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 3g8x_1_B DATA FIRST_RESID 439 DATA SEQUENCE MCLVCSDEAS GCHYGVLTCG SCKVFFKRAV EGQHNYLCAG RNDCIIDKIR DATA SEQUENCE RKNCPACRYR KCLQAGMNLE ARKTK 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 439 M HA 0.000 nan 4.480 nan 0.000 0.000 439 M C 0.000 176.300 176.300 0.000 0.000 0.000 439 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 439 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 440 C N 4.819 124.120 119.300 0.002 0.000 2.648 440 C HA 0.233 4.694 4.460 0.001 0.000 0.419 440 C C 1.407 176.395 174.990 -0.002 0.000 1.352 440 C CA -0.346 58.675 59.018 0.006 0.000 1.816 440 C CB -0.257 27.487 27.740 0.006 0.000 2.598 440 C HN 0.845 nan 8.230 nan 0.000 0.598 441 L N 6.020 127.243 121.223 -0.000 0.000 2.633 441 L HA 0.009 4.349 4.340 0.001 0.000 0.235 441 L C 1.646 178.510 176.870 -0.010 0.000 1.163 441 L CA 1.141 55.977 54.840 -0.006 0.000 0.859 441 L CB -0.807 41.248 42.059 -0.008 0.000 0.973 441 L HN 0.781 nan 8.230 nan 0.000 0.451 442 V N -1.885 118.023 119.914 -0.010 0.000 2.939 442 V HA -0.068 4.053 4.120 0.001 0.000 0.228 442 V C 1.866 177.941 176.094 -0.032 0.000 1.162 442 V CA 1.025 63.315 62.300 -0.016 0.000 1.222 442 V CB 0.415 32.233 31.823 -0.008 0.000 1.053 442 V HN 0.530 nan 8.190 nan 0.000 0.504 443 C N -0.472 118.805 119.300 -0.038 0.000 2.906 443 C HA 0.374 4.834 4.460 0.001 0.000 0.274 443 C C 1.545 176.513 174.990 -0.036 0.000 1.257 443 C CA -0.044 58.943 59.018 -0.052 0.000 1.695 443 C CB -0.306 27.388 27.740 -0.076 0.000 1.958 443 C HN 0.629 nan 8.230 nan 0.000 0.619 444 S N 1.632 117.318 115.700 -0.023 0.000 3.521 444 S HA -0.188 4.282 4.470 0.001 0.000 0.328 444 S C -0.006 174.585 174.600 -0.015 0.000 1.165 444 S CA 1.362 59.552 58.200 -0.016 0.000 0.941 444 S CB -1.736 61.454 63.200 -0.017 0.000 0.951 444 S HN 0.943 nan 8.310 nan 0.000 0.539 445 D N 2.066 122.456 120.400 -0.016 0.000 2.348 445 D HA 0.154 4.794 4.640 0.001 0.000 0.272 445 D C 0.549 176.847 176.300 -0.003 0.000 1.237 445 D CA -0.314 53.678 54.000 -0.013 0.000 1.042 445 D CB 0.284 41.073 40.800 -0.018 0.000 1.117 445 D HN 0.514 nan 8.370 nan 0.000 0.548 446 E N -0.006 120.194 120.200 0.000 0.000 2.175 446 E HA 0.219 4.569 4.350 0.001 0.000 0.247 446 E C -0.535 176.076 176.600 0.018 0.000 1.259 446 E CA -0.312 56.093 56.400 0.007 0.000 0.969 446 E CB -0.510 29.195 29.700 0.008 0.000 1.051 446 E HN 0.400 nan 8.360 nan 0.000 0.448 447 A N 3.851 126.681 122.820 0.017 0.000 2.537 447 A HA 0.032 4.352 4.320 0.001 0.000 0.260 447 A C 0.938 178.544 177.584 0.036 0.000 1.082 447 A CA -0.079 51.974 52.037 0.026 0.000 0.765 447 A CB 0.394 19.402 