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 2i04_1_A DATA FIRST_RESID 450 DATA SEQUENCE SIHTKLRKSS RGFGFTVVGG DEPDEFLQIK SLVLDGPAAL DGKMETGDVI DATA SEQUENCE VSVNDTCVLG HTHAQVVKIF QSIPIGASVD LELCR 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 450 S HA 0.000 nan 4.470 nan 0.000 0.327 450 S C 0.000 174.430 174.600 -0.284 0.000 1.055 450 S CA 0.000 58.073 58.200 -0.212 0.000 1.107 450 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 451 I N 3.622 123.976 120.570 -0.359 0.000 2.608 451 I HA 0.580 4.698 4.170 -0.086 0.000 0.295 451 I C -0.895 174.959 176.117 -0.439 0.000 1.049 451 I CA -0.892 60.220 61.300 -0.313 0.000 1.063 451 I CB 2.194 40.090 38.000 -0.173 0.000 1.248 451 I HN 0.615 nan 8.210 nan 0.000 0.424 452 H N 3.729 122.767 119.070 -0.052 0.000 2.646 452 H HA 0.492 4.996 4.556 -0.087 0.000 0.328 452 H C -0.833 174.464 175.328 -0.052 0.000 0.998 452 H CA -0.477 55.540 56.048 -0.052 0.000 1.225 452 H CB 1.894 31.632 29.762 -0.040 0.000 1.457 452 H HN 0.633 nan 8.280 nan 0.000 0.505 453 T N 0.666 115.247 114.554 0.045 0.000 2.907 453 T HA 0.612 4.910 4.350 -0.086 0.000 0.290 453 T C -0.170 174.528 174.700 -0.003 0.000 1.066 453 T CA -1.264 60.837 62.100 0.001 0.000 1.012 453 T CB 2.604 71.441 68.868 -0.050 0.000 1.184 453 T HN 0.579 nan 8.240 nan 0.000 0.522 454 K N 0.788 121.188 120.400 -0.000 0.000 2.443 454 K HA 0.732 5.000 4.320 -0.086 0.000 0.252 454 K C -1.688 174.930 176.600 0.029 0.000 0.933 454 K CA -0.962 55.331 56.287 0.010 0.000 0.792 454 K CB 1.536 34.049 32.500 0.022 0.000 1.185 454 K HN 0.566 nan 8.250 nan 0.000 0.425 455 L N 2.548 123.801 121.223 0.049 0.000 2.354 455 L HA 0.567 4.856 4.340 -0.086 0.000 0.269 455 L C -0.298 176.731 176.870 0.264 0.000 1.005 455 L CA -1.173 53.752 54.840 0.142 0.000 0.819 455 L CB 2.203 44.363 42.059 0.169 0.000 1.311 455 L HN 0.684 nan 8.230 nan 0.000 0.423 456 R N 2.160 122.809 120.500 0.248 0.000 2.297 456 R HA 0.261 4.549 4.340 -0.086 0.000 0.308 456 R C -0.542 175.884 176.300 0.209 0.000 1.029 456 R CA -0.781 55.448 56.100 0.215 0.000 0.929 456 R CB 1.172 31.538 30.300 0.109 0.000 1.046 456 R HN 0.389 nan 8.270 nan 0.000 0.461 457 K N 2.734 123.211 120.400 0.129 0.000 2.349 457 K HA 0.078 4.346 4.320 -0.086 0.000 0.288 457 K C -0.905 175.565 176.600 -0.218 0.000 1.058 457 K CA -0.030 56.073 56.287 -0.308 0.000 0.953 457 K CB 0.805 33.123 32.500 -0.303 0.000 0.997 457 K HN 0.643 nan 8.250 nan 0.000 0.477 458 S N 1.936 117.474 115.700 -0.271 0.000 2.718 458 S HA 0.269 4.687 4.470 -0.086 0.000 0.300 458 S C 0.904 175.400 174.600 -0.174 0.000 1.117 458 S CA -0.169 57.937 58.200 -0.156 0.000 1.002 458 S CB 1.280 64.420 63.200 -0.101 0.000 1.092 458 S HN 0.641 nan 8.310 nan 0.000 0.542 459 S N 0.675 116.310 115.700 -0.107 0.000 2.442 459 S HA -0.101 4.317 4.470 -0.086 0.000 0.236 459 S C 1.323 175.864 174.600 -0.098 0.000 1.007 459 S CA 0.501 58.646 58.200 -0.092 0.000 0.965 459 S CB -0.580 62.585 63.200 -0.059 0.000 0.773 459 S HN 0.778 nan 