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 3g9j_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 0.000 174.621 174.600 0.035 0.000 0.000 437 S CA 0.000 58.221 58.200 0.036 0.000 0.000 437 S CB 0.000 63.225 63.200 0.041 0.000 0.000 438 H N -0.162 118.905 119.070 -0.005 0.000 2.348 438 H HA 0.332 4.889 4.556 0.001 0.000 0.233 438 H C 0.501 175.831 175.328 0.002 0.000 0.889 438 H CA 1.063 57.109 56.048 -0.002 0.000 1.034 438 H CB 0.503 30.264 29.762 -0.002 0.000 1.393 438 H HN 0.761 nan 8.280 nan 0.000 0.422 439 M N 0.425 120.107 119.600 0.137 0.000 2.537 439 M HA 0.324 4.805 4.480 0.002 0.000 0.324 439 M C -0.194 176.136 176.300 0.050 0.000 1.187 439 M CA -0.613 54.739 55.300 0.088 0.000 0.993 439 M CB 2.405 35.050 32.600 0.076 0.000 1.666 439 M HN 0.075 nan 8.290 nan 0.000 0.461 440 C N 3.436 122.763 119.300 0.044 0.000 2.611 440 C HA 0.100 4.561 4.460 0.002 0.000 0.416 440 C C 1.494 176.500 174.990 0.026 0.000 1.366 440 C CA -0.225 58.817 59.018 0.039 0.000 1.761 440 C CB -0.496 27.269 27.740 0.042 0.000 2.619 440 C HN 0.938 nan 8.230 nan 0.000 0.606 441 L N 5.794 127.029 121.223 0.021 0.000 2.492 441 L HA 0.052 4.393 4.340 0.002 0.000 0.223 441 L C 1.943 178.814 176.870 0.002 0.000 1.132 441 L CA 1.166 56.011 54.840 0.008 0.000 0.850 441 L CB -0.404 41.655 42.059 0.001 0.000 0.966 441 L HN 0.762 nan 8.230 nan 0.000 0.454 442 V N -1.593 118.325 119.914 0.007 0.000 2.581 442 V HA -0.117 4.004 4.120 0.002 0.000 0.240 442 V C 1.843 177.928 176.094 -0.014 0.000 1.054 442 V CA 1.345 63.644 62.300 -0.002 0.000 1.076 442 V CB 0.426 32.257 31.823 0.013 0.000 0.748 442 V HN 0.661 nan 8.190 nan 0.000 0.474 443 C N -1.770 117.524 119.300 -0.011 0.000 3.491 443 C HA 0.453 4.914 4.460 0.002 0.000 0.298 443 C C 1.548 176.532 174.990 -0.009 0.000 1.424 443 C CA -0.026 58.978 59.018 -0.023 0.000 1.772 443 C CB 0.069 27.786 27.740 -0.037 0.000 2.447 443 C HN 0.506 nan 8.230 nan 0.000 0.670 444 S N 0.979 116.681 115.700 0.004 0.000 3.146 444 S HA -0.218 4.253 4.470 0.002 0.000 0.285 444 S C -0.017 174.593 174.600 0.016 0.000 1.293 444 S CA 1.560 59.767 58.200 0.011 0.000 1.137 444 S CB -1.835 61.367 63.200 0.003 0.000 1.357 444 S HN 0.942 nan 8.310 nan 0.000 0.678 445 D N 1.563 121.973 120.400 0.016 0.000 2.369 445 D HA 0.301 4.942 4.640 0.002 0.000 0.241 445 D C 0.349 176.674 176.300 0.041 0.000 1.271 445 D CA -0.022 53.992 54.000 0.023 0.000 0.942 445 D CB 0.427 41.238 40.800 0.017 0.000 1.129 445 D HN 0.442 nan 8.370 nan 0.000 0.476 446 E N -0.252 119.979 120.200 0.051 0.000 2.344 446 E HA 0.403 4.754 4.350 0.002 0.000 0.270 