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 3dom_1_A DATA FIRST_RESID 437 DATA SEQUENCE VVDQIRLWQL ELDRVITYEG SLYSDFETSQ EYNLLSKYAQ DIGVLLWKDD DATA SEQUENCE KKKKFFISKE GNSQVLDFAK RKL 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 437 V HA 0.000 nan 4.120 nan 0.000 0.000 437 V C 0.000 176.114 176.094 0.033 0.000 0.000 437 V CA 0.000 62.314 62.300 0.023 0.000 0.000 437 V CB 0.000 31.834 31.823 0.018 0.000 0.000 438 V N 2.060 121.993 119.914 0.032 0.000 2.615 438 V HA 0.290 4.407 4.120 -0.005 0.000 0.308 438 V C 0.186 176.310 176.094 0.051 0.000 1.257 438 V CA 0.604 62.931 62.300 0.044 0.000 1.454 438 V CB -0.448 31.393 31.823 0.030 0.000 1.537 438 V HN 0.930 nan 8.190 nan 0.000 0.566 439 D N -1.210 119.222 120.400 0.053 0.000 2.358 439 D HA 0.012 4.649 4.640 -0.005 0.000 0.224 439 D C 1.474 177.825 176.300 0.085 0.000 1.123 439 D CA -0.090 53.944 54.000 0.057 0.000 0.833 439 D CB 0.333 41.156 40.800 0.038 0.000 0.946 439 D HN 0.387 nan 8.370 nan 0.000 0.505 440 Q N 0.188 120.056 119.800 0.113 0.000 2.119 440 Q HA -0.040 4.297 4.340 -0.005 0.000 0.201 440 Q C 1.818 178.017 176.000 0.332 0.000 0.972 440 Q CA 0.937 56.858 55.803 0.197 0.000 0.847 440 Q CB -0.012 28.855 28.738 0.216 0.000 0.903 440 Q HN 0.456 nan 8.270 nan 0.000 0.433 441 I N 0.282 120.978 120.570 0.211 0.000 2.361 441 I HA -0.279 3.888 4.170 -0.005 0.000 0.251 441 I C 2.586 178.814 176.117 0.184 0.000 1.133 441 I CA 0.847 62.252 61.300 0.175 0.000 1.413 441 I CB -0.236 37.797 38.000 0.055 0.000 1.073 441 I HN 0.164 nan 8.210 nan 0.000 0.424 442 R N 1.181 121.758 120.500 0.128 0.000 2.092 442 R HA -0.101 4.236 4.340 -0.005 0.000 0.231 442 R C 2.175 178.531 176.300 0.094 0.000 1.119 442 R CA 1.289 57.443 56.100 0.091 0.000 0.970 442 R CB -0.232 30.101 30.300 0.056 0.000 0.864 442 R HN 0.372 nan 8.270 nan 0.000 0.440 443 L N -1.321 119.960 121.223 0.097 0.000 2.291 443 L HA -0.109 4.228 4.340 -0.005 0.000 0.214 443 L C 1.945 178.823 176.870 0.015 0.000 1.120 443 L CA 0.752 55.604 54.840 0.020 0.000 0.799 443 L CB -0.325 41.707 42.059 -0.045 0.000 0.925 443 L HN 0.215 nan 8.230 nan 0.000 0.446 444 W N 0.137 121.433 121.300 -0.006 0.000 2.443 444 W HA -0.152 4.503 4.660 -0.007 0.000 0.296 444 W C 2.832 179.346 176.519 -0.009 0.000 1.202 444 W CA 0.835 58.175 57.345 -0.007 0.000 1.312 444 W CB -0.088 29.368 29.460 -0.007 0.000 1.120 444 W HN 0.106 nan 8.180 nan 0.000 0.536 445 Q N 0.738 120.676 119.800 0.231 0.000 2.050 445 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 445 Q C 1.990 178.035 176.000 0.074 0.000 0.980 445 Q CA 1.879 57.757 55.803 0.125 0.000 0.840 445 Q CB -0.816 27.974 28.738 0.087 0.000 0.898 445 Q HN 0.304 nan 8.270 nan 0.000 0.424 446 L N 0.262 121.517 121.223 0.053 0.000 2.013 446 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 446 L C 2.472 179.345 176.870 0.005 0.000 1.073 446 L CA 1.839 56.690 54.840 0.019 0.000 0.753 446 L CB -0.586 41.475 42.059 0.003 0.000 0.890 446 L HN 0.334 nan 8.230 nan 0.000 0.432 447 E N 0.447 120.642 120.200 -0.007 0.000 2.106 447 E HA -0.221 4.126 4.350 -0.005 0.000 0.192 447 E C 1.942 178.545 176.600 0.006 0.000 0.984 447 E CA 0.866 57.246 56.400 -0.033 0.000 0.806 447 E CB -0.242 29.393 29.700 -0.108 0.000 0.750 447 E HN 0.238 nan 8.360 nan 0.000 0.458 448 L N 1.145 122.400 121.223 0.053 0.000 2.042 448 L HA -0.148 4.189 4.340 -0.005 0.000 0.210 448 L C 1.090 177.973 176.870 0.022 0.000 1.076 448 L CA 2.090 56.965 54.840 0.058 0.000 0.749 448 L CB -0.681 41.432 42.059 0.091 0.000 0.893 448 L HN 0.077 nan 8.230 nan 0.000 0.432 449 D N -0.544 119.866 120.400 0.016 0.000 2.378 449 D HA -0.074 4.562 4.640 -0.005 0.000 0.227 449 D C 1.686 177.979 176.300 -0.012 0.000 1.012 449 D CA 0.505 54.505 54.000 0.000 0.000 0.905 449 D CB -0.012 40.789 40.800 0.003 0.000 0.895 449 D HN 0.474 nan 8.370 nan 0.000 0.532 450 R N 0.138 120.630 120.500 -0.013 0.000 2.334 450 R HA 0.139 4.476 4.340 -0.005 0.000 0.216 450 R C 0.300 176.583 176.300 -0.028 0.000 0.905 450 R CA -0.147 55.940 56.100 -0.021 0.000 1.064 450 R CB 0.877 31.165 30.300 -0.021 0.000 1.046 450 R HN -0.051 nan 8.270 nan 0.000 0.508 451 V N 2.879 122.776 119.914 -0.029 0.000 2.673 451 V HA -0.011 4.106 4.120 -0.005 0.000 0.303 451 V C 0.425 176.468 176.094 -0.086 0.000 1.046 451 V CA 0.658 62.931 62.300 -0.045 0.000 1.126 451 V CB 0.793 32.596 31.823 -0.034 0.000 0.934 451 V HN 0.128 nan 8.190 nan 0.000 0.487 452 I N 4.593 125.087 120.570 -0.126 0.000 2.465 452 I HA 0.485 4.652 4.170 -0.005 0.000 0.291 452 I C 0.104 176.011 176.117 -0.351 0.000 1.014 452 I CA -0.195 60.948 61.300 -0.262 0.000 1.093 452 I CB 1.996 39.818 38.000 -0.296 0.000 1.267 452 I HN 0.752 nan 8.210 nan 0.000 0.431 453 T N 3.026 117.337 114.554 -0.405 0.000 2.861 453 T HA 0.753 5.100 4.350 -0.005 0.000 0.287 453 T C -1.114 173.381 174.700 -0.343 0.000 1.003 453 T CA -0.619 61.297 62.100 -0.306 0.000 0.977 453 T CB 1.542 70.329 68.868 -0.135 0.000 0.996 453 T HN 0.278 nan 8.240 nan 0.000 0.448 454 Y N 0.077 120.381 120.300 0.006 0.000 2.485 454 Y HA 0.559 5.106 4.550 -0.006 0.000 0.345 454 Y C 0.470 176.467 175.900 0.163 0.000 0.998 454 Y CA -1.384 56.772 58.100 0.093 0.000 1.059 454 Y CB 1.423 39.978 38.460 0.159 0.000 1.234 454 Y HN 0.656 nan 