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 3gr1_1_B DATA FIRST_RESID 170 DATA SEQUENCE AAELDSLLGQ EKERFQVLPG RDKMLYVAAQ NERDTLWARQ VLARGDYDKN DATA SEQUENCE ARVINENEEN KRISIWLDTY YPQLAYYRIH FDEPRKPVFW LSRQRNTMSK DATA SEQUENCE KELEVLSQKL RALMPYADSV NITLMDDVTA AGQAEAGLKQ QALPYSRRNH DATA SEQUENCE KGGVTFVIQG ALDDVEILRA RQFVDSYYRT WGGRYVQFAI ELK 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 170 A HA 0.000 nan 4.320 nan 0.000 0.244 170 A C 0.000 177.586 177.584 0.003 0.000 1.274 170 A CA 0.000 52.040 52.037 0.005 0.000 0.836 170 A CB 0.000 19.003 19.000 0.004 0.000 0.831 171 A N 1.282 124.104 122.820 0.002 0.000 2.016 171 A HA 0.104 4.436 4.320 0.021 0.000 0.217 171 A C 1.688 179.272 177.584 0.001 0.000 1.162 171 A CA 1.550 53.587 52.037 0.001 0.000 0.662 171 A CB -0.551 18.450 19.000 0.001 0.000 0.812 171 A HN 0.727 nan 8.150 nan 0.000 0.450 172 E N 0.391 120.592 120.200 0.002 0.000 2.051 172 E HA -0.180 4.182 4.350 0.021 0.000 0.192 172 E C 1.851 178.451 176.600 -0.000 0.000 0.991 172 E CA 1.099 57.500 56.400 0.001 0.000 0.799 172 E CB -0.638 29.064 29.700 0.004 0.000 0.748 172 E HN 0.505 nan 8.360 nan 0.000 0.449 173 L N 1.514 122.738 121.223 0.001 0.000 1.991 173 L HA -0.294 4.059 4.340 0.021 0.000 0.221 173 L C 2.073 178.941 176.870 -0.003 0.000 1.079 173 L CA 2.192 57.032 54.840 0.000 0.000 0.778 173 L CB -0.660 41.400 42.059 0.003 0.000 0.893 173 L HN 0.165 nan 8.230 nan 0.000 0.437 174 D N -1.158 119.240 120.400 -0.003 0.000 2.190 174 D HA -0.190 4.462 4.640 0.021 0.000 0.200 174 D C 2.262 178.558 176.300 -0.007 0.000 0.992 174 D CA 1.378 55.375 54.000 -0.005 0.000 0.854 174 D CB -0.104 40.694 40.800 -0.004 0.000 0.936 174 D HN 0.141 nan 8.370 nan 0.000 0.462 175 S N -0.401 115.295 115.700 -0.006 0.000 2.357 175 S HA -0.037 4.446 4.470 0.021 0.000 0.221 175 S C 1.696 176.289 174.600 -0.012 0.000 1.031 175 S CA 0.232 58.427 58.200 -0.008 0.000 0.982 175 S CB -0.099 63.097 63.200 -0.006 0.000 0.853 175 S HN 0.129 nan 8.310 nan 0.000 0.458 176 L N 0.863 122.079 121.223 -0.012 0.000 2.187 176 L HA 0.022 4.374 4.340 0.021 0.000 0.213 176 L C 1.237 178.094 176.870 -0.021 0.000 1.100 176 L CA 1.382 56.212 54.840 -0.017 0.000 0.765 176 L CB -0.935 41.115 42.059 -0.016 0.000 0.904 176 L HN 0.291 nan 8.230 nan 0.000 0.437 177 L N -0.868 120.344 121.223 -0.017 0.000 2.984 177 L HA 0.416 4.769 4.340 0.021 0.000 0.246 177 L C 0.562 177.420 176.870 -0.019 0.000 1.268 177 L CA -0.118 54.711 54.840 -0.018 0.000 1.054 177 L CB -0.032 42.019 42.059 -0.012 0.000 1.393 177 L HN 0.055 nan 8.230 nan 0.000 0.532 178 G N -1.351 107.436 108.800 -0.022 0.000 2.482 178 G HA2 0.228 4.201 3.960 0.021 0.000 0.317 178 G HA3 0.228 4.201 3.960 0.021 0.000 0.317 178 G C -0.015 174.869 174.900 -0.027 0.000 1.241 178 G CA -0.298 44.789 45.100 -0.021 0.000 0.967 178 G HN -0.002 nan 8.290 nan 0.000 0.482 179 Q N 0.382 120.166 119.800 -0.027 0.000 2.476 179 Q HA -0.070 4.282 4.340 0.021 0.000 0.215 179 Q C 1.832 177.814 176.000 -0.029 0.000 0.966 179 Q CA 0.365 56.149 55.803 -0.032 0.000 0.976 179 Q CB 0.196 28.916 28.738 -0.030 0.000 0.988 179 Q HN 0.864 nan 8.270 nan 0.000 0.526 180 E N 0.342 120.527 120.200 -0.024 0.000 2.008 180 E HA -0.138 4.225 4.350 0.021 0.000 0.191 180 E C 0.473 177.061 176.600 -0.022 0.000 0.986 180 E CA 0.519 56.908 56.400 -0.019 0.000 0.807 180 E CB -0.398 29.293 29.700 -0.014 0.000 0.766 180 E HN -0.092 nan 8.360 nan 0.000 0.450 181 K N 2.351 122.736 120.400 -0.025 0.000 2.578 181 K HA -0.121 4.211 4.320 0.021 0.000 0.279 181 K C 0.142 176.723 176.600 -0.031 0.000 0.983 181 K CA 0.304 56.575 56.287 -0.026 0.000 1.078 181 K CB 0.241 32.720 32.500 -0.035 0.000 0.852 181 K HN 0.060 nan 8.250 nan 0.000 0.490 182 E N 2.348 122.538 120.200 -0.017 0.000 2.422 182 E HA -0.061 4.302 4.350 0.021 0.000 0.260 182 E C 0.871 177.445 176.600 -0.044 0.000 1.108 182 E CA 0.047 56.443 56.400 -0.007 0.000 0.943 182 E CB 0.683 30.398 29.700 0.026 0.000 0.961 182 E HN 0.542 nan 8.360 nan 0.000 0.443 183 R N 1.831 122.298 120.500 -0.055 0.000 2.151 183 R HA -0.070 4.283 4.340 0.021 0.000 0.220 183 R C 0.358 176.481 176.300 -0.294 0.000 1.120 183 R CA 1.532 57.500 56.100 -0.221 0.000 0.882 183 R CB -0.582 29.586 30.300 -0.220 0.000 0.806 183 R HN 0.392 nan 8.270 nan 0.000 0.440 184 F N -0.059 119.911 119.950 0.033 0.000 2.368 184 F HA 0.412 4.951 4.527 0.020 0.000 0.315 184 F C 0.250 176.052 175.800 0.004 0.000 1.145 184 F CA -0.187 57.826 58.000 0.022 0.000 1.095 184 F CB 0.765 39.788 39.000 0.038 0.000 1.286 184 F HN 0.191 nan 8.300 nan 0.000 0.530 185 Q N 1.095 121.015 119.800 0.200 0.000 2.263 185 Q HA 0.513 4.866 4.340 0.021 0.000 0.266 185 Q C -1.856 174.189 176.000 0.074 0.000 1.002 185 Q CA -0.758 55.105 55.803 0.099 0.000 0.790 185 Q CB 2.429 31.201 28.738 0.057 0.000 1.272 185 Q HN 0.637 nan 8.270 nan 0.000 0.435 186 V N 6.066 126.011 119.914 0.051 0.000 2.313 186 V HA 0.527 4.659 4.120 0.021 0.000 0.278 186 V C -1.188 174.934 176.094 0.046 0.000 1.017 186 V CA -0.428 61.890 62.300 0.029 0.000 0.823 186 V CB 0.671 32.485 31.823 -0.015 0.000 1.010 186 V HN 0.726 nan 8.190 nan 0.000 0.443 187 L N 8.745 130.014 121.223 0.078 0.000 2.307 187 L HA 0.605 4.957 4.340 0.021 0.000 0.282 187 L C -2.187 174.785 176.870 0.170 0.000 1.051 187 L CA -1.835 53.079 54.840 0.124 0.000 0.804 187 L CB 1.878 44.027 42.059 0.150 0.000 1.197 187 L HN 0.437 nan 8.230 nan 0.000 0.431 188 P HA 0.220 nan 4.420 nan 0.000 0.279 188 P C -0.452 176.968 177.300 0.199 0.000 1.239 188 P CA -0.148 63.034 63.100 0.137 0.000 0.789 188 P CB 1.604 33.355 31.700 0.084 0.000 0.933 189 G N 2.327 111.268 108.800 0.235 0.000 2.452 189 G HA2 0.268 4.241 3.960 0.021 0.000 0.324 189 G HA3 0.268 4.241 3.960 0.021 0.000 0.324 189 G C 0.764 175.751 174.900 0.144 0.000 1.214 189 G CA -0.767 44.490 45.100 0.263 0.000 0.947 189 G HN 0.302 nan 8.290 nan 0.000 0.478 190 R N 0.217 120.762 120.500 0.075 0.000 2.276 190 R HA -0.150 4.203 4.340 0.021 0.000 0.243 190 R C 1.148 177.479 176.300 0.052 0.000 1.161 190 R CA 1.708 57.831 56.100 0.037 0.000 1.007 190 R CB 0.187 30.481 30.300 -0.009 0.000 0.867 190 R HN 0.677 nan 8.270 nan 0.000 0.472 191 D N -0.381 120.076 120.400 0.095 0.000 2.342 191 D HA -0.017 4.636 4.640 0.021 0.000 0.221 191 D C -0.183 176.161 176.300 0.073 0.000 1.101 191 D CA -0.164 53.888 54.000 0.086 0.000 0.837 191 D CB 0.237 41.109 40.800 0.120 0.000 0.938 191 D HN -0.211 nan 8.370 nan 0.000 0.508 192 K N -0.005 120.438 120.400 0.071 0.000 3.077 192 K HA -0.163 4.170 4.320 0.021 0.000 0.264 192 K C -0.336 176.279 176.600 0.025 0.000 1.008 192 K CA 0.627 56.941 56.287 0.045 0.000 0.740 192 K CB -1.688 30.828 32.500 0.027 0.000 1.273 192 K HN 0.445 nan 8.250 nan 0.000 0.477 193 M N 0.101 119.719 119.600 0.030 0.000 2.602 193 M HA 0.432 