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 3n38_1_A DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIS DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLTVVEQQL DATA SEQUENCE TMRVFTGLTL LDTLQNVIGA PSLMPDALTP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KDVDAAYAWS EENAPLQRKA QIIQQHYRGD DPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQK DATA SEQUENCE NMEKISLGQR EELKSFAFDL LLELYDNELQ YTDELYAETP WADDVKAFLC DATA SEQUENCE YNANKALMNL GYEPLFPAEM AEVNPAILAA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.097 176.117 -0.034 0.000 1.063 6 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 6 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 7 S N 5.109 120.781 115.700 -0.046 0.000 2.536 7 S HA 0.835 5.306 4.470 0.002 0.000 0.298 7 S C -0.174 174.394 174.600 -0.053 0.000 1.083 7 S CA -0.293 57.880 58.200 -0.046 0.000 0.995 7 S CB 1.888 65.057 63.200 -0.052 0.000 1.058 7 S HN 0.863 nan 8.310 nan 0.000 0.488 8 A N 2.431 125.228 122.820 -0.038 0.000 2.548 8 A HA 0.249 4.571 4.320 0.002 0.000 0.247 8 A C 0.222 177.771 177.584 -0.057 0.000 1.067 8 A CA -0.013 52.005 52.037 -0.032 0.000 0.757 8 A CB -0.425 18.567 19.000 -0.012 0.000 0.996 8 A HN 0.860 nan 8.150 nan 0.000 0.504 9 I N 2.295 122.822 120.570 -0.073 0.000 2.754 9 I HA 0.060 4.231 4.170 0.002 0.000 0.285 9 I C 0.125 176.197 176.117 -0.076 0.000 1.166 9 I CA 0.008 61.209 61.300 -0.165 0.000 1.417 9 I CB 0.452 38.312 38.000 -0.234 0.000 1.382 9 I HN 0.729 nan 8.210 nan 0.000 0.588 10 N N 6.599 125.226 118.700 -0.122 0.000 2.531 10 N HA 0.157 4.898 4.740 0.002 0.000 0.268 10 N C -0.546 175.012 175.510 0.080 0.000 1.023 10 N CA -0.486 52.577 53.050 0.022 0.000 0.896 10 N CB 0.716 39.212 38.487 0.015 0.000 1.233 10 N HN 0.600 nan 8.380 nan 0.000 0.512 11 W N 1.815 123.151 121.300 0.061 0.000 3.180 11 W HA 0.237 4.898 4.660 0.001 0.000 0.254 11 W C 1.022 177.510 176.519 -0.052 0.000 1.318 11 W CA -0.229 57.120 57.345 0.007 0.000 1.608 11 W CB 0.291 29.702 29.460 -0.082 0.000 1.124 11 W HN 0.460 nan 8.180 nan 0.000 0.694 12 N N 0.374 119.159 118.700 0.142 0.000 2.230 12 N HA 0.044 4.785 4.740 0.002 0.000 0.202 12 N C 0.024 175.549 175.510 0.024 0.000 1.119 12 N CA 0.416 53.509 53.050 0.071 0.000 0.851 12 N CB 0.186 38.712 38.487 0.066 0.000 0.990 12 N HN 0.179 nan 8.380 nan 0.000 0.497 13 K N 1.333 121.737 120.400 0.006 0.000 2.877 13 K HA 0.305 4.626 4.320 0.002 0.000 0.176 13 K C -0.638 175.915 176.600 -0.078 0.000 1.075 13 K CA -0.404 55.875 56.287 -0.014 0.000 0.939 13 K CB 1.189 33.696 32.500 0.011 0.000 1.237 13 K HN -0.114 nan 8.250 nan 0.000 0.607 14 I N 2.367 122.831 120.570 -0.176 0.000 2.396 14 I HA -0.041 4.130 4.170 0.002 0.000 0.289 14 I C 1.751 177.782 176.117 -0.143 0.000 1.056 14 I CA 0.497 61.591 61.300 -0.343 0.000 1.365 14 I CB 1.094 38.929 38.000 -0.274 0.000 1.407 14 I HN 0.413 nan 8.210 nan 0.000 0.509 15 S N 3.382 119.025 115.700 -0.094 0.000 2.478 15 S HA 0.045 4.516 4.470 0.002 0.000 0.222 15 S C 0.493 175.099 174.600 0.009 0.000 1.008 15 S CA 0.043 58.235 58.200 -0.013 0.000 0.928 15 S CB 0.258 63.471 63.200 0.021 0.000 0.781 15 S HN 0.676 nan 8.310 nan 0.000 0.518 16 D N 0.638 121.044 120.400 0.011 0.000 2.542 16 D HA 0.315 4.956 4.640 0.002 0.000 0.252 16 D C -0.496 175.832 176.300 0.047 0.000 1.222 16 D CA -0.362 53.679 54.000 0.068 0.000 0.895 16 D CB 1.657 42.548 40.800 0.151 0.000 1.207 16 D HN -0.184 nan 8.370 nan 0.000 0.558 17 D N 2.198 122.621 120.400 0.039 0.000 2.190 17 D HA -0.199 4.442 4.640 0.002 0.000 0.200 17 D C 1.584 177.917 176.300 0.055 0.000 0.992 17 D CA 0.976 54.997 54.000 0.035 0.000 0.854 17 D CB 0.365 41.186 40.800 0.036 0.000 0.936 17 D HN 0.313 nan 8.370 nan 0.000 0.462 18 K N 0.973 121.399 120.400 0.044 0.000 2.103 18 K HA -0.135 4.186 4.320 0.002 0.000 0.207 18 K C 1.274 177.963 176.600 0.148 0.000 1.048 18 K CA 1.176 57.471 56.287 0.013 0.000 0.930 18 K CB -0.211 32.119 32.500 -0.283 0.000 0.716 18 K HN 0.025 nan 8.250 nan 0.000 0.444 19 D N -0.035 120.493 120.400 0.213 0.000 2.104 19 D HA -0.174 4.468 4.640 0.002 0.000 0.194 19 D C 1.789 178.249 176.300 0.267 0.000 0.994 19 D CA 1.060 55.220 54.000 0.268 0.000 0.830 19 D CB -0.228 40.703 40.800 0.220 0.000 0.959 19 D HN 0.155 nan 8.370 nan 0.000 0.452 20 L N 1.207 122.562 121.223 0.221 0.000 2.056 20 L HA -0.087 4.254 4.340 0.002 0.000 0.207 20 L C 2.120 179.145 176.870 0.257 0.000 1.078 20 L CA 1.669 56.693 54.840 0.307 0.000 0.749 20 L CB -0.514 41.665 42.059 0.201 0.000 0.901 20 L HN -0.026 nan 8.230 nan 0.000 0.433 21 E N -0.847 119.447 120.200 0.158 0.000 2.058 21 E HA -0.209 4.142 4.350 0.002 0.000 0.194 21 E C 2.007 178.669 176.600 0.102 0.000 0.997 21 E CA 2.000 58.468 56.400 0.112 0.000 0.801 21 E CB -0.022 29.726 29.700 0.080 0.000 0.746 21 E HN 0.404 nan 8.360 nan 0.000 0.450 22 V N 1.161 121.120 119.914 0.075 0.000 2.379 22 V HA -0.203 3.918 4.120 0.002 0.000 0.245 22 V C 2.072 178.189 176.094 0.038 0.000 1.044 22 V CA 1.655 63.940 62.300 -0.025 0.000 1.036 22 V CB -0.833 30.781 31.823 -0.348 0.000 0.664 22 V HN 0.547 nan 8.190 nan 0.000 0.453 23 W N 1.653 122.938 121.300 -0.024 0.000 2.302 23 W HA -0.288 4.373 4.660 0.001 0.000 0.320 23 W C 2.248 178.767 176.519 -0.000 0.000 1.241 23 W CA 2.375 59.741 57.345 0.035 0.000 1.264 23 W CB -0.518 29.028 29.460 0.143 0.000 1.154 23 W HN 0.337 nan 8.180 nan 0.000 0.483 24 N N 0.649 119.422 118.700 0.121 0.000 2.120 24 N HA -0.197 4.544 4.740 0.002 0.000 0.188 24 N C 1.753 177.224 175.510 -0.065 0.000 1.024 24 N CA 2.052 55.099 53.050 -0.005 0.000 0.852 24 N CB -0.791 37.752 38.487 0.094 0.000 1.003 24 N HN 0.136 nan 8.380 nan 0.000 0.424 25 R N 1.158 121.647 120.500 -0.018 0.000 2.070 25 R HA 0.055 4.396 4.340 0.002 0.000 0.233 25 R C 2.171 178.456 176.300 -0.026 0.000 1.137 25 R CA 1.119 57.211 56.100 -0.013 0.000 0.945 25 R CB -0.663 29.644 30.300 0.011 0.000 0.845 25 R HN 0.199 nan 8.270 nan 0.000 0.430 26 L N -0.134 121.062 121.223 -0.046 0.000 2.056 26 L HA -0.105 4.236 4.340 0.002 0.000 0.207 26 L C 2.488 179.315 176.870 -0.071 0.000 1.078 26 L CA 1.812 56.643 54.840 -0.015 0.000 0.749 26 L CB -0.865 41.207 42.059 0.022 0.000 0.901 26 L HN 0.478 nan 8.230 nan 0.000 0.433 27 T N -4.245 110.145 114.554 -0.274 0.000 2.821 27 T HA -0.118 4.234 4.350 0.002 0.000 0.267 27 T C 2.024 176.657 174.700 -0.112 0.000 1.046 27 T CA 1.325 63.236 62.100 -0.314 0.000 1.139 27 T CB -0.390 68.044 68.868 -0.723 0.000 0.871 27 T HN 0.139 nan 8.240 nan 0.000 0.454 28 S N 2.381 118.023 115.700 -0.097 0.000 2.383 28 S HA -0.072 4.399 4.470 0.002 0.000 0.229 28 S C 1.727 176.362 174.600 0.058 0.000 1.030 28 S CA 1.253 59.443 58.200 -0.018 0.000 1.002 28 S CB -0.627 62.559 63.200 -0.022 0.000 0.829 28 S HN 0.697 nan 8.310 nan 0.000 0.467 29 N N 0.315 119.059 118.700 0.073 0.000 2.434 29 N HA 0.141 4.882 4.740 0.002 0.000 0.196 29 N C -0.141 175.518 175.510 0.249 0.000 1.183 29 N CA -0.325 52.803 53.050 0.129 0.000 0.849 29 N CB -0.020 38.527 38.487 0.100 0.000 0.992 29 N HN 0.295 nan 8.380 nan 0.000 0.460 30 F N 3.052 123.045 119.950 0.073 0.000 2.607 30 F HA -0.005 4.523 4.527 0.002 0.000 0.374 30 F C 0.177 176.072 175.800 0.158 0.000 1.104 30 F CA -0.166 57.865 58.000 0.051 0.000 1.296 30 F CB 0.321 39.318 39.000 -0.005 0.000 1.085 30 F HN 0.075 nan 8.300 nan 0.000 0.584 31 W N 6.256 127.005 121.300 -0.918 0.000 3.074 31 W HA 0.692 5.353 4.660 0.002 0.000 0.332 31 W C -2.622 173.386 176.519 -0.852 0.000 1.253 31 W CA -1.506 55.414 57.345 -0.709 0.000 1.180 31 W CB 0.770 30.017 29.460 -0.355 0.000 1.445 31 W HN 0.530 nan 8.180 nan 0.000 0.573 32 L N 1.863 122.884 121.223 -0.337 0.000 2.393 32 L HA 0.376 4.717 4.340 0.002 0.000 0.260 32 L C -1.283 175.624 176.870 0.061 0.000 1.002 32 L CA -2.111 52.522 54.840 -0.345 0.000 0.818 32 L CB 3.215 45.139 42.059 -0.225 0.000 1.369 32 L HN 0.085 nan 8.230 nan 0.000 0.412 33 P HA -0.130 nan 4.420 nan 0.000 0.220 33 P C 0.716 178.026 177.300 0.017 0.000 1.148 33 P CA 1.103 64.262 63.100 0.098 0.000 0.803 33 P CB 0.440 32.134 31.700 -0.009 0.000 0.782 34 E N 0.234 120.432 120.200 -0.005 0.000 2.265 34 E HA -0.131 4.220 4.350 0.002 0.000 0.196 34 E C 1.890 178.490 176.600 0.000 0.000 0.996 34 E CA 0.944 57.340 56.400 -0.007 0.000 0.832 34 E CB -0.495 29.204 29.700 -0.003 0.000 0.756 34 E HN 0.245 nan 8.360 nan 0.000 0.491 35 K N 0.075 120.485 120.400 0.016 0.000 2.439 35 K HA 0.035 4.356 4.320 0.002 0.000 0.197 35 K C 0.040 176.629 176.600 -0.018 0.000 1.041 35 K CA 0.300 56.594 56.287 0.011 0.000 0.970 35 K CB 0.288 32.809 32.500 0.034 0.000 0.773 35 K HN 0.033 nan 8.250 nan 0.000 0.479 36 V N 4.116 124.011 119.914 -0.032 0.000 2.407 36 V HA 0.125 4.246 4.120 0.002 0.000 0.278 36 V C -2.182 173.877 176.094 -0.059 0.000 1.037 36 V CA -1.705 60.553 62.300 -0.070 0.000 0.900 36 V CB 1.381 33.135 31.823 -0.115 0.000 0.983 36 V HN 0.033 nan 8.190 nan 0.000 0.459 37 P HA 0.207 nan 4.420 nan 0.000 0.237 37 P C 0.915 178.184 177.300 -0.052 0.000 1.788 37 P CA -0.050 63.023 63.100 -0.046 0.000 1.061 37 P CB 0.310 31.986 31.700 -0.040 0.000 1.967 38 L N 1.062 122.249 121.223 -0.060 0.000 2.127 38 L HA -0.213 4.128 4.340 0.002 0.000 0.211 38 L C 2.547 179.386 176.870 -0.052 0.000 1.089 38 L CA 2.039 56.840 54.840 -0.066 0.000 0.757 38 L CB -0.893 41.115 42.059 -0.084 0.000 0.899 38 L HN 0.267 nan 8.230 nan 0.000 0.434 39 S N -0.944 114.730 115.700 -0.043 0.000 2.442 39 S HA -0.197 4.274 4.470 0.002 0.000 0.236 39 S C 1.430 176.018 174.600 -0.020 0.000 1.007 39 S CA 1.388 59.569 58.200 -0.032 0.000 0.965 39 S CB -0.835 62.350 63.200 -0.025 0.000 0.773 39 S HN 0.542 nan 8.310 nan 0.000 0.504 40 N N 1.324 120.011 118.700 -0.022 0.000 2.573 40 N HA -0.025 4.716 4.740 0.002 0.000 0.187 40 N C 0.350 175.857 175.510 -0.005 0.000 1.107 40 N CA 0.817 53.858 53.050 -0.015 0.000 0.918 40 N CB -0.083 