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 3faa_1_D 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 0.000 176.191 176.117 0.124 0.000 1.063 171 I CA 0.000 61.382 61.300 0.137 0.000 1.566 171 I CB 0.000 38.148 38.000 0.247 0.000 1.214 172 S N 2.822 118.577 115.700 0.091 0.000 2.576 172 S HA 0.310 4.780 4.470 0.000 0.000 0.272 172 S C 0.159 174.796 174.600 0.061 0.000 1.352 172 S CA -0.574 57.664 58.200 0.065 0.000 1.021 172 S CB 0.767 63.997 63.200 0.049 0.000 0.887 172 S HN 0.488 nan 8.310 nan 0.000 0.542 173 E N 0.844 121.062 120.200 0.031 0.000 2.565 173 E HA 0.319 4.669 4.350 0.000 0.000 0.268 173 E C 1.533 178.143 176.600 0.016 0.000 1.000 173 E CA 1.517 57.922 56.400 0.009 0.000 0.964 173 E CB -0.623 29.077 29.700 -0.000 0.000 0.955 173 E HN 1.125 nan 8.360 nan 0.000 0.459 174 G N 2.262 111.059 108.800 -0.005 0.000 2.186 174 G HA2 -0.348 3.612 3.960 0.000 0.000 0.266 174 G HA3 -0.348 3.612 3.960 0.000 0.000 0.266 174 G C 0.437 175.362 174.900 0.041 0.000 0.982 174 G CA 0.790 45.892 45.100 0.003 0.000 0.670 174 G HN 0.542 nan 8.290 nan 0.000 0.533 175 T N 1.329 115.935 114.554 0.087 0.000 2.919 175 T HA 0.519 4.869 4.350 0.000 0.000 0.302 175 T C 0.836 175.673 174.700 0.229 0.000 1.031 175 T CA 0.772 62.967 62.100 0.159 0.000 1.127 175 T CB 1.347 70.351 68.868 0.227 0.000 0.952 175 T HN 0.887 nan 8.240 nan 0.000 0.540 176 T N 0.809 115.496 114.554 0.222 0.000 2.932 176 T HA 0.457 4.807 4.350 0.000 0.000 0.289 176 T C 1.158 176.042 174.700 0.307 0.000 1.039 176 T CA -1.015 61.249 62.100 0.272 0.000 1.024 176 T CB 1.114 70.063 68.868 0.136 0.000 1.090 176 T HN 0.204 nan 8.240 nan 0.000 0.496 177 L N 1.200 122.630 121.223 0.346 0.000 2.012 177 L HA 0.013 4.353 4.340 0.000 0.000 0.210 177 L C 2.339 179.254 176.870 0.075 0.000 1.073 177 L CA 2.008 56.930 54.840 0.136 0.000 0.748 177 L CB -1.146 41.005 42.059 0.152 0.000 0.891 177 L HN 0.731 nan 8.230 nan 0.000 0.431 178 K N 0.054 120.512 120.400 0.097 0.000 2.034 178 K HA -0.197 4.123 4.320 0.000 0.000 0.214 178 K C 1.955 178.615 176.600 0.100 0.000 1.051 178 K CA 1.815 58.152 56.287 0.083 0.000 0.931 178 K CB -0.927 31.611 32.500 0.064 0.000 0.715 178 K HN 0.387 nan 8.250 nan 0.000 0.446 179 D N 0.247 120.701 120.400 0.090 0.000 2.149 179 D HA -0.186 4.454 4.640 0.000 0.000 0.194 179 D C 1.940 178.309 176.300 0.115 0.000 1.001 179 D CA 1.147 55.204 54.000 0.094 0.000 0.849 179 D CB -0.057 40.792 40.800 0.082 0.000 0.939 179 D HN 0.128 nan 8.370 nan 0.000 0.449 180 L N 0.518 121.782 121.223 0.068 0.000 1.988 180 L HA -0.126 4.214 4.340 0.000 0.000 0.207 180 L C 2.685 179.572 176.870 0.028 0.000 1.071 180 L CA 0.704 55.555 54.840 0.017 0.000 0.744 180 L CB -0.310 41.697 42.059 -0.088 0.000 0.893 180 L HN -0.003 nan 8.230 nan 0.000 0.433 181 I N -1.221 119.365 120.570 0.027 0.000 2.335 181 I HA -0.355 3.815 4.170 0.000 0.000 0.251 181 I C 2.479 178.633 176.117 0.061 0.000 1.129 181 I CA 1.397 62.714 61.300 0.029 0.000 1.402 181 I CB -0.227 37.790 38.000 0.027 0.000 1.069 181 I HN 0.266 nan 8.210 nan 0.000 0.424 182 Y N 1.529 121.829 120.300 0.000 0.000 2.263 182 Y HA -0.227 4.323 4.550 0.000 0.000 0.292 182 Y C 1.974 177.878 175.900 0.006 0.000 1.130 182 Y CA 1.519 59.622 58.100 0.006 0.000 1.179 182 Y CB -0.041 38.425 38.460 0.010 0.000 0.998 182 Y HN 0.173 nan 8.280 nan 0.000 0.532 183 D N -0.208 120.254 120.400 0.104 0.000 2.349 183 D HA -0.070 4.570 4.640 0.000 0.000 0.215 183 D C 1.898 178.179 176.300 -0.032 0.000 1.016 183 D CA 0.606 54.624 54.000 0.030 0.000 0.870 183 D CB 0.076 40.934 40.800 0.096 0.000 0.917 183 D HN 0.507 nan 8.370 nan 0.000 0.524 184 M N -0.180 119.399 119.600 -0.036 0.000 2.466 184 M HA -0.060 4.420 4.480 0.000 0.000 0.265 184 M C 1.546 177.812 176.300 -0.056 0.000 1.122 184 M CA 0.915 56.197 55.300 -0.030 0.000 1.157 184 M CB 0.325 32.918 32.600 -0.012 0.000 1.352 184 M HN -0.236 nan 8.290 nan 0.000 0.464 185 T N 0.359 114.846 114.554 -0.110 0.000 2.671 185 T HA -0.077 4.273 4.350 0.000 0.000 0.250 185 T C 1.495 176.090 174.700 -0.175 0.000 1.068 185 T CA 2.036 64.055 62.100 -0.136 0.000 1.177 185 T CB -0.524 68.235 68.868 -0.181 0.000 0.876 185 T HN 0.570 nan 8.240 nan 0.000 0.405 186 T N 1.695 116.059 114.554 -0.316 0.000 3.496 186 T HA 0.030 4.380 4.350 0.000 0.000 0.253 186 T C 1.899 176.509 174.700 -0.150 0.000 1.134 186 T CA 0.823 62.758 62.100 -0.274 0.000 0.993 186 T CB -0.770 67.818 68.868 -0.466 0.000 1.018 186 T HN 0.365 nan 8.240 nan 0.000 0.571 187 S N 0.888 116.524 115.700 -0.107 0.000 2.370 187 S HA 0.136 4.606 4.470 0.000 0.000 0.226 187 S C 2.179 176.759 174.600 -0.033 0.000 1.033 187 S CA 1.246 59.414 58.200 -0.052 0.000 1.011 187 S CB -1.013 62.167 63.200 -0.034 0.000 0.852 187 S HN 1.396 nan 8.310 nan 0.000 0.457 188 G N 0.054 108.833 108.800 -0.035 0.000 2.278 188 G HA2 -0.257 3.704 3.960 0.000 0.000 0.210 188 G HA3 -0.257 3.704 3.960 0.000 0.000 0.210 188 G C 1.090 175.981 174.900 -0.015 0.000 1.000 188 G CA 0.750 45.837 45.100 -0.021 0.000 0.635 188 G HN 1.398 nan 8.290 nan 0.000 0.495 189 S N -0.780 114.912 115.700 -0.013 0.000 2.564 189 S HA 0.468 4.938 4.470 0.000 0.000 0.231 189 S C 2.163 176.759 174.600 -0.006 0.000 1.067 189 S CA 1.581 59.776 58.200 -0.008 0.000 0.908 189 S CB 0.815 64.012 63.200 -0.005 0.000 0.809 189 S HN 2.320 nan 8.310 nan 0.000 0.491 190 G N 1.559 110.355 108.800 -0.008 0.000 2.157 190 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 190 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 190 G C 0.174 175.080 174.900 0.010 0.000 0.979 190 G CA 0.245 45.344 45.100 -0.000 0.000 0.650 190 G HN 1.058 nan 8.290 nan 0.000 0.529 191 S N -0.281 115.424 115.700 0.008 0.000 2.713 191 S HA 0.797 5.267 4.470 0.000 0.000 0.277 191 S C 1.204 175.825 174.600 0.035 0.000 1.168 191 S CA -0.127 58.083 58.200 0.017 0.000 0.994 191 S CB 1.439 64.643 63.200 0.008 0.000 1.054 191 S HN 1.424 nan 8.310 nan 0.000 0.555 192 G N -0.582 108.253 108.800 0.057 0.000 2.570 192 G HA2 0.445 4.405 3.960 0.000 0.000 0.276 192 G HA3 0.445 4.405 3.960 0.000 0.000 0.276 192 G C -0.244 174.691 174.900 0.058 0.000 1.346 192 G CA -0.906 44.253 45.100 0.097 0.000 1.034 192 G HN 0.607 nan 8.290 nan 0.000 0.512 193 L N 0.519 121.774 121.223 0.053 0.000 2.466 193 L HA 0.259 4.599 4.340 0.000 0.000 0.257 193 L C -1.767 175.117 176.870 0.024 0.000 1.189 193 L CA -1.494 53.354 54.840 0.014 0.000 0.813 193 L CB 0.796 42.837 42.059 -0.030 0.000 1.118 193 L HN 0.262 nan 8.230 nan 0.000 0.471 194 P HA -0.003 nan 4.420 nan 0.000 0.269 194 P C 0.402 177.717 177.300 0.024 0.000 1.215 194 P CA -0.341 62.770 63.100 0.018 0.000 0.780 194 P CB 0.598 32.305 31.700 0.012 0.000 0.898 195 L N 2.501 123.744 121.223 0.034 0.000 2.012 195 L HA -0.172 4.168 4.340 0.000 0.000 0.210 195 L C 2.128 179.018 176.870 0.033 0.000 1.073 195 L CA 1.701 56.568 54.840 0.045 0.000 0.748 195 L CB -1.098 40.991 42.059 0.050 0.000 0.891 195 L HN 0.355 nan 8.230 nan 0.000 0.431 196 L N -1.639 119.599 121.223 0.025 0.000 2.127 196 L HA -0.193 4.147 4.340 0.000 0.000 0.211 196 L C 2.220 179.097 176.870 0.011 0.000 1.089 196 L CA 1.289 56.141 54.840 0.019 0.000 0.757 196 L CB -0.218 41.853 42.059 0.019 0.000 0.899 196 L HN 0.059 nan 8.230 nan 0.000 0.434 197 V N -1.009 118.906 119.914 0.001 0.000 2.379 197 V HA -0.261 3.859 4.120 0.000 0.000 0.245 197 V C 2.411 178.472 176.094 -0.055 0.000 1.044 197 V CA 1.730 64.015 62.300 -0.025 0.000 1.036 197 V CB -0.571 31.230 31.823 -0.038 0.000 0.664 197 V HN 0.499 nan 8.190 nan 0.000 0.453 198 Q N -0.133 119.645 119.800 -0.036 0.000 2.061 198 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 198 Q C 2.424 178.412 176.000 -0.020 0.000 0.984 198 Q CA 2.165 57.942 55.803 -0.043 0.000 0.846 198 Q CB -0.285 28.463 28.738 0.018 0.000 0.902 198 Q HN 0.497 nan 8.270 nan 0.000 0.421 199 R N 0.365 120.869 120.500 0.007 0.000 2.097 199 R HA -0.160 4.180 4.340 0.000 0.000 0.236 199 R C 2.170 178.469 176.300 -0.003 0.000 1.135 199 R CA 2.367 58.470 56.100 0.004 0.000 0.934 199 R CB -0.830 29.475 30.300 0.009 0.000 0.846 199 R HN 0.169 nan 8.270 nan 0.000 0.431 200 T N 1.195 115.756 114.554 0.012 0.000 2.580 200 T HA -0.183 4.167 4.350 0.000 0.000 0.265 200 T C 1.871 176.626 174.700 0.092 0.000 1.063 200 T CA 2.042 64.174 62.100 0.054 0.000 1.170 200 T CB -0.379 68.533 68.868 0.074 0.000 0.863 200 T HN 0.215 nan 8.240 nan 0.000 0.418 201 I N 1.455 122.021 120.570 -0.008 0.000 2.091 201 I HA -0.329 3.841 4.170 0.000 0.000 0.240 201 I C 2.941 179.090 176.117 0.054 0.000 1.046 201 I CA 1.648 62.853 61.300 -0.157 0.000 1.306 201 I CB -0.774 36.938 38.000 -0.481 0.000 1.018 201 I HN 0.262 nan 8.210 nan 0.000 0.404 202 A N 0.972 123.812 122.820 0.033 0.000 1.849 202 A HA -0.225 4.095 4.320 0.000 0.000 0.217 202 A C 2.182 179.797 177.584 0.052 0.000 1.202 202 A CA 1.701 53.808 52.037 0.115 0.000 0.629 202 A CB -0.659 18.375 19.000 0.056 0.000 0.834 202 A HN 0.325 nan 8.150 nan 0.000 0.447 203 R N -0.517 119.955 120.500 -0.047 0.000 2.397 203 R HA -0.058 4.282 4.340 0.000 0.000 0.213 203 R C 0.905 177.221 176.300 0.026 0.000 1.102 203 R CA 1.338 57.385 56.100 -0.088 0.000 1.040 203 R CB -1.157 29.097 30.300 -0.077 0.000 0.844 203 R HN 0.546 nan 8.270 nan 0.000 0.478 204 T N -0.461 114.184 114.554 0.151 0.000 3.144 204 T HA 0.331 4.681 4.350 0.000 0.000 0.290 204 T C 0.602 175.438 174.700 0.225 0.000 0.966 204 T CA -0.299 61.905 62.100 0.173 0.000 0.907 204 T CB 0.229 69.220 68.868 0.206 0.000 1.152 204 T HN -0.056 nan 8.240 nan 0.000 0.532 205 I N 1.473 122.233 120.570 0.316 0.000 3.138 205 I HA 0.267 4.437 4.170 0.000 0.000 0.288 205 I C -0.208 176.018 176.117 0.180 0.000 1.148 205 I CA -0.378 61.109 61.300 0.312 0.000 1.315 205 I CB 1.224 39.436 38.000 0.354 0.000 1.426 205 I HN -0.133 nan 8.210 nan 0.000 0.615 206 V N 5.458 125.441 119.914 0.115 0.000 2.409 206 V HA 0.287 4.407 4.120 0.000 0.000 0.290 206 V C 0.052 176.178 176.094 0.052 0.000 1.017 206 V CA -0.621 61.718 62.300 0.065 0.000 0.841 206 V CB 1.339 33.175 31.823 0.021 0.000 1.003 206 V HN 0.406 nan 8.190 nan 0.000 0.426 207 L N 4.417 125.663 121.223 0.039 0.000 2.453 207 L HA 0.241 4.581 4.340 0.000 0.000 0.272 207 L C 1.083 178.028 176.870 0.125 0.000 1.182 207 L CA 0.068 54.929 54.840 0.036 0.000 0.858 207 L CB 0.838 42.811 42.059 -0.144 0.000 1.120 207 L HN 0.708 nan 8.230 nan 0.000 0.474 208 Q N 2.319 122.230 119.800 0.186 0.000 2.363 208 Q HA 0.178 4.518 4.340 0.000 0.000 0.192 208 Q C -0.353 175.778 176.000 0.218 0.000 0.994 208 Q CA 0.528 56.416 55.803 0.143 0.000 0.848 208 Q CB 0.377 29.144 28.738 0.048 0.000 0.987 208 Q HN 0.726 nan 8.270 nan 0.000 0.559 209 E N -0.483 119.819 120.200 0.171 0.000 2.413 209 E HA 0.432 4.782 4.350 0.000 0.000 0.277 209 E C -1.103 175.286 176.600 -0.351 0.000 0.958 209 E CA -0.613 55.757 56.400 -0.049 0.000 0.779 209 E CB 1.295 30.950 29.700 -0.075 0.000 1.278 209 E HN 0.029 nan 8.360 nan 0.000 0.456 210 S N 0.226 115.377 115.700 -0.915 0.000 2.572 210 S HA 0.192 4.662 4.470 0.000 0.000 0.267 210 S C 0.531 174.875 174.600 -0.428 0.000 1.361 210 S CA 0.066 57.620 58.200 -1.077 0.000 1.009 210 S CB 0.046 62.669 63.200 -0.963 0.000 0.888 210 S HN 0.614 nan 8.310 nan 0.000 0.553 211 I N 1.009 121.402 120.570 -0.295 0.000 4.887 211 I HA 0.339 4.509 4.170 0.000 0.000 0.349 211 I C 0.563 176.654 176.117 -0.043 0.000 1.266 211 I CA 0.128 61.378 61.300 -0.083 0.000 1.376 211 I CB 0.969 38.992 38.000 0.038 0.000 1.556 211 I HN 0.765 nan 8.210 nan 0.000 0.530 212 G N 1.292 110.044 108.800 -0.079 0.000 2.429 212 G HA2 0.232 4.192 3.960 0.000 0.000 0.300 212 G HA3 