4.925 4.480 0.021 0.000 0.312 193 M C 0.220 176.449 176.300 -0.118 0.000 1.181 193 M CA -0.899 54.344 55.300 -0.094 0.000 0.910 193 M CB 1.795 34.260 32.600 -0.225 0.000 1.723 193 M HN 0.027 nan 8.290 nan 0.000 0.459 194 L N 2.028 123.136 121.223 -0.192 0.000 2.276 194 L HA 0.335 4.688 4.340 0.021 0.000 0.286 194 L C -1.180 175.481 176.870 -0.348 0.000 1.061 194 L CA -0.496 54.255 54.840 -0.148 0.000 0.807 194 L CB 0.515 42.522 42.059 -0.086 0.000 1.177 194 L HN 0.481 nan 8.230 nan 0.000 0.429 195 Y N 2.849 123.145 120.300 -0.006 0.000 2.367 195 Y HA 0.347 4.909 4.550 0.020 0.000 0.342 195 Y C 0.251 176.093 175.900 -0.096 0.000 0.979 195 Y CA -0.536 57.524 58.100 -0.067 0.000 1.161 195 Y CB 1.597 39.988 38.460 -0.115 0.000 1.155 195 Y HN 0.297 nan 8.280 nan 0.000 0.503 196 V N 3.147 123.056 119.914 -0.008 0.000 2.394 196 V HA 0.849 4.982 4.120 0.021 0.000 0.282 196 V C -0.299 175.818 176.094 0.039 0.000 1.031 196 V CA -0.654 61.647 62.300 0.001 0.000 0.881 196 V CB 0.777 32.551 31.823 -0.083 0.000 0.982 196 V HN 0.827 nan 8.190 nan 0.000 0.451 197 A N 6.325 129.180 122.820 0.059 0.000 2.294 197 A HA 0.869 5.201 4.320 0.021 0.000 0.316 197 A C 0.528 178.180 177.584 0.112 0.000 1.359 197 A CA 0.062 52.115 52.037 0.026 0.000 0.956 197 A CB 0.207 19.190 19.000 -0.028 0.000 1.155 197 A HN 1.907 nan 8.150 nan 0.000 0.544 198 A N 1.960 124.860 122.820 0.133 0.000 2.287 198 A HA 0.504 4.837 4.320 0.021 0.000 0.273 198 A C 0.727 178.282 177.584 -0.049 0.000 1.091 198 A CA -0.300 51.791 52.037 0.090 0.000 0.817 198 A CB 0.411 19.539 19.000 0.213 0.000 1.069 198 A HN 0.844 nan 8.150 nan 0.000 0.492 199 Q N -0.587 119.139 119.800 -0.123 0.000 2.384 199 Q HA 0.091 4.443 4.340 0.021 0.000 0.207 199 Q C -0.489 175.464 176.000 -0.079 0.000 0.904 199 Q CA 0.657 56.397 55.803 -0.106 0.000 0.933 199 Q CB 0.169 28.826 28.738 -0.135 0.000 1.077 199 Q HN 0.903 nan 8.270 nan 0.000 0.522 200 N N -2.760 115.905 118.700 -0.059 0.000 3.116 200 N HA 0.052 4.805 4.740 0.021 0.000 0.244 200 N C -0.136 175.371 175.510 -0.005 0.000 1.485 200 N CA -0.516 52.511 53.050 -0.037 0.000 0.884 200 N CB 0.499 38.960 38.487 -0.044 0.000 1.415 200 N HN -0.361 nan 8.380 nan 0.000 0.524 201 E N 0.306 120.508 120.200 0.004 0.000 2.031 201 E HA -0.182 4.180 4.350 0.021 0.000 0.193 201 E C 1.445 178.076 176.600 0.051 0.000 0.994 201 E CA 1.204 57.618 56.400 0.023 0.000 0.800 201 E CB -0.316 29.396 29.700 0.020 0.000 0.752 201 E HN 0.656 nan 8.360 nan 0.000 0.447 202 R N 0.869 121.395 120.500 0.044 0.000 2.081 202 R HA -0.161 4.192 4.340 0.021 0.000 0.235 202 R C 1.645 178.028 176.300 0.138 0.000 1.131 202 R CA 1.683 57.826 56.100 0.071 0.000 0.960 202 R CB -0.085 30.235 30.300 0.034 0.000 0.856 202 R HN 0.022 nan 8.270 nan 0.000 0.436 203 D N -0.251 120.218 120.400 0.115 0.000 2.123 203 D HA -0.124 4.529 4.640 0.021 0.000 0.196 203 D C 1.725 178.276 176.300 0.417 0.000 0.992 203 D CA 1.797 55.934 54.000 0.228 0.000 0.833 203 D CB -0.400 40.386 40.800 -0.022 0.000 0.954 203 D HN 0.259 nan 8.370 nan 0.000 0.455 204 T N 0.845 115.546 114.554 0.244 0.000 2.699 204 T HA -0.167 4.196 4.350 0.021 0.000 0.268 204 T C 1.841 176.637 174.700 0.160 0.000 1.036 204 T CA 0.590 62.807 62.100 0.195 0.000 1.147 204 T CB -0.275 68.648 68.868 0.092 0.000 0.862 204 T HN 0.030 nan 8.240 nan 0.000 0.446 205 L N -0.529 120.788 121.223 0.158 0.000 2.141 205 L HA 0.092 4.445 4.340 0.021 0.000 0.209 205 L C 1.922 178.883 176.870 0.151 0.000 1.094 205 L CA 1.204 56.116 54.840 0.120 0.000 0.763 205 L CB -0.704 41.424 42.059 0.115 0.000 0.908 205 L HN 0.446 nan 8.230 nan 0.000 0.437 206 W N -0.137 121.203 121.300 0.066 0.000 2.408 206 W HA -0.099 4.573 4.660 0.019 0.000 0.311 206 W C 2.436 178.944 176.519 -0.018 0.000 1.190 206 W CA 1.974 59.352 57.345 0.056 0.000 1.321 206 W CB -0.469 29.064 29.460 0.122 0.000 1.143 206 W HN 0.147 nan 8.180 nan 0.000 0.501 207 A N 0.797 123.566 122.820 -0.085 0.000 1.892 207 A HA -0.282 4.051 4.320 0.021 0.000 0.218 207 A C 1.969 179.341 177.584 -0.353 0.000 1.188 207 A CA 2.379 54.146 52.037 -0.450 0.000 0.631 207 A CB -0.957 17.840 19.000 -0.339 0.000 0.822 207 A HN 0.317 nan 8.150 nan 0.000 0.447 208 R N -0.778 119.618 120.500 -0.173 0.000 2.139 208 R HA -0.193 4.160 4.340 0.021 0.000 0.243 208 R C 2.401 178.602 176.300 -0.165 0.000 1.145 208 R CA 1.938 57.959 56.100 -0.132 0.000 0.976 208 R CB -0.330 29.937 30.300 -0.055 0.000 0.866 208 R HN 0.770 nan 8.270 nan 0.000 0.449 209 Q N -0.575 119.093 119.800 -0.220 0.000 2.062 209 Q HA -0.046 4.307 4.340 0.021 0.000 0.196 209 Q C 1.798 177.627 176.000 -0.284 0.000 0.967 209 Q CA 1.585 57.260 55.803 -0.213 0.000 0.832 209 Q CB -0.139 28.474 28.738 -0.208 0.000 0.899 209 Q HN 0.143 nan 8.270 nan 0.000 0.442 210 V N 1.170 120.786 119.914 -0.497 0.000 2.231 210 V HA -0.320 3.813 4.120 0.021 0.000 0.248 210 V C 2.404 178.356 176.094 -0.236 0.000 1.054 210 V CA 2.087 64.099 62.300 -0.479 0.000 1.015 210 V CB -0.764 30.588 31.823 -0.785 0.000 0.638 210 V HN 0.457 nan 8.190 nan 0.000 0.444 211 L N 0.111 121.199 121.223 -0.225 0.000 2.013 211 L HA -0.248 4.104 4.340 0.021 0.000 0.212 211 L C 2.724 179.626 176.870 0.053 0.000 1.073 211 L CA 1.964 56.792 54.840 -0.019 0.000 0.753 211 L CB -1.115 40.896 42.059 -0.080 0.000 0.890 211 L HN 0.419 nan 8.230 nan 0.000 0.432 212 A N -0.261 122.532 122.820 -0.044 0.000 2.024 212 A HA -0.188 4.144 4.320 0.021 0.000 0.220 212 A C 2.416 179.977 177.584 -0.039 0.000 1.164 212 A CA 1.456 53.469 52.037 -0.041 0.000 0.643 212 A CB -0.411 18.556 19.000 -0.055 0.000 0.806 212 A HN 0.374 nan 8.150 nan 0.000 0.451 213 R N -1.545 118.932 120.500 -0.038 0.000 2.090 213 R HA 0.008 4.361 4.340 0.021 0.000 0.219 213 R C 1.923 178.206 176.300 -0.029 0.000 1.100 213 R CA 0.824 56.901 56.100 -0.038 0.000 0.991 213 R CB -0.198 30.071 30.300 -0.051 0.000 0.893 213 R HN 0.469 nan 8.270 nan 0.000 0.443 214 G N 0.619 109.442 108.800 0.038 0.000 3.314 214 G HA2 -0.080 3.893 3.960 0.021 0.000 0.238 214 G HA3 -0.080 3.893 3.960 0.021 0.000 0.238 214 G C -0.337 174.294 174.900 -0.449 0.000 1.184 214 G CA -0.119 44.958 45.100 -0.038 0.000 0.806 214 G HN 0.294 nan 8.290 nan 0.000 0.536 215 D N -1.037 119.227 120.400 -0.227 0.000 2.697 215 D HA -0.233 4.420 4.640 0.021 0.000 0.238 215 D C 0.232 176.311 176.300 -0.369 0.000 1.152 215 D CA 0.676 54.524 54.000 -0.253 0.000 0.666 215 D CB -1.529 39.131 40.800 -0.233 0.000 1.037 215 D HN 0.581 nan 8.370 nan 0.000 0.423 216 Y N -0.706 119.536 120.300 -0.096 0.000 2.444 216 Y HA 0.117 4.680 4.550 0.021 0.000 0.249 216 Y C 2.073 177.911 175.900 -0.103 0.000 1.134 216 Y CA 0.099 58.139 58.100 -0.100 0.000 1.261 216 Y CB 0.093 38.483 38.460 -0.118 0.000 1.143 216 Y HN 0.176 nan 8.280 nan 0.000 0.523 217 D N 1.092 121.520 120.400 0.047 0.000 2.322 