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 3g6p_1_A 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 0.000 174.528 174.600 -0.119 0.000 0.000 437 S CA 0.000 58.169 58.200 -0.052 0.000 0.000 437 S CB 0.000 63.162 63.200 -0.064 0.000 0.000 438 H N -0.235 118.836 119.070 0.001 0.000 2.896 438 H HA 0.769 5.327 4.556 0.003 0.000 0.318 438 H C -1.166 174.164 175.328 0.003 0.000 1.409 438 H CA -0.615 55.433 56.048 0.000 0.000 1.328 438 H CB 1.639 31.399 29.762 -0.003 0.000 1.940 438 H HN 0.375 nan 8.280 nan 0.000 0.665 439 M N 1.343 121.085 119.600 0.237 0.000 2.197 439 M HA 0.201 4.683 4.480 0.003 0.000 0.301 439 M C -0.628 175.715 176.300 0.071 0.000 0.987 439 M CA -0.568 54.800 55.300 0.113 0.000 0.921 439 M CB 1.063 33.718 32.600 0.092 0.000 1.569 439 M HN 0.581 nan 8.290 nan 0.000 0.431 440 C N 5.348 124.678 119.300 0.050 0.000 2.437 440 C HA -0.002 4.460 4.460 0.003 0.000 0.399 440 C C 1.463 176.463 174.990 0.016 0.000 1.478 440 C CA -0.202 58.836 59.018 0.033 0.000 1.538 440 C CB -0.403 27.357 27.740 0.033 0.000 2.506 440 C HN 0.912 nan 8.230 nan 0.000 0.603 441 L N 6.146 127.371 121.223 0.003 0.000 2.599 441 L HA 0.058 4.400 4.340 0.003 0.000 0.230 441 L C 1.817 178.680 176.870 -0.011 0.000 1.141 441 L CA 1.143 55.978 54.840 -0.008 0.000 0.877 441 L CB -0.521 41.524 42.059 -0.023 0.000 1.009 441 L HN 0.774 nan 8.230 nan 0.000 0.447 442 V N -1.558 118.352 119.914 -0.006 0.000 2.599 442 V HA -0.111 4.011 4.120 0.003 0.000 0.237 442 V C 1.952 178.032 176.094 -0.024 0.000 1.081 442 V CA 1.304 63.597 62.300 -0.013 0.000 1.107 442 V CB 0.466 32.289 31.823 0.001 0.000 0.808 442 V HN 0.621 nan 8.190 nan 0.000 0.486 443 C N -1.519 117.768 119.300 -0.021 0.000 3.183 443 C HA 0.435 4.897 4.460 0.003 0.000 0.285 443 C C 1.652 176.631 174.990 -0.018 0.000 1.313 443 C CA 0.033 59.032 59.018 -0.033 0.000 1.711 443 C CB 0.075 27.786 27.740 -0.049 0.000 2.135 443 C HN 0.551 nan 8.230 nan 0.000 0.651 444 S N 0.927 116.624 115.700 -0.004 0.000 3.127 444 S HA -0.197 4.275 4.470 0.003 0.000 0.281 444 S C 0.005 174.610 174.600 0.009 0.000 1.293 444 S CA 1.448 59.651 58.200 0.006 0.000 1.156 444 S CB -1.801 61.399 63.200 -0.000 0.000 1.389 444 S HN 0.925 nan 8.310 nan 0.000 0.672 445 D N 1.620 122.024 120.400 0.007 0.000 2.352 445 D HA 0.167 4.810 4.640 0.003 0.000 0.238 445 D C 0.424 176.740 176.300 0.027 0.000 1.286 445 D CA 0.100 54.107 54.000 0.012 0.000 0.923 445 D CB 0.359 41.164 40.800 0.009 0.000 1.146 445 D HN 0.425 nan 8.370 nan 0.000 0.471 446 E N -0.211 120.006 120.200 0.029 0.000 2.299 446 E HA 0.355 4.707 4.350 0.003 