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 3g99_1_B DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EAR 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 0.000 175.335 175.328 0.012 0.000 0.000 438 H CA 0.000 56.053 56.048 0.008 0.000 0.000 438 H CB 0.000 29.764 29.762 0.004 0.000 0.000 439 M N 1.637 120.743 119.600 -0.824 0.000 2.393 439 M HA 0.567 5.051 4.480 0.007 0.000 0.299 439 M C -0.672 175.456 176.300 -0.286 0.000 1.103 439 M CA -0.840 54.154 55.300 -0.510 0.000 0.910 439 M CB 2.896 35.154 32.600 -0.570 0.000 1.659 439 M HN 0.227 nan 8.290 nan 0.000 0.445 440 C N 4.396 123.610 119.300 -0.143 0.000 2.465 440 C HA 0.073 4.537 4.460 0.007 0.000 0.402 440 C C 1.652 176.598 174.990 -0.074 0.000 1.448 440 C CA -0.029 58.946 59.018 -0.072 0.000 1.589 440 C CB -0.617 27.096 27.740 -0.044 0.000 2.535 440 C HN 1.050 nan 8.230 nan 0.000 0.600 441 L N 5.164 126.360 121.223 -0.046 0.000 2.478 441 L HA -0.011 4.333 4.340 0.007 0.000 0.223 441 L C 1.922 178.772 176.870 -0.034 0.000 1.140 441 L CA 0.674 55.491 54.840 -0.039 0.000 0.842 441 L CB -0.264 41.780 42.059 -0.025 0.000 0.953 441 L HN 0.779 nan 8.230 nan 0.000 0.452 442 V N -0.866 119.029 119.914 -0.032 0.000 2.492 442 V HA -0.153 3.971 4.120 0.007 0.000 0.241 442 V C 1.888 177.954 176.094 -0.047 0.000 1.041 442 V CA 1.370 63.651 62.300 -0.032 0.000 1.057 442 V CB 0.612 32.425 31.823 -0.018 0.000 0.711 442 V HN 0.725 nan 8.190 nan 0.000 0.468 443 C N -2.204 117.064 119.300 -0.054 0.000 3.642 443 C HA 0.491 4.955 4.460 0.007 0.000 0.305 443 C C 1.484 176.439 174.990 -0.058 0.000 1.492 443 C CA -0.014 58.965 59.018 -0.065 0.000 1.809 443 C CB 0.095 27.786 27.740 -0.082 0.000 2.639 443 C HN 0.467 nan 8.230 nan 0.000 0.672 444 S N 1.150 116.814 115.700 -0.060 0.000 3.146 444 S HA -0.199 4.275 4.470 0.007 0.000 0.285 444 S C 0.193 174.754 174.600 -0.065 0.000 1.293 444 S CA 1.558 59.718 58.200 -0.067 0.000 1.137 444 S CB -1.548 61.623 63.200 -0.049 0.000 1.357 444 S HN 0.921 nan 8.310 nan 0.000 0.678 445 D N 1.268 121.633 120.400 -0.058 0.000 2.228 445 D HA 0.175 4.818 4.640 0.007 0.000 0.259 445 D C 0.556 176.823 176.300 -0.055 0.000 1.249 445 D CA 0.088 54.061 54.000 -0.046 0.000 0.997 445 D CB 0.326 41.103 40.800 -0.039 0.000 1.151 445 D HN 0.295 nan 8.370 nan 0.000 0.536 446 E N -0.367 119.812 120.200 -0.034 0.000 2.130 446 E HA 0.434 4.788 4.350 0.007 0.000 0.284 446 E C -0.844 175.747 176.600 -0.015 0.000 1.018 446 E CA -0.564 55.818 56.400 -0.029 0.000 0.817 446 E CB 1.274 30.972 29.700 -0.004 0.000 1.078 446 E HN 0.395 