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 3g97_1_B DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EA 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 0.000 175.334 175.328 0.009 0.000 0.000 438 H CA 0.000 56.054 56.048 0.010 0.000 0.000 438 H CB 0.000 29.768 29.762 0.010 0.000 0.000 439 M N 1.659 121.294 119.600 0.058 0.000 2.093 439 M HA 0.377 4.866 4.480 0.015 0.000 0.297 439 M C -0.686 175.627 176.300 0.021 0.000 0.938 439 M CA -0.756 54.567 55.300 0.040 0.000 0.920 439 M CB 0.606 33.220 32.600 0.024 0.000 1.517 439 M HN 0.539 nan 8.290 nan 0.000 0.427 440 C N 5.246 124.562 119.300 0.027 0.000 2.634 440 C HA 0.117 4.586 4.460 0.015 0.000 0.418 440 C C 1.649 176.641 174.990 0.004 0.000 1.373 440 C CA -0.450 58.581 59.018 0.022 0.000 1.756 440 C CB -0.422 27.332 27.740 0.023 0.000 2.589 440 C HN 0.993 nan 8.230 nan 0.000 0.602 441 L N 6.212 127.435 121.223 0.001 0.000 2.622 441 L HA 0.082 4.431 4.340 0.015 0.000 0.233 441 L C 1.463 178.322 176.870 -0.018 0.000 1.156 441 L CA 1.504 56.338 54.840 -0.010 0.000 0.866 441 L CB -0.335 41.716 42.059 -0.014 0.000 0.980 441 L HN 0.793 nan 8.230 nan 0.000 0.448 442 V N -1.831 118.072 119.914 -0.019 0.000 2.939 442 V HA -0.059 4.070 4.120 0.015 0.000 0.228 442 V C 1.847 177.914 176.094 -0.044 0.000 1.162 442 V CA 0.922 63.203 62.300 -0.032 0.000 1.222 442 V CB 0.096 31.898 31.823 -0.035 0.000 1.053 442 V HN 0.548 nan 8.190 nan 0.000 0.504 443 C N 0.141 119.413 119.300 -0.047 0.000 2.688 443 C HA 0.428 4.897 4.460 0.015 0.000 0.297 443 C C 1.268 176.239 174.990 -0.032 0.000 1.308 443 C CA -0.566 58.420 59.018 -0.054 0.000 1.726 443 C CB -1.349 26.345 27.740 -0.077 0.000 1.982 443 C HN 0.543 nan 8.230 nan 0.000 0.604 444 S N 2.166 117.855 115.700 -0.019 0.000 3.410 444 S HA -0.194 4.285 4.470 0.015 0.000 0.369 444 S C -0.033 174.567 174.600 -0.001 0.000 0.961 444 S CA 1.585 59.781 58.200 -0.007 0.000 1.248 444 S CB -1.211 61.983 63.200 -0.010 0.000 0.914 444 S HN 0.976 nan 8.310 nan 0.000 0.497 445 D N 0.253 120.656 120.400 0.005 0.000 2.697 445 D HA 0.395 5.044 4.640 0.015 0.000 0.214 445 D C 0.032 176.352 176.300 0.032 0.000 1.252 445 D CA -0.613 53.393 54.000 0.010 0.000 1.090 445 D CB 0.422 41.220 40.800 -0.003 0.000 1.203 445 D HN 0.009 nan 8.370 nan 0.000 0.626 446 E N 0.192 120.411 120.200 0.033 0.000 1.800 446 E HA 0.391 4.750 4.350 0.015 0.000 0.262 446 E C -0.986 175.666 176.600 0.086 0.000 1.219 446 E CA -0.111 56.321 56.400 0.054 0.000 1.051 446 E CB -0.750 28.972 29.700 0.037 0.000 1.074 