0.000 0.272 446 E C -0.729 175.905 176.600 0.056 0.000 1.043 446 E CA -0.691 55.734 56.400 0.043 0.000 0.895 446 E CB 0.557 30.278 29.700 0.034 0.000 1.011 446 E HN 0.420 nan 8.360 nan 0.000 0.432 447 A N 3.223 126.088 122.820 0.076 0.000 2.346 447 A HA 0.157 4.480 4.320 0.003 0.000 0.252 447 A C 0.832 178.473 177.584 0.095 0.000 1.089 447 A CA 0.338 52.426 52.037 0.085 0.000 0.797 447 A CB 0.609 19.653 19.000 0.073 0.000 1.047 447 A HN 0.769 nan 8.150 nan 0.000 0.494 448 S N -0.777 115.001 115.700 0.129 0.000 2.649 448 S HA 0.550 5.022 4.470 0.003 0.000 0.246 448 S C 0.620 175.297 174.600 0.128 0.000 1.057 448 S CA 0.721 59.009 58.200 0.146 0.000 1.051 448 S CB -0.092 63.214 63.200 0.177 0.000 1.018 448 S HN 2.508 nan 8.310 nan 0.000 0.569 449 G N -0.134 108.686 108.800 0.034 0.000 2.359 449 G HA2 0.256 4.218 3.960 0.003 0.000 0.293 449 G HA3 0.256 4.218 3.960 0.003 0.000 0.293 449 G C -1.444 173.149 174.900 -0.512 0.000 1.300 449 G CA -0.480 44.482 45.100 -0.229 0.000 0.888 449 G HN 0.324 nan 8.290 nan 0.000 0.541 450 C N 1.996 120.985 119.300 -0.519 0.000 2.464 450 C HA 0.623 5.085 4.460 0.003 0.000 0.370 450 C C -0.152 174.455 174.990 -0.638 0.000 1.267 450 C CA -0.275 58.489 59.018 -0.423 0.000 1.781 450 C CB -1.582 26.014 27.740 -0.241 0.000 2.431 450 C HN 0.553 nan 8.230 nan 0.000 0.556 451 H N 3.204 122.204 119.070 -0.115 0.000 2.547 451 H HA 0.222 4.781 4.556 0.004 0.000 0.342 451 H C -0.067 175.176 175.328 -0.143 0.000 1.048 451 H CA -0.409 55.503 56.048 -0.227 0.000 1.204 451 H CB 0.757 30.413 29.762 -0.175 0.000 1.493 451 H HN 0.754 nan 8.280 nan 0.000 0.511 452 Y N 1.261 121.631 120.300 0.117 0.000 3.978 452 Y HA -0.270 4.282 4.550 0.003 0.000 0.219 452 Y C 1.606 177.496 175.900 -0.018 0.000 1.153 452 Y CA 1.542 59.684 58.100 0.070 0.000 1.718 452 Y CB -1.834 36.686 38.460 0.100 0.000 1.541 452 Y HN 1.136 nan 8.280 nan 0.000 0.640 453 G N -2.625 106.200 108.800 0.042 0.000 2.179 453 G HA2 -0.054 3.908 3.960 0.003 0.000 0.220 453 G HA3 -0.054 3.908 3.960 0.003 0.000 0.220 453 G C -0.264 174.613 174.900 -0.039 0.000 0.990 453 G CA -0.256 44.843 45.100 -0.001 0.000 0.646 453 G HN 0.716 nan 8.290 nan 0.000 0.517 454 V N 1.615 121.501 119.914 -0.046 0.000 2.925 454 V HA 0.643 4.765 4.120 0.003 0.000 0.311 454 V C 0.189 176.245 176.094 -0.064 0.000 1.104 454 V CA -1.134 61.130 62.300 -0.059 0.000 0.954 454 V CB 2.102 33.889 31.823 -0.060 0.000 1.022 454 V HN 0.343 nan 8.190 nan 0.000 0.427 455 L N 4.886 126.060 121.223 -0.081 0.000 2.565 455 L HA 0.469 4.811 4.340 0.003 0.000 0.275 455 L C 0.140 177.006 176.870 -0.007 