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 1npw_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.312 177.300 0.019 0.000 1.155 201 P CA 0.000 63.119 63.100 0.031 0.000 0.800 201 P CB 0.000 31.719 31.700 0.032 0.000 0.726 202 Q N 0.866 120.681 119.800 0.025 0.000 2.333 202 Q HA 0.635 4.985 4.340 0.016 0.000 0.268 202 Q C -1.111 174.906 176.000 0.029 0.000 1.007 202 Q CA -0.699 55.118 55.803 0.025 0.000 0.810 202 Q CB 1.179 29.937 28.738 0.033 0.000 1.264 202 Q HN 0.403 nan 8.270 nan 0.000 0.452 203 I N 4.088 124.669 120.570 0.018 0.000 2.339 203 I HA 0.265 4.445 4.170 0.016 0.000 0.290 203 I C 0.493 176.618 176.117 0.012 0.000 0.994 203 I CA -0.689 60.623 61.300 0.018 0.000 1.191 203 I CB 1.677 39.678 38.000 0.001 0.000 1.343 203 I HN 0.673 nan 8.210 nan 0.000 0.458 204 T N 3.665 118.244 114.554 0.041 0.000 2.847 204 T HA 0.489 4.849 4.350 0.016 0.000 0.279 204 T C 0.468 175.125 174.700 -0.071 0.000 0.984 204 T CA -0.676 61.430 62.100 0.010 0.000 0.988 204 T CB 1.439 70.422 68.868 0.190 0.000 1.040 204 T HN 0.470 nan 8.240 nan 0.000 0.528 205 L N -0.134 120.925 121.223 -0.273 0.000 2.872 205 L HA 0.329 4.678 4.340 0.016 0.000 0.245 205 L C 1.002 177.688 176.870 -0.307 0.000 1.211 205 L CA -0.565 54.113 54.840 -0.269 0.000 1.013 205 L CB -0.357 41.531 42.059 -0.284 0.000 1.326 205 L HN 0.757 nan 8.230 nan 0.000 0.525 206 W N 1.191 122.484 121.300 -0.011 0.000 2.425 206 W HA -0.069 4.600 4.660 0.016 0.000 0.277 206 W C 1.322 177.834 176.519 -0.011 0.000 1.231 206 W CA 0.172 57.510 57.345 -0.011 0.000 1.248 206 W CB 0.132 29.587 29.460 -0.008 0.000 1.117 206 W HN 0.299 nan 8.180 nan 0.000 0.568 207 Q N -0.859 119.033 119.800 0.153 0.000 2.528 207 Q HA 0.499 4.849 4.340 0.016 0.000 0.289 207 Q C -0.365 175.653 176.000 0.030 0.000 1.091 207 Q CA -1.189 54.666 55.803 0.088 0.000 0.797 207 Q CB 0.999 29.791 28.738 0.090 0.000 1.466 207 Q HN -0.125 nan 8.270 nan 0.000 0.436 208 R N 1.460 121.970 120.500 0.016 0.000 2.538 208 R HA 0.100 4.450 4.340 0.016 0.000 0.282 208 R C -1.858 174.440 176.300 -0.003 0.000 1.009 208 R CA -1.034 55.064 56.100 -0.004 0.000 1.063 208 R CB 0.060 30.357 30.300 -0.004 0.000 0.945 208 R HN 0.492 nan 8.270 nan 0.000 0.414 209 P HA 0.062 nan 4.420 nan 0.000 0.237 209 P C -0.726 176.567 177.300 -0.012 0.000 1.788 209 P CA 0.204 63.296 63.100 -0.015 0.000 1.061 209 P CB 0.058 31.741 31.700 -0.028 0.000 1.967 210 L N 2.818 124.038 121.223 -0.004 0.000 2.312 210 L HA 0.485 4.834 4.340 0.016 0.000 0.281 210 L C 0.807 177.676 176.870 -0.001 0.000 1.070 210 L CA -0.774 54.063 54.840 -0.004 0.000 0.805 210 L CB 1.634 43.692 42.059 -0.001 0.000 1.174 210 L HN 0.112 nan 8.230 nan 0.000 0.434 211 V N -0.925 118.987 119.914 -0.003 0.000 3.102 211 V HA 0.751 4.881 4.120 0.016 0.000 0.312 211 V C -0.166 175.929 176.094 0.002 0.000 1.135 211 V CA -0.692 61.608 62.300 0.000 0.000 1.022 211 V CB 1.895 33.716 31.823 -0.004 0.000 1.056 211 V HN 0.763 nan 8.190 nan 0.000 0.436 212 T N 1.229 115.787 114.554 0.007 0.000 2.837 212 T HA 0.786 5.145 4.350 0.016 0.000 0.285 212 T C -0.232 174.473 174.700 0.008 0.000 0.984 212 T CA -0.405 61.699 62.100 0.005 0.000 1.049 212 T CB 0.970 69.843 68.868 0.007 0.000 0.947 212 T HN 1.333 nan 8.240 nan 0.000 0.472 213 I N -0.514 120.058 120.570 0.004 0.000 2.797 213 I HA 0.731 4.911 4.170 0.016 0.000 0.307 213 I C -0.522 175.596 176.117 0.002 0.000 1.033 213 I CA -1.395 59.908 