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 2r5m_1_A DATA FIRST_RESID 174 DATA SEQUENCE AFDWDAYLEE TGSEAAPAKC FKQAQNPPNN DFKIGMKLEA LDPRNVTSTC DATA SEQUENCE IATVVGVLGS RLRLRLDGSD SQNDFWRLVD STEIHAIGHC EKNGGMLQPP DATA SEQUENCE LGFCMNASSW PGYLCKILNN AMVAPEEIFQ PEPPEPEENL FKVGQKLEAV DATA SEQUENCE DKKNPQLICC ATVDAIKDDQ IHVTFDGWRG AFDYWCNYRS RDIFPAGWCA DATA SEQUENCE RSCHPMQPPG HK 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 174 A HA 0.000 nan 4.320 nan 0.000 0.244 174 A C 0.000 177.637 177.584 0.088 0.000 1.274 174 A CA 0.000 52.081 52.037 0.074 0.000 0.836 174 A CB 0.000 19.030 19.000 0.051 0.000 0.831 175 F N 2.782 122.705 119.950 -0.045 0.000 2.504 175 F HA 0.331 4.853 4.527 -0.008 0.000 0.369 175 F C 0.503 176.239 175.800 -0.106 0.000 1.082 175 F CA 0.335 58.243 58.000 -0.153 0.000 1.216 175 F CB 0.664 39.469 39.000 -0.325 0.000 1.108 175 F HN 0.594 nan 8.300 nan 0.000 0.554 176 D N 6.659 126.592 120.400 -0.778 0.000 2.545 176 D HA -0.033 4.603 4.640 -0.007 0.000 0.227 176 D C 0.658 176.564 176.300 -0.657 0.000 1.150 176 D CA 0.213 53.898 54.000 -0.525 0.000 1.046 176 D CB -0.186 40.396 40.800 -0.363 0.000 1.098 176 D HN 0.704 nan 8.370 nan 0.000 0.502 177 W N 1.295 122.408 121.300 -0.312 0.000 2.338 177 W HA -0.168 4.486 4.660 -0.009 0.000 0.304 177 W C 1.897 178.440 176.519 0.040 0.000 1.212 177 W CA 0.354 57.708 57.345 0.014 0.000 1.264 177 W CB 0.232 29.821 29.460 0.216 0.000 1.142 177 W HN 0.280 nan 8.180 nan 0.000 0.512 178 D N -0.277 120.264 120.400 0.236 0.000 2.117 178 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 178 D C 2.201 178.553 176.300 0.087 0.000 0.987 178 D CA 1.857 55.944 54.000 0.145 0.000 0.829 178 D CB -0.962 39.892 40.800 0.090 0.000 0.961 178 D HN 0.106 nan 8.370 nan 0.000 0.460 179 A N 0.166 123.000 122.820 0.023 0.000 1.883 179 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 179 A C 2.239 179.850 177.584 0.045 0.000 1.186 179 A CA 1.441 53.477 52.037 -0.002 0.000 0.624 179 A CB -1.117 17.844 19.000 -0.065 0.000 0.822 179 A HN 0.308 nan 8.150 nan 0.000 0.444 180 Y N 0.651 120.890 120.300 -0.101 0.000 2.114 180 Y HA -0.163 4.383 4.550 -0.006 0.000 0.284 180 Y C 2.062 178.028 175.900 0.109 0.000 1.143 180 Y CA 1.744 59.832 58.100 -0.020 0.000 1.135 180 Y CB -0.456 37.972 38.460 -0.052 0.000 0.980 180 Y HN 0.222 nan 8.280 nan 0.000 0.499 181 L N -0.086 121.244 121.223 0.178 0.000 2.129 181 L HA -0.247 4.089 4.340 -0.007 0.000 0.212 181 L C 2.470 179.340 176.870 0.000 0.000 1.087 181 L CA 1.957 56.852 54.840 0.091 0.000 0.757 181 L CB -0.564 41.603 42.059 0.180 0.000 0.896 181 L HN 0.321 nan 8.230 nan 0.000 0.434 182 E N 0.081 120.287 120.200 0.011 0.000 2.230 182 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 182 E C 1.996 178.574 176.600 -0.035 0.000 0.987 182 E CA 0.775 57.172 56.400 -0.005 0.000 0.841 182 E CB 0.293 29.998 29.700 0.009 0.000 0.783 182 E HN 0.598 nan 8.360 nan 0.000 0.481 183 E N -0.030 120.134 120.200 -0.060 0.000 2.318 183 E HA -0.071 4.275 4.350 -0.007 0.000 0.193 183 E C 1.538 178.072 176.600 -0.110 0.000 0.998 183 E CA 1.279 57.639 56.400 -0.067 0.000 0.859 183 E CB 0.005 29.683 29.700 -0.037 0.000 0.812 183 E HN 0.089 nan 8.360 nan 0.000 0.492 184 T N -2.415 112.018 114.554 -0.202 0.000 3.107 184 T HA 0.280 4.626 4.350 -0.007 0.000 0.249 184 T C 1.357 175.988 174.700 -0.115 0.000 1.096 184 T CA 0.239 62.215 62.100 -0.207 0.000 1.012 184 T CB 0.155 68.788 68.868 -0.392 0.000 0.977 184 T HN 0.330 nan 8.240 nan 0.000 0.527 185 G N 1.026 109.779 108.800 -0.080 0.000 2.338 185 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.296 185 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.296 185 G C -0.040 174.841 174.900 -0.031 0.000 1.040 185 G CA 0.249 45.323 45.100 -0.042 0.000 1.004 185 G HN 0.714 nan 8.290 nan 0.000 0.509 186 S N -0.830 114.853 115.700 -0.028 0.000 2.638 186 S HA 0.656 5.122 4.470 -0.007 0.000 0.302 186 S C -0.100 174.518 174.600 0.029 0.000 1.096 186 S CA -0.866 57.335 58.200 0.001 0.000 0.953 186 S CB 2.174 65.377 63.200 0.004 0.000 1.107 186 S HN 0.428 nan 8.310 nan 0.000 0.503 187 E N 0.746 120.966 120.200 0.034 0.000 2.204 187 E HA 0.591 4.937 4.350 -0.007 0.000 0.276 187 E C -0.535 176.093 176.600 0.047 0.000 0.974 187 E CA -0.705 55.717 56.400 0.036 0.000 0.815 187 E CB 1.579 31.293 29.700 0.023 0.000 1.119 187 E HN 0.682 nan 8.360 nan 0.000 0.393 188 A N 1.948 124.783 122.820 0.025 0.000 2.407 188 A HA 0.483 4.799 4.320 -0.007 0.000 0.248 188 A C 0.058 177.660 177.584 0.031 0.000 1.082 188 A CA -0.199 51.826 52.037 -0.020 0.000 0.785 188 A CB 0.446 19.376 19.000 -0.118 0.000 1.020 188 A HN 0.667 nan 8.150 nan 0.000 0.489 189 A N 3.828 126.712 122.820 0.106 0.000 2.492 189 A HA 0.521 4.837 4.320 -0.007 0.000 0.254 189 A C -2.175 175.509 177.584 0.166 0.000 1.091 189 A CA -1.060 51.069 52.037 0.153 0.000 0.768 189 A CB -0.728 18.450 19.000 0.296 0.000 1.028 189 A HN 0.637 nan 8.150 nan 0.000 0.498 190 P HA 0.056 nan 4.420 nan 0.000 0.264 190 P C 1.020 178.407 177.300 0.145 0.000 1.179 190 P CA 0.831 63.955 63.100 0.040 0.000 0.763 190 P CB 0.618 32.298 31.700 -0.033 0.000 0.806 191 A N 5.082 127.962 122.820 0.100 0.000 1.948 191 A HA -0.265 4.051 4.320 -0.007 0.000 0.220 191 A C 1.860 179.550 177.584 0.177 0.000 1.177 191 A CA 2.079 54.193 52.037 0.129 0.000 0.636 191 A CB -1.085 17.949 19.000 0.057 0.000 0.815 191 A HN 0.707 nan 8.150 nan 0.000 0.449 192 K N -0.505 119.934 120.400 0.065 0.000 2.360 192 K HA -0.156 4.160 4.320 -0.007 0.000 0.201 192 K C 1.750 178.312 176.600 -0.062 0.000 1.046 192 K CA 1.585 57.880 56.287 0.014 0.000 0.940 192 K CB -0.935 31.551 32.500 -0.022 0.000 0.748 192 K HN 0.468 nan 8.250 nan 0.000 0.465 193 C N 0.670 119.854 119.300 -0.195 0.000 2.425 193 C HA 0.063 4.519 4.460 -0.007 0.000 0.277 193 C C 1.032 175.745 174.990 -0.461 0.000 1.280 193 C CA -0.133 58.488 59.018 -0.662 0.000 1.744 193 C CB -0.977 25.779 27.740 -1.639 0.000 1.989 193 C HN 0.314 nan 8.230 nan 0.000 0.491 194 F N 0.755 120.628 119.950 -0.128 0.000 2.385 194 F HA 0.257 4.781 4.527 -0.004 0.000 0.336 194 F C 0.702 176.506 175.800 0.006 0.000 1.100 194 F CA -0.525 57.483 58.000 0.015 0.000 1.116 194 F CB 0.523 39.492 39.000 -0.053 0.000 1.166 194 F HN -0.132 nan 8.300 nan 0.000 0.511 195 K N 3.768 124.276 120.400 0.180 0.000 2.155 195 K HA 0.136 4.452 4.320 -0.007 0.000 0.240 195 K C -0.860 175.774 176.600 0.057 0.000 1.193 195 K CA -0.091 56.255 56.287 0.099 0.000 1.104 195 K CB -0.172 32.355 32.500 0.045 0.000 1.558 195 K HN 0.567 nan 8.250 nan 0.000 0.313 196 Q N 0.805 120.653 119.800 0.082 0.000 2.416 196 Q HA 0.342 4.678 4.340 -0.007 0.000 0.281 196 Q C -1.066 175.042 176.000 0.181 0.000 1.067 196 Q CA -0.790 55.045 55.803 0.052 0.000 0.809 196 Q CB 1.959 30.565 28.738 -0.221 0.000 1.418 196 Q HN 0.538 nan 8.270 nan 0.000 0.411 197 A N 1.423 124.418 122.820 0.291 0.000 2.498 197 A HA 0.054 4.370 4.320 -0.007 0.000 0.239 197 A C 1.092 178.869 177.584 0.321 0.000 1.068 197 A CA 0.241 52.444 52.037 0.277 0.000 0.766 197 A CB 0.214 19.378 19.000 0.273 0.000 1.003 197 A HN 0.755 nan 8.150 nan 0.000 0.497 198 Q N 0.947 120.870 119.800 0.205 0.000 2.152 198 Q HA -0.168 4.168 4.340 -0.007 0.000 0.206 198 Q C -0.137 175.957 176.000 0.157 0.000 0.985 198 Q CA 1.263 57.170 55.803 0.172 0.000 0.863 198 Q CB -0.251 28.549 28.738 0.103 0.000 0.904 198 Q HN 0.762 nan 8.270 nan 0.000 0.422 