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 1z8y_1_D DATA FIRST_RESID 295 DATA SEQUENCE LVSTVKcEVS EcTYSADFGG MATLQYVSDR EGQcPVHSHS STATLQESTV DATA SEQUENCE HVLEKGAVTV HFSTASPQAN FIVSLcGKKT TcNAEcKPP 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 295 L HA 0.000 nan 4.340 nan 0.000 0.249 295 L C 0.000 176.865 176.870 -0.008 0.000 1.165 295 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 295 L CB 0.000 42.062 42.059 0.005 0.000 0.961 296 V N 1.223 121.118 119.914 -0.032 0.000 2.680 296 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 296 V C -0.523 175.584 176.094 0.022 0.000 1.052 296 V CA 0.082 62.364 62.300 -0.030 0.000 0.908 296 V CB 2.222 33.930 31.823 -0.191 0.000 1.001 296 V HN 0.799 nan 8.190 nan 0.000 0.431 297 S N 3.320 119.070 115.700 0.082 0.000 2.542 297 S HA 0.621 5.091 4.470 -0.000 0.000 0.293 297 S C 0.429 175.080 174.600 0.084 0.000 1.089 297 S CA 0.378 58.616 58.200 0.064 0.000 0.961 297 S CB 1.673 64.905 63.200 0.052 0.000 1.062 297 S HN 1.341 nan 8.310 nan 0.000 0.483 298 T N 1.255 115.841 114.554 0.054 0.000 12.655 298 T HA -0.265 4.085 4.350 -0.000 0.000 0.417 298 T C 0.204 174.938 174.700 0.056 0.000 1.457 298 T CA 1.725 63.853 62.100 0.046 0.000 2.398 298 T CB -2.031 66.862 68.868 0.041 0.000 2.819 298 T HN 1.481 nan 8.240 nan 0.000 0.750 299 V N 1.884 121.857 119.914 0.098 0.000 3.858 299 V HA -0.141 3.979 4.120 -0.000 0.000 0.532 299 V C 0.048 176.185 176.094 0.073 0.000 0.683 299 V CA 2.030 64.402 62.300 0.120 0.000 2.076 299 V CB -0.717 31.167 31.823 0.102 0.000 2.467 299 V HN 0.947 nan 8.190 nan 0.000 0.517 300 K N 4.782 125.224 120.400 0.070 0.000 2.375 300 K HA 0.718 5.038 4.320 -0.000 0.000 0.249 300 K C -0.782 175.838 176.600 0.034 0.000 0.942 300 K CA -0.656 55.652 56.287 0.034 0.000 0.806 300 K CB 2.000 34.510 32.500 0.016 0.000 1.227 300 K HN 0.805 nan 8.250 nan 0.000 0.430 301 c N 3.327 121.931 118.600 0.006 0.000 2.303 301 c HA 0.488 5.058 4.570 -0.000 0.000 0.326 301 c C -1.029 173.048 174.090 -0.021 0.000 1.285 301 c CA -0.238 56.091 56.329 -0.001 0.000 1.675 301 c CB -0.093 42.398 42.510 -0.031 0.000 2.289 301 c HN 0.860 nan 8.230 nan 0.000 0.512 302 E N 4.429 124.627 120.200 -0.002 0.000 2.220 302 E HA 0.431 4.781 4.350 -0.000 0.000 0.256 302 E C -0.680 175.927 176.600 0.013 0.000 0.881 302 E CA -0.422 55.974 56.400 -0.006 0.000 0.766 302 E CB 1.917 31.618 29.700 0.002 0.000 1.187 302 E HN 0.578 nan 8.360 nan 0.000 0.419 303 V N 1.605 121.520 119.914 0.001 0.000 3.170 303 V HA 0.210 4.330 4.120 -0.000 0.000 0.309 303 V C 0.813 176.952 176.094 0.075 0.000 1.071 303 V CA 0.095 62.423 62.300 0.047 0.000 1.063 303 V CB 1.666 33.483 31.823 -0.010 0.000 1.123 303 V HN 0.750 nan 8.190 nan 0.000 0.464 304 S N -0.727 115.056 115.700 0.138 0.000 3.624 304 S HA 0.247 4.717 4.470 -0.000 0.000 0.244 304 S C 0.238 174.909 174.600 0.118 0.000 1.115 304 S CA -0.180 58.082 58.200 0.103 0.000 0.820 304 S CB 0.309 63.562 63.200 0.088 0.000 0.964 304 S HN 0.765 nan 8.310 nan 0.000 0.508 305 E N 0.380 120.685 120.200 0.175 0.000 2.299 305 E HA 0.542 4.892 4.350 -0.000 0.000 0.265 305 E C -1.452 175.287 176.600 0.230 