61.300 0.005 0.000 1.071 213 I CB 2.158 40.158 38.000 0.000 0.000 1.255 213 I HN 0.611 nan 8.210 nan 0.000 0.445 214 K N 5.055 125.458 120.400 0.004 0.000 2.358 214 K HA 0.691 5.021 4.320 0.016 0.000 0.260 214 K C -1.790 174.807 176.600 -0.005 0.000 0.956 214 K CA -0.661 55.625 56.287 -0.001 0.000 0.834 214 K CB 1.933 34.435 32.500 0.003 0.000 1.102 214 K HN 0.826 nan 8.250 nan 0.000 0.431 215 I N 2.796 123.358 120.570 -0.014 0.000 2.571 215 I HA 0.327 4.507 4.170 0.016 0.000 0.289 215 I C 0.190 176.291 176.117 -0.028 0.000 1.115 215 I CA 0.095 61.382 61.300 -0.022 0.000 1.045 215 I CB 1.786 39.767 38.000 -0.031 0.000 1.238 215 I HN 0.884 nan 8.210 nan 0.000 0.424 216 G N 4.642 113.426 108.800 -0.027 0.000 2.273 216 G HA2 -0.111 3.859 3.960 0.016 0.000 0.280 216 G HA3 -0.111 3.859 3.960 0.016 0.000 0.280 216 G C 1.013 175.900 174.900 -0.020 0.000 1.047 216 G CA 0.437 45.520 45.100 -0.029 0.000 0.869 216 G HN 2.029 nan 8.290 nan 0.000 0.502 217 G N -1.703 107.089 108.800 -0.014 0.000 2.184 217 G HA2 -0.117 3.852 3.960 0.016 0.000 0.264 217 G HA3 -0.117 3.852 3.960 0.016 0.000 0.264 217 G C 0.336 175.229 174.900 -0.011 0.000 0.975 217 G CA 1.608 46.702 45.100 -0.011 0.000 0.642 217 G HN 2.025 nan 8.290 nan 0.000 0.536 218 Q N -0.357 119.435 119.800 -0.014 0.000 2.413 218 Q HA 0.798 5.147 4.340 0.016 0.000 0.276 218 Q C -0.376 175.616 176.000 -0.012 0.000 1.099 218 Q CA -1.257 54.538 55.803 -0.013 0.000 0.814 218 Q CB 1.912 30.640 28.738 -0.016 0.000 1.379 218 Q HN 0.280 nan 8.270 nan 0.000 0.436 219 L N 1.347 122.564 121.223 -0.009 0.000 2.350 219 L HA 0.565 4.915 4.340 0.016 0.000 0.275 219 L C -0.133 176.731 176.870 -0.010 0.000 1.099 219 L CA -0.427 54.409 54.840 -0.007 0.000 0.808 219 L CB 0.918 42.975 42.059 -0.003 0.000 1.149 219 L HN 0.642 nan 8.230 nan 0.000 0.442 220 K N 1.298 121.692 120.400 -0.009 0.000 2.533 220 K HA 0.433 4.762 4.320 0.016 0.000 0.272 220 K C -1.417 175.178 176.600 -0.008 0.000 0.985 220 K CA -0.870 55.410 56.287 -0.011 0.000 0.876 220 K CB 2.677 35.167 32.500 -0.017 0.000 1.452 220 K HN 0.427 nan 8.250 nan 0.000 0.439 221 E N 0.559 120.754 120.200 -0.009 0.000 2.179 221 E HA 0.645 5.005 4.350 0.016 0.000 0.275 221 E C -1.606 174.988 176.600 -0.010 0.000 0.945 221 E CA -0.577 55.819 56.400 -0.007 0.000 0.792 221 E CB 1.629 31.325 29.700 -0.006 0.000 1.125 221 E HN 0.595 nan 8.360 nan 0.000 0.397 222 A N 3.310 126.125 122.820 -0.009 0.000 2.515 222 A HA 0.632 4.961 4.320 0.016 0.000 0.296 222 A C -1.845 175.731 177.584 -0.013 0.000 1.094 222 A CA -0.738 51.292 52.037 -0.012 0.000 0.718 222 A CB 1.249 20.241 19.000 -0.012 0.000 1.307 222 A HN 0.533 nan 8.150 nan 0.000 0.408 223 L N 1.105 122.318 121.223 -0.016 0.000 2.307 223 L HA 0.563 4.913 4.340 0.016 0.000 0.284 223 L C -0.824 176.033 176.870 -0.022 0.000 1.023 223 L CA -0.346 54.483 54.840 -0.019 0.000 0.810 223 L CB 1.071 43.117 42.059 -0.020 0.000 1.231 223 L HN 0.602 nan 8.230 nan 0.000 0.423 224 L N 4.998 126.206 121.223 -0.024 0.000 2.385 224 L HA 0.257 4.607 4.340 0.016 0.000 0.281 224 L C -0.225 176.626 176.870 -0.031 0.000 1.106 224 L CA 0.117 54.940 54.840 -0.028 0.000 0.856 224 L CB 0.212 42.252 42.059 -0.032 0.000 1.186 224 L HN 0.588 nan 8.230 nan 0.000 0.453 225 D N 2.533 122.916 120.400 -0.029 0.000 2.464 225 D HA 0.087 4.736 4.640 0.016 0.000 0.243 225 D C 1.187 177.470 176.300 -0.029 0.000 1.104 225 D CA -0.194 53.787 54.000 -0.031 0.000 