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 3g6t_1_B DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGRQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LE 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 438 H HA 0.000 nan 4.556 nan 0.000 0.000 438 H C 0.000 175.330 175.328 0.004 0.000 0.000 438 H CA 0.000 56.048 56.048 -0.000 0.000 0.000 438 H CB 0.000 29.762 29.762 -0.000 0.000 0.000 439 M N 1.437 121.039 119.600 0.003 0.000 2.204 439 M HA 0.489 4.972 4.480 0.006 0.000 0.293 439 M C -0.270 176.035 176.300 0.009 0.000 0.994 439 M CA -0.772 54.531 55.300 0.005 0.000 0.925 439 M CB 1.465 34.066 32.600 0.000 0.000 1.577 439 M HN 0.571 nan 8.290 nan 0.000 0.439 440 C N 4.856 124.166 119.300 0.017 0.000 2.538 440 C HA 0.010 4.474 4.460 0.006 0.000 0.408 440 C C 1.586 176.583 174.990 0.011 0.000 1.421 440 C CA -0.171 58.861 59.018 0.024 0.000 1.642 440 C CB -0.380 27.378 27.740 0.030 0.000 2.553 440 C HN 0.930 nan 8.230 nan 0.000 0.604 441 L N 6.007 127.235 121.223 0.009 0.000 2.376 441 L HA -0.009 4.335 4.340 0.006 0.000 0.219 441 L C 2.067 178.935 176.870 -0.002 0.000 1.133 441 L CA 1.351 56.190 54.840 -0.002 0.000 0.816 441 L CB -0.427 41.627 42.059 -0.009 0.000 0.933 441 L HN 0.764 nan 8.230 nan 0.000 0.449 442 V N -1.513 118.405 119.914 0.006 0.000 2.436 442 V HA -0.156 3.967 4.120 0.006 0.000 0.240 442 V C 2.001 178.087 176.094 -0.013 0.000 1.040 442 V CA 1.430 63.731 62.300 0.002 0.000 1.052 442 V CB 0.097 31.933 31.823 0.022 0.000 0.707 442 V HN 0.669 nan 8.190 nan 0.000 0.469 443 C N -1.703 117.589 119.300 -0.013 0.000 3.183 443 C HA 0.462 4.925 4.460 0.006 0.000 0.285 443 C C 1.516 176.496 174.990 -0.016 0.000 1.313 443 C CA -0.109 58.893 59.018 -0.026 0.000 1.711 443 C CB -0.123 27.593 27.740 -0.040 0.000 2.135 443 C HN 0.520 nan 8.230 nan 0.000 0.651 444 S N 1.367 117.063 115.700 -0.007 0.000 3.476 444 S HA -0.179 4.294 4.470 0.006 0.000 0.309 444 S C 0.048 174.646 174.600 -0.002 0.000 1.222 444 S CA 1.382 59.579 58.200 -0.005 0.000 0.922 444 S CB -1.608 61.587 63.200 -0.009 0.000 1.023 444 S HN 0.921 nan 8.310 nan 0.000 0.591 445 D N 1.235 121.636 120.400 0.000 0.000 2.325 445 D HA 0.276 4.919 4.640 0.006 0.000 0.262 445 D C 0.474 176.780 176.300 0.011 0.000 1.263 445 D CA -0.159 53.843 54.000 0.004 0.000 1.020 445 D CB 0.389 41.193 40.800 0.006 0.000 1.117 445 D HN 0.419 nan 8.370 nan 0.000 0.545 446 E N -0.613 119.596 120.200 0.014 0.000 2.194 446 E HA 0.484 4.837 4.350 0.006 0.000 0.284 446 E C -1.052 175.567 176.600 0.031 0.000 1.035 446 