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 3g9m_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKK 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 0.000 174.697 174.600 0.162 0.000 0.000 437 S CA 0.000 58.236 58.200 0.061 0.000 0.000 437 S CB 0.000 63.217 63.200 0.028 0.000 0.000 438 H N 0.238 119.297 119.070 -0.019 0.000 2.577 438 H HA 0.473 5.030 4.556 0.001 0.000 0.172 438 H C -0.377 174.946 175.328 -0.009 0.000 0.975 438 H CA 0.400 56.440 56.048 -0.013 0.000 0.772 438 H CB 0.338 30.093 29.762 -0.011 0.000 0.762 438 H HN 0.510 nan 8.280 nan 0.000 0.514 439 M N 0.915 120.557 119.600 0.070 0.000 2.436 439 M HA 0.338 4.818 4.480 0.001 0.000 0.331 439 M C -0.599 175.705 176.300 0.006 0.000 1.135 439 M CA -0.804 54.509 55.300 0.021 0.000 0.987 439 M CB 1.617 34.242 32.600 0.041 0.000 1.687 439 M HN 0.380 nan 8.290 nan 0.000 0.445 440 C N 5.119 124.418 119.300 -0.002 0.000 2.633 440 C HA 0.089 4.550 4.460 0.001 0.000 0.415 440 C C 1.581 176.571 174.990 0.001 0.000 1.393 440 C CA -0.516 58.505 59.018 0.006 0.000 1.700 440 C CB -0.447 27.300 27.740 0.012 0.000 2.541 440 C HN 0.930 nan 8.230 nan 0.000 0.603 441 L N 6.045 127.267 121.223 -0.002 0.000 2.362 441 L HA -0.007 4.334 4.340 0.001 0.000 0.219 441 L C 2.024 178.884 176.870 -0.016 0.000 1.134 441 L CA 1.425 56.258 54.840 -0.011 0.000 0.807 441 L CB -0.589 41.458 42.059 -0.019 0.000 0.927 441 L HN 0.786 nan 8.230 nan 0.000 0.447 442 V N -1.606 118.301 119.914 -0.011 0.000 2.492 442 V HA -0.129 3.991 4.120 0.001 0.000 0.241 442 V C 1.996 178.072 176.094 -0.030 0.000 1.041 442 V CA 1.324 63.613 62.300 -0.018 0.000 1.057 442 V CB 0.167 31.989 31.823 -0.002 0.000 0.711 442 V HN 0.656 nan 8.190 nan 0.000 0.468 443 C N -2.164 117.120 119.300 -0.027 0.000 3.491 443 C HA 0.483 4.943 4.460 0.001 0.000 0.298 443 C C 1.532 176.507 174.990 -0.025 0.000 1.424 443 C CA 0.037 59.032 59.018 -0.037 0.000 1.772 443 C CB 0.319 28.029 27.740 -0.051 0.000 2.447 443 C HN 0.497 nan 8.230 nan 0.000 0.670 444 S N 0.838 116.529 115.700 -0.015 0.000 3.084 444 S HA -0.180 4.291 4.470 0.001 0.000 0.277 444 S C -0.097 174.498 174.600 -0.008 0.000 1.295 444 S CA 1.415 59.610 58.200 -0.008 0.000 1.170 444 S CB -1.775 61.420 63.200 -0.008 0.000 1.412 444 S HN 0.904 nan 8.310 nan 0.000 0.669 445 D N 1.838 122.231 120.400 -0.013 0.000 2.363 445 D HA 0.197 4.837 4.640 0.001 0.000 0.240 445 D C 0.432 176.719 176.300 -0.023 0.000 1.236 445 D CA -0.089 53.902 54.000 -0.015 0.000 0.927 445 D CB 0.386 41.178 40.800 -0.014 0.000 1.150 445 D HN 0.397 nan 8.370 nan 0.000 0.458 446 E N 0.005 120.181 120.200 -0.039 0.000 2.415 446 E HA 0.240 4.590 4.350 0.001 0.000 0.260 446 E C -0.849 175.714 176.600 -0.062 0.000 1.016 446 E CA -0.518 55.831 56.400 -0.083 0.000 0.924 446 E CB 0.438 30.073 29.700 -0.109 0.000 0.961 446 E HN 0.401 nan 8.360 nan 0.000 0.459 447 A N 3.457 126.235 122.820 -0.070 0.000 2.386 447 A HA 0.131 4.451 4.320 0.001 0.000 0.248 447 A C 0.874 178.441 177.584 -0.028 0.000 1.082 447 A CA 0.261 52.283 52.037 -0.026 0.000 0.789 447 A CB 0.627 19.610 19.000 -0.027 0.000 1.025 447 A HN 0.763 nan 8.150 nan 0.000 0.490 448 S N 0.393 116.122 115.700 0.048 0.000 2.540 448 S HA 0.542 5.012 4.470 0.001 0.000 0.222 448 S C 0.694 175.305 174.600 0.019 0.000 1.008 448 S CA 0.490 58.729 58.200 0.065 0.000 0.939 448 S CB -0.150 63.135 63.200 0.141 0.000 0.865 448 S HN 2.276 nan 8.310 nan 0.000 0.499 449 G N -0.287 108.438 108.800 -0.126 0.000 2.324 449 G HA2 0.319 4.279 3.960 0.001 0.000 0.293 449 G HA3 0.319 4.279 3.960 0.001 0.000 0.293 449 G C -1.611 172.919 174.900 -0.616 0.000 1.297 449 G CA -0.561 44.314 45.100 -0.375 0.000 0.853 449 G HN 0.285 nan 8.290 nan 0.000 0.535 450 C N 1.746 120.734 119.300 -0.521 0.000 2.303 450 C HA 0.704 5.164 4.460 0.001 0.000 0.341 450 C C -0.318 174.355 174.990 -0.529 0.000 1.244 450 C CA -0.461 58.320 59.018 -0.396 0.000 1.765 450 C CB -1.131 26.489 27.740 -0.200 0.000 2.379 450 C HN 0.578 nan 8.230 nan 0.000 0.530 451 H N 2.646 121.649 119.070 -0.111 0.000 2.589 451 H HA 0.237 4.794 4.556 0.001 0.000 0.351 451 H C -0.143 175.096 175.328 -0.147 0.000 1.074 451 H CA -0.459 55.446 56.048 -0.238 0.000 1.203 451 H CB 0.776 30.419 29.762 -0.199 0.000 1.558 451 H HN 0.756 nan 8.280 nan 0.000 0.522 452 Y N 1.217 121.590 120.300 0.122 0.000 3.721 452 Y HA -0.257 4.293 4.550 0.000 0.000 0.218 452 Y C 1.610 177.489 175.900 -0.034 0.000 1.188 452 Y CA 1.488 59.623 58.100 0.058 0.000 1.607 452 Y CB -1.903 36.599 38.460 0.071 0.000 1.496 452 Y HN 1.135 nan 8.280 nan 0.000 0.626 453 G N -2.757 106.074 108.800 0.051 0.000 2.194 453 G HA2 -0.093 3.867 3.960 0.001 0.000 0.236 453 G HA3 -0.093 3.867 3.960 0.001 0.000 0.236 453 G C -0.219 174.662 174.900 -0.031 0.000 0.987 453 G CA -0.221 44.882 45.100 0.005 0.000 0.635 453 G HN 0.740 nan 8.290 nan 0.000 0.520 454 V N 0.771 120.661 119.914 -0.039 0.000 2.925 454 V HA 0.681 4.801 4.120 0.001 0.000 0.311 454 V C 0.002 176.064 176.094 -0.053 0.000 1.104 454 V CA -1.037 61.233 62.300 -0.049 0.000 0.954 454 V CB 1.975 33.760 31.823 -0.063 0.000 1.022 454 V HN 0.371 nan 8.190 nan 0.000 0.427 455 L N 4.597 125.788 121.223 -0.053 0.000 2.500 455 L HA 0.552 4.892 4.340 0.001 0.000 0.272 455 L C 0.405 177.272 176.870 -0.006 0.000 1.149 455 L CA 1.194 56.000 54.840 -0.056 0.000 0.897 455 L CB 0.225 42.260 42.059 -0.040 0.000 1.178 455 L HN 1.063 nan 8.230 nan 0.000 0.473 456 T N 1.347 115.927 114.554 0.043 0.000 2.843 456 T HA 0.538 4.889 4.350 0.001 0.000 0.302 