38.391 38.487 -0.022 0.000 0.966 40 N HN 0.379 nan 8.380 nan 0.000 0.448 41 D N 0.349 120.748 120.400 -0.003 0.000 2.349 41 D HA 0.107 4.748 4.640 0.002 0.000 0.215 41 D C 1.665 178.007 176.300 0.070 0.000 1.016 41 D CA 0.038 54.052 54.000 0.024 0.000 0.870 41 D CB 0.223 41.036 40.800 0.021 0.000 0.917 41 D HN 0.272 nan 8.370 nan 0.000 0.524 42 I N 1.440 122.040 120.570 0.050 0.000 2.163 42 I HA -0.215 3.956 4.170 0.002 0.000 0.243 42 I C -0.642 175.556 176.117 0.134 0.000 1.085 42 I CA 1.226 62.581 61.300 0.091 0.000 1.347 42 I CB -1.063 36.964 38.000 0.045 0.000 1.044 42 I HN 0.026 nan 8.210 nan 0.000 0.408 43 P HA -0.190 nan 4.420 nan 0.000 0.214 43 P C 1.519 178.850 177.300 0.051 0.000 1.163 43 P CA 1.961 65.094 63.100 0.055 0.000 0.883 43 P CB -0.058 31.657 31.700 0.025 0.000 0.788 44 A N -0.643 122.204 122.820 0.044 0.000 1.908 44 A HA -0.213 4.108 4.320 0.002 0.000 0.218 44 A C 2.243 179.833 177.584 0.010 0.000 1.181 44 A CA 1.428 53.469 52.037 0.006 0.000 0.627 44 A CB -2.041 16.951 19.000 -0.013 0.000 0.818 44 A HN 0.314 nan 8.150 nan 0.000 0.445 45 W N 0.834 122.076 121.300 -0.096 0.000 2.321 45 W HA -0.234 4.427 4.660 0.001 0.000 0.306 45 W C 1.706 178.183 176.519 -0.070 0.000 1.217 45 W CA 2.142 59.431 57.345 -0.093 0.000 1.257 45 W CB -0.195 29.239 29.460 -0.042 0.000 1.145 45 W HN 0.425 nan 8.180 nan 0.000 0.509 46 Q N -0.424 119.393 119.800 0.028 0.000 2.226 46 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 46 Q C 2.114 178.033 176.000 -0.135 0.000 0.975 46 Q CA 2.319 58.088 55.803 -0.057 0.000 0.866 46 Q CB -1.394 27.363 28.738 0.033 0.000 0.915 46 Q HN 0.483 nan 8.270 nan 0.000 0.440 47 T N -2.561 111.916 114.554 -0.128 0.000 3.088 47 T HA 0.144 4.495 4.350 0.002 0.000 0.259 47 T C 1.019 175.621 174.700 -0.163 0.000 1.122 47 T CA -0.112 61.919 62.100 -0.115 0.000 1.095 47 T CB -0.108 68.715 68.868 -0.074 0.000 0.930 47 T HN 0.014 nan 8.240 nan 0.000 0.508 48 L N 3.131 124.179 121.223 -0.292 0.000 2.417 48 L HA 0.337 4.678 4.340 0.002 0.000 0.268 48 L C 1.266 177.973 176.870 -0.272 0.000 1.158 48 L CA -0.805 53.843 54.840 -0.320 0.000 0.819 48 L CB 0.554 42.270 42.059 -0.572 0.000 1.112 48 L HN 0.294 nan 8.230 nan 0.000 0.458 49 T N -1.213 113.243 114.554 -0.163 0.000 2.813 49 T HA 0.128 4.479 4.350 0.002 0.000 0.297 49 T C 1.268 175.858 174.700 -0.182 0.000 1.036 49 T CA -0.851 61.168 62.100 -0.136 0.000 1.044 49 T CB 1.261 70.083 68.868 -0.077 0.000 0.993 49 T HN 0.279 nan 8.240 nan 0.000 0.535 50 V N 2.053 121.881 119.914 -0.144 0.000 2.392 50 V HA -0.160 3.961 4.120 0.002 0.000 0.249 50 V C 2.795 178.813 176.094 -0.126 0.000 1.059 50 V CA 1.712 63.933 62.300 -0.133 0.000 1.051 50 V CB -0.814 30.957 31.823 -0.088 0.000 0.658 50 V HN 0.841 nan 8.190 nan 0.000 0.455 51 V N -0.285 119.562 119.914 -0.112 0.000 2.343 51 V HA -0.274 3.847 4.120 0.002 0.000 0.247 51 V C 2.381 178.415 176.094 -0.100 0.000 1.051 51 V CA 2.155 64.386 62.300 -0.114 0.000 1.036 51 V CB -0.609 31.145 31.823 -0.115 0.000 0.654 51 V HN 0.613 nan 8.190 nan 0.000 0.451 52 E N -0.413 119.752 120.200 -0.059 0.000 2.072 52 E HA -0.248 4.103 4.350 0.002 0.000 0.191 52 E C 2.359 178.941 176.600 -0.031 0.000 0.985 52 E CA 1.232 57.669 56.400 0.061 0.000 0.801 52 E CB -0.140 29.660 29.700 0.167 0.000 0.750 52 E HN 0.665 nan 8.360 nan 0.000 0.452 53 Q N 0.439 120.102 119.800 -0.229 0.000 2.084 53 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 53 Q C 2.263 178.258 176.000 -0.008 0.000 0.978 53 Q CA 1.319 56.930 55.803 -0.320 0.000 0.844 53 Q CB -0.109 28.316 28.738 -0.522 0.000 0.898 53 Q HN 0.298 nan 8.270 nan 0.000 0.426 54 Q N 0.619 120.373 119.800 -0.076 0.000 2.084 54 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 54 Q C 2.163 178.047 176.000 -0.194 0.000 0.978 54 Q CA 1.027 56.760 55.803 -0.118 0.000 0.844 54 Q CB -0.074 28.563 28.738 -0.168 0.000 0.898 54 Q HN 0.320 nan 8.270 nan 0.000 0.426 55 L N 0.705 121.811 121.223 -0.195 0.000 2.013 55 L HA -0.188 4.154 4.340 0.002 0.000 0.212 55 L C 2.105 178.846 176.870 -0.215 0.000 1.073 55 L CA 2.475 57.157 54.840 -0.264 0.000 0.753 55 L CB -1.021 40.925 42.059 -0.188 0.000 0.890 55 L HN 0.201 nan 8.230 nan 0.000 0.432 56 T N -0.326 114.188 114.554 -0.067 0.000 2.708 56 T HA -0.218 4.133 4.350 0.002 0.000 0.266 56 T C 1.908 176.483 174.700 -0.208 0.000 1.037 56 T CA 2.187 64.201 62.100 -0.145 0.000 1.146 56 T CB -0.285 68.674 68.868 0.152 0.000 0.865 56 T HN 0.342 nan 8.240 nan 0.000 0.435 57 M N 0.364 119.992 119.600 0.047 0.000 2.175 57 M HA -0.031 4.450 4.480 0.002 0.000 0.264 57 M C 2.555 178.858 176.300 0.006 0.000 1.063 57 M CA 1.492 56.872 55.300 0.134 0.000 1.119 57 M CB -0.304 32.316 32.600 0.034 0.000 1.377 57 M HN 0.101 nan 8.290 nan 0.000 0.415 58 R N -0.356 120.051 120.500 -0.155 0.000 2.073 58 R HA -0.096 4.245 4.340 0.002 0.000 0.234 58 R C 2.189 178.463 176.300 -0.043 0.000 1.134 58 R CA 1.259 57.241 56.100 -0.196 0.000 0.952 58 R CB -0.696 29.225 30.300 -0.631 0.000 0.850 58 R HN 0.202 nan 8.270 nan 0.000 0.433 59 V N 0.737 120.575 119.914 -0.127 0.000 2.252 59 V HA -0.271 3.850 4.120 0.002 0.000 0.249 59 V C 2.071 178.247 176.094 0.136 0.000 1.056 59 V CA 1.815 64.096 62.300 -0.032 0.000 1.022 59 V CB -0.503 31.230 31.823 -0.150 0.000 0.641 59 V HN 0.171 nan 8.190 nan 0.000 0.445 60 F N 1.221 121.209 119.950 0.063 0.000 2.234 60 F HA -0.130 4.398 4.527 0.001 0.000 0.299 60 F C 2.779 178.473 175.800 -0.177 0.000 1.087 60 F CA 1.587 59.528 58.000 -0.099 0.000 1.340 60 F CB -1.771 37.282 39.000 0.089 0.000 1.031 60 F HN 0.372 nan 8.300 nan 0.000 0.500 61 T N -2.620 112.058 114.554 0.207 0.000 2.867 61 T HA -0.051 4.300 4.350 0.002 0.000 0.268 61 T C 2.401 177.125 174.700 0.040 0.000 1.057 61 T CA 1.183 63.281 62.100 -0.003 0.000 1.136 61 T CB -1.145 67.578 68.868 -0.241 0.000 0.874 61 T HN 0.252 nan 8.240 nan 0.000 0.466 62 G N 1.708 110.584 108.800 0.126 0.000 2.418 62 G HA2 -0.026 3.935 3.960 0.002 0.000 0.217 62 G HA3 -0.026 3.935 3.960 0.002 0.000 0.217 62 G C 1.532 176.486 174.900 0.090 0.000 1.158 62 G CA 0.694 45.888 45.100 0.158 0.000 0.771 62 G HN 0.525 nan 8.290 nan 0.000 0.545 63 L N 0.525 121.763 121.223 0.024 0.000 2.093 63 L HA -0.068 4.273 4.340 0.002 0.000 0.208 63 L C 3.157 180.044 176.870 0.027 0.000 1.085 63 L CA 1.445 56.292 54.840 0.013 0.000 0.755 63 L CB -0.841 41.098 42.059 -0.199 0.000 0.904 63 L HN 0.157 nan 8.230 nan 0.000 0.435 64 T N 0.457 114.920 114.554 -0.152 0.000 2.746 64 T HA -0.205 4.147 4.350 0.002 0.000 0.267 64 T C 1.855 176.684 174.700 0.214 0.000 1.039 64 T CA 1.399 63.572 62.100 0.122 0.000 1.142 64 T CB -0.308 68.661 68.868 0.168 0.000 0.866 64 T HN 0.127 nan 8.240 nan 0.000 0.444 65 L N 1.143 122.466 121.223 0.166 0.000 2.012 65 L HA -0.032 4.309 4.340 0.002 0.000 0.210 65 L C 2.160 179.132 176.870 0.170 0.000 1.073 65 L CA 1.668 56.605 54.840 0.162 0.000 0.748 65 L CB -0.847 41.279 42.059 0.113 0.000 0.891 65 L HN 0.261 nan 8.230 nan 0.000 0.431 66 L N -0.827 120.502 121.223 0.176 0.000 2.046 66 L HA -0.194 4.147 4.340 0.002 0.000 0.208 66 L C 2.316 179.397 176.870 0.351 0.000 1.077 66 L CA 1.327 56.272 54.840 0.176 0.000 0.747 66 L CB -0.905 41.150 42.059 -0.008 0.000 0.896 66 L HN 0.298 nan 8.230 nan 0.000 0.432 67 D N -0.469 120.223 120.400 0.487 0.000 2.117 67 D HA -0.140 4.501 4.640 0.002 0.000 0.197 67 D C 2.168 178.640 176.300 0.288 0.000 0.987 67 D CA 1.702 55.975 54.000 0.455 0.000 0.829 67 D CB -0.126 40.948 40.800 0.456 0.000 0.961 67 D HN 0.279 nan 8.370 nan 0.000 0.460 68 T N 1.752 116.455 114.554 0.248 0.000 2.684 68 T HA -0.167 4.184 4.350 0.002 0.000 0.267 68 T C 1.964 176.763 174.700 0.166 0.000 1.036 68 T CA 0.680 62.892 62.100 0.186 0.000 1.148 68 T CB -0.427 68.550 68.868 0.183 0.000 0.863 68 T HN 0.042 nan 8.240 nan 0.000 0.436 69 L N 1.318 122.649 121.223 0.181 0.000 2.013 69 L HA -0.145 4.196 4.340 0.002 0.000 0.212 69 L C 2.457 179.436 176.870 0.181 0.000 1.073 69 L CA 1.959 56.907 54.840 0.181 0.000 0.753 69 L CB -0.929 41.245 42.059 0.193 0.000 0.890 69 L HN 0.141 nan 8.230 nan 0.000 0.432 70 Q N -0.491 119.436 119.800 0.212 0.000 2.167 70 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 70 Q C 2.081 178.133 176.000 0.086 0.000 0.970 70 Q CA 1.846 57.754 55.803 0.175 0.000 0.855 70 Q CB -0.361 28.552 28.738 0.292 0.000 0.911 70 Q HN 0.712 nan 8.270 nan 0.000 0.438 71 N N -1.192 117.570 118.700 0.103 0.000 2.080 71 N HA -0.119 4.622 4.740 0.002 0.000 0.189 71 N C 1.338 176.877 175.510 0.048 0.000 1.036 71 N CA 1.856 54.943 53.050 0.062 0.000 0.846 71 N CB -0.173 38.353 38.487 0.065 0.000 1.015 71 N HN 0.156 nan 8.380 nan 0.000 0.423 72 V N -0.043 119.908 119.914 0.062 0.000 2.535 72 V HA 0.049 4.170 4.120 0.002 0.000 0.246 72 V C 1.953 178.063 176.094 0.028 0.000 1.045 72 V CA 1.246 63.578 62.300 0.053 0.000 1.058 72 V CB -0.177 31.689 31.823 0.071 0.000 0.689 72 V HN 0.310 nan 8.190 nan 0.000 0.461 73 I N -0.826 119.754 120.570 0.016 0.000 3.570 73 I HA 0.231 4.402 4.170 0.002 0.000 0.270 73 I C 2.439 178.408 176.117 -0.247 0.000 1.162 73 I CA 0.990 62.274 61.300 -0.026 0.000 1.413 73 I CB -0.603 37.453 38.000 0.094 0.000 1.437 73 I HN 0.278 nan 8.210 nan 0.000 0.457 74 G N 1.196 109.761 108.800 -0.392 0.000 2.552 74 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 74 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 74 G C 1.797 176.388 174.900 -0.515 0.000 1.240 74 G CA 1.119 45.639 45.100 -0.967 0.000 0.796 74 G HN 0.417 nan 8.290 nan 0.000 0.568 75 A N 1.523 124.220 122.820 -0.206 0.000 1.902 75 A HA 0.052 4.373 4.320 0.002 0.000 0.217 75 A C 0.805 178.345 177.584 -0.073 0.000 1.181 75 A CA 2.172 54.152 52.037 -0.094 0.000 0.623 75 A CB -1.252 17.727 19.000 -0.034 0.000 0.818 75 A HN 0.395 nan 8.150 nan 0.000 0.443 76 P HA -0.151 nan 4.420 nan 0.000 0.218 76 P C 1.833 179.102 177.300 -0.052 0.000 1.148 