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 2bop_1_A DATA FIRST_RESID 326 DATA SEQUENCE SCFALISGTA NQVKCYRFRV KKNHRHRYEN CTTTWFTVAD NGAERQGQAQ DATA SEQUENCE ILITFGSPSQ RQDFLKHVPL PPGMNISGFT ASLDF 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 326 S HA 0.000 nan 4.470 nan 0.000 0.327 326 S C 0.000 174.772 174.600 0.286 0.000 1.055 326 S CA 0.000 58.309 58.200 0.182 0.000 1.107 326 S CB 0.000 63.269 63.200 0.116 0.000 0.593 327 C N 4.075 123.539 119.300 0.274 0.000 2.285 327 C HA 0.888 5.348 4.460 -0.000 0.000 0.335 327 C C -0.494 174.787 174.990 0.485 0.000 1.267 327 C CA -0.564 58.624 59.018 0.283 0.000 1.762 327 C CB -1.145 26.726 27.740 0.218 0.000 2.365 327 C HN 0.671 nan 8.230 nan 0.000 0.527 328 F N 4.021 124.147 119.950 0.293 0.000 2.685 328 F HA 0.909 5.436 4.527 -0.000 0.000 0.315 328 F C -0.576 175.445 175.800 0.367 0.000 1.126 328 F CA -0.786 57.398 58.000 0.307 0.000 0.950 328 F CB 1.029 40.118 39.000 0.148 0.000 1.360 328 F HN 0.739 nan 8.300 nan 0.000 0.469 329 A N 1.512 124.659 122.820 0.544 0.000 2.498 329 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 329 A C -2.369 175.455 177.584 0.401 0.000 1.075 329 A CA -0.756 51.495 52.037 0.357 0.000 0.714 329 A CB 1.781 20.940 19.000 0.265 0.000 1.299 329 A HN 0.798 nan 8.150 nan 0.000 0.407 330 L N 1.661 123.093 121.223 0.348 0.000 2.305 330 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 330 L C -0.919 175.993 176.870 0.071 0.000 1.013 330 L CA -0.239 54.747 54.840 0.243 0.000 0.819 330 L CB 0.976 43.243 42.059 0.348 0.000 1.227 330 L HN 0.591 nan 8.230 nan 0.000 0.417 331 I N 3.108 123.654 120.570 -0.041 0.000 2.404 331 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 331 I C -0.128 175.850 176.117 -0.231 0.000 0.992 331 I CA 0.092 61.306 61.300 -0.142 0.000 1.149 331 I CB 1.962 39.845 38.000 -0.196 0.000 1.315 331 I HN 0.675 nan 8.210 nan 0.000 0.446 332 S N 3.400 118.968 115.700 -0.220 0.000 2.568 332 S HA 1.017 5.487 4.470 -0.000 0.000 0.293 332 S C -0.350 174.125 174.600 -0.208 0.000 1.089 332 S CA -0.486 57.571 58.200 -0.237 0.000 0.945 332 S CB 2.274 65.363 63.200 -0.186 0.000 1.077 332 S HN 0.991 nan 8.310 nan 0.000 0.485 333 G N 0.600 109.284 108.800 -0.193 0.000 2.435 333 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 333 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 333 G C -0.408 174.432 174.900 -0.100 0.000 1.240 333 G CA -0.014 45.007 45.100 -0.132 0.000 0.872 333 G HN 1.308 nan 8.290 nan 0.000 0.480 334 T N -1.226 113.295 114.554 -0.054 0.000 2.860 334 T HA 0.518 4.868 4.350 -0.000 0.000 0.299 334 T C 1.826 176.515 174.700 -0.019 0.000 1.045 334 T CA 1.090 63.184 62.100 -0.009 0.000 1.071 334 T CB 1.305 70.180 68.868 0.012 0.000 0.985 334 T HN 1.733 nan 8.240 nan 0.000 0.537 335 A N 1.929 124.780 122.820 0.052 0.000 1.883 335 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 335 A C 2.333 179.937 177.584 0.032 0.000 1.186 335 A CA 2.148 54.217 52.037 0.052 0.000 0.624 335 A CB -1.500 17.648 19.000 0.246 0.000 0.822 335 A HN 0.953 nan 8.150 nan 