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 3g9o_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARK 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 0.000 174.636 174.600 0.060 0.000 0.000 437 S CA 0.000 58.173 58.200 -0.044 0.000 0.000 437 S CB 0.000 63.245 63.200 0.076 0.000 0.000 438 H N -0.065 119.000 119.070 -0.009 0.000 3.074 438 H HA 0.604 5.160 4.556 0.000 0.000 0.227 438 H C -0.576 174.751 175.328 -0.002 0.000 1.365 438 H CA -0.430 55.614 56.048 -0.007 0.000 1.078 438 H CB -0.164 29.595 29.762 -0.006 0.000 2.347 438 H HN 0.158 nan 8.280 nan 0.000 0.567 439 M N 1.438 121.004 119.600 -0.058 0.000 2.294 439 M HA 0.279 4.759 4.480 0.000 0.000 0.335 439 M C -0.299 175.998 176.300 -0.005 0.000 1.079 439 M CA -1.010 54.269 55.300 -0.035 0.000 0.982 439 M CB 1.908 34.464 32.600 -0.073 0.000 1.651 439 M HN 0.600 nan 8.290 nan 0.000 0.437 440 C N 4.866 124.174 119.300 0.014 0.000 2.596 440 C HA 0.013 4.473 4.460 0.000 0.000 0.414 440 C C 1.711 176.703 174.990 0.003 0.000 1.396 440 C CA -0.415 58.615 59.018 0.022 0.000 1.698 440 C CB -0.322 27.434 27.740 0.027 0.000 2.572 440 C HN 0.836 nan 8.230 nan 0.000 0.604 441 L N 5.867 127.093 121.223 0.005 0.000 2.478 441 L HA 0.002 4.342 4.340 0.000 0.000 0.223 441 L C 1.976 178.843 176.870 -0.005 0.000 1.140 441 L CA 1.269 56.105 54.840 -0.006 0.000 0.842 441 L CB -0.840 41.214 42.059 -0.007 0.000 0.953 441 L HN 0.775 nan 8.230 nan 0.000 0.452 442 V N -0.732 119.183 119.914 0.002 0.000 2.436 442 V HA -0.140 3.980 4.120 0.000 0.000 0.240 442 V C 2.110 178.193 176.094 -0.020 0.000 1.040 442 V CA 1.412 63.712 62.300 -0.001 0.000 1.052 442 V CB 0.189 32.022 31.823 0.017 0.000 0.707 442 V HN 0.669 nan 8.190 nan 0.000 0.469 443 C N -1.914 117.372 119.300 -0.022 0.000 3.336 443 C HA 0.486 4.946 4.460 0.000 0.000 0.291 443 C C 1.613 176.587 174.990 -0.026 0.000 1.363 443 C CA -0.006 58.990 59.018 -0.036 0.000 1.737 443 C CB 0.152 27.860 27.740 -0.054 0.000 2.274 443 C HN 0.520 nan 8.230 nan 0.000 0.663 444 S N 0.727 116.416 115.700 -0.018 0.000 2.929 444 S HA -0.196 4.274 4.470 0.000 0.000 0.271 444 S C 0.072 174.665 174.600 -0.011 0.000 1.295 444 S CA 1.499 59.688 58.200 -0.018 0.000 1.277 444 S CB -1.725 61.461 63.200 -0.024 0.000 1.557 444 S HN 0.903 nan 8.310 nan 0.000 0.666 445 D N 1.484 121.881 120.400 -0.005 0.000 2.349 445 D HA 0.278 4.918 4.640 0.000 0.000 0.239 445 D C 0.451 176.763 176.300 0.021 0.000 1.315 445 D CA 0.129 54.132 54.000 0.005 0.000 0.937 445 D CB 0.352 41.154 40.800 0.005 0.000 1.133 445 D HN 0.257 nan 8.370 nan 0.000 0.489 446 E N -0.544 119.677 120.200 0.035 0.000 2.299 446 E HA 0.392 4.742 