446 E C -0.944 175.687 176.600 0.051 0.000 1.021 446 E CA -0.685 55.756 56.400 0.069 0.000 0.887 446 E CB 0.654 30.404 29.700 0.084 0.000 0.997 446 E HN 0.410 nan 8.360 nan 0.000 0.429 447 A N 3.302 126.148 122.820 0.043 0.000 2.351 447 A HA 0.244 4.565 4.320 0.002 0.000 0.257 447 A C 0.689 178.298 177.584 0.042 0.000 1.087 447 A CA 0.170 52.236 52.037 0.048 0.000 0.798 447 A CB 0.654 19.672 19.000 0.031 0.000 1.033 447 A HN 0.793 nan 8.150 nan 0.000 0.488 448 S N 0.263 116.029 115.700 0.109 0.000 2.578 448 S HA 0.535 5.006 4.470 0.002 0.000 0.231 448 S C 0.634 175.287 174.600 0.089 0.000 0.994 448 S CA 0.585 58.858 58.200 0.123 0.000 0.956 448 S CB -0.578 62.729 63.200 0.178 0.000 0.870 448 S HN 2.521 nan 8.310 nan 0.000 0.494 449 G N -0.047 108.717 108.800 -0.060 0.000 2.369 449 G HA2 0.152 4.113 3.960 0.002 0.000 0.295 449 G HA3 0.152 4.113 3.960 0.002 0.000 0.295 449 G C -1.057 173.520 174.900 -0.538 0.000 1.298 449 G CA -0.433 44.480 45.100 -0.311 0.000 0.940 449 G HN 0.700 nan 8.290 nan 0.000 0.536 450 C N 1.879 120.883 119.300 -0.493 0.000 2.349 450 C HA 0.730 5.191 4.460 0.002 0.000 0.348 450 C C -0.141 174.572 174.990 -0.462 0.000 1.223 450 C CA -0.647 58.160 59.018 -0.351 0.000 1.746 450 C CB -1.835 25.793 27.740 -0.188 0.000 2.360 450 C HN 0.651 nan 8.230 nan 0.000 0.533 451 H N 4.749 123.778 119.070 -0.067 0.000 2.489 451 H HA 0.255 4.813 4.556 0.003 0.000 0.343 451 H C -0.088 175.203 175.328 -0.062 0.000 1.086 451 H CA -0.230 55.727 56.048 -0.152 0.000 1.198 451 H CB 0.746 30.451 29.762 -0.095 0.000 1.490 451 H HN 0.797 nan 8.280 nan 0.000 0.504 452 Y N 1.178 121.572 120.300 0.158 0.000 3.152 452 Y HA -0.268 4.283 4.550 0.001 0.000 0.212 452 Y C 1.629 177.545 175.900 0.026 0.000 1.198 452 Y CA 1.399 59.562 58.100 0.106 0.000 1.220 452 Y CB -1.879 36.673 38.460 0.154 0.000 1.326 452 Y HN 1.147 nan 8.280 nan 0.000 0.562 453 G N -2.613 106.237 108.800 0.082 0.000 2.176 453 G HA2 -0.161 3.800 3.960 0.002 0.000 0.253 453 G HA3 -0.161 3.800 3.960 0.002 0.000 0.253 453 G C -0.181 174.721 174.900 0.004 0.000 0.979 453 G CA -0.112 45.009 45.100 0.035 0.000 0.641 453 G HN 0.729 nan 8.290 nan 0.000 0.530 454 V N 0.770 120.688 119.914 0.007 0.000 2.841 454 V HA 0.661 4.782 4.120 0.002 0.000 0.310 454 V C 0.178 176.266 176.094 -0.009 0.000 1.090 454 V CA -0.952 61.343 62.300 -0.008 0.000 0.930 454 V CB 1.934 33.746 31.823 -0.017 0.000 1.014 454 V HN 0.482 nan 8.190 nan 0.000 0.425 455 L N 5.008 126.219 121.223 -0.020 0.000 2.562 455 L HA 0.520 4.861 4.340 0.002 0.000 0.271 455 L C 0.384 177.275 176.870 0.034 0.000 1.167 455 