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 3g8u_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKK 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 0.327 437 S C 0.000 174.676 174.600 0.127 0.000 1.055 437 S CA 0.000 58.232 58.200 0.053 0.000 1.107 437 S CB 0.000 63.221 63.200 0.035 0.000 0.593 438 H N -0.206 118.856 119.070 -0.013 0.000 3.726 438 H HA 0.516 5.084 4.556 0.019 0.000 0.262 438 H C -0.897 174.428 175.328 -0.005 0.000 1.181 438 H CA 0.134 56.177 56.048 -0.009 0.000 1.143 438 H CB 0.320 30.078 29.762 -0.007 0.000 1.627 438 H HN 0.269 nan 8.280 nan 0.000 0.750 439 M N 0.567 120.135 119.600 -0.053 0.000 2.508 439 M HA 0.229 4.720 4.480 0.020 0.000 0.327 439 M C -0.012 176.247 176.300 -0.067 0.000 1.160 439 M CA -0.956 54.285 55.300 -0.099 0.000 0.980 439 M CB 1.195 33.765 32.600 -0.050 0.000 1.693 439 M HN 0.208 nan 8.290 nan 0.000 0.452 440 C N 3.340 122.599 119.300 -0.069 0.000 2.596 440 C HA 0.077 4.549 4.460 0.020 0.000 0.414 440 C C 1.637 176.608 174.990 -0.031 0.000 1.396 440 C CA -0.253 58.743 59.018 -0.036 0.000 1.698 440 C CB -0.473 27.251 27.740 -0.027 0.000 2.572 440 C HN 0.753 nan 8.230 nan 0.000 0.604 441 L N 5.982 127.189 121.223 -0.026 0.000 2.599 441 L HA 0.067 4.419 4.340 0.020 0.000 0.230 441 L C 1.799 178.650 176.870 -0.033 0.000 1.141 441 L CA 1.164 55.986 54.840 -0.030 0.000 0.877 441 L CB -0.515 41.524 42.059 -0.033 0.000 1.009 441 L HN 0.785 nan 8.230 nan 0.000 0.447 442 V N -1.551 118.344 119.914 -0.030 0.000 2.521 442 V HA -0.110 4.022 4.120 0.020 0.000 0.239 442 V C 1.969 178.037 176.094 -0.044 0.000 1.053 442 V CA 1.299 63.578 62.300 -0.035 0.000 1.073 442 V CB 0.389 32.199 31.823 -0.021 0.000 0.746 442 V HN 0.623 nan 8.190 nan 0.000 0.476 443 C N -1.482 117.791 119.300 -0.045 0.000 3.183 443 C HA 0.444 4.916 4.460 0.020 0.000 0.285 443 C C 1.597 176.559 174.990 -0.047 0.000 1.313 443 C CA 0.018 59.003 59.018 -0.055 0.000 1.711 443 C CB 0.112 27.812 27.740 -0.067 0.000 2.135 443 C HN 0.550 nan 8.230 nan 0.000 0.651 444 S N 0.889 116.564 115.700 -0.042 0.000 3.127 444 S HA -0.189 4.293 4.470 0.020 0.000 0.281 444 S C -0.047 174.524 174.600 -0.048 0.000 1.293 444 S CA 1.499 59.674 58.200 -0.041 0.000 1.156 444 S CB -1.750 61.430 63.200 -0.033 0.000 1.389 444 S HN 0.915 nan 8.310 nan 0.000 0.672 445 D N 1.559 121.928 120.400 -0.053 0.000 2.440 445 D HA 0.261 4.913 4.640 0.020 0.000 0.269 445 D C 0.366 176.610 176.300 -0.095 0.000 1.249 445 D CA -0.318 53.647 54.000 -0.058 0.000 1.055 445 D CB 0.383 41.155 40.800 -0.047 0.000 1.104 445 D HN 0.313 nan 8.370 nan 0.000 0.561 446 E N -0.099 120.033 120.200 -0.113 0.000 2.166 446 E HA 0.372 4.734 4.350 0.020 0.000 0.279 446 E C -0.957 175.520 176.600 -0.206 0.000 1.095 446 E CA -0.632 55.633 56.400 -0.225 