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 2de0_1_X DATA FIRST_RESID 108 DATA SEQUENCE LGKDHEILRR RIENGAKELW FFLQSELKKL KNLEGNELQR HADEFLLDLG DATA SEQUENCE HHERSIMTDL YYLSQTDGAG DWREKEAKDL TELVQRRITY LQNPKDcSKA DATA SEQUENCE KKLVcNINKG cGYGcQLHHV VYcFMIAYGT QRTLILESQN WRYATGGWET DATA SEQUENCE VFRPVSETcT DRSGISTGHW SGEVKDKNVQ VVELPIVDSL HPRPPYLPLA DATA SEQUENCE VPEDLADRLV RVHGDPAVWW VSQFVKYLIR PQPWLEKEIE EATKKLGFKH DATA SEQUENCE PVIGVHVRRT XXXXXEAAFH PIEEYMVHVE EHFQLLARRM QVDKKRVYLA DATA SEQUENCE TDDPSLLKEA KTKYPNYEFI SDNSISWSAG LHNRYTENSL RGVILDIHFL DATA SEQUENCE SQADFLVcTF SSQVcRVAYE IMQTLHPDAS ANFHSLDDIY YFGGQNAHNQ DATA SEQUENCE IAIYAHQPRT ADEIPMEPGD IIGVAGNHWD GYSKGVNRKL GRTGLYPSYK DATA SEQUENCE VREKIETVKY PTYPE 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 108 L HA 0.000 nan 4.340 nan 0.000 0.249 108 L C 0.000 176.844 176.870 -0.043 0.000 1.165 108 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 108 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 109 G N 1.245 110.015 108.800 -0.050 0.000 2.467 109 G HA2 0.224 4.185 3.960 0.001 0.000 0.257 109 G HA3 0.224 4.185 3.960 0.001 0.000 0.257 109 G C 0.414 175.348 174.900 0.055 0.000 1.227 109 G CA -0.171 44.934 45.100 0.008 0.000 0.835 109 G HN 0.805 nan 8.290 nan 0.000 0.556 110 K N 0.420 120.839 120.400 0.033 0.000 1.985 110 K HA -0.118 4.202 4.320 0.001 0.000 0.210 110 K C 1.834 178.458 176.600 0.041 0.000 1.047 110 K CA 1.827 58.131 56.287 0.029 0.000 0.932 110 K CB -0.036 32.471 32.500 0.011 0.000 0.716 110 K HN 0.470 nan 8.250 nan 0.000 0.439 111 D N -0.410 120.011 120.400 0.035 0.000 2.221 111 D HA -0.207 4.433 4.640 0.001 0.000 0.204 111 D C 1.777 178.107 176.300 0.050 0.000 0.982 111 D CA 0.958 54.972 54.000 0.025 0.000 0.857 111 D CB -0.351 40.453 40.800 0.007 0.000 0.934 111 D HN 0.392 nan 8.370 nan 0.000 0.475 112 H N 1.203 120.266 119.070 -0.012 0.000 2.293 112 H HA -0.079 4.478 4.556 0.001 0.000 0.300 112 H C 1.540 176.865 175.328 -0.004 0.000 1.082 112 H CA 1.313 57.356 56.048 -0.009 0.000 1.308 112 H CB 0.495 30.246 29.762 -0.018 0.000 1.375 112 H HN 0.062 nan 8.280 nan 0.000 0.495 113 E N 0.686 120.938 120.200 0.086 0.000 2.106 113 E HA -0.101 4.249 4.350 0.001 0.000 0.192 113 E C 2.652 179.241 176.600 -0.018 0.000 0.984 113 E CA 0.538 56.955 56.400 0.028 0.000 0.806 113 E CB -0.119 29.625 29.700 0.073 0.000 0.750 113 E HN 0.572 nan 8.360 nan 0.000 0.458 114 I N 1.125 121.691 120.570 -0.007 0.000 2.099 114 I HA -0.318 3.852 4.170 0.001 0.000 0.239 114 I C 2.584 178.684 176.117 -0.028 0.000 1.066 114 I CA 1.146 62.438 61.300 -0.013 0.000 1.324 114 I CB -0.430 37.565 38.000 -0.009 0.000 1.037 114 I HN 0.045 nan 8.210 nan 0.000 0.401 115 L N 0.205 121.403 121.223 -0.042 0.000 2.013 115 L HA -0.278 4.062 4.340 0.001 0.000 0.212 115 L C 2.823 179.645 176.870 -0.080 0.000 1.073 115 L CA 1.592 56.406 54.840 -0.043 0.000 0.753 115 L CB -0.701 41.337 42.059 -0.035 0.000 0.890 115 L HN 0.266 nan 8.230 nan 0.000 0.432 116 R N 0.432 120.835 120.500 -0.161 0.000 2.096 116 R HA -0.198 4.143 4.340 0.001 0.000 0.240 116 R C 2.459 178.721 176.300 -0.063 0.000 1.139 116 R CA 1.759 57.769 56.100 -0.150 0.000 0.952 116 R CB -0.116 30.055 30.300 -0.216 0.000 0.854 116 R HN 0.320 nan 8.270 nan 0.000 0.436 117 R N -0.387 120.089 120.500 -0.040 0.000 2.090 117 R HA -0.052 4.288 4.340 0.001 0.000 0.228 117 R C 2.523 178.823 176.300 -0.000 0.000 1.110 117 R CA 1.164 57.257 56.100 -0.012 0.000 0.973 117 R CB -0.326 29.973 30.300 -0.001 0.000 0.869 117 R HN 0.225 nan 8.270 nan 0.000 0.440 118 R N 0.995 121.494 120.500 -0.001 0.000 2.120 118 R HA -0.096 4.245 4.340 0.001 0.000 0.234 118 R C 1.990 178.301 176.300 0.018 0.000 1.123 118 R CA 1.159 57.266 56.100 0.012 0.000 0.975 118 R CB -0.142 30.166 30.300 0.014 0.000 0.866 118 R HN 0.147 nan 8.270 nan 0.000 0.446 119 I N 0.670 121.244 120.570 0.007 0.000 2.142 119 I HA -0.274 3.896 4.170 0.001 0.000 0.240 119 I C 2.522 178.648 176.117 0.014 0.000 1.078 119 I CA 1.593 62.900 61.300 0.011 0.000 1.343 119 I CB -0.316 37.679 38.000 -0.007 0.000 1.046 119 I HN 0.284 nan 8.210 nan 0.000 0.405 120 E N 0.735 120.935 120.200 0.000 0.000 2.085 120 E HA -0.297 4.054 4.350 0.001 0.000 0.194 120 E C 2.041 178.650 176.600 0.015 0.000 0.994 120 E CA 1.542 57.941 56.400 -0.002 0.000 0.801 120 E CB -0.167 29.529 29.700 -0.007 0.000 0.743 120 E HN 0.462 nan 8.360 nan 0.000 0.453 121 N N -0.512 118.206 118.700 0.031 0.000 2.300 121 N HA -0.085 4.656 4.740 0.001 0.000 0.179 121 N C 1.972 177.533 175.510 0.085 0.000 1.016 121 N CA 0.885 53.968 53.050 0.054 0.000 0.876 121 N CB -0.048 38.474 38.487 0.059 0.000 0.979 121 N HN 0.201 nan 8.380 nan 0.000 0.432 122 G N 0.556 109.407 108.800 0.085 0.000 2.442 122 G HA2 -0.199 3.762 3.960 0.001 0.000 0.219 122 G HA3 -0.199 3.762 3.960 0.001 0.000 0.219 122 G C 1.517 176.558 174.900 0.235 0.000 1.141 122 G CA 0.962 46.156 45.100 0.156 0.000 0.763 122 G HN 0.441 nan 8.290 nan 0.000 0.554 123 A N 0.079 122.963 122.820 0.107 0.000 2.016 123 A HA 0.180 4.501 4.320 0.001 0.000 0.217 123 A C 2.251 179.851 177.584 0.028 0.000 1.162 123 A CA 1.595 53.663 52.037 0.052 0.000 0.662 123 A CB -0.191 18.802 19.000 -0.012 0.000 0.812 123 A HN 0.348 nan 8.150 nan 0.000 0.450 124 K N -0.326 120.073 120.400 -0.003 0.000 2.001 124 K HA -0.104 4.217 4.320 0.001 0.000 0.208 124 K C 1.954 178.460 176.600 -0.158 0.000 1.048 124 K CA 1.259 57.458 56.287 -0.147 0.000 0.932 124 K CB -0.116 32.294 32.500 -0.150 0.000 0.715 124 K HN 0.360 nan 8.250 nan 0.000 0.437 125 E N 1.147 121.411 120.200 0.108 0.000 2.038 125 E HA -0.232 4.119 4.350 0.001 0.000 0.195 125 E C 2.078 178.851 176.600 0.289 0.000 1.000 125 E CA 0.906 57.493 56.400 0.312 0.000 0.803 125 E CB -0.514 29.393 29.700 0.346 0.000 0.750 125 E HN 0.125 nan 8.360 nan 0.000 0.448 126 L N 0.944 122.230 121.223 0.105 0.000 2.010 126 L HA -0.216 4.125 4.340 0.001 0.000 0.219 126 L C 2.254 179.231 176.870 0.177 0.000 1.077 126 L CA 2.111 56.855 54.840 -0.160 0.000 0.773 126 L CB -0.677 41.178 42.059 -0.340 0.000 0.892 126 L HN 0.385 nan 8.230 nan 0.000 0.436 127 W N -0.935 120.314 121.300 -0.086 0.000 2.402 127 W HA -0.250 4.411 4.660 0.001 0.000 0.286 127 W C 2.106 178.634 176.519 0.016 0.000 1.221 127 W CA 1.044 58.336 57.345 -0.089 0.000 1.257 127 W CB -0.229 29.110 29.460 -0.202 0.000 1.120 127 W HN 0.216 nan 8.180 nan 0.000 0.551 128 F N -0.337 119.644 119.950 0.051 0.000 2.084 128 F HA -0.231 4.297 4.527 0.001 0.000 0.296 128 F C 2.395 178.184 175.800 -0.019 0.000 1.111 128 F CA 1.204 59.154 58.000 -0.084 0.000 1.224 128 F CB -1.171 37.851 39.000 0.036 0.000 0.991 128 F HN -0.216 nan 8.300 nan 0.000 0.471 129 F N 1.088 121.137 119.950 0.165 0.000 2.161 129 F HA -0.217 4.311 4.527 0.001 0.000 0.300 129 F C 1.936 177.779 175.800 0.071 0.000 1.089 129 F CA 1.289 59.353 58.000 0.106 0.000 1.282 129 F CB -0.675 38.415 39.000 0.150 0.000 1.010 129 F HN -0.147 nan 8.300 nan 0.000 0.485 130 L N 0.139 121.414 121.223 0.085 0.000 1.943 130 L HA -0.306 4.035 4.340 0.001 0.000 0.215 130 L C 2.753 179.543 176.870 -0.133 0.000 1.074 130 L CA 2.164 57.037 54.840 0.054 0.000 0.759 130 L CB -1.079 41.108 42.059 0.214 0.000 0.888 130 L HN 0.230 nan 8.230 nan 0.000 0.433 131 Q N -0.972 118.625 119.800 -0.339 0.000 2.234 131 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 131 Q C 2.172 178.029 176.000 -0.238 0.000 0.980 131 Q CA 1.718 57.298 55.803 -0.372 0.000 0.869 131 Q CB -0.439 27.921 28.738 -0.630 0.000 0.912 131 Q HN 0.457 nan 8.270 nan 0.000 0.436 132 S N 1.318 116.891 115.700 -0.211 0.000 2.336 132 S HA -0.152 4.319 4.470 0.001 0.000 0.214 132 S C 1.867 176.313 174.600 -0.257 0.000 1.032 132 S CA 0.995 59.086 58.200 -0.182 0.000 1.001 132 S CB -0.097 63.038 63.200 -0.109 0.000 0.953 132 S HN 0.343 nan 8.310 nan 0.000 0.430 133 E N 0.693 120.622 120.200 -0.451 0.000 2.265 133 E HA -0.061 4.289 4.350 0.001 0.000 0.196 133 E C 1.948 178.257 176.600 -0.484 0.000 0.996 133 E CA 0.412 56.425 56.400 -0.645 0.000 0.832 133 E CB -0.345 28.485 29.700 -1.450 0.000 0.756 133 E HN 0.372 nan 8.360 nan 0.000 0.491 134 L N 1.183 122.226 121.223 -0.300 0.000 2.156 134 L HA -0.062 4.279 4.340 0.001 0.000 0.208 134 L C 2.166 178.999 176.870 -0.061 0.000 1.095 134 L CA 1.469 56.263 54.840 -0.076 0.000 0.770 134 L CB -0.336 41.736 42.059 0.020 0.000 0.914 134 L HN -0.059 nan 8.230 nan 0.000 0.439 135 K N -0.815 119.523 120.400 -0.104 0.000 2.228 135 K HA -0.119 4.202 4.320 0.001 0.000 0.202 135 K C 2.004 178.553 176.600 -0.086 0.000 1.051 135 K CA 0.677 56.917 56.287 -0.079 0.000 0.960 135 K CB 0.228 32.675 32.500 -0.088 0.000 0.743 135 K HN 0.250 nan 8.250 nan 0.000 0.458 136 K N 0.684 121.011 120.400 -0.121 0.000 2.002 136 K HA -0.108 4.213 4.320 0.001 0.000 0.209 136 K C 2.075 178.601 176.600 -0.122 0.000 1.048 136 K CA 1.193 57.381 56.287 -0.164 0.000 0.930 136 K CB -0.155 32.179 32.500 -0.275 0.000 0.714 136 K HN 0.089 nan 8.250 nan 0.000 0.438 137 L N 1.451 122.675 121.223 0.001 0.000 2.129 137 L HA -0.241 4.099 4.340 0.001 0.000 0.212 137 L C 2.202 179.094 176.870 0.036 0.000 1.087 137 L CA 1.295 56.189 54.840 0.091 0.000 0.757 137 L CB -0.356 41.797 42.059 0.156 0.000 0.896 137 L HN 0.180 nan 8.230 nan 0.000 0.434 138 K N 0.090 120.495 120.400 0.008 0.000 2.209 138 K HA -0.092 4.229 4.320 0.001 0.000 0.204 138 K C 0.409 177.005 176.600 -0.008 0.000 1.048 138 K CA 0.857 57.147 56.287 0.005 0.000 0.940 138 K CB -0.227 32.271 32.500 -0.003 0.000 0.729 138 K HN 0.440 nan 8.250 nan 0.000 0.451 139 N N 1.149 119.831 118.700 -0.030 0.000 2.920 139 N HA 0.195 4.936 4.740 0.001 0.000 0.310 139 N C -0.576 174.908 175.510 -0.043 0.000 1.384 139 N CA 0.151 53.178 53.050 -0.037 0.000 1.083 139 N CB 0.488 38.943 38.487 -0.054 0.000 1.389 139 N HN 0.041 nan 8.380 nan 0.000 0.521 140 L N -0.229 120.982 121.223 -0.020 0.000 2.376 140 L HA 0.453 4.793 4.340 0.001 0.000 0.258 140 L C -0.433 176.441 176.870 0.007 0.000 1.013 140 L CA -0.713 54.119 54.840 -0.014 0.000 0.822 140 L CB 2.558 44.609 42.059 -0.013 0.000 1.388 140 L HN -0.103 nan 8.230 nan 0.000 0.413 141 E N 0.902 121.107 120.200 0.008 0.000 2.216 141 E HA 0.373 4.724 4.350 0.001 0.000 0.260 141 E C 0.309 176.921 176.600 0.019 0.000 0.880 141 E CA 0.096 56.503 56.400 0.012 0.000 0.765 141 E CB 1.948 31.650 29.700 0.004 0.000 1.174 141 E HN 0.740 nan 8.360 nan 0.000 0.417 142 G N 4.827 113.641 108.800 0.024 0.000 2.638 142 G HA2 -0.501 3.460 3.960 0.001 0.000 0.458 142 G HA3 -0.501 3.460 3.960 0.001 0.000 0.458 142 G C 1.255 176.172 174.900 0.030 0.000 1.250 142 G CA 1.058 46.174 45.100 0.026 0.000 0.928 142 G HN 0.645 nan 8.290 nan 0.000 0.584 143 N N 0.201 118.916 118.700 0.025 0.000 1.970 143 N HA -0.243 4.498 4.740 0.001 0.000 0.150 143 N C 2.057 177.588 175.510 0.035 0.000 0.677 143 N CA 2.576 55.642 53.050 0.026 0.000 0.844 143 N CB -0.676 37.823 38.487 0.019 0.000 0.892 143 N HN 0.710 nan 8.380 nan 0.000 1.171 144 E N -0.199 120.019 120.200 0.030 0.000 2.070 144 E HA -0.209 4.142 4.350 0.001 0.000 0.197 144 E C 2.009 178.648 176.600 0.065 0.000 1.004 144 E CA 1.258 57.678 56.400 0.035 0.000 0.805 144 E CB -0.361 29.345 29.700 0.010 0.000 0.744 144 E HN 0.397 nan 8.360 nan 0.000 0.451 145 L N 1.513 122.774 121.223 0.064 0.000 2.127 145 L HA -0.214 4.127 4.340 0.001 0.000 0.211 145 L C 2.074 179.013 176.870 0.114 0.000 1.089 145 L CA 1.632 56.532 54.840 0.100 0.000 0.757 145 L CB -0.413 41.689 42.059 0.072 0.000 0.899 145 L HN 0.000 nan 8.230 nan 0.000 0.434 146 Q N 0.110 119.957 119.800 0.080 0.000 1.993 146 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 146 Q C 2.527 178.574 176.000 0.078 0.000 0.984 146 Q CA 1.996 57.840 55.803 0.068 0.000 0.837 146 Q CB -0.543 28.224 28.738 0.049 0.000 0.902 146 Q HN 0.495 nan 8.270 nan 0.000 0.423 147 R N -0.397 120.153 120.500 0.084 0.000 2.105 147 R HA -0.184 4.157 4.340 0.001 0.000 0.239 147 R C 2.235 178.608 176.300 0.121 0.000 1.135 147 R CA 1.663 57.816 56.100 0.088 0.000 0.967 147 R CB -0.253 30.095 30.300 0.079 0.000 0.861 147 R HN 0.393 nan 8.270 nan 0.000 0.442 148 H N -0.711 118.389 119.070 0.049 0.000 2.372 148 H HA 0.139 4.695 4.556 0.001 0.000 0.301 148 H C 1.633 177.029 175.328 0.113 0.000 1.065 148 H CA 1.587 57.665 56.048 0.050 0.000 1.364 148 H CB -0.130 29.635 29.762 0.004 0.000 1.406 148 H HN 0.225 nan 8.280 nan 0.000 0.521 149 A N 0.420 123.239 122.820 -0.001 0.000 1.972 149 A HA -0.143 4.177 4.320 0.001 0.000 0.219 149 A C 1.805 179.413 177.584 0.039 0.000 1.169 149 A CA 1.775 53.827 52.037 0.024 0.000 0.635 149 A CB -0.242 18.799 19.000 0.067 0.000 0.810 149 A HN 0.574 nan 8.150 nan 0.000 0.446 150 D N -0.418 120.008 120.400 0.043 0.000 2.183 150 D HA -0.057 4.584 4.640 0.001 0.000 0.205 150 D C 1.801 178.142 176.300 0.069 0.000 0.962 150 D CA 1.059 55.085 54.000 0.044 0.000 0.849 150 D CB -0.382 40.445 40.800 0.044 0.000 0.978 150 D HN 0.625 nan 8.370 nan 0.000 0.488 151 E N 0.052 120.302 120.200 0.084 0.000 2.106 151 E HA -0.139 4.211 4.350 0.001 0.000 0.192 151 E C 1.797 178.514 176.600 0.194 0.000 0.984 151 E CA 0.348 56.821 56.400 0.121 0.000 0.806 151 E CB -0.105 29.665 29.700 0.117 0.000 0.750 151 E HN 0.118 nan 8.360 nan 0.000 0.458 152 F N 1.703 121.598 119.950 -0.093 0.000 2.069 152 F HA -0.188 4.339 4.527 0.001 0.000 0.298 152 F C 1.878 177.689 175.800 0.018 0.000 1.113 152 F CA 1.345 59.282 58.000 -0.104 0.000 1.214 152 F CB -0.701 38.096 39.000 -0.338 0.000 0.978 152 F HN -0.057 nan 8.300 nan 0.000 0.474 153 L N -0.544 120.666 121.223 -0.022 0.000 1.989 153 L HA -0.288 4.053 4.340 0.001 0.000 0.211 153 L C 2.713 179.597 176.870 0.024 0.000 1.071 153 L CA 0.909 55.688 54.840 -0.101 0.000 0.749 153 L CB -0.916 41.092 42.059 -0.087 0.000 0.890 153 L HN 0.173 nan 8.230 nan 0.000 0.431 154 L N -0.126 121.151 121.223 0.089 0.000 1.997 154 L HA -0.326 4.015 4.340 0.001 0.000 0.216 154 L C 2.333 179.354 176.870 0.252 0.000 1.074 154 L CA 2.141 57.071 54.840 0.151 0.000 0.763 154 L CB -1.022 41.131 42.059 0.157 0.000 0.890 154 L HN 0.410 nan 8.230 nan 0.000 0.434 155 D N -0.632 119.937 120.400 0.281 0.000 2.123 155 D HA -0.119 4.521 4.640 0.001 0.000 0.200 155 D C 2.377 178.883 176.300 0.344 0.000 0.976 155 D CA 0.729 54.930 54.000 0.335 0.000 0.831 155 D CB -0.170 40.889 40.800 0.433 0.000 0.974 155 D HN 0.272 nan 8.370 nan 0.000 0.469 156 L N 0.842 122.261 121.223 0.327 0.000 2.079 156 L HA -0.106 4.235 4.340 0.001 0.000 0.210 156 L C 2.576 179.522 176.870 0.126 0.000 1.081 156 L CA 1.463 56.431 54.840 0.213 0.000 0.752 156 L CB -0.881 41.173 42.059 -0.009 0.000 0.896 156 L HN 0.070 nan 8.230 nan 0.000 0.433 157 G N -0.593 108.244 108.800 0.062 0.000 2.586 157 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 157 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 157 G C 1.201 176.071 174.900 -0.050 0.000 1.216 157 G CA 1.293 46.363 45.100 -0.049 0.000 0.786 157 G HN 0.436 nan 8.290 nan 0.000 0.583 158 H N -1.342 117.751 119.070 0.040 0.000 2.422 158 H HA -0.049 4.507 4.556 0.001 0.000 0.298 158 H C 2.178 177.532 175.328 0.045 0.000 1.098 158 H CA 1.627 57.688 56.048 0.021 0.000 1.315 158 H CB -0.243 29.522 29.762 0.006 0.000 1.382 158 H HN 0.666 nan 8.280 nan 0.000 0.523 159 H N 0.146 119.274 119.070 0.097 0.000 2.307 159 H HA -0.127 4.430 4.556 0.001 0.000 0.303 159 H C 2.300 177.644 175.328 0.027 0.000 1.073 159 H CA 1.469 57.543 56.048 0.044 0.000 1.338 159 H CB 0.353 30.136 29.762 0.036 0.000 1.389 159 H HN 0.537 nan 8.280 nan 0.000 0.503 160 E N 0.649 120.977 120.200 0.213 0.000 2.110 160 E HA -0.191 4.159 4.350 0.001 0.000 0.193 160 E C 2.214 178.837 176.600 0.040 0.000 0.988 160 E CA 1.226 57.687 56.400 0.103 0.000 0.804 160 E CB -0.270 29.449 29.700 0.031 0.000 0.745 160 E HN 0.358 nan 8.360 nan 0.000 0.458 161 R N 0.487 120.989 120.500 0.003 0.000 2.127 161 R HA -0.121 4.219 4.340 0.001 0.000 0.238 161 R C 2.595 178.876 176.300 -0.031 0.000 1.134 161 R CA 1.596 57.666 56.100 -0.051 0.000 0.975 161 R CB -0.373 29.868 30.300 -0.098 0.000 0.865 161 R HN 0.481 nan 8.270 nan 0.000 0.447 162 S N 0.396 116.101 