4.350 0.000 0.000 0.272 446 E C -1.163 175.477 176.600 0.067 0.000 1.043 446 E CA -0.346 56.090 56.400 0.061 0.000 0.895 446 E CB 0.494 30.233 29.700 0.064 0.000 1.011 446 E HN 0.349 nan 8.360 nan 0.000 0.432 447 A N 3.908 126.778 122.820 0.083 0.000 2.320 447 A HA 0.331 4.651 4.320 0.000 0.000 0.287 447 A C 1.189 178.825 177.584 0.088 0.000 1.181 447 A CA 0.177 52.266 52.037 0.086 0.000 0.831 447 A CB 0.462 19.506 19.000 0.072 0.000 1.102 447 A HN 0.820 nan 8.150 nan 0.000 0.513 448 S N 2.862 118.631 115.700 0.114 0.000 2.335 448 S HA 0.345 4.815 4.470 0.000 0.000 0.217 448 S C 1.079 175.697 174.600 0.029 0.000 1.032 448 S CA 0.900 59.162 58.200 0.103 0.000 0.985 448 S CB -0.456 62.859 63.200 0.191 0.000 0.896 448 S HN 1.717 nan 8.310 nan 0.000 0.445 449 G N -0.572 108.196 108.800 -0.053 0.000 2.694 449 G HA2 0.414 4.374 3.960 0.000 0.000 0.246 449 G HA3 0.414 4.374 3.960 0.000 0.000 0.246 449 G C -1.627 173.045 174.900 -0.380 0.000 1.205 449 G CA -0.172 44.799 45.100 -0.215 0.000 0.891 449 G HN 0.466 nan 8.290 nan 0.000 0.515 450 C N 1.649 120.695 119.300 -0.424 0.000 2.285 450 C HA 0.760 5.220 4.460 0.000 0.000 0.335 450 C C -0.747 173.917 174.990 -0.544 0.000 1.267 450 C CA -0.527 58.283 59.018 -0.346 0.000 1.762 450 C CB -1.287 26.344 27.740 -0.181 0.000 2.365 450 C HN 0.551 nan 8.230 nan 0.000 0.527 451 H N 4.572 123.577 119.070 -0.107 0.000 2.609 451 H HA 0.253 4.809 4.556 0.000 0.000 0.344 451 H C -0.202 175.035 175.328 -0.152 0.000 1.040 451 H CA -0.261 55.640 56.048 -0.245 0.000 1.216 451 H CB 0.825 30.445 29.762 -0.236 0.000 1.529 451 H HN 0.804 nan 8.280 nan 0.000 0.519 452 Y N 1.263 121.640 120.300 0.129 0.000 3.978 452 Y HA -0.267 4.283 4.550 0.000 0.000 0.219 452 Y C 1.601 177.503 175.900 0.003 0.000 1.153 452 Y CA 1.516 59.664 58.100 0.081 0.000 1.718 452 Y CB -1.897 36.627 38.460 0.107 0.000 1.541 452 Y HN 1.128 nan 8.280 nan 0.000 0.640 453 G N -2.700 106.147 108.800 0.078 0.000 2.179 453 G HA2 -0.048 3.912 3.960 0.000 0.000 0.220 453 G HA3 -0.048 3.912 3.960 0.000 0.000 0.220 453 G C -0.310 174.589 174.900 -0.002 0.000 0.990 453 G CA -0.276 44.844 45.100 0.033 0.000 0.646 453 G HN 0.733 nan 8.290 nan 0.000 0.517 454 V N 1.034 120.944 119.914 -0.008 0.000 2.760 454 V HA 0.646 4.766 4.120 0.000 0.000 0.309 454 V C 0.105 176.190 176.094 -0.015 0.000 1.077 454 V CA -0.942 61.348 62.300 -0.017 0.000 0.910 454 V CB 1.927 33.734 31.823 -0.027 0.000 1.008 454 V HN 0.543 nan 8.190 nan 0.000 0.424 455 L N 5.503 126.713 121.223 -0.020 0.000 2.597 455 L HA 0.492 4.832 4.340 0.000 0.000 0.271 455 L C 0.403 177.294 176.870 0.034 0.000 1.157 455 L CA 1.226 56.057 