19.000 0.013 0.000 1.019 447 A HN 0.648 nan 8.150 nan 0.000 0.507 448 S N 1.585 117.330 115.700 0.075 0.000 2.346 448 S HA 0.523 4.994 4.470 0.001 0.000 0.204 448 S C 0.924 175.537 174.600 0.021 0.000 1.008 448 S CA 0.763 59.018 58.200 0.090 0.000 0.925 448 S CB 0.136 63.468 63.200 0.221 0.000 0.903 448 S HN 1.735 nan 8.310 nan 0.000 0.537 449 G N -0.208 108.568 108.800 -0.040 0.000 2.476 449 G HA2 0.297 4.257 3.960 0.001 0.000 0.309 449 G HA3 0.297 4.257 3.960 0.001 0.000 0.309 449 G C -0.782 173.837 174.900 -0.468 0.000 1.575 449 G CA -0.985 43.992 45.100 -0.204 0.000 0.913 449 G HN 0.437 nan 8.290 nan 0.000 0.623 450 C N 1.971 121.106 119.300 -0.276 0.000 1.849 450 C HA 0.062 4.522 4.460 0.001 0.000 0.424 450 C C 0.615 175.357 174.990 -0.413 0.000 1.528 450 C CA 0.566 59.442 59.018 -0.236 0.000 1.490 450 C CB -2.204 25.455 27.740 -0.135 0.000 2.760 450 C HN 0.642 nan 8.230 nan 0.000 0.603 451 H N 2.004 120.996 119.070 -0.130 0.000 2.481 451 H HA 0.408 4.964 4.556 0.001 0.000 0.333 451 H C -0.077 175.136 175.328 -0.192 0.000 1.066 451 H CA -0.559 55.319 56.048 -0.284 0.000 1.209 451 H CB 0.348 29.921 29.762 -0.316 0.000 1.445 451 H HN 0.629 nan 8.280 nan 0.000 0.488 452 Y N 1.760 122.128 120.300 0.114 0.000 3.491 452 Y HA -0.260 4.290 4.550 0.000 0.000 0.215 452 Y C 1.587 177.484 175.900 -0.005 0.000 1.219 452 Y CA 1.292 59.437 58.100 0.074 0.000 1.485 452 Y CB -2.016 36.515 38.460 0.117 0.000 1.450 452 Y HN 1.138 nan 8.280 nan 0.000 0.603 453 G N -3.064 105.781 108.800 0.074 0.000 2.259 453 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 453 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 453 G C -0.190 174.707 174.900 -0.005 0.000 1.001 453 G CA -0.258 44.860 45.100 0.030 0.000 0.627 453 G HN 0.741 nan 8.290 nan 0.000 0.501 454 V N 1.742 121.651 119.914 -0.009 0.000 2.823 454 V HA 0.722 4.843 4.120 0.001 0.000 0.312 454 V C 0.198 176.289 176.094 -0.004 0.000 1.072 454 V CA -0.847 61.443 62.300 -0.017 0.000 0.937 454 V CB 1.908 33.712 31.823 -0.032 0.000 1.013 454 V HN 0.651 nan 8.190 nan 0.000 0.430 455 L N 4.903 126.120 121.223 -0.010 0.000 2.477 455 L HA 0.563 4.904 4.340 0.001 0.000 0.272 455 L C 0.284 177.184 176.870 0.050 0.000 1.157 455 L CA 1.037 55.879 54.840 0.004 0.000 0.889 455 L CB -0.019 42.034 42.059 -0.010 0.000 1.158 455 L HN 1.042 nan 8.230 nan 0.000 0.473 456 T N 1.838 116.472 114.554 0.134 0.000 2.841 456 T HA 0.546 4.897 4.350 0.001 0.000 0.296 456 T C 0.361 175.135 174.700 0.123 0.000 1.166 456 T CA -0.446 61.724 62.100 0.117 0.000 1.007 456 T CB 0.484 69.418 68.868 0.110 0.000 1.253 456 T HN 0.987 nan 8.240 nan 0.000 0.511 457 C N 0.422 119.751 119.300 