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 3aji_1_B DATA FIRST_RESID 336 DATA SEQUENCE MDRRQKRLIF STITSKMNLS EEVDLEDYVA RPDKISGADI NSICQESGML DATA SEQUENCE AVRENRYIVL AKDFEKAYKT VIK 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 336 M HA 0.000 nan 4.480 nan 0.000 0.000 336 M C 0.000 176.330 176.300 0.050 0.000 0.000 336 M CA 0.000 55.325 55.300 0.043 0.000 0.000 336 M CB 0.000 32.622 32.600 0.037 0.000 0.000 337 D N 1.361 121.785 120.400 0.041 0.000 2.583 337 D HA 0.003 4.643 4.640 -0.000 0.000 0.232 337 D C 0.648 176.979 176.300 0.052 0.000 1.128 337 D CA 0.708 54.731 54.000 0.039 0.000 0.859 337 D CB 1.052 41.871 40.800 0.031 0.000 1.169 337 D HN 0.671 nan 8.370 nan 0.000 0.481 338 R N 3.676 124.204 120.500 0.047 0.000 2.096 338 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 338 R C 2.340 178.673 176.300 0.056 0.000 1.127 338 R CA 1.158 57.291 56.100 0.053 0.000 0.968 338 R CB 0.069 30.389 30.300 0.033 0.000 0.861 338 R HN 0.471 nan 8.270 nan 0.000 0.440 339 R N -0.040 120.485 120.500 0.041 0.000 2.075 339 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 339 R C 2.289 178.619 176.300 0.050 0.000 1.126 339 R CA 1.931 58.054 56.100 0.038 0.000 0.963 339 R CB -0.094 30.221 30.300 0.026 0.000 0.858 339 R HN 0.175 nan 8.270 nan 0.000 0.435 340 Q N 1.026 120.856 119.800 0.050 0.000 2.016 340 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 340 Q C 1.874 177.919 176.000 0.075 0.000 0.978 340 Q CA 2.037 57.870 55.803 0.049 0.000 0.833 340 Q CB -0.125 28.635 28.738 0.037 0.000 0.895 340 Q HN 0.181 nan 8.270 nan 0.000 0.427 341 K N -0.125 120.337 120.400 0.103 0.000 2.059 341 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 341 K C 2.290 179.059 176.600 0.281 0.000 1.050 341 K CA 1.814 58.209 56.287 0.182 0.000 0.927 341 K CB -0.233 32.393 32.500 0.209 0.000 0.714 341 K HN 0.190 nan 8.250 nan 0.000 0.447 342 R N 0.766 121.381 120.500 0.193 0.000 2.092 342 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 342 R C 2.451 178.846 176.300 0.158 0.000 1.119 342 R CA 1.038 57.242 56.100 0.174 0.000 0.970 342 R CB -0.248 30.095 30.300 0.072 0.000 0.864 342 R HN 0.326 nan 8.270 nan 0.000 0.440 343 L N 0.833 122.118 121.223 0.105 0.000 2.083 343 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 343 L C 2.089 179.004 176.870 0.075 0.000 1.083 343 L CA 1.451 56.335 54.840 0.073 0.000 0.752 343 L CB -0.170 41.918 42.059 0.048 0.000 0.899 343 L HN 0.303 nan 8.230 nan 0.000 0.433 344 I N -1.046 119.566 120.570 0.070 0.000 2.163 344 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 344 I C 2.309 178.441 176.117 0.025 0.000 1.081 344 I CA 1.370 62.674 61.300 0.006 0.000 1.353 344 I CB -0.396 37.567 38.000 -0.062 0.000 1.054 344 I HN 0.098 nan 8.210 nan 0.000 0.407 345 F N 1.379 121.350 119.950 0.036 0.000 2.091 345 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 345 F C 2.959 178.768 175.800 0.015 0.000 1.103 345 F CA 2.139 60.159 58.000 0.035 0.000 1.228 345 F CB -0.530 38.486 39.000 0.027 0.000 0.984 345 F HN 0.152 nan 