217 D HA -0.205 4.448 4.640 0.021 0.000 0.210 217 D C 0.937 177.221 176.300 -0.026 0.000 0.983 217 D CA 1.108 55.103 54.000 -0.008 0.000 0.902 217 D CB -0.061 40.724 40.800 -0.024 0.000 0.905 217 D HN 0.355 nan 8.370 nan 0.000 0.483 218 K N -0.315 120.070 120.400 -0.026 0.000 2.367 218 K HA 0.108 4.441 4.320 0.021 0.000 0.194 218 K C 0.471 177.050 176.600 -0.036 0.000 1.027 218 K CA 0.144 56.410 56.287 -0.034 0.000 1.075 218 K CB 0.379 32.856 32.500 -0.038 0.000 0.845 218 K HN 0.169 nan 8.250 nan 0.000 0.529 219 N N -0.010 118.672 118.700 -0.029 0.000 2.266 219 N HA 0.088 4.841 4.740 0.021 0.000 0.217 219 N C -0.343 175.122 175.510 -0.075 0.000 1.211 219 N CA -0.030 52.999 53.050 -0.034 0.000 0.881 219 N CB 1.107 39.595 38.487 0.002 0.000 1.153 219 N HN 0.023 nan 8.380 nan 0.000 0.489 220 A N 0.413 123.183 122.820 -0.083 0.000 2.413 220 A HA 0.795 5.128 4.320 0.021 0.000 0.307 220 A C -0.837 176.630 177.584 -0.196 0.000 1.087 220 A CA -0.514 51.425 52.037 -0.163 0.000 0.750 220 A CB 1.575 20.498 19.000 -0.129 0.000 1.296 220 A HN 0.051 nan 8.150 nan 0.000 0.423 221 R N 0.632 120.955 120.500 -0.294 0.000 2.628 221 R HA 0.578 4.930 4.340 0.021 0.000 0.288 221 R C -1.583 174.631 176.300 -0.144 0.000 0.980 221 R CA -0.579 55.385 56.100 -0.227 0.000 0.891 221 R CB 2.349 32.457 30.300 -0.320 0.000 1.188 221 R HN 0.551 nan 8.270 nan 0.000 0.450 222 V N 5.337 125.207 119.914 -0.074 0.000 2.439 222 V HA 0.469 4.602 4.120 0.021 0.000 0.282 222 V C 0.394 176.491 176.094 0.006 0.000 1.039 222 V CA -0.560 61.720 62.300 -0.033 0.000 0.913 222 V CB 1.128 32.930 31.823 -0.034 0.000 0.983 222 V HN 0.637 nan 8.190 nan 0.000 0.460 223 I N 2.233 122.802 120.570 -0.001 0.000 3.002 223 I HA 0.927 5.109 4.170 0.021 0.000 0.310 223 I C -0.721 175.333 176.117 -0.106 0.000 1.087 223 I CA -0.796 60.471 61.300 -0.054 0.000 1.017 223 I CB 2.683 40.617 38.000 -0.109 0.000 1.226 223 I HN 0.734 nan 8.210 nan 0.000 0.443 224 N N -0.129 118.460 118.700 -0.185 0.000 2.927 224 N HA 0.204 4.957 4.740 0.021 0.000 0.248 224 N C -0.109 175.159 175.510 -0.403 0.000 1.443 224 N CA -0.871 52.040 53.050 -0.230 0.000 0.870 224 N CB 1.104 39.521 38.487 -0.116 0.000 1.444 224 N HN 0.783 nan 8.380 nan 0.000 0.519 225 E N -0.432 119.529 120.200 -0.398 0.000 2.118 225 E HA -0.224 4.139 4.350 0.021 0.000 0.195 225 E C 0.488 176.909 176.600 -0.298 0.000 0.992 225 E CA 1.509 57.614 56.400 -0.491 0.000 0.804 225 E CB -0.072 29.522 29.700 -0.178 0.000 0.741 225 E HN 0.504 nan 8.360 nan 0.000 0.458 226 N N 0.586 119.187 118.700 -0.164 0.000 2.106 226 N HA -0.134 4.619 4.740 0.021 0.000 0.188 226 N C 1.593 177.054 175.510 -0.082 0.000 1.029 226 N CA 1.038 54.039 53.050 -0.081 0.000 0.848 226 N CB -0.181 38.281 38.487 -0.041 0.000 1.007 226 N HN 0.273 nan 8.380 nan 0.000 0.423 227 E N 0.542 120.678 120.200 -0.107 0.000 2.072 227 E HA -0.097 4.266 4.350 0.021 0.000 0.191 227 E C 1.528 178.071 176.600 -0.095 0.000 0.985 227 E CA 0.654 57.009 56.400 -0.075 0.000 0.801 227 E CB 0.116 29.777 29.700 -0.065 0.000 0.750 227 E HN 0.303 nan 8.360 nan 0.000 0.452 228 E N 0.750 120.825 120.200 -0.208 0.000 2.106 228 E HA -0.127 4.236 4.350 0.021 0.000 0.192 228 E C 1.792 178.348 176.600 -0.074 0.000 0.984 228 E CA 0.483 56.776 56.400 -0.178 0.000 0.806 228 E CB -0.257 29.206 29.700 -0.395 0.000 0.750 228 E HN 0.277 nan 8.360 nan 0.000 0.458 229 N N 1.087 119.741 118.700 -0.076 0.000 2.104 229 N HA -0.164 4.589 4.740 0.021 0.000 0.190 229 N C 1.744 177.278 175.510 0.040 0.000 1.024 229 N CA 1.037 54.096 53.050 0.015 0.000 0.853 229 N CB -0.053 38.459 38.487 0.041 0.000 1.008 229 N HN 0.168 nan 8.380 nan 0.000 0.424 230 K N 1.036 121.451 120.400 0.025 0.000 1.987 230 K HA -0.153 4.180 4.320 0.021 0.000 0.216 230 K C 2.194 178.833 176.600 0.064 0.000 1.051 230 K CA 1.223 57.539 56.287 0.048 0.000 0.942 230 K CB -0.219 32.300 32.500 0.032 0.000 0.722 230 K HN 0.087 nan 8.250 nan 0.000 0.444 231 R N 0.693 121.221 120.500 0.046 0.000 2.113 231 R HA -0.195 4.158 4.340 0.021 0.000 0.244 231 R C 2.112 178.463 176.300 0.085 0.000 1.142 231 R CA 1.839 57.978 56.100 0.065 0.000 0.953 231 R CB -0.244 30.081 30.300 0.042 0.000 0.860 231 R HN 0.124 nan 8.270 nan 0.000 0.438 232 I N 0.574 121.162 120.570 0.029 0.000 2.226 232 I HA -0.219 3.964 4.170 0.021 0.000 0.245 232 I C 2.365 178.559 176.117 0.129 0.000 1.100 232 I CA 1.256 62.556 61.300 -0.001 0.000 1.374 232 I CB -1.450 36.455 38.000 -0.159 0.000 1.057 232 I HN 0.167 nan 8.210 nan 0.000 0.413 233 S N 0.965 116.739 115.700 0.124 0.000 2.359 233 S HA -0.151 4.332 4.470 0.021 0.000 0.223 233 S C 2.088 176.810 174.600 0.204 0.000 1.039 233 S CA 1.183 59.504 58.200 0.201 0.000 1.042 233 S CB -0.184 63.143 63.200 0.211 0.000 0.915 233 S HN 0.266 nan 8.310 nan 0.000 0.439 234 I N -0.092 120.582 120.570 0.173 0.000 2.113 234 I HA -0.260 3.923 4.170 0.021 0.000 0.242 234 I C 2.146 178.379 176.117 0.194 0.000 1.064 234 I CA 1.597 62.988 61.300 0.151 0.000 1.320 234 I CB -1.366 36.715 38.000 0.136 0.000 1.028 234 I HN 0.527 nan 8.210 nan 0.000 0.406 235 W N 1.795 123.137 121.300 0.070 0.000 2.333 235 W HA -0.229 4.442 4.660 0.019 0.000 0.316 235 W C 2.590 179.201 176.519 0.154 0.000 1.215 235 W CA 1.677 59.103 57.345 0.135 0.000 1.278 235 W CB -0.562 28.986 29.460 0.146 0.000 1.154 235 W HN -0.012 nan 8.180 nan 0.000 0.486 236 L N 0.396 121.860 121.223 0.401 0.000 2.131 236 L HA -0.251 4.102 4.340 0.021 0.000 0.210 236 L C 2.196 179.114 176.870 0.080 0.000 1.092 236 L CA 1.599 56.582 54.840 0.238 0.000 0.759 236 L CB -0.938 41.263 42.059 0.237 0.000 0.903 236 L HN -0.036 nan 8.230 nan 0.000 0.435 237 D N -0.520 119.926 120.400 0.076 0.000 2.158 237 D HA -0.167 4.486 4.640 0.021 0.000 0.197 237 D C 2.098 178.325 176.300 -0.121 0.000 0.995 237 D CA 1.847 55.860 54.000 0.021 0.000 0.846 237 D CB -0.062 40.754 40.800 0.026 0.000 0.941 237 D HN 0.326 nan 8.370 nan 0.000 0.456 238 T N -0.869 113.512 114.554 -0.288 0.000 2.852 238 T HA -0.053 4.310 4.350 0.021 0.000 0.256 238 T C 1.692 175.955 174.700 -0.728 0.000 1.038 238 T CA 0.651 62.406 62.100 -0.575 0.000 1.141 238 T CB -0.296 68.061 68.868 -0.852 0.000 0.869 238 T HN 0.232 nan 8.240 nan 0.000 0.439 239 Y N -0.980 119.038 120.300 -0.470 0.000 2.500 239 Y HA 0.294 4.858 4.550 0.022 0.000 0.270 239 Y C 0.273 175.871 175.900 -0.503 0.000 1.134 239 Y CA -0.091 57.676 58.100 -0.554 0.000 1.293 239 Y CB 0.321 38.241 38.460 -0.900 0.000 1.063 239 Y HN 0.200 nan 8.280 nan 0.000 0.534 240 Y N -0.027 120.189 120.300 -0.139 0.000 2.558 240 Y HA 0.264 4.827 4.550 0.020 0.000 0.316 240 Y C -2.001 173.907 175.900 0.013 0.000 0.967 240 Y CA -2.117 55.970 58.100 -0.022 0.000 1.126 240 Y CB 0.724 39.212 38.460 0.047 0.000 1.155 240 Y HN -0.063 nan 8.280 nan 0.000 0.628 241 P HA -0.134 nan 4.420 nan 