L CA 1.347 56.175 54.840 -0.019 0.000 0.917 455 L CB 0.103 42.149 42.059 -0.022 0.000 1.187 455 L HN 1.065 nan 8.230 nan 0.000 0.482 456 T N 1.819 116.432 114.554 0.098 0.000 2.792 456 T HA 0.546 4.897 4.350 0.002 0.000 0.303 456 T C 0.132 174.956 174.700 0.206 0.000 1.310 456 T CA -0.453 61.736 62.100 0.148 0.000 1.007 456 T CB 0.486 69.459 68.868 0.175 0.000 1.335 456 T HN 0.867 nan 8.240 nan 0.000 0.504 457 C N 0.390 119.767 119.300 0.130 0.000 2.470 457 C HA 0.869 5.331 4.460 0.002 0.000 0.350 457 C C 2.397 177.416 174.990 0.049 0.000 1.341 457 C CA 0.241 59.317 59.018 0.097 0.000 2.440 457 C CB -0.470 27.304 27.740 0.057 0.000 2.295 457 C HN 1.192 nan 8.230 nan 0.000 0.645 458 G N 0.717 109.519 108.800 0.003 0.000 2.402 458 G HA2 -0.121 3.840 3.960 0.002 0.000 0.216 458 G HA3 -0.121 3.840 3.960 0.002 0.000 0.216 458 G C 1.630 176.529 174.900 -0.003 0.000 1.162 458 G CA 1.344 46.404 45.100 -0.066 0.000 0.777 458 G HN 1.097 nan 8.290 nan 0.000 0.539 459 S N -0.016 115.705 115.700 0.035 0.000 2.368 459 S HA -0.163 4.308 4.470 0.002 0.000 0.224 459 S C 2.335 177.017 174.600 0.136 0.000 1.029 459 S CA 1.335 59.577 58.200 0.070 0.000 0.988 459 S CB -0.942 62.284 63.200 0.042 0.000 0.838 459 S HN 0.339 nan 8.310 nan 0.000 0.462 460 C N 2.281 121.653 119.300 0.120 0.000 2.429 460 C HA 0.026 4.487 4.460 0.002 0.000 0.277 460 C C 2.842 178.018 174.990 0.311 0.000 1.262 460 C CA 1.036 60.174 59.018 0.199 0.000 1.733 460 C CB -1.105 26.711 27.740 0.127 0.000 2.010 460 C HN 0.766 nan 8.230 nan 0.000 0.483 461 K N 0.729 121.258 120.400 0.214 0.000 2.015 461 K HA -0.231 4.090 4.320 0.002 0.000 0.216 461 K C 2.016 178.841 176.600 0.374 0.000 1.052 461 K CA 2.283 58.746 56.287 0.293 0.000 0.937 461 K CB -0.589 31.870 32.500 -0.069 0.000 0.719 461 K HN 0.338 nan 8.250 nan 0.000 0.446 462 V N 0.778 120.832 119.914 0.232 0.000 2.548 462 V HA -0.145 3.976 4.120 0.002 0.000 0.249 462 V C 1.992 178.193 176.094 0.179 0.000 1.055 462 V CA 1.627 64.041 62.300 0.189 0.000 1.065 462 V CB -0.555 31.338 31.823 0.115 0.000 0.681 462 V HN 0.480 nan 8.190 nan 0.000 0.462 463 F N 0.507 120.526 119.950 0.115 0.000 2.120 463 F HA -0.250 4.278 4.527 0.000 0.000 0.300 463 F C 1.906 177.796 175.800 0.151 0.000 1.095 463 F CA 2.572 60.636 58.000 0.107 0.000 1.249 463 F CB -0.540 38.521 39.000 0.102 0.000 0.995 463 F HN 0.315 nan 8.300 nan 0.000 0.480 464 F N 1.378 121.430 119.950 0.170 0.000 2.146 464 F HA -0.086 4.442 4.527 0.001 0.000 0.298 464 F C 2.350 178.072 175.800 -0.131 0.000 1.096 464 F CA 1.932 59.981 58.000 0.083 0.000 1.275 464 F CB -0.648 38.465 