199 N N 1.012 119.778 118.700 0.109 0.000 2.314 199 N HA 0.323 5.059 4.740 -0.007 0.000 0.304 199 N C -2.750 172.732 175.510 -0.046 0.000 1.073 199 N CA -1.821 51.223 53.050 -0.011 0.000 0.822 199 N CB 1.132 39.602 38.487 -0.029 0.000 1.280 199 N HN -0.130 nan 8.380 nan 0.000 0.489 200 P HA 0.152 nan 4.420 nan 0.000 0.265 200 P C -2.379 174.847 177.300 -0.124 0.000 1.193 200 P CA -0.616 62.202 63.100 -0.471 0.000 0.765 200 P CB -0.407 30.756 31.700 -0.896 0.000 0.823 201 P HA 0.128 nan 4.420 nan 0.000 0.275 201 P C -0.306 177.016 177.300 0.037 0.000 1.227 201 P CA -0.093 63.049 63.100 0.070 0.000 0.781 201 P CB 0.538 32.325 31.700 0.145 0.000 0.906 202 N N 1.861 120.582 118.700 0.034 0.000 2.492 202 N HA 0.025 4.761 4.740 -0.007 0.000 0.260 202 N C 0.208 175.759 175.510 0.069 0.000 1.215 202 N CA -0.129 52.938 53.050 0.027 0.000 0.923 202 N CB 0.201 38.696 38.487 0.013 0.000 1.092 202 N HN 0.383 nan 8.380 nan 0.000 0.448 203 N N 1.757 120.499 118.700 0.069 0.000 2.527 203 N HA 0.103 4.839 4.740 -0.007 0.000 0.236 203 N C -0.845 174.730 175.510 0.108 0.000 0.999 203 N CA -0.241 52.888 53.050 0.132 0.000 0.935 203 N CB 0.585 39.137 38.487 0.108 0.000 1.132 203 N HN 0.503 nan 8.380 nan 0.000 0.511 204 D N 2.409 122.861 120.400 0.087 0.000 2.363 204 D HA 0.045 4.681 4.640 -0.007 0.000 0.214 204 D C -0.020 176.230 176.300 -0.083 0.000 1.093 204 D CA 0.018 53.999 54.000 -0.032 0.000 0.837 204 D CB 0.330 41.061 40.800 -0.114 0.000 0.948 204 D HN 0.381 nan 8.370 nan 0.000 0.507 205 F N 1.752 121.638 119.950 -0.107 0.000 2.490 205 F HA 0.108 4.630 4.527 -0.008 0.000 0.336 205 F C 1.325 177.078 175.800 -0.078 0.000 1.178 205 F CA 0.160 58.087 58.000 -0.122 0.000 1.301 205 F CB 0.657 39.560 39.000 -0.162 0.000 1.175 205 F HN -0.439 nan 8.300 nan 0.000 0.593 206 K N 2.239 122.695 120.400 0.092 0.000 2.385 206 K HA 0.457 4.773 4.320 -0.007 0.000 0.248 206 K C -0.787 175.839 176.600 0.043 0.000 0.955 206 K CA -0.848 55.467 56.287 0.047 0.000 0.816 206 K CB 2.429 34.933 32.500 0.008 0.000 1.250 206 K HN 0.456 nan 8.250 nan 0.000 0.434 207 I N 1.153 121.733 120.570 0.016 0.000 2.710 207 I HA -0.038 4.128 4.170 -0.007 0.000 0.286 207 I C 1.393 177.512 176.117 0.003 0.000 1.181 207 I CA 1.700 62.998 61.300 -0.004 0.000 1.430 207 I CB 0.187 38.177 38.000 -0.016 0.000 1.367 207 I HN 1.022 nan 8.210 nan 0.000 0.577 208 G N 4.886 113.687 108.800 0.002 0.000 2.232 208 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.226 208 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.226 208 G C 0.405 175.324 174.900 0.031 0.000 0.996 208 G CA -0.457 44.650 45.100 0.012 0.000 0.626 208 G HN 0.470 nan 8.290 nan 0.000 0.509 209 M N 1.779 121.408 119.600 0.048 0.000 2.239 209 M HA 0.297 4.773 4.480 -0.007 0.000 0.348 209 M C 0.643 177.005 176.300 0.103 0.000 1.239 209 M CA 0.632 55.980 55.300 0.079 0.000 1.114 209 M CB 0.512 33.180 32.600 0.113 0.000 1.641 209 M HN 0.114 nan 8.290 nan 0.000 0.453 210 K N 4.509 124.977 120.400 0.113 0.000 2.098 210 K HA 0.753 5.069 4.320 -0.007 0.000 0.258 210 K C -0.819 175.904 176.600 0.205 0.000 0.973 210 K CA -0.819 55.548 56.287 0.134 0.000 0.898 210 K CB 1.543 34.108 32.500 0.107 0.000 1.057 210 K HN 0.473 nan 8.250 nan 0.000 0.447 211 L N -2.015 119.340 121.223 0.219 0.000 2.963 211 L HA 0.519 4.855 4.340 -0.007 0.000 0.273 211 L C -1.304 175.699 176.870 0.221 0.000 1.078 211 L CA -0.884 54.133 54.840 0.295 0.000 0.970 211 L CB 0.751 43.113 42.059 0.504 0.000 1.564 211 L HN 0.638 nan 8.230 nan 0.000 0.381 212 E N 0.318 120.647 120.200 0.214 0.000 2.187 212 E HA 0.829 5.175 4.350 -0.007 0.000 0.268 212 E C -0.928 175.786 176.600 0.190 0.000 0.896 212 E CA -0.703 55.810 56.400 0.188 0.000 0.766 212 E CB 2.392 32.201 29.700 0.182 0.000 1.142 212 E HN 0.890 nan 8.360 nan 0.000 0.408 213 A N 3.201 126.133 122.820 0.187 0.000 2.539 213 A HA 0.494 4.810 4.320 -0.007 0.000 0.296 213 A C -0.918 176.744 177.584 0.130 0.000 1.073 213 A CA -0.745 51.405 52.037 0.188 0.000 0.700 213 A CB 0.965 20.144 19.000 0.298 0.000 1.296 213 A HN 0.586 nan 8.150 nan 0.000 0.405 214 L N 1.874 123.146 121.223 0.082 0.000 2.462 214 L HA 0.086 4.422 4.340 -0.007 0.000 0.272 214 L C 0.024 176.824 176.870 -0.117 0.000 1.166 214 L CA -0.211 54.628 54.840 -0.003 0.000 0.880 214 L CB 0.412 42.467 42.059 -0.007 0.000 1.142 214 L HN 0.757 nan 8.230 nan 0.000 0.473 215 D N 6.206 126.525 120.400 -0.135 0.000 2.358 215 D HA 0.080 4.716 4.640 -0.007 0.000 0.258 215 D C -1.636 174.490 176.300 -0.290 0.000 1.223 215 D CA -1.891 51.978 54.000 -0.219 0.000 0.886 215 D CB 1.512 42.224 40.800 -0.146 0.000 1.120 215 D HN 0.198 nan 8.370 nan 0.000 0.482 216 P HA -0.078 nan 4.420 nan 0.000 0.218 216 P C 0.756 177.925 177.300 -0.219 0.000 1.149 216 P CA 1.029 63.901 63.100 -0.379 0.000 0.817 216 P CB 0.212 31.606 31.700 -0.511 0.000 0.785 217 R N -1.646 118.741 120.500 -0.188 0.000 2.313 217 R HA 0.110 4.446 4.340 -0.007 0.000 0.199 217 R C 0.318 176.557 176.300 -0.101 0.000 0.958 217 R CA 0.310 56.340 56.100 -0.117 0.000 1.047 217 R CB -0.451 29.795 30.300 -0.090 0.000 0.955 217 R HN 0.095 nan 8.270 nan 0.000 0.481 218 N N -0.496 118.134 118.700 -0.115 0.000 2.932 218 N HA -0.023 4.713 4.740 -0.007 0.000 0.242 218 N C 0.117 175.571 175.510 -0.092 0.000 1.351 218 N CA -0.238 52.756 53.050 -0.094 0.000 0.785 218 N CB 1.357 39.791 38.487 -0.089 0.000 1.501 218 N HN -0.103 nan 8.380 nan 0.000 0.584 219 V N 0.343 120.209 119.914 -0.080 0.000 3.510 219 V HA 0.020 4.136 4.120 -0.007 0.000 0.270 219 V C 1.799 177.865 176.094 -0.047 0.000 1.201 219 V CA 1.602 63.860 62.300 -0.070 0.000 1.166 219 V CB -1.179 30.606 31.823 -0.063 0.000 0.825 219 V HN 0.700 nan 8.190 nan 0.000 0.484 220 T N -2.917 111.608 114.554 -0.048 0.000 3.043 220 T HA 0.097 4.443 4.350 -0.007 0.000 0.263 220 T C 1.042 175.718 174.700 -0.040 0.000 1.094 220 T CA 0.697 62.774 62.100 -0.037 0.000 1.127 220 T CB -0.253 68.591 68.868 -0.039 0.000 0.905 220 T HN 0.437 nan 8.240 nan 0.000 0.490 221 S N 1.944 117.608 115.700 -0.060 0.000 2.537 221 S HA 0.475 4.941 4.470 -0.007 0.000 0.275 221 S C -0.067 174.509 174.600 -0.040 0.000 1.272 221 S CA -0.603 57.556 58.200 -0.068 0.000 1.050 221 S CB 1.145 64.276 63.200 -0.115 0.000 0.961 221 S HN 0.437 nan 8.310 nan 0.000 0.496 222 T N 2.963 117.510 114.554 -0.012 0.000 2.829 222 T HA 0.544 4.890 4.350 -0.007 0.000 0.282 222 T C -0.270 174.449 174.700 0.030 0.000 0.990 222 T CA -0.415 61.706 62.100 0.035 0.000 1.028 222 T CB 0.252 69.168 68.868 0.080 0.000 0.951 222 T HN 0.655 nan 8.240 nan 0.000 0.460 223 C N 2.647 121.985 119.300 0.063 0.000 3.080 223 C HA 0.544 5.000 4.460 -0.007 0.000 0.307 223 C C -0.279 174.803 174.990 0.153 0.000 1.311 223 C CA -1.151 57.914 59.018 0.078 0.000 1.533 223 C CB 1.255 29.005 27.740 0.017 0.000 1.970 223 C HN 0.690 nan 8.230 nan 0.000 0.467 224 I N 2.534 123.225 120.570 0.202 0.000 2.533 224 I HA 0.438 4.604 4.170 -0.007 0.000 0.284 224 I C 0.653 176.884 176.117 0.190 0.000 1.109 224 I CA 0.674 62.097 61.300 0.205 0.000 1.412 224 I CB 0.028 38.171 38.000 0.238 0.000 1.396 224 I HN 0.865 nan 8.210 nan 0.000 0.543 225 A N 5.622 128.544 122.820 0.169 0.000 2.423 225 A HA 0.863 5.179 4.320 -0.007 0.000 0.304 225 A C -0.368 177.266 177.584 0.083 0.000 1.104 225 A CA -0.463 51.653 52.037 0.132 0.000 0.757 225 A CB 1.472 20.555 19.000 0.138 0.000 1.313 225 A HN 0.617 nan 8.150 nan 0.000 0.423 226 