8.310 nan 0.000 0.504 460 R N 1.496 121.935 120.500 -0.102 0.000 2.310 460 R HA 0.449 4.737 4.340 -0.086 0.000 0.202 460 R C 1.366 177.585 176.300 -0.135 0.000 0.933 460 R CA 0.307 56.351 56.100 -0.093 0.000 1.054 460 R CB -0.221 30.040 30.300 -0.064 0.000 0.985 460 R HN 0.535 nan 8.270 nan 0.000 0.489 461 G N 0.526 109.187 108.800 -0.233 0.000 2.545 461 G HA2 -0.297 3.611 3.960 -0.086 0.000 0.216 461 G HA3 -0.297 3.611 3.960 -0.086 0.000 0.216 461 G C 0.041 174.678 174.900 -0.438 0.000 1.314 461 G CA -0.475 44.407 45.100 -0.363 0.000 0.906 461 G HN 0.182 nan 8.290 nan 0.000 0.563 462 F N 1.858 121.710 119.950 -0.163 0.000 2.749 462 F HA 0.404 4.899 4.527 -0.053 0.000 0.300 462 F C 2.212 178.035 175.800 0.037 0.000 1.103 462 F CA 1.229 59.194 58.000 -0.058 0.000 1.342 462 F CB 0.749 39.731 39.000 -0.030 0.000 1.098 462 F HN 1.740 nan 8.300 nan 0.000 0.586 463 G N 1.045 109.880 108.800 0.058 0.000 2.132 463 G HA2 -0.287 3.622 3.960 -0.086 0.000 0.228 463 G HA3 -0.287 3.622 3.960 -0.086 0.000 0.228 463 G C -0.143 174.870 174.900 0.187 0.000 1.000 463 G CA 0.172 45.332 45.100 0.100 0.000 0.693 463 G HN 0.396 nan 8.290 nan 0.000 0.515 464 F N -0.934 119.006 119.950 -0.016 0.000 2.643 464 F HA 0.883 5.382 4.527 -0.047 0.000 0.314 464 F C -0.117 175.658 175.800 -0.040 0.000 1.096 464 F CA -0.884 57.093 58.000 -0.038 0.000 0.953 464 F CB 1.067 40.023 39.000 -0.073 0.000 1.345 464 F HN 0.471 nan 8.300 nan 0.000 0.468 465 T N -0.074 114.539 114.554 0.099 0.000 2.932 465 T HA 0.806 5.105 4.350 -0.086 0.000 0.289 465 T C -0.800 173.995 174.700 0.157 0.000 1.039 465 T CA -0.451 61.667 62.100 0.030 0.000 1.024 465 T CB 1.559 70.459 68.868 0.053 0.000 1.090 465 T HN 1.577 nan 8.240 nan 0.000 0.496 466 V N -0.356 119.634 119.914 0.128 0.000 2.823 466 V HA 0.943 5.011 4.120 -0.086 0.000 0.312 466 V C -0.644 175.583 176.094 0.221 0.000 1.072 466 V CA -0.978 61.422 62.300 0.166 0.000 0.937 466 V CB 1.321 33.219 31.823 0.125 0.000 1.013 466 V HN 0.993 nan 8.190 nan 0.000 0.430 467 V N 1.617 121.661 119.914 0.217 0.000 3.074 467 V HA 1.082 5.150 4.120 -0.086 0.000 0.314 467 V C 0.851 177.077 176.094 0.219 0.000 1.117 467 V CA 0.103 62.549 62.300 0.244 0.000 1.014 467 V CB 0.685 32.586 31.823 0.130 0.000 1.057 467 V HN 2.129 nan 8.190 nan 0.000 0.438 468 G N 0.739 109.655 108.800 0.193 0.000 2.548 468 G HA2 0.410 4.319 3.960 -0.086 0.000 0.208 468 G HA3 0.410 4.319 3.960 -0.086 0.000 0.208 468 G C 0.661 175.682 174.900 0.202 0.000 1.308 468 G CA 0.003 45.154 45.100 0.085 0.000 0.924 468 G HN 2.492 nan 8.290 nan 0.000 0.540 469 G N -0.987 107.856 108.800 0.071 0.000 2.198 469 G HA2 -0.119 3.789 3.960 -0.086 0.000 0.257 469 G HA3 -0.119 3.789 3.960 -0.086 0.000 0.257 469 G C 0.629 175.586 174.900 0.094 0.000 1.042 469 G CA 1.338 46.507 45.100 0.115 0.000 0.791 469 G HN 1.268 nan 8.290 nan 0.000 0.502 470 D N 0.568 120.979 120.400 0.018 0.000 2.119 470 D HA 0.100 4.688 4.640 -0.086 0.000 0.199 470 D C 1.663 177.967 176.300 0.006 0.000 