0.000 0.444 336 N N -0.756 117.970 118.700 0.043 0.000 2.142 336 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 336 N C 1.921 177.451 175.510 0.032 0.000 1.023 336 N CA 1.825 54.896 53.050 0.035 0.000 0.852 336 N CB -0.305 38.200 38.487 0.029 0.000 0.998 336 N HN 0.629 nan 8.380 nan 0.000 0.424 337 Q N -0.472 119.341 119.800 0.021 0.000 2.030 337 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 337 Q C 1.837 177.863 176.000 0.043 0.000 0.986 337 Q CA 1.779 57.597 55.803 0.025 0.000 0.843 337 Q CB -0.037 28.695 28.738 -0.010 0.000 0.904 337 Q HN 0.242 nan 8.270 nan 0.000 0.420 338 V N 0.922 120.829 119.914 -0.012 0.000 2.515 338 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 338 V C 2.267 178.410 176.094 0.081 0.000 1.058 338 V CA 1.763 64.055 62.300 -0.014 0.000 1.064 338 V CB -0.505 31.230 31.823 -0.147 0.000 0.675 338 V HN 0.352 nan 8.190 nan 0.000 0.461 339 K N -0.439 119.998 120.400 0.061 0.000 2.026 339 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 339 K C 2.220 178.905 176.600 0.142 0.000 1.048 339 K CA 2.191 58.533 56.287 0.091 0.000 0.929 339 K CB -0.369 32.168 32.500 0.062 0.000 0.713 339 K HN 0.513 nan 8.250 nan 0.000 0.439 340 C N 0.228 119.604 119.300 0.127 0.000 2.440 340 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 340 C C 2.509 177.634 174.990 0.224 0.000 1.295 340 C CA 0.400 59.505 59.018 0.144 0.000 1.738 340 C CB -1.077 26.712 27.740 0.082 0.000 1.987 340 C HN 0.576 nan 8.230 nan 0.000 0.492 341 Y N 2.160 122.511 120.300 0.086 0.000 2.128 341 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 341 Y C 2.791 178.746 175.900 0.091 0.000 1.154 341 Y CA 2.210 60.356 58.100 0.077 0.000 1.149 341 Y CB -0.533 37.947 38.460 0.034 0.000 0.976 341 Y HN 0.213 nan 8.280 nan 0.000 0.505 342 R N -0.548 120.081 120.500 0.215 0.000 2.083 342 R HA -0.252 4.088 4.340 -0.000 0.000 0.237 342 R C 2.243 178.586 176.300 0.072 0.000 1.137 342 R CA 1.934 58.089 56.100 0.091 0.000 0.951 342 R CB -0.958 29.420 30.300 0.131 0.000 0.851 342 R HN 0.451 nan 8.270 nan 0.000 0.434 343 F N 1.458 121.416 119.950 0.013 0.000 2.043 343 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 343 F C 2.258 178.059 175.800 0.003 0.000 1.121 343 F CA 2.104 60.116 58.000 0.019 0.000 1.199 343 F CB -0.182 38.834 39.000 0.026 0.000 0.968 343 F HN -0.021 nan 8.300 nan 0.000 0.478 344 R N -0.519 120.024 120.500 0.072 0.000 2.092 344 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 344 R C 2.194 178.453 176.300 -0.068 0.000 1.119 344 R CA 1.324 57.403 56.100 -0.036 0.000 0.970 344 R CB -0.873 29.455 30.300 0.047 0.000 0.864 344 R HN 0.268 nan 8.270 nan 0.000 0.440 345 V N 1.599 121.438 119.914 -0.125 0.000 2.343 345 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 345 V C 2.393 178.575 176.094 0.147 0.000 1.051 345 V CA 1.747 64.027 62.300 -0.033 0.000 1.036 345 V CB -0.338 31.296 31.823 -0.315 0.000 0.654 345 V HN 0.282 nan 8.190 nan 0.000 0.451 346 K N -0.192 120.249 120.400 0.070 0.000 2.097 346 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 346 K