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 2e3h_1_A DATA FIRST_RESID 211 DATA SEQUENCE ELKIGDRVLV GGTKAGVVRF LGETDFAKGE WCGVELDEPL GKNDGAVAGT DATA SEQUENCE RYFQCQPKYG LFAPVHKVTK IGFPSTXXXX XXXXXVRRVM 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 211 E HA 0.000 nan 4.350 nan 0.000 0.291 211 E C 0.000 176.539 176.600 -0.101 0.000 1.382 211 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 211 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 212 L N 1.582 122.745 121.223 -0.099 0.000 2.426 212 L HA 0.414 4.753 4.340 -0.002 0.000 0.271 212 L C 0.100 176.922 176.870 -0.080 0.000 1.169 212 L CA -0.038 54.748 54.840 -0.091 0.000 0.836 212 L CB 0.356 42.361 42.059 -0.090 0.000 1.112 212 L HN 0.478 nan 8.230 nan 0.000 0.465 213 K N 2.866 123.224 120.400 -0.070 0.000 2.435 213 K HA 0.527 4.846 4.320 -0.002 0.000 0.251 213 K C -0.800 175.762 176.600 -0.064 0.000 0.954 213 K CA -0.941 55.308 56.287 -0.064 0.000 0.820 213 K CB 2.497 34.968 32.500 -0.049 0.000 1.292 213 K HN 0.349 nan 8.250 nan 0.000 0.436 214 I N 1.594 122.125 120.570 -0.066 0.000 2.845 214 I HA -0.144 4.025 4.170 -0.002 0.000 0.296 214 I C 1.355 177.443 176.117 -0.047 0.000 1.216 214 I CA 1.622 62.885 61.300 -0.062 0.000 1.438 214 I CB 0.143 38.112 38.000 -0.052 0.000 1.342 214 I HN 1.059 nan 8.210 nan 0.000 0.577 215 G N 3.657 112.427 108.800 -0.050 0.000 2.217 215 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.246 215 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.246 215 G C -0.004 174.879 174.900 -0.029 0.000 0.990 215 G CA -0.321 44.758 45.100 -0.036 0.000 0.627 215 G HN 0.596 nan 8.290 nan 0.000 0.522 216 D N 0.835 121.214 120.400 -0.034 0.000 2.382 216 D HA 0.389 5.028 4.640 -0.002 0.000 0.245 216 D C 0.906 177.197 176.300 -0.016 0.000 1.120 216 D CA -0.035 53.952 54.000 -0.022 0.000 0.890 216 D CB 0.535 41.316 40.800 -0.031 0.000 1.201 216 D HN 0.205 nan 8.370 nan 0.000 0.433 217 R N 1.005 121.508 120.500 0.004 0.000 2.298 217 R HA 0.369 4.708 4.340 -0.002 0.000 0.310 217 R C -0.272 176.041 176.300 0.022 0.000 1.068 217 R CA -0.405 55.702 56.100 0.013 0.000 0.957 217 R CB 0.785 31.100 30.300 0.024 0.000 1.003 217 R HN 0.321 nan 8.270 nan 0.000 0.454 218 V N 0.817 120.740 119.914 0.015 0.000 3.159 218 V HA 0.599 4.718 4.120 -0.002 0.000 0.308 218 V C -0.731 175.377 176.094 0.023 0.000 1.190 218 V CA -1.201 61.109 62.300 0.018 0.000 1.037 218 V CB 2.313 34.133 31.823 -0.006 0.000 1.060 218 V HN 0.531 nan 8.190 nan 0.000 0.437 219 L N 1.699 122.938 121.223 0.027 0.000 2.325 219 L HA 0.715 5.054 4.340 -0.002 0.000 0.278 219 L C -0.657 176.223 176.870 0.016 0.000 1.023 219 L CA -0.982 53.873 54.840 0.025 0.000 0.811 219 L CB 2.016 44.095 42.059 0.033 0.000 1.249 219 L HN 0.556 nan 8.230 nan 0.000 0.431 220 V N 1.709 121.633 