446 E HN 0.395 nan 8.360 nan 0.000 0.433 447 A N 3.156 126.043 122.820 0.112 0.000 2.491 447 A HA 0.254 4.583 4.320 0.015 0.000 0.261 447 A C -0.022 177.661 177.584 0.165 0.000 1.101 447 A CA -0.025 52.084 52.037 0.118 0.000 0.772 447 A CB 0.351 19.397 19.000 0.077 0.000 1.043 447 A HN 0.398 nan 8.150 nan 0.000 0.501 448 S N 2.265 118.069 115.700 0.174 0.000 2.259 448 S HA 0.588 5.067 4.470 0.015 0.000 0.181 448 S C 0.455 175.138 174.600 0.139 0.000 1.589 448 S CA 0.093 58.409 58.200 0.193 0.000 1.234 448 S CB 0.297 63.636 63.200 0.232 0.000 1.119 448 S HN 2.226 nan 8.310 nan 0.000 0.458 449 G N 0.949 109.758 108.800 0.014 0.000 2.915 449 G HA2 -0.241 3.728 3.960 0.015 0.000 0.337 449 G HA3 -0.241 3.728 3.960 0.015 0.000 0.337 449 G C -0.087 174.702 174.900 -0.185 0.000 1.477 449 G CA -0.641 44.391 45.100 -0.114 0.000 0.916 449 G HN 0.761 nan 8.290 nan 0.000 0.550 450 C N 2.513 121.691 119.300 -0.204 0.000 2.492 450 C HA 0.409 4.878 4.460 0.015 0.000 0.362 450 C C 0.704 175.551 174.990 -0.240 0.000 1.207 450 C CA -0.588 58.341 59.018 -0.148 0.000 1.626 450 C CB -1.792 25.892 27.740 -0.094 0.000 2.239 450 C HN 0.566 nan 8.230 nan 0.000 0.547 451 H N 1.890 120.976 119.070 0.027 0.000 2.467 451 H HA 0.130 4.693 4.556 0.011 0.000 0.331 451 H C 0.298 175.706 175.328 0.133 0.000 1.120 451 H CA -0.256 55.823 56.048 0.052 0.000 1.270 451 H CB 0.508 30.376 29.762 0.176 0.000 1.466 451 H HN 0.757 nan 8.280 nan 0.000 0.504 452 Y N 0.855 121.248 120.300 0.154 0.000 3.220 452 Y HA -0.306 4.253 4.550 0.016 0.000 0.214 452 Y C 1.572 177.493 175.900 0.035 0.000 1.166 452 Y CA 1.164 59.337 58.100 0.122 0.000 1.264 452 Y CB -1.691 36.892 38.460 0.206 0.000 1.324 452 Y HN 1.138 nan 8.280 nan 0.000 0.586 453 G N -2.264 106.591 108.800 0.090 0.000 2.159 453 G HA2 -0.071 3.898 3.960 0.015 0.000 0.227 453 G HA3 -0.071 3.898 3.960 0.015 0.000 0.227 453 G C -0.379 174.530 174.900 0.016 0.000 0.986 453 G CA -0.275 44.850 45.100 0.042 0.000 0.651 453 G HN 0.729 nan 8.290 nan 0.000 0.523 454 V N 0.309 120.239 119.914 0.027 0.000 2.969 454 V HA 0.604 4.733 4.120 0.015 0.000 0.304 454 V C -0.066 176.050 176.094 0.036 0.000 1.192 454 V CA -0.880 61.426 62.300 0.010 0.000 0.962 454 V CB 1.962 33.775 31.823 -0.018 0.000 1.045 454 V HN 0.674 nan 8.190 nan 0.000 0.428 455 L N 4.821 126.053 121.223 0.014 0.000 2.500 455 L HA 0.604 4.953 4.340 0.015 0.000 0.272 455 L C 0.311 177.225 176.870 0.074 0.000 1.149 455 L CA 1.285 56.143 54.840 0.030 0.000 0.897 455 L CB 0.141 42.194 42.059 -0.010 0.000 