0.987 470 D CA 1.793 55.788 54.000 -0.007 0.000 0.858 470 D CB 0.038 40.813 40.800 -0.041 0.000 1.008 470 D HN 0.910 nan 8.370 nan 0.000 0.450 471 E N -0.233 119.966 120.200 -0.001 0.000 2.267 471 E HA 0.253 4.551 4.350 -0.086 0.000 0.258 471 E C -2.191 174.424 176.600 0.025 0.000 1.074 471 E CA -1.524 54.881 56.400 0.008 0.000 0.915 471 E CB 1.122 30.822 29.700 0.000 0.000 1.186 471 E HN -0.134 nan 8.360 nan 0.000 0.439 472 P HA -0.002 nan 4.420 nan 0.000 0.234 472 P C -0.444 176.892 177.300 0.059 0.000 1.167 472 P CA 0.954 64.080 63.100 0.043 0.000 0.763 472 P CB 0.194 31.906 31.700 0.020 0.000 0.835 473 D N -1.478 118.951 120.400 0.047 0.000 2.440 473 D HA 0.065 4.654 4.640 -0.086 0.000 0.216 473 D C 0.268 176.609 176.300 0.068 0.000 1.150 473 D CA -0.013 54.023 54.000 0.060 0.000 0.832 473 D CB 0.310 41.137 40.800 0.046 0.000 0.992 473 D HN 0.133 nan 8.370 nan 0.000 0.502 474 E N 0.192 120.417 120.200 0.041 0.000 2.212 474 E HA 0.392 4.690 4.350 -0.086 0.000 0.270 474 E C -0.763 175.853 176.600 0.025 0.000 0.956 474 E CA -0.862 55.519 56.400 -0.031 0.000 0.825 474 E CB 1.056 30.695 29.700 -0.102 0.000 1.167 474 E HN -0.004 nan 8.360 nan 0.000 0.400 475 F N 1.205 121.181 119.950 0.045 0.000 2.450 475 F HA 0.586 5.060 4.527 -0.089 0.000 0.328 475 F C -1.071 174.763 175.800 0.057 0.000 1.068 475 F CA -1.182 56.843 58.000 0.042 0.000 1.007 475 F CB 0.477 39.492 39.000 0.025 0.000 1.251 475 F HN 0.258 nan 8.300 nan 0.000 0.492 476 L N 1.368 122.771 121.223 0.301 0.000 2.331 476 L HA 0.514 4.802 4.340 -0.086 0.000 0.275 476 L C -0.664 176.373 176.870 0.278 0.000 1.022 476 L CA -0.512 54.453 54.840 0.208 0.000 0.812 476 L CB 1.834 43.973 42.059 0.133 0.000 1.257 476 L HN 0.763 nan 8.230 nan 0.000 0.435 477 Q N 2.636 122.565 119.800 0.215 0.000 2.451 477 Q HA 0.485 4.774 4.340 -0.086 0.000 0.281 477 Q C -1.318 174.773 176.000 0.151 0.000 1.099 477 Q CA -1.035 54.883 55.803 0.190 0.000 0.806 477 Q CB 2.914 31.775 28.738 0.205 0.000 1.419 477 Q HN 0.362 nan 8.270 nan 0.000 0.427 478 I N 2.515 123.149 120.570 0.107 0.000 2.379 478 I HA 0.044 4.162 4.170 -0.086 0.000 0.290 478 I C 0.875 177.053 176.117 0.102 0.000 1.063 478 I CA 0.393 61.759 61.300 0.109 0.000 1.351 478 I CB 1.026 39.034 38.000 0.012 0.000 1.410 478 I HN 0.675 nan 8.210 nan 0.000 0.505 479 K N 4.218 124.688 120.400 0.117 0.000 2.044 479 K HA 0.122 4.391 4.320 -0.086 0.000 0.204 479 K C 0.264 176.909 176.600 0.074 0.000 1.045 479 K CA 0.934 57.274 56.287 0.088 0.000 0.951 479 K CB 0.404 32.956 32.500 0.087 0.000 0.738 479 K HN 0.624 nan 8.250 nan 0.000 0.443 480 S N -0.662 115.092 115.700 0.090 0.000 2.595 480 S HA 0.507 4.925 4.470 -0.086 0.000 0.281 480 S C -1.318 173.343 174.600 0.102 0.000 1.117 480 S CA -0.923 57.323 58.200 0.076 0.000 0.873 480 S CB 1.656 64.890 63.200 0.057 0.000 1.108 480 S HN 0.110 nan 8.310 nan 0.000 0.477 481 L N 1.741 123.012 121.223 0.079 0.000 2.329 481 L HA 0.600 4.888 4.340 -0.086 0.000 0.279 481 L C -0.774 176.137 