C 2.286 178.883 176.600 -0.005 0.000 1.050 346 K CA 1.556 57.924 56.287 0.136 0.000 0.938 346 K CB -0.107 32.419 32.500 0.043 0.000 0.718 346 K HN 0.340 nan 8.250 nan 0.000 0.442 347 K N -0.157 120.151 120.400 -0.154 0.000 2.062 347 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 347 K C 1.246 177.768 176.600 -0.129 0.000 1.051 347 K CA 1.332 57.490 56.287 -0.216 0.000 0.941 347 K CB 0.188 32.459 32.500 -0.381 0.000 0.719 347 K HN 0.158 nan 8.250 nan 0.000 0.440 348 N N -0.879 117.742 118.700 -0.131 0.000 2.348 348 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 348 N C 0.077 175.392 175.510 -0.324 0.000 1.094 348 N CA 0.521 53.400 53.050 -0.285 0.000 0.885 348 N CB 0.650 38.869 38.487 -0.446 0.000 1.065 348 N HN 0.244 nan 8.380 nan 0.000 0.472 349 H N -0.361 118.774 119.070 0.109 0.000 2.562 349 H HA 0.279 4.835 4.556 -0.000 0.000 0.249 349 H C 0.877 176.324 175.328 0.198 0.000 1.195 349 H CA -0.166 55.956 56.048 0.123 0.000 0.938 349 H CB 1.306 31.081 29.762 0.023 0.000 1.891 349 H HN -0.053 nan 8.280 nan 0.000 0.595 350 R N 1.492 122.160 120.500 0.280 0.000 2.120 350 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 350 R C 1.977 178.225 176.300 -0.087 0.000 1.123 350 R CA 1.478 57.617 56.100 0.064 0.000 0.975 350 R CB -0.381 29.932 30.300 0.023 0.000 0.866 350 R HN 0.485 nan 8.270 nan 0.000 0.446 351 H N -1.405 117.657 119.070 -0.014 0.000 2.555 351 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 351 H C 0.749 176.127 175.328 0.083 0.000 0.988 351 H CA 0.513 56.555 56.048 -0.011 0.000 1.178 351 H CB -0.150 29.616 29.762 0.006 0.000 1.373 351 H HN 0.189 nan 8.280 nan 0.000 0.588 352 R N 0.271 120.659 120.500 -0.188 0.000 2.310 352 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 352 R C -0.392 176.225 176.300 0.528 0.000 0.933 352 R CA 0.081 56.266 56.100 0.141 0.000 1.054 352 R CB 0.156 30.561 30.300 0.174 0.000 0.985 352 R HN 0.428 nan 8.270 nan 0.000 0.489 353 Y N -3.478 116.942 120.300 0.199 0.000 2.638 353 Y HA 0.369 4.919 4.550 -0.000 0.000 0.335 353 Y C 0.518 176.372 175.900 -0.077 0.000 1.155 353 Y CA -1.461 56.635 58.100 -0.007 0.000 1.046 353 Y CB 1.095 39.410 38.460 -0.240 0.000 1.303 353 Y HN -0.282 nan 8.280 nan 0.000 0.460 354 E N 1.386 121.500 120.200 -0.143 0.000 2.021 354 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 354 E C -0.431 176.106 176.600 -0.106 0.000 0.971 354 E CA 1.130 57.448 56.400 -0.136 0.000 0.825 354 E CB 0.148 29.804 29.700 -0.073 0.000 0.788 354 E HN 0.686 nan 8.360 nan 0.000 0.460 355 N N -1.388 117.336 118.700 0.041 0.000 2.571 355 N HA 0.367 5.107 4.740 -0.000 0.000 0.273 355 N C -1.688 173.933 175.510 0.184 0.000 1.340 355 N CA -0.489 52.635 53.050 0.123 0.000 0.789 355 N CB 1.757 40.255 38.487 0.018 0.000 1.514 355 N HN 0.280 nan 8.380 nan 0.000 0.499 356 C N -0.077 119.318 119.300 0.157 0.000 3.173 356 C HA 0.766 5.226 4.460 -0.000 0.000 0.310 356 C C -0.016 175.010 174.990 0.061 0.000 1.306 356 C CA -0.256 58.785 59.018 0.039 0.000 1.426 356 C CB 0.937 28.661 27.740 -0.026 0.000 1.800 356 C