115.700 0.008 0.000 2.387 162 S HA -0.063 4.408 4.470 0.001 0.000 0.226 162 S C 2.000 176.609 174.600 0.015 0.000 1.026 162 S CA 0.686 58.885 58.200 -0.002 0.000 0.972 162 S CB -0.260 62.916 63.200 -0.041 0.000 0.814 162 S HN 0.230 nan 8.310 nan 0.000 0.477 163 I N 1.269 121.867 120.570 0.047 0.000 2.163 163 I HA -0.175 3.996 4.170 0.001 0.000 0.243 163 I C 2.652 178.779 176.117 0.016 0.000 1.085 163 I CA 1.333 62.661 61.300 0.048 0.000 1.347 163 I CB -0.520 37.526 38.000 0.076 0.000 1.044 163 I HN 0.306 nan 8.210 nan 0.000 0.408 164 M N 0.326 119.923 119.600 -0.006 0.000 2.117 164 M HA -0.147 4.334 4.480 0.001 0.000 0.262 164 M C 2.423 178.697 176.300 -0.044 0.000 1.065 164 M CA 1.904 57.188 55.300 -0.027 0.000 1.114 164 M CB -1.845 30.718 32.600 -0.062 0.000 1.361 164 M HN 0.231 nan 8.290 nan 0.000 0.408 165 T N 0.432 114.937 114.554 -0.081 0.000 2.833 165 T HA -0.123 4.227 4.350 0.001 0.000 0.269 165 T C 1.397 176.019 174.700 -0.131 0.000 1.054 165 T CA 1.377 63.377 62.100 -0.167 0.000 1.135 165 T CB -0.217 68.558 68.868 -0.156 0.000 0.869 165 T HN 0.283 nan 8.240 nan 0.000 0.466 166 D N 1.210 121.619 120.400 0.015 0.000 2.084 166 D HA 0.031 4.671 4.640 0.001 0.000 0.196 166 D C 2.190 178.528 176.300 0.062 0.000 0.985 166 D CA 0.629 54.691 54.000 0.104 0.000 0.826 166 D CB -0.534 40.320 40.800 0.089 0.000 0.978 166 D HN 0.270 nan 8.370 nan 0.000 0.456 167 L N 0.089 121.327 121.223 0.025 0.000 2.051 167 L HA -0.266 4.074 4.340 0.001 0.000 0.214 167 L C 2.472 179.347 176.870 0.008 0.000 1.076 167 L CA 1.370 56.218 54.840 0.014 0.000 0.758 167 L CB -0.537 41.533 42.059 0.019 0.000 0.890 167 L HN 0.122 nan 8.230 nan 0.000 0.433 168 Y N -0.425 119.803 120.300 -0.120 0.000 2.089 168 Y HA -0.335 4.215 4.550 0.001 0.000 0.282 168 Y C 2.491 178.344 175.900 -0.077 0.000 1.139 168 Y CA 1.643 59.654 58.100 -0.148 0.000 1.123 168 Y CB -0.723 37.580 38.460 -0.262 0.000 0.980 168 Y HN 0.047 nan 8.280 nan 0.000 0.493 169 Y N -0.433 119.848 120.300 -0.032 0.000 2.151 169 Y HA -0.326 4.224 4.550 0.001 0.000 0.284 169 Y C 2.465 178.280 175.900 -0.141 0.000 1.166 169 Y CA 1.028 59.067 58.100 -0.102 0.000 1.163 169 Y CB -0.504 37.973 38.460 0.028 0.000 0.974 169 Y HN 0.302 nan 8.280 nan 0.000 0.511 170 L N 0.303 121.555 121.223 0.049 0.000 2.083 170 L HA -0.227 4.113 4.340 0.001 0.000 0.209 170 L C 2.560 179.416 176.870 -0.024 0.000 1.083 170 L CA 2.083 56.921 54.840 -0.003 0.000 0.752 170 L CB -0.717 41.311 42.059 -0.052 0.000 0.899 170 L HN 0.239 nan 8.230 nan 0.000 0.433 171 S N -1.552 114.085 115.700 -0.106 0.000 2.500 171 S HA -0.155 4.316 4.470 0.001 0.000 0.239 171 S C 1.572 176.105 174.600 -0.110 0.000 0.989 171 S CA 0.950 59.088 58.200 -0.104 0.000 0.951 171 S CB -0.425 62.698 63.200 -0.129 0.000 0.759 171 S HN 0.671 nan 8.310 nan 0.000 0.523 172 Q N 0.897 120.608 119.800 -0.149 0.000 2.247 172 Q HA 0.119 4.460 4.340 0.001 0.000 0.211 172 Q C 1.765 177.771 176.000 0.009 0.000 0.861 172 Q CA 0.927 56.687 55.803 -0.073 0.000 0.949 172 Q CB -0.116 28.553 28.738 -0.115 0.000 1.115 172 Q HN 0.829 nan 8.270 nan 0.000 0.507 173 T N 0.377 114.953 114.554 0.037 0.000 2.612 173 T HA -0.086 4.265 4.350 0.001 0.000 0.259 173 T C 0.908 175.630 174.700 0.037 0.000 1.065 173 T CA 0.981 63.112 62.100 0.051 0.000 1.167 173 T CB -0.314 68.603 68.868 0.081 0.000 0.863 173 T HN 0.025 nan 8.240 nan 0.000 0.407 174 D N 1.883 122.297 120.400 0.024 0.000 3.032 174 D HA 0.367 5.008 4.640 0.001 0.000 0.241 174 D C 1.405 177.707 176.300 0.004 0.000 1.196 174 D CA 0.533 54.529 54.000 -0.008 0.000 0.927 174 D CB -0.664 40.098 40.800 -0.064 0.000 1.129 174 D HN 0.699 nan 8.370 nan 0.000 0.458 175 G N 0.862 109.682 108.800 0.033 0.000 2.175 175 G HA2 -0.427 3.534 3.960 0.001 0.000 0.265 175 G HA3 -0.427 3.534 3.960 0.001 0.000 0.265 175 G C 1.445 176.410 174.900 0.108 0.000 0.979 175 G CA 0.595 45.734 45.100 0.066 0.000 0.663 175 G HN 0.550 nan 8.290 nan 0.000 0.533 176 A N -0.028 122.838 122.820 0.076 0.000 1.940 176 A HA 0.065 4.386 4.320 0.001 0.000 0.221 176 A C 2.889 180.576 177.584 0.172 0.000 1.190 176 A CA 2.660 54.763 52.037 0.111 0.000 0.647 176 A CB -1.133 17.898 19.000 0.051 0.000 0.821 176 A HN 1.728 nan 8.150 nan 0.000 0.457 177 G N -0.626 108.235 108.800 0.103 0.000 2.421 177 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 177 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 177 G C 1.196 176.160 174.900 0.108 0.000 1.171 177 G CA 1.196 46.349 45.100 0.088 0.000 0.775 177 G HN 0.481 nan 8.290 nan 0.000 0.543 178 D N -0.379 120.088 120.400 0.111 0.000 2.117 178 D HA -0.104 4.537 4.640 0.001 0.000 0.197 178 D C 1.866 178.229 176.300 0.104 0.000 0.987 178 D CA 0.718 54.774 54.000 0.093 0.000 0.829 178 D CB -0.341 40.513 40.800 0.091 0.000 0.961 178 D HN 0.514 nan 8.370 nan 0.000 0.460 179 W N 1.893 123.193 121.300 0.001 0.000 2.353 179 W HA -0.165 4.496 4.660 0.001 0.000 0.319 179 W C 2.628 179.145 176.519 -0.003 0.000 1.207 179 W CA 1.670 59.011 57.345 -0.005 0.000 1.291 179 W CB -0.342 29.110 29.460 -0.014 0.000 1.159 179 W HN -0.186 nan 8.180 nan 0.000 0.478 180 R N 0.516 121.161 120.500 0.242 0.000 2.154 180 R HA -0.266 4.074 4.340 0.001 0.000 0.248 180 R C 2.345 178.553 176.300 -0.154 0.000 1.155 180 R CA 2.292 58.400 56.100 0.013 0.000 0.979 180 R CB -0.581 29.816 30.300 0.162 0.000 0.869 180 R HN 0.447 nan 8.270 nan 0.000 0.452 181 E N 0.036 120.187 120.200 -0.081 0.000 2.046 181 E HA -0.208 4.142 4.350 0.001 0.000 0.190 181 E C 1.778 178.294 176.600 -0.140 0.000 0.982 181 E CA 0.994 57.355 56.400 -0.064 0.000 0.800 181 E CB -0.019 29.679 29.700 -0.004 0.000 0.756 181 E HN 0.213 nan 8.360 nan 0.000 0.449 182 K N 0.513 120.793 120.400 -0.200 0.000 2.103 182 K HA -0.238 4.082 4.320 0.001 0.000 0.207 182 K C 2.013 178.402 176.600 -0.351 0.000 1.048 182 K CA 1.731 57.876 56.287 -0.237 0.000 0.930 182 K CB 0.003 32.370 32.500 -0.222 0.000 0.716 182 K HN -0.017 nan 8.250 nan 0.000 0.444 183 E N 0.282 120.124 120.200 -0.597 0.000 2.112 183 E HA -0.029 4.321 4.350 0.001 0.000 0.190 183 E C 1.602 177.981 176.600 -0.369 0.000 0.979 183 E CA 1.218 57.225 56.400 -0.654 0.000 0.814 183 E CB -0.106 28.826 29.700 -1.279 0.000 0.762 183 E HN 0.357 nan 8.360 nan 0.000 0.460 184 A N 1.550 124.207 122.820 -0.272 0.000 1.877 184 A HA -0.196 4.125 4.320 0.001 0.000 0.216 184 A C 2.176 179.753 177.584 -0.012 0.000 1.186 184 A CA 1.826 53.797 52.037 -0.110 0.000 0.620 184 A CB -0.684 18.311 19.000 -0.009 0.000 0.822 184 A HN 0.208 nan 8.150 nan 0.000 0.443 185 K N -0.186 120.184 120.400 -0.049 0.000 2.152 185 K HA -0.248 4.073 4.320 0.001 0.000 0.206 185 K C 1.430 178.014 176.600 -0.026 0.000 1.048 185 K CA 2.150 58.421 56.287 -0.026 0.000 0.933 185 K CB -0.349 32.120 32.500 -0.051 0.000 0.721 185 K HN 0.478 nan 8.250 nan 0.000 0.447 186 D N 0.234 120.590 120.400 -0.073 0.000 2.091 186 D HA -0.051 4.590 4.640 0.001 0.000 0.199 186 D C 2.084 178.373 176.300 -0.019 0.000 0.980 186 D CA 0.931 54.891 54.000 -0.067 0.000 0.831 186 D CB 0.086 40.810 40.800 -0.127 0.000 0.987 186 D HN 0.132 nan 8.370 nan 0.000 0.460 187 L N 0.026 121.238 121.223 -0.018 0.000 2.131 187 L HA -0.152 4.189 4.340 0.001 0.000 0.210 187 L C 2.389 179.408 176.870 0.249 0.000 1.092 187 L CA 1.023 55.895 54.840 0.054 0.000 0.759 187 L CB -0.570 41.405 42.059 -0.140 0.000 0.903 187 L HN 0.115 nan 8.230 nan 0.000 0.435 188 T N -0.739 113.970 114.554 0.259 0.000 2.614 188 T HA -0.225 4.126 4.350 0.001 0.000 0.263 188 T C 1.728 176.447 174.700 0.031 0.000 1.055 188 T CA 1.474 63.661 62.100 0.145 0.000 1.162 188 T CB -0.224 68.693 68.868 0.081 0.000 0.863 188 T HN 0.309 nan 8.240 nan 0.000 0.414 189 E N 0.380 120.590 120.200 0.017 0.000 2.208 189 E HA -0.182 4.168 4.350 0.001 0.000 0.202 189 E C 1.992 178.598 176.600 0.010 0.000 1.014 189 E CA 0.921 57.321 56.400 0.000 0.000 0.819 189 E CB -0.252 29.445 29.700 -0.006 0.000 0.735 189 E HN 0.220 nan 8.360 nan 0.000 0.469 190 L N -0.231 121.009 121.223 0.029 0.000 2.007 190 L HA -0.132 4.209 4.340 0.001 0.000 0.205 190 L C 2.157 179.056 176.870 0.048 0.000 1.073 190 L CA 1.412 56.275 54.840 0.038 0.000 0.744 190 L CB -0.407 41.678 42.059 0.043 0.000 0.898 190 L HN -0.034 nan 8.230 nan 0.000 0.435 191 V N -0.065 119.883 119.914 0.057 0.000 2.515 191 V HA -0.225 3.895 4.120 0.001 0.000 0.250 191 V C 2.658 178.684 176.094 -0.114 0.000 1.058 191 V CA 1.447 63.755 62.300 0.013 0.000 1.064 191 V CB -0.677 31.152 31.823 0.009 0.000 0.675 191 V HN 0.531 nan 8.190 nan 0.000 0.461 192 Q N -0.110 119.623 119.800 -0.112 0.000 2.046 192 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 192 Q C 2.427 178.416 176.000 -0.018 0.000 0.975 192 Q CA 1.406 57.151 55.803 -0.097 0.000 0.836 192 Q CB -0.374 28.332 28.738 -0.054 0.000 0.896 192 Q HN 0.569 nan 8.270 nan 0.000 0.428 193 R N 0.527 121.033 120.500 0.011 0.000 2.112 193 R HA -0.156 4.184 4.340 0.001 0.000 0.242 193 R C 2.433 178.761 176.300 0.046 0.000 1.137 193 R CA 1.664 57.787 56.100 0.037 0.000 0.944 193 R CB -0.218 30.097 30.300 0.025 0.000 0.857 193 R HN 0.194 nan 8.270 nan 0.000 0.435 194 R N 0.167 120.696 120.500 0.049 0.000 2.103 194 R HA -0.149 4.191 4.340 0.001 0.000 0.242 194 R C 2.335 178.651 176.300 0.027 0.000 1.142 194 R CA 1.708 57.859 56.100 0.084 0.000 0.960 194 R CB -0.389 30.092 30.300 0.303 0.000 0.858 194 R HN 0.285 nan 8.270 nan 0.000 0.439 195 I N -0.330 120.216 120.570 -0.039 0.000 2.163 195 I HA -0.264 3.907 4.170 0.001 0.000 0.240 195 I C 2.159 178.144 176.117 -0.220 0.000 1.081 195 I CA 1.383 62.542 61.300 -0.236 0.000 1.353 195 I CB -0.465 37.121 38.000 -0.689 0.000 1.054 195 I HN 0.197 nan 8.210 nan 0.000 0.407 196 T N 0.127 114.638 114.554 -0.073 0.000 2.720 196 T HA -0.258 4.093 4.350 0.001 0.000 0.268 196 T C 1.652 176.387 174.700 0.058 0.000 1.037 196 T CA 1.683 63.840 62.100 0.096 0.000 1.144 196 T CB -0.416 68.566 68.868 0.190 0.000 0.864 196 T HN 0.345 nan 8.240 nan 0.000 0.444 197 Y N 1.887 122.135 120.300 -0.086 0.000 2.034 197 Y HA -0.209 4.342 4.550 0.001 0.000 0.269 197 Y C 2.286 178.090 175.900 -0.159 0.000 1.125 197 Y CA 1.670 59.703 58.100 -0.112 0.000 1.097 197 Y CB -0.964 37.411 38.460 -0.142 0.000 0.978 197 Y HN 0.123 nan 8.280 nan 0.000 0.480 198 L N 0.824 121.922 121.223 -0.208 0.000 2.064 198 L HA -0.329 4.011 4.340 0.001 0.000 0.216 198 L C 2.094 178.844 176.870 -0.200 0.000 1.077 198 L CA 2.287 56.938 54.840 -0.316 0.000 0.766 198 L CB -0.945 40.882 42.059 -0.387 0.000 0.890 198 L HN 0.411 nan 8.230 nan 0.000 0.435 199 Q N -0.048 119.682 119.800 -0.117 0.000 2.364 199 Q HA -0.015 4.325 4.340 0.001 0.000 0.207 199 Q C 0.225 176.191 176.000 -0.056 0.000 0.970 199 Q CA 0.862 56.633 55.803 -0.053 0.000 0.888 199 Q CB -0.308 28.444 28.738 0.023 0.000 0.951 199 Q HN 0.670 nan 8.270 nan 0.000 0.469 200 N N 0.820 119.457 118.700 -0.105 0.000 2.791 200 N HA 0.255 4.995 4.740 0.001 0.000 0.265 200 N C -2.624 172.797 175.510 -0.149 0.000 1.580 200 N CA -0.924 52.074 53.050 -0.086 0.000 0.809 200 N CB 1.714 40.183 38.487 -0.030 0.000 1.178 200 N HN 0.052 nan 8.380 nan 0.000 0.499 201 P HA 0.242 nan 4.420 nan 0.000 0.276 201 P C 1.042 178.279 177.300 -0.104 0.000 1.261 201 P CA -0.448 62.549 63.100 -0.172 0.000 0.800 201 P CB 1.701 33.313 31.700 -0.146 0.000 1.066 202 K N 0.505 120.851 120.400 -0.089 0.000 1.973 202 K HA -0.086 4.235 4.320 0.001 0.000 0.210 202 K C 0.457 177.032 176.600 -0.041 0.000 1.045 202 K CA 1.553 57.808 56.287 -0.053 0.000 0.937 202 K CB -0.700 31.777 32.500 -0.039 0.000 0.721 202 K HN 0.340 nan 8.250 nan 0.000 0.438 203 D N 0.389 120.766 120.400 -0.040 0.000 2.468 203 D HA 0.017 4.657 4.640 0.001 0.000 0.218 203 D C 0.598 176.877 176.300 -0.035 0.000 1.155 203 D CA -0.178 53.804 54.000 -0.031 0.000 0.924 203 D CB 0.352 41.138 40.800 -0.024 0.000 1.029 203 D HN 0.340 nan 8.370 nan 0.000 0.515 204 c N 2.526 121.106 118.600 -0.033 0.000 2.413 204 c HA -0.149 4.421 4.570 0.001 0.000 0.276 204 c C 2.511 176.583 174.090 -0.029 0.000 1.248 204 c CA 1.324 57.633 56.329 -0.034 0.000 1.742 204 c CB -0.799 41.694 42.510 -0.029 0.000 2.017 204 c HN 0.666 nan 8.230 nan 0.000 0.481 205 S N 0.692 116.378 115.700 -0.023 0.000 2.419 205 S HA -0.199 4.272 4.470 0.001 0.000 0.235 205 S C 1.602 176.190 174.600 -0.020 0.000 1.019 205 S CA 1.810 59.998 58.200 -0.020 0.000 0.982 205 S CB -0.362 62.828 63.200 -0.016 0.000 0.789 205 S HN 0.940 nan 8.310 nan 0.000 0.490 206 K N 0.654 121.040 120.400 -0.022 0.000 2.387 206 K HA 0.537 4.858 4.320 0.001 0.000 0.203 206 K C 0.133 176.719 176.600 -0.023 0.000 1.030 206 K CA -0.129 56.146 56.287 -0.020 0.000 1.099 206 K CB 0.487 32.977 32.500 -0.017 0.000 0.863 206 K HN 0.152 nan 8.250 nan 0.000 0.529 207 A N 1.977 124.780 122.820 -0.028 0.000 2.331 207 A HA 0.301 4.622 4.320 0.001 0.000 0.283 207 A C -0.406 177.161 177.584 -0.027 0.000 1.142 207 A CA -0.691 51.326 52.037 -0.033 0.000 0.812 207 A CB 0.425 19.396 19.000 -0.047 0.000 1.074 207 A HN 0.157 nan 8.150 nan 0.000 0.497 208 K N 2.258 122.646 120.400 -0.020 0.000 2.472 208 K HA 0.130 4.451 4.320 0.001 0.000 0.280 208 K C -0.212 176.379 176.600 -0.015 0.000 1.028 208 K CA 0.737 57.017 56.287 -0.012 0.000 1.045 208 K CB 0.350 32.850 32.500 -0.000 0.000 0.902 208 K HN 0.670 nan 8.250 nan 0.000 0.478 209 K N 1.920 122.312 120.400 -0.015 0.000 2.443 209 K HA 0.573 4.893 4.320 0.001 0.000 0.251 209 K C -0.843 175.753 176.600 -0.007 0.000 0.972 209 K CA -0.947 55.327 56.287 -0.022 0.000 0.833 209 K CB 2.113 34.592 32.500 -0.034 0.000 1.317 209 K HN 0.374 nan 8.250 nan 0.000 0.441 210 L N 0.855 122.065 121.223 -0.021 0.000 2.436 210 L HA 0.558 4.899 4.340 0.001 0.000 0.268 210 L C -1.668 175.169 176.870 -0.054 0.000 0.974 210 L CA -0.847 53.990 54.840 -0.005 0.000 0.826 210 L CB 1.917 43.984 42.059 0.013 0.000 1.291 210 L HN 0.365 nan 8.230 nan 0.000 0.406 211 V N 3.910 123.807 119.914 -0.027 0.000 2.459 211 V HA 0.461 4.581 4.120 0.001 0.000 0.295 211 V C -0.514 175.555 176.094 -0.042 0.000 1.029 211 V CA -0.529 61.745 62.300 -0.044 0.000 0.874 211 V CB 1.489 33.304 31.823 -0.014 0.000 0.985 211 V HN 0.888 nan 8.190 nan 0.000 0.438 212 c N 5.784 124.333 118.600 -0.085 0.000 2.441 212 c HA 0.524 5.095 4.570 0.001 0.000 0.318 212 c C -0.246 173.831 174.090 -0.022 0.000 1.222 212 c CA -0.651 55.636 56.329 -0.070 0.000 1.474 212 c CB 0.617 42.996 42.510 -0.217 0.000 2.125 212 c HN 0.993 nan 8.230 nan 0.000 0.479 213 N N 4.579 123.335 118.700 0.093 0.000 2.400 213 N HA 0.304 5.045 4.740 0.001 0.000 0.288 213 N C 0.597 176.168 175.510 0.101 0.000 1.024 213 N CA -0.389 52.702 53.050 0.067 0.000 0.894 213 N CB 1.341 39.870 38.487 0.071 0.000 1.173 213 N HN 0.874 nan 8.380 nan 0.000 0.487 214 I N 2.575 123.156 120.570 0.020 0.000 2.406 214 I HA -0.097 4.074 4.170 0.001 0.000 0.249 214 I C 0.362 176.561 176.117 0.136 0.000 1.122 214 I CA 0.480 61.790 61.300 0.016 0.000 1.431 214 I CB 0.093 37.948 38.000 -0.242 0.000 1.087 214 I HN 0.514 nan 8.210 nan 0.000 0.424 215 N N 3.543 122.337 118.700 0.155 0.000 3.103 215 N HA -0.019 4.722 4.740 0.001 0.000 0.305 215 N C -0.191 175.392 175.510 0.122 0.000 1.232 215 N CA 0.170 53.361 53.050 0.234 0.000 1.190 215 N CB 0.107 38.729 38.487 0.226 0.000 1.461 215 N HN 0.341 nan 8.380 nan 0.000 0.538 216 K N 0.463 120.918 120.400 0.091 0.000 2.154 216 K HA 0.208 4.529 4.320 0.001 0.000 0.264 216 K C 0.584 177.217 176.600 0.055 0.000 1.008 216 K CA -0.513 55.767 56.287 -0.013 0.000 0.937 216 K CB 0.793 33.213 32.500 -0.134 0.000 1.002 216 K HN 0.287 nan 8.250 nan 0.000 0.469 217 G N 3.037 111.849 108.800 0.020 0.000 2.985 217 G HA2 0.346 4.307 3.960 0.001 0.000 0.282 217 G HA3 0.346 4.307 3.960 0.001 0.000 0.282 217 G C -0.413 174.516 174.900 0.048 0.000 0.791 217 G CA -0.202 44.922 45.100 0.039 0.000 1.934 217 G HN 0.763 nan 8.290 nan 0.000 0.563 218 c N -1.017 117.636 118.600 0.089 0.000 3.037 218 c HA 0.772 5.343 4.570 0.001 0.000 0.335 218 c C 0.919 175.113 174.090 0.173 0.000 1.333 218 c CA -0.582 55.806 56.329 0.097 0.000 1.211 218 c CB 0.799 43.342 42.510 0.056 0.000 1.377 218 c HN 0.827 nan 8.230 nan 0.000 