1.178 455 L HN 1.047 nan 8.230 nan 0.000 0.473 456 T N 1.990 116.645 114.554 0.169 0.000 2.843 456 T HA 0.525 4.884 4.350 0.015 0.000 0.302 456 T C 0.235 175.032 174.700 0.161 0.000 1.232 456 T CA -0.448 61.739 62.100 0.145 0.000 1.009 456 T CB 0.464 69.411 68.868 0.133 0.000 1.254 456 T HN 0.942 nan 8.240 nan 0.000 0.504 457 C N 0.705 120.045 119.300 0.067 0.000 2.639 457 C HA 0.793 5.262 4.460 0.015 0.000 0.360 457 C C 2.377 177.333 174.990 -0.056 0.000 1.351 457 C CA 0.308 59.347 59.018 0.036 0.000 2.408 457 C CB -0.765 26.985 27.740 0.017 0.000 2.517 457 C HN 1.188 nan 8.230 nan 0.000 0.696 458 G N 0.542 109.306 108.800 -0.059 0.000 2.421 458 G HA2 -0.097 3.873 3.960 0.015 0.000 0.217 458 G HA3 -0.097 3.873 3.960 0.015 0.000 0.217 458 G C 1.656 176.520 174.900 -0.061 0.000 1.143 458 G CA 1.161 46.187 45.100 -0.123 0.000 0.784 458 G HN 1.150 nan 8.290 nan 0.000 0.541 459 S N -0.216 115.474 115.700 -0.018 0.000 2.383 459 S HA -0.128 4.351 4.470 0.015 0.000 0.227 459 S C 2.240 176.868 174.600 0.047 0.000 1.026 459 S CA 1.329 59.536 58.200 0.012 0.000 0.981 459 S CB -0.768 62.431 63.200 -0.003 0.000 0.818 459 S HN 0.305 nan 8.310 nan 0.000 0.472 460 C N 1.629 120.943 119.300 0.024 0.000 2.464 460 C HA 0.228 4.697 4.460 0.015 0.000 0.278 460 C C 2.681 177.759 174.990 0.147 0.000 1.375 460 C CA 0.370 59.435 59.018 0.077 0.000 1.761 460 C CB -1.055 26.696 27.740 0.019 0.000 1.944 460 C HN 0.726 nan 8.230 nan 0.000 0.509 461 K N 1.825 122.249 120.400 0.040 0.000 1.977 461 K HA -0.209 4.120 4.320 0.015 0.000 0.218 461 K C 2.104 178.801 176.600 0.161 0.000 1.051 461 K CA 2.691 59.020 56.287 0.071 0.000 0.953 461 K CB -0.403 31.959 32.500 -0.231 0.000 0.727 461 K HN 0.405 nan 8.250 nan 0.000 0.445 462 V N -0.536 119.446 119.914 0.113 0.000 2.332 462 V HA -0.238 3.891 4.120 0.015 0.000 0.248 462 V C 2.213 178.362 176.094 0.092 0.000 1.055 462 V CA 2.086 64.447 62.300 0.102 0.000 1.038 462 V CB -1.247 30.624 31.823 0.079 0.000 0.651 462 V HN 0.439 nan 8.190 nan 0.000 0.450 463 F N 1.021 120.975 119.950 0.006 0.000 2.120 463 F HA -0.175 4.362 4.527 0.017 0.000 0.300 463 F C 2.060 177.853 175.800 -0.011 0.000 1.095 463 F CA 2.254 60.245 58.000 -0.014 0.000 1.249 463 F CB -0.500 38.491 39.000 -0.015 0.000 0.995 463 F HN 0.212 nan 8.300 nan 0.000 0.480 464 F N 1.401 121.337 119.950 -0.023 0.000 2.113 464 F HA -0.125 4.407 4.527 0.009 0.000 0.297 464 F C 2.525 178.121 175.800 -0.340 0.000 1.103 464 F CA 2.182 60.086 58.000 -0.159 0.000 1.248 464 F CB -0.813 38.133 39.000 -0.090 