8.300 nan 0.000 0.477 346 S N -1.583 114.238 115.700 0.202 0.000 2.406 346 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 346 S C 1.862 176.509 174.600 0.078 0.000 1.020 346 S CA 1.438 59.705 58.200 0.111 0.000 0.965 346 S CB -0.982 62.258 63.200 0.067 0.000 0.798 346 S HN 0.317 nan 8.310 nan 0.000 0.488 347 T N 3.040 117.633 114.554 0.065 0.000 2.737 347 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 347 T C 1.729 176.454 174.700 0.040 0.000 1.038 347 T CA 1.200 63.324 62.100 0.041 0.000 1.144 347 T CB -0.402 68.481 68.868 0.026 0.000 0.866 347 T HN 0.329 nan 8.240 nan 0.000 0.434 348 I N 2.443 123.038 120.570 0.042 0.000 2.163 348 I HA -0.131 4.039 4.170 -0.000 0.000 0.240 348 I C 2.460 178.619 176.117 0.069 0.000 1.081 348 I CA 2.011 63.335 61.300 0.039 0.000 1.353 348 I CB -1.297 36.711 38.000 0.013 0.000 1.054 348 I HN 0.364 nan 8.210 nan 0.000 0.407 349 T N -0.839 113.781 114.554 0.110 0.000 3.077 349 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 349 T C 1.963 176.708 174.700 0.075 0.000 1.146 349 T CA 1.153 63.327 62.100 0.124 0.000 1.091 349 T CB -1.028 67.932 68.868 0.153 0.000 0.892 349 T HN 0.547 nan 8.240 nan 0.000 0.533 350 S N 0.984 116.719 115.700 0.058 0.000 2.440 350 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 350 S C 1.625 176.245 174.600 0.033 0.000 1.010 350 S CA 0.935 59.159 58.200 0.039 0.000 0.972 350 S CB -0.339 62.880 63.200 0.032 0.000 0.774 350 S HN 0.492 nan 8.310 nan 0.000 0.501 351 K N 0.483 120.904 120.400 0.035 0.000 2.537 351 K HA 0.445 4.765 4.320 -0.000 0.000 0.206 351 K C -0.215 176.402 176.600 0.029 0.000 1.041 351 K CA -0.191 56.113 56.287 0.028 0.000 1.090 351 K CB 0.120 32.633 32.500 0.022 0.000 0.833 351 K HN 0.428 nan 8.250 nan 0.000 0.493 352 M N 0.370 119.995 119.600 0.041 0.000 2.528 352 M HA 0.290 4.770 4.480 -0.000 0.000 0.318 352 M C -0.459 175.859 176.300 0.029 0.000 1.195 352 M CA -0.974 54.351 55.300 0.042 0.000 1.000 352 M CB 1.544 34.194 32.600 0.083 0.000 1.615 352 M HN 0.001 nan 8.290 nan 0.000 0.469 353 N N 1.943 120.644 118.700 0.001 0.000 2.469 353 N HA 0.556 5.296 4.740 -0.000 0.000 0.253 353 N C -2.085 173.408 175.510 -0.028 0.000 0.970 353 N CA -0.358 52.678 53.050 -0.023 0.000 0.940 353 N CB 0.746 39.195 38.487 -0.064 0.000 1.128 353 N HN 0.448 nan 8.380 nan 0.000 0.503 354 L N 1.761 122.987 121.223 0.006 0.000 2.333 354 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 354 L C 0.203 177.077 176.870 0.007 0.000 1.010 354 L CA -0.756 54.104 54.840 0.033 0.000 0.818 354 L CB 1.789 43.890 42.059 0.070 0.000 1.306 354 L HN 0.687 nan 8.230 nan 0.000 0.430 355 S N -0.170 115.540 115.700 0.016 0.000 2.564 355 S HA 0.147 4.617 4.470 -0.000 0.000 0.278 355 S C 0.830 175.437 174.600 0.011 0.000 1.333 355 S CA -0.540 57.667 58.200 0.011 0.000 1.048 355 S CB 0.924 64.137 63.200 0.020 0.000 0.900 355 S HN 0.552 nan 8.310 nan 0.000 0.505 356 E N 1.604 121.810 120.200 0.009 0.000 2.187 356 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 356 E C 2.064 178.662 176.600 -0.003 0.000 1.004 356 E CA 1.738 58.141 56.400 0.004 0.000 0.813 356 E CB -0.204 29.500 29.700 0.007 0.000 0.736 356 E HN 0.928 nan 8.360 nan 0.000 0.468 357 E N 0.273 120.474 120.200 0.001 0.000 2.442 357 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 357 E C 0.533 177.123 176.600 -0.016 0.000 1.030 357 E CA 0.023 56.418 56.400 -0.007 0.000 0.869 357 E CB -0.186 29.514 29.700 -0.001 0.000 0.857 357 E HN -0.045 nan 8.360 nan 0.000 0.505 358 V N 2.564 122.473 119.914 -0.009 0.000 2.788 358 V HA -0.021 4.099 4.120 -0.000 0.000 0.307 358 V C 0.012 176.056 176.094 -0.082 0.000 1.069 358 V CA 0.902 63.187 62.300 -0.027 0.000 1.173 358 V CB 0.628 32.436 31.823 -0.026 0.000 0.925 358 V HN 0.214 nan 8.190 nan 0.000 0.492 359 D N 3.320 123.648 120.400 -0.119 0.000 2.476 359 D HA 0.283 4.923 4.640 -0.000 0.000 0.251 359 D C 0.585 176.747 176.300 -0.230 0.000 1.291 359 D CA -0.486 53.420 54.000 -0.158 0.000 0.939 359 D CB 1.265 41.978 40.800 -0.146 0.000 1.221 359 D HN 0.333 nan 8.370 nan 0.000 0.567 360 L N 2.225 123.291 121.223 -0.262 0.000 2.353 360 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 360 L C 1.829 178.478 176.870 -0.368 0.000 1.133 360 L CA 0.652 55.281 54.840 -0.352 0.000 0.798 360 L CB -0.089 41.716 42.059 -0.424 0.000 0.922 360 L HN 0.401 nan 8.230 nan 0.000 0.445 361 E N 0.736 120.764 120.200 -0.286 0.000 2.204 361 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 361 E C 1.562 177.960 176.600 -0.336 0.000 0.990 361 E CA 1.070 57.316 56.400 -0.257 0.000 0.821 361 E CB -0.006 29.588 29.700 -0.177 0.000 0.750 361 E HN 0.320 nan 8.360 nan 0.000 0.477 362 D N -1.218 118.891 120.400 -0.485 0.000 2.178 362 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 362 D C 1.276 177.097 176.300 -0.799 0.000 0.980 362 D CA 1.054 54.669 54.000 -0.641 0.000 0.842 362 D CB -0.104 40.182 40.800 -0.857 0.000 0.948 362 D HN 0.414 nan 8.370 nan 0.000 0.472 363 Y N -0.463 119.585 120.300 -0.419 0.000 2.262 363 Y HA 0.010 4.560 4.550 -0.000 0.000 0.295 363 Y C 2.486 178.193 175.900 -0.322 0.000 1.121 363 Y CA -0.009 57.773 58.100 -0.530 0.000 1.144 363 Y CB -0.483 37.591 38.460 -0.643 0.000 1.043 363 Y HN -0.233 nan 8.280 nan 0.000 0.528 364 V N 0.448 120.215 119.914 -0.245 0.000 2.370 364 V HA -0.373 3.747 4.120 -0.000 0.000 0.252 364 V C 2.300 178.372 176.094 -0.037 0.000 1.068 364 V CA 2.039 64.287 62.300 -0.086 0.000 1.061 364 V CB -1.096 30.663 31.823 -0.107 0.000 0.656 364 V HN 0.494 nan 8.190 nan 0.000 0.455 365 A N -0.955 121.799 122.820 -0.109 0.000 2.238 365 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 365 A C 1.279 178.834 177.584 -0.049 0.000 1.177 365 A CA 0.057 52.049 52.037 -0.075 0.000 0.804 365 A CB -0.285 18.652 19.000 -0.106 0.000 0.823 365 A HN 0.496 nan 8.150 nan 0.000 0.482 366 R N 0.920 121.395 120.500 -0.043 0.000 2.590 366 R HA 0.165 4.505 4.340 -0.000 0.000 0.274 366 R C -2.104 174.233 176.300 0.062 0.000 1.061 366 R CA -1.126 54.975 56.100 0.003 0.000 1.081 366 R CB 0.310 30.621 30.300 0.018 0.000 0.984 366 R HN 