0.049 0.000 2.705 457 C HA 0.740 5.201 4.460 0.001 0.000 0.348 457 C C 2.394 177.357 174.990 -0.045 0.000 1.386 457 C CA 0.297 59.327 59.018 0.021 0.000 2.361 457 C CB -0.998 26.742 27.740 0.000 0.000 2.486 457 C HN 1.162 nan 8.230 nan 0.000 0.728 458 G N 0.476 109.240 108.800 -0.059 0.000 2.403 458 G HA2 -0.098 3.863 3.960 0.001 0.000 0.216 458 G HA3 -0.098 3.863 3.960 0.001 0.000 0.216 458 G C 1.679 176.535 174.900 -0.073 0.000 1.154 458 G CA 1.186 46.207 45.100 -0.132 0.000 0.784 458 G HN 1.156 nan 8.290 nan 0.000 0.538 459 S N 0.020 115.707 115.700 -0.021 0.000 2.383 459 S HA -0.154 4.317 4.470 0.001 0.000 0.227 459 S C 2.285 176.929 174.600 0.073 0.000 1.026 459 S CA 1.434 59.645 58.200 0.019 0.000 0.981 459 S CB -0.880 62.320 63.200 -0.001 0.000 0.818 459 S HN 0.328 nan 8.310 nan 0.000 0.472 460 C N 2.195 121.525 119.300 0.051 0.000 2.446 460 C HA 0.150 4.611 4.460 0.001 0.000 0.279 460 C C 2.746 177.881 174.990 0.241 0.000 1.366 460 C CA 0.670 59.770 59.018 0.138 0.000 1.763 460 C CB -1.140 26.642 27.740 0.069 0.000 1.929 460 C HN 0.754 nan 8.230 nan 0.000 0.509 461 K N 1.845 122.297 120.400 0.088 0.000 2.032 461 K HA -0.181 4.139 4.320 0.001 0.000 0.209 461 K C 2.043 178.825 176.600 0.303 0.000 1.048 461 K CA 2.485 58.835 56.287 0.105 0.000 0.927 461 K CB -0.273 32.007 32.500 -0.367 0.000 0.712 461 K HN 0.474 nan 8.250 nan 0.000 0.441 462 V N -1.155 118.876 119.914 0.195 0.000 2.407 462 V HA -0.103 4.017 4.120 0.001 0.000 0.245 462 V C 2.212 178.431 176.094 0.209 0.000 1.041 462 V CA 1.332 63.744 62.300 0.187 0.000 1.040 462 V CB -1.091 30.800 31.823 0.113 0.000 0.671 462 V HN 0.347 nan 8.190 nan 0.000 0.455 463 F N 1.240 121.251 119.950 0.101 0.000 2.087 463 F HA -0.235 4.292 4.527 0.000 0.000 0.299 463 F C 2.059 177.934 175.800 0.125 0.000 1.100 463 F CA 2.667 60.716 58.000 0.082 0.000 1.226 463 F CB -0.474 38.566 39.000 0.066 0.000 0.983 463 F HN 0.244 nan 8.300 nan 0.000 0.479 464 F N 1.259 121.296 119.950 0.146 0.000 2.146 464 F HA -0.105 4.422 4.527 0.001 0.000 0.298 464 F C 2.500 178.254 175.800 -0.077 0.000 1.096 464 F CA 2.093 60.135 58.000 0.071 0.000 1.275 464 F CB -0.757 38.398 39.000 0.258 0.000 1.008 464 F HN -0.058 nan 8.300 nan 0.000 0.480 465 K N 0.237 120.602 120.400 -0.059 0.000 2.063 465 K HA -0.218 4.102 4.320 0.001 0.000 0.208 465 K C 2.300 178.734 176.600 -0.278 0.000 1.048 465 K CA 1.668 57.807 56.287 -0.246 0.000 0.928 465 K CB -0.151 32.332 32.500 -0.029 0.000 0.713 465 K HN 0.221 nan 8.250 nan 0.000 0.442 466 R N -0.081 120.298 120.500 -0.202 0.000 2.081 466 R HA -0.105 4.235 4.340 0.001 0.000 0.235 466 R C 2.395 178.540 176.300 -0.258 0.000 1.131 466 R CA 