0.451 219 G N -0.568 108.331 108.800 0.166 0.000 2.583 219 G HA2 0.345 4.306 3.960 0.001 0.000 0.275 219 G HA3 0.345 4.306 3.960 0.001 0.000 0.275 219 G C 0.167 175.218 174.900 0.252 0.000 1.342 219 G CA 0.642 45.891 45.100 0.249 0.000 1.030 219 G HN 1.342 nan 8.290 nan 0.000 0.520 220 Y N 0.501 120.814 120.300 0.022 0.000 2.145 220 Y HA -0.077 4.473 4.550 0.001 0.000 0.286 220 Y C 2.652 178.525 175.900 -0.045 0.000 1.145 220 Y CA 2.273 60.272 58.100 -0.168 0.000 1.148 220 Y CB -0.658 37.476 38.460 -0.543 0.000 0.981 220 Y HN 0.384 nan 8.280 nan 0.000 0.507 221 G N -0.994 107.577 108.800 -0.381 0.000 2.408 221 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 221 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 221 G C 1.957 176.545 174.900 -0.521 0.000 1.150 221 G CA 1.025 45.781 45.100 -0.573 0.000 0.776 221 G HN 0.608 nan 8.290 nan 0.000 0.542 222 c N 0.073 118.538 118.600 -0.225 0.000 2.425 222 c HA 0.012 4.583 4.570 0.001 0.000 0.277 222 c C 2.802 176.861 174.090 -0.051 0.000 1.280 222 c CA 1.567 57.827 56.329 -0.116 0.000 1.744 222 c CB -0.898 41.602 42.510 -0.017 0.000 1.989 222 c HN 0.546 nan 8.230 nan 0.000 0.491 223 Q N -0.295 119.511 119.800 0.010 0.000 2.049 223 Q HA -0.105 4.235 4.340 0.001 0.000 0.198 223 Q C 2.202 178.234 176.000 0.053 0.000 0.971 223 Q CA 1.334 57.219 55.803 0.136 0.000 0.833 223 Q CB -0.405 28.544 28.738 0.351 0.000 0.896 223 Q HN 0.582 nan 8.270 nan 0.000 0.434 224 L N 0.826 121.969 121.223 -0.133 0.000 2.034 224 L HA -0.282 4.059 4.340 0.001 0.000 0.217 224 L C 1.844 178.669 176.870 -0.075 0.000 1.077 224 L CA 2.059 56.779 54.840 -0.201 0.000 0.769 224 L CB -0.712 41.051 42.059 -0.492 0.000 0.890 224 L HN 0.326 nan 8.230 nan 0.000 0.435 225 H N -3.234 115.799 119.070 -0.063 0.000 2.423 225 H HA -0.178 4.379 4.556 0.001 0.000 0.297 225 H C 2.115 177.498 175.328 0.092 0.000 1.075 225 H CA 0.986 57.031 56.048 -0.004 0.000 1.342 225 H CB 0.071 29.663 29.762 -0.284 0.000 1.395 225 H HN 0.571 nan 8.280 nan 0.000 0.530 226 H N 0.577 119.713 119.070 0.110 0.000 2.357 226 H HA -0.102 4.455 4.556 0.001 0.000 0.301 226 H C 2.072 177.510 175.328 0.183 0.000 1.082 226 H CA 1.581 57.727 56.048 0.162 0.000 1.342 226 H CB -0.291 29.517 29.762 0.077 0.000 1.389 226 H HN 0.062 nan 8.280 nan 0.000 0.511 227 V N 0.069 119.909 119.914 -0.124 0.000 2.233 227 V HA -0.280 3.841 4.120 0.001 0.000 0.247 227 V C 2.676 178.677 176.094 -0.155 0.000 1.050 227 V CA 1.670 63.816 62.300 -0.256 0.000 1.010 227 V CB -0.983 30.641 31.823 -0.331 0.000 0.637 227 V HN 0.359 nan 8.190 nan 0.000 0.444 228 V N -0.087 119.829 119.914 0.003 0.000 2.313 228 V HA -0.369 3.752 4.120 0.001 0.000 0.253 228 V C 2.327 178.352 176.094 -0.115 0.000 1.070 228 V CA 2.894 65.207 62.300 0.020 0.000 1.057 228 V CB -0.961 30.946 31.823 0.140 0.000 0.653 228 V HN 0.756 nan 8.190 nan 0.000 0.450 229 Y N 0.338 120.587 120.300 -0.085 0.000 2.181 229 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 229 Y C 2.514 178.263 175.900 -0.252 0.000 1.146 229 Y CA 1.727 59.748 58.100 -0.130 0.000 1.164 229 Y CB -0.887 37.593 38.460 0.033 0.000 0.982 229 Y HN 0.266 nan 8.280 nan 0.000 0.515 230 c N 0.361 118.528 118.600 -0.722 0.000 2.429 230 c HA -0.168 4.402 4.570 0.001 0.000 0.277 230 c C 2.628 176.475 174.090 -0.405 0.000 1.262 230 c CA 1.243 57.148 56.329 -0.707 0.000 1.733 230 c CB -1.909 40.266 42.510 -0.558 0.000 2.010 230 c HN 0.735 nan 8.230 nan 0.000 0.483 231 F N 0.559 120.227 119.950 -0.470 0.000 2.126 231 F HA -0.266 4.261 4.527 0.001 0.000 0.299 231 F C 2.618 178.027 175.800 -0.652 0.000 1.096 231 F CA 1.491 59.234 58.000 -0.427 0.000 1.255 231 F CB -0.184 38.629 39.000 -0.312 0.000 0.997 231 F HN 0.168 nan 8.300 nan 0.000 0.479 232 M N 0.012 119.164 119.600 -0.747 0.000 2.099 232 M HA -0.205 4.276 4.480 0.001 0.000 0.262 232 M C 1.944 178.134 176.300 -0.183 0.000 1.067 232 M CA 1.823 56.612 55.300 -0.851 0.000 1.124 232 M CB -0.237 31.946 32.600 -0.695 0.000 1.353 232 M HN 0.135 nan 8.290 nan 0.000 0.410 233 I N 0.039 120.485 120.570 -0.206 0.000 2.315 233 I HA -0.224 3.947 4.170 0.001 0.000 0.248 233 I C 2.506 178.610 176.117 -0.022 0.000 1.117 233 I CA 0.980 62.226 61.300 -0.089 0.000 1.404 233 I CB -0.532 37.300 38.000 -0.280 0.000 1.071 233 I HN 0.359 nan 8.210 nan 0.000 0.419 234 A N 0.488 123.298 122.820 -0.017 0.000 1.842 234 A HA -0.340 3.980 4.320 0.001 0.000 0.217 234 A C 2.289 179.975 177.584 0.170 0.000 1.206 234 A CA 2.050 54.132 52.037 0.075 0.000 0.630 234 A CB -1.417 17.625 19.000 0.071 0.000 0.839 234 A HN 0.486 nan 8.150 nan 0.000 0.447 235 Y N 0.762 121.164 120.300 0.170 0.000 2.096 235 Y HA -0.257 4.293 4.550 0.001 0.000 0.278 235 Y C 2.519 178.494 175.900 0.124 0.000 1.192 235 Y CA 1.988 60.272 58.100 0.306 0.000 1.143 235 Y CB -0.751 37.988 38.460 0.465 0.000 0.963 235 Y HN 0.266 nan 8.280 nan 0.000 0.505 236 G N -1.946 106.794 108.800 -0.100 0.000 2.450 236 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 236 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 236 G C 1.410 175.715 174.900 -0.992 0.000 1.130 236 G CA 1.555 45.887 45.100 -1.280 0.000 0.760 236 G HN 0.520 nan 8.290 nan 0.000 0.557 237 T N -3.529 110.828 114.554 -0.328 0.000 3.054 237 T HA 0.344 4.694 4.350 0.001 0.000 0.255 237 T C 0.875 175.570 174.700 -0.008 0.000 1.035 237 T CA 0.499 62.565 62.100 -0.056 0.000 0.941 237 T CB 0.240 69.198 68.868 0.150 0.000 1.026 237 T HN 0.313 nan 8.240 nan 0.000 0.533 238 Q N 0.429 120.238 119.800 0.016 0.000 2.493 238 Q HA -0.145 4.196 4.340 0.001 0.000 0.278 238 Q C -0.729 175.332 176.000 0.101 0.000 1.216 238 Q CA 0.372 56.254 55.803 0.131 0.000 0.875 238 Q CB -0.956 27.827 28.738 0.075 0.000 1.262 238 Q HN 0.649 nan 8.270 nan 0.000 0.468 239 R N -0.205 120.343 120.500 0.080 0.000 2.562 239 R HA 0.434 4.775 4.340 0.001 0.000 0.298 239 R C -0.382 175.930 176.300 0.021 0.000 0.961 239 R CA -0.692 55.432 56.100 0.040 0.000 0.881 239 R CB 1.467 31.789 30.300 0.037 0.000 1.159 239 R HN -0.058 nan 8.270 nan 0.000 0.450 240 T N 3.348 117.888 114.554 -0.022 0.000 2.853 240 T HA 0.035 4.385 4.350 0.001 0.000 0.298 240 T C 0.446 175.086 174.700 -0.101 0.000 0.978 240 T CA -0.122 61.942 62.100 -0.059 0.000 1.152 240 T CB 0.392 69.216 68.868 -0.074 0.000 0.914 240 T HN 0.227 nan 8.240 nan 0.000 0.539 241 L N 5.281 126.392 121.223 -0.186 0.000 2.410 241 L HA 0.276 4.617 4.340 0.001 0.000 0.273 241 L C -0.460 176.250 176.870 -0.267 0.000 1.144 241 L CA -0.249 54.397 54.840 -0.323 0.000 0.863 241 L CB 0.156 41.773 42.059 -0.736 0.000 1.140 241 L HN 0.530 nan 8.230 nan 0.000 0.463 242 I N 6.474 126.918 120.570 -0.210 0.000 2.362 242 I HA 0.216 4.387 4.170 0.001 0.000 0.289 242 I C -0.316 175.685 176.117 -0.193 0.000 0.994 242 I CA -0.735 60.465 61.300 -0.167 0.000 1.158 242 I CB 1.575 39.516 38.000 -0.099 0.000 1.315 242 I HN 0.431 nan 8.210 nan 0.000 0.451 243 L N 6.791 127.889 121.223 -0.209 0.000 2.276 243 L HA 0.394 4.735 4.340 0.001 0.000 0.286 243 L C 0.141 176.919 176.870 -0.155 0.000 1.024 243 L CA -0.022 54.670 54.840 -0.247 0.000 0.826 243 L CB 0.601 42.420 42.059 -0.399 0.000 1.211 243 L HN 0.367 nan 8.230 nan 0.000 0.422 244 E N 3.281 123.414 120.200 -0.112 0.000 2.052 244 E HA 0.240 4.591 4.350 0.001 0.000 0.283 244 E C -0.052 176.517 176.600 -0.050 0.000 1.071 244 E CA 0.070 56.440 56.400 -0.050 0.000 0.851 244 E CB 0.783 30.476 29.700 -0.012 0.000 1.066 244 E HN 0.623 nan 8.360 nan 0.000 0.396 245 S N 2.022 117.709 115.700 -0.021 0.000 2.741 245 S HA 0.111 4.582 4.470 0.001 0.000 0.247 245 S C 0.463 175.145 174.600 0.136 0.000 1.050 245 S CA -0.576 57.618 58.200 -0.010 0.000 1.025 245 S CB 0.458 63.620 63.200 -0.063 0.000 0.897 245 S HN 0.357 nan 8.310 nan 0.000 0.508 246 Q N 2.173 122.046 119.800 0.121 0.000 2.288 246 Q HA 0.252 4.592 4.340 0.001 0.000 0.258 246 Q C -0.729 175.376 176.000 0.174 0.000 0.957 246 Q CA 0.027 55.915 55.803 0.142 0.000 0.919 246 Q CB 0.171 28.966 28.738 0.095 0.000 1.185 246 Q HN 0.591 nan 8.270 nan 0.000 0.408 247 N N 2.624 121.441 118.700 0.194 0.000 2.681 247 N HA -0.225 4.516 4.740 0.001 0.000 0.259 247 N C -1.808 173.863 175.510 0.269 0.000 1.066 247 N CA 0.369 53.529 53.050 0.184 0.000 0.717 247 N CB -0.805 37.753 38.487 0.118 0.000 0.885 247 N HN 0.507 nan 8.380 nan 0.000 0.547 248 W N 1.888 123.254 121.300 0.110 0.000 2.361 248 W HA 0.412 5.072 4.660 0.001 0.000 0.309 248 W C 1.465 178.039 176.519 0.092 0.000 1.122 248 W CA -1.612 55.823 57.345 0.149 0.000 1.208 248 W CB 0.610 30.219 29.460 0.248 0.000 1.246 248 W HN 0.267 nan 8.180 nan 0.000 0.490 249 R N 3.385 123.797 120.500 -0.146 0.000 2.154 249 R HA -0.290 4.051 4.340 0.001 0.000 0.248 249 R C 0.711 176.593 176.300 -0.696 0.000 1.155 249 R CA 2.397 58.234 56.100 -0.439 0.000 0.979 249 R CB -0.460 29.515 30.300 -0.541 0.000 0.869 249 R HN 0.683 nan 8.270 nan 0.000 0.452 250 Y N -0.881 118.972 120.300 -0.745 0.000 2.262 250 Y HA 0.284 4.834 4.550 0.001 0.000 0.295 250 Y C 0.891 176.509 175.900 -0.469 0.000 1.121 250 Y CA 0.476 58.136 58.100 -0.734 0.000 1.144 250 Y CB 0.367 38.159 38.460 -1.113 0.000 1.043 250 Y HN 0.144 nan 8.280 nan 0.000 0.528 251 A N -0.011 122.649 122.820 -0.267 0.000 2.410 251 A HA 0.423 4.743 4.320 0.001 0.000 0.289 251 A C -0.667 177.075 177.584 0.263 0.000 1.200 251 A CA -0.456 51.647 52.037 0.111 0.000 0.751 251 A CB 0.470 19.632 19.000 0.271 0.000 1.161 251 A HN 0.023 nan 8.150 nan 0.000 0.459 252 T N 1.375 116.018 114.554 0.149 0.000 2.761 252 T HA 0.506 4.857 4.350 0.001 0.000 0.296 252 T C 1.263 176.061 174.700 0.163 0.000 0.934 252 T CA 1.479 63.679 62.100 0.166 0.000 1.091 252 T CB 0.156 69.078 68.868 0.089 0.000 0.896 252 T HN 1.993 nan 8.240 nan 0.000 0.515 253 G N 2.746 111.660 108.800 0.190 0.000 2.485 253 G HA2 0.308 4.269 3.960 0.001 0.000 0.181 253 G HA3 0.308 4.269 3.960 0.001 0.000 0.181 253 G C 0.602 175.621 174.900 0.199 0.000 0.999 253 G CA 0.055 45.255 45.100 0.166 0.000 0.721 253 G HN 1.709 nan 8.290 nan 0.000 0.486 254 G N -1.518 107.456 108.800 0.289 0.000 2.587 254 G HA2 0.083 4.044 3.960 0.001 0.000 0.686 254 G HA3 0.083 4.044 3.960 0.001 0.000 0.686 254 G C 0.582 175.715 174.900 0.389 0.000 1.236 254 G CA 0.306 45.587 45.100 0.301 0.000 0.820 254 G HN 1.224 nan 8.290 nan 0.000 0.645 255 W N 1.188 122.524 121.300 0.059 0.000 2.325 255 W HA -0.141 4.520 4.660 0.001 0.000 0.299 255 W C 1.942 178.539 176.519 0.130 0.000 1.215 255 W CA 2.357 59.677 57.345 -0.041 0.000 1.244 255 W CB 0.105 29.414 29.460 -0.251 0.000 1.140 255 W HN 0.778 nan 8.180 nan 0.000 0.523 256 E N -0.368 119.966 120.200 0.223 0.000 2.511 256 E HA -0.070 4.280 4.350 0.001 0.000 0.196 256 E C 1.553 178.163 176.600 0.015 0.000 1.066 256 E CA 1.081 57.545 56.400 0.106 0.000 0.871 256 E CB -0.965 28.833 29.700 0.164 0.000 0.863 256 E HN 0.135 nan 8.360 nan 0.000 0.520 257 T N 0.520 115.099 114.554 0.042 0.000 3.055 257 T HA 0.022 4.373 4.350 0.001 0.000 0.265 257 T C 1.826 176.496 174.700 -0.049 0.000 1.111 257 T CA 0.780 62.882 62.100 0.003 0.000 1.118 257 T CB 0.223 69.154 68.868 0.106 0.000 0.909 257 T HN 0.090 nan 8.240 nan 0.000 0.501 258 V N -1.364 118.426 119.914 -0.207 0.000 3.219 258 V HA 0.412 4.533 4.120 0.001 0.000 0.240 258 V C 0.142 175.612 176.094 -1.040 0.000 1.222 258 V CA 0.197 62.152 62.300 -0.575 0.000 1.181 258 V CB 0.120 31.463 31.823 -0.800 0.000 0.941 258 V HN 0.296 nan 8.190 nan 0.000 0.471 259 F N -0.348 119.280 119.950 -0.537 0.000 2.593 259 F HA 0.686 5.213 4.527 0.001 0.000 0.320 259 F C 0.331 175.965 175.800 -0.277 0.000 1.060 259 F CA -1.359 56.329 58.000 -0.520 0.000 0.940 259 F CB 1.033 39.542 39.000 -0.818 0.000 1.268 259 F HN -0.217 nan 8.300 nan 0.000 0.475 260 R N 1.997 122.525 120.500 0.046 0.000 2.697 260 R HA 0.111 4.452 4.340 0.001 0.000 0.265 260 R C -2.476 173.929 176.300 0.175 0.000 1.009 260 R CA -1.823 54.302 56.100 0.041 0.000 1.099 260 R CB -0.766 29.516 30.300 -0.030 0.000 0.965 260 R HN 0.245 nan 8.270 nan 0.000 0.428 261 P HA -0.052 nan 4.420 nan 0.000 0.267 261 P C 0.714 178.113 177.300 0.165 0.000 1.200 261 P CA -0.030 63.182 63.100 0.185 0.000 0.772 261 P CB 0.607 32.370 31.700 0.103 0.000 0.855 262 V N 1.134 121.146 119.914 0.163 0.000 3.241 262 V HA -0.067 4.054 4.120 0.001 0.000 0.269 262 V C 1.240 177.461 176.094 0.211 0.000 1.151 262 V CA 1.755 64.164 62.300 0.181 0.000 1.158 262 V CB -0.451 31.335 31.823 -0.061 0.000 0.764 262 V HN 0.702 nan 8.190 nan 0.000 0.508 263 S N -1.720 114.052 115.700 0.119 0.000 2.579 263 S HA 0.426 4.896 4.470 0.001 0.000 0.272 263 S C 0.276 174.914 174.600 0.063 0.000 1.141 263 S CA -0.639 57.617 58.200 0.094 0.000 0.843 263 S CB 1.889 65.106 63.200 0.028 0.000 1.122 263 S HN 0.232 nan 8.310 nan 0.000 0.468 264 E N 0.904 121.135 120.200 0.050 0.000 2.413 264 E HA 0.094 4.445 4.350 0.001 0.000 0.203 264 E C 1.012 177.620 176.600 0.013 0.000 0.957 264 E CA 0.829 57.246 56.400 0.029 0.000 0.950 264 E CB 0.761 30.477 29.700 0.027 0.000 0.957 264 E HN 0.760 nan 8.360 nan 0.000 0.497 265 T N -3.093 111.464 114.554 0.005 0.000 3.209 265 T HA 0.207 4.558 4.350 0.001 0.000 0.295 265 T C 0.274 174.963 174.700 -0.018 0.000 0.977 265 T CA -0.461 61.634 62.100 -0.009 0.000 0.922 265 T CB -0.391 68.466 68.868 -0.018 0.000 1.152 265 T HN 0.023 nan 8.240 nan 0.000 0.527 266 c N 2.696 121.286 118.600 -0.016 0.000 3.079 266 c HA 0.469 5.040 4.570 0.001 0.000 0.246 266 c C 1.301 175.375 174.090 -0.027 0.000 1.025 266 c CA 0.190 56.503 56.329 -0.026 0.000 1.081 266 c CB -0.730 41.755 42.510 -0.042 0.000 1.757 266 c HN 0.652 nan 8.230 nan 0.000 0.646 267 T N -2.028 112.516 114.554 -0.016 0.000 3.144 267 T HA 0.191 4.542 4.350 0.001 0.000 0.249 267 T C 0.040 174.728 174.700 -0.020 0.000 1.089 267 T CA 0.400 62.491 62.100 -0.016 0.000 0.989 267 T CB -0.333 68.537 68.868 0.004 0.000 0.992 267 T HN 0.824 nan 8.240 nan 0.000 0.540 268 D N -0.232 120.155 120.400 -0.022 0.000 2.185 268 D HA 0.295 4.935 4.640 0.001 0.000 0.247 268 D C 1.074 177.359 176.300 -0.024 0.000 1.027 268 D CA -1.171 52.818 54.000 -0.018 0.000 0.861 268 D CB 1.356 42.149 40.800 -0.012 0.000 1.202 268 D HN -0.123 nan 8.370 nan 0.000 0.453 269 R N 1.711 122.199 120.500 -0.020 0.000 2.237 269 R HA -0.051 4.290 4.340 0.001 0.000 0.219 269 R C 0.532 176.819 176.300 -0.022 0.000 1.080 269 R CA 0.563 56.649 56.100 -0.023 0.000 0.995 269 R CB -0.147 30.143 30.300 -0.016 0.000 0.875 269 R HN 0.689 nan 8.270 nan 0.000 0.462 270 S N -1.277 114.411 115.700 -0.019 0.000 2.626 270 S HA 0.578 5.049 4.470 0.001 0.000 0.257 270 S C 0.282 174.870 174.600 -0.021 0.000 1.288 270 S CA -0.047 58.142 58.200 -0.018 0.000 0.980 270 S CB 1.718 64.910 63.200 -0.014 0.000 0.975 270 S HN 0.378 nan 8.310 nan 0.000 0.577 271 G N -0.785 108.003 108.800 -0.020 0.000 2.350 271 G HA2 0.293 4.254 3.960 0.001 0.000 0.305 271 G HA3 0.293 4.254 3.960 0.001 0.000 0.305 271 G C -0.206 174.681 174.900 -0.021 0.000 1.479 271 G CA -0.372 44.716 45.100 -0.021 0.000 0.949 271 G HN 0.711 nan 8.290 nan 0.000 0.651 272 I N 0.696 121.254 120.570 -0.020 0.000 2.530 272 I HA 0.087 4.258 4.170 0.001 0.000 0.257 272 I C 1.351 177.454 176.117 -0.023 0.000 1.179 272 I CA 2.324 63.612 61.300 -0.019 0.000 1.440 272 I CB -0.184 37.806 38.000 -0.018 0.000 1.087 272 I HN 0.926 nan 8.210 nan 0.000 0.440 273 S N -2.497 113.187 115.700 -0.027 0.000 2.567 273 S HA 0.633 5.104 4.470 0.001 0.000 0.270 273 S C -0.435 174.140 174.600 -0.041 0.000 1.152 273 S CA -0.836 57.344 58.200 -0.033 0.000 0.835 273 S CB 1.936 65.117 63.200 -0.032 0.000 1.115 273 S HN -0.087 nan 8.310 nan 0.000 0.459 274 T N 1.271 115.792 114.554 -0.054 0.000 3.348 274 T HA 0.668 5.019 4.350 0.001 0.000 0.328 274 T C 0.064 174.696 174.700 -0.113 0.000 0.913 274 T CA -0.456 61.600 62.100 -0.073 0.000 1.043 274 T CB 1.033 69.857 68.868 -0.073 0.000 1.021 274 T HN 1.110 nan 8.240 nan 0.000 0.461 275 G N 1.131 109.868 108.800 -0.105 0.000 2.509 275 G HA2 0.619 4.579 3.960 0.001 0.000 0.328 275 G HA3 0.619 4.579 3.960 0.001 0.000 0.328 275 G C -0.792 174.021 174.900 -0.145 0.000 1.194 275 G CA -0.573 44.452 45.100 -0.125 0.000 