76 P CA 1.870 64.948 63.100 -0.036 0.000 0.822 76 P CB -0.174 31.513 31.700 -0.021 0.000 0.784 77 S N -1.063 114.569 115.700 -0.114 0.000 2.447 77 S HA -0.070 4.401 4.470 0.002 0.000 0.233 77 S C 1.741 176.318 174.600 -0.039 0.000 1.006 77 S CA 0.864 59.016 58.200 -0.080 0.000 0.957 77 S CB -1.407 61.719 63.200 -0.124 0.000 0.773 77 S HN 0.099 nan 8.310 nan 0.000 0.507 78 L N -0.051 121.142 121.223 -0.050 0.000 2.418 78 L HA 0.181 4.523 4.340 0.002 0.000 0.218 78 L C 2.632 179.507 176.870 0.009 0.000 1.125 78 L CA 0.433 55.270 54.840 -0.005 0.000 0.835 78 L CB -0.539 41.523 42.059 0.004 0.000 0.953 78 L HN 0.321 nan 8.230 nan 0.000 0.454 79 M N 0.353 119.958 119.600 0.007 0.000 2.080 79 M HA -0.151 4.330 4.480 0.002 0.000 0.260 79 M C -0.308 175.997 176.300 0.008 0.000 1.068 79 M CA 2.146 57.456 55.300 0.017 0.000 1.109 79 M CB -1.401 31.210 32.600 0.019 0.000 1.342 79 M HN 0.076 nan 8.290 nan 0.000 0.405 80 P HA -0.121 nan 4.420 nan 0.000 0.223 80 P C 0.057 177.354 177.300 -0.004 0.000 1.144 80 P CA 1.192 64.291 63.100 -0.001 0.000 0.783 80 P CB -0.128 31.574 31.700 0.003 0.000 0.771 81 D N -1.319 119.080 120.400 -0.002 0.000 2.363 81 D HA 0.155 4.797 4.640 0.002 0.000 0.214 81 D C 0.740 177.031 176.300 -0.015 0.000 1.093 81 D CA -0.033 53.962 54.000 -0.009 0.000 0.837 81 D CB -0.090 40.709 40.800 -0.002 0.000 0.948 81 D HN 0.058 nan 8.370 nan 0.000 0.507 82 A N 0.651 123.467 122.820 -0.007 0.000 2.498 82 A HA 0.137 4.458 4.320 0.002 0.000 0.239 82 A C 1.325 178.898 177.584 -0.018 0.000 1.068 82 A CA -0.085 51.950 52.037 -0.004 0.000 0.766 82 A CB 0.339 19.347 19.000 0.013 0.000 1.003 82 A HN 0.185 nan 8.150 nan 0.000 0.497 83 L N 1.311 122.525 121.223 -0.016 0.000 2.270 83 L HA 0.073 4.414 4.340 0.002 0.000 0.210 83 L C 1.319 178.181 176.870 -0.013 0.000 1.104 83 L CA 1.347 56.175 54.840 -0.021 0.000 0.804 83 L CB -0.301 41.743 42.059 -0.026 0.000 0.937 83 L HN 0.941 nan 8.230 nan 0.000 0.450 84 T N -5.734 108.819 114.554 -0.001 0.000 2.896 84 T HA 0.352 4.703 4.350 0.002 0.000 0.297 84 T C -2.301 172.333 174.700 -0.111 0.000 1.108 84 T CA -1.758 60.329 62.100 -0.022 0.000 1.004 84 T CB 2.003 70.922 68.868 0.085 0.000 1.159 84 T HN -0.298 nan 8.240 nan 0.000 0.499 85 P HA -0.038 nan 4.420 nan 0.000 0.223 85 P C 0.825 177.826 177.300 -0.499 0.000 1.151 85 P CA 1.201 64.063 63.100 -0.396 0.000 0.787 85 P CB -0.154 31.232 31.700 -0.524 0.000 0.788 86 H N -0.111 118.736 119.070 -0.372 0.000 2.428 86 H HA -0.035 4.523 4.556 0.002 0.000 0.296 86 H C 2.266 177.548 175.328 -0.076 0.000 1.062 86 H CA 1.271 56.992 56.048 -0.546 0.000 1.350 86 H CB -0.456 28.847 29.762 -0.765 0.000 1.403 86 H HN 0.251 nan 8.280 nan 0.000 0.533 87 E N 1.466 121.753 120.200 0.145 0.000 2.077 87 E HA -0.216 4.135 4.350 0.002 0.000 0.193 87 E C 1.642 178.373 176.600 0.219 0.000 0.989 87 E CA 1.074 57.644 56.400 0.283 0.000 0.800 87 E CB 0.090 29.925 29.700 0.225 0.000 0.746 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 E N 0.125 120.381 120.200 0.093 0.000 2.097 88 E HA -0.239 4.112 4.350 0.002 0.000 0.196 88 E C 2.030 178.714 176.600 0.141 0.000 1.000 88 E CA 1.104 57.553 56.400 0.080 0.000 0.804 88 E CB -0.165 29.537 29.700 0.003 0.000 0.740 88 E HN 0.387 nan 8.360 nan 0.000 0.454 89 A N 0.783 123.699 122.820 0.161 0.000 1.898 89 A HA -0.122 4.199 4.320 0.002 0.000 0.216 89 A C 2.496 180.378 177.584 0.496 0.000 1.181 89 A CA 1.038 53.253 52.037 0.296 0.000 0.620 89 A CB -0.574 18.600 19.000 0.290 0.000 0.819 89 A HN 0.115 nan 8.150 nan 0.000 0.442 90 V N 0.216 120.438 119.914 0.514 0.000 2.332 90 V HA -0.277 3.844 4.120 0.002 0.000 0.248 90 V C 2.545 178.826 176.094 0.313 0.000 1.055 90 V CA 2.007 64.598 62.300 0.485 0.000 1.038 90 V CB -0.791 31.233 31.823 0.335 0.000 0.651 90 V HN 0.574 nan 8.190 nan 0.000 0.450 91 L N 0.785 122.176 121.223 0.280 0.000 2.131 91 L HA -0.168 4.173 4.340 0.002 0.000 0.210 91 L C 2.692 179.649 176.870 0.144 0.000 1.092 91 L CA 1.777 56.727 54.840 0.183 0.000 0.759 91 L CB -0.652 41.497 42.059 0.150 0.000 0.903 91 L HN 0.579 nan 8.230 nan 0.000 0.435 92 S N -0.700 115.111 115.700 0.186 0.000 2.402 92 S HA -0.202 4.269 4.470 0.002 0.000 0.229 92 S C 1.846 176.563 174.600 0.195 0.000 1.021 92 S CA 1.185 59.488 58.200 0.171 0.000 0.974 92 S CB -0.568 62.736 63.200 0.174 0.000 0.800 92 S HN 0.520 nan 8.310 nan 0.000 0.484 93 N N 1.851 120.686 118.700 0.225 0.000 2.106 93 N HA -0.062 4.679 4.740 0.002 0.000 0.188 93 N C 1.845 177.435 175.510 0.135 0.000 1.029 93 N CA 1.609 54.775 53.050 0.194 0.000 0.848 93 N CB -0.345 38.192 38.487 0.085 0.000 1.007 93 N HN 0.525 nan 8.380 nan 0.000 0.423 94 I N 0.585 121.180 120.570 0.041 0.000 2.163 94 I HA -0.261 3.910 4.170 0.002 0.000 0.243 94 I C 2.695 178.758 176.117 -0.090 0.000 1.085 94 I CA 1.063 62.265 61.300 -0.164 0.000 1.347 94 I CB -0.505 37.298 38.000 -0.329 0.000 1.044 94 I HN 0.186 nan 8.210 nan 0.000 0.408 95 S N 0.712 116.414 115.700 0.003 0.000 2.359 95 S HA -0.264 4.207 4.470 0.002 0.000 0.224 95 S C 2.081 176.709 174.600 0.048 0.000 1.035 95 S CA 1.748 59.965 58.200 0.029 0.000 1.018 95 S CB -0.496 62.740 63.200 0.060 0.000 0.876 95 S HN 0.465 nan 8.310 nan 0.000 0.448 96 F N 1.832 121.762 119.950 -0.034 0.000 2.134 96 F HA 0.011 4.539 4.527 0.001 0.000 0.299 96 F C 2.039 177.772 175.800 -0.111 0.000 1.097 96 F CA 1.569 59.541 58.000 -0.046 0.000 1.264 96 F CB -0.471 38.517 39.000 -0.020 0.000 1.001 96 F HN 0.188 nan 8.300 nan 0.000 0.479 97 M N 0.456 119.741 119.600 -0.526 0.000 2.296 97 M HA -0.118 4.363 4.480 0.002 0.000 0.265 97 M C 1.984 177.761 176.300 -0.873 0.000 1.064 97 M CA 1.127 55.964 55.300 -0.771 0.000 1.109 97 M CB -1.199 31.185 32.600 -0.360 0.000 1.396 97 M HN 0.187 nan 8.290 nan 0.000 0.430 98 E N 0.386 120.285 120.200 -0.501 0.000 2.110 98 E HA -0.101 4.250 4.350 0.002 0.000 0.193 98 E C 2.108 178.589 176.600 -0.198 0.000 0.988 98 E CA 1.472 57.688 56.400 -0.306 0.000 0.804 98 E CB -0.384 29.305 29.700 -0.018 0.000 0.745 98 E HN 0.484 nan 8.360 nan 0.000 0.458 99 A N 1.045 123.738 122.820 -0.212 0.000 1.933 99 A HA -0.127 4.194 4.320 0.002 0.000 0.218 99 A C 2.631 180.075 177.584 -0.233 0.000 1.175 99 A CA 1.364 53.320 52.037 -0.134 0.000 0.628 99 A CB -0.631 18.340 19.000 -0.048 0.000 0.814 99 A HN 0.134 nan 8.150 nan 0.000 0.444 100 V N -0.068 119.537 119.914 -0.515 0.000 2.295 100 V HA -0.326 3.795 4.120 0.002 0.000 0.246 100 V C 2.271 178.150 176.094 -0.359 0.000 1.049 100 V CA 2.319 64.267 62.300 -0.587 0.000 1.024 100 V CB -1.301 29.906 31.823 -1.026 0.000 0.648 100 V HN 0.748 nan 8.190 nan 0.000 0.447 101 H N 0.171 119.050 119.070 -0.319 0.000 2.289 101 H HA -0.185 4.371 4.556 0.002 0.000 0.296 101 H C 2.393 177.661 175.328 -0.101 0.000 1.091 101 H CA 1.213 57.174 56.048 -0.146 0.000 1.274 101 H CB -0.220 29.548 29.762 0.009 0.000 1.364 101 H HN 0.475 nan 8.280 nan 0.000 0.490 102 A N 1.532 124.460 122.820 0.180 0.000 1.892 102 A HA -0.229 4.092 4.320 0.002 0.000 0.218 102 A C 2.335 180.009 177.584 0.151 0.000 1.188 102 A CA 1.568 53.760 52.037 0.259 0.000 0.631 102 A CB -0.550 18.575 19.000 0.208 0.000 0.822 102 A HN 0.244 nan 8.150 nan 0.000 0.447 103 R N 0.248 120.760 120.500 0.019 0.000 2.105 103 R HA -0.098 4.243 4.340 0.002 0.000 0.239 103 R C 2.173 178.422 176.300 -0.085 0.000 1.135 103 R CA 1.857 57.947 56.100 -0.016 0.000 0.967 103 R CB -0.674 29.586 30.300 -0.067 0.000 0.861 103 R HN 0.517 nan 8.270 nan 0.000 0.442 104 S N 0.186 115.767 115.700 -0.198 0.000 2.399 104 S HA -0.135 4.336 4.470 0.002 0.000 0.231 104 S C 1.629 175.959 174.600 -0.450 0.000 1.022 104 S CA 1.168 59.189 58.200 -0.299 0.000 0.983 104 S CB -0.340 62.686 63.200 -0.289 0.000 0.803 104 S HN 0.387 nan 8.310 nan 0.000 0.480 105 Y N 1.915 122.049 120.300 -0.276 0.000 2.224 105 Y HA -0.059 4.492 4.550 0.002 0.000 0.289 105 Y C 2.858 178.332 175.900 -0.709 0.000 1.146 105 Y CA 0.670 58.419 58.100 -0.586 0.000 1.182 105 Y CB -0.902 37.285 38.460 -0.455 0.000 0.983 105 Y HN 0.156 nan 8.280 nan 0.000 0.524 106 S N -0.620 115.024 115.700 -0.093 0.000 2.382 106 S HA -0.183 4.288 4.470 0.002 0.000 0.228 106 S C 2.230 176.832 174.600 0.004 0.000 1.027 106 S CA 1.390 59.646 58.200 0.094 0.000 0.991 106 S CB -0.399 62.912 63.200 0.185 0.000 0.823 106 S HN 0.446 nan 8.310 nan 0.000 0.469 107 S N 1.618 117.264 115.700 -0.090 0.000 2.382 107 S HA -0.010 4.461 4.470 0.002 0.000 0.228 107 S C 1.765 176.296 174.600 -0.115 0.000 1.027 107 S CA 1.004 59.153 58.200 -0.085 0.000 0.991 107 S CB -0.378 62.759 63.200 -0.105 0.000 0.823 107 S HN 0.428 nan 8.310 nan 0.000 0.469 108 I N 0.698 121.133 120.570 -0.226 0.000 2.163 108 I HA -0.167 4.004 4.170 0.002 0.000 0.240 108 I C 1.971 178.034 176.117 -0.089 0.000 1.081 108 I CA 1.175 62.343 61.300 -0.221 0.000 1.353 108 I CB -0.440 37.355 38.000 -0.342 0.000 1.054 108 I HN 0.169 nan 8.210 nan 0.000 0.407 109 F N 0.612 120.564 119.950 0.003 0.000 2.091 109 F HA -0.274 4.254 4.527 0.001 0.000 0.299 109 F C 2.998 178.776 175.800 -0.037 0.000 1.103 109 F CA 1.622 59.624 58.000 0.003 0.000 1.228 109 F CB -1.553 37.515 39.000 0.113 0.000 0.984 109 F HN 0.067 nan 8.300 nan 0.000 0.477 110 S N -0.772 115.033 115.700 0.175 0.000 2.368 110 S HA -0.165 4.306 4.470 0.002 0.000 0.225 110 S C 2.082 176.689 174.600 0.012 0.000 1.030 110 S CA 2.004 60.255 58.200 0.084 0.000 0.999 110 S CB -0.517 62.722 63.200 0.065 0.000 0.844 110 S HN 0.417 nan 8.310 nan 0.000 0.459 111 T N 1.934 116.470 114.554 -0.030 0.000 2.770 111 T HA 0.166 4.517 4.350 0.002 0.000 0.263 111 T C 1.635 176.256 174.700 -0.131 0.000 1.039 111 T CA 1.308 63.366 62.100 -0.070 0.000 1.142 111 T CB -0.155 68.663 68.868 -0.083 0.000 0.868 111 T HN 0.338 nan 8.240 nan 0.000 0.435 112 L N -0.420 120.660 121.223 -0.238 0.000 2.537 112 L HA 0.289 4.630 4.340 0.002 0.000 0.224 112 L C 0.402 176.907 176.870 -0.609 