E CA -0.762 55.649 56.400 0.018 0.000 0.836 446 E CB 0.869 30.578 29.700 0.015 0.000 1.070 446 E HN 0.394 nan 8.360 nan 0.000 0.401 447 A N 2.949 125.789 122.820 0.033 0.000 2.322 447 A HA 0.233 4.556 4.320 0.006 0.000 0.269 447 A C 0.551 178.174 177.584 0.064 0.000 1.094 447 A CA -0.077 51.993 52.037 0.055 0.000 0.807 447 A CB 0.709 19.731 19.000 0.037 0.000 1.047 447 A HN 0.706 nan 8.150 nan 0.000 0.487 448 S N 0.314 116.089 115.700 0.125 0.000 2.664 448 S HA 0.546 5.019 4.470 0.006 0.000 0.245 448 S C 0.653 175.311 174.600 0.097 0.000 1.019 448 S CA 0.453 58.738 58.200 0.142 0.000 0.996 448 S CB -0.731 62.587 63.200 0.198 0.000 0.878 448 S HN 2.593 nan 8.310 nan 0.000 0.493 449 G N 0.010 108.782 108.800 -0.047 0.000 2.384 449 G HA2 -0.038 3.926 3.960 0.006 0.000 0.668 449 G HA3 -0.038 3.926 3.960 0.006 0.000 0.668 449 G C -0.820 173.789 174.900 -0.486 0.000 1.280 449 G CA -0.633 44.325 45.100 -0.237 0.000 0.992 449 G HN 0.478 nan 8.290 nan 0.000 0.512 450 C N 2.077 121.104 119.300 -0.455 0.000 2.464 450 C HA 0.609 5.072 4.460 0.006 0.000 0.370 450 C C 0.040 174.674 174.990 -0.595 0.000 1.267 450 C CA -0.341 58.440 59.018 -0.395 0.000 1.781 450 C CB -1.541 26.073 27.740 -0.210 0.000 2.431 450 C HN 0.574 nan 8.230 nan 0.000 0.556 451 H N 3.369 122.389 119.070 -0.083 0.000 2.489 451 H HA 0.215 4.772 4.556 0.001 0.000 0.343 451 H C -0.009 175.259 175.328 -0.100 0.000 1.086 451 H CA -0.458 55.487 56.048 -0.172 0.000 1.198 451 H CB 0.610 30.327 29.762 -0.075 0.000 1.490 451 H HN 0.770 nan 8.280 nan 0.000 0.504 452 Y N 1.289 121.633 120.300 0.074 0.000 3.396 452 Y HA -0.275 4.280 4.550 0.008 0.000 0.214 452 Y C 1.616 177.471 175.900 -0.074 0.000 1.203 452 Y CA 1.410 59.511 58.100 0.000 0.000 1.401 452 Y CB -1.833 36.598 38.460 -0.049 0.000 1.409 452 Y HN 1.142 nan 8.280 nan 0.000 0.594 453 G N -2.774 106.033 108.800 0.012 0.000 2.176 453 G HA2 -0.106 3.858 3.960 0.006 0.000 0.232 453 G HA3 -0.106 3.858 3.960 0.006 0.000 0.232 453 G C -0.242 174.633 174.900 -0.041 0.000 0.986 453 G CA -0.250 44.841 45.100 -0.015 0.000 0.643 453 G HN 0.729 nan 8.290 nan 0.000 0.522 454 V N 0.710 120.597 119.914 -0.045 0.000 2.925 454 V HA 0.684 4.807 4.120 0.006 0.000 0.311 454 V C 0.160 176.224 176.094 -0.050 0.000 1.104 454 V CA -0.883 61.389 62.300 -0.047 0.000 0.954 454 V CB 1.970 33.764 31.823 -0.049 0.000 1.022 454 V HN 0.557 nan 8.190 nan 0.000 0.427 455 L N 4.685 125.879 121.223 -0.047 0.000 2.600 455 L HA 0.507 4.850 4.340 0.006 0.000 0.278 455 L C 0.409 177.290 176.870 0.020 0.000 1.139 