -0.594 0.000 2.012 344 L HA -0.164 4.176 4.340 0.001 0.000 0.210 344 L C 1.928 178.533 176.870 -0.441 0.000 1.073 344 L CA 1.645 55.987 54.840 -0.829 0.000 0.748 344 L CB -0.301 41.579 42.059 -0.299 0.000 0.891 344 L HN 0.146 nan 8.230 nan 0.000 0.431 345 I N -0.526 119.894 120.570 -0.250 0.000 2.252 345 I HA -0.239 3.932 4.170 0.001 0.000 0.245 345 I C 2.019 178.063 176.117 -0.122 0.000 1.102 345 I CA 1.212 62.428 61.300 -0.141 0.000 1.385 345 I CB -0.492 37.446 38.000 -0.104 0.000 1.064 345 I HN 0.250 nan 8.210 nan 0.000 0.414 346 D N 0.530 120.854 120.400 -0.127 0.000 2.149 346 D HA -0.231 4.410 4.640 0.001 0.000 0.198 346 D C 1.900 178.153 176.300 -0.078 0.000 0.990 346 D CA 1.343 55.294 54.000 -0.083 0.000 0.839 346 D CB -0.313 40.454 40.800 -0.054 0.000 0.948 346 D HN 0.271 nan 8.370 nan 0.000 0.460 347 F N 0.978 120.755 119.950 -0.288 0.000 2.113 347 F HA -0.065 4.463 4.527 0.001 0.000 0.297 347 F C 2.153 177.859 175.800 -0.156 0.000 1.103 347 F CA 1.046 58.900 58.000 -0.245 0.000 1.248 347 F CB -0.089 38.641 39.000 -0.450 0.000 0.999 347 F HN -0.128 nan 8.300 nan 0.000 0.475 348 I N 0.269 120.828 120.570 -0.018 0.000 2.226 348 I HA -0.305 3.866 4.170 0.001 0.000 0.245 348 I C 2.256 178.311 176.117 -0.104 0.000 1.100 348 I CA 1.469 62.750 61.300 -0.031 0.000 1.374 348 I CB -0.590 37.425 38.000 0.025 0.000 1.057 348 I HN 0.122 nan 8.210 nan 0.000 0.413 349 K N 0.810 121.152 120.400 -0.097 0.000 2.103 349 K HA -0.132 4.189 4.320 0.001 0.000 0.207 349 K C 2.141 178.670 176.600 -0.118 0.000 1.048 349 K CA 1.441 57.674 56.287 -0.089 0.000 0.930 349 K CB -0.441 32.019 32.500 -0.066 0.000 0.716 349 K HN 0.441 nan 8.250 nan 0.000 0.444 350 G N 1.493 110.189 108.800 -0.173 0.000 2.408 350 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 350 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 350 G C 1.418 176.178 174.900 -0.233 0.000 1.150 350 G CA 0.376 45.359 45.100 -0.196 0.000 0.776 350 G HN 0.056 nan 8.290 nan 0.000 0.542 351 I N 0.828 121.211 120.570 -0.312 0.000 2.179 351 I HA -0.176 3.995 4.170 0.001 0.000 0.242 351 I C 2.712 178.743 176.117 -0.144 0.000 1.088 351 I CA 1.431 62.576 61.300 -0.258 0.000 1.357 351 I CB -1.071 36.788 38.000 -0.235 0.000 1.051 351 I HN 0.248 nan 8.210 nan 0.000 0.409 352 Q N 1.165 120.895 119.800 -0.117 0.000 2.096 352 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 352 Q C 2.208 178.161 176.000 -0.079 0.000 0.982 352 Q CA 2.934 58.681 55.803 -0.094 0.000 0.850 352 Q CB -0.415 28.267 28.738 -0.093 0.000 0.901 352 Q HN 0.628 nan 