0.000 1.137 455 L CA 1.130 55.920 54.840 -0.085 0.000 0.915 455 L CB -0.077 41.894 42.059 -0.147 0.000 1.232 455 L HN 1.119 nan 8.230 nan 0.000 0.473 456 T N 2.253 116.855 114.554 0.081 0.000 2.841 456 T HA 0.491 4.843 4.350 0.003 0.000 0.296 456 T C 0.336 175.142 174.700 0.177 0.000 1.166 456 T CA -0.591 61.585 62.100 0.127 0.000 1.007 456 T CB 1.351 70.307 68.868 0.145 0.000 1.253 456 T HN 0.812 nan 8.240 nan 0.000 0.511 457 C N 0.485 119.847 119.300 0.104 0.000 2.563 457 C HA 0.818 5.280 4.460 0.003 0.000 0.358 457 C C 2.397 177.399 174.990 0.019 0.000 1.336 457 C CA 0.209 59.270 59.018 0.073 0.000 2.454 457 C CB -0.635 27.131 27.740 0.043 0.000 2.448 457 C HN 1.158 nan 8.230 nan 0.000 0.670 458 G N 0.708 109.495 108.800 -0.021 0.000 2.408 458 G HA2 -0.147 3.815 3.960 0.003 0.000 0.217 458 G HA3 -0.147 3.815 3.960 0.003 0.000 0.217 458 G C 1.694 176.582 174.900 -0.019 0.000 1.150 458 G CA 1.362 46.406 45.100 -0.093 0.000 0.776 458 G HN 1.172 nan 8.290 nan 0.000 0.542 459 S N -0.168 115.546 115.700 0.024 0.000 2.368 459 S HA -0.165 4.307 4.470 0.003 0.000 0.225 459 S C 2.321 176.998 174.600 0.127 0.000 1.030 459 S CA 1.487 59.724 58.200 0.063 0.000 0.999 459 S CB -0.927 62.295 63.200 0.037 0.000 0.844 459 S HN 0.314 nan 8.310 nan 0.000 0.459 460 C N 1.990 121.357 119.300 0.112 0.000 2.440 460 C HA 0.112 4.574 4.460 0.003 0.000 0.278 460 C C 2.810 177.979 174.990 0.298 0.000 1.295 460 C CA 0.925 60.061 59.018 0.196 0.000 1.738 460 C CB -1.110 26.702 27.740 0.120 0.000 1.987 460 C HN 0.804 nan 8.230 nan 0.000 0.492 461 K N 1.447 121.958 120.400 0.186 0.000 2.020 461 K HA -0.193 4.129 4.320 0.003 0.000 0.212 461 K C 1.915 178.735 176.600 0.367 0.000 1.050 461 K CA 2.578 59.017 56.287 0.252 0.000 0.929 461 K CB -0.241 32.163 32.500 -0.159 0.000 0.714 461 K HN 0.453 nan 8.250 nan 0.000 0.443 462 V N -1.119 118.930 119.914 0.225 0.000 2.591 462 V HA -0.102 4.020 4.120 0.003 0.000 0.249 462 V C 2.153 178.364 176.094 0.195 0.000 1.053 462 V CA 1.345 63.762 62.300 0.196 0.000 1.068 462 V CB -1.075 30.821 31.823 0.121 0.000 0.689 462 V HN 0.360 nan 8.190 nan 0.000 0.462 463 F N 1.439 121.464 119.950 0.126 0.000 2.065 463 F HA -0.178 4.350 4.527 0.002 0.000 0.298 463 F C 2.085 177.975 175.800 0.150 0.000 1.112 463 F CA 2.310 60.376 58.000 0.109 0.000 1.212 463 F CB -0.643 38.413 39.000 0.092 0.000 0.975 463 F HN 0.206 nan 8.300 nan 0.000 0.476 464 F N 1.601 121.627 119.950 0.127 0.000 2.091 464 F HA -0.226 4.302 4.527 0.003 0.000 0.299 464 F C 2.442 178.141 175.800 -0.167 0.000 1.103 464 F CA 2.356 60.375 58.000 0.032 0.000 1.228 