0.000 1.065 112 L CA -0.060 54.459 54.840 -0.536 0.000 0.860 112 L CB 0.367 41.896 42.059 -0.883 0.000 1.086 112 L HN 0.246 nan 8.230 nan 0.000 0.482 113 C N 0.024 119.146 119.300 -0.297 0.000 2.470 113 C HA 0.487 4.948 4.460 0.002 0.000 0.341 113 C C 0.101 175.101 174.990 0.017 0.000 1.190 113 C CA -1.067 57.879 59.018 -0.119 0.000 1.904 113 C CB 1.667 29.387 27.740 -0.033 0.000 2.354 113 C HN 0.209 nan 8.230 nan 0.000 0.509 114 Q N 1.090 120.938 119.800 0.081 0.000 2.288 114 Q HA 0.200 4.541 4.340 0.002 0.000 0.254 114 Q C 1.155 177.182 176.000 0.044 0.000 0.932 114 Q CA 0.226 56.069 55.803 0.067 0.000 0.902 114 Q CB 0.916 29.704 28.738 0.083 0.000 1.203 114 Q HN 0.830 nan 8.270 nan 0.000 0.415 115 T N 2.424 117.001 114.554 0.039 0.000 2.759 115 T HA -0.225 4.126 4.350 0.002 0.000 0.269 115 T C 1.563 176.278 174.700 0.025 0.000 1.042 115 T CA 1.961 64.080 62.100 0.032 0.000 1.140 115 T CB 0.043 68.931 68.868 0.033 0.000 0.864 115 T HN 0.648 nan 8.240 nan 0.000 0.455 116 K N 1.273 121.690 120.400 0.029 0.000 2.103 116 K HA -0.153 4.168 4.320 0.002 0.000 0.207 116 K C 1.490 178.106 176.600 0.026 0.000 1.048 116 K CA 1.806 58.110 56.287 0.029 0.000 0.930 116 K CB -0.204 32.314 32.500 0.029 0.000 0.716 116 K HN 0.185 nan 8.250 nan 0.000 0.444 117 D N 1.034 121.449 120.400 0.025 0.000 2.162 117 D HA -0.058 4.584 4.640 0.002 0.000 0.203 117 D C 2.151 178.431 176.300 -0.034 0.000 0.967 117 D CA 0.829 54.837 54.000 0.014 0.000 0.840 117 D CB -0.045 40.786 40.800 0.052 0.000 0.972 117 D HN 0.076 nan 8.370 nan 0.000 0.482 118 V N 1.692 121.564 119.914 -0.071 0.000 2.307 118 V HA -0.199 3.922 4.120 0.002 0.000 0.245 118 V C 1.851 177.948 176.094 0.005 0.000 1.045 118 V CA 1.640 63.815 62.300 -0.209 0.000 1.024 118 V CB -0.370 31.298 31.823 -0.258 0.000 0.651 118 V HN 0.036 nan 8.190 nan 0.000 0.449 119 D N 0.555 120.997 120.400 0.069 0.000 2.117 119 D HA -0.129 4.512 4.640 0.002 0.000 0.197 119 D C 2.237 178.615 176.300 0.131 0.000 0.987 119 D CA 1.638 55.710 54.000 0.120 0.000 0.829 119 D CB -0.404 40.428 40.800 0.052 0.000 0.961 119 D HN 0.427 nan 8.370 nan 0.000 0.460 120 A N 1.037 123.905 122.820 0.079 0.000 1.908 120 A HA -0.108 4.213 4.320 0.002 0.000 0.218 120 A C 2.319 179.975 177.584 0.119 0.000 1.181 120 A CA 2.427 54.517 52.037 0.088 0.000 0.627 120 A CB -0.756 18.272 19.000 0.048 0.000 0.818 120 A HN 0.251 nan 8.150 nan 0.000 0.445 121 A N -1.645 121.200 122.820 0.042 0.000 1.898 121 A HA -0.053 4.268 4.320 0.002 0.000 0.216 121 A C 2.085 179.732 177.584 0.105 0.000 1.181 121 A CA 1.453 53.496 52.037 0.011 0.000 0.620 121 A CB -0.811 18.091 19.000 -0.164 0.000 0.819 121 A HN 0.590 nan 8.150 nan 0.000 0.442 122 Y N -0.017 120.315 120.300 0.053 0.000 2.128 122 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 122 Y C 2.938 178.913 175.900 0.124 0.000 1.154 122 Y CA 1.346 59.504 58.100 0.096 0.000 1.149 122 Y CB -0.317 38.177 38.460 0.057 0.000 0.976 122 Y HN 0.348 nan 8.280 nan 0.000 0.505 123 A N -0.943 122.044 122.820 0.277 0.000 1.933 123 A HA -0.255 4.066 4.320 0.002 0.000 0.218 123 A C 1.949 179.655 177.584 0.203 0.000 1.175 123 A CA 1.527 53.682 52.037 0.196 0.000 0.628 123 A CB -1.350 17.740 19.000 0.150 0.000 0.814 123 A HN 0.744 nan 8.150 nan 0.000 0.444 124 W N 1.095 122.427 121.300 0.054 0.000 2.358 124 W HA -0.165 4.498 4.660 0.006 0.000 0.303 124 W C 2.494 179.044 176.519 0.052 0.000 1.208 124 W CA 2.095 59.464 57.345 0.039 0.000 1.274 124 W CB -0.234 29.237 29.460 0.019 0.000 1.138 124 W HN 0.290 nan 8.180 nan 0.000 0.515 125 S N 0.320 116.220 115.700 0.335 0.000 2.383 125 S HA -0.209 4.262 4.470 0.002 0.000 0.229 125 S C 1.551 176.178 174.600 0.045 0.000 1.030 125 S CA 1.559 59.873 58.200 0.190 0.000 1.002 125 S CB -0.423 62.909 63.200 0.221 0.000 0.829 125 S HN 0.315 nan 8.310 nan 0.000 0.467 126 E N 0.852 121.093 120.200 0.069 0.000 2.153 126 E HA -0.097 4.254 4.350 0.002 0.000 0.194 126 E C 1.586 178.160 176.600 -0.044 0.000 0.988 126 E CA 0.812 57.230 56.400 0.030 0.000 0.811 126 E CB -0.093 29.643 29.700 0.061 0.000 0.746 126 E HN 0.477 nan 8.360 nan 0.000 0.466 127 E N 0.419 120.555 120.200 -0.107 0.000 2.452 127 E HA 0.008 4.359 4.350 0.002 0.000 0.197 127 E C 0.342 176.773 176.600 -0.283 0.000 1.022 127 E CA -0.102 56.196 56.400 -0.170 0.000 0.890 127 E CB -0.369 29.232 29.700 -0.166 0.000 0.918 127 E HN 0.089 nan 8.360 nan 0.000 0.496 128 N N 0.854 119.320 118.700 -0.390 0.000 2.431 128 N HA 0.097 4.838 4.740 0.002 0.000 0.265 128 N C 0.797 176.162 175.510 -0.243 0.000 1.184 128 N CA 0.291 53.056 53.050 -0.477 0.000 0.943 128 N CB 1.025 39.120 38.487 -0.654 0.000 1.080 128 N HN -0.046 nan 8.380 nan 0.000 0.477 129 A N 5.866 128.571 122.820 -0.191 0.000 1.855 129 A HA -0.001 4.320 4.320 0.002 0.000 0.215 129 A C -0.479 177.047 177.584 -0.098 0.000 1.191 129 A CA 1.126 53.093 52.037 -0.116 0.000 0.613 129 A CB -1.295 17.654 19.000 -0.086 0.000 0.829 129 A HN 0.675 nan 8.150 nan 0.000 0.442 130 P HA -0.125 nan 4.420 nan 0.000 0.217 130 P C 1.648 178.817 177.300 -0.219 0.000 1.150 130 P CA 0.817 63.876 63.100 -0.069 0.000 0.832 130 P CB -0.068 31.674 31.700 0.070 0.000 0.787 131 L N -0.319 120.718 121.223 -0.310 0.000 2.017 131 L HA -0.168 4.173 4.340 0.002 0.000 0.208 131 L C 2.119 178.853 176.870 -0.227 0.000 1.073 131 L CA 2.027 56.606 54.840 -0.435 0.000 0.745 131 L CB -1.402 40.460 42.059 -0.328 0.000 0.894 131 L HN -0.113 nan 8.230 nan 0.000 0.432 132 Q N -0.436 119.274 119.800 -0.150 0.000 2.167 132 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 132 Q C 2.412 178.362 176.000 -0.083 0.000 0.970 132 Q CA 1.307 57.054 55.803 -0.094 0.000 0.855 132 Q CB -0.424 28.269 28.738 -0.075 0.000 0.911 132 Q HN 0.417 nan 8.270 nan 0.000 0.438 133 R N 2.010 122.455 120.500 -0.091 0.000 2.073 133 R HA -0.141 4.200 4.340 0.002 0.000 0.234 133 R C 2.125 178.385 176.300 -0.066 0.000 1.134 133 R CA 2.077 58.137 56.100 -0.067 0.000 0.952 133 R CB -0.240 30.027 30.300 -0.055 0.000 0.850 133 R HN 0.349 nan 8.270 nan 0.000 0.433 134 K N -0.673 119.667 120.400 -0.100 0.000 2.097 134 K HA 0.029 4.350 4.320 0.002 0.000 0.205 134 K C 2.005 178.561 176.600 -0.073 0.000 1.050 134 K CA 1.440 57.676 56.287 -0.084 0.000 0.938 134 K CB -0.423 32.001 32.500 -0.127 0.000 0.718 134 K HN 0.145 nan 8.250 nan 0.000 0.442 135 A N 1.759 124.530 122.820 -0.082 0.000 1.877 135 A HA -0.256 4.065 4.320 0.002 0.000 0.216 135 A C 2.334 179.900 177.584 -0.030 0.000 1.186 135 A CA 1.764 53.775 52.037 -0.043 0.000 0.620 135 A CB -0.742 18.241 19.000 -0.028 0.000 0.822 135 A HN 0.589 nan 8.150 nan 0.000 0.443 136 Q N -0.369 119.409 119.800 -0.037 0.000 2.061 136 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 136 Q C 2.010 177.977 176.000 -0.055 0.000 0.984 136 Q CA 1.897 57.678 55.803 -0.036 0.000 0.846 136 Q CB -0.267 28.450 28.738 -0.035 0.000 0.902 136 Q HN 0.700 nan 8.270 nan 0.000 0.421 137 I N 0.686 121.228 120.570 -0.047 0.000 2.179 137 I HA -0.297 3.874 4.170 0.002 0.000 0.242 137 I C 2.184 178.274 176.117 -0.046 0.000 1.088 137 I CA 0.723 61.999 61.300 -0.039 0.000 1.357 137 I CB -0.251 37.764 38.000 0.024 0.000 1.051 137 I HN 0.323 nan 8.210 nan 0.000 0.409 138 I N 0.293 120.823 120.570 -0.068 0.000 2.202 138 I HA -0.278 3.893 4.170 0.002 0.000 0.242 138 I C 2.536 178.425 176.117 -0.380 0.000 1.091 138 I CA 1.586 62.753 61.300 -0.222 0.000 1.368 138 I CB -1.342 36.514 38.000 -0.239 0.000 1.058 138 I HN 0.374 nan 8.210 nan 0.000 0.410 139 Q N 0.330 120.039 119.800 -0.152 0.000 2.112 139 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 139 Q C 2.289 178.280 176.000 -0.015 0.000 0.987 139 Q CA 1.717 57.521 55.803 0.002 0.000 0.858 139 Q CB -0.058 28.710 28.738 0.050 0.000 0.905 139 Q HN 0.565 nan 8.270 nan 0.000 0.420 140 Q N -0.899 118.836 119.800 -0.109 0.000 2.096 140 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 140 Q C 1.956 177.851 176.000 -0.176 0.000 0.982 140 Q CA 1.208 56.912 55.803 -0.164 0.000 0.850 140 Q CB -0.054 28.524 28.738 -0.267 0.000 0.901 140 Q HN 0.548 nan 8.270 nan 0.000 0.422 141 H N -1.136 117.923 119.070 -0.017 0.000 2.395 141 H HA -0.086 4.473 4.556 0.005 0.000 0.299 141 H C 1.812 177.194 175.328 0.090 0.000 1.070 141 H CA 1.047 57.101 56.048 0.010 0.000 1.356 141 H CB -0.120 29.645 29.762 0.004 0.000 1.401 141 H HN 0.309 nan 8.280 nan 0.000 0.524 142 Y N 1.247 121.637 120.300 0.150 0.000 2.256 142 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 142 Y C 2.422 178.361 175.900 0.064 0.000 1.155 142 Y CA 0.778 58.936 58.100 0.097 0.000 1.203 142 Y CB -0.312 38.198 38.460 0.084 0.000 0.980 142 Y HN 0.072 nan 8.280 nan 0.000 0.530 143 R N -0.372 120.249 120.500 0.203 0.000 2.297 143 R HA 0.161 4.502 4.340 0.002 0.000 0.197 143 R C 1.353 177.700 176.300 0.079 0.000 0.943 143 R CA 0.304 56.473 56.100 0.115 0.000 1.038 143 R CB -0.129 30.218 30.300 0.079 0.000 0.957 143 R HN 0.200 nan 8.270 nan 0.000 0.484 144 G N 0.051 108.905 108.800 0.089 0.000 2.621 144 G HA2 -0.012 3.949 3.960 0.002 0.000 0.271 144 G HA3 -0.012 3.949 3.960 0.002 0.000 0.271 144 G C -0.191 174.743 174.900 0.057 0.000 1.236 144 G CA -0.387 44.752 45.100 0.064 0.000 0.958 144 G HN 0.089 nan 8.290 nan 0.000 0.512 145 D N -0.469 119.951 120.400 0.034 0.000 2.643 145 D HA 0.123 4.764 4.640 0.002 0.000 0.244 145 D C -0.583 175.721 176.300 0.006 0.000 1.257 145 D CA 0.070 54.082 54.000 0.020 0.000 0.831 145 D CB 0.822 41.628 40.800 0.010 0.000 1.043 145 D HN 0.226 nan 8.370 nan 0.000 0.488 146 D N 1.219 121.625 120.400 0.010 0.000 2.454 146 D HA 0.139 4.780 4.640 0.002 0.000 0.247 146 D C -1.696 174.605 176.300 0.002 0.000 1.129 146 D CA -2.012 51.976 54.000 -0.019 0.000 0.877 146 D CB 2.527 43.284 40.800 -0.072 0.000 1.082 146 D HN -0.133 nan 8.370 nan 0.000 0.537 147 P HA -0.075 nan 4.420 nan 0.000 0.220 147 P C 1.693 179.017 177.300 0.040 