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 3ehf_1_B DATA FIRST_RESID 178 DATA SEQUENCE EERQRIARDL HDTLGQKLSL IGLKSDLARK LIYKDPEQAA RELKSVQQTA DATA SEQUENCE RTSLNEVRKI VSSXKXXXXX XXLINIKQIL EAXXIXFIYE EXXXXXXXXX DATA SEQUENCE XNENILSXCL KEAVTNVVXX XXXXTCRXXX XXXXXXXXXX XSD 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 178 E HA 0.000 nan 4.350 nan 0.000 0.291 178 E C 0.000 176.600 176.600 0.000 0.000 1.382 178 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 178 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 179 E N 0.419 120.619 120.200 0.000 0.000 2.132 179 E HA 0.175 4.525 4.350 0.000 0.000 0.193 179 E C 1.548 178.149 176.600 0.002 0.000 0.951 179 E CA 0.570 56.971 56.400 0.001 0.000 0.843 179 E CB -0.003 29.698 29.700 0.001 0.000 0.807 179 E HN 0.145 nan 8.360 nan 0.000 0.467 180 R N 0.590 121.091 120.500 0.001 0.000 2.159 180 R HA -0.143 4.197 4.340 0.000 0.000 0.237 180 R C 2.180 178.480 176.300 0.001 0.000 1.131 180 R CA 1.148 57.249 56.100 0.001 0.000 0.982 180 R CB 0.055 30.355 30.300 -0.001 0.000 0.868 180 R HN 0.020 nan 8.270 nan 0.000 0.453 181 Q N -0.358 119.441 119.800 -0.001 0.000 2.096 181 Q HA -0.046 4.294 4.340 0.000 0.000 0.197 181 Q C 2.547 178.548 176.000 0.001 0.000 0.964 181 Q CA 2.133 57.934 55.803 -0.003 0.000 0.838 181 Q CB -0.291 28.444 28.738 -0.006 0.000 0.906 181 Q HN 0.365 nan 8.270 nan 0.000 0.444 182 R N 0.747 121.249 120.500 0.003 0.000 2.083 182 R HA -0.105 4.235 4.340 0.000 0.000 0.237 182 R C 2.152 178.460 176.300 0.012 0.000 1.137 182 R CA 1.897 58.001 56.100 0.007 0.000 0.951 182 R CB -1.663 28.641 30.300 0.006 0.000 0.851 182 R HN 0.411 nan 8.270 nan 0.000 0.434 183 I N 0.470 121.046 120.570 0.010 0.000 2.202 183 I HA -0.166 4.004 4.170 0.000 0.000 0.242 183 I C 3.137 179.267 176.117 0.022 0.000 1.091 183 I CA 1.185 62.493 61.300 0.013 0.000 1.368 183 I CB -0.494 37.512 38.000 0.009 0.000 1.058 183 I HN 0.476 nan 8.210 nan 0.000 0.410 184 A N 1.163 123.994 122.820 0.018 0.000 1.892 184 A HA -0.289 4.031 4.320 0.000 0.000 0.218 184 A C 2.468 180.082 177.584 0.050 0.000 1.188 184 A CA 2.186 54.239 52.037 0.026 0.000 0.631 184 A CB -0.787 18.216 19.000 0.006 0.000 0.822 184 A HN 0.418 nan 8.150 nan 0.000 0.447 185 R N -0.469 120.053 120.500 0.037 0.000 2.083 185 R HA -0.191 4.149 4.340 0.000 0.000 0.237 185 R C 1.395 177.747 176.300 0.087 0.000 1.137 185 R CA 2.056 58.191 56.100 0.059 0.000 0.951 185 R CB -0.471 29.848 30.300 0.032 0.000 0.851 185 R HN 0.437 nan 8.270 nan 0.000 0.434 186 D N 0.705 121.136 120.400 0.052 0.000 2.144 186 D HA -0.144 4.496 4.640 0.000 0.000 0.200 186 D C 1.862 178.185 176.300 0.038 0.000 0.978 186 D CA 0.611 54.634 54.000 0.039 0.000 0.833 186 D CB -0.207 40.606 40.800 0.021 0.000 0.961 186 D HN 0.151 nan 8.370 nan 0.000 0.470 187 L N 0.707 121.958 121.223 0.048 0.000 2.017 187 L HA -0.163 4.177 4.340 0.000 0.000 0.208 187 L C 2.266 179.164 176.870 0.046 0.000 1.073 187 L CA 1.878 56.742 54.840 0.039 0.000 0.745 187 L CB -1.298 40.787 42.059 0.043 0.000 0.894 187 L HN 0.160 nan 8.230 nan 0.000 0.432 188 H N -0.972 118.097 119.070 -0.002 0.000 2.353 188 H HA -0.134 4.423 4.556 0.000 0.000 0.300 188 H C 1.743 177.070 175.328 -0.002 0.000 1.090 188 H CA 1.967 58.013 56.048 -0.002 0.000 1.327 188 H CB 0.115 29.876 29.762 -0.002 0.000 1.383 188 H HN 0.341 nan 8.280 nan 0.000 0.508 189 D N -0.491 119.897 120.400 -0.020 0.000 2.127 189 D HA -0.177 4.463 4.640 0.000 0.000 0.206 189 D C 2.470 178.712 176.300 -0.097 0.000 0.989 189 D CA 2.699 56.664 54.000 -0.059 0.000 0.877 189 D CB -1.053 39.764 40.800 0.029 0.000 1.042 189 D HN 0.602 nan 8.370 nan 0.000 0.455 190 T N -0.797 113.729 114.554 -0.047 0.000 2.746 190 T HA -0.151 4.199 4.350 0.000 0.000 0.267 190 T C 2.144 176.808 174.700 -0.060 0.000 1.039 190 T CA 0.925 62.999 62.100 -0.044 0.000 1.142 190 T CB -0.627 68.227 68.868 -0.024 0.000 0.866 190 T HN 0.003 nan 8.240 nan 0.000 0.444 191 L N 1.675 122.860 121.223 -0.063 0.000 2.156 191 L HA 0.301 4.641 4.340 0.000 0.000 0.208 191 L C 2.845 179.659 176.870 -0.094 0.000 1.095 191 L CA 1.490 56.294 54.840 -0.061 0.000 0.770 191 L CB -1.071 40.965 42.059 -0.038 0.000 0.914 191 L HN 0.477 nan 8.230 nan 0.000 0.439 192 G N -0.769 107.927 108.800 -0.173 0.000 2.529 192 G HA2 -0.391 3.569 3.960 0.000 0.000 0.219 192 G HA3 -0.391 3.569 3.960 0.000 0.000 0.219 192 G C 1.400 176.218 174.900 -0.136 0.000 1.177 192 G CA 1.057 46.022 45.100 -0.225 0.000 0.773 192 G HN 0.575 nan 8.290 nan 0.000 0.573 193 Q N 0.131 119.861 119.800 -0.116 0.000 2.020 193 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 193 Q C 2.367 178.336 176.000 -0.051 0.000 0.974 193 Q CA 1.430 57.189 55.803 -0.073 0.000 0.829 193 Q CB -0.349 28.354 28.738 -0.058 0.000 0.894 193 Q HN 0.359 nan 8.270 nan 0.000 0.433 194 K N 0.603 120.975 120.400 -0.047 0.000 2.063 194 K HA -0.132 4.189 4.320 0.000 0.000 0.208 194 K C 2.235 178.816 176.600 -0.031 0.000 1.048 194 K CA 1.384 57.651 56.287 -0.034 0.000 0.928 194 K CB -0.251 32.232 32.500 -0.030 0.000 0.713 194 K HN 0.292 nan 8.250 nan 0.000 0.442 195 L N 1.290 122.490 121.223 -0.037 0.000 2.093 195 L HA -0.157 4.183 4.340 0.000 0.000 0.208 195 L C 2.446 179.300 176.870 -0.027 0.000 1.085 195 L CA 1.047 55.869 54.840 -0.030 0.000 0.755 195 L CB -0.302 41.738 42.059 -0.031 0.000 0.904 195 L HN 0.147 nan 8.230 nan 0.000 0.435 196 S N -0.020 115.660 115.700 -0.032 0.000 2.368 196 S HA -0.193 4.277 4.470 0.000 0.000 0.224 196 S C 1.835 176.423 174.600 -0.019 0.000 1.029 196 S CA 1.018 59.203 58.200 -0.025 0.000 0.988 196 S CB -0.533 62.650 63.200 -0.028 0.000 0.838 196 S HN 0.240 nan 8.310 nan 0.000 0.462 197 L N 2.164 123.375 121.223 -0.021 0.000 2.012 197 L HA 0.002 4.342 4.340 0.000 0.000 0.210 197 L C 2.047 178.908 176.870 -0.014 0.000 1.073 197 L CA 1.451 56.281 54.840 -0.016 0.000 0.748 197 L CB -0.757 41.291 42.059 -0.018 0.000 0.891 197 L HN 0.270 nan 8.230 nan 0.000 0.431 198 I N -0.546 120.015 120.570 -0.015 0.000 2.151 198 I HA -0.304 3.866 4.170 0.000 0.000 0.243 198 I C 2.462 178.573 176.117 -0.010 0.000 1.080 198 I CA 1.383 62.676 61.300 -0.013 0.000 1.339 198 I CB -1.174 36.818 38.000 -0.014 0.000 1.039 198 I HN 0.460 nan 8.210 nan 0.000 0.409 