176.870 0.067 0.000 1.014 481 L CA -1.027 53.869 54.840 0.092 0.000 0.814 481 L CB 1.614 43.709 42.059 0.060 0.000 1.257 481 L HN 0.341 nan 8.230 nan 0.000 0.424 482 V N 3.692 123.649 119.914 0.071 0.000 2.498 482 V HA 0.101 4.169 4.120 -0.086 0.000 0.279 482 V C 0.329 176.444 176.094 0.035 0.000 1.048 482 V CA -0.633 61.692 62.300 0.041 0.000 0.967 482 V CB 1.516 33.355 31.823 0.027 0.000 0.988 482 V HN 0.473 nan 8.190 nan 0.000 0.473 483 L N 6.163 127.400 121.223 0.023 0.000 2.706 483 L HA 0.002 4.291 4.340 -0.086 0.000 0.282 483 L C 0.795 177.676 176.870 0.018 0.000 1.219 483 L CA 0.868 55.719 54.840 0.019 0.000 0.935 483 L CB -0.816 41.251 42.059 0.013 0.000 1.204 483 L HN 0.829 nan 8.230 nan 0.000 0.491 484 D N 2.915 123.326 120.400 0.020 0.000 2.792 484 D HA -0.192 4.397 4.640 -0.086 0.000 0.231 484 D C 0.508 176.822 176.300 0.023 0.000 1.160 484 D CA 1.256 55.268 54.000 0.019 0.000 0.697 484 D CB -1.200 39.607 40.800 0.012 0.000 1.070 484 D HN 0.878 nan 8.370 nan 0.000 0.426 485 G N -0.678 108.142 108.800 0.033 0.000 2.535 485 G HA2 0.439 4.348 3.960 -0.086 0.000 0.303 485 G HA3 0.439 4.348 3.960 -0.086 0.000 0.303 485 G C -1.430 173.508 174.900 0.063 0.000 1.237 485 G CA -0.993 44.131 45.100 0.041 0.000 0.986 485 G HN -0.083 nan 8.290 nan 0.000 0.494 486 P HA -0.175 nan 4.420 nan 0.000 0.214 486 P C 2.204 179.574 177.300 0.117 0.000 1.163 486 P CA 2.549 65.718 63.100 0.115 0.000 0.889 486 P CB 0.133 31.941 31.700 0.179 0.000 0.790 487 A N -0.269 122.647 122.820 0.159 0.000 1.883 487 A HA -0.171 4.097 4.320 -0.086 0.000 0.217 487 A C 2.346 179.956 177.584 0.043 0.000 1.186 487 A CA 2.432 54.526 52.037 0.095 0.000 0.624 487 A CB -1.700 17.392 19.000 0.153 0.000 0.822 487 A HN 0.200 nan 8.150 nan 0.000 0.444 488 A N -0.721 122.134 122.820 0.057 0.000 1.902 488 A HA -0.007 4.261 4.320 -0.086 0.000 0.217 488 A C 2.114 179.712 177.584 0.023 0.000 1.181 488 A CA 1.585 53.642 52.037 0.033 0.000 0.623 488 A CB -0.583 18.439 19.000 0.037 0.000 0.818 488 A HN 0.435 nan 8.150 nan 0.000 0.443 489 L N -0.464 120.777 121.223 0.030 0.000 2.201 489 L HA -0.154 4.134 4.340 -0.086 0.000 0.212 489 L C 2.125 179.006 176.870 0.018 0.000 1.105 489 L CA 1.795 56.649 54.840 0.023 0.000 0.775 489 L CB -0.390 41.685 42.059 0.027 0.000 0.913 489 L HN 0.538 nan 8.230 nan 0.000 0.440 490 D N -0.430 119.982 120.400 0.020 0.000 2.219 490 D HA -0.088 4.501 4.640 -0.086 0.000 0.205 490 D C 1.829 178.129 176.300 -0.002 0.000 0.970 490 D CA 1.160 55.166 54.000 0.011 0.000 0.851 490 D CB 0.060 40.866 40.800 0.010 0.000 0.943 490 D HN 0.262 nan 8.370 nan 0.000 0.488 491 G N 0.183 108.980 108.800 -0.005 0.000 2.189 491 G HA2 -0.382 3.526 3.960 -0.086 0.000 0.267 491 G HA3 -0.382 3.526 3.960 -0.086 0.000 0.267 491 G C 1.304 176.190 174.900 -0.024 0.000 0.975 491 G CA 0.860 45.953 45.100 -0.011 0.000 0.644 491 G HN 0.392 nan 8.290 nan 0.000 0.537 492 K N -0.886 119.493 120.400 -0.035 0.000 2.202 492 K HA 0.254 4.522 4.320 -0.086 0.000 0.201 492 K