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 3bzz_1_B DATA FIRST_RESID 263 DATA SEQUENCE PTHIAICLYY KLGETPLPLV IETGKDAKAL QIIKLAELYD IPVIEDIPLA DATA SEQUENCE TSLYKNIHKG QYITEDFFEP VAQLIRIAID L 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.198 177.300 -0.170 0.000 1.155 263 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 263 P CB 0.000 31.573 31.700 -0.211 0.000 0.726 264 T N -1.363 113.065 114.554 -0.210 0.000 2.746 264 T HA -0.045 4.404 4.350 0.164 0.000 0.267 264 T C 0.374 174.762 174.700 -0.520 0.000 1.039 264 T CA 1.389 63.270 62.100 -0.364 0.000 1.142 264 T CB -0.396 68.199 68.868 -0.453 0.000 0.866 264 T HN 0.354 nan 8.240 nan 0.000 0.444 265 H N -0.608 118.403 119.070 -0.098 0.000 2.538 265 H HA 0.623 5.277 4.556 0.163 0.000 0.353 265 H C -0.590 174.632 175.328 -0.177 0.000 1.109 265 H CA -0.900 55.085 56.048 -0.105 0.000 1.192 265 H CB 1.439 31.155 29.762 -0.077 0.000 1.555 265 H HN 0.161 nan 8.280 nan 0.000 0.518 266 I N 1.345 121.893 120.570 -0.037 0.000 2.619 266 I HA 0.546 4.815 4.170 0.164 0.000 0.292 266 I C -0.630 175.466 176.117 -0.034 0.000 1.100 266 I CA -0.853 60.357 61.300 -0.150 0.000 1.043 266 I CB 2.267 40.147 38.000 -0.200 0.000 1.239 266 I HN 0.581 nan 8.210 nan 0.000 0.420 267 A N 6.995 129.808 122.820 -0.011 0.000 2.398 267 A HA 0.838 5.256 4.320 0.164 0.000 0.301 267 A C -1.235 176.390 177.584 0.068 0.000 1.041 267 A CA -0.420 51.635 52.037 0.028 0.000 0.711 267 A CB 1.335 20.346 19.000 0.018 0.000 1.240 267 A HN 0.476 nan 8.150 nan 0.000 0.420 268 I N 1.443 122.055 120.570 0.070 0.000 2.436 268 I HA 0.316 4.584 4.170 0.164 0.000 0.289 268 I C -0.587 175.568 176.117 0.063 0.000 1.010 268 I CA -0.559 60.788 61.300 0.078 0.000 1.098 268 I CB 1.013 39.055 38.000 0.070 0.000 1.266 268 I HN 0.593 nan 8.210 nan 0.000 0.434 269 C N 7.332 126.670 119.300 0.064 0.000 2.255 269 C HA 0.591 5.149 4.460 0.164 0.000 0.326 269 C C 0.468 175.509 174.990 0.085 0.000 1.258 269 C CA -0.626 58.434 59.018 0.071 0.000 1.676 269 C CB -0.017 27.760 27.740 0.063 0.000 2.314 269 C HN 0.525 nan 8.230 nan 0.000 0.509 270 L N 3.486 124.772 121.223 0.104 0.000 2.317 270 L HA 0.516 4.955 4.340 0.164 0.000 0.281 270 L C -0.569 176.428 176.870 0.212 0.000 1.024 270 L CA -0.529 54.392 54.840 0.134 0.000 0.810 270 L CB 1.060 43.179 42.059 0.101 0.000 1.240 270 L HN 0.660 nan 8.230 nan 0.000 0.427 271 Y N 3.393 123.744 120.300 0.086 0.000 2.361 271 Y HA 0.492 5.141 4.550 0.166 0.000 0.337 271 Y C -1.592 174.414 175.900 0.175 0.000 0.965 271 Y CA -0.814 57.345 58.100 0.098 0.000 1.091 271 Y CB 1.517 40.004 38.460 0.046 0.000 1.182 271 Y HN 0.511 nan 8.280 nan 0.000 0.450 272 Y N 6.003 125.989 120.300 -0.524 0.000 2.396 272 Y HA 0.546 5.183 4.550 0.144 0.000 0.332 272 Y C -1.853 173.695 175.900 -0.587 0.000 1.034 272 Y