0.232 4.192 3.960 0.000 0.000 0.300 212 G C -1.595 173.303 174.900 -0.004 0.000 1.598 212 G CA -0.580 44.516 45.100 -0.008 0.000 0.863 212 G HN -0.269 nan 8.290 nan 0.000 0.614 213 K N -0.650 119.735 120.400 -0.025 0.000 2.393 213 K HA 0.932 5.252 4.320 0.000 0.000 0.241 213 K C 0.318 176.877 176.600 -0.067 0.000 1.055 213 K CA 0.170 56.390 56.287 -0.111 0.000 0.951 213 K CB 1.920 34.353 32.500 -0.111 0.000 1.285 213 K HN 1.459 nan 8.250 nan 0.000 0.500 214 G N -0.340 108.290 108.800 -0.284 0.000 2.328 214 G HA2 0.106 4.066 3.960 0.000 0.000 0.295 214 G HA3 0.106 4.066 3.960 0.000 0.000 0.295 214 G C -0.013 174.706 174.900 -0.302 0.000 1.413 214 G CA -0.439 44.583 45.100 -0.131 0.000 0.817 214 G HN 0.548 nan 8.290 nan 0.000 0.546 215 R N -1.040 119.436 120.500 -0.040 0.000 2.148 215 R HA 0.095 4.435 4.340 0.000 0.000 0.223 215 R C 2.177 178.442 176.300 -0.059 0.000 1.088 215 R CA 2.220 58.299 56.100 -0.035 0.000 0.985 215 R CB -0.620 29.719 30.300 0.066 0.000 0.880 215 R HN 0.648 nan 8.270 nan 0.000 0.451 216 F N 0.104 120.087 119.950 0.054 0.000 2.069 216 F HA 0.211 4.738 4.527 0.000 0.000 0.298 216 F C 1.228 177.021 175.800 -0.013 0.000 1.113 216 F CA 1.194 59.240 58.000 0.077 0.000 1.214 216 F CB -0.648 38.356 39.000 0.008 0.000 0.978 216 F HN 0.215 nan 8.300 nan 0.000 0.474 217 G N -0.958 106.831 108.800 -1.684 0.000 2.570 217 G HA2 0.337 4.297 3.960 0.000 0.000 0.072 217 G HA3 0.337 4.297 3.960 0.000 0.000 0.072 217 G C -1.448 172.806 174.900 -1.077 0.000 1.030 217 G CA -0.122 44.416 45.100 -0.937 0.000 1.277 217 G HN 0.371 nan 8.290 nan 0.000 0.559 218 E N -0.815 119.130 120.200 -0.426 0.000 2.363 218 E HA 0.521 4.872 4.350 0.000 0.000 0.281 218 E C -1.548 175.258 176.600 0.344 0.000 0.953 218 E CA -0.564 55.825 56.400 -0.017 0.000 0.778 218 E CB 3.078 32.856 29.700 0.130 0.000 1.220 218 E HN 0.303 nan 8.360 nan 0.000 0.431 219 V N 2.883 122.984 119.914 0.312 0.000 2.539 219 V HA 0.495 4.615 4.120 0.000 0.000 0.292 219 V C -0.856 175.368 176.094 0.217 0.000 1.045 219 V CA -0.268 62.193 62.300 0.269 0.000 0.945 219 V CB 0.810 32.742 31.823 0.181 0.000 0.993 219 V HN 0.579 nan 8.190 nan 0.000 0.464 220 W N 2.356 123.630 121.300 -0.044 0.000 3.033 220 W HA 0.630 5.290 4.660 0.000 0.000 0.336 220 W C -0.083 176.408 176.519 -0.046 0.000 1.173 220 W CA -0.901 56.408 57.345 -0.059 0.000 1.185 220 W CB 1.530 30.908 29.460 -0.136 0.000 1.425 220 W HN 0.370 nan 8.180 nan 0.000 0.536 221 R N 1.548 122.164 120.500 0.192 0.000 2.221 221 R HA 0.662 5.002 4.340 0.000 0.000 0.327 221 R C 0.171 176.472 176.300 0.002 0.000 1.033 221 R CA -0.020 56.090 56.100 0.018 0.000 0.887 221 R CB 0.229 30.481 30.300 -0.081 0.000 1.057 221 R HN 0.708 nan 8.270 nan 0.000 0.455 222 G N 2.492 111.253 108.800 -0.064 0.000 2.788 222 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 222 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 222 G C -1.331 173.541 174.900 -0.046 0.000 1.305 222 G CA -0.686 44.399 45.100 -0.025 0.000 1.005 222 G HN 0.477 nan 8.290 nan 0.000 0.496 223 K N -0.060 120.350 120.400 0.017 0.000 2.637 223 K HA 0.142 4.462 4.320 0.000 0.000 0.248 223 K C -2.007 174.649 176.600 0.094 0.000 0.971 223 K CA -0.458 55.844 56.287 0.026 0.000 0.858 223 K CB 2.516 35.001 32.500 -0.025 0.000 1.170 223 K HN 0.490 nan 8.250 nan 0.000 0.443 224 W N 4.546 125.834 121.300 -0.021 0.000 2.357 224 W HA 0.203 4.863 4.660 0.000 0.000 0.317 224 W C 0.225 176.739 176.519 -0.008 0.000 1.101 224 W CA -0.129 57.213 57.345 -0.004 0.000 1.380 224 W CB 0.417 29.877 29.460 0.001 0.000 1.266 224 W HN 0.683 nan 8.180 nan 0.000 0.419 225 R N 4.540 124.672 120.500 -0.613 0.000 3.516 225 R HA -0.250 4.090 4.340 0.000 0.000 0.271 225 R C 1.090 177.242 176.300 -0.246 0.000 1.098 225 R CA 1.131 56.886 56.100 -0.575 0.000 0.732 225 R CB -1.603 28.094 30.300 -1.005 0.000 1.152 225 R HN 1.165 nan 8.270 nan 0.000 0.455 226 G N -0.861 107.860 108.800 -0.132 0.000 2.475 226 G HA2 -0.312 3.648 3.960 0.000 0.000 0.209 226 G HA3 -0.312 3.648 3.960 0.000 0.000 0.209 226 G C -0.139 174.752 174.900 -0.016 0.000 1.127 226 G CA 0.121 45.182 45.100 -0.065 0.000 0.681 226 G HN 0.384 nan 8.290 nan 0.000 0.517 227 E N 2.082 122.304 120.200 0.036 0.000 2.392 227 E HA 0.543 4.893 4.350 0.000 0.000 0.264 227 E C 0.325 176.948 176.600 0.038 0.000 1.024 227 E CA 0.030 56.467 56.400 0.061 0.000 0.903 227 E CB 0.776 30.550 29.700 0.125 0.000 0.963 227 E HN 0.595 nan 8.360 nan 0.000 0.432 228 E N 0.739 120.930 120.200 -0.015 0.000 2.373 228 E HA 0.380 4.730 4.350 0.000 0.000 0.263 228 E C -0.791 175.779 176.600 -0.050 0.000 1.073 228 E CA -0.266 56.052 56.400 -0.136 0.000 0.894 228 E CB 0.927 30.426 29.700 -0.335 0.000 1.008 228 E HN 0.131 nan 8.360 nan 0.000 0.420 229 V N 0.771 120.626 119.914 -0.099 0.000 3.178 229 V HA 0.608 4.729 4.120 0.000 0.000 0.302 229 V C -1.185 174.932 176.094 0.038 0.000 1.262 229 V CA -1.028 61.281 62.300 0.014 0.000 1.030 229 V CB 2.155 33.994 31.823 0.027 0.000 1.074 229 V HN 0.735 nan 8.190 nan 0.000 0.438 230 A N 1.614 124.491 122.820 0.095 0.000 2.303 230 A HA 0.820 5.140 4.320 0.000 0.000 0.320 230 A C -0.838 176.764 177.584 0.030 0.000 1.192 230 A CA -0.563 51.548 52.037 0.123 0.000 0.821 230 A CB 1.455 20.550 19.000 0.158 0.000 1.188 230 A HN 1.439 nan 8.150 nan 0.000 0.492 231 V N 3.326 123.243 119.914 0.004 0.000 2.407 231 V HA 0.500 4.621 4.120 0.000 0.000 0.291 231 V C -0.270 175.777 176.094 -0.078 0.000 1.018 231 V CA -0.673 61.564 62.300 -0.105 0.000 0.842 231 V CB 1.197 32.808 31.823 -0.353 0.000 0.996 231 V HN 0.854 nan 8.190 nan 0.000 0.426 232 K N 6.704 127.110 120.400 0.010 0.000 2.285 232 K HA 0.520 4.840 4.320 0.000 0.000 0.286 232 K C -0.783 175.851 176.600 0.056 0.000 1.072 232 K CA -0.399 55.924 56.287 0.060 0.000 0.913 232 K CB 0.698 33.239 32.500 0.068 0.000 1.067 232 K HN 0.800 nan 8.250 nan 0.000 0.479 233 I N 6.193 126.757 120.570 -0.009 0.000 2.354 233 I HA 0.210 4.380 4.170 0.000 0.000 0.286 233 I C -0.562 175.615 176.117 0.101 0.000 1.007 233 I CA -0.832 60.476 61.300 0.012 0.000 1.167 233 I CB 0.542 38.419 38.000 -0.206 0.000 1.320 233 I HN 0.435 nan 8.210 nan 0.000 0.458 234 F N 3.330 123.430 119.950 0.249 0.000 2.380 234 F HA 0.279 4.807 4.527 0.000 0.000 0.325 234 F C 1.104 176.975 175.800 0.118 0.000 1.136 234 F CA -0.561 57.580 58.000 0.235 0.000 1.171 234 F CB 0.876 40.055 39.000 0.299 0.000 1.230 234 F HN 0.371 nan 8.300 nan 0.000 0.554 235 S N -0.301 115.546 115.700 0.244 0.000 2.525 235 S HA 0.172 4.642 4.470 0.000 0.000 0.278 235 S C 1.122 175.794 174.600 0.120 0.000 1.234 235 S CA -0.271 58.005 58.200 0.126 0.000 1.058 235 S CB 1.448 64.679 63.200 0.052 0.000 0.983 235 S HN 0.765 nan 8.310 nan 0.000 0.495 236 S N 2.114 117.842 115.700 0.047 0.000 2.408 236 S HA -0.340 4.130 4.470 0.000 0.000 0.241 236 S C 1.989 176.605 174.600 0.027 0.000 1.080 236 S CA 2.098 60.300 58.200 0.004 0.000 1.109 236 S CB -0.575 62.579 63.200 -0.076 0.000 0.966 236 S HN 0.803 nan 8.310 nan 0.000 0.449 237 R N 0.446 120.960 120.500 0.023 0.000 2.139 237 R HA -0.049 4.291 4.340 0.000 0.000 0.243 237 R C 0.758 177.116 176.300 0.097 0.000 1.145 237 R CA 1.556 57.678 56.100 0.038 0.000 0.976 237 R CB -0.105 30.208 30.300 0.022 0.000 0.866 237 R HN 0.438 nan 8.270 nan 0.000 0.449 238 E N 0.558 120.856 120.200 0.164 0.000 2.336 238 E HA -0.046 4.304 4.350 0.000 0.000 0.214 238 E C 0.720 177.486 176.600 0.277 0.000 1.144 238 E CA 0.065 56.615 56.400 0.250 0.000 1.294 238 E CB 0.541 30.462 29.700 0.369 0.000 1.263 238 E HN 0.573 nan 8.360 nan 0.000 0.439 239 E N 0.523 120.840 120.200 0.195 0.000 2.160 239 E HA -0.234 4.116 4.350 0.000 0.000 0.195 239 E C 1.968 178.743 176.600 0.292 0.000 0.991 239 E CA 0.681 57.210 56.400 0.215 0.000 0.810 239 E CB -0.087 29.694 29.700 0.136 0.000 0.742 239 E HN 0.071 nan 8.360 nan 0.000 0.466 240 R N 0.854 121.488 120.500 0.224 0.000 2.081 240 R HA -0.100 4.241 4.340 0.000 0.000 0.235 240 R C 2.361 178.794 176.300 0.223 0.000 1.131 240 R CA 1.765 57.999 56.100 0.223 0.000 0.960 240 R CB -0.136 30.265 30.300 0.168 0.000 0.856 240 R HN 0.156 nan 8.270 nan 0.000 0.436 241 S N 0.151 115.987 115.700 0.226 0.000 2.370 241 S HA -0.197 4.273 4.470 0.000 0.000 0.226 241 S C 1.167 175.798 174.600 0.052 0.000 1.033 241 S CA 1.413 59.745 58.200 0.220 0.000 1.011 241 S CB -0.479 62.968 63.200 0.411 0.000 0.852 241 S HN 0.538 nan 8.310 nan 0.000 0.457 242 W N 2.017 123.092 121.300 -0.376 0.000 2.329 242 W HA -0.223 4.438 4.660 0.000 0.000 0.324 242 W C 1.899 178.264 176.519 -0.256 0.000 1.222 242 W CA 1.413 58.269 57.345 -0.815 0.000 1.270 242 W CB -1.085 27.916 29.460 -0.764 0.000 1.167 242 W HN 0.235 nan 8.180 nan 0.000 0.467 243 F N 1.929 121.669 119.950 -0.351 0.000 2.043 243 F HA -0.322 4.205 4.527 0.000 0.000 0.297 243 F C 2.696 178.248 175.800 -0.414 0.000 1.118 243 F CA 2.931 60.594 58.000 -0.562 0.000 1.202 243 F CB -1.022 37.898 39.000 -0.134 0.000 0.965 243 F HN -0.175 nan 8.300 nan 0.000 0.482 244 R N 0.733 121.078 120.500 -0.258 0.000 2.112 244 R HA -0.244 4.096 4.340 0.000 0.000 0.242 244 R C 2.338 178.436 176.300 -0.336 0.000 1.137 244 R CA 2.196 58.134 56.100 -0.270 0.000 0.944 244 R CB -1.051 29.224 30.300 -0.040 0.000 0.857 244 R HN 0.564 nan 8.270 nan 0.000 0.435 245 E N -0.717 119.339 120.200 -0.240 0.000 2.051 245 E HA -0.143 4.207 4.350 0.000 0.000 0.192 245 E C 1.862 178.347 176.600 -0.192 0.000 0.991 245 E CA 1.265 57.593 56.400 -0.120 0.000 0.799 245 E CB -0.125 29.623 29.700 0.080 0.000 0.748 245 E HN 0.391 nan 8.360 nan 0.000 0.449 246 A N 1.017 123.572 122.820 -0.442 0.000 1.917 246 A HA -0.310 4.010 4.320 0.000 0.000 0.219 246 A C 2.028 179.257 177.584 -0.592 0.000 1.182 246 A CA 2.090 53.802 52.037 -0.542 0.000 0.633 246 A CB -0.758 17.736 19.000 -0.844 0.000 0.819 246 A HN 0.418 nan 8.150 nan 0.000 0.448 247 E N -0.236 119.540 120.200 -0.708 0.000 2.012 247 E HA -0.207 4.143 4.350 0.000 0.000 0.197 247 E C 1.652 177.987 176.600 -0.441 0.000 1.007 247 E CA 1.818 57.834 56.400 -0.640 0.000 0.816 247 E CB -0.399 28.809 29.700 -0.820 0.000 0.762 247 E HN 0.472 nan 8.360 nan 0.000 0.451 248 I N 0.034 120.363 120.570 -0.402 0.000 2.208 248 I HA -0.267 3.903 4.170 0.000 0.000 0.245 248 I C 2.017 177.894 176.117 -0.400 0.000 1.097 248 I CA 1.385 62.466 61.300 -0.365 0.000 1.363 248 I CB -0.461 37.310 38.000 -0.381 0.000 1.051 248 I HN 0.271 nan 8.210 nan 0.000 0.413 249 Y N 0.289 120.317 120.300 -0.454 0.000 2.274 249 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 249 Y C 1.569 177.144 175.900 -0.542 0.000 1.145 249 Y CA 1.047 58.826 58.100 -0.536 0.000 1.203 249 Y CB -0.262 37.645 38.460 -0.922 0.000 0.984 249 Y HN 0.253 nan 8.280 nan 0.000 0.533 250 Q N 0.317 119.864 119.800 -0.422 0.000 2.894 250 Q HA 0.129 4.469 4.340 0.000 0.000 0.358 250 Q C -0.502 175.388 176.000 -0.183 0.000 1.155 250 Q CA -0.037 55.596 55.803 -0.284 0.000 0.960 250 Q CB 0.238 28.802 28.738 -0.290 0.000 1.428 250 Q HN 0.069 nan 8.270 nan 0.000 0.437 251 T N 0.116 114.578 114.554 -0.154 0.000 2.794 251 T HA 0.134 4.484 4.350 0.000 0.000 0.280 251 T C 1.677 176.339 174.700 -0.064 0.000 0.987 251 T CA -0.487 61.542 62.100 -0.119 0.000 0.993 251 T CB 1.622 70.407 68.868 -0.138 0.000 0.939 251 T HN 0.304 nan 8.240 nan 0.000 0.449 252 V N 2.757 122.638 119.914 -0.055 0.000 2.256 252 V HA -0.306 3.814 4.120 0.000 0.000 0.256 252 V C 1.847 177.940 176.094 -0.003 0.000 1.060 252 V CA 1.932 64.214 62.300 -0.030 0.000 1.081 252 V CB -0.910 30.892 31.823 -0.036 0.000 0.709 252 V HN 0.795 nan 8.190 nan 0.000 0.471 253 M N -0.312 119.290 119.600 0.003 0.000 