0.000 1.148 147 P CA 0.562 63.676 63.100 0.024 0.000 0.803 147 P CB 0.730 32.431 31.700 0.003 0.000 0.782 148 L N -0.559 120.680 121.223 0.026 0.000 2.131 148 L HA -0.027 4.315 4.340 0.002 0.000 0.206 148 L C 2.584 179.514 176.870 0.100 0.000 1.087 148 L CA 1.327 56.233 54.840 0.110 0.000 0.767 148 L CB -0.703 41.397 42.059 0.069 0.000 0.917 148 L HN -0.109 nan 8.230 nan 0.000 0.441 149 K N 0.252 120.622 120.400 -0.051 0.000 2.148 149 K HA -0.132 4.189 4.320 0.002 0.000 0.204 149 K C 2.061 178.639 176.600 -0.037 0.000 1.050 149 K CA 0.978 57.167 56.287 -0.163 0.000 0.942 149 K CB -0.001 32.225 32.500 -0.455 0.000 0.724 149 K HN 0.255 nan 8.250 nan 0.000 0.446 150 K N 1.131 121.572 120.400 0.069 0.000 2.063 150 K HA -0.150 4.171 4.320 0.002 0.000 0.208 150 K C 2.000 178.700 176.600 0.168 0.000 1.048 150 K CA 1.379 57.784 56.287 0.196 0.000 0.928 150 K CB -0.030 32.608 32.500 0.230 0.000 0.713 150 K HN 0.090 nan 8.250 nan 0.000 0.442 151 K N 0.710 121.161 120.400 0.085 0.000 2.057 151 K HA -0.075 4.246 4.320 0.002 0.000 0.206 151 K C 2.165 178.666 176.600 -0.165 0.000 1.050 151 K CA 1.085 57.389 56.287 0.029 0.000 0.935 151 K CB -0.151 32.404 32.500 0.091 0.000 0.715 151 K HN 0.090 nan 8.250 nan 0.000 0.439 152 I N 1.184 121.560 120.570 -0.322 0.000 2.127 152 I HA -0.316 3.855 4.170 0.002 0.000 0.241 152 I C 2.520 178.268 176.117 -0.615 0.000 1.075 152 I CA 1.351 62.267 61.300 -0.640 0.000 1.334 152 I CB -0.387 37.303 38.000 -0.516 0.000 1.040 152 I HN 0.148 nan 8.210 nan 0.000 0.405 153 A N -0.482 122.178 122.820 -0.266 0.000 1.940 153 A HA -0.258 4.063 4.320 0.002 0.000 0.219 153 A C 2.479 180.069 177.584 0.010 0.000 1.176 153 A CA 2.286 54.255 52.037 -0.113 0.000 0.631 153 A CB -0.860 18.076 19.000 -0.106 0.000 0.814 153 A HN 0.419 nan 8.150 nan 0.000 0.446 154 S N -0.718 115.062 115.700 0.134 0.000 2.368 154 S HA -0.123 4.348 4.470 0.002 0.000 0.225 154 S C 1.896 176.616 174.600 0.200 0.000 1.030 154 S CA 1.625 59.999 58.200 0.290 0.000 0.999 154 S CB -0.457 62.930 63.200 0.312 0.000 0.844 154 S HN 0.303 nan 8.310 nan 0.000 0.459 155 V N 1.479 121.423 119.914 0.050 0.000 2.427 155 V HA -0.082 4.039 4.120 0.002 0.000 0.248 155 V C 2.175 178.422 176.094 0.255 0.000 1.051 155 V CA 1.566 63.920 62.300 0.090 0.000 1.048 155 V CB -0.886 30.890 31.823 -0.080 0.000 0.666 155 V HN 0.468 nan 8.190 nan 0.000 0.456 156 F N -0.384 119.633 119.950 0.112 0.000 2.186 156 F HA -0.096 4.431 4.527 0.001 0.000 0.299 156 F C 2.121 178.040 175.800 0.197 0.000 1.090 156 F CA 0.940 59.033 58.000 0.155 0.000 1.307 156 F CB -1.046 38.006 39.000 0.085 0.000 1.019 156 F HN 0.097 nan 8.300 nan 0.000 0.489 157 L N -0.056 121.349 121.223 0.303 0.000 1.994 157 L HA -0.173 4.168 4.340 0.002 0.000 0.208 157 L C 2.430 179.369 176.870 0.116 0.000 1.071 157 L CA 1.632 56.533 54.840 0.101 0.000 0.745 157 L CB -0.367 41.754 42.059 0.103 0.000 0.892 157 L HN -0.010 nan 8.230 nan 0.000 0.431 158 E N -0.569 119.849 120.200 0.363 0.000 2.152 158 E HA -0.107 4.244 4.350 0.002 0.000 0.192 158 E C 1.979 178.978 176.600 0.664 0.000 0.983 158 E CA 1.344 58.100 56.400 0.593 0.000 0.818 158 E CB 0.064 30.087 29.700 0.539 0.000 0.758 158 E HN 0.473 nan 8.360 nan 0.000 0.467 159 S N -0.851 115.174 115.700 0.541 0.000 2.559 159 S HA 0.153 4.624 4.470 0.002 0.000 0.226 159 S C 0.723 175.606 174.600 0.471 0.000 1.000 159 S CA -0.368 58.133 58.200 0.501 0.000 0.948 159 S CB 0.403 63.810 63.200 0.345 0.000 0.870 159 S HN 0.216 nan 8.310 nan 0.000 0.497 160 F N 0.583 120.740 119.950 0.345 0.000 2.244 160 F HA 0.413 4.940 4.527 0.001 0.000 0.272 160 F C 0.878 176.825 175.800 0.246 0.000 0.882 160 F CA 0.030 58.165 58.000 0.225 0.000 1.101 160 F CB -0.209 38.838 39.000 0.079 0.000 1.097 160 F HN -0.037 nan 8.300 nan 0.000 0.762 161 L N 0.182 121.362 121.223 -0.073 0.000 2.362 161 L HA -0.122 4.219 4.340 0.002 0.000 0.219 161 L C 1.679 178.341 176.870 -0.346 0.000 1.134 161 L CA 0.939 55.575 54.840 -0.340 0.000 0.807 161 L CB -0.574 41.350 42.059 -0.226 0.000 0.927 161 L HN 0.159 nan 8.230 nan 0.000 0.447 162 F N -1.816 118.020 119.950 -0.190 0.000 2.512 162 F HA -0.070 4.459 4.527 0.003 0.000 0.296 162 F C 1.939 177.322 175.800 -0.695 0.000 1.110 162 F CA 0.576 58.213 58.000 -0.604 0.000 1.446 162 F CB -0.497 37.841 39.000 -1.103 0.000 1.092 162 F HN -0.026 nan 8.300 nan 0.000 0.554 163 Y N -0.114 120.132 120.300 -0.091 0.000 2.457 163 Y HA -0.146 4.405 4.550 0.001 0.000 0.292 163 Y C 2.680 178.764 175.900 0.307 0.000 1.125 163 Y CA 0.991 59.176 58.100 0.143 0.000 1.254 163 Y CB -0.762 37.690 38.460 -0.014 0.000 1.012 163 Y HN 0.054 nan 8.280 nan 0.000 0.555 164 S N -1.052 114.786 115.700 0.229 0.000 2.419 164 S HA -0.136 4.335 4.470 0.002 0.000 0.233 164 S C 2.247 177.076 174.600 0.382 0.000 1.016 164 S CA 1.179 59.539 58.200 0.267 0.000 0.974 164 S CB -0.924 62.390 63.200 0.189 0.000 0.786 164 S HN 0.432 nan 8.310 nan 0.000 0.492 165 G N 0.453 109.430 108.800 0.294 0.000 2.408 165 G HA2 0.105 4.066 3.960 0.002 0.000 0.213 165 G HA3 0.105 4.066 3.960 0.002 0.000 0.213 165 G C 1.031 176.203 174.900 0.452 0.000 1.177 165 G CA 0.245 45.531 45.100 0.309 0.000 0.802 165 G HN 0.468 nan 8.290 nan 0.000 0.533 166 F N 0.026 120.179 119.950 0.339 0.000 2.250 166 F HA 0.020 4.549 4.527 0.003 0.000 0.301 166 F C 2.181 178.163 175.800 0.302 0.000 1.077 166 F CA -0.278 57.887 58.000 0.275 0.000 1.348 166 F CB -0.939 38.127 39.000 0.111 0.000 1.040 166 F HN 0.348 nan 8.300 nan 0.000 0.509 167 W N 0.591 122.134 121.300 0.404 0.000 2.318 167 W HA -0.277 4.384 4.660 0.002 0.000 0.313 167 W C 2.354 178.821 176.519 -0.087 0.000 1.221 167 W CA 1.802 59.130 57.345 -0.029 0.000 1.266 167 W CB -0.507 28.908 29.460 -0.075 0.000 1.150 167 W HN 0.038 nan 8.180 nan 0.000 0.496 168 L N 1.975 123.371 121.223 0.288 0.000 1.994 168 L HA -0.106 4.235 4.340 0.002 0.000 0.208 168 L C -0.520 176.216 176.870 -0.224 0.000 1.071 168 L CA 2.324 57.164 54.840 0.000 0.000 0.745 168 L CB -1.954 40.214 42.059 0.180 0.000 0.892 168 L HN -0.147 nan 8.230 nan 0.000 0.431 169 P HA -0.150 nan 4.420 nan 0.000 0.220 169 P C 1.803 179.068 177.300 -0.058 0.000 1.148 169 P CA 1.352 64.557 63.100 0.175 0.000 0.803 169 P CB -0.183 31.709 31.700 0.320 0.000 0.782 170 M N -1.458 118.008 119.600 -0.224 0.000 2.132 170 M HA -0.132 4.350 4.480 0.002 0.000 0.263 170 M C 2.337 178.308 176.300 -0.548 0.000 1.065 170 M CA 1.433 56.514 55.300 -0.363 0.000 1.122 170 M CB -1.833 30.510 32.600 -0.429 0.000 1.365 170 M HN -0.050 nan 8.290 nan 0.000 0.411 171 Y N 0.777 120.471 120.300 -1.010 0.000 2.097 171 Y HA -0.276 4.275 4.550 0.002 0.000 0.282 171 Y C 2.092 177.608 175.900 -0.640 0.000 1.152 171 Y CA 1.785 59.195 58.100 -1.150 0.000 1.136 171 Y CB -0.598 36.673 38.460 -1.982 0.000 0.975 171 Y HN 0.019 nan 8.280 nan 0.000 0.498 172 F N -0.065 119.612 119.950 -0.455 0.000 2.120 172 F HA -0.242 4.286 4.527 0.001 0.000 0.300 172 F C 3.060 178.650 175.800 -0.350 0.000 1.095 172 F CA 1.701 59.493 58.000 -0.346 0.000 1.249 172 F CB -1.541 37.403 39.000 -0.093 0.000 0.995 172 F HN 0.151 nan 8.300 nan 0.000 0.480 173 S N -0.245 115.388 115.700 -0.113 0.000 2.370 173 S HA -0.217 4.254 4.470 0.002 0.000 0.226 173 S C 2.390 176.860 174.600 -0.218 0.000 1.033 173 S CA 1.802 59.915 58.200 -0.145 0.000 1.011 173 S CB -0.680 62.430 63.200 -0.150 0.000 0.852 173 S HN 0.497 nan 8.310 nan 0.000 0.457 174 S N 0.672 116.169 115.700 -0.338 0.000 2.442 174 S HA 0.024 4.495 4.470 0.002 0.000 0.236 174 S C 1.511 175.918 174.600 -0.323 0.000 1.007 174 S CA 0.451 58.448 58.200 -0.338 0.000 0.965 174 S CB -0.339 62.613 63.200 -0.414 0.000 0.773 174 S HN 0.412 nan 8.310 nan 0.000 0.504 175 R N 0.915 121.193 120.500 -0.371 0.000 2.359 175 R HA 0.348 4.690 4.340 0.002 0.000 0.231 175 R C 1.526 177.742 176.300 -0.140 0.000 0.913 175 R CA 0.173 56.117 56.100 -0.260 0.000 1.075 175 R CB -1.118 29.005 30.300 -0.296 0.000 1.087 175 R HN 0.611 nan 8.270 nan 0.000 0.515 176 G N 1.479 110.201 108.800 -0.130 0.000 2.160 176 G HA2 -0.321 3.640 3.960 0.002 0.000 0.251 176 G HA3 -0.321 3.640 3.960 0.002 0.000 0.251 176 G C -0.186 174.675 174.900 -0.064 0.000 1.008 176 G CA 0.325 45.373 45.100 -0.086 0.000 0.724 176 G HN 0.313 nan 8.290 nan 0.000 0.514 177 K N -0.647 119.719 120.400 -0.057 0.000 2.318 177 K HA 0.687 5.008 4.320 0.002 0.000 0.249 177 K C 1.080 177.664 176.600 -0.026 0.000 0.942 177 K CA -1.085 55.169 56.287 -0.055 0.000 0.808 177 K CB 1.599 34.041 32.500 -0.097 0.000 1.189 177 K HN 0.298 nan 8.250 nan 0.000 0.428 178 L N 1.777 122.984 121.223 -0.027 0.000 3.678 178 L HA -0.293 4.048 4.340 0.002 0.000 0.425 178 L C 1.417 178.300 176.870 0.021 0.000 1.240 178 L CA 0.707 55.563 54.840 0.027 0.000 0.876 178 L CB -2.093 40.012 42.059 0.078 0.000 1.766 178 L HN 0.969 nan 8.230 nan 0.000 0.917 179 T N -5.266 109.277 114.554 -0.018 0.000 2.867 179 T HA -0.107 4.245 4.350 0.002 0.000 0.268 179 T C 1.507 176.169 174.700 -0.063 0.000 1.057 179 T CA 1.291 63.363 62.100 -0.046 0.000 1.136 179 T CB -0.033 68.801 68.868 -0.057 0.000 0.874 179 T HN 0.514 nan 8.240 nan 0.000 0.466 180 N N 1.163 119.830 118.700 -0.055 0.000 2.171 180 N HA -0.045 4.696 4.740 0.002 0.000 0.184 180 N C 2.051 177.501 175.510 -0.100 0.000 1.021 180 N CA 1.618 54.619 53.050 -0.080 0.000 0.854 180 N CB -0.653 37.794 38.487 -0.067 0.000 0.994 180 N HN 0.421 nan 8.380 nan 0.000 0.426 181 T N 1.662 116.181 114.554 -0.057 0.000 2.720 181 T HA -0.116 4.235 4.350 0.002 0.000 0.268 181 T C 2.059 176.710 174.700 -0.082 0.000 1.037 181 T CA 1.474 63.541 62.100 -0.054 0.000 1.144 181 T CB -0.297 68.620 68.868 0.083 0.000 0.864 181 T HN 0.337 nan 8.240 nan 0.000 0.444 182 A N 1.824 124.616 122.820 -0.047 0.000 1.902 182 A HA -0.158 4.163 4.320 0.002 0.000 0.217 182 A C 2.113 179.585 177.584 -0.187 0.000 1.181 182 A CA 1.770 53.754 52.037 -0.089 0.000 