T N 0.920 115.489 114.554 0.025 0.000 2.824 226 T HA 0.459 4.805 4.350 -0.007 0.000 0.282 226 T C -0.390 174.266 174.700 -0.073 0.000 0.993 226 T CA -0.364 61.741 62.100 0.008 0.000 0.967 226 T CB 1.342 70.224 68.868 0.023 0.000 0.960 226 T HN 0.522 nan 8.240 nan 0.000 0.441 227 V N 4.344 124.224 119.914 -0.057 0.000 2.450 227 V HA 0.048 4.164 4.120 -0.007 0.000 0.281 227 V C 1.462 177.481 176.094 -0.125 0.000 1.019 227 V CA 0.298 62.525 62.300 -0.123 0.000 1.062 227 V CB 0.483 32.276 31.823 -0.049 0.000 0.979 227 V HN 0.876 nan 8.190 nan 0.000 0.477 228 V N 2.062 121.855 119.914 -0.203 0.000 3.528 228 V HA 0.736 4.852 4.120 -0.007 0.000 0.294 228 V C 0.659 176.649 176.094 -0.173 0.000 1.404 228 V CA 0.710 62.912 62.300 -0.163 0.000 1.065 228 V CB 0.136 31.869 31.823 -0.149 0.000 0.904 228 V HN 0.909 nan 8.190 nan 0.000 0.435 229 G N -0.885 107.777 108.800 -0.230 0.000 2.601 229 G HA2 0.600 4.556 3.960 -0.007 0.000 0.291 229 G HA3 0.600 4.556 3.960 -0.007 0.000 0.291 229 G C -1.987 172.824 174.900 -0.148 0.000 1.456 229 G CA -0.309 44.687 45.100 -0.173 0.000 0.804 229 G HN 0.353 nan 8.290 nan 0.000 0.499 230 V N 0.366 120.272 119.914 -0.013 0.000 2.808 230 V HA 0.804 4.920 4.120 -0.007 0.000 0.308 230 V C -1.311 174.860 176.094 0.128 0.000 1.099 230 V CA -0.680 61.648 62.300 0.046 0.000 0.920 230 V CB 1.984 33.826 31.823 0.032 0.000 1.014 230 V HN 0.920 nan 8.190 nan 0.000 0.425 231 L N 4.187 125.527 121.223 0.196 0.000 2.639 231 L HA 0.774 5.110 4.340 -0.007 0.000 0.264 231 L C 0.376 177.332 176.870 0.142 0.000 0.948 231 L CA 1.313 56.218 54.840 0.109 0.000 0.912 231 L CB 1.385 43.479 42.059 0.058 0.000 1.294 231 L HN 1.074 nan 8.230 nan 0.000 0.412 232 G N 3.491 112.331 108.800 0.068 0.000 2.651 232 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.315 232 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.315 232 G C 0.593 175.557 174.900 0.107 0.000 1.258 232 G CA 0.449 45.608 45.100 0.098 0.000 1.002 232 G HN 0.849 nan 8.290 nan 0.000 0.551 233 S N 1.773 117.550 115.700 0.127 0.000 2.660 233 S HA 0.294 4.760 4.470 -0.007 0.000 0.227 233 S C 0.879 175.580 174.600 0.168 0.000 0.948 233 S CA 0.240 58.519 58.200 0.131 0.000 0.948 233 S CB -0.019 63.269 63.200 0.147 0.000 0.779 233 S HN 0.553 nan 8.310 nan 0.000 0.487 234 R N 0.886 121.515 120.500 0.216 0.000 2.732 234 R HA 0.624 4.960 4.340 -0.007 0.000 0.278 234 R C -0.903 175.500 176.300 0.173 0.000 0.976 234 R CA -0.629 55.627 56.100 0.259 0.000 0.963 234 R CB 1.211 31.781 30.300 0.449 0.000 1.150 234 R HN 0.157 nan 8.270 nan 0.000 0.478 235 L N 1.606 122.840 121.223 0.017 0.000 2.334 235 L HA 0.561 4.897 4.340 -0.007 0.000 0.276 235 L C 0.177 176.789 176.870 -0.430 0.000 1.014 235 L CA -0.912 53.800 54.840 -0.214 0.000 0.815 235 L CB 1.728 43.544 42.059 -0.406 0.000 1.268 235 L HN 0.408 nan 8.230 nan 0.000 0.428 236 R N 3.096 123.115 120.500 -0.802 0.000 2.229 236 R HA 0.635 4.971 4.340 -0.007 0.000 0.328 236 R C -1.355 174.443 176.300 -0.837 0.000 1.009 236 R CA -0.451 54.838 56.100 -1.352 0.000 0.864 236 R CB 0.721 30.021 30.300 -1.666 0.000 1.085 236 R HN 0.609 nan 8.270 nan 0.000 0.453 237 L N 3.938 124.588 121.223 -0.956 0.000 2.334 237 L HA 0.620 4.956 4.340 -0.007 0.000 0.272 237 L C 0.004 176.460 176.870 -0.689 0.000 1.020 237 L CA -0.974 53.361 54.840 -0.840 0.000 0.812 237 L CB 1.823 43.194 42.059 -1.147 0.000 1.264 237 L HN 0.598 nan 8.230 nan 0.000 0.439 238 R N 1.981 122.297 120.500 -0.307 0.000 2.621 238 R HA 0.558 4.895 4.340 -0.007 0.000 0.284 238 R C -1.621 174.721 176.300 0.071 0.000 0.998 238 R CA -0.663 55.395 56.100 -0.069 0.000 0.895 238 R CB 1.511 31.776 30.300 -0.058 0.000 1.195 238 R HN 0.568 nan 8.270 nan 0.000 0.450 239 L N 3.819 125.153 121.223 0.185 0.000 2.319 239 L HA 0.254 4.590 4.340 -0.007 0.000 0.280 239 L C -0.255 176.726 176.870 0.184 0.000 1.099 239 L CA -0.524 54.431 54.840 0.190 0.000 0.828 239 L CB 1.057 43.225 42.059 0.181 0.000 1.150 239 L HN 0.644 nan 8.230 nan 0.000 0.442 240 D N 2.338 122.866 120.400 0.215 0.000 2.506 240 D HA 0.234 4.870 4.640 -0.007 0.000 0.234 240 D C 1.137 177.666 176.300 0.382 0.000 1.143 240 D CA 1.547 55.723 54.000 0.294 0.000 0.871 240 D CB 0.585 41.579 40.800 0.323 0.000 1.190 240 D HN 0.814 nan 8.370 nan 0.000 0.459 241 G N 0.823 109.884 108.800 0.435 0.000 2.155 241 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.257 241 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.257 241 G C 0.793 175.877 174.900 0.307 0.000 0.983 241 G CA 0.974 46.320 45.100 0.410 0.000 0.676 241 G HN 0.668 nan 8.290 nan 0.000 0.528 242 S N -0.342 115.486 115.700 0.214 0.000 3.769 242 S HA 0.718 5.184 4.470 -0.007 0.000 0.183 242 S C 0.148 174.800 174.600 0.086 0.000 0.903 242 S CA 0.928 59.213 58.200 0.140 0.000 1.413 242 S CB 0.954 64.229 63.200 0.126 0.000 0.753 242 S HN 1.181 nan 8.310 nan 0.000 0.773 243 D N -0.683 119.763 120.400 0.077 0.000 2.626 243 D HA 0.509 5.145 4.640 -0.007 0.000 0.278 243 D C -0.232 176.101 176.300 0.054 0.000 1.211 243 D CA -0.184 53.848 54.000 0.054 0.000 0.903 243 D CB 1.214 42.037 40.800 0.038 0.000 1.408 243 D HN 0.386 nan 8.370 nan 0.000 0.454 244 S N -1.115 114.609 115.700 0.041 0.000 2.577 244 S HA 0.029 4.495 4.470 -0.007 0.000 0.219 244 S C 0.592 175.214 174.600 0.036 0.000 0.962 244 S CA -0.291 57.929 58.200 0.034 0.000 0.921 244 S CB -0.090 63.125 63.200 0.025 0.000 0.789 244 S HN 0.390 nan 8.310 nan 0.000 0.497 245 Q N 1.404 121.230 119.800 0.043 0.000 2.220 245 Q HA 0.359 4.695 4.340 -0.007 0.000 0.205 245 Q C -0.022 176.015 176.000 0.062 0.000 0.865 245 Q CA 0.108 55.938 55.803 0.046 0.000 0.960 245 Q CB 0.020 28.780 28.738 0.036 0.000 1.097 245 Q HN 0.509 nan 8.270 nan 0.000 0.493 246 N N 0.953 119.701 118.700 0.079 0.000 2.390 246 N HA 0.042 4.779 4.740 -0.007 0.000 0.259 246 N C -0.956 174.666 175.510 0.187 0.000 1.395 246 N CA -0.058 53.057 53.050 0.108 0.000 0.852 246 N CB 1.072 39.609 38.487 0.083 0.000 1.371 246 N HN 0.069 nan 8.380 nan 0.000 0.491 247 D N 1.249 121.730 120.400 0.134 0.000 2.449 247 D HA 0.080 4.716 4.640 -0.007 0.000 0.236 247 D C 0.275 176.697 176.300 0.203 0.000 1.149 247 D CA 0.839 54.884 54.000 0.074 0.000 0.878 247 D CB 0.393 41.133 40.800 -0.099 0.000 1.198 247 D HN 0.194 nan 8.370 nan 0.000 0.446 248 F N -1.424 118.457 119.950 -0.115 0.000 2.629 248 F HA 0.755 5.279 4.527 -0.005 0.000 0.316 248 F C -1.501 174.205 175.800 -0.155 0.000 1.081 248 F CA -1.603 56.386 58.000 -0.019 0.000 0.954 248 F CB 0.899 39.913 39.000 0.024 0.000 1.337 248 F HN 0.145 nan 8.300 nan 0.000 0.474 249 W N 1.740 123.084 121.300 0.073 0.000 2.632 249 W HA 0.792 5.446 4.660 -0.009 0.000 0.328 249 W C -0.553 176.003 176.519 0.060 0.000 1.044 249 W CA -0.536 56.804 57.345 -0.008 0.000 1.225 249 W CB 1.775 31.265 29.460 0.050 0.000 1.396 249 W HN 0.275 nan 8.180 nan 0.000 0.499 250 R N 2.809 123.420 120.500 0.186 0.000 2.673 250 R HA 0.492 4.828 4.340 -0.007 0.000 0.281 250 R C -0.846 175.515 176.300 0.103 0.000 0.991 250 R CA -1.307 54.881 56.100 0.146 0.000 0.896 250 R CB 1.852 32.206 30.300 0.090 0.000 1.201 250 R HN 0.520 nan 8.270 nan 0.000 0.457 251 L N 1.462 122.768 121.223 0.137 0.000 2.473 251 L HA 0.060 4.396 4.340 -0.007 0.000 0.268 251 L C 2.016 178.906 176.870 0.033 0.000 1.215 251 L CA -0.156 54.767 54.840 0.139 0.000 0.823 251 L CB 0.601 42.791 42.059 0.220 0.000 1.099 251 L HN 0.511 nan 8.230 nan 0.000 