119.914 0.017 0.000 2.370 220 V HA 0.402 4.521 4.120 -0.002 0.000 0.279 220 V C 0.960 177.066 176.094 0.020 0.000 1.029 220 V CA 0.130 62.439 62.300 0.015 0.000 0.870 220 V CB 0.912 32.748 31.823 0.023 0.000 0.984 220 V HN 1.067 nan 8.190 nan 0.000 0.451 221 G N 3.881 112.691 108.800 0.017 0.000 2.203 221 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.263 221 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.263 221 G C 1.185 176.100 174.900 0.026 0.000 1.012 221 G CA 0.614 45.729 45.100 0.025 0.000 0.749 221 G HN 2.259 nan 8.290 nan 0.000 0.512 222 G N -1.923 106.892 108.800 0.025 0.000 2.196 222 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.268 222 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.268 222 G C 1.295 176.209 174.900 0.024 0.000 0.975 222 G CA 2.145 47.261 45.100 0.027 0.000 0.648 222 G HN 2.270 nan 8.290 nan 0.000 0.538 223 T N -3.823 110.744 114.554 0.022 0.000 2.958 223 T HA 0.473 4.822 4.350 -0.002 0.000 0.256 223 T C 0.569 175.280 174.700 0.019 0.000 0.983 223 T CA 0.668 62.779 62.100 0.019 0.000 0.924 223 T CB 0.706 69.585 68.868 0.017 0.000 1.136 223 T HN 0.360 nan 8.240 nan 0.000 0.506 224 K N 1.424 121.837 120.400 0.021 0.000 2.545 224 K HA 0.753 5.072 4.320 -0.002 0.000 0.252 224 K C -1.077 175.539 176.600 0.027 0.000 0.948 224 K CA -0.669 55.632 56.287 0.023 0.000 0.827 224 K CB 2.304 34.816 32.500 0.021 0.000 1.128 224 K HN 0.300 nan 8.250 nan 0.000 0.429 225 A N 2.082 124.921 122.820 0.031 0.000 2.316 225 A HA 0.864 5.183 4.320 -0.002 0.000 0.284 225 A C 0.190 177.797 177.584 0.038 0.000 1.115 225 A CA 0.095 52.151 52.037 0.032 0.000 0.812 225 A CB 0.908 19.926 19.000 0.031 0.000 1.064 225 A HN 0.835 nan 8.150 nan 0.000 0.489 226 G N -1.226 107.590 108.800 0.028 0.000 2.494 226 G HA2 0.531 4.489 3.960 -0.002 0.000 0.308 226 G HA3 0.531 4.489 3.960 -0.002 0.000 0.308 226 G C -1.571 173.329 174.900 0.001 0.000 1.263 226 G CA 0.266 45.381 45.100 0.025 0.000 0.840 226 G HN 1.613 nan 8.290 nan 0.000 0.479 227 V N -0.080 119.822 119.914 -0.020 0.000 2.680 227 V HA 0.647 4.765 4.120 -0.002 0.000 0.309 227 V C -0.288 175.750 176.094 -0.094 0.000 1.052 227 V CA -0.725 61.549 62.300 -0.044 0.000 0.908 227 V CB 1.802 33.601 31.823 -0.039 0.000 1.001 227 V HN 0.751 nan 8.190 nan 0.000 0.431 228 V N 8.449 128.308 119.914 -0.093 0.000 2.479 228 V HA 0.333 4.452 4.120 -0.002 0.000 0.281 228 V C 1.177 177.164 176.094 -0.179 0.000 1.031 228 V CA -0.060 62.163 62.300 -0.129 0.000 1.038 228 V CB 0.723 32.493 31.823 -0.089 0.000 0.981 228 V HN 0.902 nan 8.190 nan 0.000 0.478 229 R N 3.419 123.718 120.500 -0.335 0.000 2.307 229 R HA 0.302 4.640 4.340 -0.002 0.000 0.200 229 R C -0.185 176.005 176.300 -0.184 0.000 0.893 229 R CA 0.356 56.220 56.100 -0.395 0.000 1.042 229 R CB 0.549 30.287 