0.623 182 A CB -0.658 18.299 19.000 -0.072 0.000 0.818 182 A HN 0.351 nan 8.150 nan 0.000 0.443 183 D N -0.259 120.026 120.400 -0.192 0.000 2.123 183 D HA -0.162 4.479 4.640 0.002 0.000 0.196 183 D C 1.895 177.970 176.300 -0.375 0.000 0.992 183 D CA 1.303 55.154 54.000 -0.249 0.000 0.833 183 D CB -0.428 40.248 40.800 -0.206 0.000 0.954 183 D HN 0.458 nan 8.370 nan 0.000 0.455 184 L N 0.446 121.442 121.223 -0.380 0.000 2.017 184 L HA -0.169 4.172 4.340 0.002 0.000 0.208 184 L C 2.106 178.593 176.870 -0.638 0.000 1.073 184 L CA 1.046 55.558 54.840 -0.547 0.000 0.745 184 L CB -0.081 41.733 42.059 -0.408 0.000 0.894 184 L HN -0.039 nan 8.230 nan 0.000 0.432 185 I N -0.120 120.172 120.570 -0.463 0.000 2.286 185 I HA -0.266 3.905 4.170 0.002 0.000 0.248 185 I C 2.674 178.430 176.117 -0.602 0.000 1.115 185 I CA 1.391 62.395 61.300 -0.494 0.000 1.392 185 I CB -1.316 36.514 38.000 -0.283 0.000 1.065 185 I HN 0.361 nan 8.210 nan 0.000 0.418 186 R N 0.376 120.588 120.500 -0.481 0.000 2.096 186 R HA -0.112 4.229 4.340 0.002 0.000 0.235 186 R C 2.375 178.372 176.300 -0.506 0.000 1.127 186 R CA 1.024 56.868 56.100 -0.427 0.000 0.968 186 R CB -0.241 29.874 30.300 -0.308 0.000 0.861 186 R HN 0.342 nan 8.270 nan 0.000 0.440 187 L N 0.250 121.050 121.223 -0.704 0.000 2.046 187 L HA -0.184 4.157 4.340 0.002 0.000 0.208 187 L C 2.342 178.765 176.870 -0.746 0.000 1.077 187 L CA 1.241 55.511 54.840 -0.951 0.000 0.747 187 L CB -0.394 40.571 42.059 -1.824 0.000 0.896 187 L HN 0.173 nan 8.230 nan 0.000 0.432 188 I N -0.061 120.053 120.570 -0.760 0.000 2.179 188 I HA -0.326 3.845 4.170 0.002 0.000 0.242 188 I C 2.440 178.217 176.117 -0.566 0.000 1.088 188 I CA 1.612 62.493 61.300 -0.699 0.000 1.357 188 I CB -0.225 37.315 38.000 -0.767 0.000 1.051 188 I HN 0.175 nan 8.210 nan 0.000 0.409 189 I N 0.254 120.457 120.570 -0.611 0.000 2.226 189 I HA -0.302 3.869 4.170 0.002 0.000 0.245 189 I C 2.765 178.778 176.117 -0.173 0.000 1.100 189 I CA 1.182 62.242 61.300 -0.401 0.000 1.374 189 I CB -0.437 37.322 38.000 -0.401 0.000 1.057 189 I HN 0.195 nan 8.210 nan 0.000 0.413 190 R N 0.982 121.357 120.500 -0.208 0.000 2.117 190 R HA -0.217 4.124 4.340 0.002 0.000 0.243 190 R C 1.770 178.023 176.300 -0.079 0.000 1.143 190 R CA 2.056 58.083 56.100 -0.122 0.000 0.968 190 R CB -0.145 30.061 30.300 -0.156 0.000 0.863 190 R HN 0.345 nan 8.270 nan 0.000 0.444 191 D N 0.213 120.557 120.400 -0.094 0.000 2.091 191 D HA -0.132 4.509 4.640 0.002 0.000 0.199 191 D C 1.889 177.925 176.300 -0.441 0.000 0.980 191 D CA 1.005 54.897 54.000 -0.181 0.000 0.831 191 D CB -0.262 40.582 40.800 0.074 0.000 0.987 191 D HN 0.224 nan 8.370 nan 0.000 0.460 192 E N 1.157 121.247 120.200 -0.184 0.000 2.118 192 E HA -0.158 4.193 4.350 0.002 0.000 0.195 192 E C 2.077 178.798 176.600 0.202 0.000 0.992 192 E CA 0.937 57.377 56.400 0.067 0.000 0.804 192 E CB -0.403 29.456 29.700 0.264 0.000 0.741 192 E HN 0.235 nan 8.360 nan 0.000 0.458 193 A N 1.091 124.012 122.820 0.168 0.000 1.902 193 A HA -0.124 4.197 4.320 0.002 0.000 0.217 193 A C 2.640 180.365 177.584 0.234 0.000 1.181 193 A CA 1.491 53.658 52.037 0.217 0.000 0.623 193 A CB -0.594 18.499 19.000 0.155 0.000 0.818 193 A HN 0.148 nan 8.150 nan 0.000 0.443 194 V N -0.281 119.736 119.914 0.171 0.000 2.358 194 V HA -0.273 3.848 4.120 0.002 0.000 0.246 194 V C 2.236 178.607 176.094 0.462 0.000 1.047 194 V CA 2.138 64.602 62.300 0.274 0.000 1.035 194 V CB -1.298 30.633 31.823 0.180 0.000 0.658 194 V HN 0.738 nan 8.190 nan 0.000 0.452 195 H N 0.239 119.508 119.070 0.331 0.000 2.319 195 H HA -0.139 4.418 4.556 0.002 0.000 0.299 195 H C 2.419 177.967 175.328 0.367 0.000 1.092 195 H CA 1.069 57.332 56.048 0.357 0.000 1.302 195 H CB -0.356 29.608 29.762 0.336 0.000 1.373 195 H HN 0.508 nan 8.280 nan 0.000 0.497 196 G N 0.073 109.161 108.800 0.481 0.000 2.418 196 G HA2 -0.332 3.629 3.960 0.002 0.000 0.217 196 G HA3 -0.332 3.629 3.960 0.002 0.000 0.217 196 G C 1.548 176.651 174.900 0.337 0.000 1.158 196 G CA 0.891 46.218 45.100 0.377 0.000 0.771 196 G HN 0.470 nan 8.290 nan 0.000 0.545 197 Y N 0.031 120.491 120.300 0.266 0.000 2.145 197 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 197 Y C 2.450 178.537 175.900 0.312 0.000 1.145 197 Y CA 1.723 59.968 58.100 0.242 0.000 1.148 197 Y CB -0.458 38.125 38.460 0.204 0.000 0.981 197 Y HN 0.220 nan 8.280 nan 0.000 0.507 198 Y N 0.425 120.807 120.300 0.137 0.000 2.163 198 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 198 Y C 2.145 178.113 175.900 0.114 0.000 1.136 198 Y CA 1.883 60.025 58.100 0.070 0.000 1.147 198 Y CB -0.650 37.949 38.460 0.231 0.000 0.987 198 Y HN 0.180 nan 8.280 nan 0.000 0.509 199 I N -0.214 120.421 120.570 0.107 0.000 2.315 199 I HA -0.217 3.954 4.170 0.002 0.000 0.248 199 I C 2.631 178.736 176.117 -0.020 0.000 1.117 199 I CA 1.373 62.669 61.300 -0.007 0.000 1.404 199 I CB -0.921 37.143 38.000 0.107 0.000 1.071 199 I HN 0.336 nan 8.210 nan 0.000 0.419 200 G N 0.083 108.889 108.800 0.011 0.000 2.418 200 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 200 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 200 G C 1.642 176.524 174.900 -0.031 0.000 1.158 200 G CA 0.732 45.824 45.100 -0.013 0.000 0.771 200 G HN 0.413 nan 8.290 nan 0.000 0.545 201 Y N 1.600 121.753 120.300 -0.244 0.000 2.165 201 Y HA -0.096 4.455 4.550 0.002 0.000 0.286 201 Y C 2.680 178.458 175.900 -0.203 0.000 1.155 201 Y CA 2.101 60.038 58.100 -0.272 0.000 1.164 201 Y CB 0.049 38.264 38.460 -0.409 0.000 0.978 201 Y HN -0.015 nan 8.280 nan 0.000 0.513 202 K N -0.394 119.840 120.400 -0.277 0.000 2.097 202 K HA -0.218 4.103 4.320 0.002 0.000 0.205 202 K C 1.987 178.449 176.600 -0.230 0.000 1.050 202 K CA 1.577 57.672 56.287 -0.320 0.000 0.938 202 K CB -1.143 31.187 32.500 -0.283 0.000 0.718 202 K HN 0.513 nan 8.250 nan 0.000 0.442 203 Y N 2.622 122.772 120.300 -0.250 0.000 2.081 203 Y HA -0.304 4.247 4.550 0.002 0.000 0.280 203 Y C 2.273 178.028 175.900 -0.243 0.000 1.163 203 Y CA 1.938 59.914 58.100 -0.208 0.000 1.135 203 Y CB -0.278 38.074 38.460 -0.179 0.000 0.970 203 Y HN 0.153 nan 8.280 nan 0.000 0.498 204 Q N -0.363 119.258 119.800 -0.297 0.000 2.124 204 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 204 Q C 2.241 177.990 176.000 -0.419 0.000 0.977 204 Q CA 1.730 57.297 55.803 -0.394 0.000 0.850 204 Q CB -0.193 28.377 28.738 -0.280 0.000 0.901 204 Q HN 0.256 nan 8.270 nan 0.000 0.429 205 K N 0.936 121.043 120.400 -0.488 0.000 2.057 205 K HA -0.099 4.223 4.320 0.002 0.000 0.207 205 K C 1.619 178.040 176.600 -0.299 0.000 1.049 205 K CA 1.238 57.273 56.287 -0.420 0.000 0.931 205 K CB -0.021 32.178 32.500 -0.501 0.000 0.714 205 K HN 0.156 nan 8.250 nan 0.000 0.440 206 N N -0.260 118.260 118.700 -0.300 0.000 2.244 206 N HA -0.114 4.627 4.740 0.002 0.000 0.183 206 N C 1.444 176.792 175.510 -0.270 0.000 1.016 206 N CA 1.071 53.975 53.050 -0.244 0.000 0.866 206 N CB -0.032 38.330 38.487 -0.208 0.000 0.980 206 N HN 0.228 nan 8.380 nan 0.000 0.430 207 M N 1.147 120.518 119.600 -0.382 0.000 2.279 207 M HA -0.067 4.415 4.480 0.002 0.000 0.264 207 M C 1.569 177.734 176.300 -0.226 0.000 1.062 207 M CA 0.968 56.054 55.300 -0.356 0.000 1.099 207 M CB -0.837 31.468 32.600 -0.493 0.000 1.394 207 M HN 0.148 nan 8.290 nan 0.000 0.426 208 E N 0.413 120.488 120.200 -0.208 0.000 2.209 208 E HA -0.188 4.163 4.350 0.002 0.000 0.196 208 E C 1.771 178.304 176.600 -0.113 0.000 0.993 208 E CA 0.997 57.310 56.400 -0.145 0.000 0.819 208 E CB -0.044 29.573 29.700 -0.137 0.000 0.745 208 E HN 0.541 nan 8.360 nan 0.000 0.477 209 K N 0.459 120.787 120.400 -0.120 0.000 2.361 209 K HA 0.085 4.406 4.320 0.002 0.000 0.196 209 K C 1.215 177.766 176.600 -0.082 0.000 1.039 209 K CA 0.152 56.384 56.287 -0.091 0.000 1.001 209 K CB 0.077 32.523 32.500 -0.089 0.000 0.795 209 K HN 0.213 nan 8.250 nan 0.000 0.495 210 I N -1.399 119.114 120.570 -0.095 0.000 2.783 210 I HA 0.209 4.380 4.170 0.002 0.000 0.312 210 I C 0.462 176.542 176.117 -0.061 0.000 0.988 210 I CA -1.027 60.225 61.300 -0.079 0.000 1.182 210 I CB 1.317 39.261 38.000 -0.092 0.000 1.368 210 I HN -0.152 nan 8.210 nan 0.000 0.511 211 S N 3.434 119.106 115.700 -0.047 0.000 2.576 211 S HA 0.199 4.670 4.470 0.002 0.000 0.272 211 S C 0.954 175.537 174.600 -0.028 0.000 1.352 211 S CA -0.560 57.620 58.200 -0.033 0.000 1.021 211 S CB 0.809 63.994 63.200 -0.026 0.000 0.887 211 S HN 0.719 nan 8.310 nan 0.000 0.542 212 L N 1.897 123.109 121.223 -0.019 0.000 2.083 212 L HA 0.025 4.366 4.340 0.002 0.000 0.209 212 L C 2.886 179.755 176.870 -0.001 0.000 1.083 212 L CA 1.488 56.322 54.840 -0.009 0.000 0.752 212 L CB -1.379 40.678 42.059 -0.005 0.000 0.899 212 L HN 0.959 nan 8.230 nan 0.000 0.433 213 G N -1.035 107.763 108.800 -0.004 0.000 2.421 213 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 213 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 213 G C 1.548 176.448 174.900 0.001 0.000 1.171 213 G CA 0.511 45.612 45.100 0.001 0.000 0.775 213 G HN 0.362 nan 8.290 nan 0.000 0.543 214 Q N -0.141 119.653 119.800 -0.009 0.000 2.119 214 Q HA -0.028 4.313 4.340 0.002 0.000 0.201 214 Q C 2.757 178.756 176.000 -0.001 0.000 0.972 214 Q CA 0.638 56.433 55.803 -0.013 0.000 0.847 214 Q CB -0.051 28.668 28.738 -0.032 0.000 0.903 214 Q HN 0.426 nan 8.270 nan 0.000 0.433 215 R N 0.094 120.593 120.500 -0.003 0.000 2.083 215 R HA -0.150 4.191 4.340 0.002 0.000 0.237 215 R C 2.184 178.519 176.300 0.058 0.000 1.137 215 R CA 1.377 57.489 56.100 0.021 0.000 0.951 215 R CB -0.083 30.222 30.300 0.008 0.000 0.851 215 R HN 0.236 nan 8.270 nan 0.000 0.434 216 E N 0.746 120.971 120.200 0.042 0.000 2.072 216 E HA -0.173 4.178 4.350 0.002 0.000 0.191 216 E C 1.862 178.490 176.600 0.047 0.000 0.985 216 E CA 1.190 57.618 56.400 0.046 0.000 0.801 216 E CB 0.026 29.747 29.700 0.036 0.000 0.750 216 E HN 0.417 nan 8.360 nan 0.000 0.452 217 