39.000 0.188 0.000 1.008 464 F HN -0.024 nan 8.300 nan 0.000 0.480 465 K N 0.688 120.949 120.400 -0.232 0.000 2.025 465 K HA -0.138 4.183 4.320 0.002 0.000 0.207 465 K C 2.187 178.593 176.600 -0.322 0.000 1.049 465 K CA 1.633 57.701 56.287 -0.365 0.000 0.933 465 K CB -0.368 32.066 32.500 -0.110 0.000 0.714 465 K HN 0.191 nan 8.250 nan 0.000 0.438 466 R N -0.085 120.275 120.500 -0.233 0.000 2.096 466 R HA -0.050 4.291 4.340 0.002 0.000 0.235 466 R C 2.351 178.484 176.300 -0.279 0.000 1.127 466 R CA 1.337 57.318 56.100 -0.198 0.000 0.968 466 R CB -0.510 29.712 30.300 -0.130 0.000 0.861 466 R HN 0.342 nan 8.270 nan 0.000 0.440 467 A N 0.440 122.940 122.820 -0.534 0.000 1.858 467 A HA -0.125 4.196 4.320 0.002 0.000 0.216 467 A C 2.327 179.540 177.584 -0.619 0.000 1.190 467 A CA 1.546 53.188 52.037 -0.658 0.000 0.617 467 A CB -0.637 17.731 19.000 -1.054 0.000 0.827 467 A HN 0.121 nan 8.150 nan 0.000 0.443 468 V N 0.374 119.910 119.914 -0.631 0.000 2.343 468 V HA -0.192 3.929 4.120 0.002 0.000 0.247 468 V C 2.460 178.351 176.094 -0.339 0.000 1.051 468 V CA 2.046 64.072 62.300 -0.457 0.000 1.036 468 V CB -0.758 30.754 31.823 -0.517 0.000 0.654 468 V HN 0.519 nan 8.190 nan 0.000 0.451 469 E N 0.530 120.539 120.200 -0.319 0.000 2.208 469 E HA -0.085 4.266 4.350 0.002 0.000 0.193 469 E C 2.231 178.670 176.600 -0.268 0.000 0.988 469 E CA 1.267 57.524 56.400 -0.238 0.000 0.828 469 E CB -0.288 29.301 29.700 -0.184 0.000 0.763 469 E HN 0.637 nan 8.360 nan 0.000 0.478 470 G N 0.524 109.109 108.800 -0.358 0.000 2.744 470 G HA2 -0.127 3.834 3.960 0.002 0.000 0.211 470 G HA3 -0.127 3.834 3.960 0.002 0.000 0.211 470 G C 0.198 174.691 174.900 -0.678 0.000 1.146 470 G CA -0.159 44.593 45.100 -0.580 0.000 0.787 470 G HN 0.201 nan 8.290 nan 0.000 0.534 471 Q N -0.321 119.176 119.800 -0.505 0.000 2.437 471 Q HA -0.242 4.099 4.340 0.002 0.000 0.354 471 Q C 0.431 176.147 176.000 -0.473 0.000 1.402 471 Q CA 0.523 56.084 55.803 -0.404 0.000 1.020 471 Q CB -1.913 26.663 28.738 -0.270 0.000 1.220 471 Q HN 0.734 nan 8.270 nan 0.000 0.368 472 H N 0.387 119.117 119.070 -0.567 0.000 2.529 472 H HA 0.072 4.629 4.556 0.002 0.000 0.277 472 H C 0.288 175.338 175.328 -0.463 0.000 0.999 472 H CA 0.647 56.336 56.048 -0.599 0.000 1.256 472 H CB 0.238 29.342 29.762 -1.095 0.000 1.402 472 H HN 0.569 nan 8.280 nan 0.000 0.566 473 N N 0.609 119.123 118.700 -0.310 0.000 2.642 473 N HA -0.226 4.515 4.740 0.002 0.000 0.269 473 N C -1.354 174.142 175.510 -0.022 0.000 1.073 473 N CA -0.281 52.695 53.050 -0.123 0.000 0.748 473 N CB -0.766 37.685 38.487 -0.060 0.000 0.894 473 