C 1.631 178.187 176.600 -0.073 0.000 1.051 492 K CA 0.296 56.554 56.287 -0.049 0.000 0.977 492 K CB 0.115 32.586 32.500 -0.048 0.000 0.792 492 K HN 0.536 nan 8.250 nan 0.000 0.469 493 M N 1.808 121.350 119.600 -0.097 0.000 2.243 493 M HA 0.030 4.458 4.480 -0.086 0.000 0.341 493 M C -0.782 175.466 176.300 -0.087 0.000 1.130 493 M CA 0.700 55.922 55.300 -0.131 0.000 1.162 493 M CB 0.735 33.202 32.600 -0.221 0.000 1.497 493 M HN -0.011 nan 8.290 nan 0.000 0.456 494 E N 1.257 121.410 120.200 -0.080 0.000 2.367 494 E HA 0.302 4.601 4.350 -0.086 0.000 0.273 494 E C -0.938 175.643 176.600 -0.032 0.000 0.903 494 E CA -0.799 55.575 56.400 -0.045 0.000 0.764 494 E CB 2.043 31.721 29.700 -0.038 0.000 1.252 494 E HN 0.752 nan 8.360 nan 0.000 0.446 495 T N -0.953 113.597 114.554 -0.006 0.000 2.930 495 T HA 0.391 4.689 4.350 -0.086 0.000 0.306 495 T C 1.054 175.762 174.700 0.014 0.000 1.045 495 T CA 0.594 62.703 62.100 0.014 0.000 1.134 495 T CB 0.855 69.739 68.868 0.027 0.000 0.961 495 T HN 0.787 nan 8.240 nan 0.000 0.545 496 G N 2.350 111.169 108.800 0.032 0.000 2.232 496 G HA2 -0.205 3.704 3.960 -0.086 0.000 0.226 496 G HA3 -0.205 3.704 3.960 -0.086 0.000 0.226 496 G C -0.162 174.755 174.900 0.027 0.000 0.996 496 G CA -0.086 45.038 45.100 0.040 0.000 0.626 496 G HN 0.865 nan 8.290 nan 0.000 0.509 497 D N 0.921 121.318 120.400 -0.005 0.000 2.493 497 D HA 0.399 4.988 4.640 -0.086 0.000 0.240 497 D C 0.684 176.976 176.300 -0.013 0.000 1.142 497 D CA 0.254 54.231 54.000 -0.038 0.000 0.872 497 D CB 1.538 42.291 40.800 -0.078 0.000 1.173 497 D HN 0.225 nan 8.370 nan 0.000 0.467 498 V N 4.197 124.086 119.914 -0.043 0.000 2.465 498 V HA 0.198 4.266 4.120 -0.086 0.000 0.279 498 V C 0.753 176.828 176.094 -0.032 0.000 1.045 498 V CA -0.688 61.600 62.300 -0.021 0.000 0.938 498 V CB 1.134 32.849 31.823 -0.180 0.000 0.986 498 V HN 0.359 nan 8.190 nan 0.000 0.467 499 I N 5.278 125.867 120.570 0.032 0.000 2.421 499 I HA 0.082 4.200 4.170 -0.086 0.000 0.291 499 I C 0.988 177.102 176.117 -0.004 0.000 1.089 499 I CA 0.147 61.460 61.300 0.020 0.000 1.354 499 I CB 1.105 39.164 38.000 0.098 0.000 1.413 499 I HN 0.429 nan 8.210 nan 0.000 0.513 500 V N 4.419 124.309 119.914 -0.040 0.000 2.492 500 V HA -0.004 4.064 4.120 -0.086 0.000 0.241 500 V C 0.833 176.895 176.094 -0.053 0.000 1.041 500 V CA 1.100 63.371 62.300 -0.049 0.000 1.057 500 V CB 0.171 31.958 31.823 -0.061 0.000 0.711 500 V HN 0.885 nan 8.190 nan 0.000 0.468 501 S N -1.304 114.372 115.700 -0.041 0.000 2.570 501 S HA 0.715 5.133 4.470 -0.086 0.000 0.270 501 S C -1.374 173.201 174.600 -0.042 0.000 1.149 501 S CA -0.608 57.558 58.200 -0.056 0.000 0.837 501 S CB 2.404 65.585 63.200 -0.031 0.000 1.124 501 S HN -0.035 nan 8.310 nan 0.000 0.465 502 V N 2.521 122.389 119.914 -0.076 0.000 2.488 502 V HA 0.531 4.599 4.120 -0.086 0.000 0.293 502 V C -0.709 175.353 176.094 -0.054 0.000 1.027 502 V CA -0.845 61.418 62.300 -0.062 0.000 0.862 502 V CB 0.859 32.584 31.823 -0.162 0.000 1.008 502 V