nan 8.360 nan 0.000 0.396 447 A N 2.635 125.436 122.820 -0.031 0.000 2.492 447 A HA 0.043 4.367 4.320 0.007 0.000 0.254 447 A C 1.190 178.809 177.584 0.059 0.000 1.091 447 A CA 0.140 52.186 52.037 0.014 0.000 0.768 447 A CB 0.213 19.202 19.000 -0.018 0.000 1.028 447 A HN 0.676 nan 8.150 nan 0.000 0.498 448 S N 2.015 117.793 115.700 0.130 0.000 2.503 448 S HA 0.486 4.960 4.470 0.007 0.000 0.217 448 S C 0.914 175.600 174.600 0.143 0.000 0.999 448 S CA 0.614 58.906 58.200 0.152 0.000 0.914 448 S CB -0.168 63.139 63.200 0.178 0.000 0.782 448 S HN 2.194 nan 8.310 nan 0.000 0.520 449 G N -0.547 108.318 108.800 0.108 0.000 2.344 449 G HA2 0.272 4.236 3.960 0.007 0.000 0.282 449 G HA3 0.272 4.236 3.960 0.007 0.000 0.282 449 G C -1.697 173.017 174.900 -0.309 0.000 1.281 449 G CA -0.341 44.675 45.100 -0.139 0.000 0.877 449 G HN 0.272 nan 8.290 nan 0.000 0.494 450 C N 2.180 121.227 119.300 -0.421 0.000 2.223 450 C HA 0.693 5.157 4.460 0.007 0.000 0.324 450 C C -0.254 174.439 174.990 -0.496 0.000 1.196 450 C CA -0.604 58.219 59.018 -0.325 0.000 1.628 450 C CB -1.631 26.006 27.740 -0.172 0.000 2.229 450 C HN 0.534 nan 8.230 nan 0.000 0.486 451 H N 3.359 122.409 119.070 -0.033 0.000 2.469 451 H HA 0.197 4.755 4.556 0.004 0.000 0.342 451 H C 0.060 175.402 175.328 0.024 0.000 1.115 451 H CA -0.370 55.629 56.048 -0.083 0.000 1.204 451 H CB 0.637 30.422 29.762 0.038 0.000 1.492 451 H HN 0.763 nan 8.280 nan 0.000 0.499 452 Y N 1.286 121.670 120.300 0.139 0.000 3.414 452 Y HA -0.316 4.239 4.550 0.008 0.000 0.214 452 Y C 1.613 177.530 175.900 0.027 0.000 1.153 452 Y CA 1.305 59.469 58.100 0.106 0.000 1.363 452 Y CB -1.776 36.795 38.460 0.186 0.000 1.370 452 Y HN 1.144 nan 8.280 nan 0.000 0.605 453 G N -3.026 105.820 108.800 0.076 0.000 2.253 453 G HA2 -0.111 3.853 3.960 0.007 0.000 0.209 453 G HA3 -0.111 3.853 3.960 0.007 0.000 0.209 453 G C -0.266 174.639 174.900 0.008 0.000 0.997 453 G CA -0.320 44.800 45.100 0.035 0.000 0.640 453 G HN 0.573 nan 8.290 nan 0.000 0.496 454 V N 1.297 121.221 119.914 0.018 0.000 2.735 454 V HA 0.685 4.809 4.120 0.007 0.000 0.310 454 V C 0.271 176.380 176.094 0.024 0.000 1.061 454 V CA -0.882 61.421 62.300 0.006 0.000 0.913 454 V CB 1.932 33.745 31.823 -0.017 0.000 1.005 454 V HN 0.497 nan 8.190 nan 0.000 0.428 455 L N 5.166 126.395 121.223 0.009 0.000 2.623 455 L HA 0.398 4.742 4.340 0.007 0.000 0.281 455 L C 0.544 177.450 176.870 0.061 0.000 1.150 455 L CA 1.118 55.970 54.840 0.020 0.000 0.965 455 L CB -0.339 41.721 42.059 0.001 0.000 1.303 455 L HN 1.035 nan 8.230 nan 0.000 0.467 456 