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 3kcf_1_C DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.189 176.117 0.119 0.000 1.063 171 I CA 0.000 61.377 61.300 0.129 0.000 1.566 171 I CB 0.000 38.136 38.000 0.226 0.000 1.214 172 S N 3.078 118.831 115.700 0.090 0.000 2.600 172 S HA 0.434 4.904 4.470 0.000 0.000 0.265 172 S C 0.119 174.756 174.600 0.061 0.000 1.325 172 S CA -0.613 57.626 58.200 0.064 0.000 1.002 172 S CB 1.022 64.250 63.200 0.046 0.000 0.921 172 S HN 0.457 nan 8.310 nan 0.000 0.554 173 E N 0.557 120.776 120.200 0.031 0.000 2.508 173 E HA 0.370 4.720 4.350 0.000 0.000 0.266 173 E C 1.482 178.091 176.600 0.014 0.000 1.010 173 E CA 1.365 57.770 56.400 0.009 0.000 0.955 173 E CB -0.509 29.189 29.700 -0.003 0.000 0.946 173 E HN 1.124 nan 8.360 nan 0.000 0.454 174 G N 1.882 110.679 108.800 -0.005 0.000 2.212 174 G HA2 -0.319 3.641 3.960 0.000 0.000 0.266 174 G HA3 -0.319 3.641 3.960 0.000 0.000 0.266 174 G C 0.479 175.399 174.900 0.033 0.000 0.978 174 G CA 0.531 45.632 45.100 0.002 0.000 0.632 174 G HN 0.565 nan 8.290 nan 0.000 0.537 175 T N 1.439 116.039 114.554 0.076 0.000 2.899 175 T HA 0.562 4.912 4.350 0.000 0.000 0.295 175 T C 0.655 175.486 174.700 0.220 0.000 1.033 175 T CA 0.771 62.962 62.100 0.150 0.000 1.084 175 T CB 1.586 70.584 68.868 0.216 0.000 0.979 175 T HN 1.083 nan 8.240 nan 0.000 0.532 176 T N -0.390 114.314 114.554 0.250 0.000 2.901 176 T HA 0.508 4.858 4.350 0.000 0.000 0.293 176 T C 1.248 176.148 174.700 0.332 0.000 1.084 176 T CA -1.054 61.236 62.100 0.316 0.000 1.008 176 T CB 1.009 69.963 68.868 0.143 0.000 1.170 176 T HN 0.347 nan 8.240 nan 0.000 0.509 177 L N 0.591 122.030 121.223 0.361 0.000 1.978 177 L HA -0.145 4.195 4.340 0.000 0.000 0.218 177 L C 2.904 179.820 176.870 0.077 0.000 1.075 177 L CA 1.692 56.620 54.840 0.147 0.000 0.767 177 L CB -0.427 41.721 42.059 0.149 0.000 0.890 177 L HN 0.760 nan 8.230 nan 0.000 0.434 178 K N 0.161 120.615 120.400 0.090 0.000 2.089 178 K HA -0.246 4.074 4.320 0.000 0.000 0.210 178 K C 1.705 178.361 176.600 0.094 0.000 1.048 178 K CA 1.912 58.244 56.287 0.074 0.000 0.926 178 K CB -0.560 31.971 32.500 0.052 0.000 0.714 178 K HN 0.423 nan 8.250 nan 0.000 0.448 179 D N 0.398 120.852 120.400 0.090 0.000 2.097 179 D HA -0.151 4.489 4.640 0.000 0.000 0.195 179 D C 2.182 178.555 176.300 0.122 0.000 0.989 179 D CA 0.969 55.027 54.000 0.097 0.000 0.827 179 D CB -0.120 40.732 40.800 0.087 0.000 0.966 179 D HN 0.180 nan 8.370 nan 0.000 0.456 180 L N 0.692 121.954 121.223 0.066 0.000 2.017 180 L HA -0.149 4.191 4.340 0.000 0.000 0.208 180 L C 2.669 179.552 176.870 0.023 0.000 1.073 180 L CA 0.764 55.610 54.840 0.010 0.000 0.745 180 L CB -0.321 41.673 42.059 -0.109 0.000 0.894 180 L HN 0.008 nan 8.230 nan 0.000 0.432 181 I N -1.274 119.312 120.570 0.028 0.000 2.208 181 I HA -0.369 3.802 4.170 0.000 0.000 0.245 181 I C 2.553 178.707 176.117 0.061 0.000 1.097 181 I CA 1.594 62.913 61.300 0.032 0.000 1.363 181 I CB -0.351 37.671 38.000 0.037 0.000 1.051 181 I HN 0.245 nan 8.210 nan 0.000 0.413 182 Y N 1.588 121.889 120.300 0.002 0.000 2.274 182 Y HA -0.267 4.283 4.550 0.000 0.000 0.290 182 Y C 2.125 178.030 175.900 0.008 0.000 1.145 182 Y CA 1.617 59.721 58.100 0.007 0.000 1.203 182 Y CB -0.223 38.243 38.460 0.010 0.000 0.984 182 Y HN 0.210 nan 8.280 nan 0.000 0.533 183 D N 0.005 120.448 120.400 0.073 0.000 2.277 183 D HA -0.104 4.536 4.640 0.000 0.000 0.208 183 D C 2.092 178.361 176.300 -0.052 0.000 0.962 183 D CA 1.460 55.466 54.000 0.010 0.000 0.865 183 D CB -0.001 40.850 40.800 0.086 0.000 0.939 183 D HN 0.618 nan 8.370 nan 0.000 0.510 184 M N -0.686 118.887 119.600 -0.045 0.000 2.299 184 M HA 0.029 4.509 4.480 0.000 0.000 0.264 184 M C 2.081 178.341 176.300 -0.067 0.000 1.095 184 M CA 0.984 56.264 55.300 -0.033 0.000 1.165 184 M CB -0.899 31.702 32.600 0.001 0.000 1.349 184 M HN -0.349 nan 8.290 nan 0.000 0.446 185 T N 1.222 115.721 114.554 -0.091 0.000 2.802 185 T HA -0.107 4.243 4.350 0.000 0.000 0.269 185 T C 1.475 176.067 174.700 -0.179 0.000 1.062 185 T CA 2.179 64.210 62.100 -0.115 0.000 1.133 185 T CB -0.340 68.451 68.868 -0.128 0.000 0.852 185 T HN 0.595 nan 8.240 nan 0.000 0.485 186 T N 0.231 114.622 114.554 -0.271 0.000 3.058 186 T HA 0.177 4.527 4.350 0.000 0.000 0.247 186 T C 0.957 175.568 174.700 -0.149 0.000 0.987 186 T CA -0.214 61.722 62.100 -0.273 0.000 1.062 186 T CB 0.343 68.888 68.868 -0.537 0.000 1.048 186 T HN 0.192 nan 8.240 nan 0.000 0.468 187 S N 0.964 116.593 115.700 -0.118 0.000 2.576 187 S HA 0.483 4.953 4.470 0.000 0.000 0.276 187 S C 1.539 176.120 174.600 -0.031 0.000 1.339 187 S CA 0.093 58.264 58.200 -0.048 0.000 1.039 187 S CB 0.621 63.810 63.200 -0.017 0.000 0.902 187 S HN 0.715 nan 8.310 nan 0.000 0.516 188 G N 2.395 111.185 108.800 -0.016 0.000 3.024 188 G HA2 -0.342 3.618 3.960 0.000 0.000 0.339 188 G HA3 -0.342 3.618 3.960 0.000 0.000 0.339 188 G C 0.378 175.269 174.900 -0.014 0.000 1.200 188 G CA 1.316 46.410 45.100 -0.010 0.000 0.968 188 G HN 1.810 nan 8.290 nan 0.000 0.593 189 S N -2.605 113.087 115.700 -0.015 0.000 3.003 189 S HA 0.603 5.073 4.470 0.000 0.000 0.313 189 S C 1.196 175.789 174.600 -0.011 0.000 1.230 189 S CA 0.625 58.818 58.200 -0.013 0.000 0.977 189 S CB 0.950 64.145 63.200 -0.007 0.000 1.340 189 S HN 1.991 nan 8.310 nan 0.000 0.608 190 G N 1.612 110.409 108.800 -0.004 0.000 2.916 190 G HA2 0.236 4.196 3.960 0.000 0.000 0.205 190 G HA3 0.236 4.196 3.960 0.000 0.000 0.205 190 G C 0.466 175.366 174.900 0.000 0.000 1.163 190 G CA 0.386 45.488 45.100 0.004 0.000 0.821 190 G HN 1.183 nan 8.290 nan 0.000 0.515 191 S N 0.362 116.059 115.700 -0.005 0.000 2.481 191 S HA 0.560 5.030 4.470 0.000 0.000 0.276 191 S C 1.025 175.628 174.600 0.005 0.000 1.247 191 S CA -0.325 57.871 58.200 -0.007 0.000 1.053 191 S CB 1.569 64.765 63.200 -0.007 0.000 0.925 191 S HN 0.323 nan 8.310 nan 0.000 0.491 192 G N 2.599 111.405 108.800 0.009 0.000 2.518 192 G HA2 0.283 4.243 3.960 0.000 0.000 0.284 192 G HA3 0.283 4.243 3.960 0.000 0.000 0.284 192 G C 0.048 174.978 174.900 0.050 0.000 1.362 192 G CA -0.895 44.237 45.100 0.052 0.000 1.065 192 G HN 0.805 nan 8.290 nan 0.000 0.561 193 L N 0.866 122.133 121.223 0.075 0.000 2.452 193 L HA 0.214 4.554 4.340 0.000 0.000 0.267 193 L C -1.792 175.101 176.870 0.039 0.000 1.188 193 L CA -1.454 53.408 54.840 0.037 0.000 0.821 193 L CB 0.832 42.895 42.059 0.007 0.000 1.102 193 L HN 0.256 nan 8.230 nan 0.000 0.470 194 P HA -0.037 nan 4.420 nan 0.000 0.266 194 P C 0.472 177.790 177.300 0.030 0.000 1.195 194 P CA -0.380 62.734 63.100 0.023 0.000 0.768 194 P CB 0.492 32.202 31.700 0.016 0.000 0.838 195 L N 2.845 124.090 121.223 0.037 0.000 2.081 195 L HA -0.196 4.144 4.340 0.000 0.000 0.212 195 L C 2.115 179.006 176.870 0.036 0.000 1.080 195 L CA 1.705 56.574 54.840 0.049 0.000 0.754 195 L CB -1.592 40.498 42.059 0.051 0.000 0.893 195 L HN 0.414 nan 8.230 nan 0.000 0.433 196 L N -1.409 119.829 121.223 0.025 0.000 2.083 196 L HA -0.182 4.158 4.340 0.000 0.000 0.209 196 L C 2.382 179.258 176.870 0.010 0.000 1.083 196 L CA 1.250 56.101 54.840 0.018 0.000 0.752 196 L CB -0.326 41.743 42.059 0.018 0.000 0.899 196 L HN 0.034 nan 8.230 nan 0.000 0.433 197 V N -1.088 118.827 119.914 0.002 0.000 2.453 197 V HA -0.267 3.853 4.120 0.000 0.000 0.247 197 V C 2.399 178.461 176.094 -0.054 0.000 1.048 197 V CA 1.569 63.854 62.300 -0.024 0.000 1.049 197 V CB -0.469 31.332 31.823 -0.035 0.000 0.672 197 V HN 0.523 nan 8.190 nan 0.000 0.457 198 Q N -0.211 119.572 119.800 -0.029 0.000 2.050 198 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 198 Q C 2.423 178.410 176.000 -0.023 0.000 0.980 198 Q CA 1.861 57.643 55.803 -0.035 0.000 0.840 198 Q CB -0.270 28.490 28.738 0.036 0.000 0.898 198 Q HN 0.476 nan 8.270 nan 0.000 0.424 199 R N 0.539 121.041 120.500 0.003 0.000 2.083 199 R HA -0.140 4.200 4.340 0.000 0.000 0.237 199 R C 2.159 178.449 176.300 -0.016 0.000 1.137 199 R CA 2.248 58.344 56.100 -0.006 0.000 0.951 199 R CB -0.703 29.599 30.300 0.002 0.000 0.851 199 R HN 0.147 nan 8.270 nan 0.000 0.434 200 T N 0.885 115.440 114.554 0.002 0.000 2.684 200 T HA -0.107 4.243 4.350 0.000 0.000 0.267 200 T C 1.827 176.575 174.700 0.080 0.000 1.036 200 T CA 1.750 63.876 62.100 0.043 0.000 1.148 200 T CB -0.234 68.672 68.868 0.064 0.000 0.863 200 T HN 0.184 nan 8.240 nan 0.000 0.436 201 I N 1.410 121.960 120.570 -0.034 0.000 2.127 201 I HA -0.233 3.937 4.170 0.000 0.000 0.241 201 I C 2.996 179.133 176.117 0.033 0.000 1.075 201 I CA 1.321 62.516 61.300 -0.174 0.000 1.334 201 I CB -0.649 37.058 38.000 -0.488 0.000 1.040 201 I HN 0.202 nan 8.210 nan 0.000 0.405 202 A N 1.075 123.897 122.820 0.004 0.000 1.892 202 A HA -0.226 4.095 4.320 0.000 0.000 0.218 202 A C 2.289 179.862 177.584 -0.018 0.000 1.188 202 A CA 1.740 53.807 52.037 0.050 0.000 0.631 202 A CB -0.662 18.325 19.000 -0.022 0.000 0.822 202 A HN 0.401 nan 8.150 nan 0.000 0.447 203 R N -1.131 119.332 120.500 -0.061 0.000 2.313 203 R HA 0.049 4.389 4.340 0.000 0.000 0.199 203 R C 1.024 177.347 176.300 0.037 0.000 0.958 203 R CA 1.084 57.131 56.100 -0.089 0.000 1.047 203 R CB -0.245 29.996 30.300 -0.099 0.000 0.955 203 R HN 0.452 nan 8.270 nan 0.000 0.481 204 T N 0.612 115.264 114.554 0.163 0.000 2.990 204 T HA 0.241 4.591 4.350 0.000 0.000 0.249 204 T C 0.829 175.667 174.700 0.231 0.000 1.039 204 T CA -0.219 62.007 62.100 0.209 0.000 1.036 204 T CB 0.322 69.420 68.868 0.383 0.000 0.994 204 T HN 0.024 nan 8.240 nan 0.000 0.489 205 I N 2.582 123.364 120.570 0.354 0.000 2.826 205 I HA -0.017 4.153 4.170 0.000 0.000 0.295 205 I C -0.253 175.990 176.117 0.210 0.000 1.213 205 I CA 0.199 61.705 61.300 0.343 0.000 1.436 205 I CB 0.643 38.882 38.000 0.398 0.000 1.348 205 I HN -0.098 nan 8.210 nan 0.000 0.570 206 V N 8.478 128.471 119.914 0.131 0.000 2.318 206 V HA 0.223 4.343 4.120 0.000 0.000 0.271 206 V C 0.321 176.470 176.094 0.092 0.000 1.030 206 V CA -0.555 61.796 62.300 0.084 0.000 0.844 206 V CB 0.920 32.761 31.823 0.029 0.000 1.015 206 V HN 0.434 nan 8.190 nan 0.000 0.460 207 L N 5.085 126.365 121.223 0.095 0.000 2.453 207 L HA 0.150 4.490 4.340 0.000 0.000 0.272 207 L C 1.355 178.312 176.870 0.146 0.000 1.182 207 L CA 0.074 54.970 54.840 0.092 0.000 0.858 207 L CB 0.619 42.654 42.059 -0.041 0.000 1.120 207 L HN 0.648 nan 8.230 nan 0.000 0.474 208 Q N 2.519 122.433 119.800 0.189 0.000 2.103 208 Q HA 0.119 4.459 4.340 0.000 0.000 0.193 208 Q C -0.166 175.970 176.000 0.227 0.000 0.986 208 Q CA 0.810 56.708 55.803 0.159 0.000 0.834 208 Q CB 0.252 29.049 28.738 0.097 0.000 0.915 208 Q HN 0.775 nan 8.270 nan 0.000 0.483 209 E N -1.304 119.043 120.200 0.245 0.000 2.429 209 E HA 0.370 4.720 4.350 0.000 0.000 0.280 209 E C -1.284 175.140 176.600 -0.292 0.000 1.068 209 E CA -0.543 55.897 56.400 0.067 0.000 0.837 209 E CB 0.621 30.311 29.700 -0.017 0.000 1.357 209 E HN -0.043 nan 8.360 nan 0.000 0.455 210 S N -0.013 115.166 115.700 -0.868 0.000 2.576 210 S HA 0.477 4.947 4.470 0.000 0.000 0.276 210 S C 0.637 174.952 174.600 -0.475 0.000 1.339 210 S CA -0.172 57.358 58.200 -1.116 0.000 1.039 210 S CB -0.052 62.488 63.200 -1.100 0.000 0.902 210 S HN 0.731 nan 8.310 nan 0.000 0.516 211 I N 0.641 120.989 120.570 -0.370 0.000 3.809 211 I HA 0.589 4.759 4.170 0.000 0.000 0.325 211 I C 0.076 176.113 176.117 -0.133 0.000 1.447 211 I CA -0.485 60.712 61.300 -0.170 0.000 1.027 211 I CB 0.239 38.200 38.000 -0.066 0.000 1.567 211 I HN 0.721 nan 8.210 nan 0.000 0.616 212 G N 1.797 110.495 108.800 -0.170 0.000 2.026 212 G HA2 0.126 4.086 3.960 0.000 0.000 0.208 212 G HA3 0.126 4.086 3.960 