0.483 252 V N -1.842 118.081 119.914 0.015 0.000 2.867 252 V HA -0.152 3.964 4.120 -0.007 0.000 0.260 252 V C 0.963 177.115 176.094 0.097 0.000 1.099 252 V CA 1.539 63.809 62.300 -0.050 0.000 1.122 252 V CB -0.987 30.876 31.823 0.067 0.000 0.708 252 V HN 1.001 nan 8.190 nan 0.000 0.490 253 D N -0.370 120.109 120.400 0.131 0.000 2.501 253 D HA 0.169 4.805 4.640 -0.007 0.000 0.226 253 D C 0.758 177.124 176.300 0.109 0.000 1.198 253 D CA 0.106 54.195 54.000 0.148 0.000 0.830 253 D CB 0.046 40.946 40.800 0.167 0.000 1.014 253 D HN 0.370 nan 8.370 nan 0.000 0.496 254 S N 0.139 115.888 115.700 0.080 0.000 2.549 254 S HA 0.171 4.637 4.470 -0.007 0.000 0.283 254 S C 1.372 175.964 174.600 -0.013 0.000 1.320 254 S CA 0.081 58.307 58.200 0.043 0.000 1.058 254 S CB 0.653 63.878 63.200 0.042 0.000 0.882 254 S HN 0.357 nan 8.310 nan 0.000 0.498 255 T N 1.428 115.973 114.554 -0.015 0.000 3.252 255 T HA 0.238 4.584 4.350 -0.007 0.000 0.250 255 T C 0.673 175.312 174.700 -0.102 0.000 1.123 255 T CA 0.175 62.243 62.100 -0.054 0.000 1.006 255 T CB -0.211 68.682 68.868 0.042 0.000 0.992 255 T HN 0.752 nan 8.240 nan 0.000 0.547 256 E N 0.994 121.142 120.200 -0.087 0.000 2.481 256 E HA 0.285 4.632 4.350 -0.007 0.000 0.198 256 E C 0.496 177.054 176.600 -0.071 0.000 1.027 256 E CA -0.134 56.242 56.400 -0.040 0.000 0.900 256 E CB 0.356 30.073 29.700 0.028 0.000 0.993 256 E HN 0.778 nan 8.360 nan 0.000 0.482 257 I N -2.209 118.229 120.570 -0.221 0.000 2.646 257 I HA 0.581 4.747 4.170 -0.007 0.000 0.299 257 I C -0.715 175.090 176.117 -0.520 0.000 1.036 257 I CA -1.024 60.211 61.300 -0.108 0.000 1.074 257 I CB 1.544 39.604 38.000 0.099 0.000 1.258 257 I HN -0.193 nan 8.210 nan 0.000 0.430 258 H N 2.350 121.347 119.070 -0.122 0.000 2.990 258 H HA 0.740 5.292 4.556 -0.006 0.000 0.343 258 H C -0.463 174.427 175.328 -0.729 0.000 1.270 258 H CA -0.589 55.076 56.048 -0.639 0.000 1.118 258 H CB 1.795 31.129 29.762 -0.713 0.000 1.861 258 H HN 0.951 nan 8.280 nan 0.000 0.544 259 A N 1.197 123.446 122.820 -0.951 0.000 2.425 259 A HA 0.277 4.593 4.320 -0.007 0.000 0.242 259 A C 0.085 177.660 177.584 -0.016 0.000 1.077 259 A CA -0.264 51.566 52.037 -0.344 0.000 0.781 259 A CB -0.318 18.549 19.000 -0.222 0.000 1.020 259 A HN 0.567 nan 8.150 nan 0.000 0.494 260 I N 1.113 121.734 120.570 0.086 0.000 2.710 260 I HA 0.281 4.447 4.170 -0.007 0.000 0.286 260 I C 1.543 177.702 176.117 0.069 0.000 1.181 260 I CA 1.788 63.145 61.300 0.094 0.000 1.430 260 I CB 0.393 38.455 38.000 0.103 0.000 1.367 260 I HN 1.038 nan 8.210 nan 0.000 0.577 261 G N 3.578 112.418 108.800 0.067 0.000 2.232 261 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.226 261 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.226 261 G C 1.188 176.104 174.900 0.027 0.000 0.996 261 G CA 0.329 45.452 45.100 0.038 0.000 0.626 261 G HN 0.790 nan 8.290 nan 0.000 0.509 262 H N 0.463 119.501 119.070 -0.053 0.000 2.290 262 H HA -0.158 4.394 4.556 -0.006 0.000 0.298 262 H C 2.780 178.041 175.328 -0.113 0.000 1.087 262 H CA 2.538 58.517 56.048 -0.115 0.000 1.291 262 H CB -0.446 29.202 29.762 -0.189 0.000 1.369 262 H HN 0.637 nan 8.280 nan 0.000 0.492 263 C N 1.283 120.565 119.300 -0.030 0.000 2.393 263 C HA -0.148 4.309 4.460 -0.007 0.000 0.276 263 C C 2.853 177.776 174.990 -0.110 0.000 1.215 263 C CA 1.902 60.884 59.018 -0.060 0.000 1.743 263 C CB -1.102 26.667 27.740 0.049 0.000 2.044 263 C HN 0.780 nan 8.230 nan 0.000 0.464 264 E N 0.503 120.668 120.200 -0.059 0.000 2.038 264 E HA -0.314 4.032 4.350 -0.007 0.000 0.195 264 E C 2.277 178.825 176.600 -0.087 0.000 1.000 264 E CA 1.731 58.101 56.400 -0.051 0.000 0.803 264 E CB -0.458 29.231 29.700 -0.018 0.000 0.750 264 E HN 0.720 nan 8.360 nan 0.000 0.448 265 K N 0.370 120.702 120.400 -0.113 0.000 2.173 265 K HA -0.202 4.114 4.320 -0.007 0.000 0.207 265 K C 0.954 177.458 176.600 -0.159 0.000 1.046 265 K CA 2.000 58.212 56.287 -0.126 0.000 0.929 265 K CB -0.187 32.232 32.500 -0.135 0.000 0.720 265 K HN 0.156 nan 8.250 nan 0.000 0.453 266 N N -0.941 117.623 118.700 -0.227 0.000 2.314 266 N HA 0.108 4.845 4.740 -0.007 0.000 0.200 266 N C 0.284 175.721 175.510 -0.121 0.000 1.135 266 N CA 0.415 53.340 53.050 -0.208 0.000 0.835 266 N CB 1.064 39.355 38.487 -0.327 0.000 0.989 266 N HN 0.424 nan 8.380 nan 0.000 0.478 267 G N -0.649 108.098 108.800 -0.090 0.000 2.157 267 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.248 267 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.248 267 G C 0.348 175.223 174.900 -0.042 0.000 0.979 267 G CA -0.166 44.900 45.100 -0.056 0.000 0.650 267 G HN 0.521 nan 8.290 nan 0.000 0.529 268 G N -0.976 107.794 108.800 -0.049 0.000 2.491 268 G HA2 0.720 4.676 3.960 -0.007 0.000 0.327 268 G HA3 0.720 4.676 3.960 -0.007 0.000 0.327 268 G C -0.459 174.440 174.900 -0.002 0.000 1.189 268 G CA -0.553 44.532 45.100 -0.025 0.000 0.956 268 G HN 0.488 nan 8.290 nan 0.000 0.491 269 M N 0.537 120.146 119.600 0.015 0.000 2.311 269 M HA 0.461 4.937 4.480 -0.007 0.000 0.325 269 M C -0.225 176.115 176.300 0.067 0.000 1.061 269 M CA -0.497 54.831 55.300 0.046 0.000 0.957 269 M CB 1.643 34.272 32.600 0.049 0.000 1.646 269 M HN 0.330 nan 8.290 nan 0.000 0.434 270 L N 4.402 125.695 121.223 0.118 0.000 2.483 270 L HA 0.106 4.442 4.340 -0.007 0.000 0.276 270 L C 0.140 177.102 176.870 0.153 0.000 1.213 270 L CA 0.097 55.035 54.840 0.164 0.000 0.843 270 L CB 0.207 42.417 42.059 0.253 0.000 1.107 270 L HN 0.562 nan 8.230 nan 0.000 0.487 271 Q N 2.977 122.751 119.800 -0.043 0.000 2.413 271 Q HA 0.501 4.837 4.340 -0.007 0.000 0.276 271 Q C -2.411 173.017 176.000 -0.953 0.000 1.099 271 Q CA -1.981 53.583 55.803 -0.398 0.000 0.814 271 Q CB 2.061 30.633 28.738 -0.277 0.000 1.379 271 Q HN 0.292 nan 8.270 nan 0.000 0.436 272 P HA 0.175 nan 4.420 nan 0.000 0.272 272 P C -2.419 174.390 177.300 -0.818 0.000 1.223 272 P CA -1.150 60.804 63.100 -1.911 0.000 0.784 272 P CB -0.301 30.357 31.700 -1.737 0.000 0.923 273 P HA 0.065 nan 4.420 nan 0.000 0.272 273 P C 0.970 178.184 177.300 -0.144 0.000 1.240 273 P CA -0.356 62.614 63.100 -0.217 0.000 0.791 273 P CB 0.690 32.355 31.700 -0.060 0.000 0.978 274 L N 1.794 122.958 121.223 -0.099 0.000 2.131 274 L HA 0.005 4.341 4.340 -0.007 0.000 0.210 274 L C 1.919 178.782 176.870 -0.012 0.000 1.092 274 L CA 2.338 57.139 54.840 -0.065 0.000 0.759 274 L CB -1.194 40.826 42.059 -0.065 0.000 0.903 274 L HN 0.563 nan 8.230 nan 0.000 0.435 275 G N -1.260 107.548 108.800 0.013 0.000 3.496 275 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.273 275 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.273 275 G C 0.029 174.981 174.900 0.086 0.000 1.279 275 G CA -0.499 44.623 45.100 0.036 0.000 1.041 275 G HN 0.169 nan 8.290 nan 0.000 0.539 276 F N 1.789 121.681 119.950 -0.096 0.000 2.602 276 F HA 0.092 4.615 4.527 -0.007 0.000 0.385 276 F C 1.754 177.505 175.800 -0.082 0.000 1.063 276 F CA -1.436 56.496 58.000 -0.113 0.000 1.233 276 F CB 0.591 39.493 39.000 -0.163 0.000 1.067 276 F HN 0.208 nan 8.300 nan 0.000 0.564 277 C N 5.188 124.183 119.300 -0.507 0.000 2.576 277 C HA 0.293 4.749 4.460 -0.007 0.000 0.267 277 C C 0.783 175.414 174.990 -0.599 0.000 1.364 277 C CA -0.452 58.306 59.018 -0.433 0.000 1.723 277 C CB -1.935 25.666 27.740 -0.230 0.000 1.778 277 C HN 0.713 nan 8.230 nan 0.000 0.572 278 M N 1.652 120.535 119.600 -1.194 0.000 2.852 278 M HA 0.316 4.792 4.480 -0.007 0.000 0.301 278 M C -0.131 175.916 176.300 -0.420 0.000 1.229 278 M CA -0.413 54.452 55.300 -0.725 0.000 0.832 278 M CB 1.255 33.460 32.600 -0.658 0.000 1.726 278 M HN 0.348 nan 8.290 nan 0.000 0.497 279 N N -0.259 118.374 118.700 -0.112 0.000 2.483 279 N HA 0.413 5.149 4.740 -0.007 0.000 0.269 279 N C 0.460 176.094 175.510 0.207 0.000 1.209 279 N CA -0.077 52.997 53.050 0.039 0.000 0.969 279 N CB 1.246 39.751 38.487 0.029 0.000 1.173 279 N HN 0.681 nan 8.380 nan 0.000 0.475 280 A N 1.352 124.291 122.820 0.198 0.000 1.902 280 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 280 A C 2.186 179.925 177.584 0.258 0.000 1.181 280 A CA 1.871 54.054 52.037 0.243 0.000 0.623 280 A CB -1.465 17.610 19.000 0.124 0.000 0.818 280 A HN 0.880 nan 8.150 nan 0.000 0.443 281 S N -0.347 115.461 115.700 0.180 0.000 2.465 281 S HA -0.092 4.374 4.470 -0.007 0.000 0.241 281 S C 1.609 176.321 174.600 0.185 0.000 1.000 281 S CA 1.464 59.758 58.200 0.157 0.000 0.964 281 S CB -0.554 62.706 63.200 0.101 0.000 0.763 281 S HN 0.406 nan 8.310 nan 0.000 0.512 282 S N 0.324 116.171 115.700 0.245 0.000 2.603 282 S HA 0.107 4.573 4.470 -0.007 0.000 0.220 282 S C 1.013 175.837 174.600 0.373 0.000 0.967 282 S CA -0.058 58.305 58.200 0.272 0.000 0.920 282 S CB -0.445 62.908 63.200 0.254 0.000 0.773 282 S HN 0.767 nan 8.310 nan 0.000 0.529 283 W N 3.289 124.699 121.300 0.184 0.000 2.378 283 W HA -0.075 4.580 4.660 -0.007 0.000 0.313 283 W C -1.849 174.713 176.519 0.072 0.000 1.197 283 W CA 1.174 58.540 57.345 0.035 0.000 1.304 283 W CB -1.427 27.944 29.460 -0.148 0.000 1.148 283 W HN 0.236 nan 8.180 nan 0.000 0.494 284 P HA -0.170 nan 4.420 nan 0.000 0.214 284 P C 1.863 178.996 177.300 -0.280 0.000 1.163 284 P CA 3.228 66.142 63.100 -0.310 0.000 0.889 284 P CB -0.892 30.766 31.700 -0.070 0.000 0.790 285 G N -1.494 107.236 108.800 -0.115 0.000 2.505 285 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.220 285 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.220 285 G C 1.600 176.440 174.900 -0.099 0.000 1.145 285 G CA 0.908 45.965 45.100 -0.073 0.000 0.761 285 G HN 0.235 nan 8.290 nan 0.000 0.571 286 Y N 0.619 120.788 120.300 -0.219 0.000 2.128 286 Y HA -0.067 4.479 4.550 -0.007 0.000 0.284 286 Y C 2.644 178.323 175.900 -0.368 0.000 1.154 286 Y CA 1.488 59.466 58.100 -0.203 0.000 1.149 286 Y CB -0.223 38.209 38.460 -0.045 0.000 0.976 286 Y HN 0.115 nan 8.280 nan 0.000 0.505 287 L N -0.971 119.921 121.223 -0.551 0.000 2.042 287 L HA -0.339 3.997 4.340 -0.007 0.000 0.210 287 L C 2.434 179.136 176.870 -0.280 0.000 1.076 287 L CA 1.953 56.493 54.840 -0.499 0.000 0.749 287 L CB -0.795 40.885 42.059 -0.632 0.000 0.893 287 L HN 0.482 nan 8.230 nan 0.000 0.432 288 C N -0.220 118.933 119.300 -0.245 0.000 2.413 288 C HA -0.183 4.273 4.460 -0.007 0.000 0.276 288 C C 2.756 177.649 174.990 -0.162 0.000 1.236 288 C CA 0.684 59.604 59.018 -0.164 0.000 1.735 288 C CB -0.774 26.889 27.740 -0.128 0.000 2.031 288 C HN 0.439 nan 8.230 nan 0.000 0.474 289 K N 0.913 121.188 120.400 -0.208 0.000 2.057 289 K HA -0.129 4.188 4.320 -0.007 0.000 0.207 289 K C 1.771 178.241 176.600 -0.216 0.000 1.049 289 K CA 1.749 57.912 56.287 -0.207 0.000 0.931 289 K CB -0.431 31.924 32.500 -0.243 0.000 0.714 289 K HN 0.738 nan 8.250 nan 0.000 0.440 290 I N -1.820 118.578 120.570 -0.287 0.000 2.761 290 I HA -0.107 4.059 4.170 -0.007 0.000 0.261 290 I C 1.705 177.766 176.117 -0.092 0.000 1.198 290 I CA 0.976 62.161 61.300 -0.191 0.000 1.482 290 I CB -0.147 37.743 38.000 -0.183 0.000 1.100 290 I HN -0.032 nan 8.210 nan 0.000 0.445 291 L N 0.854 122.023 121.223 -0.090 0.000 2.446 291 L HA 0.121 4.457 4.340 -0.007 0.000 0.219 291 L C 0.652 177.498 176.870 -0.039 0.000 1.116 291 L CA 0.103 54.916 54.840 -0.044 0.000 0.844 291 L CB -0.602 41.436 42.059 -0.036 0.000 0.970 291 L HN 0.283 nan 8.230 nan 0.000 0.457 292 N N 1.927 120.593 118.700 -0.057 0.000 2.429 292 N HA -0.116 4.620 4.740 -0.007 0.000 0.271 292 N C 0.489 175.979 175.510 -0.032 0.000 1.272 292 N CA 0.726 53.749 53.050 -0.046 0.000 0.921 292 N CB -0.366 38.087 38.487 -0.057 0.000 1.128 292 N HN 0.200 nan 8.380 nan 0.000 0.481 293 N N 0.505 119.192 118.700 -0.021 0.000 2.708 293 N HA -0.269 4.467 4.740 -0.007 0.000 0.251 293 N C -0.637 174.868 175.510 -0.008 0.000 1.123 293 N CA 0.326 53.368 53.050 -0.013 0.000 0.739 293 N CB -0.448 38.030 38.487 -0.015 0.000 1.113 293 N HN 0.611 nan 8.380 nan 0.000 0.561 294 A N 0.721 123.538 122.820 -0.006 0.000 2.498 294 A HA 0.229 4.545 4.320 -0.007 0.000 0.239 294 A C 0.724 178.317 177.584 0.015 0.000 1.068 294 A CA 0.044 52.084 52.037 0.005 0.000 0.766 294 A CB 0.369 19.376 19.000 0.011 0.000 1.003 294 A HN 0.452 nan 8.150 nan 0.000 0.497 295 M N 3.741 123.353 119.600 0.019 0.000 2.251 295 M HA 0.362 4.838 4.480 -0.007 0.000 0.346 295 M C -0.357 175.968 176.300 0.041 0.000 1.499 295 M CA 0.020 55.334 55.300 0.023 0.000 1.128 295 M CB 0.045 32.656 32.600 0.019 0.000 1.809 295 M HN 0.736 nan 8.290 nan 0.000 0.464 296 V N 3.966 123.907 119.914 0.044 0.000 2.604 296 V HA 0.876 4.992 4.120 -0.007 0.000 0.305 296 V C -0.263 175.877 176.094 0.077 0.000 1.043 296 V CA -0.793 61.553 62.300 0.077 0.000 0.888 296 V CB 1.463 33.336 31.823 0.083 0.000 0.995 296 V HN 0.952 nan 8.190 nan 0.000 0.429 297 A N 6.669 129.568 122.820 0.132 0.000 2.492 297 A HA 0.697 5.013 4.320 -0.007 0.000 0.254 297 A C -2.234 175.444 177.584 0.157 0.000 1.091 297 A CA -1.026 51.048 52.037 0.062 0.000 0.768 297 A CB -0.516 18.523 19.000 0.066 0.000 1.028 297 A HN 0.859 nan 8.150 nan 0.000 0.498 298 P HA 0.105 nan 4.420 nan 0.000 0.272 298 P C 0.744 178.160 177.300 0.193 0.000 1.223 298 P CA -0.300 62.845 63.100 0.075 0.000 0.784 298 P CB 0.603 32.300 31.700 -0.005 0.000 0.923 299 E N 2.276 122.585 120.200 0.183 0.000 2.204 299 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 299 E C 1.023 177.794 176.600 0.285 0.000 0.989 299 E CA 0.920 57.467 56.400 0.245 0.000 0.824 299 E CB -0.324 29.428 29.700 0.087 0.000 0.756 299 E HN 0.485 nan 8.360 nan 0.000 0.477 300 E N 2.157 122.441 120.200 0.141 0.000 2.409 300 E HA -0.162 4.184 4.350 -0.007 0.000 0.198 300 E C 2.175 178.805 176.600 0.049 0.000 1.024 300 E CA 1.041 57.495 56.400 0.091 0.000 0.861 300 E CB -0.594 29.130 29.700 0.040 0.000 0.788 300 E HN 0.737 nan 8.360 nan 0.000 0.521 301 I N -3.173 117.369 120.570 -0.046 0.000 3.578 301 I HA 0.225 4.391 4.170 -0.007 0.000 0.295 301 I C 0.138 176.161 176.117 -0.157 0.000 1.280 301 I CA -0.434 60.717 61.300 -0.249 0.000 1.347 301 I CB -0.274 37.351 38.000 -0.626 0.000 1.051 301 I HN -0.294 nan 8.210 nan 0.000 0.460 302 F N 3.227 123.213 119.950 0.060 0.000 2.438 302 F HA 0.334 4.858 4.527 -0.004 0.000 0.356 302 F C 0.808 176.703 175.800 0.158 0.000 1.099 302 F CA -0.096 58.045 58.000 0.236 0.000 1.185 302 F CB 0.503 39.616 39.000 0.188 0.000 1.115 302 F HN 0.078 nan 8.300 nan 0.000 0.526 303 Q N 5.170 125.144 119.800 0.291 0.000 2.259 303 Q HA 0.304 4.640 4.340 -0.007 0.000 0.246 303 Q C -2.192 173.918 176.000 0.183 0.000 0.920 303 Q CA -2.030 53.893 55.803 0.200 0.000 0.895 303 Q CB 0.757 29.599 28.738 0.173 0.000 1.220 303 Q HN 0.318 nan 8.270 nan 0.000 0.439 304 P HA -0.003 nan 4.420 nan 0.000 0.271 304 P C -0.274 177.098 177.300 0.121 0.000 1.218 304 P CA -0.107 63.069 63.100 0.127 0.000 0.780 304 P CB 0.724 32.488 31.700 0.106 0.000 0.901 305 E N 3.863 124.127 120.200 0.108 0.000 2.415 305 E HA 0.066 4.412 4.350 -0.007 0.000 0.260 305 E C -1.675 174.981 176.600 0.093 0.000 1.016 305 E CA -1.587 54.871 56.400 0.096 0.000 0.924 305 E CB 0.032 29.782 29.700 0.082 0.000 0.961 305 E HN 0.280 nan 8.360 nan 0.000 0.459 306 P HA 0.110 nan 4.420 nan 0.000 0.269 306 P C -2.496 174.855 177.300 0.084 0.000 1.209 306 P CA -1.064 62.097 63.100 0.102 0.000 0.776 306 P CB -0.302 31.469 31.700 0.118 0.000 0.876 307 P HA -0.020 nan 4.420 nan 0.000 0.266 307 P C -0.113 177.233 177.300 0.076 0.000 1.186 307 P CA 0.457 63.600 63.100 0.072 0.000 0.767 307 P CB 0.335 32.076 31.700 0.069 0.000 0.820 308 E N 2.489 122.732 120.200 0.071 0.000 2.202 308 E HA 0.570 4.916 4.350 -0.007 0.000 0.272 308 E C -2.488 174.175 176.600 0.104 0.000 0.951 308 E CA -2.562 53.889 56.400 0.085 0.000 0.813 308 E CB 0.168 29.906 29.700 0.064 0.000 1.151 308 E HN 0.215 nan 8.360 nan 0.000 0.398 309 P HA 0.027 nan 4.420 nan 0.000 0.269 309 P C -0.537 176.883 177.300 0.201 0.000 1.209 309 P CA -0.051 63.130 63.100 0.134 0.000 0.776 309 P CB 0.545 32.313 31.700 0.114 0.000 0.876 310 E N 0.209 120.470 120.200 0.101 0.000 2.474 310 E HA 0.045 4.391 4.350 -0.007 0.000 0.195 310 E C 0.308 176.946 176.600 0.064 0.000 1.039 310 E CA 0.017 56.483 56.400 0.110 0.000 0.881 310 E CB 0.286 30.020 29.700 0.057 0.000 0.970 310 E HN 0.613 nan 8.360 nan 0.000 0.486 311 E N -0.306 119.837 120.200 -0.096 0.000 2.437 311 E HA 0.218 4.564 4.350 -0.007 0.000 0.280 311 E C -0.959 175.119 176.600 -0.871 0.000 1.044 311 E CA -1.060 55.135 56.400 -0.341 0.000 0.826 311 E CB 0.360 29.950 29.700 -0.184 0.000 1.358 311 E HN -0.220 nan 8.360 nan 0.000 0.459 312 N N 1.259 119.367 118.700 -0.985 0.000 2.416 312 N HA 0.034 4.770 4.740 -0.007 0.000 0.271 312 N C -0.248 175.047 175.510 -0.358 0.000 1.245 312 N CA -0.052 52.517 53.050 -0.801 0.000 0.940 312 N CB 0.454 38.718 38.487 -0.372 0.000 1.175 312 N HN 0.478 nan 8.380 nan 0.000 0.483 313 L N 4.131 125.138 121.223 -0.360 0.000 2.640 313 L HA 0.346 4.682 4.340 -0.007 0.000 0.230 313 L C 0.120 176.814 176.870 -0.294 0.000 1.123 313 L CA -0.073 54.586 54.840 -0.303 0.000 0.900 313 L CB -1.000 40.858 42.059 -0.336 0.000 1.146 313 L HN 0.373 nan 8.230 nan 0.000 0.484 314 F N 0.520 120.351 119.950 -0.198 0.000 2.485 314 F HA 0.272 4.794 4.527 -0.007 0.000 0.327 314 F C 0.982 176.717 175.800 -0.108 0.000 1.203 314 F CA 0.462 58.364 58.000 -0.163 0.000 1.295 314 F CB 0.353 39.243 39.000 -0.183 0.000 1.191 314 F HN -0.192 nan 8.300 nan 0.000 0.588 315 K N 0.462 120.946 120.400 0.141 0.000 2.523 315 K HA 0.355 4.671 4.320 -0.007 0.000 0.257 315 K C -1.388 175.244 176.600 0.053 0.000 0.932 315 K CA -0.839 55.484 56.287 0.061 0.000 0.812 315 K CB 2.029 34.541 32.500 0.021 0.000 1.326 315 K HN 0.252 nan 8.250 nan 0.000 0.433 316 V N 1.719 121.651 119.914 0.030 0.000 2.557 316 V HA 0.188 4.304 4.120 -0.007 0.000 0.301 316 V C 1.492 177.593 176.094 0.012 0.000 1.026 316 V CA 2.047 64.355 62.300 0.012 0.000 1.137 316 V CB 0.204 32.034 31.823 0.010 0.000 0.917 316 V HN 1.100 nan 8.190 nan 0.000 0.484 317 G N 3.450 112.253 108.800 0.005 0.000 2.352 317 G HA2 -0.167 3.790 3.960 -0.007 0.000 0.204 317 G HA3 -0.167 3.790 3.960 -0.007 0.000 0.204 317 G C 0.173 175.089 174.900 0.027 0.000 1.004 317 G CA -0.094 45.012 45.100 0.011 0.000 0.648 317 G HN 0.620 nan 8.290 nan 0.000 0.491 318 Q N 0.998 120.824 119.800 0.044 0.000 2.392 318 Q HA 0.541 4.877 4.340 -0.007 0.000 0.262 318 Q C 0.064 176.117 176.000 0.087 0.000 1.003 318 Q CA 0.442 56.290 55.803 0.076 0.000 0.888 318 Q CB 0.836 29.645 28.738 0.119 0.000 1.260 318 Q HN 0.355 nan 8.270 nan 0.000 0.435 319 K N 1.389 121.855 120.400 0.110 0.000 2.166 319 K HA 0.654 4.970 4.320 -0.007 0.000 0.245 319 K C -0.995 175.657 176.600 0.087 0.000 0.967 319 K CA -0.608 55.768 56.287 0.148 0.000 0.863 319 K CB 1.052 33.725 32.500 0.289 0.000 1.107 319 K HN 0.396 nan 8.250 nan 0.000 0.436 320 L N -2.163 119.131 121.223 0.118 0.000 3.041 320 L HA 0.472 4.808 4.340 -0.007 0.000 0.278 320 L C -1.425 175.564 176.870 0.198 0.000 1.051 320 L CA -0.942 53.960 54.840 0.104 0.000 0.957 320 L CB 0.969 43.246 42.059 0.365 0.000 1.538 320 L HN 0.490 nan 8.230 nan 0.000 0.393 321 E N 0.248 120.569 120.200 0.202 0.000 2.175 321 E HA 0.816 5.162 4.350 -0.007 0.000 0.278 321 E C -0.952 175.835 176.600 0.311 0.000 0.969 321 E CA -0.775 55.807 56.400 0.303 0.000 0.796 321 E CB 1.959 31.845 29.700 0.310 0.000 1.104 321 E HN 0.902 nan 8.360 nan 0.000 0.395 322 A N 2.423 125.416 122.820 0.288 0.000 2.486 322 A HA 0.450 4.766 4.320 -0.007 0.000 0.300 322 A C -0.649 177.173 177.584 0.397 0.000 1.048 322 A CA -0.700 51.509 52.037 0.287 0.000 0.696 322 A CB 1.264 20.309 19.000 0.075 0.000 1.278 322 A HN 0.405 nan 8.150 nan 0.000 0.405 323 V N 2.046 122.170 119.914 0.349 0.000 2.740 323 V HA 0.111 4.227 4.120 -0.007 0.000 0.303 323 V C 0.275 176.536 176.094 0.279 0.000 1.054 323 V CA 0.290 62.730 62.300 0.233 0.000 1.106 323 V CB 1.166 33.076 31.823 0.145 0.000 0.957 323 V HN 0.910 nan 8.190 nan 0.000 0.486 324 D N 4.083 124.487 120.400 0.007 0.000 2.380 324 D HA 0.159 4.795 4.640 -0.007 0.000 0.230 324 D C 0.982 177.238 176.300 -0.073 0.000 1.154 324 D CA -0.269 53.615 54.000 -0.193 0.000 0.859 324 D CB 0.941 41.391 40.800 -0.583 0.000 1.045 324 D HN 0.485 nan 8.370 nan 0.000 0.495 325 K N 2.417 122.815 120.400 -0.002 0.000 2.360 325 K HA -0.123 4.193 4.320 -0.007 0.000 0.201 325 K C 1.265 177.848 176.600 -0.029 0.000 1.046 325 K CA 0.903 57.140 56.287 -0.083 0.000 0.940 325 K CB 0.320 32.657 32.500 -0.272 0.000 0.748 325 K HN 0.421 nan 8.250 nan 0.000 0.465 326 K N 0.300 120.706 120.400 0.009 0.000 2.305 326 K HA 0.040 4.356 4.320 -0.007 0.000 0.199 326 K C 0.363 176.969 176.600 0.010 0.000 1.047 326 K CA 0.542 56.849 56.287 0.032 0.000 0.976 326 K CB 0.252 32.810 32.500 0.097 0.000 0.765 326 K HN 0.106 nan 8.250 nan 0.000 0.474 327 N N 1.260 119.927 118.700 -0.054 0.000 2.752 327 N HA 0.114 4.850 4.740 -0.007 0.000 0.260 327 N C -2.522 172.915 175.510 -0.123 0.000 1.562 327 N CA -0.919 52.081 53.050 -0.083 0.000 0.788 327 N CB 1.496 39.882 38.487 -0.169 0.000 1.192 327 N HN -0.070 nan 8.380 nan 0.000 0.503 328 P HA -0.158 nan 4.420 nan 0.000 0.228 328 P C 1.301 178.280 177.300 -0.535 0.000 1.151 328 P CA 0.930 63.934 63.100 -0.160 0.000 0.770 328 P CB 0.475 32.204 31.700 0.049 0.000 0.786 329 Q N -0.239 119.239 119.800 -0.537 0.000 2.364 329 Q HA -0.066 4.270 4.340 -0.007 0.000 0.209 329 Q C 0.341 176.071 176.000 -0.450 0.000 0.977 329 Q CA 0.683 56.001 55.803 -0.810 0.000 0.885 329 Q CB -0.375 28.207 28.738 -0.261 0.000 0.941 329 Q HN 0.255 nan 8.270 nan 0.000 0.464 330 L N 1.451 122.505 121.223 -0.281 0.000 2.295 330 L HA 0.466 4.802 4.340 -0.007 0.000 0.285 330 L C -0.470 176.333 176.870 -0.111 0.000 1.035 330 L CA -0.659 54.081 54.840 -0.167 0.000 0.806 330 L CB 1.521 43.447 42.059 -0.221 0.000 1.214 330 L HN 0.108 nan 8.230 nan 0.000 0.426 331 I N 2.155 122.707 120.570 -0.030 0.000 2.465 331 I HA 0.456 4.622 4.170 -0.007 0.000 0.291 331 I C -0.787 175.356 176.117 0.043 0.000 1.014 331 I CA -0.351 60.953 61.300 0.007 0.000 1.093 331 I CB 2.037 39.962 38.000 -0.125 0.000 1.267 331 I HN 0.618 nan 8.210 nan 0.000 0.431 332 C N 3.813 123.200 119.300 0.144 0.000 2.898 332 C HA 0.343 4.799 4.460 -0.007 0.000 0.304 332 C C 0.241 175.344 174.990 0.188 0.000 1.237 332 C CA -1.201 57.895 59.018 0.130 0.000 1.529 332 C CB 1.333 29.181 