HN 0.872 nan 8.230 nan 0.000 0.470 357 T N 0.728 115.324 114.554 0.069 0.000 2.948 357 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 357 T C 0.426 175.199 174.700 0.121 0.000 1.019 357 T CA 0.308 62.474 62.100 0.111 0.000 1.013 357 T CB 1.116 70.101 68.868 0.196 0.000 1.117 357 T HN 1.187 nan 8.240 nan 0.000 0.533 358 T N -0.028 114.607 114.554 0.135 0.000 2.680 358 T HA 0.289 4.639 4.350 -0.000 0.000 0.314 358 T C 0.284 175.081 174.700 0.162 0.000 1.045 358 T CA -0.534 61.646 62.100 0.134 0.000 1.025 358 T CB -0.468 68.475 68.868 0.125 0.000 1.000 358 T HN 0.730 nan 8.240 nan 0.000 0.535 359 T N 2.688 117.296 114.554 0.090 0.000 2.817 359 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 359 T C -0.223 174.506 174.700 0.047 0.000 0.964 359 T CA -0.621 61.443 62.100 -0.061 0.000 1.085 359 T CB 0.004 68.816 68.868 -0.095 0.000 0.921 359 T HN 0.722 nan 8.240 nan 0.000 0.502 360 W N 2.083 123.255 121.300 -0.212 0.000 2.992 360 W HA 0.777 5.437 4.660 -0.000 0.000 0.342 360 W C -2.155 174.155 176.519 -0.349 0.000 1.176 360 W CA -1.675 55.595 57.345 -0.126 0.000 1.118 360 W CB 0.634 30.074 29.460 -0.033 0.000 1.457 360 W HN 0.401 nan 8.180 nan 0.000 0.573 361 F N 0.064 120.240 119.950 0.376 0.000 2.629 361 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 361 F C 0.408 176.398 175.800 0.316 0.000 1.081 361 F CA -1.064 57.065 58.000 0.216 0.000 0.954 361 F CB 2.017 41.082 39.000 0.108 0.000 1.337 361 F HN 0.031 nan 8.300 nan 0.000 0.474 362 T N 2.712 117.521 114.554 0.425 0.000 2.832 362 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 362 T C -0.171 174.657 174.700 0.213 0.000 0.968 362 T CA -0.552 61.718 62.100 0.283 0.000 1.107 362 T CB 0.738 69.734 68.868 0.212 0.000 0.916 362 T HN 0.514 nan 8.240 nan 0.000 0.517 363 V N 1.558 121.560 119.914 0.146 0.000 2.953 363 V HA 0.887 5.007 4.120 -0.000 0.000 0.304 363 V C 0.378 176.508 176.094 0.061 0.000 1.073 363 V CA -0.764 61.588 62.300 0.087 0.000 1.064 363 V CB 0.584 32.443 31.823 0.060 0.000 1.047 363 V HN 1.010 nan 8.190 nan 0.000 0.478 364 A N 2.334 125.174 122.820 0.033 0.000 3.200 364 A HA 0.645 4.965 4.320 -0.000 0.000 0.208 364 A C 0.898 178.491 177.584 0.016 0.000 1.360 364 A CA 0.214 52.266 52.037 0.025 0.000 0.892 364 A CB 0.531 19.541 19.000 0.018 0.000 1.600 364 A HN 1.019 nan 8.150 nan 0.000 0.501 365 D N -1.158 119.248 120.400 0.011 0.000 2.366 365 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 365 D C -0.363 175.938 176.300 0.003 0.000 1.022 365 D CA 0.361 54.365 54.000 0.008 0.000 0.868 365 D CB -0.360 40.445 40.800 0.009 0.000 0.953 365 D HN 0.433 nan 8.370 nan 0.000 0.514 366 N N -0.067 118.632 118.700 -0.001 0.000 2.284 366 N HA 0.502 5.242 4.740 -0.000 0.000 0.300 366 N C 0.745 176.249 175.510 -0.010 0.000 1.047 366 N CA -0.338 52.709 53.050 -0.005 0.000 0.821 366 N CB 2.327 40.811 38.487 -0.005 0.000 1.337 366 N HN 0.061 nan 8.380 nan 0.000 0.482 367 G N 1.606 110.400 108.800 -0.010 0.000 2.684 367 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.342 367 