8.280 nan 0.000 0.461 455 E N 0.998 121.397 120.200 0.332 0.000 2.343 455 E HA 0.597 4.944 4.350 -0.005 0.000 0.269 455 E C 0.151 176.978 176.600 0.378 0.000 1.047 455 E CA -0.093 56.490 56.400 0.305 0.000 0.874 455 E CB 1.254 31.062 29.700 0.180 0.000 1.033 455 E HN 0.910 nan 8.360 nan 0.000 0.409 456 G N 0.829 109.833 108.800 0.339 0.000 2.452 456 G HA2 0.207 4.163 3.960 -0.005 0.000 0.224 456 G HA3 0.207 4.163 3.960 -0.005 0.000 0.224 456 G C -1.250 173.479 174.900 -0.285 0.000 1.208 456 G CA -0.639 44.452 45.100 -0.015 0.000 0.946 456 G HN 0.380 nan 8.290 nan 0.000 0.481 457 S N -0.590 114.611 115.700 -0.833 0.000 2.571 457 S HA 0.599 5.066 4.470 -0.005 0.000 0.284 457 S C -1.111 173.117 174.600 -0.620 0.000 1.128 457 S CA -0.422 57.478 58.200 -0.500 0.000 0.970 457 S CB 1.677 64.756 63.200 -0.202 0.000 1.039 457 S HN 0.998 nan 8.310 nan 0.000 0.485 458 L N 4.284 125.380 121.223 -0.211 0.000 2.276 458 L HA 0.571 4.908 4.340 -0.005 0.000 0.286 458 L C -1.689 175.104 176.870 -0.128 0.000 1.061 458 L CA 0.010 54.904 54.840 0.090 0.000 0.807 458 L CB 0.093 42.326 42.059 0.290 0.000 1.177 458 L HN 0.581 nan 8.230 nan 0.000 0.429 459 Y N 3.974 124.104 120.300 -0.283 0.000 2.330 459 Y HA 0.686 5.233 4.550 -0.005 0.000 0.336 459 Y C 0.559 176.351 175.900 -0.179 0.000 1.036 459 Y CA -0.099 57.774 58.100 -0.378 0.000 1.125 459 Y CB 1.768 39.758 38.460 -0.782 0.000 1.194 459 Y HN 0.770 nan 8.280 nan 0.000 0.469 460 S N -0.172 115.452 115.700 -0.126 0.000 2.752 460 S HA 0.549 5.016 4.470 -0.005 0.000 0.284 460 S C -1.107 173.311 174.600 -0.303 0.000 1.189 460 S CA -0.877 57.294 58.200 -0.048 0.000 0.835 460 S CB 1.655 64.857 63.200 0.004 0.000 1.192 460 S HN 0.586 nan 8.310 nan 0.000 0.506 461 D N -0.458 119.875 120.400 -0.112 0.000 2.800 461 D HA -0.104 4.533 4.640 -0.005 0.000 0.232 461 D C -1.066 175.135 176.300 -0.166 0.000 1.137 461 D CA 0.901 54.827 54.000 -0.123 0.000 0.718 461 D CB -1.967 38.744 40.800 -0.149 0.000 1.084 461 D HN 0.428 nan 8.370 nan 0.000 0.432 462 F N 0.346 120.338 119.950 0.070 0.000 2.495 462 F HA 0.207 4.731 4.527 -0.006 0.000 0.365 462 F C 2.004 177.847 175.800 0.072 0.000 1.090 462 F CA -0.237 57.825 58.000 0.104 0.000 1.235 462 F CB 0.783 39.892 39.000 0.182 0.000 1.119 462 F HN -0.159 nan 8.300 nan 0.000 0.562 463 E N 0.990 121.333 120.200 0.239 0.000 2.038 463 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 463 E C 0.591 177.286 176.600 0.159 0.000 1.000 463 E CA 1.670 58.162 56.400 0.153 0.000 0.803 463 E CB 0.106 29.880 29.700 0.123 0.000 0.750 463 E HN 0.656 nan 8.360 nan 0.000 0.448 464 T N -3.422 111.252 114.554 