2.501 253 M HA 0.379 4.859 4.480 0.000 0.000 0.261 253 M C 0.950 177.333 176.300 0.138 0.000 1.129 253 M CA -0.070 55.261 55.300 0.053 0.000 1.126 253 M CB -0.520 32.097 32.600 0.029 0.000 1.359 253 M HN 0.549 nan 8.290 nan 0.000 0.471 254 L N 3.022 124.309 121.223 0.107 0.000 2.700 254 L HA 0.014 4.354 4.340 0.000 0.000 0.272 254 L C 0.081 177.033 176.870 0.136 0.000 1.176 254 L CA 1.022 55.971 54.840 0.181 0.000 0.961 254 L CB -0.327 41.743 42.059 0.017 0.000 1.249 254 L HN 0.388 nan 8.230 nan 0.000 0.487 255 R N 2.922 123.501 120.500 0.132 0.000 2.429 255 R HA 0.203 4.543 4.340 0.000 0.000 0.223 255 R C -1.879 174.413 176.300 -0.014 0.000 0.980 255 R CA -0.235 55.905 56.100 0.067 0.000 0.776 255 R CB -0.993 29.350 30.300 0.071 0.000 1.451 255 R HN 0.872 nan 8.270 nan 0.000 0.313 256 H N 0.278 119.205 119.070 -0.239 0.000 2.670 256 H HA 0.354 4.910 4.556 0.000 0.000 0.361 256 H C 0.555 175.793 175.328 -0.151 0.000 1.169 256 H CA -0.520 55.320 56.048 -0.347 0.000 1.198 256 H CB 2.075 31.424 29.762 -0.688 0.000 1.700 256 H HN 0.491 nan 8.280 nan 0.000 0.542 257 E N 1.521 121.350 120.200 -0.618 0.000 2.331 257 E HA -0.166 4.184 4.350 0.000 0.000 0.199 257 E C -0.133 176.347 176.600 -0.199 0.000 1.008 257 E CA 0.746 56.936 56.400 -0.350 0.000 0.843 257 E CB 0.174 29.645 29.700 -0.381 0.000 0.761 257 E HN 0.485 nan 8.360 nan 0.000 0.507 258 N N 0.203 118.834 118.700 -0.115 0.000 2.328 258 N HA 0.208 4.948 4.740 0.000 0.000 0.247 258 N C -0.726 174.847 175.510 0.104 0.000 1.165 258 N CA 0.141 53.232 53.050 0.069 0.000 0.873 258 N CB 0.993 39.597 38.487 0.194 0.000 1.125 258 N HN 0.105 nan 8.380 nan 0.000 0.513 259 I N 1.209 121.834 120.570 0.092 0.000 2.512 259 I HA 0.148 4.318 4.170 0.000 0.000 0.287 259 I C -0.314 175.907 176.117 0.173 0.000 1.069 259 I CA -1.101 60.271 61.300 0.120 0.000 1.056 259 I CB 2.484 40.546 38.000 0.102 0.000 1.229 259 I HN -0.180 nan 8.210 nan 0.000 0.429 260 L N 5.878 127.233 121.223 0.219 0.000 2.795 260 L HA -0.038 4.302 4.340 0.000 0.000 0.290 260 L C 0.868 177.903 176.870 0.276 0.000 1.206 260 L CA 0.683 55.684 54.840 0.267 0.000 0.919 260 L CB -0.101 42.130 42.059 0.287 0.000 1.227 260 L HN 0.745 nan 8.230 nan 0.000 0.483 261 G N 5.718 114.642 108.800 0.206 0.000 2.367 261 G HA2 0.150 4.110 3.960 0.000 0.000 0.280 261 G HA3 0.150 4.110 3.960 0.000 0.000 0.280 261 G C -0.483 174.473 174.900 0.095 0.000 1.175 261 G CA -0.483 44.706 45.100 0.148 0.000 1.001 261 G HN 0.639 nan 8.290 nan 0.000 0.437 262 F N 3.012 122.948 119.950 -0.022 0.000 2.399 262 F HA 0.503 5.030 4.527 0.000 0.000 0.342 262 F C 0.957 176.711 175.800 -0.078 0.000 1.106 262 F CA -0.752 57.162 58.000 -0.143 0.000 1.196 262 F CB 0.966 39.900 39.000 -0.109 0.000 1.163 262 F HN 0.319 nan 8.300 nan 0.000 0.547 263 I N 3.063 123.100 120.570 -0.888 0.000 4.338 263 I HA 0.412 4.582 4.170 0.000 0.000 0.315 263 I C 0.077 175.787 176.117 -0.678 0.000 1.262 263 I CA 0.188 61.141 61.300 -0.578 0.000 1.298 263 I CB 0.477 38.256 38.000 -0.369 0.000 1.257 263 I HN 0.646 nan 8.210 nan 0.000 0.444 264 A N 0.871 123.051 122.820 -1.067 0.000 2.567 264 A HA 0.845 5.165 4.320 0.000 0.000 0.291 264 A C -1.810 175.630 177.584 -0.240 0.000 1.048 264 A CA -0.125 51.618 52.037 -0.489 0.000 0.661 264 A CB 1.008 19.881 19.000 -0.212 0.000 1.288 264 A HN 0.075 nan 8.150 nan 0.000 0.424 265 A N 0.520 123.452 122.820 0.186 0.000 2.449 265 A HA 0.883 5.203 4.320 0.000 0.000 0.302 265 A C -1.227 176.586 177.584 0.381 0.000 1.048 265 A CA 0.092 52.380 52.037 0.417 0.000 0.708 265 A CB 1.677 20.938 19.000 0.435 0.000 1.274 265 A HN 1.486 nan 8.150 nan 0.000 0.410 266 D N 0.400 121.089 120.400 0.482 0.000 2.663 266 D HA 0.492 5.132 4.640 0.000 0.000 0.233 266 D C -1.455 174.906 176.300 0.102 0.000 1.240 266 D CA -0.335 53.816 54.000 0.251 0.000 0.774 266 D CB 1.283 42.121 40.800 0.063 0.000 1.443 266 D HN 0.566 nan 8.370 nan 0.000 0.441 267 N N 1.480 120.157 118.700 -0.038 0.000 2.380 267 N HA 0.553 5.293 4.740 0.000 0.000 0.290 267 N C -0.385 175.005 175.510 -0.199 0.000 1.236 267 N CA -0.679 52.236 53.050 -0.224 0.000 0.780 267 N CB 2.325 40.656 38.487 -0.261 0.000 1.438 267 N HN 0.440 nan 8.380 nan 0.000 0.491 268 K N -0.432 119.843 120.400 -0.209 0.000 3.654 268 K HA 0.204 4.524 4.320 0.000 0.000 0.263 268 K C -0.094 176.451 176.600 -0.092 0.000 1.476 268 K CA -0.479 55.710 56.287 -0.164 0.000 1.369 268 K CB -0.150 32.219 32.500 -0.218 0.000 2.428 268 K HN 0.418 nan 8.250 nan 0.000 0.520 269 D N 1.232 121.597 120.400 -0.057 0.000 1.984 269 D HA 0.043 4.684 4.640 0.000 0.000 0.251 269 D C -0.217 176.090 176.300 0.012 0.000 1.191 269 D CA 0.675 54.674 54.000 -0.001 0.000 0.951 269 D CB 0.146 40.988 40.800 0.069 0.000 1.290 269 D HN 0.174 nan 8.370 nan 0.000 0.517 270 N N -1.704 117.031 118.700 0.058 0.000 2.701 270 N HA 0.393 5.133 4.740 0.000 0.000 0.290 270 N C 0.820 176.369 175.510 0.065 0.000 1.338 270 N CA -0.083 52.994 53.050 0.046 0.000 0.799 270 N CB 0.656 39.169 38.487 0.044 0.000 1.491 270 N HN 0.509 nan 8.380 nan 0.000 0.540 271 G N 0.480 109.299 108.800 0.031 0.000 2.667 271 G HA2 -0.421 3.540 3.960 0.000 0.000 0.379 271 G HA3 -0.421 3.540 3.960 0.000 0.000 0.379 271 G C 0.987 175.862 174.900 -0.042 0.000 1.236 271 G CA 1.925 47.029 45.100 0.006 0.000 0.946 271 G HN 0.536 nan 8.290 nan 0.000 0.573 272 T N -0.020 114.468 114.554 -0.110 0.000 2.881 272 T HA -0.098 4.252 4.350 0.000 0.000 0.270 272 T C 1.549 175.965 174.700 -0.473 0.000 1.068 272 T CA 2.056 63.950 62.100 -0.342 0.000 1.131 272 T CB -0.191 68.362 68.868 -0.526 0.000 0.871 272 T HN 0.463 nan 8.240 nan 0.000 0.479 273 W N 1.972 123.266 121.300 -0.010 0.000 3.305 273 W HA 0.304 4.964 4.660 0.000 0.000 0.392 273 W C 0.444 176.946 176.519 -0.028 0.000 1.121 273 W CA -0.759 56.579 57.345 -0.013 0.000 1.909 273 W CB -0.556 28.895 29.460 -0.014 0.000 1.065 273 W HN -0.103 nan 8.180 nan 0.000 0.714 274 T N 1.698 116.304 114.554 0.087 0.000 2.932 274 T HA 0.047 4.397 4.350 0.000 0.000 0.312 274 T C 0.134 174.841 174.700 0.011 0.000 1.071 274 T CA 0.340 62.449 62.100 0.015 0.000 1.128 274 T CB 0.626 69.463 68.868 -0.051 0.000 0.984 274 T HN 0.046 nan 8.240 nan 0.000 0.549 275 Q N 2.241 122.011 119.800 -0.050 0.000 2.464 275 Q HA 0.392 4.732 4.340 0.000 0.000 0.256 275 Q C -0.927 174.996 176.000 -0.128 0.000 1.020 275 Q CA -0.313 55.478 55.803 -0.019 0.000 0.716 275 Q CB 1.047 29.774 28.738 -0.019 0.000 1.230 275 Q HN 0.523 nan 8.270 nan 0.000 0.494 276 L N 2.026 123.171 121.223 -0.129 0.000 2.276 276 L HA 0.534 4.874 4.340 0.000 0.000 0.286 276 L C -0.685 176.321 176.870 0.227 0.000 1.061 276 L CA -0.546 54.012 54.840 -0.469 0.000 0.807 276 L CB 0.451 41.807 42.059 -1.172 0.000 1.177 276 L HN 0.415 nan 8.230 nan 0.000 0.429 277 W N 3.773 125.071 121.300 -0.003 0.000 2.820 277 W HA 0.725 5.386 4.660 0.000 0.000 0.350 277 W C -0.980 175.853 176.519 0.522 0.000 1.116 277 W CA -0.778 56.739 57.345 0.287 0.000 1.146 277 W CB 1.569 31.114 29.460 0.141 0.000 1.433 277 W HN 0.076 nan 8.180 nan 0.000 0.561 278 L N 1.501 123.107 121.223 0.639 0.000 2.493 278 L HA 0.637 4.977 4.340 0.000 0.000 0.265 278 L C -1.220 175.753 176.870 0.173 0.000 0.954 278 L CA -0.957 54.150 54.840 0.446 0.000 0.844 278 L CB 2.004 44.397 42.059 0.557 0.000 1.302 278 L HN 0.102 nan 8.230 nan 0.000 0.405 279 V N 2.587 122.467 119.914 -0.057 0.000 2.531 279 V HA 0.844 4.964 4.120 0.000 0.000 0.301 279 V C -0.320 175.601 176.094 -0.288 0.000 1.034 279 V CA -0.282 61.941 62.300 -0.129 0.000 0.865 279 V CB 2.037 33.807 31.823 -0.088 0.000 0.995 279 V HN 0.915 nan 8.190 nan 0.000 0.424 280 S N 2.801 118.401 115.700 -0.167 0.000 2.740 280 S HA 0.605 5.075 4.470 0.000 0.000 0.300 280 S C -0.864 173.675 174.600 -0.101 0.000 1.147 280 S CA -1.045 57.056 58.200 -0.165 0.000 0.871 280 S CB 1.769 64.900 63.200 -0.115 0.000 1.173 280 S HN 0.548 nan 8.310 nan 0.000 0.510 281 D N 0.762 121.095 120.400 -0.113 0.000 2.419 281 D HA 0.079 4.719 4.640 0.000 0.000 0.236 281 D C -0.859 175.304 176.300 -0.230 0.000 1.165 281 D CA 0.701 54.593 54.000 -0.179 0.000 0.882 281 D CB 0.117 40.751 40.800 -0.278 0.000 1.201 281 D HN 0.568 nan 8.370 nan 0.000 0.443 282 Y N 2.185 122.290 120.300 -0.325 0.000 2.326 282 Y HA 0.135 4.685 4.550 0.000 0.000 0.337 282 Y C -0.339 175.352 175.900 -0.349 0.000 1.023 282 Y CA -0.408 57.547 58.100 -0.240 0.000 1.143 282 Y CB 0.566 38.964 38.460 -0.103 0.000 1.183 282 Y HN 0.276 nan 8.280 nan 0.000 0.485 283 H N 6.629 125.388 119.070 -0.518 0.000 2.725 283 H HA 0.109 4.665 4.556 0.000 0.000 0.283 283 H C 1.059 175.988 175.328 -0.665 0.000 1.110 283 H CA -0.216 55.571 56.048 -0.434 0.000 1.289 283 H CB 1.211 30.857 29.762 -0.194 0.000 1.400 283 H HN 0.891 nan 8.280 nan 0.000 0.493 284 E N 2.763 122.583 120.200 -0.634 0.000 2.147 284 E HA -0.228 4.122 4.350 0.000 0.000 0.199 284 E C 0.477 176.944 176.600 -0.222 0.000 1.005 284 E CA 1.204 57.315 56.400 -0.482 0.000 0.810 284 E CB 0.208 29.753 29.700 -0.258 0.000 0.736 284 E HN 0.608 nan 8.360 nan 0.000 0.460 285 H N -0.035 119.021 119.070 -0.023 0.000 2.563 285 H HA 0.089 4.645 4.556 0.000 0.000 0.272 285 H C 1.333 176.723 175.328 0.104 0.000 1.005 285 H CA 0.854 56.963 56.048 0.101 0.000 1.171 285 H CB -0.267 29.556 29.762 0.101 0.000 1.351 285 H HN 0.365 nan 8.280 nan 0.000 0.602 286 G N 0.519 109.376 108.800 0.095 0.000 2.601 286 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 286 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 286 G C 0.207 175.169 174.900 0.103 0.000 1.294 286 G CA 0.199 45.355 45.100 0.093 0.000 0.912 286 G HN 0.567 nan 8.290 nan 0.000 0.574 287 S N -0.753 115.022 115.700 0.125 0.000 2.617 287 S HA 0.522 4.992 4.470 0.000 0.000 0.269 287 S C 1.476 176.171 174.600 0.158 0.000 1.292 287 S CA 0.219 58.495 58.200 0.125 0.000 1.010 287 S CB 1.681 64.968 63.200 0.146 0.000 0.944 287 S HN 1.702 nan 8.310 nan 0.000 0.536 288 L N 1.067 122.368 121.223 0.130 0.000 2.043 288 L HA -0.010 4.330 4.340 0.000 0.000 0.212 288 L C 2.012 178.987 176.870 0.176 0.000 1.075 288 L CA 1.780 56.705 54.840 0.142 0.000 0.752 288 L CB -1.340 40.797 42.059 0.130 0.000 0.891 288 L HN 0.874 nan 8.230 nan 0.000 0.432 289 F N 0.283 120.258 119.950 0.040 0.000 2.095 289 F HA -0.278 4.249 4.527 0.000 0.000 0.298 289 F C 2.187 177.887 175.800 -0.168 0.000 1.104 289 F CA 2.163 60.117 58.000 -0.077 0.000 1.232 289 F CB -0.316 38.672 39.000 -0.020 0.000 0.987 289 F HN 0.209 nan 8.300 nan 0.000 0.475 290 D N -0.708 119.778 120.400 0.143 0.000 2.084 290 D HA -0.225 4.415 4.640 0.000 0.000 0.196 290 D C 2.031 178.315 176.300 -0.027 0.000 0.985 290 D CA 1.622 55.639 54.000 0.029 0.000 0.826 290 D CB -1.036 39.862 40.800 0.163 0.000 0.978 290 D HN 0.393 nan 8.370 nan 0.000 0.456 291 Y N 1.220 121.511 120.300 -0.015 0.000 2.069 291 Y HA -0.255 4.295 4.550 0.000 0.000 0.278 291 Y C 2.113 178.019 175.900 0.010 0.000 1.175 291 Y CA 1.334 59.470 58.100 0.060 0.000 1.134 291 Y CB -0.375 38.109 38.460 0.041 0.000 0.965 291 Y HN -0.095 nan 8.280 nan 0.000 0.498 292 L N 0.438 121.676 121.223 0.026 0.000 2.362 292 L HA -0.172 4.168 4.340 0.000 0.000 0.219 292 L C 1.694 178.415 176.870 -0.249 0.000 1.134 292 L CA 1.580 56.376 54.840 -0.074 0.000 0.807 292 L CB -0.978 41.098 42.059 0.029 0.000 0.927 292 L HN 0.342 nan 8.230 nan 0.000 0.447 293 N N -1.423 117.015 118.700 -0.437 0.000 2.405 293 N HA -0.008 4.732 4.740 0.000 0.000 0.175 293 N C 1.524 176.850 175.510 -0.306 0.000 1.051 293 N CA -0.047 52.738 53.050 -0.441 0.000 0.899 293 N CB 0.277 38.391 38.487 -0.622 0.000 1.000 293 N HN 0.104 nan 8.380 nan 0.000 0.451 294 R