0.883 225 D CB 1.529 42.312 40.800 -0.029 0.000 1.050 225 D HN 0.614 nan 8.370 nan 0.000 0.524 226 T N -0.416 114.119 114.554 -0.031 0.000 3.072 226 T HA -0.004 4.355 4.350 0.016 0.000 0.266 226 T C 1.662 176.347 174.700 -0.025 0.000 1.127 226 T CA 0.664 62.749 62.100 -0.025 0.000 1.107 226 T CB 0.170 69.024 68.868 -0.024 0.000 0.910 226 T HN 0.284 nan 8.240 nan 0.000 0.513 227 G N 0.644 109.425 108.800 -0.031 0.000 2.880 227 G HA2 0.486 4.456 3.960 0.016 0.000 0.209 227 G HA3 0.486 4.456 3.960 0.016 0.000 0.209 227 G C 0.486 175.367 174.900 -0.031 0.000 1.157 227 G CA 0.041 45.122 45.100 -0.033 0.000 0.779 227 G HN 0.808 nan 8.290 nan 0.000 0.539 228 A N 0.537 123.340 122.820 -0.028 0.000 2.260 228 A HA 0.523 4.853 4.320 0.016 0.000 0.314 228 A C 0.703 178.277 177.584 -0.016 0.000 1.257 228 A CA -0.471 51.550 52.037 -0.026 0.000 0.871 228 A CB 0.799 19.783 19.000 -0.026 0.000 1.166 228 A HN 0.048 nan 8.150 nan 0.000 0.522 229 D N 1.005 121.397 120.400 -0.013 0.000 2.117 229 D HA -0.055 4.594 4.640 0.016 0.000 0.198 229 D C 0.042 176.343 176.300 0.002 0.000 0.982 229 D CA 1.502 55.500 54.000 -0.003 0.000 0.828 229 D CB 0.231 41.032 40.800 0.002 0.000 0.967 229 D HN 0.612 nan 8.370 nan 0.000 0.464 230 D N -0.447 119.954 120.400 0.002 0.000 2.392 230 D HA 0.268 4.918 4.640 0.016 0.000 0.246 230 D C -0.287 176.015 176.300 0.004 0.000 1.013 230 D CA -0.273 53.733 54.000 0.009 0.000 0.993 230 D CB 1.414 42.225 40.800 0.017 0.000 1.219 230 D HN -0.262 nan 8.370 nan 0.000 0.538 231 T N 0.553 115.114 114.554 0.011 0.000 2.749 231 T HA 0.461 4.821 4.350 0.016 0.000 0.287 231 T C -0.215 174.492 174.700 0.012 0.000 0.970 231 T CA -0.499 61.605 62.100 0.008 0.000 0.980 231 T CB 0.838 69.713 68.868 0.011 0.000 0.924 231 T HN 0.030 nan 8.240 nan 0.000 0.456 232 V N 5.404 125.319 119.914 0.002 0.000 2.588 232 V HA 0.564 4.694 4.120 0.016 0.000 0.304 232 V C -0.355 175.734 176.094 -0.009 0.000 1.042 232 V CA -0.898 61.403 62.300 0.001 0.000 0.877 232 V CB 1.637 33.457 31.823 -0.006 0.000 0.996 232 V HN 0.725 nan 8.190 nan 0.000 0.425 233 L N 2.555 123.771 121.223 -0.012 0.000 2.319 233 L HA 0.624 4.974 4.340 0.016 0.000 0.267 233 L C 0.270 177.122 176.870 -0.030 0.000 1.011 233 L CA -0.858 53.968 54.840 -0.024 0.000 0.818 233 L CB 2.223 44.262 42.059 -0.033 0.000 1.316 233 L HN 0.594 nan 8.230 nan 0.000 0.432 234 E N 0.330 120.510 120.200 -0.033 0.000 2.409 234 E HA 0.024 4.383 4.350 0.016 0.000 0.257 234 E C -0.498 176.073 176.600 -0.048 0.000 1.150 234 E CA -0.404 55.974 56.400 -0.036 0.000 0.942 234 E CB 0.505 30.186 29.700 -0.032 0.000 0.979 234 E HN 0.338 nan 8.360 nan 0.000 0.447 235 E N 2.215 122.386 120.200 -0.049 0.000 2.765 235 E HA -0.060 4.299 4.350 0.016 0.000 0.256 235 E C -0.708 175.851 176.600 -0.067 0.000 0.935 235 E CA 0.940 57.303 56.400 -0.061 0.000 0.954 235 E CB -0.015 29.654 29.700 -0.053 0.000 0.908 235 E HN 0.462 nan 8.360 nan 0.000 0.500 236 M N 1.057 120.603 119.600 -0.091 0.000 2.895 236 M HA 0.408 4.897 4.480 0.016 0.000 0.271 236 M C -1.299 174.919 176.300 -0.137 0.000 1.174 236 M CA -0.827 54.414 55.300 -0.098 0.000 0.816 236 M CB 1.420 33.961 32.600 -0.099 0.000 1.647 236 M HN 0.102 nan 8.290 nan 0.000 0.506 237 S N 1.883 117.510 115.700 -0.121 0.000 2.452 237 S HA 0.748 5.227 4.470 0.016 0.000 0.284 237 S C -0.682 173.798 174.600 -0.201 0.000 1.171 237 S CA -0.697 57.423 58.200 -0.132 0.000 1.064 237 S CB 0.429 