0.173 nan 8.270 nan 0.000 0.448 367 P HA 0.079 nan 4.420 nan 0.000 0.218 367 P C -1.253 176.100 177.300 0.088 0.000 1.793 367 P CA 0.002 63.139 63.100 0.061 0.000 0.941 367 P CB 0.265 31.989 31.700 0.040 0.000 1.919 368 D N 2.102 122.579 120.400 0.128 0.000 2.375 368 D HA 0.182 4.822 4.640 -0.000 0.000 0.247 368 D C 0.317 176.684 176.300 0.112 0.000 1.061 368 D CA -0.417 53.663 54.000 0.134 0.000 0.834 368 D CB 2.103 43.028 40.800 0.209 0.000 1.247 368 D HN 0.162 nan 8.370 nan 0.000 0.489 369 K N 2.494 122.938 120.400 0.074 0.000 2.285 369 K HA 0.511 4.831 4.320 -0.000 0.000 0.286 369 K C 0.347 176.976 176.600 0.050 0.000 1.072 369 K CA -0.482 55.841 56.287 0.060 0.000 0.913 369 K CB 1.028 33.553 32.500 0.040 0.000 1.067 369 K HN 0.554 nan 8.250 nan 0.000 0.479 370 I N -1.664 118.940 120.570 0.056 0.000 2.865 370 I HA 0.427 4.597 4.170 -0.000 0.000 0.302 370 I C -0.029 176.099 176.117 0.017 0.000 1.140 370 I CA -0.866 60.453 61.300 0.032 0.000 1.021 370 I CB 2.390 40.420 38.000 0.050 0.000 1.233 370 I HN 0.567 nan 8.210 nan 0.000 0.427 371 S N 2.752 118.445 115.700 -0.010 0.000 2.686 371 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 371 S C 1.128 175.701 174.600 -0.045 0.000 1.194 371 S CA -0.051 58.137 58.200 -0.020 0.000 0.990 371 S CB 1.166 64.352 63.200 -0.025 0.000 1.029 371 S HN 1.040 nan 8.310 nan 0.000 0.560 372 G N -0.363 108.409 108.800 -0.048 0.000 2.534 372 G HA2 0.187 4.147 3.960 -0.000 0.000 0.217 372 G HA3 0.187 4.147 3.960 -0.000 0.000 0.217 372 G C 1.334 176.181 174.900 -0.088 0.000 1.128 372 G CA 0.558 45.613 45.100 -0.075 0.000 0.784 372 G HN 1.005 nan 8.290 nan 0.000 0.542 373 A N 1.350 124.130 122.820 -0.067 0.000 1.854 373 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 373 A C 2.069 179.603 177.584 -0.083 0.000 1.192 373 A CA 1.768 53.766 52.037 -0.065 0.000 0.611 373 A CB -0.392 18.579 19.000 -0.048 0.000 0.832 373 A HN 0.226 nan 8.150 nan 0.000 0.442 374 D N 0.203 120.553 120.400 -0.082 0.000 2.172 374 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 374 D C 1.832 178.051 176.300 -0.134 0.000 0.999 374 D CA 1.501 55.444 54.000 -0.095 0.000 0.856 374 D CB -0.307 40.445 40.800 -0.080 0.000 0.934 374 D HN 0.552 nan 8.370 nan 0.000 0.453 375 I N 0.727 121.179 120.570 -0.198 0.000 2.233 375 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 375 I C 2.279 178.229 176.117 -0.279 0.000 1.093 375 I CA 0.541 61.607 61.300 -0.390 0.000 1.380 375 I CB -0.264 37.348 38.000 -0.647 0.000 1.067 375 I HN -0.082 nan 8.210 nan 0.000 0.413 376 N N 0.792 119.380 118.700 -0.186 0.000 2.205 376 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 376 N C 1.899 177.357 175.510 -0.088 0.000 1.015 376 N CA 1.456 54.436 53.050 -0.117 0.000 0.862 376 N CB -0.003 38.436 38.487 -0.080 0.000 0.986 376 N HN 0.177 nan 8.380 nan 0.000 0.429 377 S N 0.444 116.088 115.700 -0.093 0.000 2.368 377 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 377 S C 2.043 176.601 174.600 -0.071 0.000 1.030 377 S CA 0.699 58.853 58.200 -0.077 0.000 0.999 