0.200 0.000 2.893 464 T HA 0.353 4.700 4.350 -0.005 0.000 0.291 464 T C 0.781 175.577 174.700 0.159 0.000 1.028 464 T CA -0.208 61.979 62.100 0.146 0.000 0.995 464 T CB 1.596 70.532 68.868 0.114 0.000 1.051 464 T HN -0.054 nan 8.240 nan 0.000 0.470 465 S N 1.193 116.963 115.700 0.117 0.000 2.374 465 S HA -0.248 4.219 4.470 -0.005 0.000 0.227 465 S C 1.893 176.563 174.600 0.117 0.000 1.037 465 S CA 2.207 60.487 58.200 0.132 0.000 1.024 465 S CB -0.645 62.608 63.200 0.088 0.000 0.861 465 S HN 0.807 nan 8.310 nan 0.000 0.456 466 Q N 0.918 120.761 119.800 0.073 0.000 2.077 466 Q HA -0.146 4.191 4.340 -0.005 0.000 0.206 466 Q C 2.268 178.278 176.000 0.016 0.000 0.989 466 Q CA 2.120 57.944 55.803 0.036 0.000 0.853 466 Q CB -0.360 28.400 28.738 0.036 0.000 0.907 466 Q HN 0.737 nan 8.270 nan 0.000 0.418 467 E N -0.580 119.658 120.200 0.063 0.000 2.072 467 E HA -0.227 4.120 4.350 -0.005 0.000 0.191 467 E C 1.934 178.465 176.600 -0.115 0.000 0.985 467 E CA 0.927 57.371 56.400 0.073 0.000 0.801 467 E CB -0.190 29.649 29.700 0.231 0.000 0.750 467 E HN 0.491 nan 8.360 nan 0.000 0.452 468 Y N 1.951 121.984 120.300 -0.445 0.000 2.114 468 Y HA -0.242 4.304 4.550 -0.006 0.000 0.282 468 Y C 1.930 177.565 175.900 -0.442 0.000 1.165 468 Y CA 2.127 59.693 58.100 -0.889 0.000 1.148 468 Y CB -0.504 37.586 38.460 -0.617 0.000 0.972 468 Y HN 0.053 nan 8.280 nan 0.000 0.504 469 N N 0.437 118.820 118.700 -0.530 0.000 2.244 469 N HA -0.144 4.592 4.740 -0.005 0.000 0.183 469 N C 1.852 177.113 175.510 -0.416 0.000 1.016 469 N CA 1.316 54.024 53.050 -0.569 0.000 0.866 469 N CB -0.328 38.017 38.487 -0.238 0.000 0.980 469 N HN 0.456 nan 8.380 nan 0.000 0.430 470 L N 1.407 122.484 121.223 -0.243 0.000 2.005 470 L HA -0.035 4.302 4.340 -0.005 0.000 0.207 470 L C 2.072 178.850 176.870 -0.154 0.000 1.072 470 L CA 1.402 56.174 54.840 -0.114 0.000 0.744 470 L CB -0.698 41.376 42.059 0.025 0.000 0.895 470 L HN 0.073 nan 8.230 nan 0.000 0.433 471 L N -0.599 120.517 121.223 -0.178 0.000 2.093 471 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 471 L C 2.627 179.149 176.870 -0.579 0.000 1.085 471 L CA 1.333 56.070 54.840 -0.171 0.000 0.755 471 L CB -0.768 41.369 42.059 0.130 0.000 0.904 471 L HN 0.513 nan 8.230 nan 0.000 0.435 472 S N -0.436 114.635 115.700 -1.049 0.000 2.406 472 S HA -0.186 4.281 4.470 -0.005 0.000 0.228 472 S C 1.924 176.092 174.600 -0.720 0.000 1.020 472 S CA 0.916 58.332 58.200 -1.306 0.000 0.965 472 S CB -0.137 62.125 63.200 -1.564 0.000 0.798 472 S HN 0.199 nan 8.310 nan 0.000 0.488 473 K N 0.818 120.899 120.400 -0.532 0.000 2.103 473 K HA 0.017 4.334 4.320 -0.005 