63.591 63.200 -0.063 0.000 0.967 237 S HN 0.477 nan 8.310 nan 0.000 0.484 238 L N 4.582 125.596 121.223 -0.349 0.000 2.354 238 L HA 0.596 4.945 4.340 0.016 0.000 0.269 238 L C -2.009 174.753 176.870 -0.180 0.000 1.005 238 L CA -2.244 52.335 54.840 -0.434 0.000 0.819 238 L CB 1.849 43.305 42.059 -1.004 0.000 1.311 238 L HN 0.405 nan 8.230 nan 0.000 0.423 239 P HA 0.383 nan 4.420 nan 0.000 0.278 239 P C 0.003 177.433 177.300 0.216 0.000 1.238 239 P CA 0.260 63.411 63.100 0.086 0.000 0.794 239 P CB 1.493 33.222 31.700 0.048 0.000 0.955 240 G N 1.888 110.809 108.800 0.203 0.000 2.660 240 G HA2 -0.144 3.826 3.960 0.016 0.000 0.215 240 G HA3 -0.144 3.826 3.960 0.016 0.000 0.215 240 G C -0.613 174.431 174.900 0.239 0.000 1.345 240 G CA -0.782 44.436 45.100 0.197 0.000 0.877 240 G HN 0.736 nan 8.290 nan 0.000 0.549 241 R N -0.335 120.241 120.500 0.127 0.000 2.546 241 R HA 0.620 4.970 4.340 0.016 0.000 0.266 241 R C 0.152 176.435 176.300 -0.029 0.000 1.086 241 R CA 0.123 56.237 56.100 0.024 0.000 1.160 241 R CB 0.999 31.253 30.300 -0.077 0.000 1.138 241 R HN 0.818 nan 8.270 nan 0.000 0.567 242 W N 0.190 121.307 121.300 -0.305 0.000 3.033 242 W HA 0.509 5.173 4.660 0.007 0.000 0.336 242 W C -1.276 175.082 176.519 -0.268 0.000 1.173 242 W CA -1.092 55.933 57.345 -0.532 0.000 1.185 242 W CB 0.808 29.724 29.460 -0.907 0.000 1.425 242 W HN 0.535 nan 8.180 nan 0.000 0.536 243 K N 1.693 122.114 120.400 0.035 0.000 2.395 243 K HA 0.661 4.990 4.320 0.016 0.000 0.247 243 K C -2.781 173.945 176.600 0.209 0.000 0.973 243 K CA -1.883 54.381 56.287 -0.038 0.000 0.828 243 K CB 2.520 34.985 32.500 -0.057 0.000 1.272 243 K HN 0.048 nan 8.250 nan 0.000 0.439 244 P HA 0.162 nan 4.420 nan 0.000 0.274 244 P C -1.357 176.023 177.300 0.133 0.000 1.231 244 P CA -0.360 62.881 63.100 0.234 0.000 0.790 244 P CB 1.038 32.842 31.700 0.173 0.000 0.951 245 K N 2.162 122.638 120.400 0.127 0.000 2.565 245 K HA 0.440 4.769 4.320 0.016 0.000 0.251 245 K C -1.084 175.578 176.600 0.103 0.000 0.956 245 K CA -0.303 56.042 56.287 0.096 0.000 0.809 245 K CB 1.185 33.736 32.500 0.085 0.000 1.267 245 K HN 0.294 nan 8.250 nan 0.000 0.438 246 M N 6.102 125.773 119.600 0.117 0.000 2.180 246 M HA 0.466 4.956 4.480 0.016 0.000 0.350 246 M C -0.316 176.128 176.300 0.240 0.000 1.125 246 M CA -0.770 54.637 55.300 0.178 0.000 1.031 246 M CB 0.827 33.520 32.600 0.156 0.000 1.623 246 M HN 0.702 nan 8.290 nan 0.000 0.451 247 I N -0.237 120.464 120.570 0.218 0.000 2.608 247 I HA 0.887 5.066 4.170 0.016 0.000 0.295 247 I C -0.049 175.982 176.117 -0.144 0.000 1.049 247 I CA -0.858 60.499 61.300 0.095 0.000 1.063 247 I CB 2.154 40.166 38.000 0.020 0.000 1.248 247 I HN 0.634 nan 8.210 nan 0.000 0.424 248 G N 2.849 111.352 108.800 -0.495 0.000 2.356 248 G HA2 0.686 4.655 3.960 0.016 0.000 0.322 248 G HA3 0.686 4.655 3.960 0.016 0.000 0.322 248 G C -0.356 174.232 174.900 -0.520 0.000 1.125 248 G CA -0.426 43.987 45.100 -1.146 0.000 0.885 248 G HN 1.059 nan 8.290 nan 0.000 0.467 249 G N 0.162 108.705 108.800 -0.427 0.000 3.257 249 G HA2 0.425 4.395 3.960 0.016 0.000 0.205 249 G HA3 0.425 4.395 3.960 0.016 0.000 0.205 249 G C 0.716 175.503 174.900 -0.189 0.000 1.234 249 G CA -0.490 44.473 45.100 -0.229 0.000 0.918 249 G HN 0.384 nan 8.290 nan 0.000 0.602 250 I N 0.992 121.491 120.570 -0.118 0.000 2.252 250 I HA -0.005 4.175 4.170 0.016 0.000 0.245 250 I C 2.564 178.640 176.117 -0.068 0.000 1.102 250 