199 G N 1.321 110.115 108.800 -0.011 0.000 2.679 199 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 199 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 199 G C 1.575 176.472 174.900 -0.006 0.000 1.267 199 G CA 1.115 46.210 45.100 -0.008 0.000 0.799 199 G HN 0.306 nan 8.290 nan 0.000 0.606 200 L N 0.124 121.343 121.223 -0.006 0.000 2.012 200 L HA -0.098 4.243 4.340 0.000 0.000 0.210 200 L C 3.065 179.932 176.870 -0.004 0.000 1.073 200 L CA 1.436 56.273 54.840 -0.004 0.000 0.748 200 L CB -0.362 41.694 42.059 -0.005 0.000 0.891 200 L HN 0.086 nan 8.230 nan 0.000 0.431 201 K N -0.340 120.057 120.400 -0.006 0.000 2.026 201 K HA -0.098 4.222 4.320 0.000 0.000 0.208 201 K C 2.370 178.967 176.600 -0.006 0.000 1.048 201 K CA 1.317 57.601 56.287 -0.006 0.000 0.929 201 K CB -0.538 31.957 32.500 -0.008 0.000 0.713 201 K HN 0.134 nan 8.250 nan 0.000 0.439 202 S N 1.547 117.243 115.700 -0.007 0.000 2.368 202 S HA -0.226 4.244 4.470 0.000 0.000 0.226 202 S C 1.719 176.317 174.600 -0.003 0.000 1.044 202 S CA 2.017 60.214 58.200 -0.006 0.000 1.062 202 S CB -0.380 62.816 63.200 -0.006 0.000 0.931 202 S HN 0.347 nan 8.310 nan 0.000 0.440 203 D N 0.155 120.555 120.400 -0.001 0.000 2.178 203 D HA -0.064 4.576 4.640 0.000 0.000 0.201 203 D C 1.819 178.123 176.300 0.006 0.000 0.980 203 D CA 0.548 54.550 54.000 0.004 0.000 0.842 203 D CB -0.176 40.626 40.800 0.004 0.000 0.948 203 D HN 0.264 nan 8.370 nan 0.000 0.472 204 L N 0.188 121.413 121.223 0.003 0.000 2.044 204 L HA 0.088 4.428 4.340 0.000 0.000 0.205 204 L C 2.192 179.064 176.870 0.004 0.000 1.075 204 L CA 1.904 56.747 54.840 0.005 0.000 0.747 204 L CB -0.878 41.182 42.059 0.002 0.000 0.903 204 L HN 0.036 nan 8.230 nan 0.000 0.435 205 A N -0.422 122.397 122.820 -0.002 0.000 1.940 205 A HA -0.271 4.049 4.320 0.000 0.000 0.219 205 A C 2.504 180.083 177.584 -0.008 0.000 1.176 205 A CA 1.924 53.956 52.037 -0.009 0.000 0.631 205 A CB -0.698 18.293 19.000 -0.015 0.000 0.814 205 A HN 0.499 nan 8.150 nan 0.000 0.446 206 R N 0.056 120.556 120.500 -0.001 0.000 2.097 206 R HA -0.177 4.163 4.340 0.000 0.000 0.236 206 R C 2.044 178.363 176.300 0.032 0.000 1.135 206 R CA 1.977 58.083 56.100 0.009 0.000 0.934 206 R CB -0.300 30.010 30.300 0.016 0.000 0.846 206 R HN 0.506 nan 8.270 nan 0.000 0.431 207 K N 0.228 120.648 120.400 0.033 0.000 2.286 207 K HA -0.169 4.151 4.320 0.000 0.000 0.203 207 K C 1.842 178.476 176.600 0.056 0.000 1.045 207 K CA 1.156 57.472 56.287 0.047 0.000 0.935 207 K CB -0.084 32.434 32.500 0.031 0.000 0.737 207 K HN 0.347 nan 8.250 nan 0.000 0.460 208 L N 0.141 121.384 121.223 0.033 0.000 2.585 208 L HA 0.095 4.435 4.340 0.000 0.000 0.226 208 L C 1.891 178.768 176.870 0.012 0.000 1.113 208 L CA -0.213 54.644 54.840 0.030 0.000 0.876 208 L CB -0.139 41.927 42.059 0.012 0.000 1.072 208 L HN 0.006 nan 8.230 nan 0.000 0.468 209 I N -0.270 120.282 120.570 -0.030 0.000 2.143 209 I HA -0.392 3.778 4.170 0.000 0.000 0.245 209 I C 2.065 178.044 176.117 -0.230 0.000 1.068 209 I CA 2.295 63.482 61.300 -0.188 0.000 1.326 209 I CB -0.205 37.588 38.000 -0.346 0.000 1.028 209 I HN 0.223 