455 L CA 1.096 55.911 54.840 -0.041 0.000 0.933 455 L CB -0.187 41.851 42.059 -0.036 0.000 1.266 455 L HN 1.019 nan 8.230 nan 0.000 0.471 456 T N 1.502 116.115 114.554 0.099 0.000 2.901 456 T HA 0.592 4.945 4.350 0.006 0.000 0.293 456 T C 0.448 175.279 174.700 0.218 0.000 1.084 456 T CA -0.438 61.756 62.100 0.158 0.000 1.008 456 T CB 0.810 69.789 68.868 0.185 0.000 1.170 456 T HN 0.793 nan 8.240 nan 0.000 0.509 457 C N 0.412 119.791 119.300 0.131 0.000 2.640 457 C HA 0.787 5.251 4.460 0.006 0.000 0.330 457 C C 2.405 177.432 174.990 0.061 0.000 1.416 457 C CA 0.160 59.238 59.018 0.099 0.000 2.396 457 C CB -0.894 26.879 27.740 0.055 0.000 2.330 457 C HN 1.130 nan 8.230 nan 0.000 0.704 458 G N 0.402 109.211 108.800 0.015 0.000 2.408 458 G HA2 -0.109 3.855 3.960 0.006 0.000 0.217 458 G HA3 -0.109 3.855 3.960 0.006 0.000 0.217 458 G C 1.683 176.583 174.900 -0.001 0.000 1.150 458 G CA 1.254 46.321 45.100 -0.056 0.000 0.776 458 G HN 1.127 nan 8.290 nan 0.000 0.542 459 S N -0.317 115.404 115.700 0.035 0.000 2.383 459 S HA -0.139 4.334 4.470 0.006 0.000 0.227 459 S C 2.284 176.960 174.600 0.125 0.000 1.026 459 S CA 1.381 59.620 58.200 0.065 0.000 0.981 459 S CB -0.860 62.362 63.200 0.038 0.000 0.818 459 S HN 0.274 nan 8.310 nan 0.000 0.472 460 C N 1.781 121.151 119.300 0.117 0.000 2.446 460 C HA 0.185 4.649 4.460 0.006 0.000 0.279 460 C C 2.781 177.947 174.990 0.293 0.000 1.366 460 C CA 0.711 59.845 59.018 0.194 0.000 1.763 460 C CB -1.030 26.787 27.740 0.127 0.000 1.929 460 C HN 0.752 nan 8.230 nan 0.000 0.509 461 K N 0.781 121.294 120.400 0.188 0.000 1.985 461 K HA -0.164 4.160 4.320 0.006 0.000 0.210 461 K C 2.058 178.854 176.600 0.325 0.000 1.047 461 K CA 1.902 58.324 56.287 0.226 0.000 0.932 461 K CB -0.556 31.843 32.500 -0.167 0.000 0.716 461 K HN 0.303 nan 8.250 nan 0.000 0.439 462 V N 1.082 121.117 119.914 0.201 0.000 2.515 462 V HA -0.172 3.951 4.120 0.006 0.000 0.250 462 V C 1.996 178.194 176.094 0.175 0.000 1.058 462 V CA 1.730 64.133 62.300 0.171 0.000 1.064 462 V CB -0.572 31.316 31.823 0.108 0.000 0.675 462 V HN 0.468 nan 8.190 nan 0.000 0.461 463 F N 0.444 120.461 119.950 0.112 0.000 2.102 463 F HA -0.187 4.342 4.527 0.004 0.000 0.298 463 F C 1.917 177.799 175.800 0.136 0.000 1.105 463 F CA 2.418 60.481 58.000 0.105 0.000 1.239 463 F CB -0.614 38.451 39.000 0.108 0.000 0.991 463 F HN 0.297 nan 8.300 nan 0.000 0.474 464 F N 1.464 121.485 119.950 0.118 0.000 2.102 464 F HA -0.152 4.377 4.527 0.005 0.000 0.298 464 F C 2.404 178.071 175.800 -0.221 0.000 1.105 464 F CA 2.131 