N HN 0.292 nan 8.380 nan 0.000 0.548 474 Y N 0.412 120.750 120.300 0.063 0.000 2.397 474 Y HA 0.369 4.920 4.550 0.002 0.000 0.335 474 Y C 0.564 176.509 175.900 0.075 0.000 1.213 474 Y CA -0.386 57.753 58.100 0.066 0.000 1.391 474 Y CB 0.578 39.090 38.460 0.086 0.000 1.293 474 Y HN 0.280 nan 8.280 nan 0.000 0.557 475 L N 3.495 124.861 121.223 0.238 0.000 2.376 475 L HA 0.464 4.805 4.340 0.002 0.000 0.275 475 L C -0.651 176.282 176.870 0.106 0.000 0.987 475 L CA -0.836 54.090 54.840 0.144 0.000 0.828 475 L CB 1.108 43.227 42.059 0.100 0.000 1.249 475 L HN 0.847 nan 8.230 nan 0.000 0.409 476 C N 3.829 123.183 119.300 0.090 0.000 2.679 476 C HA 0.516 4.977 4.460 0.002 0.000 0.417 476 C C 1.672 176.686 174.990 0.040 0.000 1.302 476 C CA 0.255 59.306 59.018 0.056 0.000 1.973 476 C CB 0.129 27.901 27.740 0.053 0.000 2.715 476 C HN 0.992 nan 8.230 nan 0.000 0.628 477 A N 3.788 126.623 122.820 0.024 0.000 2.348 477 A HA 0.452 4.773 4.320 0.002 0.000 0.224 477 A C 1.185 178.778 177.584 0.014 0.000 1.227 477 A CA 0.792 52.840 52.037 0.019 0.000 0.885 477 A CB -0.277 18.730 19.000 0.011 0.000 0.933 477 A HN 1.145 nan 8.150 nan 0.000 0.506 478 G N -0.256 108.552 108.800 0.014 0.000 2.930 478 G HA2 0.383 4.344 3.960 0.002 0.000 0.209 478 G HA3 0.383 4.344 3.960 0.002 0.000 0.209 478 G C 0.537 175.446 174.900 0.015 0.000 2.018 478 G CA -0.302 44.805 45.100 0.011 0.000 0.751 478 G HN 0.235 nan 8.290 nan 0.000 0.770 479 R N -0.041 120.468 120.500 0.015 0.000 2.615 479 R HA 0.252 4.593 4.340 0.002 0.000 0.448 479 R C -0.114 176.198 176.300 0.019 0.000 1.009 479 R CA -0.441 55.669 56.100 0.016 0.000 1.111 479 R CB 0.392 30.699 30.300 0.011 0.000 1.461 479 R HN 0.314 nan 8.270 nan 0.000 0.587 480 N N 2.440 121.155 118.700 0.025 0.000 2.721 480 N HA -0.178 4.563 4.740 0.002 0.000 0.249 480 N C -0.794 174.729 175.510 0.022 0.000 1.072 480 N CA 1.940 55.008 53.050 0.031 0.000 0.710 480 N CB -0.733 37.775 38.487 0.035 0.000 0.993 480 N HN 0.595 nan 8.380 nan 0.000 0.547 481 D N -2.563 117.846 120.400 0.015 0.000 2.914 481 D HA 0.127 4.768 4.640 0.002 0.000 0.349 481 D C -0.098 176.203 176.300 0.002 0.000 1.540 481 D CA -0.409 53.596 54.000 0.008 0.000 0.778 481 D CB -0.998 39.806 40.800 0.006 0.000 1.213 481 D HN 0.093 nan 8.370 nan 0.000 0.451 482 C N 1.028 120.328 119.300 0.000 0.000 2.657 482 C HA 0.262 4.723 4.460 0.002 0.000 0.420 482 C C 1.202 176.183 174.990 -0.015 0.000 1.323 482 C CA -0.575 58.437 59.018 -0.010 0.000 1.894 482 C CB -0.423 27.307 27.740 -0.016 0.000 2.681 482 C HN 0.369 nan 8.230 nan 0.000 0.613 483 I N 4.738 125.297 120.570 -0.018 0.000 2.505 483 I HA 0.108 4.279 4.170 0.002 0.000 0.287 483 I C 0.085 176.182 176.117 -0.033 0.000 1.104 483 I CA 0.589 61.876 61.300 -0.021 0.000 1.387 483 I CB 0.095 38.084 38.000 -0.019 0.000 1.404 483 I HN 0.386 nan 8.210 nan 0.000 0.528 484 I N 6.880 127.428 120.570 -0.036 0.000 2.347 484 I HA 0.259 4.430 4.170 0.002 0.000 0.283 484 I C -0.163 175.927 176.117 -0.046 0.000 1.058 484 I CA -0.260 61.007 61.300 -0.054 0.000 1.202 484 I CB 0.116 38.078 38.000 -0.064 0.000 1.386 484 I HN 0.590 nan 8.210 nan 0.000 0.475 485 D N 5.042 125.415 120.400 -0.045 0.000 2.801 485 D HA 0.263 4.904 4.640 0.002 0.000 0.277 485 D C 0.883 177.160 176.300 -0.037 0.000 1.125 485 D CA -0.576 53.404 54.000 -0.033 0.000 1.102 485 D CB 0.943 41.729 40.800 -0.024 0.000 1.400 485 D HN -0.010 nan 8.370 nan 0.000 0.601 486 K N -0.190 120.195 120.400 -0.025 0.000 2.026 486 K HA -0.019 4.302 4.320 0.002 0.000 0.208 486 K C 1.771 178.354 176.600 -0.029 0.000 1.048 486 K CA 1.857 58.130 56.287 -0.023 0.000 0.929 486 K CB -0.932 31.561 32.500 -0.011 0.000 0.713 486 K HN 0.559 nan 8.250 nan 0.000 0.439 487 I N 0.188 120.742 120.570 -0.027 0.000 2.353 487 I HA -0.059 4.112 4.170 0.002 0.000 0.248 487 I C 1.755 177.849 176.117 -0.038 0.000 1.119 487 I CA 1.167 62.451 61.300 -0.027 0.000 1.417 487 I CB -0.247 37.740 38.000 -0.021 0.000 1.078 487 I HN 0.002 nan 8.210 nan 0.000 0.421 488 R N 1.344 121.818 120.500 -0.044 0.000 2.388 488 R HA 0.169 4.510 4.340 0.002 0.000 0.247 488 R C 1.832 178.084 176.300 -0.079 0.000 0.931 488 R CA -0.079 55.989 56.100 -0.053 0.000 1.082 488 R CB -0.095 30.179 30.300 -0.044 0.000 1.135 488 R HN 0.474 nan 8.270 nan 0.000 0.525 489 R N 0.976 121.421 120.500 -0.092 0.000 2.148 489 R HA -0.045 4.296 4.340 0.002 0.000 0.227 489 R C 1.187 177.373 176.300 -0.189 0.000 1.103 489 R CA 0.947 56.960 56.100 -0.146 0.000 0.983 489 R CB -0.218 29.993 30.300 -0.147 0.000 0.874 489 R HN 0.069 nan 8.270 nan 0.000 0.451 490 K N 0.934 121.254 120.400 -0.134 0.000 2.365 490 K HA 0.005 4.326 4.320 0.002 0.000 0.199 490 K C 1.351 177.878 176.600 -0.121 0.000 1.045 490 K CA 1.067 57.278 56.287 -0.128 0.000 0.962 490 K CB -0.168 32.286 32.500 -0.076 0.000 0.759 490 K HN 0.396 nan 8.250 nan 0.000 0.469 491 N N 0.200 118.838 118.700 -0.104 0.000 2.244 491 N HA -0.112 4.629 4.740 0.002 0.000 0.183 491 N C 0.211 175.667 175.510 -0.090 0.000 1.016 491 N CA 0.615 53.617 53.050 -0.080 0.000 0.866 491 N CB 0.147 38.598 38.487 -0.060 0.000 0.980 491 N HN 0.060 nan 8.380 nan 0.000 0.430 492 C N 0.745 119.972 119.300 -0.121 0.000 2.919 492 C HA 0.319 