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 3g6r_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEAR 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 S HA 0.000 nan 4.470 nan 0.000 0.000 437 S C 0.000 174.689 174.600 0.148 0.000 0.000 437 S CA 0.000 58.240 58.200 0.067 0.000 0.000 437 S CB 0.000 63.218 63.200 0.029 0.000 0.000 438 H N 2.150 121.216 119.070 -0.007 0.000 3.192 438 H HA 0.254 4.810 4.556 0.001 0.000 0.247 438 H C -0.349 174.980 175.328 0.001 0.000 1.203 438 H CA 0.113 56.159 56.048 -0.004 0.000 0.973 438 H CB 0.180 29.940 29.762 -0.004 0.000 2.500 438 H HN 0.838 nan 8.280 nan 0.000 0.678 439 M N -0.201 119.388 119.600 -0.018 0.000 2.423 439 M HA 0.340 4.820 4.480 0.001 0.000 0.335 439 M C 0.120 176.377 176.300 -0.071 0.000 1.177 439 M CA -0.656 54.624 55.300 -0.033 0.000 1.038 439 M CB 1.630 34.228 32.600 -0.003 0.000 1.641 439 M HN 0.104 nan 8.290 nan 0.000 0.455 440 C N 3.686 122.951 119.300 -0.059 0.000 2.642 440 C HA 0.140 4.601 4.460 0.001 0.000 0.420 440 C C 1.420 176.386 174.990 -0.039 0.000 1.349 440 C CA -0.277 58.711 59.018 -0.049 0.000 1.821 440 C CB -0.441 27.283 27.740 -0.026 0.000 2.637 440 C HN 0.954 nan 8.230 nan 0.000 0.605 441 L N 5.775 126.974 121.223 -0.040 0.000 2.599 441 L HA 0.079 4.419 4.340 0.001 0.000 0.230 441 L C 1.756 178.604 176.870 -0.035 0.000 1.141 441 L CA 1.101 55.918 54.840 -0.038 0.000 0.877 441 L CB -0.303 41.730 42.059 -0.043 0.000 1.009 441 L HN 0.779 nan 8.230 nan 0.000 0.447 442 V N -1.718 118.177 119.914 -0.032 0.000 2.627 442 V HA -0.101 4.020 4.120 0.001 0.000 0.239 442 V C 1.851 177.920 176.094 -0.040 0.000 1.077 442 V CA 1.273 63.553 62.300 -0.034 0.000 1.103 442 V CB 0.402 32.211 31.823 -0.024 0.000 0.802 442 V HN 0.616 nan 8.190 nan 0.000 0.482 443 C N -1.861 117.415 119.300 -0.040 0.000 3.336 443 C HA 0.493 4.953 4.460 0.001 0.000 0.291 443 C C 1.573 176.543 174.990 -0.032 0.000 1.363 443 C CA -0.006 58.985 59.018 -0.044 0.000 1.737 443 C CB 0.144 27.850 27.740 -0.056 0.000 2.274 443 C HN 0.515 nan 8.230 nan 0.000 0.663 444 S N 0.848 116.532 115.700 -0.027 0.000 3.084 444 S HA -0.191 4.280 4.470 0.001 0.000 0.277 444 S C 0.017 174.609 174.600 -0.014 0.000 1.295 444 S CA 1.429 59.617 58.200 -0.020 0.000 1.170 444 S CB -1.722 61.468 63.200 -0.018 0.000 1.412 444 S HN 0.925 nan 8.310 nan 0.000 0.669 445 D N 1.608 122.000 120.400 -0.015 0.000 2.352 445 D HA 0.287 4.928 4.640 0.001 0.000 0.238 445 D C 0.384 176.685 176.300 0.001 0.000 1.286 445 D CA 0.096 54.093 54.000 -0.005 0.000 0.923 445 D CB 0.413 41.209 40.800 -0.006 0.000 1.146 445 D HN 0.345 nan 8.370 nan 0.000 