0.000 0.000 0.208 212 G C -1.484 173.345 174.900 -0.118 0.000 1.640 212 G CA -0.888 44.144 45.100 -0.115 0.000 0.946 212 G HN 0.174 nan 8.290 nan 0.000 0.709 213 K N 0.060 120.400 120.400 -0.101 0.000 2.267 213 K HA 0.921 5.241 4.320 0.000 0.000 0.236 213 K C 0.652 177.198 176.600 -0.091 0.000 1.030 213 K CA -0.080 56.157 56.287 -0.084 0.000 0.930 213 K CB 2.044 34.507 32.500 -0.062 0.000 1.182 213 K HN 1.144 nan 8.250 nan 0.000 0.474 214 G N -0.612 108.136 108.800 -0.087 0.000 2.348 214 G HA2 0.037 3.997 3.960 0.000 0.000 0.296 214 G HA3 0.037 3.997 3.960 0.000 0.000 0.296 214 G C 0.003 174.821 174.900 -0.137 0.000 1.258 214 G CA -0.448 44.578 45.100 -0.125 0.000 0.868 214 G HN 0.617 nan 8.290 nan 0.000 0.488 215 R N -0.492 119.846 120.500 -0.271 0.000 2.171 215 R HA -0.086 4.254 4.340 0.000 0.000 0.232 215 R C 0.469 176.691 176.300 -0.129 0.000 1.116 215 R CA 1.751 57.602 56.100 -0.415 0.000 0.901 215 R CB -0.728 28.909 30.300 -1.105 0.000 0.850 215 R HN 0.319 nan 8.270 nan 0.000 0.431 216 F N 1.714 121.701 119.950 0.060 0.000 2.347 216 F HA 0.542 5.069 4.527 0.000 0.000 0.366 216 F C 0.750 176.507 175.800 -0.070 0.000 1.107 216 F CA -0.428 57.640 58.000 0.114 0.000 1.058 216 F CB 1.818 41.000 39.000 0.304 0.000 1.236 216 F HN 0.671 nan 8.300 nan 0.000 0.456 217 G N 2.238 111.093 108.800 0.092 0.000 2.901 217 G HA2 -0.246 3.714 3.960 0.000 0.000 0.654 217 G HA3 -0.246 3.714 3.960 0.000 0.000 0.654 217 G C -0.922 173.904 174.900 -0.123 0.000 1.550 217 G CA -0.754 44.294 45.100 -0.087 0.000 0.978 217 G HN 0.794 nan 8.290 nan 0.000 0.566 218 E N -1.332 118.848 120.200 -0.033 0.000 2.318 218 E HA 0.574 4.924 4.350 0.000 0.000 0.265 218 E C 0.009 176.649 176.600 0.068 0.000 1.069 218 E CA -0.801 55.618 56.400 0.033 0.000 0.893 218 E CB 1.278 31.094 29.700 0.193 0.000 1.076 218 E HN 0.491 nan 8.360 nan 0.000 0.414 219 V N 3.440 123.366 119.914 0.019 0.000 2.513 219 V HA 0.389 4.509 4.120 0.000 0.000 0.299 219 V C -1.059 175.068 176.094 0.055 0.000 1.035 219 V CA -0.563 61.779 62.300 0.070 0.000 0.889 219 V CB 0.932 32.746 31.823 -0.014 0.000 0.988 219 V HN 0.648 nan 8.190 nan 0.000 0.440 220 W N 2.521 123.761 121.300 -0.100 0.000 2.882 220 W HA 0.684 5.344 4.660 0.000 0.000 0.345 220 W C -0.000 176.528 176.519 0.016 0.000 1.125 220 W CA -0.998 56.309 57.345 -0.062 0.000 1.167 220 W CB 1.381 30.761 29.460 -0.133 0.000 1.431 220 W HN 0.402 nan 8.180 nan 0.000 0.543 221 R N 1.398 122.074 120.500 0.293 0.000 2.229 221 R HA 0.706 5.046 4.340 0.000 0.000 0.328 221 R C -0.063 176.348 176.300 0.185 0.000 1.009 221 R CA -0.130 56.136 56.100 0.276 0.000 0.864 221 R CB 0.302 30.762 30.300 0.267 0.000 1.085 221 R HN 0.689 nan 8.270 nan 0.000 0.453 222 G N 2.760 111.630 108.800 0.117 0.000 2.605 222 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 222 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 222 G C -1.448 173.476 174.900 0.040 0.000 1.304 222 G CA -0.760 44.393 45.100 0.089 0.000 0.941 222 G HN 0.478 nan 8.290 nan 0.000 0.475 223 K N -0.380 120.056 120.400 0.060 0.000 2.324 223 K HA 0.356 4.676 4.320 0.000 0.000 0.253 223 K C -1.891 174.784 176.600 0.125 0.000 0.932 223 K CA -0.602 55.714 56.287 0.048 0.000 0.799 223 K CB 2.822 35.316 32.500 -0.011 0.000 1.154 223 K HN 0.481 nan 8.250 nan 0.000 0.425 224 W N 3.835 125.127 121.300 -0.014 0.000 2.411 224 W HA 0.292 4.952 4.660 0.000 0.000 0.317 224 W C -0.139 176.373 176.519 -0.011 0.000 1.030 224 W CA -0.539 56.806 57.345 -0.000 0.000 1.239 224 W CB 0.772 30.234 29.460 0.003 0.000 1.304 224 W HN 0.678 nan 8.180 nan 0.000 0.437 225 R N 4.611 124.695 120.500 -0.694 0.000 3.387 225 R HA -0.260 4.080 4.340 0.000 0.000 0.254 225 R C 1.177 177.326 176.300 -0.252 0.000 1.006 225 R CA 1.390 57.141 56.100 -0.583 0.000 0.677 225 R CB -1.469 28.277 30.300 -0.923 0.000 1.063 225 R HN 1.228 nan 8.270 nan 0.000 0.453 226 G N -0.830 107.880 108.800 -0.149 0.000 2.358 226 G HA2 -0.343 3.617 3.960 0.000 0.000 0.224 226 G HA3 -0.343 3.617 3.960 0.000 0.000 0.224 226 G C 0.047 174.920 174.900 -0.044 0.000 1.073 226 G CA 0.282 45.333 45.100 -0.083 0.000 0.635 226 G HN 0.472 nan 8.290 nan 0.000 0.509 227 E N 1.946 122.149 120.200 0.004 0.000 2.392 227 E HA 0.418 4.768 4.350 0.000 0.000 0.264 227 E C 0.264 176.858 176.600 -0.010 0.000 1.024 227 E CA -0.064 56.347 56.400 0.017 0.000 0.903 227 E CB 0.610 30.362 29.700 0.086 0.000 0.963 227 E HN 0.548 nan 8.360 nan 0.000 0.432 228 E N 1.166 121.302 120.200 -0.107 0.000 2.383 228 E HA 0.273 4.623 4.350 0.000 0.000 0.264 228 E C -0.764 175.755 176.600 -0.134 0.000 1.050 228 E CA -0.128 56.123 56.400 -0.250 0.000 0.896 228 E CB 1.530 30.878 29.700 -0.587 0.000 0.982 228 E HN 0.057 nan 8.360 nan 0.000 0.424 229 V N 0.783 120.641 119.914 -0.093 0.000 3.120 229 V HA 0.529 4.649 4.120 0.000 0.000 0.303 229 V C -1.500 174.710 176.094 0.193 0.000 1.238 229 V CA -0.610 61.735 62.300 0.074 0.000 1.008 229 V CB 2.261 34.131 31.823 0.079 0.000 1.064 229 V HN 0.777 nan 8.190 nan 0.000 0.434 230 A N 3.560 126.510 122.820 0.216 0.000 2.292 230 A HA 0.834 5.154 4.320 0.000 0.000 0.319 230 A C -1.077 176.576 177.584 0.115 0.000 1.206 230 A CA -0.436 51.731 52.037 0.216 0.000 0.835 230 A CB 1.378 20.482 19.000 0.174 0.000 1.164 230 A HN 0.909 nan 8.150 nan 0.000 0.505 231 V N 3.103 123.074 119.914 0.094 0.000 2.376 231 V HA 0.324 4.444 4.120 0.000 0.000 0.287 231 V C 0.038 176.110 176.094 -0.037 0.000 1.015 231 V CA -0.614 61.673 62.300 -0.022 0.000 0.834 231 V CB 1.371 33.048 31.823 -0.243 0.000 1.001 231 V HN 0.918 nan 8.190 nan 0.000 0.428 232 K N 5.907 126.307 120.400 -0.000 0.000 2.267 232 K HA 0.537 4.857 4.320 0.000 0.000 0.282 232 K C -0.745 175.776 176.600 -0.132 0.000 1.078 232 K CA -0.359 55.890 56.287 -0.064 0.000 0.903 232 K CB 0.572 33.055 32.500 -0.029 0.000 1.111 232 K HN 0.658 nan 8.250 nan 0.000 0.475 233 I N 6.286 126.713 120.570 -0.238 0.000 2.291 233 I HA 0.194 4.364 4.170 0.000 0.000 0.290 233 I C -0.467 175.616 176.117 -0.055 0.000 1.050 233 I CA -0.799 60.375 61.300 -0.209 0.000 1.245 233 I CB 0.279 38.040 38.000 -0.399 0.000 1.405 233 I HN 0.461 nan 8.210 nan 0.000 0.478 234 F N 3.794 123.834 119.950 0.149 0.000 2.418 234 F HA 0.186 4.713 4.527 0.000 0.000 0.341 234 F C 1.258 177.126 175.800 0.114 0.000 1.120 234 F CA -0.012 58.090 58.000 0.170 0.000 1.232 234 F CB 0.821 39.950 39.000 0.215 0.000 1.175 234 F HN 0.359 nan 8.300 nan 0.000 0.569 235 S N 0.837 116.702 115.700 0.275 0.000 2.593 235 S HA 0.090 4.560 4.470 0.000 0.000 0.269 235 S C 1.298 175.979 174.600 0.134 0.000 1.334 235 S CA -0.375 57.925 58.200 0.166 0.000 1.015 235 S CB 0.825 64.109 63.200 0.140 0.000 0.912 235 S HN 0.676 nan 8.310 nan 0.000 0.541 236 S N 3.077 118.802 115.700 0.041 0.000 2.359 236 S HA -0.159 4.311 4.470 0.000 0.000 0.223 236 S C 2.076 176.674 174.600 -0.003 0.000 1.039 236 S CA 1.283 59.473 58.200 -0.016 0.000 1.042 236 S CB -0.497 62.641 63.200 -0.104 0.000 0.915 236 S HN 0.744 nan 8.310 nan 0.000 0.439 237 R N 1.400 121.901 120.500 0.000 0.000 2.159 237 R HA -0.099 4.241 4.340 0.000 0.000 0.237 237 R C 0.511 176.823 176.300 0.020 0.000 1.131 237 R CA 1.206 57.306 56.100 0.001 0.000 0.982 237 R CB -0.393 29.909 30.300 0.004 0.000 0.868 237 R HN 0.304 nan 8.270 nan 0.000 0.453 238 E N 1.285 121.537 120.200 0.087 0.000 2.382 238 E HA -0.095 4.255 4.350 0.000 0.000 0.190 238 E C 1.359 178.016 176.600 0.095 0.000 1.125 238 E CA 0.360 56.823 56.400 0.105 0.000 0.929 238 E CB -0.041 29.863 29.700 0.340 0.000 1.053 238 E HN 0.650 nan 8.360 nan 0.000 0.475 239 E N 0.761 120.994 120.200 0.054 0.000 2.130 239 E HA -0.246 4.104 4.350 0.000 0.000 0.196 239 E C 1.833 178.521 176.600 0.146 0.000 0.998 239 E CA 0.870 57.321 56.400 0.085 0.000 0.806 239 E CB -0.196 29.522 29.700 0.029 0.000 0.738 239 E HN 0.111 nan 8.360 nan 0.000 0.459 240 R N 0.767 121.290 120.500 0.037 0.000 2.083 240 R HA -0.129 4.211 4.340 0.000 0.000 0.237 240 R C 2.791 179.098 176.300 0.013 0.000 1.137 240 R CA 2.156 58.273 56.100 0.029 0.000 0.951 240 R CB -0.249 30.016 30.300 -0.058 0.000 0.851 240 R HN 0.382 nan 8.270 nan 0.000 0.434 241 S N -0.508 115.127 115.700 -0.109 0.000 2.402 241 S HA -0.183 4.287 4.470 0.000 0.000 0.229 241 S C 1.577 176.150 174.600 -0.045 0.000 1.021 241 S CA 0.895 59.039 58.200 -0.092 0.000 0.974 241 S CB -0.590 62.444 63.200 -0.277 0.000 0.800 241 S HN 0.544 nan 8.310 nan 0.000 0.484 242 W N 2.024 123.069 121.300 -0.425 0.000 2.353 242 W HA -0.076 4.584 4.660 0.000 0.000 0.319 242 W C 1.915 178.260 176.519 -0.290 0.000 1.207 242 W CA 1.108 57.950 57.345 -0.838 0.000 1.291 242 W CB -0.849 28.070 29.460 -0.901 0.000 1.159 242 W HN 0.235 nan 8.180 nan 0.000 0.478 243 F N 1.772 121.577 119.950 -0.243 0.000 2.126 243 F HA -0.192 4.335 4.527 0.000 0.000 0.299 243 F C 2.488 178.078 175.800 -0.350 0.000 1.096 243 F CA 2.331 60.085 58.000 -0.410 0.000 1.255 243 F CB -0.621 38.337 39.000 -0.070 0.000 0.997 243 F HN -0.229 nan 8.300 nan 0.000 0.479 244 R N 0.261 120.613 120.500 -0.247 0.000 2.083 244 R HA -0.228 4.112 4.340 0.000 0.000 0.237 244 R C 2.237 178.338 176.300 -0.331 0.000 1.137 244 R CA 1.891 57.833 56.100 -0.263 0.000 0.951 244 R CB -0.906 29.333 30.300 -0.102 0.000 0.851 244 R HN 0.443 nan 8.270 nan 0.000 0.434 245 E N 0.159 120.210 120.200 -0.247 0.000 2.204 245 E HA -0.099 4.251 4.350 0.000 0.000 0.194 245 E C 1.636 178.143 176.600 -0.156 0.000 0.989 245 E CA 1.026 57.349 56.400 -0.130 0.000 0.824 245 E CB 0.084 29.833 29.700 0.081 0.000 0.756 245 E HN 0.347 nan 8.360 nan 0.000 0.477 246 A N 0.441 122.988 122.820 -0.455 0.000 1.975 246 A HA -0.044 4.276 4.320 0.000 0.000 0.215 246 A C 2.041 179.289 177.584 -0.559 0.000 1.170 246 A CA 0.718 52.460 52.037 -0.492 0.000 0.656 246 A CB -0.178 18.335 19.000 -0.812 0.000 0.821 246 A HN 0.209 nan 8.150 nan 0.000 0.449 247 E N -0.051 119.728 120.200 -0.702 0.000 2.028 247 E HA -0.109 4.241 4.350 0.000 0.000 0.190 247 E C 1.921 178.280 176.600 -0.402 0.000 0.984 247 E CA 0.860 56.894 56.400 -0.610 0.000 0.800 247 E CB -0.141 29.106 29.700 -0.755 0.000 0.758 247 E HN 0.448 nan 8.360 nan 0.000 0.448 248 I N 0.633 120.981 120.570 -0.370 0.000 2.151 248 I HA -0.308 3.862 4.170 0.000 0.000 0.243 248 I C 2.227 178.150 176.117 -0.324 0.000 1.080 248 I CA 1.502 62.609 61.300 -0.321 0.000 1.339 248 I CB -1.301 36.495 38.000 -0.341 0.000 1.039 248 I HN 0.226 nan 8.210 nan 0.000 0.409 249 Y N 0.752 120.843 120.300 -0.348 0.000 2.274 249 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 249 Y C 1.772 177.370 175.900 -0.504 0.000 1.145 249 Y CA 0.721 58.572 58.100 -0.415 0.000 1.203 249 Y CB -0.031 38.078 38.460 -0.585 0.000 0.984 249 Y HN 0.288 nan 8.280 nan 0.000 0.533 250 Q N 0.849 120.427 119.800 -0.370 0.000 2.620 250 Q HA 0.081 4.421 4.340 0.000 0.000 0.333 250 Q C -0.293 175.586 176.000 -0.202 0.000 1.017 250 Q CA -0.204 55.404 55.803 -0.325 0.000 0.962 250 Q CB 0.053 28.574 28.738 -0.362 0.000 1.297 250 Q HN 0.177 nan 8.270 nan 0.000 0.419 251 T N -3.971 110.486 114.554 -0.161 0.000 2.779 251 T HA 0.228 4.578 4.350 0.000 0.000 0.280 251 T C 1.386 176.043 174.700 -0.072 0.000 0.987 251 T CA -0.784 61.247 62.100 -0.116 0.000 0.966 251 T CB 1.586 70.381 68.868 -0.121 0.000 0.933 251 T HN 0.010 nan 8.240 nan 0.000 0.442 252 V N 2.556 122.439 119.914 -0.052 0.000 2.319 252 V HA -0.268 3.852 4.120 0.000 0.000 0.264 252 V C 2.131 178.226 176.094 0.002 0.000 1.107 252 V CA 2.548 64.833 62.300 -0.024 0.000 1.101 252 V CB -0.824 30.989 31.823 -0.017 0.000 0.704 252 V HN 0.931 nan 8.190 nan 0.000 0.454 253 M N -0.988 118.619 119.600 0.011 0.000 