N 0.019 120.300 120.500 -0.364 0.000 2.509 294 R HA 0.155 4.495 4.340 0.000 0.000 0.300 294 R C -1.088 174.685 176.300 -0.878 0.000 0.985 294 R CA 0.199 55.961 56.100 -0.563 0.000 1.092 294 R CB 0.332 30.259 30.300 -0.622 0.000 1.237 294 R HN 0.101 nan 8.270 nan 0.000 0.546 295 Y N -1.858 118.246 120.300 -0.328 0.000 2.750 295 Y HA 0.232 4.782 4.550 0.000 0.000 0.335 295 Y C -0.205 175.519 175.900 -0.293 0.000 1.252 295 Y CA -0.889 56.988 58.100 -0.372 0.000 1.064 295 Y CB 1.709 39.776 38.460 -0.654 0.000 1.321 295 Y HN -0.097 nan 8.280 nan 0.000 0.451 296 T N -1.063 113.444 114.554 -0.078 0.000 2.907 296 T HA 0.792 5.142 4.350 0.000 0.000 0.292 296 T C -1.574 173.043 174.700 -0.138 0.000 1.043 296 T CA -0.895 61.118 62.100 -0.144 0.000 1.003 296 T CB 1.940 70.606 68.868 -0.336 0.000 1.084 296 T HN 0.570 nan 8.240 nan 0.000 0.483 297 V N 1.693 121.543 119.914 -0.107 0.000 2.914 297 V HA 0.726 4.846 4.120 0.000 0.000 0.314 297 V C 0.696 176.733 176.094 -0.095 0.000 1.084 297 V CA -0.344 61.900 62.300 -0.093 0.000 0.963 297 V CB 2.284 34.083 31.823 -0.040 0.000 1.025 297 V HN 1.414 nan 8.190 nan 0.000 0.432 298 T N 2.431 116.930 114.554 -0.091 0.000 2.663 298 T HA 0.090 4.440 4.350 0.000 0.000 0.325 298 T C 1.192 175.840 174.700 -0.086 0.000 1.059 298 T CA 0.598 62.649 62.100 -0.081 0.000 1.039 298 T CB 0.724 69.547 68.868 -0.074 0.000 0.996 298 T HN 0.516 nan 8.240 nan 0.000 0.539 299 V N 1.152 121.019 119.914 -0.078 0.000 2.358 299 V HA -0.095 4.025 4.120 0.000 0.000 0.246 299 V C 2.900 178.931 176.094 -0.104 0.000 1.047 299 V CA 2.067 64.311 62.300 -0.094 0.000 1.035 299 V CB -1.185 30.593 31.823 -0.074 0.000 0.658 299 V HN 1.026 nan 8.190 nan 0.000 0.452 300 E N 1.469 121.618 120.200 -0.086 0.000 2.012 300 E HA -0.238 4.112 4.350 0.000 0.000 0.197 300 E C 2.314 178.855 176.600 -0.098 0.000 1.007 300 E CA 2.150 58.499 56.400 -0.085 0.000 0.816 300 E CB -0.809 28.850 29.700 -0.068 0.000 0.762 300 E HN 0.469 nan 8.360 nan 0.000 0.451 301 G N 2.048 110.792 108.800 -0.093 0.000 2.513 301 G HA2 -0.358 3.603 3.960 0.000 0.000 0.219 301 G HA3 -0.358 3.603 3.960 0.000 0.000 0.219 301 G C 1.758 176.588 174.900 -0.117 0.000 1.160 301 G CA 1.646 46.688 45.100 -0.096 0.000 0.767 301 G HN 0.431 nan 8.290 nan 0.000 0.571 302 M N 0.077 119.599 119.600 -0.130 0.000 2.108 302 M HA -0.137 4.343 4.480 0.000 0.000 0.257 302 M C 2.476 178.645 176.300 -0.219 0.000 1.071 302 M CA 1.706 56.901 55.300 -0.175 0.000 1.093 302 M CB -0.279 32.199 32.600 -0.205 0.000 1.345 302 M HN 0.338 nan 8.290 nan 0.000 0.403 303 I N -0.178 120.278 120.570 -0.190 0.000 2.202 303 I HA -0.308 3.862 4.170 0.000 0.000 0.242 303 I C 2.379 178.396 176.117 -0.168 0.000 1.091 303 I CA 1.235 62.420 61.300 -0.193 0.000 1.368 303 I CB -0.602 37.312 38.000 -0.144 0.000 1.058 303 I HN 0.291 nan 8.210 nan 0.000 0.410 304 K N 1.047 121.367 120.400 -0.133 0.000 2.000 304 K HA -0.215 4.105 4.320 0.000 0.000 0.218 304 K C 2.132 178.655 176.600 -0.129 0.000 1.053 304 K CA 1.698 57.916 56.287 -0.115 0.000 0.946 304 K CB -0.542 31.894 32.500 -0.106 0.000 0.723 304 K HN 0.254 nan 8.250 nan 0.000 0.446 305 L N 0.433 121.568 121.223 -0.148 0.000 2.021 305 L HA -0.294 4.046 4.340 0.000 0.000 0.215 305 L C 2.671 179.447 176.870 -0.157 0.000 1.074 305 L CA 1.579 56.331 54.840 -0.147 0.000 0.760 305 L CB -0.812 41.160 42.059 -0.144 0.000 0.889 305 L HN 0.327 nan 8.230 nan 0.000 0.433 306 A N -0.210 122.447 122.820 -0.272 0.000 1.877 306 A HA -0.202 4.118 4.320 0.000 0.000 0.216 306 A C 2.277 179.752 177.584 -0.182 0.000 1.186 306 A CA 1.591 53.351 52.037 -0.461 0.000 0.620 306 A CB -0.706 17.819 19.000 -0.793 0.000 0.822 306 A HN 0.397 nan 8.150 nan 0.000 0.443 307 L N 0.723 121.871 121.223 -0.124 0.000 2.056 307 L HA -0.131 4.209 4.340 0.000 0.000 0.207 307 L C 2.687 179.565 176.870 0.013 0.000 1.078 307 L CA 2.865 57.687 54.840 -0.030 0.000 0.749 307 L CB -1.085 40.947 42.059 -0.045 0.000 0.901 307 L HN 0.592 nan 8.230 nan 0.000 0.433 308 S N -0.892 114.800 115.700 -0.013 0.000 2.344 308 S HA -0.221 4.249 4.470 0.000 0.000 0.217 308 S C 1.916 176.546 174.600 0.051 0.000 1.033 308 S CA 1.937 60.143 58.200 0.009 0.000 1.017 308 S CB -1.176 62.004 63.200 -0.035 0.000 0.941 308 S HN 0.490 nan 8.310 nan 0.000 0.430 309 T N 2.904 117.490 114.554 0.053 0.000 2.653 309 T HA -0.137 4.213 4.350 0.000 0.000 0.268 309 T C 2.152 176.921 174.700 0.114 0.000 1.035 309 T CA 1.913 64.073 62.100 0.100 0.000 1.154 309 T CB -1.095 67.874 68.868 0.170 0.000 0.862 309 T HN 0.694 nan 8.240 nan 0.000 0.441 310 A N 1.043 123.956 122.820 0.155 0.000 1.877 310 A HA -0.093 4.227 4.320 0.000 0.000 0.216 310 A C 2.644 180.260 177.584 0.054 0.000 1.186 310 A CA 2.032 54.139 52.037 0.118 0.000 0.620 310 A CB -1.004 18.105 19.000 0.181 0.000 0.822 310 A HN 0.440 nan 8.150 nan 0.000 0.443 311 S N -0.400 115.345 115.700 0.076 0.000 2.374 311 S HA -0.133 4.337 4.470 0.000 0.000 0.227 311 S C 2.012 176.632 174.600 0.032 0.000 1.037 311 S CA 1.369 59.624 58.200 0.091 0.000 1.024 311 S CB -0.683 62.626 63.200 0.181 0.000 0.861 311 S HN 0.797 nan 8.310 nan 0.000 0.456 312 G N 1.251 110.092 108.800 0.067 0.000 2.434 312 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 312 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 312 G C 1.344 176.223 174.900 -0.034 0.000 1.202 312 G CA 0.769 45.890 45.100 0.035 0.000 0.788 312 G HN 0.427 nan 8.290 nan 0.000 0.539 313 L N 1.359 122.547 121.223 -0.058 0.000 2.191 313 L HA 0.138 4.478 4.340 0.000 0.000 0.212 313 L C 2.957 179.639 176.870 -0.313 0.000 1.103 313 L CA 1.841 56.562 54.840 -0.200 0.000 0.769 313 L CB -0.379 41.542 42.059 -0.230 0.000 0.908 313 L HN 0.244 nan 8.230 nan 0.000 0.438 314 A N -2.089 120.635 122.820 -0.159 0.000 2.066 314 A HA -0.209 4.111 4.320 0.000 0.000 0.218 314 A C 2.293 179.833 177.584 -0.073 0.000 1.157 314 A CA 1.314 53.291 52.037 -0.101 0.000 0.670 314 A CB -0.834 18.144 19.000 -0.037 0.000 0.804 314 A HN 0.672 nan 8.150 nan 0.000 0.453 315 H N -1.025 117.912 119.070 -0.222 0.000 2.465 315 H HA 0.058 4.614 4.556 0.000 0.000 0.289 315 H C 1.793 177.040 175.328 -0.136 0.000 1.022 315 H CA 1.258 57.147 56.048 -0.264 0.000 1.340 315 H CB 0.069 29.451 29.762 -0.632 0.000 1.437 315 H HN 0.333 nan 8.280 nan 0.000 0.539 316 L N 0.730 121.943 121.223 -0.016 0.000 2.109 316 L HA -0.104 4.236 4.340 0.000 0.000 0.207 316 L C 2.238 179.174 176.870 0.110 0.000 1.086 316 L CA 1.676 56.532 54.840 0.026 0.000 0.760 316 L CB -0.737 41.340 42.059 0.031 0.000 0.910 316 L HN 0.344 nan 8.230 nan 0.000 0.437 317 H N -1.906 117.166 119.070 0.003 0.000 2.436 317 H HA 0.012 4.568 4.556 0.000 0.000 0.294 317 H C 1.096 176.444 175.328 0.034 0.000 1.048 317 H CA -0.025 56.059 56.048 0.059 0.000 1.353 317 H CB 0.104 29.898 29.762 0.054 0.000 1.414 317 H HN 0.243 nan 8.280 nan 0.000 0.536 318 M N 2.441 122.086 119.600 0.075 0.000 2.252 318 M HA -0.036 4.444 4.480 0.000 0.000 0.348 318 M C -0.061 176.202 176.300 -0.061 0.000 1.334 318 M CA 0.376 55.667 55.300 -0.015 0.000 1.071 318 M CB 0.574 33.115 32.600 -0.098 0.000 1.763 318 M HN 0.154 nan 8.290 nan 0.000 0.452 319 E N 5.186 125.370 120.200 -0.027 0.000 2.204 319 E HA 0.588 4.938 4.350 0.000 0.000 0.276 319 E C -1.580 174.985 176.600 -0.059 0.000 0.974 319 E CA -0.638 55.734 56.400 -0.048 0.000 0.815 319 E CB 1.216 30.903 29.700 -0.021 0.000 1.119 319 E HN 0.778 nan 8.360 nan 0.000 0.393 320 I N 3.805 124.332 120.570 -0.072 0.000 2.730 320 I HA 0.336 4.506 4.170 0.000 0.000 0.298 320 I C -0.532 175.552 176.117 -0.054 0.000 1.089 320 I CA -1.253 60.012 61.300 -0.058 0.000 1.041 320 I CB 2.011 39.975 38.000 -0.061 0.000 1.235 320 I HN 0.374 nan 8.210 nan 0.000 0.423 321 V N 1.411 121.300 119.914 -0.042 0.000 2.881 321 V HA 1.092 5.212 4.120 0.000 0.000 0.316 321 V C 0.298 176.371 176.094 -0.034 0.000 1.070 321 V CA -0.182 62.093 62.300 -0.042 0.000 0.976 321 V CB 0.982 32.782 31.823 -0.038 0.000 1.038 321 V HN 1.131 nan 8.190 nan 0.000 0.446 322 G N 1.378 110.157 108.800 -0.036 0.000 2.298 322 G HA2 0.073 4.033 3.960 0.000 0.000 0.309 322 G HA3 0.073 4.033 3.960 0.000 0.000 0.309 322 G C 0.189 175.070 174.900 -0.031 0.000 1.279 322 G CA 0.117 45.199 45.100 -0.029 0.000 1.042 322 G HN 0.905 nan 8.290 nan 0.000 0.480 323 T N 0.958 115.497 114.554 -0.025 0.000 2.569 323 T HA -0.103 4.247 4.350 0.000 0.000 0.263 323 T C 1.700 176.382 174.700 -0.030 0.000 1.074 323 T CA 2.335 64.420 62.100 -0.025 0.000 1.176 323 T CB -0.425 68.431 68.868 -0.019 0.000 0.863 323 T HN 0.817 nan 8.240 nan 0.000 0.410 324 Q N 1.629 121.412 119.800 -0.027 0.000 3.207 324 Q HA 0.491 4.831 4.340 0.000 0.000 0.335 324 Q C 0.137 176.116 176.000 -0.036 0.000 1.374 324 Q CA -0.670 55.115 55.803 -0.030 0.000 1.023 324 Q CB 0.049 28.775 28.738 -0.020 0.000 1.576 324 Q HN 0.302 nan 8.270 nan 0.000 0.515 325 G N 1.747 110.519 108.800 -0.046 0.000 2.358 325 G HA2 0.082 4.042 3.960 0.000 0.000 0.273 325 G HA3 0.082 4.042 3.960 0.000 0.000 0.273 325 G C -0.711 174.149 174.900 -0.068 0.000 1.215 325 G CA -0.624 44.443 45.100 -0.055 0.000 0.910 325 G HN 0.457 nan 8.290 nan 0.000 0.467 326 K N 4.873 125.230 120.400 -0.071 0.000 2.378 326 K HA 0.181 4.501 4.320 0.000 0.000 0.288 326 K C -1.973 174.567 176.600 -0.101 0.000 1.057 326 K CA -1.411 54.824 56.287 -0.087 0.000 0.971 326 K CB 0.893 33.328 32.500 -0.107 0.000 0.975 326 K HN 0.270 nan 8.250 nan 0.000 0.475 327 P HA 0.041 nan 4.420 nan 0.000 0.274 327 P C -1.007 176.230 177.300 -0.104 0.000 1.237 327 P CA -0.405 62.617 63.100 -0.131 0.000 0.793 327 P CB 0.993 32.603 31.700 -0.149 0.000 0.977 328 A N 3.180 125.939 122.820 -0.102 0.000 2.450 328 A HA 0.432 4.752 4.320 0.000 0.000 0.255 328 A C 0.287 177.918 177.584 0.079 0.000 1.096 328 A CA -0.333 51.707 52.037 0.006 0.000 0.778 328 A CB -0.651 18.389 19.000 0.067 0.000 1.031 328 A HN 0.470 nan 8.150 nan 0.000 0.494 329 I N 1.877 122.562 120.570 0.190 0.000 2.406 329 I HA 0.505 4.676 4.170 0.000 0.000 0.290 329 I C 0.444 176.744 176.117 0.307 0.000 0.999 329 I CA -0.350 61.079 61.300 0.215 0.000 1.124 329 I CB 2.034 40.058 38.000 0.040 0.000 1.289 329 I HN 0.669 nan 8.210 nan 0.000 0.441 330 A N 4.404 127.371 122.820 0.244 0.000 2.276 330 A HA 0.324 4.644 4.320 0.000 0.000 0.316 330 A C 0.600 178.233 177.584 0.081 0.000 1.229 330 A CA -0.321 51.749 52.037 0.054 0.000 0.851 330 A CB 0.173 18.991 19.000 -0.302 0.000 1.165 330 A HN 0.965 nan 8.150 nan 0.000 0.513 331 H N 2.056 121.169 119.070 0.072 0.000 2.270 331 H HA -0.087 4.469 4.556 0.000 0.000 0.299 331 H C 0.873 176.200 175.328 -0.002 0.000 1.077 331 H CA 2.053 58.115 56.048 0.024 0.000 1.294 331 H CB -0.002 29.785 29.762 0.041 0.000 1.371 331 H HN 0.804 nan 8.280 nan 0.000 0.491 332 R N -0.830 119.813 120.500 0.237 0.000 3.840 332 R HA -0.186 4.154 4.340 0.000 0.000 0.464 332 R C -0.674 175.700 176.300 0.124 0.000 0.986 332 R CA 1.115 57.301 56.100 0.143 0.000 1.305 332 R CB -1.931 28.409 30.300 0.066 0.000 1.950 332 R HN 0.538 nan 8.270 nan 0.000 0.526 333 D N 0.189 120.635 120.400 0.076 0.000 3.404 333 D HA 0.229 4.869 4.640 0.000 0.000 0.329 333 D C -0.615 175.485 176.300 -0.332 0.000 1.421 333 D CA -0.202 53.777 54.000 -0.035 0.000 0.742 333 D CB 0.328 41.184 40.800 0.094 0.000 1.290 333 D HN 0.098 nan 8.370 nan 0.000 0.600 334 L N 1.898 122.836 121.223 -0.474 0.000 2.367 334 L HA 0.377 4.717 4.340 0.000 0.000 0.275 334 L C 0.252 176.885 176.870 -0.395 0.000 1.129 334 L CA 0.488 55.013 54.840 -0.525 0.000 0.839 334 L CB 0.415 42.265 42.059 -0.349 0.000 1.133 334 L HN 0.230 nan 8.230 nan 0.000 0.453 335 K N -0.015 120.153 120.400 -0.385 0.000 2.672 335 K HA 0.210 4.530 4.320 0.000 0.000 0.295 335 K C 0.320 176.826 176.600 -0.157 0.000 1.042 335 K CA -0.274 55.665 56.287 -0.580 0.000 0.869 335 K CB 0.883 32.711 32.500 -1.120 0.000 1.541 335 K HN 0.327 nan 8.250 nan 0.000 0.396 336 S N -0.006 115.717 115.700 0.038 0.000 2.423 336 S HA -0.107 4.364 4.470 0.000 0.000 0.231 336 S C 1.081 175.790 174.600 0.182 0.000 1.014 336 S CA 0.828 59.161 58.200 0.221 0.000 0.965 336 S CB -0.426 63.044 63.200 0.451 0.000 0.785 336 S HN 0.581 nan 8.310 nan 0.000 0.495 337 K N 0.931 121.384 120.400 0.089 0.000 2.487 337 K HA 0.209 4.529 4.320 0.000 0.000 0.192 337 K C 0.358 176.973 176.600 0.025 0.000 1.027 337 K CA 0.332 56.644 56.287 0.042 0.000 1.054 337 K CB -0.077 32.369 32.500 -0.090 0.000 0.824 337 K HN 0.283 nan 8.250 nan 0.000 0.510 338 N N 0.247 118.957 118.700 0.015 0.000 2.184 338 N HA 0.178 4.918 4.740 0.000 0.000 0.206 338 N C -0.448 175.106 175.510 0.072 0.000 1.151 338 N CA 0.123 53.197 53.050 0.040 0.000 0.878 338 N CB 0.818 39.323 38.487 0.029 0.000 1.014 338 N HN 0.040 nan 8.380 nan 0.000 0.512 339 I N 1.290 121.898 120.570 0.063 0.000 2.378 339 I HA 0.304 4.474 4.170 0.000 0.000 0.291 339 I C -0.574 175.562 176.117 0.033 0.000 0.992 339 I CA -0.738 60.596 61.300 0.056 0.000 1.154 339 I CB 1.599 39.635 38.000 0.059 0.000 1.315 339 I HN -0.273 nan 8.210 nan 0.000 0.448 340 L N 6.651 127.870 121.223 -0.007 0.000 2.309 340 L HA 0.496 4.836 4.340 0.000 0.000 0.282 340 L C -0.229 176.538 176.870 -0.172 0.000 1.036 340 L CA -0.723 54.084 54.840 -0.055 0.000 0.806 340 L CB 1.975 44.014 42.059 -0.033 0.000 1.220 340 L HN 0.334 nan 8.230 nan 0.000 0.429 341 V N 4.220 124.022 119.914 -0.187 0.000 2.347 341 V HA 0.336 4.456 4.120 0.000 0.000 0.280 341 V C 0.240 176.171 176.094 -0.273 0.000 1.021 341 V CA -0.602 61.515 62.300 -0.305 0.000 0.847 341 V CB 1.130 32.640 31.823 -0.522 0.000 0.990 341 V HN 0.709 nan 8.190 nan 0.000 0.444 342 K N 4.151 124.369 120.400 -0.304 0.000 2.159 342 K HA 0.135 4.455 4.320 0.000 0.000 0.242 342 K C 1.099 177.713 176.600 0.023 0.000 1.043 342 K CA 0.068 56.247 56.287 -0.181 0.000 0.856 342 K CB 0.386 32.779 32.500 -0.177 0.000 1.072 342 K HN 0.647 nan 8.250 nan 0.000 0.514 343 K N 0.896 121.352 120.400 0.093 0.000 2.217 343 K HA -0.099 4.221 4.320 0.000 0.000 0.202 343 K C 0.860 177.512 176.600 0.087 0.000 1.051 343 K CA 1.248 57.635 56.287 0.167 0.000 0.952 343 K CB 0.032 32.581 32.500 0.083 0.000 0.736 343 K HN 0.499 nan 8.250 nan 0.000 0.453 344 N N -0.377 118.323 118.700 0.000 0.000 2.327 344 N HA 0.041 4.781 4.740 0.000 0.000 0.231 344 N C 0.196 175.649 175.510 -0.096 0.000 1.130 344 N CA 0.539 53.566 53.050 -0.039 0.000 0.845 344 N CB 0.379 38.846 38.487 -0.033 0.000 1.073 344 N HN 0.150 nan 8.380 nan 0.000 0.496 345 G N -0.326 108.377 108.800 -0.161 0.000 2.295 345 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 345 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 345 G C -0.481 174.298 174.900 -0.201 0.000 1.055 345 G CA 0.698 45.659 45.100 -0.232 0.000 0.922 345 G HN 0.507 nan 8.290 nan 0.000 0.503 346 T N -0.822 113.614 114.554 -0.197 0.000 2.893 346 T HA 0.600 4.950 4.350 0.000 0.000 0.291 346 T C 0.278 174.865 174.700 -0.189 0.000 1.028 346 T CA -0.268 61.736 62.100 -0.160 0.000 0.995 346 T CB 2.161 70.957 68.868 -0.121 0.000 1.051 346 T HN 0.400 nan 8.240 nan 0.000 0.470 347 C N 1.877 121.091 119.300 -0.143 0.000 2.345 347 C HA 0.911 5.372 4.460 0.000 0.000 0.370 347 C C 0.290 175.221 174.990 -0.097 0.000 1.209 347 C CA -0.741 58.199 59.018 -0.131 0.000 2.133 347 C CB 0.207 27.905 27.740 -0.071 0.000 2.293 347 C HN 1.153 nan 8.230 nan 0.000 0.544 348 C N 1.155 120.407 119.300 -0.081 0.000 2.931 348 C HA 0.581 5.041 4.460 0.000 0.000 0.370 348 C C -0.722 174.289 174.990 0.035 0.000 1.071 348 C CA -0.830 58.175 59.018 -0.021 0.000 1.266 348 C CB -0.933 26.774 27.740 -0.055 0.000 1.691 348 C HN 0.726 nan 8.230 nan 0.000 0.511 349 I N 2.592 123.212 120.570 0.084 0.000 2.938 349 I HA 0.582 4.752 4.170 0.000 0.000 0.285 349 I C 0.840 177.052 176.117 0.158 0.000 1.182 349 I CA 0.789 62.169 61.300 0.134 0.000 1.388 349 I CB 0.421 38.517 38.000 0.160 0.000 1.390 349 I HN 1.185 nan 8.210 nan 0.000 0.600 350 A N 2.808 125.748 122.820 0.201 0.000 2.568 350 A HA 0.506 4.826 4.320 0.000 0.000 0.291 350 A C -0.369 177.333 177.584 0.195 0.000 1.159 350 A CA -0.403 51.763 52.037 0.216 0.000 0.679 350 A CB 1.227 20.332 19.000 0.174 0.000 1.285 350 A HN 0.808 nan 8.150 nan 0.000 0.428 351 D N -0.515 120.001 120.400 0.194 0.000 2.848 351 D HA -0.112 4.528 4.640 0.000 0.000 0.245 351 D C -0.324 175.988 176.300 0.020 0.000 1.122 351 D CA 0.656 54.734 54.000 0.131 0.000 0.769 351 D CB -0.742 40.127 40.800 0.116 0.000 1.025 351 D HN 0.505 nan 8.370 nan 0.000 0.423 352 L N 0.333 121.509 121.223 -0.078 0.000 2.737 352 L HA 0.202 4.542 4.340 0.000 0.000 0.236 352 L C 2.416 179.197 176.870 -0.149 0.000 1.219 352 L CA 0.435 55.087 54.840 -0.314 0.000 1.021 352 L CB 0.070 41.790 42.059 -0.565 0.000 1.291 352 L HN 0.268 nan 8.230 nan 0.000 0.470 353 G N 0.047 108.846 108.800 -0.002 0.000 2.509 353 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 353 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 353 G C 1.387 176.304 174.900 0.029 0.000 1.124 353 G CA 0.366 45.493 45.100 0.044 0.000 0.776 353 G HN 0.377 nan 8.290 nan 0.000 0.547 354 L N 0.068 121.304 121.223 0.022 0.000 2.638 354 L HA 0.378 4.718 4.340 0.000 0.000 0.232 354 L C 1.813 178.659 176.870 -0.040 0.000 1.099 354 L CA -0.299 54.555 54.840 0.023 0.000 0.883 354 L CB 0.004 42.108 42.059 0.074 0.000 1.136 354 L HN 0.185 nan 8.230 nan 0.000 0.492 355 A N 0.909 123.677 122.820 -0.087 0.000 2.639 355 A HA 0.193 4.513 4.320 0.000 0.000 0.229 355 A C -0.033 177.473 177.584 -0.130 0.000 1.062 355 A CA 0.448 52.409 52.037 -0.128 0.000 0.761 355 A CB 0.004 18.881 19.000 -0.206 0.000 0.988 355 A HN 0.045 nan 8.150 nan 0.000 0.510 356 V N 3.010 122.851 119.914 -0.122 0.000 2.656 356 V HA 0.519 4.639 4.120 0.000 0.000 0.307 356 V C 0.185 176.302 176.094 0.039 0.000 1.051 356 V CA -0.742 61.494 62.300 -0.107 0.000 0.893 356 V CB 1.711 33.352 31.823 -0.305 0.000 0.999 356 V HN 0.959 nan 8.190 nan 0.000 0.426 357 R N 1.258 121.748 120.500 -0.015 0.000 2.540 357 R HA 0.630 4.970 4.340 0.000 0.000 0.287 357 R C -1.119 175.084 176.300 -0.162 0.000 0.980 357 R CA -0.847 55.211 56.100 -0.070 0.000 0.966 357 R CB 1.608 31.844 30.300 -0.106 0.000 1.106 357 R HN 0.859 nan 8.270 nan 0.000 0.480 358 H N 0.715 119.471 119.070 -0.523 0.000 2.658 358 H HA 0.203 4.759 4.556 0.000 0.000 0.337 358 H C -1.613 173.467 175.328 -0.413 0.000 1.009 358 H CA -0.865 54.760 56.048 -0.704 0.000 1.231 358 H CB 1.222 29.947 29.762 -1.728 0.000 1.508 358 H HN 0.475 nan 8.280 nan 0.000 0.517 359 D N 2.756 122.744 120.400 -0.686 0.000 2.392 359 D HA 0.135 4.775 4.640 0.000 0.000 0.228 359 D C 0.753 176.667 176.300 -0.643 0.000 1.074 359 D CA -0.105 53.587 54.000 -0.513 0.000 0.838 359 D CB 1.168 41.796 40.800 -0.286 0.000 1.067 359 D HN 0.543 nan 8.370 nan 0.000 0.511 360 S N 2.727 118.107 115.700 -0.533 0.000 2.419 360 S HA -0.172 4.298 4.470 0.000 0.000 0.233 360 S C 1.993 176.479 174.600 -0.191 0.000 1.016 360 S CA 0.589 58.585 58.200 -0.339 0.000 0.974 360 S CB -0.238 62.867 63.200 -0.160 0.000 0.786 360 S HN 0.483 nan 8.310 nan 0.000 0.492 361 A N 1.551 124.269 122.820 -0.171 0.000 2.172 361 A HA 0.123 4.443 4.320 0.000 0.000 0.216 361 A C 1.933 179.460 177.584 -0.096 0.000 1.154 361 A CA 1.393 53.365 52.037 -0.109 0.000 0.701 361 A CB -0.638 18.304 19.000 -0.096 0.000 0.789 361 A HN 0.809 nan 8.150 nan 0.000 0.465 362 T N -5.029 109.451 114.554 -0.123 0.000 3.407 362 T HA 0.247 4.597 4.350 0.000 0.000 0.308 362 T C -0.104 174.550 174.700 -0.077 0.000 0.919 362 T CA 0.394 62.444 62.100 -0.084 0.000 0.960 362 T CB -0.507 68.316 68.868 -0.076 0.000 1.193 362 T HN 0.221 nan 8.240 nan 0.000 0.568 363 D N 2.648 122.982 120.400 -0.111 0.000 2.894 363 D HA -0.146 4.494 4.640 0.000 0.000 0.216 363 D C 0.163 176.475 176.300 0.019 0.000 1.245 363 D CA 1.694 55.680 54.000 -0.023 0.000 0.728 363 D CB -0.951 39.890 40.800 0.070 0.000 0.924 363 D HN 0.830 nan 8.370 nan 0.000 0.395 364 T N -0.986 113.535 114.554 -0.055 0.000 2.916 364 T HA 0.735 5.085 4.350 0.000 0.000 0.292 364 T C -0.151 174.578 174.700 0.048 0.000 1.055 364 T CA -1.113 60.990 62.100 0.005 0.000 1.009 364 T CB 1.639 70.483 68.868 -0.041 0.000 1.118 364 T HN 0.050 nan 8.240 nan 0.000 0.497 365 I N 1.591 122.211 120.570 0.084 0.000 2.530 365 I HA 0.376 4.546 4.170 0.000 0.000 0.297 365 I C 1.010 177.147 176.117 0.033 0.000 1.011 365 I CA -0.773 60.589 61.300 0.104 0.000 1.107 365 I CB 1.855 39.971 38.000 0.194 0.000 1.285 365 I HN 0.886 nan 8.210 nan 0.000 0.436 366 D N 4.124 124.525 120.400 0.001 0.000 2.264 366 D HA -0.068 4.572 4.640 0.000 0.000 0.208 366 D C 0.825 177.122 176.300 -0.005 0.000 0.966 366 D CA 1.202 55.190 54.000 -0.021 0.000 0.864 366 D CB 0.263 41.033 40.800 -0.050 0.000 0.933 366 D HN 0.482 nan 8.370 nan 0.000 0.499 367 I N -3.254 117.313 120.570 -0.005 0.000 4.317 367 I HA 0.671 4.841 4.170 0.000 0.000 0.230 367 I C -0.417 175.714 176.117 0.023 0.000 1.377 367 I CA -1.075 60.225 61.300 -0.000 0.000 1.268 367 I CB 1.322 39.298 38.000 -0.041 0.000 1.507 367 I HN -0.204 nan 8.210 nan 0.000 0.552 368 A N 1.880 124.708 122.820 0.013 0.000 3.277 368 A HA 0.437 4.757 4.320 0.000 0.000 0.281 368 A C -2.679 174.882 177.584 -0.039 0.000 1.179 368 A CA -0.694 51.358 52.037 0.024 0.000 0.879 368 A CB -0.456 18.573 19.000 0.049 0.000 1.374 368 A HN 0.562 nan 8.150 nan 0.000 0.590 369 P HA 0.094 nan 4.420 nan 0.000 0.264 369 P C -0.317 176.904 177.300 -0.131 0.000 1.537 369 P CA 0.418 63.434 63.100 -0.141 0.000 1.189 369 P CB -0.516 31.225 31.700 0.068 0.000 1.687 370 N N 1.965 120.528 118.700 -0.229 0.000 2.238 370 N HA 0.046 4.786 4.740 0.000 0.000 0.222 370 N C -0.012 175.635 175.510 0.229 0.000 1.133 370 N CA -0.384 52.710 53.050 0.074 0.000 0.854 370 N CB 0.179 38.798 38.487 0.220 0.000 1.041 370 N HN 0.573 nan 8.380 nan 0.000 0.510 371 H N -1.198 117.904 119.070 0.053 0.000 3.037 371 H HA 0.253 4.809 4.556 0.000 0.000 0.336 371 H C -1.140 174.224 175.328 0.059 0.000 1.323 371 H CA -0.852 55.224 56.048 0.047 0.000 1.159 371 H CB 1.035 30.823 29.762 0.044 0.000 1.882 371 H HN -0.076 nan 8.280 nan 0.000 0.535 372 R N 1.302 121.887 120.500 0.141 0.000 2.539 372 R HA 0.507 4.848 4.340 0.000 0.000 0.275 372 R C -0.426 175.944 176.300 0.115 0.000 1.077 372 R CA -0.337 55.818 56.100 0.092 0.000 1.097 372 R CB 0.722 31.062 30.300 0.068 0.000 1.018 372 R HN 0.540 nan 8.270 nan 0.000 0.483 373 V N -0.129 119.843 119.914 0.097 0.000 3.182 373 V HA 0.914 5.034 4.120 0.000 0.000 0.308 373 V C 0.021 176.172 176.094 0.095 0.000 1.240 373 V CA -0.074 62.290 62.300 0.106 0.000 1.063 373 V CB 1.037 32.923 31.823 0.105 0.000 1.076 373 V HN 1.167 nan 8.190 nan 0.000 0.446 374 G N 0.502 109.361 108.800 0.099 0.000 2.756 374 G HA2 0.036 3.996 3.960 0.000 0.000 0.678 374 G HA3 0.036 3.996 3.960 0.000 0.000 0.678 374 G C -0.295 174.661 174.900 0.093 0.000 1.349 374 G CA -0.340 44.816 45.100 0.092 0.000 0.847 374 G HN 1.832 nan 8.290 nan 0.000 0.548 375 T N 1.395 116.005 114.554 0.094 0.000 2.784 375 T HA 0.300 4.650 4.350 0.000 0.000 0.291 375 T C 1.710 176.498 174.700 0.146 0.000 0.942 375 T CA 0.591 62.764 62.100 0.122 0.000 1.161 375 T CB 1.126 70.077 68.868 0.137 0.000 0.885 375 T HN 0.700 nan 8.240 nan 0.000 0.534 376 K N 2.365 122.824 120.400 0.098 0.000 2.127 376 K HA -0.182 4.138 