CA -0.984 56.848 58.100 -0.447 0.000 1.057 272 Y CB 1.433 39.785 38.460 -0.180 0.000 1.220 272 Y HN 0.616 nan 8.280 nan 0.000 0.440 273 K N 6.282 126.056 120.400 -1.044 0.000 2.613 273 K HA 0.390 4.808 4.320 0.164 0.000 0.248 273 K C -2.037 174.136 176.600 -0.711 0.000 0.959 273 K CA -0.661 55.211 56.287 -0.691 0.000 0.855 273 K CB 1.121 33.352 32.500 -0.449 0.000 1.143 273 K HN 0.725 nan 8.250 nan 0.000 0.437 274 L N 4.182 125.066 121.223 -0.564 0.000 2.601 274 L HA 0.245 4.684 4.340 0.164 0.000 0.277 274 L C 1.209 177.940 176.870 -0.232 0.000 1.219 274 L CA 2.528 57.146 54.840 -0.369 0.000 0.915 274 L CB 0.203 42.198 42.059 -0.106 0.000 1.160 274 L HN 0.964 nan 8.230 nan 0.000 0.494 275 G N 2.440 111.123 108.800 -0.195 0.000 2.268 275 G HA2 -0.314 3.744 3.960 0.164 0.000 0.240 275 G HA3 -0.314 3.744 3.960 0.164 0.000 0.240 275 G C 0.875 175.712 174.900 -0.106 0.000 1.010 275 G CA 0.528 45.557 45.100 -0.117 0.000 0.618 275 G HN 0.710 nan 8.290 nan 0.000 0.516 276 E N 0.394 120.508 120.200 -0.143 0.000 2.207 276 E HA 0.147 4.595 4.350 0.164 0.000 0.197 276 E C 1.033 177.606 176.600 -0.045 0.000 0.914 276 E CA 1.063 57.423 56.400 -0.067 0.000 0.914 276 E CB 0.353 30.032 29.700 -0.035 0.000 0.893 276 E HN 0.573 nan 8.360 nan 0.000 0.479 277 T N 0.699 115.165 114.554 -0.146 0.000 2.781 277 T HA 0.317 4.765 4.350 0.164 0.000 0.305 277 T C -1.902 172.710 174.700 -0.147 0.000 1.001 277 T CA -1.906 60.176 62.100 -0.029 0.000 0.950 277 T CB 1.433 70.279 68.868 -0.038 0.000 0.955 277 T HN -0.045 nan 8.240 nan 0.000 0.471 278 P HA 0.052 nan 4.420 nan 0.000 0.218 278 P C 0.089 177.281 177.300 -0.179 0.000 1.149 278 P CA 0.626 63.600 63.100 -0.209 0.000 0.817 278 P CB 0.261 31.793 31.700 -0.281 0.000 0.785 279 L N -1.663 119.435 121.223 -0.209 0.000 2.350 279 L HA 0.505 4.943 4.340 0.164 0.000 0.260 279 L C -2.682 174.353 176.870 0.275 0.000 1.015 279 L CA -3.115 51.693 54.840 -0.053 0.000 0.821 279 L CB 1.970 43.928 42.059 -0.168 0.000 1.370 279 L HN -0.424 nan 8.230 nan 0.000 0.416 280 P HA 0.040 nan 4.420 nan 0.000 0.265 280 P C -1.100 176.408 177.300 0.347 0.000 1.187 280 P CA -0.019 63.275 63.100 0.324 0.000 0.766 280 P CB 0.482 32.291 31.700 0.183 0.000 0.820 281 L N 4.908 126.293 121.223 0.270 0.000 2.322 281 L HA 0.361 4.800 4.340 0.164 0.000 0.281 281 L C -0.900 176.026 176.870 0.092 0.000 1.014 281 L CA -0.592 54.321 54.840 0.121 0.000 0.815 281 L CB 1.793 43.887 42.059 0.058 0.000 1.247 281 L HN 0.026 nan 8.230 nan 0.000 0.421 282 V N 6.924 126.852 119.914 0.022 0.000 2.405 282 V HA 0.116 4.334 4.120 0.164 0.000 0.264 282 V C 1.258 177.352 176.094 0.000 0.000 1.048 282 V CA 0.285 62.597 62.300 0.021 0.000 0.966 282 V CB 0.682 32.503 31.823 -0.004 0.000 1.015 282 V HN 0.834 nan 8.190 nan 0.000 0.477 283 I N 1.226 121.808 120.570 0.020 