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 1txu_1_A DATA FIRST_RESID 134 DATA SEQUENCE ETDRVSKEFI EFLKTFHKTG QEIYKQTKLF LEGXHYKRDL SIEEQSECAQ DATA SEQUENCE DFYHNVAERX QTRGKVPPER VEKIXDQIEK YIXTRLYKYV FCPETTDDEK DATA SEQUENCE KDLAIQKRIR ALRWVTPQXL CVPVNEDIPE VSDXVVKAIT DIIEXDSKRV DATA SEQUENCE PRDKLACITK CSKHIFNAIK ITKNEPASAD DFLPTLIYIV LKGNPPRLQS DATA SEQUENCE NIQYITRFCN PSRLXTGEDG YYFTNLCCAV AFIEKLDAQS LNLSQEDFDR DATA SEQUENCE YXSG 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.602 176.600 0.003 0.000 1.382 134 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 134 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 135 T N 2.080 116.629 114.554 -0.008 0.000 2.721 135 T HA -0.168 4.196 4.350 0.023 0.000 0.268 135 T C 1.131 175.871 174.700 0.067 0.000 1.038 135 T CA 1.783 63.889 62.100 0.010 0.000 1.145 135 T CB -0.390 68.468 68.868 -0.016 0.000 0.858 135 T HN 0.223 nan 8.240 nan 0.000 0.459 136 D N 0.435 120.873 120.400 0.062 0.000 2.178 136 D HA -0.069 4.585 4.640 0.023 0.000 0.201 136 D C 2.274 178.635 176.300 0.102 0.000 0.980 136 D CA 0.752 54.806 54.000 0.090 0.000 0.842 136 D CB -0.204 40.634 40.800 0.063 0.000 0.948 136 D HN 0.370 nan 8.370 nan 0.000 0.472 137 R N 0.842 121.388 120.500 0.076 0.000 2.092 137 R HA -0.096 4.258 4.340 0.023 0.000 0.231 137 R C 2.142 178.509 176.300 0.111 0.000 1.119 137 R CA 0.863 57.010 56.100 0.077 0.000 0.970 137 R CB -0.046 30.283 30.300 0.048 0.000 0.864 137 R HN -0.019 nan 8.270 nan 0.000 0.440 138 V N 0.318 120.306 119.914 0.124 0.000 2.453 138 V HA -0.171 3.962 4.120 0.023 0.000 0.247 138 V C 2.202 178.474 176.094 0.297 0.000 1.048 138 V CA 1.936 64.341 62.300 0.175 0.000 1.049 138 V CB -0.165 31.742 31.823 0.139 0.000 0.672 138 V HN 0.350 nan 8.190 nan 0.000 0.457 139 S N -0.179 115.714 115.700 0.321 0.000 2.356 139 S HA -0.199 4.285 4.470 0.023 0.000 0.223 139 S C 1.975 176.747 174.600 0.288 0.000 1.032 139 S CA 1.488 59.935 58.200 0.411 0.000 1.005 139 S CB -0.248 63.177 63.200 0.375 0.000 0.867 139 S HN 0.598 nan 8.310 nan 0.000 0.449 140 K N 1.229 121.748 120.400 0.198 0.000 2.002 140 K HA -0.092 4.242 4.320 0.023 0.000 0.209 140 K C 2.179 178.871 176.600 0.152 0.000 1.048 140 K CA 1.294 57.664 56.287 0.138 0.000 0.930 140 K CB -0.248 32.313 32.500 0.101 0.000 0.714 140 K HN 0.408 nan 8.250 nan 0.000 0.438 141 E N 0.081 120.385 120.200 0.173 0.000 2.160 141 E HA -0.209 4.155 4.350 0.023 0.000 0.195 141 E C 1.864 178.624 176.600 0.267 0.000 0.991 141 E CA 1.058 57.570 56.400 0.186 0.000 0.810 141 E CB -0.148 29.645 29.700 0.156 0.000 0.742 141 E HN 0.207 nan 8.360 nan 0.000 0.466 142 F N 1.168 121.177 119.950 0.097 0.000 2.128 142 F HA -0.080 4.462 4.527 0.024 0.000 0.295 142 F C 1.987 177.858 175.800 0.118 0.000 1.100 142 F CA 1.035 59.079 58.000 0.074 0.000 1.260 142 F CB -0.162 38.760 39.000 -0.130 0.000 1.009 142 F HN -0.113 nan 8.300 nan 0.000 0.476 143 I N 0.215 120.797 120.570 0.020 0.000 2.226 143 I HA -0.270 3.914 4.170 0.023 0.000 0.245 143 I C 2.483 178.538 176.117 -0.103 0.000 1.100 143 I CA 1.813 63.014 61.300 -0.165 0.000 1.374 143 I CB -0.635 37.283 38.000 -0.136 0.000 1.057 143 I HN 0.261 nan 8.210 nan 0.000 0.413 144 E N 1.102 121.311 120.200 0.015 0.000 2.106 144 E HA -0.275 4.089 4.350 0.023 0.000 0.192 144 E C 2.221 178.866 176.600 0.075 0.000 0.984 144 E CA 1.224 57.648 56.400 0.039 0.000 0.806 144 E CB -0.144 29.603 29.700 0.078 0.000 0.750 144 E HN 0.442 nan 8.360 nan 0.000 0.458 145 F N 1.112 121.055 119.950 -0.012 0.000 2.186 145 F HA -0.032 4.510 4.527 0.024 0.000 0.299 145 F C 1.792 177.627 175.800 0.058 0.000 1.090 145 F CA 1.042 59.068 58.000 0.044 0.000 1.307 145 F CB 0.037 39.077 39.000 0.066 0.000 1.019 145 F HN -0.006 nan 8.300 nan 0.000 0.489 146 L N -0.058 121.100 121.223 -0.108 0.000 2.395 146 L HA -0.093 4.261 4.340 0.023 0.000 0.218 146 L C 2.107 178.919 176.870 -0.097 0.000 1.130 146 L CA 0.792 55.519 54.840 -0.188 0.000 0.826 146 L CB -0.498 41.379 42.059 -0.303 0.000 0.941 146 L HN 0.067 nan 8.230 nan 0.000 0.451 147 K N -0.611 119.734 120.400 -0.091 0.000 2.217 147 K HA -0.062 4.272 4.320 0.023 0.000 0.202 147 K C 1.965 178.549 176.600 -0.026 0.000 1.051 147 K CA 1.095 57.359 56.287 -0.039 0.000 0.952 147 K CB -0.080 32.403 32.500 -0.029 0.000 0.736 147 K HN 0.163 nan 8.250 nan 0.000 0.453 148 T N 0.689 115.181 114.554 -0.103 0.000 2.803 148 T HA -0.118 4.246 4.350 0.023 0.000 0.269 148 T C 0.749 175.214 174.700 -0.391 0.000 1.052 148 T CA 1.234 63.176 62.100 -0.263 0.000 1.136 148 T CB -0.113 68.512 68.868 -0.406 0.000 0.864 148 T HN 0.107 nan 8.240 nan 0.000 0.467 149 F N -0.235 119.583 119.950 -0.220 0.000 2.684 149 F HA 0.362 4.903 4.527 0.024 0.000 0.298 149 F C 1.366 177.135 175.800 -0.052 0.000 1.120 149 F CA -1.152 56.763 58.000 -0.142 0.000 1.332 149 F CB -0.706 38.184 39.000 -0.183 0.000 0.986 149 F HN 0.157 nan 8.300 nan 0.000 0.524 150 H N 0.943 120.006 119.070 -0.011 0.000 1.501 150 H HA -0.406 4.164 4.556 0.023 0.000 0.102 150 H C 2.099 177.427 175.328 0.001 0.000 1.215 150 H CA 3.010 59.043 56.048 -0.026 0.000 1.877 150 H CB -0.122 29.611 29.762 -0.048 0.000 2.232 150 H HN 0.251 nan 8.280 nan 0.000 0.950 151 K N -1.605 118.872 120.400 0.129 0.000 1.972 151 K HA -0.181 4.153 4.320 0.023 0.000 0.227 151 K C 2.302 178.905 176.600 0.005 0.000 1.046 151 K CA 2.453 58.775 56.287 0.058 0.000 1.013 151 K CB -0.745 31.813 32.500 0.097 0.000 0.741 151 K HN 0.475 nan 8.250 nan 0.000 0.446 152 T N 0.601 115.185 114.554 0.050 0.000 2.833 152 T HA -0.124 4.240 4.350 0.023 0.000 0.269 152 T C 1.899 176.598 174.700 -0.002 0.000 1.054 152 T CA 1.274 63.391 62.100 0.028 0.000 1.135 152 T CB -0.793 68.099 68.868 0.040 0.000 0.869 152 T HN 0.546 nan 8.240 nan 0.000 0.466 153 G N 1.456 110.259 108.800 0.006 0.000 2.672 153 G HA2 -0.371 3.603 3.960 0.023 0.000 0.218 153 G HA3 -0.371 3.603 3.960 0.023 0.000 0.218 153 G C 1.485 176.353 174.900 -0.053 0.000 1.238 153 G CA 1.466 46.537 45.100 -0.048 0.000 0.791 153 G HN 0.425 nan 8.290 nan 0.000 0.606 154 Q N 0.210 119.955 119.800 -0.091 0.000 2.173 154 Q HA -0.150 4.204 4.340 0.023 0.000 0.208 154 Q C 2.363 178.393 176.000 0.049 0.000 0.989 154 Q CA 2.253 58.022 55.803 -0.056 0.000 0.872 154 Q CB -0.449 28.207 28.738 -0.135 0.000 0.909 154 Q HN 0.584 nan 8.270 nan 0.000 0.420 155 E N -0.026 120.189 120.200 0.025 0.000 2.031 155 E HA -0.142 4.222 4.350 0.023 0.000 0.193 155 E C 1.809 178.465 176.600 0.093 0.000 0.994 155 E CA 1.744 58.177 56.400 0.055 0.000 0.800 155 E CB -0.483 29.236 29.700 0.033 0.000 0.752 155 E HN 0.566 nan 8.360 nan 0.000 0.447 156 I N -0.076 120.540 120.570 0.077 0.000 2.264 156 I HA -0.267 3.917 4.170 0.023 0.000 0.248 156 I C 2.185 178.417 176.117 0.191 0.000 1.111 156 I CA 1.347 62.715 61.300 0.114 0.000 1.382 156 I CB -0.451 37.585 38.000 0.060 0.000 1.060 156 I HN 0.186 nan 8.210 nan 0.000 0.418 157 Y N 1.934 122.256 120.300 0.036 0.000 2.181 157 Y HA -0.283 4.281 4.550 0.023 0.000 0.288 157 Y C 2.631 178.622 175.900 0.151 0.000 1.146 157 Y CA 1.846 59.987 58.100 0.069 0.000 1.164 157 Y CB -0.144 38.281 38.460 -0.059 0.000 0.982 157 Y HN 0.000 nan 8.280 nan 0.000 0.515 158 K N -0.081 120.429 120.400 0.184 0.000 2.025 158 K HA -0.227 4.107 4.320 0.023 0.000 0.207 158 K C 2.114 178.778 176.600 0.107 0.000 1.049 158 K CA 1.817 58.180 56.287 0.126 0.000 0.933 158 K CB -0.188 32.397 32.500 0.142 0.000 0.714 158 K HN 0.446 nan 8.250 nan 0.000 0.438 159 Q N -0.258 119.637 119.800 0.159 0.000 2.061 159 Q HA -0.145 4.209 4.340 0.023 0.000 0.204 159 Q C 2.041 178.222 176.000 0.301 0.000 0.984 159 Q CA 2.282 58.225 55.803 0.233 0.000 0.846 159 Q CB -0.126 28.764 28.738 0.253 0.000 0.902 159 Q HN 0.382 nan 8.270 nan 0.000 0.421 160 T N 0.948 115.683 114.554 0.301 0.000 2.746 160 T HA -0.176 4.188 4.350 0.023 0.000 0.267 160 T C 1.691 176.462 174.700 0.119 0.000 1.039 160 T CA 1.421 63.696 62.100 0.292 0.000 1.142 160 T CB -0.135 68.980 