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 1ung_1_D DATA FIRST_RESID 145 DATA SEQUENCE QASTSELLRC LGEFLCRRCY RLKHLSPTDP VLWLRSVDRS LLLQGWQDQG DATA SEQUENCE FITPANVVFL YMLCRDVISS EVGSDHELQA VLLTCLYLSY SYMGNEISYP DATA SEQUENCE LKPFLVESCK EAFWDRCLSV INLMSSKMLQ INADPHYFTQ VFSDLKNESG 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 145 Q HA 0.000 nan 4.340 nan 0.000 0.214 145 Q C 0.000 176.066 176.000 0.110 0.000 1.003 145 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 145 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 146 A N 0.291 123.189 122.820 0.130 0.000 2.275 146 A HA 0.499 4.819 4.320 0.000 0.000 0.212 146 A C 1.268 178.908 177.584 0.093 0.000 1.201 146 A CA 1.375 53.521 52.037 0.182 0.000 0.843 146 A CB -0.369 18.709 19.000 0.131 0.000 0.873 146 A HN 1.819 nan 8.150 nan 0.000 0.492 147 S N -1.335 114.404 115.700 0.064 0.000 2.616 147 S HA 0.302 4.772 4.470 0.000 0.000 0.277 147 S C 0.989 175.607 174.600 0.030 0.000 1.234 147 S CA 0.391 58.611 58.200 0.033 0.000 1.028 147 S CB 0.987 64.201 63.200 0.022 0.000 0.988 147 S HN 0.194 nan 8.310 nan 0.000 0.522 148 T N 2.872 117.434 114.554 0.012 0.000 2.759 148 T HA -0.104 4.246 4.350 0.000 0.000 0.269 148 T C 1.977 176.685 174.700 0.014 0.000 1.042 148 T CA 2.033 64.138 62.100 0.008 0.000 1.140 148 T CB -0.606 68.261 68.868 -0.002 0.000 0.864 148 T HN 0.675 nan 8.240 nan 0.000 0.455 149 S N 0.824 116.531 115.700 0.012 0.000 2.355 149 S HA -0.098 4.372 4.470 0.000 0.000 0.222 149 S C 2.090 176.692 174.600 0.003 0.000 1.031 149 S CA 1.074 59.279 58.200 0.008 0.000 0.993 149 S CB -0.301 62.903 63.200 0.006 0.000 0.859 149 S HN 0.442 nan 8.310 nan 0.000 0.453 150 E N 1.765 121.968 120.200 0.005 0.000 2.058 150 E HA -0.112 4.239 4.350 0.000 0.000 0.194 150 E C 1.841 178.435 176.600 -0.010 0.000 0.997 150 E CA 1.296 57.694 56.400 -0.003 0.000 0.801 150 E CB -0.490 29.212 29.700 0.003 0.000 0.746 150 E HN 0.491 nan 8.360 nan 0.000 0.450 151 L N -0.253 120.974 121.223 0.006 0.000 2.156 151 L HA -0.081 4.259 4.340 0.000 0.000 0.208 151 L C 2.557 179.418 176.870 -0.015 0.000 1.095 151 L CA 0.577 55.413 54.840 -0.006 0.000 0.770 151 L CB -0.375 41.709 42.059 0.043 0.000 0.914 151 L HN 0.165 nan 8.230 nan 0.000 0.439 152 L N -0.386 120.841 121.223 0.006 0.000 2.083 152 L HA -0.188 4.152 4.340 0.000 0.000 0.209 152 L C 2.938 179.810 176.870 0.002 0.000 1.083 152 L CA 0.999 55.849 54.840 0.016 0.000 0.752 152 L CB -0.464 41.609 42.059 0.022 0.000 0.899 152 L HN 0.289 nan 8.230 nan 0.000 0.433 153 R N -0.172 120.321 120.500 -0.011 0.000 2.073 153 R HA -0.134 4.206 4.340 0.000 0.000 0.229 153 R C 2.369 178.657 176.300 -0.019 0.000 1.120 153 R CA 1.772 57.862 56.100 -0.018 0.000 0.967 153 R CB -0.640 29.647 30.300 -0.020 0.000 0.862 153 R HN 0.384 nan 8.270 nan 0.000 0.436 154 C N 1.102 120.378 119.300 -0.040 0.000 2.398 154 C HA -0.174 4.287 4.460 0.000 0.000 0.276 154 C C 2.736 177.707 174.990 -0.032 0.000 1.222 154 C CA 0.783 59.761 59.018 -0.068 0.000 1.746 154 C CB -1.259 26.392 27.740 -0.150 0.000 2.039 154 C HN 0.533 nan 8.230 nan 0.000 0.470 155 L N 2.004 123.209 121.223 -0.029 0.000 2.042 155 L HA -0.002 4.339 4.340 0.000 0.000 0.210 155 L C 2.412 179.386 176.870 0.174 0.000 1.076 155 L CA 2.501 57.392 54.840 0.085 0.000 0.749 155 L CB -1.329 40.789 42.059 0.098 0.000 0.893 155 L HN 0.332 nan 8.230 nan 0.000 0.432 156 G N -1.389 107.455 108.800 0.073 0.000 2.422 156 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 156 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 156 G C 1.475 176.391 174.900 0.027 0.000 1.146 156 G CA 0.751 45.866 45.100 0.026 0.000 0.769 156 G HN 0.536 nan 8.290 nan 0.000 0.547 157 E N -0.536 119.688 120.200 0.039 0.000 2.107 157 E HA -0.042 4.308 4.350 0.000 0.000 0.191 157 E C 1.992 178.633 176.600 0.069 0.000 0.982 157 E CA 0.468 56.886 56.400 0.031 0.000 0.809 157 E CB -0.192 29.519 29.700 0.019 0.000 0.756 157 E HN 0.478 nan 8.360 nan 0.000 0.459 158 F N 1.400 121.350 119.950 0.001 0.000 2.134 158 F HA -0.183 4.345 4.527 0.001 0.000 0.299 158 F C 1.745 177.588 175.800 0.071 0.000 1.097 158 F CA 1.291 59.321 58.000 0.050 0.000 1.264 158 F CB -0.112 38.949 39.000 0.102 0.000 1.001 158 F HN -0.086 nan 8.300 nan 0.000 0.479 159 L N -0.725 120.408 121.223 -0.150 0.000 2.093 159 L HA -0.243 4.097 4.340 0.000 0.000 0.208 159 L C 2.628 179.379 176.870 -0.199 0.000 1.085 159 L CA 1.164 55.863 54.840 -0.235 0.000 0.755 159 L CB -1.027 41.044 42.059 0.020 0.000 0.904 159 L HN 0.274 nan 8.230 nan 0.000 0.435 160 C N -0.596 118.634 119.300 -0.117 0.000 2.425 160 C HA -0.157 4.303 4.460 0.000 0.000 0.277 160 C C 3.004 177.940 174.990 -0.091 0.000 1.280 160 C CA 0.816 59.783 59.018 -0.084 0.000 1.744 160 C CB -0.918 26.790 27.740 -0.053 0.000 1.989 160 C HN 0.473 nan 8.230 nan 0.000 0.491 161 R N 0.953 121.380 120.500 -0.121 0.000 2.062 161 R HA -0.119 4.222 4.340 0.000 0.000 0.229 161 R C 2.418 178.641 176.300 -0.129 0.000 1.128 161 R CA 1.515 57.559 56.100 -0.094 0.000 0.960 161 R CB -0.291 29.972 30.300 -0.062 0.000 0.855 161 R HN 0.372 nan 8.270 nan 0.000 0.432 162 R N 0.438 120.741 120.500 -0.329 0.000 2.073 162 R HA -0.053 4.287 4.340 0.000 0.000 0.234 162 R C 0.269 176.525 176.300 -0.073 0.000 1.134 162 R CA 1.796 57.725 56.100 -0.284 0.000 0.952 162 R CB -0.727 29.181 30.300 -0.653 0.000 0.850 162 R HN 0.271 nan 8.270 nan 0.000 0.433 163 C N 2.116 121.350 119.300 -0.110 0.000 2.484 163 C HA 0.210 4.670 4.460 0.000 0.000 0.494 163 C C 1.030 175.951 174.990 -0.115 0.000 1.052 163 C CA -0.997 57.965 59.018 -0.093 0.000 1.307 163 C CB -2.137 25.551 27.740 -0.087 0.000 1.464 163 C HN 0.636 nan 8.230 nan 0.000 0.564 164 Y N 0.827 121.087 120.300 -0.067 0.000 2.403 164 Y HA -0.107 4.444 4.550 0.001 0.000 0.291 164 Y C 2.091 177.961 175.900 -0.049 0.000 1.143 164 Y CA 1.066 59.132 58.100 -0.057 0.000 1.257 164 Y CB -0.568 37.863 38.460 -0.049 0.000 0.984 164 Y HN 0.371 nan 8.280 nan 0.000 0.550 165 R N 0.947 120.857 120.500 -0.983 0.000 2.236 165 R HA 0.162 4.502 4.340 0.000 0.000 0.208 165 R C 0.118 176.241 176.300 -0.296 0.000 1.036 165 R CA 0.391 56.099 56.100 -0.653 0.000 1.001 165 R CB -0.159 29.766 30.300 -0.625 0.000 0.896 165 R HN 0.332 nan 8.270 nan 0.000 0.464 166 L N 2.507 123.597 121.223 -0.222 0.000 2.358 166 L HA 0.173 4.514 4.340 0.000 0.000 0.274 166 L C 0.831 177.622 176.870 -0.132 0.000 1.136 166 L CA -0.373 54.392 54.840 -0.125 0.000 0.970 166 L CB 0.627 42.652 42.059 -0.057 0.000 1.314 166 L HN -0.063 nan 8.230 nan 0.000 0.427 167 K N 0.398 120.666 120.400 -0.221 0.000 2.283 167 K HA -0.074 4.246 4.320 0.000 0.000 0.202 167 K C 1.058 177.444 176.600 -0.358 0.000 1.048 167 K CA 1.121 57.212 56.287 -0.326 0.000 0.948 167 K CB 0.108 32.311 32.500 -0.494 0.000 0.742 167 K HN 0.594 nan 8.250 nan 0.000 0.458 168 H N -0.237 118.836 119.070 0.005 0.000 2.594 168 H HA 0.132 4.688 4.556 0.001 0.000 0.279 168 H C 0.034 175.373 175.328 0.017 0.000 1.042 168 H CA -0.806 55.250 56.048 0.012 0.000 1.177 168 H CB -0.003 29.771 29.762 0.019 0.000 1.524 168 H HN -0.033 nan 8.280 nan 0.000 0.537 169 L N 2.291 123.565 121.223 0.085 0.000 2.559 169 L HA 0.011 4.351 4.340 0.000 0.000 0.274 169 L C 0.714 177.585 176.870 0.001 0.000 1.205 169 L CA 0.387 55.254 54.840 0.045 0.000 0.907 169 L CB 0.567 42.637 42.059 0.019 0.000 1.153 169 L HN 0.013 nan 8.230 nan 0.000 0.490 170 S N 5.974 121.653 115.700 -0.035 0.000 2.585 170 S HA 0.544 5.014 4.470 0.000 0.000 0.277 170 S C -1.686 172.845 174.600 -0.115 0.000 1.241 170 S CA -1.364 56.799 58.200 -0.061 0.000 1.041 170 S CB 1.190 64.354 63.200 -0.061 0.000 0.987 170 S HN 0.599 nan 8.310 nan 0.000 0.512 171 P HA -0.016 nan 4.420 nan 0.000 0.226 171 P C 1.221 178.444 177.300 -0.130 0.000 1.153 171 P CA 0.990 64.033 63.100 -0.095 0.000 0.777 171 P CB -0.405 31.263 31.700 -0.054 0.000 0.794 172 T N -5.114 109.357 114.554 -0.137 0.000 3.088 172 T HA -0.010 4.340 4.350 0.000 0.000 0.259 172 T C 1.360 175.890 174.700 -0.283 0.000 1.122 172 T CA 0.412 62.419 62.100 -0.156 0.000 1.095 172 T CB -0.638 68.168 68.868 -0.102 0.000 0.930 172 T HN -0.057 nan 8.240 nan 0.000 0.508 173 D N 2.807 122.960 120.400 -0.411 0.000 2.084 173 D HA -0.014 4.626 4.640 0.000 0.000 0.194 173 D C -0.561 174.949 176.300 -1.316 0.000 0.990 173 D CA 1.048 54.555 54.000 -0.821 0.000 0.826 173 D CB -1.392 38.904 40.800 -0.840 0.000 0.971 173 D HN 0.356 nan 8.370 nan 0.000 0.453 174 P HA -0.085 nan 4.420 nan 0.000 0.216 174 P C 1.832 178.996 177.300 -0.226 0.000 1.153 174 P CA 0.668 63.456 63.100 -0.518 0.000 0.848 174 P CB 0.118 31.701 31.700 -0.196 0.000 0.787 175 V N -0.403 119.400 119.914 -0.185 0.000 2.287 175 V HA -0.230 3.891 4.120 0.000 0.000 0.248 175 V C 2.374 178.433 176.094 -0.058 0.000 1.053 175 V CA 1.650 63.906 62.300 -0.073 0.000 1.027 175 V CB -1.272 30.514 31.823 -0.061 0.000 0.646 175 V HN 0.066 nan 8.190 nan 0.000 0.447 176 L N -0.517 120.616 121.223 -0.150 0.000 2.046 176 L HA -0.124 4.216 4.340 0.000 0.000 0.208 176 L C 2.216 179.127 176.870 0.070 0.000 1.077 176 L CA 2.027 56.826 54.840 -0.068 0.000 0.747 176 L CB -0.814 41.172 42.059 -0.121 0.000 0.896 176 L HN 0.405 nan 8.230 nan 0.000 0.432 177 W N -0.431 120.888 121.300 0.032 0.000 2.388 177 W HA -0.072 4.588 4.660 0.000 0.000 0.294 177 W C 2.388 178.927 176.519 0.033 0.000 1.212 177 W CA 0.713 58.071 57.345 0.022 0.000 1.271 177 W CB -1.163 28.312 29.460 0.024 0.000 1.126 177 W HN 0.206 nan 8.180 nan 0.000 0.535 178 L N -0.114 121.262 121.223 0.255 0.000 2.095 178 L HA -0.086 4.254 4.340 0.000 0.000 0.204 178 L C 2.765 179.740 176.870 0.174 0.000 1.080 178 L CA 0.886 55.859 54.840 0.222 0.000 0.759 178 L CB -0.867 41.323 42.059 0.219 0.000 0.914 178 L HN -0.246 nan 8.230 nan 0.000 0.439 179 R N -0.108 120.469 120.500 0.128 0.000 2.091 179 R HA -0.134 4.206 4.340 0.000 0.000 0.238 179 R C 2.574 178.933 176.300 0.099 0.000 1.136 179 R CA 1.509 57.673 56.100 0.106 0.000 0.959 179 R CB -1.076 29.267 30.300 0.071 0.000 0.856 179 R HN 0.272 nan 8.270 nan 0.000 0.437 180 S N 0.171 115.927 115.700 0.093 0.000 2.370 180 S HA -0.095 4.376 4.470 0.000 0.000 0.226 180 S C 2.045 176.656 174.600 0.018 0.000 1.033 180 S CA 1.390 59.629 58.200 0.065 0.000 1.011 180 S CB -0.110 63.143 63.200 0.088 0.000 0.852 180 S HN 0.087 nan 8.310 nan 0.000 0.457 181 V N 1.613 121.522 119.914 -0.008 0.000 2.295 181 V HA -0.141 3.979 4.120 0.000 0.000 0.246 181 V C 2.384 178.452 176.094 -0.044 0.000 1.049 181 V CA 2.283 64.495 62.300 -0.148 0.000 1.024 181 V CB -0.839 30.827 31.823 -0.263 0.000 0.648 