27.740 0.180 0.000 2.021 332 C HN 0.927 nan 8.230 nan 0.000 0.474 333 C N 2.849 122.148 119.300 -0.002 0.000 2.523 333 C HA 0.504 4.960 4.460 -0.007 0.000 0.406 333 C C 0.667 175.741 174.990 0.138 0.000 1.449 333 C CA 1.047 60.065 59.018 0.000 0.000 1.588 333 C CB -1.810 25.573 27.740 -0.595 0.000 2.514 333 C HN 1.143 nan 8.230 nan 0.000 0.606 334 A N 5.101 128.024 122.820 0.172 0.000 2.552 334 A HA 0.919 5.235 4.320 -0.007 0.000 0.288 334 A C -0.425 177.157 177.584 -0.004 0.000 1.193 334 A CA -0.400 51.572 52.037 -0.107 0.000 0.713 334 A CB 1.625 20.320 19.000 -0.508 0.000 1.305 334 A HN 0.812 nan 8.150 nan 0.000 0.424 335 T N 0.306 114.769 114.554 -0.152 0.000 2.916 335 T HA 0.477 4.823 4.350 -0.007 0.000 0.298 335 T C -0.879 173.690 174.700 -0.217 0.000 1.031 335 T CA -0.390 61.655 62.100 -0.091 0.000 0.993 335 T CB 1.496 70.347 68.868 -0.029 0.000 1.045 335 T HN 0.640 nan 8.240 nan 0.000 0.454 336 V N 3.176 122.987 119.914 -0.173 0.000 2.446 336 V HA 0.078 4.194 4.120 -0.007 0.000 0.276 336 V C 0.949 176.958 176.094 -0.142 0.000 1.030 336 V CA 0.344 62.516 62.300 -0.215 0.000 1.033 336 V CB 0.737 32.459 31.823 -0.168 0.000 0.993 336 V HN 0.924 nan 8.190 nan 0.000 0.477 337 D N 3.120 123.413 120.400 -0.178 0.000 2.240 337 D HA 0.384 5.020 4.640 -0.007 0.000 0.206 337 D C 0.566 176.832 176.300 -0.058 0.000 0.963 337 D CA 1.219 55.165 54.000 -0.090 0.000 0.863 337 D CB 0.465 41.251 40.800 -0.023 0.000 0.973 337 D HN 0.783 nan 8.370 nan 0.000 0.501 338 A N -0.654 122.110 122.820 -0.092 0.000 2.597 338 A HA 0.615 4.931 4.320 -0.007 0.000 0.292 338 A C -1.734 175.877 177.584 0.044 0.000 1.057 338 A CA -0.604 51.418 52.037 -0.024 0.000 0.674 338 A CB 0.815 19.785 19.000 -0.051 0.000 1.278 338 A HN 0.043 nan 8.150 nan 0.000 0.416 339 I N 1.120 121.793 120.570 0.170 0.000 2.607 339 I HA 0.424 4.591 4.170 -0.007 0.000 0.290 339 I C -0.998 175.265 176.117 0.243 0.000 1.129 339 I CA -0.686 60.751 61.300 0.230 0.000 1.042 339 I CB 2.558 40.629 38.000 0.118 0.000 1.242 339 I HN 0.432 nan 8.210 nan 0.000 0.421 340 K N 6.281 126.834 120.400 0.256 0.000 2.572 340 K HA 0.386 4.702 4.320 -0.007 0.000 0.244 340 K C -0.370 176.266 176.600 0.060 0.000 0.965 340 K CA -0.482 55.852 56.287 0.078 0.000 0.943 340 K CB 1.075 33.524 32.500 -0.086 0.000 1.154 340 K HN 0.721 nan 8.250 nan 0.000 0.447 341 D N 1.596 122.028 120.400 0.054 0.000 4.134 341 D HA -0.276 4.360 4.640 -0.007 0.000 0.141 341 D C 0.071 176.435 176.300 0.106 0.000 0.779 341 D CA 1.685 55.718 54.000 0.054 0.000 1.126 341 D CB -0.379 40.441 40.800 0.034 0.000 0.523 341 D HN 0.494 nan 8.370 nan 0.000 0.513 342 D N 1.329 121.820 120.400 0.152 0.000 2.339 342 D HA 0.069 4.705 4.640 -0.007 0.000 0.217 342 D C 0.188 176.665 176.300 0.296 0.000 1.050 342 D CA 0.596 54.784 54.000 0.314 0.000 0.856 342 D CB 0.200 41.188 40.800 0.314 0.000 0.922 342 D HN 0.116 nan 8.370 nan 0.000 0.518 343 Q N 0.828 120.754 119.800 0.210 0.000 2.271 343 Q HA 0.413 4.749 4.340 -0.007 0.000 0.258 343 Q C 0.236 176.442 176.000 0.344 0.000 0.936 343 Q CA -0.490 55.471 55.803 0.263 0.000 0.909 343 Q CB 2.552 31.418 28.738 0.214 0.000 1.253 343 Q HN 0.331 nan 8.270 nan 0.000 0.440 344 I N -1.391 119.312 120.570 0.222 0.000 2.648 344 I HA 0.440 4.606 4.170 -0.007 0.000 0.304 344 I C -0.323 175.734 176.117 -0.100 0.000 1.009 344 I CA -0.879 60.437 61.300 0.027 0.000 1.114 344 I CB 2.166 39.965 38.000 -0.334 0.000 1.293 344 I HN 0.490 nan 8.210 nan 0.000 0.449 345 H N 5.133 123.844 119.070 -0.599 0.000 2.581 345 H HA 0.464 5.016 4.556 -0.006 0.000 0.308 345 H C -1.456 173.457 175.328 -0.690 0.000 1.040 345 H CA -0.630 54.806 56.048 -1.020 0.000 1.231 345 H CB 1.825 30.596 29.762 -1.650 0.000 1.396 345 H HN 0.537 nan 8.280 nan 0.000 0.467 346 V N 6.070 125.372 119.914 -1.019 0.000 2.406 346 V HA 0.122 4.238 4.120 -0.007 0.000 0.272 346 V C 0.458 175.926 176.094 -1.044 0.000 1.043 346 V CA -0.321 61.382 62.300 -0.995 0.000 0.915 346 V CB 1.331 32.458 31.823 -1.159 0.000 0.988 346 V HN 0.870 nan 8.190 nan 0.000 0.466 347 T N 2.246 116.345 114.554 -0.759 0.000 2.888 347 T HA 0.715 5.061 4.350 -0.007 0.000 0.284 347 T C -0.782 173.641 174.700 -0.462 0.000 1.017 347 T CA -0.543 61.268 62.100 -0.481 0.000 1.022 347 T CB 1.297 70.025 68.868 -0.233 0.000 1.013 347 T HN 0.154 nan 8.240 nan 0.000 0.465 348 F N 1.620 121.572 119.950 0.003 0.000 2.385 348 F HA 0.336 4.859 4.527 -0.007 0.000 0.360 348 F C 0.228 176.149 175.800 0.203 0.000 1.122 348 F CA -1.005 57.061 58.000 0.109 0.000 1.090 348 F CB 0.804 39.865 39.000 0.101 0.000 1.150 348 F HN 0.501 nan 8.300 nan 0.000 0.472 349 D N 2.139 122.701 120.400 0.269 0.000 2.425 349 D HA 0.329 4.965 4.640 -0.007 0.000 0.247 349 D C 1.238 177.616 176.300 0.130 0.000 1.147 349 D CA 0.883 54.996 54.000 0.190 0.000 0.879 349 D CB 1.001 41.929 40.800 0.213 0.000 1.179 349 D HN 0.849 nan 8.370 nan 0.000 0.456 350 G N 1.037 109.863 108.800 0.044 0.000 2.179 350 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.260 350 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.260 350 G C -0.282 174.453 174.900 -0.275 0.000 0.977 350 G CA -0.205 44.803 45.100 -0.152 0.000 0.641 350 G HN 0.459 nan 8.290 nan 0.000 0.533 351 W N 1.991 123.354 121.300 0.105 0.000 2.570 351 W HA 0.676 5.331 4.660 -0.008 0.000 0.337 351 W C 1.132 177.766 176.519 0.190 0.000 1.067 351 W CA -1.218 56.222 57.345 0.158 0.000 1.229 351 W CB 0.701 30.264 29.460 0.172 0.000 1.355 351 W HN 0.314 nan 8.180 nan 0.000 0.555 352 R N 1.095 121.864 120.500 0.449 0.000 2.585 352 R HA 0.128 4.464 4.340 -0.007 0.000 0.275 352 R C 1.006 177.479 176.300 0.288 0.000 1.018 352 R CA 0.479 56.750 56.100 0.285 0.000 1.072 352 R CB 0.056 30.483 30.300 0.211 0.000 0.953 352 R HN 0.839 nan 8.270 nan 0.000 0.419 353 G N 2.237 111.155 108.800 0.196 0.000 2.726 353 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.207 353 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.207 353 G C 1.142 176.113 174.900 0.118 0.000 1.157 353 G CA 0.520 45.722 45.100 0.170 0.000 0.787 353 G HN 0.833 nan 8.290 nan 0.000 0.539 354 A N -0.148 122.697 122.820 0.042 0.000 2.119 354 A HA 0.285 4.601 4.320 -0.007 0.000 0.217 354 A C 1.596 178.955 177.584 -0.376 0.000 1.153 354 A CA 0.519 52.443 52.037 -0.188 0.000 0.692 354 A CB -0.193 18.613 19.000 -0.323 0.000 0.799 354 A HN 0.351 nan 8.150 nan 0.000 0.458 355 F N 0.555 120.543 119.950 0.063 0.000 2.727 355 F HA 0.160 4.683 4.527 -0.005 0.000 0.302 355 F C 0.050 175.998 175.800 0.247 0.000 1.097 355 F CA -0.974 57.033 58.000 0.013 0.000 1.330 355 F CB -0.020 38.779 39.000 -0.334 0.000 1.084 355 F HN 0.017 nan 8.300 nan 0.000 0.578 356 D N 0.341 120.919 120.400 0.298 0.000 2.378 356 D HA 0.182 4.818 4.640 -0.007 0.000 0.238 356 D C -0.377 176.018 176.300 0.158 0.000 1.180 356 D CA 0.719 54.768 54.000 0.083 0.000 0.895 356 D CB 0.462 41.218 40.800 -0.073 0.000 1.192 356 D HN 0.255 nan 8.370 nan 0.000 0.438 357 Y N -3.045 117.186 120.300 -0.114 0.000 2.641 357 Y HA 0.516 5.061 4.550 -0.007 0.000 0.333 357 Y C -1.735 174.143 175.900 -0.037 0.000 1.174 357 Y CA -1.645 56.473 58.100 0.030 0.000 1.057 357 Y CB 0.351 38.873 38.460 0.103 0.000 1.322 357 Y HN 0.283 nan 8.280 nan 0.000 0.457 358 W N 1.795 123.313 121.300 0.362 0.000 2.381 358 W HA 0.660 5.317 4.660 -0.006 0.000 0.329 358 W C -0.334 176.336 176.519 0.251 0.000 1.157 358 W CA -0.038 57.455 57.345 0.246 0.000 1.240 