0.000 0.204 473 K C 1.892 178.298 176.600 -0.323 0.000 1.052 473 K CA 0.957 57.024 56.287 -0.366 0.000 0.945 473 K CB -0.804 31.535 32.500 -0.268 0.000 0.722 473 K HN 0.443 nan 8.250 nan 0.000 0.443 474 Y N 0.540 120.553 120.300 -0.479 0.000 2.128 474 Y HA -0.204 4.342 4.550 -0.006 0.000 0.284 474 Y C 1.947 177.576 175.900 -0.452 0.000 1.154 474 Y CA 2.001 59.755 58.100 -0.576 0.000 1.149 474 Y CB -0.728 37.110 38.460 -1.037 0.000 0.976 474 Y HN 0.119 nan 8.280 nan 0.000 0.505 475 A N 0.118 122.647 122.820 -0.486 0.000 1.902 475 A HA -0.287 4.030 4.320 -0.005 0.000 0.217 475 A C 2.164 179.505 177.584 -0.405 0.000 1.181 475 A CA 1.980 53.747 52.037 -0.450 0.000 0.623 475 A CB -1.058 17.735 19.000 -0.346 0.000 0.818 475 A HN 0.627 nan 8.150 nan 0.000 0.443 476 Q N 0.420 119.995 119.800 -0.376 0.000 2.112 476 Q HA -0.229 4.108 4.340 -0.005 0.000 0.206 476 Q C 1.128 176.960 176.000 -0.280 0.000 0.987 476 Q CA 2.415 58.046 55.803 -0.287 0.000 0.858 476 Q CB -0.502 28.077 28.738 -0.266 0.000 0.905 476 Q HN 0.576 nan 8.270 nan 0.000 0.420 477 D N 0.071 120.264 120.400 -0.345 0.000 2.183 477 D HA -0.066 4.571 4.640 -0.005 0.000 0.203 477 D C 1.604 177.699 176.300 -0.342 0.000 0.969 477 D CA 1.469 55.281 54.000 -0.312 0.000 0.842 477 D CB -0.110 40.509 40.800 -0.302 0.000 0.957 477 D HN 0.718 nan 8.370 nan 0.000 0.484 478 I N -4.126 116.158 120.570 -0.477 0.000 3.875 478 I HA 0.386 4.553 4.170 -0.005 0.000 0.329 478 I C 1.016 176.987 176.117 -0.242 0.000 1.295 478 I CA 0.194 61.266 61.300 -0.380 0.000 1.129 478 I CB 0.196 37.881 38.000 -0.525 0.000 1.008 478 I HN -0.039 nan 8.210 nan 0.000 0.413 479 G N 2.307 110.976 108.800 -0.219 0.000 2.149 479 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.235 479 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.235 479 G C 0.484 175.319 174.900 -0.108 0.000 1.018 479 G CA 0.261 45.278 45.100 -0.138 0.000 0.728 479 G HN 0.977 nan 8.290 nan 0.000 0.508 480 V N -2.867 116.967 119.914 -0.133 0.000 3.252 480 V HA 0.597 4.714 4.120 -0.005 0.000 0.320 480 V C 0.764 176.822 176.094 -0.061 0.000 1.459 480 V CA -0.426 61.826 62.300 -0.080 0.000 1.095 480 V CB 0.592 32.372 31.823 -0.072 0.000 0.997 480 V HN 0.404 nan 8.190 nan 0.000 0.469 481 L N 1.690 122.859 121.223 -0.091 0.000 2.290 481 L HA 0.477 4.814 4.340 -0.005 0.000 0.284 481 L C 0.569 177.432 176.870 -0.011 0.000 1.078 481 L CA 0.045 54.854 54.840 -0.051 0.000 0.815 481 L CB 1.795 43.766 42.059 -0.146 0.000 1.162 481 L HN 0.335 nan 8.230 nan 0.000 0.435 482 L N 4.746 126.019 121.223 0.083 0.000 2.609 482 L HA 0.212 4.549 4.340 -0.005 0.000 0.230 482 L C -0.449 