8.270 nan 0.000 0.422 353 T N -2.796 111.719 114.554 -0.064 0.000 2.962 353 T HA 0.056 4.407 4.350 0.001 0.000 0.270 353 T C 1.492 176.206 174.700 0.023 0.000 1.088 353 T CA 0.869 62.962 62.100 -0.012 0.000 1.127 353 T CB -0.303 68.573 68.868 0.013 0.000 0.883 353 T HN 0.295 nan 8.240 nan 0.000 0.493 354 A N 0.823 123.627 122.820 -0.027 0.000 2.278 354 A HA 0.505 4.825 4.320 0.001 0.000 0.212 354 A C 1.189 178.832 177.584 0.099 0.000 1.213 354 A CA -0.413 51.615 52.037 -0.015 0.000 0.840 354 A CB -0.177 18.753 19.000 -0.116 0.000 0.866 354 A HN 0.467 nan 8.150 nan 0.000 0.489 355 S N 0.790 116.523 115.700 0.054 0.000 2.616 355 S HA 0.395 4.866 4.470 0.001 0.000 0.277 355 S C -1.536 173.047 174.600 -0.029 0.000 1.234 355 S CA -0.967 57.272 58.200 0.066 0.000 1.028 355 S CB 1.212 64.395 63.200 -0.029 0.000 0.988 355 S HN 0.318 nan 8.310 nan 0.000 0.522 356 P HA 0.057 nan 4.420 nan 0.000 0.224 356 P C -0.202 176.982 177.300 -0.192 0.000 1.157 356 P CA 0.660 63.662 63.100 -0.163 0.000 0.799 356 P CB 0.114 31.676 31.700 -0.230 0.000 0.809 357 V N 1.489 121.224 119.914 -0.298 0.000 2.555 357 V HA 0.265 4.386 4.120 0.001 0.000 0.302 357 V C 0.166 176.114 176.094 -0.243 0.000 1.038 357 V CA -0.494 61.648 62.300 -0.262 0.000 0.887 357 V CB 1.081 32.670 31.823 -0.390 0.000 0.991 357 V HN -0.024 nan 8.190 nan 0.000 0.434 358 D N 2.545 122.777 120.400 -0.279 0.000 2.751 358 D HA -0.182 4.459 4.640 0.001 0.000 0.233 358 D C 1.726 177.638 176.300 -0.647 0.000 1.149 358 D CA 1.306 54.910 54.000 -0.661 0.000 0.682 358 D CB -0.832 39.686 40.800 -0.469 0.000 1.068 358 D HN 0.910 nan 8.370 nan 0.000 0.429 359 S N -0.768 114.720 115.700 -0.355 0.000 2.442 359 S HA -0.200 4.271 4.470 0.001 0.000 0.236 359 S C 1.690 176.197 174.600 -0.154 0.000 1.007 359 S CA 1.060 59.160 58.200 -0.167 0.000 0.965 359 S CB -0.630 62.580 63.200 0.016 0.000 0.773 359 S HN 0.485 nan 8.310 nan 0.000 0.504 360 F N 0.983 120.926 119.950 -0.012 0.000 2.776 360 F HA 0.531 5.059 4.527 0.001 0.000 0.300 360 F C 0.400 176.193 175.800 -0.011 0.000 1.116 360 F CA -1.034 56.959 58.000 -0.011 0.000 1.375 360 F CB -0.771 38.222 39.000 -0.011 0.000 1.109 360 F HN -0.100 nan 8.300 nan 0.000 0.585 361 V N 3.452 123.094 119.914 -0.452 0.000 2.521 361 V HA 0.030 4.151 4.120 0.001 0.000 0.286 361 V C 0.088 176.126 176.094 -0.094 0.000 1.034 361 V CA -0.319 61.845 62.300 -0.226 0.000 1.045 361 V CB 0.620 32.249 31.823 -0.324 0.000 0.974 361 V HN 0.224 nan 8.190 nan 0.000 0.480 362 Q N 3.581 123.369 119.800 -0.021 0.000 2.377 362 Q HA 