456 T C 0.107 174.912 174.700 0.175 0.000 1.232 456 T CA -0.590 61.584 62.100 0.123 0.000 1.009 456 T CB 0.641 69.617 68.868 0.181 0.000 1.254 456 T HN 0.803 nan 8.240 nan 0.000 0.504 457 C N 0.484 119.852 119.300 0.113 0.000 2.563 457 C HA 0.829 5.289 4.460 0.001 0.000 0.358 457 C C 2.416 177.457 174.990 0.084 0.000 1.336 457 C CA 0.173 59.245 59.018 0.089 0.000 2.454 457 C CB -0.646 27.117 27.740 0.038 0.000 2.448 457 C HN 1.182 nan 8.230 nan 0.000 0.670 458 G N 0.717 109.538 108.800 0.035 0.000 2.422 458 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 458 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 458 G C 1.683 176.584 174.900 0.003 0.000 1.146 458 G CA 1.421 46.496 45.100 -0.042 0.000 0.769 458 G HN 1.147 nan 8.290 nan 0.000 0.547 459 S N -0.237 115.486 115.700 0.037 0.000 2.368 459 S HA -0.150 4.320 4.470 0.001 0.000 0.224 459 S C 2.324 177.005 174.600 0.134 0.000 1.029 459 S CA 1.443 59.685 58.200 0.070 0.000 0.988 459 S CB -0.878 62.347 63.200 0.042 0.000 0.838 459 S HN 0.326 nan 8.310 nan 0.000 0.462 460 C N 1.995 121.369 119.300 0.123 0.000 2.440 460 C HA 0.109 4.570 4.460 0.001 0.000 0.278 460 C C 2.793 177.970 174.990 0.313 0.000 1.295 460 C CA 0.888 60.029 59.018 0.205 0.000 1.738 460 C CB -1.117 26.701 27.740 0.129 0.000 1.987 460 C HN 0.768 nan 8.230 nan 0.000 0.492 461 K N 0.854 121.376 120.400 0.203 0.000 2.001 461 K HA -0.208 4.112 4.320 0.001 0.000 0.214 461 K C 2.015 178.821 176.600 0.344 0.000 1.050 461 K CA 2.070 58.496 56.287 0.233 0.000 0.934 461 K CB -0.509 31.853 32.500 -0.231 0.000 0.718 461 K HN 0.331 nan 8.250 nan 0.000 0.443 462 V N 0.804 120.844 119.914 0.210 0.000 2.719 462 V HA -0.132 3.988 4.120 0.001 0.000 0.252 462 V C 1.921 178.130 176.094 0.192 0.000 1.065 462 V CA 1.443 63.852 62.300 0.181 0.000 1.086 462 V CB -0.516 31.371 31.823 0.107 0.000 0.700 462 V HN 0.460 nan 8.190 nan 0.000 0.467 463 F N 0.351 120.380 119.950 0.132 0.000 2.134 463 F HA -0.201 4.327 4.527 0.000 0.000 0.299 463 F C 1.905 177.813 175.800 0.180 0.000 1.097 463 F CA 2.452 60.531 58.000 0.131 0.000 1.264 463 F CB -0.507 38.566 39.000 0.122 0.000 1.001 463 F HN 0.301 nan 8.300 nan 0.000 0.479 464 F N 1.384 121.449 119.950 0.193 0.000 2.146 464 F HA -0.104 4.423 4.527 0.000 0.000 0.298 464 F C 2.375 178.113 175.800 -0.102 0.000 1.096 464 F CA 1.966 60.025 58.000 0.098 0.000 1.275 464 F CB -0.673 38.441 39.000 0.191 0.000 1.008 464 F HN -0.078 nan 8.300 nan 0.000 0.480 465 K N 0.828 121.152 120.400 -0.126 0.000 2.032 465 K HA -0.178 4.142 4.320 0.001 0.000 0.209 465 K C 2.222 178.643 176.600 -0.299 0.000 1.048 465 K CA 1.807 57.924 56.287 -0.284 0.000 0.927 465 K CB -0.415 32.075 32.500 -0.017 0.000 0.712 465 K HN 0.229 nan 8.250 nan 0.000 0.441 466 R N -0.398 119.966 120.500 -0.227 0.000 2.081 466 R HA -0.053 4.288 4.340 0.001 0.000 0.235 466 R C 2.337 178.437 176.300 -0.334 0.000 1.131 466 R CA 1.278 57.239 56.100 -0.232 0.000 0.960 466 R CB -0.480 29.716 30.300 -0.174 0.000 0.856 466 R HN 0.310 nan 8.270 nan 0.000 0.436 467 A N 0.822 123.344 122.820 -0.498 0.000 1.902 467 A HA -0.140 4.181 4.320 0.001 0.000 0.217 467 A C 2.357 179.677 177.584 -0.441 0.000 1.181 467 A CA 1.808 53.510 52.037 -0.558 0.000 0.623 467 A CB -0.647 17.882 19.000 -0.784 0.000 0.818 467 A HN 0.255 nan 8.150 nan 0.000 0.443 468 V N -2.444 117.154 119.914 -0.526 0.000 2.302 468 V HA -0.163 3.957 4.120 0.001 0.000 0.243 468 V C 1.949 177.891 176.094 -0.253 0.000 1.036 468 V CA 1.946 64.020 62.300 -0.377 0.000 1.020 468 V CB -1.307 30.172 31.823 -0.574 0.000 0.657 468 V HN 0.548 nan 8.190 nan 0.000 0.453 469 E N 1.183 121.223 120.200 -0.266 0.000 2.108 469 E HA -0.133 4.218 4.350 0.001 0.000 0.203 469 E C 1.565 178.060 176.600 -0.176 0.000 1.022 469 E CA 1.832 58.121 56.400 -0.185 0.000 0.823 469 E CB -0.368 29.235 29.700 -0.161 0.000 0.744 469 E HN 0.783 nan 8.360 nan 0.000 0.456 470 G N -0.644 108.029 108.800 -0.213 0.000 3.019 470 G HA2 0.293 4.253 3.960 0.001 0.000 0.152 470 G HA3 0.293 4.253 3.960 0.001 0.000 0.152 470 G C -0.631 174.078 174.900 -0.318 0.000 1.320 470 G CA -0.419 44.547 45.100 -0.222 0.000 1.013 470 G HN -0.047 nan 8.290 nan 0.000 0.593 471 Q N -0.059 119.523 119.800 -0.364 0.000 2.226 471 Q HA 0.469 4.810 4.340 0.001 0.000 0.256 471 Q C -0.462 175.133 176.000 -0.675 0.000 0.962 471 Q CA -0.515 54.966 55.803 -0.537 0.000 0.887 471 Q CB 1.442 29.945 28.738 -0.391 0.000 1.282 471 Q HN 0.769 nan 8.270 nan 0.000 0.449 472 H N -0.367 118.298 119.070 -0.675 0.000 2.825 472 H HA 0.297 4.853 4.556 0.000 0.000 0.226 472 H C -0.651 174.129 175.328 -0.914 0.000 1.414 472 H CA -0.478 54.851 56.048 -1.198 0.000 1.198 472 H CB 0.122 29.220 29.762 -1.107 0.000 2.013 472 H HN 0.410 nan 8.280 nan 0.000 0.530 473 N N 1.809 120.148 118.700 -0.602 0.000 3.193 473 N HA 0.006 4.747 4.740 0.001 0.000 0.312 473 N C -0.941 174.490 175.510 -0.133 0.000 1.261 473 N CA -0.055 52.834 53.050 -0.267 0.000 1.208 473 N CB -0.524 37.849 38.487 -0.192 0.000 1.471 473 N HN 0.304 nan 8.380 nan 0.000 0.548 474 Y N 0.268 120.605 120.300 0.061 0.000 2.316 474 Y HA 0.461 5.011 4.550 0.001 0.000 0.324 474 Y C 0.228 176.170 175.900 0.071 0.000 1.267 474 Y CA -0.974 57.170 58.100 0.072 0.000 1.311 474 Y CB 0.785 39.315 38.460 0.117 0.000 1.267 474 Y HN 0.107 nan 8.280 nan 0.000 0.516 475 L N 2.032 123.394 121.223 0.231 0.000 2.381 475 L HA 0.460 4.801 4.340 0.001 0.000 0.274 475 L C -0.892 176.046 176.870 0.113 0.000 0.988 475 L CA -0.882 54.042 54.840 0.140 0.000 0.824 475 