181 V HN 0.496 nan 8.190 nan 0.000 0.447 182 D N -0.211 120.259 120.400 0.118 0.000 2.097 182 D HA -0.199 4.442 4.640 0.000 0.000 0.195 182 D C 2.364 178.759 176.300 0.160 0.000 0.989 182 D CA 1.514 55.651 54.000 0.229 0.000 0.827 182 D CB -0.149 40.817 40.800 0.276 0.000 0.966 182 D HN 0.302 nan 8.370 nan 0.000 0.456 183 R N -0.167 120.400 120.500 0.112 0.000 2.092 183 R HA -0.056 4.284 4.340 0.000 0.000 0.231 183 R C 2.293 178.647 176.300 0.089 0.000 1.119 183 R CA 1.406 57.564 56.100 0.097 0.000 0.970 183 R CB -0.433 29.912 30.300 0.075 0.000 0.864 183 R HN 0.001 nan 8.270 nan 0.000 0.440 184 S N 0.514 116.249 115.700 0.059 0.000 2.365 184 S HA -0.124 4.346 4.470 0.000 0.000 0.225 184 S C 1.871 176.539 174.600 0.114 0.000 1.039 184 S CA 1.491 59.722 58.200 0.051 0.000 1.033 184 S CB -0.226 62.961 63.200 -0.022 0.000 0.887 184 S HN 0.382 nan 8.310 nan 0.000 0.447 185 L N 0.929 122.219 121.223 0.113 0.000 2.131 185 L HA -0.061 4.279 4.340 0.000 0.000 0.210 185 L C 2.479 179.537 176.870 0.314 0.000 1.092 185 L CA 0.957 55.943 54.840 0.244 0.000 0.759 185 L CB -0.419 41.758 42.059 0.197 0.000 0.903 185 L HN 0.375 nan 8.230 nan 0.000 0.435 186 L N -0.341 121.019 121.223 0.227 0.000 2.044 186 L HA -0.191 4.150 4.340 0.000 0.000 0.205 186 L C 2.443 179.395 176.870 0.136 0.000 1.075 186 L CA 1.365 56.317 54.840 0.186 0.000 0.747 186 L CB -0.042 42.111 42.059 0.157 0.000 0.903 186 L HN 0.239 nan 8.230 nan 0.000 0.435 187 L N -0.706 120.588 121.223 0.119 0.000 2.201 187 L HA -0.202 4.138 4.340 0.000 0.000 0.212 187 L C 2.038 178.956 176.870 0.080 0.000 1.105 187 L CA 1.003 55.894 54.840 0.084 0.000 0.775 187 L CB -0.225 41.877 42.059 0.071 0.000 0.913 187 L HN 0.397 nan 8.230 nan 0.000 0.440 188 Q N -0.535 119.342 119.800 0.129 0.000 2.280 188 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 188 Q C 1.087 177.073 176.000 -0.023 0.000 0.890 188 Q CA 0.430 56.305 55.803 0.120 0.000 0.947 188 Q CB 0.717 29.625 28.738 0.282 0.000 1.081 188 Q HN 0.499 nan 8.270 nan 0.000 0.502 189 G N -0.080 108.721 108.800 0.001 0.000 2.147 189 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 189 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 189 G C 0.062 174.848 174.900 -0.188 0.000 1.005 189 G CA 0.110 45.151 45.100 -0.098 0.000 0.713 189 G HN 0.520 nan 8.290 nan 0.000 0.515 190 W N 0.570 121.908 121.300 0.064 0.000 2.770 190 W HA 0.323 4.983 4.660 0.000 0.000 0.256 190 W C 1.585 178.158 176.519 0.089 0.000 1.291 190 W CA 0.976 58.361 57.345 0.067 0.000 1.396 190 W CB 0.431 29.960 29.460 0.115 0.000 1.114 190 W HN 0.696 nan 8.180 nan 0.000 0.637 191 Q N -1.398 118.577 119.800 0.291 0.000 2.522 191 Q HA 0.186 4.527 4.340 0.000 0.000 0.285 191 Q C -0.445 175.662 176.000 0.178 0.000 0.982 191 Q CA -0.714 55.251 55.803 0.270 0.000 0.805 191 Q CB 1.506 30.499 28.738 0.425 0.000 1.457 191 Q HN -0.138 nan 8.270 nan 0.000 0.394 192 D N 0.164 120.650 120.400 0.143 0.000 2.271 192 D HA 0.054 4.695 4.640 0.000 0.000 0.206 192 D C -0.264 176.099 176.300 0.105 0.000 0.967 192 D CA 1.079 55.136 54.000 0.096 0.000 0.867 192 D CB 0.765 41.608 40.800 0.072 0.000 0.960 192 D HN 0.421 nan 8.370 nan 0.000 0.509 193 Q N -0.749 119.134 119.800 0.138 0.000 2.456 193 Q HA 0.523 4.864 4.340 0.000 0.000 0.284 193 Q C -0.291 175.813 176.000 0.174 0.000 1.061 193 Q CA -0.728 55.150 55.803 0.125 0.000 0.799 193 Q CB 2.728 31.523 28.738 0.094 0.000 1.445 193 Q HN 0.013 nan 8.270 nan 0.000 0.411 194 G N 0.069 108.958 108.800 0.148 0.000 2.544 194 G HA2 0.094 4.054 3.960 0.000 0.000 0.242 194 G HA3 0.094 4.054 3.960 0.000 0.000 0.242 194 G C -0.301 174.710 174.900 0.185 0.000 1.247 194 G CA 0.040 45.249 45.100 0.182 0.000 0.840 194 G HN 0.641 nan 8.290 nan 0.000 0.578 195 F N 1.627 121.603 119.950 0.043 0.000 2.387 195 F HA 0.271 4.798 4.527 0.001 0.000 0.294 195 F C 1.360 177.088 175.800 -0.120 0.000 1.093 195 F CA -0.323 57.605 58.000 -0.120 0.000 1.420 195 F CB 0.253 38.965 39.000 -0.479 0.000 1.086 195 F HN 0.150 nan 8.300 nan 0.000 0.531 196 I N 3.605 124.144 120.570 -0.052 0.000 2.494 196 I HA 0.112 4.282 4.170 0.000 0.000 0.289 196 I C 0.348 176.380 176.117 -0.142 0.000 1.106 196 I CA 0.384 61.612 61.300 -0.120 0.000 1.369 196 I CB -1.248 36.778 38.000 0.044 0.000 1.410 196 I HN 0.186 nan 8.210 nan 0.000 0.523 197 T N 3.826 118.242 114.554 -0.229 0.000 2.865 197 T HA 0.489 4.840 4.350 0.000 0.000 0.294 197 T C -2.229 172.394 174.700 -0.129 0.000 1.119 197 T CA -1.674 60.330 62.100 -0.159 0.000 1.007 197 T CB 2.163 70.911 68.868 -0.199 0.000 1.225 197 T HN 0.091 nan 8.240 nan 0.000 0.515 198 P HA -0.049 nan 4.420 nan 0.000 0.215 198 P C 1.714 178.984 177.300 -0.049 0.000 1.157 198 P CA 1.857 64.916 63.100 -0.067 0.000 0.874 198 P CB -0.328 31.314 31.700 -0.098 0.000 0.790 199 A N -0.491 122.298 122.820 -0.052 0.000 1.933 199 A HA -0.219 4.101 4.320 0.000 0.000 0.218 199 A C 2.079 179.706 177.584 0.072 0.000 1.175 199 A CA 1.900 53.983 52.037 0.077 0.000 0.628 199 A CB -1.366 17.586 19.000 -0.081 0.000 0.814 199 A HN 0.139 nan 8.150 nan 0.000 0.444 200 N N -0.059 118.561 118.700 -0.134 0.000 2.331 200 N HA -0.062 4.678 4.740 0.000 0.000 0.180 200 N C 1.612 177.134 175.510 0.020 0.000 1.019 200 N CA 1.326 54.252 53.050 -0.207 0.000 0.881 200 N CB -0.375 37.576 