HN 1.036 nan 8.190 nan 0.000 0.428 503 N N 4.242 122.929 118.700 -0.022 0.000 2.671 503 N HA -0.191 4.498 4.740 -0.086 0.000 0.261 503 N C 0.385 175.882 175.510 -0.022 0.000 1.053 503 N CA 1.255 54.296 53.050 -0.015 0.000 0.732 503 N CB -0.595 37.889 38.487 -0.005 0.000 0.887 503 N HN 1.039 nan 8.380 nan 0.000 0.546 504 D N -3.151 117.234 120.400 -0.024 0.000 2.394 504 D HA -0.169 4.419 4.640 -0.086 0.000 0.169 504 D C 0.252 176.535 176.300 -0.028 0.000 1.214 504 D CA 2.210 56.194 54.000 -0.025 0.000 1.131 504 D CB -0.866 39.922 40.800 -0.020 0.000 1.157 504 D HN 0.563 nan 8.370 nan 0.000 0.455 505 T N 0.133 114.663 114.554 -0.040 0.000 2.767 505 T HA 0.433 4.731 4.350 -0.086 0.000 0.284 505 T C 0.006 174.645 174.700 -0.101 0.000 0.973 505 T CA -0.423 61.645 62.100 -0.054 0.000 0.996 505 T CB 0.674 69.516 68.868 -0.043 0.000 0.927 505 T HN 0.371 nan 8.240 nan 0.000 0.456 506 C N 6.416 125.660 119.300 -0.093 0.000 2.648 506 C HA 0.294 4.702 4.460 -0.086 0.000 0.415 506 C C 1.884 176.695 174.990 -0.298 0.000 1.366 506 C CA -0.192 58.750 59.018 -0.126 0.000 1.756 506 C CB -1.462 26.241 27.740 -0.061 0.000 2.549 506 C HN 0.802 nan 8.230 nan 0.000 0.597 507 V N 4.905 124.594 119.914 -0.375 0.000 3.647 507 V HA 0.263 4.332 4.120 -0.086 0.000 0.279 507 V C 0.650 176.598 176.094 -0.244 0.000 1.314 507 V CA 0.417 62.366 62.300 -0.585 0.000 1.125 507 V CB -0.849 30.771 31.823 -0.339 0.000 0.907 507 V HN 0.737 nan 8.190 nan 0.000 0.434 508 L N 3.026 124.192 121.223 -0.096 0.000 2.404 508 L HA 0.694 4.982 4.340 -0.086 0.000 0.277 508 L C 1.182 178.110 176.870 0.096 0.000 1.184 508 L CA 0.737 55.598 54.840 0.034 0.000 1.013 508 L CB 0.030 42.105 42.059 0.027 0.000 1.318 508 L HN 0.497 nan 8.230 nan 0.000 0.435 509 G N 0.320 109.223 108.800 0.172 0.000 3.288 509 G HA2 -0.107 3.801 3.960 -0.086 0.000 0.219 509 G HA3 -0.107 3.801 3.960 -0.086 0.000 0.219 509 G C -0.195 174.867 174.900 0.270 0.000 0.944 509 G CA -0.743 44.476 45.100 0.199 0.000 0.854 509 G HN 0.464 nan 8.290 nan 0.000 0.632 510 H N 1.547 120.629 119.070 0.020 0.000 2.479 510 H HA 0.675 5.178 4.556 -0.087 0.000 0.335 510 H C 0.971 176.313 175.328 0.024 0.000 1.142 510 H CA 0.309 56.362 56.048 0.009 0.000 1.234 510 H CB 1.334 31.087 29.762 -0.015 0.000 1.503 510 H HN 0.275 nan 8.280 nan 0.000 0.510 511 T N -2.432 112.194 114.554 0.119 0.000 2.754 511 T HA 0.004 4.302 4.350 -0.086 0.000 0.286 511 T C 1.356 176.139 174.700 0.138 0.000 0.997 511 T CA -0.214 61.950 62.100 0.107 0.000 0.982 511 T CB 0.750 69.661 68.868 0.071 0.000 1.027 511 T HN 0.792 nan 8.240 nan 0.000 0.529 512 H N 0.618 119.719 119.070 0.053 0.000 2.319 512 H HA -0.007 4.496 4.556 -0.089 0.000 0.299 512 H C 2.355 177.723 175.328 0.066 0.000 1.092 512 H CA 2.234 58.321 56.048 0.064 0.000 1.302 512 H CB -0.605 29.185 29.762 0.046 0.000 1.373 512 H HN 0.756 nan 8.280 nan 0.000 0.497 513 A N 0.102 123.049 122.820 0.213 0.000 1.968 513 A HA -0.148 4.121 4.320 -0.086 0.000 0.217 513 A C 2.240 179.870 