0.000 0.888 446 E CB 0.511 30.106 29.700 -0.174 0.000 1.041 446 E HN 0.410 nan 8.360 nan 0.000 0.414 447 A N 3.437 126.100 122.820 -0.262 0.000 2.445 447 A HA 0.076 4.408 4.320 0.020 0.000 0.242 447 A C 0.813 178.358 177.584 -0.064 0.000 1.075 447 A CA 0.290 52.256 52.037 -0.117 0.000 0.777 447 A CB 0.421 19.365 19.000 -0.092 0.000 1.013 447 A HN 0.710 nan 8.150 nan 0.000 0.493 448 S N 0.931 116.671 115.700 0.067 0.000 2.602 448 S HA 0.539 5.021 4.470 0.020 0.000 0.240 448 S C 0.679 175.348 174.600 0.115 0.000 0.992 448 S CA 0.522 58.794 58.200 0.120 0.000 0.971 448 S CB -0.758 62.533 63.200 0.152 0.000 0.855 448 S HN 2.588 nan 8.310 nan 0.000 0.481 449 G N -0.018 108.775 108.800 -0.010 0.000 2.331 449 G HA2 0.031 4.003 3.960 0.020 0.000 0.402 449 G HA3 0.031 4.003 3.960 0.020 0.000 0.402 449 G C -0.886 173.720 174.900 -0.489 0.000 1.275 449 G CA -0.602 44.373 45.100 -0.207 0.000 1.003 449 G HN 0.499 nan 8.290 nan 0.000 0.500 450 C N 1.528 120.523 119.300 -0.508 0.000 2.435 450 C HA 0.765 5.237 4.460 0.020 0.000 0.375 450 C C -0.045 174.467 174.990 -0.796 0.000 1.281 450 C CA -0.317 58.420 59.018 -0.469 0.000 1.963 450 C CB -0.469 27.131 27.740 -0.234 0.000 2.490 450 C HN 0.659 nan 8.230 nan 0.000 0.557 451 H N 2.018 121.020 119.070 -0.113 0.000 2.771 451 H HA 0.235 4.801 4.556 0.017 0.000 0.361 451 H C -0.371 174.849 175.328 -0.181 0.000 1.108 451 H CA -0.472 55.425 56.048 -0.251 0.000 1.201 451 H CB 0.717 30.338 29.762 -0.235 0.000 1.681 451 H HN 0.766 nan 8.280 nan 0.000 0.534 452 Y N 0.999 121.370 120.300 0.118 0.000 3.617 452 Y HA -0.246 4.310 4.550 0.009 0.000 0.215 452 Y C 1.602 177.486 175.900 -0.026 0.000 1.178 452 Y CA 1.585 59.723 58.100 0.063 0.000 1.517 452 Y CB -1.962 36.548 38.460 0.083 0.000 1.457 452 Y HN 1.183 nan 8.280 nan 0.000 0.615 453 G N -2.550 106.269 108.800 0.032 0.000 2.175 453 G HA2 -0.103 3.869 3.960 0.020 0.000 0.244 453 G HA3 -0.103 3.869 3.960 0.020 0.000 0.244 453 G C -0.257 174.620 174.900 -0.038 0.000 0.982 453 G CA -0.178 44.919 45.100 -0.004 0.000 0.641 453 G HN 0.769 nan 8.290 nan 0.000 0.527 454 V N 1.046 120.932 119.914 -0.048 0.000 2.841 454 V HA 0.553 4.684 4.120 0.020 0.000 0.310 454 V C 0.592 176.649 176.094 -0.061 0.000 1.090 454 V CA -0.901 61.366 62.300 -0.056 0.000 0.930 454 V CB 2.146 33.930 31.823 -0.066 0.000 1.014 454 V HN 0.375 nan 8.190 nan 0.000 0.425 455 L N 5.149 126.335 121.223 -0.061 0.000 2.638 455 L HA 0.387 4.739 4.340 0.020 0.000 0.273 455 L C 0.308 177.168 176.870 -0.017 0.000 1.147 455 L CA 0.703 55.507 54.840 -0.060 0.000 0.941 455 L CB 0.251 42.284 42.059 -0.043 0.000 1.251 455 L HN 1.062 nan 8.230 nan 0.000 0.479 456 T N 0.847 115.424 114.554 0.038 0.000 2.864 456 T HA 0.423 4.784 4.350 0.020 0.000 0.299 456 T C 0.056 174.850 174.700 0.157 