377 S CB -0.015 63.137 63.200 -0.080 0.000 0.844 377 S HN 0.340 nan 8.310 nan 0.000 0.459 378 I N 0.506 121.040 120.570 -0.059 0.000 2.286 378 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 378 I C 2.301 178.406 176.117 -0.020 0.000 1.104 378 I CA 0.646 61.938 61.300 -0.013 0.000 1.397 378 I CB -0.390 37.688 38.000 0.130 0.000 1.072 378 I HN 0.367 nan 8.210 nan 0.000 0.417 379 C N 0.554 119.876 119.300 0.037 0.000 2.432 379 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 379 C C 2.864 177.837 174.990 -0.029 0.000 1.249 379 C CA 0.881 59.943 59.018 0.074 0.000 1.725 379 C CB -1.120 26.678 27.740 0.097 0.000 2.028 379 C HN 0.528 nan 8.230 nan 0.000 0.477 380 Q N 0.671 120.444 119.800 -0.044 0.000 2.079 380 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 380 Q C 2.068 178.021 176.000 -0.078 0.000 0.974 380 Q CA 1.712 57.484 55.803 -0.052 0.000 0.840 380 Q CB -0.240 28.471 28.738 -0.045 0.000 0.898 380 Q HN 0.665 nan 8.270 nan 0.000 0.430 381 E N 0.770 120.913 120.200 -0.095 0.000 2.051 381 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 381 E C 1.909 178.411 176.600 -0.164 0.000 0.991 381 E CA 1.775 58.109 56.400 -0.110 0.000 0.799 381 E CB -0.207 29.430 29.700 -0.105 0.000 0.748 381 E HN 0.177 nan 8.360 nan 0.000 0.449 382 S N -0.280 115.259 115.700 -0.269 0.000 2.369 382 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 382 S C 2.011 176.464 174.600 -0.245 0.000 1.043 382 S CA 1.397 59.345 58.200 -0.420 0.000 1.074 382 S CB -1.123 61.498 63.200 -0.965 0.000 0.962 382 S HN 0.588 nan 8.310 nan 0.000 0.433 383 G N 1.346 110.047 108.800 -0.165 0.000 2.442 383 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 383 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 383 G C 1.355 176.211 174.900 -0.073 0.000 1.141 383 G CA 1.045 46.089 45.100 -0.093 0.000 0.763 383 G HN 0.318 nan 8.290 nan 0.000 0.554 384 M N -0.035 119.520 119.600 -0.074 0.000 2.175 384 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 384 M C 2.033 178.300 176.300 -0.054 0.000 1.063 384 M CA 1.125 56.393 55.300 -0.054 0.000 1.119 384 M CB -0.522 32.047 32.600 -0.053 0.000 1.377 384 M HN 0.159 nan 8.290 nan 0.000 0.415 385 L N 0.123 121.299 121.223 -0.078 0.000 2.599 385 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 385 L C 2.349 179.185 176.870 -0.056 0.000 1.141 385 L CA 0.670 55.470 54.840 -0.066 0.000 0.877 385 L CB -1.240 40.768 42.059 -0.085 0.000 1.009 385 L HN 0.252 nan 8.230 nan 0.000 0.447 386 A N -0.403 122.381 122.820 -0.060 0.000 2.070 386 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 386 A C 1.998 179.576 177.584 -0.010 0.000 1.159 386 A CA 1.785 53.796 52.037 -0.044 0.000 0.656 386 A CB -0.539 18.427 19.000 -0.056 0.000 0.800 386 A HN 0.265 nan 8.150 nan 0.000 0.453 387 V N -1.886 118.021 119.914 -0.011 0.000 3.608 387 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 387 V C 2.150 178.247 176.094 0.004 0.000 1.245 387 V CA 0.951 63.254 62.300 0.004 0.000 1.138 387 V CB -0.619 31.206 31.823 0.004 0.000 0.841 387 V HN 0.350 