1.400 57.389 56.100 -0.186 0.000 0.960 466 R CB -0.375 29.856 30.300 -0.115 0.000 0.856 466 R HN 0.268 nan 8.270 nan 0.000 0.436 467 A N 0.357 122.874 122.820 -0.504 0.000 1.933 467 A HA -0.112 4.209 4.320 0.001 0.000 0.218 467 A C 2.303 179.536 177.584 -0.585 0.000 1.175 467 A CA 1.410 53.053 52.037 -0.656 0.000 0.628 467 A CB -0.397 17.794 19.000 -1.348 0.000 0.814 467 A HN 0.134 nan 8.150 nan 0.000 0.444 468 V N -0.452 119.125 119.914 -0.562 0.000 2.346 468 V HA -0.172 3.949 4.120 0.001 0.000 0.244 468 V C 2.401 178.325 176.094 -0.284 0.000 1.037 468 V CA 2.094 64.160 62.300 -0.389 0.000 1.029 468 V CB -0.591 30.918 31.823 -0.523 0.000 0.663 468 V HN 0.614 nan 8.190 nan 0.000 0.454 469 E N 0.064 120.095 120.200 -0.282 0.000 2.014 469 E HA 0.068 4.419 4.350 0.001 0.000 0.190 469 E C 1.523 177.990 176.600 -0.220 0.000 0.980 469 E CA 0.790 57.064 56.400 -0.209 0.000 0.807 469 E CB -0.415 29.182 29.700 -0.171 0.000 0.770 469 E HN 0.593 nan 8.360 nan 0.000 0.451 470 G N 0.234 108.886 108.800 -0.247 0.000 2.525 470 G HA2 0.166 4.126 3.960 0.001 0.000 0.276 470 G HA3 0.166 4.126 3.960 0.001 0.000 0.276 470 G C 0.017 174.601 174.900 -0.526 0.000 1.388 470 G CA 0.032 44.936 45.100 -0.326 0.000 1.050 470 G HN 0.207 nan 8.290 nan 0.000 0.520 471 Q N -2.166 117.122 119.800 -0.853 0.000 2.894 471 Q HA 0.248 4.589 4.340 0.001 0.000 0.328 471 Q C -1.950 173.203 176.000 -1.411 0.000 0.807 471 Q CA -0.750 54.230 55.803 -1.371 0.000 0.831 471 Q CB 0.964 29.359 28.738 -0.572 0.000 1.389 471 Q HN 1.003 nan 8.270 nan 0.000 0.489 472 H N -0.210 118.604 119.070 -0.428 0.000 3.057 472 H HA 0.303 4.859 4.556 0.001 0.000 0.295 472 H C -1.276 173.728 175.328 -0.540 0.000 1.131 472 H CA -0.832 54.937 56.048 -0.465 0.000 1.560 472 H CB 0.365 29.738 29.762 -0.648 0.000 2.108 472 H HN 0.619 nan 8.280 nan 0.000 0.487 473 N N 1.777 120.372 118.700 -0.175 0.000 2.444 473 N HA 0.121 4.861 4.740 0.001 0.000 0.271 473 N C -0.999 174.476 175.510 -0.059 0.000 1.069 473 N CA -0.029 52.953 53.050 -0.113 0.000 0.965 473 N CB 0.899 39.370 38.487 -0.028 0.000 1.092 473 N HN 0.325 nan 8.380 nan 0.000 0.476 474 Y N 1.893 122.252 120.300 0.099 0.000 2.326 474 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 474 Y C 0.502 176.452 175.900 0.085 0.000 1.023 474 Y CA -0.494 57.656 58.100 0.084 0.000 1.143 474 Y CB 1.048 39.574 38.460 0.109 0.000 1.183 474 Y HN 0.221 nan 8.280 nan 0.000 0.485 475 L N 4.130 125.491 121.223 0.231 0.000 2.322 475 L HA 0.419 4.759 4.340 0.001 0.000 0.281 475 L C -0.428 176.511 176.870 0.115 0.000 1.014 475 L CA -0.781 54.145 54.840 0.143 0.000 0.815 475 L CB 1.041 43.159 42.059 0.097 0.000 1.247 475 L