nan 8.210 nan 0.000 0.412 210 Y N -0.697 119.602 120.300 -0.002 0.000 2.353 210 Y HA 0.048 4.598 4.550 -0.000 0.000 0.294 210 Y C 2.372 178.271 175.900 -0.001 0.000 1.135 210 Y CA 0.308 58.407 58.100 -0.001 0.000 1.176 210 Y CB -0.398 38.062 38.460 -0.001 0.000 1.124 210 Y HN -0.171 nan 8.280 nan 0.000 0.537 211 K N -0.304 120.202 120.400 0.176 0.000 2.283 211 K HA -0.119 4.201 4.320 0.000 0.000 0.202 211 K C -0.174 176.460 176.600 0.056 0.000 1.048 211 K CA 1.504 57.847 56.287 0.094 0.000 0.948 211 K CB 0.150 32.692 32.500 0.070 0.000 0.742 211 K HN 0.054 nan 8.250 nan 0.000 0.458 212 D N -1.452 118.974 120.400 0.042 0.000 3.036 212 D HA 0.052 4.692 4.640 0.000 0.000 0.244 212 D C -2.326 173.974 176.300 -0.000 0.000 1.337 212 D CA -1.256 52.755 54.000 0.019 0.000 0.829 212 D CB 0.799 41.609 40.800 0.016 0.000 1.478 212 D HN -0.175 nan 8.370 nan 0.000 0.570 213 P HA -0.119 nan 4.420 nan 0.000 0.218 213 P C 1.092 178.375 177.300 -0.028 0.000 1.149 213 P CA 0.806 63.884 63.100 -0.036 0.000 0.817 213 P CB 0.700 32.375 31.700 -0.042 0.000 0.785 214 E N -0.197 119.993 120.200 -0.016 0.000 2.208 214 E HA -0.152 4.198 4.350 0.000 0.000 0.193 214 E C 2.133 178.725 176.600 -0.013 0.000 0.988 214 E CA 0.839 57.230 56.400 -0.014 0.000 0.828 214 E CB -0.216 29.479 29.700 -0.009 0.000 0.763 214 E HN 0.224 nan 8.360 nan 0.000 0.478 215 Q N 0.767 120.561 119.800 -0.010 0.000 2.096 215 Q HA 0.049 4.389 4.340 0.000 0.000 0.197 215 Q C 1.967 177.960 176.000 -0.012 0.000 0.964 215 Q CA 1.549 57.348 55.803 -0.008 0.000 0.838 215 Q CB -0.334 28.402 28.738 -0.003 0.000 0.906 215 Q HN 0.169 nan 8.270 nan 0.000 0.444 216 A N 0.620 123.430 122.820 -0.017 0.000 1.892 216 A HA -0.177 4.143 4.320 0.000 0.000 0.218 216 A C 2.300 179.869 177.584 -0.025 0.000 1.188 216 A CA 2.258 54.281 52.037 -0.024 0.000 0.631 216 A CB -1.320 17.657 19.000 -0.039 0.000 0.822 216 A HN 0.519 nan 8.150 nan 0.000 0.447 217 A N -0.549 122.255 122.820 -0.026 0.000 1.877 217 A HA -0.181 4.139 4.320 0.000 0.000 0.216 217 A C 2.269 179.842 177.584 -0.018 0.000 1.186 217 A CA 1.632 53.655 52.037 -0.024 0.000 0.620 217 A CB -0.510 18.476 19.000 -0.024 0.000 0.822 217 A HN 0.557 nan 8.150 nan 0.000 0.443 218 R N -0.889 119.602 120.500 -0.015 0.000 2.080 218 R HA -0.162 4.178 4.340 0.000 0.000 0.236 218 R C 2.226 178.519 176.300 -0.011 0.000 1.137 218 R CA 1.565 57.658 56.100 -0.012 0.000 0.943 218 R CB -0.387 29.908 30.300 -0.009 0.000 0.846 218 R HN 0.469 nan 8.270 nan 0.000 0.431 219 E N 0.880 121.074 120.200 -0.011 0.000 2.068 219 E HA -0.211 4.139 4.350 0.000 0.000 0.207 219 E C 1.967 178.560 176.600 -0.012 0.000 1.032 219 E CA 1.458 57.852 56.400 -0.010 0.000 0.839 219 E CB -0.390 29.304 29.700 -0.010 0.000 0.758 219 E HN 0.264 nan 8.360 nan 0.000 0.457 220 L N 0.340 121.554 121.223 -0.015 0.000 2.083 220 L HA -0.190 4.150 4.340 0.000 0.000 0.209 220 L C 2.317 179.179 176.870 -0.014 0.000 1.083 220 L CA 1.260 56.091 54.840 -0.016 0.000 0.752 220 L CB -0.420 41.627 42.059 -0.020 0.000 0.899 220 L HN 0.097 nan 8.230 nan 0.000 0.433 221 K N -0.531 119.861 120.400 -0.014 0.000 2.113 