2.475 253 M HA 0.382 4.862 4.480 0.000 0.000 0.283 253 M C -0.004 176.346 176.300 0.084 0.000 1.165 253 M CA 0.094 55.431 55.300 0.061 0.000 0.976 253 M CB 0.524 33.175 32.600 0.085 0.000 1.428 253 M HN 0.225 nan 8.290 nan 0.000 0.495 254 L N 1.817 123.060 121.223 0.033 0.000 2.328 254 L HA 0.466 4.806 4.340 0.000 0.000 0.280 254 L C -0.743 176.212 176.870 0.141 0.000 1.111 254 L CA 0.423 55.284 54.840 0.034 0.000 0.909 254 L CB -0.250 41.785 42.059 -0.040 0.000 1.277 254 L HN 0.081 nan 8.230 nan 0.000 0.433 255 R N 3.203 123.830 120.500 0.213 0.000 3.172 255 R HA 0.206 4.546 4.340 0.000 0.000 0.259 255 R C -1.783 174.699 176.300 0.303 0.000 1.618 255 R CA -0.706 55.529 56.100 0.226 0.000 1.047 255 R CB 0.732 31.121 30.300 0.149 0.000 1.438 255 R HN 0.670 nan 8.270 nan 0.000 0.427 256 H N 0.231 119.431 119.070 0.217 0.000 2.768 256 H HA 0.175 4.731 4.556 0.000 0.000 0.371 256 H C 0.971 176.389 175.328 0.150 0.000 1.151 256 H CA -0.459 55.721 56.048 0.220 0.000 1.165 256 H CB 1.650 31.663 29.762 0.418 0.000 1.722 256 H HN 0.539 nan 8.280 nan 0.000 0.543 257 E N 2.209 122.144 120.200 -0.442 0.000 2.396 257 E HA -0.174 4.176 4.350 0.000 0.000 0.200 257 E C -0.196 176.384 176.600 -0.033 0.000 1.023 257 E CA 1.094 57.371 56.400 -0.204 0.000 0.857 257 E CB 0.041 29.588 29.700 -0.255 0.000 0.775 257 E HN 0.425 nan 8.360 nan 0.000 0.525 258 N N 0.480 119.277 118.700 0.162 0.000 2.282 258 N HA 0.268 5.008 4.740 0.000 0.000 0.240 258 N C -0.781 174.877 175.510 0.247 0.000 1.182 258 N CA 0.040 53.243 53.050 0.255 0.000 0.874 258 N CB 1.044 39.740 38.487 0.348 0.000 1.126 258 N HN 0.198 nan 8.380 nan 0.000 0.516 259 I N 1.555 122.276 120.570 0.250 0.000 2.468 259 I HA 0.131 4.301 4.170 0.000 0.000 0.284 259 I C -0.368 175.898 176.117 0.248 0.000 1.038 259 I CA -1.001 60.438 61.300 0.232 0.000 1.083 259 I CB 2.304 40.453 38.000 0.248 0.000 1.223 259 I HN -0.155 nan 8.210 nan 0.000 0.443 260 L N 6.366 127.723 121.223 0.223 0.000 2.862 260 L HA -0.058 4.282 4.340 0.000 0.000 0.297 260 L C 0.867 177.886 176.870 0.248 0.000 1.190 260 L CA 0.718 55.696 54.840 0.230 0.000 0.902 260 L CB -0.064 42.141 42.059 0.243 0.000 1.236 260 L HN 0.717 nan 8.230 nan 0.000 0.485 261 G N 5.620 114.535 108.800 0.192 0.000 2.354 261 G HA2 0.174 4.134 3.960 0.000 0.000 0.266 261 G HA3 0.174 4.134 3.960 0.000 0.000 0.266 261 G C -0.530 174.359 174.900 -0.018 0.000 1.242 261 G CA -0.502 44.668 45.100 0.117 0.000 0.923 261 G HN 0.704 nan 8.290 nan 0.000 0.476 262 F N 3.256 123.037 119.950 -0.281 0.000 2.412 262 F HA 0.505 5.032 4.527 0.000 0.000 0.348 262 F C 0.833 176.509 175.800 -0.207 0.000 1.102 262 F CA -0.643 57.080 58.000 -0.462 0.000 1.196 262 F CB 0.833 39.393 39.000 -0.734 0.000 1.144 262 F HN 0.317 nan 8.300 nan 0.000 0.541 263 I N 3.290 123.255 120.570 -1.009 0.000 3.570 263 I HA 0.429 4.599 4.170 0.000 0.000 0.270 263 I C 0.247 175.808 176.117 -0.927 0.000 1.162 263 I CA 0.107 61.002 61.300 -0.675 0.000 1.413 263 I CB 0.350 38.112 38.000 -0.398 0.000 1.437 263 I HN 0.664 nan 8.210 nan 0.000 0.457 264 A N 0.590 122.680 122.820 -1.217 0.000 2.597 264 A HA 0.839 5.159 4.320 0.000 0.000 0.292 264 A C -1.728 175.689 177.584 -0.278 0.000 1.057 264 A CA -0.184 51.479 52.037 -0.623 0.000 0.674 264 A CB 1.126 19.987 19.000 -0.232 0.000 1.278 264 A HN 0.142 nan 8.150 nan 0.000 0.416 265 A N 0.522 123.441 122.820 0.164 0.000 2.401 265 A HA 0.881 5.201 4.320 0.000 0.000 0.310 265 A C -1.249 176.557 177.584 0.370 0.000 1.075 265 A CA -0.252 51.997 52.037 0.354 0.000 0.746 265 A CB 1.667 20.862 19.000 0.324 0.000 1.277 265 A HN 1.077 nan 8.150 nan 0.000 0.425 266 D N 0.117 120.814 120.400 0.496 0.000 2.717 266 D HA 0.392 5.032 4.640 0.000 0.000 0.223 266 D C -1.624 174.763 176.300 0.145 0.000 1.240 266 D CA -0.296 53.868 54.000 0.275 0.000 0.801 266 D CB 1.396 42.218 40.800 0.037 0.000 1.556 266 D HN 0.621 nan 8.370 nan 0.000 0.462 267 N N 1.187 119.888 118.700 0.003 0.000 2.284 267 N HA 0.528 5.268 4.740 0.000 0.000 0.300 267 N C -1.035 174.374 175.510 -0.170 0.000 1.047 267 N CA -0.715 52.206 53.050 -0.213 0.000 0.821 267 N CB 2.455 40.800 38.487 -0.238 0.000 1.337 267 N HN 0.505 nan 8.380 nan 0.000 0.482 268 K N 0.292 120.568 120.400 -0.206 0.000 2.480 268 K HA 0.536 4.856 4.320 0.000 0.000 0.258 268 K C -0.939 175.599 176.600 -0.103 0.000 0.990 268 K CA -0.600 55.590 56.287 -0.161 0.000 0.857 268 K CB 1.580 33.940 32.500 -0.233 0.000 1.384 268 K HN 0.407 nan 8.250 nan 0.000 0.446 269 D N -0.223 120.138 120.400 -0.065 0.000 9.143 269 D HA -0.191 4.449 4.640 0.000 0.000 0.348 269 D C -1.311 174.985 176.300 -0.006 0.000 2.867 269 D CA 1.116 55.107 54.000 -0.015 0.000 2.085 269 D CB -0.035 40.782 40.800 0.029 0.000 1.165 269 D HN 0.960 nan 8.370 nan 0.000 1.153 270 N N -0.270 118.449 118.700 0.032 0.000 2.902 270 N HA 0.586 5.326 4.740 0.000 0.000 0.268 270 N C 0.940 176.483 175.510 0.055 0.000 1.450 270 N CA 0.224 53.288 53.050 0.022 0.000 0.819 270 N CB 0.835 39.328 38.487 0.011 0.000 1.540 270 N HN 1.125 nan 8.380 nan 0.000 0.545 271 G N -0.035 108.777 108.800 0.020 0.000 2.575 271 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 271 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 271 G C 0.707 175.590 174.900 -0.028 0.000 1.264 271 G CA 0.804 45.910 45.100 0.011 0.000 0.935 271 G HN 0.704 nan 8.290 nan 0.000 0.568 272 T N 0.030 114.534 114.554 -0.083 0.000 2.778 272 T HA -0.162 4.188 4.350 0.000 0.000 0.269 272 T C 1.658 176.122 174.700 -0.394 0.000 1.050 272 T CA 2.572 64.508 62.100 -0.273 0.000 1.137 272 T CB -0.231 68.392 68.868 -0.409 0.000 0.860 272 T HN 0.409 nan 8.240 nan 0.000 0.468 273 W N 1.681 122.974 121.300 -0.012 0.000 3.400 273 W HA 0.261 4.921 4.660 0.000 0.000 0.347 273 W C 0.658 177.162 176.519 -0.025 0.000 1.218 273 W CA -0.645 56.694 57.345 -0.009 0.000 1.837 273 W CB -0.563 28.893 29.460 -0.008 0.000 1.067 273 W HN -0.092 nan 8.180 nan 0.000 0.701 274 T N 2.208 116.807 114.554 0.076 0.000 2.905 274 T HA -0.031 4.319 4.350 0.000 0.000 0.299 274 T C 0.190 174.894 174.700 0.007 0.000 1.024 274 T CA 0.464 62.567 62.100 0.005 0.000 1.151 274 T CB 0.345 69.169 68.868 -0.072 0.000 0.987 274 T HN 0.065 nan 8.240 nan 0.000 0.535 275 Q N 2.853 122.641 119.800 -0.020 0.000 2.325 275 Q HA 0.506 4.846 4.340 0.000 0.000 0.262 275 Q C -0.777 175.163 176.000 -0.100 0.000 0.968 275 Q CA -0.483 55.338 55.803 0.029 0.000 0.877 275 Q CB 1.497 30.273 28.738 0.063 0.000 1.253 275 Q HN 0.536 nan 8.270 nan 0.000 0.448 276 L N 2.530 123.722 121.223 -0.051 0.000 2.333 276 L HA 0.593 4.933 4.340 0.000 0.000 0.280 276 L C -1.049 176.017 176.870 0.326 0.000 1.004 276 L CA -0.755 53.838 54.840 -0.412 0.000 0.820 276 L CB 0.902 42.276 42.059 -1.142 0.000 1.247 276 L HN 0.496 nan 8.230 nan 0.000 0.416 277 W N 3.597 124.959 121.300 0.104 0.000 2.882 277 W HA 0.729 5.389 4.660 0.000 0.000 0.345 277 W C -1.039 175.877 176.519 0.662 0.000 1.125 277 W CA -0.781 56.805 57.345 0.401 0.000 1.167 277 W CB 1.589 31.167 29.460 0.197 0.000 1.431 277 W HN 0.053 nan 8.180 nan 0.000 0.543 278 L N 1.588 123.269 121.223 0.763 0.000 2.455 278 L HA 0.709 5.049 4.340 0.000 0.000 0.264 278 L C -1.022 175.999 176.870 0.253 0.000 0.968 278 L CA -1.136 54.002 54.840 0.496 0.000 0.827 278 L CB 2.027 44.438 42.059 0.586 0.000 1.317 278 L HN 0.120 nan 8.230 nan 0.000 0.407 279 V N 2.065 121.989 119.914 0.017 0.000 2.531 279 V HA 0.851 4.971 4.120 0.000 0.000 0.301 279 V C -0.289 175.675 176.094 -0.217 0.000 1.034 279 V CA -0.440 61.828 62.300 -0.054 0.000 0.865 279 V CB 1.916 33.715 31.823 -0.040 0.000 0.995 279 V HN 0.894 nan 8.190 nan 0.000 0.424 280 S N 2.253 117.899 115.700 -0.090 0.000 2.704 280 S HA 0.620 5.090 4.470 0.000 0.000 0.296 280 S C -0.878 173.717 174.600 -0.008 0.000 1.138 280 S CA -1.018 57.126 58.200 -0.094 0.000 0.875 280 S CB 1.868 65.057 63.200 -0.019 0.000 1.151 280 S HN 0.550 nan 8.310 nan 0.000 0.500 281 D N 0.517 120.922 120.400 0.009 0.000 2.390 281 D HA 0.147 4.787 4.640 0.000 0.000 0.236 281 D C -0.859 175.466 176.300 0.041 0.000 1.189 281 D CA 0.604 54.603 54.000 -0.001 0.000 0.887 281 D CB 0.164 40.954 40.800 -0.016 0.000 1.198 281 D HN 0.604 nan 8.370 nan 0.000 0.444 282 Y N 0.859 121.039 120.300 -0.200 0.000 2.377 282 Y HA 0.218 4.768 4.550 0.000 0.000 0.339 282 Y C -0.427 175.271 175.900 -0.336 0.000 1.011 282 Y CA -0.617 57.399 58.100 -0.140 0.000 1.093 282 Y CB 1.058 39.476 38.460 -0.071 0.000 1.201 282 Y HN 0.305 nan 8.280 nan 0.000 0.455 283 H N 5.707 124.574 119.070 -0.337 0.000 2.792 283 H HA 0.092 4.648 4.556 0.000 0.000 0.298 283 H C 0.660 175.757 175.328 -0.386 0.000 1.042 283 H CA -0.302 55.607 56.048 -0.231 0.000 1.300 283 H CB 1.826 31.504 29.762 -0.140 0.000 1.431 283 H HN 0.890 nan 8.280 nan 0.000 0.496 284 E N 2.954 123.084 120.200 -0.117 0.000 2.095 284 E HA -0.290 4.060 4.350 0.000 0.000 0.212 284 E C 1.224 177.747 176.600 -0.128 0.000 1.044 284 E CA 1.896 58.246 56.400 -0.084 0.000 0.857 284 E CB -0.097 29.523 29.700 -0.133 0.000 0.764 284 E HN 0.626 nan 8.360 nan 0.000 0.462 285 H N -0.383 118.674 119.070 -0.022 0.000 2.290 285 H HA 0.070 4.626 4.556 0.000 0.000 0.298 285 H C 1.624 176.943 175.328 -0.016 0.000 1.087 285 H CA 1.613 57.646 56.048 -0.025 0.000 1.291 285 H CB -0.697 28.969 29.762 -0.160 0.000 1.369 285 H HN 0.416 nan 8.280 nan 0.000 0.492 286 G N -0.657 108.177 108.800 0.056 0.000 2.341 286 G HA2 -0.189 3.771 3.960 0.000 0.000 0.196 286 G HA3 -0.189 3.771 3.960 0.000 0.000 0.196 286 G C -0.536 174.371 174.900 0.011 0.000 1.231 286 G CA -0.043 45.059 45.100 0.004 0.000 1.155 286 G HN 0.610 nan 8.290 nan 0.000 0.529 287 S N 0.201 115.929 115.700 0.046 0.000 2.548 287 S HA 0.434 4.904 4.470 0.000 0.000 0.277 287 S C 1.447 176.115 174.600 0.114 0.000 1.315 287 S CA 0.324 58.563 58.200 0.065 0.000 1.050 287 S CB 1.679 64.933 63.200 0.090 0.000 0.918 287 S HN 1.941 nan 8.310 nan 0.000 0.497 288 L N 2.393 123.668 121.223 0.086 0.000 2.357 288 L HA -0.048 4.292 4.340 0.000 0.000 0.220 288 L C 1.405 178.367 176.870 0.153 0.000 1.123 288 L CA 1.526 56.437 54.840 0.118 0.000 0.782 288 L CB -1.356 40.762 42.059 0.098 0.000 0.910 288 L HN 0.831 nan 8.230 nan 0.000 0.442 289 F N 0.580 120.520 119.950 -0.018 0.000 2.022 289 F HA -0.187 4.340 4.527 0.000 0.000 0.293 289 F C 2.315 178.001 175.800 -0.191 0.000 1.142 289 F CA 2.114 60.049 58.000 -0.109 0.000 1.177 289 F CB -0.589 38.387 39.000 -0.039 0.000 0.982 289 F HN 0.197 nan 8.300 nan 0.000 0.473 290 D N -0.825 119.595 120.400 0.033 0.000 2.149 290 D HA -0.272 4.368 4.640 0.000 0.000 0.198 290 D C 2.082 178.366 176.300 -0.028 0.000 0.990 290 D CA 1.682 55.642 54.000 -0.068 0.000 0.839 290 D CB -0.876 39.986 40.800 0.104 0.000 0.948 290 D HN 0.429 nan 8.370 nan 0.000 0.460 291 Y N 1.114 121.377 120.300 -0.060 0.000 2.207 291 Y HA -0.185 4.365 4.550 0.000 0.000 0.287 291 Y C 1.922 177.801 175.900 -0.035 0.000 1.156 291 Y CA 1.088 59.179 58.100 -0.015 0.000 1.182 291 Y CB -0.150 38.244 38.460 -0.110 0.000 0.979 291 Y HN -0.121 nan 8.280 nan 0.000 0.521 292 L N 0.183 121.255 121.223 -0.253 0.000 2.477 292 L HA 0.028 4.368 4.340 0.000 0.000 0.220 292 L C 1.703 178.288 176.870 -0.475 0.000 1.106 292 L CA 0.847 55.457 54.840 -0.383 0.000 0.851 292 L CB -0.722 41.154 42.059 -0.305 0.000 0.994 292 L HN 0.268 nan 8.230 nan 0.000 0.462 293 N N -0.173 118.151 118.700 -0.626 0.000 2.362 293 N HA -0.006 4.734 4.740 0.000 0.000 0.204 293 N C 1.451 176.775 175.510 -0.310 0.000 1.166 293 N CA 0.211 52.912 53.050 -0.581 0.000 0.831 293 N CB 0.484 38.458 38.487 -0.855 0.000 1.008 293 N HN 0.349 nan 8.380 nan 0.000 