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.342 367 G C 0.561 175.449 174.900 -0.020 0.000 1.316 367 G CA 0.687 45.779 45.100 -0.014 0.000 0.994 367 G HN 0.865 nan 8.290 nan 0.000 0.541 368 A N 0.294 123.096 122.820 -0.031 0.000 2.462 368 A HA 0.529 4.849 4.320 -0.000 0.000 0.261 368 A C 0.735 178.277 177.584 -0.070 0.000 1.323 368 A CA 0.795 52.803 52.037 -0.048 0.000 0.913 368 A CB -0.164 18.803 19.000 -0.054 0.000 1.028 368 A HN 0.581 nan 8.150 nan 0.000 0.511 369 E N 1.332 121.502 120.200 -0.051 0.000 2.414 369 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 369 E C -0.104 176.459 176.600 -0.061 0.000 1.000 369 E CA 0.163 56.531 56.400 -0.055 0.000 0.914 369 E CB 0.560 30.244 29.700 -0.026 0.000 0.948 369 E HN 0.303 nan 8.360 nan 0.000 0.444 370 R N 2.210 122.656 120.500 -0.091 0.000 2.787 370 R HA 0.316 4.656 4.340 -0.000 0.000 0.271 370 R C -0.475 175.840 176.300 0.024 0.000 0.993 370 R CA -0.714 55.352 56.100 -0.056 0.000 0.993 370 R CB 1.184 31.336 30.300 -0.246 0.000 1.155 370 R HN 0.554 nan 8.270 nan 0.000 0.486 371 Q N 0.139 119.992 119.800 0.089 0.000 2.337 371 Q HA 0.647 4.987 4.340 -0.000 0.000 0.266 371 Q C 0.164 176.243 176.000 0.131 0.000 1.023 371 Q CA -0.799 55.058 55.803 0.089 0.000 0.829 371 Q CB 2.227 31.010 28.738 0.075 0.000 1.306 371 Q HN 0.826 nan 8.270 nan 0.000 0.449 372 G N 1.607 110.468 108.800 0.101 0.000 2.660 372 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 372 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 372 G C -0.913 174.054 174.900 0.111 0.000 1.345 372 G CA -0.788 44.363 45.100 0.085 0.000 0.877 372 G HN 0.607 nan 8.290 nan 0.000 0.549 373 Q N -0.205 119.617 119.800 0.037 0.000 2.256 373 Q HA 0.621 4.961 4.340 -0.000 0.000 0.232 373 Q C 0.844 176.744 176.000 -0.166 0.000 0.965 373 Q CA -0.169 55.624 55.803 -0.015 0.000 0.908 373 Q CB 1.397 30.092 28.738 -0.071 0.000 1.209 373 Q HN 1.338 nan 8.270 nan 0.000 0.489 374 A N 1.864 124.493 122.820 -0.318 0.000 2.483 374 A HA 0.139 4.459 4.320 -0.000 0.000 0.238 374 A C -0.430 176.753 177.584 -0.668 0.000 1.070 374 A CA 0.031 51.575 52.037 -0.823 0.000 0.770 374 A CB 0.364 18.973 19.000 -0.652 0.000 1.008 374 A HN 0.557 nan 8.150 nan 0.000 0.497 375 Q N 0.203 119.441 119.800 -0.937 0.000 2.423 375 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 375 Q C -0.902 174.517 176.000 -0.969 0.000 1.097 375 Q CA -0.444 54.774 55.803 -0.975 0.000 0.809 375 Q CB 2.197 29.977 28.738 -1.596 0.000 1.391 375 Q HN 0.826 nan 8.270 nan 0.000 0.428 376 I N -1.735 118.503 120.570 -0.553 0.000 2.785 376 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 376 I C -1.105 174.989 176.117 -0.039 0.000 1.069 376 I CA -1.274 59.869 61.300 -0.262 0.000 1.045 376 I CB 2.014 39.963 38.000 -0.084 0.000 1.236 376 I HN 0.469 nan 8.210 nan 0.000 0.429 377 L N 5.563 126.900 121.223 0.190 0.000 2.307 377 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 377 L C -0.920 175.983 176.870 0.054 0.000 1.023 377 L CA -0.572 54.388 54.840 0.201 0.000 0.810 377 L CB 1.375 43.587 42.059 0.254 0.000 1.231 377 L HN 