0.471 446 E N -0.033 120.178 120.200 0.018 0.000 2.351 446 E HA 0.373 4.723 4.350 0.001 0.000 0.266 446 E C -0.843 175.763 176.600 0.011 0.000 1.031 446 E CA -0.485 55.938 56.400 0.040 0.000 0.911 446 E CB 0.432 30.177 29.700 0.076 0.000 0.986 446 E HN 0.399 nan 8.360 nan 0.000 0.446 447 A N 3.704 126.476 122.820 -0.080 0.000 2.448 447 A HA 0.261 4.581 4.320 0.001 0.000 0.239 447 A C 0.754 178.284 177.584 -0.092 0.000 1.080 447 A CA 0.400 52.338 52.037 -0.165 0.000 0.779 447 A CB 0.283 19.047 19.000 -0.393 0.000 1.026 447 A HN 0.879 nan 8.150 nan 0.000 0.499 448 S N -0.026 115.691 115.700 0.028 0.000 2.730 448 S HA 0.547 5.017 4.470 0.001 0.000 0.244 448 S C 0.509 175.206 174.600 0.162 0.000 1.022 448 S CA 0.699 58.990 58.200 0.151 0.000 1.014 448 S CB -0.597 62.708 63.200 0.175 0.000 0.963 448 S HN 2.587 nan 8.310 nan 0.000 0.540 449 G N -0.022 108.747 108.800 -0.051 0.000 2.357 449 G HA2 0.182 4.143 3.960 0.001 0.000 0.289 449 G HA3 0.182 4.143 3.960 0.001 0.000 0.289 449 G C -1.263 173.312 174.900 -0.543 0.000 1.302 449 G CA -0.332 44.592 45.100 -0.294 0.000 0.936 449 G HN 0.657 nan 8.290 nan 0.000 0.513 450 C N 1.887 120.844 119.300 -0.572 0.000 2.223 450 C HA 0.753 5.213 4.460 0.001 0.000 0.324 450 C C -0.293 174.376 174.990 -0.535 0.000 1.196 450 C CA -0.711 58.063 59.018 -0.406 0.000 1.628 450 C CB -1.712 25.901 27.740 -0.212 0.000 2.229 450 C HN 0.630 nan 8.230 nan 0.000 0.486 451 H N 4.756 123.756 119.070 -0.116 0.000 2.489 451 H HA 0.252 4.810 4.556 0.002 0.000 0.343 451 H C -0.112 175.127 175.328 -0.148 0.000 1.086 451 H CA -0.226 55.681 56.048 -0.234 0.000 1.198 451 H CB 0.745 30.382 29.762 -0.209 0.000 1.490 451 H HN 0.770 nan 8.280 nan 0.000 0.504 452 Y N 1.021 121.403 120.300 0.135 0.000 3.152 452 Y HA -0.258 4.292 4.550 0.000 0.000 0.212 452 Y C 1.608 177.511 175.900 0.005 0.000 1.198 452 Y CA 1.272 59.423 58.100 0.086 0.000 1.220 452 Y CB -2.012 36.525 38.460 0.129 0.000 1.326 452 Y HN 1.150 nan 8.280 nan 0.000 0.562 453 G N -2.244 106.593 108.800 0.061 0.000 2.159 453 G HA2 -0.119 3.842 3.960 0.001 0.000 0.256 453 G HA3 -0.119 3.842 3.960 0.001 0.000 0.256 453 G C -0.262 174.626 174.900 -0.020 0.000 0.977 453 G CA -0.063 45.046 45.100 0.015 0.000 0.652 453 G HN 0.792 nan 8.290 nan 0.000 0.531 454 V N 0.481 120.378 119.914 -0.029 0.000 2.808 454 V HA 0.573 4.694 4.120 0.001 0.000 0.308 454 V C 0.272 176.331 176.094 -0.059 0.000 1.099 454 V CA -1.043 61.229 62.300 -0.047 0.000 0.920 454 V CB 1.894 33.683 31.823 -0.056 0.000 1.014 454 V HN 0.425 nan 8.190 nan 0.000 0.425 455 L N 5.635 126.811 121.223 -0.078 0.000 2.745 455 L HA 