0.000 3.941 283 I HA 0.537 4.805 4.170 0.164 0.000 0.321 283 I C 0.526 176.635 176.117 -0.013 0.000 1.284 283 I CA 0.373 61.663 61.300 -0.018 0.000 1.226 283 I CB 0.588 38.557 38.000 -0.050 0.000 1.045 283 I HN 0.580 nan 8.210 nan 0.000 0.420 284 E N 1.259 121.467 120.200 0.013 0.000 2.378 284 E HA 0.478 4.926 4.350 0.164 0.000 0.283 284 E C -0.952 175.675 176.600 0.045 0.000 0.979 284 E CA -0.348 56.064 56.400 0.021 0.000 0.795 284 E CB 1.681 31.394 29.700 0.021 0.000 1.221 284 E HN 0.341 nan 8.360 nan 0.000 0.428 285 T N -0.054 114.535 114.554 0.059 0.000 2.864 285 T HA 0.961 5.409 4.350 0.164 0.000 0.299 285 T C -0.150 174.619 174.700 0.116 0.000 1.166 285 T CA -0.479 61.687 62.100 0.110 0.000 1.007 285 T CB 1.766 70.723 68.868 0.148 0.000 1.219 285 T HN 0.769 nan 8.240 nan 0.000 0.506 286 G N 0.644 109.528 108.800 0.141 0.000 2.720 286 G HA2 0.644 4.702 3.960 0.164 0.000 0.295 286 G HA3 0.644 4.702 3.960 0.164 0.000 0.295 286 G C -1.653 173.259 174.900 0.019 0.000 1.437 286 G CA -1.175 43.982 45.100 0.095 0.000 0.886 286 G HN 0.976 nan 8.290 nan 0.000 0.509 287 K N -0.030 120.362 120.400 -0.014 0.000 2.295 287 K HA 0.757 5.176 4.320 0.164 0.000 0.239 287 K C 0.412 176.999 176.600 -0.021 0.000 0.991 287 K CA 0.069 56.280 56.287 -0.128 0.000 0.845 287 K CB 2.054 34.427 32.500 -0.211 0.000 1.197 287 K HN 0.631 nan 8.250 nan 0.000 0.441 288 D N 0.986 121.395 120.400 0.016 0.000 3.945 288 D HA -0.464 4.275 4.640 0.164 0.000 0.166 288 D C 1.254 177.592 176.300 0.063 0.000 0.775 288 D CA 1.960 56.024 54.000 0.105 0.000 0.954 288 D CB -1.404 39.432 40.800 0.060 0.000 0.433 288 D HN 0.647 nan 8.370 nan 0.000 0.385 289 A N 0.014 122.855 122.820 0.034 0.000 1.908 289 A HA -0.238 4.181 4.320 0.164 0.000 0.218 289 A C 2.133 179.708 177.584 -0.016 0.000 1.181 289 A CA 2.990 55.027 52.037 -0.000 0.000 0.627 289 A CB -0.855 18.146 19.000 0.002 0.000 0.818 289 A HN 0.537 nan 8.150 nan 0.000 0.445 290 K N -0.376 120.023 120.400 -0.001 0.000 2.097 290 K HA -0.053 4.365 4.320 0.164 0.000 0.205 290 K C 2.141 178.735 176.600 -0.009 0.000 1.050 290 K CA 1.107 57.394 56.287 -0.000 0.000 0.938 290 K CB -0.324 32.186 32.500 0.016 0.000 0.718 290 K HN 0.365 nan 8.250 nan 0.000 0.442 291 A N 1.425 124.238 122.820 -0.011 0.000 1.908 291 A HA -0.145 4.274 4.320 0.164 0.000 0.218 291 A C 2.092 179.639 177.584 -0.063 0.000 1.181 291 A CA 1.335 53.360 52.037 -0.021 0.000 0.627 291 A CB -0.602 18.395 19.000 -0.006 0.000 0.818 291 A HN 0.325 nan 8.150 nan 0.000 0.445 292 L N -1.338 119.818 121.223 -0.112 0.000 2.093 292 L HA -0.206 4.232 4.340 0.164 0.000 0.208 292 L C 2.843 179.651 176.870 -0.104 0.000 1.085 292 L CA 1.605 56.345 54.840 -0.167 0.000 0.755 292 L CB -0.421 41.502 42.059 -0.227 0.000 0.904 292 L HN 0.464 nan 8.230 nan 0.000 0.435 293 Q N 0.654 120.412 