0.000 0.999 464 F HN -0.049 nan 8.300 nan 0.000 0.475 465 K N 0.052 120.199 120.400 -0.422 0.000 2.097 465 K HA -0.189 4.140 4.320 0.015 0.000 0.206 465 K C 2.291 178.677 176.600 -0.356 0.000 1.049 465 K CA 1.495 57.506 56.287 -0.459 0.000 0.933 465 K CB -0.095 32.286 32.500 -0.198 0.000 0.717 465 K HN 0.229 nan 8.250 nan 0.000 0.442 466 R N -0.135 120.189 120.500 -0.293 0.000 2.075 466 R HA -0.055 4.294 4.340 0.015 0.000 0.232 466 R C 2.406 178.547 176.300 -0.265 0.000 1.126 466 R CA 1.162 57.129 56.100 -0.222 0.000 0.963 466 R CB -0.322 29.888 30.300 -0.151 0.000 0.858 466 R HN 0.219 nan 8.270 nan 0.000 0.435 467 A N 0.637 123.093 122.820 -0.607 0.000 1.883 467 A HA -0.137 4.192 4.320 0.015 0.000 0.217 467 A C 2.331 179.536 177.584 -0.632 0.000 1.186 467 A CA 1.630 53.199 52.037 -0.781 0.000 0.624 467 A CB -0.579 17.575 19.000 -1.411 0.000 0.822 467 A HN 0.122 nan 8.150 nan 0.000 0.444 468 V N -0.546 118.992 119.914 -0.627 0.000 2.323 468 V HA -0.176 3.953 4.120 0.015 0.000 0.244 468 V C 2.449 178.388 176.094 -0.259 0.000 1.041 468 V CA 2.218 64.291 62.300 -0.377 0.000 1.025 468 V CB -0.716 30.828 31.823 -0.466 0.000 0.656 468 V HN 0.671 nan 8.190 nan 0.000 0.451 469 E N 0.539 120.578 120.200 -0.268 0.000 1.998 469 E HA -0.030 4.329 4.350 0.015 0.000 0.196 469 E C 1.468 177.954 176.600 -0.191 0.000 1.003 469 E CA 1.195 57.485 56.400 -0.184 0.000 0.829 469 E CB -0.749 28.859 29.700 -0.154 0.000 0.777 469 E HN 0.565 nan 8.360 nan 0.000 0.460 470 G N -0.812 107.853 108.800 -0.226 0.000 2.683 470 G HA2 0.198 4.167 3.960 0.015 0.000 0.260 470 G HA3 0.198 4.167 3.960 0.015 0.000 0.260 470 G C -0.846 173.784 174.900 -0.451 0.000 1.238 470 G CA -0.334 44.563 45.100 -0.338 0.000 0.934 470 G HN 0.177 nan 8.290 nan 0.000 0.534 471 Q N -0.389 119.074 119.800 -0.562 0.000 2.325 471 Q HA 0.503 4.852 4.340 0.015 0.000 0.270 471 Q C -1.006 174.576 176.000 -0.695 0.000 1.020 471 Q CA -0.472 55.033 55.803 -0.498 0.000 0.785 471 Q CB 2.032 30.609 28.738 -0.268 0.000 1.259 471 Q HN 0.761 nan 8.270 nan 0.000 0.452 472 H N -0.382 118.446 119.070 -0.404 0.000 2.869 472 H HA 0.610 5.174 4.556 0.014 0.000 0.342 472 H C -0.767 174.302 175.328 -0.432 0.000 1.250 472 H CA -1.266 54.526 56.048 -0.428 0.000 1.217 472 H CB 1.028 30.395 29.762 -0.658 0.000 1.917 472 H HN 0.313 nan 8.280 nan 0.000 0.586 473 N N 0.820 119.426 118.700 -0.157 0.000 2.483 473 N HA 0.156 4.905 4.740 0.015 0.000 0.267 473 N C -1.544 173.980 175.510 0.022 0.000 0.998 473 N CA -0.498 52.475 53.050 -0.128 0.000 0.918 