L CB 1.292 43.408 42.059 0.095 0.000 1.263 475 L HN 0.847 nan 8.230 nan 0.000 0.410 476 C N 3.694 123.052 119.300 0.096 0.000 2.593 476 C HA 0.611 5.071 4.460 0.001 0.000 0.409 476 C C 1.613 176.631 174.990 0.048 0.000 1.304 476 C CA 0.090 59.148 59.018 0.066 0.000 2.007 476 C CB 0.273 28.050 27.740 0.061 0.000 2.614 476 C HN 0.967 nan 8.230 nan 0.000 0.585 477 A N 4.146 126.986 122.820 0.034 0.000 2.308 477 A HA 0.453 4.773 4.320 0.001 0.000 0.217 477 A C 1.099 178.695 177.584 0.020 0.000 1.216 477 A CA 0.786 52.839 52.037 0.026 0.000 0.864 477 A CB -0.301 18.711 19.000 0.020 0.000 0.902 477 A HN 1.108 nan 8.150 nan 0.000 0.499 478 G N -0.731 108.081 108.800 0.021 0.000 3.310 478 G HA2 0.431 4.392 3.960 0.001 0.000 0.176 478 G HA3 0.431 4.392 3.960 0.001 0.000 0.176 478 G C 0.219 175.131 174.900 0.019 0.000 1.307 478 G CA -0.553 44.557 45.100 0.016 0.000 0.935 478 G HN 0.148 nan 8.290 nan 0.000 0.628 479 R N 0.748 121.258 120.500 0.017 0.000 2.816 479 R HA 0.227 4.567 4.340 0.001 0.000 0.382 479 R C -0.111 176.201 176.300 0.021 0.000 1.140 479 R CA -0.360 55.751 56.100 0.018 0.000 1.050 479 R CB -0.151 30.157 30.300 0.013 0.000 1.396 479 R HN 0.512 nan 8.270 nan 0.000 0.583 480 N N 2.252 120.969 118.700 0.028 0.000 2.696 480 N HA -0.187 4.553 4.740 0.001 0.000 0.249 480 N C -0.593 174.931 175.510 0.023 0.000 1.090 480 N CA 1.814 54.884 53.050 0.033 0.000 0.716 480 N CB -0.526 37.985 38.487 0.040 0.000 1.020 480 N HN 0.579 nan 8.380 nan 0.000 0.548 481 D N -1.756 118.653 120.400 0.015 0.000 2.914 481 D HA 0.099 4.739 4.640 0.001 0.000 0.349 481 D C -0.014 176.286 176.300 0.001 0.000 1.540 481 D CA -0.387 53.617 54.000 0.007 0.000 0.778 481 D CB -0.952 39.852 40.800 0.006 0.000 1.213 481 D HN 0.044 nan 8.370 nan 0.000 0.451 482 C N 1.141 120.441 119.300 -0.000 0.000 2.611 482 C HA 0.186 4.647 4.460 0.001 0.000 0.416 482 C C 1.264 176.244 174.990 -0.017 0.000 1.366 482 C CA -0.491 58.521 59.018 -0.009 0.000 1.761 482 C CB -0.671 27.061 27.740 -0.014 0.000 2.619 482 C HN 0.369 nan 8.230 nan 0.000 0.606 483 I N 4.904 125.463 120.570 -0.019 0.000 2.587 483 I HA 0.073 4.244 4.170 0.001 0.000 0.284 483 I C 0.201 176.296 176.117 -0.037 0.000 1.134 483 I CA 0.656 61.942 61.300 -0.024 0.000 1.410 483 I CB 0.140 38.128 38.000 -0.020 0.000 1.392 483 I HN 0.398 nan 8.210 nan 0.000 0.545 484 I N 6.842 127.386 120.570 -0.043 0.000 2.347 484 I HA 0.247 4.417 4.170 0.001 0.000 0.283 484 I C -0.154 175.930 176.117 -0.054 0.000 1.058 484 I CA -0.336 60.926 61.300 -0.063 0.000 1.202 484 I CB 0.100 38.054 38.000 -0.076 0.000 1.386 484 I HN 0.573 nan 8.210 nan 0.000 0.475 485 D N 4.758 125.128 120.400 -0.051 0.000 2.727 485 D HA 0.256 4.896 4.640 0.001 0.000 0.264 485 D C 0.844 177.117 176.300 -0.045 0.000 1.101 485 D CA -0.734 53.242 54.000 -0.040 0.000 1.122 485 D CB 1.144 41.927 40.800 -0.028 0.000 1.390 485 D HN 0.174 nan 8.370 nan 0.000 0.606 486 K N -0.701 119.679 120.400 -0.033 0.000 2.097 486 K HA -0.090 4.231 4.320 0.001 0.000 0.206 486 K C 1.786 178.365 176.600 -0.035 0.000 1.049 486 K CA 1.830 58.097 56.287 -0.032 0.000 0.933 486 K CB -0.381 32.106 32.500 -0.022 0.000 0.717 486 K HN 0.559 nan 8.250 nan 0.000 0.442 487 I N -0.821 119.730 120.570 -0.032 0.000 2.296 487 I HA -0.047 4.124 4.170 0.001 0.000 0.242 487 I C 2.085 178.178 176.117 -0.040 0.000 1.087 487 I CA 0.734 62.016 61.300 -0.030 0.000 1.393 487 I CB -0.304 37.682 38.000 -0.022 0.000 1.093 487 I HN -0.102 nan 8.210 nan 0.000 0.421 488 R N 1.454 121.928 120.500 -0.043 0.000 2.307 488 R HA 0.041 4.381 4.340 0.001 0.000 0.199 488 R C 2.246 178.500 176.300 -0.077 0.000 1.000 488 R CA 0.373 56.443 56.100 -0.050 0.000 1.023 488 R CB -0.318 29.958 30.300 -0.041 0.000 0.908 488 R HN 0.512 nan 8.270 nan 0.000 0.473 489 R N 0.992 121.435 120.500 -0.095 0.000 2.193 489 R HA -0.108 4.233 4.340 0.001 0.000 0.229 489 R C 1.138 177.326 176.300 -0.186 0.000 1.110 489 R CA 1.230 57.238 56.100 -0.154 0.000 0.988 489 R CB -0.194 30.006 30.300 -0.166 0.000 0.871 489 R HN 0.103 nan 8.270 nan 0.000 0.458 490 K N 0.666 120.992 120.400 -0.123 0.000 2.366 490 K HA 0.025 4.345 4.320 0.001 0.000 0.198 490 K C 1.440 177.986 176.600 -0.090 0.000 1.044 490 K CA 1.037 57.262 56.287 -0.104 0.000 0.973 490 K CB -0.090 32.377 32.500 -0.056 0.000 0.767 490 K HN 0.412 nan 8.250 nan 0.000 0.475 491 N N 0.134 118.786 118.700 -0.081 0.000 2.080 491 N HA -0.121 4.619 4.740 0.001 0.000 0.189 491 N C 0.406 175.876 175.510 -0.066 0.000 1.036 491 N CA 0.708 53.724 53.050 -0.057 0.000 0.846 491 N CB 0.116 38.576 38.487 -0.044 0.000 1.015 491 N HN 0.047 nan 8.380 nan 0.000 0.423 492 C N 1.950 121.195 119.300 -0.092 0.000 2.521 492 C HA 0.379 4.839 4.460 0.001 0.000 0.291 492 C C -1.693 173.211 174.990 -0.143 0.000 1.074 492 C CA -1.989 56.980 59.018 -0.082 0.000 1.495 492 C CB 0.417 28.133 27.740 -0.040 0.000 1.862 492 C HN 0.263 nan 8.230 nan 0.000 0.418 493 P HA -0.076 nan 4.420 nan 0.000 0.218 493 P C 1.557 178.762 177.300 -0.158 0.000 1.149 493 P CA 1.934 64.821 63.100 -0.355 0.000 0.817 493 P CB 0.129 31.268 31.700 -0.936 0.000 0.785 494 A N -0.413 122.397 122.820 -0.016 0.000 1.865 494 A HA -0.249 4.071 4.320 0.001 0.000 0.217 494 A C 2.463 180.171 177.584 0.206 0.000 1.191 494 A CA 2.114 54.306 52.037 0.258 0.000 0.623 494 A CB -1.745 17.392 19.000 0.230 0.000 0.826 494 A HN 0.238 nan 8.150 nan 0.000 0.444 495 C N -1.509 117.845 119.300 0.090 0.000 2.435 495 C HA 0.023 4.484 4.460 0.001 0.000 0.279 495 C C 2.772 177.787 174.990 0.042 