38.487 -0.893 0.000 0.972 200 N HN 0.278 nan 8.380 nan 0.000 0.435 201 V N 0.691 120.611 119.914 0.010 0.000 2.358 201 V HA -0.146 3.974 4.120 0.000 0.000 0.246 201 V C 2.407 178.588 176.094 0.145 0.000 1.047 201 V CA 1.025 63.376 62.300 0.085 0.000 1.035 201 V CB -0.506 31.344 31.823 0.046 0.000 0.658 201 V HN 0.033 nan 8.190 nan 0.000 0.452 202 V N -0.337 119.655 119.914 0.131 0.000 2.287 202 V HA -0.326 3.795 4.120 0.000 0.000 0.248 202 V C 2.179 178.375 176.094 0.171 0.000 1.053 202 V CA 2.645 65.022 62.300 0.129 0.000 1.027 202 V CB -0.833 30.984 31.823 -0.010 0.000 0.646 202 V HN 0.556 nan 8.190 nan 0.000 0.447 203 F N 0.212 120.220 119.950 0.097 0.000 2.091 203 F HA -0.253 4.274 4.527 0.000 0.000 0.299 203 F C 2.148 177.992 175.800 0.074 0.000 1.103 203 F CA 2.063 60.117 58.000 0.089 0.000 1.228 203 F CB -0.231 38.837 39.000 0.113 0.000 0.984 203 F HN 0.133 nan 8.300 nan 0.000 0.477 204 L N -0.180 121.245 121.223 0.336 0.000 2.046 204 L HA -0.223 4.118 4.340 0.000 0.000 0.208 204 L C 2.200 179.144 176.870 0.123 0.000 1.077 204 L CA 2.035 57.031 54.840 0.259 0.000 0.747 204 L CB -1.527 40.706 42.059 0.292 0.000 0.896 204 L HN 0.412 nan 8.230 nan 0.000 0.432 205 Y N -0.748 119.538 120.300 -0.024 0.000 2.200 205 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 205 Y C 2.556 178.331 175.900 -0.208 0.000 1.137 205 Y CA 2.168 60.192 58.100 -0.127 0.000 1.163 205 Y CB -0.363 37.995 38.460 -0.170 0.000 0.988 205 Y HN 0.268 nan 8.280 nan 0.000 0.518 206 M N -0.044 119.312 119.600 -0.407 0.000 2.082 206 M HA -0.241 4.239 4.480 0.000 0.000 0.258 206 M C 1.951 178.009 176.300 -0.403 0.000 1.069 206 M CA 1.930 56.925 55.300 -0.509 0.000 1.102 206 M CB -0.684 31.655 32.600 -0.434 0.000 1.336 206 M HN 0.519 nan 8.290 nan 0.000 0.404 207 L N -0.439 120.587 121.223 -0.328 0.000 1.994 207 L HA -0.297 4.044 4.340 0.000 0.000 0.208 207 L C 2.673 179.472 176.870 -0.118 0.000 1.071 207 L CA 1.541 56.259 54.840 -0.203 0.000 0.745 207 L CB -1.067 40.920 42.059 -0.120 0.000 0.892 207 L HN 0.424 nan 8.230 nan 0.000 0.431 208 C N 0.344 119.605 119.300 -0.066 0.000 2.413 208 C HA -0.186 4.274 4.460 0.000 0.000 0.276 208 C C 2.881 177.903 174.990 0.053 0.000 1.236 208 C CA 1.224 60.282 59.018 0.066 0.000 1.735 208 C CB -1.172 26.706 27.740 0.229 0.000 2.031 208 C HN 0.562 nan 8.230 nan 0.000 0.474 209 R N 1.485 121.834 120.500 -0.252 0.000 2.105 209 R HA -0.119 4.221 4.340 0.000 0.000 0.239 209 R C 1.210 177.497 176.300 -0.022 0.000 1.135 209 R CA 2.135 58.115 56.100 -0.201 0.000 0.967 209 R CB -0.588 29.316 30.300 -0.660 0.000 0.861 209 R HN 0.420 nan 8.270 nan 0.000 0.442 210 D N -0.307 120.040 120.400 -0.088 0.000 2.327 210 D HA 0.052 4.692 4.640 0.000 0.000 0.205 210 D C 1.650 177.945 176.300 -0.009 0.000 0.989 210 D CA 0.518 54.491 54.000 -0.045 0.000 0.873 210 D CB 0.491 41.245 40.800 -0.078 0.000 0.955 210 D HN 0.107 nan 8.370 nan 0.000 0.515 211 V N 0.575 120.492 119.914 0.004 0.000 2.788 211 V HA 0.127 4.248 4.120 0.000 0.000 0.241 211 V C 1.124 177.242 176.094 0.040 0.000 1.083 211 V CA 0.185 62.493 62.300 0.013 0.000 1.103 211 V CB 0.630 32.456 31.823 0.004 0.000 0.800 211 V HN 0.056 nan 8.190 nan 0.000 0.476 212 I N 1.656 122.273 120.570 0.078 0.000 2.421 212 I HA 0.095 4.265 4.170 0.000 0.000 0.291 212 I C 0.715 176.870 176.117 0.064 0.000 1.089 212 I CA 0.424 61.772 61.300 0.080 0.000 1.354 212 I CB 0.926 38.998 38.000 0.121 0.000 1.413 212 I HN 0.162 nan 8.210 nan 0.000 0.513 213 S N 4.117 119.842 115.700 0.042 0.000 2.572 213 S HA 0.015 4.486 4.470 0.000 0.000 0.279 213 S C 1.493 176.117 174.600 0.041 0.000 1.341 213 S CA -0.163 58.061 58.200 0.042 0.000 1.043 213 S CB 0.978 64.198 63.200 0.033 0.000 0.887 213 S HN 0.769 nan 8.310 nan 0.000 0.516 214 S N 2.900 118.641 115.700 0.068 0.000 2.442 214 S HA -0.049 4.421 4.470 0.000 0.000 0.236 214 S C 0.922 175.599 174.600 0.128 0.000 1.007 214 S CA 0.743 59.015 58.200 0.121 0.000 0.965 214 S CB -0.328 62.976 63.200 0.173 0.000 0.773 214 S HN 0.795 nan 8.310 nan 0.000 0.504 215 E N 1.437 121.688 120.200 0.084 0.000 2.489 215 E HA 0.244 4.595 4.350 0.000 0.000 0.193 215 E C 0.142 176.717 176.600 -0.043 0.000 1.057 215 E CA -0.183 56.235 56.400 0.030 0.000 0.866 215 E CB -0.317 29.421 29.700 0.064 0.000 0.916 215 E HN 0.385 nan 8.360 nan 0.000 0.500 216 V N 1.551 121.440 119.914 -0.041 0.000 2.678 216 V HA -0.094 4.026 4.120 0.000 0.000 0.304 216 V C 1.601 177.645 176.094 -0.082 0.000 1.086 216 V CA 1.499 63.773 62.300 -0.043 0.000 1.246 216 V CB 0.630 32.438 31.823 -0.024 0.000 0.861 216 V HN 0.349 nan 8.190 nan 0.000 0.491 217 G N 3.248 112.018 108.800 -0.051 0.000 3.159 217 G HA2 0.386 4.346 3.960 0.000 0.000 0.232 217 G HA3 0.386 4.346 3.960 0.000 0.000 0.232 217 G C 0.336 175.217 174.900 -0.032 0.000 1.116 217 G CA 0.659 45.722 45.100 -0.061 0.000 0.767 217 G HN 0.905 nan 8.290 nan 0.000 0.547 218 S N -1.230 114.470 115.700 -0.001 0.000 2.596 218 S HA 0.378 4.848 4.470 0.000 0.000 0.270 218 S C -0.318 174.320 174.600 0.064 0.000 1.155 218 S CA -0.566 57.654 58.200 0.034 0.000 0.827 218 S CB 1.867 65.102 63.200 0.058 0.000 1.130 218 S HN -0.157 nan 8.310 nan 0.000 0.467 219 D N 0.484 120.947 120.400 0.106 0.000 2.178 219 D HA -0.091 4.550 4.640 0.000 0.000 0.202 219 D C 1.565 