30.300 -0.936 0.000 1.059 229 R HN 0.610 nan 8.270 nan 0.000 0.530 230 F N 0.078 119.855 119.950 -0.288 0.000 2.650 230 F HA 0.494 5.021 4.527 0.001 0.000 0.310 230 F C -1.990 173.834 175.800 0.039 0.000 1.112 230 F CA -0.943 57.045 58.000 -0.020 0.000 0.986 230 F CB 1.444 40.567 39.000 0.204 0.000 1.285 230 F HN -0.245 nan 8.300 nan 0.000 0.440 231 L N 5.960 126.699 121.223 -0.807 0.000 2.491 231 L HA 0.840 5.178 4.340 -0.002 0.000 0.267 231 L C -0.370 175.986 176.870 -0.856 0.000 0.971 231 L CA -0.306 54.162 54.840 -0.621 0.000 0.857 231 L CB 1.671 43.559 42.059 -0.286 0.000 1.226 231 L HN 1.006 nan 8.230 nan 0.000 0.408 232 G N 2.132 110.486 108.800 -0.744 0.000 2.321 232 G HA2 0.195 4.154 3.960 -0.002 0.000 0.296 232 G HA3 0.195 4.154 3.960 -0.002 0.000 0.296 232 G C -1.673 173.252 174.900 0.042 0.000 1.287 232 G CA -0.781 44.101 45.100 -0.364 0.000 0.846 232 G HN 0.373 nan 8.290 nan 0.000 0.508 233 E N -0.167 120.100 120.200 0.112 0.000 2.390 233 E HA 0.494 4.843 4.350 -0.002 0.000 0.261 233 E C 0.313 176.983 176.600 0.116 0.000 1.076 233 E CA 0.275 56.742 56.400 0.113 0.000 0.905 233 E CB 1.183 30.924 29.700 0.069 0.000 0.984 233 E HN 0.677 nan 8.360 nan 0.000 0.427 234 T N -1.862 112.577 114.554 -0.191 0.000 2.864 234 T HA 0.244 4.592 4.350 -0.002 0.000 0.289 234 T C 0.005 174.485 174.700 -0.367 0.000 1.082 234 T CA -0.880 60.932 62.100 -0.480 0.000 1.009 234 T CB 1.328 69.202 68.868 -1.655 0.000 1.234 234 T HN 0.161 nan 8.240 nan 0.000 0.526 235 D N -0.255 120.021 120.400 -0.207 0.000 2.339 235 D HA 0.168 4.807 4.640 -0.002 0.000 0.217 235 D C 1.054 177.275 176.300 -0.131 0.000 1.050 235 D CA 0.390 54.331 54.000 -0.098 0.000 0.856 235 D CB -0.049 40.770 40.800 0.032 0.000 0.922 235 D HN 0.631 nan 8.370 nan 0.000 0.518 236 F N -0.631 119.180 119.950 -0.232 0.000 2.704 236 F HA 0.641 5.166 4.527 -0.002 0.000 0.304 236 F C 0.371 175.986 175.800 -0.309 0.000 1.094 236 F CA -0.787 57.044 58.000 -0.282 0.000 1.275 236 F CB 0.249 39.024 39.000 -0.375 0.000 1.073 236 F HN -0.129 nan 8.300 nan 0.000 0.586 237 A N 0.961 123.456 122.820 -0.543 0.000 2.586 237 A HA 0.535 4.854 4.320 -0.002 0.000 0.290 237 A C -0.983 176.522 177.584 -0.133 0.000 1.086 237 A CA -1.105 50.780 52.037 -0.252 0.000 0.665 237 A CB 0.914 19.732 19.000 -0.304 0.000 1.279 237 A HN 0.265 nan 8.150 nan 0.000 0.423 238 K N 0.543 121.009 120.400 0.110 0.000 2.126 238 K HA 0.616 4.934 4.320 -0.002 0.000 0.257 238 K C 0.564 177.315 176.600 0.253 0.000 1.007 238 K CA 0.441 56.807 56.287 0.132 0.000 0.928 238 K CB 0.791 33.362 32.500 0.117 0.000 1.013 238 K HN 2.522 nan 8.250 nan 0.000 0.473 239 G N 0.959 109.849 108.800 0.150 0.000 2.645 239 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.239 239 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.239 