221 K HA -0.194 4.126 4.320 0.000 0.000 0.208 221 K C 2.404 178.998 176.600 -0.011 0.000 1.047 221 K CA 1.615 57.895 56.287 -0.012 0.000 0.928 221 K CB -0.294 32.199 32.500 -0.012 0.000 0.716 221 K HN 0.132 nan 8.250 nan 0.000 0.446 222 S N 0.653 116.346 115.700 -0.011 0.000 2.368 222 S HA -0.107 4.363 4.470 0.000 0.000 0.225 222 S C 2.061 176.654 174.600 -0.011 0.000 1.030 222 S CA 1.005 59.199 58.200 -0.010 0.000 0.999 222 S CB -0.138 63.056 63.200 -0.010 0.000 0.844 222 S HN 0.076 nan 8.310 nan 0.000 0.459 223 V N 2.151 122.058 119.914 -0.011 0.000 2.282 223 V HA -0.274 3.846 4.120 0.000 0.000 0.249 223 V C 2.526 178.613 176.094 -0.012 0.000 1.057 223 V CA 2.197 64.490 62.300 -0.012 0.000 1.032 223 V CB -0.960 30.856 31.823 -0.012 0.000 0.645 223 V HN 0.576 nan 8.190 nan 0.000 0.447 224 Q N -0.351 119.442 119.800 -0.012 0.000 2.061 224 Q HA -0.325 4.015 4.340 0.000 0.000 0.204 224 Q C 2.331 178.324 176.000 -0.011 0.000 0.984 224 Q CA 2.016 57.812 55.803 -0.011 0.000 0.846 224 Q CB -0.315 28.416 28.738 -0.011 0.000 0.902 224 Q HN 0.630 nan 8.270 nan 0.000 0.421 225 Q N 0.592 120.386 119.800 -0.011 0.000 2.124 225 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 225 Q C 2.078 178.072 176.000 -0.011 0.000 0.977 225 Q CA 2.058 57.855 55.803 -0.011 0.000 0.850 225 Q CB -0.357 28.375 28.738 -0.010 0.000 0.901 225 Q HN 0.409 nan 8.270 nan 0.000 0.429 226 T N -1.667 112.880 114.554 -0.012 0.000 2.951 226 T HA 0.047 4.397 4.350 0.000 0.000 0.268 226 T C 1.674 176.366 174.700 -0.014 0.000 1.073 226 T CA 1.162 63.254 62.100 -0.013 0.000 1.134 226 T CB -0.341 68.519 68.868 -0.014 0.000 0.884 226 T HN 0.364 nan 8.240 nan 0.000 0.479 227 A N 2.063 124.876 122.820 -0.013 0.000 1.902 227 A HA -0.031 4.289 4.320 0.000 0.000 0.217 227 A C 2.578 180.155 177.584 -0.011 0.000 1.181 227 A CA 1.226 53.256 52.037 -0.012 0.000 0.623 227 A CB -0.561 18.433 19.000 -0.011 0.000 0.818 227 A HN 0.548 nan 8.150 nan 0.000 0.443 228 R N -0.379 120.115 120.500 -0.011 0.000 2.082 228 R HA -0.135 4.205 4.340 0.000 0.000 0.234 228 R C 2.470 178.764 176.300 -0.011 0.000 1.136 228 R CA 2.135 58.229 56.100 -0.011 0.000 0.935 228 R CB -1.438 28.856 30.300 -0.010 0.000 0.842 228 R HN 0.743 nan 8.270 nan 0.000 0.430 229 T N -0.887 113.660 114.554 -0.012 0.000 2.881 229 T HA -0.073 4.277 4.350 0.000 0.000 0.270 229 T C 2.075 176.767 174.700 -0.013 0.000 1.068 229 T CA 1.649 63.742 62.100 -0.012 0.000 1.131 229 T CB -0.196 68.665 68.868 -0.013 0.000 0.871 229 T HN 0.090 nan 8.240 nan 0.000 0.479 230 S N 1.633 117.325 115.700 -0.014 0.000 2.368 230 S HA 0.137 4.607 4.470 0.000 0.000 0.224 230 S C 1.929 176.522 174.600 -0.012 0.000 1.029 230 S CA 0.769 58.960 58.200 -0.014 0.000 0.988 230 S CB -0.571 62.620 63.200 -0.016 0.000 0.838 230 S HN 0.353 nan 8.310 nan 0.000 0.462 231 L N 1.934 123.151 121.223 -0.011 0.000 2.012 231 L HA -0.194 4.146 4.340 0.000 0.000 0.210 231 L C 2.477 179.341 176.870 -0.009 0.000 1.073 231 L CA 1.215 56.050 54.840 -0.009 0.000 0.748 231 L CB -0.576 41.477 42.059 -0.009 0.000 0.891 231 L HN 0.258 nan 8.230 nan 0.000 0.431 232 N N -0.376 