473 N CB 0.787 39.248 38.487 -0.044 0.000 1.215 473 N HN 0.377 nan 8.380 nan 0.000 0.500 474 Y N 2.000 122.346 120.300 0.076 0.000 2.327 474 Y HA 0.445 5.003 4.550 0.013 0.000 0.336 474 Y C 0.215 176.162 175.900 0.078 0.000 1.035 474 Y CA -0.931 57.213 58.100 0.073 0.000 1.165 474 Y CB 0.813 39.334 38.460 0.101 0.000 1.181 474 Y HN 0.328 nan 8.280 nan 0.000 0.494 475 L N 3.811 125.169 121.223 0.225 0.000 2.410 475 L HA 0.560 4.909 4.340 0.015 0.000 0.270 475 L C -0.745 176.188 176.870 0.105 0.000 0.983 475 L CA -0.834 54.089 54.840 0.139 0.000 0.822 475 L CB 1.505 43.622 42.059 0.097 0.000 1.285 475 L HN 0.793 nan 8.230 nan 0.000 0.409 476 C N 3.706 123.056 119.300 0.083 0.000 2.662 476 C HA 0.570 5.039 4.460 0.015 0.000 0.420 476 C C 1.658 176.672 174.990 0.039 0.000 1.314 476 C CA 0.228 59.278 59.018 0.052 0.000 1.963 476 C CB 0.134 27.899 27.740 0.042 0.000 2.686 476 C HN 0.979 nan 8.230 nan 0.000 0.609 477 A N 3.984 126.820 122.820 0.027 0.000 2.308 477 A HA 0.430 4.759 4.320 0.015 0.000 0.217 477 A C 1.227 178.820 177.584 0.014 0.000 1.216 477 A CA 0.819 52.869 52.037 0.021 0.000 0.864 477 A CB -0.260 18.750 19.000 0.017 0.000 0.902 477 A HN 1.111 nan 8.150 nan 0.000 0.499 478 G N -0.342 108.465 108.800 0.013 0.000 2.930 478 G HA2 0.379 4.348 3.960 0.015 0.000 0.209 478 G HA3 0.379 4.348 3.960 0.015 0.000 0.209 478 G C 0.630 175.536 174.900 0.010 0.000 2.018 478 G CA -0.236 44.869 45.100 0.008 0.000 0.751 478 G HN 0.244 nan 8.290 nan 0.000 0.770 479 R N -0.374 120.131 120.500 0.009 0.000 2.592 479 R HA 0.318 4.667 4.340 0.015 0.000 0.439 479 R C 0.060 176.366 176.300 0.011 0.000 0.995 479 R CA -0.073 56.032 56.100 0.009 0.000 1.141 479 R CB 0.043 30.346 30.300 0.005 0.000 1.495 479 R HN 0.565 nan 8.270 nan 0.000 0.579 480 N N 0.917 119.626 118.700 0.014 0.000 2.776 480 N HA -0.199 4.550 4.740 0.015 0.000 0.250 480 N C -0.782 174.733 175.510 0.009 0.000 1.112 480 N CA 0.892 53.952 53.050 0.017 0.000 0.733 480 N CB -0.370 38.128 38.487 0.019 0.000 1.097 480 N HN 0.195 nan 8.380 nan 0.000 0.558 481 D N 0.118 120.520 120.400 0.003 0.000 3.078 481 D HA 0.235 4.884 4.640 0.015 0.000 0.363 481 D C -0.424 175.872 176.300 -0.008 0.000 1.391 481 D CA -0.230 53.768 54.000 -0.002 0.000 0.754 481 D CB -0.101 40.697 40.800 -0.002 0.000 1.238 481 D HN 0.204 nan 8.370 nan 0.000 0.500 482 C N 0.440 119.733 119.300 -0.011 0.000 2.656 482 C HA 0.378 4.847 4.460 0.015 0.000 0.391 482 C C 1.139 176.114 174.990 -0.026 0.000 1.300 482 C CA -0.636 58.370 59.018 -0.019 0.000 2.302 