119.800 -0.069 0.000 2.084 293 Q HA -0.171 4.267 4.340 0.164 0.000 0.202 293 Q C 2.095 178.067 176.000 -0.047 0.000 0.978 293 Q CA 1.675 57.446 55.803 -0.053 0.000 0.844 293 Q CB -0.166 28.555 28.738 -0.030 0.000 0.898 293 Q HN 0.444 nan 8.270 nan 0.000 0.426 294 I N -0.262 120.290 120.570 -0.029 0.000 2.163 294 I HA -0.298 3.970 4.170 0.164 0.000 0.243 294 I C 1.974 178.073 176.117 -0.030 0.000 1.085 294 I CA 1.173 62.466 61.300 -0.011 0.000 1.347 294 I CB -0.273 37.732 38.000 0.009 0.000 1.044 294 I HN 0.245 nan 8.210 nan 0.000 0.408 295 I N 0.426 120.969 120.570 -0.046 0.000 2.226 295 I HA -0.279 3.989 4.170 0.164 0.000 0.245 295 I C 2.457 178.530 176.117 -0.073 0.000 1.100 295 I CA 1.478 62.748 61.300 -0.051 0.000 1.374 295 I CB -0.335 37.628 38.000 -0.061 0.000 1.057 295 I HN 0.132 nan 8.210 nan 0.000 0.413 296 K N 0.570 120.914 120.400 -0.092 0.000 2.062 296 K HA -0.057 4.361 4.320 0.164 0.000 0.205 296 K C 2.114 178.609 176.600 -0.175 0.000 1.051 296 K CA 1.143 57.361 56.287 -0.114 0.000 0.941 296 K CB -0.134 32.303 32.500 -0.106 0.000 0.719 296 K HN 0.258 nan 8.250 nan 0.000 0.440 297 L N 0.618 121.724 121.223 -0.195 0.000 2.093 297 L HA -0.153 4.286 4.340 0.164 0.000 0.208 297 L C 2.569 179.210 176.870 -0.381 0.000 1.085 297 L CA 0.874 55.486 54.840 -0.380 0.000 0.755 297 L CB -0.572 41.353 42.059 -0.224 0.000 0.904 297 L HN 0.198 nan 8.230 nan 0.000 0.435 298 A N -0.058 122.685 122.820 -0.129 0.000 1.883 298 A HA -0.291 4.127 4.320 0.164 0.000 0.217 298 A C 2.282 179.835 177.584 -0.052 0.000 1.186 298 A CA 2.079 54.099 52.037 -0.028 0.000 0.624 298 A CB -0.558 18.445 19.000 0.006 0.000 0.822 298 A HN 0.478 nan 8.150 nan 0.000 0.444 299 E N -0.845 119.302 120.200 -0.089 0.000 2.077 299 E HA -0.194 4.254 4.350 0.164 0.000 0.193 299 E C 1.880 178.422 176.600 -0.096 0.000 0.989 299 E CA 1.181 57.539 56.400 -0.070 0.000 0.800 299 E CB -0.171 29.488 29.700 -0.069 0.000 0.746 299 E HN 0.402 nan 8.360 nan 0.000 0.452 300 L N 0.247 121.338 121.223 -0.220 0.000 2.079 300 L HA -0.188 4.251 4.340 0.164 0.000 0.210 300 L C 1.352 178.153 176.870 -0.115 0.000 1.081 300 L CA 1.737 56.418 54.840 -0.265 0.000 0.752 300 L CB -0.382 41.360 42.059 -0.528 0.000 0.896 300 L HN 0.286 nan 8.230 nan 0.000 0.433 301 Y N -1.159 119.143 120.300 0.003 0.000 2.524 301 Y HA 0.132 4.780 4.550 0.163 0.000 0.266 301 Y C 0.410 176.316 175.900 0.010 0.000 1.180 301 Y CA -0.586 57.517 58.100 0.006 0.000 1.244 301 Y CB 0.183 38.647 38.460 0.006 0.000 1.125 301 Y HN 0.122 nan 8.280 nan 0.000 0.524 302 D N 0.768 121.237 120.400 0.115 0.000 2.800 302 D HA -0.172 4.567 4.640 0.164 0.000 0.232 302 D C -0.586 175.760 176.300 0.077 0.000 1.137 302 D CA 0.690 54.735 54.000 0.075 0.000 0.718 302 D CB -1.042 39.800 40.800 0.069 0.000 1.084 302 D HN 0.209 nan 8.370 nan 