54.840 -0.014 0.000 0.928 455 L CB -0.235 41.816 42.059 -0.012 0.000 1.216 455 L HN 1.040 nan 8.230 nan 0.000 0.481 456 T N 1.602 116.216 114.554 0.100 0.000 2.841 456 T HA 0.618 4.968 4.350 0.000 0.000 0.296 456 T C 0.175 174.997 174.700 0.203 0.000 1.166 456 T CA -0.452 61.737 62.100 0.148 0.000 1.007 456 T CB 0.708 69.679 68.868 0.171 0.000 1.253 456 T HN 0.829 nan 8.240 nan 0.000 0.511 457 C N -0.008 119.368 119.300 0.127 0.000 2.396 457 C HA 0.883 5.343 4.460 0.000 0.000 0.359 457 C C 2.372 177.391 174.990 0.048 0.000 1.307 457 C CA 0.136 59.213 59.018 0.099 0.000 2.392 457 C CB -0.376 27.396 27.740 0.053 0.000 2.245 457 C HN 1.150 nan 8.230 nan 0.000 0.615 458 G N 0.592 109.402 108.800 0.016 0.000 2.422 458 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 458 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 458 G C 1.667 176.549 174.900 -0.030 0.000 1.146 458 G CA 1.387 46.447 45.100 -0.066 0.000 0.769 458 G HN 1.136 nan 8.290 nan 0.000 0.547 459 S N -0.389 115.319 115.700 0.014 0.000 2.383 459 S HA -0.123 4.347 4.470 0.000 0.000 0.227 459 S C 2.293 176.951 174.600 0.097 0.000 1.026 459 S CA 1.346 59.572 58.200 0.044 0.000 0.981 459 S CB -0.785 62.428 63.200 0.021 0.000 0.818 459 S HN 0.308 nan 8.310 nan 0.000 0.472 460 C N 2.054 121.405 119.300 0.085 0.000 2.450 460 C HA 0.158 4.618 4.460 0.000 0.000 0.279 460 C C 2.799 177.948 174.990 0.265 0.000 1.335 460 C CA 0.787 59.904 59.018 0.165 0.000 1.749 460 C CB -0.997 26.806 27.740 0.104 0.000 1.963 460 C HN 0.785 nan 8.230 nan 0.000 0.501 461 K N 0.934 121.415 120.400 0.135 0.000 2.009 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.003 178.775 176.600 0.286 0.000 1.049 461 K CA 1.954 58.332 56.287 0.153 0.000 0.929 461 K CB -0.500 31.791 32.500 -0.348 0.000 0.714 461 K HN 0.323 nan 8.250 nan 0.000 0.440 462 V N 0.852 120.868 119.914 0.169 0.000 2.548 462 V HA -0.144 3.976 4.120 0.000 0.000 0.249 462 V C 1.978 178.174 176.094 0.170 0.000 1.055 462 V CA 1.538 63.932 62.300 0.158 0.000 1.065 462 V CB -0.534 31.345 31.823 0.093 0.000 0.681 462 V HN 0.467 nan 8.190 nan 0.000 0.462 463 F N 0.275 120.275 119.950 0.083 0.000 2.126 463 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 463 F C 1.930 177.777 175.800 0.078 0.000 1.096 463 F CA 2.493 60.526 58.000 0.055 0.000 1.255 463 F CB -0.499 38.527 39.000 0.044 0.000 0.997 463 F HN 0.303 nan 8.300 nan 0.000 0.479 464 F N 1.370 121.380 119.950 0.100 0.000 2.102 464 F HA -0.144 4.384 4.527 0.001 0.000 0.298 464 F C 2.481 178.176 175.800 -0.174 0.000 1.105 464 F CA 2.231 60.229 58.000 -0.004 0.000 1.239 464 F CB -0.776 38.337 39.000 0.188 0.000 0.991 464 F