464 F CB -0.770 38.328 39.000 0.163 0.000 0.984 464 F HN 0.028 nan 8.300 nan 0.000 0.477 465 K N 0.516 120.798 120.400 -0.196 0.000 2.097 465 K HA -0.136 4.186 4.320 0.003 0.000 0.206 465 K C 2.174 178.589 176.600 -0.309 0.000 1.049 465 K CA 1.552 57.629 56.287 -0.350 0.000 0.933 465 K CB -0.342 32.109 32.500 -0.082 0.000 0.717 465 K HN 0.230 nan 8.250 nan 0.000 0.442 466 R N -0.346 120.014 120.500 -0.233 0.000 2.115 466 R HA 0.029 4.371 4.340 0.003 0.000 0.230 466 R C 2.282 178.430 176.300 -0.252 0.000 1.111 466 R CA 1.163 57.150 56.100 -0.188 0.000 0.976 466 R CB -0.363 29.878 30.300 -0.097 0.000 0.870 466 R HN 0.304 nan 8.270 nan 0.000 0.445 467 A N 0.374 122.879 122.820 -0.524 0.000 1.898 467 A HA -0.084 4.238 4.320 0.003 0.000 0.216 467 A C 2.257 179.472 177.584 -0.614 0.000 1.181 467 A CA 1.230 52.864 52.037 -0.672 0.000 0.620 467 A CB -0.347 17.978 19.000 -1.126 0.000 0.819 467 A HN 0.109 nan 8.150 nan 0.000 0.442 468 V N 0.202 119.758 119.914 -0.597 0.000 2.379 468 V HA -0.161 3.961 4.120 0.003 0.000 0.245 468 V C 2.509 178.426 176.094 -0.294 0.000 1.044 468 V CA 1.928 63.972 62.300 -0.425 0.000 1.036 468 V CB -0.704 30.815 31.823 -0.507 0.000 0.664 468 V HN 0.494 nan 8.190 nan 0.000 0.453 469 E N 1.091 121.122 120.200 -0.282 0.000 2.005 469 E HA -0.099 4.253 4.350 0.003 0.000 0.191 469 E C 2.382 178.852 176.600 -0.218 0.000 0.987 469 E CA 1.500 57.776 56.400 -0.207 0.000 0.814 469 E CB -0.998 28.599 29.700 -0.173 0.000 0.772 469 E HN 0.534 nan 8.360 nan 0.000 0.453 470 G N 0.914 109.562 108.800 -0.254 0.000 2.501 470 G HA2 -0.297 3.665 3.960 0.003 0.000 0.220 470 G HA3 -0.297 3.665 3.960 0.003 0.000 0.220 470 G C 0.832 175.483 174.900 -0.415 0.000 1.114 470 G CA 0.780 45.643 45.100 -0.396 0.000 0.757 470 G HN 0.279 nan 8.290 nan 0.000 0.559 471 Q N 0.755 120.393 119.800 -0.270 0.000 2.395 471 Q HA -0.228 4.114 4.340 0.003 0.000 0.326 471 Q C -0.307 175.554 176.000 -0.232 0.000 1.302 471 Q CA 0.410 56.075 55.803 -0.231 0.000 0.949 471 Q CB -1.888 26.741 28.738 -0.182 0.000 1.204 471 Q HN 0.806 nan 8.270 nan 0.000 0.444 472 H N -0.929 117.836 119.070 -0.509 0.000 2.771 472 H HA 0.269 4.827 4.556 0.003 0.000 0.364 472 H C 0.032 174.986 175.328 -0.625 0.000 1.133 472 H CA -0.337 55.392 56.048 -0.532 0.000 1.423 472 H CB 0.377 29.767 29.762 -0.619 0.000 1.425 472 H HN 0.274 nan 8.280 nan 0.000 0.606 473 N N 1.555 120.107 118.700 -0.245 0.000 2.462 473 N HA 0.122 4.864 4.740 0.003 0.000 0.242 473 N C -0.964 174.479 175.510 -0.112 0.000 1.010 473 N CA -0.358 52.586 53.050 -0.177 0.000 0.939 473 N CB 0.289 38.737 38.487 -0.065 0.000 1.127 473 N HN 0.371 nan 8.380 nan 0.000 0.509 474 Y N 1.659 121.966 120.300 0.012 0.000 2.301 474 Y HA 0.437 4.989 4.550 0.003 0.000 0.328 474 Y C 0.030 175.953 175.900 0.039 0.000 1.242 474 Y CA -0.706 57.401 58.100 0.013 0.000 1.323 474 Y CB 0.742 39.212 38.460 0.017 0.000 1.266 474 Y HN 0.308 nan 8.280 nan 0.000 0.527 475 L N 2.630 123.983 121.223 0.217 0.000 2.439 475 L HA 0.483 4.825 4.340 0.003 0.000 0.270 475 L C -0.891 176.035 176.870 0.094 0.000 0.972 475 L CA -0.836 54.081 54.840 0.128 0.000 0.836 475 L CB 1.208 43.320 42.059 0.088 0.000 1.255 475 L HN 0.835 nan 8.230 nan 0.000 0.404 476 C N 3.868 123.214 119.300 0.077 0.000 2.662 476 C HA 0.545 5.007 4.460 0.003 0.000 0.420 476 C C 1.731 176.742 174.990 0.035 0.000 1.314 476 C CA 0.267 59.313 59.018 0.046 0.000 1.963 476 C CB 0.122 27.887 27.740 0.041 0.000 2.686 476 C HN 0.995 nan 8.230 nan 0.000 0.609 477 A N 4.012 126.845 122.820 0.022 0.000 2.308 477 A HA 0.429 4.751 4.320 0.003 0.000 0.217 477 A C 1.225 178.817 177.584 0.013 0.000 1.216 477 A CA 0.843 52.890 52.037 0.017 0.000 0.864 477 A CB -0.287 18.720 19.000 0.012 0.000 0.902 477 A HN 1.142 nan 8.150 nan 0.000 0.499 478 G N -0.398 108.410 108.800 0.012 0.000 2.887 478 G HA2 0.385 4.348 3.960 0.003 0.000 0.210 478 G HA3 0.385 4.348 3.960 0.003 0.000 0.210 478 G C 0.628 175.535 174.900 0.012 0.000 1.964 478 G CA -0.245 44.860 45.100 0.009 0.000 0.738 478 G HN 0.242 nan 8.290 nan 0.000 0.790 479 R N -0.348 120.159 120.500 0.011 0.000 2.569 479 R HA 0.244 4.586 4.340 0.003 0.000 0.422 479 R C 0.005 176.313 176.300 0.014 0.000 0.980 479 R CA -0.352 55.755 56.100 0.012 0.000 1.164 479 R CB 0.554 30.859 30.300 0.008 0.000 1.520 479 R HN 0.313 nan 8.270 nan 0.000 0.567 480 N N 2.095 120.806 118.700 0.018 0.000 2.741 480 N HA -0.153 4.589 4.740 0.003 0.000 0.250 480 N C -0.924 174.594 175.510 0.014 0.000 1.115 480 N CA 1.865 54.928 53.050 0.022 0.000 0.724 480 N CB -0.832 37.672 38.487 0.028 0.000 1.090 480 N HN 0.567 nan 8.380 nan 0.000 0.558 481 D N -2.113 118.291 120.400 0.007 0.000 2.908 481 D HA 0.194 4.836 4.640 0.003 0.000 0.361 481 D C -0.007 176.289 176.300 -0.006 0.000 1.416 481 D CA -0.411 53.590 54.000 0.001 0.000 0.796 481 D CB -0.983 39.817 40.800 0.001 0.000 1.185 481 D HN 0.107 nan 8.370 nan 0.000 0.451 482 C N 0.791 120.086 119.300 -0.009 0.000 2.679 482 C HA 0.251 4.713 4.460 0.003 0.000 0.417 482 C C 1.221 176.197 174.990 -0.024 0.000 1.302 482 C CA -0.626 58.381 59.018 -0.018 0.000 1.973 482 C CB -0.323 27.402 27.740 -0.026 0.000 2.715 482 C HN 0.391 nan 8.230 nan 0.000 0.628 483 I