0.000 0.432 303 I N 0.678 121.299 120.570 0.086 0.000 2.331 303 I HA 0.243 4.511 4.170 0.164 0.000 0.292 303 I C -1.701 174.449 176.117 0.055 0.000 0.998 303 I CA -2.091 59.258 61.300 0.080 0.000 1.267 303 I CB 0.424 38.485 38.000 0.102 0.000 1.386 303 I HN -0.290 nan 8.210 nan 0.000 0.476 304 P HA 0.134 nan 4.420 nan 0.000 0.267 304 P C -0.598 176.723 177.300 0.036 0.000 1.205 304 P CA -0.005 63.118 63.100 0.038 0.000 0.765 304 P CB 0.590 32.312 31.700 0.037 0.000 0.828 305 V N 5.443 125.372 119.914 0.026 0.000 2.444 305 V HA 0.404 4.623 4.120 0.164 0.000 0.294 305 V C 0.220 176.327 176.094 0.021 0.000 1.022 305 V CA -0.456 61.858 62.300 0.023 0.000 0.850 305 V CB 1.495 33.325 31.823 0.012 0.000 0.992 305 V HN 0.404 nan 8.190 nan 0.000 0.426 306 I N 3.512 124.097 120.570 0.026 0.000 2.433 306 I HA 0.417 4.685 4.170 0.164 0.000 0.292 306 I C 0.182 176.315 176.117 0.027 0.000 1.001 306 I CA -0.505 60.809 61.300 0.025 0.000 1.119 306 I CB 2.051 40.068 38.000 0.028 0.000 1.289 306 I HN 0.654 nan 8.210 nan 0.000 0.438 307 E N 5.927 126.141 120.200 0.024 0.000 2.180 307 E HA 0.087 4.535 4.350 0.164 0.000 0.283 307 E C -1.151 175.467 176.600 0.029 0.000 1.061 307 E CA -0.095 56.320 56.400 0.026 0.000 0.861 307 E CB 0.682 30.395 29.700 0.021 0.000 1.056 307 E HN 0.430 nan 8.360 nan 0.000 0.407 308 D N 5.597 126.018 120.400 0.036 0.000 2.328 308 D HA 0.110 4.848 4.640 0.164 0.000 0.243 308 D C 0.395 176.723 176.300 0.046 0.000 1.324 308 D CA -0.452 53.572 54.000 0.041 0.000 0.966 308 D CB 0.585 41.414 40.800 0.048 0.000 1.324 308 D HN 0.396 nan 8.370 nan 0.000 0.549 309 I N 3.910 124.503 120.570 0.038 0.000 2.142 309 I HA -0.067 4.202 4.170 0.164 0.000 0.240 309 I C -0.832 175.314 176.117 0.050 0.000 1.078 309 I CA 0.984 62.305 61.300 0.036 0.000 1.343 309 I CB -1.040 36.975 38.000 0.025 0.000 1.046 309 I HN 0.375 nan 8.210 nan 0.000 0.405 310 P HA -0.156 nan 4.420 nan 0.000 0.216 310 P C 2.021 179.383 177.300 0.103 0.000 1.153 310 P CA 1.100 64.240 63.100 0.066 0.000 0.848 310 P CB 0.022 31.753 31.700 0.051 0.000 0.787 311 L N -0.281 121.006 121.223 0.108 0.000 2.027 311 L HA -0.018 4.421 4.340 0.164 0.000 0.206 311 L C 2.246 179.201 176.870 0.142 0.000 1.074 311 L CA 1.985 56.918 54.840 0.156 0.000 0.745 311 L CB -1.624 40.516 42.059 0.135 0.000 0.898 311 L HN -0.129 nan 8.230 nan 0.000 0.433 312 A N -1.392 121.487 122.820 0.099 0.000 1.908 312 A HA -0.230 4.188 4.320 0.164 0.000 0.218 312 A C 2.254 179.910 177.584 0.120 0.000 1.181 312 A CA 2.456 54.547 52.037 0.090 0.000 0.627 312 A CB -1.292 17.744 19.000 0.060 0.000 0.818 312 A HN 0.526 nan 8.150 nan 0.000 0.445 313 T N 0.559 115.180 114.554 0.111 0.000 2.746 313 T HA -0.155 4.294 4.350 0.164 0.000 0.267 313 T C 2.347 177.159 174.700 0.187 0.000 1.039 313 T CA 2.054 64.232 62.100 0.131 