239 G C -1.139 173.868 174.900 0.178 0.000 1.331 239 G CA -0.407 44.768 45.100 0.124 0.000 0.890 239 G HN 0.731 nan 8.290 nan 0.000 0.572 240 E N -0.439 119.801 120.200 0.068 0.000 2.197 240 E HA 0.457 4.805 4.350 -0.002 0.000 0.281 240 E C -0.890 175.703 176.600 -0.012 0.000 0.995 240 E CA -0.199 56.237 56.400 0.061 0.000 0.808 240 E CB 1.147 30.829 29.700 -0.029 0.000 1.093 240 E HN 0.366 nan 8.360 nan 0.000 0.394 241 W N 1.670 122.978 121.300 0.013 0.000 2.689 241 W HA 0.303 4.961 4.660 -0.003 0.000 0.340 241 W C -0.535 176.108 176.519 0.206 0.000 1.060 241 W CA -0.500 56.924 57.345 0.133 0.000 1.218 241 W CB 1.208 30.786 29.460 0.197 0.000 1.410 241 W HN 0.386 nan 8.180 nan 0.000 0.528 242 C N 2.552 122.077 119.300 0.374 0.000 2.273 242 C HA 0.710 5.169 4.460 -0.002 0.000 0.328 242 C C 0.871 176.106 174.990 0.408 0.000 1.275 242 C CA -0.568 58.612 59.018 0.269 0.000 1.704 242 C CB -0.433 27.351 27.740 0.074 0.000 2.326 242 C HN 0.767 nan 8.230 nan 0.000 0.517 243 G N 3.280 112.328 108.800 0.413 0.000 2.319 243 G HA2 0.549 4.507 3.960 -0.002 0.000 0.308 243 G HA3 0.549 4.507 3.960 -0.002 0.000 0.308 243 G C -0.700 173.999 174.900 -0.336 0.000 1.117 243 G CA -0.021 45.058 45.100 -0.036 0.000 0.903 243 G HN 0.630 nan 8.290 nan 0.000 0.436 244 V N 2.390 122.158 119.914 -0.244 0.000 2.555 244 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 244 V C 0.009 176.065 176.094 -0.064 0.000 1.038 244 V CA -0.886 61.313 62.300 -0.169 0.000 0.887 244 V CB 1.899 33.690 31.823 -0.053 0.000 0.991 244 V HN 0.847 nan 8.190 nan 0.000 0.434 245 E N 4.508 124.668 120.200 -0.066 0.000 2.115 245 E HA 0.470 4.819 4.350 -0.002 0.000 0.282 245 E C -0.940 175.719 176.600 0.097 0.000 0.987 245 E CA -0.520 55.942 56.400 0.104 0.000 0.797 245 E CB 0.965 30.724 29.700 0.098 0.000 1.086 245 E HN 0.587 nan 8.360 nan 0.000 0.397 246 L N 3.857 125.181 121.223 0.169 0.000 2.453 246 L HA 0.090 4.429 4.340 -0.002 0.000 0.261 246 L C 1.036 178.047 176.870 0.234 0.000 1.179 246 L CA -0.612 54.325 54.840 0.162 0.000 0.813 246 L CB 0.530 42.671 42.059 0.135 0.000 1.110 246 L HN 0.640 nan 8.230 nan 0.000 0.466 247 D N -0.219 120.278 120.400 0.161 0.000 2.144 247 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 247 D C 0.382 176.853 176.300 0.284 0.000 0.978 247 D CA 1.291 55.387 54.000 0.161 0.000 0.833 247 D CB 0.272 41.127 40.800 0.092 0.000 0.961 247 D HN 0.384 nan 8.370 nan 0.000 0.470 248 E N -0.180 120.154 120.200 0.223 0.000 2.263 248 E HA 0.268 4.616 4.350 -0.002 0.000 0.264 248 E C -2.315 174.177 176.600 -0.180 0.000 0.923 248 E CA -2.204 54.267 56.400 0.119 0.000 0.802 248 E CB 1.655 31.376 29.700 0.035 0.000 1.228 248 E HN -0.082 nan 8.360 nan 0.000 0.417 249 P HA 0.170 nan 4.420 nan 0.000 0.226 249 P C 0.141 177.222 177.300 -0.365 0.000 