0.573 nan 8.230 nan 0.000 0.423 378 I N 3.753 124.324 120.570 0.001 0.000 2.406 378 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 378 I C 0.015 175.933 176.117 -0.332 0.000 0.999 378 I CA -0.481 60.671 61.300 -0.246 0.000 1.124 378 I CB 2.103 39.841 38.000 -0.436 0.000 1.289 378 I HN 0.575 nan 8.210 nan 0.000 0.441 379 T N 2.213 116.533 114.554 -0.390 0.000 2.943 379 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 379 T C -0.641 173.628 174.700 -0.717 0.000 1.015 379 T CA -0.531 61.392 62.100 -0.296 0.000 1.042 379 T CB 1.612 70.427 68.868 -0.088 0.000 1.055 379 T HN 0.182 nan 8.240 nan 0.000 0.500 380 F N -0.732 119.272 119.950 0.090 0.000 2.561 380 F HA 0.645 5.172 4.527 -0.000 0.000 0.321 380 F C 1.507 177.343 175.800 0.059 0.000 1.065 380 F CA -1.088 56.950 58.000 0.064 0.000 0.934 380 F CB 1.672 40.695 39.000 0.038 0.000 1.215 380 F HN 0.774 nan 8.300 nan 0.000 0.471 381 G N 0.071 108.999 108.800 0.212 0.000 2.421 381 G HA2 0.205 4.165 3.960 -0.000 0.000 0.217 381 G HA3 0.205 4.165 3.960 -0.000 0.000 0.217 381 G C 0.050 175.031 174.900 0.134 0.000 1.143 381 G CA 0.955 46.132 45.100 0.129 0.000 0.784 381 G HN 0.662 nan 8.290 nan 0.000 0.541 382 S N -2.087 113.709 115.700 0.161 0.000 2.615 382 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 382 S C -2.733 171.920 174.600 0.089 0.000 1.161 382 S CA -0.925 57.340 58.200 0.109 0.000 0.817 382 S CB 1.754 64.999 63.200 0.075 0.000 1.131 382 S HN -0.137 nan 8.310 nan 0.000 0.467 383 P HA -0.047 nan 4.420 nan 0.000 0.219 383 P C 1.811 179.083 177.300 -0.047 0.000 1.150 383 P CA 1.785 64.870 63.100 -0.025 0.000 0.814 383 P CB -0.146 31.542 31.700 -0.021 0.000 0.787 384 S N -0.070 115.627 115.700 -0.004 0.000 2.359 384 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 384 S C 2.208 176.817 174.600 0.014 0.000 1.035 384 S CA 1.311 59.514 58.200 0.005 0.000 1.018 384 S CB -1.592 61.621 63.200 0.022 0.000 0.876 384 S HN 0.150 nan 8.310 nan 0.000 0.448 385 Q N 1.320 121.151 119.800 0.051 0.000 2.133 385 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 385 Q C 2.485 178.486 176.000 0.001 0.000 0.991 385 Q CA 1.777 57.645 55.803 0.109 0.000 0.867 385 Q CB -0.177 28.689 28.738 0.213 0.000 0.911 385 Q HN 0.713 nan 8.270 nan 0.000 0.417 386 R N -0.167 120.145 120.500 -0.313 0.000 2.066 386 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 386 R C 2.273 178.362 176.300 -0.352 0.000 1.131 386 R CA 1.847 57.410 56.100 -0.894 0.000 0.955 386 R CB -0.048 29.676 30.300 -0.959 0.000 0.851 386 R HN 0.382 nan 8.270 nan 0.000 0.432 387 Q N 0.072 119.768 119.800 -0.173 0.000 2.135 387 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 387 Q C 1.682 177.694 176.000 0.020 0.000 0.981 387 Q CA 1.842 57.605 55.803 -0.067 0.000 0.856 387 Q CB -0.169 28.544 28.738 -0.041 0.000 0.902 387 Q HN 0.406 nan 8.270 nan 0.000 0.425 388 D N 0.035 120.483 120.400 0.079 0.000 2.104 388 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 388 D C 1.476 177.934 176.300 0.262 0.000 0.994 388 D CA 0.990 55.113 54.000 0.204 0.000 0.830 