T N 1.512 116.172 114.554 0.176 0.000 2.858 456 T HA 0.672 5.026 4.350 0.007 0.000 0.285 456 T C 0.352 175.142 174.700 0.149 0.000 1.052 456 T CA -0.358 61.829 62.100 0.145 0.000 1.009 456 T CB 0.975 69.927 68.868 0.141 0.000 1.241 456 T HN 0.730 nan 8.240 nan 0.000 0.542 457 C N -0.262 119.062 119.300 0.041 0.000 2.345 457 C HA 0.881 5.345 4.460 0.007 0.000 0.369 457 C C 2.359 177.294 174.990 -0.092 0.000 1.273 457 C CA 0.015 59.035 59.018 0.003 0.000 2.310 457 C CB -0.242 27.491 27.740 -0.012 0.000 2.219 457 C HN 1.109 nan 8.230 nan 0.000 0.587 458 G N 0.682 109.430 108.800 -0.088 0.000 2.443 458 G HA2 -0.045 3.919 3.960 0.007 0.000 0.219 458 G HA3 -0.045 3.919 3.960 0.007 0.000 0.219 458 G C 1.466 176.334 174.900 -0.053 0.000 1.131 458 G CA 1.067 46.089 45.100 -0.129 0.000 0.775 458 G HN 0.791 nan 8.290 nan 0.000 0.547 459 S N 0.035 115.724 115.700 -0.018 0.000 2.348 459 S HA -0.171 4.303 4.470 0.007 0.000 0.221 459 S C 2.424 177.066 174.600 0.071 0.000 1.033 459 S CA 1.290 59.500 58.200 0.017 0.000 1.010 459 S CB -0.632 62.562 63.200 -0.011 0.000 0.891 459 S HN 0.500 nan 8.310 nan 0.000 0.442 460 C N 1.977 121.308 119.300 0.050 0.000 2.440 460 C HA 0.003 4.467 4.460 0.007 0.000 0.278 460 C C 2.741 177.859 174.990 0.213 0.000 1.295 460 C CA 0.613 59.708 59.018 0.129 0.000 1.738 460 C CB -0.996 26.781 27.740 0.061 0.000 1.987 460 C HN 0.661 nan 8.230 nan 0.000 0.492 461 K N 1.031 121.489 120.400 0.096 0.000 2.001 461 K HA -0.202 4.122 4.320 0.007 0.000 0.214 461 K C 1.832 178.582 176.600 0.251 0.000 1.050 461 K CA 2.135 58.523 56.287 0.167 0.000 0.934 461 K CB -0.381 32.006 32.500 -0.189 0.000 0.718 461 K HN 0.316 nan 8.250 nan 0.000 0.443 462 V N 1.042 121.049 119.914 0.156 0.000 2.453 462 V HA -0.180 3.943 4.120 0.007 0.000 0.247 462 V C 2.112 178.277 176.094 0.118 0.000 1.048 462 V CA 1.744 64.121 62.300 0.128 0.000 1.049 462 V CB -0.630 31.247 31.823 0.091 0.000 0.672 462 V HN 0.395 nan 8.190 nan 0.000 0.457 463 F N 0.432 120.406 119.950 0.040 0.000 2.126 463 F HA -0.251 4.279 4.527 0.005 0.000 0.299 463 F C 2.059 177.875 175.800 0.027 0.000 1.096 463 F CA 1.965 59.976 58.000 0.018 0.000 1.255 463 F CB -0.480 38.527 39.000 0.012 0.000 0.997 463 F HN 0.210 nan 8.300 nan 0.000 0.479 464 F N 1.500 121.405 119.950 -0.074 0.000 2.102 464 F HA -0.148 4.383 4.527 0.006 0.000 0.298 464 F C 2.532 178.129 175.800 -0.339 0.000 1.105 464 F CA 2.282 60.168 58.000 -0.189 0.000 1.239 464 F CB -0.877 38.096 39.000 -0.044 0.000 0.991 464 F HN -0.009 nan 8.300 nan 0.000 0.474 465 K N 0.123 120.278 120.400 -0.409 0.000 2.032 465 K HA -0.217 4.107 4.320 0.007 0.000 0.209 465 K C 2.316 178.675 176.600 -0.401 0.000 1.048 465 K CA 1.783 57.785 56.287 -0.476 0.000 0.927 465 K CB -0.177 32.186 32.500 -0.227 0.000 0.712 465 K HN 0.214 nan 8.250 nan 0.000 0.441 466 R N -0.126 120.182 120.500 -0.319 0.000 2.081 466 R HA -0.107 4.237 4.340 0.007 0.000 0.235 466 R C 2.424 178.535 176.300 -0.315 0.000 1.131 466 R CA 1.256 57.206 56.100 -0.249 0.000 0.960 466 R CB -0.406 29.794 30.300 -0.166 0.000 0.856 466 R HN 0.277 nan 8.270 nan 0.000 0.436 467 A N 0.682 123.112 122.820 -0.650 0.000 1.883 467 A HA -0.161 4.163 4.320 0.007 0.000 0.217 467 A C 2.298 179.496 177.584 -0.644 0.000 1.186 467 A CA 1.916 53.459 52.037 -0.823 0.000 0.624 467 A CB -0.718 17.405 19.000 -1.461 0.000 0.822 467 A HN 0.284 nan 8.150 nan 0.000 0.444 468 V N -1.053 118.486 119.914 -0.624 0.000 2.649 468 V HA -0.066 4.058 4.120 0.007 0.000 0.248 468 V C 1.871 177.813 176.094 -0.253 0.000 1.054 468 V CA 2.187 64.262 62.300 -0.374 0.000 1.073 468 V CB -0.376 31.201 31.823 -0.410 0.000 0.699 468 V HN 0.590 nan 8.190 nan 0.000 0.463 469 E N 1.075 121.116 120.200 -0.265 0.000 2.042 469 E HA 0.154 4.508 4.350 0.007 0.000 0.189 469 E C 1.535 178.024 176.600 -0.186 0.000 0.974 469 E CA 0.675 56.962 56.400 -0.189 0.000 0.806 469 E CB -0.401 29.198 29.700 -0.169 0.000 0.769 469 E HN 0.681 nan 8.360 nan 0.000 0.451 470 G N 1.070 109.745 108.800 -0.209 0.000 2.712 470 G HA2 0.056 4.020 3.960 0.007 0.000 0.258 470 G HA3 0.056 4.020 3.960 0.007 0.000 0.258 470 G C -0.183 174.483 174.900 -0.390 0.000 1.241 470 G CA -0.270 44.640 45.100 -0.317 0.000 0.923 470 G HN -0.021 nan 8.290 nan 0.000 0.548 471 Q N 0.324 119.782 119.800 -0.572 0.000 2.310 471 Q HA 0.412 4.756 4.340 0.007 0.000 0.270 471 Q C -1.288 174.289 176.000 -0.705 0.000 1.025 471 Q CA -0.616 54.917 55.803 -0.450 0.000 0.772 471 Q CB 2.188 30.770 28.738 -0.261 0.000 1.253 471 Q HN 0.756 nan 8.270 nan 0.000 0.450 472 H N -0.272 118.565 119.070 -0.387 0.000 2.985 472 H HA 0.442 5.002 4.556 0.006 0.000 0.360 472 H C -1.058 174.002 175.328 -0.447 0.000 1.221 472 H CA -1.010 54.790 56.048 -0.413 0.000 1.121 472 H CB 0.883 30.305 29.762 -0.566 0.000 1.854 472 H HN 0.432 nan 8.280 nan 0.000 0.551 473 N N 0.937 119.559 118.700 -0.131 0.000 2.621 473 N HA 0.182 4.926 4.740 0.007 0.000 0.237 473 N C -1.206 174.317 175.510 0.020 0.000 0.997 473 N CA -0.484 52.514 53.050 -0.087 0.000 0.918 473 N CB 0.537 39.014 38.487 -0.017 0.000 1.122 473 N HN 0.302 nan 8.380 nan 0.000 0.510 474 Y N 1.949 122.291 120.300 