482 C CB -0.022 27.703 27.740 -0.025 0.000 2.655 482 C HN 0.357 nan 8.230 nan 0.000 0.656 483 I N 3.643 124.196 120.570 -0.028 0.000 2.421 483 I HA 0.109 4.288 4.170 0.015 0.000 0.291 483 I C 0.025 176.114 176.117 -0.045 0.000 1.089 483 I CA 0.627 61.908 61.300 -0.032 0.000 1.354 483 I CB 0.084 38.068 38.000 -0.027 0.000 1.413 483 I HN 0.377 nan 8.210 nan 0.000 0.513 484 I N 6.908 127.447 120.570 -0.051 0.000 2.361 484 I HA 0.201 4.380 4.170 0.015 0.000 0.282 484 I C -0.058 176.021 176.117 -0.064 0.000 1.075 484 I CA -0.287 60.969 61.300 -0.073 0.000 1.205 484 I CB -0.141 37.807 38.000 -0.087 0.000 1.406 484 I HN 0.558 nan 8.210 nan 0.000 0.481 485 D N 4.651 125.015 120.400 -0.060 0.000 2.666 485 D HA 0.243 4.892 4.640 0.015 0.000 0.252 485 D C 0.936 177.203 176.300 -0.056 0.000 1.143 485 D CA -0.690 53.281 54.000 -0.049 0.000 1.096 485 D CB 1.110 41.889 40.800 -0.035 0.000 1.260 485 D HN 0.134 nan 8.370 nan 0.000 0.633 486 K N -0.903 119.471 120.400 -0.042 0.000 2.057 486 K HA -0.068 4.261 4.320 0.015 0.000 0.207 486 K C 1.770 178.343 176.600 -0.045 0.000 1.049 486 K CA 1.320 57.582 56.287 -0.041 0.000 0.931 486 K CB -0.261 32.224 32.500 -0.027 0.000 0.714 486 K HN 0.445 nan 8.250 nan 0.000 0.440 487 I N 0.241 120.787 120.570 -0.040 0.000 2.480 487 I HA -0.062 4.117 4.170 0.015 0.000 0.251 487 I C 1.875 177.963 176.117 -0.048 0.000 1.124 487 I CA 0.908 62.185 61.300 -0.038 0.000 1.444 487 I CB -0.064 37.919 38.000 -0.028 0.000 1.098 487 I HN -0.047 nan 8.210 nan 0.000 0.428 488 R N 1.209 121.676 120.500 -0.055 0.000 2.334 488 R HA 0.160 4.509 4.340 0.015 0.000 0.216 488 R C 1.999 178.245 176.300 -0.090 0.000 0.905 488 R CA -0.065 55.998 56.100 -0.061 0.000 1.064 488 R CB -0.033 30.238 30.300 -0.050 0.000 1.046 488 R HN 0.431 nan 8.270 nan 0.000 0.508 489 R N 0.850 121.282 120.500 -0.113 0.000 2.189 489 R HA -0.063 4.286 4.340 0.015 0.000 0.218 489 R C 1.660 177.832 176.300 -0.214 0.000 1.074 489 R CA 1.183 57.177 56.100 -0.176 0.000 0.991 489 R CB -0.156 30.026 30.300 -0.197 0.000 0.883 489 R HN 0.011 nan 8.270 nan 0.000 0.457 490 K N 1.227 121.537 120.400 -0.150 0.000 2.148 490 K HA -0.060 4.269 4.320 0.015 0.000 0.204 490 K C 1.506 178.037 176.600 -0.114 0.000 1.050 490 K CA 1.512 57.722 56.287 -0.128 0.000 0.942 490 K CB -0.053 32.402 32.500 -0.076 0.000 0.724 490 K HN 0.406 nan 8.250 nan 0.000 0.446 491 N N -0.816 117.826 118.700 -0.097 0.000 2.166 491 N HA -0.133 4.616 4.740 0.015 0.000 0.186 491 N C 0.139 175.601 175.510 -0.080 0.000 1.019 491 N CA 0.587 