68.868 0.411 0.000 0.866 160 T HN 0.244 nan 8.240 nan 0.000 0.444 161 K N 0.737 121.127 120.400 -0.015 0.000 2.097 161 K HA 0.026 4.360 4.320 0.023 0.000 0.205 161 K C 2.151 178.751 176.600 0.000 0.000 1.050 161 K CA 0.922 57.180 56.287 -0.049 0.000 0.938 161 K CB -0.218 32.195 32.500 -0.144 0.000 0.718 161 K HN 0.305 nan 8.250 nan 0.000 0.442 162 L N 0.181 121.433 121.223 0.048 0.000 2.156 162 L HA -0.102 4.252 4.340 0.023 0.000 0.208 162 L C 2.330 179.224 176.870 0.039 0.000 1.095 162 L CA 0.651 55.527 54.840 0.060 0.000 0.770 162 L CB -0.427 41.693 42.059 0.101 0.000 0.914 162 L HN 0.197 nan 8.230 nan 0.000 0.439 163 F N 0.847 120.725 119.950 -0.121 0.000 2.146 163 F HA -0.170 4.370 4.527 0.023 0.000 0.298 163 F C 2.089 177.741 175.800 -0.246 0.000 1.096 163 F CA 1.433 59.274 58.000 -0.264 0.000 1.275 163 F CB -0.198 38.322 39.000 -0.800 0.000 1.008 163 F HN -0.135 nan 8.300 nan 0.000 0.480 164 L N 0.127 121.095 121.223 -0.426 0.000 2.056 164 L HA -0.177 4.177 4.340 0.023 0.000 0.207 164 L C 2.436 179.114 176.870 -0.321 0.000 1.078 164 L CA 1.628 56.195 54.840 -0.454 0.000 0.749 164 L CB -0.822 41.102 42.059 -0.226 0.000 0.901 164 L HN 0.157 nan 8.230 nan 0.000 0.433 165 E N 0.172 120.267 120.200 -0.175 0.000 2.058 165 E HA -0.127 4.237 4.350 0.023 0.000 0.194 165 E C 1.346 177.928 176.600 -0.030 0.000 0.997 165 E CA 0.760 57.113 56.400 -0.080 0.000 0.801 165 E CB -0.294 29.409 29.700 0.004 0.000 0.746 165 E HN 0.505 nan 8.360 nan 0.000 0.450 169 Y N 1.764 121.799 120.300 -0.442 0.000 2.544 169 Y HA 0.269 4.832 4.550 0.023 0.000 0.286 169 Y C 1.262 176.994 175.900 -0.280 0.000 1.141 169 Y CA 0.754 58.609 58.100 -0.408 0.000 1.299 169 Y CB 0.556 38.882 38.460 -0.222 0.000 1.030 169 Y HN 0.107 nan 8.280 nan 0.000 0.543 170 K N 0.631 120.953 120.400 -0.131 0.000 2.399 170 K HA 0.110 4.444 4.320 0.023 0.000 0.204 170 K C 1.552 178.081 176.600 -0.119 0.000 1.023 170 K CA -0.108 56.122 56.287 -0.095 0.000 1.127 170 K CB 0.256 32.714 32.500 -0.070 0.000 0.856 170 K HN 0.398 nan 8.250 nan 0.000 0.514 171 R N 0.472 120.854 120.500 -0.195 0.000 2.152 171 R HA -0.142 4.212 4.340 0.023 0.000 0.232 171 R C 0.887 177.134 176.300 -0.088 0.000 1.117 171 R CA 1.871 57.870 56.100 -0.169 0.000 0.981 171 R CB -0.296 29.850 30.300 -0.257 0.000 0.870 171 R HN 0.039 nan 8.270 nan 0.000 0.451 172 D N 0.195 120.544 120.400 -0.084 0.000 2.355 172 D HA 0.144 4.798 4.640 0.023 0.000 0.218 172 D C 0.265 176.549 176.300 -0.027 0.000 1.004 172 D CA 0.043 54.014 54.000 -0.048 0.000 0.880 172 D CB 0.238 41.008 40.800 -0.050 0.000 0.911 172 D HN 0.130 nan 8.370 nan 0.000 0.528 173 L N 0.477 121.686 121.223 -0.024 0.000 2.475 173 L HA 0.185 4.539 4.340 0.023 0.000 0.253 173 L C 0.895 177.768 176.870 0.006 0.000 1.198 173 L CA -0.771 54.064 54.840 -0.008 0.000 0.814 173 L CB 0.726 42.782 42.059 -0.005 0.000 1.134 173 L HN 0.031 nan 8.230 nan 0.000 0.478 174 S N 0.288 115.992 115.700 0.008 0.000 2.568 174 S HA -0.014 4.470 4.470 0.023 0.000 0.282 174 S C 0.917 175.535 174.600 0.030 0.000 1.338 174 S CA -0.536 57.672 58.200 0.013 0.000 1.045 174 S CB 0.662 63.865 63.200 0.005 0.000 0.873 174 S HN 0.527 nan 8.310 nan 0.000 0.516 175 I N 1.486 122.081 120.570 0.041 0.000 2.423 175 I HA -0.097 4.087 4.170 0.023 0.000 0.254 175 I C 1.924 178.058 176.117 0.028 0.000 1.151 175 I CA 1.540 62.888 61.300 0.080 0.000 1.421 175 I CB -0.653 37.400 38.000 0.089 0.000 1.079 175 I HN 0.779 nan 8.210 nan 0.000 0.431 176 E N 0.599 120.796 120.200 -0.005 0.000 2.047 176 E HA -0.200 4.164 4.350 0.023 0.000 0.191 176 E C 2.130 178.713 176.600 -0.027 0.000 0.987 176 E CA 1.609 57.987 56.400 -0.037 0.000 0.799 176 E CB -0.332 29.353 29.700 -0.025 0.000 0.752 176 E HN 0.576 nan 8.360 nan 0.000 0.449 177 E N 0.544 120.745 120.200 0.001 0.000 2.072 177 E HA -0.190 4.174 4.350 0.023 0.000 0.191 177 E C 2.169 178.793 176.600 0.040 0.000 0.985 177 E CA 0.936 57.344 56.400 0.013 0.000 0.801 177 E CB -0.138 29.570 29.700 0.014 0.000 0.750 177 E HN 0.344 nan 8.360 nan 0.000 0.452 178 Q N 0.447 120.289 119.800 0.070 0.000 2.124 178 Q HA -0.146 4.208 4.340 0.023 0.000 0.202 178 Q C 2.371 178.492 176.000 0.202 0.000 0.977 178 Q CA 1.408 57.297 55.803 0.143 0.000 0.850 178 Q CB -0.172 28.681 28.738 0.192 0.000 0.901 178 Q HN 0.114 nan 8.270 nan 0.000 0.429 179 S N 0.865 116.586 115.700 0.036 0.000 2.368 179 S HA -0.206 4.278 4.470 0.023 0.000 0.225 179 S C 1.679 176.235 174.600 -0.072 0.000 1.030 179 S CA 1.349 59.398 58.200 -0.250 0.000 0.999 179 S CB -0.052 62.857 63.200 -0.484 0.000 0.844 179 S HN 0.348 nan 8.310 nan 0.000 0.459 180 E N -0.122 120.064 120.200 -0.024 0.000 2.110 180 E HA -0.120 4.244 4.350 0.023 0.000 0.193 180 E C 2.362 178.998 176.600 0.060 0.000 0.988 180 E CA 1.344 57.748 56.400 0.007 0.000 0.804 180 E CB -0.350 29.353 29.700 0.005 0.000 0.745 180 E HN 0.595 nan 8.360 nan 0.000 0.458 181 C N 0.772 120.140 119.300 0.113 0.000 2.429 181 C HA -0.077 4.397 4.460 0.023 0.000 0.277 181 C C 2.924 178.079 174.990 0.275 0.000 1.262 181 C CA 0.854 59.993 59.018 0.203 0.000 1.733 181 C CB -0.912 26.959 27.740 0.218 0.000 2.010 181 C HN 0.523 nan 8.230 nan 0.000 0.483 182 A N -0.244 122.724 122.820 0.247 0.000 1.898 182 A HA -0.163 4.171 4.320 0.023 0.000 0.216 182 A C 2.173 179.630 177.584 -0.213 0.000 1.181 182 A CA 1.354 53.434 52.037 0.071 0.000 0.620 182 A CB -0.484 18.656 19.000 0.233 0.000 0.819 182 A HN 0.589 nan 8.150 nan 0.000 0.442 183 Q N 0.354 120.131 119.800 -0.039 0.000 2.124 183 Q HA -0.154 4.200 4.340 0.023 0.000 0.202 183 Q C 1.432 177.477 176.000 0.074 0.000 0.977 183 Q CA 1.596 57.425 55.803 0.044 0.000 0.850 183 Q CB -0.485 28.282 28.738 0.049 0.000 0.901 183 Q HN 0.647 nan 8.270 nan 0.000 0.429 184 D N -0.155 120.275 120.400 0.050 0.000 2.117 184 D HA -0.117 4.537 4.640 0.023 0.000 0.198 184 D C 1.709 178.036 176.300 0.046 0.000 0.982 184 D CA 0.514 54.544 54.000 0.049 0.000 0.828 184 D CB -0.386 40.443 40.800 0.048 0.000 0.967 184 D HN 0.164 nan 8.370 nan 0.000 0.464 185 F N 1.048 120.895 119.950 -0.172 0.000 2.126 185 F HA -0.256 4.284 4.527 0.022 0.000 0.299 185 F C 2.180 177.882 175.800 -0.164 0.000 1.096 185 F CA 1.445 59.240 58.000 -0.342 0.000 1.255 185 F CB -0.682 37.658 39.000 -1.100 0.000 0.997 185 F HN 0.013 nan 8.300 nan 0.000 0.479 186 Y N -1.122 119.027 120.300 -0.251 0.000 2.097 186 Y HA -0.350 4.213 4.550 0.022 0.000 0.282 186 Y C 2.952 178.718 175.900 -0.223 0.000 1.152 186 Y CA 1.250 59.191 58.100 -0.265 0.000 1.136 186 Y CB -0.799 37.622 38.460 -0.065 0.000 0.975 186 Y HN 0.156 nan 8.280 nan 0.000 0.498 187 H N 1.062 120.132 119.070 0.000 0.000 2.290 187 H HA -0.175 4.394 4.556 0.022 0.000 0.298 187 H C 1.659 176.930 175.328 -0.095 0.000 1.087 187 H CA 1.993 58.018 56.048 -0.038 0.000 1.291 187 H CB -0.303 29.453 29.762 -0.010 0.000 1.369 187 H HN 0.327 nan 8.280 nan 0.000 0.492 188 N N 0.247 119.029 118.700 0.136 0.000 2.289 188 N HA -0.108 4.646 4.740 0.023 0.000 0.184 188 N C 2.145 177.596 175.510 -0.097 0.000 1.016 188 N CA 1.074 54.153 53.050 0.048 0.000 0.872 188 N CB -0.174 38.316 38.487 0.005 0.000 0.973 188 N HN 0.222 nan 8.380 nan 0.000 0.433 189 V N 0.984 120.727 119.914 -0.284 0.000 2.649 189 V HA 0.031 4.165 4.120 0.023 0.000 0.248 189 V C 2.319 178.301 176.094 -0.187 0.000 1.054 189 V CA 1.246 63.360 62.300 -0.309 0.000 1.073 189 V CB -0.668 30.783 31.823 -0.621 0.000 0.699 189 V HN 0.223 nan 8.190 nan 0.000 0.463 190 A N 0.062 122.774 122.820 -0.181 0.000 2.014 190 A HA -0.148 4.185 4.320 0.023 0.000 0.218 190 A C 2.080 179.588 177.584 -0.126 0.000 1.163 190 A CA 1.693 53.638 52.037 -0.152 0.000 0.652 190 A CB -0.232 18.658 19.000 -0.184 0.000 0.808 190 A HN 0.500 nan 8.150 nan 0.000 0.449 191 E N -1.045 119.091 120.200 -0.107 0.000 2.474 191 E HA 0.160 4.524 4.350 0.023 0.000 0.195 191 E C 0.877 177.459 176.600 -0.031 0.000 1.039 191 E CA -0.121 56.241 56.400 -0.063 0.000 0.881 191 E CB 0.041 29.728 