HN 0.777 nan 8.230 nan 0.000 0.421 476 C N 3.813 123.169 119.300 0.093 0.000 2.662 476 C HA 0.379 4.839 4.460 0.001 0.000 0.420 476 C C 1.518 176.536 174.990 0.047 0.000 1.314 476 C CA 0.033 59.087 59.018 0.060 0.000 1.963 476 C CB 0.643 28.413 27.740 0.051 0.000 2.686 476 C HN 0.951 nan 8.230 nan 0.000 0.609 477 A N 4.072 126.912 122.820 0.033 0.000 2.308 477 A HA 0.406 4.727 4.320 0.001 0.000 0.217 477 A C 1.346 178.941 177.584 0.019 0.000 1.216 477 A CA 0.861 52.913 52.037 0.026 0.000 0.864 477 A CB -0.285 18.728 19.000 0.022 0.000 0.902 477 A HN 1.118 nan 8.150 nan 0.000 0.499 478 G N -0.223 108.587 108.800 0.017 0.000 2.601 478 G HA2 0.350 4.310 3.960 0.001 0.000 0.214 478 G HA3 0.350 4.310 3.960 0.001 0.000 0.214 478 G C 0.735 175.643 174.900 0.014 0.000 2.067 478 G CA -0.151 44.956 45.100 0.012 0.000 0.774 478 G HN 0.285 nan 8.290 nan 0.000 0.729 479 R N -0.508 120.000 120.500 0.014 0.000 2.563 479 R HA 0.291 4.631 4.340 0.001 0.000 0.443 479 R C -0.015 176.295 176.300 0.016 0.000 0.956 479 R CA -0.090 56.018 56.100 0.014 0.000 1.141 479 R CB -0.044 30.261 30.300 0.010 0.000 1.553 479 R HN 0.529 nan 8.270 nan 0.000 0.577 480 N N 0.972 119.684 118.700 0.021 0.000 2.741 480 N HA -0.213 4.527 4.740 0.001 0.000 0.250 480 N C -0.672 174.848 175.510 0.016 0.000 1.115 480 N CA 1.059 54.124 53.050 0.024 0.000 0.724 480 N CB -0.405 38.099 38.487 0.027 0.000 1.090 480 N HN 0.247 nan 8.380 nan 0.000 0.558 481 D N -0.062 120.344 120.400 0.010 0.000 3.007 481 D HA 0.231 4.871 4.640 0.001 0.000 0.363 481 D C -0.382 175.917 176.300 -0.001 0.000 1.474 481 D CA -0.282 53.721 54.000 0.004 0.000 0.767 481 D CB -0.047 40.755 40.800 0.003 0.000 1.227 481 D HN 0.224 nan 8.370 nan 0.000 0.471 482 C N 0.539 119.837 119.300 -0.003 0.000 2.689 482 C HA 0.301 4.761 4.460 0.001 0.000 0.409 482 C C 1.170 176.148 174.990 -0.019 0.000 1.293 482 C CA -0.591 58.419 59.018 -0.012 0.000 2.136 482 C CB -0.146 27.583 27.740 -0.017 0.000 2.719 482 C HN 0.370 nan 8.230 nan 0.000 0.644 483 I N 3.712 124.269 120.570 -0.023 0.000 2.505 483 I HA 0.098 4.268 4.170 0.001 0.000 0.287 483 I C -0.008 176.084 176.117 -0.041 0.000 1.104 483 I CA 0.552 61.836 61.300 -0.027 0.000 1.387 483 I CB 0.147 38.132 38.000 -0.024 0.000 1.404 483 I HN 0.381 nan 8.210 nan 0.000 0.528 484 I N 6.878 127.421 120.570 -0.046 0.000 2.361 484 I HA 0.219 4.389 4.170 0.001 0.000 0.282 484 I C -0.132 175.948 176.117 -0.061 0.000 1.075 484 I CA -0.354 60.905 61.300 -0.067 0.000 1.205 484 I CB -0.089 37.865 38.000 -0.077 0.000 1.406 484 I HN 0.547 nan 8.210 nan 0.000 0.481 485 D N 4.404 124.769 120.400 -0.059 0.000 2.712 485 D HA 0.260 4.901 4.640 0.001 0.000 