0.069 0.000 2.544 474 Y HA 0.187 4.741 4.550 0.007 0.000 0.330 474 Y C 0.085 176.026 175.900 0.069 0.000 1.136 474 Y CA -0.516 57.620 58.100 0.062 0.000 1.417 474 Y CB 0.261 38.770 38.460 0.082 0.000 1.229 474 Y HN 0.351 nan 8.280 nan 0.000 0.532 475 L N 4.360 125.711 121.223 0.213 0.000 2.362 475 L HA 0.528 4.872 4.340 0.007 0.000 0.275 475 L C -0.689 176.240 176.870 0.099 0.000 0.998 475 L CA -0.950 53.969 54.840 0.131 0.000 0.820 475 L CB 1.397 43.510 42.059 0.091 0.000 1.270 475 L HN 0.806 nan 8.230 nan 0.000 0.415 476 C N 3.891 123.237 119.300 0.076 0.000 2.644 476 C HA 0.595 5.058 4.460 0.007 0.000 0.417 476 C C 1.628 176.640 174.990 0.035 0.000 1.304 476 C CA 0.137 59.182 59.018 0.046 0.000 2.035 476 C CB 0.130 27.892 27.740 0.037 0.000 2.673 476 C HN 0.985 nan 8.230 nan 0.000 0.602 477 A N 4.062 126.895 122.820 0.023 0.000 2.308 477 A HA 0.416 4.740 4.320 0.007 0.000 0.217 477 A C 1.274 178.864 177.584 0.011 0.000 1.216 477 A CA 0.824 52.871 52.037 0.018 0.000 0.864 477 A CB -0.295 18.713 19.000 0.013 0.000 0.902 477 A HN 1.123 nan 8.150 nan 0.000 0.499 478 G N -0.344 108.462 108.800 0.009 0.000 2.754 478 G HA2 0.366 4.330 3.960 0.007 0.000 0.210 478 G HA3 0.366 4.330 3.960 0.007 0.000 0.210 478 G C 0.716 175.621 174.900 0.007 0.000 2.092 478 G CA -0.173 44.929 45.100 0.005 0.000 0.766 478 G HN 0.267 nan 8.290 nan 0.000 0.745 479 R N -0.574 119.930 120.500 0.006 0.000 2.518 479 R HA 0.279 4.623 4.340 0.007 0.000 0.419 479 R C 0.048 176.353 176.300 0.008 0.000 0.902 479 R CA -0.062 56.042 56.100 0.007 0.000 1.146 479 R CB 0.014 30.316 30.300 0.004 0.000 1.652 479 R HN 0.546 nan 8.270 nan 0.000 0.555 480 N N 0.890 119.597 118.700 0.011 0.000 2.741 480 N HA -0.212 4.532 4.740 0.007 0.000 0.250 480 N C -0.697 174.817 175.510 0.006 0.000 1.115 480 N CA 1.040 54.098 53.050 0.013 0.000 0.724 480 N CB -0.395 38.102 38.487 0.016 0.000 1.090 480 N HN 0.209 nan 8.380 nan 0.000 0.558 481 D N -0.045 120.356 120.400 0.001 0.000 3.007 481 D HA 0.233 4.877 4.640 0.007 0.000 0.363 481 D C -0.404 175.890 176.300 -0.010 0.000 1.474 481 D CA -0.267 53.731 54.000 -0.004 0.000 0.767 481 D CB -0.055 40.743 40.800 -0.003 0.000 1.227 481 D HN 0.226 nan 8.370 nan 0.000 0.471 482 C N 0.411 119.703 119.300 -0.014 0.000 2.700 482 C HA 0.366 4.830 4.460 0.007 0.000 0.397 482 C C 1.116 176.089 174.990 -0.028 0.000 1.301 482 C CA -0.689 58.316 59.018 -0.022 0.000 2.219 482 C CB -0.154 27.567 27.740 -0.031 0.000 2.699 482 C HN 0.350 nan 8.230 nan 0.000 0.669 483 I N 3.335 123.887 120.570 -0.031 0.000 2.436 483 I HA 