53.594 53.050 -0.071 0.000 0.856 491 N CB 0.103 38.557 38.487 -0.054 0.000 0.993 491 N HN 0.084 nan 8.380 nan 0.000 0.426 492 C N 1.192 120.424 119.300 -0.115 0.000 2.801 492 C HA 0.354 4.823 4.460 0.015 0.000 0.296 492 C C -1.890 172.995 174.990 -0.175 0.000 1.054 492 C CA -1.700 57.254 59.018 -0.108 0.000 1.442 492 C CB 0.675 28.378 27.740 -0.063 0.000 1.860 492 C HN 0.224 nan 8.230 nan 0.000 0.459 493 P HA 0.020 nan 4.420 nan 0.000 0.225 493 P C 1.426 178.600 177.300 -0.211 0.000 1.156 493 P CA 1.317 64.172 63.100 -0.408 0.000 0.787 493 P CB 0.182 31.251 31.700 -1.052 0.000 0.802 494 A N -0.410 122.371 122.820 -0.065 0.000 1.851 494 A HA -0.238 4.091 4.320 0.015 0.000 0.216 494 A C 2.409 180.087 177.584 0.157 0.000 1.195 494 A CA 1.989 54.137 52.037 0.185 0.000 0.622 494 A CB -1.710 17.390 19.000 0.166 0.000 0.831 494 A HN 0.213 nan 8.150 nan 0.000 0.444 495 C N -1.473 117.862 119.300 0.057 0.000 2.429 495 C HA -0.037 4.432 4.460 0.015 0.000 0.277 495 C C 2.828 177.835 174.990 0.028 0.000 1.262 495 C CA 1.100 60.138 59.018 0.032 0.000 1.733 495 C CB -1.310 26.426 27.740 -0.006 0.000 2.010 495 C HN 0.684 nan 8.230 nan 0.000 0.483 496 R N -0.498 119.981 120.500 -0.035 0.000 2.096 496 R HA -0.204 4.145 4.340 0.015 0.000 0.240 496 R C 2.326 178.733 176.300 0.179 0.000 1.139 496 R CA 2.036 58.076 56.100 -0.099 0.000 0.952 496 R CB -0.652 29.349 30.300 -0.499 0.000 0.854 496 R HN 0.608 nan 8.270 nan 0.000 0.436 497 Y N 1.420 121.863 120.300 0.238 0.000 2.181 497 Y HA -0.221 4.337 4.550 0.013 0.000 0.288 497 Y C 2.398 178.447 175.900 0.249 0.000 1.146 497 Y CA 1.864 60.209 58.100 0.410 0.000 1.164 497 Y CB -0.510 38.190 38.460 0.398 0.000 0.982 497 Y HN 0.044 nan 8.280 nan 0.000 0.515 498 R N 0.500 121.079 120.500 0.133 0.000 2.081 498 R HA -0.160 4.189 4.340 0.015 0.000 0.235 498 R C 2.278 178.583 176.300 0.008 0.000 1.131 498 R CA 1.784 57.877 56.100 -0.010 0.000 0.960 498 R CB -0.197 30.110 30.300 0.011 0.000 0.856 498 R HN 0.252 nan 8.270 nan 0.000 0.436 499 K N -0.236 120.185 120.400 0.036 0.000 2.209 499 K HA -0.130 4.199 4.320 0.015 0.000 0.204 499 K C 2.144 178.749 176.600 0.008 0.000 1.048 499 K CA 1.335 57.627 56.287 0.010 0.000 0.940 499 K CB -0.067 32.430 32.500 -0.005 0.000 0.729 499 K HN 0.306 nan 8.250 nan 0.000 0.451 500 C N 0.796 120.134 119.300 0.062 0.000 2.473 500 C HA -0.069 4.400 4.460 0.015 0.000 0.279 500 C C 2.507 177.453 174.990 -0.073 0.000 1.250 500 C CA 0.511 59.532 59.018 0.005 0.000 1.713 500 C CB -0.830 27.033 27.740 0.204 0.000 2.066 