60.126 58.000 -0.007 0.000 1.239 464 F CB -0.666 38.388 39.000 0.089 0.000 0.991 464 F HN -0.058 nan 8.300 nan 0.000 0.474 465 K N 0.771 121.066 120.400 -0.174 0.000 2.044 465 K HA -0.195 4.129 4.320 0.006 0.000 0.210 465 K C 2.230 178.623 176.600 -0.345 0.000 1.049 465 K CA 1.847 57.950 56.287 -0.307 0.000 0.927 465 K CB -0.407 32.080 32.500 -0.023 0.000 0.713 465 K HN 0.238 nan 8.250 nan 0.000 0.443 466 R N -0.463 119.865 120.500 -0.287 0.000 2.081 466 R HA -0.057 4.286 4.340 0.006 0.000 0.235 466 R C 2.334 178.376 176.300 -0.430 0.000 1.131 466 R CA 1.312 57.239 56.100 -0.288 0.000 0.960 466 R CB -0.467 29.706 30.300 -0.212 0.000 0.856 466 R HN 0.310 nan 8.270 nan 0.000 0.436 467 A N 0.400 122.828 122.820 -0.654 0.000 1.858 467 A HA -0.131 4.192 4.320 0.006 0.000 0.216 467 A C 2.265 179.374 177.584 -0.791 0.000 1.190 467 A CA 1.492 53.046 52.037 -0.806 0.000 0.617 467 A CB -0.862 17.507 19.000 -1.051 0.000 0.827 467 A HN 0.211 nan 8.150 nan 0.000 0.443 468 V N 1.228 120.689 119.914 -0.755 0.000 2.490 468 V HA -0.250 3.874 4.120 0.006 0.000 0.250 468 V C 2.476 178.343 176.094 -0.378 0.000 1.061 468 V CA 2.732 64.693 62.300 -0.566 0.000 1.064 468 V CB -0.658 30.776 31.823 -0.648 0.000 0.670 468 V HN 0.885 nan 8.190 nan 0.000 0.461 469 E N -0.479 119.514 120.200 -0.344 0.000 2.112 469 E HA 0.066 4.420 4.350 0.006 0.000 0.190 469 E C 1.852 178.352 176.600 -0.167 0.000 0.979 469 E CA 1.101 57.376 56.400 -0.209 0.000 0.814 469 E CB -0.566 29.030 29.700 -0.173 0.000 0.762 469 E HN 0.516 nan 8.360 nan 0.000 0.460 470 G N 0.277 108.945 108.800 -0.220 0.000 3.197 470 G HA2 0.202 4.165 3.960 0.006 0.000 0.167 470 G HA3 0.202 4.165 3.960 0.006 0.000 0.167 470 G C 1.042 175.873 174.900 -0.114 0.000 1.914 470 G CA 0.493 45.495 45.100 -0.163 0.000 0.956 470 G HN 0.269 nan 8.290 nan 0.000 0.480 471 R N -2.239 118.143 120.500 -0.196 0.000 1.470 471 R HA -0.127 4.216 4.340 0.006 0.000 0.037 471 R C 2.140 177.926 176.300 -0.856 0.000 0.814 471 R CA 0.882 56.760 56.100 -0.372 0.000 3.515 471 R CB -1.160 28.920 30.300 -0.368 0.000 0.711 471 R HN 0.490 nan 8.270 nan 0.000 0.581 472 Q N 1.246 120.346 119.800 -1.167 0.000 2.369 472 Q HA -0.117 4.227 4.340 0.006 0.000 0.206 472 Q C 0.678 176.097 176.000 -0.968 0.000 0.963 472 Q CA 1.477 56.299 55.803 -1.635 0.000 0.894 472 Q CB -0.271 27.563 28.738 -1.507 0.000 0.965 472 Q HN 0.642 nan 8.270 nan 0.000 0.475 473 H N 0.373 119.149 119.070 -0.489 0.000 2.491 473 H HA 0.047 4.606 4.556 0.006 0.000 0.290 473 H C 0.594 175.811 175.328 -0.185 0.000 1.050 