0.252 485 D C 0.979 177.245 176.300 -0.057 0.000 1.123 485 D CA -0.764 53.206 54.000 -0.050 0.000 1.109 485 D CB 1.050 41.828 40.800 -0.036 0.000 1.313 485 D HN 0.148 nan 8.370 nan 0.000 0.629 486 K N -0.763 119.610 120.400 -0.045 0.000 2.113 486 K HA -0.150 4.170 4.320 0.001 0.000 0.208 486 K C 1.639 178.211 176.600 -0.047 0.000 1.047 486 K CA 1.517 57.778 56.287 -0.044 0.000 0.928 486 K CB -0.294 32.187 32.500 -0.031 0.000 0.716 486 K HN 0.445 nan 8.250 nan 0.000 0.446 487 I N 0.376 120.921 120.570 -0.042 0.000 2.333 487 I HA -0.100 4.070 4.170 0.001 0.000 0.246 487 I C 2.121 178.209 176.117 -0.049 0.000 1.106 487 I CA 1.156 62.433 61.300 -0.039 0.000 1.411 487 I CB -0.079 37.904 38.000 -0.030 0.000 1.082 487 I HN 0.012 nan 8.210 nan 0.000 0.420 488 R N 0.467 120.933 120.500 -0.056 0.000 2.334 488 R HA 0.142 4.483 4.340 0.001 0.000 0.212 488 R C 2.149 178.393 176.300 -0.093 0.000 0.897 488 R CA -0.026 56.036 56.100 -0.063 0.000 1.056 488 R CB 0.003 30.273 30.300 -0.051 0.000 1.046 488 R HN 0.366 nan 8.270 nan 0.000 0.513 489 R N 0.941 121.370 120.500 -0.118 0.000 2.170 489 R HA -0.172 4.168 4.340 0.001 0.000 0.242 489 R C 1.829 177.990 176.300 -0.232 0.000 1.145 489 R CA 1.685 57.672 56.100 -0.187 0.000 0.984 489 R CB -0.275 29.900 30.300 -0.208 0.000 0.869 489 R HN -0.063 nan 8.270 nan 0.000 0.455 490 K N 1.130 121.432 120.400 -0.164 0.000 2.148 490 K HA -0.086 4.234 4.320 0.001 0.000 0.204 490 K C 1.341 177.871 176.600 -0.116 0.000 1.050 490 K CA 1.679 57.883 56.287 -0.138 0.000 0.942 490 K CB -0.024 32.427 32.500 -0.081 0.000 0.724 490 K HN 0.214 nan 8.250 nan 0.000 0.446 491 N N -0.507 118.135 118.700 -0.097 0.000 2.120 491 N HA -0.112 4.629 4.740 0.001 0.000 0.188 491 N C -0.160 175.305 175.510 -0.076 0.000 1.024 491 N CA 1.140 54.149 53.050 -0.069 0.000 0.852 491 N CB -0.124 38.331 38.487 -0.052 0.000 1.003 491 N HN 0.203 nan 8.380 nan 0.000 0.424 492 C N 2.119 121.356 119.300 -0.106 0.000 2.647 492 C HA 0.385 4.846 4.460 0.001 0.000 0.273 492 C C -1.495 173.400 174.990 -0.159 0.000 1.088 492 C CA -1.860 57.102 59.018 -0.093 0.000 1.529 492 C CB 0.357 28.066 27.740 -0.052 0.000 1.810 492 C HN 0.281 nan 8.230 nan 0.000 0.422 493 P HA -0.104 nan 4.420 nan 0.000 0.217 493 P C 1.527 178.687 177.300 -0.234 0.000 1.150 493 P CA 2.002 64.857 63.100 -0.408 0.000 0.832 493 P CB 0.178 31.280 31.700 -0.997 0.000 0.787 494 A N 0.140 122.910 122.820 -0.084 0.000 1.859 494 A HA -0.246 4.075 4.320 0.001 0.000 0.217 494 A C 2.620 180.299 177.584 0.158 0.000 1.198 494 A CA 2.257 54.402 52.037 0.180 0.000 0.629 494 A CB -1.778 17.327 19.000 0.175 0.000 0.830 494 A HN 0.244 nan 8.150 nan 0.000 0.446 