4.320 0.000 0.000 0.208 376 K C 2.343 178.960 176.600 0.028 0.000 1.047 376 K CA 1.229 57.548 56.287 0.052 0.000 0.927 376 K CB -0.083 32.431 32.500 0.022 0.000 0.716 376 K HN 0.443 nan 8.250 nan 0.000 0.450 377 R N -0.528 120.015 120.500 0.072 0.000 2.096 377 R HA -0.148 4.192 4.340 0.000 0.000 0.235 377 R C 1.101 177.354 176.300 -0.078 0.000 1.127 377 R CA 1.552 57.635 56.100 -0.029 0.000 0.968 377 R CB -0.060 30.283 30.300 0.072 0.000 0.861 377 R HN 0.275 nan 8.270 nan 0.000 0.440 378 Y N -0.305 120.019 120.300 0.041 0.000 2.457 378 Y HA 0.236 4.787 4.550 0.000 0.000 0.263 378 Y C 0.498 176.496 175.900 0.163 0.000 1.164 378 Y CA -0.223 57.949 58.100 0.120 0.000 1.274 378 Y CB 0.177 38.704 38.460 0.113 0.000 1.097 378 Y HN -0.051 nan 8.280 nan 0.000 0.523 379 M N 0.747 120.459 119.600 0.186 0.000 2.250 379 M HA 0.171 4.651 4.480 0.000 0.000 0.337 379 M C 0.595 176.881 176.300 -0.024 0.000 1.161 379 M CA 0.039 55.390 55.300 0.085 0.000 1.088 379 M CB 0.450 33.059 32.600 0.014 0.000 1.639 379 M HN 0.215 nan 8.290 nan 0.000 0.447 380 A N 4.828 127.566 122.820 -0.137 0.000 2.322 380 A HA 0.410 4.730 4.320 0.000 0.000 0.269 380 A C -1.855 175.448 177.584 -0.468 0.000 1.094 380 A CA -1.561 50.122 52.037 -0.589 0.000 0.807 380 A CB -0.020 18.763 19.000 -0.362 0.000 1.047 380 A HN 0.588 nan 8.150 nan 0.000 0.487 381 P HA -0.263 nan 4.420 nan 0.000 0.218 381 P C 0.840 178.019 177.300 -0.202 0.000 1.165 381 P CA 2.254 65.165 63.100 -0.316 0.000 0.922 381 P CB 0.044 31.584 31.700 -0.268 0.000 0.794 382 E N -1.008 119.080 120.200 -0.185 0.000 2.171 382 E HA -0.139 4.211 4.350 0.000 0.000 0.197 382 E C 1.783 178.313 176.600 -0.117 0.000 0.997 382 E CA 1.220 57.541 56.400 -0.132 0.000 0.810 382 E CB -1.004 28.621 29.700 -0.126 0.000 0.738 382 E HN 0.169 nan 8.360 nan 0.000 0.467 383 V N 0.528 120.370 119.914 -0.120 0.000 2.599 383 V HA -0.098 4.022 4.120 0.000 0.000 0.245 383 V C 2.129 178.182 176.094 -0.068 0.000 1.046 383 V CA 0.859 63.112 62.300 -0.078 0.000 1.065 383 V CB -0.468 31.328 31.823 -0.046 0.000 0.703 383 V HN 0.190 nan 8.190 nan 0.000 0.464 384 L N 1.557 122.723 121.223 -0.094 0.000 1.976 384 L HA -0.202 4.138 4.340 0.000 0.000 0.209 384 L C 2.315 179.146 176.870 -0.066 0.000 1.071 384 L CA 2.345 57.136 54.840 -0.082 0.000 0.746 384 L CB -0.869 41.122 42.059 -0.113 0.000 0.890 384 L HN 0.558 nan 8.230 nan 0.000 0.432 385 D N -1.420 118.936 120.400 -0.074 0.000 2.378 385 D HA -0.177 4.463 4.640 0.000 0.000 0.227 385 D C 0.401 176.670 176.300 -0.052 0.000 1.012 385 D CA 0.150 54.115 54.000 -0.059 0.000 0.905 385 D CB -0.453 40.311 40.800 -0.060 0.000 0.895 385 D HN 0.242 nan 8.370 nan 0.000 0.532 386 D N -0.101 120.267 120.400 -0.055 0.000 3.301 386 D HA -0.212 4.428 4.640 0.000 0.000 0.220 386 D C 0.276 176.543 176.300 -0.055 0.000 1.173 386 D CA 1.018 54.989 54.000 -0.049 0.000 0.974 386 D CB -0.700 40.083 40.800 -0.029 0.000 0.853 386 D HN 0.434 nan 8.370 nan 0.000 0.396 387 S N 2.614 118.271 115.700 -0.072 0.000 3.019 387 S HA 0.071 4.541 4.470 0.000 0.000 0.258 387 S C 1.352 175.891 174.600 -0.103 0.000 1.082 387 S CA -0.006 58.148 58.200 -0.076 0.000 0.836 387 S CB -0.146 63.012 63.200 -0.070 0.000 0.834 387 S HN 0.523 nan 8.310 nan 0.000 0.457 388 I N 3.850 124.348 120.570 -0.120 0.000 3.461 388 I HA -0.218 3.952 4.170 0.000 0.000 0.351 388 I C 0.174 176.167 176.117 -0.207 0.000 1.167 388 I CA 0.766 61.964 61.300 -0.169 0.000 1.677 388 I CB -0.093 37.794 38.000 -0.189 0.000 1.231 388 I HN 0.498 nan 8.210 nan 0.000 0.443 389 N N 7.657 126.223 118.700 -0.224 0.000 2.406 389 N HA 0.012 4.752 4.740 0.000 0.000 0.274 389 N C 1.073 176.385 175.510 -0.330 0.000 1.249 389 N CA -0.612 52.279 53.050 -0.265 0.000 0.951 389 N CB 0.533 38.836 38.487 -0.308 0.000 1.241 389 N HN 0.647 nan 8.380 nan 0.000 0.485 390 M N 2.050 121.486 119.600 -0.274 0.000 2.629 390 M HA -0.129 4.351 4.480 0.000 0.000 0.257 390 M C 1.606 177.828 176.300 -0.130 0.000 1.071 390 M CA 1.106 56.254 55.300 -0.254 0.000 1.077 390 M CB -0.507 32.041 32.600 -0.087 0.000 1.423 390 M HN 0.548 nan 8.290 nan 0.000 0.508 391 K N -0.347 119.954 120.400 -0.166 0.000 2.379 391 K HA 0.011 4.331 4.320 0.000 0.000 0.194 391 K C -0.272 176.383 176.600 0.091 0.000 1.031 391 K CA 0.331 56.582 56.287 -0.060 0.000 1.037 391 K CB 0.376 32.792 32.500 -0.139 0.000 0.824 391 K HN 0.411 nan 8.250 nan 0.000 0.516 392 H N -0.259 118.768 119.070 -0.073 0.000 2.725 392 H HA 0.049 4.605 4.556 0.000 0.000 0.283 392 H C 0.095 175.371 175.328 -0.086 0.000 1.110 392 H CA -0.720 55.293 56.048 -0.058 0.000 1.289 392 H CB 0.781 30.495 29.762 -0.080 0.000 1.400 392 H HN 0.004 nan 8.280 nan 0.000 0.493 393 F N 2.761 122.682 119.950 -0.049 0.000 2.082 393 F HA -0.360 4.167 4.527 0.000 0.000 0.298 393 F C 2.250 178.013 175.800 -0.062 0.000 1.091 393 F CA 1.839 59.806 58.000 -0.054 0.000 1.230 393 F CB 0.119 38.831 39.000 -0.479 0.000 0.983 393 F HN 0.570 nan 8.300 nan 0.000 0.485 394 E N 0.158 120.302 120.200 -0.092 0.000 2.208 394 E HA -0.231 4.119 4.350 0.000 0.000 0.202 394 E C 2.303 178.774 176.600 -0.215 0.000 1.014 394 E CA 1.511 57.818 56.400 -0.154 0.000 0.819 394 E CB -0.471 29.189 29.700 -0.068 0.000 0.735 394 E HN 0.492 nan 8.360 nan 0.000 0.469 395 S N 0.306 115.861 115.700 -0.243 0.000 2.359 395 S HA -0.170 4.300 4.470 0.000 0.000 0.223 395 S C 1.837 176.238 174.600 -0.331 0.000 1.039 395 S CA 1.373 59.387 58.200 -0.309 0.000 1.042 395 S CB -0.655 62.262 63.200 -0.472 0.000 0.915 395 S HN 0.292 nan 8.310 nan 0.000 0.439 396 F N 1.817 121.561 119.950 -0.344 0.000 2.126 396 F HA -0.143 4.384 4.527 0.000 0.000 0.299 396 F C 2.517 178.076 175.800 -0.401 0.000 1.096 396 F CA 1.090 58.850 58.000 -0.399 0.000 1.255 396 F CB -0.273 38.343 39.000 -0.641 0.000 0.997 396 F HN 0.114 nan 8.300 nan 0.000 0.479 397 K N 0.125 120.295 120.400 -0.384 0.000 2.026 397 K HA -0.161 4.159 4.320 0.000 0.000 0.208 397 K C 2.088 178.632 176.600 -0.093 0.000 1.048 397 K CA 1.351 57.361 56.287 -0.461 0.000 0.929 397 K CB -0.272 31.857 32.500 -0.619 0.000 0.713 397 K HN 0.174 nan 8.250 nan 0.000 0.439 398 R N 0.525 120.979 120.500 -0.077 0.000 2.094 398 R HA -0.174 4.166 4.340 0.000 0.000 0.239 398 R C 2.407 178.753 176.300 0.077 0.000 1.137 398 R CA 1.619 57.727 56.100 0.013 0.000 0.943 398 R CB -0.533 29.760 30.300 -0.012 0.000 0.850 398 R HN 0.231 nan 8.270 nan 0.000 0.433 399 A N 1.221 124.071 122.820 0.051 0.000 1.978 399 A HA -0.211 4.109 4.320 0.000 0.000 0.220 399 A C 1.473 179.171 177.584 0.190 0.000 1.170 399 A CA 1.922 54.024 52.037 0.109 0.000 0.636 399 A CB -0.390 18.647 19.000 0.062 0.000 0.810 399 A HN 0.215 nan 8.150 nan 0.000 0.448 400 D N -0.172 120.323 120.400 0.159 0.000 2.178 400 D HA -0.095 4.545 4.640 0.000 0.000 0.202 400 D C 1.810 178.195 176.300 0.143 0.000 0.974 400 D CA 0.722 54.827 54.000 0.175 0.000 0.841 400 D CB -0.171 40.797 40.800 0.280 0.000 0.953 400 D HN 0.338 nan 8.370 nan 0.000 0.478 401 I N 0.286 120.944 120.570 0.146 0.000 2.202 401 I HA -0.248 3.922 4.170 0.000 0.000 0.242 401 I C 2.281 178.441 176.117 0.071 0.000 1.091 401 I CA 0.909 62.245 61.300 0.059 0.000 1.368 401 I CB -1.244 36.790 38.000 0.057 0.000 1.058 401 I HN 0.078 nan 8.210 nan 0.000 0.410 402 Y N 2.278 122.627 120.300 0.081 0.000 2.081 402 Y HA -0.308 4.243 4.550 0.000 0.000 0.280 402 Y C 2.615 178.657 175.900 0.236 0.000 1.163 402 Y CA 2.426 60.636 58.100 0.184 0.000 1.135 402 Y CB -0.434 38.120 38.460 0.157 0.000 0.970 402 Y HN 0.114 nan 8.280 nan 0.000 0.498 403 A N 0.728 123.703 122.820 0.257 0.000 1.940 403 A HA -0.249 4.071 4.320 0.000 0.000 0.219 403 A C 2.484 180.158 177.584 0.151 0.000 1.176 403 A CA 1.874 54.050 52.037 0.232 0.000 0.631 403 A CB -0.972 18.202 19.000 0.290 0.000 0.814 403 A HN 0.712 nan 8.150 nan 0.000 0.446 404 M N -0.230 119.392 119.600 0.037 0.000 2.358 404 M HA -0.100 4.380 4.480 0.000 0.000 0.264 404 M C 1.919 178.101 176.300 -0.196 0.000 1.064 404 M CA 1.554 56.804 55.300 -0.083 0.000 1.093 404 M CB -0.381 32.095 32.600 -0.206 0.000 1.401 404 M HN 0.440 nan 8.290 nan 0.000 0.440 405 G N 0.784 109.506 108.800 -0.129 0.000 2.414 405 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 405 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 405 G C 1.352 176.502 174.900 0.418 0.000 1.188 405 G CA 0.529 45.574 45.100 -0.092 0.000 0.783 405 G HN 0.472 nan 8.290 nan 0.000 0.537 406 L N 0.603 122.109 121.223 0.471 0.000 2.129 406 L HA -0.150 4.190 4.340 0.000 0.000 0.212 406 L C 2.928 180.100 176.870 0.503 0.000 1.087 406 L CA 0.599 55.641 54.840 0.336 0.000 0.757 406 L CB -0.679 41.354 42.059 -0.043 0.000 0.896 406 L HN 0.106 nan 8.230 nan 0.000 0.434 407 V N -0.869 119.326 119.914 0.469 0.000 2.358 407 V HA -0.262 3.858 4.120 0.000 0.000 0.246 407 V C 2.245 178.660 176.094 0.535 0.000 1.047 407 V CA 1.748 64.345 62.300 0.494 0.000 1.035 407 V CB -0.697 31.354 31.823 0.381 0.000 0.658 407 V HN 0.280 nan 8.190 nan 0.000 0.452 408 F N -1.048 119.029 119.950 0.211 0.000 2.161 408 F HA -0.269 4.258 4.527 0.000 0.000 0.300 408 F C 2.307 178.187 175.800 0.134 0.000 1.089 408 F CA 1.724 59.782 58.000 0.098 0.000 1.282 408 F CB -0.293 38.705 39.000 -0.003 0.000 1.010 408 F HN 0.297 nan 8.300 nan 0.000 0.485 409 W N 1.724 123.216 121.300 0.321 0.000 2.392 409 W HA -0.168 4.492 4.660 0.000 0.000 0.279 409 W C 1.967 178.606 176.519 0.199 0.000 1.225 409 W CA 1.515 59.040 57.345 0.300 0.000 1.233 409 W CB -0.216 29.524 29.460 0.466 0.000 1.122 409 W HN 0.014 nan 8.180 nan 0.000 0.561 410 E N -0.182 120.233 120.200 0.359 0.000 2.285 410 E HA -0.132 4.218 4.350 0.000 0.000 0.194 410 E C 1.959 178.575 176.600 0.026 0.000 0.997 410 E CA 1.243 57.727 56.400 0.141 0.000 0.845 410 E CB -0.149 29.792 29.700 0.402 0.000 0.782 410 E HN 0.426 nan 8.360 nan 0.000 0.491 411 I N 0.509 121.094 120.570 0.025 0.000 2.494 411 I HA -0.052 4.118 4.170 0.000 0.000 0.250 411 I C 2.539 178.548 176.117 -0.181 0.000 1.112 411 I CA 0.502 61.770 61.300 -0.053 0.000 1.438 411 I CB -0.257 37.684 38.000 -0.098 0.000 1.111 411 I HN -0.008 nan 8.210 nan 0.000 0.431 412 A N 1.195 123.827 122.820 -0.313 0.000 1.883 412 A HA -0.214 4.106 4.320 0.000 0.000 0.217 412 A C 2.266 179.689 177.584 -0.269 0.000 1.186 412 A CA 1.355 53.044 52.037 -0.580 0.000 0.624 412 A CB -0.683 17.612 19.000 -1.175 0.000 0.822 412 A HN 0.326 nan 8.150 nan 0.000 0.444 413 R N -0.431 119.963 120.500 -0.178 0.000 2.514 413 R HA 0.040 4.380 4.340 0.000 0.000 0.216 413 R C 0.289 176.531 176.300 -0.097 0.000 1.295 413 R CA 0.287 56.326 56.100 -0.100 0.000 1.246 413 R CB -0.219 29.665 30.300 -0.692 0.000 1.057 413 R HN 0.372 nan 8.270 nan 0.000 0.490 414 R N -1.528 118.947 120.500 -0.040 0.000 2.433 414 R HA 0.031 4.371 4.340 0.000 0.000 0.322 414 R C -0.798 175.497 176.300 -0.008 0.000 0.808 414 R CA -0.257 55.841 56.100 -0.003 0.000 1.046 414 R CB -0.039 30.263 30.300 0.004 0.000 1.740 414 R HN 0.107 nan 8.270 nan 0.000 0.490 415 C N 2.764 122.050 119.300 -0.023 0.000 2.520 415 C HA 0.262 4.722 4.460 0.000 0.000 0.369 415 C C 1.202 176.205 174.990 0.020 0.000 1.244 415 C CA 0.064 59.053 59.018 -0.049 0.000 1.677 415 C CB -0.488 27.176 27.740 -0.126 0.000 2.324 415 C HN 0.364 nan 8.230 nan 0.000 0.557 416 S N 6.600 122.293 115.700 -0.012 0.000 2.498 416 S HA 0.316 4.786 4.470 0.000 0.000 0.314 416 S C 0.069 174.690 174.600 0.034 0.000 1.141 416 S CA -0.549 57.669 58.200 0.030 0.000 1.087 416 S CB -0.552 62.553 63.200 -0.158 0.000 1.178 416 S HN 0.704 nan 8.310 nan 0.000 0.533 417 I N 2.751 123.364 120.570 0.072 0.000 2.310 417 I HA 0.632 4.802 4.170 0.000 0.000 0.287 417 I C 