0.245 4.586 4.340 0.001 0.000 0.249 362 Q C -0.228 175.759 176.000 -0.023 0.000 1.005 362 Q CA -0.248 55.547 55.803 -0.014 0.000 0.912 362 Q CB 1.030 29.774 28.738 0.010 0.000 1.223 362 Q HN 0.811 nan 8.270 nan 0.000 0.459 363 C N 2.597 121.876 119.300 -0.035 0.000 2.642 363 C HA 0.406 4.867 4.460 0.001 0.000 0.420 363 C C 1.077 176.057 174.990 -0.017 0.000 1.349 363 C CA -0.149 58.852 59.018 -0.028 0.000 1.821 363 C CB -0.895 26.826 27.740 -0.032 0.000 2.637 363 C HN 0.841 nan 8.230 nan 0.000 0.605 364 E N 0.889 121.084 120.200 -0.008 0.000 2.288 364 E HA 0.657 5.008 4.350 0.001 0.000 0.268 364 E C -0.299 176.303 176.600 0.004 0.000 0.885 364 E CA -0.236 56.163 56.400 -0.003 0.000 0.767 364 E CB 1.443 31.144 29.700 0.002 0.000 1.220 364 E HN 1.250 nan 8.360 nan 0.000 0.427 365 A N 1.456 124.280 122.820 0.005 0.000 2.639 365 A HA 0.471 4.792 4.320 0.001 0.000 0.295 365 A C -0.178 177.416 177.584 0.018 0.000 1.443 365 A CA -0.333 51.713 52.037 0.014 0.000 1.117 365 A CB -1.046 17.963 19.000 0.015 0.000 1.098 365 A HN 0.602 nan 8.150 nan 0.000 0.552 372 E N 0.187 120.410 120.200 0.038 0.000 2.358 372 E HA 0.170 4.521 4.350 0.001 0.000 0.195 372 E C -0.139 176.480 176.600 0.032 0.000 1.010 372 E CA 1.474 57.894 56.400 0.033 0.000 0.856 372 E CB 0.009 29.729 29.700 0.033 0.000 0.795 372 E HN 0.694 nan 8.360 nan 0.000 0.504 373 D N -0.813 119.608 120.400 0.035 0.000 2.340 373 D HA 0.499 5.140 4.640 0.001 0.000 0.240 373 D C -0.081 176.242 176.300 0.037 0.000 1.001 373 D CA -0.047 53.973 54.000 0.034 0.000 0.888 373 D CB 1.640 42.456 40.800 0.026 0.000 1.310 373 D HN 0.317 nan 8.370 nan 0.000 0.474 374 K N 0.244 120.666 120.400 0.038 0.000 2.319 374 K HA 0.449 4.770 4.320 0.001 0.000 0.265 374 K C -0.110 176.513 176.600 0.038 0.000 1.000 374 K CA -0.391 55.919 56.287 0.037 0.000 0.943 374 K CB 0.434 32.955 32.500 0.034 0.000 0.950 374 K HN 0.301 nan 8.250 nan 0.000 0.485 375 V N 2.056 121.996 119.914 0.043 0.000 2.815 375 V HA 0.702 4.823 4.120 0.001 0.000 0.314 375 V C 0.056 176.177 176.094 0.044 0.000 1.064 375 V CA -0.721 61.607 62.300 0.047 0.000 0.952 375 V CB 1.538 33.413 31.823 0.086 0.000 1.020 375 V HN 0.922 nan 8.190 nan 0.000 0.439 379 A N 1.576 124.383 122.820 -0.021 0.000 3.106 379 A HA 0.595 4.916 4.320 0.001 0.000 0.227 379 A C 0.633 178.186 177.584 -0.053 0.000 0.920 379 A CA 0.456 52.486 52.037 -0.013 0.000 1.088 379 A CB -0.280 18.723 19.000 0.005 0.000 1.233 379 A HN 2.123 nan 8.150 nan 0.000 0.503 380 G N 1.641 110.394 108.800 -0.078 0.000 3.064 380 G HA2 0.455 