N 4.367 124.922 120.570 -0.025 0.000 2.587 483 I HA 0.069 4.241 4.170 0.003 0.000 0.284 483 I C 0.130 176.222 176.117 -0.042 0.000 1.134 483 I CA 0.624 61.907 61.300 -0.028 0.000 1.410 483 I CB 0.095 38.081 38.000 -0.024 0.000 1.392 483 I HN 0.383 nan 8.210 nan 0.000 0.545 484 I N 6.892 127.435 120.570 -0.046 0.000 2.310 484 I HA 0.237 4.409 4.170 0.003 0.000 0.287 484 I C -0.115 175.970 176.117 -0.054 0.000 1.073 484 I CA -0.228 61.032 61.300 -0.065 0.000 1.216 484 I CB -0.019 37.935 38.000 -0.076 0.000 1.415 484 I HN 0.577 nan 8.210 nan 0.000 0.480 485 D N 4.720 125.088 120.400 -0.053 0.000 2.758 485 D HA 0.257 4.899 4.640 0.003 0.000 0.279 485 D C 0.790 177.063 176.300 -0.046 0.000 1.111 485 D CA -0.757 53.219 54.000 -0.041 0.000 1.109 485 D CB 1.213 41.996 40.800 -0.029 0.000 1.428 485 D HN 0.147 nan 8.370 nan 0.000 0.586 486 K N -0.937 119.443 120.400 -0.033 0.000 2.063 486 K HA -0.116 4.206 4.320 0.003 0.000 0.208 486 K C 1.816 178.394 176.600 -0.037 0.000 1.048 486 K CA 1.296 57.564 56.287 -0.031 0.000 0.928 486 K CB -0.237 32.252 32.500 -0.018 0.000 0.713 486 K HN 0.413 nan 8.250 nan 0.000 0.442 487 I N 0.542 121.092 120.570 -0.033 0.000 2.703 487 I HA -0.057 4.115 4.170 0.003 0.000 0.259 487 I C 1.577 177.669 176.117 -0.041 0.000 1.151 487 I CA 0.955 62.236 61.300 -0.031 0.000 1.470 487 I CB 0.148 38.134 38.000 -0.022 0.000 1.112 487 I HN 0.029 nan 8.210 nan 0.000 0.437 488 R N 0.290 120.761 120.500 -0.048 0.000 2.300 488 R HA 0.113 4.455 4.340 0.003 0.000 0.199 488 R C 2.115 178.363 176.300 -0.088 0.000 0.920 488 R CA 0.353 56.418 56.100 -0.058 0.000 1.046 488 R CB -0.170 30.101 30.300 -0.049 0.000 0.984 488 R HN 0.407 nan 8.270 nan 0.000 0.493 489 R N 1.043 121.479 120.500 -0.108 0.000 2.159 489 R HA -0.144 4.198 4.340 0.003 0.000 0.237 489 R C 1.720 177.885 176.300 -0.224 0.000 1.131 489 R CA 1.517 57.514 56.100 -0.173 0.000 0.982 489 R CB -0.236 29.956 30.300 -0.180 0.000 0.868 489 R HN 0.046 nan 8.270 nan 0.000 0.453 490 K N 0.964 121.271 120.400 -0.157 0.000 2.217 490 K HA -0.016 4.306 4.320 0.003 0.000 0.202 490 K C 1.456 177.988 176.600 -0.114 0.000 1.051 490 K CA 1.085 57.290 56.287 -0.136 0.000 0.952 490 K CB 0.009 32.463 32.500 -0.078 0.000 0.736 490 K HN 0.398 nan 8.250 nan 0.000 0.453 491 N N -0.614 118.028 118.700 -0.097 0.000 2.120 491 N HA -0.148 4.594 4.740 0.003 0.000 0.188 491 N C 0.192 175.651 175.510 -0.084 0.000 1.024 491 N CA 0.770 53.778 53.050 -0.071 0.000 0.852 491 N CB 0.069 38.523 38.487 -0.055 0.000 1.003 491 N HN 0.092 nan 8.380 nan 0.000 0.424 492 C N 1.711 120.939 119.300 -0.120 0.000 