1.205 177.354 176.117 0.053 0.000 1.073 417 I CA -0.515 60.813 61.300 0.048 0.000 1.216 417 I CB 0.112 38.144 38.000 0.054 0.000 1.415 417 I HN 0.713 nan 8.210 nan 0.000 0.480 418 G N 4.226 113.050 108.800 0.039 0.000 2.234 418 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 418 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 418 G C 0.899 175.833 174.900 0.056 0.000 0.987 418 G CA 0.036 45.158 45.100 0.037 0.000 0.625 418 G HN 1.697 nan 8.290 nan 0.000 0.532 419 G N -0.584 108.278 108.800 0.104 0.000 2.738 419 G HA2 0.044 4.004 3.960 0.000 0.000 0.195 419 G HA3 0.044 4.004 3.960 0.000 0.000 0.195 419 G C 0.525 175.523 174.900 0.163 0.000 1.001 419 G CA 0.117 45.314 45.100 0.160 0.000 0.759 419 G HN 1.751 nan 8.290 nan 0.000 0.494 420 I N 1.798 122.422 120.570 0.089 0.000 2.293 420 I HA 0.518 4.688 4.170 0.000 0.000 0.299 420 I C 0.041 176.193 176.117 0.059 0.000 1.153 420 I CA -0.664 60.638 61.300 0.004 0.000 1.302 420 I CB -0.452 37.552 38.000 0.007 0.000 1.460 420 I HN 0.297 nan 8.210 nan 0.000 0.552 421 H N 3.611 122.681 119.070 -0.000 0.000 2.689 421 H HA 0.552 5.108 4.556 0.000 0.000 0.346 421 H C -0.935 174.383 175.328 -0.016 0.000 1.037 421 H CA -0.845 55.203 56.048 -0.001 0.000 1.234 421 H CB 1.313 31.071 29.762 -0.007 0.000 1.572 421 H HN 0.554 nan 8.280 nan 0.000 0.524 422 E N 1.752 121.962 120.200 0.016 0.000 3.136 422 E HA -0.000 4.350 4.350 0.000 0.000 0.271 422 E C 0.077 176.681 176.600 0.007 0.000 1.454 422 E CA -0.368 56.008 56.400 -0.040 0.000 1.194 422 E CB 0.511 30.169 29.700 -0.071 0.000 1.175 422 E HN 0.752 nan 8.360 nan 0.000 0.726 423 D N -0.650 119.735 120.400 -0.024 0.000 2.478 423 D HA 0.049 4.689 4.640 0.000 0.000 0.263 423 D C -0.636 175.647 176.300 -0.029 0.000 1.153 423 D CA -0.481 53.523 54.000 0.008 0.000 1.038 423 D CB 0.204 41.010 40.800 0.010 0.000 1.120 423 D HN 0.337 nan 8.370 nan 0.000 0.564 424 Y N -0.282 119.959 120.300 -0.098 0.000 2.301 424 Y HA 0.323 4.873 4.550 0.000 0.000 0.328 424 Y C -0.394 175.428 175.900 -0.130 0.000 1.242 424 Y CA 0.308 58.328 58.100 -0.133 0.000 1.323 424 Y CB 0.820 39.180 38.460 -0.167 0.000 1.266 424 Y HN 0.179 nan 8.280 nan 0.000 0.527 425 Q N 3.920 122.888 119.800 -1.388 0.000 2.479 425 Q HA 0.354 4.694 4.340 0.000 0.000 0.276 425 Q C -1.453 174.072 176.000 -0.792 0.000 0.989 425 Q CA -0.695 54.574 55.803 -0.889 0.000 0.864 425 Q CB 2.188 30.390 28.738 -0.892 0.000 1.444 425 Q HN 0.865 nan 8.270 nan 0.000 0.388 426 L N 1.957 123.091 121.223 -0.149 0.000 2.456 426 L HA 0.468 4.808 4.340 0.000 0.000 0.257 426 L C -1.997 174.965 176.870 0.155 0.000 1.162 426 L CA -1.721 53.227 54.840 0.180 0.000 0.808 426 L CB 0.418 42.679 42.059 0.338 0.000 1.136 426 L HN 0.272 nan 8.230 nan 0.000 0.466 427 P HA 0.078 nan 4.420 nan 0.000 0.271 427 P C -0.870 176.384 177.300 -0.077 0.000 1.218 427 P CA 0.178 63.017 63.100 -0.435 0.000 0.780 427 P CB 0.199 31.613 31.700 -0.476 0.000 0.901 428 Y N -0.469 119.660 120.300 -0.286 0.000 4.899 428 Y HA -0.356 4.194 4.550 0.000 0.000 0.241 428 Y C 1.759 177.660 175.900 0.001 0.000 0.976 428 Y CA 1.210 59.220 58.100 -0.150 0.000 1.952 428 Y CB -3.377 34.965 38.460 -0.196 0.000 1.496 428 Y HN 0.526 nan 8.280 nan 0.000 0.545 429 Y N 0.909 121.211 120.300 0.002 0.000 2.181 429 Y HA -0.351 4.199 4.550 0.000 0.000 0.279 429 Y C 1.766 177.691 175.900 0.042 0.000 1.228 429 Y CA 1.733 59.865 58.100 0.055 0.000 1.164 429 Y CB -0.588 37.919 38.460 0.078 0.000 0.959 429 Y HN 0.401 nan 8.280 nan 0.000 0.521 430 D N -0.615 119.344 120.400 -0.735 0.000 2.395 430 D HA 0.080 4.721 4.640 0.000 0.000 0.213 430 D C 1.049 177.179 176.300 -0.283 0.000 1.110 430 D CA 0.054 53.697 54.000 -0.595 0.000 0.835 430 D CB -0.041 40.211 40.800 -0.914 0.000 0.965 430 D HN 0.553 nan 8.370 nan 0.000 0.505 431 L N -0.214 120.915 121.223 -0.158 0.000 2.966 431 L HA 0.416 4.756 4.340 0.000 0.000 0.262 431 L C -0.681 176.182 176.870 -0.012 0.000 1.165 431 L CA -0.199 54.600 54.840 -0.068 0.000 0.978 431 L CB 1.322 43.364 42.059 -0.029 0.000 1.337 431 L HN 0.002 nan 8.230 nan 0.000 0.563 432 V N -0.350 119.563 119.914 -0.001 0.000 3.012 432 V HA 0.441 4.561 4.120 0.000 0.000 0.307 432 V C -2.008 174.092 176.094 0.010 0.000 1.166 432 V CA -1.379 60.922 62.300 0.001 0.000 0.974 432 V CB 2.479 34.299 31.823 -0.004 0.000 1.040 432 V HN -0.061 nan 8.190 nan 0.000 0.428 433 P HA 0.104 nan 4.420 nan 0.000 0.304 433 P C -0.721 176.604 177.300 0.042 0.000 1.332 433 P CA 0.209 63.320 63.100 0.018 0.000 0.807 433 P CB 0.252 31.958 31.700 0.010 0.000 1.545 434 S N -0.788 114.939 115.700 0.046 0.000 2.621 434 S HA 0.246 4.716 4.470 0.000 0.000 0.302 434 S C -0.471 174.161 174.600 0.052 0.000 1.093 434 S CA -0.441 57.799 58.200 0.066 0.000 1.017 434 S CB -0.047 63.194 63.200 0.068 0.000 1.077 434 S HN 0.619 nan 8.310 nan 0.000 0.517 435 D N 1.943 122.380 120.400 0.061 0.000 2.755 435 D HA -0.105 4.535 4.640 0.000 0.000 0.227 435 D C -2.287 174.034 176.300 0.035 0.000 1.211 435 D CA 0.161 54.192 54.000 0.051 0.000 0.663 435 D CB -0.473 40.353 40.800 0.043 0.000 0.983 435 D HN 0.275 nan 8.370 nan 0.000 0.407 436 P HA 0.014 nan 4.420 nan 0.000 0.265 436 P C -0.003 177.297 177.300 -0.000 0.000 1.187 436 P CA -0.065 63.037 63.100 0.002 0.000 0.766 436 P CB 0.752 32.438 31.700 -0.022 0.000 0.820 437 S N 1.282 116.977 115.700 -0.008 0.000 2.681 437 S HA 0.206 4.676 4.470 0.000 0.000 0.270 437 S C 1.188 175.776 174.600 -0.020 0.000 1.209 437 S CA -0.591 57.605 58.200 -0.006 0.000 0.988 437 S CB 0.392 63.589 63.200 -0.006 0.000 1.006 437 S HN 0.125 nan 8.310 nan 0.000 0.558 438 V N 1.104 121.009 119.914 -0.015 0.000 2.323 438 V HA -0.101 4.020 4.120 0.000 0.000 0.244 438 V C 2.784 178.856 176.094 -0.037 0.000 1.041 438 V CA 2.194 64.479 62.300 -0.025 0.000 1.025 438 V CB -1.244 30.572 31.823 -0.012 0.000 0.656 438 V HN 1.051 nan 8.190 nan 0.000 0.451 439 E N 0.080 120.263 120.200 -0.028 0.000 2.209 439 E HA -0.259 4.091 4.350 0.000 0.000 0.196 439 E C 2.085 178.662 176.600 -0.039 0.000 0.993 439 E CA 1.461 57.843 56.400 -0.030 0.000 0.819 439 E CB -0.003 29.684 29.700 -0.021 0.000 0.745 439 E HN 0.713 nan 8.360 nan 0.000 0.477 440 E N -0.147 120.029 120.200 -0.041 0.000 2.015 440 E HA -0.189 4.161 4.350 0.000 0.000 0.191 440 E C 2.211 178.765 176.600 -0.076 0.000 0.991 440 E CA 1.227 57.598 56.400 -0.049 0.000 0.802 440 E CB -0.085 29.590 29.700 -0.042 0.000 0.759 440 E HN 0.345 nan 8.360 nan 0.000 0.447 441 M N 0.423 119.961 119.600 -0.103 0.000 2.080 441 M HA -0.163 4.317 4.480 0.000 0.000 0.260 441 M C 2.339 178.558 176.300 -0.135 0.000 1.068 441 M CA 1.401 56.601 55.300 -0.167 0.000 1.109 441 M CB -1.070 31.413 32.600 -0.193 0.000 1.342 441 M HN 0.047 nan 8.290 nan 0.000 0.405 442 R N 0.395 120.835 120.500 -0.100 0.000 2.133 442 R HA -0.238 4.102 4.340 0.000 0.000 0.247 442 R C 2.162 178.421 176.300 -0.068 0.000 1.151 442 R CA 1.930 57.981 56.100 -0.081 0.000 0.971 442 R CB -0.024 30.240 30.300 -0.060 0.000 0.866 442 R HN 0.121 nan 8.270 nan 0.000 0.447 443 K N -0.262 120.101 120.400 -0.062 0.000 1.965 443 K HA -0.074 4.246 4.320 0.000 0.000 0.214 443 K C 1.853 178.426 176.600 -0.046 0.000 1.042 443 K CA 1.898 58.157 56.287 -0.046 0.000 0.950 443 K CB -0.487 31.989 32.500 -0.040 0.000 0.733 443 K HN 0.021 nan 8.250 nan 0.000 0.441 444 V N 0.138 120.020 119.914 -0.053 0.000 2.324 444 V HA -0.252 3.868 4.120 0.000 0.000 0.250 444 V C 2.274 178.356 176.094 -0.020 0.000 1.060 444 V CA 1.991 64.272 62.300 -0.031 0.000 1.042 444 V CB -0.554 31.251 31.823 -0.030 0.000 0.650 444 V HN 0.165 nan 8.190 nan 0.000 0.450 445 V N -1.395 118.477 119.914 -0.070 0.000 2.341 445 V HA -0.124 3.996 4.120 0.000 0.000 0.240 445 V C 2.392 178.458 176.094 -0.047 0.000 1.035 445 V CA 1.901 64.168 62.300 -0.055 0.000 1.033 445 V CB -0.203 31.537 31.823 -0.139 0.000 0.678 445 V HN 0.599 nan 8.190 nan 0.000 0.464 446 C N -0.277 118.981 119.300 -0.069 0.000 2.448 446 C HA 0.006 4.466 4.460 0.000 0.000 0.280 446 C C 2.495 177.465 174.990 -0.034 0.000 1.398 446 C CA 0.260 59.244 59.018 -0.056 0.000 1.774 446 C CB -0.803 26.895 27.740 -0.069 0.000 1.888 446 C HN 0.573 nan 8.230 nan 0.000 0.519 447 E N 0.888 121.070 120.200 -0.030 0.000 2.067 447 E HA -0.043 4.307 4.350 0.000 0.000 0.194 447 E C 1.738 178.331 176.600 -0.011 0.000 0.950 447 E CA 0.621 57.009 56.400 -0.020 0.000 0.872 447 E CB -0.695 28.991 29.700 -0.023 0.000 0.877 447 E HN 0.619 nan 8.360 nan 0.000 0.470 448 Q N 1.367 121.161 119.800 -0.010 0.000 2.491 448 Q HA 0.022 4.362 4.340 0.000 0.000 0.214 448 Q C -0.522 175.482 176.000 0.008 0.000 0.970 448 Q CA 0.063 55.864 55.803 -0.003 0.000 0.960 448 Q CB -0.327 28.408 28.738 -0.006 0.000 0.996 448 Q HN 0.128 nan 8.270 nan 0.000 0.524 449 K N 0.952 121.359 120.400 0.011 0.000 3.903 449 K HA -0.219 4.101 4.320 0.000 0.000 0.275 449 K C -0.837 175.786 176.600 0.038 0.000 0.825 449 K CA 0.428 56.732 56.287 0.029 0.000 0.684 449 K CB -1.705 30.817 32.500 0.037 0.000 1.707 449 K HN 0.288 nan 8.250 nan 0.000 0.435 450 L N 0.908 122.152 121.223 0.036 0.000 2.322 450 L HA 0.504 4.844 4.340 0.000 0.000 0.279 450 L C 0.351 177.216 176.870 -0.008 0.000 1.036 450 L CA -0.904 53.944 54.840 0.014 0.000 0.807 450 L CB 1.333 43.400 42.059 0.013 0.000 1.226 450 L HN 0.129 nan 8.230 nan 0.000 0.433 451 R N 1.639 122.040 120.500 -0.166 0.000 2.837 451 R HA 0.583 4.923 4.340 0.000 0.000 0.271 451 R C -2.520 173.331 176.300 -0.749 0.000 0.993 451 R CA -2.269 53.536 56.100 -0.493 0.000 0.931 451 R CB 1.009 31.088 30.300 -0.367 0.000 1.206 451 R HN 0.207 nan 8.270 nan 0.000 0.474 452 P HA -0.066 nan 4.420 nan 0.000 0.269 452 P C -0.794 176.250 177.300 -0.427 0.000 1.200 452 P CA 0.069 62.433 63.100 -1.227 0.000 0.779 452 P CB 0.413 30.813 31.700 -2.166 0.000 0.841 453 N N 1.578 120.235 118.700 -0.072 0.000 2.458 453 N HA 0.176 4.916 4.740 0.000 0.000 0.270 453 N C -0.789 174.912 175.510 0.318 0.000 1.102 453 N CA -0.130 52.997 53.050 0.128 0.000 0.967 453 N CB -0.090 38.454 38.487 0.095 0.000 1.078 453 N HN 0.197 nan 8.380 nan 0.000 0.471 454 I N 4.493 125.202 120.570 0.231 0.000 2.287 454 I HA 0.310 4.480 4.170 0.000 0.000 0.290 454 I C -1.855 174.162 176.117 -0.168 0.000 1.069 454 I CA -2.005 59.399 61.300 0.174 0.000 1.237 454 I CB 0.812 39.038 38.000 0.377 0.000 1.418 454 I HN 0.408 nan 8.210 nan 0.000 0.481 455 P HA 0.047 nan 4.420 nan 0.000 0.269 455 P C -0.018 177.051 177.300 -0.384 0.000 1.211 455 P CA 0.189 62.903 63.100 -0.643 0.000 0.781 455 P CB 0.676 31.673 31.700 -1.173 0.000 0.877 456 N N 0.181 118.748 118.700 -0.221 0.000 2.395 456 N HA -0.021 4.719 4.740 0.000 0.000 0.175 456 N C 1.432 176.918 175.510 -0.040 0.000 1.029 456 N CA 0.315 53.319 53.050 -0.078 0.000 0.897 456 N CB -0.155 38.304 38.487 -0.046 0.000 0.991 456 N HN 0.349 nan 8.380 nan 0.000 0.441 457 R N -0.002 120.435 120.500 -0.106 0.000 2.139 457 R HA -0.108 4.232 4.340 0.000 0.000 0.243 457 R C -0.034 176.353 176.300 0.146 0.000 1.145 457 R CA 0.786 56.880 56.100 -0.010 0.000 0.976 457 R CB -0.425 29.848 30.300 -0.045 0.000 0.866 457 R HN 0.255 nan 8.270 nan 0.000 0.449 458 W N 2.280 123.576 121.300 -0.005 0.000 1.319 458 W HA 0.083 4.743 4.660 0.000 0.000 0.506 458 W C 0.460 176.978 176.519 -0.002 0.000 0.626 458 W CA -0.031 57.308 57.345 -0.009 0.000 2.268 458 W CB -0.429 29.026 29.460 -0.008 0.000 1.536 458 W HN 0.280 nan 8.180 nan 0.000 0.199 459 Q N -1.243 118.671 119.800 0.189 0.000 1.784 459 Q HA -0.031 4.310 4.340 0.000 0.000 0.191 459 Q C 1.866 177.911 176.000 0.074 0.000 0.694 459 Q CA 0.218 56.087 55.803 0.110 0.000 0.794 459 Q CB -0.312 28.478 28.738 