0.365 4.705 4.340 0.001 0.000 0.273 455 L C 0.567 177.404 176.870 -0.055 0.000 1.156 455 L CA 1.371 56.148 54.840 -0.105 0.000 0.982 455 L CB -0.174 41.813 42.059 -0.119 0.000 1.295 455 L HN 1.058 nan 8.230 nan 0.000 0.483 456 T N 1.571 116.140 114.554 0.025 0.000 2.838 456 T HA 0.630 4.981 4.350 0.001 0.000 0.292 456 T C 0.211 174.978 174.700 0.112 0.000 1.113 456 T CA -0.424 61.719 62.100 0.071 0.000 1.008 456 T CB 0.801 69.737 68.868 0.113 0.000 1.259 456 T HN 0.769 nan 8.240 nan 0.000 0.520 457 C N 0.004 119.336 119.300 0.053 0.000 2.396 457 C HA 0.882 5.343 4.460 0.001 0.000 0.359 457 C C 2.382 177.365 174.990 -0.012 0.000 1.307 457 C CA 0.157 59.196 59.018 0.034 0.000 2.392 457 C CB -0.306 27.442 27.740 0.013 0.000 2.245 457 C HN 1.147 nan 8.230 nan 0.000 0.615 458 G N 0.825 109.602 108.800 -0.038 0.000 2.418 458 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 458 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 458 G C 1.636 176.520 174.900 -0.026 0.000 1.158 458 G CA 1.450 46.491 45.100 -0.099 0.000 0.771 458 G HN 1.106 nan 8.290 nan 0.000 0.545 459 S N 0.079 115.790 115.700 0.018 0.000 2.356 459 S HA -0.182 4.288 4.470 0.001 0.000 0.223 459 S C 2.326 177.004 174.600 0.129 0.000 1.032 459 S CA 1.397 59.634 58.200 0.062 0.000 1.005 459 S CB -1.035 62.187 63.200 0.038 0.000 0.867 459 S HN 0.334 nan 8.310 nan 0.000 0.449 460 C N 2.327 121.689 119.300 0.103 0.000 2.413 460 C HA -0.008 4.453 4.460 0.001 0.000 0.277 460 C C 2.851 178.016 174.990 0.292 0.000 1.265 460 C CA 1.132 60.259 59.018 0.183 0.000 1.752 460 C CB -1.175 26.623 27.740 0.097 0.000 1.998 460 C HN 0.764 nan 8.230 nan 0.000 0.489 461 K N 0.622 121.126 120.400 0.173 0.000 1.991 461 K HA -0.184 4.136 4.320 0.001 0.000 0.212 461 K C 2.012 178.840 176.600 0.380 0.000 1.049 461 K CA 1.996 58.424 56.287 0.235 0.000 0.932 461 K CB -0.512 31.904 32.500 -0.140 0.000 0.717 461 K HN 0.323 nan 8.250 nan 0.000 0.441 462 V N 0.953 121.010 119.914 0.238 0.000 2.719 462 V HA -0.126 3.994 4.120 0.001 0.000 0.252 462 V C 1.897 178.127 176.094 0.227 0.000 1.065 462 V CA 1.343 63.771 62.300 0.214 0.000 1.086 462 V CB -0.565 31.335 31.823 0.128 0.000 0.700 462 V HN 0.459 nan 8.190 nan 0.000 0.467 463 F N 0.381 120.429 119.950 0.163 0.000 2.161 463 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 463 F C 1.856 177.802 175.800 0.243 0.000 1.089 463 F CA 2.421 60.523 58.000 0.169 0.000 1.282 463 F CB -0.468 38.625 39.000 0.155 0.000 1.010 463 F HN 0.316 nan 8.300 nan 0.000 0.485 464 F N 1.310 121.391 119.950 0.218 0.000 2.163 464 F HA -0.046 4.481 4.527 0.000 0.000 0.297 464 F C 2.368 