0.000 1.321 495 C CA 0.933 59.986 59.018 0.058 0.000 1.752 495 C CB -1.346 26.402 27.740 0.014 0.000 1.959 495 C HN 0.684 nan 8.230 nan 0.000 0.500 496 R N -0.395 120.101 120.500 -0.006 0.000 2.081 496 R HA -0.172 4.169 4.340 0.001 0.000 0.235 496 R C 2.255 178.663 176.300 0.180 0.000 1.131 496 R CA 1.719 57.770 56.100 -0.081 0.000 0.960 496 R CB -0.526 29.476 30.300 -0.497 0.000 0.856 496 R HN 0.610 nan 8.270 nan 0.000 0.436 497 Y N 1.284 121.769 120.300 0.308 0.000 2.242 497 Y HA -0.171 4.380 4.550 0.000 0.000 0.291 497 Y C 2.419 178.451 175.900 0.220 0.000 1.137 497 Y CA 1.811 60.167 58.100 0.427 0.000 1.181 497 Y CB -0.258 38.453 38.460 0.419 0.000 0.989 497 Y HN 0.004 nan 8.280 nan 0.000 0.527 498 R N 0.598 121.148 120.500 0.083 0.000 2.073 498 R HA -0.170 4.170 4.340 0.001 0.000 0.234 498 R C 2.178 178.440 176.300 -0.064 0.000 1.134 498 R CA 1.942 58.019 56.100 -0.038 0.000 0.952 498 R CB -0.183 30.140 30.300 0.038 0.000 0.850 498 R HN 0.267 nan 8.270 nan 0.000 0.433 499 K N -0.187 120.202 120.400 -0.018 0.000 2.097 499 K HA -0.117 4.203 4.320 0.001 0.000 0.205 499 K C 2.218 178.788 176.600 -0.051 0.000 1.050 499 K CA 1.414 57.683 56.287 -0.031 0.000 0.938 499 K CB -0.123 32.364 32.500 -0.021 0.000 0.718 499 K HN 0.300 nan 8.250 nan 0.000 0.442 500 C N 1.073 120.356 119.300 -0.028 0.000 2.413 500 C HA -0.104 4.356 4.460 0.001 0.000 0.276 500 C C 2.579 177.455 174.990 -0.191 0.000 1.236 500 C CA 0.644 59.617 59.018 -0.075 0.000 1.735 500 C CB -0.838 26.985 27.740 0.139 0.000 2.031 500 C HN 0.419 nan 8.230 nan 0.000 0.474 501 L N 0.249 121.339 121.223 -0.221 0.000 2.056 501 L HA -0.181 4.159 4.340 0.001 0.000 0.207 501 L C 2.737 179.533 176.870 -0.123 0.000 1.078 501 L CA 1.629 56.351 54.840 -0.196 0.000 0.749 501 L CB -0.834 41.065 42.059 -0.267 0.000 0.901 501 L HN 0.325 nan 8.230 nan 0.000 0.433 502 Q N 0.535 120.273 119.800 -0.102 0.000 2.135 502 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 502 Q C 2.046 178.008 176.000 -0.063 0.000 0.981 502 Q CA 1.984 57.748 55.803 -0.065 0.000 0.856 502 Q CB -0.197 28.512 28.738 -0.049 0.000 0.902 502 Q HN 0.437 nan 8.270 nan 0.000 0.425 503 A N -1.052 121.722 122.820 -0.078 0.000 2.168 503 A HA 0.309 4.629 4.320 0.001 0.000 0.215 503 A C 1.566 179.100 177.584 -0.083 0.000 1.152 503 A CA 0.994 52.987 52.037 -0.073 0.000 0.716 503 A CB -0.600 18.355 19.000 -0.075 0.000 0.794 503 A HN 0.773 nan 8.150 nan 0.000 0.465 504 G N -1.875 106.864 108.800 -0.101 0.000 2.144 504 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 504 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 504 G C 0.168 174.992 174.900 -0.127 0.000 0.988 504 G CA 0.038 45.086 45.100 -0.086 0.000 0.659 504 G HN 0.363 nan 8.290 nan 0.000 0.522 505 M N 