0.145 4.319 4.170 0.007 0.000 0.289 483 I C 0.059 176.147 176.117 -0.049 0.000 1.083 483 I CA 0.674 61.953 61.300 -0.035 0.000 1.372 483 I CB 0.126 38.108 38.000 -0.030 0.000 1.408 483 I HN 0.375 nan 8.210 nan 0.000 0.516 484 I N 6.725 127.263 120.570 -0.055 0.000 2.337 484 I HA 0.275 4.449 4.170 0.007 0.000 0.285 484 I C -0.372 175.704 176.117 -0.068 0.000 1.041 484 I CA -0.359 60.896 61.300 -0.076 0.000 1.199 484 I CB 0.167 38.116 38.000 -0.086 0.000 1.370 484 I HN 0.560 nan 8.210 nan 0.000 0.470 485 D N 4.668 125.028 120.400 -0.067 0.000 2.687 485 D HA 0.259 4.903 4.640 0.007 0.000 0.264 485 D C 0.831 177.092 176.300 -0.065 0.000 1.091 485 D CA -0.821 53.145 54.000 -0.058 0.000 1.123 485 D CB 1.233 42.007 40.800 -0.043 0.000 1.407 485 D HN 0.201 nan 8.370 nan 0.000 0.591 486 K N -0.441 119.927 120.400 -0.054 0.000 2.103 486 K HA -0.104 4.219 4.320 0.007 0.000 0.207 486 K C 1.614 178.181 176.600 -0.056 0.000 1.048 486 K CA 1.295 57.550 56.287 -0.054 0.000 0.930 486 K CB -0.225 32.251 32.500 -0.039 0.000 0.716 486 K HN 0.554 nan 8.250 nan 0.000 0.444 487 I N 0.212 120.753 120.570 -0.049 0.000 2.339 487 I HA -0.154 4.020 4.170 0.007 0.000 0.245 487 I C 2.189 178.270 176.117 -0.060 0.000 1.096 487 I CA 0.895 62.167 61.300 -0.047 0.000 1.408 487 I CB -0.062 37.916 38.000 -0.036 0.000 1.092 487 I HN 0.053 nan 8.210 nan 0.000 0.423 488 R N 0.926 121.388 120.500 -0.064 0.000 2.299 488 R HA -0.010 4.334 4.340 0.007 0.000 0.197 488 R C 2.182 178.419 176.300 -0.105 0.000 0.971 488 R CA 0.211 56.268 56.100 -0.072 0.000 1.030 488 R CB -0.196 30.068 30.300 -0.059 0.000 0.932 488 R HN 0.430 nan 8.270 nan 0.000 0.477 489 R N 1.777 122.201 120.500 -0.127 0.000 2.193 489 R HA -0.145 4.199 4.340 0.007 0.000 0.229 489 R C 1.179 177.332 176.300 -0.244 0.000 1.110 489 R CA 1.538 57.520 56.100 -0.197 0.000 0.988 489 R CB -0.282 29.893 30.300 -0.207 0.000 0.871 489 R HN 0.227 nan 8.270 nan 0.000 0.458 490 K N -0.189 120.108 120.400 -0.172 0.000 2.365 490 K HA 0.115 4.439 4.320 0.007 0.000 0.197 490 K C 1.032 177.553 176.600 -0.131 0.000 1.042 490 K CA 0.682 56.873 56.287 -0.159 0.000 0.987 490 K CB 0.043 32.485 32.500 -0.097 0.000 0.779 490 K HN 0.068 nan 8.250 nan 0.000 0.484 491 N N 0.892 119.523 118.700 -0.114 0.000 2.171 491 N HA -0.086 4.658 4.740 0.007 0.000 0.184 491 N C 0.069 175.521 175.510 -0.095 0.000 1.021 491 N CA 0.679 53.678 53.050 -0.084 0.000 0.854 491 N CB -0.084 38.364 38.487 -0.064 0.000 0.994 491 N HN 0.198 nan 8.380 nan 0.000 0.426 492 C N 2.786 122.009 119.300 -0.129 0.000 2.521 492 C HA 0.394 