I CA 1.804 63.055 61.300 -0.082 0.000 1.385 250 I CB -0.747 37.218 38.000 -0.058 0.000 1.064 250 I HN 0.509 nan 8.210 nan 0.000 0.414 251 G N -0.439 108.321 108.800 -0.067 0.000 3.284 251 G HA2 0.456 4.426 3.960 0.016 0.000 0.236 251 G HA3 0.456 4.426 3.960 0.016 0.000 0.236 251 G C 0.718 175.600 174.900 -0.031 0.000 1.158 251 G CA 0.545 45.622 45.100 -0.039 0.000 0.774 251 G HN 0.635 nan 8.290 nan 0.000 0.545 252 G N -0.653 108.098 108.800 -0.082 0.000 2.318 252 G HA2 0.064 4.033 3.960 0.016 0.000 0.367 252 G HA3 0.064 4.033 3.960 0.016 0.000 0.367 252 G C -0.833 173.951 174.900 -0.194 0.000 1.260 252 G CA -1.126 43.948 45.100 -0.045 0.000 1.055 252 G HN 0.175 nan 8.290 nan 0.000 0.484 253 F N 0.801 120.752 119.950 0.002 0.000 2.399 253 F HA 0.783 5.318 4.527 0.013 0.000 0.328 253 F C 1.175 176.977 175.800 0.004 0.000 1.084 253 F CA -0.026 57.976 58.000 0.004 0.000 1.053 253 F CB 1.591 40.595 39.000 0.006 0.000 1.209 253 F HN 0.632 nan 8.300 nan 0.000 0.502 254 I N -0.880 119.785 120.570 0.158 0.000 2.969 254 I HA 0.580 4.760 4.170 0.016 0.000 0.307 254 I C -1.318 174.864 176.117 0.109 0.000 1.149 254 I CA -1.203 60.155 61.300 0.096 0.000 1.008 254 I CB 2.179 40.199 38.000 0.033 0.000 1.232 254 I HN 0.238 nan 8.210 nan 0.000 0.435 255 K N 3.443 123.888 120.400 0.076 0.000 2.235 255 K HA 0.668 4.998 4.320 0.016 0.000 0.266 255 K C -0.873 175.749 176.600 0.036 0.000 0.980 255 K CA -0.402 55.929 56.287 0.073 0.000 0.849 255 K CB 1.870 34.413 32.500 0.072 0.000 1.098 255 K HN 0.692 nan 8.250 nan 0.000 0.445 256 V N 0.861 120.798 119.914 0.037 0.000 3.155 256 V HA 0.666 4.796 4.120 0.016 0.000 0.313 256 V C -0.407 175.676 176.094 -0.019 0.000 1.162 256 V CA -1.267 61.028 62.300 -0.007 0.000 1.048 256 V CB 1.848 33.678 31.823 0.012 0.000 1.092 256 V HN 0.644 nan 8.190 nan 0.000 0.447 257 R N 1.017 121.455 120.500 -0.104 0.000 2.393 257 R HA 0.531 4.880 4.340 0.016 0.000 0.310 257 R C -0.762 175.539 176.300 0.002 0.000 0.968 257 R CA -0.476 55.531 56.100 -0.155 0.000 0.867 257 R CB 1.859 31.749 30.300 -0.684 0.000 1.124 257 R HN 0.873 nan 8.270 nan 0.000 0.450 258 Q N 2.929 122.752 119.800 0.038 0.000 2.290 258 Q HA 0.257 4.607 4.340 0.016 0.000 0.259 258 Q C -1.528 174.428 176.000 -0.073 0.000 0.941 258 Q CA -0.523 55.308 55.803 0.047 0.000 0.912 258 Q CB 0.899 29.676 28.738 0.065 0.000 1.244 258 Q HN 0.523 nan 8.270 nan 0.000 0.441 259 Y N 2.240 122.599 120.300 0.098 0.000 2.341 259 Y HA 0.331 4.888 4.550 0.013 0.000 0.338 259 Y C -0.358 175.581 175.900 0.065 0.000 0.965 259 Y CA -0.840 57.318 58.100 0.096 0.000 1.108 259 Y CB 1.648 40.151 38.460 0.071 0.000 1.180 259 Y HN 0.595 nan 8.280 nan 0.000 0.458 260 D N 1.711 122.216 120.400 0.174 0.000 2.326 260 D HA 0.181 4.830 4.640 0.016 0.000 0.251 260 D C -0.290 176.075 176.300 0.107 0.000 1.023 260 D CA -0.510 53.558 54.000 0.114 0.000 0.966 260 D CB 1.378 42.221 40.800 0.072 0.000 1.156 260 D HN 0.592 nan 8.370 nan 0.000 0.494 261 Q N -0.118 119.728 119.800 0.076 0.000 2.451 261 Q HA -0.167 4.183 4.340 0.016 0.000 0.305 261 Q C -0.885 175.151 176.000 0.061 0.000 1.345 261 Q CA 0.280 56.119 55.803 0.060 0.000 0.854 261 Q CB -0.616 28.153 28.738 0.052 0.000 1.162 261 Q HN 0.320 nan 8.270 nan 0.000 0.440 262 I N 1.224 121.830 120.570 0.061 0.000 2.331 262 I HA 0.183 4.362 4.170 0.016 0.000 0.292 262 I C 0.545 176.678 176.117 0.027 0.000 0.998 262 I CA -0.495 60.831 61.300 0.043 0.000 