1.783 249 P CA 0.255 62.845 63.100 -0.850 0.000 0.980 249 P CB -0.343 30.919 31.700 -0.729 0.000 1.967 250 L N -0.610 120.473 121.223 -0.232 0.000 2.769 250 L HA 0.352 4.690 4.340 -0.002 0.000 0.240 250 L C 1.388 178.212 176.870 -0.077 0.000 1.163 250 L CA -0.252 54.520 54.840 -0.112 0.000 0.962 250 L CB 0.352 42.376 42.059 -0.059 0.000 1.258 250 L HN 0.153 nan 8.230 nan 0.000 0.513 251 G N -0.430 108.310 108.800 -0.099 0.000 2.671 251 G HA2 0.370 4.328 3.960 -0.002 0.000 0.275 251 G HA3 0.370 4.328 3.960 -0.002 0.000 0.275 251 G C 0.459 175.337 174.900 -0.037 0.000 1.368 251 G CA -0.236 44.841 45.100 -0.038 0.000 1.044 251 G HN -0.063 nan 8.290 nan 0.000 0.543 252 K N -0.700 119.695 120.400 -0.009 0.000 2.517 252 K HA 0.164 4.483 4.320 -0.002 0.000 0.210 252 K C -0.088 176.510 176.600 -0.004 0.000 1.166 252 K CA -0.053 56.228 56.287 -0.010 0.000 1.030 252 K CB 0.690 33.189 32.500 -0.002 0.000 0.974 252 K HN 0.715 nan 8.250 nan 0.000 0.585 253 N N -0.514 118.190 118.700 0.007 0.000 3.039 253 N HA 0.114 4.853 4.740 -0.002 0.000 0.257 253 N C -0.883 174.615 175.510 -0.020 0.000 1.497 253 N CA -0.651 52.400 53.050 0.002 0.000 0.861 253 N CB 0.542 39.061 38.487 0.053 0.000 1.479 253 N HN -0.200 nan 8.380 nan 0.000 0.547 254 D N -2.370 117.991 120.400 -0.066 0.000 2.538 254 D HA 0.285 4.923 4.640 -0.002 0.000 0.231 254 D C 0.840 176.938 176.300 -0.337 0.000 1.229 254 D CA 0.119 54.055 54.000 -0.106 0.000 0.828 254 D CB -0.398 40.370 40.800 -0.053 0.000 1.035 254 D HN 1.084 nan 8.370 nan 0.000 0.495 255 G N -0.813 107.668 108.800 -0.533 0.000 2.184 255 G HA2 0.040 3.999 3.960 -0.002 0.000 0.206 255 G HA3 0.040 3.999 3.960 -0.002 0.000 0.206 255 G C 0.278 175.027 174.900 -0.251 0.000 0.995 255 G CA -0.075 44.341 45.100 -1.140 0.000 0.651 255 G HN 0.858 nan 8.290 nan 0.000 0.511 256 A N -0.584 122.194 122.820 -0.070 0.000 2.380 256 A HA 0.935 5.253 4.320 -0.002 0.000 0.315 256 A C -0.620 176.988 177.584 0.040 0.000 1.101 256 A CA -0.339 51.688 52.037 -0.017 0.000 0.771 256 A CB 2.446 21.379 19.000 -0.110 0.000 1.287 256 A HN 1.245 nan 8.150 nan 0.000 0.436 257 V N 0.773 120.700 119.914 0.022 0.000 2.686 257 V HA 0.601 4.719 4.120 -0.002 0.000 0.306 257 V C 0.655 176.728 176.094 -0.035 0.000 1.065 257 V CA 0.277 62.545 62.300 -0.053 0.000 0.894 257 V CB 1.144 32.827 31.823 -0.233 0.000 1.004 257 V HN 2.419 nan 8.190 nan 0.000 0.424 258 A N 3.572 126.356 122.820 -0.059 0.000 2.745 258 A HA 0.052 4.371 4.320 -0.002 0.000 0.296 258 A C 1.698 179.250 177.584 -0.053 0.000 1.500 258 A CA 1.423 53.432 52.037 -0.047 0.000 0.766 258 A CB -1.545 17.438 19.000 -0.028 0.000 1.030 258 A HN 2.802 nan 8.150 nan 0.000 0.489 259 G N -2.657 106.100 108.800 -0.071 0.000 2.168 259 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.257 259 