0.000 1.166 456 T CA -0.846 61.317 62.100 0.105 0.000 1.007 456 T CB 1.281 70.248 68.868 0.165 0.000 1.219 456 T HN 0.699 nan 8.240 nan 0.000 0.506 457 C N 0.291 119.641 119.300 0.084 0.000 2.553 457 C HA 0.845 5.317 4.460 0.020 0.000 0.345 457 C C 2.363 177.377 174.990 0.039 0.000 1.369 457 C CA 0.196 59.248 59.018 0.058 0.000 2.447 457 C CB -0.587 27.155 27.740 0.004 0.000 2.358 457 C HN 1.159 nan 8.230 nan 0.000 0.676 458 G N 0.564 109.359 108.800 -0.008 0.000 2.408 458 G HA2 -0.112 3.860 3.960 0.020 0.000 0.217 458 G HA3 -0.112 3.860 3.960 0.020 0.000 0.217 458 G C 1.656 176.542 174.900 -0.023 0.000 1.150 458 G CA 1.258 46.308 45.100 -0.084 0.000 0.776 458 G HN 1.120 nan 8.290 nan 0.000 0.542 459 S N -0.033 115.676 115.700 0.015 0.000 2.368 459 S HA -0.157 4.325 4.470 0.020 0.000 0.224 459 S C 2.291 176.961 174.600 0.117 0.000 1.029 459 S CA 1.411 59.642 58.200 0.052 0.000 0.988 459 S CB -0.911 62.304 63.200 0.024 0.000 0.838 459 S HN 0.310 nan 8.310 nan 0.000 0.462 460 C N 1.997 121.359 119.300 0.103 0.000 2.432 460 C HA 0.134 4.606 4.460 0.020 0.000 0.280 460 C C 2.766 177.932 174.990 0.294 0.000 1.353 460 C CA 0.810 59.942 59.018 0.191 0.000 1.766 460 C CB -1.154 26.654 27.740 0.112 0.000 1.924 460 C HN 0.777 nan 8.230 nan 0.000 0.509 461 K N 0.920 121.429 120.400 0.181 0.000 2.009 461 K HA -0.171 4.161 4.320 0.020 0.000 0.210 461 K C 2.015 178.820 176.600 0.342 0.000 1.049 461 K CA 1.881 58.301 56.287 0.222 0.000 0.929 461 K CB -0.443 31.938 32.500 -0.200 0.000 0.714 461 K HN 0.302 nan 8.250 nan 0.000 0.440 462 V N 0.811 120.851 119.914 0.209 0.000 2.719 462 V HA -0.110 4.022 4.120 0.020 0.000 0.252 462 V C 1.872 178.081 176.094 0.192 0.000 1.065 462 V CA 1.315 63.725 62.300 0.184 0.000 1.086 462 V CB -0.532 31.357 31.823 0.110 0.000 0.700 462 V HN 0.463 nan 8.190 nan 0.000 0.467 463 F N 0.574 120.600 119.950 0.127 0.000 2.069 463 F HA -0.255 4.286 4.527 0.022 0.000 0.298 463 F C 1.952 177.861 175.800 0.182 0.000 1.113 463 F CA 2.659 60.736 58.000 0.129 0.000 1.214 463 F CB -0.599 38.474 39.000 0.120 0.000 0.978 463 F HN 0.300 nan 8.300 nan 0.000 0.474 464 F N 1.498 121.537 119.950 0.147 0.000 2.126 464 F HA -0.172 4.365 4.527 0.017 0.000 0.299 464 F C 2.345 178.067 175.800 -0.130 0.000 1.096 464 F CA 2.097 60.125 58.000 0.046 0.000 1.255 464 F CB -0.644 38.449 39.000 0.155 0.000 0.997 464 F HN -0.027 nan 8.300 nan 0.000 0.479 465 K N 0.673 120.982 120.400 -0.151 0.000 2.057 465 K HA -0.114 4.218 4.320 0.020 0.000 0.206 465 K C 2.203 178.623 176.600 -0.300 0.000 1.050 465 K CA 1.528 57.631 56.287 -0.308 0.000 0.935 465 K CB -0.359 32.126 32.500 -0.025 0.000 0.715 465 K HN 0.221 nan 8.250 nan 0.000 0.439 466 R N -0.435 119.928 120.500 -0.229 0.000 2.075 466 R HA 0.033 4.384 4.340 0.020 0.000 0.232 