177.584 0.075 0.000 1.169 513 A CA 1.394 53.517 52.037 0.144 0.000 0.638 513 A CB -0.356 18.709 19.000 0.107 0.000 0.812 513 A HN 0.612 nan 8.150 nan 0.000 0.446 514 Q N -0.533 119.305 119.800 0.064 0.000 2.119 514 Q HA -0.093 4.195 4.340 -0.086 0.000 0.201 514 Q C 2.018 178.035 176.000 0.028 0.000 0.972 514 Q CA 1.626 57.453 55.803 0.041 0.000 0.847 514 Q CB -0.187 28.572 28.738 0.034 0.000 0.903 514 Q HN 0.522 nan 8.270 nan 0.000 0.433 515 V N -0.305 119.610 119.914 0.001 0.000 2.535 515 V HA -0.144 3.924 4.120 -0.086 0.000 0.246 515 V C 2.121 178.118 176.094 -0.161 0.000 1.045 515 V CA 0.892 63.109 62.300 -0.140 0.000 1.058 515 V CB -0.127 31.623 31.823 -0.122 0.000 0.689 515 V HN 0.144 nan 8.190 nan 0.000 0.461 516 V N -0.046 119.872 119.914 0.006 0.000 2.407 516 V HA -0.254 3.815 4.120 -0.086 0.000 0.248 516 V C 2.494 178.651 176.094 0.106 0.000 1.055 516 V CA 1.858 64.235 62.300 0.128 0.000 1.049 516 V CB -0.650 31.243 31.823 0.116 0.000 0.662 516 V HN 0.508 nan 8.190 nan 0.000 0.455 517 K N -0.465 119.961 120.400 0.044 0.000 2.209 517 K HA -0.075 4.193 4.320 -0.086 0.000 0.204 517 K C 2.002 178.617 176.600 0.024 0.000 1.048 517 K CA 1.314 57.626 56.287 0.041 0.000 0.940 517 K CB -0.214 32.303 32.500 0.027 0.000 0.729 517 K HN 0.445 nan 8.250 nan 0.000 0.451 518 I N -0.023 120.507 120.570 -0.066 0.000 2.286 518 I HA -0.237 3.881 4.170 -0.086 0.000 0.245 518 I C 1.820 177.918 176.117 -0.032 0.000 1.104 518 I CA 1.112 62.339 61.300 -0.121 0.000 1.397 518 I CB -0.198 37.625 38.000 -0.295 0.000 1.072 518 I HN -0.005 nan 8.210 nan 0.000 0.417 519 F N 0.959 120.979 119.950 0.117 0.000 2.146 519 F HA -0.159 4.329 4.527 -0.065 0.000 0.298 519 F C 2.654 178.600 175.800 0.244 0.000 1.096 519 F CA 1.158 59.301 58.000 0.238 0.000 1.275 519 F CB -0.917 38.210 39.000 0.212 0.000 1.008 519 F HN 0.049 nan 8.300 nan 0.000 0.480 520 Q N -0.251 119.724 119.800 0.291 0.000 2.291 520 Q HA -0.110 4.178 4.340 -0.086 0.000 0.205 520 Q C 1.960 178.025 176.000 0.108 0.000 0.970 520 Q CA 1.430 57.322 55.803 0.149 0.000 0.876 520 Q CB -0.192 28.606 28.738 0.099 0.000 0.935 520 Q HN 0.413 nan 8.270 nan 0.000 0.455 521 S N -0.583 115.186 115.700 0.116 0.000 2.631 521 S HA 0.137 4.555 4.470 -0.086 0.000 0.217 521 S C 0.501 175.159 174.600 0.097 0.000 0.958 521 S CA -0.184 58.065 58.200 0.082 0.000 0.920 521 S CB -0.033 63.203 63.200 0.058 0.000 0.776 521 S HN 0.128 nan 8.310 nan 0.000 0.517 522 I N 4.283 124.948 120.570 0.159 0.000 2.304 522 I HA 0.327 4.445 4.170 -0.086 0.000 0.291 522 I C -2.116 174.057 176.117 0.094 0.000 1.018 522 I CA -2.605 58.800 61.300 0.174 0.000 1.260 522 I CB 1.236 39.449 38.000 0.356 0.000 1.390 522 I HN 0.040 nan 8.210 nan 0.000 0.475 523 P HA 0.071 nan 4.420 nan 0.000 0.268 523 P C -0.175 177.129 177.300 0.007 0.000 1.208 523 P CA -0.013 63.103 63.100 0.028 0.000 0.777 523 P CB 0.775 32.494 31.700 0.031 0.000 0.875 524 I N 0.982 121.538 120.570 -0.023 0.000 2.710 524 I HA 0.078 4.196 4.170 -0.086 0.000 0.286 