473 H CA 1.031 56.933 56.048 -0.244 0.000 1.309 473 H CB 0.163 29.819 29.762 -0.177 0.000 1.392 473 H HN 0.331 nan 8.280 nan 0.000 0.554 474 N N 0.206 118.817 118.700 -0.150 0.000 2.270 474 N HA -0.026 4.717 4.740 0.006 0.000 0.198 474 N C -0.508 175.076 175.510 0.123 0.000 1.117 474 N CA 0.011 53.049 53.050 -0.019 0.000 0.845 474 N CB 0.125 38.603 38.487 -0.016 0.000 0.980 474 N HN 0.157 nan 8.380 nan 0.000 0.486 475 Y N 0.736 121.033 120.300 -0.004 0.000 2.319 475 Y HA 0.405 4.958 4.550 0.005 0.000 0.328 475 Y C 0.250 176.171 175.900 0.036 0.000 1.133 475 Y CA -1.299 56.811 58.100 0.017 0.000 1.265 475 Y CB 0.460 38.934 38.460 0.023 0.000 1.218 475 Y HN -0.121 nan 8.280 nan 0.000 0.508 476 L N 4.050 125.387 121.223 0.189 0.000 2.516 476 L HA 0.426 4.769 4.340 0.006 0.000 0.267 476 L C -0.988 175.926 176.870 0.075 0.000 0.957 476 L CA -0.821 54.089 54.840 0.115 0.000 0.860 476 L CB 1.307 43.418 42.059 0.086 0.000 1.265 476 L HN 0.772 nan 8.230 nan 0.000 0.403 477 C N 4.049 123.388 119.300 0.065 0.000 2.653 477 C HA 0.597 5.061 4.460 0.006 0.000 0.421 477 C C 1.746 176.753 174.990 0.028 0.000 1.334 477 C CA 0.231 59.272 59.018 0.038 0.000 1.885 477 C CB 0.102 27.865 27.740 0.039 0.000 2.645 477 C HN 1.005 nan 8.230 nan 0.000 0.601 478 A N 4.291 127.120 122.820 0.016 0.000 2.275 478 A HA 0.412 4.735 4.320 0.006 0.000 0.212 478 A C 1.257 178.847 177.584 0.010 0.000 1.201 478 A CA 0.888 52.932 52.037 0.013 0.000 0.843 478 A CB -0.346 18.657 19.000 0.006 0.000 0.873 478 A HN 1.162 nan 8.150 nan 0.000 0.492 479 G N -0.516 108.289 108.800 0.009 0.000 3.157 479 G HA2 0.389 4.353 3.960 0.006 0.000 0.206 479 G HA3 0.389 4.353 3.960 0.006 0.000 0.206 479 G C 0.607 175.514 174.900 0.011 0.000 1.903 479 G CA -0.305 44.800 45.100 0.007 0.000 0.771 479 G HN 0.241 nan 8.290 nan 0.000 0.750 480 R N -0.329 120.177 120.500 0.011 0.000 2.592 480 R HA 0.245 4.588 4.340 0.006 0.000 0.439 480 R C 0.011 176.321 176.300 0.016 0.000 0.995 480 R CA -0.351 55.756 56.100 0.013 0.000 1.141 480 R CB 0.490 30.795 30.300 0.008 0.000 1.495 480 R HN 0.331 nan 8.270 nan 0.000 0.579 481 N N 2.117 120.828 118.700 0.020 0.000 2.741 481 N HA -0.161 4.582 4.740 0.006 0.000 0.250 481 N C -0.985 174.535 175.510 0.017 0.000 1.115 481 N CA 1.858 54.923 53.050 0.025 0.000 0.724 481 N CB -0.820 37.685 38.487 0.030 0.000 1.090 481 N HN 0.567 nan 8.380 nan 0.000 0.558 482 D N -2.185 118.220 120.400 0.010 0.000 2.940 482 D HA 0.210 4.853 4.640 0.006 0.000 0.366 482 D C 0.031 176.329 176.300 -0.003 0.000 1.446 482 D CA -0.429 