4.780 4.460 0.002 0.000 0.337 492 C C -1.877 173.011 174.990 -0.169 0.000 1.039 492 C CA -1.605 57.346 59.018 -0.111 0.000 1.373 492 C CB 0.888 28.593 27.740 -0.057 0.000 1.843 492 C HN 0.156 nan 8.230 nan 0.000 0.493 493 P HA -0.083 nan 4.420 nan 0.000 0.218 493 P C 1.506 178.739 177.300 -0.112 0.000 1.148 493 P CA 1.978 64.846 63.100 -0.387 0.000 0.822 493 P CB 0.227 31.223 31.700 -1.172 0.000 0.784 494 A N -1.041 121.771 122.820 -0.012 0.000 1.858 494 A HA -0.226 4.095 4.320 0.002 0.000 0.216 494 A C 2.388 180.106 177.584 0.222 0.000 1.190 494 A CA 1.854 54.036 52.037 0.243 0.000 0.617 494 A CB -1.655 17.462 19.000 0.195 0.000 0.827 494 A HN 0.219 nan 8.150 nan 0.000 0.443 495 C N -1.470 117.890 119.300 0.099 0.000 2.457 495 C HA 0.024 4.485 4.460 0.002 0.000 0.278 495 C C 2.791 177.822 174.990 0.068 0.000 1.309 495 C CA 0.962 60.022 59.018 0.070 0.000 1.735 495 C CB -1.256 26.496 27.740 0.020 0.000 1.992 495 C HN 0.699 nan 8.230 nan 0.000 0.493 496 R N -0.354 120.156 120.500 0.017 0.000 2.070 496 R HA -0.188 4.153 4.340 0.002 0.000 0.233 496 R C 2.311 178.746 176.300 0.225 0.000 1.137 496 R CA 1.922 57.994 56.100 -0.047 0.000 0.945 496 R CB -0.647 29.386 30.300 -0.445 0.000 0.845 496 R HN 0.583 nan 8.270 nan 0.000 0.430 497 Y N 1.430 121.943 120.300 0.356 0.000 2.128 497 Y HA -0.239 4.313 4.550 0.002 0.000 0.284 497 Y C 2.467 178.554 175.900 0.313 0.000 1.154 497 Y CA 2.058 60.478 58.100 0.533 0.000 1.149 497 Y CB -0.453 38.349 38.460 0.572 0.000 0.976 497 Y HN 0.033 nan 8.280 nan 0.000 0.505 498 R N 0.503 121.103 120.500 0.167 0.000 2.091 498 R HA -0.223 4.118 4.340 0.002 0.000 0.238 498 R C 2.427 178.722 176.300 -0.009 0.000 1.136 498 R CA 2.106 58.211 56.100 0.008 0.000 0.959 498 R CB -0.327 30.009 30.300 0.061 0.000 0.856 498 R HN 0.308 nan 8.270 nan 0.000 0.437 499 K N -0.349 120.071 120.400 0.033 0.000 2.148 499 K HA -0.117 4.204 4.320 0.002 0.000 0.204 499 K C 1.999 178.592 176.600 -0.011 0.000 1.050 499 K CA 1.400 57.691 56.287 0.007 0.000 0.942 499 K CB -0.043 32.461 32.500 0.007 0.000 0.724 499 K HN 0.282 nan 8.250 nan 0.000 0.446 500 C N 0.595 119.908 119.300 0.022 0.000 2.436 500 C HA -0.086 4.375 4.460 0.002 0.000 0.277 500 C C 2.450 177.336 174.990 -0.174 0.000 1.241 500 C CA 0.607 59.593 59.018 -0.053 0.000 1.721 500 C CB -0.781 27.015 27.740 0.093 0.000 2.043 500 C HN 0.490 nan 8.230 nan 0.000 0.472 501 L N 0.172 121.304 121.223 -0.151 0.000 2.046 501 L HA -0.224 4.117 4.340 0.002 0.000 0.208 501 L C 2.771 179.581 176.870 -0.100 0.000 1.077 501 L CA 1.538 56.290 54.840 -0.147 0.000 0.747 501 L CB -0.776 