466 R C 2.303 178.411 176.300 -0.320 0.000 1.126 466 R CA 1.256 57.223 56.100 -0.221 0.000 0.963 466 R CB -0.419 29.785 30.300 -0.160 0.000 0.858 466 R HN 0.280 nan 8.270 nan 0.000 0.435 467 A N 0.252 122.779 122.820 -0.488 0.000 1.930 467 A HA -0.094 4.238 4.320 0.020 0.000 0.217 467 A C 2.225 179.542 177.584 -0.445 0.000 1.175 467 A CA 1.155 52.876 52.037 -0.526 0.000 0.627 467 A CB -0.469 18.081 19.000 -0.750 0.000 0.815 467 A HN 0.197 nan 8.150 nan 0.000 0.443 468 V N -0.559 119.030 119.914 -0.540 0.000 2.591 468 V HA -0.111 4.021 4.120 0.020 0.000 0.249 468 V C 2.309 178.252 176.094 -0.252 0.000 1.053 468 V CA 2.455 64.494 62.300 -0.435 0.000 1.068 468 V CB -0.042 31.288 31.823 -0.822 0.000 0.689 468 V HN 0.661 nan 8.190 nan 0.000 0.462 469 E N -0.462 119.581 120.200 -0.262 0.000 2.250 469 E HA 0.166 4.528 4.350 0.020 0.000 0.192 469 E C 1.234 177.737 176.600 -0.163 0.000 0.986 469 E CA 0.740 57.032 56.400 -0.180 0.000 0.849 469 E CB 0.159 29.764 29.700 -0.158 0.000 0.797 469 E HN 0.644 nan 8.360 nan 0.000 0.482 470 G N -0.694 107.991 108.800 -0.193 0.000 2.849 470 G HA2 0.285 4.257 3.960 0.020 0.000 0.174 470 G HA3 0.285 4.257 3.960 0.020 0.000 0.174 470 G C -0.655 174.078 174.900 -0.279 0.000 1.370 470 G CA -0.519 44.462 45.100 -0.199 0.000 1.040 470 G HN 0.062 nan 8.290 nan 0.000 0.582 471 Q N -0.032 119.570 119.800 -0.330 0.000 2.260 471 Q HA 0.355 4.706 4.340 0.020 0.000 0.242 471 Q C -0.340 175.277 176.000 -0.638 0.000 0.932 471 Q CA -0.296 55.205 55.803 -0.504 0.000 0.891 471 Q CB 1.044 29.544 28.738 -0.397 0.000 1.222 471 Q HN 0.739 nan 8.270 nan 0.000 0.453 472 H N 0.122 118.807 119.070 -0.640 0.000 2.471 472 H HA 0.276 4.843 4.556 0.018 0.000 0.234 472 H C -0.742 174.060 175.328 -0.876 0.000 1.388 472 H CA -0.487 54.911 56.048 -1.083 0.000 1.198 472 H CB -0.009 29.125 29.762 -1.048 0.000 1.714 472 H HN 0.435 nan 8.280 nan 0.000 0.536 473 N N 1.754 120.037 118.700 -0.696 0.000 3.331 473 N HA 0.040 4.792 4.740 0.020 0.000 0.303 473 N C -1.028 174.369 175.510 -0.188 0.000 1.326 473 N CA -0.244 52.610 53.050 -0.326 0.000 1.207 473 N CB -0.367 37.979 38.487 -0.234 0.000 1.477 473 N HN 0.266 nan 8.380 nan 0.000 0.541 474 Y N 0.029 120.348 120.300 0.032 0.000 2.316 474 Y HA 0.413 4.974 4.550 0.018 0.000 0.324 474 Y C 0.437 176.373 175.900 0.060 0.000 1.267 474 Y CA -0.686 57.446 58.100 0.054 0.000 1.311 474 Y CB 0.892 39.412 38.460 0.099 0.000 1.267 474 Y HN 0.019 nan 8.280 nan 0.000 0.516 475 L N 2.214 123.570 121.223 0.222 0.000 2.341 475 L HA 0.449 4.801 4.340 0.020 0.000 0.278 475 L C -0.588 176.350 176.870 0.113 0.000 1.005 475 L CA -0.748 54.173 54.840 0.136 0.000 0.818 475 L CB 1.696 43.809 42.059 0.089 0.000 1.259 475 L HN 0.666 nan 8.230 nan 0.000 0.418 476 C N 2.310 121.667 119.300 0.095 