53.574 54.000 0.004 0.000 0.780 482 D CB -0.947 39.855 40.800 0.003 0.000 1.206 482 D HN 0.116 nan 8.370 nan 0.000 0.454 483 C N 0.469 119.766 119.300 -0.006 0.000 2.700 483 C HA 0.344 4.808 4.460 0.006 0.000 0.397 483 C C 1.068 176.046 174.990 -0.020 0.000 1.301 483 C CA -0.652 58.357 59.018 -0.014 0.000 2.219 483 C CB -0.239 27.488 27.740 -0.022 0.000 2.699 483 C HN 0.390 nan 8.230 nan 0.000 0.669 484 I N 3.575 124.131 120.570 -0.022 0.000 2.452 484 I HA 0.123 4.297 4.170 0.006 0.000 0.287 484 I C 0.095 176.189 176.117 -0.037 0.000 1.079 484 I CA 0.716 62.001 61.300 -0.025 0.000 1.387 484 I CB 0.136 38.123 38.000 -0.022 0.000 1.404 484 I HN 0.347 nan 8.210 nan 0.000 0.522 485 I N 6.806 127.352 120.570 -0.040 0.000 2.337 485 I HA 0.281 4.455 4.170 0.006 0.000 0.285 485 I C -0.291 175.798 176.117 -0.048 0.000 1.041 485 I CA -0.417 60.848 61.300 -0.058 0.000 1.199 485 I CB -0.053 37.907 38.000 -0.067 0.000 1.370 485 I HN 0.556 nan 8.210 nan 0.000 0.470 486 D N 4.537 124.909 120.400 -0.047 0.000 2.714 486 D HA 0.258 4.902 4.640 0.006 0.000 0.278 486 D C 0.778 177.054 176.300 -0.040 0.000 1.102 486 D CA -0.826 53.152 54.000 -0.036 0.000 1.108 486 D CB 1.217 42.001 40.800 -0.026 0.000 1.444 486 D HN 0.183 nan 8.370 nan 0.000 0.568 487 K N -0.545 119.838 120.400 -0.029 0.000 2.152 487 K HA -0.089 4.234 4.320 0.006 0.000 0.206 487 K C 1.687 178.268 176.600 -0.031 0.000 1.048 487 K CA 1.181 57.452 56.287 -0.028 0.000 0.933 487 K CB -0.187 32.303 32.500 -0.016 0.000 0.721 487 K HN 0.556 nan 8.250 nan 0.000 0.447 488 I N -0.184 120.369 120.570 -0.029 0.000 2.852 488 I HA -0.072 4.101 4.170 0.006 0.000 0.264 488 I C 1.491 177.586 176.117 -0.036 0.000 1.179 488 I CA 0.492 61.775 61.300 -0.027 0.000 1.480 488 I CB 0.248 38.236 38.000 -0.020 0.000 1.111 488 I HN 0.078 nan 8.210 nan 0.000 0.441 489 R N 0.336 120.810 120.500 -0.044 0.000 2.437 489 R HA 0.142 4.485 4.340 0.006 0.000 0.257 489 R C 1.987 178.241 176.300 -0.077 0.000 0.927 489 R CA -0.041 56.028 56.100 -0.051 0.000 1.078 489 R CB 0.159 30.434 30.300 -0.042 0.000 1.161 489 R HN 0.381 nan 8.270 nan 0.000 0.529 490 R N 0.914 121.357 120.500 -0.094 0.000 2.152 490 R HA -0.113 4.230 4.340 0.006 0.000 0.232 490 R C 1.675 177.859 176.300 -0.192 0.000 1.117 490 R CA 1.359 57.368 56.100 -0.152 0.000 0.981 490 R CB -0.204 30.001 30.300 -0.158 0.000 0.870 490 R HN -0.004 nan 8.270 nan 0.000 0.451 491 K N 0.583 120.905 120.400 -0.130 0.000 2.217 491 K HA -0.054 4.269 4.320 0.006 0.000 0.202 491 K C 1.191 177.729 176.600 -0.103 0.000 1.051 