29.700 -0.023 0.000 0.970 191 E HN 0.442 nan 8.360 nan 0.000 0.486 195 T N 1.279 115.829 114.554 -0.005 0.000 2.697 195 T HA -0.069 4.295 4.350 0.023 0.000 0.244 195 T C 1.529 176.232 174.700 0.006 0.000 1.090 195 T CA 1.479 63.580 62.100 0.002 0.000 1.255 195 T CB -0.223 68.647 68.868 0.003 0.000 0.931 195 T HN 0.018 nan 8.240 nan 0.000 0.406 196 R N 1.162 121.666 120.500 0.007 0.000 2.211 196 R HA -0.014 4.339 4.340 0.023 0.000 0.240 196 R C 1.891 178.199 176.300 0.014 0.000 1.144 196 R CA 1.531 57.638 56.100 0.012 0.000 0.992 196 R CB -0.706 29.602 30.300 0.014 0.000 0.869 196 R HN 0.469 nan 8.270 nan 0.000 0.462 197 G N -1.428 107.380 108.800 0.013 0.000 3.192 197 G HA2 0.055 4.029 3.960 0.023 0.000 0.239 197 G HA3 0.055 4.029 3.960 0.023 0.000 0.239 197 G C -0.145 174.771 174.900 0.027 0.000 1.084 197 G CA -0.031 45.082 45.100 0.021 0.000 0.784 197 G HN 0.216 nan 8.290 nan 0.000 0.540 198 K N -0.711 119.700 120.400 0.019 0.000 2.971 198 K HA -0.173 4.161 4.320 0.023 0.000 0.265 198 K C 0.406 177.023 176.600 0.028 0.000 1.052 198 K CA 0.533 56.832 56.287 0.019 0.000 0.780 198 K CB -2.364 30.148 32.500 0.019 0.000 1.214 198 K HN 0.253 nan 8.250 nan 0.000 0.478 199 V N 1.449 121.383 119.914 0.032 0.000 2.599 199 V HA 0.057 4.191 4.120 0.023 0.000 0.300 199 V C -1.667 174.451 176.094 0.039 0.000 1.034 199 V CA -1.113 61.218 62.300 0.052 0.000 1.115 199 V CB 0.467 32.315 31.823 0.041 0.000 0.934 199 V HN 0.044 nan 8.190 nan 0.000 0.485 200 P HA 0.124 nan 4.420 nan 0.000 0.262 200 P C -2.099 175.220 177.300 0.031 0.000 1.199 200 P CA -0.950 62.173 63.100 0.039 0.000 0.763 200 P CB 0.085 31.814 31.700 0.049 0.000 0.790 201 P HA -0.177 nan 4.420 nan 0.000 0.227 201 P C 0.763 178.066 177.300 0.005 0.000 1.145 201 P CA 1.326 64.425 63.100 -0.001 0.000 0.769 201 P CB 0.020 31.715 31.700 -0.009 0.000 0.769 202 E N -1.006 119.207 120.200 0.021 0.000 2.190 202 E HA 0.026 4.390 4.350 0.023 0.000 0.191 202 E C 1.840 178.472 176.600 0.052 0.000 0.978 202 E CA 0.425 56.842 56.400 0.028 0.000 0.839 202 E CB -0.058 29.659 29.700 0.028 0.000 0.787 202 E HN 0.282 nan 8.360 nan 0.000 0.473 203 R N 0.433 120.980 120.500 0.079 0.000 2.276 203 R HA 0.067 4.421 4.340 0.023 0.000 0.196 203 R C 2.176 178.532 176.300 0.093 0.000 0.961 203 R CA 0.063 56.245 56.100 0.136 0.000 1.024 203 R CB 0.207 30.648 30.300 0.235 0.000 0.940 203 R HN -0.011 nan 8.270 nan 0.000 0.480 204 V N 1.796 121.730 119.914 0.033 0.000 2.255 204 V HA -0.282 3.852 4.120 0.023 0.000 0.247 204 V C 1.978 178.064 176.094 -0.014 0.000 1.051 204 V CA 1.930 64.222 62.300 -0.014 0.000 1.018 204 V CB -0.401 31.400 31.823 -0.036 0.000 0.641 204 V HN 0.352 nan 8.190 nan 0.000 0.445 205 E N -0.138 120.056 120.200 -0.010 0.000 2.086 205 E HA -0.284 4.080 4.350 0.023 0.000 0.200 205 E C 2.325 178.920 176.600 -0.009 0.000 1.012 205 E CA 1.491 57.877 56.400 -0.024 0.000 0.812 205 E CB -0.235 29.456 29.700 -0.016 0.000 0.743 205 E HN 0.477 nan 8.360 nan 0.000 0.453 206 K N 0.758 121.186 120.400 0.046 0.000 2.009 206 K HA -0.097 4.237 4.320 0.023 0.000 0.210 206 K C 1.713 178.337 176.600 0.040 0.000 1.049 206 K CA 0.713 57.044 56.287 0.073 0.000 0.929 206 K CB -0.727 31.892 32.500 0.199 0.000 0.714 206 K HN 0.159 nan 8.250 nan 0.000 0.440 210 Q N 1.070 120.793 119.800 -0.127 0.000 2.119 210 Q HA 0.076 4.430 4.340 0.023 0.000 0.201 210 Q C 2.412 178.466 176.000 0.091 0.000 0.972 210 Q CA 0.778 56.519 55.803 -0.105 0.000 0.847 210 Q CB 0.290 28.770 28.738 -0.430 0.000 0.903 210 Q HN 0.468 nan 8.270 nan 0.000 0.433 211 I N 0.515 121.187 120.570 0.170 0.000 2.252 211 I HA -0.244 3.940 4.170 0.023 0.000 0.245 211 I C 2.486 178.711 176.117 0.180 0.000 1.102 211 I CA 1.045 62.475 61.300 0.217 0.000 1.385 211 I CB -0.245 37.950 38.000 0.325 0.000 1.064 211 I HN 0.291 nan 8.210 nan 0.000 0.414 212 E N 1.576 121.854 120.200 0.130 0.000 2.031 212 E HA -0.298 4.066 4.350 0.023 0.000 0.193 212 E C 2.260 178.920 176.600 0.099 0.000 0.994 212 E CA 1.412 57.912 56.400 0.166 0.000 0.800 212 E CB -0.000 29.692 29.700 -0.014 0.000 0.752 212 E HN 0.279 nan 8.360 nan 0.000 0.447 213 K N -0.261 120.160 120.400 0.034 0.000 2.020 213 K HA -0.265 4.069 4.320 0.023 0.000 0.212 213 K C 2.262 178.865 176.600 0.004 0.000 1.050 213 K CA 1.888 58.186 56.287 0.018 0.000 0.929 213 K CB -0.478 32.024 32.500 0.004 0.000 0.714 213 K HN 0.178 nan 8.250 nan 0.000 0.443 214 Y N 2.208 122.374 120.300 -0.224 0.000 2.070 214 Y HA -0.154 4.410 4.550 0.023 0.000 0.280 214 Y C 1.324 177.102 175.900 -0.203 0.000 1.148 214 Y CA 1.536 59.417 58.100 -0.365 0.000 1.125 214 Y CB -0.437 37.374 38.460 -1.081 0.000 0.975 214 Y HN 0.201 nan 8.280 nan 0.000 0.492 218 R N 0.741 121.143 120.500 -0.164 0.000 2.140 218 R HA 0.326 4.680 4.340 0.023 0.000 0.213 218 R C 1.809 178.099 176.300 -0.017 0.000 1.059 218 R CA 0.769 56.780 56.100 -0.149 0.000 1.000 218 R CB -0.052 30.061 30.300 -0.313 0.000 0.910 218 R HN 0.319 nan 8.270 nan 0.000 0.455 219 L N -0.704 120.518 121.223 -0.001 0.000 2.375 219 L HA -0.014 4.340 4.340 0.023 0.000 0.215 219 L C 2.032 178.926 176.870 0.040 0.000 1.108 219 L CA 0.226 55.104 54.840 0.063 0.000 0.830 219 L CB -0.385 41.628 42.059 -0.076 0.000 0.959 219 L HN 0.092 nan 8.230 nan 0.000 0.457 220 Y N 2.557 122.812 120.300 -0.076 0.000 2.029 220 Y HA -0.456 4.106 4.550 0.021 0.000 0.269 220 Y C 2.609 178.419 175.900 -0.149 0.000 1.201 220 Y CA 2.590 60.627 58.100 -0.105 0.000 1.115 220 Y CB -0.222 38.140 38.460 -0.163 0.000 0.945 220 Y HN 0.220 nan 8.280 nan 0.000 0.497 221 K N -1.697 118.583 120.400 -0.200 0.000 2.281 221 K HA -0.215 4.118 4.320 0.023 0.000 0.203 221 K C 1.252 177.570 176.600 -0.471 0.000 1.046 221 K CA 2.014 58.064 56.287 -0.396 0.000 0.938 221 K CB -0.695 31.504 32.500 -0.501 0.000 0.737 221 K HN 0.467 nan 8.250 nan 0.000 0.458 222 Y N 0.450 120.678 120.300 -0.122 0.000 2.524 222 Y HA 0.076 4.640 4.550 0.022 0.000 0.270 222 Y C 2.100 177.935 175.900 -0.108 0.000 1.094 222 Y CA 0.131 58.168 58.100 -0.105 0.000 1.276 222 Y CB 0.624 39.026 38.460 -0.096 0.000 1.130 222 Y HN 0.062 nan 8.280 nan 0.000 0.536 223 V N -4.300 115.606 119.914 -0.014 0.000 3.645 223 V HA 0.250 4.384 4.120 0.023 0.000 0.275 223 V C 0.159 176.278 176.094 0.043 0.000 1.356 223 V CA -0.239 62.064 62.300 0.005 0.000 1.051 223 V CB -0.552 31.139 31.823 -0.219 0.000 0.828 223 V HN 0.034 nan 8.190 nan 0.000 0.441 224 F N 2.004 121.743 119.950 -0.352 0.000 2.438 224 F HA 0.497 5.036 4.527 0.021 0.000 0.356 224 F C 0.891 176.522 175.800 -0.282 0.000 1.099 224 F CA -0.346 57.360 58.000 -0.490 0.000 1.185 224 F CB 0.383 38.630 39.000 -1.255 0.000 1.115 224 F HN 0.282 nan 8.300 nan 0.000 0.526 225 C N 6.993 125.783 119.300 -0.850 0.000 3.268 225 C HA -0.154 4.320 4.460 0.023 0.000 0.277 225 C C -2.427 172.426 174.990 -0.229 0.000 1.259 225 C CA -1.138 57.549 59.018 -0.552 0.000 2.353 225 C CB -2.676 24.694 27.740 -0.617 0.000 1.482 225 C HN 0.713 nan 8.230 nan 0.000 0.513 226 P HA 0.189 nan 4.420 nan 0.000 0.271 226 P C 0.733 178.004 177.300 -0.048 0.000 1.216 226 P CA 0.423 63.491 63.100 -0.053 0.000 0.776 226 P CB 0.457 32.156 31.700 -0.003 0.000 0.881 227 E N 0.282 120.463 120.200 -0.031 0.000 2.401 227 E HA -0.131 4.233 4.350 0.023 0.000 0.199 227 E C 1.179 177.768 176.600 -0.018 0.000 1.023 227 E CA 0.931 57.316 56.400 -0.024 0.000 0.859 227 E CB -0.234 29.457 29.700 -0.015 0.000 0.780 227 E HN 0.420 nan 8.360 nan 0.000 0.523 228 T N 0.542 115.088 114.554 -0.013 0.000 3.169 228 T HA -0.006 4.358 4.350 0.023 0.000 0.250 228 T C 0.331 175.025 174.700 -0.010 0.000 1.111 228 T CA 0.489 62.584 62.100 -0.008 0.000 1.010 228 T CB -0.007 68.861 68.868 -0.000 0.000 0.984 228 T HN 0.304 nan 8.240 nan 0.000 0.537 229 T N -1.394 113.148 114.554 -0.019 0.000 2.888 229 T HA 0.410 4.773 4.350 0.023 0.000 0.288 229 T C 0.144 174.828 174.700 -0.027 0.000 1.063 229 T CA -0.657 61.431 62.100 -0.021 0.000 1.010 229 T CB 1.590 70.443 68.868 -0.025 0.000 1.214 229 T HN 0.039 nan 8.240 nan 0.000 0.533 230 D N -0.643 119.743 120.400 -0.023 0.000 2.336 230 D HA 0.074 4.728 4.640 0.023 0.000 0.228 230 D C 0.340 176.621 176.300 -0.031 0.000 1.120 230 D CA -0.200 53.787 54.000 -0.023 0.000 0.839 230 D CB -0.190 40.601 40.800 -0.015 0.000 0.932 230 D HN 0.422 nan 8.370 nan 0.000 0.509 231 D N 1.732 122.102 120.400 -0.049 0.000 2.106 231 D HA -0.230 4.423 4.640 0.023 0.000 0.191 231 D C 1.752 178.012 176.300 -0.068 0.000 0.997 231 D CA 1.408 55.364 54.000 -0.074 0.000 0.834 231 D CB -0.137 40.582 40.800 -0.136 0.000 0.956 231 D HN 0.527 nan 8.370 nan 0.000 0.448 232 E N 0.622 120.782 120.200 -0.067 0.000 2.077 232 E HA -0.186 4.178 4.350 0.023 0.000 0.193 232 E C 1.782 178.367 176.600 -0.024 0.000 0.989 232 E CA 1.032 57.405 56.400 -0.044 0.000 0.800 232 E CB 0.135 29.812 29.700 -0.038 0.000 0.746 232 E HN 0.131 nan 8.360 nan 0.000 0.452 233 K N 0.280 120.667 120.400 -0.022 0.000 2.147 233 K HA -0.142 4.192 4.320 0.023 0.000 0.205 233 K C 2.209 178.803 176.600 -0.010 0.000 1.049 233 K CA 1.270 57.550 56.287 -0.013 0.000 0.936 233 K CB -0.008 32.486 32.500 -0.011 0.000 0.722 233 K HN 0.080 nan 8.250 nan 0.000 0.446 234 K N 0.613 121.005 120.400 -0.014 0.000 2.103 234 K HA -0.100 4.234 4.320 0.023 0.000 0.204 234 K C 1.595 178.192 176.600 -0.005 0.000 1.052 234 K CA 1.135 57.417 56.287 -0.009 0.000 0.945 234 K CB 0.036 32.530 32.500 -0.010 0.000 0.722 234 K HN 0.098 nan 8.250 nan 0.000 0.443 235 D N 1.265 121.660 120.400 -0.008 0.000 2.123 235 D HA -0.152 4.502 4.640 0.023 0.000 0.196 235 D C 1.939 178.242 176.300 0.005 0.000 0.992 235 D CA 1.043 55.044 54.000 0.003 0.000 0.833 235 D CB -0.112 40.691 40.800 0.005 0.000 0.954 235 D HN 0.141 nan 8.370 nan 0.000 0.455 236 L N 0.497 121.721 121.223 0.001 0.000 2.056 236 L HA -0.087 4.266 4.340 0.023 0.000 0.207 236 L C 2.560 179.432 176.870 0.003 0.000 1.078 236 L CA 0.971 55.813 54.840 0.003 0.000 0.749 236 L CB -0.392 41.668 42.059 0.001 0.000 0.901 236 L HN -0.033 nan 8.230 nan 0.000 0.433 237 A N 0.160 122.981 122.820 0.003 0.000 1.898 237 A HA -0.221 4.113 4.320 0.023 0.000 0.216 237 A C 2.208 179.795 177.584 0.005 0.000 1.181 237 A CA 1.616 53.656 52.037 0.005 0.000 0.620 237 A CB -0.588 18.414 19.000 0.004 0.000 0.819 237 A HN 0.304 nan 8.150 nan 0.000 0.442 238 I N -0.074 120.498 120.570 0.003 0.000 2.286 238 I HA -0.253 3.931 4.170 0.023 0.000 0.248 238 I C 2.468 178.583 176.117 -0.003 0.000 1.115 238 I CA 2.144 63.445 61.300 0.001 0.000 1.392 238 I CB -0.399 37.602 38.000 0.002 0.000 1.065 238 I HN 0.583 nan 8.210 nan 0.000 0.418 239 Q N 0.315 120.114 119.800 -0.001 0.000 2.050 239 Q HA -0.270 4.084 4.340 0.023 0.000 0.202 239 Q C 2.348 178.345 176.000 -0.005 0.000 0.980 239 Q CA 1.777 57.578 55.803 -0.004 0.000 0.840 239 Q CB -0.191 28.547 28.738 0.001 0.000 0.898 239 Q HN 0.466 nan 8.270 nan 0.000 0.424 240 K N -0.085 120.316 120.400 0.002 0.000 2.057 240 K HA -0.209 4.125 4.320 0.023 0.000 0.207 240 K C 2.295 178.901 176.600 0.009 0.000 1.049 240 K CA 1.366 57.657 56.287 0.007 0.000 0.931 240 K CB -0.074 32.432 32.500 0.011 0.000 0.714 240 K HN 0.010 nan 8.250 nan 0.000 0.440 241 R N 1.487 121.992 120.500 0.008 0.000 2.083 241 R HA -0.078 4.276 4.340 0.023 0.000 0.237 241 R C 1.896 178.189 176.300 -0.011 0.000 1.137 241 R CA 1.553 57.659 56.100 0.010 0.000 0.951 241 R CB -0.613 29.693 30.300 0.010 0.000 0.851 241 R HN 0.194 nan 8.270 nan 0.000 0.434 242 I N 0.159 120.713 120.570 -0.026 0.000 2.252 242 I HA -0.220 3.963 4.170 0.023 0.000 0.245 242 I C 2.658 178.737 176.117 -0.064 0.000 1.102 242 I CA 1.461 62.727 61.300 -0.057 0.000 1.385 242 I CB -0.366 37.600 38.000 -0.057 0.000 1.064 242 I HN 0.251 nan 8.210 nan 0.000 0.414 243 R N 1.431 121.910 120.500 -0.034 0.000 2.152 243 R HA -0.137 4.217 4.340 0.023 0.000 0.232 243 R C 2.047 178.348 176.300 0.002 0.000 1.117 243 R CA 1.421 57.508 56.100 -0.021 0.000 0.981 243 R CB -0.114 30.182 30.300 -0.006 0.000 0.870 243 R HN 0.355 nan 8.270 nan 0.000 0.451 244 A N 0.125 122.954 122.820 0.016 0.000 2.208 244 A HA 0.124 4.458 4.320 0.023 0.000 0.209 244 A C 1.444 179.076 177.584 0.079 0.000 1.161 244 A CA 0.279 52.363 52.037 0.079 0.000 0.782 244 A CB 0.187 19.240 19.000 0.087 0.000 0.816 244 A HN 0.320 nan 8.150 nan 0.000 0.477 245 L N -1.166 119.985 121.223 -0.120 0.000 2.910 245 L HA 0.226 4.579 4.340 0.023 0.000 0.252 245 L C 1.671 178.227 176.870 -0.524 0.000 1.195 245 L CA -0.159 54.386 54.840 -0.492 0.000 1.003 245 L CB 0.055 41.884 42.059 -0.384 0.000 1.328 245 L HN 0.256 nan 8.230 nan 0.000 0.540 246 R N 0.737 121.106 120.500 -0.218 0.000 2.341 246 R HA -0.117 4.237 4.340 0.023 0.000 0.213 246 R C 1.621 177.875 176.300 -0.077 0.000 1.082 246 R CA 1.060 57.081 56.100 -0.132 0.000 1.017 246 R CB -0.039 30.239 30.300 -0.037 0.000 0.860 246 R HN 0.626 nan 8.270 nan 0.000 0.473 247 W N -0.615 120.638 121.300 -0.077 0.000 3.003 247 W HA 0.184 4.862 4.660 0.029 0.000 0.257 247 W C -0.191 176.235 176.519 -0.155 0.000 1.308 247 W CA -0.286 56.980 57.345 -0.130 0.000 1.529 247 W CB -0.343 29.012 29.460 -0.175 0.000 1.115 247 W HN -0.292 nan 8.180 nan 0.000 0.659 248 V N 4.064 123.670 119.914 -0.514 0.000 2.521 248 V HA 0.067 4.201 4.120 0.023 0.000 0.286 248 V C 1.095 177.151 176.094 -0.064 0.000 1.034 248 V CA 0.713 62.781 62.300 -0.387 0.000 1.045 248 V CB 0.504 32.031 31.823 -0.493 0.000 0.974 248 V HN 0.159 nan 8.190 nan 0.000 0.480 249 T N 3.233 117.783 114.554 -0.006 0.000 2.944 249 T HA 0.444 4.808 4.350 0.023 0.000 0.284 249 T C -1.879 172.792 174.700 -0.048 0.000 1.010 249 T CA -2.100 60.017 62.100 0.029 0.000 1.025 249 T CB 1.880 70.747 68.868 -0.002 0.000 1.079 249 T HN 0.391 nan 8.240 nan 0.000 0.516 250 P HA 0.005 nan 4.420 nan 0.000 0.220 250 P C 0.396 177.556 177.300 -0.234 0.000 1.148 250 P CA 0.770 63.570 63.100 -0.500 0.000 0.803 250 P CB 0.030 31.263 31.700 -0.778 0.000 0.782 254 C N 0.850 120.114 119.300 -0.059 0.000 4.454 254 C HA -0.126 4.348 4.460 0.023 0.000 0.298 254 C C 0.986 175.919 174.990 -0.095 0.000 1.384 254 C CA -0.131 58.852 59.018 -0.059 0.000 2.002 254 C CB -3.104 24.619 27.740 -0.028 0.000 1.249 254 C HN 0.271 nan 8.230 nan 0.000 0.783 255 V N 1.695 121.518 119.914 -0.152 0.000 2.455 255 V HA 0.245 4.379 4.120 0.023 0.000 0.273 255 V C -1.249 174.748 176.094 -0.161 0.000 1.045 255 V CA -0.461 61.725 62.300 -0.190 0.000 0.976 255 V CB 1.316 32.946 31.823 -0.321 0.000 0.993 255 V HN 0.235 nan 8.190 nan 0.000 0.475 256 P HA 0.206 nan 4.420 nan 0.000 0.225 256 P C -0.685 176.569 177.300 -0.076 0.000 1.768 256 P CA 0.282 63.340 63.100 -0.072 0.000 0.943 256 P CB -0.000 31.680 31.700 -0.034 0.000 1.936 257 V N 1.284 121.128 119.914 -0.117 0.000 2.623 257 V HA 0.271 4.404 4.120 0.023 0.000 0.304 257 V C -0.259 175.773 176.094 -0.104 0.000 1.054 257 V CA -0.638 61.600 62.300 -0.103 0.000 0.882 257 V CB 2.378 34.124 31.823 -0.129 0.000 1.002 257 V HN 0.167 nan 8.190 nan 0.000 0.424 258 N N 3.315 121.982 118.700 -0.056 0.000 2.621 258 N HA 0.286 5.039 4.740 0.023 0.000 0.237 258 N C 0.643 176.139 175.510 -0.023 0.000 0.997 258 N CA -0.353 52.671 53.050 -0.043 0.000 0.918 258 N CB 0.996 39.467 38.487 -0.026 0.000 1.122 258 N HN 0.703 nan 8.380 nan 0.000 0.510 259 E N 1.009 121.197 120.200 -0.021 0.000 2.478 259 E HA -0.101 4.263 4.350 0.023 0.000 0.198 259 E C 0.142 176.744 176.600 0.003 0.000 1.046 259 E CA 0.453 56.856 56.400 0.004 0.000 0.870 259 E CB 0.290 30.007 29.700 0.029 0.000 0.818 259 E HN 0.590 nan 8.360 nan 0.000 0.527 260 D N 0.483 120.882 120.400 -0.003 0.000 2.371 260 D HA -0.017 4.637 4.640 0.023 0.000 0.221 260 D C 0.285 176.586 176.300 0.001 0.000 0.986 260 D CA 0.644 54.644 54.000 -0.000 0.000 0.899 260 D CB 0.269 41.067 40.800 -0.003 0.000 0.902 260 D HN 0.232 nan 8.370 nan 0.000 0.530 261 I N 1.526 122.096 120.570 0.001 0.000 2.306 261 I HA 0.103 4.287 4.170 0.023 0.000 0.288 261 I C -1.539 174.581 