HN -0.061 nan 8.300 nan 0.000 0.474 465 K N 0.121 120.428 120.400 -0.156 0.000 2.063 465 K HA -0.193 4.128 4.320 0.000 0.000 0.208 465 K C 2.288 178.694 176.600 -0.322 0.000 1.048 465 K CA 1.654 57.753 56.287 -0.312 0.000 0.928 465 K CB -0.147 32.307 32.500 -0.076 0.000 0.713 465 K HN 0.207 nan 8.250 nan 0.000 0.442 466 R N -0.330 120.016 120.500 -0.255 0.000 2.096 466 R HA -0.070 4.270 4.340 0.000 0.000 0.235 466 R C 2.328 178.458 176.300 -0.284 0.000 1.127 466 R CA 1.168 57.137 56.100 -0.218 0.000 0.968 466 R CB -0.268 29.944 30.300 -0.146 0.000 0.861 466 R HN 0.244 nan 8.270 nan 0.000 0.440 467 A N 0.468 122.914 122.820 -0.623 0.000 1.898 467 A HA -0.086 4.234 4.320 0.000 0.000 0.216 467 A C 2.292 179.475 177.584 -0.668 0.000 1.181 467 A CA 1.200 52.742 52.037 -0.824 0.000 0.620 467 A CB -0.345 17.769 19.000 -1.476 0.000 0.819 467 A HN 0.106 nan 8.150 nan 0.000 0.442 468 V N -0.006 119.517 119.914 -0.652 0.000 2.323 468 V HA -0.197 3.924 4.120 0.000 0.000 0.244 468 V C 2.355 178.283 176.094 -0.277 0.000 1.041 468 V CA 2.134 64.181 62.300 -0.421 0.000 1.025 468 V CB -0.697 30.798 31.823 -0.546 0.000 0.656 468 V HN 0.609 nan 8.190 nan 0.000 0.451 469 E N 0.131 120.165 120.200 -0.275 0.000 2.170 469 E HA 0.081 4.431 4.350 0.000 0.000 0.191 469 E C 1.337 177.815 176.600 -0.204 0.000 0.981 469 E CA 0.564 56.844 56.400 -0.200 0.000 0.830 469 E CB -0.093 29.504 29.700 -0.171 0.000 0.775 469 E HN 0.613 nan 8.360 nan 0.000 0.470 470 G N 0.813 109.470 108.800 -0.238 0.000 2.562 470 G HA2 0.171 4.131 3.960 0.000 0.000 0.275 470 G HA3 0.171 4.131 3.960 0.000 0.000 0.275 470 G C -0.606 173.990 174.900 -0.506 0.000 1.196 470 G CA -0.365 44.503 45.100 -0.388 0.000 0.908 470 G HN -0.054 nan 8.290 nan 0.000 0.524 471 Q N 0.151 119.584 119.800 -0.611 0.000 2.372 471 Q HA 0.465 4.805 4.340 0.000 0.000 0.259 471 Q C -1.140 174.418 176.000 -0.736 0.000 0.993 471 Q CA -0.423 55.084 55.803 -0.494 0.000 0.854 471 Q CB 0.739 29.307 28.738 -0.284 0.000 1.231 471 Q HN 0.744 nan 8.270 nan 0.000 0.462 472 H N 0.428 119.279 119.070 -0.366 0.000 2.928 472 H HA 0.504 5.060 4.556 -0.000 0.000 0.371 472 H C -0.890 174.184 175.328 -0.424 0.000 1.186 472 H CA -1.097 54.699 56.048 -0.420 0.000 1.134 472 H CB 1.160 30.509 29.762 -0.688 0.000 1.824 472 H HN 0.363 nan 8.280 nan 0.000 0.554 473 N N 1.917 120.541 118.700 -0.127 0.000 2.800 473 N HA 0.106 4.847 4.740 0.000 0.000 0.240 473 N C -1.093 174.438 175.510 0.035 0.000 1.096 473 N CA -0.303 52.707 53.050 -0.066 0.000 0.877 473 N CB 0.414 38.893 38.487 -0.013 0.000 1.138 473 N HN 0.394 nan 8.380 nan 0.000 0.509 474 Y N 1.206 121.569 120.300 0.105 0.000 