0.000 0.228 241 P C 0.706 178.056 177.300 0.083 0.000 1.151 241 P CA 1.285 64.412 63.100 0.044 0.000 0.770 241 P CB 0.577 32.258 31.700 -0.032 0.000 0.786 242 Q N -0.984 118.874 119.800 0.097 0.000 2.319 242 Q HA 0.126 4.479 4.340 0.021 0.000 0.209 242 Q C 0.758 176.841 176.000 0.139 0.000 0.884 242 Q CA -0.433 55.425 55.803 0.092 0.000 0.938 242 Q CB -0.195 28.576 28.738 0.056 0.000 1.098 242 Q HN 0.252 nan 8.270 nan 0.000 0.517 243 L N 1.877 123.238 121.223 0.230 0.000 2.559 243 L HA 0.075 4.428 4.340 0.021 0.000 0.274 243 L C -0.260 176.767 176.870 0.261 0.000 1.205 243 L CA 0.097 55.096 54.840 0.265 0.000 0.907 243 L CB 0.486 42.740 42.059 0.324 0.000 1.153 243 L HN 0.041 nan 8.230 nan 0.000 0.490 244 A N 6.741 129.628 122.820 0.111 0.000 2.391 244 A HA 0.535 4.868 4.320 0.021 0.000 0.316 244 A C -0.873 176.664 177.584 -0.077 0.000 1.381 244 A CA -0.313 51.700 52.037 -0.039 0.000 0.998 244 A CB -0.557 18.376 19.000 -0.112 0.000 1.147 244 A HN 0.789 nan 8.150 nan 0.000 0.545 245 Y N 0.058 120.226 120.300 -0.220 0.000 2.818 245 Y HA 0.759 5.321 4.550 0.021 0.000 0.322 245 Y C -0.434 175.343 175.900 -0.205 0.000 1.323 245 Y CA -1.069 56.908 58.100 -0.204 0.000 1.090 245 Y CB 0.732 39.196 38.460 0.007 0.000 1.328 245 Y HN 0.279 nan 8.280 nan 0.000 0.482 246 Y N -0.140 120.421 120.300 0.434 0.000 3.105 246 Y HA 0.553 5.115 4.550 0.020 0.000 0.216 246 Y C 0.379 176.522 175.900 0.406 0.000 0.943 246 Y CA -0.064 58.249 58.100 0.355 0.000 1.535 246 Y CB 0.620 39.386 38.460 0.510 0.000 1.475 246 Y HN 0.613 nan 8.280 nan 0.000 0.435 247 R N -0.295 120.579 120.500 0.624 0.000 2.709 247 R HA 0.502 4.855 4.340 0.021 0.000 0.270 247 R C -2.324 173.990 176.300 0.023 0.000 1.038 247 R CA -0.461 55.803 56.100 0.274 0.000 0.872 247 R CB 1.154 31.499 30.300 0.075 0.000 1.259 247 R HN 0.103 nan 8.270 nan 0.000 0.473 248 I N 3.417 123.932 120.570 -0.092 0.000 2.354 248 I HA 0.375 4.558 4.170 0.021 0.000 0.292 248 I C -0.286 175.720 176.117 -0.184 0.000 0.989 248 I CA -0.915 60.247 61.300 -0.229 0.000 1.188 248 I CB 1.339 39.239 38.000 -0.167 0.000 1.342 248 I HN 0.445 nan 8.210 nan 0.000 0.457 249 H N 6.004 124.954 119.070 -0.201 0.000 2.467 249 H HA 0.333 4.901 4.556 0.020 0.000 0.331 249 H C -0.663 174.587 175.328 -0.130 0.000 1.120 249 H CA -0.792 55.172 56.048 -0.139 0.000 1.270 249 H CB 1.407 30.956 29.762 -0.355 0.000 1.466 249 H HN 0.445 nan 8.280 nan 0.000 0.504 250 F N 0.828 120.777 119.950 -0.002 0.000 2.881 250 F HA 0.137 4.678 4.527 0.023 0.000 0.343 250 F C 1.256 177.035 175.800 -0.035 0.000 1.233 250 F CA -0.655 57.332 58.000 -0.021 0.000 1.262 250 F CB 0.345 39.323 39.000 -0.035 0.000 0.980 250 F HN 0.442 nan 8.300 nan 0.000 0.506 251 D N 0.524 120.968 120.400 0.074 0.000 2.116 251 D HA -0.212 4.441 4.640 0.021 0.000 0.193 251 D C 0.701 177.013 176.300 0.021 0.000 0.998 251 D CA 1.297 55.307 54.000 0.016 0.000 0.836 251 D CB 0.121 40.901 40.800 -0.034 0.000 0.951 251 D HN 0.386 nan 8.370 nan 0.000 0.449 252 E N 1.278 121.485 120.200 0.010 0.000 2.042 252 E HA 0.087 4.450 4.350 0.021 0.000 0.260 252 E C -1.733 174.880 176.600 0.021 0.000 0.975 252 E CA -1.922 54.484 56.400 0.010 0.000 0.799 252 E CB 1.623 31.320 29.700 -0.006 0.000 1.131 252 E HN -0.071 nan 8.360 nan 0.000 0.423 253 P HA -0.192 nan 4.420 nan 0.000 0.222 253 P C 0.673 178.060 177.300 0.146 0.000 1.147 253 P CA 1.022 64.211 63.100 0.150 0.000 0.790 253 P CB 0.016 31.774 31.700 0.097 0.000 0.780 254 R N -0.275 120.277 120.500 0.088 0.000 2.317 254 R HA 0.238 4.590 4.340 0.021 0.000 0.208 254 R C 0.907 177.215 176.300 0.013 0.000 0.914 254 R CA 0.014 56.170 56.100 0.093 0.000 1.060 254 R CB -0.056 30.290 30.300 0.076 0.000 1.015 254 R HN -0.016 nan 8.270 nan 0.000 0.498 255 K N 1.635 122.017 120.400 -0.030 0.000 2.992 255 K HA 0.334 4.667 4.320 0.021 0.000 0.178 255 K C -2.720 173.790 176.600 -0.151 0.000 1.122 255 K CA -2.078 54.164 56.287 -0.075 0.000 0.926 255 K CB 1.506 33.981 32.500 -0.042 0.000 1.121 255 K HN -0.064 nan 8.250 nan 0.000 0.610 256 P HA -0.037 nan 4.420 nan 0.000 0.267 256 P C -0.938 176.185 177.300 -0.295 0.000 1.200 256 P CA -0.289 62.497 63.100 -0.523 0.000 0.772 256 P CB 0.907 32.118 31.700 -0.814 0.000 0.855 257 V N 4.395 124.159 119.914 -0.251 0.000 2.495 257 V HA 0.410 4.543 4.120 0.021 0.000 0.298 257 V C -0.489 175.584 176.094 -0.035 0.000 1.031 257 V CA -0.438 61.831 62.300 -0.053 0.000 0.871 257 V CB 1.250 33.102 31.823 0.047 0.000 0.988 257 V HN 0.380 nan 8.190 nan 0.000 0.432 258 F N 4.698 124.604 119.950 -0.074 0.000 2.444 258 F HA 0.653 5.192 4.527 0.021 0.000 0.342 258 F C -1.267 174.670 175.800 0.228 0.000 1.121 258 F CA -2.243 55.731 58.000 -0.043 0.000 0.997 258 F CB 1.574 40.529 39.000 -0.074 0.000 1.130 258 F HN 0.461 nan 8.300 nan 0.000 0.454 259 W N 8.044 129.460 121.300 0.193 0.000 2.291 259 W HA 0.502 5.175 4.660 0.022 0.000 0.312 259 W C -1.308 175.211 176.519 -0.001 0.000 1.061 259 W CA -1.163 56.203 57.345 0.036 0.000 1.296 259 W CB 0.958 30.460 29.460 0.070 0.000 1.223 259 W HN 0.122 nan 8.180 nan 0.000 0.421 260 L N 2.155 123.376 121.223 -0.003 0.000 2.352 260 L HA 0.413 4.766 4.340 0.021 0.000 0.269 260 L C 0.816 177.748 176.870 0.104 0.000 1.034 260 L CA -1.160 53.651 54.840 -0.048 0.000 0.806 260 L CB 1.010 42.920 42.059 -0.248 0.000 1.244 260 L HN 0.275 nan 8.230 nan 0.000 0.447 261 S N 1.153 116.844 115.700 -0.015 0.000 2.533 261 S HA 0.126 4.609 4.470 0.021 0.000 0.282 261 S C 1.288 175.875 174.600 -0.021 0.000 1.304 261 S CA -0.041 58.159 58.200 0.000 0.000 1.063 261 S CB 0.322 63.389 63.200 -0.222 0.000 0.881 261 S HN 0.686 nan 8.310 nan 0.000 0.493 262 R N 3.099 123.597 120.500 -0.003 0.000 2.056 262 R HA -0.064 4.288 4.340 0.021 0.000 0.227 262 R C 2.115 178.394 176.300 -0.036 0.000 1.149 262 R CA 1.689 57.773 56.100 -0.027 0.000 0.937 262 R CB -0.645 29.640 30.300 -0.024 0.000 0.835 262 R HN 0.750 nan 8.270 nan 0.000 0.430 263 Q N 0.151 119.927 119.800 -0.040 0.000 2.173 263 Q HA -0.189 4.164 4.340 0.021 0.000 0.208 263 Q C 1.884 177.854 176.000 -0.049 0.000 0.989 263 Q CA 2.302 58.080 55.803 -0.042 0.000 0.872 263 Q CB -0.024 28.687 28.738 -0.045 0.000 0.909 263 Q HN 0.311 nan 8.270 nan 0.000 0.420 264 R N -0.313 120.142 120.500 -0.074 0.000 2.362 264 R HA 0.132 4.484 4.340 0.021 0.000 0.227 264 R C -0.088 176.185 176.300 -0.045 0.000 0.905 264 R CA -0.158 55.902 56.100 -0.067 0.000 1.067 264 R CB 0.081 30.319 30.300 -0.103 0.000 1.078 264 R HN 0.113 nan 8.270 nan 0.000 0.516 265 N N 1.177 119.852 118.700 -0.043 0.000 2.411 265 N HA -0.085 4.668 4.740 0.021 0.000 0.261 265 N C 0.619 176.124 175.510 -0.009 0.000 1.248 265 N CA 0.684 53.719 53.050 -0.025 0.000 0.885 265 N CB 0.938 39.405 38.487 -0.032 0.000 1.062 265 N HN 0.159 nan 8.380 nan 0.000 0.471 266 T N 0.354 114.913 114.554 