177.911 176.300 0.077 0.000 0.974 219 D CA 1.510 55.615 54.000 0.175 0.000 0.841 219 D CB -0.409 40.543 40.800 0.254 0.000 0.953 219 D HN 0.749 nan 8.370 nan 0.000 0.478 220 H N 1.044 120.084 119.070 -0.049 0.000 2.293 220 H HA -0.096 4.460 4.556 0.001 0.000 0.300 220 H C 1.934 177.182 175.328 -0.132 0.000 1.082 220 H CA 1.730 57.693 56.048 -0.142 0.000 1.308 220 H CB 0.166 29.868 29.762 -0.100 0.000 1.375 220 H HN 0.217 nan 8.280 nan 0.000 0.495 221 E N 0.238 120.409 120.200 -0.047 0.000 2.085 221 E HA -0.176 4.174 4.350 0.000 0.000 0.194 221 E C 2.522 179.066 176.600 -0.093 0.000 0.994 221 E CA 1.158 57.508 56.400 -0.082 0.000 0.801 221 E CB -0.117 29.592 29.700 0.014 0.000 0.743 221 E HN 0.370 nan 8.360 nan 0.000 0.453 222 L N 1.468 122.677 121.223 -0.025 0.000 2.012 222 L HA -0.251 4.089 4.340 0.000 0.000 0.210 222 L C 2.517 179.399 176.870 0.019 0.000 1.073 222 L CA 2.215 57.087 54.840 0.052 0.000 0.748 222 L CB -0.707 41.449 42.059 0.162 0.000 0.891 222 L HN 0.231 nan 8.230 nan 0.000 0.431 223 Q N -0.804 118.856 119.800 -0.232 0.000 2.084 223 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 223 Q C 2.127 177.950 176.000 -0.295 0.000 0.978 223 Q CA 1.849 57.337 55.803 -0.526 0.000 0.844 223 Q CB -0.225 27.726 28.738 -1.312 0.000 0.898 223 Q HN 0.692 nan 8.270 nan 0.000 0.426 224 A N -0.125 122.497 122.820 -0.330 0.000 1.902 224 A HA -0.139 4.181 4.320 0.000 0.000 0.217 224 A C 2.180 179.742 177.584 -0.038 0.000 1.181 224 A CA 1.622 53.538 52.037 -0.202 0.000 0.623 224 A CB -0.689 18.154 19.000 -0.262 0.000 0.818 224 A HN 0.307 nan 8.150 nan 0.000 0.443 225 V N -0.355 119.543 119.914 -0.027 0.000 2.307 225 V HA -0.203 3.918 4.120 0.000 0.000 0.245 225 V C 2.471 178.611 176.094 0.077 0.000 1.045 225 V CA 1.794 64.103 62.300 0.016 0.000 1.024 225 V CB -0.854 30.981 31.823 0.021 0.000 0.651 225 V HN 0.567 nan 8.190 nan 0.000 0.449 226 L N -0.510 120.785 121.223 0.120 0.000 2.079 226 L HA -0.131 4.209 4.340 0.000 0.000 0.210 226 L C 2.112 179.119 176.870 0.228 0.000 1.081 226 L CA 1.893 56.852 54.840 0.197 0.000 0.752 226 L CB -0.501 41.725 42.059 0.279 0.000 0.896 226 L HN 0.175 nan 8.230 nan 0.000 0.433 227 L N -1.084 120.261 121.223 0.203 0.000 2.240 227 L HA -0.073 4.268 4.340 0.000 0.000 0.211 227 L C 2.362 179.461 176.870 0.382 0.000 1.106 227 L CA 1.674 56.693 54.840 0.299 0.000 0.793 227 L CB -1.212 40.950 42.059 0.172 0.000 0.927 227 L HN 0.281 nan 8.230 nan 0.000 0.446 228 T N -1.921 112.779 114.554 0.243 0.000 2.737 228 T HA -0.187 4.163 4.350 0.000 0.000 0.265 228 T C 2.053 176.826 174.700 0.122 0.000 1.038 228 T CA 1.641 63.795 62.100 0.089 0.000 1.144 228 T CB -0.477 68.286 68.868 -0.176 0.000 0.866 228 T HN 0.353 nan 8.240 nan 0.000 0.434 229 C N 1.012 120.392 119.300 0.134 0.000 2.425 229 C HA 0.040 4.500 4.460 0.000 0.000 0.277 229 C C 2.631 177.760 174.990 0.233 0.000 1.280 229 C CA 0.173 59.280 59.018 0.148 0.000 1.744 229 C CB -1.312 26.512 27.740 0.140 0.000 1.989 229 C HN 0.460 nan 8.230 nan 0.000 0.491 230 L N -0.076 121.335 121.223 0.313 0.000 2.056 230 L HA -0.116 4.224 4.340 0.000 0.000 0.207 230 L C 2.299 179.382 176.870 0.355 0.000 1.078 230 L CA 1.881 56.975 54.840 0.424 0.000 0.749 230 L CB -1.089 41.303 42.059 0.555 0.000 0.901 230 L HN 0.482 nan 8.230 nan 0.000 0.433 231 Y N -0.313 119.977 120.300 -0.015 0.000 2.145 231 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 231 Y C 2.210 177.978 175.900 -0.221 0.000 1.145 231 Y CA 1.994 59.737 58.100 -0.594 0.000 1.148 231 Y CB -0.370 37.705 38.460 -0.642 0.000 0.981 231 Y HN 0.172 nan 8.280 nan 0.000 0.507 232 L N -0.770 120.409 121.223 -0.073 0.000 2.079 232 L HA -0.276 4.065 4.340 0.000 0.000 0.210 232 L C 2.516 179.422 176.870 0.060 0.000 1.081 232 L CA 1.585 56.405 54.840 -0.033 0.000 0.752 232 L CB -0.776 41.324 42.059 0.069 0.000 0.896 232 L HN 0.166 nan 8.230 nan 0.000 0.433 233 S N -1.194 114.603 115.700 0.162 0.000 2.356 233 S HA -0.206 4.264 4.470 0.000 0.000 0.223 233 S C 1.893 176.393 174.600 -0.167 0.000 1.032 233 S CA 1.318 59.630 58.200 0.187 0.000 1.005 233 S CB -0.448 62.999 63.200 0.411 0.000 0.867 233 S HN 0.310 nan 8.310 nan 0.000 0.449 234 Y N 2.221 122.128 120.300 -0.655 0.000 2.128 234 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 234 Y C 2.973 178.543 175.900 -0.550 0.000 1.154 234 Y CA 1.454 58.857 58.100 -1.162 0.000 1.149 234 Y CB -0.574 37.043 38.460 -1.405 0.000 0.976 234 Y HN 0.188 nan 8.280 nan 0.000 0.505 235 S N -1.364 114.186 115.700 -0.251 0.000 2.382 235 S HA -0.228 4.242 4.470 0.000 0.000 0.228 235 S C 1.709 176.333 174.600 0.040 0.000 1.027 235 S CA 1.452 59.598 58.200 -0.089 0.000 0.991 235 S CB -0.538 62.531 63.200 -0.218 0.000 0.823 235 S HN 0.549 nan 8.310 nan 0.000 0.469 236 Y N 0.378 120.614 120.300 -0.107 0.000 2.347 236 Y HA 0.182 4.732 4.550 0.000 0.000 0.294 236 Y C 1.982 177.804 175.900 -0.130 0.000 1.117 236 Y CA 0.875 58.929 58.100 -0.078 0.000 1.184 236 Y CB 0.171 38.619 38.460 -0.021 0.000 1.047 236 Y HN 0.112 nan 8.280 nan 0.000 0.546 237 M N -0.476 119.092 119.600 -0.053 0.000 2.421 237 M HA 0.270 4.750 4.480 0.000 0.000 0.258 237 M C 1.007 177.382 176.300 0.124 0.000 1.122 237 M CA 0.329 55.581 55.300 -0.081 0.000 1.078 237 M CB -0.508 31.942 32.600 -0.249 0.000 1.380 237 M HN 