176.528 176.870 0.179 0.000 1.064 482 L CA -0.086 54.754 54.840 -0.001 0.000 0.873 482 L CB 0.511 42.467 42.059 -0.171 0.000 1.139 482 L HN 0.592 nan 8.230 nan 0.000 0.490 483 W N 1.690 123.042 121.300 0.088 0.000 3.419 483 W HA 0.428 5.091 4.660 0.004 0.000 0.298 483 W C -1.679 174.964 176.519 0.207 0.000 1.260 483 W CA -1.023 56.390 57.345 0.113 0.000 1.199 483 W CB 1.125 30.644 29.460 0.098 0.000 1.349 483 W HN -0.101 nan 8.180 nan 0.000 0.557 484 K N 2.766 122.615 120.400 -0.920 0.000 2.548 484 K HA 0.699 5.016 4.320 -0.005 0.000 0.282 484 K C -2.054 173.858 176.600 -1.147 0.000 1.006 484 K CA -0.962 54.799 56.287 -0.876 0.000 0.892 484 K CB 2.371 34.717 32.500 -0.258 0.000 1.499 484 K HN 0.218 nan 8.250 nan 0.000 0.433 485 D N 0.408 120.430 120.400 -0.630 0.000 2.319 485 D HA 0.202 4.838 4.640 -0.005 0.000 0.237 485 D C -0.451 175.762 176.300 -0.145 0.000 1.353 485 D CA -0.329 53.471 54.000 -0.333 0.000 0.992 485 D CB 1.278 41.921 40.800 -0.262 0.000 1.368 485 D HN 0.574 nan 8.370 nan 0.000 0.564 486 D N 2.353 122.732 120.400 -0.034 0.000 2.157 486 D HA -0.217 4.420 4.640 -0.005 0.000 0.191 486 D C 1.456 177.646 176.300 -0.182 0.000 1.004 486 D CA 1.314 55.292 54.000 -0.036 0.000 0.854 486 D CB 0.272 41.109 40.800 0.063 0.000 0.936 486 D HN 0.567 nan 8.370 nan 0.000 0.446 487 K N 0.204 120.550 120.400 -0.090 0.000 2.362 487 K HA -0.057 4.260 4.320 -0.005 0.000 0.200 487 K C 1.696 178.253 176.600 -0.073 0.000 1.046 487 K CA 0.741 56.990 56.287 -0.063 0.000 0.952 487 K CB 0.117 32.608 32.500 -0.014 0.000 0.753 487 K HN 0.108 nan 8.250 nan 0.000 0.466 488 K N 0.529 120.872 120.400 -0.094 0.000 2.355 488 K HA 0.114 4.431 4.320 -0.005 0.000 0.198 488 K C -0.383 176.157 176.600 -0.100 0.000 1.039 488 K CA -0.081 56.187 56.287 -0.032 0.000 1.075 488 K CB 0.563 33.108 32.500 0.076 0.000 0.870 488 K HN -0.062 nan 8.250 nan 0.000 0.540 489 K N 1.475 121.656 120.400 -0.364 0.000 3.278 489 K HA -0.224 4.092 4.320 -0.005 0.000 0.270 489 K C -0.994 175.540 176.600 -0.110 0.000 0.955 489 K CA 0.855 56.720 56.287 -0.704 0.000 0.723 489 K CB -1.114 31.183 32.500 -0.339 0.000 1.382 489 K HN 0.120 nan 8.250 nan 0.000 0.461 490 K N 0.354 120.771 120.400 0.029 0.000 2.375 490 K HA 0.690 5.007 4.320 -0.005 0.000 0.249 490 K C -0.560 176.332 176.600 0.488 0.000 0.942 490 K CA -0.923 55.565 56.287 0.336 0.000 0.806 490 K CB 1.234 33.962 32.500 0.380 0.000 1.227 490 K HN 0.140 nan 8.250 nan 0.000 0.430 491 F N -0.832 119.398 119.950 0.467 0.000 2.686 491 F HA 0.625 5.150 4.527 -0.004 0.000 0.311 491 F C -1.635 174.519 175.800 0.591 0.000 1.128 491 F CA -1.331 56.901 58.000 