176.117 0.004 0.000 1.036 261 I CA -2.043 59.259 61.300 0.003 0.000 1.221 261 I CB 1.809 39.811 38.000 0.004 0.000 1.385 261 I HN -0.347 nan 8.210 nan 0.000 0.472 262 P HA -0.274 nan 4.420 nan 0.000 0.222 262 P C 1.160 178.462 177.300 0.003 0.000 1.159 262 P CA 1.746 64.848 63.100 0.003 0.000 0.920 262 P CB 0.205 31.907 31.700 0.003 0.000 0.793 263 E N -0.953 119.251 120.200 0.007 0.000 2.097 263 E HA -0.152 4.212 4.350 0.023 0.000 0.196 263 E C 1.961 178.568 176.600 0.011 0.000 1.000 263 E CA 1.324 57.730 56.400 0.010 0.000 0.804 263 E CB -0.678 29.032 29.700 0.017 0.000 0.740 263 E HN 0.096 nan 8.360 nan 0.000 0.454 264 V N 0.814 120.735 119.914 0.012 0.000 2.358 264 V HA -0.246 3.888 4.120 0.023 0.000 0.246 264 V C 2.444 178.544 176.094 0.010 0.000 1.047 264 V CA 1.818 64.127 62.300 0.014 0.000 1.035 264 V CB -0.458 31.371 31.823 0.010 0.000 0.658 264 V HN 0.264 nan 8.190 nan 0.000 0.452 265 S N -0.629 115.075 115.700 0.006 0.000 2.370 265 S HA -0.148 4.336 4.470 0.023 0.000 0.226 265 S C 0.880 175.473 174.600 -0.012 0.000 1.033 265 S CA 1.321 59.524 58.200 0.005 0.000 1.011 265 S CB -0.444 62.758 63.200 0.004 0.000 0.852 265 S HN 0.677 nan 8.310 nan 0.000 0.457 269 V N 0.949 120.823 119.914 -0.067 0.000 2.407 269 V HA -0.240 3.894 4.120 0.023 0.000 0.248 269 V C 2.336 178.357 176.094 -0.121 0.000 1.055 269 V CA 2.715 64.966 62.300 -0.081 0.000 1.049 269 V CB -0.704 31.079 31.823 -0.067 0.000 0.662 269 V HN 0.520 nan 8.190 nan 0.000 0.455 270 K N 0.271 120.542 120.400 -0.214 0.000 2.097 270 K HA -0.112 4.222 4.320 0.023 0.000 0.206 270 K C 2.310 178.747 176.600 -0.270 0.000 1.049 270 K CA 1.412 57.466 56.287 -0.388 0.000 0.933 270 K CB -0.384 31.589 32.500 -0.878 0.000 0.717 270 K HN 0.487 nan 8.250 nan 0.000 0.442 271 A N 1.501 124.239 122.820 -0.137 0.000 1.873 271 A HA -0.134 4.200 4.320 0.023 0.000 0.215 271 A C 2.111 179.706 177.584 0.018 0.000 1.186 271 A CA 1.206 53.284 52.037 0.069 0.000 0.616 271 A CB -0.539 18.497 19.000 0.060 0.000 0.823 271 A HN 0.158 nan 8.150 nan 0.000 0.442 272 I N -0.278 120.270 120.570 -0.036 0.000 2.226 272 I HA -0.240 3.944 4.170 0.023 0.000 0.245 272 I C 2.576 178.677 176.117 -0.027 0.000 1.100 272 I CA 1.752 63.023 61.300 -0.047 0.000 1.374 272 I CB -0.704 37.252 38.000 -0.073 0.000 1.057 272 I HN 0.275 nan 8.210 nan 0.000 0.413 273 T N 0.191 114.728 114.554 -0.030 0.000 2.665 273 T HA -0.218 4.146 4.350 0.023 0.000 0.268 273 T C 1.523 176.231 174.700 0.013 0.000 1.035 273 T CA 1.728 63.818 62.100 -0.016 0.000 1.151 273 T CB -0.318 68.533 68.868 -0.028 0.000 0.862 273 T HN 0.343 nan 8.240 nan 0.000 0.438 274 D N 0.458 120.886 120.400 0.047 0.000 2.149 274 D HA 0.007 4.661 4.640 0.023 0.000 0.201 274 D C 2.067 178.394 176.300 0.045 0.000 0.972 274 D CA 0.518 54.557 54.000 0.065 0.000 0.835 274 D CB -0.306 40.563 40.800 0.115 0.000 0.966 274 D HN 0.237 nan 8.370 nan 0.000 0.476 275 I N 1.119 121.709 120.570 0.033 0.000 2.286 275 I HA -0.178 4.006 4.170 0.023 0.000 0.248 275 I C 2.186 178.317 176.117 0.024 0.000 1.115 275 I CA 0.844 62.160 61.300 0.026 0.000 1.392 275 I CB -0.062 37.938 38.000 0.000 0.000 1.065 275 I HN -0.068 nan 8.210 nan 0.000 0.418 276 I N -0.284 120.291 120.570 0.009 0.000 2.286 276 I HA -0.174 4.010 4.170 0.023 0.000 0.245 276 I C 1.316 177.438 176.117 0.009 0.000 1.104 276 I CA 0.566 61.870 61.300 0.005 0.000 1.397 276 I CB -0.417 37.578 38.000 -0.009 0.000 1.072 276 I HN 0.226 nan 8.210 nan 0.000 0.417 280 S N -0.452 115.183 115.700 -0.108 0.000 2.593 280 S HA 0.203 4.687 4.470 0.023 0.000 0.217 280 S C 0.675 175.151 174.600 -0.207 0.000 0.966 280 S CA -0.139 57.970 58.200 -0.152 0.000 0.914 280 S CB 0.044 63.186 63.200 -0.097 0.000 0.776 280 S HN -0.032 nan 8.310 nan 0.000 0.523 281 K N 1.504 121.795 120.400 -0.181 0.000 2.130 281 K HA 0.429 4.763 4.320 0.023 0.000 0.268 281 K C 0.522 176.945 176.600 -0.295 0.000 0.983 281 K CA -0.445 55.736 56.287 -0.177 0.000 0.893 281 K CB 1.299 33.764 32.500 -0.058 0.000 1.066 281 K HN 0.189 nan 8.250 nan 0.000 0.450 282 R N 0.274 120.568 120.500 -0.343 0.000 2.123 282 R HA 0.117 4.471 4.340 0.023 0.000 0.209 282 R C 0.398 176.740 176.300 0.069 0.000 1.078 282 R CA 0.175 56.004 56.100 -0.452 0.000 1.028 282 R CB 0.213 30.162 30.300 -0.585 0.000 0.939 282 R HN 0.226 nan 8.270 nan 0.000 0.463 283 V N 3.401 123.350 119.914 0.058 0.000 2.555 283 V HA 0.044 4.178 4.120 0.023 0.000 0.286 283 V C -1.622 174.585 176.094 0.188 0.000 1.044 283 V CA -1.073 61.309 62.300 0.137 0.000 1.026 283 V CB 1.220 33.073 31.823 0.051 0.000 0.981 283 V HN 0.034 nan 8.190 nan 0.000 0.480 284 P HA -0.156 nan 4.420 nan 0.000 0.216 284 P C 1.750 179.089 177.300 0.066 0.000 1.153 284 P CA 1.195 64.366 63.100 0.119 0.000 0.858 284 P CB 0.113 31.796 31.700 -0.029 0.000 0.789 285 R N -0.278 120.242 120.500 0.034 0.000 2.096 285 R HA -0.144 4.210 4.340 0.023 0.000 0.235 285 R C 1.483 177.803 176.300 0.034 0.000 1.127 285 R CA 1.677 57.785 56.100 0.012 0.000 0.968 285 R CB -0.547 29.747 30.300 -0.010 0.000 0.861 285 R HN 0.134 nan 8.270 nan 0.000 0.440 286 D N 0.103 120.529 120.400 0.043 0.000 2.183 286 D HA -0.095 4.559 4.640 0.023 0.000 0.203 286 D C 1.642 177.979 176.300 0.061 0.000 0.969 286 D CA 1.033 55.056 54.000 0.039 0.000 0.842 286 D CB 0.040 40.851 40.800 0.018 0.000 0.957 286 D HN 0.216 nan 8.370 nan 0.000 0.484 287 K N 0.235 120.691 120.400 0.094 0.000 2.097 287 K HA -0.035 4.299 4.320 0.023 0.000 0.206 287 K C 2.238 178.915 176.600 0.128 0.000 1.049 287 K CA 0.474 56.837 56.287 0.127 0.000 0.933 287 K CB -0.056 32.570 32.500 0.210 0.000 0.717 287 K HN 0.131 nan 8.250 nan 0.000 0.442 288 L N 0.392 121.679 121.223 0.107 0.000 2.056 288 L HA -0.172 4.182 4.340 0.023 0.000 0.207 288 L C 2.520 179.461 176.870 0.118 0.000 1.078 288 L CA 1.009 55.918 54.840 0.115 0.000 0.749 288 L CB -0.466 41.627 42.059 0.058 0.000 0.901 288 L HN 0.200 nan 8.230 nan 0.000 0.433 289 A N -0.954 121.917 122.820 0.084 0.000 1.940 289 A HA -0.256 4.078 4.320 0.023 0.000 0.219 289 A C 2.380 180.005 177.584 0.069 0.000 1.176 289 A CA 1.958 54.039 52.037 0.073 0.000 0.631 289 A CB -1.181 17.848 19.000 0.049 0.000 0.814 289 A HN 0.561 nan 8.150 nan 0.000 0.446 290 C N -0.812 118.531 119.300 0.071 0.000 2.446 290 C HA -0.044 4.430 4.460 0.023 0.000 0.277 290 C C 2.547 177.578 174.990 0.067 0.000 1.275 290 C CA 0.855 59.912 59.018 0.064 0.000 1.727 290 C CB -1.306 26.473 27.740 0.065 0.000 2.010 290 C HN 0.639 nan 8.230 nan 0.000 0.486 291 I N 0.680 121.309 120.570 0.098 0.000 2.226 291 I HA -0.214 3.970 4.170 0.023 0.000 0.245 291 I C 2.549 178.680 176.117 0.022 0.000 1.100 291 I CA 1.684 63.043 61.300 0.098 0.000 1.374 291 I CB -0.765 37.350 38.000 0.193 0.000 1.057 291 I HN 0.343 nan 8.210 nan 0.000 0.413 292 T N 0.666 115.257 114.554 0.062 0.000 2.708 292 T HA -0.167 4.197 4.350 0.023 0.000 0.266 292 T C 1.898 176.543 174.700 -0.091 0.000 1.037 292 T CA 1.273 63.376 62.100 0.005 0.000 1.146 292 T CB -0.133 68.853 68.868 0.196 0.000 0.865 292 T HN 0.300 nan 8.240 nan 0.000 0.435 293 K N 0.363 120.740 120.400 -0.038 0.000 2.063 293 K HA -0.105 4.229 4.320 0.023 0.000 0.208 293 K C 2.718 179.240 176.600 -0.130 0.000 1.048 293 K CA 1.309 57.535 56.287 -0.102 0.000 0.928 293 K CB -0.580 31.903 32.500 -0.029 0.000 0.713 293 K HN 0.391 nan 8.250 nan 0.000 0.442 294 C N 0.856 120.149 119.300 -0.012 0.000 2.436 294 C HA -0.123 4.351 4.460 0.023 0.000 0.277 294 C C 2.719 177.716 174.990 0.013 0.000 1.241 294 C CA 1.439 60.492 59.018 0.059 0.000 1.721 294 C CB -0.876 26.885 27.740 0.035 0.000 2.043 294 C HN 0.391 nan 8.230 nan 0.000 0.472 295 S N 0.291 115.934 115.700 -0.095 0.000 2.399 295 S HA -0.145 4.339 4.470 0.023 0.000 0.231 295 S C 1.839 176.502 174.600 0.106 0.000 1.022 295 S CA 1.470 59.644 58.200 -0.043 0.000 0.983 295 S CB -0.317 62.566 63.200 -0.528 0.000 0.803 295 S HN 0.710 nan 8.310 nan 0.000 0.480 296 K N 0.186 120.580 120.400 -0.011 0.000 2.148 296 