1.267 262 I CB 1.143 39.166 38.000 0.039 0.000 1.386 262 I HN 0.292 nan 8.210 nan 0.000 0.476 263 L N 8.154 129.388 121.223 0.018 0.000 2.360 263 L HA 0.436 4.786 4.340 0.016 0.000 0.276 263 L C -0.646 176.230 176.870 0.009 0.000 1.121 263 L CA 0.098 54.947 54.840 0.015 0.000 0.845 263 L CB 0.934 43.001 42.059 0.012 0.000 1.143 263 L HN 0.600 nan 8.230 nan 0.000 0.452 264 I N 4.739 125.317 120.570 0.014 0.000 2.571 264 I HA 0.305 4.484 4.170 0.016 0.000 0.289 264 I C -0.994 175.136 176.117 0.022 0.000 1.115 264 I CA -0.505 60.802 61.300 0.011 0.000 1.045 264 I CB 2.167 40.172 38.000 0.008 0.000 1.238 264 I HN 0.713 nan 8.210 nan 0.000 0.424 265 E N 7.995 128.207 120.200 0.021 0.000 2.134 265 E HA 0.494 4.854 4.350 0.016 0.000 0.278 265 E C -1.388 175.237 176.600 0.041 0.000 0.959 265 E CA -0.636 55.786 56.400 0.035 0.000 0.783 265 E CB 1.213 30.929 29.700 0.026 0.000 1.095 265 E HN 0.576 nan 8.360 nan 0.000 0.399 266 I N 4.666 125.274 120.570 0.063 0.000 2.354 266 I HA 0.176 4.355 4.170 0.016 0.000 0.286 266 I C -0.030 176.140 176.117 0.089 0.000 1.007 266 I CA -0.836 60.493 61.300 0.049 0.000 1.167 266 I CB 1.335 39.346 38.000 0.018 0.000 1.320 266 I HN 0.743 nan 8.210 nan 0.000 0.458 267 C N 5.755 125.099 119.300 0.073 0.000 4.235 267 C HA -0.182 4.288 4.460 0.016 0.000 0.301 267 C C 1.671 176.778 174.990 0.195 0.000 1.409 267 C CA 0.918 59.998 59.018 0.105 0.000 2.024 267 C CB -2.258 25.527 27.740 0.075 0.000 1.286 267 C HN 1.299 nan 8.230 nan 0.000 0.746 268 G N -1.194 107.679 108.800 0.121 0.000 2.253 268 G HA2 -0.244 3.726 3.960 0.016 0.000 0.251 268 G HA3 -0.244 3.726 3.960 0.016 0.000 0.251 268 G C -0.049 174.862 174.900 0.019 0.000 0.998 268 G CA 0.574 45.710 45.100 0.061 0.000 0.621 268 G HN 0.903 nan 8.290 nan 0.000 0.524 269 H N 1.322 120.393 119.070 0.003 0.000 2.562 269 H HA 0.365 4.931 4.556 0.016 0.000 0.314 269 H C 0.190 175.520 175.328 0.003 0.000 1.079 269 H CA -0.210 55.840 56.048 0.003 0.000 1.349 269 H CB 0.889 30.653 29.762 0.004 0.000 1.432 269 H HN 0.207 nan 8.280 nan 0.000 0.479 270 K N 1.932 122.381 120.400 0.082 0.000 2.205 270 K HA 0.556 4.886 4.320 0.016 0.000 0.279 270 K C -0.510 176.126 176.600 0.060 0.000 1.027 270 K CA -0.485 55.834 56.287 0.053 0.000 0.932 270 K CB 1.401 33.915 32.500 0.023 0.000 1.032 270 K HN 0.603 nan 8.250 nan 0.000 0.466 271 A N 3.422 126.270 122.820 0.046 0.000 2.498 271 A HA 0.715 5.045 4.320 0.016 0.000 0.298 271 A C -1.028 176.574 177.584 0.030 0.000 1.075 271 A CA -0.813 51.248 52.037 0.039 0.000 0.714 271 A CB 0.993 20.015 19.000 0.037 0.000 1.299 271 A HN 0.692 nan 8.150 nan 0.000 0.407 272 I N 1.595 122.183 120.570 0.029 0.000 2.497 272 I HA 0.620 4.800 4.170 0.016 0.000 0.284 272 I C 0.426 176.562 176.117 0.032 0.000 1.060 272 I CA -0.114 61.203 61.300 0.029 0.000 1.071 272 I CB 1.931 39.947 38.000 0.027 0.000 1.216 272 I HN 0.932 nan 8.210 nan 0.000 0.442 273 G N 3.257 112.079 108.800 0.036 0.000 2.650 273 G HA2 0.399 4.369 3.960 0.016 0.000 0.310 273 G HA3 0.399 4.369 3.960 0.016 0.000 0.310 273 G C -1.206 173.726 174.900 0.053 0.000 1.270 273 G CA -0.403 44.721 45.100 0.040 0.000 0.810 273 G HN 0.256 nan 8.290 nan 0.000 0.493 274 T N 0.333 114.919 114.554 0.055 0.000 2.851 274 T HA 0.519 4.879 4.350 0.016 0.000 0.298 274 T C -0.283 174.461 174.700 0.073 0.000 0.977 274 T CA 0.075 62.218 62.100 0.072 0.000 1.126 274 T CB 1.253 70.159 68.868 0.063 0.000 0.916 274 T