4.416 3.960 0.001 0.000 0.286 380 G HA3 0.455 4.416 3.960 0.001 0.000 0.286 380 G C 0.220 175.020 174.900 -0.168 0.000 0.834 380 G CA 0.617 45.634 45.100 -0.138 0.000 1.856 380 G HN 0.700 nan 8.290 nan 0.000 0.559 381 T N -1.989 112.465 114.554 -0.167 0.000 2.916 381 T HA 0.515 4.866 4.350 0.001 0.000 0.292 381 T C 0.687 175.258 174.700 -0.215 0.000 1.064 381 T CA -0.789 61.210 62.100 -0.169 0.000 1.011 381 T CB 1.408 70.275 68.868 -0.001 0.000 1.152 381 T HN -0.012 nan 8.240 nan 0.000 0.510 382 F N 0.515 120.484 119.950 0.031 0.000 2.259 382 F HA 0.237 4.765 4.527 0.001 0.000 0.298 382 F C 1.120 176.937 175.800 0.027 0.000 1.088 382 F CA 0.268 58.283 58.000 0.025 0.000 1.358 382 F CB 0.147 39.161 39.000 0.024 0.000 1.040 382 F HN 0.274 nan 8.300 nan 0.000 0.505 383 V N 1.016 121.052 119.914 0.202 0.000 2.384 383 V HA 0.181 4.302 4.120 0.001 0.000 0.287 383 V C -0.001 176.141 176.094 0.080 0.000 1.020 383 V CA -1.204 61.172 62.300 0.126 0.000 0.850 383 V CB 1.377 33.274 31.823 0.124 0.000 0.987 383 V HN 0.037 nan 8.190 nan 0.000 0.436 384 Q N 3.034 122.868 119.800 0.057 0.000 2.262 384 Q HA 0.322 4.663 4.340 0.001 0.000 0.272 384 Q C 1.191 177.217 176.000 0.044 0.000 1.076 384 Q CA 1.120 56.946 55.803 0.037 0.000 0.905 384 Q CB 0.351 29.105 28.738 0.027 0.000 1.182 384 Q HN 1.201 nan 8.270 nan 0.000 0.390 385 G N 2.625 111.452 108.800 0.045 0.000 2.176 385 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 385 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 385 G C 0.149 175.090 174.900 0.069 0.000 0.979 385 G CA -0.019 45.114 45.100 0.054 0.000 0.641 385 G HN 0.947 nan 8.290 nan 0.000 0.530 386 A N 0.717 123.584 122.820 0.079 0.000 2.491 386 A HA 0.615 4.936 4.320 0.001 0.000 0.261 386 A C 1.405 179.060 177.584 0.119 0.000 1.101 386 A CA 1.235 53.329 52.037 0.095 0.000 0.772 386 A CB 0.241 19.309 19.000 0.114 0.000 1.043 386 A HN 1.587 nan 8.150 nan 0.000 0.501 387 S N 2.151 117.933 115.700 0.136 0.000 2.557 387 S HA 0.048 4.519 4.470 0.001 0.000 0.223 387 S C 1.088 175.828 174.600 0.233 0.000 0.969 387 S CA 0.210 58.536 58.200 0.210 0.000 0.927 387 S CB -0.195 63.196 63.200 0.319 0.000 0.806 387 S HN 0.671 nan 8.310 nan 0.000 0.489 388 I N 2.417 123.098 120.570 0.185 0.000 3.111 388 I HA 0.158 4.329 4.170 0.001 0.000 0.272 388 I C 0.454 176.670 176.117 0.164 0.000 1.268 388 I CA 0.076 61.482 61.300 0.178 0.000 1.467 388 I CB -0.285 37.809 38.000 0.156 0.000 1.087 388 I HN 0.262 nan 8.210 nan 0.000 0.467 389 E N 0.438 120.737 120.200 0.164 0.000 2.319 389 E HA 0.185 