0.472 294 R N -1.694 118.637 120.500 -0.282 0.000 3.062 294 R HA 0.105 4.445 4.340 0.000 0.000 0.161 294 R C 0.091 176.094 176.300 -0.495 0.000 0.778 294 R CA -0.024 55.866 56.100 -0.351 0.000 1.168 294 R CB 0.319 30.413 30.300 -0.343 0.000 1.618 294 R HN -0.014 nan 8.270 nan 0.000 0.566 295 Y N -0.109 119.990 120.300 -0.335 0.000 2.956 295 Y HA 0.492 5.042 4.550 0.000 0.000 0.381 295 Y C 0.074 175.747 175.900 -0.378 0.000 1.244 295 Y CA 0.062 57.939 58.100 -0.370 0.000 1.291 295 Y CB 0.762 38.911 38.460 -0.519 0.000 1.454 295 Y HN -0.131 nan 8.280 nan 0.000 0.797 296 T N -0.409 114.028 114.554 -0.195 0.000 3.933 296 T HA 0.336 4.686 4.350 0.000 0.000 0.379 296 T C -1.400 173.165 174.700 -0.224 0.000 1.232 296 T CA -0.577 61.377 62.100 -0.243 0.000 1.122 296 T CB 0.262 68.933 68.868 -0.329 0.000 1.239 296 T HN 0.491 nan 8.240 nan 0.000 0.475 297 V N 3.979 123.768 119.914 -0.208 0.000 3.751 297 V HA 0.767 4.887 4.120 0.000 0.000 0.279 297 V C 0.390 176.407 176.094 -0.127 0.000 1.010 297 V CA 0.314 62.521 62.300 -0.156 0.000 1.015 297 V CB 1.666 33.413 31.823 -0.126 0.000 1.240 297 V HN 1.126 nan 8.190 nan 0.000 0.438 298 T N 0.101 114.591 114.554 -0.106 0.000 2.909 298 T HA 0.301 4.651 4.350 0.000 0.000 0.299 298 T C 0.663 175.301 174.700 -0.102 0.000 1.073 298 T CA -0.262 61.782 62.100 -0.094 0.000 0.999 298 T CB 1.691 70.515 68.868 -0.074 0.000 1.098 298 T HN 0.338 nan 8.240 nan 0.000 0.477 299 V N 1.563 121.416 119.914 -0.101 0.000 2.511 299 V HA -0.182 3.938 4.120 0.000 0.000 0.257 299 V C 2.545 178.578 176.094 -0.102 0.000 1.088 299 V CA 1.919 64.152 62.300 -0.113 0.000 1.098 299 V CB -0.377 31.390 31.823 -0.093 0.000 0.674 299 V HN 0.844 nan 8.190 nan 0.000 0.470 300 E N 0.189 120.341 120.200 -0.081 0.000 2.076 300 E HA -0.101 4.250 4.350 0.000 0.000 0.190 300 E C 2.299 178.855 176.600 -0.074 0.000 0.979 300 E CA 1.333 57.691 56.400 -0.070 0.000 0.807 300 E CB -0.221 29.447 29.700 -0.054 0.000 0.761 300 E HN 0.573 nan 8.360 nan 0.000 0.454 301 G N 1.356 110.112 108.800 -0.074 0.000 2.394 301 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 301 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 301 G C 1.688 176.538 174.900 -0.084 0.000 1.165 301 G CA 0.779 45.839 45.100 -0.066 0.000 0.784 301 G HN 0.232 nan 8.290 nan 0.000 0.535 302 M N 0.363 119.896 119.600 -0.112 0.000 2.226 302 M HA -0.159 4.321 4.480 0.000 0.000 0.257 302 M C 2.543 178.738 176.300 -0.175 0.000 1.070 302 M CA 1.858 57.066 55.300 -0.153 0.000 1.087 302 M CB -0.368 32.113 32.600 -0.199 0.000 1.278 302 M HN 0.244 nan 8.290 nan 0.000 0.426 303 I N 0.061 120.528 120.570 -0.171 0.000 2.185 303 I HA -0.394 3.776 4.170 0.000 0.000 0.246 303 I C 2.362 178.393 176.117 -0.145 0.000 1.088 303 I CA 1.686 62.881 61.300 -0.174 0.000 1.347 303 I CB -0.705 37.215 38.000 -0.133 0.000 1.041 303 I HN 0.421 nan 8.210 nan 0.000 0.415 304 K N 0.555 120.891 120.400 -0.106 0.000 2.097 304 K HA -0.123 4.197 4.320 0.000 0.000 0.205 304 K C 2.117 178.670 176.600 -0.079 0.000 1.050 304 K CA 1.185 57.424 56.287 -0.080 0.000 0.938 304 K CB -0.137 32.325 32.500 -0.064 0.000 0.718 304 K HN 0.321 nan 8.250 nan 0.000 0.442 305 L N 0.486 121.657 121.223 -0.087 0.000 1.961 305 L HA -0.178 4.162 4.340 0.000 0.000 0.209 305 L C 2.636 179.459 176.870 -0.077 0.000 1.075 305 L CA 1.306 56.106 54.840 -0.066 0.000 0.749 305 L CB -0.728 41.307 42.059 -0.038 0.000 0.890 305 L HN 0.167 nan 8.230 nan 0.000 0.433 306 A N -0.210 122.500 122.820 -0.183 0.000 1.958 306 A HA -0.264 4.056 4.320 0.000 0.000 0.221 306 A C 2.173 179.640 177.584 -0.196 0.000 1.178 306 A CA 2.133 53.953 52.037 -0.362 0.000 0.642 306 A CB -0.756 17.740 19.000 -0.841 0.000 0.816 306 A HN 0.383 nan 8.150 nan 0.000 0.453 307 L N 0.536 121.673 121.223 -0.143 0.000 2.072 307 L HA -0.069 4.271 4.340 0.000 0.000 0.205 307 L C 2.738 179.612 176.870 0.007 0.000 1.079 307 L CA 2.749 57.553 54.840 -0.059 0.000 0.752 307 L CB -0.851 41.169 42.059 -0.066 0.000 0.906 307 L HN 0.496 nan 8.230 nan 0.000 0.436 308 S N -2.121 113.582 115.700 0.005 0.000 2.356 308 S HA -0.195 4.275 4.470 0.000 0.000 0.223 308 S C 1.900 176.541 174.600 0.069 0.000 1.032 308 S CA 1.582 59.806 58.200 0.040 0.000 1.005 308 S CB -1.324 61.884 63.200 0.013 0.000 0.867 308 S HN 0.510 nan 8.310 nan 0.000 0.449 309 T N 3.034 117.629 114.554 0.067 0.000 2.607 309 T HA -0.065 4.285 4.350 0.000 0.000 0.267 309 T C 2.235 176.997 174.700 0.103 0.000 1.049 309 T CA 1.869 64.028 62.100 0.098 0.000 1.162 309 T CB -1.058 67.912 68.868 0.171 0.000 0.863 309 T HN 0.660 nan 8.240 nan 0.000 0.424 310 A N 0.737 123.653 122.820 0.159 0.000 1.933 310 A HA -0.102 4.218 4.320 0.000 0.000 0.218 310 A C 2.563 180.167 177.584 0.033 0.000 1.175 310 A CA 2.168 54.276 52.037 0.119 0.000 0.628 310 A CB -1.071 18.061 19.000 0.220 0.000 0.814 310 A HN 0.455 nan 8.150 nan 0.000 0.444 311 S N -0.813 114.918 115.700 0.051 0.000 2.383 311 S HA -0.048 4.422 4.470 0.000 0.000 0.229 311 S C 1.922 176.516 174.600 -0.010 0.000 1.030 311 S CA 1.794 60.021 58.200 0.044 0.000 1.002 311 S CB -0.532 62.736 63.200 0.113 0.000 0.829 311 S HN 0.708 nan 8.310 nan 0.000 0.467 312 G N 1.297 110.116 108.800 0.031 0.000 2.425 312 G HA2 -0.068 3.893 3.960 0.000 0.000 0.213 312 G HA3 -0.068 3.893 3.960 0.000 0.000 0.213 312 G C 1.295 176.161 174.900 -0.056 0.000 1.201 312 G CA 0.768 45.866 45.100 -0.003 0.000 0.799 312 G HN 0.491 nan 8.290 nan 0.000 0.534 313 L N 1.706 122.896 121.223 -0.054 0.000 2.189 313 L HA 0.054 4.394 4.340 0.000 0.000 0.214 313 L C 2.905 179.620 176.870 -0.258 0.000 1.097 313 L CA 1.883 56.651 54.840 -0.119 0.000 0.764 313 L CB -0.724 41.252 42.059 -0.139 0.000 0.900 313 L HN 0.258 nan 8.230 nan 0.000 0.436 314 A N -1.310 121.397 122.820 -0.188 0.000 1.845 314 A HA -0.291 4.029 4.320 0.000 0.000 0.215 314 A C 2.397 179.942 177.584 -0.066 0.000 1.195 314 A CA 1.712 53.645 52.037 -0.174 0.000 0.616 314 A CB -1.188 17.756 19.000 -0.093 0.000 0.832 314 A HN 0.720 nan 8.150 nan 0.000 0.443 315 H N -1.204 117.738 119.070 -0.214 0.000 2.353 315 H HA -0.164 4.392 4.556 0.000 0.000 0.298 315 H C 2.052 177.341 175.328 -0.065 0.000 1.103 315 H CA 1.358 57.282 56.048 -0.206 0.000 1.293 315 H CB -0.046 29.426 29.762 -0.484 0.000 1.372 315 H HN 0.315 nan 8.280 nan 0.000 0.501 316 L N 1.091 122.278 121.223 -0.060 0.000 1.978 316 L HA -0.277 4.063 4.340 0.000 0.000 0.218 316 L C 2.256 179.240 176.870 0.191 0.000 1.075 316 L CA 2.153 56.995 54.840 0.004 0.000 0.767 316 L CB -1.123 41.017 42.059 0.135 0.000 0.890 316 L HN 0.473 nan 8.230 nan 0.000 0.434 317 H N -2.278 116.820 119.070 0.046 0.000 2.333 317 H HA -0.044 4.512 4.556 0.000 0.000 0.302 317 H C 1.116 176.507 175.328 0.105 0.000 1.075 317 H CA 0.125 56.240 56.048 0.111 0.000 1.348 317 H CB -0.198 29.604 29.762 0.067 0.000 1.393 317 H HN 0.176 nan 8.280 nan 0.000 0.509 318 M N 3.273 123.000 119.600 0.211 0.000 3.031 318 M HA -0.111 4.369 4.480 0.000 0.000 0.373 318 M C 0.168 176.561 176.300 0.155 0.000 1.815 318 M CA 0.732 56.125 55.300 0.155 0.000 1.350 318 M CB -0.928 31.752 32.600 0.134 0.000 2.030 318 M HN 0.337 nan 8.290 nan 0.000 0.474 319 E N 4.453 124.727 120.200 0.122 0.000 2.313 319 E HA 0.485 4.835 4.350 0.000 0.000 0.272 319 E C -0.927 175.719 176.600 0.076 0.000 1.038 319 E CA -0.470 55.985 56.400 0.091 0.000 0.863 319 E CB 1.133 30.878 29.700 0.075 0.000 1.060 319 E HN 0.745 nan 8.360 nan 0.000 0.402 320 I N 2.276 122.885 120.570 0.065 0.000 3.436 320 I HA 0.454 4.624 4.170 0.000 0.000 0.300 320 I C -0.189 175.950 176.117 0.036 0.000 1.131 320 I CA -1.103 60.227 61.300 0.051 0.000 1.001 320 I CB 1.931 39.964 38.000 0.056 0.000 1.305 320 I HN 0.481 nan 8.210 nan 0.000 0.494 321 V N -1.939 117.991 119.914 0.028 0.000 3.076 321 V HA 0.975 5.095 4.120 0.000 0.000 0.311 321 V C 0.193 176.295 176.094 0.014 0.000 1.346 321 V CA 0.148 62.460 62.300 0.019 0.000 1.056 321 V CB 0.627 32.462 31.823 0.020 0.000 1.093 321 V HN 1.099 nan 8.190 nan 0.000 0.468 322 G N 0.572 109.377 108.800 0.009 0.000 4.257 322 G HA2 -0.112 3.848 3.960 0.000 0.000 0.270 322 G HA3 -0.112 3.848 3.960 0.000 0.000 0.270 322 G C 0.819 175.719 174.900 0.001 0.000 1.717 322 G CA 1.333 46.436 45.100 0.006 0.000 1.170 322 G HN 2.306 nan 8.290 nan 0.000 0.642 323 T N -3.009 111.547 114.554 0.002 0.000 3.764 323 T HA 0.133 4.483 4.350 0.000 0.000 0.300 323 T C 2.022 176.722 174.700 0.000 0.000 0.943 323 T CA 1.251 63.350 62.100 -0.002 0.000 1.151 323 T CB -0.406 68.461 68.868 -0.002 0.000 1.116 323 T HN 1.024 nan 8.240 nan 0.000 0.483 324 Q N 2.266 122.069 119.800 0.005 0.000 2.170 324 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 324 Q C 1.595 177.605 176.000 0.018 0.000 0.976 324 Q CA 1.189 56.998 55.803 0.010 0.000 0.858 324 Q CB -1.041 27.704 28.738 0.011 0.000 0.907 324 Q HN 0.620 nan 8.270 nan 0.000 0.433 325 G N 1.480 110.291 108.800 0.019 0.000 2.732 325 G HA2 0.239 4.199 3.960 0.000 0.000 0.244 325 G HA3 0.239 4.199 3.960 0.000 0.000 0.244 325 G C -0.767 174.146 174.900 0.023 0.000 1.226 325 G CA -0.356 44.762 45.100 0.030 0.000 0.860 325 G HN 0.346 nan 8.290 nan 0.000 0.583 326 K N 0.766 121.187 120.400 0.035 0.000 2.318 326 K HA 0.637 4.958 4.320 0.000 0.000 0.249 326 K C -2.661 173.939 176.600 0.001 0.000 0.942 326 K CA -2.062 54.231 56.287 0.010 0.000 0.808 326 K CB 2.209 34.718 32.500 0.016 0.000 1.189 326 K HN 0.298 nan 8.250 nan 0.000 0.428 327 P HA 0.039 nan 4.420 nan 0.000 0.274 327 P C -0.675 176.602 177.300 -0.037 0.000 1.260 327 P CA -0.478 62.595 63.100 -0.045 0.000 0.793 327 P CB 0.503 32.149 31.700 -0.091 0.000 1.048 328 A N 0.882 123.667 122.820 -0.058 0.000 2.354 328 A HA 0.535 4.855 4.320 0.000 0.000 0.269 328 A C 0.151 177.706 177.584 -0.048 0.000 1.109 328 A CA -0.416 51.615 52.037 -0.010 0.000 0.800 328 A CB -0.537 18.453 19.000 -0.017 0.000 1.045 328 A HN 0.448 nan 8.150 nan 0.000 0.489 329 I N 1.543 122.205 120.570 0.153 0.000 2.478 329 I HA 0.497 4.667 4.170 0.000 0.000 0.287 329 I C 0.306 176.569 176.117 0.243 0.000 1.042 329 I CA -0.321 61.075 61.300 0.160 0.000 1.067 329 I CB 2.027 40.028 38.000 0.002 0.000 1.233 329 I HN 0.697 nan 8.210 nan 0.000 0.431 330 A N 3.608 126.594 122.820 0.277 0.000 2.306 330 A HA 0.383 4.703 4.320 0.000 0.000 0.314 330 A C 0.389 177.997 177.584 0.040 0.000 1.164 330 A CA -0.254 51.783 52.037 0.001 0.000 0.822 330 A CB 0.400 19.324 19.000 -0.126 0.000 1.130 330 A HN 0.919 nan 8.150 nan 0.000 0.496 331 H N 1.058 120.124 119.070 -0.006 0.000 2.448 331 H HA 0.045 4.601 4.556 0.000 0.000 0.292 331 H C 1.237 176.557 175.328 -0.015 0.000 1.035 331 H CA 1.501 57.549 56.048 0.001 0.000 1.349 331 H CB 0.022 29.809 29.762 0.042 0.000 1.425 331 H HN 0.821 nan 8.280 nan 0.000 0.539 332 R N -0.975 119.594 120.500 0.116 0.000 3.995 332 R HA -0.225 4.115 4.340 0.000 0.000 0.445 332 R C -0.430 175.964 176.300 0.156 0.000 0.997 332 R CA 1.542 57.684 56.100 0.069 0.000 1.513 332 R CB -1.587 28.659 30.300 -0.090 0.000 2.145 332 R HN 0.494 nan 8.270 nan 0.000 0.533 333 D N 0.220 120.824 120.400 0.340 0.000 3.078 333 D HA 0.216 4.856 4.640 0.000 0.000 0.363 333 D C -0.485 176.006 176.300 0.318 0.000 1.391 333 D CA -0.221 53.942 54.000 0.270 0.000 0.754 333 D CB 0.244 41.116 40.800 0.121 0.000 1.238 333 D HN 0.117 nan 8.370 nan 0.000 0.500 334 L N 1.462 122.796 121.223 0.185 0.000 2.455 334 L HA 0.278 4.618 4.340 0.000 0.000 0.272 334 L C -0.118 176.650 176.870 -0.171 0.000 1.174 334 L CA 0.559 55.280 54.840 -0.198 0.000 0.869 334 L CB 0.400 42.373 42.059 -0.143 0.000 1.130 334 L HN 0.147 nan 8.230 nan 0.000 0.474 335 K N 1.293 121.532 