K HA -0.039 4.295 4.320 0.023 0.000 0.204 296 K C 1.876 178.526 176.600 0.083 0.000 1.050 296 K CA 0.954 57.288 56.287 0.078 0.000 0.942 296 K CB -0.173 32.289 32.500 -0.064 0.000 0.724 296 K HN 0.414 nan 8.250 nan 0.000 0.446 297 H N 0.724 119.851 119.070 0.095 0.000 2.395 297 H HA -0.002 4.567 4.556 0.023 0.000 0.299 297 H C 2.160 177.528 175.328 0.068 0.000 1.070 297 H CA 0.948 57.038 56.048 0.070 0.000 1.356 297 H CB -0.119 29.663 29.762 0.033 0.000 1.401 297 H HN 0.140 nan 8.280 nan 0.000 0.524 298 I N 0.112 120.780 120.570 0.163 0.000 2.163 298 I HA -0.297 3.887 4.170 0.023 0.000 0.243 298 I C 2.076 178.200 176.117 0.012 0.000 1.085 298 I CA 1.325 62.645 61.300 0.032 0.000 1.347 298 I CB -0.378 37.581 38.000 -0.069 0.000 1.044 298 I HN 0.055 nan 8.210 nan 0.000 0.408 299 F N 0.987 121.039 119.950 0.170 0.000 2.216 299 F HA -0.215 4.319 4.527 0.011 0.000 0.300 299 F C 2.370 178.230 175.800 0.100 0.000 1.085 299 F CA 1.203 59.289 58.000 0.144 0.000 1.326 299 F CB -0.458 38.612 39.000 0.117 0.000 1.027 299 F HN 0.160 nan 8.300 nan 0.000 0.497 300 N N 0.248 119.100 118.700 0.253 0.000 2.216 300 N HA -0.087 4.667 4.740 0.023 0.000 0.183 300 N C 2.038 177.621 175.510 0.123 0.000 1.017 300 N CA 1.161 54.314 53.050 0.172 0.000 0.861 300 N CB -0.604 37.979 38.487 0.160 0.000 0.986 300 N HN 0.255 nan 8.380 nan 0.000 0.428 301 A N 1.377 124.261 122.820 0.105 0.000 1.902 301 A HA -0.058 4.275 4.320 0.023 0.000 0.217 301 A C 2.286 179.897 177.584 0.045 0.000 1.181 301 A CA 0.900 52.973 52.037 0.060 0.000 0.623 301 A CB -0.578 18.447 19.000 0.041 0.000 0.818 301 A HN 0.192 nan 8.150 nan 0.000 0.443 302 I N -0.791 119.811 120.570 0.053 0.000 2.286 302 I HA -0.216 3.967 4.170 0.023 0.000 0.245 302 I C 2.511 178.674 176.117 0.075 0.000 1.104 302 I CA 1.660 62.989 61.300 0.049 0.000 1.397 302 I CB -0.278 37.754 38.000 0.054 0.000 1.072 302 I HN 0.362 nan 8.210 nan 0.000 0.417 303 K N 1.693 122.160 120.400 0.111 0.000 2.032 303 K HA -0.190 4.144 4.320 0.023 0.000 0.209 303 K C 2.142 178.781 176.600 0.065 0.000 1.048 303 K CA 1.661 58.007 56.287 0.098 0.000 0.927 303 K CB -0.103 32.465 32.500 0.113 0.000 0.712 303 K HN 0.227 nan 8.250 nan 0.000 0.441 304 I N 0.622 121.228 120.570 0.059 0.000 2.179 304 I HA -0.268 3.916 4.170 0.023 0.000 0.242 304 I C 2.219 178.354 176.117 0.030 0.000 1.088 304 I CA 1.449 62.774 61.300 0.042 0.000 1.357 304 I CB -0.477 37.547 38.000 0.040 0.000 1.051 304 I HN 0.273 nan 8.210 nan 0.000 0.409 305 T N 0.886 115.455 114.554 0.025 0.000 2.622 305 T HA -0.201 4.163 4.350 0.023 0.000 0.266 305 T C 1.836 176.545 174.700 0.014 0.000 1.047 305 T CA 1.476 63.583 62.100 0.012 0.000 1.159 305 T CB -0.205 68.662 68.868 -0.001 0.000 0.863 305 T HN 0.318 nan 8.240 nan 0.000 0.422 306 K N 0.799 121.213 120.400 0.023 0.000 2.366 306 K HA 0.088 4.422 4.320 0.023 0.000 0.198 306 K C 0.638 177.254 176.600 0.026 0.000 1.044 306 K CA 0.576 56.878 56.287 0.024 0.000 0.973 306 K CB -0.075 32.445 32.500 0.033 0.000 0.767 306 K HN 0.432 nan 8.250 nan 0.000 0.475 307 N N 1.061 119.779 118.700 0.030 0.000 2.800 307 N HA -0.223 4.531 4.740 0.023 0.000 0.250 307 N C -0.810 174.718 175.510 0.031 0.000 1.078 307 N CA 1.031 54.098 53.050 0.028 0.000 0.804 307 N CB -0.823 37.676 38.487 0.021 0.000 1.135 307 N HN 0.561 nan 8.380 nan 0.000 0.565 308 E N -1.608 118.615 120.200 0.039 0.000 2.449 308 E HA 0.580 4.944 4.350 0.023 0.000 0.278 308 E C -3.222 173.412 176.600 0.056 0.000 0.992 308 E CA -2.134 54.290 56.400 0.040 0.000 0.807 308 E CB 1.506 31.226 29.700 0.033 0.000 1.350 308 E HN -0.243 nan 8.360 nan 0.000 0.462 309 P HA 0.079 nan 4.420 nan 0.000 0.267 309 P C -0.897 176.466 177.300 0.105 0.000 1.200 309 P CA 0.177 63.321 63.100 0.073 0.000 0.772 309 P CB 0.549 32.274 31.700 0.042 0.000 0.855 310 A N 2.663 125.588 122.820 0.175 0.000 2.388 310 A HA 0.378 4.712 4.320 0.023 0.000 0.257 310 A C 0.462 178.165 177.584 0.199 0.000 1.095 310 A CA 0.064 52.231 52.037 0.217 0.000 0.791 310 A CB -0.125 19.098 19.000 0.372 0.000 1.029 310 A HN 0.493 nan 8.150 nan 0.000 0.489 311 S N 0.524 116.317 115.700 0.155 0.000 2.632 311 S HA 0.419 4.903 4.470 0.023 0.000 0.267 311 S C 1.719 176.430 174.600 0.185 0.000 1.276 311 S CA -0.072 58.206 58.200 0.131 0.000 0.998 311 S CB 1.343 64.597 63.200 0.090 0.000 0.953 311 S HN 1.113 nan 8.310 nan 0.000 0.547 312 A N 2.061 124.973 122.820 0.154 0.000 1.865 312 A HA -0.179 4.155 4.320 0.023 0.000 0.217 312 A C 1.664 179.375 177.584 0.212 0.000 1.191 312 A CA 1.978 54.130 52.037 0.191 0.000 0.623 312 A CB -0.921 18.155 19.000 0.127 0.000 0.826 312 A HN 0.897 nan 8.150 nan 0.000 0.444 313 D N -0.354 120.130 120.400 0.140 0.000 2.392 313 D HA -0.104 4.550 4.640 0.023 0.000 0.228 313 D C 0.505 176.855 176.300 0.082 0.000 1.003 313 D CA 0.999 55.062 54.000 0.105 0.000 0.917 313 D CB -0.480 40.361 40.800 0.068 0.000 0.890 313 D HN 0.396 nan 8.370 nan 0.000 0.532 314 D N -0.486 119.982 120.400 0.114 0.000 2.271 314 D HA -0.030 4.624 4.640 0.023 0.000 0.206 314 D C 1.445 177.763 176.300 0.030 0.000 0.967 314 D CA 0.104 54.140 54.000 0.061 0.000 0.867 314 D CB -0.310 40.539 40.800 0.081 0.000 0.960 314 D HN 0.169 nan 8.370 nan 0.000 0.509 315 F N 1.832 121.750 119.950 -0.054 0.000 2.014 315 F HA -0.184 4.330 4.527 -0.021 0.000 0.295 315 F C 2.173 177.885 175.800 -0.147 0.000 1.145 315 F CA 0.917 58.822 58.000 -0.158 0.000 1.178 315 F CB -0.741 38.266 39.000 0.011 0.000 0.972 315 F HN -0.122 nan 8.300 nan 0.000 0.476 316 L N 1.238 122.338 121.223 -0.206 0.000 2.021 316 L HA -0.175 4.179 4.340 0.023 0.000 0.215 316 L C -0.845 175.774 176.870 -0.418 0.000 1.074 316 L CA 2.423 57.049 54.840 -0.358 0.000 0.760 316 L CB -2.094 39.879 42.059 -0.144 0.000 0.889 316 L HN 0.062 nan 8.230 nan 0.000 0.433 317 P HA -0.106 nan 4.420 nan 0.000 0.216 317 P C 1.569 178.697 177.300 -0.286 0.000 1.150 317 P CA 1.870 64.772 63.100 -0.329 0.000 0.837 317 P CB -0.138 31.429 31.700 -0.222 0.000 0.786 318 T N -0.409 113.962 114.554 -0.305 0.000 2.857 318 T HA -0.091 4.272 4.350 0.023 0.000 0.266 318 T C 1.623 176.150 174.700 -0.288 0.000 1.048 318 T CA 0.744 62.694 62.100 -0.251 0.000 1.139 318 T CB -0.776 67.932 68.868 -0.267 0.000 0.874 318 T HN 0.004 nan 8.240 nan 0.000 0.455 319 L N 1.053 121.964 121.223 -0.520 0.000 2.093 319 L HA 0.154 4.508 4.340 0.023 0.000 0.208 319 L C 2.040 178.730 176.870 -0.299 0.000 1.085 319 L CA 1.401 55.949 54.840 -0.487 0.000 0.755 319 L CB -0.575 41.046 42.059 -0.729 0.000 0.904 319 L HN 0.238 nan 8.230 nan 0.000 0.435 320 I N -1.628 118.762 120.570 -0.300 0.000 2.286 320 I HA -0.322 3.862 4.170 0.023 0.000 0.248 320 I C 2.302 178.339 176.117 -0.133 0.000 1.115 320 I CA 1.412 62.575 61.300 -0.227 0.000 1.392 320 I CB -0.410 37.373 38.000 -0.360 0.000 1.065 320 I HN 0.335 nan 8.210 nan 0.000 0.418 321 Y N 1.345 121.506 120.300 -0.231 0.000 2.163 321 Y HA -0.236 4.324 4.550 0.018 0.000 0.288 321 Y C 2.308 178.117 175.900 -0.151 0.000 1.136 321 Y CA 1.460 59.454 58.100 -0.177 0.000 1.147 321 Y CB -0.217 38.142 38.460 -0.168 0.000 0.987 321 Y HN -0.028 nan 8.280 nan 0.000 0.509 322 I N -0.621 119.842 120.570 -0.179 0.000 2.208 322 I HA -0.293 3.890 4.170 0.023 0.000 0.245 322 I C 2.378 178.360 176.117 -0.225 0.000 1.097 322 I CA 1.281 62.449 61.300 -0.219 0.000 1.363 322 I CB -0.892 37.028 38.000 -0.133 0.000 1.051 322 I HN 0.094 nan 8.210 nan 0.000 0.413 323 V N -0.066 119.737 119.914 -0.186 0.000 2.427 323 V HA -0.239 3.895 4.120 0.023 0.000 0.248 323 V C 2.379 178.374 176.094 -0.164 0.000 1.051 323 V CA 1.435 63.648 62.300 -0.144 0.000 1.048 323 V CB -0.507 31.249 31.823 -0.112 0.000 0.666 323 V HN 0.354 nan 8.190 nan 0.000 0.456 324 L N -0.420 120.674 121.223 -0.214 0.000 2.093 324 L HA -0.107 4.247 4.340 0.023 0.000 0.208 324 L C 2.547 179.254 176.870 -0.271 0.000 1.085 324 L CA 1.231 55.937 54.840 -0.224 0.000 0.755 324 L CB -0.386 41.535 42.059 -0.231 0.000 0.904 324 L HN 0.244 