178.147 175.800 -0.035 0.000 1.094 464 F CA 1.855 59.947 58.000 0.154 0.000 1.290 464 F CB -0.698 38.444 39.000 0.237 0.000 1.017 464 F HN -0.062 nan 8.300 nan 0.000 0.483 465 K N 0.748 121.085 120.400 -0.106 0.000 2.032 465 K HA -0.174 4.147 4.320 0.001 0.000 0.209 465 K C 2.219 178.665 176.600 -0.257 0.000 1.048 465 K CA 1.765 57.894 56.287 -0.264 0.000 0.927 465 K CB -0.373 32.126 32.500 -0.002 0.000 0.712 465 K HN 0.202 nan 8.250 nan 0.000 0.441 466 R N -0.231 120.167 120.500 -0.170 0.000 2.081 466 R HA -0.062 4.279 4.340 0.001 0.000 0.235 466 R C 2.347 178.501 176.300 -0.242 0.000 1.131 466 R CA 1.342 57.350 56.100 -0.154 0.000 0.960 466 R CB -0.498 29.752 30.300 -0.085 0.000 0.856 466 R HN 0.345 nan 8.270 nan 0.000 0.436 467 A N 0.466 123.030 122.820 -0.426 0.000 1.858 467 A HA -0.133 4.187 4.320 0.001 0.000 0.216 467 A C 2.332 179.579 177.584 -0.562 0.000 1.190 467 A CA 1.573 53.303 52.037 -0.512 0.000 0.617 467 A CB -0.738 17.864 19.000 -0.663 0.000 0.827 467 A HN 0.118 nan 8.150 nan 0.000 0.443 468 V N 0.329 119.916 119.914 -0.544 0.000 2.255 468 V HA -0.305 3.815 4.120 0.001 0.000 0.247 468 V C 2.409 178.287 176.094 -0.359 0.000 1.051 468 V CA 2.421 64.456 62.300 -0.442 0.000 1.018 468 V CB -0.972 30.558 31.823 -0.488 0.000 0.641 468 V HN 0.643 nan 8.190 nan 0.000 0.445 469 E N 0.063 120.070 120.200 -0.322 0.000 2.204 469 E HA -0.119 4.232 4.350 0.001 0.000 0.194 469 E C 2.233 178.643 176.600 -0.318 0.000 0.989 469 E CA 1.041 57.287 56.400 -0.257 0.000 0.824 469 E CB -0.332 29.256 29.700 -0.188 0.000 0.756 469 E HN 0.674 nan 8.360 nan 0.000 0.477 470 G N 0.333 108.866 108.800 -0.445 0.000 2.551 470 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 470 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 470 G C 0.435 174.787 174.900 -0.914 0.000 1.137 470 G CA 0.013 44.638 45.100 -0.791 0.000 0.798 470 G HN 0.186 nan 8.290 nan 0.000 0.536 471 Q N -0.719 118.685 119.800 -0.660 0.000 2.434 471 Q HA -0.257 4.084 4.340 0.001 0.000 0.299 471 Q C 0.669 176.358 176.000 -0.520 0.000 1.286 471 Q CA 0.605 56.108 55.803 -0.500 0.000 0.872 471 Q CB -1.767 26.773 28.738 -0.331 0.000 1.193 471 Q HN 0.811 nan 8.270 nan 0.000 0.466 472 H N -0.304 118.462 119.070 -0.506 0.000 2.546 472 H HA 0.040 4.597 4.556 0.002 0.000 0.277 472 H C 0.401 175.465 175.328 -0.439 0.000 1.004 472 H CA 0.589 56.346 56.048 -0.484 0.000 1.231 472 H CB 0.120 29.488 29.762 -0.656 0.000 1.382 472 H HN 0.439 nan 8.280 nan 0.000 0.580 473 N N 0.453 118.926 118.700 -0.379 0.000 2.667 473 N HA -0.220 4.520 4.740 0.001 0.000 0.263 473 N C -1.270 174.191 175.510 -0.082 0.000 