0.008 0.000 3.044 266 T HA 0.246 4.609 4.350 0.021 0.000 0.260 266 T C 0.915 175.628 174.700 0.023 0.000 1.019 266 T CA -0.236 61.873 62.100 0.015 0.000 0.921 266 T CB -0.103 68.778 68.868 0.020 0.000 1.053 266 T HN 0.352 nan 8.240 nan 0.000 0.533 267 M N 2.516 122.132 119.600 0.027 0.000 2.283 267 M HA 0.471 4.964 4.480 0.021 0.000 0.314 267 M C 0.685 176.997 176.300 0.021 0.000 1.153 267 M CA -0.719 54.603 55.300 0.037 0.000 1.084 267 M CB 1.235 33.866 32.600 0.052 0.000 1.468 267 M HN 0.294 nan 8.290 nan 0.000 0.474 268 S N 0.074 115.789 115.700 0.024 0.000 2.672 268 S HA 0.250 4.733 4.470 0.021 0.000 0.276 268 S C 0.722 175.329 174.600 0.011 0.000 1.207 268 S CA -0.787 57.422 58.200 0.015 0.000 1.002 268 S CB 1.459 64.669 63.200 0.017 0.000 0.998 268 S HN 0.807 nan 8.310 nan 0.000 0.542 269 K N 1.148 121.551 120.400 0.005 0.000 2.127 269 K HA -0.249 4.084 4.320 0.021 0.000 0.208 269 K C 1.986 178.590 176.600 0.007 0.000 1.047 269 K CA 2.138 58.426 56.287 0.002 0.000 0.927 269 K CB -0.333 32.167 32.500 -0.000 0.000 0.716 269 K HN 0.679 nan 8.250 nan 0.000 0.450 270 K N 0.803 121.210 120.400 0.012 0.000 2.044 270 K HA -0.078 4.255 4.320 0.021 0.000 0.204 270 K C 1.750 178.366 176.600 0.028 0.000 1.049 270 K CA 1.782 58.079 56.287 0.016 0.000 0.945 270 K CB -0.057 32.452 32.500 0.016 0.000 0.724 270 K HN 0.278 nan 8.250 nan 0.000 0.440 271 E N 0.439 120.662 120.200 0.038 0.000 2.171 271 E HA -0.205 4.158 4.350 0.021 0.000 0.197 271 E C 1.935 178.573 176.600 0.062 0.000 0.997 271 E CA 1.466 57.905 56.400 0.065 0.000 0.810 271 E CB -0.158 29.589 29.700 0.078 0.000 0.738 271 E HN 0.315 nan 8.360 nan 0.000 0.467 272 L N 0.963 122.204 121.223 0.030 0.000 2.072 272 L HA -0.171 4.182 4.340 0.021 0.000 0.205 272 L C 2.514 179.387 176.870 0.004 0.000 1.079 272 L CA 1.179 56.022 54.840 0.005 0.000 0.752 272 L CB -0.519 41.531 42.059 -0.016 0.000 0.906 272 L HN 0.186 nan 8.230 nan 0.000 0.436 273 E N -0.129 120.075 120.200 0.008 0.000 2.265 273 E HA -0.156 4.207 4.350 0.021 0.000 0.196 273 E C 2.061 178.669 176.600 0.012 0.000 0.996 273 E CA 1.272 57.674 56.400 0.004 0.000 0.832 273 E CB -0.381 29.320 29.700 0.001 0.000 0.756 273 E HN 0.339 nan 8.360 nan 0.000 0.491 274 V N 1.547 121.481 119.914 0.034 0.000 2.270 274 V HA -0.234 3.899 4.120 0.021 0.000 0.245 274 V C 2.367 178.499 176.094 0.062 0.000 1.043 274 V CA 1.376 63.708 62.300 0.054 0.000 1.014 274 V CB -0.607 31.269 31.823 0.088 0.000 0.645 274 V HN 0.198 nan 8.190 nan 0.000 0.447 275 L N 0.889 122.148 121.223 0.060 0.000 1.991 275 L HA -0.251 4.102 4.340 0.021 0.000 0.221 275 L C 2.720 179.581 176.870 -0.015 0.000 1.079 275 L CA 2.604 57.444 54.840 -0.000 0.000 0.778 275 L CB -1.288 40.715 42.059 -0.094 0.000 0.893 275 L HN 0.434 nan 8.230 nan 0.000 0.437 276 S N -1.669 114.022 115.700 -0.015 0.000 2.380 276 S HA -0.319 4.164 4.470 0.021 0.000 0.229 276 S C 2.026 176.588 174.600 -0.063 0.000 1.043 276 S CA 1.881 60.063 58.200 -0.030 0.000 1.038 276 S CB -0.281 62.906 63.200 -0.022 0.000 0.872 276 S HN 0.657 nan 8.310 nan 0.000 0.456 277 Q N 0.796 120.570 119.800 -0.043 0.000 2.049 277 Q HA 0.090 4.443 4.340 0.021 0.000 0.198 277 Q C 2.250 178.203 176.000 -0.078 0.000 0.971 277 Q CA 1.441 57.211 55.803 -0.055 0.000 0.833 277 Q CB -0.136 28.588 28.738 -0.023 0.000 0.896 277 Q HN 0.525 nan 8.270 nan 0.000 0.434 278 K N 0.055 120.434 120.400 -0.034 0.000 2.044 278 K HA -0.174 4.159 4.320 0.021 0.000 0.210 278 K C 2.074 178.514 176.600 -0.267 0.000 1.049 278 K CA 1.442 57.704 56.287 -0.042 0.000 0.927 278 K CB -0.417 32.199 32.500 0.194 0.000 0.713 278 K HN 0.264 nan 8.250 nan 0.000 0.443 279 L N 0.534 121.579 121.223 -0.297 0.000 2.083 279 L HA -0.157 4.196 4.340 0.021 0.000 0.209 279 L C 2.803 179.455 176.870 -0.363 0.000 1.083 279 L CA 1.060 55.644 54.840 -0.427 0.000 0.752 279 L CB -0.461 41.407 42.059 -0.319 0.000 0.899 279 L HN 0.220 nan 8.230 nan 0.000 0.433 280 R N 0.441 120.788 120.500 -0.255 0.000 2.091 280 R HA -0.211 4.142 4.340 0.021 0.000 0.238 280 R C 2.290 178.428 176.300 -0.269 0.000 1.136 280 R CA 1.627 57.582 56.100 -0.243 0.000 0.959 280 R CB -0.226 29.976 30.300 -0.163 0.000 0.856 280 R HN 0.370 nan 8.270 nan 0.000 0.437 281 A N 0.710 123.388 122.820 -0.236 0.000 1.969 281 A HA -0.089 4.244 4.320 0.021 0.000 0.218 281 A C 2.104 179.524 177.584 -0.273 0.000 1.169 281 A CA 0.757 52.669 52.037 -0.208 0.000 0.635 281 A CB -0.379 18.536 19.000 -0.143 0.000 0.810 281 A HN 0.399 nan 8.150 nan 0.000 0.445 282 L N -1.274 119.715 121.223 -0.391 0.000 2.291 282 L HA 0.121 4.474 4.340 0.021 0.000 0.214 282 L C 0.500 177.116 176.870 -0.424 0.000 1.120 282 L CA 0.701 55.260 54.840 -0.468 0.000 0.799 282 L CB -0.082 41.517 42.059 -0.766 0.000 0.925 282 L HN 0.390 nan 8.230 nan 0.000 0.446 283 M N 0.752 120.052 119.600 -0.500 0.000 2.325 283 M HA 0.223 4.716 4.480 0.021 0.000 0.305 283 M C -1.670 174.143 176.300 -0.811 0.000 1.047 283 M CA -1.573 53.258 55.300 -0.781 0.000 0.981 283 M CB 1.201 33.294 32.600 -0.845 0.000 1.307 283 M HN -0.217 nan 8.290 nan 0.000 0.418 284 P HA -0.174 nan 4.420 nan 0.000 0.224 284 P C 0.413 177.535 177.300 -0.297 0.000 1.142 284 P CA 1.505 64.403 63.100 -0.336 0.000 0.778 284 P CB -0.353 31.287 31.700 -0.101 0.000 0.764 285 Y N -2.208 117.914 120.300 -0.297 0.000 2.458 285 Y HA 0.624 5.186 4.550 0.021 0.000 0.254 285 Y C 1.086 176.913 175.900 -0.122 0.000 1.120 285 Y CA -0.764 57.222 58.100 -0.190 0.000 1.282 285 Y CB -0.826 37.450 38.460 -0.306 0.000 1.109 285 Y HN -0.194 nan 8.280 nan 0.000 0.526 286 A N 1.436 124.019 122.820 -0.394 0.000 2.407 286 A HA 0.186 4.519 4.320 0.021 0.000 0.248 286 A C 0.343 177.860 177.584 -0.112 0.000 1.082 286 A CA 0.038 51.967 52.037 -0.180 0.000 0.785 286 A CB 0.221 19.020 19.000 -0.335 0.000 1.020 286 A HN 0.404 nan 8.150 nan 0.000 0.489 287 D N 0.070 120.437 120.400 -0.055 0.000 2.202 287 D HA 0.055 4.708 4.640 0.021 0.000 0.214 287 D C 1.208 177.467 176.300 -0.068 0.000 0.967 287 D CA 1.913 55.885 54.000 -0.047 0.000 0.871 287 D CB -0.021 40.767 40.800 -0.019 0.000 1.020 287 D HN 0.643 nan 8.370 nan 0.000 0.474 288 S N -1.008 114.648 115.700 -0.073 0.000 2.810 288 S HA 0.694 5.177 4.470 0.021 0.000 0.315 288 S C -0.655 173.878 174.600 -0.111 0.000 1.138 288 S CA -0.784 57.367 58.200 -0.081 0.000 0.889 288 S CB 2.457 65.625 63.200 -0.053 0.000 1.236 288 S HN -0.145 nan 8.310 nan 0.000 0.548 289 V N 2.224 122.078 119.914 -0.100 0.000 2.498 289 V HA 0.417 4.550 4.120 0.021 0.000 0.283 289 V C -0.441 175.625 176.094 -0.047 0.000 1.015 289 V CA -0.830 61.404 62.300 -0.110 0.000 0.867 289 V CB 1.078 32.817 31.823 -0.139 0.000 1.025 289 V HN 0.932 nan 8.190 nan 0.000 0.441 290 N N 3.312 121.994 118.700 -0.030 0.000 2.453 290 N HA 0.362 5.114 4.740 0.021 0.000 0.253 290 N C -0.992 