nan 8.230 nan 0.000 0.435 325 K N -0.333 119.832 120.400 -0.391 0.000 2.305 325 K HA 0.070 4.404 4.320 0.023 0.000 0.199 325 K C 1.872 178.345 176.600 -0.212 0.000 1.047 325 K CA 1.057 57.136 56.287 -0.347 0.000 0.976 325 K CB -0.433 31.768 32.500 -0.497 0.000 0.765 325 K HN 0.295 nan 8.250 nan 0.000 0.474 326 G N 0.850 109.540 108.800 -0.183 0.000 2.545 326 G HA2 -0.159 3.815 3.960 0.023 0.000 0.212 326 G HA3 -0.159 3.815 3.960 0.023 0.000 0.212 326 G C 0.486 175.336 174.900 -0.084 0.000 1.144 326 G CA -0.179 44.851 45.100 -0.117 0.000 0.813 326 G HN 0.278 nan 8.290 nan 0.000 0.531 327 N N 0.686 119.335 118.700 -0.086 0.000 2.686 327 N HA -0.102 4.652 4.740 0.023 0.000 0.261 327 N C -2.436 173.055 175.510 -0.032 0.000 1.001 327 N CA 0.345 53.361 53.050 -0.057 0.000 0.764 327 N CB -0.659 37.797 38.487 -0.052 0.000 0.898 327 N HN 0.181 nan 8.380 nan 0.000 0.544 328 P HA 0.090 nan 4.420 nan 0.000 0.262 328 P C -2.252 175.061 177.300 0.021 0.000 1.182 328 P CA -0.438 62.662 63.100 -0.000 0.000 0.761 328 P CB 0.125 31.830 31.700 0.009 0.000 0.795 329 P HA -0.000 nan 4.420 nan 0.000 0.264 329 P C -0.109 177.245 177.300 0.089 0.000 1.183 329 P CA 0.242 63.371 63.100 0.049 0.000 0.763 329 P CB 0.208 31.934 31.700 0.043 0.000 0.807 330 R N 0.776 121.332 120.500 0.095 0.000 3.034 330 R HA -0.230 4.124 4.340 0.023 0.000 0.237 330 R C 0.959 177.340 176.300 0.135 0.000 0.861 330 R CA -0.270 55.904 56.100 0.123 0.000 0.588 330 R CB -1.714 28.723 30.300 0.228 0.000 1.035 330 R HN 0.396 nan 8.270 nan 0.000 0.488 331 L N 1.027 122.302 121.223 0.086 0.000 1.989 331 L HA -0.248 4.106 4.340 0.023 0.000 0.211 331 L C 2.262 179.184 176.870 0.088 0.000 1.071 331 L CA 1.933 56.822 54.840 0.083 0.000 0.749 331 L CB -0.211 41.872 42.059 0.040 0.000 0.890 331 L HN 0.352 nan 8.230 nan 0.000 0.431 332 Q N -0.877 118.954 119.800 0.053 0.000 2.119 332 Q HA -0.122 4.232 4.340 0.023 0.000 0.201 332 Q C 2.333 178.356 176.000 0.037 0.000 0.972 332 Q CA 1.700 57.526 55.803 0.039 0.000 0.847 332 Q CB -0.389 28.355 28.738 0.011 0.000 0.903 332 Q HN 0.556 nan 8.270 nan 0.000 0.433 333 S N 1.290 116.984 115.700 -0.010 0.000 2.383 333 S HA -0.071 4.413 4.470 0.023 0.000 0.227 333 S C 1.662 176.281 174.600 0.033 0.000 1.026 333 S CA 0.730 58.830 58.200 -0.167 0.000 0.981 333 S CB -0.106 62.803 63.200 -0.485 0.000 0.818 333 S HN 0.385 nan 8.310 nan 0.000 0.472 334 N N 1.362 120.229 118.700 0.277 0.000 2.106 334 N HA 0.025 4.779 4.740 0.023 0.000 0.188 334 N C 1.735 177.499 175.510 0.424 0.000 1.029 334 N CA 1.064 54.398 53.050 0.474 0.000 0.848 334 N CB -0.300 38.412 38.487 0.376 0.000 1.007 334 N HN 0.363 nan 8.380 nan 0.000 0.423 335 I N 1.601 122.357 120.570 0.311 0.000 2.226 335 I HA -0.253 3.931 4.170 0.023 0.000 0.245 335 I C 2.399 178.729 176.117 0.356 0.000 1.100 335 I CA 1.005 62.517 61.300 0.352 0.000 1.374 335 I CB -0.118 37.977 38.000 0.159 0.000 1.057 335 I HN 0.100 nan 8.210 nan 0.000 0.413 336 Q N -0.235 119.705 119.800 0.235 0.000 2.079 336 Q HA -0.228 4.125 4.340 0.023 0.000 0.200 336 Q C 2.095 178.235 176.000 0.233 0.000 0.974 336 Q CA 1.639 57.550 55.803 0.180 0.000 0.840 336 Q CB -0.706 28.086 28.738 0.090 0.000 0.898 336 Q HN 0.543 nan 8.270 nan 0.000 0.430 337 Y N 1.291 121.704 120.300 0.189 0.000 2.128 337 Y HA -0.211 4.352 4.550 0.021 0.000 0.284 337 Y C 2.074 178.169 175.900 0.325 0.000 1.154 337 Y CA 1.292 59.594 58.100 0.337 0.000 1.149 337 Y CB -0.377 38.366 38.460 0.471 0.000 0.976 337 Y HN 0.004 nan 8.280 nan 0.000 0.505 338 I N -0.779 119.938 120.570 0.245 0.000 2.179 338 I HA -0.346 3.838 4.170 0.023 0.000 0.242 338 I C 2.192 178.241 176.117 -0.114 0.000 1.088 338 I CA 1.970 63.270 61.300 -0.001 0.000 1.357 338 I CB -0.722 37.267 38.000 -0.018 0.000 1.051 338 I HN 0.180 nan 8.210 nan 0.000 0.409 339 T N 0.349 114.910 114.554 0.011 0.000 2.833 339 T HA -0.153 4.211 4.350 0.023 0.000 0.269 339 T C 1.978 176.617 174.700 -0.101 0.000 1.054 339 T CA 1.259 63.361 62.100 0.003 0.000 1.135 339 T CB -0.204 68.754 68.868 0.149 0.000 0.869 339 T HN 0.333 nan 8.240 nan 0.000 0.466 340 R N -0.472 119.917 120.500 -0.185 0.000 2.112 340 R HA 0.175 4.529 4.340 0.023 0.000 0.216 340 R C 1.272 177.115 176.300 -0.762 0.000 1.080 340 R CA 0.916 56.705 56.100 -0.519 0.000 0.996 340 R CB 0.003 29.863 30.300 -0.734 0.000 0.902 340 R HN 0.399 nan 8.270 nan 0.000 0.449 341 F N -1.312 118.554 119.950 -0.140 0.000 2.706 341 F HA 0.227 4.768 4.527 0.024 0.000 0.313 341 F C 0.803 176.602 175.800 -0.002 0.000 1.096 341 F CA -0.854 57.087 58.000 -0.099 0.000 1.219 341 F CB 0.330 39.192 39.000 -0.231 0.000 1.051 341 F HN -0.034 nan 8.300 nan 0.000 0.568 342 C N 1.616 120.934 119.300 0.030 0.000 2.657 342 C HA 0.153 4.627 4.460 0.023 0.000 0.404 342 C C 0.892 175.900 174.990 0.031 0.000 1.291 342 C CA -0.438 58.578 59.018 -0.002 0.000 2.218 342 C CB -0.283 27.381 27.740 -0.126 0.000 2.687 342 C HN 0.460 nan 8.230 nan 0.000 0.634 343 N N 4.853 123.510 118.700 -0.073 0.000 2.452 343 N HA 0.071 4.825 4.740 0.023 0.000 0.266 343 N C -1.205 174.261 175.510 -0.073 0.000 1.209 343 N CA -0.828 52.140 53.050 -0.137 0.000 0.929 343 N CB 1.058 39.332 38.487 -0.355 0.000 1.063 343 N HN 0.583 nan 8.380 nan 0.000 0.472 344 P HA -0.162 nan 4.420 nan 0.000 0.221 344 P C 1.047 178.326 177.300 -0.034 0.000 1.145 344 P CA 1.080 64.165 63.100 -0.024 0.000 0.795 344 P CB 0.084 31.790 31.700 0.010 0.000 0.775 345 S N -0.606 115.065 115.700 -0.049 0.000 2.469 345 S HA -0.060 4.424 4.470 0.023 0.000 0.238 345 S C 1.758 176.328 174.600 -0.050 0.000 0.998 345 S CA 0.557 58.727 58.200 -0.051 0.000 0.957 345 S CB -0.641 62.515 63.200 -0.073 0.000 0.764 345 S HN 0.093 nan 8.310 nan 0.000 0.514 346 R N 0.186 120.648 120.500 -0.062 0.000 2.397 346 R HA 0.484 4.838 4.340 0.023 0.000 0.241 346 R C 0.400 176.671 176.300 -0.048 0.000 0.914 346 R CA -0.067 56.000 56.100 -0.055 0.000 1.071 346 R CB -0.214 30.045 30.300 -0.069 0.000 1.116 346 R HN 0.423 nan 8.270 nan 0.000 0.524 350 G N 2.115 110.921 108.800 0.011 0.000 2.347 350 G HA2 -0.350 3.624 3.960 0.023 0.000 0.247 350 G HA3 -0.350 3.624 3.960 0.023 0.000 0.247 350 G C 0.755 175.624 174.900 -0.051 0.000 1.037 350 G CA 0.961 46.053 45.100 -0.013 0.000 0.622 350 G HN 0.559 nan 8.290 nan 0.000 0.521 351 E N 0.419 120.594 120.200 -0.043 0.000 1.969 351 E HA -0.050 4.314 4.350 0.023 0.000 0.204 351 E C 1.465 178.039 176.600 -0.043 0.000 0.982 351 E CA 1.284 57.651 56.400 -0.054 0.000 0.871 351 E CB -0.193 29.492 29.700 -0.025 0.000 0.815 351 E HN 0.397 nan 8.360 nan 0.000 0.527 352 D N -0.481 119.940 120.400 0.036 0.000 2.348 352 D HA 0.021 4.675 4.640 0.023 0.000 0.211 352 D C 1.709 178.109 176.300 0.167 0.000 0.998 352 D CA 0.555 54.633 54.000 0.131 0.000 0.873 352 D CB -0.116 40.762 40.800 0.130 0.000 0.925 352 D HN 0.293 nan 8.370 nan 0.000 0.524 353 G N 0.278 109.146 108.800 0.113 0.000 2.422 353 G HA2 -0.317 3.656 3.960 0.023 0.000 0.218 353 G HA3 -0.317 3.656 3.960 0.023 0.000 0.218 353 G C 1.522 176.546 174.900 0.208 0.000 1.146 353 G CA 0.436 45.635 45.100 0.165 0.000 0.769 353 G HN 0.295 nan 8.290 nan 0.000 0.547 354 Y N 0.386 120.681 120.300 -0.009 0.000 2.200 354 Y HA -0.082 4.507 4.550 0.065 0.000 0.290 354 Y C 2.485 178.453 175.900 0.113 0.000 1.137 354 Y CA 1.276 59.355 58.100 -0.035 0.000 1.163 354 Y CB -0.373 37.946 38.460 -0.235 0.000 0.988 354 Y HN 0.340 nan 8.280 nan 0.000 0.518 355 Y N -1.924 118.413 120.300 0.062 0.000 2.200 355 Y HA -0.257 4.297 4.550 0.007 0.000 0.290 355 Y C 2.341 178.311 175.900 0.118 0.000 1.137 355 Y CA 0.804 58.936 58.100 0.054 0.000 1.163 355 Y CB -0.454 38.109 38.460 0.172 0.000 0.988 355 Y HN 0.241 nan 8.280 nan 0.000 0.518 356 F N 0.832 120.896 119.950 0.190 0.000 2.146 356 F HA -0.203 4.358 4.527 0.057 0.000 0.298 356 F C 2.295 178.143 175.800 0.081 0.000 1.096 356 F CA 1.787 59.863 58.000 0.127 0.000 1.275 356 F CB -0.744 38.321 39.000 0.109 0.000 1.008 356 F HN -0.174 nan 8.300 