1.038 473 N CA -0.118 52.813 53.050 -0.198 0.000 0.749 473 N CB -1.061 37.368 38.487 -0.097 0.000 0.892 473 N HN 0.317 nan 8.380 nan 0.000 0.546 474 Y N 0.138 120.444 120.300 0.010 0.000 2.683 474 Y HA 0.228 4.779 4.550 0.001 0.000 0.340 474 Y C 0.759 176.690 175.900 0.052 0.000 1.245 474 Y CA -0.130 57.992 58.100 0.038 0.000 1.485 474 Y CB 0.332 38.832 38.460 0.067 0.000 1.328 474 Y HN 0.321 nan 8.280 nan 0.000 0.603 475 L N 3.120 124.479 121.223 0.226 0.000 2.410 475 L HA 0.491 4.832 4.340 0.001 0.000 0.270 475 L C -0.724 176.209 176.870 0.106 0.000 0.983 475 L CA -0.678 54.244 54.840 0.136 0.000 0.822 475 L CB 1.382 43.496 42.059 0.092 0.000 1.285 475 L HN 0.884 nan 8.230 nan 0.000 0.409 476 C N 3.505 122.859 119.300 0.089 0.000 2.657 476 C HA 0.621 5.082 4.460 0.001 0.000 0.404 476 C C 1.609 176.624 174.990 0.041 0.000 1.291 476 C CA 0.181 59.235 59.018 0.060 0.000 2.218 476 C CB 0.537 28.312 27.740 0.058 0.000 2.687 476 C HN 0.983 nan 8.230 nan 0.000 0.634 477 A N 3.318 126.154 122.820 0.026 0.000 2.348 477 A HA 0.482 4.802 4.320 0.001 0.000 0.224 477 A C 1.091 178.684 177.584 0.015 0.000 1.227 477 A CA 0.776 52.825 52.037 0.019 0.000 0.885 477 A CB -0.308 18.698 19.000 0.011 0.000 0.933 477 A HN 1.190 nan 8.150 nan 0.000 0.506 478 G N -0.331 108.479 108.800 0.016 0.000 2.851 478 G HA2 0.394 4.355 3.960 0.001 0.000 0.208 478 G HA3 0.394 4.355 3.960 0.001 0.000 0.208 478 G C 0.494 175.404 174.900 0.016 0.000 1.894 478 G CA -0.299 44.809 45.100 0.013 0.000 0.732 478 G HN 0.212 nan 8.290 nan 0.000 0.802 479 R N -0.085 120.425 120.500 0.016 0.000 2.616 479 R HA 0.270 4.611 4.340 0.001 0.000 0.427 479 R C -0.032 176.281 176.300 0.022 0.000 1.030 479 R CA -0.387 55.724 56.100 0.018 0.000 1.133 479 R CB 0.490 30.798 30.300 0.013 0.000 1.444 479 R HN 0.317 nan 8.270 nan 0.000 0.578 480 N N 2.146 120.863 118.700 0.028 0.000 2.747 480 N HA -0.162 4.578 4.740 0.001 0.000 0.249 480 N C -0.839 174.688 175.510 0.027 0.000 1.107 480 N CA 1.878 54.950 53.050 0.036 0.000 0.707 480 N CB -0.834 37.677 38.487 0.040 0.000 1.054 480 N HN 0.590 nan 8.380 nan 0.000 0.555 481 D N -2.487 117.924 120.400 0.018 0.000 2.822 481 D HA 0.155 4.796 4.640 0.001 0.000 0.327 481 D C -0.056 176.246 176.300 0.004 0.000 1.577 481 D CA -0.401 53.606 54.000 0.011 0.000 0.785 481 D CB -1.024 39.781 40.800 0.008 0.000 1.199 481 D HN 0.125 nan 8.370 nan 0.000 0.443 482 C N 1.198 120.500 119.300 0.003 0.000 2.634 482 C HA 0.164 4.625 4.460 0.001 0.000 0.417 482 C C 1.271 176.253 174.990 -0.014 0.000 1.334 482 C CA -0.545 58.469 59.018 -0.007 0.000 1.829 482 C CB -0.504 27.229 27.740 -0.012 0.000 2.665 482 C HN 0.367 nan 8.230 nan 0.000 0.614 483 I N 4.626 125.185 120.570 -0.017 0.000 2.598 483 I HA 0.096 4.267 4.170 0.001 0.000 0.284 483 I C 0.169 176.265 176.117 -0.034 0.000 1.140 483 I CA 0.647 61.934 61.300 -0.022 0.000 1.420 483 I CB 0.158 38.146 38.000 -0.020 0.000 1.387 483 I HN 0.402 nan 8.210 nan 0.000 0.553 484 I N 6.397 126.944 120.570 -0.039 0.000 2.460 484 I HA 0.226 4.397 4.170 0.001 0.000 0.277 484 I C -0.291 175.796 176.117 -0.050 0.000 1.057 484 I CA -0.415 60.851 61.300 -0.056 0.000 1.179 484 I CB 0.073 38.032 38.000 -0.068 0.000 1.329 484 I HN 0.571 nan 8.210 nan 0.000 0.478 485 D N 4.450 124.823 120.400 -0.046 0.000 2.666 485 D HA 0.308 4.949 4.640 0.001 0.000 0.252 485 D C 0.994 177.268 176.300 -0.043 0.000 1.143 485 D CA -0.642 53.335 54.000 -0.038 0.000 1.096 485 D CB 1.055 41.838 40.800 -0.028 0.000 1.260 485 D HN 0.089 nan 8.370 nan 0.000 0.633 486 K N -0.486 119.894 120.400 -0.033 0.000 2.031 486 K HA -0.016 4.304 4.320 0.001 0.000 0.205 486 K C 1.761 178.341 176.600 -0.033 0.000 1.049 486 K CA 0.975 57.243 56.287 -0.031 0.000 0.939 486 K CB -0.713 31.775 32.500 -0.019 0.000 0.717 486 K HN 0.375 nan 8.250 nan 0.000 0.438 487 I N 0.768 121.322 120.570 -0.028 0.000 2.614 487 I HA -0.037 4.134 4.170 0.001 0.000 0.258 487 I C 0.974 177.070 176.117 -0.034 0.000 1.189 487 I CA 1.253 62.537 61.300 -0.026 0.000 1.462 487 I CB -0.032 37.956 38.000 -0.020 0.000 1.092 487 I HN 0.187 nan 8.210 nan 0.000 0.442 488 R N -0.316 120.158 120.500 -0.042 0.000 2.565 488 R HA 0.211 4.552 4.340 0.001 0.000 0.347 488 R C 1.706 177.961 176.300 -0.075 0.000 1.010 488 R CA -0.021 56.048 56.100 -0.051 0.000 1.126 488 R CB 0.139 30.413 30.300 -0.044 0.000 1.331 488 R HN 0.379 nan 8.270 nan 0.000 0.552 489 R N 0.844 121.290 120.500 -0.090 0.000 2.237 489 R HA -0.032 4.309 4.340 0.001 0.000 0.219 489 R C 0.943 177.135 176.300 -0.181 0.000 1.080 489 R CA 0.953 56.969 56.100 -0.141 0.000 0.995 489 R CB -0.127 30.083 30.300 -0.149 0.000 0.875 489 R HN 0.040 nan 8.270 nan 0.000 0.462 490 K N 0.895 121.219 120.400 -0.128 0.000 2.366 490 K HA 0.032 4.352 4.320 0.001 0.000 0.198 490 K C 1.252 177.785 176.600 -0.112 0.000 1.044 490 K CA 0.950 57.164 56.287 -0.121 0.000 0.973 490 K CB -0.118 32.339 32.500 -0.071 0.000 0.767 490 K HN 0.396 nan 8.250 nan 0.000 0.475 491 N N 0.333 118.976 118.700 -0.096 0.000 2.244 491 N HA -0.106 4.634 4.740 0.001 0.000 0.183 491 N C 0.248 175.709 175.510 -0.081 0.000 1.016 491 N CA 0.608 53.614 53.050 -0.073 0.000 0.866 491 N CB 0.151 38.605 38.487 -0.055 0.000 0.980 491 N HN 0.056 nan 8.380 nan 0.000 0.430 