2.497 474 Y HA 0.185 4.735 4.550 -0.000 0.000 0.334 474 Y C 0.487 176.440 175.900 0.087 0.000 1.199 474 Y CA -0.252 57.903 58.100 0.091 0.000 1.425 474 Y CB 0.540 39.068 38.460 0.115 0.000 1.291 474 Y HN 0.326 nan 8.280 nan 0.000 0.562 475 L N 3.519 124.886 121.223 0.240 0.000 2.436 475 L HA 0.484 4.824 4.340 0.000 0.000 0.268 475 L C -0.888 176.046 176.870 0.107 0.000 0.974 475 L CA -0.909 54.018 54.840 0.144 0.000 0.826 475 L CB 1.420 43.540 42.059 0.102 0.000 1.291 475 L HN 0.836 nan 8.230 nan 0.000 0.406 476 C N 3.767 123.117 119.300 0.083 0.000 2.644 476 C HA 0.604 5.064 4.460 0.000 0.000 0.417 476 C C 1.643 176.657 174.990 0.040 0.000 1.304 476 C CA 0.189 59.239 59.018 0.052 0.000 2.035 476 C CB 0.229 27.995 27.740 0.044 0.000 2.673 476 C HN 0.984 nan 8.230 nan 0.000 0.602 477 A N 3.970 126.806 122.820 0.027 0.000 2.345 477 A HA 0.450 4.770 4.320 0.000 0.000 0.225 477 A C 1.168 178.761 177.584 0.015 0.000 1.243 477 A CA 0.761 52.811 52.037 0.022 0.000 0.875 477 A CB -0.311 18.700 19.000 0.018 0.000 0.929 477 A HN 1.156 nan 8.150 nan 0.000 0.502 478 G N -0.336 108.472 108.800 0.014 0.000 2.887 478 G HA2 0.392 4.352 3.960 0.000 0.000 0.210 478 G HA3 0.392 4.352 3.960 0.000 0.000 0.210 478 G C 0.578 175.485 174.900 0.011 0.000 1.964 478 G CA -0.274 44.832 45.100 0.009 0.000 0.738 478 G HN 0.245 nan 8.290 nan 0.000 0.790 479 R N -0.266 120.240 120.500 0.010 0.000 2.563 479 R HA 0.245 4.585 4.340 0.000 0.000 0.443 479 R C -0.084 176.223 176.300 0.012 0.000 0.956 479 R CA -0.389 55.717 56.100 0.011 0.000 1.141 479 R CB 0.481 30.785 30.300 0.007 0.000 1.553 479 R HN 0.318 nan 8.270 nan 0.000 0.577 480 N N 1.458 120.168 118.700 0.016 0.000 2.747 480 N HA -0.208 4.532 4.740 0.000 0.000 0.249 480 N C -0.713 174.805 175.510 0.012 0.000 1.107 480 N CA 1.577 54.638 53.050 0.019 0.000 0.707 480 N CB -0.718 37.782 38.487 0.021 0.000 1.054 480 N HN 0.394 nan 8.380 nan 0.000 0.555 481 D N -0.552 119.852 120.400 0.007 0.000 3.118 481 D HA 0.214 4.854 4.640 0.000 0.000 0.352 481 D C -0.441 175.857 176.300 -0.004 0.000 1.498 481 D CA -0.267 53.734 54.000 0.002 0.000 0.759 481 D CB -0.265 40.536 40.800 0.001 0.000 1.251 481 D HN 0.205 nan 8.370 nan 0.000 0.504 482 C N 0.655 119.952 119.300 -0.006 0.000 2.652 482 C HA 0.383 4.843 4.460 0.000 0.000 0.412 482 C C 1.109 176.086 174.990 -0.021 0.000 1.294 482 C CA -0.633 58.376 59.018 -0.015 0.000 2.127 482 C CB -0.205 27.522 27.740 -0.022 0.000 2.691 482 C HN 0.335 nan 8.230 nan 0.000 0.615 483 I N 4.141 124.697 120.570 -0.024 0.000 2.452 483 I HA 0.142 4.312 4.170 0.000 0.000 0.287 483 I C 0.028 176.120 176.117 -0.041 0.000 1.079 483 I CA 