0.000 2.527 476 C HA 0.559 5.030 4.460 0.020 0.000 0.396 476 C C 1.548 176.566 174.990 0.047 0.000 1.289 476 C CA -0.230 58.828 59.018 0.066 0.000 2.047 476 C CB 0.586 28.365 27.740 0.064 0.000 2.568 476 C HN 0.977 nan 8.230 nan 0.000 0.573 477 A N 4.251 127.092 122.820 0.034 0.000 2.251 477 A HA 0.427 4.759 4.320 0.020 0.000 0.209 477 A C 1.155 178.751 177.584 0.020 0.000 1.187 477 A CA 0.882 52.934 52.037 0.025 0.000 0.823 477 A CB -0.370 18.642 19.000 0.020 0.000 0.846 477 A HN 1.154 nan 8.150 nan 0.000 0.486 478 G N -0.482 108.331 108.800 0.021 0.000 3.414 478 G HA2 0.402 4.374 3.960 0.020 0.000 0.189 478 G HA3 0.402 4.374 3.960 0.020 0.000 0.189 478 G C 0.316 175.228 174.900 0.020 0.000 1.329 478 G CA -0.176 44.934 45.100 0.016 0.000 0.851 478 G HN 0.261 nan 8.290 nan 0.000 0.671 479 R N 0.131 120.641 120.500 0.018 0.000 2.903 479 R HA 0.231 4.582 4.340 0.020 0.000 0.363 479 R C -0.118 176.195 176.300 0.023 0.000 1.161 479 R CA -0.047 56.064 56.100 0.019 0.000 1.109 479 R CB -1.258 29.050 30.300 0.013 0.000 1.399 479 R HN 0.559 nan 8.270 nan 0.000 0.587 480 N N 1.685 120.404 118.700 0.031 0.000 2.666 480 N HA -0.232 4.520 4.740 0.020 0.000 0.249 480 N C -0.750 174.777 175.510 0.028 0.000 1.063 480 N CA 1.466 54.539 53.050 0.038 0.000 0.750 480 N CB -0.310 38.205 38.487 0.045 0.000 0.992 480 N HN 0.659 nan 8.380 nan 0.000 0.542 481 D N -1.877 118.534 120.400 0.018 0.000 2.785 481 D HA 0.099 4.751 4.640 0.020 0.000 0.324 481 D C -0.398 175.903 176.300 0.002 0.000 1.523 481 D CA -0.432 53.574 54.000 0.010 0.000 0.789 481 D CB -0.824 39.980 40.800 0.008 0.000 1.171 481 D HN 0.116 nan 8.370 nan 0.000 0.447 482 C N 1.165 120.466 119.300 0.002 0.000 2.634 482 C HA 0.173 4.645 4.460 0.020 0.000 0.417 482 C C 1.258 176.238 174.990 -0.017 0.000 1.334 482 C CA -0.442 58.571 59.018 -0.008 0.000 1.829 482 C CB -0.590 27.142 27.740 -0.012 0.000 2.665 482 C HN 0.351 nan 8.230 nan 0.000 0.614 483 I N 4.470 125.028 120.570 -0.020 0.000 2.533 483 I HA 0.126 4.308 4.170 0.020 0.000 0.284 483 I C 0.185 176.279 176.117 -0.038 0.000 1.109 483 I CA 0.581 61.866 61.300 -0.026 0.000 1.412 483 I CB 0.243 38.230 38.000 -0.022 0.000 1.396 483 I HN 0.406 nan 8.210 nan 0.000 0.543 484 I N 6.526 127.069 120.570 -0.046 0.000 2.460 484 I HA 0.218 4.400 4.170 0.020 0.000 0.277 484 I C -0.215 175.865 176.117 -0.062 0.000 1.057 484 I CA -0.440 60.820 61.300 -0.066 0.000 1.179 484 I CB 0.023 37.973 38.000 -0.083 0.000 1.329 484 I HN 0.567 nan 8.210 nan 0.000 0.478 485 D N 4.552 124.918 120.400 -0.056 0.000 2.624 485 D HA 0.256 4.908 4.640 0.020 0.000 0.257 485 D C 1.008 177.276 176.300 -0.054 0.000 1.167 485 D CA -0.667 53.304 54.000 -0.049 0.000 1.086 485 D CB 1.082 41.860 40.800 -0.036 0.000 1.210 485 D HN 0.145 nan 8.370 nan 0.000 