0.000 1.142 313 T CB -0.456 68.465 68.868 0.088 0.000 0.866 313 T HN 0.798 nan 8.240 nan 0.000 0.444 314 S N 1.755 117.575 115.700 0.200 0.000 2.387 314 S HA 0.071 4.639 4.470 0.164 0.000 0.226 314 S C 2.120 176.877 174.600 0.262 0.000 1.026 314 S CA 0.522 58.888 58.200 0.276 0.000 0.972 314 S CB -0.820 62.587 63.200 0.346 0.000 0.814 314 S HN 0.374 nan 8.310 nan 0.000 0.477 315 L N -0.195 121.090 121.223 0.105 0.000 2.012 315 L HA -0.107 4.331 4.340 0.164 0.000 0.210 315 L C 2.642 179.501 176.870 -0.018 0.000 1.073 315 L CA 2.044 56.767 54.840 -0.195 0.000 0.748 315 L CB -0.687 41.255 42.059 -0.194 0.000 0.891 315 L HN 0.334 nan 8.230 nan 0.000 0.431 316 Y N 0.764 121.063 120.300 -0.001 0.000 2.181 316 Y HA -0.323 4.326 4.550 0.165 0.000 0.288 316 Y C 2.739 178.684 175.900 0.074 0.000 1.146 316 Y CA 1.921 60.040 58.100 0.032 0.000 1.164 316 Y CB 0.018 38.498 38.460 0.034 0.000 0.982 316 Y HN 0.026 nan 8.280 nan 0.000 0.515 317 K N -0.370 120.098 120.400 0.112 0.000 2.155 317 K HA -0.128 4.291 4.320 0.164 0.000 0.203 317 K C 1.285 177.908 176.600 0.039 0.000 1.052 317 K CA 1.595 57.925 56.287 0.073 0.000 0.948 317 K CB -0.001 32.581 32.500 0.136 0.000 0.728 317 K HN 0.373 nan 8.250 nan 0.000 0.448 318 N N -0.390 118.330 118.700 0.034 0.000 2.460 318 N HA 0.065 4.903 4.740 0.164 0.000 0.193 318 N C -0.308 175.129 175.510 -0.120 0.000 1.080 318 N CA 0.216 53.272 53.050 0.010 0.000 0.869 318 N CB 1.019 39.623 38.487 0.195 0.000 1.201 318 N HN 0.036 nan 8.380 nan 0.000 0.457 319 I N 2.286 122.773 120.570 -0.137 0.000 2.382 319 I HA 0.235 4.503 4.170 0.164 0.000 0.285 319 I C 0.216 176.315 176.117 -0.030 0.000 1.007 319 I CA -0.601 60.609 61.300 -0.150 0.000 1.142 319 I CB 0.343 38.216 38.000 -0.213 0.000 1.289 319 I HN -0.063 nan 8.210 nan 0.000 0.453 320 H N 3.828 122.835 119.070 -0.105 0.000 2.547 320 H HA 0.183 4.840 4.556 0.168 0.000 0.362 320 H C 0.412 175.690 175.328 -0.085 0.000 1.181 320 H CA -0.798 55.182 56.048 -0.113 0.000 1.376 320 H CB 1.527 31.233 29.762 -0.093 0.000 1.488 320 H HN 0.392 nan 8.280 nan 0.000 0.583 321 K N 0.955 121.386 120.400 0.052 0.000 2.491 321 K HA -0.088 4.330 4.320 0.164 0.000 0.279 321 K C 0.797 177.397 176.600 -0.001 0.000 1.026 321 K CA 1.081 57.373 56.287 0.009 0.000 1.070 321 K CB -0.132 32.363 32.500 -0.009 0.000 0.887 321 K HN 0.974 nan 8.250 nan 0.000 0.481 322 G N 2.616 111.395 108.800 -0.036 0.000 2.195 322 G HA2 -0.262 3.797 3.960 0.164 0.000 0.246 322 G HA3 -0.262 3.797 3.960 0.164 0.000 0.246 322 G C -0.220 174.606 174.900 -0.122 0.000 0.984 322 G CA 0.080 45.136 45.100 -0.074 0.000 0.633 322 G HN 0.632 nan 8.290 nan 0.000 0.525 323 Q N -0.461 119.286 119.800 -0.088 0.000 2.235 323 Q HA 0.594 5.033 4.340 0.164 0.000 0.256 323 Q C -0.426 175.512 176.000 -0.104 0.000 0.951 323 Q CA -0.871 