HN 0.471 nan 8.240 nan 0.000 0.529 275 V N 4.858 124.836 119.914 0.106 0.000 2.656 275 V HA 0.487 4.617 4.120 0.016 0.000 0.307 275 V C -0.401 175.777 176.094 0.139 0.000 1.051 275 V CA -0.916 61.439 62.300 0.092 0.000 0.893 275 V CB 1.852 33.712 31.823 0.062 0.000 0.999 275 V HN 0.702 nan 8.190 nan 0.000 0.426 276 L N 4.641 125.920 121.223 0.094 0.000 2.317 276 L HA 0.743 5.093 4.340 0.016 0.000 0.281 276 L C -0.752 176.158 176.870 0.068 0.000 1.024 276 L CA -0.871 54.027 54.840 0.097 0.000 0.810 276 L CB 1.920 44.014 42.059 0.057 0.000 1.240 276 L HN 0.318 nan 8.230 nan 0.000 0.427 277 V N 1.665 121.624 119.914 0.076 0.000 2.495 277 V HA 0.955 5.084 4.120 0.016 0.000 0.298 277 V C 0.338 176.415 176.094 -0.029 0.000 1.031 277 V CA -0.232 62.076 62.300 0.013 0.000 0.871 277 V CB 1.404 33.233 31.823 0.011 0.000 0.988 277 V HN 1.010 nan 8.190 nan 0.000 0.432 278 G N 4.613 113.391 108.800 -0.038 0.000 2.428 278 G HA2 0.467 4.437 3.960 0.016 0.000 0.304 278 G HA3 0.467 4.437 3.960 0.016 0.000 0.304 278 G C -3.189 171.690 174.900 -0.035 0.000 1.303 278 G CA -0.583 44.490 45.100 -0.044 0.000 0.825 278 G HN 0.433 nan 8.290 nan 0.000 0.484 279 P HA 0.215 nan 4.420 nan 0.000 0.241 279 P C -0.067 177.221 177.300 -0.021 0.000 1.760 279 P CA 0.432 63.518 63.100 -0.023 0.000 1.081 279 P CB 0.149 31.838 31.700 -0.018 0.000 1.975 280 T N 2.157 116.697 114.554 -0.023 0.000 2.902 280 T HA 0.414 4.774 4.350 0.016 0.000 0.283 280 T C -1.497 173.189 174.700 -0.022 0.000 1.009 280 T CA -2.114 59.972 62.100 -0.023 0.000 1.051 280 T CB 0.955 69.809 68.868 -0.023 0.000 0.999 280 T HN -0.037 nan 8.240 nan 0.000 0.474 281 P HA 0.090 nan 4.420 nan 0.000 0.219 281 P C -0.171 177.118 177.300 -0.019 0.000 1.150 281 P CA 0.557 63.645 63.100 -0.020 0.000 0.814 281 P CB 0.054 31.741 31.700 -0.021 0.000 0.787 282 V N -5.555 114.347 119.914 -0.021 0.000 3.188 282 V HA 0.486 4.616 4.120 0.016 0.000 0.305 282 V C -1.086 174.996 176.094 -0.020 0.000 1.232 282 V CA -1.430 60.858 62.300 -0.019 0.000 1.043 282 V CB 1.708 33.520 31.823 -0.018 0.000 1.068 282 V HN -0.268 nan 8.190 nan 0.000 0.439 283 N N 1.603 120.291 118.700 -0.019 0.000 2.475 283 N HA 0.508 5.258 4.740 0.016 0.000 0.267 283 N C -0.781 174.718 175.510 -0.018 0.000 1.169 283 N CA 0.265 53.304 53.050 -0.019 0.000 0.947 283 N CB 1.031 39.507 38.487 -0.019 0.000 1.061 283 N HN 0.717 nan 8.380 nan 0.000 0.466 284 I N 3.222 123.781 120.570 -0.018 0.000 2.389 284 I HA 0.271 4.451 4.170 0.016 0.000 0.288 284 I C -0.238 175.871 176.117 -0.014 0.000 0.999 284 I CA -0.712 60.577 61.300 -0.018 0.000 1.129 284 I CB 1.524 39.512 38.000 -0.020 0.000 1.288 284 I HN 0.166 nan 8.210 nan 0.000 0.444 285 I N 5.790 126.351 120.570 -0.016 0.000 2.297 285 I HA 0.352 4.532 4.170 0.016 0.000 0.291 285 I C 0.874 176.983 176.117 -0.014 0.000 1.033 285 I CA 0.064 61.356 61.300 -0.013 0.000 1.253 285 I CB 0.545 38.535 38.000 -0.016 0.000 1.396 285 I HN 0.604 nan 8.210 nan 0.000 0.476 286 G N 5.828 114.622 108.800 -0.009 0.000 2.568 286 G HA2 0.365 4.335 3.960 0.016 0.000 0.293 286 G HA3 0.365 4.335 3.960 0.016 0.000 0.293 286 G C 0.898 175.794 174.900 -0.007 0.000 1.347 286 G CA -0.513 44.582 45.100 -0.010 0.000 1.039 286 G HN 0.559 nan 8.290 nan 0.000 0.523 287 R N 0.152 120.648 120.500 -0.006 0.000 2.152 287 R HA -0.131 4.219 4.340 0.016 0.000 0.232 287 R C 2.397 178.698 176.300 0.001 0.000 1.117 287 R CA 1.429 57.527 56.100 -0.004 