E N 0.372 120.598 120.200 0.042 0.000 2.077 217 E HA -0.146 4.205 4.350 0.002 0.000 0.193 217 E C 2.299 178.951 176.600 0.088 0.000 0.989 217 E CA 0.746 57.178 56.400 0.052 0.000 0.800 217 E CB -0.077 29.639 29.700 0.025 0.000 0.746 217 E HN 0.185 nan 8.360 nan 0.000 0.452 218 L N 0.838 122.113 121.223 0.085 0.000 2.072 218 L HA -0.160 4.181 4.340 0.002 0.000 0.205 218 L C 2.606 179.562 176.870 0.143 0.000 1.079 218 L CA 1.053 55.986 54.840 0.155 0.000 0.752 218 L CB -0.289 41.878 42.059 0.180 0.000 0.906 218 L HN 0.045 nan 8.230 nan 0.000 0.436 219 K N -0.053 120.360 120.400 0.022 0.000 2.032 219 K HA -0.178 4.143 4.320 0.002 0.000 0.209 219 K C 2.211 178.640 176.600 -0.284 0.000 1.048 219 K CA 1.843 57.917 56.287 -0.355 0.000 0.927 219 K CB 0.009 32.349 32.500 -0.267 0.000 0.712 219 K HN 0.130 nan 8.250 nan 0.000 0.441 220 S N 0.449 116.140 115.700 -0.014 0.000 2.368 220 S HA -0.135 4.336 4.470 0.002 0.000 0.225 220 S C 1.505 176.155 174.600 0.082 0.000 1.030 220 S CA 1.283 59.530 58.200 0.080 0.000 0.999 220 S CB -0.433 62.819 63.200 0.087 0.000 0.844 220 S HN 0.448 nan 8.310 nan 0.000 0.459 221 F N 2.697 122.627 119.950 -0.033 0.000 2.134 221 F HA -0.116 4.411 4.527 0.000 0.000 0.299 221 F C 2.279 178.058 175.800 -0.035 0.000 1.097 221 F CA 1.115 59.101 58.000 -0.023 0.000 1.264 221 F CB -0.704 38.277 39.000 -0.031 0.000 1.001 221 F HN 0.170 nan 8.300 nan 0.000 0.479 222 A N 0.182 122.916 122.820 -0.143 0.000 1.902 222 A HA -0.152 4.169 4.320 0.002 0.000 0.217 222 A C 2.060 179.550 177.584 -0.156 0.000 1.181 222 A CA 1.757 53.659 52.037 -0.224 0.000 0.623 222 A CB -1.452 17.376 19.000 -0.287 0.000 0.818 222 A HN 0.428 nan 8.150 nan 0.000 0.443 223 F N 0.712 120.559 119.950 -0.173 0.000 2.113 223 F HA -0.104 4.424 4.527 0.001 0.000 0.297 223 F C 2.094 177.766 175.800 -0.212 0.000 1.103 223 F CA 1.371 59.250 58.000 -0.202 0.000 1.248 223 F CB -0.741 38.129 39.000 -0.217 0.000 0.999 223 F HN 0.213 nan 8.300 nan 0.000 0.475 224 D N -0.080 120.313 120.400 -0.012 0.000 2.117 224 D HA -0.152 4.489 4.640 0.002 0.000 0.197 224 D C 2.325 178.539 176.300 -0.143 0.000 0.987 224 D CA 0.884 54.840 54.000 -0.075 0.000 0.829 224 D CB -0.721 40.044 40.800 -0.058 0.000 0.961 224 D HN 0.136 nan 8.370 nan 0.000 0.460 225 L N 0.503 121.551 121.223 -0.291 0.000 2.017 225 L HA -0.111 4.230 4.340 0.002 0.000 0.208 225 L C 2.069 178.829 176.870 -0.185 0.000 1.073 225 L CA 1.339 56.022 54.840 -0.262 0.000 0.745 225 L CB -0.744 41.038 42.059 -0.462 0.000 0.894 225 L HN 0.023 nan 8.230 nan 0.000 0.432 226 L N -0.953 120.094 121.223 -0.293 0.000 2.046 226 L HA -0.185 4.156 4.340 0.002 0.000 0.208 226 L C 2.339 179.049 176.870 -0.267 0.000 1.077 226 L CA 1.750 56.232 54.840 -0.597 0.000 0.747 226 L CB -0.621 40.973 42.059 -0.775 0.000 0.896 226 L HN 0.302 nan 8.230 nan 0.000 0.432 227 L N -0.699 120.442 121.223 -0.136 0.000 2.046 227 L HA -0.233 4.108 4.340 0.002 0.000 0.208 227 L C 2.600 179.517 176.870 0.078 0.000 1.077 227 L CA 1.722 56.557 54.840 -0.009 0.000 0.747 227 L CB -0.449 41.581 42.059 -0.050 0.000 0.896 227 L HN 0.454 nan 8.230 nan 0.000 0.432 228 E N 0.401 120.609 120.200 0.014 0.000 2.047 228 E HA -0.223 4.128 4.350 0.002 0.000 0.191 228 E C 2.364 179.000 176.600 0.061 0.000 0.987 228 E CA 1.053 57.473 56.400 0.033 0.000 0.799 228 E CB -0.014 29.692 29.700 0.009 0.000 0.752 228 E HN 0.443 nan 8.360 nan 0.000 0.449 229 L N 0.141 121.396 121.223 0.054 0.000 2.083 229 L HA -0.188 4.153 4.340 0.002 0.000 0.209 229 L C 2.570 179.597 176.870 0.260 0.000 1.083 229 L CA 1.263 56.183 54.840 0.133 0.000 0.752 229 L CB -0.595 41.548 42.059 0.141 0.000 0.899 229 L HN 0.288 nan 8.230 nan 0.000 0.433 230 Y N 1.258 121.621 120.300 0.106 0.000 2.145 230 Y HA -0.303 4.248 4.550 0.002 0.000 0.286 230 Y C 2.308 178.305 175.900 0.161 0.000 1.145 230 Y CA 1.846 60.066 58.100 0.200 0.000 1.148 230 Y CB -0.270 38.261 38.460 0.118 0.000 0.981 230 Y HN 0.200 nan 8.280 nan 0.000 0.507 231 D N -0.069 120.351 120.400 0.032 0.000 2.104 231 D HA -0.245 4.396 4.640 0.002 0.000 0.194 231 D C 2.023 178.283 176.300 -0.066 0.000 0.994 231 D CA 1.525 55.486 54.000 -0.065 0.000 0.830 231 D CB -0.753 40.070 40.800 0.039 0.000 0.959 231 D HN 0.524 nan 8.370 nan 0.000 0.452 232 N N 0.617 119.316 118.700 -0.001 0.000 2.149 232 N HA -0.210 4.531 4.740 0.002 0.000 0.188 232 N C 1.611 177.134 175.510 0.022 0.000 1.019 232 N CA 1.039 54.094 53.050 0.008 0.000 0.857 232 N CB 0.132 38.628 38.487 0.014 0.000 0.997 232 N HN 0.003 nan 8.380 nan 0.000 0.426 233 E N 0.845 121.060 120.200 0.024 0.000 2.150 233 E HA -0.006 4.345 4.350 0.002 0.000 0.193 233 E C 2.195 178.795 176.600 0.001 0.000 0.985 233 E CA 0.519 56.951 56.400 0.052 0.000 0.814 233 E CB -0.175 29.552 29.700 0.046 0.000 0.752 233 E HN 0.389 nan 8.360 nan 0.000 0.466 234 L N 0.073 121.203 121.223 -0.155 0.000 2.046 234 L HA -0.241 4.100 4.340 0.002 0.000 0.208 234 L C 2.543 179.381 176.870 -0.053 0.000 1.077 234 L CA 1.512 56.250 54.840 -0.170 0.000 0.747 234 L CB -0.437 41.451 42.059 -0.284 0.000 0.896 234 L HN 0.222 nan 8.230 nan 0.000 0.432 235 Q N -1.255 118.536 119.800 -0.015 0.000 2.079 235 Q HA -0.244 4.097 4.340 0.002 0.000 0.200 235 Q C 2.142 178.203 176.000 0.102 0.000 0.974 235 Q CA 1.682 57.502 55.803 0.030 0.000 0.840 235 Q CB -0.267 28.486 28.738 0.024 0.000 0.898 235 Q HN 0.402 nan 8.270 nan 0.000 0.430 236 Y N 1.427 121.724 120.300 -0.005 0.000 2.165 236 Y HA -0.261 4.291 4.550 0.003 0.000 0.286 236 Y C 2.246 178.205 175.900 0.099 0.000 1.155 236 Y CA 1.847 59.971 58.100 0.040 0.000 1.164 236 Y CB -0.543 37.931 38.460 0.022 0.000 0.978 236 Y HN 0.004 nan 8.280 nan 0.000 0.513 237 T N 0.277 114.846 114.554 0.025 0.000 2.708 237 T HA -0.175 4.176 4.350 0.002 0.000 0.266 237 T C 1.457 176.194 174.700 0.061 0.000 1.037 237 T CA 1.582 63.696 62.100 0.024 0.000 1.146 237 T CB -0.390 68.460 68.868 -0.031 0.000 0.865 237 T HN 0.353 nan 8.240 nan 0.000 0.435 238 D N 1.125 121.535 120.400 0.017 0.000 2.123 238 D HA -0.091 4.550 4.640 0.002 0.000 0.196 238 D C 2.204 178.521 176.300 0.029 0.000 0.992 238 D CA 1.121 55.129 54.000 0.014 0.000 0.833 238 D CB -0.226 40.573 40.800 -0.001 0.000 0.954 238 D HN 0.537 nan 8.370 nan 0.000 0.455 239 E N -0.087 120.143 120.200 0.049 0.000 2.152 239 E HA -0.050 4.301 4.350 0.002 0.000 0.192 239 E C 2.328 178.983 176.600 0.091 0.000 0.983 239 E CA 0.218 56.682 56.400 0.107 0.000 0.818 239 E CB 0.088 29.890 29.700 0.169 0.000 0.758 239 E HN 0.250 nan 8.360 nan 0.000 0.467 240 L N -0.569 120.620 121.223 -0.056 0.000 2.044 240 L HA -0.123 4.218 4.340 0.002 0.000 0.205 240 L C 1.440 178.082 176.870 -0.381 0.000 1.075 240 L CA 1.067 55.717 54.840 -0.318 0.000 0.747 240 L CB -0.023 41.678 42.059 -0.597 0.000 0.903 240 L HN 0.178 nan 8.230 nan 0.000 0.435 241 Y N -1.152 119.059 120.300 -0.148 0.000 2.493 241 Y HA 0.223 4.774 4.550 0.002 0.000 0.275 241 Y C 2.018 177.819 175.900 -0.165 0.000 1.183 241 Y CA 0.114 58.127 58.100 -0.144 0.000 1.258 241 Y CB -0.241 38.129 38.460 -0.150 0.000 1.108 241 Y HN 0.080 nan 8.280 nan 0.000 0.521 242 A N 0.499 123.297 122.820 -0.037 0.000 1.917 242 A HA -0.216 4.105 4.320 0.002 0.000 0.219 242 A C 1.699 179.221 177.584 -0.105 0.000 1.182 242 A CA 1.710 53.713 52.037 -0.057 0.000 0.633 242 A CB -0.310 18.667 19.000 -0.038 0.000 0.819 242 A HN 0.500 nan 8.150 nan 0.000 0.448 243 E N 0.113 120.231 120.200 -0.138 0.000 2.368 243 E HA 0.100 4.451 4.350 0.002 0.000 0.188 243 E C 0.154 176.593 176.600 -0.268 0.000 1.061 243 E CA 0.406 56.703 56.400 -0.171 0.000 0.933 243 E CB -0.152 29.457 29.700 -0.151 0.000 1.091 243 E HN 0.725 nan 8.360 nan 0.000 0.458 244 T N -2.526 111.830 114.554 -0.330 0.000 2.887 244 T HA 0.401 4.752 4.350 0.002 0.000 0.292 244 T C -2.484 171.888 174.700 -0.547 0.000 1.087 244 T CA -1.832 59.888 62.100 -0.634 0.000 1.009 244 T CB 2.087 70.429 68.868 -0.876 0.000 1.203 244 T HN -0.256 nan 8.240 nan 0.000 0.518 245 P HA 0.324 nan 4.420 nan 0.000 0.259 245 P C -0.004 177.148 177.300 -0.247 0.000 1.530 245 P CA -0.252 62.606 63.100 -0.402 0.000 1.022 245 P CB -0.072 31.456 31.700 -0.286 0.000 1.514 246 W N -0.257 120.903 121.300 -0.232 0.000 3.177 246 W HA 0.414 5.075 4.660 0.001 0.000 0.309 246 W C 1.795 177.911 176.519 -0.672 0.000 1.224 246 W CA -0.070 56.993 57.345 -0.470 0.000 1.718 246 W CB -1.262 27.841 29.460 -0.594 0.000 1.078 246 W HN 0.017 nan 8.180 nan 0.000 0.618 247 A N 0.981 123.633 122.820 -0.280 0.000 1.917 247 A HA -0.234 4.088 4.320 0.002 0.000 0.219 247 A C 1.828 179.217 177.584 -0.326 0.000 1.182 247 A CA 2.326 54.163 52.037 -0.334 0.000 0.633 247 A CB -0.639 18.264 19.000 -0.161 0.000 0.819 247 A HN 0.039 nan 8.150 nan 0.000 0.448 248 D N -0.343 119.927 120.400 -0.217 0.000 2.117 248 D HA -0.132 4.509 4.640 0.002 0.000 0.197 248 D C 1.659 177.847 176.300 -0.188 0.000 0.987 248 D CA 1.313 55.221 54.000 -0.154 0.000 0.829 248 D CB -0.378 40.374 40.800 -0.080 0.000 0.961 248 D HN 0.475 nan 8.370 nan 0.000 0.460 249 D N 0.312 120.554 120.400 -0.263 0.000 2.117 249 D HA -0.105 4.536 4.640 0.002 0.000 0.198 249 D C 2.148 178.143 176.300 -0.508 0.000 0.982 249 D CA 0.468 54.309 54.000 -0.265 0.000 0.828 249 D CB 0.272 40.975 40.800 -0.161 0.000 0.967 249 D HN -0.009 nan 8.370 nan 0.000 0.464 250 V N 1.184 120.511 119.914 -0.977 0.000 2.295 250 V HA -0.240 3.881 4.120 0.002 0.000 0.246 250 V C 2.544 178.462 176.094 -0.294 0.000 1.049 250 V CA 1.666 63.404 62.300 -0.938 0.000 1.024 250 V CB -0.406 30.706 31.823 -1.187 0.000 0.648 250 V HN 0.167 nan 8.190 nan 0.000 0.447 251 K N 0.375 120.627 120.400 -0.246 0.000 2.063 251 K HA -0.177 4.144 4.320 0.002 0.000 0.208 251 K C 2.312 178.919 176.600 0.013 0.000 1.048 251 K CA 1.613 57.851 56.287 -0.082 0.000 0.928 251 K CB -0.490 31.962 32.500 -0.080 0.000 0.713 251 K HN 0.484 nan 8.250 nan 0.000 0.442 