nan 8.190 nan 0.000 0.451 388 R N 1.246 121.743 120.500 -0.004 0.000 2.193 388 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 388 R C 1.804 178.107 176.300 0.004 0.000 1.055 388 R CA 1.101 57.200 56.100 -0.003 0.000 0.995 388 R CB -0.120 30.174 30.300 -0.010 0.000 0.893 388 R HN 0.625 nan 8.270 nan 0.000 0.459 389 E N -1.100 119.104 120.200 0.007 0.000 2.447 389 E HA 0.040 4.390 4.350 -0.000 0.000 0.204 389 E C -0.125 176.490 176.600 0.024 0.000 0.977 389 E CA 0.053 56.462 56.400 0.015 0.000 0.950 389 E CB 0.190 29.899 29.700 0.015 0.000 0.975 389 E HN 0.151 nan 8.360 nan 0.000 0.496 390 N N 1.974 120.689 118.700 0.026 0.000 2.741 390 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 390 N C -0.990 174.566 175.510 0.077 0.000 1.115 390 N CA 0.480 53.554 53.050 0.041 0.000 0.724 390 N CB -1.114 37.395 38.487 0.036 0.000 1.090 390 N HN 0.158 nan 8.380 nan 0.000 0.558 391 R N 0.841 121.396 120.500 0.090 0.000 2.370 391 R HA 0.081 4.421 4.340 -0.000 0.000 0.309 391 R C 0.959 177.346 176.300 0.144 0.000 1.059 391 R CA 0.125 56.327 56.100 0.171 0.000 0.981 391 R CB -0.119 30.246 30.300 0.107 0.000 0.972 391 R HN 0.416 nan 8.270 nan 0.000 0.437 392 Y N 1.620 121.925 120.300 0.008 0.000 2.632 392 Y HA 0.190 4.740 4.550 -0.000 0.000 0.301 392 Y C 0.312 176.222 175.900 0.016 0.000 1.172 392 Y CA -0.904 57.202 58.100 0.009 0.000 1.328 392 Y CB -0.359 38.107 38.460 0.009 0.000 1.016 392 Y HN 0.543 nan 8.280 nan 0.000 0.529 393 I N 0.293 120.267 120.570 -0.994 0.000 2.689 393 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 393 I C -1.117 174.822 176.117 -0.298 0.000 1.059 393 I CA -1.323 59.535 61.300 -0.736 0.000 1.055 393 I CB 2.104 39.612 38.000 -0.820 0.000 1.243 393 I HN -0.232 nan 8.210 nan 0.000 0.425 394 V N 7.304 127.130 119.914 -0.146 0.000 2.465 394 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 394 V C 0.295 176.413 176.094 0.039 0.000 1.045 394 V CA -0.398 61.879 62.300 -0.038 0.000 0.938 394 V CB 0.921 32.759 31.823 0.023 0.000 0.986 394 V HN 0.537 nan 8.190 nan 0.000 0.467 395 L N 3.150 124.402 121.223 0.048 0.000 2.298 395 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 395 L C 1.695 178.675 176.870 0.184 0.000 1.010 395 L CA -0.716 54.179 54.840 0.093 0.000 0.812 395 L CB 1.122 43.213 42.059 0.052 0.000 1.331 395 L HN 0.631 nan 8.230 nan 0.000 0.450 396 A N 0.546 123.468 122.820 0.169 0.000 1.978 396 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 396 A C 2.042 179.758 177.584 0.219 0.000 1.170 396 A CA 2.027 54.202 52.037 0.229 0.000 0.636 396 A CB -0.584 18.504 19.000 0.147 0.000 0.810 396 A HN 0.876 nan 8.150 nan 0.000 0.448 397 K N -0.800 119.675 120.400 0.124 0.000 2.228 397 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 397 K C 0.846 177.466 176.600 0.033 0.000 1.051 397 K CA 1.146 57.485 56.287 0.087 0.000 0.960 397 K CB -0.315 32.219 32.500 0.056 0.000 0.743 397 K HN 0.206 nan 8.250 nan 0.000 0.458 398 D N 1.236 121.624 120.400 -0.021 0.000 2.133 398 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 