1.456 120.897 119.600 -0.266 0.000 2.248 505 M HA 0.243 4.724 4.480 0.001 0.000 0.343 505 M C 0.554 176.680 176.300 -0.290 0.000 1.243 505 M CA 0.756 55.763 55.300 -0.487 0.000 1.025 505 M CB 0.129 32.007 32.600 -1.202 0.000 1.759 505 M HN 0.602 nan 8.290 nan 0.000 0.452 506 N N 2.671 121.349 118.700 -0.036 0.000 2.446 506 N HA 0.166 4.907 4.740 0.001 0.000 0.272 506 N C -0.494 175.196 175.510 0.301 0.000 1.127 506 N CA -0.693 52.492 53.050 0.225 0.000 0.896 506 N CB 1.272 39.840 38.487 0.134 0.000 1.658 506 N HN 0.429 nan 8.380 nan 0.000 0.483 507 L N 0.758 122.140 121.223 0.266 0.000 2.046 507 L HA -0.022 4.319 4.340 0.001 0.000 0.208 507 L C 1.425 178.445 176.870 0.250 0.000 1.077 507 L CA 1.860 56.811 54.840 0.186 0.000 0.747 507 L CB -0.488 41.599 42.059 0.047 0.000 0.896 507 L HN 0.629 nan 8.230 nan 0.000 0.432 508 E N -0.733 119.570 120.200 0.171 0.000 2.335 508 E HA 0.199 4.549 4.350 0.001 0.000 0.191 508 E C 1.816 178.490 176.600 0.124 0.000 1.077 508 E CA 0.529 57.010 56.400 0.135 0.000 1.010 508 E CB -0.045 29.709 29.700 0.090 0.000 1.141 508 E HN 0.357 nan 8.360 nan 0.000 0.452 509 A N 0.906 123.822 122.820 0.159 0.000 1.927 509 A HA -0.267 4.053 4.320 0.001 0.000 0.220 509 A C 2.220 179.849 177.584 0.075 0.000 1.185 509 A CA 1.699 53.803 52.037 0.111 0.000 0.639 509 A CB -0.156 18.919 19.000 0.124 0.000 0.820 509 A HN 0.108 nan 8.150 nan 0.000 0.451 510 R N -0.586 119.962 120.500 0.080 0.000 2.115 510 R HA 0.055 4.395 4.340 0.001 0.000 0.226 510 R C 2.173 178.499 176.300 0.045 0.000 1.100 510 R CA 1.472 57.602 56.100 0.050 0.000 0.980 510 R CB -0.236 30.092 30.300 0.046 0.000 0.875 510 R HN 0.622 nan 8.270 nan 0.000 0.445 511 K N -0.870 119.562 120.400 0.055 0.000 1.967 511 K HA -0.076 4.244 4.320 0.001 0.000 0.212 511 K C 1.779 178.401 176.600 0.037 0.000 1.044 511 K CA 1.980 58.294 56.287 0.044 0.000 0.942 511 K CB -0.219 32.310 32.500 0.049 0.000 0.726 511 K HN 0.111 nan 8.250 nan 0.000 0.440 512 T N 1.634 116.213 114.554 0.042 0.000 2.684 512 T HA -0.272 4.078 4.350 0.001 0.000 0.267 512 T C 1.763 176.479 174.700 0.027 0.000 1.032 512 T CA 2.067 64.188 62.100 0.035 0.000 1.155 512 T CB -0.223 68.669 68.868 0.041 0.000 0.857 512 T HN 0.336 nan 8.240 nan 0.000 0.457 513 K N 1.633 122.049 120.400 0.027 0.000 2.025 513 K HA -0.038 4.282 4.320 0.001 0.000 0.207 513 K C 1.458 178.067 176.600 0.015 0.000 1.049 513 K CA 1.352 57.650 56.287 0.018 0.000 0.933 513 K CB -0.299 32.211 32.500 0.016 0.000 0.714 513 K HN 0.405 nan 8.250 nan 0.000 0.438 514 K N 0.000 120.410 120.400 0.017 0.000 2.780 514 K HA 0.000 4.320 4.320 0.001 0.000 0.191 514 K CA 0.000 56.295 56.287 0.014 0.000 0.838 514 K CB 0.000 32.510 32.500 0.016 0.000 1.064 514 K HN 0.000 nan 8.250 nan 0.000 0.543