0.967 275 G HN 0.614 nan 8.290 nan 0.000 0.488 276 H N -0.460 118.642 119.070 0.054 0.000 2.551 276 H HA 0.095 4.651 4.556 0.001 0.000 0.358 276 H C 0.071 175.479 175.328 0.133 0.000 1.151 276 H CA -0.404 55.708 56.048 0.107 0.000 1.374 276 H CB 1.256 31.082 29.762 0.107 0.000 1.473 276 H HN 0.568 nan 8.280 nan 0.000 0.574 277 W N 3.158 124.558 121.300 0.167 0.000 2.343 277 W HA -0.044 4.617 4.660 0.001 0.000 0.337 277 W C -0.080 176.499 176.519 0.100 0.000 1.320 277 W CA 0.776 58.181 57.345 0.101 0.000 1.290 277 W CB 0.455 29.969 29.460 0.091 0.000 1.206 277 W HN 0.552 nan 8.180 nan 0.000 0.565 278 S N 4.265 119.656 115.700 -0.515 0.000 2.960 278 S HA 0.431 4.902 4.470 0.001 0.000 0.256 278 S C 0.071 174.379 174.600 -0.486 0.000 1.017 278 S CA 0.289 58.295 58.200 -0.323 0.000 1.144 278 S CB -0.269 62.864 63.200 -0.112 0.000 1.109 278 S HN 1.467 nan 8.310 nan 0.000 0.638 279 G N 1.574 109.721 108.800 -1.089 0.000 2.841 279 G HA2 0.004 3.965 3.960 0.001 0.000 0.684 279 G HA3 0.004 3.965 3.960 0.001 0.000 0.684 279 G C -0.085 174.395 174.900 -0.700 0.000 1.273 279 G CA -0.051 44.648 45.100 -0.668 0.000 0.811 279 G HN 0.230 nan 8.290 nan 0.000 0.631 280 E N 1.043 120.924 120.200 -0.531 0.000 2.085 280 E HA -0.158 4.193 4.350 0.001 0.000 0.194 280 E C 2.399 178.889 176.600 -0.182 0.000 0.994 280 E CA 2.231 58.450 56.400 -0.301 0.000 0.801 280 E CB 0.047 29.730 29.700 -0.027 0.000 0.743 280 E HN 1.038 nan 8.360 nan 0.000 0.453 281 V N 0.481 120.313 119.914 -0.138 0.000 2.358 281 V HA -0.207 3.913 4.120 0.001 0.000 0.246 281 V C 2.071 178.100 176.094 -0.107 0.000 1.047 281 V CA 2.125 64.370 62.300 -0.093 0.000 1.035 281 V CB -0.293 31.493 31.823 -0.062 0.000 0.658 281 V HN 0.215 nan 8.190 nan 0.000 0.452 282 K N -0.142 120.173 120.400 -0.141 0.000 2.057 282 K HA -0.134 4.186 4.320 0.001 0.000 0.206 282 K C 1.578 178.093 176.600 -0.142 0.000 1.050 282 K CA 1.821 58.030 56.287 -0.131 0.000 0.935 282 K CB -0.233 32.187 32.500 -0.135 0.000 0.715 282 K HN 0.486 nan 8.250 nan 0.000 0.439 283 D N 0.731 121.007 120.400 -0.207 0.000 2.352 283 D HA -0.076 4.564 4.640 0.001 0.000 0.232 283 D C 1.282 177.511 176.300 -0.118 0.000 1.055 283 D CA 0.275 54.170 54.000 -0.176 0.000 0.891 283 D CB 0.110 40.763 40.800 -0.246 0.000 0.897 283 D HN -0.038 nan 8.370 nan 0.000 0.529 284 K N 0.874 121.211 120.400 -0.103 0.000 2.169 284 K HA -0.226 4.095 4.320 0.001 0.000 0.213 284 K C 0.902 177.472 176.600 -0.051 0.000 1.050 284 K CA 1.406 57.652 56.287 -0.067 0.000 0.935 284 K CB -0.215 32.252 32.500 -0.055 0.000 0.722 284 K HN 0.294 nan 8.250 nan 0.000 0.468 285 N N -1.210 117.458 118.700 -0.053 0.000 2.181 285 N HA 0.048 4.788 4.740 0.001 0.000 0.207 285 N C -0.861 174.625 175.510 -0.040 0.000 1.182 285 N CA -0.263 52.763 53.050 -0.040 0.000 0.893 285 N CB 1.191 39.657 38.487 -0.035 0.000 1.032 285 N HN -0.183 nan 8.380 nan 0.000 0.513 286 V N 2.163 122.047 119.914 -0.050 0.000 2.479 286 V HA -0.029 4.091 4.120 0.001 0.000 0.281 286 V C 1.356 177.428 176.094 -0.037 0.000 1.031 286 V CA 0.418 62.691 62.300 -0.046 0.000 1.038 286 V CB 1.263 33.052 31.823 -0.057 0.000 0.981 286 V HN 0.329 nan 8.190 nan 0.000 0.478 287 Q N 4.307 124.089 119.800 -0.031 0.000 2.172 287 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 287 Q C 0.672 176.658 176.000 -0.022 0.000 0.964 287 Q CA 1.175 56.963 55.803 -0.025 0.000 0.855 287 Q CB 0.555 29.279 28.738 -0.023 0.000 0.918 287 Q HN 0.661 nan 8.270 nan 0.000 0.444 288 V N 0.681 120.580 119.914 -0.026 0.000 2.385 288 V HA 0.407 4.528 4.120 0.001 0.000 0.277 288 V C -0.848 175.236 176.094 -0.016 0.000 1.012 288 V CA -0.740 61.548 62.300 -0.021 0.000 0.832 288 V CB 1.391 33.199 31.823 -0.026 0.000 1.028 288 V HN -0.046 nan 8.190 nan 0.000 0.436 289 V N 5.179 125.100 119.914 0.012 0.000 2.732 289 V HA 0.480 4.601 4.120 0.001 0.000 0.297 289 V C 0.284 176.429 176.094 0.084 0.000 1.060 289 V CA -0.271 62.061 62.300 0.053 0.000 1.038 289 V CB 1.733 33.618 31.823 0.103 0.000 1.003 289 V HN 0.976 nan 8.190 nan 0.000 0.481 290 E N 2.363 122.639 120.200 0.126 0.000 2.165 290 E HA 0.529 4.879 4.350 0.001 0.000 0.266 290 E C -1.440 175.307 176.600 0.246 0.000 0.889 290 E CA -0.658 55.830 56.400 0.147 0.000 0.756 290 E CB 1.789 31.567 29.700 0.132 0.000 1.131 290 E HN 0.547 nan 8.360 nan 0.000 0.411 291 L N 6.851 128.176 121.223 0.169 0.000 2.287 291 L HA 0.541 4.882 4.340 0.001 0.000 0.287 291 L C -2.346 174.621 176.870 0.163 0.000 1.022 291 L CA -1.675 53.246 54.840 0.135 0.000 0.814 291 L CB 0.969 42.996 42.059 -0.054 0.000 1.217 291 L HN 0.445 nan 8.230 nan 0.000 0.420 292 P HA 0.261 nan 4.420 nan 0.000 0.277 292 P C -0.241 177.242 177.300 0.305 0.000 1.271 292 P CA -0.575 62.635 63.100 0.184 0.000 0.795 292 P CB 0.679 32.456 31.700 0.128 0.000 1.101 293 I N -1.796 118.902 120.570 0.213 0.000 3.045 293 I HA -0.051 4.120 4.170 0.001 0.000 0.288 293 I C 1.642 177.794 176.117 0.058 0.000 1.238 293 I CA -0.299 61.106 61.300 0.175 0.000 1.396 293 I CB 0.040 37.983 38.000 -0.094 0.000 1.355 293 I HN 0.046 nan 8.210 nan 0.000 0.601 294 V N 3.167 122.919 119.914 -0.269 0.000 2.343 294 V HA -0.249 3.872 4.120 0.001 0.000 0.247 294 V C 1.921 177.885 176.094 -0.216 0.000 1.051 294 V CA 2.605 64.633 62.300 -0.453 0.000 1.036 294 V CB -0.910 30.374 31.823 -0.897 0.000 0.654 294 V HN 1.048 nan 8.190 nan 0.000 0.451 295 D N 0.098 120.398 120.400 -0.167 0.000 2.200 295 D HA -0.148 4.492 4.640 0.001 0.000 0.192 295 D C 1.320 177.577 176.300 -0.072 0.000 1.008 295 D CA 1.836 55.774 54.000 -0.103 0.000 0.872 295 D CB -0.300 40.462 40.800 -0.063 0.000 0.923 295 D HN 0.469 nan 8.370 nan 0.000 0.447 296 S N -0.279 115.407 115.700 -0.024 0.000 2.252 296 S HA 0.425 4.895 4.470 0.001 0.000 0.187 296 S C -0.684 173.943 174.600 0.045 0.000 1.587 296 S CA -0.570 57.678 58.200 0.080 0.000 1.215 296 S CB 0.379 63.759 63.200 0.300 0.000 1.085 296 S HN 0.110 nan 8.310 nan 0.000 0.466 297 L N 4.194 125.258 121.223 -0.265 0.000 2.406 297 L HA 0.518 4.858 4.340 0.001 0.000 0.270 297 L C -0.116 176.630 176.870 -0.206 0.000 0.982 297 L CA -0.417 54.355 54.840 -0.113 0.000 0.843 297 L CB 1.035 43.025 42.059 -0.115 0.000 1.225 297 L HN 0.670 nan 8.230 nan 0.000 0.412 298 H N 3.170 122.328 119.070 0.147 0.000 2.827 298 H HA 0.261 4.818 4.556 0.001 0.000 0.269 298 H C -1.714 173.711 175.328 0.162 0.000 1.031 298 H CA -0.222 55.904 56.048 0.130 0.000 1.202 298 H CB 0.614 30.430 29.762 0.090 0.000 1.511 298 H HN 0.501 nan 8.280 nan 0.000 0.517 299 P HA 0.313 nan 4.420 nan 0.000 0.241 299 P C -0.269 177.261 177.300 0.382 0.000 1.696 299 P CA -0.440 62.849 63.100 0.314 0.000 1.175 299 P CB 0.678 32.556 31.700 0.295 0.000 1.551 300 R N 3.933 124.532 120.500 0.166 0.000 2.484 300 R HA 0.222 4.563 4.340 0.001 0.000 0.293 300 R C -1.759 174.602 176.300 0.100 0.000 1.023 300 R CA -0.917 55.226 56.100 0.071 0.000 1.037 300 R CB 0.034 30.336 30.300 0.003 0.000 0.951 300 R HN 0.419 nan 8.270 nan 0.000 0.418 301 P HA 0.179 nan 4.420 nan 0.000 0.279 301 P C -2.158 175.021 177.300 -0.201 0.000 1.252 301 P CA -1.700 61.414 63.100 0.025 0.000 0.811 301 P CB 0.765 32.557 31.700 0.153 0.000 1.035 302 P HA -0.127 nan 4.420 nan 0.000 0.221 302 P C 0.371 177.451 177.300 -0.367 0.000 1.145 302 P CA 1.310 64.153 63.100 -0.428 0.000 0.795 302 P CB -0.357 31.033 31.700 -0.516 0.000 0.775 303 Y N 0.335 120.593 120.300 -0.071 0.000 3.180 303 Y HA 0.213 4.764 4.550 0.001 0.000 0.386 303 Y C 0.982 176.946 175.900 0.108 0.000 1.054 303 Y CA -0.615 57.450 58.100 -0.058 0.000 2.020 303 Y CB -1.313 36.998 38.460 -0.247 0.000 2.171 303 Y HN -0.118 nan 8.280 nan 0.000 0.415 304 L N 1.140 122.479 121.223 0.193 0.000 2.333 304 L HA 0.551 4.892 4.340 0.001 0.000 0.269 304 L C -2.329 174.637 176.870 0.160 0.000 1.010 304 L CA -2.628 52.306 54.840 0.156 0.000 0.818 304 L CB 1.716 43.845 42.059 0.118 0.000 1.306 304 L HN -0.022 nan 8.230 nan 0.000 0.430 305 P HA 0.045 nan 4.420 nan 0.000 0.268 305 P C -0.153 177.215 177.300 0.113 0.000 1.208 305 P CA 0.091 63.230 63.100 0.066 0.000 0.777 305 P CB 0.428 32.068 31.700 -0.101 0.000 0.875 306 L N 0.486 121.775 121.223 0.109 0.000 2.872 306 L HA 0.312 4.653 4.340 0.001 0.000 0.245 306 L C 1.094 178.036 176.870 0.120 0.000 1.211 306 L CA -0.240 54.668 54.840 0.113 0.000 1.013 306 L CB -0.432 41.666 42.059 0.066 0.000 1.326 306 L HN 0.345 nan 8.230 nan 0.000 0.525 307 A N 0.210 123.112 122.820 0.138 0.000 2.346 307 A HA 0.625 4.946 4.320 0.001 0.000 0.255 307 A C 0.009 177.643 177.584 0.083 0.000 1.113 307 A CA -0.053 52.055 52.037 0.118 0.000 0.798 307 A CB 0.525 19.614 19.000 0.148 0.000 1.073 307 A HN 0.036 nan 8.150 nan 0.000 0.502 308 V N -1.026 118.840 119.914 -0.080 0.000 3.012 308 V HA 0.405 4.526 4.120 0.001 0.000 0.307 308 V C -2.852 172.957 176.094 -0.475 0.000 1.166 308 V CA -1.911 60.116 62.300 -0.455 0.000 0.974 308 V CB 1.757 33.406 31.823 -0.290 0.000 1.040 308 V HN 0.725 nan 8.190 nan 0.000 0.428 309 P HA 0.035 nan 4.420 nan 0.000 0.261 309 P C 0.805 177.957 177.300 -0.247 0.000 1.183 309 P CA 0.496 63.251 63.100 -0.576 0.000 0.761 309 P CB 0.586 31.794 31.700 -0.819 0.000 0.785 310 E N 3.541 123.703 120.200 -0.064 0.000 2.130 310 E HA -0.267 4.084 4.350 0.001 0.000 0.196 310 E C 1.033 177.594 176.600 -0.065 0.000 0.998 310 E CA 1.465 57.840 56.400 -0.042 0.000 0.806 310 E CB -0.022 29.686 29.700 0.012 0.000 0.738 310 E HN 0.526 nan 8.360 nan 0.000 0.459 311 D N -0.255 120.104 120.400 -0.070 0.000 2.363 311 D HA -0.127 4.514 4.640 0.001 0.000 0.226 311 D C 1.635 177.881 176.300 -0.091 0.000 1.020 311 D CA 0.403 54.366 54.000 -0.062 0.000 0.892 311 D CB 0.102 40.876 40.800 -0.043 0.000 0.900 311 D HN 0.336 nan 8.370 nan 0.000 0.531 312 L N -0.286 120.850 121.223 -0.146 0.000 2.858 312 L HA 0.310 4.651 4.340 0.001 0.000 0.251 312 L C 2.194 178.956 176.870 -0.180 0.000 1.149 312 L CA 0.115 54.850 54.840 -0.174 0.000 0.955 312 L CB 0.456 42.365 42.059 -0.251 0.000 1.289 312 L HN -0.030 nan 8.230 nan 0.000 0.542 313 A N 0.352 123.084 122.820 -0.146 0.000 1.840 313 A HA -0.164 4.156 4.320 0.001 0.000 0.214 313 A C 1.738 179.265 177.584 -0.094 0.000 1.198 313 A CA 1.559 53.521 52.037 -0.126 0.000 0.608 313 A CB -0.309 18.636 19.000 -0.092 0.000 0.839 313 A HN 0.271 nan 8.150 nan 0.000 0.443 314 D N -0.145 120.216 120.400 -0.065 0.000 2.160 314 D HA -0.210 4.431 4.640 0.001 0.000 0.189 314 D C 2.110 178.385 176.300 -0.041 0.000 1.003 314 D CA 1.705 55.681 54.000 -0.040 0.000 0.846 314 D CB -0.449 40.334 40.800 -0.027 0.000 0.949 314 D HN 0.424 nan 8.370 nan 0.000 0.446 315 R N 0.055 120.519 120.500 -0.061 0.000 2.103 315 R HA -0.102 4.238 4.340 0.001 0.000 0.242 315 R C 2.658 178.879 176.300 -0.132 0.000 1.142 315 R CA 0.769 56.827 56.100 -0.069 0.000 0.960 315 R CB -0.392 29.847 30.300 -0.101 0.000 0.858 315 R HN 0.251 nan 8.270 nan 0.000 0.439 316 L N -0.236 120.865 121.223 -0.205 0.000 2.044 316 L HA -0.126 4.215 4.340 0.001 0.000 0.205 316 L C 2.476 179.273 176.870 -0.122 0.000 1.075 316 L CA 0.766 55.433 54.840 -0.288 0.000 0.747 316 L CB -0.464 41.379 42.059 -0.360 0.000 0.903 316 L HN 0.101 nan 8.230 nan 0.000 0.435 317 V N 0.129 120.006 119.914 -0.061 0.000 2.568 317 V HA -0.308 3.812 4.120 0.001 0.000 0.253 317 V C 2.641 178.748 176.094 0.023 0.000 1.072 317 V CA 1.838 64.138 62.300 -0.001 0.000 1.084 317 V CB -0.447 31.377 31.823 0.002 0.000 0.676 317 V HN 0.425 nan 8.190 nan 0.000 0.469 318 R N -1.078 119.439 120.500 0.028 0.000 2.148 318 R HA -0.041 4.300 4.340 0.001 0.000 0.227 318 R C 1.817 178.200 176.300 0.139 0.000 1.103 318 R CA 1.727 57.878 56.100 0.085 0.000 0.983 318 R CB 0.070 30.454 30.300 0.139 0.000 0.874 318 R HN 0.530 nan 8.270 nan 0.000 0.451 319 V N -1.331 118.630 119.914 0.079 0.000 3.570 319 V HA 0.121 4.241 4.120 0.001 0.000 0.257 319 V C 0.226 176.353 176.094 0.056 0.000 1.272 319 V CA 0.208 62.550 62.300 0.069 0.000 1.079 319 V CB 0.369 32.134 31.823 -0.097 0.000 0.829 319 V HN 0.251 nan 8.190 nan 0.000 0.454 320 H N -0.529 118.501 119.070 -0.066 0.000 2.759 320 H HA 0.361 4.917 4.556 0.001 0.000 0.354 320 H C 0.982 176.325 175.328 0.025 0.000 1.074 320 H CA 0.383 56.404 56.048 -0.044 0.000 1.226 320 H CB 2.549 32.218 29.762 -0.154 0.000 1.648 320 H HN 0.123 nan 8.280 nan 0.000 0.529 321 G N 2.100 110.723 108.800 -0.296 0.000 2.470 321 G HA2 -0.167 3.793 3.960 0.001 0.000 0.220 321 G HA3 -0.167 3.793 3.960 0.001 0.000 0.220 321 G C 0.279 175.258 174.900 0.130 0.000 1.121 321 G CA 0.659 45.730 45.100 -0.048 0.000 0.766 321 G HN 0.570 nan 8.290 nan 0.000 0.553 322 D N -1.402 119.196 120.400 0.330 0.000 2.668 322 D HA 0.258 4.899 4.640 0.001 0.000 0.247 322 D C -1.967 174.582 176.300 0.414 0.000 1.268 322 D CA -1.523 52.702 54.000 0.375 0.000 0.842 322 D CB 1.298 42.296 40.800 0.331 0.000 1.399 322 D HN -0.068 nan 8.370 nan 0.000 0.530 323 P HA -0.106 nan 4.420 nan 0.000 0.218 323 P C 1.331 178.727 177.300 0.160 0.000 1.148 323 P CA 1.208 64.381 63.100 0.120 0.000 0.822 323 P CB 0.308 32.026 31.700 0.030 0.000 0.784 324 A N -0.184 122.724 122.820 0.147 0.000 1.884 324 A HA -0.235 4.086 4.320 0.001 0.000 0.219 324 A C 2.251 179.913 177.584 0.131 0.000 1.197 324 A CA 2.803 54.936 52.037 0.160 0.000 0.637 324 A CB -1.884 17.201 19.000 0.140 0.000 0.827 324 A HN 0.131 nan 8.150 nan 0.000 0.450 325 V N -3.082 116.830 119.914 -0.003 0.000 2.667 325 V HA -0.191 3.930 4.120 0.001 0.000 0.252 325 V C 2.093 178.073 176.094 -0.190 0.000 1.065 325 V CA 1.422 63.565 62.300 -0.262 0.000 1.083 325 V CB -1.221 30.259 31.823 -0.572 0.000 0.692 325 V HN 0.796 nan 8.190 nan 0.000 0.468 326 W N 0.049 121.164 121.300 -0.309 0.000 2.381 326 W HA -0.121 4.540 4.660 0.001 0.000 0.301 326 W C 2.464 178.879 176.519 -0.174 0.000 1.205 326 W CA 1.449 58.541 57.345 -0.422 0.000 1.285 326 W CB -0.192 28.803 29.460 -0.775 0.000 1.133 326 W HN 0.359 nan 8.180 nan 0.000 0.521 327 W N 0.417 121.676 121.300 -0.068 0.000 2.353 327 W HA -0.261 4.400 4.660 0.001 0.000 0.319 327 W C 1.890 178.265 176.519 -0.240 0.000 1.207 327 W CA 1.852 59.107 57.345 -0.150 0.000 1.291 327 W CB -0.725 28.716 29.460 -0.031 0.000 1.159 327 W HN -0.327 nan 8.180 nan 0.000 0.478 328 V N 1.923 121.675 119.914 -0.271 0.000 2.439 328 V HA -0.373 3.747 4.120 0.001 0.000 0.253 328 V C 2.523 178.397 176.094 -0.366 0.000 1.074 328 V CA 2.569 64.640 62.300 -0.382 0.000 1.076 328 V CB -1.105 30.552 31.823 -0.278 0.000 0.664 328 V HN 0.418 nan 8.190 nan 0.000 0.461 329 S N -1.667 113.767 115.700 -0.444 0.000 2.489 329 S HA -0.129 4.342 4.470 0.001 0.000 0.228 329 S C 1.783 176.026 174.600 -0.594 0.000 0.995 329 S CA 0.385 58.310 58.200 -0.458 0.000 0.934 329 S CB -0.150 62.757 63.200 -0.487 0.000 0.771 329 S HN 0.511 nan 8.310 nan 0.000 0.522 330 Q N 1.173 120.466 119.800 -0.844 0.000 2.050 330 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 330 Q C 1.724 177.161 176.000 -0.939 0.000 0.980 330 Q CA 1.460 56.668 55.803 -0.992 0.000 0.840 330 Q CB -0.787 27.201 28.738 -1.250 0.000 0.898 330 Q HN 0.708 nan 8.270 nan 0.000 0.424 331 F N -0.151 119.334 119.950 -0.775 0.000 2.171 331 F HA -0.149 4.378 4.527 0.001 0.000 0.300 331 F C 2.432 178.026 175.800 -0.344 0.000 1.090 331 F CA 0.616 58.207 58.000 -0.681 0.000 1.293 331 F CB -0.654 37.909 39.000 -0.729 0.000 1.013 331 F HN -0.143 nan 8.300 nan 0.000 0.486 332 V N 0.306 120.141 119.914 -0.132 0.000 2.407 332 V HA -0.294 3.826 4.120 0.001 0.000 0.248 332 V C 2.485 178.507 176.094 -0.120 0.000 1.055 332 V CA 1.828 64.081 62.300 -0.080 0.000 1.049 332 V CB -0.614 31.164 31.823 -0.075 0.000 0.662 332 V HN 0.301 nan 8.190 nan 0.000 0.455 333 K N -0.636 119.636 120.400 -0.215 0.000 2.002 333 K HA -0.243 4.077 4.320 0.001 0.000 0.209 333 K C 2.273 178.797 176.600 -0.126 0.000 1.048 333 K CA 2.084 58.251 56.287 -0.200 0.000 0.930 333 K CB -0.350 31.981 32.500 -0.282 0.000 0.714 333 K HN 0.500 nan 8.250 nan 0.000 0.438 334 Y N 1.752 121.901 120.300 -0.252 0.000 2.114 334 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 334 Y C 2.062 177.964 175.900 0.003 0.000 1.143 334 Y CA 1.746 59.758 58.100 -0.148 0.000 