nan 0.000 0.480 357 T N 0.706 115.296 114.554 0.061 0.000 2.788 357 T HA -0.193 4.171 4.350 0.023 0.000 0.268 357 T C 1.846 176.479 174.700 -0.112 0.000 1.044 357 T CA 1.556 63.623 62.100 -0.054 0.000 1.139 357 T CB -0.367 68.526 68.868 0.042 0.000 0.867 357 T HN 0.310 nan 8.240 nan 0.000 0.454 358 N N 0.958 119.608 118.700 -0.084 0.000 2.188 358 N HA -0.033 4.721 4.740 0.023 0.000 0.184 358 N C 1.825 177.286 175.510 -0.082 0.000 1.018 358 N CA 0.756 53.778 53.050 -0.047 0.000 0.858 358 N CB -0.297 38.256 38.487 0.110 0.000 0.989 358 N HN 0.250 nan 8.380 nan 0.000 0.426 359 L N 1.095 122.259 121.223 -0.099 0.000 2.056 359 L HA -0.064 4.290 4.340 0.023 0.000 0.207 359 L C 2.320 179.075 176.870 -0.191 0.000 1.078 359 L CA 1.468 56.227 54.840 -0.136 0.000 0.749 359 L CB -0.725 41.272 42.059 -0.103 0.000 0.901 359 L HN 0.106 nan 8.230 nan 0.000 0.433 360 C N -1.435 117.678 119.300 -0.312 0.000 2.429 360 C HA -0.186 4.288 4.460 0.023 0.000 0.277 360 C C 3.122 178.039 174.990 -0.122 0.000 1.262 360 C CA 0.886 59.747 59.018 -0.262 0.000 1.733 360 C CB -1.648 25.885 27.740 -0.345 0.000 2.010 360 C HN 0.831 nan 8.230 nan 0.000 0.483 361 C N 1.124 120.365 119.300 -0.097 0.000 2.435 361 C HA 0.063 4.537 4.460 0.023 0.000 0.279 361 C C 3.004 177.994 174.990 -0.001 0.000 1.321 361 C CA 1.149 60.151 59.018 -0.028 0.000 1.752 361 C CB -1.439 26.291 27.740 -0.016 0.000 1.959 361 C HN 0.615 nan 8.230 nan 0.000 0.500 362 A N -0.199 122.587 122.820 -0.057 0.000 1.897 362 A HA -0.006 4.328 4.320 0.023 0.000 0.215 362 A C 2.307 179.900 177.584 0.016 0.000 1.181 362 A CA 1.997 53.997 52.037 -0.061 0.000 0.620 362 A CB -0.725 18.189 19.000 -0.144 0.000 0.821 362 A HN 0.414 nan 8.150 nan 0.000 0.443 363 V N -0.046 119.858 119.914 -0.015 0.000 2.358 363 V HA -0.225 3.908 4.120 0.023 0.000 0.246 363 V C 3.056 179.168 176.094 0.031 0.000 1.047 363 V CA 1.863 64.163 62.300 0.001 0.000 1.035 363 V CB -1.187 30.620 31.823 -0.026 0.000 0.658 363 V HN 0.597 nan 8.190 nan 0.000 0.452 364 A N -0.482 122.355 122.820 0.028 0.000 1.902 364 A HA -0.256 4.078 4.320 0.023 0.000 0.217 364 A C 2.133 179.751 177.584 0.056 0.000 1.181 364 A CA 2.063 54.117 52.037 0.028 0.000 0.623 364 A CB -0.755 18.257 19.000 0.019 0.000 0.818 364 A HN 0.552 nan 8.150 nan 0.000 0.443 365 F N 0.446 120.370 119.950 -0.044 0.000 2.126 365 F HA -0.175 4.356 4.527 0.006 0.000 0.299 365 F C 1.965 177.743 175.800 -0.036 0.000 1.096 365 F CA 1.899 59.876 58.000 -0.039 0.000 1.255 365 F CB -0.140 38.832 39.000 -0.047 0.000 0.997 365 F HN 0.184 nan 8.300 nan 0.000 0.479 366 I N 0.304 121.018 120.570 0.240 0.000 2.252 366 I HA -0.270 3.914 4.170 0.023 0.000 0.245 366 I C 2.273 178.394 176.117 0.008 0.000 1.102 366 I CA 1.536 62.912 61.300 0.127 0.000 1.385 366 I CB -0.548 37.507 38.000 0.091 0.000 1.064 366 I HN 0.209 nan 8.210 nan 0.000 0.414 367 E N 0.854 121.053 120.200 -0.001 0.000 2.097 367 E HA -0.239 4.125 4.350 0.023 0.000 0.196 367 E C 1.379 177.953 176.600 -0.042 0.000 1.000 367 E CA 1.196 57.587 56.400 -0.016 0.000 0.804 367 E CB -0.035 29.657 29.700 -0.013 0.000 0.740 367 E HN 0.433 nan 8.360 nan 0.000 0.454 368 K N 0.701 121.043 120.400 -0.097 0.000 2.493 368 K HA 0.191 4.525 4.320 0.023 0.000 0.207 368 K C 0.061 176.527 176.600 -0.223 0.000 1.033 368 K CA -0.264 55.944 56.287 -0.133 0.000 1.161 368 K CB 0.230 32.649 32.500 -0.135 0.000 0.873 368 K HN 0.088 nan 8.250 nan 0.000 0.491 369 L N 2.722 123.812 121.223 -0.223 0.000 2.455 369 L HA -0.011 4.343 4.340 0.023 0.000 0.272 369 L C -0.499 176.290 176.870 -0.134 0.000 1.174 369 L CA 0.368 55.047 54.840 -0.268 0.000 0.869 369 L CB 0.307 42.293 42.059 -0.121 0.000 1.130 369 L HN 0.239 nan 8.230 nan 0.000 0.474 370 D N 2.847 123.079 120.400 -0.281 0.000 2.652 370 D HA 0.458 5.112 4.640 0.023 0.000 0.285 370 D C 0.507 176.262 176.300 -0.908 0.000 1.173 370 D CA -0.087 53.558 54.000 -0.592 0.000 0.981 370 D CB 1.107 41.658 40.800 -0.414 0.000 1.440 370 D HN 0.446 nan 8.370 nan 0.000 0.485 371 A N -0.117 121.794 122.820 -1.517 0.000 1.881 371 A HA -0.338 3.996 4.320 0.023 0.000 0.219 371 A C 1.943 179.373 177.584 -0.257 0.000 1.215 371 A CA 2.531 54.064 52.037 -0.840 0.000 0.648 371 A CB -1.324 17.399 19.000 -0.462 0.000 0.832 371 A HN 0.659 nan 8.150 nan 0.000 0.455 372 Q N -1.014 118.652 119.800 -0.222 0.000 2.135 372 Q HA -0.151 4.203 4.340 0.023 0.000 0.204 372 Q C 2.436 178.397 176.000 -0.064 0.000 0.981 372 Q CA 1.524 57.267 55.803 -0.100 0.000 0.856 372 Q CB -0.315 28.366 28.738 -0.095 0.000 0.902 372 Q HN 0.680 nan 8.270 nan 0.000 0.425 373 S N 0.569 116.195 115.700 -0.123 0.000 2.387 373 S HA -0.105 4.379 4.470 0.023 0.000 0.230 373 S C 1.609 176.256 174.600 0.079 0.000 1.035 373 S CA 0.962 59.116 58.200 -0.076 0.000 1.014 373 S CB -0.021 63.025 63.200 -0.256 0.000 0.836 373 S HN 0.319 nan 8.310 nan 0.000 0.466 374 L N 1.146 122.425 121.223 0.093 0.000 2.611 374 L HA 0.287 4.641 4.340 0.023 0.000 0.229 374 L C 0.603 177.569 176.870 0.160 0.000 1.137 374 L CA 0.130 55.078 54.840 0.181 0.000 0.901 374 L CB -0.580 41.655 42.059 0.294 0.000 1.098 374 L HN 0.403 nan 8.230 nan 0.000 0.456 375 N N 0.772 119.536 118.700 0.107 0.000 2.771 375 N HA -0.174 4.580 4.740 0.023 0.000 0.249 375 N C -1.080 174.499 175.510 0.114 0.000 1.069 375 N CA 0.469 53.573 53.050 0.091 0.000 0.688 375 N CB -1.035 37.505 38.487 0.088 0.000 0.928 375 N HN 0.275 nan 8.380 nan 0.000 0.551 376 L N -0.955 120.337 121.223 0.115 0.000 2.322 376 L HA 0.638 4.992 4.340 0.023 0.000 0.252 376 L C 0.340 177.257 176.870 0.079 0.000 1.055 376 L CA -0.935 53.988 54.840 0.140 0.000 0.849 376 L CB 1.813 44.035 42.059 0.272 0.000 1.446 376 L HN 0.254 nan 8.230 nan 0.000 0.416 377 S N -1.216 114.528 115.700 0.073 0.000 2.585 377 S HA 0.247 4.731 4.470 0.023 0.000 0.277 377 S C 0.436 175.072 174.600 0.060 0.000 1.241 377 S CA -0.714 57.509 58.200 0.039 0.000 1.041 377 S CB 1.649 64.861 63.200 0.021 0.000 0.987 377 S HN 0.695 nan 8.310 nan 0.000 0.512 378 Q N 1.091 120.912 119.800 0.035 0.000 2.268 378 Q HA -0.229 4.125 4.340 0.023 0.000 0.210 378 Q C 1.653 177.709 176.000 0.092 0.000 0.988 378 Q CA 2.078 57.923 55.803 0.070 0.000 0.883 378 Q CB -0.304 28.452 28.738 0.030 0.000 0.911 378 Q HN 0.828 nan 8.270 nan 0.000 0.430 379 E N 0.938 121.157 120.200 0.032 0.000 2.000 379 E HA -0.199 4.165 4.350 0.023 0.000 0.199 379 E C 1.756 178.316 176.600 -0.066 0.000 1.011 379 E CA 1.282 57.672 56.400 -0.017 0.000 0.836 379 E CB -0.124 29.556 29.700 -0.033 0.000 0.778 379 E HN 0.348 nan 8.360 nan 0.000 0.462 380 D N 0.539 120.882 120.400 -0.096 0.000 2.160 380 D HA -0.219 4.435 4.640 0.023 0.000 0.189 380 D C 1.843 177.952 176.300 -0.318 0.000 1.003 380 D CA 1.097 54.929 54.000 -0.281 0.000 0.846 380 D CB -0.608 40.081 40.800 -0.184 0.000 0.949 380 D HN 0.035 nan 8.370 nan 0.000 0.446 381 F N 2.324 122.192 119.950 -0.137 0.000 2.039 381 F HA -0.279 4.262 4.527 0.023 0.000 0.296 381 F C 2.051 177.779 175.800 -0.119 0.000 1.119 381 F CA 1.969 59.975 58.000 0.010 0.000 1.211 381 F CB -0.331 38.740 39.000 0.119 0.000 0.956 381 F HN -0.088 nan 8.300 nan 0.000 0.496 382 D N -0.508 119.890 120.400 -0.004 0.000 2.221 382 D HA -0.204 4.450 4.640 0.023 0.000 0.204 382 D C 2.406 178.557 176.300 -0.249 0.000 0.982 382 D CA 1.097 55.030 54.000 -0.112 0.000 0.857 382 D CB -0.359 40.442 40.800 0.002 0.000 0.934 382 D HN 0.379 nan 8.370 nan 0.000 0.475 383 R N -0.118 120.189 120.500 -0.321 0.000 2.061 383 R HA -0.107 4.247 4.340 0.023 0.000 0.230 383 R C 1.031 177.073 176.300 -0.430 0.000 1.140 383 R CA 0.609 56.494 56.100 -0.357 0.000 0.940 383 R CB -0.274 29.781 30.300 -0.407 0.000 0.839 383 R HN 0.155 nan 8.270 nan 0.000 0.429 387 G N 0.000 108.714 108.800 -0.144 0.000 5.446 387 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 387 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 387 G CA 0.000 45.037 45.100 -0.106 0.000 0.502 387 G HN 0.000 nan 8.290 nan 0.000 0.925