0.142 nan 8.290 nan 0.000 0.499 238 G N 1.097 109.998 108.800 0.169 0.000 2.527 238 G HA2 0.115 4.076 3.960 0.000 0.000 0.248 238 G HA3 0.115 4.076 3.960 0.000 0.000 0.248 238 G C 0.597 175.662 174.900 0.275 0.000 1.231 238 G CA -0.348 44.933 45.100 0.302 0.000 0.838 238 G HN 0.283 nan 8.290 nan 0.000 0.570 239 N N 0.124 118.996 118.700 0.287 0.000 2.512 239 N HA -0.024 4.716 4.740 0.000 0.000 0.183 239 N C 0.491 176.082 175.510 0.134 0.000 1.073 239 N CA 0.588 53.740 53.050 0.169 0.000 0.911 239 N CB 0.304 38.870 38.487 0.132 0.000 0.964 239 N HN 0.518 nan 8.380 nan 0.000 0.447 240 E N 0.453 120.750 120.200 0.162 0.000 2.250 240 E HA 0.116 4.466 4.350 0.000 0.000 0.269 240 E C 1.713 178.238 176.600 -0.126 0.000 1.018 240 E CA -0.454 55.902 56.400 -0.073 0.000 0.873 240 E CB 1.380 30.873 29.700 -0.345 0.000 1.134 240 E HN 0.052 nan 8.360 nan 0.000 0.403 241 I N -1.393 119.109 120.570 -0.113 0.000 2.252 241 I HA -0.115 4.055 4.170 0.000 0.000 0.245 241 I C 0.732 176.794 176.117 -0.092 0.000 1.102 241 I CA 0.828 62.088 61.300 -0.066 0.000 1.385 241 I CB -0.047 37.934 38.000 -0.032 0.000 1.064 241 I HN 0.250 nan 8.210 nan 0.000 0.414 242 S N -1.173 114.409 115.700 -0.196 0.000 2.564 242 S HA 0.666 5.137 4.470 0.000 0.000 0.274 242 S C -1.301 173.079 174.600 -0.367 0.000 1.124 242 S CA -0.693 57.421 58.200 -0.143 0.000 0.869 242 S CB 1.870 65.082 63.200 0.021 0.000 1.105 242 S HN 0.291 nan 8.310 nan 0.000 0.472 243 Y N 0.872 121.181 120.300 0.016 0.000 2.477 243 Y HA 0.654 5.205 4.550 0.000 0.000 0.347 243 Y C -2.337 173.450 175.900 -0.188 0.000 0.981 243 Y CA -1.876 56.164 58.100 -0.101 0.000 1.033 243 Y CB 1.932 40.322 38.460 -0.116 0.000 1.245 243 Y HN 0.578 nan 8.280 nan 0.000 0.455 244 P HA 0.101 nan 4.420 nan 0.000 0.276 244 P C 0.341 177.632 177.300 -0.016 0.000 1.244 244 P CA -0.415 62.435 63.100 -0.416 0.000 0.801 244 P CB 1.689 32.801 31.700 -0.980 0.000 1.006 245 L N 1.863 123.062 121.223 -0.040 0.000 2.072 245 L HA -0.105 4.236 4.340 0.000 0.000 0.205 245 L C 2.309 179.080 176.870 -0.165 0.000 1.079 245 L CA 1.970 56.713 54.840 -0.161 0.000 0.752 245 L CB -1.173 40.752 42.059 -0.224 0.000 0.906 245 L HN 0.250 nan 8.230 nan 0.000 0.436 246 K N 0.657 120.949 120.400 -0.179 0.000 2.049 246 K HA -0.193 4.127 4.320 0.000 0.000 0.219 246 K C -0.514 175.934 176.600 -0.254 0.000 1.056 246 K CA 2.710 58.876 56.287 -0.201 0.000 0.946 246 K CB -1.950 30.462 32.500 -0.146 0.000 0.723 246 K HN 0.283 nan 8.250 nan 0.000 0.453 247 P HA -0.068 nan 4.420 nan 0.000 0.222 247 P C 0.724 177.682 177.300 -0.569 0.000 1.147 247 P CA 1.180 63.991 63.100 -0.481 0.000 0.790 247 P CB -0.074 31.202 31.700 -0.706 0.000 0.780 248 F N -1.930 117.829 119.950 -0.318 0.000 2.765 248 F HA 0.185 4.712 4.527 0.000 0.000 0.302 248 F C 1.041 176.542 175.800 -0.498 0.000 1.111 248 F CA -0.293 57.511 58.000 -0.327 0.000 1.359 248 F CB -0.101 38.696 39.000 -0.338 0.000 1.097 248 F HN -0.163 nan 8.300 nan 0.000 0.577 249 L N 0.789 121.769 121.223 -0.404 0.000 2.272 249 L HA 0.415 4.755 4.340 0.000 0.000 0.289 249 L C 0.552 177.244 176.870 -0.298 0.000 1.032 249 L CA -0.338 54.208 54.840 -0.491 0.000 0.810 249 L CB 1.275 42.996 42.059 -0.564 0.000 1.205 249 L HN 0.028 nan 8.230 nan 0.000 0.422 250 V N 0.262 120.024 119.914 -0.253 0.000 3.398 250 V HA 0.474 4.594 4.120 0.000 0.000 0.298 250 V C 0.366 176.439 176.094 -0.034 0.000 1.496 250 V CA -0.237 61.955 62.300 -0.181 0.000 1.044 250 V CB -0.299 31.357 31.823 -0.279 0.000 0.880 250 V HN 0.734 nan 8.190 nan 0.000 0.443 251 E N 1.118 121.280 120.200 -0.062 0.000 2.202 251 E HA 0.485 4.836 4.350 0.000 0.000 0.272 251 E C 0.816 177.405 176.600 -0.019 0.000 0.951 251 E CA 0.312 56.732 56.400 0.033 0.000 0.813 251 E CB 2.036 31.732 29.700 -0.006 0.000 1.151 251 E HN 0.394 nan 8.360 nan 0.000 0.398 252 S N 0.235 115.936 115.700 0.002 0.000 2.470 252 S HA -0.060 4.411 4.470 0.000 0.000 0.225 252 S C 1.050 175.640 174.600 -0.016 0.000 1.006 252 S CA -0.290 57.897 58.200 -0.021 0.000 0.934 252 S CB 0.128 63.316 63.200 -0.020 0.000 0.778 252 S HN 0.498 nan 8.310 nan 0.000 0.517 253 C N 3.475 122.773 119.300 -0.003 0.000 2.168 253 C HA 0.500 4.960 4.460 0.000 0.000 0.333 253 C C 1.728 176.724 174.990 0.009 0.000 1.106 253 C CA -0.995 58.030 59.018 0.012 0.000 1.574 253 C CB -0.935 26.820 27.740 0.024 0.000 2.055 253 C HN 0.708 nan 8.230 nan 0.000 0.473 254 K N 2.792 123.199 120.400 0.011 0.000 2.063 254 K HA -0.201 4.119 4.320 0.000 0.000 0.208 254 K C 2.082 178.739 176.600 0.096 0.000 1.048 254 K CA 2.188 58.474 56.287 -0.002 0.000 0.928 254 K CB -0.136 32.399 32.500 0.058 0.000 0.713 254 K HN 0.900 nan 8.250 nan 0.000 0.442 255 E N -0.055 120.248 120.200 0.172 0.000 2.171 255 E HA -0.237 4.113 4.350 0.000 0.000 0.197 255 E C 1.640 178.340 176.600 0.166 0.000 0.997 255 E CA 1.192 57.728 56.400 0.227 0.000 0.810 255 E CB -0.146 29.642 29.700 0.146 0.000 0.738 255 E HN 0.446 nan 8.360 nan 0.000 0.467 256 A N 0.460 123.334 122.820 0.091 0.000 1.929 256 A HA -0.113 4.207 4.320 0.000 0.000 0.216 256 A C 1.938 179.537 177.584 0.025 0.000 1.176 256 A CA 0.992 53.062 52.037 0.054 0.000 0.628 256 A CB -0.787 18.235 19.000 0.036 0.000 0.816 256 A HN 0.516 nan 8.150 nan 0.000 0.444 257 F N -0.718 119.119 119.950 -0.189 0.000 2.134 