495 C N -1.512 117.827 119.300 0.065 0.000 2.446 495 C HA -0.027 4.433 4.460 0.001 0.000 0.277 495 C C 2.840 177.859 174.990 0.047 0.000 1.275 495 C CA 1.101 60.146 59.018 0.046 0.000 1.727 495 C CB -1.317 26.427 27.740 0.006 0.000 2.010 495 C HN 0.699 nan 8.230 nan 0.000 0.486 496 R N -0.525 119.973 120.500 -0.003 0.000 2.073 496 R HA -0.185 4.156 4.340 0.001 0.000 0.234 496 R C 2.314 178.750 176.300 0.227 0.000 1.134 496 R CA 1.863 57.934 56.100 -0.049 0.000 0.952 496 R CB -0.595 29.456 30.300 -0.414 0.000 0.850 496 R HN 0.608 nan 8.270 nan 0.000 0.433 497 Y N 1.514 121.992 120.300 0.295 0.000 2.200 497 Y HA -0.186 4.365 4.550 0.001 0.000 0.290 497 Y C 2.405 178.475 175.900 0.284 0.000 1.137 497 Y CA 1.846 60.225 58.100 0.465 0.000 1.163 497 Y CB -0.460 38.247 38.460 0.411 0.000 0.988 497 Y HN 0.029 nan 8.280 nan 0.000 0.518 498 R N 1.249 121.832 120.500 0.137 0.000 2.083 498 R HA -0.193 4.147 4.340 0.001 0.000 0.237 498 R C 2.149 178.453 176.300 0.006 0.000 1.137 498 R CA 2.294 58.390 56.100 -0.007 0.000 0.951 498 R CB -0.363 29.956 30.300 0.031 0.000 0.851 498 R HN 0.504 nan 8.270 nan 0.000 0.434 499 K N -0.710 119.716 120.400 0.043 0.000 2.486 499 K HA 0.006 4.326 4.320 0.001 0.000 0.194 499 K C 1.823 178.441 176.600 0.030 0.000 1.033 499 K CA 0.869 57.169 56.287 0.023 0.000 1.004 499 K CB -0.091 32.416 32.500 0.012 0.000 0.798 499 K HN 0.127 nan 8.250 nan 0.000 0.495 500 C N 1.067 120.423 119.300 0.092 0.000 2.462 500 C HA -0.024 4.437 4.460 0.001 0.000 0.278 500 C C 2.329 177.304 174.990 -0.025 0.000 1.253 500 C CA 0.283 59.342 59.018 0.069 0.000 1.713 500 C CB -0.691 27.244 27.740 0.325 0.000 2.049 500 C HN 0.468 nan 8.230 nan 0.000 0.477 501 L N 0.732 121.965 121.223 0.017 0.000 2.042 501 L HA -0.182 4.158 4.340 0.001 0.000 0.210 501 L C 2.526 179.382 176.870 -0.024 0.000 1.076 501 L CA 1.783 56.619 54.840 -0.007 0.000 0.749 501 L CB -1.282 40.723 42.059 -0.089 0.000 0.893 501 L HN 0.460 nan 8.230 nan 0.000 0.432 502 Q N -1.340 118.446 119.800 -0.024 0.000 2.297 502 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 502 Q C 2.055 178.044 176.000 -0.019 0.000 0.962 502 Q CA 1.071 56.863 55.803 -0.018 0.000 0.879 502 Q CB -0.190 28.541 28.738 -0.012 0.000 0.947 502 Q HN 0.532 nan 8.270 nan 0.000 0.462 503 A N 0.035 122.838 122.820 -0.028 0.000 2.208 503 A HA 0.272 4.592 4.320 0.001 0.000 0.209 503 A C 1.472 179.033 177.584 -0.038 0.000 1.161 503 A CA 0.909 52.928 52.037 -0.030 0.000 0.782 503 A CB -0.077 18.904 19.000 -0.032 0.000 0.816 503 A HN 0.446 nan 8.150 nan 0.000 0.477 504 G N -1.901 106.872 108.800 -0.044 0.000 2.168 504 G HA2 -0.179 3.781 3.960 0.001 0.000 0.197 504 