4.536 4.350 0.001 0.000 0.268 389 E C -0.500 176.181 176.600 0.136 0.000 1.050 389 E CA -1.140 55.364 56.400 0.173 0.000 0.878 389 E CB 1.192 31.001 29.700 0.182 0.000 1.066 389 E HN 0.016 nan 8.360 nan 0.000 0.406 390 L N 2.718 124.013 121.223 0.119 0.000 2.628 390 L HA -0.036 4.305 4.340 0.001 0.000 0.274 390 L C -0.504 176.385 176.870 0.030 0.000 1.209 390 L CA 1.027 55.874 54.840 0.013 0.000 0.930 390 L CB -0.431 41.495 42.059 -0.222 0.000 1.183 390 L HN 0.629 nan 8.230 nan 0.000 0.492 391 S N 3.201 118.927 115.700 0.044 0.000 2.615 391 S HA 0.996 5.467 4.470 0.001 0.000 0.269 391 S C -0.952 173.702 174.600 0.090 0.000 1.161 391 S CA -0.429 57.806 58.200 0.059 0.000 0.817 391 S CB 1.416 64.669 63.200 0.088 0.000 1.131 391 S HN 1.236 nan 8.310 nan 0.000 0.467 392 A N 0.581 123.465 122.820 0.106 0.000 2.612 392 A HA 0.858 5.179 4.320 0.001 0.000 0.293 392 A C -2.078 175.607 177.584 0.169 0.000 1.075 392 A CA -0.498 51.637 52.037 0.164 0.000 0.680 392 A CB 1.348 20.454 19.000 0.178 0.000 1.279 392 A HN 1.211 nan 8.150 nan 0.000 0.411 393 D N -0.621 119.918 120.400 0.232 0.000 2.653 393 D HA 0.681 5.322 4.640 0.001 0.000 0.258 393 D C -0.776 175.666 176.300 0.237 0.000 1.252 393 D CA 0.018 54.148 54.000 0.216 0.000 0.777 393 D CB 1.799 42.748 40.800 0.248 0.000 1.339 393 D HN 1.790 nan 8.370 nan 0.000 0.422 394 A N 0.541 123.416 122.820 0.093 0.000 2.560 394 A HA 0.598 4.919 4.320 0.001 0.000 0.300 394 A C -3.139 174.365 177.584 -0.133 0.000 1.062 394 A CA -1.032 50.989 52.037 -0.026 0.000 0.767 394 A CB 1.895 20.939 19.000 0.074 0.000 1.288 394 A HN 0.407 nan 8.150 nan 0.000 0.396 395 P HA 0.313 nan 4.420 nan 0.000 0.275 395 P C -0.402 176.880 177.300 -0.030 0.000 1.227 395 P CA -0.072 62.947 63.100 -0.136 0.000 0.781 395 P CB 0.647 32.244 31.700 -0.172 0.000 0.906 396 I N 4.384 124.972 120.570 0.029 0.000 2.260 396 I HA 0.221 4.392 4.170 0.001 0.000 0.297 396 I C 1.070 177.234 176.117 0.079 0.000 1.143 396 I CA 0.120 61.490 61.300 0.116 0.000 1.271 396 I CB -1.126 36.947 38.000 0.120 0.000 1.461 396 I HN 0.499 nan 8.210 nan 0.000 0.530 397 R N 1.721 122.178 120.500 -0.073 0.000 2.663 397 R HA 0.418 4.759 4.340 0.001 0.000 0.267 397 R C -0.720 175.064 176.300 -0.861 0.000 1.038 397 R CA -0.871 55.052 56.100 -0.295 0.000 0.886 397 R CB 1.107 31.316 30.300 -0.152 0.000 1.249 397 R HN 0.069 nan 8.270 nan 0.000 0.463 398 E N 1.757 121.384 120.200 -0.954 0.000 2.481 398 E HA 0.064 4.415 4.350 0.001 0.000 0.263 398 E C -1.718 174.590 176.600 -0.486 0.000 0.992 398 E CA -0.598 