54.880 55.803 -0.087 0.000 0.890 323 Q CB 1.233 29.957 28.738 -0.023 0.000 1.279 323 Q HN 0.401 nan 8.270 nan 0.000 0.444 324 Y N 1.328 121.664 120.300 0.059 0.000 2.480 324 Y HA 0.039 4.718 4.550 0.215 0.000 0.338 324 Y C 1.069 177.028 175.900 0.098 0.000 1.220 324 Y CA -0.577 57.576 58.100 0.088 0.000 1.430 324 Y CB 0.333 38.856 38.460 0.105 0.000 1.311 324 Y HN 0.499 nan 8.280 nan 0.000 0.575 325 I N 0.284 121.041 120.570 0.312 0.000 2.993 325 I HA 0.198 4.466 4.170 0.164 0.000 0.286 325 I C 0.375 176.752 176.117 0.433 0.000 1.215 325 I CA -0.508 60.953 61.300 0.269 0.000 1.393 325 I CB 0.576 38.737 38.000 0.267 0.000 1.371 325 I HN 0.597 nan 8.210 nan 0.000 0.602 326 T N 0.453 115.230 114.554 0.372 0.000 2.937 326 T HA 0.292 4.740 4.350 0.164 0.000 0.283 326 T C 0.944 175.441 174.700 -0.338 0.000 1.012 326 T CA -0.123 62.078 62.100 0.168 0.000 0.997 326 T CB 1.534 70.476 68.868 0.124 0.000 1.136 326 T HN 0.848 nan 8.240 nan 0.000 0.551 327 E N 0.471 120.159 120.200 -0.854 0.000 2.097 327 E HA -0.278 4.171 4.350 0.164 0.000 0.196 327 E C 0.954 177.021 176.600 -0.889 0.000 1.000 327 E CA 1.674 57.133 56.400 -1.568 0.000 0.804 327 E CB -0.511 28.749 29.700 -0.733 0.000 0.740 327 E HN 0.604 nan 8.360 nan 0.000 0.454 328 D N -0.008 120.070 120.400 -0.536 0.000 2.309 328 D HA -0.105 4.633 4.640 0.164 0.000 0.212 328 D C 1.183 177.164 176.300 -0.532 0.000 0.968 328 D CA 0.869 54.561 54.000 -0.514 0.000 0.882 328 D CB -0.144 40.291 40.800 -0.609 0.000 0.918 328 D HN 0.330 nan 8.370 nan 0.000 0.503 329 F N -0.877 118.997 119.950 -0.127 0.000 2.721 329 F HA 0.097 4.711 4.527 0.145 0.000 0.301 329 F C 1.684 177.591 175.800 0.178 0.000 1.096 329 F CA -0.443 57.578 58.000 0.036 0.000 1.308 329 F CB 0.127 39.174 39.000 0.078 0.000 1.086 329 F HN -0.197 nan 8.300 nan 0.000 0.587 330 F N 1.127 121.158 119.950 0.134 0.000 2.069 330 F HA -0.193 4.323 4.527 -0.018 0.000 0.298 330 F C 2.547 178.372 175.800 0.041 0.000 1.113 330 F CA 1.449 59.496 58.000 0.079 0.000 1.214 330 F CB -1.164 37.861 39.000 0.041 0.000 0.978 330 F HN 0.010 nan 8.300 nan 0.000 0.474 331 E N 0.295 120.631 120.200 0.227 0.000 2.028 331 E HA -0.127 4.322 4.350 0.164 0.000 0.191 331 E C -0.574 176.080 176.600 0.090 0.000 0.988 331 E CA 1.265 57.733 56.400 0.115 0.000 0.799 331 E CB -1.424 28.317 29.700 0.069 0.000 0.755 331 E HN 0.117 nan 8.360 nan 0.000 0.447 332 P HA -0.119 nan 4.420 nan 0.000 0.217 332 P C 1.382 178.744 177.300 0.104 0.000 1.150 332 P CA 0.991 64.149 63.100 0.096 0.000 0.832 332 P CB 0.022 31.793 31.700 0.118 0.000 0.787 333 V N 0.275 120.275 119.914 0.145 0.000 2.453 333 V HA -0.162 4.056 4.120 0.164 0.000 0.247 333 V C 2.615 178.723 176.094 0.023 0.000 1.048 333 V CA 1.848 64.209 62.300 0.102 0.000 1.049 333 V CB -1.707 30.201 31.823 0.142 0.000 0.672 333 V