174.552 175.510 0.058 0.000 1.252 290 N CA 0.188 53.245 53.050 0.012 0.000 0.917 290 N CB 1.294 39.793 38.487 0.020 0.000 1.117 290 N HN 0.537 nan 8.380 nan 0.000 0.442 291 I N 1.073 121.673 120.570 0.050 0.000 2.499 291 I HA 0.213 4.396 4.170 0.021 0.000 0.288 291 I C -0.559 175.576 176.117 0.029 0.000 1.048 291 I CA -0.191 61.135 61.300 0.043 0.000 1.062 291 I CB 2.098 40.086 38.000 -0.021 0.000 1.238 291 I HN 0.341 nan 8.210 nan 0.000 0.426 292 T N 6.968 121.552 114.554 0.050 0.000 2.840 292 T HA 0.521 4.884 4.350 0.021 0.000 0.287 292 T C -0.324 174.308 174.700 -0.113 0.000 0.991 292 T CA -0.505 61.577 62.100 -0.029 0.000 0.964 292 T CB 0.884 69.732 68.868 -0.034 0.000 0.954 292 T HN 0.227 nan 8.240 nan 0.000 0.438 293 L N 4.543 125.700 121.223 -0.110 0.000 2.369 293 L HA 0.325 4.677 4.340 0.021 0.000 0.279 293 L C 0.387 177.165 176.870 -0.154 0.000 1.108 293 L CA -0.310 54.470 54.840 -0.100 0.000 0.852 293 L CB 0.186 42.204 42.059 -0.068 0.000 1.169 293 L HN 0.369 nan 8.230 nan 0.000 0.452 294 M N 2.209 121.721 119.600 -0.147 0.000 2.444 294 M HA 0.229 4.721 4.480 0.021 0.000 0.319 294 M C -0.201 176.087 176.300 -0.019 0.000 1.183 294 M CA -0.590 54.583 55.300 -0.211 0.000 1.032 294 M CB 1.250 33.606 32.600 -0.406 0.000 1.569 294 M HN 0.330 nan 8.290 nan 0.000 0.468 295 D N 1.549 121.931 120.400 -0.031 0.000 2.365 295 D HA 0.091 4.743 4.640 0.021 0.000 0.237 295 D C 0.343 176.666 176.300 0.039 0.000 1.190 295 D CA -0.015 53.989 54.000 0.007 0.000 0.867 295 D CB 0.663 41.461 40.800 -0.004 0.000 1.050 295 D HN 0.361 nan 8.370 nan 0.000 0.491 296 D N 2.715 123.139 120.400 0.040 0.000 2.170 296 D HA -0.182 4.470 4.640 0.021 0.000 0.193 296 D C 1.994 178.357 176.300 0.105 0.000 1.004 296 D CA 0.963 54.975 54.000 0.021 0.000 0.860 296 D CB 0.189 40.919 40.800 -0.116 0.000 0.931 296 D HN 0.273 nan 8.370 nan 0.000 0.448 297 V N 0.581 120.537 119.914 0.071 0.000 2.358 297 V HA -0.226 3.906 4.120 0.021 0.000 0.246 297 V C 2.437 178.558 176.094 0.046 0.000 1.047 297 V CA 1.968 64.312 62.300 0.074 0.000 1.035 297 V CB -0.689 31.166 31.823 0.054 0.000 0.658 297 V HN 0.253 nan 8.190 nan 0.000 0.452 298 T N 0.408 114.975 114.554 0.023 0.000 2.759 298 T HA -0.199 4.163 4.350 0.021 0.000 0.269 298 T C 2.033 176.665 174.700 -0.112 0.000 1.042 298 T CA 1.598 63.707 62.100 0.016 0.000 1.140 298 T CB -0.409 68.501 68.868 0.071 0.000 0.864 298 T HN 0.583 nan 8.240 nan 0.000 0.455 299 A N 1.317 123.973 122.820 -0.274 0.000 1.877 299 A HA 0.175 4.508 4.320 0.021 0.000 0.216 299 A C 2.606 180.031 177.584 -0.265 0.000 1.186 299 A CA 1.820 53.410 52.037 -0.746 0.000 0.620 299 A CB -1.002 17.723 19.000 -0.459 0.000 0.822 299 A HN 0.519 nan 8.150 nan 0.000 0.443 300 A N -0.728 122.106 122.820 0.023 0.000 1.930 300 A HA 0.285 4.618 4.320 0.021 0.000 0.215 300 A C 2.396 180.032 177.584 0.086 0.000 1.176 300 A CA 1.510 53.625 52.037 0.130 0.000 0.632 300 A CB -1.347 17.752 19.000 0.164 0.000 0.819 300 A HN 0.727 nan 8.150 nan 0.000 0.445 301 G N -0.323 108.507 108.800 0.050 0.000 2.574 301 G HA2 -0.342 3.630 3.960 0.021 0.000 0.220 301 G HA3 -0.342 3.630 3.960 0.021 0.000 0.220 301 G C 1.597 176.501 174.900 0.007 0.000 1.173 301 G CA 1.253 46.374 45.100 0.036 0.000 0.772 301 G HN 0.609 nan 8.290 nan 0.000 0.585 302 Q N -0.074 119.742 119.800 0.027 0.000 2.230 302 Q HA 0.158 4.511 4.340 0.021 0.000 0.202 302 Q C 3.010 179.086 176.000 0.127 0.000 0.963 302 Q CA 0.725 56.603 55.803 0.125 0.000 0.866 302 Q CB -0.145 28.746 28.738 0.255 0.000 0.931 302 Q HN 0.510 nan 8.270 nan 0.000 0.452 303 A N 1.365 124.152 122.820 -0.055 0.000 1.858 303 A HA -0.240 4.093 4.320 0.021 0.000 0.216 303 A C 1.827 179.083 177.584 -0.546 0.000 1.190 303 A CA 1.464 53.267 52.037 -0.390 0.000 0.617 303 A CB -0.432 18.148 19.000 -0.699 0.000 0.827 303 A HN 0.304 nan 8.150 nan 0.000 0.443 304 E N -0.446 119.371 120.200 -0.638 0.000 2.058 304 E HA -0.166 4.197 4.350 0.021 0.000 0.194 304 E C 2.329 178.752 176.600 -0.295 0.000 0.997 304 E CA 1.047 57.079 56.400 -0.614 0.000 0.801 304 E CB -0.303 29.255 29.700 -0.238 0.000 0.746 304 E HN 0.598 nan 8.360 nan 0.000 0.450 305 A N 0.857 123.594 122.820 -0.139 0.000 1.978 305 A HA -0.119 4.213 4.320 0.021 0.000 0.220 305 A C 2.327 179.833 177.584 -0.131 0.000 1.170 305 A CA 1.740 53.735 52.037 -0.069 0.000 0.636 305 A CB -0.817 18.184 19.000 0.002 0.000 0.810 305 A HN 0.372 nan 8.150 nan 0.000 0.448 306 G N -0.958 107.731 108.800 -0.184 0.000 2.430 306 G HA2 0.082 4.054 3.960 0.021 0.000 0.216 306 G HA3 0.082 4.054 3.960 0.021 0.000 0.216 306 G C 1.290 175.629 174.900 -0.935 0.000 1.146 306 G CA 0.716 45.577 45.100 -0.398 0.000 0.793 306 G HN 0.321 nan 8.290 nan 0.000 0.537 307 L N 0.691 121.465 121.223 -0.749 0.000 2.027 307 L HA 0.127 4.480 4.340 0.021 0.000 0.206 307 L C 2.720 179.427 176.870 -0.272 0.000 1.074 307 L CA 1.447 55.938 54.840 -0.581 0.000 0.745 307 L CB -0.884 40.879 42.059 -0.493 0.000 0.898 307 L HN 0.162 nan 8.230 nan 0.000 0.433 308 K N -0.800 119.518 120.400 -0.137 0.000 2.009 308 K HA -0.214 4.118 4.320 0.021 0.000 0.210 308 K C 1.995 178.529 176.600 -0.109 0.000 1.049 308 K CA 1.348 57.601 56.287 -0.056 0.000 0.929 308 K CB -0.271 32.226 32.500 -0.004 0.000 0.714 308 K HN 0.317 nan 8.250 nan 0.000 0.440 309 Q N 0.186 119.900 119.800 -0.144 0.000 2.344 309 Q HA -0.264 4.089 4.340 0.021 0.000 0.212 309 Q C 1.342 177.251 176.000 -0.151 0.000 0.991 309 Q CA 1.505 57.230 55.803 -0.131 0.000 0.897 309 Q CB 0.015 28.665 28.738 -0.146 0.000 0.915 309 Q HN 0.221 nan 8.270 nan 0.000 0.438 310 Q N -2.116 117.554 119.800 -0.217 0.000 2.149 310 Q HA 0.324 4.676 4.340 0.021 0.000 0.221 310 Q C -0.204 175.714 176.000 -0.137 0.000 0.807 310 Q CA 0.489 56.168 55.803 -0.207 0.000 1.000 310 Q CB 1.036 29.559 28.738 -0.358 0.000 1.157 310 Q HN 0.327 nan 8.270 nan 0.000 0.487 311 A N 0.271 123.029 122.820 -0.103 0.000 2.748 311 A HA -0.204 4.129 4.320 0.021 0.000 0.297 311 A C -0.507 177.046 177.584 -0.051 0.000 1.508 311 A CA 0.835 52.835 52.037 -0.062 0.000 0.799 311 A CB -2.097 16.873 19.000 -0.050 0.000 1.011 311 A HN 0.354 nan 8.150 nan 0.000 0.500 312 L N 1.116 122.306 121.223 -0.055 0.000 2.283 312 L HA 0.383 4.736 4.340 0.021 0.000 0.281 312 L C -1.794 175.110 176.870 0.056 0.000 1.033 312 L CA -2.097 52.731 54.840 -0.021 0.000 0.848 312 L CB 1.290 43.311 42.059 -0.064 0.000 1.226 312 L HN 0.209 nan 8.230 nan 0.000 0.429 313 P HA 0.097 nan 4.420 nan 0.000 0.269 313 P C -1.424 175.936 177.300 0.101 0.000 1.209 313 P CA 0.185 63.283 63.100 -0.002 0.000 0.776 313 P CB 0.643 32.318 31.700 -0.042 0.000 0.876 314 Y N -2.039 118.273 120.300 0.019 0.000 2.625 314 Y HA 0.700 5.263 4.550 0.021 0.000 0.338 314 Y C -1.181 174.771 175.900 0.086 0.000 1.123 314 Y CA -1.354 56.788 58.100 0.070 0.000 1.046 314 Y CB 