0.000 0.911 305 E CA -0.469 56.014 56.400 0.138 0.000 0.789 305 E CB 1.907 31.647 29.700 0.066 0.000 1.246 305 E HN 0.351 nan 8.360 nan 0.000 0.427 306 c N 0.892 119.573 118.600 0.136 0.000 2.811 306 c HA 0.669 5.239 4.570 -0.000 0.000 0.352 306 c C -1.136 172.965 174.090 0.017 0.000 1.098 306 c CA -0.013 56.398 56.329 0.137 0.000 1.295 306 c CB 0.749 43.310 42.510 0.084 0.000 1.758 306 c HN 0.695 nan 8.230 nan 0.000 0.488 307 T N 4.962 119.509 114.554 -0.012 0.000 2.952 307 T HA 0.361 4.711 4.350 -0.000 0.000 0.305 307 T C 0.048 174.724 174.700 -0.039 0.000 1.064 307 T CA -0.257 61.839 62.100 -0.007 0.000 1.008 307 T CB 1.204 70.094 68.868 0.036 0.000 1.078 307 T HN 0.609 nan 8.240 nan 0.000 0.459 308 Y N 1.639 121.958 120.300 0.032 0.000 2.274 308 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 308 Y C 2.158 178.057 175.900 -0.002 0.000 1.145 308 Y CA 0.773 58.885 58.100 0.020 0.000 1.203 308 Y CB -0.381 38.087 38.460 0.013 0.000 0.984 308 Y HN 0.672 nan 8.280 nan 0.000 0.533 309 S N 1.428 117.219 115.700 0.151 0.000 2.702 309 S HA 0.163 4.633 4.470 -0.000 0.000 0.314 309 S C 0.376 174.981 174.600 0.009 0.000 1.244 309 S CA -0.585 57.657 58.200 0.069 0.000 1.058 309 S CB 0.353 63.580 63.200 0.045 0.000 0.783 309 S HN 0.383 nan 8.310 nan 0.000 0.503 310 A N 2.975 125.790 122.820 -0.008 0.000 2.425 310 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 310 A C 0.557 178.085 177.584 -0.094 0.000 1.077 310 A CA -0.206 51.792 52.037 -0.065 0.000 0.781 310 A CB -0.307 18.664 19.000 -0.049 0.000 1.020 310 A HN 1.033 nan 8.150 nan 0.000 0.494 311 D N -0.181 120.088 120.400 -0.219 0.000 3.241 311 D HA -0.117 4.523 4.640 -0.000 0.000 0.248 311 D C -0.520 175.737 176.300 -0.072 0.000 1.093 311 D CA 1.842 55.715 54.000 -0.212 0.000 0.940 311 D CB -1.744 39.076 40.800 0.033 0.000 0.980 311 D HN 0.777 nan 8.370 nan 0.000 0.421 312 F N -1.943 117.970 119.950 -0.061 0.000 2.061 312 F HA 0.021 4.548 4.527 0.000 0.000 0.436 312 F C 1.337 177.043 175.800 -0.156 0.000 1.197 312 F CA 1.256 59.186 58.000 -0.117 0.000 1.403 312 F CB -0.898 38.031 39.000 -0.118 0.000 2.252 312 F HN 0.626 nan 8.300 nan 0.000 0.726 313 G N 0.151 108.877 108.800 -0.123 0.000 2.349 313 G HA2 0.787 4.747 3.960 -0.000 0.000 0.294 313 G HA3 0.787 4.747 3.960 -0.000 0.000 0.294 313 G C -0.486 174.048 174.900 -0.610 0.000 1.380 313 G CA 0.329 45.302 45.100 -0.212 0.000 0.811 313 G HN 2.429 nan 8.290 nan 0.000 0.519 314 G N -1.505 107.053 108.800 -0.403 0.000 2.819 314 G HA2 0.359 4.319 3.960 -0.000 0.000 0.682 314 G HA3 0.359 4.319 3.960 -0.000 0.000 0.682 314 G C -0.369 174.250 174.900 -0.467 0.000 1.481 314 G CA 0.647 45.483 45.100 -0.440 0.000 0.904 314 G HN 2.143 nan 8.290 nan 0.000 0.563 315 M N 1.463 121.131 119.600 0.114 0.000 2.060 315 M HA 0.738 5.218 4.480 -0.000 0.000 0.275 315 M C 0.074 176.604 176.300 0.384 0.000 0.919 315 M CA 0.183 55.577 55.300 0.157 0.000 0.970 315 M CB 1.209 33.842 32.600 0.055 0.000 1.670 315 M HN 2.043 nan 8.290 nan 0.000 0.440 316 A N 2.568 125.705 122.820 0.528 0.000 2.327 316 A HA 0.776 5.096 4.320 -0.000 0.000 0.283 316 A C -0.246 177.415 177.584 0.128 0.000 