0.386 0.000 0.946 491 F CB 0.898 39.996 39.000 0.165 0.000 1.336 491 F HN 0.351 nan 8.300 nan 0.000 0.457 492 F N 2.347 122.695 119.950 0.662 0.000 2.520 492 F HA 0.802 5.325 4.527 -0.006 0.000 0.322 492 F C -1.265 174.756 175.800 0.368 0.000 1.103 492 F CA -1.049 57.231 58.000 0.466 0.000 0.926 492 F CB 1.415 40.658 39.000 0.405 0.000 1.154 492 F HN 0.507 nan 8.300 nan 0.000 0.453 493 I N 3.895 124.380 120.570 -0.141 0.000 2.646 493 I HA 0.326 4.493 4.170 -0.005 0.000 0.299 493 I C -0.297 175.748 176.117 -0.120 0.000 1.036 493 I CA -0.778 60.510 61.300 -0.021 0.000 1.074 493 I CB 2.388 40.417 38.000 0.048 0.000 1.258 493 I HN 0.694 nan 8.210 nan 0.000 0.430 494 S N 4.576 120.293 115.700 0.027 0.000 2.589 494 S HA 0.119 4.586 4.470 -0.005 0.000 0.265 494 S C 1.026 175.657 174.600 0.051 0.000 1.342 494 S CA -0.333 57.920 58.200 0.088 0.000 1.005 494 S CB 1.113 64.374 63.200 0.101 0.000 0.909 494 S HN 0.777 nan 8.310 nan 0.000 0.555 495 K N 0.786 121.241 120.400 0.090 0.000 2.103 495 K HA -0.145 4.172 4.320 -0.005 0.000 0.207 495 K C 1.614 178.252 176.600 0.062 0.000 1.048 495 K CA 1.671 58.000 56.287 0.071 0.000 0.930 495 K CB -0.193 32.362 32.500 0.091 0.000 0.716 495 K HN 0.822 nan 8.250 nan 0.000 0.444 496 E N -1.037 119.201 120.200 0.064 0.000 2.435 496 E HA -0.042 4.305 4.350 -0.005 0.000 0.195 496 E C 1.537 178.163 176.600 0.042 0.000 1.029 496 E CA 0.912 57.343 56.400 0.052 0.000 0.865 496 E CB 0.105 29.835 29.700 0.050 0.000 0.833 496 E HN 0.394 nan 8.360 nan 0.000 0.510 497 G N 0.985 109.808 108.800 0.038 0.000 3.088 497 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.217 497 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.217 497 G C 1.308 176.245 174.900 0.061 0.000 1.159 497 G CA 0.013 45.129 45.100 0.027 0.000 0.760 497 G HN 0.195 nan 8.290 nan 0.000 0.550 498 N N 1.837 120.583 118.700 0.076 0.000 2.058 498 N HA -0.176 4.561 4.740 -0.005 0.000 0.191 498 N C 2.533 178.124 175.510 0.135 0.000 1.037 498 N CA 2.071 55.191 53.050 0.118 0.000 0.848 498 N CB -0.036 38.511 38.487 0.101 0.000 1.021 498 N HN 0.234 nan 8.380 nan 0.000 0.422 499 S N -0.546 115.217 115.700 0.105 0.000 2.423 499 S HA -0.123 4.344 4.470 -0.005 0.000 0.231 499 S C 1.837 176.516 174.600 0.132 0.000 1.014 499 S CA 0.717 58.983 58.200 0.109 0.000 0.965 499 S CB -0.441 62.808 63.200 0.081 0.000 0.785 499 S HN 0.391 nan 8.310 nan 0.000 0.495 500 Q N 0.579 120.461 119.800 0.137 0.000 2.084 500 Q HA -0.043 4.294 4.340 -0.005 0.000 0.202 500 Q C 2.546 178.714 176.000 0.281 0.000 0.978 500 Q CA 1.630 57.549 55.803 0.192 0.000 0.844 500 Q CB -0.431 28.407 28.738 0.166 