0.627 61.911 61.300 -0.028 0.000 1.387 483 I CB 0.153 38.138 38.000 -0.025 0.000 1.404 483 I HN 0.364 nan 8.210 nan 0.000 0.522 484 I N 6.703 127.246 120.570 -0.044 0.000 2.371 484 I HA 0.288 4.458 4.170 0.000 0.000 0.282 484 I C -0.339 175.745 176.117 -0.055 0.000 1.031 484 I CA -0.366 60.896 61.300 -0.063 0.000 1.180 484 I CB 0.332 38.289 38.000 -0.071 0.000 1.336 484 I HN 0.577 nan 8.210 nan 0.000 0.467 485 D N 4.738 125.104 120.400 -0.056 0.000 2.714 485 D HA 0.267 4.908 4.640 0.000 0.000 0.278 485 D C 0.815 177.085 176.300 -0.051 0.000 1.102 485 D CA -0.785 53.188 54.000 -0.046 0.000 1.108 485 D CB 1.194 41.973 40.800 -0.034 0.000 1.444 485 D HN 0.187 nan 8.370 nan 0.000 0.568 486 K N -0.474 119.903 120.400 -0.038 0.000 2.074 486 K HA -0.141 4.179 4.320 0.000 0.000 0.209 486 K C 1.717 178.292 176.600 -0.042 0.000 1.048 486 K CA 1.453 57.718 56.287 -0.037 0.000 0.926 486 K CB -0.263 32.223 32.500 -0.023 0.000 0.713 486 K HN 0.534 nan 8.250 nan 0.000 0.444 487 I N 0.163 120.711 120.570 -0.037 0.000 2.277 487 I HA -0.163 4.007 4.170 0.000 0.000 0.243 487 I C 2.283 178.371 176.117 -0.048 0.000 1.094 487 I CA 0.989 62.267 61.300 -0.036 0.000 1.393 487 I CB -0.044 37.940 38.000 -0.028 0.000 1.078 487 I HN 0.049 nan 8.210 nan 0.000 0.417 488 R N 0.766 121.235 120.500 -0.052 0.000 2.299 488 R HA -0.006 4.334 4.340 0.000 0.000 0.197 488 R C 2.172 178.418 176.300 -0.089 0.000 0.971 488 R CA 0.214 56.278 56.100 -0.060 0.000 1.030 488 R CB -0.159 30.110 30.300 -0.050 0.000 0.932 488 R HN 0.417 nan 8.270 nan 0.000 0.477 489 R N 0.958 121.392 120.500 -0.110 0.000 2.193 489 R HA -0.082 4.258 4.340 0.000 0.000 0.229 489 R C 1.154 177.322 176.300 -0.219 0.000 1.110 489 R CA 1.189 57.183 56.100 -0.176 0.000 0.988 489 R CB -0.165 30.021 30.300 -0.190 0.000 0.871 489 R HN 0.073 nan 8.270 nan 0.000 0.458 490 K N 0.719 121.029 120.400 -0.151 0.000 2.365 490 K HA -0.004 4.316 4.320 0.000 0.000 0.199 490 K C 1.074 177.605 176.600 -0.116 0.000 1.045 490 K CA 1.226 57.434 56.287 -0.132 0.000 0.962 490 K CB -0.045 32.409 32.500 -0.076 0.000 0.759 490 K HN 0.475 nan 8.250 nan 0.000 0.469 491 N N -0.538 118.099 118.700 -0.104 0.000 2.415 491 N HA -0.039 4.701 4.740 0.000 0.000 0.176 491 N C 0.016 175.478 175.510 -0.080 0.000 1.042 491 N CA 0.111 53.117 53.050 -0.074 0.000 0.902 491 N CB 0.438 38.892 38.487 -0.054 0.000 0.986 491 N HN -0.020 nan 8.380 nan 0.000 0.447 492 C N 1.135 120.364 119.300 -0.117 0.000 2.949 492 C HA 0.344 4.804 4.460 0.000 0.000 0.306 492 C C -1.893 172.990 174.990 -0.178 0.000 1.045 492 C CA -1.663 57.290 59.018 -0.108 0.000 1.414 492 C CB 0.628 28.331 27.740 -0.061 