1.127 316 A CA -0.362 51.852 52.037 0.296 0.000 0.810 316 A CB 0.655 19.806 19.000 0.252 0.000 1.066 316 A HN 0.750 nan 8.150 nan 0.000 0.492 317 T N 3.228 117.831 114.554 0.082 0.000 2.965 317 T HA 0.500 4.850 4.350 -0.000 0.000 0.306 317 T C -0.425 174.312 174.700 0.062 0.000 0.991 317 T CA -0.406 61.725 62.100 0.051 0.000 1.001 317 T CB -0.235 68.649 68.868 0.026 0.000 0.984 317 T HN 0.517 nan 8.240 nan 0.000 0.446 318 L N 3.471 124.747 121.223 0.089 0.000 2.475 318 L HA 0.616 4.956 4.340 -0.000 0.000 0.253 318 L C -0.034 176.919 176.870 0.138 0.000 1.198 318 L CA -0.681 54.231 54.840 0.121 0.000 0.814 318 L CB 0.827 42.980 42.059 0.156 0.000 1.134 318 L HN 0.568 nan 8.230 nan 0.000 0.478 319 Q N 0.161 120.057 119.800 0.159 0.000 2.340 319 Q HA 0.590 4.930 4.340 -0.000 0.000 0.276 319 Q C -1.561 174.525 176.000 0.145 0.000 1.048 319 Q CA -0.543 55.292 55.803 0.055 0.000 0.832 319 Q CB 2.607 31.329 28.738 -0.027 0.000 1.373 319 Q HN 0.433 nan 8.270 nan 0.000 0.409 320 Y N -2.366 117.940 120.300 0.010 0.000 2.895 320 Y HA 0.861 5.411 4.550 -0.000 0.000 0.339 320 Y C -1.597 174.309 175.900 0.011 0.000 1.363 320 Y CA -1.315 56.792 58.100 0.011 0.000 1.085 320 Y CB 0.562 39.030 38.460 0.014 0.000 1.500 320 Y HN 0.317 nan 8.280 nan 0.000 0.442 321 V N 1.214 121.270 119.914 0.237 0.000 2.656 321 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 321 V C -0.610 175.666 176.094 0.304 0.000 1.051 321 V CA -0.395 62.000 62.300 0.158 0.000 0.893 321 V CB 1.519 33.385 31.823 0.071 0.000 0.999 321 V HN 0.916 nan 8.190 nan 0.000 0.426 322 S N 2.039 117.895 115.700 0.259 0.000 2.705 322 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 322 S C -1.482 173.185 174.600 0.112 0.000 1.174 322 S CA -0.801 57.512 58.200 0.188 0.000 0.823 322 S CB 2.350 65.668 63.200 0.196 0.000 1.162 322 S HN 0.941 nan 8.310 nan 0.000 0.487 323 D N -0.526 119.918 120.400 0.072 0.000 2.738 323 D HA 0.625 5.265 4.640 -0.000 0.000 0.237 323 D C 0.512 176.837 176.300 0.042 0.000 1.123 323 D CA -0.514 53.517 54.000 0.051 0.000 0.856 323 D CB 0.957 41.778 40.800 0.036 0.000 1.552 323 D HN 0.612 nan 8.370 nan 0.000 0.480 324 R N 2.013 122.536 120.500 0.038 0.000 2.248 324 R HA -0.319 4.021 4.340 -0.000 0.000 0.154 324 R C -0.646 175.675 176.300 0.035 0.000 0.881 324 R CA 1.974 58.092 56.100 0.030 0.000 1.877 324 R CB -1.473 28.840 30.300 0.022 0.000 0.832 324 R HN 0.746 nan 8.270 nan 0.000 0.665 325 E N -1.367 118.858 120.200 0.042 0.000 7.804 325 E HA -0.053 4.297 4.350 -0.000 0.000 0.466 325 E C -0.148 176.477 176.600 0.043 0.000 0.570 325 E CA 1.758 58.188 56.400 0.051 0.000 0.997 325 E CB -0.680 29.068 29.700 0.079 0.000 0.977 325 E HN 0.814 nan 8.360 nan 0.000 0.297 326 G N 0.911 109.743 108.800 0.052 0.000 2.731 326 G HA2 0.530 4.490 3.960 -0.000 0.000 0.309 326 G HA3 0.530 4.490 3.960 -0.000 0.000 0.309 326 G C -1.350 173.625 174.900 0.125 0.000 1.273 326 G CA -0.914 44.221 45.100 0.059 0.000 0.798 326 G HN 0.344 nan 8.290 nan 0.000 0.509 327 Q N -0.439 119.469 119.800 0.180 0.000 2.307 327 Q HA 0.443 4.783 4.340 -0.000 0.000 0.259 327 Q C -0.809 175.261 176.000 0.117 0.000 0.998 327 Q CA -0.162 55.866 55.803 0.375 0.000 0.923 327 Q CB 1.400 30.385 28.738 0.412 0.000 1.196 327 Q HN 0.349 nan 8.270 nan 0.000 0.416 328 c N 5.004 123.613 118.600 0.016 0.000 2.358 328 c HA 0.532 5.102 4.570 -0.000 0.000 0.342 328 c C -1.963 172.089 174.090 -0.064 0.000 1.234 328 c CA -1.517 54.788 56.329 -0.039 0.000 1.969 328 c CB 0.776 43.233 42.510 -0.087 0.000 2.346 328 c HN 0.660 nan 8.230 nan 0.000 0.525 329 P HA 0.550 nan 4.420 nan 0.000 0.276 329 P C -1.109 176.186 177.300 -0.009 0.000 1.261 329 P CA -0.168 62.919 63.100 -0.021 0.000 0.800 329 P CB 0.622 32.320 31.700 -0.004 0.000 1.066 330 V N -0.343 119.581 119.914 0.017 0.000 3.114 330 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 330 V C -0.624 175.526 176.094 0.093 0.000 1.168 330 V CA -0.239 62.085 62.300 0.039 0.000 1.015 330 V CB 2.068 33.899 31.823 0.013 0.000 1.050 330 V HN 0.752 nan 8.190 nan 0.000 0.433 331 H N 0.341 119.362 119.070 -0.081 0.000 3.365 331 H HA 0.747 5.303 4.556 -0.000 0.000 0.287 331 H C -1.365 173.835 175.328 -0.213 0.000 1.597 331 H CA -0.104 55.835 56.048 -0.181 0.000 1.192 331 H CB 1.897 31.465 29.762 -0.322 0.000 1.829 331 H HN 0.598 nan 8.280 nan 0.000 0.739 332 S N 0.301 115.613 115.700 -0.646 0.000 2.461 332 S HA 0.154 4.624 4.470 -0.000 0.000 0.245 332 S C -0.400 174.010 174.600 -0.317 0.000 1.039 332 S CA -0.658 57.307 58.200 -0.391 0.000 1.077 332 S CB 0.172 63.117 63.200 -0.424 0.000 1.171 332 S HN 0.609 nan 8.310 nan 0.000 0.433 333 H N 0.925 120.088 119.070 0.155 0.000 2.524 333 H HA 0.020 4.576 4.556 -0.000 0.000 0.282 333 H C 1.766 177.152 175.328 0.098 0.000 1.016 333 H CA 0.909 57.062 56.048 0.174 0.000 1.270 333 H CB 0.049 29.892 29.762 0.135 0.000 1.394 333 H HN 0.683 nan 8.280 nan 0.000 0.568 334 S N 1.027 116.821 115.700 0.157 0.000 2.680 334 S HA -0.055 4.415 4.470 -0.000 0.000 0.249 334 S C 2.010 176.650 174.600 0.067 0.000 1.358 334 S CA 0.138 58.410 58.200 0.120 0.000 0.963 334 S CB 0.749 64.037 63.200 0.147 0.000 0.984 334 S HN 0.436 nan 8.310 nan 0.000 0.584 335 S N 0.494 116.226 115.700 0.054 0.000 2.329 335 S HA 0.023 4.493 4.470 -0.000 0.000 0.215 335 S C 1.472 176.073 174.600 0.003 0.000 1.031 335 S CA 1.002 59.221 58.200 0.031 0.000 0.985 335 S CB -1.710 61.508 63.200 0.030 0.000 0.917 335 S HN 1.124 nan 8.310 nan 0.000 0.441 336 T N -0.928 113.624 114.554 -0.002 0.000 3.123 336 T HA 0.670 5.020 4.350 -0.000 0.000 0.266 336 T C 0.536 175.190 174.700 -0.077 0.000 1.170 336 T CA -0.082 61.998 62.100 -0.034 0.000 0.978 336 T CB -0.467 68.390 68.868 -0.018 0.000 2.402 336 T HN 1.572 nan 8.240 nan 0.000 0.525 337 A N 1.465 124.227 122.820 -0.096 0.000 1.658 337 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 337 A C 0.544 177.911 177.584 -0.361 0.000 1.266 337 A CA 0.575 52.489 52.037 -0.205 0.000 0.697 337 A CB -2.282 16.631 19.000 -0.145 0.000 1.180 337 A HN 1.620 nan 8.150 nan 0.000 0.226 338 T N -0.377 114.010 114.554 -0.279 0.000 2.889 338 T HA 0.933 5.283 4.350 -0.000 0.000 0.278 338 T C -0.207 174.430 174.700 -0.105 0.000 0.995 338 T CA -0.282 61.675 62.100 -0.238 0.000 0.966 338 T CB 1.314 70.097 68.868 -0.143 0.000 1.237 338 T HN 