120.400 -0.268 0.000 2.610 335 K HA 0.107 4.428 4.320 0.000 0.000 0.278 335 K C 0.602 177.072 176.600 -0.218 0.000 0.964 335 K CA -0.012 55.964 56.287 -0.519 0.000 0.859 335 K CB 1.461 33.464 32.500 -0.829 0.000 1.434 335 K HN 0.518 nan 8.250 nan 0.000 0.410 336 S N 1.745 117.409 115.700 -0.061 0.000 2.400 336 S HA -0.162 4.308 4.470 0.000 0.000 0.232 336 S C 1.124 175.762 174.600 0.063 0.000 1.025 336 S CA 1.166 59.440 58.200 0.124 0.000 0.993 336 S CB -0.239 63.173 63.200 0.353 0.000 0.808 336 S HN 0.656 nan 8.310 nan 0.000 0.478 337 K N 1.215 121.579 120.400 -0.061 0.000 2.442 337 K HA 0.112 4.432 4.320 0.000 0.000 0.198 337 K C 0.399 176.955 176.600 -0.074 0.000 1.042 337 K CA 0.674 56.894 56.287 -0.112 0.000 0.958 337 K CB -0.207 32.116 32.500 -0.294 0.000 0.766 337 K HN 0.390 nan 8.250 nan 0.000 0.474 338 N N 0.715 119.373 118.700 -0.068 0.000 2.321 338 N HA 0.112 4.852 4.740 0.000 0.000 0.242 338 N C -0.664 174.838 175.510 -0.013 0.000 1.141 338 N CA 0.258 53.297 53.050 -0.017 0.000 0.864 338 N CB 0.658 39.164 38.487 0.032 0.000 1.100 338 N HN 0.019 nan 8.380 nan 0.000 0.510 339 I N 1.078 121.639 120.570 -0.015 0.000 2.608 339 I HA 0.435 4.605 4.170 0.000 0.000 0.295 339 I C -0.094 176.001 176.117 -0.036 0.000 1.049 339 I CA -0.656 60.633 61.300 -0.019 0.000 1.063 339 I CB 2.085 40.087 38.000 0.003 0.000 1.248 339 I HN -0.215 nan 8.210 nan 0.000 0.424 340 L N 4.905 126.070 121.223 -0.096 0.000 2.362 340 L HA 0.616 4.956 4.340 0.000 0.000 0.271 340 L C -0.390 176.341 176.870 -0.231 0.000 1.002 340 L CA -0.980 53.755 54.840 -0.174 0.000 0.818 340 L CB 2.507 44.385 42.059 -0.303 0.000 1.298 340 L HN 0.276 nan 8.230 nan 0.000 0.420 341 V N 3.625 123.405 119.914 -0.223 0.000 2.334 341 V HA 0.365 4.485 4.120 0.000 0.000 0.281 341 V C 0.011 176.020 176.094 -0.143 0.000 1.016 341 V CA -0.555 61.574 62.300 -0.285 0.000 0.832 341 V CB 1.265 32.729 31.823 -0.598 0.000 0.999 341 V HN 0.683 nan 8.190 nan 0.000 0.439 342 K N 4.385 124.729 120.400 -0.094 0.000 2.187 342 K HA 0.263 4.583 4.320 0.000 0.000 0.247 342 K C 0.928 177.601 176.600 0.122 0.000 1.019 342 K CA -0.263 56.084 56.287 0.101 0.000 0.893 342 K CB 0.742 33.292 32.500 0.082 0.000 1.025 342 K HN 0.591 nan 8.250 nan 0.000 0.500 343 K N 1.066 121.542 120.400 0.127 0.000 2.211 343 K HA -0.109 4.211 4.320 0.000 0.000 0.203 343 K C 1.135 177.777 176.600 0.070 0.000 1.050 343 K CA 1.083 57.457 56.287 0.145 0.000 0.945 343 K CB -0.122 32.401 32.500 0.039 0.000 0.732 343 K HN 0.540 nan 8.250 nan 0.000 0.451 344 N N 0.768 119.484 118.700 0.026 0.000 2.535 344 N HA -0.049 4.691 4.740 0.000 0.000 0.203 344 N C 0.592 176.080 175.510 -0.038 0.000 1.301 344 N CA 1.004 54.053 53.050 -0.002 0.000 0.859 344 N CB -0.216 38.271 38.487 -0.001 0.000 1.055 344 N HN 0.208 nan 8.380 nan 0.000 0.457 345 G N -0.235 108.517 108.800 -0.079 0.000 2.273 345 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 345 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 345 G C 0.079 174.902 174.900 -0.129 0.000 1.047 345 G CA 0.935 45.950 45.100 -0.142 0.000 0.869 345 G HN 0.850 nan 8.290 nan 0.000 0.502 346 T N -3.683 110.798 114.554 -0.121 0.000 2.858 346 T HA 0.789 5.139 4.350 0.000 0.000 0.285 346 T C 0.162 174.792 174.700 -0.118 0.000 1.052 346 T CA -0.294 61.751 62.100 -0.092 0.000 1.009 346 T CB 2.662 71.502 68.868 -0.047 0.000 1.241 346 T HN 0.718 nan 8.240 nan 0.000 0.542 347 C N 0.513 119.766 119.300 -0.079 0.000 3.108 347 C HA 0.956 5.416 4.460 0.000 0.000 0.321 347 C C -0.203 174.754 174.990 -0.055 0.000 1.357 347 C CA -0.788 58.174 59.018 -0.093 0.000 1.562 347 C CB 1.035 28.740 27.740 -0.058 0.000 2.003 347 C HN 1.366 nan 8.230 nan 0.000 0.460 348 C N -0.035 119.218 119.300 -0.079 0.000 2.782 348 C HA 0.725 5.185 4.460 0.000 0.000 0.328 348 C C -0.758 174.230 174.990 -0.003 0.000 1.145 348 C CA -0.799 58.210 59.018 -0.015 0.000 1.358 348 C CB -0.878 26.843 27.740 -0.032 0.000 1.841 348 C HN 0.840 nan 8.230 nan 0.000 0.477 349 I N 2.884 123.482 120.570 0.046 0.000 2.634 349 I HA 0.523 4.693 4.170 0.000 0.000 0.284 349 I C 0.837 177.026 176.117 0.120 0.000 1.124 349 I CA 0.655 61.981 61.300 0.043 0.000 1.417 349 I CB 0.815 38.834 38.000 0.031 0.000 1.396 349 I HN 1.039 nan 8.210 nan 0.000 0.571 350 A N 4.204 127.108 122.820 0.140 0.000 2.532 350 A HA 0.580 4.900 4.320 0.000 0.000 0.290 350 A C -0.635 177.106 177.584 0.262 0.000 1.143 350 A CA -0.421 51.740 52.037 0.206 0.000 0.728 350 A CB 1.429 20.512 19.000 0.140 0.000 1.317 350 A HN 0.814 nan 8.150 nan 0.000 0.414 351 D N -0.269 120.276 120.400 0.242 0.000 4.161 351 D HA -0.115 4.525 4.640 0.000 0.000 0.246 351 D C -0.769 175.560 176.300 0.048 0.000 1.064 351 D CA 0.577 54.688 54.000 0.184 0.000 1.187 351 D CB -0.889 39.993 40.800 0.136 0.000 0.871 351 D HN 0.510 nan 8.370 nan 0.000 0.413 352 L N 2.496 123.718 121.223 -0.001 0.000 2.984 352 L HA 0.311 4.651 4.340 0.000 0.000 0.246 352 L C 2.306 179.095 176.870 -0.135 0.000 1.268 352 L CA 0.084 54.800 54.840 -0.205 0.000 1.054 352 L CB 0.338 42.210 42.059 -0.312 0.000 1.393 352 L HN 0.410 nan 8.230 nan 0.000 0.532 353 G N 0.917 109.722 108.800 0.009 0.000 2.480 353 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 353 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 353 G C 1.315 176.231 174.900 0.027 0.000 1.200 353 G CA 0.587 45.753 45.100 0.109 0.000 0.782 353 G HN 0.367 nan 8.290 nan 0.000 0.554 354 L N 1.114 122.344 121.223 0.011 0.000 2.554 354 L HA 0.343 4.683 4.340 0.000 0.000 0.226 354 L C 1.824 178.613 176.870 -0.136 0.000 1.137 354 L CA -0.216 54.605 54.840 -0.031 0.000 0.863 354 L CB -0.576 41.493 42.059 0.017 0.000 0.985 354 L HN 0.217 nan 8.230 nan 0.000 0.451 355 A N 0.991 123.690 122.820 -0.201 0.000 2.586 355 A HA 0.221 4.541 4.320 0.000 0.000 0.231 355 A C -0.135 177.354 177.584 -0.157 0.000 1.055 355 A CA 0.349 52.264 52.037 -0.204 0.000 0.756 355 A CB 0.320 19.185 19.000 -0.225 0.000 0.988 355 A HN 0.076 nan 8.150 nan 0.000 0.509 356 V N 3.605 123.442 119.914 -0.128 0.000 2.656 356 V HA 0.688 4.808 4.120 0.000 0.000 0.307 356 V C -0.062 176.019 176.094 -0.023 0.000 1.051 356 V CA -0.908 61.333 62.300 -0.098 0.000 0.893 356 V CB 1.650 33.359 31.823 -0.190 0.000 0.999 356 V HN 1.040 nan 8.190 nan 0.000 0.426 357 R N 3.861 124.300 120.500 -0.102 0.000 2.573 357 R HA 0.555 4.895 4.340 0.000 0.000 0.272 357 R C -0.982 175.129 176.300 -0.314 0.000 1.009 357 R CA -0.742 55.243 56.100 -0.192 0.000 1.059 357 R CB 1.024 31.225 30.300 -0.165 0.000 1.112 357 R HN 0.885 nan 8.270 nan 0.000 0.517 358 H N 1.253 119.958 119.070 -0.609 0.000 3.172 358 H HA 0.112 4.668 4.556 0.000 0.000 0.322 358 H C -1.657 173.454 175.328 -0.363 0.000 1.003 358 H CA -0.759 54.915 56.048 -0.623 0.000 1.466 358 H CB 1.239 30.211 29.762 -1.317 0.000 1.673 358 H HN 0.575 nan 8.280 nan 0.000 0.512 359 D N 3.202 123.302 120.400 -0.499 0.000 2.325 359 D HA 0.061 4.701 4.640 0.000 0.000 0.251 359 D C 1.265 177.394 176.300 -0.285 0.000 1.196 359 D CA 0.374 54.208 54.000 -0.277 0.000 0.866 359 D CB 1.336 42.013 40.800 -0.206 0.000 1.101 359 D HN 0.565 nan 8.370 nan 0.000 0.476 360 S N 3.578 119.281 115.700 0.006 0.000 2.363 360 S HA -0.233 4.237 4.470 0.000 0.000 0.218 360 S C 1.743 176.369 174.600 0.043 0.000 1.035 360 S CA 0.712 58.993 58.200 0.135 0.000 1.043 360 S CB -0.743 62.524 63.200 0.112 0.000 0.986 360 S HN 0.560 nan 8.310 nan 0.000 0.423 361 A N 0.849 123.674 122.820 0.008 0.000 2.626 361 A HA 0.467 4.787 4.320 0.000 0.000 0.238 361 A C 0.946 178.512 177.584 -0.029 0.000 1.641 361 A CA 0.592 52.628 52.037 -0.002 0.000 1.449 361 A CB -1.145 17.854 19.000 -0.003 0.000 0.888 361 A HN 0.649 nan 8.150 nan 0.000 0.628 362 T N -1.892 112.632 114.554 -0.051 0.000 3.408 362 T HA 0.023 4.373 4.350 0.000 0.000 0.274 362 T C -0.119 174.525 174.700 -0.093 0.000 0.839 362 T CA 0.199 62.256 62.100 -0.071 0.000 0.881 362 T CB -0.213 68.597 68.868 -0.096 0.000 1.210 362 T HN 0.477 nan 8.240 nan 0.000 0.644 363 D N 2.817 123.119 120.400 -0.163 0.000 2.746 363 D HA -0.119 4.521 4.640 0.000 0.000 0.241 363 D C 0.075 176.247 176.300 -0.215 0.000 1.140 363 D CA 1.423 55.311 54.000 -0.187 0.000 0.707 363 D CB -0.995 39.820 40.800 0.025 0.000 1.034 363 D HN 0.666 nan 8.370 nan 0.000 0.423 364 T N -1.638 112.704 114.554 -0.353 0.000 2.807 364 T HA 0.895 5.245 4.350 0.000 0.000 0.277 364 T C 0.764 175.321 174.700 -0.239 0.000 1.006 364 T CA -0.932 61.042 62.100 -0.210 0.000 1.006 364 T CB 2.070 70.847 68.868 -0.150 0.000 1.274 364 T HN 0.187 nan 8.240 nan 0.000 0.569 365 I N -0.383 120.120 120.570 -0.111 0.000 3.004 365 I HA 0.310 4.480 4.170 0.000 0.000 0.305 365 I C -0.177 175.910 176.117 -0.049 0.000 1.312 365 I CA -0.882 60.379 61.300 -0.065 0.000 0.992 365 I CB 2.713 40.750 38.000 0.062 0.000 1.282 365 I HN 0.608 nan 8.210 nan 0.000 0.449 366 D N 1.889 122.258 120.400 -0.053 0.000 2.306 366 D HA 0.179 4.819 4.640 0.000 0.000 0.239 366 D C 0.762 177.053 176.300 -0.016 0.000 1.105 366 D CA 1.041 55.015 54.000 -0.043 0.000 0.950 366 D CB 0.236 40.997 40.800 -0.066 0.000 1.036 366 D HN 0.132 nan 8.370 nan 0.000 0.428 367 I N 2.397 122.951 120.570 -0.027 0.000 2.948 367 I HA -0.098 4.072 4.170 0.000 0.000 0.284 367 I C 1.267 177.405 176.117 0.035 0.000 1.181 367 I CA 0.242 61.536 61.300 -0.010 0.000 1.372 367 I CB -0.083 37.885 38.000 -0.052 0.000 1.443 367 I HN 0.033 nan 8.210 nan 0.000 0.554 368 A N 10.585 133.434 122.820 0.048 0.000 1.878 368 A HA 0.088 4.408 4.320 0.000 0.000 0.213 368 A C -1.071 176.583 177.584 0.118 0.000 1.192 368 A CA 0.448 52.528 52.037 0.072 0.000 0.619 368 A CB -1.189 17.842 19.000 0.051 0.000 0.837 368 A HN 0.606 nan 8.150 nan 0.000 0.446 369 P HA 0.015 nan 4.420 nan 0.000 0.259 369 P C -1.209 176.358 177.300 0.445 0.000 1.635 369 P CA 0.080 63.358 63.100 0.295 0.000 1.199 369 P CB -1.225 30.549 31.700 0.124 0.000 1.850 370 N N 3.033 121.874 118.700 0.235 0.000 2.434 370 N HA 0.072 4.812 4.740 0.000 0.000 0.273 370 N C -0.236 175.235 175.510 -0.065 0.000 1.210 370 N CA -0.216 52.922 53.050 0.148 0.000 0.992 370 N CB -0.116 38.443 38.487 0.121 0.000 1.355 370 N HN 0.519 nan 8.380 nan 0.000 0.495 371 H N 0.028 119.153 119.070 0.091 0.000 2.834 371 H HA 0.344 4.900 4.556 0.000 0.000 0.369 371 H C -0.214 175.167 175.328 0.088 0.000 1.174 371 H CA -0.830 55.264 56.048 0.076 0.000 1.165 371 H CB 1.080 30.875 29.762 0.056 0.000 1.820 371 H HN 0.194 nan 8.280 nan 0.000 0.558 372 R N 1.733 122.345 120.500 0.186 0.000 2.357 372 R HA 0.237 4.577 4.340 0.000 0.000 0.330 372 R C -0.071 176.312 176.300 0.139 0.000 1.102 372 R CA -0.161 56.023 56.100 0.140 0.000 0.974 372 R CB -0.310 30.049 30.300 0.098 0.000 1.002 372 R HN 0.393 nan 8.270 nan 0.000 0.463 373 V N 0.190 120.186 119.914 0.137 0.000 3.485 373 V HA 0.909 5.029 4.120 0.000 0.000 0.293 373 V C 0.716 176.882 176.094 0.119 0.000 1.253 373 V CA -0.156 62.222 62.300 0.130 0.000 0.991 373 V CB 0.854 32.755 31.823 0.131 0.000 1.252 373 V HN 0.861 nan 8.190 nan 0.000 0.473 374 G N -0.217 108.653 108.800 0.116 0.000 2.760 374 G HA2 -0.022 3.939 3.960 0.000 0.000 0.246 374 G HA3 -0.022 3.939 3.960 0.000 0.000 0.246 374 G C -0.315 174.641 174.900 0.092 0.000 1.359 374 G CA -0.280 44.880 45.100 0.101 0.000 0.861 374 G HN 1.458 nan 8.290 nan 0.000 0.541 375 T N 1.322 115.934 114.554 0.097 0.000 2.806 375 T HA 0.457 4.807 4.350 0.000 0.000 0.290 375 T C 1.694 176.509 174.700 0.192 0.000 0.966 375 T CA 0.148 62.317 62.100 0.115 0.000 1.060 375 T CB 1.755 70.666 68.868 0.072 0.000 0.927 375 T HN 0.682 nan 8.240 nan 0.000 0.485 376 K N 2.511 123.008 120.400 0.161 0.000 