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 3fm8_1_B DATA FIRST_RESID 448 DATA SEQUENCE CFLVNLNADP ALNELLVYYL KEHTLIGSAN SQDIQLCGMG ILPEHCIIDI DATA SEQUENCE TSXXXVMLTP QKNTRTFVNG SSVSSPIQLH HGDRILWGNN HFFRLNLP 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 448 C HA 0.000 nan 4.460 nan 0.000 0.325 448 C C 0.000 175.269 174.990 0.465 0.000 1.270 448 C CA 0.000 59.240 59.018 0.370 0.000 1.963 448 C CB 0.000 27.878 27.740 0.231 0.000 2.134 449 F N 3.264 123.249 119.950 0.058 0.000 2.807 449 F HA 0.780 5.307 4.527 -0.000 0.000 0.316 449 F C -1.959 173.838 175.800 -0.005 0.000 1.162 449 F CA -1.376 56.614 58.000 -0.016 0.000 0.910 449 F CB 0.718 39.576 39.000 -0.237 0.000 1.314 449 F HN 0.284 nan 8.300 nan 0.000 0.454 450 L N 2.618 123.934 121.223 0.156 0.000 2.322 450 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 450 L C -0.751 176.346 176.870 0.378 0.000 1.036 450 L CA -1.382 53.537 54.840 0.132 0.000 0.807 450 L CB 1.794 43.867 42.059 0.023 0.000 1.226 450 L HN 0.546 nan 8.230 nan 0.000 0.433 451 V N 1.883 121.972 119.914 0.292 0.000 2.435 451 V HA 0.228 4.348 4.120 -0.000 0.000 0.290 451 V C 0.023 176.278 176.094 0.268 0.000 1.030 451 V CA -0.779 61.708 62.300 0.312 0.000 0.881 451 V CB 1.719 33.619 31.823 0.127 0.000 0.983 451 V HN 0.671 nan 8.190 nan 0.000 0.445 452 N N 4.101 122.932 118.700 0.219 0.000 2.399 452 N HA 0.194 4.934 4.740 -0.000 0.000 0.259 452 N C 0.758 176.119 175.510 -0.248 0.000 1.160 452 N CA 0.045 52.899 53.050 -0.327 0.000 0.946 452 N CB 0.703 39.137 38.487 -0.088 0.000 1.156 452 N HN 0.661 nan 8.380 nan 0.000 0.489 453 L N 2.296 123.277 121.223 -0.403 0.000 2.362 453 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 453 L C 0.923 177.696 176.870 -0.161 0.000 1.134 453 L CA 0.601 55.253 54.840 -0.313 0.000 0.807 453 L CB -0.145 41.551 42.059 -0.605 0.000 0.927 453 L HN 0.505 nan 8.230 nan 0.000 0.447 454 N N 0.077 118.687 118.700 -0.150 0.000 2.254 454 N HA 0.121 4.861 4.740 -0.000 0.000 0.190 454 N C 0.629 176.114 175.510 -0.041 0.000 1.107 454 N CA 0.182 53.191 53.050 -0.067 0.000 0.869 454 N CB 0.295 38.745 38.487 -0.061 0.000 0.983 454 N HN 0.084 nan 8.380 nan 0.000 0.487 455 A N 1.146 123.944 122.820 -0.036 0.000 2.522 455 A HA 0.033 4.353 4.320 -0.000 0.000 0.256 455 A C -0.011 177.577 177.584 0.007 0.000 1.086 455 A CA 0.010 52.056 52.037 0.013 0.000 0.763 455 A CB -0.011 19.024 19.000 0.057 0.000 1.024 455 A HN -0.004 nan 8.150 nan 0.000 0.502 456 D N 4.060 124.467 120.400 0.011 0.000 2.316 456 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 456 D C -1.443 174.863 176.300 0.010 0.000 1.171 456 D CA -1.958 52.047 54.000 0.007 0.000 0.856 456 D CB 1.312 42.116 40.800 0.007 0.000 1.090 456 D HN 0.248 nan 8.370 nan 0.000 0.476 457 P HA 0.001 nan 4.420 nan 0.000 0.227 457 P C 0.952 178.257 177.300 0.007 0.000 1.161 457 P CA 0.324 63.429 63.100 0.009 0.000 0.788 457 P CB 0.215 31.921 31.700 