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.257 259 G C 0.278 175.100 174.900 -0.130 0.000 0.997 259 G CA 1.080 46.127 45.100 -0.087 0.000 0.708 259 G HN 1.925 nan 8.290 nan 0.000 0.520 260 T N -0.102 114.339 114.554 -0.187 0.000 2.792 260 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 260 T C 0.185 174.542 174.700 -0.571 0.000 0.990 260 T CA -0.590 61.283 62.100 -0.378 0.000 0.960 260 T CB 1.895 70.487 68.868 -0.459 0.000 0.939 260 T HN 0.498 nan 8.240 nan 0.000 0.439 261 R N 2.226 122.414 120.500 -0.520 0.000 2.265 261 R HA 0.384 4.723 4.340 -0.002 0.000 0.319 261 R C -0.331 175.614 176.300 -0.591 0.000 1.006 261 R CA -0.333 55.503 56.100 -0.440 0.000 0.880 261 R CB 0.450 30.621 30.300 -0.215 0.000 1.077 261 R HN 0.736 nan 8.270 nan 0.000 0.454 262 Y N 4.112 124.332 120.300 -0.133 0.000 2.500 262 Y HA 0.203 4.751 4.550 -0.003 0.000 0.284 262 Y C 0.158 176.129 175.900 0.119 0.000 1.118 262 Y CA 0.098 58.069 58.100 -0.214 0.000 1.241 262 Y CB 0.462 38.545 38.460 -0.628 0.000 1.171 262 Y HN 0.546 nan 8.280 nan 0.000 0.540 263 F N -1.816 118.213 119.950 0.133 0.000 2.831 263 F HA 0.655 5.182 4.527 -0.001 0.000 0.318 263 F C -1.447 174.404 175.800 0.085 0.000 1.174 263 F CA -1.692 56.383 58.000 0.125 0.000 0.918 263 F CB 1.456 40.555 39.000 0.164 0.000 1.364 263 F HN -0.381 nan 8.300 nan 0.000 0.475 264 Q N 1.641 121.547 119.800 0.178 0.000 2.330 264 Q HA 0.689 5.028 4.340 -0.002 0.000 0.269 264 Q C -1.008 175.081 176.000 0.147 0.000 1.022 264 Q CA -0.375 55.441 55.803 0.022 0.000 0.796 264 Q CB 1.806 30.567 28.738 0.039 0.000 1.271 264 Q HN 1.103 nan 8.270 nan 0.000 0.450 265 C N 0.720 120.048 119.300 0.047 0.000 3.336 265 C HA 0.620 5.079 4.460 -0.002 0.000 0.352 265 C C -0.452 174.569 174.990 0.052 0.000 1.567 265 C CA -0.990 58.096 59.018 0.113 0.000 1.328 265 C CB 1.198 29.094 27.740 0.259 0.000 1.922 265 C HN 0.806 nan 8.230 nan 0.000 0.439 266 Q N 2.078 121.904 119.800 0.043 0.000 2.364 266 Q HA 0.278 4.616 4.340 -0.002 0.000 0.267 266 Q C -2.158 173.973 176.000 0.218 0.000 0.999 266 Q CA -0.660 55.193 55.803 0.082 0.000 0.886 266 Q CB 0.603 29.313 28.738 -0.046 0.000 1.243 266 Q HN 0.517 nan 8.270 nan 0.000 0.415 267 P HA -0.092 nan 4.420 nan 0.000 0.266 267 P C -0.468 176.917 177.300 0.142 0.000 1.195 267 P CA 0.500 63.668 63.100 0.114 0.000 0.768 267 P CB 0.487 32.225 31.700 0.062 0.000 0.838 268 K N 0.113 120.534 120.400 0.035 0.000 3.553 268 K HA -0.223 4.095 4.320 -0.002 0.000 0.303 268 K C 0.418 176.904 176.600 -0.190 0.000 1.327 268 K CA 1.213 57.442 56.287 -0.097 0.000 0.983 268 K CB -1.916 30.471 32.500 -0.189 0.000 1.275 268 K HN 0.446 nan 8.250 nan 0.000 0.453 269 Y N 0.096 120.407 120.300 0.018 0.000 2.444 269 Y HA 0.238 4.787 4.550 -0.002 0.000 0.249 269 Y C 1.591 177.524 175.900 0.055 0.000 