1.135 334 Y CB -0.316 38.005 38.460 -0.232 0.000 0.980 334 Y HN 0.020 nan 8.280 nan 0.000 0.499 335 L N -0.314 121.053 121.223 0.240 0.000 1.997 335 L HA -0.281 4.060 4.340 0.001 0.000 0.216 335 L C 2.278 179.179 176.870 0.052 0.000 1.074 335 L CA 1.848 56.822 54.840 0.224 0.000 0.763 335 L CB -0.622 41.539 42.059 0.170 0.000 0.890 335 L HN 0.283 nan 8.230 nan 0.000 0.434 336 I N -0.405 120.097 120.570 -0.114 0.000 3.680 336 I HA -0.040 4.130 4.170 0.001 0.000 0.306 336 I C 0.921 176.942 176.117 -0.160 0.000 1.260 336 I CA 0.096 61.199 61.300 -0.328 0.000 1.201 336 I CB -0.242 37.638 38.000 -0.201 0.000 1.009 336 I HN 0.052 nan 8.210 nan 0.000 0.467 337 R N 2.946 123.381 120.500 -0.107 0.000 2.502 337 R HA 0.087 4.428 4.340 0.001 0.000 0.292 337 R C -2.197 174.112 176.300 0.014 0.000 0.998 337 R CA -1.149 54.899 56.100 -0.086 0.000 1.056 337 R CB -0.368 29.833 30.300 -0.165 0.000 0.939 337 R HN 0.123 nan 8.270 nan 0.000 0.411 338 P HA 0.030 nan 4.420 nan 0.000 0.282 338 P C -0.805 176.304 177.300 -0.319 0.000 1.249 338 P CA -0.515 62.461 63.100 -0.207 0.000 0.806 338 P CB 0.873 32.364 31.700 -0.348 0.000 0.984 339 Q N 2.848 122.358 119.800 -0.483 0.000 2.349 339 Q HA 0.013 4.353 4.340 0.001 0.000 0.287 339 Q C -1.412 174.281 176.000 -0.512 0.000 1.044 339 Q CA -1.043 54.494 55.803 -0.443 0.000 0.918 339 Q CB -0.409 28.052 28.738 -0.462 0.000 1.242 339 Q HN 0.350 nan 8.270 nan 0.000 0.405 340 P HA -0.216 nan 4.420 nan 0.000 0.217 340 P C 1.205 178.343 177.300 -0.270 0.000 1.148 340 P CA 1.620 64.585 63.100 -0.225 0.000 0.834 340 P CB -0.229 31.414 31.700 -0.095 0.000 0.783 341 W N -0.572 120.541 121.300 -0.312 0.000 2.388 341 W HA -0.077 4.584 4.660 0.001 0.000 0.294 341 W C 1.362 177.529 176.519 -0.587 0.000 1.212 341 W CA 0.260 57.350 57.345 -0.425 0.000 1.271 341 W CB -1.592 27.571 29.460 -0.494 0.000 1.126 341 W HN -0.102 nan 8.180 nan 0.000 0.535 342 L N 1.898 122.031 121.223 -1.816 0.000 2.056 342 L HA -0.117 4.224 4.340 0.001 0.000 0.207 342 L C 2.647 178.996 176.870 -0.868 0.000 1.078 342 L CA 2.072 55.845 54.840 -1.779 0.000 0.749 342 L CB -1.112 39.886 42.059 -1.768 0.000 0.901 342 L HN -0.019 nan 8.230 nan 0.000 0.433 343 E N -0.252 119.569 120.200 -0.631 0.000 2.070 343 E HA -0.316 4.035 4.350 0.001 0.000 0.197 343 E C 2.119 178.545 176.600 -0.289 0.000 1.004 343 E CA 1.849 58.014 56.400 -0.391 0.000 0.805 343 E CB -0.122 29.405 29.700 -0.288 0.000 0.744 343 E HN 0.527 nan 8.360 nan 0.000 0.451 344 K N 0.570 120.822 120.400 -0.247 0.000 2.228 344 K HA -0.120 4.201 4.320 0.001 0.000 0.202 344 K C 1.737 178.283 176.600 -0.089 0.000 1.051 344 K CA 0.856 57.070 56.287 -0.121 0.000 0.960 344 K CB 0.173 32.639 32.500 -0.058 0.000 0.743 344 K HN -0.047 nan 8.250 nan 0.000 0.458 345 E N 1.267 121.366 120.200 -0.168 0.000 2.072 345 E HA -0.140 4.211 4.350 0.001 0.000 0.191 345 E C 2.119 178.718 176.600 -0.003 0.000 0.985 345 E CA 0.811 57.185 56.400 -0.042 0.000 0.801 345 E CB -0.063 29.555 29.700 -0.137 0.000 0.750 345 E HN 0.352 nan 8.360 nan 0.000 0.452 346 I N 1.415 121.881 120.570 -0.172 0.000 2.163 346 I HA -0.250 3.921 4.170 0.001 0.000 0.243 346 I C 2.177 178.238 176.117 -0.094 0.000 1.085 346 I CA 1.353 62.496 61.300 -0.261 0.000 1.347 346 I CB -0.987 36.673 38.000 -0.567 0.000 1.044 346 I HN 0.169 nan 8.210 nan 0.000 0.408 347 E N 0.667 120.827 120.200 -0.067 0.000 2.077 347 E HA -0.226 4.125 4.350 0.001 0.000 0.193 347 E C 1.966 178.620 176.600 0.088 0.000 0.989 347 E CA 1.415 57.827 56.400 0.020 0.000 0.800 347 E CB -0.044 29.658 29.700 0.003 0.000 0.746 347 E HN 0.658 nan 8.360 nan 0.000 0.452 348 E N 0.395 120.648 120.200 0.089 0.000 2.299 348 E HA 0.015 4.366 4.350 0.001 0.000 0.193 348 E C 1.989 178.685 176.600 0.159 0.000 0.998 348 E CA 0.660 57.132 56.400 0.119 0.000 0.851 348 E CB 0.043 29.810 29.700 0.111 0.000 0.795 348 E HN 0.137 nan 8.360 nan 0.000 0.492 349 A N 1.878 124.819 122.820 0.202 0.000 1.930 349 A HA -0.106 4.215 4.320 0.001 0.000 0.217 349 A C 2.378 180.152 177.584 0.317 0.000 1.175 349 A CA 1.729 53.929 52.037 0.271 0.000 0.627 349 A CB -0.937 18.273 19.000 0.350 0.000 0.815 349 A HN 0.231 nan 8.150 nan 0.000 0.443 350 T N -0.076 114.725 114.554 0.412 0.000 2.607 350 T HA -0.219 4.132 4.350 0.001 0.000 0.267 350 T C 1.999 176.835 174.700 0.226 0.000 1.049 350 T CA 2.011 64.333 62.100 0.370 0.000 1.162 350 T CB -0.222 68.873 68.868 0.378 0.000 0.863 350 T HN 0.585 nan 8.240 nan 0.000 0.424 351 K N 0.952 121.463 120.400 0.185 0.000 1.978 351 K HA -0.141 4.179 4.320 0.001 0.000 0.214 351 K C 2.403 179.072 176.600 0.116 0.000 1.049 351 K CA 1.657 58.026 56.287 0.138 0.000 0.939 351 K CB -0.176 32.393 32.500 0.115 0.000 0.721 351 K HN 0.143 nan 8.250 nan 0.000 0.441 352 K N 0.493 120.962 120.400 0.114 0.000 2.059 352 K HA -0.182 4.139 4.320 0.001 0.000 0.212 352 K C 1.900 178.547 176.600 0.078 0.000 1.050 352 K CA 1.861 58.204 56.287 0.094 0.000 0.927 352 K CB -0.150 32.410 32.500 0.101 0.000 0.714 352 K HN 0.212 nan 8.250 nan 0.000 0.447 353 L N -0.852 120.415 121.223 0.074 0.000 2.478 353 L HA 0.073 4.414 4.340 0.001 0.000 0.223 353 L C 1.408 178.311 176.870 0.055 0.000 1.140 353 L CA 0.597 55.464 54.840 0.045 0.000 0.842 353 L CB -0.044 42.006 42.059 -0.016 0.000 0.953 353 L HN 0.608 nan 8.230 nan 0.000 0.452 354 G N 0.126 108.973 108.800 0.078 0.000 2.176 354 G HA2 -0.356 3.605 3.960 0.001 0.000 0.253 354 G HA3 -0.356 3.605 3.960 0.001 0.000 0.253 354 G C 0.279 175.232 174.900 0.089 0.000 0.979 354 G CA -0.177 44.969 45.100 0.077 0.000 0.641 354 G HN 0.264 nan 8.290 nan 0.000 0.530 355 F N 2.076 121.981 119.950 -0.074 0.000 2.549 355 F HA 0.441 4.968 4.527 0.001 0.000 0.400 355 F C 0.651 176.438 175.800 -0.020 0.000 1.011 355 F CA 0.966 58.903 58.000 -0.104 0.000 1.148 355 F CB 0.302 39.132 39.000 -0.283 0.000 0.993 355 F HN 0.122 nan 8.300 nan 0.000 0.540 356 K N 4.809 124.914 120.400 -0.492 0.000 2.543 356 K HA 0.240 4.561 4.320 0.001 0.000 0.255 356 K C -1.432 174.933 176.600 -0.392 0.000 0.934 356 K CA -0.946 55.191 56.287 -0.250 0.000 0.810 356 K CB 1.232 33.685 32.500 -0.078 0.000 1.315 356 K HN 0.623 nan 8.250 nan 0.000 0.433 357 H N 2.055 121.044 119.070 -0.135 0.000 2.582 357 H HA 0.256 4.813 4.556 0.001 0.000 0.345 357 H C -2.065 173.258 175.328 -0.008 0.000 1.104 357 H CA -0.886 55.116 56.048 -0.077 0.000 1.390 357 H CB 0.671 30.433 29.762 0.000 0.000 1.461 357 H HN 0.279 nan 8.280 nan 0.000 0.551 358 P HA 0.247 nan 4.420 nan 0.000 0.288 358 P C -1.286 176.085 177.300 0.118 0.000 1.267 358 P CA -0.606 62.604 63.100 0.183 0.000 0.815 358 P CB 1.376 33.214 31.700 0.231 0.000 0.989 359 V N 0.734 120.654 119.914 0.010 0.000 2.888 359 V HA 0.549 4.670 4.120 0.001 0.000 0.309 359 V C -0.385 175.732 176.094 0.039 0.000 1.114 359 V CA -0.777 61.522 62.300 -0.002 0.000 0.940 359 V CB 2.153 33.782 31.823 -0.323 0.000 1.021 359 V HN 0.354 nan 8.190 nan 0.000 0.426 360 I N 2.469 123.102 120.570 0.105 0.000 2.378 360 I HA 0.625 4.796 4.170 0.001 0.000 0.291 360 I C 0.882 177.112 176.117 0.187 0.000 0.992 360 I CA -0.463 60.890 61.300 0.090 0.000 1.154 360 I CB 1.935 39.927 38.000 -0.014 0.000 1.315 360 I HN 0.896 nan 8.210 nan 0.000 0.448 361 G N 5.966 114.880 108.800 0.190 0.000 2.349 361 G HA2 0.482 4.442 3.960 0.001 0.000 0.281 361 G HA3 0.482 4.442 3.960 0.001 0.000 0.281 361 G C -0.505 174.519 174.900 0.206 0.000 1.182 361 G CA -0.159 45.091 45.100 0.250 0.000 0.899 361 G HN 0.364 nan 8.290 nan 0.000 0.455 362 V N 3.836 123.884 119.914 0.224 0.000 2.448 362 V HA 0.398 4.519 4.120 0.001 0.000 0.295 362 V C -0.356 175.829 176.094 0.152 0.000 1.025 362 V CA -0.924 61.467 62.300 0.153 0.000 0.859 362 V CB 1.590 33.457 31.823 0.074 0.000 0.988 362 V HN 0.856 nan 8.190 nan 0.000 0.431 363 H N 4.131 123.212 119.070 0.018 0.000 2.800 363 H HA 0.561 5.118 4.556 0.001 0.000 0.322 363 H C -1.778 173.502 175.328 -0.081 0.000 0.979 363 H CA -0.425 55.629 56.048 0.010 0.000 1.277 363 H CB 2.082 31.907 29.762 0.105 0.000 1.484 363 H HN 0.482 nan 8.280 nan 0.000 0.512 364 V N 6.836 126.379 119.914 -0.618 0.000 2.277 364 V HA 0.250 4.370 4.120 0.001 0.000 0.269 364 V C 0.545 176.372 176.094 -0.446 0.000 1.036 364 V CA -0.660 61.306 62.300 -0.557 0.000 0.821 364 V CB 0.717 32.183 31.823 -0.595 0.000 1.052 364 V HN 0.599 nan 8.190 nan 0.000 0.462 365 R N 3.767 124.080 120.500 -0.311 0.000 2.210 365 R HA 0.525 4.866 4.340 0.001 0.000 0.338 365 R C 0.079 176.379 176.300 0.000 0.000 1.062 365 R CA -0.197 55.824 56.100 -0.132 0.000 0.902 365 R CB 0.440 30.757 30.300 0.029 0.000 1.050 365 R HN 0.664 nan 8.270 nan 0.000 0.461 366 R N 1.088 121.580 120.500 -0.012 0.000 3.024 366 R HA 0.413 4.754 4.340 0.001 0.000 0.224 366 R C -0.102 176.231 176.300 0.055 0.000 1.490 366 R CA 0.297 56.408 56.100 0.019 0.000 1.057 366 R CB 0.683 30.954 30.300 -0.048 0.000 1.723 366 R HN 0.801 nan 8.270 nan 0.000 0.520 374 A N 0.869 123.727 122.820 0.065 0.000 2.521 374 A HA 0.504 4.825 4.320 0.001 0.000 0.237 374 A C 0.248 177.895 177.584 0.105 0.000 1.087 374 A CA 0.976 53.069 52.037 0.092 0.000 0.777 374 A CB 0.125 19.153 19.000 0.047 0.000 1.035 374 A HN 0.900 nan 8.150 nan 0.000 0.510 375 A N 0.220 123.124 122.820 0.140 0.000 1.922 375 A HA 0.498 4.819 4.320 0.001 0.000 0.272 375 A C -1.063 176.455 177.584 -0.111 0.000 1.356 375 A CA -0.501 51.575 52.037 0.064 0.000 1.041 375 A CB -0.470 18.503 19.000 -0.045 0.000 1.197 375 A HN 1.087 nan 8.150 nan 0.000 0.533 376 F N 1.528 121.509 119.950 0.051 0.000 2.708 376 F HA 0.532 5.059 4.527 0.001 0.000 0.344 376 F C 0.530 176.378 175.800 0.080 0.000 1.447 376 F CA -0.137 57.870 58.000 0.010 0.000 1.140 376 F CB 0.216 39.217 39.000 0.001 0.000 1.657 376 F HN 0.761 nan 8.300 nan 0.000 0.598 377 H N -1.227 117.885 119.070 0.070 0.000 1.828 377 H HA 0.073 4.630 4.556 0.001 0.000 0.120 377 H C -2.320 173.166 175.328 0.263 0.000 1.214 377 H CA -0.069 56.094 56.048 0.192 0.000 0.860 377 H CB 0.154 30.022 29.762 0.178 0.000 0.458 377 H HN 0.078 nan 8.280 nan 0.000 0.226 378 P HA 0.072 nan 4.420 nan 0.000 0.274 378 P C 0.984 178.443 177.300 0.266 0.000 1.246 378 P CA 0.145 63.341 63.100 0.160 0.000 0.795 378 P CB 1.104 32.879 31.700 0.124 0.000 1.006 379 I N 0.576 121.279 120.570 0.221 0.000 2.454 379 I HA -0.253 3.918 4.170 0.001 0.000 0.254 379 I C 1.308 177.606 176.117 0.301 0.000 1.156 379 I CA 1.764 63.231 61.300 0.279 0.000 1.433 379 I CB 0.019 38.093 38.000 0.124 0.000 1.082 379 I HN 0.355 nan 8.210 nan 0.000 0.432 380 E N 0.725 121.074 120.200 0.249 0.000 2.077 380 E HA -0.287 4.064 4.350 0.001 0.000 0.193 380 E C 1.965 178.660 176.600 0.158 0.000 0.989 380 E CA 1.310 57.858 56.400 0.247 0.000 0.800 380 E CB -0.222 29.596 29.700 0.197 0.000 0.746 380 E HN 0.459 nan 8.360 nan 0.000 0.452 381 E N -0.674 119.592 120.200 0.111 0.000 2.171 381 E HA -0.235 4.116 4.350 0.001 0.000 0.197 381 E C 1.446 178.081 176.600 0.058 0.000 0.997 381 E CA 1.082 57.499 56.400 0.029 0.000 0.810 381 E CB -0.049 29.616 29.700 -0.059 0.000 0.738 381 E HN 0.398 nan 8.360 nan 0.000 0.467 382 Y N -0.833 119.548 120.300 0.134 0.000 2.184 382 Y HA -0.093 4.458 4.550 0.001 0.000 0.290 382 Y C 2.298 178.259 175.900 0.101 0.000 1.129 382 Y CA 0.737 58.919 58.100 0.136 0.000 1.144 382 Y CB -0.038 38.455 38.460 0.055 0.000 0.995 382 Y HN 0.086 nan 8.280 nan 0.000 0.513 383 M N -0.856 118.821 119.600 0.129 0.000 2.562 383 M HA -0.101 4.379 4.480 0.001 0.000 0.257 383 M C 2.014 178.304 176.300 -0.016 0.000 1.099 383 M CA 0.567 55.806 55.300 -0.102 0.000 1.099 383 M CB -0.724 31.543 32.600 -0.555 0.000 1.427 383 M HN 0.208 nan 8.290 nan 0.000 0.489 384 V N 0.093 120.010 119.914 0.005 0.000 2.295 384 V HA -0.288 3.832 4.120 0.001 0.000 0.246 384 V C 1.963 177.946 176.094 -0.185 0.000 1.049 384 V CA 2.011 64.240 62.300 -0.118 0.000 1.024 384 V CB -0.551 31.131 31.823 -0.235 0.000 0.648 384 V HN 0.454 nan 8.190 nan 0.000 0.447 385 H N -1.369 117.712 119.070 0.018 0.000 2.462 385 H HA -0.030 4.527 4.556 0.001 0.000 0.292 385 H C 2.010 177.386 175.328 0.080 0.000 1.049 385 H CA 1.354 57.411 56.048 0.015 0.000 1.334 385 H CB -0.167 29.617 29.762 0.038 0.000 1.404 385 H HN 0.305 nan 8.280 nan 0.000 0.544 386 V N 0.598 120.637 119.914 0.209 0.000 2.358 386 V HA -0.200 3.920 4.120 0.001 0.000 0.246 386 V C 2.361 178.636 176.094 0.302 0.000 1.047 386 V CA 1.944 64.368 62.300 0.207 0.000 1.035 386 V CB -0.242 31.635 31.823 0.089 0.000 0.658 386 V HN 0.344 nan 8.190 nan 0.000 0.452 387 E N 0.738 121.093 120.200 0.259 0.000 2.046 387 E HA -0.211 4.140 4.350 0.001 0.000 0.190 387 E C 2.202 178.890 176.600 0.147 0.000 0.982 387 E CA 1.672 58.253 56.400 0.301 0.000 0.800 387 E CB -0.298 29.535 29.700 0.222 0.000 0.756 387 E HN 0.626 nan 8.360 nan 0.000 0.449 388 E N -0.989 119.230 120.200 0.031 0.000 2.049 388 E HA -0.317 4.034 4.350 0.001 0.000 0.198 388 E C 2.004 178.537 176.600 -0.111 0.000 1.007 388 E CA 1.661 58.022 56.400 -0.066 0.000 0.809 388 E CB -0.277 29.356 29.700 -0.111 0.000 0.749 388 E HN 0.435 nan 8.360 nan 0.000 0.450 389 H N -1.232 117.689 119.070 -0.249 0.000 2.389 389 H HA -0.082 4.475 4.556 0.001 0.000 0.299 389 H C 1.724 176.867 175.328 -0.307 0.000 1.081 389 H CA 1.876 57.644 56.048 -0.467 0.000 1.345 389 H CB -0.158 29.044 29.762 -0.933 0.000 1.393 389 H HN 0.178 nan 8.280 nan 0.000 0.520 390 F N 0.588 120.521 119.950 -0.029 0.000 2.134 390 F HA -0.227 4.300 4.527 0.001 0.000 0.299 390 F C 2.712 178.440 175.800 -0.120 0.000 1.097 390 F CA 1.327 59.306 58.000 -0.035 0.000 1.264 390 F CB -0.138 38.894 39.000 0.053 0.000 1.001 390 F HN 0.246 nan 8.300 nan 0.000 0.479 391 Q N -0.054 119.789 119.800 0.072 0.000 2.029 391 Q HA -0.306 4.035 4.340 0.001 0.000 0.209 391 Q C 2.200 178.127 176.000 -0.121 0.000 0.999 391 Q CA 2.176 57.956 55.803 -0.039 0.000 0.857 391 Q CB -0.633 28.047 28.738 -0.096 0.000 0.926 391 Q HN 0.398 nan 8.270 nan 0.000 0.415 392 L N 0.576 121.659 121.223 -0.233 0.000 2.013 392 L HA -0.218 4.123 4.340 0.001 0.000 0.212 392 L C 2.042 178.703 176.870 -0.349 0.000 1.073 392 L CA 1.651 56.293 54.840 -0.330 0.000 0.753 392 L CB -0.377 41.391 42.059 -0.485 0.000 0.890 392 L HN 0.231 nan 8.230 nan 0.000 0.432 393 L N -0.705 120.285 121.223 -0.388 0.000 2.131 393 L HA -0.192 4.148 4.340 0.001 0.000 0.210 393 L C 2.631 179.423 176.870 -0.130 0.000 1.092 393 L CA 1.079 55.751 54.840 -0.280 0.000 0.759 393 L CB -0.847 41.097 42.059 -0.192 0.000 0.903 393 L HN 0.423 nan 8.230 nan 0.000 0.435 394 A N -0.021 122.762 122.820 -0.062 0.000 2.070 394 A HA -0.180 4.141 4.320 0.001 0.000 0.220 394 A C 2.307 179.874 177.584 -0.028 0.000 1.159 394 A CA 1.134 53.160 52.037 -0.019 0.000 0.656 394 A CB -0.427 18.573 19.000 0.001 0.000 0.800 394 A HN 0.356 nan 8.150 nan 0.000 0.453 395 R N -0.440 120.023 120.500 -0.061 0.000 2.148 395 R HA -0.108 4.232 4.340 0.001 0.000 0.227 395 R C 1.821 178.116 176.300 -0.008 0.000 1.103 395 R CA 1.500 57.579 56.100 -0.035 0.000 0.983 395 R CB -0.169 30.095 30.300 -0.060 0.000 0.874 395 R HN 0.760 nan 8.270 nan 0.000 0.451 396 R N 0.228 120.692 120.500 -0.059 0.000 2.476 396 R HA 0.267 4.607 4.340 0.001 0.000 0.276 396 R C 0.486 176.807 176.300 0.035 0.000 0.941 396 R CA -0.019 56.087 56.100 0.010 0.000 1.088 396 R CB 0.543 30.748 30.300 -0.159 0.000 1.216 396 R HN 0.065 nan 8.270 nan 0.000 0.533 397 M N -0.225 119.381 119.600 0.010 0.000 2.694 397 M HA 0.231 4.712 4.480 0.001 0.000 0.276 397 M C -1.992 174.321 176.300 0.021 0.000 1.167 397 M CA -1.017 54.298 55.300 0.025 0.000 0.849 397 M CB 2.151 34.761 32.600 0.016 0.000 1.705 397 M HN -0.024 nan 8.290 nan 0.000 0.504 398 Q N 1.993 121.808 119.800 0.025 0.000 2.295 398 Q HA 0.434 4.775 4.340 0.001 0.000 0.259 398 Q C -1.055 174.956 176.000 0.019 0.000 0.976 398 Q CA -0.484 55.328 55.803 0.016 0.000 0.923 398 Q CB 1.473 30.217 28.738 0.011 0.000 1.185 398 Q HN 0.610 nan 8.270 nan 0.000 0.410 399 V N 5.592 125.512 119.914 0.011 0.000 2.313 399 V HA -0.068 4.052 4.120 0.001 0.000 0.252 399 V C 1.103 177.166 176.094 -0.051 0.000 1.112 399 V CA -0.138 62.163 62.300 0.002 0.000 0.984 399 V CB -0.007 31.820 