1.983 nan 8.240 nan 0.000 0.591 339 L N -1.166 120.095 121.223 0.063 0.000 2.526 339 L HA 0.470 4.810 4.340 -0.000 0.000 0.263 339 L C -0.524 176.503 176.870 0.260 0.000 0.943 339 L CA -1.196 53.813 54.840 0.282 0.000 0.859 339 L CB 1.711 43.849 42.059 0.131 0.000 1.313 339 L HN 0.856 nan 8.230 nan 0.000 0.406 340 Q N 1.831 121.712 119.800 0.136 0.000 2.452 340 Q HA 0.586 4.926 4.340 -0.000 0.000 0.230 340 Q C -1.136 174.770 176.000 -0.156 0.000 1.180 340 Q CA -0.117 55.512 55.803 -0.291 0.000 0.914 340 Q CB 0.170 28.218 28.738 -1.150 0.000 1.408 340 Q HN 0.762 nan 8.270 nan 0.000 0.520 341 E N 1.351 121.518 120.200 -0.056 0.000 3.575 341 E HA 0.011 4.361 4.350 -0.000 0.000 0.390 341 E C -0.777 175.813 176.600 -0.017 0.000 1.009 341 E CA -0.022 56.357 56.400 -0.035 0.000 0.750 341 E CB -0.180 29.519 29.700 -0.002 0.000 1.339 341 E HN 0.522 nan 8.360 nan 0.000 0.475 342 S N 1.961 117.650 115.700 -0.019 0.000 2.425 342 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 342 S C 0.980 175.568 174.600 -0.021 0.000 1.024 342 S CA 1.445 59.644 58.200 -0.001 0.000 0.951 342 S CB -0.190 63.012 63.200 0.003 0.000 0.796 342 S HN 0.853 nan 8.310 nan 0.000 0.498 343 T N -0.833 113.684 114.554 -0.062 0.000 2.843 343 T HA 0.723 5.073 4.350 -0.000 0.000 0.302 343 T C -0.942 173.632 174.700 -0.210 0.000 1.232 343 T CA -0.295 61.731 62.100 -0.123 0.000 1.009 343 T CB 1.586 70.371 68.868 -0.139 0.000 1.254 343 T HN 0.983 nan 8.240 nan 0.000 0.504 344 V N -1.555 118.177 119.914 -0.302 0.000 3.178 344 V HA 0.728 4.848 4.120 -0.000 0.000 0.302 344 V C -1.721 174.129 176.094 -0.406 0.000 1.262 344 V CA -1.093 61.007 62.300 -0.334 0.000 1.030 344 V CB 2.061 33.816 31.823 -0.114 0.000 1.074 344 V HN 1.212 nan 8.190 nan 0.000 0.438 345 H N 2.373 121.464 119.070 0.035 0.000 2.529 345 H HA 0.565 5.121 4.556 -0.000 0.000 0.348 345 H C 0.545 175.913 175.328 0.066 0.000 1.079 345 H CA 0.148 56.217 56.048 0.034 0.000 1.198 345 H CB 2.289 32.069 29.762 0.030 0.000 1.521 345 H HN 0.825 nan 8.280 nan 0.000 0.514 346 V N 1.176 121.202 119.914 0.187 0.000 3.649 346 V HA -0.054 4.066 4.120 -0.000 0.000 0.275 346 V C 2.043 178.235 176.094 0.164 0.000 1.281 346 V CA 0.042 62.462 62.300 0.200 0.000 1.143 346 V CB -0.656 31.254 31.823 0.145 0.000 0.892 346 V HN 0.525 nan 8.190 nan 0.000 0.441 347 L N -0.032 121.264 121.223 0.122 0.000 2.187 347 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 347 L C 2.076 178.988 176.870 0.070 0.000 1.100 347 L CA 2.028 56.915 54.840 0.078 0.000 0.765 347 L CB -2.060 40.025 42.059 0.042 0.000 0.904 347 L HN 0.406 nan 8.230 nan 0.000 0.437 348 E N 1.085 121.330 120.200 0.076 0.000 2.265 348 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 348 E C 0.461 177.090 176.600 0.048 0.000 0.996 348 E CA 0.495 56.928 56.400 0.054 0.000 0.832 348 E CB -0.088 29.643 29.700 0.053 0.000 0.756 348 E HN 0.464 nan 8.360 nan 0.000 0.491 349 K N -0.539 119.904 120.400 0.072 0.000 3.241 349 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 349 K C -0.501 176.096 176.600 -0.006 0.000 1.118 349 K CA 0.251 56.571 56.287 0.054 0.000 0.792 349 K CB -1.315 31.205 32.500 0.034 