398 D C 1.690 177.814 176.300 -0.293 0.000 0.997 398 D CA 1.264 55.169 54.000 -0.158 0.000 0.840 398 D CB -0.386 40.281 40.800 -0.220 0.000 0.947 398 D HN 0.235 nan 8.370 nan 0.000 0.452 399 F N 0.591 120.513 119.950 -0.045 0.000 2.163 399 F HA -0.058 4.469 4.527 0.000 0.000 0.297 399 F C 2.493 178.161 175.800 -0.220 0.000 1.094 399 F CA 0.866 58.761 58.000 -0.175 0.000 1.290 399 F CB -0.146 38.663 39.000 -0.318 0.000 1.017 399 F HN -0.122 nan 8.300 nan 0.000 0.483 400 E N 0.143 120.409 120.200 0.111 0.000 2.274 400 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 400 E C 2.039 178.718 176.600 0.132 0.000 0.996 400 E CA 0.856 57.368 56.400 0.187 0.000 0.840 400 E CB 0.094 29.945 29.700 0.252 0.000 0.772 400 E HN -0.089 nan 8.360 nan 0.000 0.491 401 K N 0.358 120.788 120.400 0.049 0.000 1.975 401 K HA 0.065 4.385 4.320 -0.000 0.000 0.210 401 K C 2.008 178.609 176.600 0.002 0.000 1.041 401 K CA 1.258 57.557 56.287 0.021 0.000 0.942 401 K CB -1.158 31.331 32.500 -0.019 0.000 0.729 401 K HN 0.164 nan 8.250 nan 0.000 0.439 402 A N 0.566 123.346 122.820 -0.067 0.000 1.894 402 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 402 A C 2.311 179.879 177.584 -0.027 0.000 1.237 402 A CA 2.384 54.369 52.037 -0.086 0.000 0.660 402 A CB -1.384 17.505 19.000 -0.187 0.000 0.835 402 A HN 0.480 nan 8.150 nan 0.000 0.461 403 Y N 0.216 120.468 120.300 -0.080 0.000 2.151 403 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 403 Y C 2.474 178.391 175.900 0.029 0.000 1.166 403 Y CA 2.598 60.688 58.100 -0.017 0.000 1.163 403 Y CB -0.138 38.278 38.460 -0.074 0.000 0.974 403 Y HN 0.355 nan 8.280 nan 0.000 0.511 404 K N -0.948 119.549 120.400 0.162 0.000 2.296 404 K HA -0.092 4.228 4.320 -0.000 0.000 0.200 404 K C 2.177 178.781 176.600 0.006 0.000 1.048 404 K CA 1.230 57.587 56.287 0.116 0.000 0.966 404 K CB -0.087 32.506 32.500 0.156 0.000 0.754 404 K HN 0.485 nan 8.250 nan 0.000 0.466 405 T N -1.669 112.873 114.554 -0.019 0.000 2.739 405 T HA -0.065 4.285 4.350 -0.000 0.000 0.249 405 T C 1.880 176.536 174.700 -0.073 0.000 1.050 405 T CA 1.181 63.259 62.100 -0.036 0.000 1.165 405 T CB -0.538 68.309 68.868 -0.035 0.000 0.872 405 T HN -0.073 nan 8.240 nan 0.000 0.411 406 V N 1.334 121.185 119.914 -0.105 0.000 2.277 406 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 406 V C 1.507 177.503 176.094 -0.163 0.000 1.067 406 V CA 1.450 63.671 62.300 -0.132 0.000 1.047 406 V CB -0.651 31.081 31.823 -0.151 0.000 0.649 406 V HN 0.514 nan 8.190 nan 0.000 0.447 407 I N 1.129 121.549 120.570 -0.251 0.000 2.256 407 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 407 I C 0.224 176.275 176.117 -0.111 0.000 1.127 407 I CA 0.351 61.517 61.300 -0.223 0.000 1.247 407 I CB -0.827 36.936 38.000 -0.394 0.000 1.460 407 I HN 0.302 nan 8.210 nan 0.000 0.511 408 K N 0.000 120.358 120.400 -0.069 0.000 2.780 408 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 408 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 408 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543