1.977 376 K HA -0.152 4.168 4.320 0.000 0.000 0.218 376 K C 2.270 178.990 176.600 0.199 0.000 1.051 376 K CA 1.351 57.729 56.287 0.152 0.000 0.953 376 K CB -0.150 32.416 32.500 0.109 0.000 0.727 376 K HN 0.413 nan 8.250 nan 0.000 0.445 377 R N -0.170 120.460 120.500 0.217 0.000 2.294 377 R HA -0.188 4.152 4.340 0.000 0.000 0.250 377 R C 0.990 177.313 176.300 0.038 0.000 1.181 377 R CA 1.489 57.678 56.100 0.149 0.000 1.016 377 R CB -0.179 30.190 30.300 0.115 0.000 0.869 377 R HN 0.353 nan 8.270 nan 0.000 0.476 378 Y N -1.229 119.163 120.300 0.153 0.000 2.660 378 Y HA 0.270 4.820 4.550 0.000 0.000 0.254 378 Y C 0.364 176.403 175.900 0.232 0.000 1.176 378 Y CA -0.460 57.764 58.100 0.207 0.000 1.195 378 Y CB 0.345 38.900 38.460 0.157 0.000 1.190 378 Y HN -0.123 nan 8.280 nan 0.000 0.535 379 M N 0.987 120.735 119.600 0.247 0.000 2.245 379 M HA 0.314 4.794 4.480 0.000 0.000 0.344 379 M C 0.607 176.791 176.300 -0.194 0.000 1.170 379 M CA -0.111 55.236 55.300 0.079 0.000 1.135 379 M CB 0.624 33.255 32.600 0.052 0.000 1.574 379 M HN 0.251 nan 8.290 nan 0.000 0.452 380 A N 4.875 127.494 122.820 -0.333 0.000 2.351 380 A HA 0.394 4.714 4.320 0.000 0.000 0.257 380 A C -1.768 175.542 177.584 -0.456 0.000 1.087 380 A CA -1.400 50.178 52.037 -0.764 0.000 0.798 380 A CB -0.112 18.657 19.000 -0.385 0.000 1.033 380 A HN 0.566 nan 8.150 nan 0.000 0.488 381 P HA -0.235 nan 4.420 nan 0.000 0.214 381 P C 0.789 178.013 177.300 -0.126 0.000 1.169 381 P CA 2.070 65.053 63.100 -0.194 0.000 0.908 381 P CB 0.031 31.671 31.700 -0.100 0.000 0.791 382 E N -0.899 119.235 120.200 -0.109 0.000 2.273 382 E HA -0.127 4.223 4.350 0.000 0.000 0.198 382 E C 1.804 178.362 176.600 -0.070 0.000 1.002 382 E CA 0.933 57.286 56.400 -0.078 0.000 0.828 382 E CB -1.305 28.348 29.700 -0.078 0.000 0.747 382 E HN 0.150 nan 8.360 nan 0.000 0.491 383 V N 0.379 120.247 119.914 -0.077 0.000 2.599 383 V HA -0.074 4.046 4.120 0.000 0.000 0.245 383 V C 2.093 178.170 176.094 -0.029 0.000 1.046 383 V CA 0.782 63.062 62.300 -0.034 0.000 1.065 383 V CB -0.343 31.474 31.823 -0.008 0.000 0.703 383 V HN 0.222 nan 8.190 nan 0.000 0.464 384 L N 1.260 122.450 121.223 -0.055 0.000 2.042 384 L HA -0.232 4.108 4.340 0.000 0.000 0.210 384 L C 2.211 179.062 176.870 -0.032 0.000 1.076 384 L CA 2.367 57.182 54.840 -0.042 0.000 0.749 384 L CB -0.592 41.428 42.059 -0.066 0.000 0.893 384 L HN 0.614 nan 8.230 nan 0.000 0.432 385 D N -3.306 117.071 120.400 -0.039 0.000 2.355 385 D HA -0.098 4.542 4.640 0.000 0.000 0.206 385 D C 0.530 176.815 176.300 -0.026 0.000 1.010 385 D CA 0.127 54.108 54.000 -0.032 0.000 0.875 385 D CB 0.078 40.856 40.800 -0.036 0.000 0.966 385 D HN 0.123 nan 8.370 nan 0.000 0.512 386 D N -0.260 120.123 120.400 -0.028 0.000 2.832 386 D HA -0.143 4.497 4.640 0.000 0.000 0.235 386 D C -0.116 176.163 176.300 -0.035 0.000 1.081 386 D CA 0.890 54.874 54.000 -0.027 0.000 0.744 386 D CB -1.511 39.278 40.800 -0.018 0.000 1.086 386 D HN 0.353 nan 8.370 nan 0.000 0.438 387 S N -0.407 115.268 115.700 -0.041 0.000 2.601 387 S HA 0.296 4.766 4.470 0.000 0.000 0.244 387 S C 0.752 175.318 174.600 -0.055 0.000 1.001 387 S CA -0.604 57.571 58.200 -0.042 0.000 0.984 387 S CB 0.348 63.526 63.200 -0.036 0.000 0.842 387 S HN 0.455 nan 8.310 nan 0.000 0.474 388 I N 2.548 123.076 120.570 -0.070 0.000 2.352 388 I HA 0.232 4.402 4.170 0.000 0.000 0.290 388 I C 0.244 176.282 176.117 -0.132 0.000 1.036 388 I CA -0.597 60.637 61.300 -0.110 0.000 1.336 388 I CB 0.683 38.604 38.000 -0.132 0.000 1.407 388 I HN 0.271 nan 8.210 nan 0.000 0.497 389 N N 7.849 126.468 118.700 -0.135 0.000 2.416 389 N HA -0.031 4.709 4.740 0.000 0.000 0.291 389 N C 0.980 176.375 175.510 -0.192 0.000 1.257 389 N CA -0.344 52.637 53.050 -0.115 0.000 1.043 389 N CB 0.437 38.884 38.487 -0.065 0.000 1.441 389 N HN 0.697 nan 8.380 nan 0.000 0.490 390 M N 1.738 121.245 119.600 -0.156 0.000 2.706 390 M HA -0.149 4.331 4.480 0.000 0.000 0.251 390 M C 1.796 178.084 176.300 -0.020 0.000 1.070 390 M CA 1.093 56.306 55.300 -0.145 0.000 1.073 390 M CB -0.489 32.109 32.600 -0.004 0.000 1.449 390 M HN 0.562 nan 8.290 nan 0.000 0.531 391 K N -0.057 120.339 120.400 -0.007 0.000 2.017 391 K HA -0.050 4.270 4.320 0.000 0.000 0.207 391 K C 0.565 177.262 176.600 0.163 0.000 1.035 391 K CA 0.495 56.824 56.287 0.069 0.000 0.947 391 K CB -0.041 32.470 32.500 0.019 0.000 0.749 391 K HN 0.241 nan 8.250 nan 0.000 0.443 392 H N 0.679 119.756 119.070 0.012 0.000 3.082 392 H HA -0.056 4.500 4.556 0.000 0.000 0.275 392 H C 0.686 176.039 175.328 0.042 0.000 1.032 392 H CA -0.505 55.572 56.048 0.048 0.000 1.477 392 H CB 0.376 30.135 29.762 -0.005 0.000 1.520 392 H HN 0.279 nan 8.280 nan 0.000 0.521 393 F N 3.882 123.924 119.950 0.153 0.000 2.111 393 F HA -0.324 4.203 4.527 0.000 0.000 0.300 393 F C 1.950 177.716 175.800 -0.056 0.000 1.088 393 F CA 1.761 59.825 58.000 0.108 0.000 1.243 393 F CB 0.029 39.046 39.000 0.028 0.000 0.996 393 F HN 0.634 nan 8.300 nan 0.000 0.483 394 E N 0.047 120.050 120.200 -0.328 0.000 2.284 394 E HA -0.200 4.150 4.350 0.000 0.000 0.200 394 E C 2.364 178.751 176.600 -0.355 0.000 1.008 394 E CA 1.277 57.433 56.400 -0.407 0.000 0.829 394 E CB -0.572 28.904 29.700 -0.374 0.000 0.744 394 E HN 0.451 nan 8.360 nan 0.000 0.491 395 S N 0.200 115.693 115.700 -0.345 0.000 2.368 395 S HA -0.080 4.390 4.470 0.000 0.000 0.225 395 S C 1.713 176.100 174.600 -0.355 0.000 1.030 395 S CA 0.816 58.809 58.200 -0.346 0.000 0.999 395 S CB -0.341 62.598 63.200 -0.436 0.000 0.844 395 S HN 0.288 nan 8.310 nan 0.000 0.459 396 F N 1.810 121.582 119.950 -0.296 0.000 2.293 396 F HA -0.035 4.492 4.527 0.000 0.000 0.300 396 F C 2.322 177.910 175.800 -0.354 0.000 1.086 396 F CA 0.638 58.459 58.000 -0.297 0.000 1.375 396 F CB -0.179 38.623 39.000 -0.330 0.000 1.045 396 F HN 0.097 nan 8.300 nan 0.000 0.516 397 K N 0.483 120.666 120.400 -0.361 0.000 2.002 397 K HA -0.154 4.166 4.320 0.000 0.000 0.209 397 K C 2.070 178.667 176.600 -0.006 0.000 1.048 397 K CA 1.424 57.524 56.287 -0.311 0.000 0.930 397 K CB -0.307 32.014 32.500 -0.298 0.000 0.714 397 K HN 0.189 nan 8.250 nan 0.000 0.438 398 R N 0.617 121.093 120.500 -0.040 0.000 2.117 398 R HA -0.164 4.176 4.340 0.000 0.000 0.243 398 R C 2.363 178.714 176.300 0.085 0.000 1.143 398 R CA 1.456 57.571 56.100 0.024 0.000 0.968 398 R CB -0.501 29.792 30.300 -0.012 0.000 0.863 398 R HN 0.236 nan 8.270 nan 0.000 0.444 399 A N 1.161 124.017 122.820 0.060 0.000 1.972 399 A HA -0.188 4.132 4.320 0.000 0.000 0.219 399 A C 1.479 179.176 177.584 0.189 0.000 1.169 399 A CA 1.704 53.804 52.037 0.106 0.000 0.635 399 A CB -0.243 18.827 19.000 0.117 0.000 0.810 399 A HN 0.168 nan 8.150 nan 0.000 0.446 400 D N 0.124 120.626 120.400 0.169 0.000 2.091 400 D HA -0.089 4.551 4.640 0.000 0.000 0.199 400 D C 1.994 178.391 176.300 0.162 0.000 0.980 400 D CA 0.930 55.044 54.000 0.190 0.000 0.831 400 D CB -0.325 40.624 40.800 0.248 0.000 0.987 400 D HN 0.289 nan 8.370 nan 0.000 0.460 401 I N 0.906 121.558 120.570 0.137 0.000 2.229 401 I HA -0.311 3.859 4.170 0.000 0.000 0.250 401 I C 2.382 178.541 176.117 0.069 0.000 1.096 401 I CA 1.228 62.553 61.300 0.040 0.000 1.358 401 I CB -1.286 36.732 38.000 0.030 0.000 1.047 401 I HN 0.120 nan 8.210 nan 0.000 0.422 402 Y N 2.072 122.413 120.300 0.068 0.000 2.133 402 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 402 Y C 2.628 178.642 175.900 0.190 0.000 1.134 402 Y CA 1.883 60.085 58.100 0.170 0.000 1.133 402 Y CB -0.480 38.077 38.460 0.163 0.000 0.987 402 Y HN 0.083 nan 8.280 nan 0.000 0.502 403 A N 0.743 123.818 122.820 0.425 0.000 1.972 403 A HA -0.235 4.085 4.320 0.000 0.000 0.219 403 A C 2.472 180.151 177.584 0.158 0.000 1.169 403 A CA 1.867 54.111 52.037 0.346 0.000 0.635 403 A CB -0.973 18.246 19.000 0.365 0.000 0.810 403 A HN 0.711 nan 8.150 nan 0.000 0.446 404 M N -0.268 119.341 119.600 0.014 0.000 2.117 404 M HA -0.106 4.374 4.480 0.000 0.000 0.262 404 M C 2.085 178.219 176.300 -0.277 0.000 1.065 404 M CA 1.848 57.030 55.300 -0.196 0.000 1.114 404 M CB -0.490 31.871 32.600 -0.398 0.000 1.361 404 M HN 0.419 nan 8.290 nan 0.000 0.408 405 G N 1.088 109.786 108.800 -0.170 0.000 2.491 405 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 405 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 405 G C 1.287 176.420 174.900 0.388 0.000 1.180 405 G CA 0.905 46.052 45.100 0.078 0.000 0.774 405 G HN 0.403 nan 8.290 nan 0.000 0.562 406 L N 0.638 121.991 121.223 0.215 0.000 2.189 406 L HA -0.097 4.243 4.340 0.000 0.000 0.214 406 L C 3.003 180.096 176.870 0.373 0.000 1.097 406 L CA 0.991 55.891 54.840 0.100 0.000 0.764 406 L CB -1.248 40.684 42.059 -0.211 0.000 0.900 406 L HN 0.157 nan 8.230 nan 0.000 0.436 407 V N -0.939 119.188 119.914 0.354 0.000 2.249 407 V HA -0.206 3.914 4.120 0.000 0.000 0.239 407 V C 2.309 178.696 176.094 0.488 0.000 1.038 407 V CA 1.184 63.725 62.300 0.401 0.000 1.005 407 V CB -0.818 31.178 31.823 0.288 0.000 0.646 407 V HN 0.167 nan 8.190 nan 0.000 0.455 408 F N -1.026 119.047 119.950 0.205 0.000 2.135 408 F HA -0.368 4.159 4.527 0.000 0.000 0.300 408 F C 2.329 178.246 175.800 0.195 0.000 1.074 408 F CA 2.082 60.162 58.000 0.133 0.000 1.262 408 F CB -0.379 38.668 39.000 0.079 0.000 1.013 408 F HN 0.338 nan 8.300 nan 0.000 0.489 409 W N 1.805 123.341 121.300 0.394 0.000 2.332 409 W HA -0.218 4.442 4.660 0.000 0.000 0.321 409 W C 2.269 178.973 176.519 0.307 0.000 1.219 409 W CA 2.093 59.681 57.345 0.405 0.000 1.277 409 W CB -0.581 29.121 29.460 0.404 0.000 1.161 409 W HN 0.021 nan 8.180 nan 0.000 0.476 410 E N -0.120 120.268 120.200 0.312 0.000 2.267 410 E HA -0.222 4.128 4.350 0.000 0.000 0.197 410 E C 2.043 178.664 176.600 0.035 0.000 0.998 410 E CA 1.388 57.858 56.400 0.118 0.000 0.830 410 E CB -0.374 29.584 29.700 0.431 0.000 0.751 410 E HN 0.404 nan 8.360 nan 0.000 0.491 411 I N 1.290 121.892 120.570 0.053 0.000 2.086 411 I HA -0.235 3.935 4.170 0.000 0.000 0.233 411 I C 2.607 178.623 176.117 -0.169 0.000 1.060 411 I CA 0.959 62.236 61.300 -0.038 0.000 1.326 411 I CB -0.546 37.428 38.000 -0.043 0.000 1.067 411 I HN 0.088 nan 8.210 nan 0.000 0.398 412 A N 0.810 123.451 122.820 -0.299 0.000 2.032 412 A HA -0.274 4.046 4.320 0.000 0.000 0.221 412 A C 2.370 179.752 177.584 -0.337 0.000 1.165 412 A CA 1.963 53.669 52.037 -0.552 0.000 0.645 412 A CB -0.894 17.370 19.000 -1.227 0.000 0.807 412 A HN 0.474 nan 8.150 nan 0.000 0.453 413 R N -1.313 119.062 120.500 -0.208 0.000 2.285 413 R HA -0.070 4.270 4.340 0.000 0.000 0.213 413 R C 1.176 177.426 176.300 -0.083 0.000 1.068 413 R CA 0.940 56.965 56.100 -0.125 0.000 1.004 413 R CB -0.011 29.983 30.300 -0.510 0.000 0.873 413 R HN 0.289 nan 8.270 nan 0.000 0.467 414 R N -0.405 120.035 120.500 -0.101 0.000 2.373 414 R HA 0.091 4.431 4.340 0.000 0.000 0.221 414 R C 0.836 177.086 176.300 -0.083 0.000 0.893 414 R CA 0.042 56.102 56.100 -0.067 0.000 1.049 414 R CB -1.008 29.234 30.300 -0.095 0.000 1.119 414 R HN 0.168 nan 8.270 nan 0.000 0.535 415 C N 0.984 120.208 119.300 -0.127 0.000 2.801 415 C HA 0.413 4.873 4.460 0.000 0.000 0.376 415 C C 0.754 175.707 174.990 -0.061 0.000 1.323 415 C CA 0.342 59.276 59.018 -0.140 0.000 2.170 415 C CB 0.299 27.900 27.740 -0.231 0.000 2.650 415 C HN 0.464 nan 8.230 nan 0.000 0.736 416 S N 1.504 117.169 115.700 -0.058 0.000 2.562 416 S HA 0.675 5.145 4.470 0.000 0.000 0.274 416 S C -1.271 173.324 174.600 -0.009 0.000 1.160 416 S CA -0.514 57.689 58.200 0.005 0.000 0.933 416 S CB 0.784 63.988 63.200 0.007 0.000 1.100 416 S HN 0.615 nan 8.310 nan 0.000 0.468 417 I N 3.781 124.362 120.570 0.018 0.000 2.782 417 I HA 0.556 