358 W CB 1.787 31.353 29.460 0.176 0.000 1.199 358 W HN 0.989 nan 8.180 nan 0.000 0.579 359 C N 1.656 121.194 119.300 0.397 0.000 3.285 359 C HA 0.480 4.936 4.460 -0.007 0.000 0.325 359 C C -0.403 174.671 174.990 0.140 0.000 1.304 359 C CA -1.307 57.858 59.018 0.244 0.000 1.319 359 C CB 1.071 28.965 27.740 0.257 0.000 1.640 359 C HN 0.734 nan 8.230 nan 0.000 0.477 360 N N 0.517 119.252 118.700 0.058 0.000 2.479 360 N HA 0.090 4.827 4.740 -0.007 0.000 0.257 360 N C 0.902 176.387 175.510 -0.042 0.000 1.232 360 N CA 0.352 53.398 53.050 -0.007 0.000 0.920 360 N CB 0.713 39.136 38.487 -0.106 0.000 1.105 360 N HN 0.970 nan 8.380 nan 0.000 0.444 361 Y N 2.563 122.866 120.300 0.004 0.000 2.333 361 Y HA -0.001 4.545 4.550 -0.007 0.000 0.290 361 Y C 1.720 177.647 175.900 0.046 0.000 1.144 361 Y CA 0.884 58.998 58.100 0.022 0.000 1.228 361 Y CB -0.244 38.316 38.460 0.166 0.000 0.985 361 Y HN 0.462 nan 8.280 nan 0.000 0.542 362 R N 1.056 121.252 120.500 -0.505 0.000 2.328 362 R HA -0.011 4.325 4.340 -0.007 0.000 0.207 362 R C 1.127 177.342 176.300 -0.142 0.000 1.056 362 R CA 0.578 56.490 56.100 -0.314 0.000 1.016 362 R CB -0.296 29.753 30.300 -0.418 0.000 0.872 362 R HN 0.269 nan 8.270 nan 0.000 0.471 363 S N 0.885 116.515 115.700 -0.116 0.000 2.558 363 S HA -0.030 4.436 4.470 -0.007 0.000 0.291 363 S C 1.086 175.610 174.600 -0.126 0.000 1.306 363 S CA -0.349 57.794 58.200 -0.095 0.000 1.056 363 S CB 0.586 63.749 63.200 -0.062 0.000 0.836 363 S HN 0.187 nan 8.310 nan 0.000 0.504 364 R N 2.503 122.927 120.500 -0.128 0.000 2.310 364 R HA 0.119 4.455 4.340 -0.007 0.000 0.202 364 R C 0.065 176.154 176.300 -0.352 0.000 0.933 364 R CA 0.211 56.199 56.100 -0.187 0.000 1.054 364 R CB -0.510 29.748 30.300 -0.070 0.000 0.985 364 R HN 0.585 nan 8.270 nan 0.000 0.489 365 D N 0.817 121.049 120.400 -0.280 0.000 2.340 365 D HA 0.125 4.761 4.640 -0.007 0.000 0.217 365 D C 0.619 176.689 176.300 -0.383 0.000 1.081 365 D CA 0.199 54.053 54.000 -0.243 0.000 0.842 365 D CB 0.378 41.159 40.800 -0.032 0.000 0.934 365 D HN 0.304 nan 8.370 nan 0.000 0.511 366 I N -2.845 117.368 120.570 -0.595 0.000 2.646 366 I HA 0.631 4.797 4.170 -0.007 0.000 0.299 366 I C -1.059 174.707 176.117 -0.584 0.000 1.036 366 I CA -1.000 60.090 61.300 -0.350 0.000 1.074 366 I CB 1.898 39.886 38.000 -0.020 0.000 1.258 366 I HN -0.383 nan 8.210 nan 0.000 0.430 367 F N 2.807 122.736 119.950 -0.034 0.000 2.613 367 F HA 0.616 5.141 4.527 -0.004 0.000 0.310 367 F C -2.579 172.577 175.800 -1.074 0.000 1.085 367 F CA -2.333 55.230 58.000 -0.730 0.000 0.945 367 F CB 1.888 40.479 39.000 -0.681 0.000 1.298 367 F HN 0.267 nan 8.300 nan 0.000 0.455 368 P HA 0.168 nan 4.420 nan 0.000 0.271 368 P C -0.718 176.357 177.300 -0.374 0.000 1.218 368 P CA -0.227 62.332 63.100 -0.902 0.000 0.780 368 P CB 0.647 31.982 31.700 -0.610 0.000 0.901 369 A N 2.000 124.535 122.820 -0.476 0.000 2.548 369 A HA 0.406 4.722 4.320 -0.007 0.000 0.247 369 A C 1.478 178.832 177.584 -0.383 0.000 1.067 369 A CA 0.950 52.483 52.037 -0.840 0.000 0.757 369 A CB -1.498 16.421 19.000 -1.802 0.000 0.996 369 A HN 0.874 nan 8.150 nan 0.000 0.504 370 G N 1.144 109.912 108.800 -0.053 0.000 2.238 370 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.217 370 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.217 370 G C 0.821 175.811 174.900 0.150 0.000 0.996 370 G CA 0.680 45.861 45.100 0.135 0.000 0.632 370 G HN 0.842 nan 8.290 nan 0.000 0.503 371 W N 0.947 122.207 121.300 -0.066 0.000 2.354 371 W HA -0.040 4.621 4.660 0.002 0.000 0.315 371 W C 2.764 179.217 176.519 -0.110 0.000 1.206 371 W CA 2.549 59.833 57.345 -0.102 0.000 1.290 371 W CB -0.743 28.627 29.460 -0.149 0.000 1.152 371 W HN 0.379 nan 8.180 nan 0.000 0.489 372 C N -0.151 119.255 119.300 0.177 0.000 2.385 372 C HA -0.255 4.201 4.460 -0.007 0.000 0.275 372 C C 2.937 177.948 174.990 0.035 0.000 1.207 372 C CA 1.793 60.851 59.018 0.068 0.000 1.760 372 C CB -1.712 26.092 27.740 0.107 0.000 2.051 372 C HN 0.454 nan 8.230 nan 0.000 0.467 373 A N -0.306 122.560 122.820 0.077 0.000 1.969 373 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 373 A C 2.154 179.715 177.584 -0.038 0.000 1.169 373 A CA 1.561 53.627 52.037 0.047 0.000 0.635 373 A CB -0.512 18.547 19.000 0.099 0.000 0.810 373 A HN 0.645 nan 8.150 nan 0.000 0.445 374 R N -0.005 120.428 120.500 -0.111 0.000 2.235 374 R HA -0.041 4.295 4.340 -0.007 0.000 0.213 374 R C 1.713 177.852 176.300 -0.269 0.000 1.059 374 R CA 1.272 57.252 56.100 -0.200 0.000 0.997 374 R CB -0.023 30.108 30.300 -0.282 0.000 0.884 374 R HN 0.645 nan 8.270 nan 0.000 0.462 375 S N -2.181 113.348 115.700 -0.286 0.000 2.629 375 S HA 0.083 4.549 4.470 -0.007 0.000 0.236 375 S C 0.521 175.057 174.600 -0.107 0.000 1.010 375 S CA -0.153 57.885 58.200 -0.270 0.000 0.981 375 S CB -0.027 62.913 63.200 -0.433 0.000 0.919 375 S HN 0.328 nan 8.310 nan 0.000 0.514 376 C N 2.891 122.154 119.300 -0.063 0.000 4.365 376 C HA -0.158 4.298 4.460 -0.007 0.000 0.299 376 C C 0.145 175.137 174.990 0.003 0.000 1.409 376 C CA 0.401 59.405 59.018 -0.023 0.000 2.007 376 C CB -3.274 24.447 27.740 -0.032 0.000 1.264 376 C HN 0.831 nan 8.230 nan 0.000 0.777 377 H N 1.042 120.072 119.070 -0.066 0.000 2.467 377 H HA 0.386 4.937 4.556 -0.007 0.000 0.326 377 H C -2.183 173.114 175.328 -0.051 0.000 1.094 377 H CA -1.336 54.674 56.048 -0.064 0.000 1.253 377 H CB 1.658 31.367 29.762 -0.089 0.000 1.439 377 H HN 0.147 nan 8.280 nan 0.000 0.479 378 P HA -0.006 nan 4.420 nan 0.000 0.267 378 P C -0.246 177.130 177.300 0.127 0.000 1.200 378 P CA 0.030 63.126 63.100 -0.007 0.000 0.772 378 P CB 0.502 32.143 31.700 -0.100 0.000 0.855 379 M N 2.556 122.192 119.600 0.060 0.000 2.151 379 M HA 0.168 4.644 4.480 -0.007 0.000 0.290 379 M C -1.011 175.233 176.300 -0.094 0.000 0.965 379 M CA -0.759 54.553 55.300 0.021 0.000 0.930 379 M CB 1.791 34.425 32.600 0.056 0.000 1.560 379 M HN 0.270 nan 8.290 nan 0.000 0.438 380 Q N 5.909 125.642 119.800 -0.110 0.000 2.286 380 Q HA 0.354 4.690 4.340 -0.007 0.000 0.267 380 Q C -2.179 173.621 176.000 -0.332 0.000 1.028 380 Q CA -1.559 54.161 55.803 -0.138 0.000 0.901 380 Q CB -0.001 28.702 28.738 -0.058 0.000 1.183 380 Q HN 0.403 nan 8.270 nan 0.000 0.392 381 P HA 0.046 nan 4.420 nan 0.000 0.270 381 P C -2.351 174.753 177.300 -0.326 0.000 1.221 381 P CA -0.946 61.848 63.100 -0.510 0.000 0.788 381 P CB -0.611 31.004 31.700 -0.143 0.000 0.904 382 P HA -0.015 nan 4.420 nan 0.000 0.267 382 P C 0.776 177.922 177.300 -0.258 0.000 1.195 382 P CA 0.568 63.538 63.100 -0.216 0.000 0.773 382 P CB -0.028 31.553 31.700 -0.198 0.000 0.837 383 G N 0.353 108.854 108.800 -0.498 0.000 2.716 383 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.251 383 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.251 383 G C -0.072 174.456 174.900 -0.620 0.000 1.224 383 G CA -0.137 44.339 45.100 -1.039 0.000 0.891 383 G HN 0.574 nan 8.290 nan 0.000 0.561 384 H N -0.340 118.372 119.070 -0.597 0.000 2.568 384 H HA 0.261 4.813 4.556 -0.007 0.000 0.302 384 H C 0.740 175.909 175.328 -0.264 0.000 1.065 384 H CA 0.021 55.876 56.048 -0.321 0.000 1.140 384 H CB 0.195 29.817 29.762 -0.233 0.000 1.474 384 H HN 0.028 nan 8.280 nan 0.000 0.545 385 K N 0.000 120.257 120.400 -0.239 0.000 2.780 385 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 385 K CA 0.000 56.212 56.287 -0.124 0.000 0.838 385 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543