491 K CA 1.107 57.327 56.287 -0.113 0.000 0.952 491 K CB 0.097 32.560 32.500 -0.061 0.000 0.736 491 K HN 0.187 nan 8.250 nan 0.000 0.453 492 N N 0.056 118.701 118.700 -0.092 0.000 2.058 492 N HA -0.137 4.606 4.740 0.006 0.000 0.191 492 N C 0.291 175.749 175.510 -0.087 0.000 1.037 492 N CA 0.908 53.915 53.050 -0.072 0.000 0.848 492 N CB -0.163 38.290 38.487 -0.056 0.000 1.021 492 N HN 0.117 nan 8.380 nan 0.000 0.422 493 C N 1.641 120.872 119.300 -0.115 0.000 2.521 493 C HA 0.430 4.893 4.460 0.006 0.000 0.291 493 C C -1.600 173.286 174.990 -0.173 0.000 1.074 493 C CA -1.881 57.069 59.018 -0.113 0.000 1.495 493 C CB 0.346 28.047 27.740 -0.066 0.000 1.862 493 C HN 0.226 nan 8.230 nan 0.000 0.418 494 P HA -0.092 nan 4.420 nan 0.000 0.216 494 P C 1.570 178.753 177.300 -0.195 0.000 1.150 494 P CA 2.013 64.891 63.100 -0.370 0.000 0.837 494 P CB 0.169 31.279 31.700 -0.983 0.000 0.786 495 A N -0.902 121.841 122.820 -0.129 0.000 1.883 495 A HA -0.247 4.076 4.320 0.006 0.000 0.217 495 A C 2.418 180.111 177.584 0.182 0.000 1.186 495 A CA 1.994 54.138 52.037 0.178 0.000 0.624 495 A CB -1.725 17.369 19.000 0.157 0.000 0.822 495 A HN 0.228 nan 8.150 nan 0.000 0.444 496 C N -1.601 117.740 119.300 0.069 0.000 2.457 496 C HA 0.027 4.490 4.460 0.006 0.000 0.278 496 C C 2.788 177.803 174.990 0.043 0.000 1.309 496 C CA 0.964 60.010 59.018 0.047 0.000 1.735 496 C CB -1.244 26.498 27.740 0.003 0.000 1.992 496 C HN 0.710 nan 8.230 nan 0.000 0.493 497 R N -0.360 120.135 120.500 -0.009 0.000 2.083 497 R HA -0.193 4.150 4.340 0.006 0.000 0.237 497 R C 2.279 178.696 176.300 0.195 0.000 1.137 497 R CA 1.948 58.004 56.100 -0.073 0.000 0.951 497 R CB -0.583 29.420 30.300 -0.495 0.000 0.851 497 R HN 0.623 nan 8.270 nan 0.000 0.434 498 Y N 1.245 121.719 120.300 0.291 0.000 2.242 498 Y HA -0.157 4.396 4.550 0.005 0.000 0.291 498 Y C 2.411 178.474 175.900 0.271 0.000 1.137 498 Y CA 1.848 60.225 58.100 0.462 0.000 1.181 498 Y CB -0.290 38.469 38.460 0.500 0.000 0.989 498 Y HN 0.015 nan 8.280 nan 0.000 0.527 499 R N 0.688 121.238 120.500 0.083 0.000 2.081 499 R HA -0.161 4.182 4.340 0.006 0.000 0.235 499 R C 2.153 178.428 176.300 -0.042 0.000 1.131 499 R CA 1.772 57.844 56.100 -0.048 0.000 0.960 499 R CB -0.198 30.121 30.300 0.032 0.000 0.856 499 R HN 0.279 nan 8.270 nan 0.000 0.436 500 K N 0.013 120.419 120.400 0.010 0.000 2.057 500 K HA -0.150 4.173 4.320 0.006 0.000 0.207 500 K C 2.242 178.840 176.600 -0.003 0.000 1.049 500 K CA 1.624 57.911 56.287 0.001 0.000 0.931 500 K CB -0.204 32.299 32.500 0.004 0.000 