4.727 4.170 0.000 0.000 0.279 417 I C 0.432 176.565 176.117 0.026 0.000 1.247 417 I CA 0.266 61.572 61.300 0.008 0.000 1.062 417 I CB 1.096 39.099 38.000 0.005 0.000 1.421 417 I HN 0.977 nan 8.210 nan 0.000 0.558 418 G N 2.740 111.557 108.800 0.030 0.000 2.929 418 G HA2 0.196 4.156 3.960 0.000 0.000 0.335 418 G HA3 0.196 4.156 3.960 0.000 0.000 0.335 418 G C 0.882 175.821 174.900 0.065 0.000 1.054 418 G CA -0.082 45.039 45.100 0.036 0.000 1.067 418 G HN 1.264 nan 8.290 nan 0.000 0.472 419 G N 0.770 109.633 108.800 0.106 0.000 2.327 419 G HA2 -0.190 3.770 3.960 0.000 0.000 0.297 419 G HA3 -0.190 3.770 3.960 0.000 0.000 0.297 419 G C 0.920 175.892 174.900 0.119 0.000 0.994 419 G CA 1.351 46.555 45.100 0.173 0.000 0.735 419 G HN 2.423 nan 8.290 nan 0.000 0.518 420 I N -0.784 119.857 120.570 0.118 0.000 2.257 420 I HA 0.529 4.699 4.170 0.000 0.000 0.290 420 I C 0.172 176.343 176.117 0.090 0.000 1.137 420 I CA -1.019 60.304 61.300 0.039 0.000 1.255 420 I CB 0.097 38.126 38.000 0.048 0.000 1.485 420 I HN 0.283 nan 8.210 nan 0.000 0.534 421 H N 2.542 121.607 119.070 -0.008 0.000 2.877 421 H HA 0.568 5.124 4.556 0.000 0.000 0.347 421 H C -1.316 173.996 175.328 -0.028 0.000 1.042 421 H CA -0.928 55.106 56.048 -0.022 0.000 1.276 421 H CB 1.086 30.820 29.762 -0.047 0.000 1.681 421 H HN 0.418 nan 8.280 nan 0.000 0.521 422 E N 2.041 122.237 120.200 -0.007 0.000 2.349 422 E HA 0.128 4.479 4.350 0.000 0.000 0.265 422 E C -0.071 176.504 176.600 -0.043 0.000 1.064 422 E CA -0.464 55.897 56.400 -0.064 0.000 0.886 422 E CB 0.775 30.434 29.700 -0.068 0.000 1.036 422 E HN 0.462 nan 8.360 nan 0.000 0.413 423 D N 0.601 120.958 120.400 -0.072 0.000 2.362 423 D HA -0.092 4.548 4.640 0.000 0.000 0.238 423 D C -0.308 175.939 176.300 -0.088 0.000 1.212 423 D CA 0.182 54.153 54.000 -0.049 0.000 0.902 423 D CB 0.275 41.034 40.800 -0.069 0.000 1.180 423 D HN 0.349 nan 8.370 nan 0.000 0.445 424 Y N 1.037 121.238 120.300 -0.164 0.000 2.442 424 Y HA 0.096 4.646 4.550 0.000 0.000 0.330 424 Y C -0.363 175.415 175.900 -0.203 0.000 1.129 424 Y CA 0.294 58.276 58.100 -0.196 0.000 1.365 424 Y CB 0.427 38.760 38.460 -0.212 0.000 1.233 424 Y HN 0.057 nan 8.280 nan 0.000 0.529 425 Q N 6.285 125.449 119.800 -1.061 0.000 2.315 425 Q HA 0.348 4.689 4.340 0.000 0.000 0.273 425 Q C -1.153 174.485 176.000 -0.603 0.000 1.053 425 Q CA -0.827 54.451 55.803 -0.875 0.000 0.817 425 Q CB 2.577 30.661 28.738 -1.090 0.000 1.326 425 Q HN 0.837 nan 8.270 nan 0.000 0.423 426 L N 3.041 124.089 121.223 -0.291 0.000 2.439 426 L HA 0.262 4.602 4.340 0.000 0.000 0.269 426 L C -1.976 174.995 176.870 0.167 0.000 1.179 426 L CA -1.490 53.380 54.840 0.050 0.000 0.828 426 L CB 0.197 42.347 42.059 0.152 0.000 1.106 426 L HN 0.231 nan 8.230 nan 0.000 0.467 427 P HA -0.087 nan 4.420 nan 0.000 0.265 427 P C -0.908 176.123 177.300 -0.447 0.000 1.187 427 P CA 0.395 63.154 63.100 -0.568 0.000 0.766 427 P CB 0.027 31.154 31.700 -0.956 0.000 0.820 428 Y N -0.324 119.782 120.300 -0.323 0.000 3.477 428 Y HA -0.305 4.245 4.550 0.000 0.000 0.216 428 Y C 1.159 176.973 175.900 -0.144 0.000 1.296 428 Y CA -0.282 57.652 58.100 -0.277 0.000 1.535 428 Y CB -2.688 35.626 38.460 -0.242 0.000 1.482 428 Y HN 0.516 nan 8.280 nan 0.000 0.597 429 Y N -0.547 119.758 120.300 0.008 0.000 2.337 429 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 429 Y C 1.611 177.528 175.900 0.028 0.000 1.123 429 Y CA 1.274 59.391 58.100 0.028 0.000 1.201 429 Y CB -0.327 38.156 38.460 0.038 0.000 1.011 429 Y HN 0.269 nan 8.280 nan 0.000 0.545 430 D N 0.299 120.228 120.400 -0.785 0.000 2.305 430 D HA -0.040 4.600 4.640 0.000 0.000 0.206 430 D C 1.495 177.632 176.300 -0.273 0.000 0.974 430 D CA 0.868 54.526 54.000 -0.570 0.000 0.871 430 D CB -0.455 39.866 40.800 -0.798 0.000 0.947 430 D HN 0.490 nan 8.370 nan 0.000 0.516 431 L N -0.313 120.776 121.223 -0.223 0.000 2.286 431 L HA 0.283 4.623 4.340 0.000 0.000 0.203 431 L C 0.738 177.543 176.870 -0.108 0.000 1.068 431 L CA -0.028 54.714 54.840 -0.164 0.000 0.811 431 L CB 0.353 42.286 42.059 -0.210 0.000 0.989 431 L HN 0.032 nan 8.230 nan 0.000 0.467 432 V N -0.253 119.624 119.914 -0.061 0.000 2.864 432 V HA 0.473 4.593 4.120 0.000 0.000 0.314 432 V C -2.111 173.993 176.094 0.016 0.000 1.073 432 V CA -1.678 60.607 62.300 -0.025 0.000 0.956 432 V CB 2.453 34.267 31.823 -0.016 0.000 1.023 432 V HN -0.077 nan 8.190 nan 0.000 0.435 433 P HA 0.368 nan 4.420 nan 0.000 0.337 433 P C -0.800 176.533 177.300 0.054 0.000 1.340 433 P CA -0.325 62.796 63.100 0.036 0.000 0.764 433 P CB 0.342 32.056 31.700 0.024 0.000 1.718 434 S N 0.214 115.947 115.700 0.054 0.000 2.586 434 S HA 0.147 4.617 4.470 0.000 0.000 0.274 434 S C -0.392 174.241 174.600 0.054 0.000 1.281 434 S CA -0.203 58.035 58.200 0.063 0.000 1.035 434 S CB -0.375 62.861 63.200 0.059 0.000 0.962 434 S HN 0.439 nan 8.310 nan 0.000 0.512 435 D N 1.192 121.629 120.400 0.061 0.000 2.737 435 D HA -0.097 4.543 4.640 0.000 0.000 0.238 435 D C -2.576 173.754 176.300 0.050 0.000 1.157 435 D CA 0.229 54.262 54.000 0.055 0.000 0.694 435 D CB -0.918 39.909 40.800 0.044 0.000 1.021 435 D HN 0.279 nan 8.370 nan 0.000 0.420 436 P HA 0.005 nan 4.420 nan 0.000 0.257 436 P C 0.252 177.575 177.300 0.038 0.000 1.359 436 P CA 0.222 63.348 63.100 0.044 0.000 1.239 436 P CB 0.441 32.177 31.700 0.059 0.000 1.549 437 S N 2.155 117.872 115.700 0.028 0.000 2.563 437 S HA -0.037 4.433 4.470 0.000 0.000 0.269 437 S C 1.822 176.433 174.600 0.018 0.000 1.364 437 S CA -0.493 57.722 58.200 0.026 0.000 1.010 437 S CB 0.343 63.554 63.200 0.019 0.000 0.877 437 S HN 0.153 nan 8.310 nan 0.000 0.549 438 V N 3.229 123.155 119.914 0.021 0.000 2.439 438 V HA -0.198 3.922 4.120 0.000 0.000 0.253 438 V C 2.390 178.480 176.094 -0.007 0.000 1.074 438 V CA 2.492 64.799 62.300 0.012 0.000 1.076 438 V CB -1.279 30.554 31.823 0.016 0.000 0.664 438 V HN 0.963 nan 8.190 nan 0.000 0.461 439 E N 0.521 120.717 120.200 -0.007 0.000 2.005 439 E HA -0.298 4.052 4.350 0.000 0.000 0.198 439 E C 2.181 178.760 176.600 -0.034 0.000 1.010 439 E CA 1.888 58.277 56.400 -0.019 0.000 0.825 439 E CB -0.139 29.553 29.700 -0.013 0.000 0.769 439 E HN 0.668 nan 8.360 nan 0.000 0.456 440 E N 0.085 120.266 120.200 -0.030 0.000 2.086 440 E HA -0.252 4.098 4.350 0.000 0.000 0.205 440 E C 2.058 178.611 176.600 -0.079 0.000 1.027 440 E CA 2.087 58.458 56.400 -0.048 0.000 0.830 440 E CB -0.186 29.496 29.700 -0.031 0.000 0.751 440 E HN 0.355 nan 8.360 nan 0.000 0.456 441 M N -0.197 119.365 119.600 -0.063 0.000 2.117 441 M HA -0.109 4.371 4.480 0.000 0.000 0.262 441 M C 2.296 178.525 176.300 -0.119 0.000 1.065 441 M CA 1.475 56.718 55.300 -0.095 0.000 1.114 441 M CB -0.894 31.689 32.600 -0.028 0.000 1.361 441 M HN 0.076 nan 8.290 nan 0.000 0.408 442 R N 0.664 121.118 120.500 -0.078 0.000 2.080 442 R HA -0.146 4.194 4.340 0.000 0.000 0.236 442 R C 1.605 177.851 176.300 -0.090 0.000 1.137 442 R CA 1.510 57.565 56.100 -0.075 0.000 0.943 442 R CB -0.155 30.115 30.300 -0.049 0.000 0.846 442 R HN 0.174 nan 8.270 nan 0.000 0.431 443 K N 0.153 120.502 120.400 -0.086 0.000 3.025 443 K HA 0.037 4.357 4.320 0.000 0.000 0.260 443 K C -0.017 176.511 176.600 -0.120 0.000 1.023 443 K CA -0.036 56.199 56.287 -0.087 0.000 1.194 443 K CB 0.369 32.829 32.500 -0.067 0.000 1.094 443 K HN 0.092 nan 8.250 nan 0.000 0.460 444 V N -2.097 117.718 119.914 -0.165 0.000 3.339 444 V HA -0.075 4.045 4.120 0.000 0.000 0.201 444 V C 1.189 177.113 176.094 -0.284 0.000 1.489 444 V CA 0.034 62.193 62.300 -0.235 0.000 1.228 444 V CB 0.765 32.402 31.823 -0.310 0.000 1.152 444 V HN 0.067 nan 8.190 nan 0.000 0.519 445 V N 0.927 120.668 119.914 -0.289 0.000 2.326 445 V HA -0.159 3.961 4.120 0.000 0.000 0.238 445 V C 2.532 178.552 176.094 -0.124 0.000 1.038 445 V CA 2.376 64.527 62.300 -0.249 0.000 1.032 445 V CB -0.047 31.645 31.823 -0.218 0.000 0.675 445 V HN 0.778 nan 8.190 nan 0.000 0.467 446 C N -0.947 118.291 119.300 -0.103 0.000 2.468 446 C HA 0.079 4.540 4.460 0.000 0.000 0.277 446 C C 2.180 177.134 174.990 -0.060 0.000 1.400 446 C CA -0.048 58.930 59.018 -0.067 0.000 1.770 446 C CB -0.918 26.784 27.740 -0.064 0.000 1.905 446 C HN 0.600 nan 8.230 nan 0.000 0.519 447 E N 1.137 121.292 120.200 -0.075 0.000 2.033 447 E HA -0.079 4.271 4.350 0.000 0.000 0.197 447 E C 2.130 178.691 176.600 -0.065 0.000 0.955 447 E CA 0.422 56.783 56.400 -0.065 0.000 0.855 447 E CB -0.238 29.421 29.700 -0.069 0.000 0.841 447 E HN 0.568 nan 8.360 nan 0.000 0.476 448 Q N 0.668 120.418 119.800 -0.083 0.000 2.508 448 Q HA -0.114 4.226 4.340 0.000 0.000 0.214 448 Q C -0.104 175.851 176.000 -0.075 0.000 0.979 448 Q CA 0.628 56.383 55.803 -0.081 0.000 0.911 448 Q CB -0.081 28.596 28.738 -0.101 0.000 0.969 448 Q HN 0.220 nan 8.270 nan 0.000 0.504 449 K N -0.339 120.017 120.400 -0.074 0.000 3.274 449 K HA -0.193 4.127 4.320 0.000 0.000 0.300 449 K C -0.504 176.060 176.600 -0.061 0.000 1.230 449 K CA 0.295 56.554 56.287 -0.047 0.000 0.884 449 K CB -2.003 30.487 32.500 -0.017 0.000 1.242 449 K HN 0.293 nan 8.250 nan 0.000 0.467 450 L N 0.607 121.753 121.223 -0.128 0.000 2.461 450 L HA 0.211 4.551 4.340 0.000 0.000 0.272 450 L C 0.851 177.611 176.870 -0.182 0.000 1.197 450 L CA 0.014 54.755 54.840 -0.164 0.000 0.836 450 L CB 0.254 42.170 42.059 -0.239 0.000 1.105 450 L HN 0.061 nan 8.230 nan 0.000 0.477 451 R N 1.490 121.900 120.500 -0.150 0.000 3.003 451 R HA 0.577 4.917 4.340 0.000 0.000 0.251 451 R C -2.564 173.535 176.300 -0.335 0.000 1.265 451 R CA -2.046 53.907 56.100 -0.245 0.000 1.026 451 R CB 0.573 30.729 30.300 -0.240 0.000 1.307 451 R HN 0.249 nan 8.270 nan 0.000 0.475 452 P HA 0.192 nan 4.420 nan 0.000 0.275 452 P C -1.043 176.025 177.300 -0.387 0.000 1.228 452 P CA -0.363 62.160 63.100 -0.962 0.000 0.786 452 P CB 0.297 30.951 31.700 -1.744 0.000 0.927 453 N N 2.373 120.968 118.700 -0.175 0.000 2.971 453 N HA 0.077 4.817 4.740 0.000 0.000 0.294 453 N C -0.272 175.298 175.510 0.101 0.000 1.210 453 N CA -0.005 53.063 53.050 0.030 0.000 1.157 453 N CB -0.817 37.706 38.487 0.060 0.000 1.450 453 N HN 0.318 nan 8.380 nan 0.000 0.527 454 I N 0.969 121.585 120.570 0.077 0.000 2.769 454 I HA -0.020 4.150 4.170 0.000 0.000 0.285 454 I C -1.395 174.504 176.117 -0.364 0.000 1.173 454 I CA -1.210 60.002 61.300 -0.148 0.000 1.389 454 I CB -0.122 37.925 38.000 0.078 0.000 1.404 454 I HN 0.301 nan 8.210 nan 0.000 0.544 455 P HA 0.049 nan 4.420 nan 0.000 0.272 455 P C 0.290 177.385 177.300 -0.342 0.000 1.254 455 P CA -0.185 62.574 63.100 -0.569 0.000 0.795 455 P CB 0.597 31.831 31.700 -0.777 0.000 1.022 456 N N -0.267 118.335 118.700 -0.164 0.000 2.415 456 N HA -0.047 4.693 4.740 0.000 0.000 0.174 456 N C 1.567 177.093 175.510 0.025 0.000 1.048 456 N CA 0.337 53.361 53.050 -0.044 0.000 0.895 456 N CB -0.112 38.362 38.487 -0.022 0.000 1.036 456 N HN 0.255 nan 8.380 nan 0.000 0.449 457 R N -0.838 119.684 120.500 0.037 0.000 2.193 457 R HA -0.067 4.273 4.340 0.000 0.000 0.229 457 R C 0.565 177.038 176.300 0.288 0.000 1.110 457 R CA 0.971 57.156 56.100 0.141 0.000 0.988 457 R CB -0.707 29.687 30.300 0.156 0.000 0.871 457 R HN 0.195 nan 8.270 nan 0.000 0.458 458 W N 1.534 122.852 121.300 0.029 0.000 2.982 458 W HA 0.068 4.728 4.660 0.000 0.000 0.239 458 W C 1.147 177.678 176.519 0.020 0.000 1.303 458 W CA -0.104 57.255 57.345 0.024 0.000 1.448 458 W CB -0.210 29.275 29.460 0.042 0.000 1.133 458 W HN 0.236 nan 8.180 nan 0.000 0.698 459 Q N -1.128 118.803 119.800 0.217 0.000 2.384 459 Q HA 0.057 4.397 4.340 0.000 0.000 0.207 459 Q C 1.929 177.984 176.000 0.092 0.000 0.904 459 Q CA 0.435 56.317 55.803 0.132 0.000 