0.000 0.981 287 R CB -0.179 30.120 30.300 -0.002 0.000 0.870 287 R HN 0.705 nan 8.270 nan 0.000 0.451 288 N N 1.228 119.931 118.700 0.006 0.000 2.223 288 N HA -0.190 4.559 4.740 0.016 0.000 0.185 288 N C 1.575 177.091 175.510 0.010 0.000 1.016 288 N CA 1.433 54.490 53.050 0.011 0.000 0.863 288 N CB -0.268 38.229 38.487 0.017 0.000 0.983 288 N HN 0.291 nan 8.380 nan 0.000 0.429 289 L N -0.094 121.133 121.223 0.006 0.000 2.408 289 L HA 0.201 4.551 4.340 0.016 0.000 0.215 289 L C 2.423 179.289 176.870 -0.006 0.000 1.081 289 L CA 0.039 54.882 54.840 0.005 0.000 0.840 289 L CB -0.131 41.931 42.059 0.005 0.000 1.002 289 L HN 0.017 nan 8.230 nan 0.000 0.468 290 L N 0.044 121.260 121.223 -0.012 0.000 2.093 290 L HA -0.166 4.184 4.340 0.016 0.000 0.208 290 L C 2.820 179.679 176.870 -0.019 0.000 1.085 290 L CA 1.901 56.727 54.840 -0.023 0.000 0.755 290 L CB -0.933 41.113 42.059 -0.022 0.000 0.904 290 L HN 0.425 nan 8.230 nan 0.000 0.435 291 T N -3.538 111.012 114.554 -0.007 0.000 2.867 291 T HA -0.198 4.162 4.350 0.016 0.000 0.268 291 T C 1.773 176.475 174.700 0.004 0.000 1.057 291 T CA 0.848 62.947 62.100 -0.001 0.000 1.136 291 T CB -0.233 68.637 68.868 0.004 0.000 0.874 291 T HN 0.351 nan 8.240 nan 0.000 0.466 292 Q N 0.973 120.777 119.800 0.008 0.000 2.124 292 Q HA 0.045 4.395 4.340 0.016 0.000 0.202 292 Q C 2.307 178.323 176.000 0.027 0.000 0.977 292 Q CA 1.498 57.312 55.803 0.019 0.000 0.850 292 Q CB -0.405 28.347 28.738 0.023 0.000 0.901 292 Q HN 0.849 nan 8.270 nan 0.000 0.429 293 I N -3.717 116.857 120.570 0.007 0.000 3.812 293 I HA 0.355 4.534 4.170 0.016 0.000 0.320 293 I C 0.619 176.719 176.117 -0.028 0.000 1.276 293 I CA 0.312 61.612 61.300 -0.001 0.000 1.164 293 I CB -0.183 37.752 38.000 -0.108 0.000 1.009 293 I HN 0.102 nan 8.210 nan 0.000 0.431 294 G N 1.774 110.568 108.800 -0.010 0.000 2.324 294 G HA2 -0.290 3.680 3.960 0.016 0.000 0.292 294 G HA3 -0.290 3.680 3.960 0.016 0.000 0.292 294 G C -0.041 174.842 174.900 -0.027 0.000 1.079 294 G CA 0.112 45.208 45.100 -0.007 0.000 1.026 294 G HN 0.587 nan 8.290 nan 0.000 0.506 295 C N 1.652 120.930 119.300 -0.036 0.000 2.330 295 C HA 0.918 5.388 4.460 0.016 0.000 0.344 295 C C 0.984 175.964 174.990 -0.018 0.000 1.273 295 C CA 0.579 59.573 59.018 -0.039 0.000 1.879 295 C CB 0.126 27.834 27.740 -0.053 0.000 2.376 295 C HN 1.126 nan 8.230 nan 0.000 0.534 296 T N 4.218 118.765 114.554 -0.010 0.000 2.906 296 T HA 0.623 4.983 4.350 0.016 0.000 0.295 296 T C -0.910 173.800 174.700 0.016 0.000 1.075 296 T CA -0.766 61.335 62.100 0.003 0.000 1.005 296 T CB 1.042 69.910 68.868 0.001 0.000 1.136 296 T HN 0.586 nan 8.240 nan 0.000 0.498 297 L N 2.069 123.316 121.223 0.040 0.000 2.309 297 L HA 0.572 4.922 4.340 0.016 0.000 0.282 297 L C -0.055 176.883 176.870 0.114 0.000 1.036 297 L CA -0.869 54.022 54.840 0.085 0.000 0.806 297 L CB 1.114 43.245 42.059 0.119 0.000 1.220 297 L HN 0.695 nan 8.230 nan 0.000 0.429 298 N N 3.754 122.543 118.700 0.148 0.000 2.260 298 N HA 0.663 5.413 4.740 0.016 0.000 0.293 298 N C -1.235 174.420 175.510 0.242 0.000 1.058 298 N CA -0.303 52.804 53.050 0.096 0.000 0.824 298 N CB 2.915 41.421 38.487 0.031 0.000 1.551 298 N HN 0.437 nan 8.380 nan 0.000 0.475 299 F N 0.000 119.940 119.950 -0.017 0.000 2.286 299 F HA 0.000 4.537 4.527 0.016 0.000 0.279 299 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 299 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574