2.814 492 C HA 0.354 4.816 4.460 0.003 0.000 0.269 492 C C -1.724 173.152 174.990 -0.191 0.000 1.090 492 C CA -1.893 57.056 59.018 -0.115 0.000 1.492 492 C CB 0.434 28.134 27.740 -0.066 0.000 1.825 492 C HN 0.247 nan 8.230 nan 0.000 0.442 493 P HA -0.067 nan 4.420 nan 0.000 0.218 493 P C 1.518 178.654 177.300 -0.274 0.000 1.149 493 P CA 1.807 64.632 63.100 -0.459 0.000 0.817 493 P CB 0.141 31.226 31.700 -1.026 0.000 0.785 494 A N -0.511 122.234 122.820 -0.125 0.000 1.883 494 A HA -0.221 4.101 4.320 0.003 0.000 0.217 494 A C 2.459 180.133 177.584 0.151 0.000 1.186 494 A CA 1.968 54.097 52.037 0.153 0.000 0.624 494 A CB -1.691 17.405 19.000 0.159 0.000 0.822 494 A HN 0.235 nan 8.150 nan 0.000 0.444 495 C N -1.562 117.766 119.300 0.047 0.000 2.467 495 C HA 0.068 4.531 4.460 0.003 0.000 0.279 495 C C 2.779 177.781 174.990 0.020 0.000 1.347 495 C CA 0.867 59.903 59.018 0.030 0.000 1.748 495 C CB -1.182 26.554 27.740 -0.006 0.000 1.977 495 C HN 0.708 nan 8.230 nan 0.000 0.501 496 R N -0.338 120.140 120.500 -0.037 0.000 2.075 496 R HA -0.172 4.170 4.340 0.003 0.000 0.232 496 R C 2.241 178.641 176.300 0.165 0.000 1.126 496 R CA 1.698 57.740 56.100 -0.097 0.000 0.963 496 R CB -0.534 29.477 30.300 -0.481 0.000 0.858 496 R HN 0.604 nan 8.270 nan 0.000 0.435 497 Y N 1.313 121.755 120.300 0.237 0.000 2.314 497 Y HA -0.092 4.461 4.550 0.004 0.000 0.293 497 Y C 2.351 178.411 175.900 0.267 0.000 1.129 497 Y CA 1.447 59.812 58.100 0.441 0.000 1.201 497 Y CB -0.261 38.462 38.460 0.438 0.000 0.999 497 Y HN -0.024 nan 8.280 nan 0.000 0.541 498 R N 0.697 121.243 120.500 0.075 0.000 2.075 498 R HA -0.174 4.168 4.340 0.003 0.000 0.232 498 R C 2.335 178.613 176.300 -0.036 0.000 1.126 498 R CA 1.760 57.832 56.100 -0.045 0.000 0.963 498 R CB -0.267 30.042 30.300 0.015 0.000 0.858 498 R HN 0.290 nan 8.270 nan 0.000 0.435 499 K N -0.106 120.297 120.400 0.006 0.000 2.148 499 K HA -0.111 4.211 4.320 0.003 0.000 0.204 499 K C 2.038 178.630 176.600 -0.014 0.000 1.050 499 K CA 1.376 57.658 56.287 -0.008 0.000 0.942 499 K CB -0.048 32.446 32.500 -0.010 0.000 0.724 499 K HN 0.273 nan 8.250 nan 0.000 0.446 500 C N 0.729 120.046 119.300 0.029 0.000 2.436 500 C HA -0.092 4.370 4.460 0.003 0.000 0.277 500 C C 2.493 177.414 174.990 -0.115 0.000 1.241 500 C CA 0.606 59.618 59.018 -0.009 0.000 1.721 500 C CB -0.796 27.073 27.740 0.215 0.000 2.043 500 C HN 0.485 nan 8.230 nan 0.000 0.472 501 L N 0.155 121.324 121.223 -0.089 0.000 2.083 501 L HA -0.225 4.117 4.340 0.003 0.000 0.209 501 L C 2.732 179.558 176.870 -0.074 0.000 1.083 501 L CA 1.542 56.328 54.840 -0.090 