1.134 269 Y CA 0.277 58.398 58.100 0.035 0.000 1.261 269 Y CB 1.272 39.759 38.460 0.045 0.000 1.143 269 Y HN 0.157 nan 8.280 nan 0.000 0.523 270 G N 0.865 109.762 108.800 0.161 0.000 2.367 270 G HA2 0.596 4.555 3.960 -0.002 0.000 0.314 270 G HA3 0.596 4.555 3.960 -0.002 0.000 0.314 270 G C -1.138 173.785 174.900 0.037 0.000 1.130 270 G CA -0.291 44.886 45.100 0.129 0.000 0.864 270 G HN 0.062 nan 8.290 nan 0.000 0.486 271 L N 0.546 121.762 121.223 -0.011 0.000 2.434 271 L HA 0.523 4.861 4.340 -0.002 0.000 0.260 271 L C -1.231 175.559 176.870 -0.133 0.000 0.983 271 L CA -0.759 54.076 54.840 -0.007 0.000 0.820 271 L CB 2.584 44.669 42.059 0.045 0.000 1.361 271 L HN 0.435 nan 8.230 nan 0.000 0.410 272 F N 1.350 121.431 119.950 0.219 0.000 2.480 272 F HA 0.816 5.341 4.527 -0.003 0.000 0.329 272 F C 0.347 176.421 175.800 0.457 0.000 1.091 272 F CA -0.468 57.758 58.000 0.378 0.000 0.972 272 F CB 2.129 41.361 39.000 0.387 0.000 1.150 272 F HN 0.423 nan 8.300 nan 0.000 0.467 273 A N 2.987 126.180 122.820 0.622 0.000 2.572 273 A HA 0.823 5.141 4.320 -0.002 0.000 0.295 273 A C -3.030 174.394 177.584 -0.265 0.000 1.072 273 A CA -1.873 50.298 52.037 0.223 0.000 0.691 273 A CB 1.679 20.711 19.000 0.053 0.000 1.291 273 A HN 0.352 nan 8.150 nan 0.000 0.404 274 P HA 0.207 nan 4.420 nan 0.000 0.272 274 P C 1.402 178.302 177.300 -0.668 0.000 1.223 274 P CA 0.210 62.624 63.100 -1.143 0.000 0.784 274 P CB 0.539 31.419 31.700 -1.368 0.000 0.923 275 V N 0.518 120.153 119.914 -0.466 0.000 2.568 275 V HA -0.273 3.846 4.120 -0.002 0.000 0.253 275 V C 2.032 178.004 176.094 -0.203 0.000 1.072 275 V CA 2.060 64.208 62.300 -0.252 0.000 1.084 275 V CB -2.003 29.725 31.823 -0.158 0.000 0.676 275 V HN 0.707 nan 8.190 nan 0.000 0.469 276 H N -0.204 118.776 119.070 -0.150 0.000 2.561 276 H HA 0.053 4.608 4.556 -0.003 0.000 0.278 276 H C 1.270 176.548 175.328 -0.083 0.000 1.014 276 H CA 1.057 57.041 56.048 -0.107 0.000 1.211 276 H CB -0.135 29.566 29.762 -0.101 0.000 1.365 276 H HN 0.387 nan 8.280 nan 0.000 0.594 277 K N 1.295 121.560 120.400 -0.226 0.000 2.373 277 K HA 0.255 4.573 4.320 -0.002 0.000 0.202 277 K C -0.321 176.239 176.600 -0.066 0.000 1.025 277 K CA -0.123 56.105 56.287 -0.098 0.000 1.115 277 K CB 1.398 33.813 32.500 -0.141 0.000 0.858 277 K HN 0.099 nan 8.250 nan 0.000 0.525 278 V N 1.852 121.719 119.914 -0.079 0.000 2.487 278 V HA 0.352 4.470 4.120 -0.002 0.000 0.298 278 V C -0.234 175.835 176.094 -0.042 0.000 1.028 278 V CA -0.800 61.469 62.300 -0.052 0.000 0.860 278 V CB 1.775 33.560 31.823 -0.064 0.000 0.991 278 V HN 0.238 nan 8.190 nan 0.000 0.427 279 T N 1.348 115.891 114.554 -0.017 0.000 2.893 279 T HA 0.575 4.924 4.350 -0.002 0.000 0.293 279 T C -0.652 174.058 174.700 0.017 0.000 1.027 279 T CA -1.047 61.047 62.100 -0.011 0.000 0.988 