0.714 500 K HN 0.291 nan 8.250 nan 0.000 0.440 501 C N 0.801 120.127 119.300 0.042 0.000 2.413 501 C HA -0.137 4.326 4.460 0.006 0.000 0.277 501 C C 2.549 177.498 174.990 -0.069 0.000 1.228 501 C CA 0.432 59.473 59.018 0.039 0.000 1.731 501 C CB -0.755 27.168 27.740 0.306 0.000 2.042 501 C HN 0.387 nan 8.230 nan 0.000 0.468 502 L N 0.619 121.781 121.223 -0.102 0.000 2.012 502 L HA -0.184 4.159 4.340 0.006 0.000 0.210 502 L C 2.590 179.416 176.870 -0.072 0.000 1.073 502 L CA 1.757 56.535 54.840 -0.103 0.000 0.748 502 L CB -1.381 40.565 42.059 -0.189 0.000 0.891 502 L HN 0.467 nan 8.230 nan 0.000 0.431 503 Q N -1.367 118.395 119.800 -0.063 0.000 2.170 503 Q HA -0.113 4.230 4.340 0.006 0.000 0.203 503 Q C 1.993 177.970 176.000 -0.038 0.000 0.976 503 Q CA 1.341 57.120 55.803 -0.041 0.000 0.858 503 Q CB -0.234 28.485 28.738 -0.030 0.000 0.907 503 Q HN 0.552 nan 8.270 nan 0.000 0.433 504 A N -0.330 122.462 122.820 -0.046 0.000 2.235 504 A HA 0.242 4.566 4.320 0.006 0.000 0.208 504 A C 1.532 179.082 177.584 -0.057 0.000 1.172 504 A CA 1.002 53.012 52.037 -0.045 0.000 0.786 504 A CB -0.151 18.824 19.000 -0.042 0.000 0.804 504 A HN 0.486 nan 8.150 nan 0.000 0.479 505 G N -1.801 106.959 108.800 -0.067 0.000 2.259 505 G HA2 -0.226 3.737 3.960 0.006 0.000 0.217 505 G HA3 -0.226 3.737 3.960 0.006 0.000 0.217 505 G C 0.367 175.209 174.900 -0.096 0.000 1.001 505 G CA -0.055 45.009 45.100 -0.060 0.000 0.627 505 G HN 0.330 nan 8.290 nan 0.000 0.501 506 M N 0.756 120.238 119.600 -0.197 0.000 2.199 506 M HA 0.171 4.654 4.480 0.006 0.000 0.346 506 M C 0.434 176.568 176.300 -0.277 0.000 1.120 506 M CA 1.028 56.075 55.300 -0.422 0.000 0.932 506 M CB 0.109 32.125 32.600 -0.974 0.000 1.724 506 M HN 0.462 nan 8.290 nan 0.000 0.465 507 N N 1.746 120.370 118.700 -0.126 0.000 2.710 507 N HA 0.277 5.020 4.740 0.006 0.000 0.257 507 N C -0.343 175.332 175.510 0.275 0.000 1.140 507 N CA -0.507 52.638 53.050 0.157 0.000 0.953 507 N CB 0.938 39.480 38.487 0.092 0.000 1.664 507 N HN 0.621 nan 8.380 nan 0.000 0.497 508 L N 0.576 121.972 121.223 0.288 0.000 2.005 508 L HA 0.025 4.368 4.340 0.006 0.000 0.207 508 L C 0.811 177.838 176.870 0.262 0.000 1.072 508 L CA 1.121 56.133 54.840 0.287 0.000 0.744 508 L CB -0.179 41.974 42.059 0.157 0.000 0.895 508 L HN 0.537 nan 8.230 nan 0.000 0.433 509 E N 0.000 120.299 120.200 0.165 0.000 2.725 509 E HA 0.000 4.353 4.350 0.006 0.000 0.291 509 E CA 0.000 56.472 56.400 0.119 0.000 0.976 509 E CB 0.000 29.751 29.700 0.084 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440