0.631 486 K N -1.125 119.248 120.400 -0.044 0.000 2.097 486 K HA -0.058 4.274 4.320 0.020 0.000 0.206 486 K C 1.613 178.187 176.600 -0.044 0.000 1.049 486 K CA 0.858 57.119 56.287 -0.043 0.000 0.933 486 K CB -0.066 32.414 32.500 -0.033 0.000 0.717 486 K HN 0.418 nan 8.250 nan 0.000 0.442 487 I N 0.879 121.425 120.570 -0.039 0.000 2.628 487 I HA -0.045 4.137 4.170 0.020 0.000 0.255 487 I C 1.675 177.764 176.117 -0.046 0.000 1.119 487 I CA 0.993 62.271 61.300 -0.037 0.000 1.448 487 I CB -0.330 37.654 38.000 -0.027 0.000 1.133 487 I HN 0.147 nan 8.210 nan 0.000 0.438 488 R N 0.902 121.374 120.500 -0.048 0.000 2.189 488 R HA -0.102 4.250 4.340 0.020 0.000 0.223 488 R C 2.125 178.377 176.300 -0.080 0.000 1.092 488 R CA 1.004 57.072 56.100 -0.054 0.000 0.989 488 R CB -0.298 29.975 30.300 -0.045 0.000 0.876 488 R HN 0.494 nan 8.270 nan 0.000 0.457 489 R N 0.772 121.213 120.500 -0.099 0.000 2.211 489 R HA -0.161 4.191 4.340 0.020 0.000 0.240 489 R C 1.638 177.824 176.300 -0.189 0.000 1.144 489 R CA 1.479 57.486 56.100 -0.156 0.000 0.992 489 R CB -0.255 29.943 30.300 -0.170 0.000 0.869 489 R HN 0.071 nan 8.270 nan 0.000 0.462 490 K N 0.916 121.239 120.400 -0.128 0.000 2.296 490 K HA 0.022 4.354 4.320 0.020 0.000 0.200 490 K C 1.382 177.927 176.600 -0.092 0.000 1.048 490 K CA 0.986 57.208 56.287 -0.109 0.000 0.966 490 K CB 0.064 32.526 32.500 -0.063 0.000 0.754 490 K HN 0.403 nan 8.250 nan 0.000 0.466 491 N N -0.902 117.749 118.700 -0.081 0.000 2.188 491 N HA -0.116 4.636 4.740 0.020 0.000 0.184 491 N C 0.093 175.565 175.510 -0.063 0.000 1.018 491 N CA 0.612 53.628 53.050 -0.057 0.000 0.858 491 N CB 0.184 38.645 38.487 -0.044 0.000 0.989 491 N HN 0.061 nan 8.380 nan 0.000 0.426 492 C N 1.673 120.918 119.300 -0.093 0.000 2.978 492 C HA 0.345 4.817 4.460 0.020 0.000 0.274 492 C C -1.816 173.096 174.990 -0.130 0.000 1.087 492 C CA -1.765 57.205 59.018 -0.080 0.000 1.453 492 C CB 0.513 28.231 27.740 -0.037 0.000 1.838 492 C HN 0.226 nan 8.230 nan 0.000 0.470 493 P HA -0.055 nan 4.420 nan 0.000 0.220 493 P C 1.479 178.691 177.300 -0.147 0.000 1.148 493 P CA 1.796 64.702 63.100 -0.323 0.000 0.803 493 P CB 0.148 31.382 31.700 -0.776 0.000 0.782 494 A N -0.427 122.399 122.820 0.010 0.000 1.858 494 A HA -0.202 4.130 4.320 0.020 0.000 0.216 494 A C 2.479 180.199 177.584 0.226 0.000 1.190 494 A CA 1.859 54.058 52.037 0.269 0.000 0.617 494 A CB -1.665 17.473 19.000 0.231 0.000 0.827 494 A HN 0.229 nan 8.150 nan 0.000 0.443 495 C N -1.480 117.883 119.300 0.105 0.000 2.450 495 C HA 0.025 4.497 4.460 0.020 0.000 0.279 495 C C 2.795 177.817 174.990 0.053 0.000 1.335 495 C CA 0.962 60.021 59.018 0.069 0.000 1.749 495 C CB -1.254 26.498 27.740 0.021 0.000 1.963 495 C HN 0.680 nan 8.230 nan 0.000 0.501 496 R N -0.494 120.009 120.500 