524 I C 1.809 177.919 176.117 -0.011 0.000 1.181 524 I CA 1.392 62.666 61.300 -0.044 0.000 1.430 524 I CB -0.561 37.411 38.000 -0.046 0.000 1.367 524 I HN 0.797 nan 8.210 nan 0.000 0.577 525 G N 4.032 112.829 108.800 -0.006 0.000 2.258 525 G HA2 -0.218 3.690 3.960 -0.086 0.000 0.233 525 G HA3 -0.218 3.690 3.960 -0.086 0.000 0.233 525 G C 0.354 175.283 174.900 0.048 0.000 1.006 525 G CA -0.028 45.083 45.100 0.019 0.000 0.620 525 G HN 0.983 nan 8.290 nan 0.000 0.511 526 A N -0.008 122.852 122.820 0.065 0.000 2.304 526 A HA 0.810 5.078 4.320 -0.086 0.000 0.271 526 A C 0.458 178.142 177.584 0.166 0.000 1.091 526 A CA 0.882 52.979 52.037 0.100 0.000 0.812 526 A CB 0.889 19.951 19.000 0.104 0.000 1.056 526 A HN 1.081 nan 8.150 nan 0.000 0.489 527 S N -0.586 115.209 115.700 0.158 0.000 2.513 527 S HA 0.606 5.024 4.470 -0.086 0.000 0.299 527 S C -0.259 174.432 174.600 0.153 0.000 1.087 527 S CA -0.544 57.770 58.200 0.191 0.000 1.012 527 S CB 1.561 64.836 63.200 0.124 0.000 1.044 527 S HN 1.137 nan 8.310 nan 0.000 0.485 528 V N -0.151 119.839 119.914 0.127 0.000 2.713 528 V HA 0.666 4.734 4.120 -0.086 0.000 0.307 528 V C -0.862 175.233 176.094 0.001 0.000 1.052 528 V CA -0.879 61.442 62.300 0.035 0.000 0.967 528 V CB 1.365 33.146 31.823 -0.070 0.000 1.019 528 V HN 0.639 nan 8.190 nan 0.000 0.459 529 D N 3.453 123.856 120.400 0.005 0.000 2.256 529 D HA 0.636 5.224 4.640 -0.086 0.000 0.240 529 D C -0.715 175.588 176.300 0.004 0.000 1.062 529 D CA -0.126 53.876 54.000 0.002 0.000 0.832 529 D CB 1.849 42.648 40.800 -0.001 0.000 1.135 529 D HN 0.331 nan 8.370 nan 0.000 0.484 530 L N 1.487 122.712 121.223 0.003 0.000 2.362 530 L HA 0.458 4.747 4.340 -0.086 0.000 0.271 530 L C 0.133 177.031 176.870 0.047 0.000 1.002 530 L CA -0.627 54.214 54.840 0.001 0.000 0.818 530 L CB 1.928 43.942 42.059 -0.075 0.000 1.298 530 L HN 0.430 nan 8.230 nan 0.000 0.420 531 E N 2.822 123.044 120.200 0.036 0.000 2.210 531 E HA 0.697 4.995 4.350 -0.086 0.000 0.266 531 E C -1.682 174.854 176.600 -0.106 0.000 0.883 531 E CA -0.483 55.911 56.400 -0.011 0.000 0.761 531 E CB 1.793 31.549 29.700 0.093 0.000 1.156 531 E HN 0.486 nan 8.360 nan 0.000 0.412 532 L N 2.512 123.627 121.223 -0.180 0.000 2.309 532 L HA 0.691 4.979 4.340 -0.086 0.000 0.261 532 L C -0.930 175.837 176.870 -0.171 0.000 1.021 532 L CA -1.156 53.594 54.840 -0.151 0.000 0.823 532 L CB 2.220 44.187 42.059 -0.155 0.000 1.366 532 L HN 0.586 nan 8.230 nan 0.000 0.423 533 C N 0.738 119.948 119.300 -0.150 0.000 2.609 533 C HA 0.635 5.044 4.460 -0.086 0.000 0.313 533 C C 0.031 174.948 174.990 -0.122 0.000 1.175 533 C CA -0.495 58.437 59.018 -0.144 0.000 1.434 533 C CB 2.023 29.674 27.740 -0.148 0.000 2.005 533 C HN 0.884 nan 8.230 nan 0.000 0.471 534 R N 0.000 120.438 120.500 -0.103 0.000 2.786 534 R HA 0.000 4.288 4.340 -0.086 0.000 0.208 534 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 534 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 534 R HN 0.000 nan 8.270 nan 0.000 0.535