279 T CB 1.728 70.612 68.868 0.025 0.000 1.043 279 T HN 0.452 nan 8.240 nan 0.000 0.461 280 K N 1.935 122.333 120.400 -0.004 0.000 2.401 280 K HA 0.265 4.584 4.320 -0.002 0.000 0.278 280 K C 0.246 176.991 176.600 0.241 0.000 1.018 280 K CA -0.335 55.998 56.287 0.077 0.000 0.981 280 K CB 0.477 32.965 32.500 -0.020 0.000 0.933 280 K HN 0.542 nan 8.250 nan 0.000 0.477 281 I N 1.988 122.658 120.570 0.167 0.000 2.752 281 I HA -0.147 4.021 4.170 -0.002 0.000 0.289 281 I C 1.389 177.596 176.117 0.151 0.000 1.197 281 I CA 1.226 62.605 61.300 0.132 0.000 1.432 281 I CB 0.263 38.304 38.000 0.068 0.000 1.359 281 I HN 1.055 nan 8.210 nan 0.000 0.571 282 G N 5.105 113.933 108.800 0.047 0.000 2.218 282 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 282 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 282 G C -0.106 174.583 174.900 -0.352 0.000 0.994 282 G CA -0.651 44.347 45.100 -0.170 0.000 0.637 282 G HN 0.446 nan 8.290 nan 0.000 0.505 283 F N 2.260 122.207 119.950 -0.004 0.000 2.556 283 F HA 0.644 5.169 4.527 -0.002 0.000 0.327 283 F C -1.837 173.962 175.800 -0.003 0.000 1.059 283 F CA -2.410 55.587 58.000 -0.004 0.000 0.953 283 F CB 1.954 40.951 39.000 -0.006 0.000 1.227 283 F HN -0.182 nan 8.300 nan 0.000 0.478 284 P HA 0.055 nan 4.420 nan 0.000 0.271 284 P C 0.078 177.435 177.300 0.096 0.000 1.216 284 P CA -0.062 63.097 63.100 0.099 0.000 0.771 284 P CB 1.379 33.123 31.700 0.074 0.000 0.864 285 S N 1.375 117.114 115.700 0.066 0.000 2.470 285 S HA 0.045 4.513 4.470 -0.002 0.000 0.225 285 S C 0.844 175.468 174.600 0.040 0.000 1.006 285 S CA 0.669 58.900 58.200 0.051 0.000 0.934 285 S CB -0.702 62.523 63.200 0.042 0.000 0.778 285 S HN 0.675 nan 8.310 nan 0.000 0.517 297 R N 3.148 123.655 120.500 0.011 0.000 2.522 297 R HA 0.474 4.812 4.340 -0.002 0.000 0.284 297 R C -0.048 176.259 176.300 0.013 0.000 1.032 297 R CA 0.114 56.220 56.100 0.011 0.000 1.049 297 R CB 0.578 30.884 30.300 0.009 0.000 0.956 297 R HN 0.550 nan 8.270 nan 0.000 0.422 298 R N 1.455 121.963 120.500 0.013 0.000 2.803 298 R HA 0.218 4.557 4.340 -0.002 0.000 0.276 298 R C 0.981 177.289 176.300 0.014 0.000 0.978 298 R CA -0.801 55.309 56.100 0.016 0.000 0.939 298 R CB 1.484 31.795 30.300 0.019 0.000 1.179 298 R HN 0.293 nan 8.270 nan 0.000 0.472 299 V N 1.425 121.349 119.914 0.016 0.000 2.261 299 V HA -0.173 3.945 4.120 -0.002 0.000 0.246 299 V C 1.000 177.102 176.094 0.013 0.000 1.047 299 V CA 1.992 64.301 62.300 0.014 0.000 1.015 299 V CB -0.482 31.351 31.823 0.017 0.000 0.642 299 V HN 0.785 nan 8.190 nan 0.000 0.446 300 M N 0.000 119.611 119.600 0.019 0.000 2.572 300 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 300 M CA 0.000 55.312 55.300 0.020 0.000 0.988 300 M CB 0.000 32.611 32.600 0.018 0.000 1.302 300 M HN 0.000 nan 8.290 nan 0.000 0.411