0.006 0.000 2.081 496 R HA -0.179 4.173 4.340 0.020 0.000 0.235 496 R C 2.244 178.657 176.300 0.188 0.000 1.131 496 R CA 1.842 57.897 56.100 -0.074 0.000 0.960 496 R CB -0.542 29.474 30.300 -0.474 0.000 0.856 496 R HN 0.642 nan 8.270 nan 0.000 0.436 497 Y N 1.283 121.773 120.300 0.316 0.000 2.242 497 Y HA -0.171 4.389 4.550 0.018 0.000 0.291 497 Y C 2.443 178.481 175.900 0.230 0.000 1.137 497 Y CA 1.871 60.238 58.100 0.445 0.000 1.181 497 Y CB -0.251 38.483 38.460 0.455 0.000 0.989 497 Y HN 0.002 nan 8.280 nan 0.000 0.527 498 R N 0.749 121.310 120.500 0.102 0.000 2.081 498 R HA -0.167 4.185 4.340 0.020 0.000 0.235 498 R C 2.079 178.337 176.300 -0.070 0.000 1.131 498 R CA 1.876 57.952 56.100 -0.040 0.000 0.960 498 R CB -0.234 30.095 30.300 0.048 0.000 0.856 498 R HN 0.278 nan 8.270 nan 0.000 0.436 499 K N -0.026 120.359 120.400 -0.024 0.000 2.147 499 K HA -0.117 4.215 4.320 0.020 0.000 0.205 499 K C 2.207 178.766 176.600 -0.067 0.000 1.049 499 K CA 1.408 57.670 56.287 -0.040 0.000 0.936 499 K CB -0.123 32.359 32.500 -0.029 0.000 0.722 499 K HN 0.301 nan 8.250 nan 0.000 0.446 500 C N 1.068 120.336 119.300 -0.054 0.000 2.436 500 C HA -0.095 4.377 4.460 0.020 0.000 0.277 500 C C 2.587 177.444 174.990 -0.223 0.000 1.241 500 C CA 0.597 59.549 59.018 -0.111 0.000 1.721 500 C CB -0.862 26.901 27.740 0.039 0.000 2.043 500 C HN 0.424 nan 8.230 nan 0.000 0.472 501 L N 0.272 121.339 121.223 -0.261 0.000 2.042 501 L HA -0.246 4.105 4.340 0.020 0.000 0.210 501 L C 2.774 179.560 176.870 -0.140 0.000 1.076 501 L CA 1.622 56.329 54.840 -0.222 0.000 0.749 501 L CB -0.814 41.077 42.059 -0.280 0.000 0.893 501 L HN 0.501 nan 8.230 nan 0.000 0.432 502 Q N -0.420 119.311 119.800 -0.115 0.000 2.224 502 Q HA -0.110 4.242 4.340 0.020 0.000 0.203 502 Q C 2.237 178.195 176.000 -0.071 0.000 0.970 502 Q CA 1.259 57.018 55.803 -0.074 0.000 0.865 502 Q CB -0.138 28.568 28.738 -0.054 0.000 0.922 502 Q HN 0.549 nan 8.270 nan 0.000 0.445 503 A N -0.045 122.721 122.820 -0.089 0.000 2.167 503 A HA 0.245 4.577 4.320 0.020 0.000 0.214 503 A C 1.534 179.064 177.584 -0.090 0.000 1.151 503 A CA 0.971 52.959 52.037 -0.081 0.000 0.735 503 A CB -0.095 18.855 19.000 -0.082 0.000 0.802 503 A HN 0.462 nan 8.150 nan 0.000 0.467 504 G N -1.839 106.895 108.800 -0.110 0.000 2.179 504 G HA2 -0.206 3.766 3.960 0.020 0.000 0.220 504 G HA3 -0.206 3.766 3.960 0.020 0.000 0.220 504 G C 0.222 175.041 174.900 -0.134 0.000 0.990 504 G CA -0.009 45.035 45.100 -0.094 0.000 0.646 504 G HN 0.339 nan 8.290 nan 0.000 0.517 505 M N 1.580 121.019 119.600 -0.268 0.000 2.248 505 M HA 0.238 4.729 4.480 0.020 0.000 0.343 505 M C 0.496 176.639 176.300 -0.262 0.000 1.243 505 M CA 0.845 55.867 55.300 -0.464 0.000 1.025 505 M CB 0.080 31.960 32.600 -1.200 0.000 1.759 505 M HN 0.608 