388 D CB -0.175 40.721 40.800 0.160 0.000 0.959 388 D HN 0.174 nan 8.370 nan 0.000 0.452 389 F N 0.700 120.674 119.950 0.040 0.000 2.043 389 F HA -0.153 4.374 4.527 0.000 0.000 0.297 389 F C 2.151 177.930 175.800 -0.034 0.000 1.121 389 F CA 1.462 59.483 58.000 0.036 0.000 1.199 389 F CB -0.325 38.736 39.000 0.103 0.000 0.968 389 F HN 0.003 nan 8.300 nan 0.000 0.478 390 L N -0.177 121.133 121.223 0.145 0.000 2.127 390 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 390 L C 2.324 179.128 176.870 -0.109 0.000 1.089 390 L CA 1.634 56.490 54.840 0.027 0.000 0.757 390 L CB -0.598 41.453 42.059 -0.013 0.000 0.899 390 L HN 0.161 nan 8.230 nan 0.000 0.434 391 K N -1.561 118.747 120.400 -0.155 0.000 2.167 391 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 391 K C 1.900 178.102 176.600 -0.663 0.000 1.052 391 K CA 0.734 56.805 56.287 -0.359 0.000 0.956 391 K CB 0.108 32.400 32.500 -0.347 0.000 0.735 391 K HN 0.401 nan 8.250 nan 0.000 0.451 392 H N -1.054 117.946 119.070 -0.115 0.000 2.615 392 H HA 0.151 4.707 4.556 -0.000 0.000 0.275 392 H C 0.072 175.244 175.328 -0.260 0.000 0.981 392 H CA 0.217 56.190 56.048 -0.125 0.000 1.252 392 H CB 0.651 30.378 29.762 -0.059 0.000 1.447 392 H HN -0.150 nan 8.280 nan 0.000 0.498 393 V N 5.839 125.470 119.914 -0.472 0.000 2.406 393 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 393 V C -1.724 174.160 176.094 -0.350 0.000 1.043 393 V CA -1.438 60.432 62.300 -0.716 0.000 0.915 393 V CB 1.642 32.659 31.823 -1.343 0.000 0.988 393 V HN 0.154 nan 8.190 nan 0.000 0.466 394 P HA 0.292 nan 4.420 nan 0.000 0.274 394 P C -1.050 176.268 177.300 0.030 0.000 1.231 394 P CA -0.491 62.571 63.100 -0.063 0.000 0.790 394 P CB 1.581 33.272 31.700 -0.015 0.000 0.951 395 L N 4.676 125.921 121.223 0.036 0.000 2.319 395 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 395 L C -2.403 174.487 176.870 0.033 0.000 1.005 395 L CA -2.333 52.543 54.840 0.060 0.000 0.828 395 L CB 0.843 42.906 42.059 0.005 0.000 1.227 395 L HN 0.231 nan 8.230 nan 0.000 0.415 396 P HA 0.199 nan 4.420 nan 0.000 0.268 396 P C -2.643 174.653 177.300 -0.006 0.000 1.208 396 P CA -0.823 62.297 63.100 0.033 0.000 0.777 396 P CB -0.413 31.319 31.700 0.053 0.000 0.875 397 P HA 0.047 nan 4.420 nan 0.000 0.268 397 P C 0.786 178.073 177.300 -0.021 0.000 1.204 397 P CA 0.671 63.764 63.100 -0.013 0.000 0.768 397 P CB 0.391 32.088 31.700 -0.005 0.000 0.842 398 G N 1.804 110.587 108.800 -0.029 0.000 2.176 398 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 398 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 398 G C 0.161 175.027 174.900 -0.055 0.000 0.979 398 G CA -0.012 45.068 45.100 -0.034 0.000 0.641 398 G HN 0.480 nan 8.290 nan 0.000 0.530 399 M N 0.202 119.759 119.600 -0.073 0.000 2.444 399 M HA 0.453 4.933 4.480 -0.000 0.000 0.319 399 M C 0.145 176.382 176.300 -0.105 0.000 1.183 399 M CA -0.657 54.571 55.300 -0.120 0.000 1.032 399 M CB 1.478 33.966 32.600 -0.187 0.000 1.569 399 M HN 0.180 nan 8.290 nan 0.000 0.468 400 N N 1.421 120.051 118.700 -0.117 0.000 2.262 400 N