0.000 1.283 349 K HN 0.319 nan 8.250 nan 0.000 0.480 350 G N -0.463 108.319 108.800 -0.031 0.000 2.975 350 G HA2 0.819 4.779 3.960 -0.000 0.000 0.291 350 G HA3 0.819 4.779 3.960 -0.000 0.000 0.291 350 G C -0.959 173.727 174.900 -0.357 0.000 1.334 350 G CA -0.335 44.682 45.100 -0.137 0.000 0.843 350 G HN 0.419 nan 8.290 nan 0.000 0.548 351 A N -1.397 121.232 122.820 -0.317 0.000 2.246 351 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 351 A C -0.194 177.380 177.584 -0.017 0.000 1.103 351 A CA -0.335 51.484 52.037 -0.363 0.000 0.844 351 A CB 1.002 19.879 19.000 -0.204 0.000 1.136 351 A HN 1.084 nan 8.150 nan 0.000 0.500 352 V N -0.568 119.438 119.914 0.153 0.000 3.103 352 V HA 0.755 4.875 4.120 -0.000 0.000 0.318 352 V C 0.365 176.507 176.094 0.080 0.000 1.114 352 V CA 0.043 62.446 62.300 0.171 0.000 1.020 352 V CB 2.021 33.992 31.823 0.246 0.000 1.085 352 V HN 1.203 nan 8.190 nan 0.000 0.446 353 T N -0.552 114.025 114.554 0.039 0.000 2.906 353 T HA 0.887 5.237 4.350 -0.000 0.000 0.295 353 T C -0.763 173.902 174.700 -0.058 0.000 1.061 353 T CA -0.515 61.574 62.100 -0.020 0.000 1.000 353 T CB 1.747 70.583 68.868 -0.054 0.000 1.103 353 T HN 1.325 nan 8.240 nan 0.000 0.486 354 V N -1.747 118.088 119.914 -0.130 0.000 3.226 354 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 354 V C -1.698 174.210 176.094 -0.310 0.000 1.336 354 V CA -1.136 61.089 62.300 -0.126 0.000 1.066 354 V CB 2.006 33.851 31.823 0.037 0.000 1.087 354 V HN 1.184 nan 8.190 nan 0.000 0.451 355 H N 0.720 119.850 119.070 0.100 0.000 2.768 355 H HA 0.822 5.378 4.556 -0.000 0.000 0.371 355 H C -1.116 174.306 175.328 0.157 0.000 1.151 355 H CA 0.209 56.282 56.048 0.041 0.000 1.165 355 H CB 2.226 31.939 29.762 -0.081 0.000 1.722 355 H HN 0.859 nan 8.280 nan 0.000 0.543 356 F N -0.642 119.461 119.950 0.255 0.000 2.950 356 F HA 0.692 5.219 4.527 -0.000 0.000 0.327 356 F C -0.242 175.727 175.800 0.281 0.000 1.197 356 F CA -0.948 57.188 58.000 0.226 0.000 0.954 356 F CB 1.004 39.997 39.000 -0.011 0.000 1.442 356 F HN 0.507 nan 8.300 nan 0.000 0.509 357 S N -1.131 114.721 115.700 0.254 0.000 3.081 357 S HA 0.923 5.393 4.470 -0.000 0.000 0.316 357 S C -0.941 173.703 174.600 0.073 0.000 1.089 357 S CA -0.336 57.773 58.200 -0.152 0.000 0.897 357 S CB 1.217 63.905 63.200 -0.855 0.000 1.358 357 S HN 1.472 nan 8.310 nan 0.000 0.678 358 T N -0.367 114.134 114.554 -0.088 0.000 0.583 358 T HA 0.225 4.575 4.350 -0.000 0.000 0.773 358 T C 0.485 175.175 174.700 -0.016 0.000 0.994 358 T CA -0.186 61.894 62.100 -0.034 0.000 4.064 358 T CB -1.147 67.738 68.868 0.029 0.000 2.300 358 T HN 1.476 nan 8.240 nan 0.000 0.398 359 A N 2.318 125.134 122.820 -0.007 0.000 1.878 359 A HA 0.432 4.752 4.320 -0.000 0.000 0.213 359 A C 1.546 179.077 177.584 -0.089 0.000 1.192 359 A CA 1.336 53.391 52.037 0.031 0.000 0.619 359 A CB -0.657 18.427 19.000 0.140 0.000 0.837 359 A HN 2.140 nan 8.150 nan 0.000 0.446 360 S N 0.930 116.618 115.700 -0.020 0.000 2.711 360 S HA 0.008 4.478 4.470 -0.000 0.000 0.320 360 S C -0.916 173.588 174.600 -0.159 0.000 1.240 360 S CA 0.026 58.218 58.200 -0.013 0.000 1.034 360 S CB 0.073 63.281 63.200 