257 F HA -0.172 4.355 4.527 0.001 0.000 0.299 257 F C 1.948 177.590 175.800 -0.264 0.000 1.097 257 F CA 1.716 59.515 58.000 -0.335 0.000 1.264 257 F CB -0.351 38.284 39.000 -0.608 0.000 1.001 257 F HN 0.410 nan 8.300 nan 0.000 0.479 258 W N 0.754 122.089 121.300 0.059 0.000 2.381 258 W HA -0.154 4.507 4.660 0.000 0.000 0.301 258 W C 2.332 178.804 176.519 -0.078 0.000 1.205 258 W CA 0.612 57.943 57.345 -0.024 0.000 1.285 258 W CB -0.531 28.967 29.460 0.063 0.000 1.133 258 W HN -0.084 nan 8.180 nan 0.000 0.521 259 D N 0.050 120.553 120.400 0.172 0.000 2.123 259 D HA -0.193 4.447 4.640 0.000 0.000 0.196 259 D C 1.985 178.288 176.300 0.004 0.000 0.992 259 D CA 1.392 55.439 54.000 0.078 0.000 0.833 259 D CB -0.418 40.419 40.800 0.062 0.000 0.954 259 D HN 0.167 nan 8.370 nan 0.000 0.455 260 R N 0.054 120.510 120.500 -0.073 0.000 2.090 260 R HA -0.069 4.272 4.340 0.000 0.000 0.228 260 R C 2.410 178.616 176.300 -0.158 0.000 1.110 260 R CA 1.023 57.046 56.100 -0.128 0.000 0.973 260 R CB -0.320 29.867 30.300 -0.188 0.000 0.869 260 R HN 0.131 nan 8.270 nan 0.000 0.440 261 C N 0.547 119.709 119.300 -0.230 0.000 2.393 261 C HA -0.126 4.334 4.460 0.000 0.000 0.276 261 C C 2.521 177.509 174.990 -0.003 0.000 1.215 261 C CA 0.776 59.723 59.018 -0.118 0.000 1.743 261 C CB -0.968 26.772 27.740 -0.001 0.000 2.044 261 C HN 0.519 nan 8.230 nan 0.000 0.464 262 L N 0.487 121.730 121.223 0.034 0.000 2.083 262 L HA -0.133 4.207 4.340 0.000 0.000 0.209 262 L C 2.747 179.625 176.870 0.013 0.000 1.083 262 L CA 1.866 56.728 54.840 0.038 0.000 0.752 262 L CB -0.861 41.227 42.059 0.048 0.000 0.899 262 L HN 0.437 nan 8.230 nan 0.000 0.433 263 S N -0.331 115.368 115.700 -0.002 0.000 2.387 263 S HA -0.102 4.368 4.470 0.000 0.000 0.226 263 S C 1.948 176.537 174.600 -0.018 0.000 1.026 263 S CA 0.932 59.127 58.200 -0.009 0.000 0.972 263 S CB -0.046 63.147 63.200 -0.012 0.000 0.814 263 S HN 0.169 nan 8.310 nan 0.000 0.477 264 V N 2.093 121.990 119.914 -0.029 0.000 2.358 264 V HA -0.101 4.019 4.120 0.000 0.000 0.246 264 V C 2.312 178.387 176.094 -0.031 0.000 1.047 264 V CA 1.781 64.061 62.300 -0.033 0.000 1.035 264 V CB -0.649 31.150 31.823 -0.040 0.000 0.658 264 V HN 0.513 nan 8.190 nan 0.000 0.452 265 I N 0.942 121.503 120.570 -0.016 0.000 2.226 265 I HA -0.260 3.911 4.170 0.000 0.000 0.245 265 I C 2.405 178.516 176.117 -0.010 0.000 1.100 265 I CA 2.150 63.444 61.300 -0.010 0.000 1.374 265 I CB -0.520 37.492 38.000 0.020 0.000 1.057 265 I HN 0.447 nan 8.210 nan 0.000 0.413 266 N N 1.049 119.747 118.700 -0.004 0.000 2.309 266 N HA -0.198 4.543 4.740 0.000 0.000 0.182 266 N C 1.736 177.238 175.510 -0.013 0.000 1.018 266 N CA 0.940 53.987 53.050 -0.004 0.000 0.876 266 N CB -0.009 38.479 38.487 0.001 0.000 0.972 266 N HN 0.189 nan 8.380 nan 0.000 0.434 267 L N -0.393 120.817 121.223 -0.021 0.000 2.095 267 L HA 0.192 4.532 4.340 0.000 0.000 0.204 267 L C 1.509 178.355 176.870 -0.039 0.000 1.080 267 L CA 1.387 56.210 54.840 -0.027 0.000 0.759 267 L CB -0.241 41.800 42.059 -0.030 0.000 0.914 267 L HN 0.222 nan 8.230 nan 0.000 0.439 268 M N -1.225 118.343 119.600 -0.053 0.000 2.382 268 M HA 0.168 4.649 4.480 0.000 0.000 0.247 268 M C 2.203 178.449 176.300 -0.090 0.000 1.104 268 M CA 0.796 56.047 55.300 -0.082 0.000 1.030 268 M CB -0.931 31.600 32.600 -0.115 0.000 1.424 268 M HN 0.445 nan 8.290 nan 0.000 0.486 269 S N -0.720 114.943 115.700 -0.061 0.000 2.399 269 S HA -0.101 4.370 4.470 0.000 0.000 0.231 269 S C 2.130 176.717 174.600 -0.021 0.000 1.022 269 S CA 1.644 59.811 58.200 -0.056 0.000 0.983 269 S CB -0.477 62.723 63.200 0.001 0.000 0.803 269 S HN 0.423 nan 8.310 nan 0.000 0.480 270 S N 1.684 117.376 115.700 -0.013 0.000 2.368 270 S HA -0.038 4.432 4.470 0.000 0.000 0.224 270 S C 1.891 176.499 174.600 0.013 0.000 1.029 270 S CA 1.216 59.419 58.200 0.004 0.000 0.988 270 S CB -0.319 62.873 63.200 -0.013 0.000 0.838 270 S HN 0.639 nan 8.310 nan 0.000 0.462 271 K N 0.339 120.733 120.400 -0.009 0.000 2.103 271 K HA 0.074 4.394 4.320 0.000 0.000 0.204 271 K C 2.247 178.887 176.600 0.066 0.000 1.052 271 K CA 1.316 57.631 56.287 0.046 0.000 0.945 271 K CB -0.233 32.285 32.500 0.029 0.000 0.722 271 K HN 0.408 nan 8.250 nan 0.000 0.443 272 M N 0.515 120.069 119.600 -0.077 0.000 2.106 272 M HA -0.215 4.265 4.480 0.000 0.000 0.259 272 M C 2.219 178.647 176.300 0.214 0.000 1.068 272 M CA 1.428 56.663 55.300 -0.107 0.000 1.100 272 M CB -0.395 31.910 32.600 -0.493 0.000 1.351 272 M HN 0.126 nan 8.290 nan 0.000 0.404 273 L N 0.205 121.556 121.223 0.212 0.000 2.095 273 L HA -0.124 4.217 4.340 0.000 0.000 0.204 273 L C 2.425 179.444 176.870 0.247 0.000 1.080 273 L CA 1.781 56.809 54.840 0.314 0.000 0.759 273 L CB -0.826 41.379 42.059 0.243 0.000 0.914 273 L HN 0.321 nan 8.230 nan 0.000 0.439 274 Q N -0.437 119.486 119.800 0.205 0.000 2.135 274 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 274 Q C 2.350 178.576 176.000 0.377 0.000 0.981 274 Q CA 2.204 58.135 55.803 0.214 0.000 0.856 274 Q CB -0.284 28.508 28.738 0.089 0.000 0.902 274 Q HN 0.669 nan 8.270 nan 0.000 0.425 275 I N 0.603 121.437 120.570 0.439 0.000 2.614 275 I HA -0.247 3.923 4.170 0.000 0.000 0.258 275 I C 1.484 177.773 176.117 0.288 0.000 1.189 275 I CA 0.730 62.247 61.300 0.363 0.000 1.462 275 I CB -0.051 