HA 0.633 5.373 4.740 -0.000 0.000 0.295 400 N C -2.137 173.320 175.510 -0.087 0.000 1.161 400 N CA -0.482 52.516 53.050 -0.087 0.000 0.767 400 N CB 2.617 41.063 38.487 -0.067 0.000 1.499 400 N HN 0.751 nan 8.380 nan 0.000 0.476 401 I N 0.898 121.433 120.570 -0.058 0.000 2.545 401 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 401 I C -0.993 175.095 176.117 -0.048 0.000 1.040 401 I CA -0.263 61.018 61.300 -0.032 0.000 1.068 401 I CB 1.659 39.664 38.000 0.007 0.000 1.251 401 I HN 0.350 nan 8.210 nan 0.000 0.424 402 S N 4.002 119.680 115.700 -0.037 0.000 2.542 402 S HA 0.825 5.295 4.470 -0.000 0.000 0.293 402 S C -0.417 174.030 174.600 -0.254 0.000 1.089 402 S CA -0.641 57.454 58.200 -0.176 0.000 0.961 402 S CB 1.913 65.007 63.200 -0.176 0.000 1.062 402 S HN 0.837 nan 8.310 nan 0.000 0.483 403 G N 1.202 109.716 108.800 -0.477 0.000 2.513 403 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 403 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 403 G C -1.462 172.995 174.900 -0.739 0.000 1.277 403 G CA -0.450 44.399 45.100 -0.418 0.000 0.955 403 G HN 0.427 nan 8.290 nan 0.000 0.484 404 F N -0.166 119.467 119.950 -0.528 0.000 2.620 404 F HA 0.705 5.232 4.527 -0.000 0.000 0.320 404 F C 0.344 175.824 175.800 -0.532 0.000 1.069 404 F CA -0.777 56.854 58.000 -0.614 0.000 0.953 404 F CB 2.913 41.311 39.000 -1.003 0.000 1.322 404 F HN 0.309 nan 8.300 nan 0.000 0.479 405 T N 1.325 115.845 114.554 -0.057 0.000 2.881 405 T HA 0.752 5.102 4.350 -0.000 0.000 0.290 405 T C -1.112 173.680 174.700 0.153 0.000 1.000 405 T CA -0.694 61.436 62.100 0.051 0.000 0.978 405 T CB 1.528 70.417 68.868 0.035 0.000 0.997 405 T HN 0.763 nan 8.240 nan 0.000 0.443 406 A N 2.358 125.324 122.820 0.243 0.000 2.330 406 A HA 0.779 5.099 4.320 -0.000 0.000 0.313 406 A C -0.084 177.569 177.584 0.116 0.000 1.124 406 A CA -0.711 51.460 52.037 0.223 0.000 0.774 406 A CB 1.137 20.355 19.000 0.363 0.000 1.198 406 A HN 0.664 nan 8.150 nan 0.000 0.465 407 S N 1.211 116.950 115.700 0.066 0.000 2.508 407 S HA 0.457 4.927 4.470 -0.000 0.000 0.284 407 S C -0.142 174.449 174.600 -0.015 0.000 1.192 407 S CA -0.422 57.796 58.200 0.029 0.000 1.070 407 S CB 1.030 64.246 63.200 0.026 0.000 1.004 407 S HN 0.724 nan 8.310 nan 0.000 0.493 408 L N 3.250 124.454 121.223 -0.032 0.000 2.462 408 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 408 L C 0.636 177.462 176.870 -0.074 0.000 1.166 408 L CA 0.637 55.425 54.840 -0.085 0.000 0.880 408 L CB 0.359 42.377 42.059 -0.067 0.000 1.142 408 L HN 0.609 nan 8.230 nan 0.000 0.473 409 D N 4.285 124.596 120.400 -0.147 0.000 2.269 409 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 409 D C -0.135 176.208 176.300 0.072 0.000 0.962 409 D CA 1.334 55.307 54.000 -0.045 0.000 0.884 409 D CB 0.249 41.027 40.800 -0.037 0.000 1.023 409 D HN 0.437 nan 8.370 nan 0.000 0.484 410 F N 0.000 119.947 119.950 -0.006 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 410 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 410 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574