118.318 118.700 -0.010 0.000 2.094 232 N HA -0.229 4.511 4.740 0.000 0.000 0.191 232 N C 1.780 177.284 175.510 -0.010 0.000 1.023 232 N CA 1.430 54.474 53.050 -0.010 0.000 0.857 232 N CB -0.014 38.466 38.487 -0.011 0.000 1.013 232 N HN 0.222 nan 8.380 nan 0.000 0.426 233 E N -0.048 120.146 120.200 -0.010 0.000 2.072 233 E HA -0.054 4.296 4.350 0.000 0.000 0.191 233 E C 2.195 178.790 176.600 -0.007 0.000 0.985 233 E CA 0.405 56.799 56.400 -0.009 0.000 0.801 233 E CB -0.663 29.030 29.700 -0.011 0.000 0.750 233 E HN 0.162 nan 8.360 nan 0.000 0.452 234 V N 1.679 121.589 119.914 -0.007 0.000 2.255 234 V HA -0.273 3.847 4.120 0.000 0.000 0.247 234 V C 2.647 178.738 176.094 -0.005 0.000 1.051 234 V CA 1.987 64.284 62.300 -0.005 0.000 1.018 234 V CB -0.499 31.321 31.823 -0.005 0.000 0.641 234 V HN 0.242 nan 8.190 nan 0.000 0.445 235 R N 0.053 120.549 120.500 -0.007 0.000 2.113 235 R HA -0.237 4.103 4.340 0.000 0.000 0.244 235 R C 2.373 178.668 176.300 -0.007 0.000 1.142 235 R CA 2.031 58.127 56.100 -0.007 0.000 0.953 235 R CB -0.199 30.096 30.300 -0.009 0.000 0.860 235 R HN 0.493 nan 8.270 nan 0.000 0.438 236 K N -0.165 120.230 120.400 -0.008 0.000 2.116 236 K HA -0.050 4.270 4.320 0.000 0.000 0.203 236 K C 2.221 178.818 176.600 -0.006 0.000 1.052 236 K CA 1.082 57.364 56.287 -0.008 0.000 0.952 236 K CB -0.076 32.418 32.500 -0.009 0.000 0.729 236 K HN 0.249 nan 8.250 nan 0.000 0.446 237 I N 0.962 121.530 120.570 -0.004 0.000 2.179 237 I HA -0.273 3.898 4.170 0.000 0.000 0.242 237 I C 2.325 178.441 176.117 -0.002 0.000 1.088 237 I CA 0.908 62.207 61.300 -0.001 0.000 1.357 237 I CB -0.432 37.569 38.000 0.002 0.000 1.051 237 I HN -0.140 nan 8.210 nan 0.000 0.409 238 V N 0.477 120.390 119.914 -0.002 0.000 2.231 238 V HA -0.406 3.714 4.120 0.000 0.000 0.250 238 V C 2.664 178.756 176.094 -0.004 0.000 1.058 238 V CA 2.506 64.804 62.300 -0.003 0.000 1.022 238 V CB -0.979 30.842 31.823 -0.003 0.000 0.640 238 V HN 0.594 nan 8.190 nan 0.000 0.445 239 S N -0.488 115.208 115.700 -0.006 0.000 2.423 239 S HA -0.150 4.320 4.470 0.000 0.000 0.238 239 S C 1.280 175.875 174.600 -0.008 0.000 1.028 239 S CA 1.462 59.657 58.200 -0.008 0.000 1.000 239 S CB -0.342 62.852 63.200 -0.010 0.000 0.797 239 S HN 0.649 nan 8.310 nan 0.000 0.487 251 I N 1.470 121.963 120.570 -0.128 0.000 2.242 251 I HA -0.369 3.801 4.170 0.000 0.000 0.242 251 I C 2.584 178.632 176.117 -0.115 0.000 0.998 251 I CA 4.624 65.870 61.300 -0.089 0.000 1.283 251 I CB -1.746 36.223 38.000 -0.051 0.000 0.985 251 I HN 2.133 nan 8.210 nan 0.000 0.415 252 N N 0.831 119.462 118.700 -0.115 0.000 2.084 252 N HA -0.154 4.586 4.740 0.000 0.000 0.190 252 N C 2.086 177.496 175.510 -0.166 0.000 1.030 252 N CA 2.732 55.713 53.050 -0.114 0.000 0.849 252 N CB -0.855 37.578 38.487 -0.090 0.000 1.012 252 N HN 1.160 nan 8.380 nan 0.000 0.423 253 I N -2.308 118.129 120.570 -0.222 0.000 2.394 253 I HA 0.016 4.186 4.170 0.000 0.000 0.251 253 I C 2.637 178.450 176.117 -0.506 0.000 1.136 253 I CA 2.036 63.150 61.300 -0.312 0.000 1.425 253 I CB -0.892 36.925 38.000 -0.304 0.000 1.079 253 I HN 0.459 nan 8.210 nan 