HN 0.084 nan 8.190 nan 0.000 0.457 334 A N -0.129 122.695 122.820 0.006 0.000 1.917 334 A HA -0.342 4.077 4.320 0.164 0.000 0.219 334 A C 2.189 179.741 177.584 -0.054 0.000 1.182 334 A CA 2.427 54.419 52.037 -0.074 0.000 0.633 334 A CB -0.558 18.404 19.000 -0.063 0.000 0.819 334 A HN 0.540 nan 8.150 nan 0.000 0.448 335 Q N -0.638 119.156 119.800 -0.010 0.000 2.050 335 Q HA -0.127 4.312 4.340 0.164 0.000 0.202 335 Q C 1.873 177.872 176.000 -0.002 0.000 0.980 335 Q CA 1.796 57.597 55.803 -0.004 0.000 0.840 335 Q CB -0.545 28.202 28.738 0.014 0.000 0.898 335 Q HN 0.526 nan 8.270 nan 0.000 0.424 336 L N -0.111 121.118 121.223 0.010 0.000 2.012 336 L HA -0.140 4.299 4.340 0.164 0.000 0.210 336 L C 2.102 178.971 176.870 -0.001 0.000 1.073 336 L CA 1.769 56.617 54.840 0.015 0.000 0.748 336 L CB -0.474 41.605 42.059 0.033 0.000 0.891 336 L HN 0.393 nan 8.230 nan 0.000 0.431 337 I N -0.261 120.293 120.570 -0.027 0.000 2.226 337 I HA -0.300 3.968 4.170 0.164 0.000 0.245 337 I C 2.643 178.735 176.117 -0.042 0.000 1.100 337 I CA 1.536 62.807 61.300 -0.048 0.000 1.374 337 I CB -0.483 37.440 38.000 -0.129 0.000 1.057 337 I HN 0.377 nan 8.210 nan 0.000 0.413 338 R N 1.283 121.754 120.500 -0.047 0.000 2.092 338 R HA -0.103 4.336 4.340 0.164 0.000 0.231 338 R C 2.152 178.444 176.300 -0.012 0.000 1.119 338 R CA 1.342 57.423 56.100 -0.032 0.000 0.970 338 R CB -0.927 29.352 30.300 -0.035 0.000 0.864 338 R HN 0.326 nan 8.270 nan 0.000 0.440 339 I N 2.058 122.625 120.570 -0.006 0.000 2.163 339 I HA -0.280 3.989 4.170 0.164 0.000 0.243 339 I C 2.840 178.961 176.117 0.007 0.000 1.085 339 I CA 1.604 62.906 61.300 0.003 0.000 1.347 339 I CB -0.452 37.553 38.000 0.008 0.000 1.044 339 I HN 0.277 nan 8.210 nan 0.000 0.408 340 A N 0.844 123.670 122.820 0.009 0.000 1.877 340 A HA -0.154 4.265 4.320 0.164 0.000 0.216 340 A C 2.222 179.816 177.584 0.016 0.000 1.186 340 A CA 1.355 53.402 52.037 0.016 0.000 0.620 340 A CB -0.564 18.450 19.000 0.023 0.000 0.822 340 A HN 0.326 nan 8.150 nan 0.000 0.443 341 I N 0.370 120.946 120.570 0.010 0.000 2.546 341 I HA -0.131 4.137 4.170 0.164 0.000 0.255 341 I C 1.287 177.410 176.117 0.010 0.000 1.163 341 I CA 1.176 62.483 61.300 0.012 0.000 1.457 341 I CB -1.202 36.802 38.000 0.007 0.000 1.092 341 I HN 0.292 nan 8.210 nan 0.000 0.434 342 D N 0.942 121.346 120.400 0.006 0.000 2.264 342 D HA -0.004 4.735 4.640 0.164 0.000 0.208 342 D C 1.344 177.650 176.300 0.009 0.000 0.966 342 D CA 0.438 54.442 54.000 0.006 0.000 0.864 342 D CB 0.257 41.059 40.800 0.004 0.000 0.933 342 D HN 0.232 nan 8.370 nan 0.000 0.499 343 L N 0.000 121.230 121.223 0.012 0.000 0.000 343 L HA 0.000 4.438 4.340 0.164 0.000 0.000 343 L CA 0.000 54.848 54.840 0.014 0.000 0.000 343 L CB 0.000 42.069 42.059 0.016 0.000 0.000 343 L HN 0.000 nan 8.230 nan 0.000 0.000