0.013 0.000 0.741 360 S HN 0.398 nan 8.310 nan 0.000 0.496 361 P HA -0.157 nan 4.420 nan 0.000 0.216 361 P C 0.174 177.427 177.300 -0.078 0.000 1.150 361 P CA 1.557 64.632 63.100 -0.043 0.000 0.843 361 P CB -0.266 31.534 31.700 0.167 0.000 0.787 362 Q N -1.752 118.024 119.800 -0.041 0.000 2.597 362 Q HA 0.686 5.026 4.340 -0.000 0.000 0.227 362 Q C -1.831 174.146 176.000 -0.038 0.000 0.803 362 Q CA -0.798 54.978 55.803 -0.046 0.000 1.030 362 Q CB 0.793 29.512 28.738 -0.033 0.000 1.559 362 Q HN 0.032 nan 8.270 nan 0.000 0.481 363 A N 3.016 125.810 122.820 -0.043 0.000 2.479 363 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 363 A C -1.172 176.342 177.584 -0.117 0.000 1.121 363 A CA -0.841 51.178 52.037 -0.030 0.000 0.743 363 A CB 1.602 20.627 19.000 0.041 0.000 1.323 363 A HN 0.730 nan 8.150 nan 0.000 0.415 364 N N -0.105 118.515 118.700 -0.133 0.000 2.384 364 N HA 0.780 5.520 4.740 -0.000 0.000 0.301 364 N C -1.631 173.761 175.510 -0.196 0.000 1.133 364 N CA -0.058 52.805 53.050 -0.313 0.000 0.853 364 N CB 1.962 40.325 38.487 -0.206 0.000 1.241 364 N HN 0.585 nan 8.380 nan 0.000 0.502 365 F N -1.051 118.854 119.950 -0.075 0.000 2.654 365 F HA 0.540 5.067 4.527 -0.000 0.000 0.308 365 F C -0.657 175.128 175.800 -0.024 0.000 1.108 365 F CA -1.471 56.498 58.000 -0.052 0.000 0.957 365 F CB 0.486 39.437 39.000 -0.082 0.000 1.309 365 F HN 0.262 nan 8.300 nan 0.000 0.446 366 I N 1.153 121.891 120.570 0.281 0.000 2.325 366 I HA 0.767 4.937 4.170 -0.000 0.000 0.291 366 I C -1.249 175.076 176.117 0.346 0.000 1.019 366 I CA -0.988 60.456 61.300 0.241 0.000 1.302 366 I CB 1.420 39.536 38.000 0.194 0.000 1.401 366 I HN 0.431 nan 8.210 nan 0.000 0.485 367 V N 5.808 125.897 119.914 0.292 0.000 2.409 367 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 367 V C 0.501 176.731 176.094 0.227 0.000 1.020 367 V CA -0.360 62.088 62.300 0.247 0.000 0.848 367 V CB 1.472 33.430 31.823 0.226 0.000 0.990 367 V HN 0.982 nan 8.190 nan 0.000 0.430 368 S N 5.119 120.994 115.700 0.291 0.000 2.646 368 S HA 0.781 5.251 4.470 -0.000 0.000 0.276 368 S C -0.703 173.974 174.600 0.129 0.000 1.222 368 S CA -0.654 57.705 58.200 0.264 0.000 1.014 368 S CB 1.818 65.315 63.200 0.495 0.000 0.991 368 S HN 0.624 nan 8.310 nan 0.000 0.533 369 L N 2.117 123.374 121.223 0.057 0.000 2.492 369 L HA 0.478 4.818 4.340 -0.000 0.000 0.258 369 L C 0.110 176.950 176.870 -0.050 0.000 1.028 369 L CA -0.061 54.767 54.840 -0.020 0.000 0.900 369 L CB -0.087 41.918 42.059 -0.091 0.000 1.191 369 L HN 1.094 nan 8.230 nan 0.000 0.459 370 c N 2.518 121.105 118.600 -0.023 0.000 5.885 370 c HA -0.185 4.385 4.570 -0.000 0.000 0.327 370 c C 1.527 175.615 174.090 -0.004 0.000 2.426 370 c CA 1.172 57.486 56.329 -0.024 0.000 2.190 370 c CB -1.483 40.993 42.510 -0.055 0.000 3.229 370 c HN 1.189 nan 8.230 nan 0.000 0.266 371 G N -1.459 107.341 108.800 -0.000 0.000 4.044 371 G HA2 0.240 4.200 3.960 -0.000 0.000 0.189 371 G HA3 0.240 4.200 3.960 -0.000 0.000 0.189 371 G C -0.118 174.774 174.900 -0.012 0.000 0.838 371 G CA 0.879 45.977 45.100 -0.004 0.000 0.876 371 G HN 0.594 nan 8.290 nan 0.000 0.419 372 K N 1.190 121.579 120.400 -0.017 0.000 2.156 372 K HA 0.655 4.975 4.320 -0.000 0.000 0.242 372 K C 0.332 176.936 176.600 0.007 0.000 1.033 372 K CA 0.411 56.690 56.287 -0.013 0.000 0.878 372 K CB 0.389 32.877 32.500 -0.020 0.000 1.057 372 K HN 0.233 nan 8.250 nan 0.000 0.505 373 K N -0.862 119.544 120.400 0.010 0.000 2.305 373 K HA 0.523 4.843 4.320 -0.000 0.000 0.268 373 K C -1.204 175.417 176.600 0.035 0.000 1.034 373 K CA -0.993 55.313 56.287 0.032 0.000 0.879 373 K CB 1.924 34.415 32.500 -0.015 0.000 1.506 373 K HN 0.674 nan 8.250 nan 0.000 0.425 374 T N -0.956 113.626 114.554 0.046 0.000 2.632 374 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 374 T C -1.913 172.796 174.700 0.015 0.000 1.899 374 T CA -0.439 61.676 62.100 0.024 0.000 0.946 374 T CB 1.529 70.413 68.868 0.026 0.000 2.024 374 T HN 0.504 nan 8.240 nan 0.000 0.471 375 T N 0.833 115.364 114.554 -0.037 0.000 2.861 375 T HA 0.694 5.043 4.350 -0.000 0.000 0.287 375 T C -0.740 173.837 174.700 -0.205 0.000 1.003 375 T CA -0.342 61.697 62.100 -0.102 0.000 0.977 375 T CB 0.196 69.005 68.868 -0.098 0.000 0.996 375 T HN 0.821 nan 8.240 nan 0.000 0.448 376 c N 3.816 122.149 118.600 -0.445 0.000 2.595 376 c HA 0.934 5.504 4.570 -0.000 0.000 0.338 376 c C 0.145 173.795 174.090 -0.733 0.000 1.219 376 c CA -0.741 55.234 56.329 -0.590 0.000 1.811 376 c CB 1.318 43.338 42.510 -0.816 0.000 2.313 376 c HN 1.078 nan 8.230 nan 0.000 0.499 377 N N -0.454 117.945 118.700 -0.503 0.000 3.322 377 N HA 0.650 5.390 4.740 -0.000 0.000 0.233 377 N C -1.495 173.881 175.510 -0.223 0.000 1.399 377 N CA 0.207 53.030 53.050 -0.379 0.000 0.894 377 N CB 1.366 39.701 38.487 -0.254 0.000 1.440 377 N HN 1.253 nan 8.380 nan 0.000 0.503 378 A N 0.489 123.220 122.820 -0.147 0.000 2.522 378 A HA 0.429 4.749 4.320 -0.000 0.000 0.291 378 A C -1.500 176.056 177.584 -0.047 0.000 1.039 378 A CA -0.689 51.303 52.037 -0.075 0.000 0.643 378 A CB 0.682 19.659 19.000 -0.038 0.000 1.310 378 A HN 0.727 nan 8.150 nan 0.000 0.436 379 E N -0.280 119.908 120.200 -0.020 0.000 2.392 379 E HA 0.464 4.814 4.350 -0.000 0.000 0.256 379 E C -0.395 176.198 176.600 -0.012 0.000 1.145 379 E CA -0.151 56.243 56.400 -0.009 0.000 0.929 379 E CB 1.007 30.712 29.700 0.008 0.000 0.998 379 E HN 0.777 nan 8.360 nan 0.000 0.442 380 c N 1.713 120.300 118.600 -0.022 0.000 3.235 380 c HA 0.777 5.347 4.570 -0.000 0.000 0.351 380 c C -1.333 172.773 174.090 0.027 0.000 1.520 380 c CA -0.384 55.900 56.329 -0.076 0.000 1.474 380 c CB 1.715 44.025 42.510 -0.333 0.000 2.019 380 c HN 0.902 nan 8.230 nan 0.000 0.446 381 K N 0.632 121.072 120.400 0.066 0.000 2.587 381 K HA 0.613 4.933 4.320 -0.000 0.000 0.276 381 K C -3.076 173.800 176.600 0.460 0.000 0.956 381 K CA -0.893 55.546 56.287 0.254 0.000 0.857 381 K CB 1.865 34.445 32.500 0.133 0.000 1.431 381 K HN 0.279 nan 8.250 nan 0.000 0.420 382 P HA 0.332 nan 4.420 nan 0.000 0.276 382 P C -2.398 175.012 177.300 0.184 0.000 1.244 382 P CA -0.993 62.285 63.100 0.296 0.000 0.801 382 P CB 0.176 31.861 31.700 -0.024 0.000 1.006 383 P HA 0.000 nan 4.420 nan 0.000 0.216 383 P CA 0.000 63.152 63.100 0.086 0.000 0.800 383 P CB 0.000 31.745 31.700 0.075 0.000 0.726