0.000 0.425 254 K N 2.391 122.460 120.400 -0.553 0.000 1.978 254 K HA -0.241 4.079 4.320 0.000 0.000 0.214 254 K C 2.209 178.648 176.600 -0.268 0.000 1.049 254 K CA 2.307 58.239 56.287 -0.591 0.000 0.939 254 K CB -1.636 30.760 32.500 -0.173 0.000 0.721 254 K HN 0.841 nan 8.250 nan 0.000 0.441 255 Q N -0.487 119.226 119.800 -0.146 0.000 2.297 255 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 255 Q C 2.199 178.151 176.000 -0.081 0.000 0.962 255 Q CA 1.677 57.435 55.803 -0.075 0.000 0.879 255 Q CB -0.698 28.013 28.738 -0.045 0.000 0.947 255 Q HN 0.498 nan 8.270 nan 0.000 0.462 256 I N 0.310 120.810 120.570 -0.117 0.000 2.546 256 I HA -0.005 4.165 4.170 0.000 0.000 0.255 256 I C 2.197 178.255 176.117 -0.099 0.000 1.163 256 I CA 1.047 62.288 61.300 -0.099 0.000 1.457 256 I CB -0.892 37.044 38.000 -0.107 0.000 1.092 256 I HN 0.330 nan 8.210 nan 0.000 0.434 257 L N 0.301 121.436 121.223 -0.147 0.000 2.162 257 L HA 0.023 4.363 4.340 0.000 0.000 0.205 257 L C 3.177 180.032 176.870 -0.025 0.000 1.086 257 L CA 1.416 56.194 54.840 -0.104 0.000 0.778 257 L CB -0.716 41.226 42.059 -0.195 0.000 0.928 257 L HN 0.609 nan 8.230 nan 0.000 0.446 258 E N 1.011 121.201 120.200 -0.017 0.000 2.013 258 E HA -0.111 4.239 4.350 0.000 0.000 0.202 258 E C 1.459 178.063 176.600 0.008 0.000 1.018 258 E CA 0.995 57.407 56.400 0.021 0.000 0.834 258 E CB -1.157 28.557 29.700 0.024 0.000 0.770 258 E HN 0.531 nan 8.360 nan 0.000 0.459 265 I N 4.196 124.638 120.570 -0.214 0.000 2.530 265 I HA 0.645 4.815 4.170 0.000 0.000 0.297 265 I C -1.356 174.688 176.117 -0.121 0.000 1.011 265 I CA -1.233 59.876 61.300 -0.319 0.000 1.107 265 I CB 2.076 40.000 38.000 -0.126 0.000 1.285 265 I HN 0.809 nan 8.210 nan 0.000 0.436 266 Y N 3.399 123.521 120.300 -0.297 0.000 2.581 266 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 266 Y C -1.692 174.169 175.900 -0.066 0.000 1.108 266 Y CA -0.832 57.235 58.100 -0.055 0.000 1.033 266 Y CB 2.045 40.592 38.460 0.146 0.000 1.318 266 Y HN 0.619 nan 8.280 nan 0.000 0.459 267 E N 3.105 122.905 120.200 -0.667 0.000 2.649 267 E HA 0.410 4.760 4.350 0.000 0.000 0.310 267 E C -0.667 175.637 176.600 -0.494 0.000 1.036 267 E CA -0.145 55.840 56.400 -0.691 0.000 0.772 267 E CB 1.117 30.628 29.700 -0.316 0.000 1.513 267 E HN 0.867 nan 8.360 nan 0.000 0.384 280 E N 0.438 120.641 120.200 0.005 0.000 2.086 280 E HA -0.264 4.086 4.350 0.000 0.000 0.200 280 E C 2.185 178.786 176.600 0.002 0.000 1.012 280 E CA 3.412 59.815 56.400 0.004 0.000 0.812 280 E CB -2.203 27.499 29.700 0.004 0.000 0.743 280 E HN 1.267 nan 8.360 nan 0.000 0.453 281 N N 0.218 118.919 118.700 0.001 0.000 1.997 281 N HA -0.043 4.697 4.740 0.000 0.000 0.198 281 N C 2.572 178.082 175.510 -0.001 0.000 1.063 281 N CA 3.848 56.898 53.050 -0.001 0.000 0.860 281 N CB -1.422 37.065 38.487 -0.000 0.000 1.063 281 N HN 1.314 nan 8.380 nan 0.000 0.424 282 I N 0.678 121.249 120.570 0.001 0.000 2.185 282 I HA 0.090 4.260 4.170 0.000 0.000 0.246 282 I C 3.332 179.450 176.117 0.002 0.000 1.088 282 I CA 3.225 64.526 61.300 0.002 0.000 1.347 282 I CB -1.860 36.142 38.000 0.003 0.000 1.041 