31.823 0.006 0.000 1.157 399 V HN 0.847 nan 8.190 nan 0.000 0.493 400 D N 3.975 124.354 120.400 -0.035 0.000 2.137 400 D HA -0.188 4.452 4.640 0.001 0.000 0.189 400 D C 0.862 177.104 176.300 -0.098 0.000 0.998 400 D CA 1.366 55.335 54.000 -0.051 0.000 0.839 400 D CB 0.298 41.083 40.800 -0.026 0.000 0.962 400 D HN 0.452 nan 8.370 nan 0.000 0.446 401 K N 0.028 120.353 120.400 -0.125 0.000 2.513 401 K HA 0.257 4.577 4.320 0.001 0.000 0.251 401 K C -1.438 174.982 176.600 -0.300 0.000 0.939 401 K CA -0.637 55.535 56.287 -0.191 0.000 0.793 401 K CB 1.917 34.341 32.500 -0.127 0.000 1.241 401 K HN -0.163 nan 8.250 nan 0.000 0.431 402 K N 4.047 124.132 120.400 -0.525 0.000 2.315 402 K HA 0.214 4.534 4.320 0.001 0.000 0.291 402 K C -0.285 176.061 176.600 -0.423 0.000 1.074 402 K CA -0.209 55.519 56.287 -0.933 0.000 0.936 402 K CB 0.673 32.247 32.500 -1.542 0.000 1.049 402 K HN 0.351 nan 8.250 nan 0.000 0.471 403 R N 2.200 122.631 120.500 -0.114 0.000 2.294 403 R HA 0.320 4.660 4.340 0.001 0.000 0.319 403 R C -0.734 175.688 176.300 0.202 0.000 0.984 403 R CA -0.527 55.604 56.100 0.052 0.000 0.861 403 R CB 1.349 31.660 30.300 0.018 0.000 1.104 403 R HN 0.280 nan 8.270 nan 0.000 0.451 404 V N 4.310 124.223 119.914 -0.003 0.000 2.540 404 V HA 0.189 4.309 4.120 0.001 0.000 0.302 404 V C -1.064 175.125 176.094 0.159 0.000 1.035 404 V CA -0.849 61.487 62.300 0.061 0.000 0.873 404 V CB 1.669 33.423 31.823 -0.115 0.000 0.992 404 V HN 0.627 nan 8.190 nan 0.000 0.428 405 Y N 5.430 125.818 120.300 0.146 0.000 2.535 405 Y HA 0.467 5.018 4.550 0.001 0.000 0.349 405 Y C -0.148 175.864 175.900 0.187 0.000 0.992 405 Y CA -0.271 57.942 58.100 0.188 0.000 1.248 405 Y CB 0.776 39.401 38.460 0.275 0.000 1.124 405 Y HN 0.520 nan 8.280 nan 0.000 0.520 406 L N 6.206 127.313 121.223 -0.193 0.000 2.265 406 L HA 0.602 4.942 4.340 0.001 0.000 0.288 406 L C -0.528 176.196 176.870 -0.243 0.000 1.058 406 L CA -0.484 54.284 54.840 -0.120 0.000 0.809 406 L CB 0.483 42.486 42.059 -0.094 0.000 1.179 406 L HN 0.794 nan 8.230 nan 0.000 0.429 407 A N 3.815 126.652 122.820 0.029 0.000 2.273 407 A HA 0.750 5.071 4.320 0.001 0.000 0.315 407 A C -0.436 177.190 177.584 0.070 0.000 1.256 407 A CA -0.371 51.759 52.037 0.156 0.000 0.851 407 A CB 0.972 20.244 19.000 0.453 0.000 1.172 407 A HN 0.701 nan 8.150 nan 0.000 0.508 408 T N 0.191 114.739 114.554 -0.011 0.000 2.900 408 T HA 0.458 4.809 4.350 0.001 0.000 0.303 408 T C -0.463 174.218 174.700 -0.031 0.000 1.142 408 T CA -0.510 61.537 62.100 -0.087 0.000 1.007 408 T CB 1.688 70.476 68.868 -0.134 0.000 1.156 408 T HN 0.580 nan 8.240 nan 0.000 0.490 409 D N -0.212 120.165 120.400 -0.038 0.000 2.519 409 D HA 0.144 4.785 4.640 0.001 0.000 0.238 409 D C -0.313 175.968 176.300 -0.030 0.000 1.192 409 D CA -0.118 53.877 54.000 -0.009 0.000 0.835 409 D CB 0.060 40.870 40.800 0.015 0.000 0.975 409 D HN 0.473 nan 8.370 nan 0.000 0.490 410 D N 0.636 121.004 120.400 -0.054 0.000 2.323 410 D HA 0.114 4.755 4.640 0.001 0.000 0.242 410 D C -2.040 174.219 176.300 -0.068 0.000 1.347 410 D CA -1.529 52.435 54.000 -0.061 0.000 0.988 410 D CB 2.061 42.812 40.800 -0.081 0.000 1.314 410 D HN -0.135 nan 8.370 nan 0.000 0.564 411 P HA -0.082 nan 4.420 nan 0.000 0.226 411 P C 1.231 178.493 177.300 -0.064 0.000 1.153 411 P CA 0.524 63.590 63.100 -0.056 0.000 0.777 411 P CB 0.248 31.924 31.700 -0.040 0.000 0.794 412 S N -0.437 115.227 115.700 -0.061 0.000 2.428 412 S HA -0.106 4.365 4.470 0.001 0.000 0.230 412 S C 1.947 176.498 174.600 -0.081 0.000 1.014 412 S CA 0.541 58.704 58.200 -0.061 0.000 0.957 412 S CB -1.487 61.683 63.200 -0.049 0.000 0.784 412 S HN 0.025 nan 8.310 nan 0.000 0.499 413 L N 1.354 122.517 121.223 -0.101 0.000 2.056 413 L HA 0.128 4.469 4.340 0.001 0.000 0.207 413 L C 2.353 179.116 176.870 -0.179 0.000 1.078 413 L CA 1.409 56.169 54.840 -0.134 0.000 0.749 413 L CB -0.581 41.385 42.059 -0.155 0.000 0.901 413 L HN 0.390 nan 8.230 nan 0.000 0.433 414 L N -0.206 120.912 121.223 -0.175 0.000 2.127 414 L HA -0.266 4.075 4.340 0.001 0.000 0.211 414 L C 2.464 179.218 176.870 -0.194 0.000 1.089 414 L CA 2.178 56.890 54.840 -0.214 0.000 0.757 414 L CB -0.514 41.453 42.059 -0.154 0.000 0.899 414 L HN 0.473 nan 8.230 nan 0.000 0.434 415 K N 0.190 120.513 120.400 -0.128 0.000 2.031 415 K HA -0.235 4.086 4.320 0.001 0.000 0.205 415 K C 2.045 178.585 176.600 -0.100 0.000 1.049 415 K CA 1.556 57.787 56.287 -0.092 0.000 0.939 415 K CB -0.165 32.298 32.500 -0.061 0.000 0.717 415 K HN 0.367 nan 8.250 nan 0.000 0.438 416 E N 0.094 120.230 120.200 -0.106 0.000 2.038 416 E HA -0.246 4.105 4.350 0.001 0.000 0.195 416 E C 1.867 178.400 176.600 -0.112 0.000 1.000 416 E CA 1.310 57.656 56.400 -0.090 0.000 0.803 416 E CB -0.274 29.380 29.700 -0.077 0.000 0.750 416 E HN 0.423 nan 8.360 nan 0.000 0.448 417 A N 1.325 124.012 122.820 -0.222 0.000 1.873 417 A HA -0.281 4.040 4.320 0.001 0.000 0.218 417 A C 2.098 179.491 177.584 -0.317 0.000 1.193 417 A CA 2.247 54.059 52.037 -0.375 0.000 0.629 417 A CB -0.592 17.849 19.000 -0.933 0.000 0.826 417 A HN 0.228 nan 8.150 nan 0.000 0.447 418 K N -1.159 119.051 120.400 -0.316 0.000 2.103 418 K HA -0.101 4.219 4.320 0.001 0.000 0.207 418 K C 2.149 178.797 176.600 0.081 0.000 1.048 418 K CA 1.728 58.020 56.287 0.008 0.000 0.930 418 K CB -0.355 32.159 32.500 0.023 0.000 0.716 418 K HN 0.534 nan 8.250 nan 0.000 0.444 419 T N 1.137 115.693 114.554 0.003 0.000 2.612 419 T HA -0.106 4.244 4.350 0.001 0.000 0.259 419 T C 1.562 176.249 174.700 -0.022 0.000 1.065 419 T CA 1.196 63.294 62.100 -0.003 0.000 1.167 419 T CB -0.095 68.755 68.868 -0.029 0.000 0.863 419 T HN 0.196 nan 8.240 nan 0.000 0.407 420 K N 0.329 120.680 120.400 -0.081 0.000 2.173 420 K HA -0.135 4.186 4.320 0.001 0.000 0.207 420 K C 0.142 176.439 176.600 -0.504 0.000 1.046 420 K CA 1.355 57.460 56.287 -0.303 0.000 0.929 420 K CB -0.240 32.042 32.500 -0.363 0.000 0.720 420 K HN 0.489 nan 8.250 nan 0.000 0.453 421 Y N 0.276 120.700 120.300 0.205 0.000 2.747 421 Y HA 0.186 4.737 4.550 0.001 0.000 0.362 421 Y C -1.844 174.268 175.900 0.352 0.000 1.026 421 Y CA -2.260 56.052 58.100 0.353 0.000 1.135 421 Y CB 0.961 39.759 38.460 0.563 0.000 1.175 421 Y HN 0.002 nan 8.280 nan 0.000 0.643 422 P HA -0.077 nan 4.420 nan 0.000 0.233 422 P C 0.020 177.386 177.300 0.110 0.000 1.167 422 P CA 1.039 64.237 63.100 0.164 0.000 0.770 422 P CB 0.346 32.092 31.700 0.075 0.000 0.837 423 N N -0.858 117.904 118.700 0.103 0.000 2.120 423 N HA -0.159 4.581 4.740 0.001 0.000 0.188 423 N C 0.400 175.803 175.510 -0.177 0.000 1.024 423 N CA 0.988 53.994 53.050 -0.074 0.000 0.852 423 N CB -0.801 37.596 38.487 -0.150 0.000 1.003 423 N HN 0.241 nan 8.380 nan 0.000 0.424 424 Y N 0.651 120.915 120.300 -0.059 0.000 2.352 424 Y HA 0.192 4.743 4.550 0.001 0.000 0.326 424 Y C 0.247 175.951 175.900 -0.327 0.000 1.166 424 Y CA -0.915 56.995 58.100 -0.316 0.000 1.182 424 Y CB 1.076 39.187 38.460 -0.582 0.000 1.216 424 Y HN -0.048 nan 8.280 nan 0.000 0.474 425 E N 3.554 123.635 120.200 -0.197 0.000 2.115 425 E HA 0.308 4.658 4.350 0.001 0.000 0.282 425 E C -1.693 174.757 176.600 -0.250 0.000 0.987 425 E CA -0.388 55.937 56.400 -0.124 0.000 0.797 425 E CB 0.473 30.127 29.700 -0.078 0.000 1.086 425 E HN 0.434 nan 8.360 nan 0.000 0.397 426 F N 4.237 124.221 119.950 0.056 0.000 2.425 426 F HA 0.501 5.028 4.527 0.001 0.000 0.331 426 F C 0.326 176.114 175.800 -0.021 0.000 1.085 426 F CA -0.696 57.310 58.000 0.010 0.000 1.028 426 F CB 1.161 40.151 39.000 -0.017 0.000 1.177 426 F HN 0.341 nan 8.300 nan 0.000 0.487 427 I N 1.526 122.169 120.570 0.120 0.000 2.533 427 I HA 0.410 4.580 4.170 0.001 0.000 0.290 427 I C -0.820 175.172 176.117 -0.208 0.000 1.056 427 I CA -0.188 61.127 61.300 0.025 0.000 1.057 427 I CB 2.094 40.163 38.000 0.115 0.000 1.240 427 I HN 0.496 nan 8.210 nan 0.000 0.423 428 S N 3.095 118.686 115.700 -0.183 0.000 2.541 428 S HA 0.190 4.661 4.470 0.001 0.000 0.271 428 S C -1.243 173.312 174.600 -0.075 0.000 1.133 428 S CA -0.608 57.407 58.200 -0.308 0.000 0.876 428 S CB 2.102 65.177 63.200 -0.208 0.000 1.105 428 S HN 0.682 nan 8.310 nan 0.000 0.470 429 D N 1.836 122.247 120.400 0.019 0.000 2.346 429 D HA 0.142 4.783 4.640 0.001 0.000 0.267 429 D C 0.849 177.168 176.300 0.031 0.000 1.320 429 D CA 0.098 54.169 54.000 0.119 0.000 0.951 429 D CB 0.146 41.071 40.800 0.209 0.000 1.079 429 D HN 0.498 nan 8.370 nan 0.000 0.509 430 N N 1.104 119.816 118.700 0.020 0.000 2.415 430 N HA -0.048 4.693 4.740 0.001 0.000 0.174 430 N C 0.260 175.765 175.510 -0.007 0.000 1.048 430 N CA -0.115 52.934 53.050 -0.002 0.000 0.895 430 N CB -0.433 38.054 38.487 -0.000 0.000 1.036 430 N HN 0.269 nan 8.380 nan 0.000 0.449 431 S N 0.410 116.111 115.700 0.001 0.000 2.715 431 S HA -0.130 4.341 4.470 0.001 0.000 0.318 431 S C 0.845 175.407 174.600 -0.064 0.000 1.242 431 S CA -0.443 57.745 58.200 -0.021 0.000 1.044 431 S CB 0.127 63.314 63.200 -0.021 0.000 0.760 431 S HN 0.369 nan 8.310 nan 0.000 0.501 432 I N 1.976 122.512 120.570 -0.056 0.000 4.018 432 I HA 0.171 4.341 4.170 0.001 0.000 0.337 432 I C 0.432 176.498 176.117 -0.086 0.000 1.327 432 I CA 0.619 61.881 61.300 -0.064 0.000 1.100 432 I CB -0.344 37.636 38.000 -0.034 0.000 1.025 432 I HN 0.998 nan 8.210 nan 0.000 0.396 433 S N -1.915 113.726 115.700 -0.099 0.000 2.636 433 S HA 0.266 4.736 4.470 0.001 0.000 0.266 433 S C -1.253 173.296 174.600 -0.085 0.000 1.147 433 S CA -0.864 57.265 58.200 -0.119 0.000 0.815 433 S CB 0.181 63.373 63.200 -0.014 0.000 1.119 433 S HN 0.254 nan 8.310 nan 0.000 0.470 434 W N 0.913 122.263 121.300 0.084 0.000 2.042 434 W HA 0.384 5.045 4.660 0.001 0.000 0.358 434 W C 2.247 178.842 176.519 0.127 0.000 1.325 434 W CA 0.679 58.104 57.345 0.135 0.000 1.311 434 W CB 0.352 29.940 29.460 0.213 0.000 1.210 434 W HN 0.846 nan 8.180 nan 0.000 0.620 435 S N 1.133 117.128 115.700 0.491 0.000 2.345 435 S HA -0.031 4.439 4.470 0.001 0.000 0.220 435 S C 0.786 175.532 174.600 0.244 0.000 1.031 435 S CA 1.007 59.386 58.200 0.298 0.000 0.996 435 S CB -0.563 62.798 63.200 0.268 0.000 0.882 435 S HN 0.439 nan 8.310 nan 0.000 0.445 436 A N 0.629 123.633 122.820 0.308 0.000 2.269 436 A HA 0.599 4.920 4.320 0.001 0.000 0.302 436 A C 1.423 179.036 177.584 0.048 0.000 1.266 436 A CA 0.054 52.171 52.037 0.133 0.000 0.894 436 A CB 0.128 19.151 19.000 0.038 0.000 1.147 436 A HN 0.514 nan 8.150 nan 0.000 0.537 437 G N 2.270 111.072 108.800 0.005 0.000 2.679 437 G HA2 -0.355 3.606 3.960 0.001 0.000 0.222 437 G HA3 -0.355 3.606 3.960 0.001 0.000 0.222 437 G C 1.434 176.255 174.900 -0.131 0.000 1.164 437 G CA 1.625 46.707 45.100 -0.031 0.000 0.769 437 G HN 1.154 nan 8.290 nan 0.000 0.610 438 L N 0.605 121.661 121.223 -0.278 0.000 2.082 438 L HA -0.298 4.042 4.340 0.001 0.000 0.223 438 L C 2.525 179.063 176.870 -0.553 0.000 1.086 438 L CA 2.871 57.440 54.840 -0.453 0.000 0.793 438 L CB -1.229 40.482 42.059 -0.581 0.000 0.896 438 L HN 0.552 nan 8.230 nan 0.000 0.441 439 H N -1.021 117.870 119.070 -0.299 0.000 2.495 439 H HA 0.015 4.572 4.556 0.001 0.000 0.287 439 H C 1.724 176.930 175.328 -0.204 0.000 1.033 439 H CA 0.769 56.541 56.048 -0.460 0.000 1.307 439 H CB -0.128 29.319 29.762 -0.524 0.000 1.401 439 H HN 0.457 nan 8.280 nan 0.000 0.555 440 N N 0.790 119.585 118.700 0.158 0.000 2.519 440 N HA -0.106 4.635 4.740 0.001 0.000 0.186 440 N C 1.480 176.992 175.510 0.003 0.000 1.062 440 N CA 0.623 53.795 53.050 0.204 0.000 0.910 440 N CB -0.013 38.544 38.487 0.115 0.000 0.958 440 N HN 0.440 nan 8.380 nan 0.000 0.445 441 R N -0.253 120.129 120.500 -0.196 0.000 2.119 441 R HA 0.026 4.366 4.340 0.001 0.000 0.222 441 R C 1.604 177.767 176.300 -0.229 0.000 1.088 441 R CA 0.522 56.471 56.100 -0.252 0.000 0.984 441 R CB -0.104 29.989 30.300 -0.345 0.000 0.884 441 R HN 0.383 nan 8.270 nan 0.000 0.447 442 Y N 0.437 120.625 120.300 -0.187 0.000 2.181 442 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 442 Y C 1.332 177.200 175.900 -0.053 0.000 1.146 442 Y CA 0.919 58.897 58.100 -0.204 0.000 1.164 442 Y CB 0.034 38.181 38.460 -0.522 0.000 0.982 442 Y HN 0.031 nan 8.280 nan 0.000 0.515 443 T N -1.871 112.792 114.554 0.182 0.000 2.861 443 T HA 0.339 4.690 4.350 0.001 0.000 0.287 443 T C -0.889 173.881 174.700 0.116 0.000 1.003 443 T CA -1.087 61.127 62.100 0.189 0.000 0.977 443 T CB 2.273 71.350 68.868 0.349 0.000 0.996 443 T HN -0.065 nan 8.240 nan 0.000 0.448 444 E N 2.043 122.264 120.200 0.036 0.000 1.865 444 E HA 0.155 4.506 4.350 0.001 0.000 0.269 444 E C 0.136 176.737 176.600 0.003 0.000 1.177 444 E CA -0.059 56.332 56.400 -0.016 0.000 0.932 444 E CB -0.686 28.959 29.700 -0.092 0.000 1.066 444 E HN 0.670 nan 8.360 nan 0.000 0.405 445 N N 2.512 121.213 118.700 0.002 0.000 2.530 445 N HA -0.065 4.675 4.740 0.001 0.000 0.216 445 N C 0.588 176.067 175.510 -0.052 0.000 1.315 445 N CA 0.309 53.338 53.050 -0.035 0.000 0.858 445 N CB 0.231 38.647 38.487 -0.117 0.000 1.138 445 N HN 0.436 nan 8.380 nan 0.000 0.473 446 S N -0.053 115.651 115.700 0.006 0.000 2.447 446 S HA -0.124 4.347 4.470 0.001 0.000 0.233 446 S C 1.730 176.352 174.600 0.037 0.000 1.006 446 S CA 0.345 58.569 58.200 0.039 0.000 0.957 446 S CB -0.086 63.175 63.200 0.103 0.000 0.773 446 S HN 0.339 nan 8.310 nan 0.000 0.507 447 L N 1.901 123.155 121.223 0.050 0.000 2.217 447 L HA 0.192 4.532 4.340 0.001 0.000 0.211 447 L C 2.588 179.404 176.870 -0.090 0.000 1.107 447 L CA 1.195 55.992 54.840 -0.073 0.000 0.783 447 L CB -0.527 41.494 42.059 -0.063 0.000 0.919 447 L HN 0.256 nan 8.230 nan 0.000 0.442 448 R N -0.417 120.001 120.500 -0.136 0.000 2.097 448 R HA -0.181 4.160 4.340 0.001 0.000 0.236 448 R C 2.127 178.266 176.300 -0.268 0.000 1.135 448 R CA 1.841 57.681 56.100 -0.434 0.000 0.934 448 R CB -0.974 28.701 30.300 -1.041 0.000 0.846 448 R HN 0.501 nan 8.270 nan 0.000 0.431 449 G N -0.215 108.478 108.800 -0.179 0.000 2.432 449 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 449 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 449 G C 1.418 176.330 174.900 0.020 0.000 1.135 449 G CA 0.788 45.856 45.100 -0.054 0.000 0.767 449 G HN 0.262 nan 8.290 nan 0.000 0.550 450 V N 0.890 120.798 119.914 -0.010 0.000 2.453 450 V HA -0.060 4.060 4.120 0.001 0.000 0.247 450 V C 2.721 178.834 176.094 0.032 0.000 1.048 450 V CA 1.139 63.453 62.300 0.024 0.000 1.049 450 V CB -0.232 31.571 31.823 -0.033 0.000 0.672 450 V HN 0.382 nan 8.190 nan 0.000 0.457 451 I N -0.556 119.999 120.570 -0.025 0.000 2.252 451 I HA -0.215 3.956 4.170 0.001 0.000 0.245 451 I C 2.261 178.383 176.117 0.008 0.000 1.102 451 I CA 1.478 62.786 61.300 0.013 0.000 1.385 451 I CB -0.184 37.825 38.000 0.014 0.000 1.064 451 I HN 0.263 nan 8.210 nan 0.000 0.414 452 L N -0.008 121.222 121.223 0.012 0.000 2.044 452 L HA -0.200 4.141 4.340 0.001 0.000 0.205 452 L C 2.221 179.140 176.870 0.081 0.000 1.075 452 L CA 1.218 56.056 54.840 -0.004 0.000 0.747 452 L CB -0.792 41.352 42.059 0.141 0.000 0.903 452 L HN 0.214 nan 8.230 nan 0.000 0.435 453 D N 0.643 121.163 120.400 0.200 0.000 2.103 453 D HA -0.205 4.435 4.640 0.001 0.000 0.190 453 D C 2.235 178.597 176.300 0.104 0.000 0.997 453 D CA 1.453 55.623 54.000 0.285 0.000 0.833 453 D CB -0.223 40.744 40.800 0.279 0.000 0.961 453 D HN 0.237 nan 8.370 nan 0.000 0.447 454 I N 0.098 120.701 120.570 0.055 0.000 2.208 454 I HA -0.329 3.842 4.170 0.001 0.000 0.245 454 I C 2.345 178.425 176.117 -0.061 0.000 1.097 454 I CA 1.245 62.552 61.300 0.010 0.000 1.363 454 I CB -0.228 37.808 38.000 0.061 0.000 1.051 454 I HN 0.117 nan 8.210 nan 0.000 0.413 455 H N 0.903 119.833 119.070 -0.234 0.000 2.253 455 H HA -0.235 4.322 4.556 0.001 0.000 0.296 455 H C 2.055 177.099 175.328 -0.474 0.000 1.074 455 H CA 2.227 58.021 56.048 -0.423 0.000 1.263 455 H CB -0.552 28.794 29.762 -0.694 0.000 1.363 455 H HN 0.241 nan 8.280 nan 0.000 0.489 456 F N -0.012 119.641 119.950 -0.496 0.000 2.171 456 F HA -0.142 4.385 4.527 0.001 0.000 0.300 456 F C 2.525 178.066 175.800 -0.431 0.000 1.090 456 F CA 0.612 58.106 58.000 -0.843 0.000 1.293 456 F CB -0.201 37.909 39.000 -1.484 0.000 1.013 456 F HN 0.144 nan 8.300 nan 