41.174 42.059 -0.181 0.000 0.896 501 L HN 0.497 nan 8.230 nan 0.000 0.432 502 Q N -0.397 119.357 119.800 -0.076 0.000 2.224 502 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 502 Q C 2.226 178.198 176.000 -0.048 0.000 0.970 502 Q CA 1.329 57.102 55.803 -0.049 0.000 0.865 502 Q CB -0.166 28.552 28.738 -0.033 0.000 0.922 502 Q HN 0.544 nan 8.270 nan 0.000 0.445 503 A N 0.017 122.800 122.820 -0.062 0.000 2.167 503 A HA 0.220 4.541 4.320 0.002 0.000 0.214 503 A C 1.509 179.054 177.584 -0.064 0.000 1.151 503 A CA 0.941 52.944 52.037 -0.056 0.000 0.735 503 A CB -0.194 18.773 19.000 -0.056 0.000 0.802 503 A HN 0.464 nan 8.150 nan 0.000 0.467 504 G N -1.721 107.030 108.800 -0.082 0.000 2.144 504 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 504 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 504 G C 0.155 174.995 174.900 -0.099 0.000 0.988 504 G CA 0.076 45.135 45.100 -0.068 0.000 0.659 504 G HN 0.356 nan 8.290 nan 0.000 0.522 505 M N 0.178 119.642 119.600 -0.226 0.000 2.249 505 M HA 0.335 4.816 4.480 0.002 0.000 0.340 505 M C 0.496 176.674 176.300 -0.203 0.000 1.166 505 M CA 0.625 55.707 55.300 -0.364 0.000 1.115 505 M CB 0.620 32.633 32.600 -0.977 0.000 1.606 505 M HN 0.410 nan 8.290 nan 0.000 0.448 506 N N 1.376 120.099 118.700 0.038 0.000 2.446 506 N HA 0.319 5.060 4.740 0.002 0.000 0.272 506 N C -0.448 175.243 175.510 0.301 0.000 1.127 506 N CA -0.580 52.596 53.050 0.210 0.000 0.896 506 N CB 1.173 39.736 38.487 0.127 0.000 1.658 506 N HN 0.648 nan 8.380 nan 0.000 0.483 507 L N 1.023 122.401 121.223 0.259 0.000 2.072 507 L HA 0.101 4.442 4.340 0.002 0.000 0.205 507 L C 0.285 177.311 176.870 0.261 0.000 1.079 507 L CA 1.054 56.029 54.840 0.225 0.000 0.752 507 L CB -0.179 41.907 42.059 0.045 0.000 0.906 507 L HN 0.629 nan 8.230 nan 0.000 0.436 508 E N 0.700 120.998 120.200 0.164 0.000 2.392 508 E HA 0.161 4.512 4.350 0.002 0.000 0.307 508 E C 1.087 177.759 176.600 0.120 0.000 1.505 508 E CA 0.335 56.811 56.400 0.127 0.000 1.716 508 E CB 0.200 29.950 29.700 0.082 0.000 1.450 508 E HN 0.236 nan 8.360 nan 0.000 0.484 509 A N 1.648 124.561 122.820 0.155 0.000 1.841 509 A HA -0.172 4.149 4.320 0.002 0.000 0.216 509 A C 1.170 178.795 177.584 0.069 0.000 1.199 509 A CA 1.264 53.370 52.037 0.116 0.000 0.621 509 A CB -0.045 19.030 19.000 0.124 0.000 0.835 509 A HN 0.319 nan 8.150 nan 0.000 0.445 510 R N 0.000 120.536 120.500 0.059 0.000 0.000 510 R HA 0.000 4.341 4.340 0.002 0.000 0.000 510 R CA 0.000 56.121 56.100 0.036 0.000 0.000 510 R CB 0.000 30.314 30.300 0.023 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000