282 I HN 0.911 nan 8.210 nan 0.000 0.415 283 L N -0.408 120.817 121.223 0.004 0.000 2.027 283 L HA 0.087 4.427 4.340 0.000 0.000 0.206 283 L C 2.228 179.098 176.870 0.001 0.000 1.074 283 L CA 2.129 56.972 54.840 0.006 0.000 0.745 283 L CB -1.724 40.342 42.059 0.010 0.000 0.898 283 L HN 0.653 nan 8.230 nan 0.000 0.433 287 L N 1.697 122.916 121.223 -0.007 0.000 2.072 287 L HA 0.171 4.511 4.340 0.000 0.000 0.205 287 L C 2.783 179.637 176.870 -0.026 0.000 1.079 287 L CA 3.217 58.051 54.840 -0.011 0.000 0.752 287 L CB -0.235 41.819 42.059 -0.009 0.000 0.906 287 L HN 0.480 nan 8.230 nan 0.000 0.436 288 K N -0.009 120.373 120.400 -0.031 0.000 2.020 288 K HA -0.281 4.039 4.320 0.000 0.000 0.212 288 K C 1.966 178.546 176.600 -0.033 0.000 1.050 288 K CA 1.970 58.233 56.287 -0.040 0.000 0.929 288 K CB -1.247 31.231 32.500 -0.036 0.000 0.714 288 K HN 0.538 nan 8.250 nan 0.000 0.443 289 E N 0.042 120.229 120.200 -0.023 0.000 2.077 289 E HA 0.005 4.355 4.350 0.000 0.000 0.193 289 E C 2.214 178.804 176.600 -0.016 0.000 0.989 289 E CA 1.489 57.878 56.400 -0.018 0.000 0.800 289 E CB -0.461 29.232 29.700 -0.012 0.000 0.746 289 E HN 0.527 nan 8.360 nan 0.000 0.452 290 A N -0.064 122.748 122.820 -0.013 0.000 1.873 290 A HA -0.211 4.109 4.320 0.000 0.000 0.218 290 A C 2.471 180.047 177.584 -0.013 0.000 1.193 290 A CA 2.074 54.106 52.037 -0.008 0.000 0.629 290 A CB -0.865 18.135 19.000 -0.001 0.000 0.826 290 A HN 0.204 nan 8.150 nan 0.000 0.447 291 V N -0.935 118.963 119.914 -0.027 0.000 2.591 291 V HA -0.149 3.971 4.120 0.000 0.000 0.249 291 V C 2.613 178.683 176.094 -0.040 0.000 1.053 291 V CA 2.116 64.392 62.300 -0.040 0.000 1.068 291 V CB -1.127 30.650 31.823 -0.076 0.000 0.689 291 V HN 0.586 nan 8.190 nan 0.000 0.462 292 T N 0.935 115.467 114.554 -0.038 0.000 2.720 292 T HA -0.247 4.103 4.350 0.000 0.000 0.268 292 T C 2.133 176.820 174.700 -0.022 0.000 1.037 292 T CA 2.138 64.219 62.100 -0.032 0.000 1.144 292 T CB -0.684 68.167 68.868 -0.029 0.000 0.864 292 T HN 0.787 nan 8.240 nan 0.000 0.444 293 N N 0.609 119.299 118.700 -0.016 0.000 2.120 293 N HA -0.105 4.635 4.740 0.000 0.000 0.188 293 N C 2.151 177.656 175.510 -0.007 0.000 1.024 293 N CA 1.657 54.702 53.050 -0.010 0.000 0.852 293 N CB -0.976 37.508 38.487 -0.006 0.000 1.003 293 N HN 0.346 nan 8.380 nan 0.000 0.424 294 V N 0.540 120.450 119.914 -0.007 0.000 2.594 294 V HA -0.041 4.079 4.120 0.000 0.000 0.253 294 V C 1.487 177.579 176.094 -0.004 0.000 1.069 294 V CA 0.455 62.754 62.300 -0.001 0.000 1.082 294 V CB -0.597 31.229 31.823 0.005 0.000 0.680 294 V HN 0.474 nan 8.190 nan 0.000 0.469 303 C N 2.144 121.511 119.300 0.112 0.000 2.679 303 C HA 1.046 5.506 4.460 0.000 0.000 0.354 303 C C 0.542 175.630 174.990 0.164 0.000 1.067 303 C CA 0.076 59.168 59.018 0.123 0.000 1.317 303 C CB -0.279 27.533 27.740 0.120 0.000 1.843 303 C HN 1.518 nan 8.230 nan 0.000 0.459 320 D N 0.000 120.422 120.400 0.037 0.000 6.856 320 D HA 0.000 4.640 4.640 0.000 0.000 0.175 320 D CA 0.000 54.022 54.000 0.037 0.000 0.868 320 D CB 0.000 40.822 40.800 0.036 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683