4.858 4.460 0.007 0.000 0.291 492 C C -1.490 173.379 174.990 -0.202 0.000 1.074 492 C CA -1.842 57.103 59.018 -0.122 0.000 1.495 492 C CB 0.431 28.128 27.740 -0.072 0.000 1.862 492 C HN 0.240 nan 8.230 nan 0.000 0.418 493 P HA -0.080 nan 4.420 nan 0.000 0.218 493 P C 1.493 178.610 177.300 -0.305 0.000 1.149 493 P CA 1.759 64.560 63.100 -0.498 0.000 0.817 493 P CB 0.161 31.199 31.700 -1.102 0.000 0.785 494 A N -0.172 122.571 122.820 -0.128 0.000 1.883 494 A HA -0.216 4.108 4.320 0.007 0.000 0.217 494 A C 2.542 180.201 177.584 0.125 0.000 1.186 494 A CA 1.994 54.117 52.037 0.144 0.000 0.624 494 A CB -1.710 17.378 19.000 0.147 0.000 0.822 494 A HN 0.233 nan 8.150 nan 0.000 0.444 495 C N -1.603 117.717 119.300 0.033 0.000 2.457 495 C HA 0.046 4.510 4.460 0.007 0.000 0.278 495 C C 2.801 177.805 174.990 0.023 0.000 1.309 495 C CA 0.927 59.958 59.018 0.021 0.000 1.735 495 C CB -1.193 26.538 27.740 -0.014 0.000 1.992 495 C HN 0.701 nan 8.230 nan 0.000 0.493 496 R N -0.435 120.048 120.500 -0.028 0.000 2.073 496 R HA -0.169 4.175 4.340 0.007 0.000 0.234 496 R C 2.321 178.750 176.300 0.216 0.000 1.134 496 R CA 1.752 57.812 56.100 -0.068 0.000 0.952 496 R CB -0.596 29.435 30.300 -0.448 0.000 0.850 496 R HN 0.576 nan 8.270 nan 0.000 0.433 497 Y N 1.622 122.072 120.300 0.249 0.000 2.145 497 Y HA -0.203 4.350 4.550 0.006 0.000 0.286 497 Y C 2.423 178.471 175.900 0.247 0.000 1.145 497 Y CA 1.893 60.236 58.100 0.406 0.000 1.148 497 Y CB -0.616 38.068 38.460 0.373 0.000 0.981 497 Y HN 0.029 nan 8.280 nan 0.000 0.507 498 R N 0.661 121.222 120.500 0.100 0.000 2.094 498 R HA -0.210 4.134 4.340 0.007 0.000 0.239 498 R C 2.299 178.596 176.300 -0.006 0.000 1.137 498 R CA 2.266 58.343 56.100 -0.039 0.000 0.943 498 R CB -0.252 30.047 30.300 -0.001 0.000 0.850 498 R HN 0.289 nan 8.270 nan 0.000 0.433 499 K N -0.213 120.206 120.400 0.033 0.000 2.113 499 K HA -0.186 4.138 4.320 0.007 0.000 0.208 499 K C 2.248 178.854 176.600 0.010 0.000 1.047 499 K CA 1.681 57.975 56.287 0.012 0.000 0.928 499 K CB -0.203 32.299 32.500 0.004 0.000 0.716 499 K HN 0.337 nan 8.250 nan 0.000 0.446 500 C N 0.885 120.226 119.300 0.068 0.000 2.436 500 C HA -0.084 4.380 4.460 0.007 0.000 0.277 500 C C 2.602 177.539 174.990 -0.088 0.000 1.241 500 C CA 0.527 59.546 59.018 0.001 0.000 1.721 500 C CB -0.850 27.016 27.740 0.209 0.000 2.043 500 C HN 0.418 nan 8.230 nan 0.000 0.472 501 L N 0.289 121.509 121.223 -0.004 0.000 1.989 501 L HA -0.263 4.081 4.340 0.007 0.000 0.211 501 L C 2.770 179.617 176.870 -0.038 0.000 1.071 501 L CA 1.741 56.572 54.840 -0.016 