252 A N 0.890 123.717 122.820 0.011 0.000 1.933 252 A HA -0.177 4.144 4.320 0.002 0.000 0.218 252 A C 1.989 179.678 177.584 0.176 0.000 1.175 252 A CA 1.166 53.246 52.037 0.072 0.000 0.628 252 A CB -0.662 18.378 19.000 0.066 0.000 0.814 252 A HN 0.324 nan 8.150 nan 0.000 0.444 253 F N 0.633 120.602 119.950 0.031 0.000 2.171 253 F HA -0.113 4.415 4.527 0.002 0.000 0.300 253 F C 1.903 177.824 175.800 0.202 0.000 1.090 253 F CA 1.245 59.338 58.000 0.154 0.000 1.293 253 F CB -0.351 38.799 39.000 0.249 0.000 1.013 253 F HN 0.141 nan 8.300 nan 0.000 0.486 254 L N -1.198 120.119 121.223 0.157 0.000 2.017 254 L HA -0.317 4.024 4.340 0.002 0.000 0.208 254 L C 2.657 179.596 176.870 0.115 0.000 1.073 254 L CA 1.516 56.449 54.840 0.155 0.000 0.745 254 L CB -1.196 40.992 42.059 0.216 0.000 0.894 254 L HN 0.190 nan 8.230 nan 0.000 0.432 255 C N -1.300 117.930 119.300 -0.115 0.000 2.432 255 C HA -0.232 4.229 4.460 0.002 0.000 0.277 255 C C 2.736 177.635 174.990 -0.152 0.000 1.249 255 C CA 0.495 59.192 59.018 -0.536 0.000 1.725 255 C CB -0.894 26.532 27.740 -0.523 0.000 2.028 255 C HN 0.526 nan 8.230 nan 0.000 0.477 256 Y N 2.683 122.915 120.300 -0.113 0.000 2.114 256 Y HA -0.207 4.344 4.550 0.002 0.000 0.282 256 Y C 2.372 178.200 175.900 -0.119 0.000 1.165 256 Y CA 2.053 60.114 58.100 -0.064 0.000 1.148 256 Y CB -0.601 37.852 38.460 -0.010 0.000 0.972 256 Y HN 0.364 nan 8.280 nan 0.000 0.504 257 N N 0.107 118.700 118.700 -0.178 0.000 2.354 257 N HA -0.086 4.655 4.740 0.002 0.000 0.179 257 N C 1.950 177.429 175.510 -0.051 0.000 1.021 257 N CA 0.959 53.826 53.050 -0.306 0.000 0.887 257 N CB -0.347 37.792 38.487 -0.578 0.000 0.974 257 N HN 0.503 nan 8.380 nan 0.000 0.437 258 A N 2.046 124.888 122.820 0.037 0.000 1.908 258 A HA -0.165 4.156 4.320 0.002 0.000 0.218 258 A C 2.019 179.585 177.584 -0.030 0.000 1.181 258 A CA 1.358 53.309 52.037 -0.143 0.000 0.627 258 A CB -0.443 18.342 19.000 -0.358 0.000 0.818 258 A HN 0.217 nan 8.150 nan 0.000 0.445 259 N N -0.054 118.651 118.700 0.008 0.000 2.166 259 N HA -0.126 4.615 4.740 0.002 0.000 0.186 259 N C 1.603 177.108 175.510 -0.008 0.000 1.019 259 N CA 1.556 54.625 53.050 0.032 0.000 0.856 259 N CB -0.311 38.189 38.487 0.021 0.000 0.993 259 N HN 0.593 nan 8.380 nan 0.000 0.426 260 K N 0.676 121.017 120.400 -0.098 0.000 2.057 260 K HA 0.066 4.387 4.320 0.002 0.000 0.206 260 K C 2.098 178.730 176.600 0.053 0.000 1.050 260 K CA 1.078 57.323 56.287 -0.070 0.000 0.935 260 K CB -0.121 32.268 32.500 -0.186 0.000 0.715 260 K HN 0.103 nan 8.250 nan 0.000 0.439 261 A N 1.468 124.348 122.820 0.100 0.000 1.883 261 A HA -0.181 4.140 4.320 0.002 0.000 0.217 261 A C 2.131 179.854 177.584 0.232 0.000 1.186 261 A CA 1.426 53.599 52.037 0.227 0.000 0.624 261 A CB -0.776 18.439 19.000 0.357 0.000 0.822 261 A HN 0.171 nan 8.150 nan 0.000 0.444 262 L N -1.277 120.078 121.223 0.219 0.000 2.046 262 L HA -0.229 4.112 4.340 0.002 0.000 0.208 262 L C 2.846 179.810 176.870 0.158 0.000 1.077 262 L CA 1.881 56.864 54.840 0.239 0.000 0.747 262 L CB -0.457 41.750 42.059 0.246 0.000 0.896 262 L HN 0.619 nan 8.230 nan 0.000 0.432 263 M N 0.147 119.818 119.600 0.118 0.000 2.108 263 M HA -0.282 4.199 4.480 0.002 0.000 0.261 263 M C 1.832 178.176 176.300 0.074 0.000 1.066 263 M CA 2.084 57.436 55.300 0.088 0.000 1.107 263 M CB -0.347 32.297 32.600 0.074 0.000 1.356 263 M HN 0.286 nan 8.290 nan 0.000 0.406 264 N N 0.045 118.802 118.700 0.095 0.000 2.223 264 N HA -0.135 4.606 4.740 0.002 0.000 0.185 264 N C 1.472 176.983 175.510 0.002 0.000 1.016 264 N CA 1.224 54.333 53.050 0.098 0.000 0.863 264 N CB -0.174 38.399 38.487 0.144 0.000 0.983 264 N HN 0.400 nan 8.380 nan 0.000 0.429 265 L N -0.642 120.540 121.223 -0.068 0.000 2.554 265 L HA 0.158 4.500 4.340 0.002 0.000 0.226 265 L C 1.224 177.865 176.870 -0.381 0.000 1.137 265 L CA 0.129 54.840 54.840 -0.216 0.000 0.863 265 L CB 0.022 41.878 42.059 -0.338 0.000 0.985 265 L HN 0.254 nan 8.230 nan 0.000 0.451 266 G N -1.356 107.293 108.800 -0.252 0.000 2.131 266 G HA2 -0.278 3.683 3.960 0.002 0.000 0.223 266 G HA3 -0.278 3.683 3.960 0.002 0.000 0.223 266 G C -0.188 174.564 174.900 -0.248 0.000 0.990 266 G CA -0.442 44.512 45.100 -0.242 0.000 0.671 266 G HN 0.181 nan 8.290 nan 0.000 0.521 267 Y N 0.673 120.999 120.300 0.043 0.000 2.453 267 Y HA 0.645 5.196 4.550 0.002 0.000 0.326 267 Y C 0.852 176.818 175.900 0.111 0.000 1.186 267 Y CA -1.638 56.494 58.100 0.054 0.000 1.200 267 Y CB 0.667 39.083 38.460 -0.074 0.000 1.247 267 Y HN 0.043 nan 8.280 nan 0.000 0.482 268 E N 3.077 123.489 120.200 0.354 0.000 2.404 268 E HA 0.143 4.494 4.350 0.002 0.000 0.261 268 E C -2.351 174.383 176.600 0.223 0.000 1.074 268 E CA -1.740 54.798 56.400 0.229 0.000 0.917 268 E CB -0.061 29.744 29.700 0.176 0.000 0.965 268 E HN 0.313 nan 8.360 nan 0.000 0.433 269 P HA -0.022 nan 4.420 nan 0.000 0.268 269 P C 0.468 177.761 177.300 -0.010 0.000 1.205 269 P CA -0.038 63.112 63.100 0.083 0.000 0.771 269 P CB 0.783 32.519 31.700 0.060 0.000 0.858 270 L N 2.441 123.611 121.223 -0.089 0.000 2.253 270 L HA 0.268 4.609 4.340 0.002 0.000 0.205 270 L C 0.673 177.232 176.870 -0.519 0.000 1.078 270 L CA 1.034 55.624 54.840 -0.416 0.000 0.805 270 L CB -0.307 41.365 42.059 -0.645 0.000 0.963 270 L HN 0.175 nan 8.230 nan 0.000 0.459 271 F N 1.828 121.691 119.950 -0.145 0.000 2.410 271 F HA 0.416 4.944 4.527 0.001 0.000 0.349 271 F C -1.716 174.046 175.800 -0.063 0.000 1.117 271 F CA -2.432 55.489 58.000 -0.131 0.000 1.104 271 F CB 0.177 39.087 39.000 -0.149 0.000 1.122 271 F HN -0.033 nan 8.300 nan 0.000 0.483 272 P HA 0.115 nan 4.420 nan 0.000 0.274 272 P C 0.170 177.530 177.300 0.100 0.000 1.246 272 P CA -0.197 62.942 63.100 0.066 0.000 0.795 272 P CB 1.016 32.736 31.700 0.032 0.000 1.006 273 A N 1.659 124.528 122.820 0.082 0.000 1.986 273 A HA -0.237 4.084 4.320 0.002 0.000 0.220 273 A C 2.012 179.648 177.584 0.086 0.000 1.171 273 A CA 2.009 54.101 52.037 0.091 0.000 0.640 273 A CB -1.323 17.722 19.000 0.075 0.000 0.811 273 A HN 0.759 nan 8.150 nan 0.000 0.451 274 E N -0.625 119.618 120.200 0.071 0.000 2.209 274 E HA -0.204 4.147 4.350 0.002 0.000 0.196 274 E C 1.759 178.404 176.600 0.075 0.000 0.993 274 E CA 1.571 58.010 56.400 0.063 0.000 0.819 274 E CB -0.320 29.410 29.700 0.050 0.000 0.745 274 E HN 0.700 nan 8.360 nan 0.000 0.477 275 M N -0.069 119.589 119.600 0.097 0.000 2.492 275 M HA 0.204 4.685 4.480 0.002 0.000 0.255 275 M C 1.640 177.992 176.300 0.088 0.000 1.139 275 M CA 0.709 56.071 55.300 0.103 0.000 1.096 275 M CB 0.750 33.446 32.600 0.161 0.000 1.360 275 M HN 0.194 nan 8.290 nan 0.000 0.480 276 A N -0.109 122.779 122.820 0.114 0.000 2.535 276 A HA 0.196 4.517 4.320 0.002 0.000 0.273 276 A C 0.108 177.788 177.584 0.159 0.000 1.267 276 A CA -0.164 51.964 52.037 0.151 0.000 0.940 276 A CB -0.169 18.950 19.000 0.198 0.000 1.101 276 A HN 0.196 nan 8.150 nan 0.000 0.521 277 E N 0.770 121.031 120.200 0.103 0.000 2.166 277 E HA 0.362 4.713 4.350 0.002 0.000 0.279 277 E C -0.769 175.859 176.600 0.046 0.000 1.095 277 E CA 0.291 56.733 56.400 0.070 0.000 0.888 277 E CB 0.411 30.145 29.700 0.058 0.000 1.041 277 E HN 0.120 nan 8.360 nan 0.000 0.414 278 V N 6.103 126.012 119.914 -0.009 0.000 2.427 278 V HA 0.185 4.306 4.120 0.002 0.000 0.286 278 V C 0.640 176.720 176.094 -0.024 0.000 1.034 278 V CA -1.034 61.253 62.300 -0.022 0.000 0.893 278 V CB 1.449 33.179 31.823 -0.155 0.000 0.982 278 V HN 0.760 nan 8.190 nan 0.000 0.452 279 N N 5.896 124.604 118.700 0.014 0.000 2.294 279 N HA -0.024 4.717 4.740 0.002 0.000 0.263 279 N C -1.664 173.823 175.510 -0.038 0.000 1.281 279 N CA -0.863 52.190 53.050 0.005 0.000 0.846 279 N CB 1.392 39.903 38.487 0.039 0.000 1.061 279 N HN 0.338 nan 8.380 nan 0.000 0.478 280 P HA -0.145 nan 4.420 nan 0.000 0.218 280 P C 0.700 177.959 177.300 -0.068 0.000 1.146 280 P CA 1.202 64.276 63.100 -0.044 0.000 0.813 280 P CB 0.125 31.809 31.700 -0.026 0.000 0.778 281 A N -0.743 122.028 122.820 -0.081 0.000 1.929 281 A HA -0.136 4.185 4.320 0.002 0.000 0.216 281 A C 2.056 179.531 177.584 -0.181 0.000 1.176 281 A CA 1.140 53.103 52.037 -0.123 0.000 0.628 281 A CB -1.223 17.699 19.000 -0.130 0.000 0.816 281 A HN 0.030 nan 8.150 nan 0.000 0.444 282 I N 0.125 120.575 120.570 -0.201 0.000 2.202 282 I HA -0.211 3.960 4.170 0.002 0.000 0.242 282 I C 2.477 178.472 176.117 -0.204 0.000 1.091 282 I CA 1.166 62.285 61.300 -0.302 0.000 1.368 282 I CB -1.447 36.336 38.000 -0.362 0.000 1.058 282 I HN 0.289 nan 8.210 nan 0.000 0.410 283 L N 0.740 121.886 121.223 -0.128 0.000 2.042 283 L HA -0.205 4.136 4.340 0.002 0.000 0.210 283 L C 2.822 179.662 176.870 -0.050 0.000 1.076 283 L CA 1.495 56.298 54.840 -0.062 0.000 0.749 283 L CB -0.741 41.283 42.059 -0.059 0.000 0.893 283 L HN 0.204 nan 8.230 nan 0.000 0.432 284 A N -0.037 122.738 122.820 -0.075 0.000 1.902 284 A HA -0.137 4.184 4.320 0.002 0.000 0.217 284 A C 2.513 180.043 177.584 -0.091 0.000 1.181 284 A CA 1.636 53.630 52.037 -0.072 0.000 0.623 284 A CB -0.638 18.316 19.000 -0.076 0.000 0.818 284 A HN 0.406 nan 8.150 nan 0.000 0.443 285 A N -0.911 121.830 122.820 -0.131 0.000 1.969 285 A HA 0.018 4.339 4.320 0.002 0.000 0.218 285 A C 2.018 179.530 177.584 -0.120 0.000 1.169 285 A CA 1.565 53.511 52.037 -0.152 0.000 0.635 285 A CB -0.460 18.405 19.000 -0.225 0.000 0.810 285 A HN 0.461 nan 8.150 nan 0.000 0.445 286 L N -0.223 120.951 121.223 -0.082 0.000 2.141 286 L HA 0.017 4.358 4.340 0.002 0.000 0.209 286 L C 1.367 178.222 176.870 -0.025 0.000 1.094 286 L CA 1.141 55.971 54.840 -0.018 0.000 0.763 286 L CB -0.441 41.672 42.059 0.089 0.000 0.908 286 L HN 0.259 nan 8.230 nan 0.000 0.437 287 S N 0.000 115.681 115.700 -0.032 0.000 2.498 287 S HA 0.000 4.471 4.470 0.002 0.000 0.327 287 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 287 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517