0.000 1.854 492 C HN 0.184 nan 8.230 nan 0.000 0.487 493 P HA -0.059 nan 4.420 nan 0.000 0.218 493 P C 1.507 178.663 177.300 -0.241 0.000 1.149 493 P CA 1.902 64.740 63.100 -0.437 0.000 0.817 493 P CB 0.183 31.232 31.700 -1.087 0.000 0.785 494 A N -0.707 122.060 122.820 -0.088 0.000 1.858 494 A HA -0.229 4.092 4.320 0.000 0.000 0.216 494 A C 2.426 180.103 177.584 0.155 0.000 1.190 494 A CA 1.943 54.085 52.037 0.175 0.000 0.617 494 A CB -1.690 17.410 19.000 0.165 0.000 0.827 494 A HN 0.224 nan 8.150 nan 0.000 0.443 495 C N -1.453 117.882 119.300 0.059 0.000 2.450 495 C HA 0.024 4.485 4.460 0.000 0.000 0.279 495 C C 2.793 177.813 174.990 0.049 0.000 1.335 495 C CA 0.964 60.008 59.018 0.044 0.000 1.749 495 C CB -1.288 26.455 27.740 0.004 0.000 1.963 495 C HN 0.691 nan 8.230 nan 0.000 0.501 496 R N -0.431 120.070 120.500 0.001 0.000 2.073 496 R HA -0.166 4.174 4.340 0.000 0.000 0.234 496 R C 2.337 178.796 176.300 0.265 0.000 1.134 496 R CA 1.711 57.788 56.100 -0.039 0.000 0.952 496 R CB -0.595 29.439 30.300 -0.444 0.000 0.850 496 R HN 0.559 nan 8.270 nan 0.000 0.433 497 Y N 1.640 122.136 120.300 0.326 0.000 2.145 497 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 497 Y C 2.394 178.463 175.900 0.283 0.000 1.145 497 Y CA 1.898 60.270 58.100 0.453 0.000 1.148 497 Y CB -0.595 38.119 38.460 0.423 0.000 0.981 497 Y HN 0.040 nan 8.280 nan 0.000 0.507 498 R N 0.566 121.171 120.500 0.174 0.000 2.091 498 R HA -0.187 4.153 4.340 0.000 0.000 0.238 498 R C 2.234 178.559 176.300 0.043 0.000 1.136 498 R CA 2.037 58.147 56.100 0.017 0.000 0.959 498 R CB -0.159 30.160 30.300 0.032 0.000 0.856 498 R HN 0.299 nan 8.270 nan 0.000 0.437 499 K N -0.296 120.153 120.400 0.081 0.000 2.097 499 K HA -0.104 4.216 4.320 0.000 0.000 0.205 499 K C 2.250 178.887 176.600 0.062 0.000 1.050 499 K CA 1.389 57.707 56.287 0.052 0.000 0.938 499 K CB -0.113 32.409 32.500 0.036 0.000 0.718 499 K HN 0.285 nan 8.250 nan 0.000 0.442 500 C N 1.128 120.512 119.300 0.141 0.000 2.413 500 C HA -0.114 4.346 4.460 0.000 0.000 0.276 500 C C 2.578 177.574 174.990 0.009 0.000 1.236 500 C CA 0.697 59.774 59.018 0.098 0.000 1.735 500 C CB -0.865 27.082 27.740 0.345 0.000 2.031 500 C HN 0.409 nan 8.230 nan 0.000 0.474 501 L N 0.037 121.312 121.223 0.086 0.000 2.056 501 L HA -0.203 4.137 4.340 0.000 0.000 0.207 501 L C 2.746 179.615 176.870 -0.001 0.000 1.078 501 L CA 1.521 56.385 54.840 0.040 0.000 0.749 501 L CB -0.700 41.336 42.059 -0.039 0.000 0.901 501 L HN 0.448 nan 8.230 nan 0.000 0.433 502 Q N -0.439 119.358 119.800 -0.005 0.000 2.224 502 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 502 Q C 2.211 178.204 176.000 -0.010 0.000 0.970 502 Q CA 1.179 56.978 55.803 -0.007 0.000 0.865 502 Q CB -0.135 28.601 28.738 -0.005 0.000 0.922 502 Q HN 0.540 nan 8.270 nan 0.000 0.445 503 A N 0.061 122.871 122.820 -0.016 0.000 2.206 503 A HA 0.228 4.548 4.320 0.000 0.000 0.211 503 A C 1.419 178.984 177.584 -0.032 0.000 1.158 503 A CA 0.865 52.888 52.037 -0.023 0.000 0.761 503 A CB -0.249 18.736 19.000 -0.026 0.000 0.801 503 A HN 0.438 nan 8.150 nan 0.000 0.473 504 G N -1.425 107.353 108.800 -0.036 0.000 2.140 504 G HA2 -0.207 3.753 3.960 0.000 0.000 0.211 504 G HA3 -0.207 3.753 3.960 0.000 0.000 0.211 504 G C 0.076 174.941 174.900 -0.057 0.000 1.013 504 G CA 0.122 45.206 45.100 -0.027 0.000 0.705 504 G HN 0.358 nan 8.290 nan 0.000 0.508 505 M N 0.508 120.006 119.600 -0.170 0.000 2.238 505 M HA 0.312 4.793 4.480 0.000 0.000 0.347 505 M C 0.407 176.628 176.300 -0.132 0.000 1.173 505 M CA 0.226 55.317 55.300 -0.350 0.000 1.147 505 M CB 0.759 32.720 32.600 -1.064 0.000 1.547 505 M HN 0.283 nan 8.290 nan 0.000 0.455 506 N N 2.257 120.998 118.700 0.067 0.000 2.406 506 N HA 0.172 4.912 4.740 0.000 0.000 0.283 506 N C -0.424 175.245 175.510 0.266 0.000 1.074 506 N CA -0.423 52.770 53.050 0.237 0.000 0.916 506 N CB 1.546 40.120 38.487 0.144 0.000 1.639 506 N HN 0.455 nan 8.380 nan 0.000 0.485 507 L N 2.735 124.076 121.223 0.196 0.000 2.056 507 L HA 0.046 4.386 4.340 0.000 0.000 0.207 507 L C 1.192 178.154 176.870 0.154 0.000 1.078 507 L CA 1.752 56.613 54.840 0.035 0.000 0.749 507 L CB -0.414 41.588 42.059 -0.096 0.000 0.901 507 L HN 0.657 nan 8.230 nan 0.000 0.433 508 E N -0.860 119.413 120.200 0.122 0.000 2.303 508 E HA 0.152 4.502 4.350 0.000 0.000 0.211 508 E C 1.544 178.215 176.600 0.118 0.000 1.223 508 E CA 0.298 56.765 56.400 0.110 0.000 1.344 508 E CB 0.060 29.803 29.700 0.071 0.000 1.299 508 E HN 0.349 nan 8.360 nan 0.000 0.441 509 A N 0.857 123.776 122.820 0.164 0.000 2.066 509 A HA -0.076 4.245 4.320 0.000 0.000 0.218 509 A C 1.934 179.576 177.584 0.095 0.000 1.157 509 A CA 0.543 52.657 52.037 0.129 0.000 0.670 509 A CB -0.015 19.079 19.000 0.157 0.000 0.804 509 A HN 0.136 nan 8.150 nan 0.000 0.453 510 R N -0.247 120.314 120.500 0.102 0.000 2.328 510 R HA 0.056 4.396 4.340 0.000 0.000 0.200 510 R C -0.135 176.197 176.300 0.054 0.000 0.983 510 R CA 0.478 56.619 56.100 0.068 0.000 1.062 510 R CB 0.002 30.343 30.300 0.069 0.000 0.956 510 R HN 0.491 nan 8.270 nan 0.000 0.479 511 K N 0.000 120.434 120.400 0.057 0.000 2.780 511 K HA 0.000 4.320 4.320 0.000 0.000 0.191 511 K CA 0.000 56.313 56.287 0.044 0.000 0.838 511 K CB 0.000 32.526 32.500 0.044 0.000 1.064 511 K HN 0.000 nan 8.250 nan 0.000 0.543