492 C N 0.902 120.137 119.300 -0.108 0.000 2.789 492 C HA 0.344 4.804 4.460 0.001 0.000 0.324 492 C C -1.906 172.998 174.990 -0.143 0.000 1.042 492 C CA -1.625 57.335 59.018 -0.096 0.000 1.396 492 C CB 0.874 28.585 27.740 -0.048 0.000 1.870 492 C HN 0.163 nan 8.230 nan 0.000 0.470 493 P HA -0.035 nan 4.420 nan 0.000 0.220 493 P C 1.488 178.738 177.300 -0.082 0.000 1.148 493 P CA 1.653 64.553 63.100 -0.334 0.000 0.803 493 P CB 0.233 31.312 31.700 -1.035 0.000 0.782 494 A N -1.005 121.830 122.820 0.024 0.000 1.877 494 A HA -0.222 4.099 4.320 0.001 0.000 0.216 494 A C 2.353 180.079 177.584 0.237 0.000 1.186 494 A CA 1.785 53.981 52.037 0.265 0.000 0.620 494 A CB -1.659 17.467 19.000 0.210 0.000 0.822 494 A HN 0.210 nan 8.150 nan 0.000 0.443 495 C N -1.465 117.902 119.300 0.112 0.000 2.457 495 C HA 0.028 4.489 4.460 0.001 0.000 0.278 495 C C 2.799 177.834 174.990 0.075 0.000 1.309 495 C CA 0.987 60.053 59.018 0.081 0.000 1.735 495 C CB -1.228 26.528 27.740 0.026 0.000 1.992 495 C HN 0.691 nan 8.230 nan 0.000 0.493 496 R N -0.514 120.003 120.500 0.029 0.000 2.073 496 R HA -0.165 4.176 4.340 0.001 0.000 0.234 496 R C 2.275 178.708 176.300 0.221 0.000 1.134 496 R CA 1.758 57.834 56.100 -0.040 0.000 0.952 496 R CB -0.580 29.472 30.300 -0.413 0.000 0.850 496 R HN 0.607 nan 8.270 nan 0.000 0.433 497 Y N 1.413 121.930 120.300 0.361 0.000 2.114 497 Y HA -0.243 4.307 4.550 0.001 0.000 0.284 497 Y C 2.502 178.594 175.900 0.319 0.000 1.143 497 Y CA 2.139 60.557 58.100 0.531 0.000 1.135 497 Y CB -0.422 38.385 38.460 0.578 0.000 0.980 497 Y HN -0.002 nan 8.280 nan 0.000 0.499 498 R N 0.631 121.234 120.500 0.172 0.000 2.117 498 R HA -0.243 4.098 4.340 0.001 0.000 0.243 498 R C 2.381 178.667 176.300 -0.023 0.000 1.143 498 R CA 2.159 58.272 56.100 0.022 0.000 0.968 498 R CB -0.329 30.028 30.300 0.094 0.000 0.863 498 R HN 0.367 nan 8.270 nan 0.000 0.444 499 K N -0.313 120.097 120.400 0.017 0.000 2.103 499 K HA -0.083 4.238 4.320 0.001 0.000 0.204 499 K C 2.015 178.589 176.600 -0.043 0.000 1.052 499 K CA 1.313 57.593 56.287 -0.011 0.000 0.945 499 K CB -0.051 32.445 32.500 -0.006 0.000 0.722 499 K HN 0.259 nan 8.250 nan 0.000 0.443 500 C N 0.946 120.232 119.300 -0.024 0.000 2.413 500 C HA -0.112 4.349 4.460 0.001 0.000 0.276 500 C C 2.462 177.321 174.990 -0.219 0.000 1.248 500 C CA 0.639 59.591 59.018 -0.110 0.000 1.742 500 C CB -0.812 26.943 27.740 0.024 0.000 2.017 500 C HN 0.495 nan 8.230 nan 0.000 0.481 501 L N -0.115 120.994 121.223 -0.191 0.000 2.072 501 L HA -0.186 4.155 4.340 0.001 0.000 0.205 501 L C 2.744 179.550 176.870 -0.107 0.000 1.079 501 L CA 1.520 