55.260 56.400 -0.902 0.000 0.938 398 E CB 0.456 29.934 29.700 -0.369 0.000 0.933 398 E HN 0.576 nan 8.360 nan 0.000 0.453 399 P HA 0.163 nan 4.420 nan 0.000 0.243 399 P C -1.004 176.196 177.300 -0.167 0.000 1.672 399 P CA -0.313 62.608 63.100 -0.297 0.000 1.000 399 P CB -0.439 31.128 31.700 -0.222 0.000 1.562 400 Y N -2.051 118.236 120.300 -0.023 0.000 3.057 400 Y HA -0.205 4.346 4.550 0.001 0.000 0.192 400 Y C 0.464 176.398 175.900 0.057 0.000 1.448 400 Y CA -0.246 57.865 58.100 0.019 0.000 1.065 400 Y CB -2.799 35.685 38.460 0.039 0.000 1.369 400 Y HN 0.148 nan 8.280 nan 0.000 0.460 401 I N 0.846 121.435 120.570 0.031 0.000 2.428 401 I HA 0.511 4.682 4.170 0.001 0.000 0.289 401 I C 1.201 177.244 176.117 -0.124 0.000 1.019 401 I CA 0.294 61.548 61.300 -0.076 0.000 1.351 401 I CB 1.184 39.111 38.000 -0.121 0.000 1.412 401 I HN 0.481 nan 8.210 nan 0.000 0.513 402 G N 5.022 113.748 108.800 -0.125 0.000 2.432 402 G HA2 0.634 4.595 3.960 0.001 0.000 0.331 402 G HA3 0.634 4.595 3.960 0.001 0.000 0.331 402 G C -1.660 173.018 174.900 -0.370 0.000 1.170 402 G CA -0.341 44.718 45.100 -0.068 0.000 0.943 402 G HN 0.423 nan 8.290 nan 0.000 0.483 403 Y N 0.179 120.571 120.300 0.153 0.000 2.331 403 Y HA 0.508 5.059 4.550 0.001 0.000 0.334 403 Y C -0.138 175.848 175.900 0.143 0.000 0.960 403 Y CA -0.794 57.387 58.100 0.136 0.000 1.130 403 Y CB 2.311 40.876 38.460 0.175 0.000 1.164 403 Y HN 0.493 nan 8.280 nan 0.000 0.458 404 L N 5.720 127.077 121.223 0.222 0.000 2.329 404 L HA 0.652 4.993 4.340 0.001 0.000 0.279 404 L C -1.042 175.902 176.870 0.124 0.000 1.014 404 L CA -0.306 54.651 54.840 0.195 0.000 0.814 404 L CB 1.215 43.409 42.059 0.225 0.000 1.257 404 L HN 0.703 nan 8.230 nan 0.000 0.424 405 Q N 4.133 123.995 119.800 0.102 0.000 2.435 405 Q HA 0.749 5.090 4.340 0.001 0.000 0.282 405 Q C -0.437 175.618 176.000 0.092 0.000 1.020 405 Q CA -0.301 55.542 55.803 0.066 0.000 0.820 405 Q CB 1.647 30.378 28.738 -0.011 0.000 1.436 405 Q HN 1.136 nan 8.270 nan 0.000 0.395 406 G N -0.558 108.300 108.800 0.096 0.000 2.655 406 G HA2 0.407 4.368 3.960 0.001 0.000 0.680 406 G HA3 0.407 4.368 3.960 0.001 0.000 0.680 406 G C -0.135 174.813 174.900 0.081 0.000 1.302 406 G CA -0.026 45.140 45.100 0.110 0.000 0.872 406 G HN 2.059 nan 8.290 nan 0.000 0.540 407 G N -1.778 107.085 108.800 0.104 0.000 2.151 407 G HA2 0.437 4.398 3.960 0.001 0.000 0.183 407 G HA3 0.437 4.398 3.960 0.001 0.000 0.183 407 G C 0.596 175.587 174.900 0.153 0.000 1.472 407 G CA 0.259 45.425 45.100 0.110 0.000 1.060 407 G HN 1.401 nan 