0.000 0.749 501 L CB -0.939 41.065 42.059 -0.091 0.000 0.890 501 L HN 0.472 nan 8.230 nan 0.000 0.431 502 Q N -0.298 119.478 119.800 -0.040 0.000 2.226 502 Q HA -0.138 4.206 4.340 0.007 0.000 0.204 502 Q C 2.060 178.042 176.000 -0.030 0.000 0.975 502 Q CA 1.320 57.106 55.803 -0.030 0.000 0.866 502 Q CB -0.203 28.520 28.738 -0.025 0.000 0.915 502 Q HN 0.553 nan 8.270 nan 0.000 0.440 503 A N -0.106 122.688 122.820 -0.043 0.000 2.259 503 A HA 0.302 4.625 4.320 0.007 0.000 0.208 503 A C 1.439 178.994 177.584 -0.049 0.000 1.201 503 A CA 0.757 52.768 52.037 -0.043 0.000 0.824 503 A CB -0.296 18.674 19.000 -0.049 0.000 0.838 503 A HN 0.460 nan 8.150 nan 0.000 0.485 504 G N -1.552 107.218 108.800 -0.051 0.000 2.175 504 G HA2 -0.252 3.712 3.960 0.007 0.000 0.244 504 G HA3 -0.252 3.712 3.960 0.007 0.000 0.244 504 G C 0.274 175.142 174.900 -0.053 0.000 0.982 504 G CA 0.141 45.221 45.100 -0.032 0.000 0.641 504 G HN 0.397 nan 8.290 nan 0.000 0.527 505 M N 0.168 119.663 119.600 -0.174 0.000 2.245 505 M HA 0.233 4.717 4.480 0.007 0.000 0.335 505 M C 0.485 176.752 176.300 -0.055 0.000 1.155 505 M CA 1.013 56.115 55.300 -0.331 0.000 1.055 505 M CB 0.304 32.245 32.600 -1.099 0.000 1.670 505 M HN 0.401 nan 8.290 nan 0.000 0.447 506 N N 1.304 120.116 118.700 0.186 0.000 2.493 506 N HA 0.217 4.961 4.740 0.007 0.000 0.279 506 N C -0.201 175.559 175.510 0.417 0.000 1.082 506 N CA -0.591 52.654 53.050 0.326 0.000 0.963 506 N CB 1.042 39.640 38.487 0.185 0.000 1.627 506 N HN 0.468 nan 8.380 nan 0.000 0.499 507 L N 1.310 122.752 121.223 0.365 0.000 2.046 507 L HA 0.040 4.384 4.340 0.007 0.000 0.208 507 L C 0.395 177.448 176.870 0.306 0.000 1.077 507 L CA 1.649 56.696 54.840 0.346 0.000 0.747 507 L CB -0.494 41.633 42.059 0.113 0.000 0.896 507 L HN 0.648 nan 8.230 nan 0.000 0.432 508 E N -0.440 119.876 120.200 0.194 0.000 2.070 508 E HA 0.350 4.704 4.350 0.007 0.000 0.282 508 E C 0.529 177.209 176.600 0.132 0.000 1.104 508 E CA 0.545 57.028 56.400 0.138 0.000 0.876 508 E CB 0.973 30.729 29.700 0.094 0.000 1.055 508 E HN 0.235 nan 8.360 nan 0.000 0.401 509 A N 2.512 125.401 122.820 0.116 0.000 1.773 509 A HA 0.411 4.735 4.320 0.007 0.000 0.210 509 A C 1.302 178.915 177.584 0.048 0.000 1.775 509 A CA 0.784 52.871 52.037 0.084 0.000 1.157 509 A CB 0.127 19.184 19.000 0.095 0.000 1.119 509 A HN 0.497 nan 8.150 nan 0.000 0.501 510 R N 0.000 120.523 120.500 0.038 0.000 2.786 510 R HA 0.000 4.344 4.340 0.007 0.000 0.208 510 R CA 0.000 56.111 56.100 0.019 0.000 0.921 510 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535