0.000 0.486 457 L N -0.082 121.094 121.223 -0.077 0.000 1.955 457 L HA -0.286 4.054 4.340 0.001 0.000 0.213 457 L C 2.772 179.676 176.870 0.057 0.000 1.072 457 L CA 1.919 56.806 54.840 0.080 0.000 0.755 457 L CB -1.211 40.906 42.059 0.096 0.000 0.888 457 L HN 0.244 nan 8.230 nan 0.000 0.432 458 S N -1.062 114.624 115.700 -0.024 0.000 2.440 458 S HA -0.231 4.240 4.470 0.001 0.000 0.240 458 S C 1.781 176.387 174.600 0.009 0.000 1.014 458 S CA 1.082 59.274 58.200 -0.013 0.000 0.980 458 S CB -0.293 62.858 63.200 -0.082 0.000 0.775 458 S HN 0.446 nan 8.310 nan 0.000 0.499 459 Q N 0.683 120.466 119.800 -0.029 0.000 2.424 459 Q HA 0.415 4.756 4.340 0.001 0.000 0.204 459 Q C 1.046 177.296 176.000 0.417 0.000 0.933 459 Q CA 0.572 56.441 55.803 0.110 0.000 0.929 459 Q CB 0.092 28.786 28.738 -0.074 0.000 1.037 459 Q HN 0.759 nan 8.270 nan 0.000 0.511 460 A N 1.030 124.060 122.820 0.350 0.000 2.296 460 A HA 0.068 4.389 4.320 0.001 0.000 0.264 460 A C 0.662 178.428 177.584 0.303 0.000 1.097 460 A CA -0.219 52.006 52.037 0.315 0.000 0.811 460 A CB 0.359 19.503 19.000 0.240 0.000 1.072 460 A HN 0.081 nan 8.150 nan 0.000 0.495 461 D N -1.279 119.265 120.400 0.241 0.000 2.323 461 D HA 0.136 4.776 4.640 0.001 0.000 0.209 461 D C -0.497 175.898 176.300 0.159 0.000 0.973 461 D CA 1.356 55.476 54.000 0.199 0.000 0.874 461 D CB 0.165 41.072 40.800 0.178 0.000 0.930 461 D HN 0.368 nan 8.370 nan 0.000 0.521 462 F N 0.132 120.015 119.950 -0.112 0.000 2.713 462 F HA 0.429 4.957 4.527 0.001 0.000 0.311 462 F C -2.165 173.591 175.800 -0.073 0.000 1.141 462 F CA -1.229 56.625 58.000 -0.243 0.000 0.939 462 F CB 1.552 40.064 39.000 -0.813 0.000 1.325 462 F HN -0.307 nan 8.300 nan 0.000 0.453 463 L N 4.424 125.231 121.223 -0.694 0.000 2.439 463 L HA 0.771 5.111 4.340 0.001 0.000 0.270 463 L C -1.864 174.792 176.870 -0.357 0.000 0.972 463 L CA -0.503 54.166 54.840 -0.284 0.000 0.836 463 L CB 1.833 43.861 42.059 -0.053 0.000 1.255 463 L HN 0.392 nan 8.230 nan 0.000 0.404 464 V N 4.991 124.862 119.914 -0.072 0.000 2.378 464 V HA 0.749 4.870 4.120 0.001 0.000 0.288 464 V C 0.208 176.397 176.094 0.158 0.000 1.016 464 V CA -0.128 62.180 62.300 0.013 0.000 0.840 464 V CB 0.858 32.786 31.823 0.175 0.000 0.994 464 V HN 1.092 nan 8.190 nan 0.000 0.431 465 c N 2.213 120.871 118.600 0.098 0.000 3.166 465 c HA 0.800 5.371 4.570 0.001 0.000 0.377 465 c C -0.282 173.900 174.090 0.154 0.000 2.575 465 c CA -0.402 56.077 56.329 0.251 0.000 1.180 465 c CB 1.489 44.165 42.510 0.277 0.000 2.963 465 c HN 0.696 nan 8.230 nan 0.000 0.427 466 T N 0.793 115.496 114.554 0.248 0.000 2.930 466 T HA 0.467 4.818 4.350 0.001 0.000 0.313 466 T C 0.034 174.920 174.700 0.309 0.000 1.019 466 T CA -0.288 61.929 62.100 0.196 0.000 1.004 466 T CB 0.187 69.193 68.868 0.231 0.000 0.987 466 T HN 0.534 nan 8.240 nan 0.000 0.456 467 F N 2.136 122.118 119.950 0.054 0.000 2.546 467 F HA -0.078 4.450 4.527 0.001 0.000 0.298 467 F C 2.649 178.517 175.800 0.113 0.000 1.120 467 F CA 0.265 58.280 58.000 0.025 0.000 1.456 467 F CB 0.370 39.361 39.000 -0.016 0.000 1.088 467 F HN 0.607 nan 8.300 nan 0.000 0.572 468 S N -1.086 114.824 115.700 0.349 0.000 2.603 468 S HA -0.101 4.370 4.470 0.001 0.000 0.229 468 S C 0.806 175.535 174.600 0.215 0.000 0.972 468 S CA 0.193 58.576 58.200 0.306 0.000 0.935 468 S CB -0.347 62.969 63.200 0.193 0.000 0.769 468 S HN 0.162 nan 8.310 nan 0.000 0.536 469 S N 1.117 116.938 115.700 0.201 0.000 2.420 469 S HA 0.273 4.744 4.470 0.001 0.000 0.313 469 S C 1.160 175.806 174.600 0.075 0.000 1.079 469 S CA -0.775 57.528 58.200 0.172 0.000 1.104 469 S CB 0.785 64.156 63.200 0.285 0.000 0.969 469 S HN 0.319 nan 8.310 nan 0.000 0.471 470 Q N 3.148 122.964 119.800 0.026 0.000 2.142 470 Q HA -0.165 4.176 4.340 0.001 0.000 0.213 470 Q C 2.073 178.035 176.000 -0.063 0.000 1.004 470 Q CA 2.093 57.875 55.803 -0.036 0.000 0.883 470 Q CB -0.863 27.834 28.738 -0.069 0.000 0.939 470 Q HN 0.761 nan 8.270 nan 0.000 0.413 471 V N 0.281 120.166 119.914 -0.048 0.000 2.332 471 V HA -0.286 3.835 4.120 0.001 0.000 0.248 471 V C 2.523 178.538 176.094 -0.132 0.000 1.055 471 V CA 1.789 64.023 62.300 -0.110 0.000 1.038 471 V CB -0.717 31.021 31.823 -0.142 0.000 0.651 471 V HN 0.538 nan 8.190 nan 0.000 0.450 472 c N 0.146 118.686 118.600 -0.100 0.000 2.446 472 c HA -0.111 4.460 4.570 0.001 0.000 0.277 472 c C 2.978 177.089 174.090 0.035 0.000 1.275 472 c CA 0.995 57.324 56.329 -0.000 0.000 1.727 472 c CB -1.106 41.525 42.510 0.201 0.000 2.010 472 c HN 0.514 nan 8.230 nan 0.000 0.486 473 R N -0.055 120.393 120.500 -0.087 0.000 2.139 473 R HA -0.136 4.204 4.340 0.001 0.000 0.243 473 R C 1.986 178.334 176.300 0.081 0.000 1.145 473 R CA 1.884 57.888 56.100 -0.159 0.000 0.976 473 R CB -0.321 29.812 30.300 -0.278 0.000 0.866 473 R HN 0.526 nan 8.270 nan 0.000 0.449 474 V N 0.337 120.291 119.914 0.067 0.000 2.323 474 V HA -0.176 3.945 4.120 0.001 0.000 0.244 474 V C 2.422 178.539 176.094 0.039 0.000 1.041 474 V CA 1.740 64.079 62.300 0.064 0.000 1.025 474 V CB -0.712 31.063 31.823 -0.080 0.000 0.656 474 V HN 0.389 nan 8.190 nan 0.000 0.451 475 A N -0.525 122.313 122.820 0.030 0.000 1.927 475 A HA -0.336 3.984 4.320 0.001 0.000 0.220 475 A C 2.195 179.845 177.584 0.111 0.000 1.185 475 A CA 2.598 54.663 52.037 0.048 0.000 0.639 475 A CB -0.861 18.167 19.000 0.047 0.000 0.820 475 A HN 0.670 nan 8.150 nan 0.000 0.451 476 Y N 0.668 120.965 120.300 -0.005 0.000 2.220 476 Y HA -0.101 4.450 4.550 0.001 0.000 0.291 476 Y C 2.198 178.067 175.900 -0.053 0.000 1.129 476 Y CA 1.966 60.064 58.100 -0.004 0.000 1.161 476 Y CB -0.399 38.035 38.460 -0.043 0.000 0.997 476 Y HN 0.498 nan 8.280 nan 0.000 0.522 477 E N 0.142 120.299 120.200 -0.071 0.000 2.110 477 E HA -0.190 4.161 4.350 0.001 0.000 0.193 477 E C 2.188 178.667 176.600 -0.203 0.000 0.988 477 E CA 1.727 57.999 56.400 -0.213 0.000 0.804 477 E CB -0.225 29.440 29.700 -0.058 0.000 0.745 477 E HN 0.531 nan 8.360 nan 0.000 0.458 478 I N 0.630 121.132 120.570 -0.114 0.000 2.252 478 I HA -0.265 3.906 4.170 0.001 0.000 0.245 478 I C 2.604 178.655 176.117 -0.110 0.000 1.102 478 I CA 0.808 62.039 61.300 -0.115 0.000 1.385 478 I CB -0.209 37.744 38.000 -0.078 0.000 1.064 478 I HN 0.186 nan 8.210 nan 0.000 0.414 479 M N 0.532 120.094 119.600 -0.063 0.000 2.089 479 M HA -0.306 4.175 4.480 0.001 0.000 0.257 479 M C 2.232 178.545 176.300 0.022 0.000 1.071 479 M CA 1.839 57.150 55.300 0.018 0.000 1.096 479 M CB -0.179 32.474 32.600 0.087 0.000 1.330 479 M HN 0.208 nan 8.290 nan 0.000 0.403 480 Q N -0.442 119.299 119.800 -0.098 0.000 2.449 480 Q HA -0.146 4.194 4.340 0.001 0.000 0.214 480 Q C 1.715 177.704 176.000 -0.018 0.000 0.986 480 Q CA 1.884 57.671 55.803 -0.026 0.000 0.893 480 Q CB -0.996 27.636 28.738 -0.177 0.000 0.940 480 Q HN 0.763 nan 8.270 nan 0.000 0.477 481 T N -4.578 109.914 114.554 -0.103 0.000 3.044 481 T HA 0.293 4.643 4.350 0.001 0.000 0.260 481 T C 1.328 175.958 174.700 -0.117 0.000 1.019 481 T CA -0.251 61.768 62.100 -0.134 0.000 0.921 481 T CB 0.011 68.750 68.868 -0.215 0.000 1.053 481 T HN 0.120 nan 8.240 nan 0.000 0.533 482 L N 0.456 121.587 121.223 -0.153 0.000 2.640 482 L HA 0.427 4.768 4.340 0.001 0.000 0.230 482 L C 0.287 176.763 176.870 -0.658 0.000 1.123 482 L CA -0.009 54.611 54.840 -0.367 0.000 0.900 482 L CB 0.020 41.838 42.059 -0.401 0.000 1.146 482 L HN 0.400 nan 8.230 nan 0.000 0.484 483 H N -2.570 116.540 119.070 0.067 0.000 3.014 483 H HA 0.216 4.773 4.556 0.001 0.000 0.337 483 H C -1.982 173.418 175.328 0.120 0.000 1.320 483 H CA -1.291 54.808 56.048 0.086 0.000 1.128 483 H CB 1.193 31.015 29.762 0.100 0.000 1.862 483 H HN -0.354 nan 8.280 nan 0.000 0.536 484 P HA -0.126 nan 4.420 nan 0.000 0.215 484 P C 0.029 177.464 177.300 0.224 0.000 1.157 484 P CA 1.728 64.933 63.100 0.176 0.000 0.874 484 P CB 0.402 32.172 31.700 0.117 0.000 0.790 485 D N -2.116 118.394 120.400 0.184 0.000 2.337 485 D HA 0.351 4.992 4.640 0.001 0.000 0.238 485 D C -0.670 175.651 176.300 0.035 0.000 1.331 485 D CA -0.515 53.512 54.000 0.044 0.000 0.967 485 D CB -0.074 40.678 40.800 -0.080 0.000 1.382 485 D HN -0.064 nan 8.370 nan 0.000 0.549 486 A N 2.317 125.210 122.820 0.122 0.000 2.684 486 A HA 0.277 4.598 4.320 0.001 0.000 0.288 486 A C 1.720 179.401 177.584 0.162 0.000 1.337 486 A CA 0.369 52.481 52.037 0.125 0.000 0.946 486 A CB -0.338 18.765 19.000 0.172 0.000 1.093 486 A HN 0.459 nan 8.150 nan 0.000 0.543 487 S N -0.160 115.573 115.700 0.054 0.000 2.382 487 S HA -0.055 4.416 4.470 0.001 0.000 0.228 487 S C 1.660 176.569 174.600 0.516 0.000 1.027 487 S CA 1.154 59.501 58.200 0.245 0.000 0.991 487 S CB -0.351 62.888 63.200 0.065 0.000 0.823 487 S HN 0.959 nan 8.310 nan 0.000 0.469 488 A N 0.915 123.917 122.820 0.303 0.000 2.302 488 A HA 0.375 4.695 4.320 0.001 0.000 0.219 488 A C 1.155 178.872 177.584 0.223 0.000 1.243 488 A CA -0.193 51.988 52.037 0.240 0.000 0.856 488 A CB -0.822 18.266 19.000 0.146 0.000 0.893 488 A HN 0.549 nan 8.150 nan 0.000 0.491 489 N N 0.272 119.190 118.700 0.364 0.000 2.410 489 N HA 0.349 5.090 4.740 0.001 0.000 0.231 489 N C -0.589 174.860 175.510 -0.101 0.000 1.172 489 N CA -0.069 53.145 53.050 0.273 0.000 0.849 489 N CB -0.157 38.472 38.487 0.237 0.000 1.116 489 N HN 0.610 nan 8.380 nan 0.000 0.485 490 F N -2.573 117.134 119.950 -0.405 0.000 2.662 490 F HA 0.546 5.074 4.527 0.001 0.000 0.312 490 F C -1.087 174.305 175.800 -0.678 0.000 1.113 490 F CA -1.402 56.080 58.000 -0.864 0.000 0.951 490 F CB 1.173 39.848 39.000 -0.542 0.000 1.344 490 F HN -0.163 nan 8.300 nan 0.000 0.462 491 H N 0.661 119.290 119.070 -0.734 0.000 2.744 491 H HA 0.555 5.112 4.556 0.001 0.000 0.339 491 H C -1.391 173.585 175.328 -0.588 0.000 1.004 491 H CA -0.476 55.154 56.048 -0.695 0.000 1.257 491 H CB 1.797 31.201 29.762 -0.597 0.000 1.552 491 H HN 0.890 nan 8.280 nan 0.000 0.522 492 S N 4.855 119.820 115.700 -1.225 0.000 2.489 492 S HA 0.267 4.737 4.470 0.001 0.000 0.291 492 S C 0.769 174.706 174.600 -1.106 0.000 1.151 492 S CA -0.809 56.793 58.200 -0.997 0.000 1.082 492 S CB 0.638 63.216 63.200 -1.037 0.000 1.019 492 S HN 0.731 nan 8.310 nan 0.000 0.492 493 L N 2.893 123.812 121.223 -0.506 0.000 2.591 493 L HA 0.198 4.538 4.340 0.001 0.000 0.228 493 L C 0.746 177.710 176.870 0.156 0.000 1.133 493 L CA 0.306 55.013 54.840 -0.222 0.000 0.880 493 L CB -0.695 41.294 42.059 -0.117 0.000 1.033 493 L HN 0.784 nan 8.230 nan 0.000 0.450 494 D N -2.420 118.080 120.400 0.167 0.000 2.874 494 D HA 0.027 4.668 4.640 0.001 0.000 0.165 494 D C 0.179 176.739 176.300 0.433 0.000 1.410 494 D CA -0.395 53.785 54.000 0.301 0.000 1.561 494 D CB -0.142 40.708 40.800 0.084 0.000 1.417 494 D HN -0.165 nan 8.370 nan 0.000 0.196 495 D N 1.018 121.616 120.400 0.330 0.000 2.382 495 D HA 0.257 4.898 4.640 0.001 0.000 0.240 495 D C 0.782 177.427 176.300 0.574 0.000 1.146 495 D CA -0.084 54.147 54.000 0.385 0.000 0.897 495 D CB 1.348 42.375 40.800 0.378 0.000 1.197 495 D HN 0.387 nan 8.370 nan 0.000 0.432 496 I N -1.144 119.757 120.570 0.553 0.000 3.211 496 I HA 0.148 4.319 4.170 0.001 0.000 0.297 496 I C 0.473 177.015 176.117 0.709 0.000 1.095 496 I CA -0.873 60.826 61.300 0.665 0.000 1.239 496 I CB 0.165 38.475 38.000 0.517 0.000 1.455 496 I HN 0.255 nan 8.210 nan 0.000 0.630 497 Y N 3.284 123.895 120.300 0.519 0.000 2.712 497 Y HA 0.217 4.768 4.550 0.001 0.000 0.333 497 Y C -0.608 175.443 175.900 0.252 0.000 1.225 497 Y CA -0.047 58.122 58.100 0.114 0.000 1.499 497 Y CB 0.041 38.514 38.460 0.022 0.000 1.288 497 Y HN 0.525 nan 8.280 nan 0.000 0.575 498 Y N 4.098 123.857 120.300 -0.901 0.000 2.625 498 Y HA 0.620 5.170 4.550 0.001 0.000 0.338 498 Y C -2.277 173.140 175.900 -0.805 0.000 1.123 498 Y CA -2.286 55.450 58.100 -0.606 0.000 1.046 498 Y CB 0.941 39.276 38.460 -0.209 0.000 1.299 498 Y HN 0.524 nan 8.280 nan 0.000 0.464 499 F N 1.978 121.641 119.950 -0.479 0.000 2.449 499 F HA 0.717 5.244 4.527 0.001 0.000 0.342 499 F C 0.641 176.362 175.800 -0.131 0.000 1.127 499 F CA -0.952 56.780 58.000 -0.446 0.000 0.975 499 F CB 1.517 40.358 39.000 -0.265 0.000 1.146 499 F HN 0.936 nan 8.300 nan 0.000 0.444 500 G N 3.297 111.783 108.800 -0.522 0.000 2.138 500 G HA2 0.351 4.312 3.960 0.001 0.000 0.256 500 G HA3 0.351 4.312 3.960 0.001 0.000 0.256 500 G C 0.922 175.701 174.900 -0.203 0.000 1.141 500 G CA 0.447 45.394 45.100 -0.256 0.000 0.967 500 G HN 1.805 nan 8.290 nan 0.000 0.435 501 G N 1.529 110.297 108.800 -0.054 0.000 2.157 501 G HA2 -0.241 3.720 3.960 0.001 0.000 0.239 501 G HA3 -0.241 3.720 3.960 0.001 0.000 0.239 501 G C 0.544 175.491 174.900 0.078 0.000 0.982 501 G CA 0.477 45.559 45.100 -0.030 0.000 0.650 501 G HN 1.284 nan 8.290 nan 0.000 0.527 502 Q N 0.423 120.312 119.800 0.148 0.000 2.454 502 Q HA 0.413 4.754 4.340 0.001 0.000 0.247 502 Q C 0.283 176.342 176.000 0.098 0.000 1.028 502 Q CA -0.355 55.544 55.803 0.160 0.000 0.910 502 Q CB 0.700 29.549 28.738 0.185 0.000 1.276 502 Q HN 0.329 nan 8.270 nan 0.000 0.489 503 N N 0.026 118.780 118.700 0.090 0.000 2.326 503 N HA 0.148 4.889 4.740 0.001 0.000 0.239 503 N C -0.433 175.130 175.510 0.088 0.000 1.301 503 N CA 0.309 53.401 53.050 0.071 0.000 0.909 503 N CB 0.310 38.834 38.487 0.061 0.000 1.156 503 N HN 0.789 nan 8.380 nan 0.000 0.462 504 A N 0.246 123.111 122.820 0.075 0.000 2.565 504 A HA -0.088 4.233 4.320 0.001 0.000 0.237 504 A C 0.259 177.937 177.584 0.158 0.000 1.053 504 A CA 0.245 52.337 52.037 0.091 0.000 0.755 504 A CB -0.515 18.519 19.000 0.057 0.000 0.980 504 A HN 0.766 nan 8.150 nan 0.000 0.506 505 H N 3.528 122.631 119.070 0.054 0.000 2.846 505 H HA 0.200 4.757 4.556 0.001 0.000 0.278 505 H C -0.553 174.807 175.328 0.054 0.000 1.117 505 H CA -0.653 55.440 56.048 0.075 0.000 1.406 505 H CB 0.111 29.934 29.762 0.102 0.000 1.445 505 H HN 0.699 nan 8.280 nan 0.000 0.469 506 N N 4.203 123.093 118.700 0.316 0.000 2.417 506 N HA 0.195 4.936 4.740 0.001 0.000 0.300 506 N C -0.815 174.765 175.510 0.116 0.000 1.102 506 N CA -0.509 52.613 53.050 0.120 0.000 0.886 506 N CB 2.371 40.907 38.487 0.081 0.000 1.203 506 N HN 0.717 nan 8.380 nan 0.000 0.496 507 Q N 0.486 120.284 119.800 -0.003 0.000 2.445 507 Q HA 0.629 4.970 4.340 0.001 0.000 0.281 507 Q C -0.614 175.354 176.000 -0.053 0.000 1.101 507 Q CA -0.740 55.058 55.803 -0.009 0.000 0.833 507 Q CB 2.410 31.121 28.738 -0.045 0.000 1.416 507 Q HN 0.471 nan 8.270 nan 0.000 0.451 508 I N 1.272 121.807 120.570 -0.057 0.000 2.389 508 I HA 0.417 4.587 4.170 0.001 0.000 0.288 508 I C -0.402 175.634 176.117 -0.135 0.000 0.999 508 I CA -0.898 60.351 61.300 -0.085 0.000 1.129 508 I CB 1.751 39.717 38.000 -0.057 0.000 1.288 508 I HN 0.601 nan 8.210 nan 0.000 0.444 509 A N 5.743 128.465 122.820 -0.163 0.000 2.522 509 A HA 0.178 4.499 4.320 0.001 0.000 0.256 509 A C 0.653 178.119 177.584 -0.197 0.000 1.086 509 A CA 0.296 52.217 52.037 -0.193 0.000 0.763 509 A CB 0.053 18.950 19.000 -0.172 0.000 1.024 509 A HN 0.791 nan 8.150 nan 0.000 0.502 510 I N 1.663 122.040 120.570 -0.322 0.000 3.172 510 I HA 0.199 4.370 4.170 0.001 0.000 0.278 510 I C -0.107 175.660 176.117 -0.584 0.000 1.174 510 I CA 0.788 61.784 61.300 -0.508 0.000 1.445 510 I CB 0.083 37.695 38.000 -0.648 0.000 1.175 510 I HN 0.691 nan 8.210 nan 0.000 0.447 511 Y N -0.407 119.868 120.300 -0.042 0.000 2.570 511 Y HA 0.703 5.254 4.550 0.001 0.000 0.345 511 Y C 0.425 176.310 175.900 -0.025 0.000 1.014 511 Y CA -1.732 56.352 58.100 -0.026 0.000 1.063 511 Y CB 0.799 39.251 38.460 -0.015 0.000 1.272 511 Y HN -0.157 nan 8.280 nan 0.000 0.477 512 A N 0.979 123.903 122.820 0.172 0.000 2.498 512 A HA 0.170 4.490 4.320 0.001 0.000 0.239 512 A C -1.110 176.561 177.584 0.145 0.000 1.068 512 A CA 0.342 52.444 52.037 0.107 0.000 0.766 512 A CB -0.342 18.703 19.000 0.075 0.000 1.003 512 A HN 0.794 nan 8.150 nan 0.000 0.497 513 H N 0.692 119.770 119.070 0.013 0.000 2.547 513 H HA 0.530 5.086 4.556 0.001 0.000 0.342 513 H C -0.572 174.774 175.328 0.030 0.000 1.048 513 H CA -0.208 55.855 56.048 0.026 0.000 1.204 513 H CB 1.159 30.940 29.762 0.033 0.000 1.493 513 H HN 0.710 nan 8.280 nan 0.000 0.511 514 Q N 5.781 125.355 119.800 -0.376 0.000 2.325 514 Q HA 0.363 4.703 4.340 0.001 0.000 0.262 514 Q C -2.483 173.198 176.000 -0.533 0.000 0.968 514 Q CA -2.224 53.401 55.803 -0.297 0.000 0.877 514 Q CB 1.498 30.144 28.738 -0.152 0.000 1.253 514 Q HN 0.508 nan 8.270 nan 0.000 0.448 515 P HA 0.012 nan 4.420 nan 0.000 0.268 515 P C -0.547 176.726 177.300 -0.046 0.000 1.204 515 P CA 0.129 63.196 63.100 -0.056 0.000 0.768 515 P CB 0.792 32.525 31.700 0.056 0.000 0.842 516 R N 1.414 121.927 120.500 0.022 0.000 2.237 516 R HA 0.101 4.442 4.340 0.001 0.000 0.195 516 R C 0.166 176.483 176.300 0.028 0.000 0.956 516 R CA 0.750 56.864 56.100 0.024 0.000 1.029 516 R CB 0.338 30.670 30.300 0.054 0.000 0.972 516 R HN 0.600 nan 8.270 nan 0.000 0.493 517 T N -4.088 110.487 114.554 0.034 0.000 2.887 517 T HA 0.587 4.938 4.350 0.001 0.000 0.292 517 T C 0.402 175.116 174.700 0.024 0.000 1.087 517 T CA -0.508 61.603 62.100 0.019 0.000 1.009 517 T CB 1.766 70.637 68.868 0.005 0.000 1.203 517 T HN -0.031 nan 8.240 nan 0.000 0.518 518 A N 0.023 122.853 122.820 0.015 0.000 2.218 518 A HA 0.184 4.505 4.320 0.001 0.000 0.209 518 A C 1.459 179.053 177.584 0.017 0.000 1.168 518 A CA 0.835 52.883 52.037 0.018 0.000 0.804 518 A CB -1.036 17.972 19.000 0.012 0.000 0.834 518 A HN 0.968 nan 8.150 nan 0.000 0.482 519 D N -0.340 120.064 120.400 0.007 0.000 2.378 519 D HA -0.025 4.615 4.640 0.001 0.000 0.227 519 D C 0.343 176.646 176.300 0.004 0.000 1.012 519 D CA 0.532 54.532 54.000 -0.001 0.000 0.905 519 D CB -0.067 40.721 40.800 -0.020 0.000 0.895 519 D HN 0.519 nan 8.370 nan 0.000 0.532 520 E N -0.007 120.217 120.200 0.039 0.000 2.227 520 E HA 0.427 4.777 4.350 0.001 0.000 0.268 520 E C -0.155 176.520 176.600 0.125 0.000 0.907 520 E CA -1.103 55.352 56.400 0.092 0.000 0.786 520 E CB 2.198 32.007 29.700 0.182 0.000 1.191 520 E HN 0.281 nan 8.360 nan 0.000 0.411 521 I N -0.287 120.369 120.570 0.144 0.000 2.499 521 I HA 0.512 4.682 4.170 0.001 0.000 0.296 521 I C -2.330 173.897 176.117 0.184 0.000 0.992 521 I CA -2.283 59.085 61.300 0.114 0.000 1.297 521 I CB 0.788 38.818 38.000 0.049 0.000 1.410 521 I HN 0.256 nan 8.210 nan 0.000 0.507 522 P HA 0.417 nan 4.420 nan 0.000 0.278 522 P C -1.129 176.205 177.300 0.057 0.000 1.258 522 P CA -0.534 62.638 63.100 0.120 0.000 0.811 522 P CB 1.543 33.274 31.700 0.050 0.000 1.063 523 M N -1.458 118.177 119.600 0.060 0.000 2.644 523 M HA 0.619 5.099 4.480 0.001 0.000 0.273 523 M C -1.132 175.170 176.300 0.005 0.000 1.253 523 M CA -0.904 54.389 55.300 -0.011 0.000 0.852 523 M CB 2.468 35.013 32.600 -0.092 0.000 1.708 523 M HN 0.002 nan 8.290 nan 0.000 0.471 524 E N 1.011 121.200 120.200 -0.019 0.000 2.256 524 E HA 0.598 4.949 4.350 0.001 0.000 0.267 524 E C -2.722 173.863 176.600 -0.025 0.000 0.892 524 E CA -1.760 54.636 56.400 -0.007 0.000 0.775 524 E CB 1.898 31.593 29.700 -0.007 0.000 1.207 524 E HN 0.379 nan 8.360 nan 0.000 0.420 525 P HA -0.060 nan 4.420 nan 0.000 0.261 525 P C 0.773 178.051 177.300 -0.037 0.000 1.165 525 P CA 1.556 64.639 63.100 -0.029 0.000 0.759 525 P CB 0.313 32.018 31.700 0.009 0.000 0.772 526 G N 2.824 111.590 108.800 -0.056 0.000 2.397 526 G HA2 -0.200 3.760 3.960 0.001 0.000 0.211 526 G HA3 -0.200 3.760 3.960 0.001 0.000 0.211 526 G C -0.191 174.675 174.900 -0.056 0.000 1.077 526 G CA -0.276 44.796 45.100 -0.047 0.000 0.649 526 G HN 0.517 nan 8.290 nan 0.000 0.511 527 D N 1.829 122.190 120.400 -0.065 0.000 2.752 527 D HA 0.173 4.814 4.640 0.001 0.000 0.225 527 D C 1.172 177.415 176.300 -0.095 0.000 1.104 527 D CA 0.607 54.561 54.000 -0.078 0.000 0.832 527 D CB 0.251 40.994 40.800 -0.095 0.000 1.161 527 D HN 0.478 nan 8.370 nan 0.000 0.505 528 I N 3.825 124.349 120.570 -0.077 0.000 2.471 528 I HA 0.107 4.277 4.170 0.001 0.000 0.286 528 I C 0.301 176.353 176.117 -0.108 0.000 1.079 528 I CA -0.176 61.079 61.300 -0.075 0.000 1.398 528 I CB 0.562 38.536 38.000 -0.045 0.000 1.403 528 I HN 0.110 nan 8.210 nan 0.000 0.530 529 I N 5.827 126.314 120.570 -0.138 0.000 2.410 529 I HA 0.251 4.422 4.170 0.001 0.000 0.286 529 I C 0.612 176.643 176.117 -0.144 0.000 1.009 529 I CA -0.233 60.946 61.300 -0.203 0.000 1.111 529 I CB 1.569 39.335 38.000 -0.391 0.000 1.262 529 I HN 0.569 nan 8.210 nan 0.000 0.443 530 G N 5.797 114.534 108.800 -0.105 0.000 2.365 530 G HA2 0.338 4.299 3.960 0.001 0.000 0.293 530 G HA3 0.338 4.299 3.960 0.001 0.000 0.293 530 G C -0.332 174.521 174.900 -0.079 0.000 1.128 530 G CA -0.219 44.839 45.100 -0.070 0.000 0.971 530 G HN 0.423 nan 8.290 nan 0.000 0.422 531 V N 3.688 123.524 119.914 -0.129 0.000 2.406 531 V HA 0.515 4.636 4.120 0.001 0.000 0.272 531 V C 1.046 177.074 176.094 -0.111 0.000 1.043 531 V CA 0.231 62.459 62.300 -0.120 0.000 0.915 531 V CB 1.021 32.723 31.823 -0.202 0.000 0.988 531 V HN 0.833 nan 8.190 nan 0.000 0.466 532 A N 5.135 127.914 122.820 -0.067 0.000 1.975 532 A HA 0.670 4.991 4.320 0.001 0.000 0.215 532 A C 1.131 178.674 177.584 -0.067 0.000 1.170 532 A CA 0.931 52.929 52.037 -0.065 0.000 0.656 532 A CB -0.280 18.688 19.000 -0.053 0.000 0.821 532 A HN 1.645 nan 8.150 nan 0.000 0.449 533 G N -1.429 107.308 108.800 -0.104 0.000 2.368 533 G HA2 0.389 4.349 3.960 0.001 0.000 0.293 533 G HA3 0.389 4.349 3.960 0.001 0.000 0.293 533 G C -1.950 172.773 174.900 -0.295 0.000 1.467 533 G CA -0.361 44.668 45.100 -0.118 0.000 0.804 533 G HN 0.253 nan 8.290 nan 0.000 0.535 534 N N -1.089 117.336 118.700 -0.458 0.000 2.314 534 N HA 0.360 5.101 4.740 0.001 0.000 0.304 534 N C -0.111 174.859 175.510 -0.901 0.000 1.073 534 N CA -0.554 52.021 53.050 -0.793 0.000 0.822 534 N CB 1.773 39.546 38.487 -1.190 0.000 1.280 534 N HN 0.671 nan 8.380 nan 0.000 0.489 535 H N 2.025 120.675 119.070 -0.699 0.000 2.551 535 H HA 0.089 4.646 4.556 0.001 0.000 0.271 535 H C -0.245 174.951 175.328 -0.219 0.000 0.984 535 H CA -0.278 55.531 56.048 -0.399 0.000 1.164 535 H CB 0.228 29.921 29.762 -0.115 0.000 1.437 535 H HN 0.650 nan 8.280 nan 0.000 0.550 536 W N 1.911 123.347 121.300 0.226 0.000 5.271 536 W HA -0.227 4.434 4.660 0.001 0.000 0.364 536 W C -0.229 176.390 176.519 0.166 0.000 1.342 536 W CA 0.570 58.040 57.345 0.208 0.000 0.899 536 W CB -1.824 27.814 29.460 0.296 0.000 2.450 536 W HN 0.461 nan 8.180 nan 0.000 1.508 537 D N -1.875 118.671 120.400 0.243 0.000 2.651 537 D HA 0.364 5.005 4.640 0.001 0.000 0.280 537 D C 1.402 177.782 176.300 0.133 0.000 1.496 537 D CA 0.132 54.254 54.000 0.203 0.000 0.792 537 D CB 0.069 41.008 40.800 0.232 0.000 1.144 537 D HN 0.396 nan 8.370 nan 0.000 0.470 538 G N -0.329 108.485 108.800 0.023 0.000 2.253 538 G HA2 -0.293 3.668 3.960 0.001 0.000 0.251 538 G HA3 -0.293 3.668 3.960 0.001 0.000 0.251 538 G C -0.251 174.401 174.900 -0.412 0.000 0.998 538 G CA 0.207 45.201 45.100 -0.176 0.000 0.621 538 G HN 0.388 nan 8.290 nan 0.000 0.524 539 Y N 1.168 121.402 120.300 -0.110 0.000 2.446 539 Y HA 0.704 5.254 4.550 0.001 0.000 0.338 539 Y C 0.634 176.232 175.900 -0.503 0.000 1.055 539 Y CA -0.407 57.522 58.100 -0.284 0.000 1.101 539 Y CB 2.268 40.605 38.460 -0.206 0.000 1.221 539 Y HN 0.119 nan 8.280 nan 0.000 0.460 540 S N 2.175 117.469 115.700 -0.676 0.000 2.568 540 S HA 0.456 4.927 4.470 0.001 0.000 0.302 540 S C -1.061 172.960 174.600 -0.965 0.000 1.082 540 S CA -1.103 56.548 58.200 -0.914 0.000 1.009 540 S CB 1.570 64.184 63.200 -0.975 0.000 1.069 540 S HN 0.461 nan 8.310 nan 0.000 0.500 541 K N 0.898 120.918 120.400 -0.634 0.000 2.221 541 K HA 0.718 5.039 4.320 0.001 0.000 0.258 541 K C -0.241 176.347 176.600 -0.020 0.000 0.944 541 K CA -0.408 55.698 56.287 -0.302 0.000 0.823 541 K CB 1.360 33.663 32.500 -0.328 0.000 1.113 541 K HN 0.885 nan 8.250 nan 0.000 0.431 542 G N 0.879 109.757 108.800 0.129 0.000 2.340 542 G HA2 0.321 4.281 3.960 0.001 0.000 0.299 542 G HA3 0.321 4.281 3.960 0.001 0.000 0.299 542 G C -1.776 173.141 174.900 0.028 0.000 1.291 542 G CA -0.656 44.499 45.100 0.092 0.000 0.841 542 G HN 0.371 nan 8.290 nan 0.000 0.500 543 V N 0.662 120.554 119.914 -0.036 0.000 2.495 543 V HA 0.508 4.628 4.120 0.001 0.000 0.298 543 V C -0.246 175.790 176.094 -0.097 0.000 1.031 543 V CA -1.266 61.003 62.300 -0.051 0.000 0.871 543 V CB 1.659 33.457 31.823 -0.042 0.000 0.988 543 V HN 0.643 nan 8.190 nan 0.000 0.432 544 N N 3.809 122.455 118.700 -0.091 0.000 2.508 544 N HA 0.165 4.906 4.740 0.001 0.000 0.253 544 N C 1.329 176.799 175.510 -0.067 0.000 1.145 544 N CA 0.018 53.006 53.050 -0.102 0.000 0.973 544 N CB 0.350 38.784 38.487 -0.089 0.000 1.305 544 N HN 0.573 nan 8.380 nan 0.000 0.506 545 R N 2.363 122.823 120.500 -0.068 0.000 2.117 545 R HA -0.207 4.133 4.340 0.001 0.000 0.243 545 R C 1.533 177.811 176.300 -0.037 0.000 1.143 545 R CA 1.340 57.413 56.100 -0.045 0.000 0.968 545 R CB 0.014 30.290 30.300 -0.041 0.000 0.863 545 R HN 0.486 nan 8.270 nan 0.000 0.444 546 K N 0.928 121.303 120.400 -0.042 0.000 2.097 546 K HA -0.079 4.241 4.320 0.001 0.000 0.206 546 K C 1.655 178.240 176.600 -0.025 0.000 1.049 546 K CA 1.115 57.383 56.287 -0.031 0.000 0.933 546 K CB 0.131 32.611 32.500 -0.033 0.000 0.717 546 K HN 0.148 nan 8.250 nan 0.000 0.442 547 L N -0.758 120.448 121.223 -0.028 0.000 2.693 547 L HA 0.245 4.586 4.340 0.001 0.000 0.235 547 L C 0.763 177.622 176.870 -0.017 0.000 1.127 547 L CA 0.158 54.986 54.840 -0.020 0.000 0.914 547 L CB 0.375 42.422 42.059 -0.020 0.000 1.193 547 L HN 0.397 nan 8.230 nan 0.000 0.502 548 G N 2.074 110.862 108.800 -0.021 0.000 2.395 548 G HA2 -0.275 3.686 3.960 0.001 0.000 0.300 548 G HA3 -0.275 3.686 3.960 0.001 0.000 0.300 548 G C 0.145 175.037 174.900 -0.014 0.000 0.998 548 G CA 0.352 45.442 45.100 -0.017 0.000 1.046 548 G HN 0.321 nan 8.290 nan 0.000 0.513 549 R N -0.793 119.697 120.500 -0.016 0.000 2.750 549 R HA 0.681 5.022 4.340 0.001 0.000 0.281 549 R C -0.812 175.482 176.300 -0.010 0.000 0.972 549 R CA -0.604 55.490 56.100 -0.009 0.000 0.912 549 R CB 1.966 32.264 30.300 -0.004 0.000 1.187 549 R HN 0.129 nan 8.270 nan 0.000 0.464 550 T N 0.598 115.150 114.554 -0.002 0.000 2.841 550 T HA 0.719 5.070 4.350 0.001 0.000 0.285 550 T C -0.351 174.357 174.700 0.014 0.000 0.991 550 T CA -0.525 61.577 62.100 0.003 0.000 0.966 550 T CB 1.963 70.829 68.868 -0.003 0.000 0.962 550 T HN 0.829 nan 8.240 nan 0.000 0.438 551 G N 1.754 110.573 108.800 0.032 0.000 2.489 551 G HA2 0.542 4.503 3.960 0.001 0.000 0.305 551 G HA3 0.542 4.503 3.960 0.001 0.000 0.305 551 G C -1.728 173.204 174.900 0.053 0.000 1.311 551 G CA -0.940 44.179 45.100 0.032 0.000 0.813 551 G HN 0.710 nan 8.290 nan 0.000 0.480 552 L N 0.605 121.830 121.223 0.004 0.000 2.417 552 L HA 0.600 4.941 4.340 0.001 0.000 0.268 552 L C -0.114 176.813 176.870 0.095 0.000 1.158 552 L CA -0.562 54.244 54.840 -0.057 0.000 0.819 552 L CB 0.680 42.635 42.059 -0.172 0.000 1.112 552 L HN 0.733 nan 8.230 nan 0.000 0.458 553 Y N 0.808 121.059 120.300 -0.081 0.000 2.615 553 Y HA 0.695 5.246 4.550 0.001 0.000 0.341 553 Y C -2.970 172.832 175.900 -0.163 0.000 1.089 553 Y CA -3.366 54.591 58.100 -0.238 0.000 1.049 553 Y CB 0.831 39.116 38.460 -0.292 0.000 1.296 553 Y HN 0.275 nan 8.280 nan 0.000 0.470 554 P HA 0.233 nan 4.420 nan 0.000 0.280 554 P C 0.112 177.228 177.300 -0.307 0.000 1.244 554 P CA -0.179 62.649 63.100 -0.453 0.000 0.784 554 P CB 1.616 33.074 31.700 -0.404 0.000 0.913 555 S N 1.905 117.432 115.700 -0.289 0.000 2.419 555 S HA -0.209 4.262 4.470 0.001 0.000 0.233 555 S C 1.581 176.176 174.600 -0.008 0.000 1.016 555 S CA 1.288 59.394 58.200 -0.157 0.000 0.974 555 S CB -1.148 61.976 63.200 -0.126 0.000 0.786 555 S HN 0.687 nan 8.310 nan 0.000 0.492 556 Y N 1.874 122.159 120.300 -0.024 0.000 2.395 556 Y HA 0.219 4.769 4.550 0.001 0.000 0.293 556 Y C 1.413 177.364 175.900 0.086 0.000 1.123 556 Y CA 0.568 58.694 58.100 0.044 0.000 1.227 556 Y CB -0.473 38.016 38.460 0.048 0.000 1.012 556 Y HN 0.015 nan 8.280 nan 0.000 0.552 557 K N 0.973 121.047 120.400 -0.542 0.000 2.551 557 K HA 0.174 4.495 4.320 0.001 0.000 0.192 557 K C -0.230 176.184 176.600 -0.311 0.000 1.027 557 K CA 0.236 56.272 56.287 -0.417 0.000 1.059 557 K CB 0.279 32.557 32.500 -0.371 0.000 0.831 557 K HN 0.239 nan 8.250 nan 0.000 0.508 558 V N 0.596 120.402 119.914 -0.181 0.000 3.141 558 V HA 0.443 4.564 4.120 0.001 0.000 0.312 558 V C -1.258 174.781 176.094 -0.093 0.000 1.157 558 V CA -1.068 61.145 62.300 -0.144 0.000 1.041 558 V CB 2.576 34.370 31.823 -0.049 0.000 1.071 558 V HN 0.090 nan 8.190 nan 0.000 0.441 559 R N 2.553 123.009 120.500 -0.074 0.000 2.564 559 R HA 0.326 4.666 4.340 0.001 0.000 0.284 559 R C -1.061 175.257 176.300 0.030 0.000 1.031 559 R CA -0.600 55.488 56.100 -0.021 0.000 0.904 559 R CB 1.899 32.163 30.300 -0.059 0.000 1.199 559 R HN 0.746 nan 8.270 nan 0.000 0.443 560 E N 3.046 123.299 120.200 0.088 0.000 2.729 560 E HA -0.134 4.216 4.350 0.001 0.000 0.246 560 E C -0.378 176.283 176.600 0.103 0.000 0.984 560 E CA 0.648 57.132 56.400 0.141 0.000 0.951 560 E CB 0.317 30.122 29.700 0.175 0.000 0.914 560 E HN 0.296 nan 8.360 nan 0.000 0.509 561 K N 4.830 125.297 120.400 0.111 0.000 2.273 561 K HA 0.121 4.442 4.320 0.001 0.000 0.287 561 K C -0.104 176.547 176.600 0.084 0.000 1.089 561 K CA -0.496 55.838 56.287 0.079 0.000 0.909 561 K CB 0.350 32.894 32.500 0.073 0.000 1.123 561 K HN 0.342 nan 8.250 nan 0.000 0.473 562 I N 4.810 125.416 120.570 0.060 0.000 2.416 562 I HA 0.062 4.233 4.170 0.001 0.000 0.288 562 I C 0.376 176.516 176.117 0.038 0.000 1.051 562 I CA -0.033 61.297 61.300 0.050 0.000 1.375 562 I CB 1.120 39.142 38.000 0.037 0.000 1.407 562 I HN 0.622 nan 8.210 nan 0.000 0.516 563 E N 5.145 125.370 120.200 0.042 0.000 2.249 563 E HA 0.394 4.745 4.350 0.001 0.000 0.280 563 E C 0.037 176.653 176.600 0.027 0.000 1.016 563 E CA -0.318 56.107 56.400 0.041 0.000 0.830 563 E CB 1.727 31.461 29.700 0.058 0.000 1.081 563 E HN 0.612 nan 8.360 nan 0.000 0.395 564 T N -1.683 112.887 114.554 0.026 0.000 2.907 564 T HA 0.721 5.072 4.350 0.001 0.000 0.292 564 T C -0.341 174.400 174.700 0.067 0.000 1.043 564 T CA -0.785 61.326 62.100 0.020 0.000 1.003 564 T CB 1.427 70.290 68.868 -0.008 0.000 1.084 564 T HN 0.108 nan 8.240 nan 0.000 0.483 565 V N 1.516 121.509 119.914 0.132 0.000 2.841 565 V HA 0.498 4.618 4.120 0.001 0.000 0.310 565 V C 0.103 176.345 176.094 0.248 0.000 1.090 565 V CA -1.224 61.192 62.300 0.194 0.000 0.930 565 V CB 2.245 34.238 31.823 0.284 0.000 1.014 565 V HN 1.052 nan 8.190 nan 0.000 0.425 566 K N 3.270 123.765 120.400 0.159 0.000 2.408 566 K HA 0.144 4.465 4.320 0.001 0.000 0.231 566 K C -0.441 176.290 176.600 0.218 0.000 1.261 566 K CA -0.028 56.344 56.287 0.142 0.000 1.193 566 K CB -0.569 31.973 32.500 0.069 0.000 1.431 566 K HN 0.512 nan 8.250 nan 0.000 0.243 567 Y N 1.332 121.696 120.300 0.106 0.000 2.546 567 Y HA -0.010 4.541 4.550 0.001 0.000 0.351 567 Y C -1.590 174.244 175.900 -0.110 0.000 1.266 567 Y CA -1.597 56.547 58.100 0.074 0.000 1.487 567 Y CB -0.141 38.393 38.460 0.122 0.000 1.365 567 Y HN 0.451 nan 8.280 nan 0.000 0.642 568 P HA 0.011 nan 4.420 nan 0.000 0.271 568 P C 0.474 177.496 177.300 -0.463 0.000 1.216 568 P CA 0.029 62.864 63.100 -0.441 0.000 0.776 568 P CB 0.853 32.032 31.700 -0.868 0.000 0.881 569 T N 1.416 115.767 114.554 -0.339 0.000 3.054 569 T HA -0.034 4.317 4.350 0.001 0.000 0.259 569 T C 0.213 174.848 174.700 -0.108 0.000 1.092 569 T CA 0.119 62.120 62.100 -0.164 0.000 1.121 569 T CB -1.026 67.795 68.868 -0.078 0.000 0.912 569 T HN 0.394 nan 8.240 nan 0.000 0.489 570 Y N 1.361 121.599 120.300 -0.103 0.000 2.982 570 Y HA -0.101 4.450 4.550 0.001 0.000 0.192 570 Y C -1.795 173.976 175.900 -0.215 0.000 1.397 570 Y CA -0.302 57.699 58.100 -0.165 0.000 0.844 570 Y CB -1.531 36.829 38.460 -0.167 0.000 1.290 570 Y HN 0.371 nan 8.280 nan 0.000 0.408 571 P HA -0.095 nan 4.420 nan 0.000 0.288 571 P C 0.076 177.278 177.300 -0.162 0.000 1.448 571 P CA 1.223 64.274 63.100 -0.082 0.000 0.764 571 P CB -0.014 31.654 31.700 -0.055 0.000 1.472 572 E N 0.000 119.985 120.200 -0.358 0.000 2.725 572 E HA 0.000 4.351 4.350 0.001 0.000 0.291 572 E CA 0.000 56.014 56.400 -0.644 0.000 0.976 572 E CB 0.000 29.503 29.700 -0.328 0.000 0.812 572 E HN 0.000 nan 8.360 nan 0.000 0.440