500 C HN 0.438 nan 8.230 nan 0.000 0.474 501 L N 1.228 122.458 121.223 0.012 0.000 2.081 501 L HA -0.244 4.105 4.340 0.015 0.000 0.212 501 L C 2.739 179.592 176.870 -0.028 0.000 1.080 501 L CA 2.075 56.916 54.840 0.002 0.000 0.754 501 L CB -0.926 41.101 42.059 -0.054 0.000 0.893 501 L HN 0.631 nan 8.230 nan 0.000 0.433 502 Q N -0.379 119.402 119.800 -0.032 0.000 2.360 502 Q HA 0.098 4.447 4.340 0.015 0.000 0.202 502 Q C 1.554 177.537 176.000 -0.028 0.000 0.915 502 Q CA 0.693 56.480 55.803 -0.025 0.000 0.943 502 Q CB 0.211 28.936 28.738 -0.022 0.000 1.064 502 Q HN 0.373 nan 8.270 nan 0.000 0.511 503 A N 0.748 123.543 122.820 -0.042 0.000 2.307 503 A HA 0.509 4.838 4.320 0.015 0.000 0.218 503 A C 1.480 179.036 177.584 -0.047 0.000 1.228 503 A CA 0.501 52.513 52.037 -0.042 0.000 0.857 503 A CB -0.105 18.866 19.000 -0.047 0.000 0.897 503 A HN 0.630 nan 8.150 nan 0.000 0.495 504 G N -1.360 107.411 108.800 -0.049 0.000 2.213 504 G HA2 -0.218 3.751 3.960 0.015 0.000 0.226 504 G HA3 -0.218 3.751 3.960 0.015 0.000 0.226 504 G C 0.303 175.172 174.900 -0.052 0.000 0.992 504 G CA 0.024 45.104 45.100 -0.034 0.000 0.632 504 G HN 0.331 nan 8.290 nan 0.000 0.511 505 M N 0.781 120.286 119.600 -0.158 0.000 2.248 505 M HA 0.282 4.771 4.480 0.015 0.000 0.343 505 M C 0.341 176.567 176.300 -0.123 0.000 1.243 505 M CA 0.722 55.825 55.300 -0.329 0.000 1.025 505 M CB 0.411 32.454 32.600 -0.929 0.000 1.759 505 M HN 0.342 nan 8.290 nan 0.000 0.452 506 N N 2.841 121.622 118.700 0.135 0.000 2.635 506 N HA 0.371 5.120 4.740 0.015 0.000 0.260 506 N C -1.686 174.133 175.510 0.516 0.000 1.078 506 N CA -0.588 52.701 53.050 0.399 0.000 1.012 506 N CB 1.016 39.638 38.487 0.224 0.000 1.677 506 N HN 0.430 nan 8.380 nan 0.000 0.514 507 L N 0.818 122.375 121.223 0.556 0.000 2.490 507 L HA 0.734 5.083 4.340 0.015 0.000 0.245 507 L C 1.712 178.753 176.870 0.284 0.000 1.185 507 L CA 0.327 55.500 54.840 0.556 0.000 0.813 507 L CB -0.997 41.329 42.059 0.446 0.000 1.233 507 L HN 0.777 nan 8.230 nan 0.000 0.489 508 E N -1.824 118.503 120.200 0.210 0.000 2.604 508 E HA -0.103 4.256 4.350 0.015 0.000 0.255 508 E C 0.701 177.362 176.600 0.103 0.000 1.164 508 E CA 1.000 57.472 56.400 0.119 0.000 0.737 508 E CB -2.441 27.317 29.700 0.097 0.000 1.317 508 E HN 1.348 nan 8.360 nan 0.000 0.417 509 A N 0.000 122.891 122.820 0.118 0.000 2.254 509 A HA 0.000 4.329 4.320 0.015 0.000 0.244 509 A CA 0.000 52.091 52.037 0.090 0.000 0.836 509 A CB 0.000 19.048 19.000 0.080 0.000 0.831 509 A HN 0.000 nan 8.150 nan 0.000 0.486