8.290 nan 0.000 0.641 408 L N 0.469 121.818 121.223 0.210 0.000 2.187 408 L HA 0.091 4.432 4.340 0.001 0.000 0.213 408 L C 1.857 178.820 176.870 0.156 0.000 1.100 408 L CA 1.945 56.890 54.840 0.176 0.000 0.765 408 L CB -0.304 41.865 42.059 0.182 0.000 0.904 408 L HN 0.789 nan 8.230 nan 0.000 0.437 409 T N -5.879 108.778 114.554 0.171 0.000 2.903 409 T HA 0.240 4.591 4.350 0.001 0.000 0.299 409 T C 0.243 175.033 174.700 0.149 0.000 1.093 409 T CA -0.727 61.465 62.100 0.153 0.000 1.002 409 T CB 1.631 70.579 68.868 0.133 0.000 1.127 409 T HN -0.017 nan 8.240 nan 0.000 0.488 410 F N 1.749 121.699 119.950 -0.001 0.000 2.171 410 F HA -0.011 4.517 4.527 0.001 0.000 0.300 410 F C 1.746 177.540 175.800 -0.010 0.000 1.090 410 F CA 1.615 59.595 58.000 -0.033 0.000 1.293 410 F CB -0.462 38.483 39.000 -0.092 0.000 1.013 410 F HN 0.669 nan 8.300 nan 0.000 0.486 411 D N -0.787 119.513 120.400 -0.167 0.000 2.123 411 D HA -0.263 4.378 4.640 0.001 0.000 0.196 411 D C 2.238 178.420 176.300 -0.197 0.000 0.992 411 D CA 1.738 55.583 54.000 -0.258 0.000 0.833 411 D CB -0.705 40.061 40.800 -0.056 0.000 0.954 411 D HN 0.545 nan 8.370 nan 0.000 0.455 412 H N 0.420 119.392 119.070 -0.165 0.000 2.293 412 H HA -0.087 4.470 4.556 0.001 0.000 0.300 412 H C 2.005 177.241 175.328 -0.153 0.000 1.082 412 H CA 1.411 57.384 56.048 -0.126 0.000 1.308 412 H CB 0.244 29.984 29.762 -0.036 0.000 1.375 412 H HN 0.070 nan 8.280 nan 0.000 0.495 413 A N 1.561 124.233 122.820 -0.246 0.000 1.892 413 A HA -0.249 4.072 4.320 0.001 0.000 0.218 413 A C 2.393 179.848 177.584 -0.214 0.000 1.188 413 A CA 2.055 53.951 52.037 -0.235 0.000 0.631 413 A CB -0.688 18.285 19.000 -0.046 0.000 0.822 413 A HN 0.556 nan 8.150 nan 0.000 0.447 414 K N -0.293 119.844 120.400 -0.438 0.000 2.026 414 K HA -0.105 4.216 4.320 0.001 0.000 0.208 414 K C 1.937 178.383 176.600 -0.257 0.000 1.048 414 K CA 1.637 57.639 56.287 -0.474 0.000 0.929 414 K CB -0.377 31.419 32.500 -1.173 0.000 0.713 414 K HN 0.455 nan 8.250 nan 0.000 0.439 415 L N 0.501 121.542 121.223 -0.303 0.000 2.046 415 L HA -0.103 4.238 4.340 0.001 0.000 0.208 415 L C 2.679 179.409 176.870 -0.232 0.000 1.077 415 L CA 1.379 56.060 54.840 -0.265 0.000 0.747 415 L CB -0.788 41.134 42.059 -0.230 0.000 0.896 415 L HN 0.496 nan 8.230 nan 0.000 0.432 416 G N -0.400 108.262 108.800 -0.230 0.000 2.418 416 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 416 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 416 G C 1.581 176.365 174.900 -0.194 0.000 1.158 416 G CA 0.944 45.899 45.100 -0.241 0.000 0.771 416 G HN 0.197 nan 8.290 nan 0.000 0.545 417 V N 1.068 120.938 119.914 -0.072 0.000 2.343 417 V HA -0.117 4.003 4.120 0.001 0.000 0.247 417 V C 2.909 179.029 176.094 0.044 0.000 1.051 417 V CA 1.381 63.710 62.300 0.047 0.000 1.036 417 V CB -0.423 31.547 31.823 0.245 0.000 0.654 417 V HN 0.344 nan 8.190 nan 0.000 0.451 418 L N -0.742 120.494 121.223 0.022 0.000 2.046 418 L HA -0.167 4.174 4.340 0.001 0.000 0.208 418 L C 2.389 179.232 176.870 -0.045 0.000 1.077 418 L CA 1.669 56.509 54.840 -0.000 0.000 0.747 418 L CB -0.562 41.444 42.059 -0.089 0.000 0.896 418 L HN 0.256 nan 8.230 nan 0.000 0.432 419 I N 0.136 120.633 120.570 -0.122 0.000 2.179 419 I HA -0.285 3.886 4.170 0.001 0.000 0.242 419 I C 2.856 178.910 176.117 -0.106 0.000 1.088 419 I CA 1.286 62.518 61.300 -0.112 0.000 1.357 419 I CB -0.453 37.441 38.000 -0.177 0.000 1.051 419 I HN 0.190 nan 8.210 nan 0.000 0.409 420 A N 0.578 123.268 122.820 -0.217 0.000 1.877 420 A HA -0.229 4.091 4.320 0.001 0.000 0.216 420 A C 2.246 179.793 177.584 -0.063 0.000 1.186 420 A CA 1.653 53.477 52.037 -0.355 0.000 0.620 420 A CB -0.900 17.471 19.000 -1.049 0.000 0.822 420 A HN 0.390 nan 8.150 nan 0.000 0.443 421 L N 1.040 122.316 121.223 0.089 0.000 2.131 421 L HA -0.129 4.212 4.340 0.001 0.000 0.210 421 L C 2.650 179.610 176.870 0.150 0.000 1.092 421 L CA 2.683 57.657 54.840 0.224 0.000 0.759 421 L CB -0.733 41.454 42.059 0.214 0.000 0.903 421 L HN 0.520 nan 8.230 nan 0.000 0.435 422 S N -1.355 114.397 115.700 0.086 0.000 2.442 422 S HA -0.180 4.291 4.470 0.001 0.000 0.236 422 S C 1.769 176.410 174.600 0.069 0.000 1.007 422 S CA 0.896 59.140 58.200 0.074 0.000 0.965 422 S CB -0.634 62.599 63.200 0.056 0.000 0.773 422 S HN 0.575 nan 8.310 nan 0.000 0.504 423 K N 0.639 121.076 120.400 0.062 0.000 2.432 423 K HA 0.241 4.561 4.320 0.001 0.000 0.196 423 K C 1.456 178.104 176.600 0.081 0.000 1.038 423 K CA 0.538 56.856 56.287 0.051 0.000 0.986 423 K CB -0.138 32.371 32.500 0.016 0.000 0.782 423 K HN 0.469 nan 8.250 nan 0.000 0.485 424 L N 0.218 121.521 121.223 0.133 0.000 2.547 424 L HA 0.289 4.629 4.340 0.001 0.000 0.218 424 L C 1.331 178.293 176.870 0.154 0.000 1.048 424 L CA 0.009 54.951 54.840 0.169 0.000 0.859 424 L CB 0.031 42.260 42.059 0.284 0.000 1.128 424 L HN 0.073 nan 8.230 nan 0.000 0.483 425 I N 0.000 120.658 120.570 0.147 0.000 2.984 425 I HA 0.000 4.171 4.170 0.001 0.000 0.288 425 I CA 0.000 61.366 61.300 0.111 0.000 1.566 425 I CB 0.000 38.071 38.000 0.118 0.000 1.214 425 I HN 0.000 nan 8.210 nan 0.000 0.494