G HA3 -0.179 3.781 3.960 0.001 0.000 0.197 504 G C 0.149 175.011 174.900 -0.065 0.000 0.997 504 G CA -0.012 45.067 45.100 -0.036 0.000 0.658 504 G HN 0.309 nan 8.290 nan 0.000 0.513 505 M N 0.833 120.328 119.600 -0.176 0.000 2.239 505 M HA 0.341 4.822 4.480 0.001 0.000 0.348 505 M C 0.271 176.482 176.300 -0.150 0.000 1.239 505 M CA 0.343 55.421 55.300 -0.370 0.000 1.114 505 M CB 0.732 32.706 32.600 -1.043 0.000 1.641 505 M HN 0.264 nan 8.290 nan 0.000 0.453 506 N N 2.648 121.383 118.700 0.058 0.000 2.431 506 N HA 0.222 4.962 4.740 0.001 0.000 0.275 506 N C -0.768 174.903 175.510 0.267 0.000 1.091 506 N CA -0.403 52.800 53.050 0.256 0.000 0.922 506 N CB 1.537 40.114 38.487 0.149 0.000 1.666 506 N HN 0.721 nan 8.380 nan 0.000 0.484 507 L N 1.395 122.724 121.223 0.177 0.000 2.762 507 L HA 0.126 4.466 4.340 0.001 0.000 0.250 507 L C -0.089 176.851 176.870 0.116 0.000 1.160 507 L CA 0.652 55.492 54.840 0.000 0.000 0.951 507 L CB -0.249 41.708 42.059 -0.170 0.000 1.148 507 L HN 0.247 nan 8.230 nan 0.000 0.424 508 E N 0.724 121.010 120.200 0.144 0.000 2.186 508 E HA 0.330 4.680 4.350 0.001 0.000 0.255 508 E C -0.112 176.561 176.600 0.122 0.000 0.881 508 E CA -0.148 56.321 56.400 0.115 0.000 0.752 508 E CB 1.994 31.741 29.700 0.077 0.000 1.176 508 E HN 0.013 nan 8.360 nan 0.000 0.421 509 A N 3.770 126.664 122.820 0.123 0.000 2.797 509 A HA 0.103 4.423 4.320 0.001 0.000 0.287 509 A C 0.971 178.592 177.584 0.061 0.000 1.369 509 A CA -0.303 51.788 52.037 0.090 0.000 0.968 509 A CB -0.081 18.972 19.000 0.087 0.000 1.069 509 A HN 0.173 nan 8.150 nan 0.000 0.571 510 R N -0.111 120.424 120.500 0.058 0.000 2.343 510 R HA -0.025 4.315 4.340 0.001 0.000 0.202 510 R C 1.775 178.095 176.300 0.033 0.000 1.023 510 R CA 0.800 56.925 56.100 0.042 0.000 1.084 510 R CB -1.111 29.212 30.300 0.039 0.000 0.956 510 R HN 0.617 nan 8.270 nan 0.000 0.478 511 K N 0.423 120.843 120.400 0.033 0.000 2.520 511 K HA -0.103 4.217 4.320 0.001 0.000 0.197 511 K C 1.895 178.507 176.600 0.019 0.000 1.043 511 K CA 1.846 58.147 56.287 0.024 0.000 0.944 511 K CB -1.353 31.160 32.500 0.022 0.000 0.770 511 K HN 0.514 nan 8.250 nan 0.000 0.480 512 T N -0.862 113.704 114.554 0.020 0.000 2.996 512 T HA 0.272 4.623 4.350 0.001 0.000 0.271 512 T C 1.174 175.882 174.700 0.014 0.000 1.126 512 T CA 2.012 64.122 62.100 0.016 0.000 1.103 512 T CB -0.593 68.285 68.868 0.017 0.000 0.870 512 T HN 0.864 nan 8.240 nan 0.000 0.528 513 K N 0.000 120.409 120.400 0.015 0.000 2.780 513 K HA 0.000 4.320 4.320 0.001 0.000 0.191 513 K CA 0.000 56.294 56.287 0.012 0.000 0.838 513 K CB 0.000 32.507 32.500 0.012 0.000 1.064 513 K HN 0.000 nan 8.250 nan 0.000 0.543