0.086 0.000 1.209 459 Q HN 0.082 nan 8.270 nan 0.000 0.406 460 S N 1.312 117.061 115.700 0.082 0.000 2.372 460 S HA -0.136 4.334 4.470 0.000 0.000 0.227 460 S C 1.384 176.005 174.600 0.036 0.000 1.044 460 S CA 1.588 59.821 58.200 0.055 0.000 1.050 460 S CB -0.317 62.920 63.200 0.063 0.000 0.901 460 S HN 0.654 nan 8.310 nan 0.000 0.447 461 C N -0.477 118.842 119.300 0.032 0.000 2.971 461 C HA 0.752 5.212 4.460 0.000 0.000 0.310 461 C C 1.243 176.233 174.990 0.001 0.000 1.285 461 C CA -0.980 58.043 59.018 0.008 0.000 1.593 461 C CB 1.546 29.281 27.740 -0.008 0.000 2.076 461 C HN 0.216 nan 8.230 nan 0.000 0.472 462 E N 1.207 121.401 120.200 -0.010 0.000 2.051 462 E HA -0.019 4.331 4.350 0.000 0.000 0.192 462 E C 2.161 178.738 176.600 -0.039 0.000 0.991 462 E CA 2.344 58.735 56.400 -0.015 0.000 0.799 462 E CB -0.524 29.166 29.700 -0.017 0.000 0.748 462 E HN 0.874 nan 8.360 nan 0.000 0.449 463 A N 1.009 123.794 122.820 -0.059 0.000 1.893 463 A HA -0.282 4.038 4.320 0.000 0.000 0.222 463 A C 2.138 179.639 177.584 -0.138 0.000 1.309 463 A CA 2.130 54.107 52.037 -0.100 0.000 0.681 463 A CB -1.161 17.773 19.000 -0.111 0.000 0.842 463 A HN 0.359 nan 8.150 nan 0.000 0.468 464 L N -0.863 120.273 121.223 -0.145 0.000 2.083 464 L HA -0.143 4.197 4.340 0.000 0.000 0.209 464 L C 2.643 179.458 176.870 -0.092 0.000 1.083 464 L CA 2.198 56.909 54.840 -0.215 0.000 0.752 464 L CB -1.282 40.683 42.059 -0.156 0.000 0.899 464 L HN 0.585 nan 8.230 nan 0.000 0.433 465 R N -0.295 120.196 120.500 -0.015 0.000 2.092 465 R HA -0.112 4.229 4.340 0.000 0.000 0.231 465 R C 2.178 178.474 176.300 -0.008 0.000 1.119 465 R CA 1.169 57.283 56.100 0.023 0.000 0.970 465 R CB 0.129 30.447 30.300 0.029 0.000 0.864 465 R HN 0.201 nan 8.270 nan 0.000 0.440 466 V N 1.128 121.018 119.914 -0.040 0.000 2.270 466 V HA -0.285 3.835 4.120 0.000 0.000 0.245 466 V C 2.588 178.648 176.094 -0.058 0.000 1.043 466 V CA 1.568 63.843 62.300 -0.043 0.000 1.014 466 V CB -0.444 31.347 31.823 -0.053 0.000 0.645 466 V HN 0.291 nan 8.190 nan 0.000 0.447 467 M N 0.432 119.968 119.600 -0.107 0.000 2.065 467 M HA -0.170 4.310 4.480 0.000 0.000 0.259 467 M C 2.550 178.791 176.300 -0.098 0.000 1.071 467 M CA 2.448 57.673 55.300 -0.126 0.000 1.109 467 M CB -1.554 30.879 32.600 -0.278 0.000 1.313 467 M HN 0.412 nan 8.290 nan 0.000 0.408 468 A N 0.245 123.019 122.820 -0.078 0.000 1.997 468 A HA -0.264 4.056 4.320 0.000 0.000 0.221 468 A C 2.214 179.781 177.584 -0.029 0.000 1.172 468 A CA 2.429 54.489 52.037 0.038 0.000 0.645 468 A CB -0.680 18.436 19.000 0.194 0.000 0.813 468 A HN 0.440 nan 8.150 nan 0.000 0.454 469 K N 0.359 120.737 120.400 -0.036 0.000 1.973 469 K HA -0.068 4.253 4.320 0.000 0.000 0.212 469 K C 1.625 178.147 176.600 -0.130 0.000 1.047 469 K CA 1.991 58.249 56.287 -0.048 0.000 0.937 469 K CB -0.670 31.817 32.500 -0.021 0.000 0.721 469 K HN 0.485 nan 8.250 nan 0.000 0.440 470 I N 0.598 121.092 120.570 -0.126 0.000 2.194 470 I HA -0.372 3.798 4.170 0.000 0.000 0.246 470 I C 2.484 178.358 176.117 -0.406 0.000 1.093 470 I CA 1.674 62.864 61.300 -0.184 0.000 1.355 470 I CB -0.445 37.523 38.000 -0.054 0.000 1.046 470 I HN 0.239 nan 8.210 nan 0.000 0.413 471 M N 0.368 119.663 119.600 -0.510 0.000 2.163 471 M HA -0.265 4.215 4.480 0.000 0.000 0.258 471 M C 2.601 178.122 176.300 -1.298 0.000 1.071 471 M CA 2.111 56.713 55.300 -1.164 0.000 1.093 471 M CB -0.664 31.203 32.600 -1.221 0.000 1.285 471 M HN 0.141 nan 8.290 nan 0.000 0.420 472 R N 0.173 120.257 120.500 -0.692 0.000 2.096 472 R HA -0.144 4.196 4.340 0.000 0.000 0.240 472 R C 1.894 177.740 176.300 -0.758 0.000 1.139 472 R CA 1.298 57.170 56.100 -0.381 0.000 0.952 472 R CB -0.679 29.566 30.300 -0.091 0.000 0.854 472 R HN 0.448 nan 8.270 nan 0.000 0.436 473 E N 0.103 119.901 120.200 -0.670 0.000 2.396 473 E HA -0.168 4.182 4.350 0.000 0.000 0.200 473 E C 1.624 177.803 176.600 -0.701 0.000 1.023 473 E CA 0.904 56.868 56.400 -0.727 0.000 0.857 473 E CB -0.039 29.498 29.700 -0.271 0.000 0.775 473 E HN 0.455 nan 8.360 nan 0.000 0.525 474 C N -1.164 117.748 119.300 -0.647 0.000 2.800 474 C HA 0.104 4.564 4.460 0.000 0.000 0.379 474 C C 1.875 176.830 174.990 -0.059 0.000 1.304 474 C CA -0.732 58.067 59.018 -0.365 0.000 1.960 474 C CB -0.626 26.840 27.740 -0.456 0.000 2.599 474 C HN 0.477 nan 8.230 nan 0.000 0.578 475 W N 0.897 122.085 121.300 -0.186 0.000 3.077 475 W HA 0.230 4.890 4.660 0.000 0.000 0.245 475 W C 0.635 177.254 176.519 0.167 0.000 1.316 475 W CA -1.073 56.302 57.345 0.049 0.000 1.537 475 W CB -1.657 27.796 29.460 -0.012 0.000 1.131 475 W HN 0.426 nan 8.180 nan 0.000 0.695 476 Y N 0.549 121.028 120.300 0.298 0.000 2.903 476 Y HA -0.041 4.509 4.550 0.000 0.000 0.338 476 Y C 1.882 177.877 175.900 0.158 0.000 1.265 476 Y CA 0.092 58.303 58.100 0.185 0.000 1.532 476 Y CB 0.492 39.020 38.460 0.113 0.000 1.293 476 Y HN -0.088 nan 8.280 nan 0.000 0.609 477 A N 3.026 126.012 122.820 0.277 0.000 1.858 477 A HA -0.211 4.109 4.320 0.000 0.000 0.216 477 A C 1.229 178.870 177.584 0.095 0.000 1.190 477 A CA 1.206 53.323 52.037 0.133 0.000 0.617 477 A CB -0.366 18.683 19.000 0.082 0.000 0.827 477 A HN 0.763 nan 8.150 nan 0.000 0.443 478 N N 0.742 119.499 118.700 0.096 0.000 2.405 478 N HA 0.175 4.915 4.740 0.000 0.000 0.260 478 N C 1.124 176.696 175.510 0.103 0.000 1.152 478 N CA 0.662 53.746 53.050 0.057 0.000 0.948 478 N CB 1.079 39.576 38.487 0.016 0.000 1.111 478 N HN 0.187 nan 8.380 nan 0.000 0.485 479 G N 3.365 112.205 108.800 0.067 0.000 2.440 479 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 479 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 479 G C 1.316 176.265 174.900 0.081 0.000 1.154 479 G CA 0.967 46.115 45.100 0.079 0.000 0.767 479 G HN 0.716 nan 8.290 nan 0.000 0.552 480 A N 0.582 123.429 122.820 0.046 0.000 2.194 480 A HA 0.287 4.607 4.320 0.000 0.000 0.220 480 A C 2.459 180.078 177.584 0.058 0.000 1.162 480 A CA 2.071 54.130 52.037 0.037 0.000 0.674 480 A CB -0.337 18.673 19.000 0.016 0.000 0.789 480 A HN 0.858 nan 8.150 nan 0.000 0.470 481 A N -0.931 121.946 122.820 0.096 0.000 2.267 481 A HA 0.291 4.611 4.320 0.000 0.000 0.213 481 A C 1.169 178.945 177.584 0.320 0.000 1.192 481 A CA -0.363 51.745 52.037 0.118 0.000 0.851 481 A CB 0.052 19.036 19.000 -0.027 0.000 0.881 481 A HN 0.510 nan 8.150 nan 0.000 0.494 482 R N -0.258 120.414 120.500 0.286 0.000 2.707 482 R HA 0.445 4.785 4.340 0.000 0.000 0.270 482 R C 0.047 176.414 176.300 0.113 0.000 1.083 482 R CA -0.476 55.751 56.100 0.211 0.000 1.182 482 R CB 0.376 30.750 30.300 0.124 0.000 1.084 482 R HN 0.280 nan 8.270 nan 0.000 0.528 483 L N 0.298 121.542 121.223 0.034 0.000 2.425 483 L HA 0.161 4.501 4.340 0.000 0.000 0.225 483 L C 0.881 177.768 176.870 0.028 0.000 1.222 483 L CA 0.077 54.931 54.840 0.023 0.000 0.832 483 L CB 0.158 42.202 42.059 -0.026 0.000 1.238 483 L HN 0.771 nan 8.230 nan 0.000 0.533 484 T N -3.650 110.922 114.554 0.030 0.000 2.924 484 T HA 0.525 4.875 4.350 0.000 0.000 0.291 484 T C 0.630 175.354 174.700 0.039 0.000 1.045 484 T CA -0.252 61.881 62.100 0.055 0.000 1.015 484 T CB 1.871 70.776 68.868 0.061 0.000 1.103 484 T HN 0.583 nan 8.240 nan 0.000 0.496 485 A N 1.419 124.277 122.820 0.063 0.000 1.908 485 A HA -0.005 4.315 4.320 0.000 0.000 0.218 485 A C 2.161 179.750 177.584 0.008 0.000 1.181 485 A CA 1.467 53.502 52.037 -0.003 0.000 0.627 485 A CB -1.081 17.868 19.000 -0.086 0.000 0.818 485 A HN 0.902 nan 8.150 nan 0.000 0.445 486 L N -1.017 120.224 121.223 0.031 0.000 1.989 486 L HA -0.240 4.100 4.340 0.000 0.000 0.211 486 L C 2.747 179.633 176.870 0.026 0.000 1.071 486 L CA 2.523 57.380 54.840 0.028 0.000 0.749 486 L CB -0.427 41.653 42.059 0.036 0.000 0.890 486 L HN 0.468 nan 8.230 nan 0.000 0.431 487 R N 0.556 121.073 120.500 0.027 0.000 2.096 487 R HA -0.190 4.150 4.340 0.000 0.000 0.240 487 R C 2.044 178.356 176.300 0.020 0.000 1.139 487 R CA 2.018 58.132 56.100 0.023 0.000 0.952 487 R CB -0.828 29.486 30.300 0.023 0.000 0.854 487 R HN 0.506 nan 8.270 nan 0.000 0.436 488 I N 0.471 121.051 120.570 0.016 0.000 2.252 488 I HA -0.251 3.919 4.170 0.000 0.000 0.245 488 I C 2.493 178.640 176.117 0.050 0.000 1.102 488 I CA 1.557 62.873 61.300 0.027 0.000 1.385 488 I CB -0.446 37.561 38.000 0.011 0.000 1.064 488 I HN 0.267 nan 8.210 nan 0.000 0.414 489 K N 1.655 122.082 120.400 0.045 0.000 2.103 489 K HA -0.265 4.055 4.320 0.000 0.000 0.207 489 K C 2.167 178.788 176.600 0.035 0.000 1.048 489 K CA 1.695 58.011 56.287 0.048 0.000 0.930 489 K CB 0.003 32.528 32.500 0.041 0.000 0.716 489 K HN 0.115 nan 8.250 nan 0.000 0.444 490 K N 0.028 120.445 120.400 0.028 0.000 2.001 490 K HA -0.132 4.188 4.320 0.000 0.000 0.208 490 K C 2.211 178.821 176.600 0.016 0.000 1.048 490 K CA 2.016 58.316 56.287 0.022 0.000 0.932 490 K CB -0.330 32.182 32.500 0.020 0.000 0.715 490 K HN 0.316 nan 8.250 nan 0.000 0.437 491 T N -0.204 114.360 114.554 0.017 0.000 2.821 491 T HA -0.139 4.211 4.350 0.000 0.000 0.267 491 T C 1.827 176.530 174.700 0.004 0.000 1.046 491 T CA 1.138 63.244 62.100 0.010 0.000 1.139 491 T CB -0.192 68.682 68.868 0.010 0.000 0.871 491 T HN 0.153 nan 8.240 nan 0.000 0.454 492 L N 1.242 122.472 121.223 0.013 0.000 2.141 492 L HA 0.149 4.489 4.340 0.000 0.000 0.209 492 L C 2.927 179.788 176.870 -0.014 0.000 1.094 492 L CA 1.592 56.430 54.840 -0.004 0.000 0.763 492 L CB -0.912 41.156 42.059 0.016 0.000 0.908 492 L HN 0.369 nan 8.230 nan 0.000 0.437 493 S N -1.441 114.259 115.700 -0.000 0.000 2.383 493 S HA -0.201 4.269 4.470 0.000 0.000 0.227 493 S C 1.923 176.518 174.600 -0.008 0.000 1.026 493 S CA 1.266 59.465 58.200 -0.002 0.000 0.981 493 S CB -0.005 63.200 63.200 0.010 0.000 0.818 493 S HN 0.556 nan 8.310 nan 0.000 0.472 494 Q N 0.175 119.971 119.800 -0.006 0.000 1.990 494 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 494 Q C 2.191 178.181 176.000 -0.016 0.000 0.980 494 Q CA 1.571 57.369 55.803 -0.008 0.000 0.832 494 Q CB -0.417 28.318 28.738 -0.005 0.000 0.897 494 Q HN 0.438 nan 8.270 nan 0.000 0.427 495 L N 0.598 121.808 121.223 -0.022 0.000 2.034 495 L HA -0.291 4.049 4.340 0.000 0.000 0.217 495 L C 2.312 179.159 176.870 -0.038 0.000 1.077 495 L CA 2.362 57.182 54.840 -0.033 0.000 0.769 495 L CB -1.199 40.832 42.059 -0.046 0.000 0.890 495 L HN 0.171 nan 8.230 nan 0.000 0.435 496 S N -1.151 114.525 115.700 -0.040 0.000 2.348 496 S HA -0.295 4.175 4.470 0.000 0.000 0.221 496 S C 1.953 176.534 174.600 -0.032 0.000 1.033 496 S CA 1.457 59.631 58.200 -0.042 0.000 1.010 496 S CB -0.506 62.669 63.200 -0.042 0.000 0.891 496 S HN 0.718 nan 8.310 nan 0.000 0.442 497 Q N -0.052 119.734 119.800 -0.023 0.000 2.557 497 Q HA 0.005 4.345 4.340 0.000 0.000 0.217 497 Q C 0.478 176.468 176.000 -0.017 0.000 0.978 497 Q CA 0.628 56.420 55.803 -0.018 0.000 0.950 497 Q CB -0.069 28.662 28.738 -0.011 0.000 0.991 497 Q HN 0.636 nan 8.270 nan 0.000 0.533 498 Q N -0.546 119.241 119.800 -0.021 0.000 2.182 498 Q HA 0.154 4.494 4.340 0.000 0.000 0.270 498 Q C -0.319 175.667 176.000 -0.023 0.000 0.861 498 Q CA -0.031 55.761 55.803 -0.019 0.000 1.098 498 Q CB 0.891 29.618 28.738 -0.019 0.000 1.188 498 Q HN 0.368 nan 8.270 nan 0.000 0.464 499 E N -1.399 118.787 120.200 -0.025 0.000 2.090 499 E HA 0.158 4.508 4.350 0.000 0.000 0.208 499 E C 0.307 176.891 176.600 -0.027 0.000 1.032 499 E CA 0.196 56.580 56.400 -0.027 0.000 1.430 499 E CB 1.202 30.882 29.700 -0.034 0.000 3.680 499 E HN 0.286 nan 8.360 nan 0.000 1.007 500 G N 0.000 108.783 108.800 -0.028 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 45.084 45.100 -0.027 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925