0.823 39.342 38.460 0.099 0.000 1.299 314 Y HN 0.345 nan 8.280 nan 0.000 0.464 315 S N 1.850 117.745 115.700 0.324 0.000 2.561 315 S HA 0.471 4.954 4.470 0.021 0.000 0.303 315 S C -1.250 173.537 174.600 0.313 0.000 1.110 315 S CA -0.876 57.458 58.200 0.222 0.000 1.034 315 S CB 0.860 64.111 63.200 0.085 0.000 1.010 315 S HN 0.833 nan 8.310 nan 0.000 0.482 316 R N 4.293 124.971 120.500 0.296 0.000 2.234 316 R HA 0.350 4.703 4.340 0.021 0.000 0.324 316 R C -0.727 175.539 176.300 -0.055 0.000 1.054 316 R CA -0.312 55.844 56.100 0.094 0.000 0.912 316 R CB 0.354 30.745 30.300 0.152 0.000 1.030 316 R HN 0.638 nan 8.270 nan 0.000 0.455 317 R N 4.214 124.616 120.500 -0.164 0.000 2.320 317 R HA 0.279 4.632 4.340 0.021 0.000 0.319 317 R C -0.661 175.552 176.300 -0.145 0.000 0.969 317 R CA -0.895 55.134 56.100 -0.119 0.000 0.857 317 R CB 1.239 31.482 30.300 -0.095 0.000 1.160 317 R HN 0.576 nan 8.270 nan 0.000 0.491 318 N N 3.348 121.986 118.700 -0.104 0.000 2.518 318 N HA 0.076 4.829 4.740 0.021 0.000 0.266 318 N C 0.113 175.643 175.510 0.034 0.000 1.196 318 N CA 0.239 53.241 53.050 -0.081 0.000 0.947 318 N CB 0.923 39.364 38.487 -0.077 0.000 1.098 318 N HN 0.699 nan 8.380 nan 0.000 0.450 319 H N -1.102 117.886 119.070 -0.135 0.000 3.742 319 H HA 0.437 5.006 4.556 0.022 0.000 0.342 319 H C 0.353 175.646 175.328 -0.058 0.000 1.682 319 H CA -0.808 55.188 56.048 -0.088 0.000 1.177 319 H CB 0.865 30.573 29.762 -0.090 0.000 1.602 319 H HN 0.004 nan 8.280 nan 0.000 0.699 320 K N -0.009 120.291 120.400 -0.168 0.000 2.021 320 K HA 0.015 4.348 4.320 0.021 0.000 0.205 320 K C 2.156 178.596 176.600 -0.268 0.000 1.047 320 K CA 1.189 57.392 56.287 -0.140 0.000 0.943 320 K CB -0.679 31.821 32.500 0.000 0.000 0.725 320 K HN 0.739 nan 8.250 nan 0.000 0.439 321 G N 0.476 109.020 108.800 -0.426 0.000 2.511 321 G HA2 -0.099 3.873 3.960 0.021 0.000 0.216 321 G HA3 -0.099 3.873 3.960 0.021 0.000 0.216 321 G C 1.016 175.698 174.900 -0.364 0.000 1.218 321 G CA 1.470 46.381 45.100 -0.314 0.000 0.788 321 G HN 0.520 nan 8.290 nan 0.000 0.560 322 G N -1.879 106.411 108.800 -0.850 0.000 3.349 322 G HA2 0.421 4.394 3.960 0.021 0.000 0.155 322 G HA3 0.421 4.394 3.960 0.021 0.000 0.155 322 G C -1.599 172.894 174.900 -0.679 0.000 1.219 322 G CA 0.432 45.115 45.100 -0.696 0.000 1.356 322 G HN 0.623 nan 8.290 nan 0.000 0.687 323 V N 1.352 120.897 119.914 -0.614 0.000 2.638 323 V HA 0.635 4.768 4.120 0.021 0.000 0.306 323 V C -0.669 175.153 176.094 -0.453 0.000 1.052 323 V CA -0.578 61.429 62.300 -0.487 0.000 0.885 323 V CB 1.603 32.996 31.823 -0.716 0.000 0.999 323 V HN 0.665 nan 8.190 nan 0.000 0.424 324 T N 4.425 118.752 114.554 -0.378 0.000 2.758 324 T HA 0.610 4.973 4.350 0.021 0.000 0.285 324 T C -0.598 173.826 174.700 -0.460 0.000 0.981 324 T CA -0.097 61.783 62.100 -0.366 0.000 0.965 324 T CB 0.510 69.236 68.868 -0.237 0.000 0.927 324 T HN 0.316 nan 8.240 nan 0.000 0.448 325 F N 2.300 122.118 119.950 -0.220 0.000 2.375 325 F HA 0.347 4.886 4.527 0.019 0.000 0.362 325 F C 0.418 176.248 175.800 0.050 0.000 1.129 325 F CA -0.980 56.966 58.000 -0.090 0.000 1.154 325 F CB 0.710 39.605 39.000 -0.175 0.000 1.205 325 F HN 0.240 nan 8.300 nan 0.000 0.513 326 V N 5.919 125.965 119.914 0.221 0.000 2.405 326 V HA 0.125 4.257 4.120 0.021 0.000 0.264 326 V C 0.552 176.787 176.094 0.234 0.000 1.048 326 V CA -0.540 61.867 62.300 0.178 0.000 0.966 326 V CB 0.103 31.984 31.823 0.097 0.000 1.015 326 V HN 0.518 nan 8.190 nan 0.000 0.477 327 I N 5.430 126.133 120.570 0.222 0.000 2.556 327 I HA 0.217 4.400 4.170 0.021 0.000 0.284 327 I C 0.567 176.759 176.117 0.125 0.000 1.114 327 I CA 0.447 61.863 61.300 0.193 0.000 1.418 327 I CB 0.495 38.591 38.000 0.160 0.000 1.394 327 I HN 0.685 nan 8.210 nan 0.000 0.552 328 Q N 3.229 123.090 119.800 0.101 0.000 2.873 328 Q HA 0.736 5.089 4.340 0.021 0.000 0.297 328 Q C -0.289 175.731 176.000 0.035 0.000 1.064 328 Q CA -0.871 54.967 55.803 0.058 0.000 0.816 328 Q CB 2.310 31.074 28.738 0.043 0.000 1.481 328 Q HN 0.864 nan 8.270 nan 0.000 0.488 329 G N -0.020 108.791 108.800 0.019 0.000 2.712 329 G HA2 0.039 4.012 3.960 0.021 0.000 0.686 329 G HA3 0.039 4.012 3.960 0.021 0.000 0.686 329 G C -0.566 174.341 174.900 0.011 0.000 1.321 329 G CA -0.587 44.518 45.100 0.008 0.000 0.813 329 G HN 0.795 nan 8.290 nan 0.000 0.599 330 A N 0.617 123.440 122.820 0.005 0.000 2.561 330 A HA 0.474 4.807 4.320 0.021 0.000 0.251 330 A C 0.764 178.352 177.584 0.007 0.000 1.062 330 A CA 0.541 52.582 52.037 0.006 0.000 0.761 330 A CB -0.009 18.992 19.000 0.002 0.000 0.986 330 A HN 1.341 nan 8.150 nan 0.000 0.510 331 L N 3.700 124.930 121.223 0.010 0.000 2.313 331 L HA 0.176 4.529 4.340 0.021 0.000 0.273 331 L C 0.079 176.955 176.870 0.009 0.000 1.028 331 L CA -0.814 54.032 54.840 0.012 0.000 0.871 331 L CB 0.801 42.871 42.059 0.018 0.000 1.242 331 L HN 0.792 nan 8.230 nan 0.000 0.434 332 D N 1.703 122.106 120.400 0.006 0.000 2.567 332 D HA -0.190 4.463 4.640 0.021 0.000 0.228 332 D C 0.892 177.196 176.300 0.006 0.000 1.185 332 D CA 0.602 54.605 54.000 0.004 0.000 0.874 332 D CB 0.944 41.744 40.800 0.001 0.000 1.219 332 D HN 0.481 nan 8.370 nan 0.000 0.494 333 D N 1.463 121.866 120.400 0.006 0.000 2.084 333 D HA -0.137 4.516 4.640 0.021 0.000 0.196 333 D C 1.857 178.161 176.300 0.006 0.000 0.985 333 D CA 0.711 54.715 54.000 0.007 0.000 0.826 333 D CB -0.012 40.792 40.800 0.006 0.000 0.978 333 D HN 0.218 nan 8.370 nan 0.000 0.456 334 V N 1.097 121.014 119.914 0.004 0.000 2.720 334 V HA -0.174 3.959 4.120 0.021 0.000 0.256 334 V C 1.630 177.725 176.094 0.001 0.000 1.082 334 V CA 1.731 64.032 62.300 0.002 0.000 1.101 334 V CB -0.196 31.627 31.823 -0.000 0.000 0.693 334 V HN 0.168 nan 8.190 nan 0.000 0.479 335 E N -0.859 119.341 120.200 0.000 0.000 2.400 335 E HA 0.017 4.379 4.350 0.021 0.000 0.195 335 E C 2.028 178.629 176.600 0.003 0.000 1.012 335 E CA 0.234 56.633 56.400 -0.002 0.000 0.875 335 E CB 0.181 29.878 29.700 -0.004 0.000 0.859 335 E HN 0.466 nan 8.360 nan 0.000 0.498 336 I N 1.038 121.613 120.570 0.008 0.000 2.162 336 I HA -0.205 3.978 4.170 0.021 0.000 0.238 336 I C 2.440 178.565 176.117 0.013 0.000 1.076 336 I CA 0.863 62.171 61.300 0.014 0.000 1.353 336 I CB -0.660 37.351 38.000 0.018 0.000 1.063 336 I HN 0.205 nan 8.210 nan 0.000 0.408 337 L N 1.821 123.051 121.223 0.012 0.000 2.081 337 L HA -0.229 4.123 4.340 0.021 0.000 0.212 337 L C 2.858 179.735 176.870 0.011 0.000 1.080 337 L CA 1.869 56.717 54.840 0.012 0.000 0.754 337 L CB -0.672 41.393 42.059 0.010 0.000 0.893 337 L HN 0.263 nan 8.230 nan 0.000 0.433 338 R N -0.171 120.333 120.500 0.008 0.000 2.075 338 R HA -0.081 4.272 4.340 0.021 0.000 0.232 338 R C 2.063 178.375 176.300 0.020 0.000 1.126 338 R CA 1.378 57.484 56.100 0.010 0.000 0.963 338 R CB -0.905 29.393 30.300 -0.004 0.000 0.858 338 R HN 0.370 nan 8.270 nan 0.000 0.435 339 A N 1.805 124.630 122.820 0.008 0.000 1.902 339 A HA -0.099 4.234 4.320 0.021 0.000 0.217 339 A C 2.228 179.809 177.584 -0.005 0.000 1.181 339 A CA 1.165 53.205 52.037 0.005 0.000 0.623 339 A CB -0.385 18.616 19.000 0.001 0.000 0.818 339 A HN 0.246 nan 8.150 nan 0.000 0.443 340 R N -0.342 120.156 120.500 -0.002 0.000 2.081 340 R HA -0.123 4.230 4.340 0.021 0.000 0.235 340 R C 2.235 178.518 176.300 -0.029 0.000 1.131 340 R CA 1.721 57.815 56.100 -0.010 0.000 0.960 340 R CB -0.796 29.514 30.300 0.017 0.000 0.856 340 R HN 0.762 nan 8.270 nan 0.000 0.436 341 Q N -0.743 119.056 119.800 -0.001 0.000 2.079 341 Q HA -0.093 4.260 4.340 0.021 0.000 0.200 341 Q C 1.892 177.884 176.000 -0.013 0.000 0.974 341 Q CA 1.332 57.135 55.803 0.001 0.000 0.840 341 Q CB -0.189 28.562 28.738 0.022 0.000 0.898 341 Q HN 0.272 nan 8.270 nan 0.000 0.430 342 F N 0.256 120.125 119.950 -0.135 0.000 2.102 342 F HA -0.233 4.307 4.527 0.022 0.000 0.298 342 F C 1.908 177.550 175.800 -0.263 0.000 1.105 342 F CA 1.032 58.927 58.000 -0.175 0.000 1.239 342 F CB -0.096 38.769 39.000 -0.225 0.000 0.991 342 F HN -0.181 nan 8.300 nan 0.000 0.474 343 V N 0.693 120.247 119.914 -0.599 0.000 2.407 343 V HA -0.300 3.832 4.120 0.021 0.000 0.248 343 V C 2.054 177.767 176.094 -0.636 0.000 1.055 343 V CA 2.239 63.982 62.300 -0.928 0.000 1.049 343 V CB -0.692 30.736 31.823 -0.658 0.000 0.662 343 V HN 0.365 nan 8.190 nan 0.000 0.455 344 D N -0.506 119.730 120.400 -0.273 0.000 2.117 344 D HA -0.137 4.516 4.640 0.021 0.000 0.197 344 D C 2.445 178.696 176.300 -0.082 0.000 0.987 344 D CA 1.618 55.580 54.000 -0.064 0.000 0.829 344 D CB -0.099 40.704 40.800 0.005 0.000 0.961 344 D HN 0.356 nan 8.370 nan 0.000 0.460 345 S N -0.691 114.899 115.700 -0.184 0.000 2.368 345 S HA -0.191 4.291 4.470 0.021 0.000 0.225 345 S C 1.880 176.405 174.600 -0.125 0.000 1.030 345 S CA 0.751 58.868 58.200 -0.138 0.000 0.999 345 S CB -0.266 62.851 63.200 -0.138 0.000 0.844 345 S HN 0.336 nan 8.310 nan 0.000 0.459 346 Y N 0.778 120.805 120.300 -0.455 0.000 2.163 346 Y HA -0.170 4.391 4.550 0.019 0.000 0.288 346 Y C 1.901 177.914 175.900 0.189 0.000 1.136 346 Y CA 1.739 59.720 58.100 -0.199 0.000 1.147 346 Y CB -0.671 37.461 38.460 -0.546 0.000 0.987 346 Y HN 0.388 nan 8.280 nan 0.000 0.509 347 Y N -0.164 120.273 120.300 0.229 0.000 2.193 347 Y HA -0.325 4.238 4.550 0.020 0.000 0.285 347 Y C 2.663 178.614 175.900 0.085 0.000 1.166 347 Y CA 1.136 59.359 58.100 0.204 0.000 1.181 347 Y CB -0.306 38.276 38.460 0.204 0.000 0.976 347 Y HN 0.054 nan 8.280 nan 0.000 0.520 348 R N -0.436 120.165 120.500 0.167 0.000 2.083 348 R HA -0.151 4.202 4.340 0.021 0.000 0.237 348 R C 2.264 178.569 176.300 0.007 0.000 1.137 348 R CA 2.052 58.194 56.100 0.070 0.000 0.951 348 R CB -0.609 29.695 30.300 0.006 0.000 0.851 348 R HN 0.244 nan 8.270 nan 0.000 0.434 349 T N -0.879 113.616 114.554 -0.098 0.000 2.732 349 T HA -0.116 4.247 4.350 0.021 0.000 0.261 349 T C 1.165 175.668 174.700 -0.327 0.000 1.040 349 T CA 1.237 63.139 62.100 -0.329 0.000 1.145 349 T CB -0.148 68.430 68.868 -0.483 0.000 0.866 349 T HN 0.413 nan 8.240 nan 0.000 0.427 350 W N 1.119 122.376 121.300 -0.072 0.000 2.996 350 W HA 0.453 5.124 4.660 0.018 0.000 0.270 350 W C 1.488 178.164 176.519 0.261 0.000 1.280 350 W CA 0.177 57.537 57.345 0.026 0.000 1.549 350 W CB -0.269 28.974 29.460 -0.361 0.000 1.079 350 W HN 0.530 nan 8.180 nan 0.000 0.629 351 G N 0.657 109.708 108.800 0.418 0.000 2.806 351 G HA2 -0.148 3.825 3.960 0.021 0.000 0.236 351 G HA3 -0.148 3.825 3.960 0.021 0.000 0.236 351 G C 0.625 175.780 174.900 0.426 0.000 1.387 351 G CA -0.270 45.045 45.100 0.359 0.000 0.884 351 G HN 0.491 nan 8.290 nan 0.000 0.560 352 G N -1.143 107.719 108.800 0.103 0.000 3.453 352 G HA2 0.370 4.343 3.960 0.021 0.000 0.263 352 G HA3 0.370 4.343 3.960 0.021 0.000 0.263 352 G C 1.238 176.194 174.900 0.093 0.000 1.060 352 G CA 0.756 45.847 45.100 -0.014 0.000 0.793 352 G HN 0.659 nan 8.290 nan 0.000 0.532 353 R N -1.161 119.415 120.500 0.127 0.000 2.240 353 R HA 0.144 4.497 4.340 0.021 0.000 0.203 353 R C 1.416 177.789 176.300 0.121 0.000 1.011 353 R CA 0.561 56.683 56.100 0.037 0.000 1.007 353 R CB 0.078 30.286 30.300 -0.153 0.000 0.911 353 R HN 0.443 nan 8.270 nan 0.000 0.468 354 Y N -0.481 119.873 120.300 0.090 0.000 2.673 354 Y HA 0.271 4.833 4.550 0.021 0.000 0.278 354 Y C 0.166 176.127 175.900 0.102 0.000 1.127 354 Y CA -0.086 58.057 58.100 0.073 0.000 1.261 354 Y CB 0.817 39.357 38.460 0.132 0.000 1.412 354 Y HN -0.367 nan 8.280 nan 0.000 0.496 355 V N 4.286 124.275 119.914 0.124 0.000 2.472 355 V HA 0.373 4.506 4.120 0.021 0.000 0.290 355 V C -0.893 175.197 176.094 -0.007 0.000 1.037 355 V CA -0.690 61.565 62.300 -0.075 0.000 0.908 355 V CB 1.450 33.282 31.823 0.015 0.000 0.985 355 V HN 0.144 nan 8.190 nan 0.000 0.454 356 Q N 3.755 123.427 119.800 -0.214 0.000 2.377 356 Q HA 0.605 4.958 4.340 0.021 0.000 0.271 356 Q C -1.524 174.269 176.000 -0.344 0.000 1.077 356 Q CA -0.464 55.297 55.803 -0.069 0.000 0.820 356 Q CB 2.828 31.568 28.738 0.003 0.000 1.347 356 Q HN 0.573 nan 8.270 nan 0.000 0.444 357 F N 0.420 120.513 119.950 0.238 0.000 2.469 357 F HA 0.761 5.298 4.527 0.017 0.000 0.332 357 F C 0.095 175.976 175.800 0.135 0.000 1.103 357 F CA -0.854 57.238 58.000 0.152 0.000 0.979 357 F CB 2.025 41.065 39.000 0.066 0.000 1.137 357 F HN 0.598 nan 8.300 nan 0.000 0.463 358 A N 3.426 126.404 122.820 0.264 0.000 2.454 358 A HA 0.856 5.189 4.320 0.021 0.000 0.302 358 A C -1.126 176.553 177.584 0.158 0.000 1.079 358 A CA -0.707 51.432 52.037 0.170 0.000 0.731 358 A CB 1.199 20.256 19.000 0.094 0.000 1.299 358 A HN 0.714 nan 8.150 nan 0.000 0.413 359 I N 1.465 122.106 120.570 0.119 0.000 2.354 359 I HA 0.255 4.437 4.170 0.021 0.000 0.292 359 I C 0.479 176.638 176.117 0.071 0.000 0.989 359 I CA -0.335 61.022 61.300 0.096 0.000 1.188 359 I CB 1.631 39.679 38.000 0.081 0.000 1.342 359 I HN 0.891 nan 8.210 nan 0.000 0.457 360 E N 6.977 127.217 120.200 0.066 0.000 2.384 360 E HA 0.220 4.583 4.350 0.021 0.000 0.266 360 E C -1.193 175.429 176.600 0.037 0.000 1.012 360 E CA -0.422 56.006 56.400 0.047 0.000 0.901 360 E CB 0.844 30.572 29.700 0.045 0.000 0.967 360 E HN 0.490 nan 8.360 nan 0.000 0.435 361 L N 5.136 126.376 121.223 0.029 0.000 2.265 361 L HA 0.303 4.656 4.340 0.021 0.000 0.288 361 L C 0.384 177.265 176.870 0.018 0.000 1.058 361 L CA -0.857 53.997 54.840 0.023 0.000 0.809 361 L CB 0.846 42.917 42.059 0.021 0.000 1.179 361 L HN 0.468 nan 8.230 nan 0.000 0.429 362 K N 0.000 120.410 120.400 0.017 0.000 2.780 362 K HA 0.000 4.333 4.320 0.021 0.000 0.191 362 K CA 0.000 56.294 56.287 0.013 0.000 0.838 362 K CB 0.000 32.507 32.500 0.012 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543