nan 8.290 nan 0.000 0.452 506 N N 2.610 121.303 118.700 -0.012 0.000 2.431 506 N HA 0.147 4.899 4.740 0.020 0.000 0.275 506 N C -0.531 175.158 175.510 0.299 0.000 1.091 506 N CA -0.680 52.498 53.050 0.212 0.000 0.922 506 N CB 1.221 39.781 38.487 0.121 0.000 1.666 506 N HN 0.429 nan 8.380 nan 0.000 0.484 507 L N 0.838 122.220 121.223 0.265 0.000 2.083 507 L HA -0.007 4.345 4.340 0.020 0.000 0.209 507 L C 1.470 178.493 176.870 0.255 0.000 1.083 507 L CA 1.855 56.811 54.840 0.193 0.000 0.752 507 L CB -0.552 41.531 42.059 0.041 0.000 0.899 507 L HN 0.637 nan 8.230 nan 0.000 0.433 508 E N -0.928 119.376 120.200 0.173 0.000 2.335 508 E HA 0.205 4.567 4.350 0.020 0.000 0.191 508 E C 1.768 178.440 176.600 0.120 0.000 1.077 508 E CA 0.528 57.006 56.400 0.131 0.000 1.010 508 E CB 0.094 29.847 29.700 0.088 0.000 1.141 508 E HN 0.361 nan 8.360 nan 0.000 0.452 509 A N 0.852 123.765 122.820 0.154 0.000 1.902 509 A HA -0.186 4.146 4.320 0.020 0.000 0.217 509 A C 2.216 179.843 177.584 0.071 0.000 1.181 509 A CA 1.098 53.197 52.037 0.103 0.000 0.623 509 A CB -0.205 18.859 19.000 0.107 0.000 0.818 509 A HN 0.152 nan 8.150 nan 0.000 0.443 510 R N -0.189 120.359 120.500 0.080 0.000 2.088 510 R HA -0.200 4.152 4.340 0.020 0.000 0.232 510 R C 2.404 178.730 176.300 0.043 0.000 1.136 510 R CA 2.065 58.194 56.100 0.048 0.000 0.926 510 R CB -0.335 29.997 30.300 0.053 0.000 0.837 510 R HN 0.605 nan 8.270 nan 0.000 0.429 511 K N -0.510 119.922 120.400 0.053 0.000 2.218 511 K HA -0.130 4.202 4.320 0.020 0.000 0.205 511 K C 1.403 178.025 176.600 0.036 0.000 1.046 511 K CA 1.923 58.236 56.287 0.043 0.000 0.933 511 K CB 0.023 32.552 32.500 0.049 0.000 0.728 511 K HN 0.138 nan 8.250 nan 0.000 0.454 512 T N 0.052 114.631 114.554 0.041 0.000 3.044 512 T HA 0.036 4.398 4.350 0.020 0.000 0.255 512 T C 2.011 176.725 174.700 0.024 0.000 1.073 512 T CA 1.267 63.387 62.100 0.033 0.000 1.125 512 T CB 0.225 69.117 68.868 0.039 0.000 0.908 512 T HN 0.453 nan 8.240 nan 0.000 0.480 513 K N 1.423 121.837 120.400 0.022 0.000 2.147 513 K HA 0.138 4.470 4.320 0.020 0.000 0.205 513 K C 1.423 178.029 176.600 0.010 0.000 1.049 513 K CA 1.518 57.812 56.287 0.012 0.000 0.936 513 K CB -1.222 31.282 32.500 0.007 0.000 0.722 513 K HN 0.568 nan 8.250 nan 0.000 0.446 514 K N 1.296 121.704 120.400 0.013 0.000 2.315 514 K HA 0.556 4.888 4.320 0.020 0.000 0.291 514 K C 0.573 177.180 176.600 0.012 0.000 1.074 514 K CA 0.542 56.836 56.287 0.012 0.000 0.936 514 K CB -1.411 31.097 32.500 0.013 0.000 1.049 514 K HN 1.546 nan 8.250 nan 0.000 0.471 515 K N 0.000 120.406 120.400 0.009 0.000 2.780 515 K HA 0.000 4.332 4.320 0.020 0.000 0.191 515 K CA 0.000 56.292 56.287 0.009 0.000 0.838 515 K CB 0.000 32.506 32.500 0.010 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543