0.933 459 Q CB -0.157 28.639 28.738 0.097 0.000 1.077 459 Q HN 0.127 nan 8.270 nan 0.000 0.522 460 S N 0.751 116.509 115.700 0.097 0.000 2.406 460 S HA -0.097 4.373 4.470 0.000 0.000 0.211 460 S C 1.206 175.830 174.600 0.041 0.000 1.045 460 S CA 0.590 58.828 58.200 0.062 0.000 1.058 460 S CB -0.417 62.822 63.200 0.065 0.000 1.044 460 S HN 0.397 nan 8.310 nan 0.000 0.413 461 C N 2.271 121.589 119.300 0.030 0.000 2.741 461 C HA 0.124 4.584 4.460 0.000 0.000 0.403 461 C C 2.187 177.174 174.990 -0.005 0.000 1.282 461 C CA -0.148 58.869 59.018 -0.002 0.000 2.053 461 C CB -0.047 27.673 27.740 -0.034 0.000 2.731 461 C HN 0.721 nan 8.230 nan 0.000 0.680 462 E N 0.778 120.967 120.200 -0.019 0.000 2.216 462 E HA -0.010 4.340 4.350 0.000 0.000 0.192 462 E C 1.833 178.410 176.600 -0.039 0.000 0.988 462 E CA 1.475 57.864 56.400 -0.020 0.000 0.834 462 E CB -0.122 29.565 29.700 -0.021 0.000 0.772 462 E HN 0.714 nan 8.360 nan 0.000 0.479 463 A N 0.959 123.739 122.820 -0.068 0.000 1.840 463 A HA -0.048 4.273 4.320 0.000 0.000 0.214 463 A C 1.978 179.488 177.584 -0.124 0.000 1.198 463 A CA 1.191 53.164 52.037 -0.107 0.000 0.608 463 A CB -0.721 18.195 19.000 -0.141 0.000 0.839 463 A HN 0.320 nan 8.150 nan 0.000 0.443 464 L N -0.395 120.741 121.223 -0.146 0.000 2.263 464 L HA -0.139 4.201 4.340 0.000 0.000 0.216 464 L C 2.418 179.300 176.870 0.021 0.000 1.111 464 L CA 1.884 56.625 54.840 -0.165 0.000 0.773 464 L CB -1.256 40.717 42.059 -0.144 0.000 0.906 464 L HN 0.497 nan 8.230 nan 0.000 0.439 465 R N -0.999 119.514 120.500 0.022 0.000 2.246 465 R HA 0.025 4.365 4.340 0.000 0.000 0.199 465 R C 1.852 178.169 176.300 0.029 0.000 0.984 465 R CA 0.234 56.367 56.100 0.055 0.000 1.015 465 R CB 0.427 30.752 30.300 0.042 0.000 0.930 465 R HN 0.167 nan 8.270 nan 0.000 0.475 466 V N -0.162 119.746 119.914 -0.009 0.000 3.523 466 V HA -0.005 4.115 4.120 0.000 0.000 0.255 466 V C 1.946 178.023 176.094 -0.029 0.000 1.226 466 V CA 0.430 62.719 62.300 -0.019 0.000 1.092 466 V CB 0.376 32.177 31.823 -0.037 0.000 0.817 466 V HN 0.217 nan 8.190 nan 0.000 0.458 467 M N 0.689 120.256 119.600 -0.055 0.000 2.081 467 M HA 0.026 4.506 4.480 0.000 0.000 0.261 467 M C 2.430 178.750 176.300 0.033 0.000 1.075 467 M CA 2.157 57.414 55.300 -0.071 0.000 1.133 467 M CB -1.146 31.331 32.600 -0.206 0.000 1.330 467 M HN 0.360 nan 8.290 nan 0.000 0.414 468 A N -0.135 122.759 122.820 0.123 0.000 2.070 468 A HA -0.182 4.138 4.320 0.000 0.000 0.220 468 A C 2.147 179.772 177.584 0.068 0.000 1.159 468 A CA 1.848 54.038 52.037 0.256 0.000 0.656 468 A CB -0.514 18.786 19.000 0.501 0.000 0.800 468 A HN 0.401 nan 8.150 nan 0.000 0.453 469 K N 0.084 120.507 120.400 0.038 0.000 2.296 469 K HA 0.139 4.459 4.320 0.000 0.000 0.200 469 K C 1.353 177.909 176.600 -0.074 0.000 1.048 469 K CA 1.109 57.394 56.287 -0.004 0.000 0.966 469 K CB -0.376 32.132 32.500 0.013 0.000 0.754 469 K HN 0.500 nan 8.250 nan 0.000 0.466 470 I N -0.141 120.385 120.570 -0.072 0.000 2.585 470 I HA -0.114 4.057 4.170 0.000 0.000 0.254 470 I C 1.977 177.926 176.117 -0.281 0.000 1.129 470 I CA 0.535 61.776 61.300 -0.099 0.000 1.455 470 I CB -0.087 37.948 38.000 0.058 0.000 1.111 470 I HN 0.120 nan 8.210 nan 0.000 0.433 471 M N 0.094 119.489 119.600 -0.341 0.000 2.108 471 M HA -0.218 4.262 4.480 0.000 0.000 0.261 471 M C 2.404 177.796 176.300 -1.514 0.000 1.066 471 M CA 1.919 56.675 55.300 -0.907 0.000 1.107 471 M CB -0.508 31.660 32.600 -0.721 0.000 1.356 471 M HN 0.122 nan 8.290 nan 0.000 0.406 472 R N 0.449 120.462 120.500 -0.811 0.000 2.066 472 R HA -0.085 4.255 4.340 0.000 0.000 0.232 472 R C 1.574 177.470 176.300 -0.674 0.000 1.131 472 R CA 1.142 56.945 56.100 -0.495 0.000 0.955 472 R CB -0.359 29.882 30.300 -0.098 0.000 0.851 472 R HN 0.486 nan 8.270 nan 0.000 0.432 473 E N -0.276 119.539 120.200 -0.641 0.000 2.527 473 E HA -0.118 4.232 4.350 0.000 0.000 0.204 473 E C 0.857 177.032 176.600 -0.709 0.000 1.132 473 E CA 0.110 56.015 56.400 -0.826 0.000 0.905 473 E CB 0.010 29.491 29.700 -0.365 0.000 0.875 473 E HN 0.370 nan 8.360 nan 0.000 0.548 474 C N -1.021 117.879 119.300 -0.667 0.000 3.294 474 C HA 0.101 4.561 4.460 0.000 0.000 0.441 474 C C 1.095 176.042 174.990 -0.072 0.000 1.364 474 C CA -0.652 58.130 59.018 -0.393 0.000 2.059 474 C CB -0.141 27.318 27.740 -0.468 0.000 2.925 474 C HN 0.600 nan 8.230 nan 0.000 0.633 475 W N 0.664 121.876 121.300 -0.147 0.000 3.400 475 W HA 0.341 5.001 4.660 0.000 0.000 0.347 475 W C 0.201 176.865 176.519 0.241 0.000 1.218 475 W CA -1.293 56.085 57.345 0.055 0.000 1.837 475 W CB -1.619 27.842 29.460 0.003 0.000 1.067 475 W HN 0.429 nan 8.180 nan 0.000 0.701 476 Y N 1.113 121.567 120.300 0.257 0.000 2.650 476 Y HA 0.155 4.705 4.550 0.000 0.000 0.342 476 Y C 1.882 177.873 175.900 0.153 0.000 1.110 476 Y CA -0.236 57.963 58.100 0.165 0.000 1.438 476 Y CB 0.543 39.061 38.460 0.097 0.000 1.181 476 Y HN -0.047 nan 8.280 nan 0.000 0.526 477 A N 3.697 126.682 122.820 0.276 0.000 2.023 477 A HA -0.326 3.994 4.320 0.000 0.000 0.223 477 A C 1.065 178.721 177.584 0.119 0.000 1.180 477 A CA 1.811 53.941 52.037 0.156 0.000 0.659 477 A CB -0.621 18.431 19.000 0.086 0.000 0.817 477 A HN 0.880 nan 8.150 nan 0.000 0.466 478 N N -0.549 118.233 118.700 0.136 0.000 2.521 478 N HA 0.328 5.068 4.740 0.000 0.000 0.236 478 N C 1.221 176.814 175.510 0.137 0.000 1.067 478 N CA 0.303 53.411 53.050 0.098 0.000 0.939 478 N CB 0.429 38.955 38.487 0.065 0.000 1.201 478 N HN 0.163 nan 8.380 nan 0.000 0.511 479 G N 2.741 111.596 108.800 0.092 0.000 2.503 479 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 479 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 479 G C 1.387 176.329 174.900 0.071 0.000 1.131 479 G CA 0.978 46.127 45.100 0.082 0.000 0.756 479 G HN 0.682 nan 8.290 nan 0.000 0.572 480 A N 0.710 123.562 122.820 0.053 0.000 2.070 480 A HA 0.326 4.646 4.320 0.000 0.000 0.220 480 A C 2.628 180.263 177.584 0.085 0.000 1.159 480 A CA 2.003 54.066 52.037 0.044 0.000 0.656 480 A CB -0.410 18.608 19.000 0.030 0.000 0.800 480 A HN 0.833 nan 8.150 nan 0.000 0.453 481 A N -0.576 122.335 122.820 0.152 0.000 2.169 481 A HA 0.172 4.493 4.320 0.000 0.000 0.212 481 A C 1.201 178.990 177.584 0.341 0.000 1.153 481 A CA -0.121 52.081 52.037 0.276 0.000 0.756 481 A CB -0.053 19.137 19.000 0.316 0.000 0.813 481 A HN 0.519 nan 8.150 nan 0.000 0.471 482 R N 0.294 120.883 120.500 0.147 0.000 2.390 482 R HA 0.416 4.756 4.340 0.000 0.000 0.291 482 R C -0.571 175.709 176.300 -0.032 0.000 1.070 482 R CA -0.823 55.250 56.100 -0.044 0.000 1.014 482 R CB 0.602 30.886 30.300 -0.026 0.000 1.007 482 R HN 0.303 nan 8.270 nan 0.000 0.466 483 L N -0.228 120.944 121.223 -0.085 0.000 2.464 483 L HA 0.299 4.639 4.340 0.000 0.000 0.264 483 L C 0.894 177.739 176.870 -0.043 0.000 1.199 483 L CA -0.607 54.206 54.840 -0.046 0.000 0.818 483 L CB -0.348 41.679 42.059 -0.054 0.000 1.102 483 L HN 0.687 nan 8.230 nan 0.000 0.473 484 T N -1.878 112.663 114.554 -0.023 0.000 2.813 484 T HA 0.494 4.844 4.350 0.000 0.000 0.297 484 T C 1.208 175.880 174.700 -0.046 0.000 1.036 484 T CA -0.085 62.003 62.100 -0.019 0.000 1.044 484 T CB 0.746 69.612 68.868 -0.003 0.000 0.993 484 T HN 0.867 nan 8.240 nan 0.000 0.535 485 A N 1.365 124.135 122.820 -0.084 0.000 1.968 485 A HA 0.087 4.407 4.320 0.000 0.000 0.217 485 A C 2.233 179.775 177.584 -0.070 0.000 1.169 485 A CA 0.581 52.549 52.037 -0.115 0.000 0.638 485 A CB -0.812 18.035 19.000 -0.256 0.000 0.812 485 A HN 0.784 nan 8.150 nan 0.000 0.446 486 L N -0.395 120.791 121.223 -0.062 0.000 2.079 486 L HA -0.135 4.205 4.340 0.000 0.000 0.210 486 L C 2.405 179.266 176.870 -0.015 0.000 1.081 486 L CA 2.321 57.142 54.840 -0.032 0.000 0.752 486 L CB -0.813 41.236 42.059 -0.016 0.000 0.896 486 L HN 0.435 nan 8.230 nan 0.000 0.433 487 R N 0.178 120.670 120.500 -0.014 0.000 2.075 487 R HA -0.006 4.334 4.340 0.000 0.000 0.226 487 R C 2.126 178.425 176.300 -0.001 0.000 1.114 487 R CA 1.180 57.276 56.100 -0.007 0.000 0.972 487 R CB -0.518 29.777 30.300 -0.008 0.000 0.869 487 R HN 0.416 nan 8.270 nan 0.000 0.437 488 I N 0.836 121.409 120.570 0.003 0.000 3.010 488 I HA -0.198 3.972 4.170 0.000 0.000 0.271 488 I C 2.207 178.353 176.117 0.050 0.000 1.293 488 I CA 0.970 62.294 61.300 0.041 0.000 1.452 488 I CB -0.202 37.845 38.000 0.077 0.000 1.082 488 I HN 0.230 nan 8.210 nan 0.000 0.484 489 K N 1.689 122.102 120.400 0.022 0.000 2.056 489 K HA -0.111 4.209 4.320 0.000 0.000 0.205 489 K C 2.156 178.757 176.600 0.002 0.000 1.035 489 K CA 0.656 56.952 56.287 0.015 0.000 0.955 489 K CB -0.010 32.493 32.500 0.005 0.000 0.769 489 K HN -0.025 nan 8.250 nan 0.000 0.447 490 K N 0.616 121.015 120.400 -0.001 0.000 2.362 490 K HA -0.144 4.176 4.320 0.000 0.000 0.202 490 K C 1.741 178.337 176.600 -0.006 0.000 1.045 490 K CA 1.943 58.228 56.287 -0.003 0.000 0.936 490 K CB 0.004 32.503 32.500 -0.002 0.000 0.747 490 K HN 0.454 nan 8.250 nan 0.000 0.467 491 T N -1.647 112.903 114.554 -0.006 0.000 2.988 491 T HA -0.057 4.293 4.350 0.000 0.000 0.240 491 T C 1.690 176.376 174.700 -0.023 0.000 1.014 491 T CA 0.164 62.258 62.100 -0.011 0.000 1.155 491 T CB -0.291 68.572 68.868 -0.008 0.000 0.872 491 T HN 0.114 nan 8.240 nan 0.000 0.440 492 L N 2.665 123.872 121.223 -0.026 0.000 2.265 492 L HA 0.146 4.486 4.340 0.000 0.000 0.215 492 L C 2.518 179.353 176.870 -0.058 0.000 1.117 492 L CA 1.796 56.601 54.840 -0.058 0.000 0.782 492 L CB -0.680 41.333 42.059 -0.078 0.000 0.914 492 L HN 0.631 nan 8.230 nan 0.000 0.441 493 S N -2.505 113.174 115.700 -0.035 0.000 2.486 493 S HA -0.100 4.370 4.470 0.000 0.000 0.220 493 S C 1.866 176.450 174.600 -0.027 0.000 1.011 493 S CA 0.390 58.572 58.200 -0.030 0.000 0.921 493 S CB -0.276 62.915 63.200 -0.016 0.000 0.785 493 S HN 0.597 nan 8.310 nan 0.000 0.517 494 Q N -0.013 119.773 119.800 -0.023 0.000 2.389 494 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 494 Q C 1.880 177.865 176.000 -0.024 0.000 0.944 494 Q CA 0.589 56.380 55.803 -0.019 0.000 0.908 494 Q CB -0.076 28.654 28.738 -0.014 0.000 1.002 494 Q HN 0.600 nan 8.270 nan 0.000 0.493 495 L N -0.587 120.616 121.223 -0.033 0.000 2.068 495 L HA -0.015 4.325 4.340 0.000 0.000 0.204 495 L C 2.179 179.023 176.870 -0.043 0.000 1.076 495 L CA 1.903 56.719 54.840 -0.040 0.000 0.753 495 L CB -0.806 41.221 42.059 -0.054 0.000 0.910 495 L HN 0.040 nan 8.230 nan 0.000 0.439 496 S N -0.739 114.932 115.700 -0.048 0.000 2.368 496 S HA -0.237 4.233 4.470 0.000 0.000 0.225 496 S C 1.901 176.480 174.600 -0.035 0.000 1.030 496 S CA 1.404 59.575 58.200 -0.047 0.000 0.999 496 S CB -0.350 62.820 63.200 -0.050 0.000 0.844 496 S HN 0.691 nan 8.310 nan 0.000 0.459 497 Q N -0.054 119.729 119.800 -0.028 0.000 2.522 497 Q HA -0.067 4.273 4.340 0.000 0.000 0.216 497 Q C 0.372 176.360 176.000 -0.020 0.000 0.986 497 Q CA 0.858 56.648 55.803 -0.021 0.000 0.901 497 Q CB -0.064 28.664 28.738 -0.017 0.000 0.954 497 Q HN 0.643 nan 8.270 nan 0.000 0.502 498 Q N -0.694 119.092 119.800 -0.023 0.000 2.563 498 Q HA 0.143 4.484 4.340 0.000 0.000 0.367 498 Q C -0.474 175.511 176.000 -0.025 0.000 0.845 498 Q CA -0.053 55.737 55.803 -0.021 0.000 1.077 498 Q CB 1.032 29.759 28.738 -0.018 0.000 1.409 498 Q HN 0.023 nan 8.270 nan 0.000 0.396 499 E N 0.012 120.195 120.200 -0.027 0.000 2.671 499 E HA 0.257 4.607 4.350 0.000 0.000 0.204 499 E C 0.166 176.749 176.600 -0.029 0.000 0.940 499 E CA 0.729 57.110 56.400 -0.031 0.000 1.328 499 E CB 1.017 30.693 29.700 -0.041 0.000 1.214 499 E HN 0.424 nan 8.360 nan 0.000 0.624 500 G N 0.000 108.785 108.800 -0.025 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925