38.046 38.000 0.162 0.000 1.092 275 I HN 0.305 nan 8.210 nan 0.000 0.442 276 N N 0.936 119.796 118.700 0.267 0.000 2.173 276 N HA -0.045 4.695 4.740 0.000 0.000 0.184 276 N C 1.806 177.377 175.510 0.102 0.000 1.025 276 N CA 1.436 54.579 53.050 0.154 0.000 0.852 276 N CB -0.046 38.543 38.487 0.171 0.000 0.998 276 N HN 0.366 nan 8.380 nan 0.000 0.427 277 A N 0.050 122.952 122.820 0.136 0.000 2.067 277 A HA -0.039 4.281 4.320 0.000 0.000 0.217 277 A C 0.531 178.177 177.584 0.102 0.000 1.156 277 A CA 0.666 52.762 52.037 0.098 0.000 0.683 277 A CB 0.123 19.181 19.000 0.097 0.000 0.808 277 A HN 0.096 nan 8.150 nan 0.000 0.455 278 D N -1.130 119.364 120.400 0.157 0.000 2.464 278 D HA 0.385 5.025 4.640 0.000 0.000 0.243 278 D C -2.213 174.194 176.300 0.178 0.000 1.104 278 D CA -2.190 51.919 54.000 0.182 0.000 0.883 278 D CB 1.479 42.420 40.800 0.237 0.000 1.050 278 D HN -0.036 nan 8.370 nan 0.000 0.524 279 P HA -0.092 nan 4.420 nan 0.000 0.221 279 P C 1.021 178.300 177.300 -0.035 0.000 1.150 279 P CA 0.886 63.959 63.100 -0.046 0.000 0.800 279 P CB 0.203 31.773 31.700 -0.217 0.000 0.787 280 H N -2.592 116.589 119.070 0.185 0.000 2.462 280 H HA -0.069 4.488 4.556 0.001 0.000 0.292 280 H C 1.777 177.240 175.328 0.224 0.000 1.049 280 H CA 0.966 57.117 56.048 0.172 0.000 1.334 280 H CB -0.640 29.199 29.762 0.128 0.000 1.404 280 H HN 0.186 nan 8.280 nan 0.000 0.544 281 Y N 1.015 121.434 120.300 0.198 0.000 2.220 281 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 281 Y C 2.410 178.397 175.900 0.146 0.000 1.129 281 Y CA 0.586 58.771 58.100 0.141 0.000 1.161 281 Y CB -0.884 37.645 38.460 0.116 0.000 0.997 281 Y HN -0.008 nan 8.280 nan 0.000 0.522 282 F N 0.685 120.601 119.950 -0.056 0.000 2.091 282 F HA -0.252 4.274 4.527 -0.000 0.000 0.299 282 F C 2.253 178.043 175.800 -0.018 0.000 1.103 282 F CA 2.535 60.464 58.000 -0.119 0.000 1.228 282 F CB -0.830 38.139 39.000 -0.053 0.000 0.984 282 F HN -0.012 nan 8.300 nan 0.000 0.477 283 T N 0.243 114.860 114.554 0.105 0.000 2.684 283 T HA -0.300 4.050 4.350 0.000 0.000 0.267 283 T C 1.921 176.626 174.700 0.009 0.000 1.036 283 T CA 1.714 63.866 62.100 0.086 0.000 1.148 283 T CB -0.470 68.505 68.868 0.177 0.000 0.863 283 T HN 0.474 nan 8.240 nan 0.000 0.436 284 Q N 0.500 120.320 119.800 0.034 0.000 2.045 284 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 284 Q C 2.351 178.314 176.000 -0.062 0.000 0.991 284 Q CA 1.791 57.608 55.803 0.023 0.000 0.851 284 Q CB -0.297 28.518 28.738 0.128 0.000 0.911 284 Q HN 0.390 nan 8.270 nan 0.000 0.418 285 V N 0.822 120.627 119.914 -0.181 0.000 2.343 285 V HA -0.253 3.868 4.120 0.000 0.000 0.247 285 V C 2.082 178.116 176.094 -0.100 0.000 1.051 285 V CA 2.110 64.307 62.300 -0.171 0.000 1.036 285 V CB -0.892 30.713 31.823 -0.364 0.000 0.654 285 V HN 0.470 nan 8.190 nan 0.000 0.451 286 F N 0.643 120.329 119.950 -0.440 0.000 2.102 286 F HA -0.234 4.293 4.527 0.000 0.000 0.298 286 F C 2.753 178.404 175.800 -0.249 0.000 1.105 286 F CA 1.699 59.447 58.000 -0.419 0.000 1.239 286 F CB -0.112 38.549 39.000 -0.564 0.000 0.991 286 F HN 0.151 nan 8.300 nan 0.000 0.474 287 S N 0.258 115.766 115.700 -0.320 0.000 2.368 287 S HA -0.218 4.252 4.470 0.000 0.000 0.225 287 S C 1.650 176.098 174.600 -0.253 0.000 1.030 287 S CA 1.869 59.863 58.200 -0.343 0.000 0.999 287 S CB -0.577 62.519 63.200 -0.174 0.000 0.844 287 S HN 0.491 nan 8.310 nan 0.000 0.459 288 D N 1.073 121.389 120.400 -0.139 0.000 2.117 288 D HA -0.071 4.569 4.640 0.000 0.000 0.197 288 D C 1.920 178.082 176.300 -0.231 0.000 0.987 288 D CA 0.730 54.682 54.000 -0.079 0.000 0.829 288 D CB -0.610 40.237 40.800 0.079 0.000 0.961 288 D HN 0.340 nan 8.370 nan 0.000 0.460 289 L N 1.655 122.622 121.223 -0.428 0.000 1.989 289 L HA -0.195 4.145 4.340 0.000 0.000 0.211 289 L C 1.919 178.502 176.870 -0.478 0.000 1.071 289 L CA 1.881 56.223 54.840 -0.830 0.000 0.749 289 L CB -0.527 41.082 42.059 -0.750 0.000 0.890 289 L HN -0.130 nan 8.230 nan 0.000 0.431 290 K N -0.509 119.641 120.400 -0.417 0.000 2.113 290 K HA -0.166 4.155 4.320 0.000 0.000 0.208 290 K C 1.549 178.012 176.600 -0.229 0.000 1.047 290 K CA 1.485 57.573 56.287 -0.333 0.000 0.928 290 K CB -0.398 31.842 32.500 -0.433 0.000 0.716 290 K HN 0.399 nan 8.250 nan 0.000 0.446 291 N N 1.038 119.613 118.700 -0.208 0.000 2.571 291 N HA -0.081 4.660 4.740 0.000 0.000 0.189 291 N C 1.119 176.577 175.510 -0.088 0.000 1.154 291 N CA 0.611 53.585 53.050 -0.127 0.000 0.907 291 N CB 0.213 38.641 38.487 -0.098 0.000 0.977 291 N HN 0.152 nan 8.380 nan 0.000 0.449 292 E N 0.083 120.210 120.200 -0.122 0.000 2.216 292 E HA -0.043 4.307 4.350 0.000 0.000 0.192 292 E C 1.950 178.533 176.600 -0.028 0.000 0.988 292 E CA 0.366 56.735 56.400 -0.051 0.000 0.834 292 E CB -0.130 29.506 29.700 -0.105 0.000 0.772 292 E HN 0.403 nan 8.360 nan 0.000 0.479 293 S N -1.080 114.583 115.700 -0.062 0.000 2.335 293 S HA 0.132 4.602 4.470 0.000 0.000 0.217 293 S C 1.132 175.715 174.600 -0.029 0.000 1.032 293 S CA 0.893 59.067 58.200 -0.043 0.000 0.985 293 S CB -0.004 63.163 63.200 -0.056 0.000 0.896 293 S HN 0.215 nan 8.310 nan 0.000 0.445 294 G N 0.000 108.779 108.800 -0.036 0.000 5.446 294 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 294 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925