0.000 0.752 501 L CB -0.732 41.234 42.059 -0.156 0.000 0.899 501 L HN 0.496 nan 8.230 nan 0.000 0.433 502 Q N -0.529 119.232 119.800 -0.066 0.000 2.297 502 Q HA -0.086 4.256 4.340 0.003 0.000 0.204 502 Q C 2.152 178.124 176.000 -0.046 0.000 0.962 502 Q CA 1.148 56.924 55.803 -0.046 0.000 0.879 502 Q CB -0.077 28.640 28.738 -0.035 0.000 0.947 502 Q HN 0.530 nan 8.270 nan 0.000 0.462 503 A N -0.121 122.663 122.820 -0.061 0.000 2.208 503 A HA 0.294 4.616 4.320 0.003 0.000 0.209 503 A C 1.448 178.991 177.584 -0.069 0.000 1.161 503 A CA 0.863 52.865 52.037 -0.059 0.000 0.782 503 A CB 0.006 18.970 19.000 -0.060 0.000 0.816 503 A HN 0.431 nan 8.150 nan 0.000 0.477 504 G N -1.680 107.072 108.800 -0.080 0.000 2.168 504 G HA2 -0.186 3.776 3.960 0.003 0.000 0.197 504 G HA3 -0.186 3.776 3.960 0.003 0.000 0.197 504 G C 0.162 175.000 174.900 -0.103 0.000 0.997 504 G CA 0.001 45.061 45.100 -0.068 0.000 0.658 504 G HN 0.315 nan 8.290 nan 0.000 0.513 505 M N 0.361 119.825 119.600 -0.227 0.000 2.249 505 M HA 0.381 4.863 4.480 0.003 0.000 0.340 505 M C 0.436 176.588 176.300 -0.247 0.000 1.166 505 M CA 0.497 55.533 55.300 -0.441 0.000 1.115 505 M CB 0.749 32.673 32.600 -1.127 0.000 1.606 505 M HN 0.370 nan 8.290 nan 0.000 0.448 506 N N 1.656 120.352 118.700 -0.006 0.000 2.516 506 N HA 0.215 4.957 4.740 0.003 0.000 0.268 506 N C -0.869 174.838 175.510 0.328 0.000 1.096 506 N CA -0.543 52.645 53.050 0.231 0.000 0.954 506 N CB 1.000 39.562 38.487 0.124 0.000 1.676 506 N HN 0.500 nan 8.380 nan 0.000 0.490 507 L N 1.516 122.908 121.223 0.282 0.000 2.131 507 L HA 0.323 4.665 4.340 0.003 0.000 0.206 507 L C 0.834 177.840 176.870 0.227 0.000 1.087 507 L CA 1.474 56.435 54.840 0.201 0.000 0.767 507 L CB -0.081 41.999 42.059 0.035 0.000 0.917 507 L HN 0.679 nan 8.230 nan 0.000 0.441 508 E N -0.114 120.182 120.200 0.160 0.000 2.405 508 E HA 0.302 4.654 4.350 0.003 0.000 0.214 508 E C -0.152 176.515 176.600 0.112 0.000 1.101 508 E CA 0.003 56.476 56.400 0.121 0.000 1.254 508 E CB 0.293 30.041 29.700 0.080 0.000 1.240 508 E HN 0.262 nan 8.360 nan 0.000 0.439 509 A N 1.778 124.685 122.820 0.145 0.000 2.511 509 A HA 0.512 4.834 4.320 0.003 0.000 0.340 509 A C 0.080 177.714 177.584 0.083 0.000 1.396 509 A CA -0.400 51.698 52.037 0.101 0.000 0.887 509 A CB 0.558 19.618 19.000 0.101 0.000 1.145 509 A HN 0.045 nan 8.150 nan 0.000 0.497 510 R N 0.000 120.534 120.500 0.057 0.000 0.000 510 R HA 0.000 4.342 4.340 0.003 0.000 0.000 510 R CA 0.000 56.120 56.100 0.034 0.000 0.000 510 R CB 0.000 30.325 30.300 0.042 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000