0.000 0.898 500 Q HN 0.635 nan 8.270 nan 0.000 0.426 501 V N -0.855 119.207 119.914 0.247 0.000 2.591 501 V HA -0.141 3.976 4.120 -0.005 0.000 0.249 501 V C 1.852 178.095 176.094 0.248 0.000 1.053 501 V CA 1.079 63.540 62.300 0.267 0.000 1.068 501 V CB -0.340 31.572 31.823 0.149 0.000 0.689 501 V HN 0.319 nan 8.190 nan 0.000 0.462 502 L N 0.670 122.031 121.223 0.231 0.000 2.012 502 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 502 L C 2.746 179.707 176.870 0.151 0.000 1.073 502 L CA 2.521 57.485 54.840 0.207 0.000 0.748 502 L CB -0.869 41.290 42.059 0.167 0.000 0.891 502 L HN 0.516 nan 8.230 nan 0.000 0.431 503 D N -0.137 120.346 120.400 0.138 0.000 2.144 503 D HA -0.253 4.384 4.640 -0.005 0.000 0.200 503 D C 2.175 178.515 176.300 0.067 0.000 0.978 503 D CA 1.110 55.165 54.000 0.091 0.000 0.833 503 D CB 0.062 40.915 40.800 0.088 0.000 0.961 503 D HN 0.235 nan 8.370 nan 0.000 0.470 504 F N 1.666 121.565 119.950 -0.084 0.000 2.126 504 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 504 F C 2.372 178.086 175.800 -0.144 0.000 1.096 504 F CA 1.839 59.689 58.000 -0.250 0.000 1.255 504 F CB -0.399 38.225 39.000 -0.628 0.000 0.997 504 F HN 0.011 nan 8.300 nan 0.000 0.479 505 A N 0.381 123.280 122.820 0.131 0.000 1.883 505 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 505 A C 2.244 179.821 177.584 -0.011 0.000 1.186 505 A CA 2.049 54.141 52.037 0.092 0.000 0.624 505 A CB -0.718 18.406 19.000 0.208 0.000 0.822 505 A HN 0.470 nan 8.150 nan 0.000 0.444 506 K N -0.699 119.698 120.400 -0.006 0.000 2.063 506 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 506 K C 2.276 178.820 176.600 -0.095 0.000 1.048 506 K CA 1.620 57.889 56.287 -0.030 0.000 0.928 506 K CB -0.214 32.279 32.500 -0.011 0.000 0.713 506 K HN 0.402 nan 8.250 nan 0.000 0.442 507 R N 0.600 120.998 120.500 -0.169 0.000 2.115 507 R HA -0.011 4.325 4.340 -0.005 0.000 0.226 507 R C 1.400 177.533 176.300 -0.278 0.000 1.100 507 R CA 0.877 56.845 56.100 -0.219 0.000 0.980 507 R CB 0.166 30.303 30.300 -0.271 0.000 0.875 507 R HN -0.044 nan 8.270 nan 0.000 0.445 508 K N -0.028 120.138 120.400 -0.390 0.000 2.373 508 K HA 0.291 4.608 4.320 -0.005 0.000 0.202 508 K C 0.044 176.535 176.600 -0.181 0.000 1.025 508 K CA 0.247 56.309 56.287 -0.376 0.000 1.115 508 K CB 0.713 32.794 32.500 -0.699 0.000 0.858 508 K HN 0.083 nan 8.250 nan 0.000 0.525 509 L N 0.000 121.157 121.223 -0.110 0.000 2.949 509 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 509 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 509 L CB 0.000 42.079 42.059 0.034 0.000 0.961 509 L HN 0.000 nan 8.230 nan 0.000 0.502