56.261 54.840 -0.165 0.000 0.752 501 L CB -0.741 41.202 42.059 -0.193 0.000 0.906 501 L HN 0.443 nan 8.230 nan 0.000 0.436 502 Q N -0.358 119.392 119.800 -0.082 0.000 2.224 502 Q HA -0.121 4.220 4.340 0.001 0.000 0.203 502 Q C 2.202 178.168 176.000 -0.058 0.000 0.970 502 Q CA 1.284 57.055 55.803 -0.053 0.000 0.865 502 Q CB -0.152 28.565 28.738 -0.035 0.000 0.922 502 Q HN 0.515 nan 8.270 nan 0.000 0.445 503 A N 0.064 122.838 122.820 -0.078 0.000 2.167 503 A HA 0.207 4.527 4.320 0.001 0.000 0.214 503 A C 1.507 179.042 177.584 -0.082 0.000 1.151 503 A CA 0.963 52.954 52.037 -0.075 0.000 0.735 503 A CB -0.245 18.705 19.000 -0.083 0.000 0.802 503 A HN 0.456 nan 8.150 nan 0.000 0.467 504 G N -1.794 106.947 108.800 -0.098 0.000 2.134 504 G HA2 -0.193 3.767 3.960 0.001 0.000 0.209 504 G HA3 -0.193 3.767 3.960 0.001 0.000 0.209 504 G C 0.105 174.939 174.900 -0.110 0.000 0.993 504 G CA 0.070 45.123 45.100 -0.078 0.000 0.669 504 G HN 0.337 nan 8.290 nan 0.000 0.519 505 M N 0.434 119.890 119.600 -0.240 0.000 2.245 505 M HA 0.359 4.840 4.480 0.001 0.000 0.344 505 M C 0.415 176.591 176.300 -0.206 0.000 1.170 505 M CA 0.291 55.356 55.300 -0.391 0.000 1.135 505 M CB 0.776 32.750 32.600 -1.043 0.000 1.574 505 M HN 0.290 nan 8.290 nan 0.000 0.452 506 N N 1.805 120.522 118.700 0.029 0.000 2.555 506 N HA 0.170 4.911 4.740 0.001 0.000 0.265 506 N C -0.680 174.986 175.510 0.260 0.000 1.135 506 N CA -0.474 52.697 53.050 0.201 0.000 0.925 506 N CB 1.323 39.879 38.487 0.115 0.000 1.662 506 N HN 0.450 nan 8.380 nan 0.000 0.489 507 L N 1.879 123.214 121.223 0.186 0.000 2.376 507 L HA 0.104 4.445 4.340 0.001 0.000 0.219 507 L C 0.095 177.092 176.870 0.211 0.000 1.133 507 L CA 1.360 56.263 54.840 0.105 0.000 0.816 507 L CB -0.520 41.507 42.059 -0.053 0.000 0.933 507 L HN 0.555 nan 8.230 nan 0.000 0.449 508 E N -0.354 119.942 120.200 0.160 0.000 2.561 508 E HA 0.410 4.761 4.350 0.001 0.000 0.225 508 E C 0.145 176.818 176.600 0.123 0.000 1.035 508 E CA -0.047 56.431 56.400 0.130 0.000 0.904 508 E CB 0.617 30.366 29.700 0.081 0.000 1.291 508 E HN 0.114 nan 8.360 nan 0.000 0.444 509 A N 2.494 125.404 122.820 0.151 0.000 2.797 509 A HA 0.461 4.782 4.320 0.001 0.000 0.296 509 A C 1.211 178.833 177.584 0.063 0.000 1.580 509 A CA -0.024 52.072 52.037 0.097 0.000 1.277 509 A CB -0.769 18.285 19.000 0.090 0.000 1.101 509 A HN 0.623 nan 8.150 nan 0.000 0.562 510 R N 0.000 120.530 120.500 0.050 0.000 0.000 510 R HA 0.000 4.341 4.340 0.001 0.000 0.000 510 R CA 0.000 56.121 56.100 0.036 0.000 0.000 510 R CB 0.000 30.317 30.300 0.028 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000