0.009 0.000 0.822 458 A N -0.279 122.544 122.820 0.006 0.000 2.125 458 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 458 A C 1.364 178.952 177.584 0.006 0.000 1.156 458 A CA 0.873 52.913 52.037 0.005 0.000 0.671 458 A CB -0.911 18.091 19.000 0.004 0.000 0.794 458 A HN 0.179 nan 8.150 nan 0.000 0.459 459 L N -2.562 118.666 121.223 0.008 0.000 2.332 459 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 459 L C 0.792 177.668 176.870 0.010 0.000 1.016 459 L CA -0.267 54.578 54.840 0.009 0.000 0.809 459 L CB 1.152 43.218 42.059 0.012 0.000 1.280 459 L HN 0.232 nan 8.230 nan 0.000 0.447 460 N N 0.895 119.600 118.700 0.009 0.000 2.671 460 N HA 0.165 4.905 4.740 -0.000 0.000 0.274 460 N C -0.263 175.254 175.510 0.012 0.000 1.188 460 N CA -0.077 52.977 53.050 0.008 0.000 1.065 460 N CB -0.385 38.105 38.487 0.005 0.000 1.415 460 N HN 0.606 nan 8.380 nan 0.000 0.511 461 E N 0.803 121.013 120.200 0.016 0.000 2.165 461 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 461 E C -0.611 176.005 176.600 0.028 0.000 0.889 461 E CA -0.970 55.447 56.400 0.029 0.000 0.756 461 E CB 1.847 31.569 29.700 0.036 0.000 1.131 461 E HN 0.514 nan 8.360 nan 0.000 0.411 462 L N 4.700 125.936 121.223 0.022 0.000 2.737 462 L HA -0.122 4.217 4.340 -0.000 0.000 0.275 462 L C 0.271 177.159 176.870 0.030 0.000 1.179 462 L CA 0.722 55.540 54.840 -0.037 0.000 0.970 462 L CB 0.098 42.089 42.059 -0.114 0.000 1.268 462 L HN 0.672 nan 8.230 nan 0.000 0.485 463 L N 5.602 126.823 121.223 -0.003 0.000 2.269 463 L HA 0.270 4.610 4.340 -0.000 0.000 0.200 463 L C 0.430 177.386 176.870 0.143 0.000 1.069 463 L CA 0.857 55.749 54.840 0.088 0.000 0.804 463 L CB 0.362 42.449 42.059 0.047 0.000 0.987 463 L HN 0.396 nan 8.230 nan 0.000 0.468 464 V N 0.138 120.011 119.914 -0.067 0.000 2.481 464 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 464 V C -1.222 174.673 176.094 -0.330 0.000 1.042 464 V CA -0.465 61.751 62.300 -0.141 0.000 0.928 464 V CB 1.033 32.557 31.823 -0.499 0.000 0.986 464 V HN 0.088 nan 8.190 nan 0.000 0.462 465 Y N 3.635 123.893 120.300 -0.071 0.000 2.402 465 Y HA 0.509 5.059 4.550 -0.000 0.000 0.325 465 Y C -0.326 175.555 175.900 -0.032 0.000 1.009 465 Y CA -0.897 57.193 58.100 -0.016 0.000 1.278 465 Y CB 0.908 39.400 38.460 0.053 0.000 1.105 465 Y HN 0.536 nan 8.280 nan 0.000 0.476 466 Y N 3.029 123.444 120.300 0.191 0.000 2.411 466 Y HA 0.331 4.881 4.550 -0.000 0.000 0.333 466 Y C 0.181 176.172 175.900 0.151 0.000 1.186 466 Y CA -0.220 57.984 58.100 0.174 0.000 1.381 466 Y CB 0.605 39.104 38.460 0.065 0.000 1.273 466 Y HN 0.393 nan 8.280 nan 0.000 0.546 467 L N 4.175 125.571 121.223 0.289 0.000 2.309 467 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 467 L C -0.074 176.882 176.870 0.145 0.000 1.036 467 L CA -0.839 54.104 54.840 0.171 0.000 0.806 467 L CB 1.340 43.477 42.059 0.130 0.000 1.220 467 L HN 0.628 nan 8.230 nan 0.000 0.429 468 K N 1.103 121.563 120.400 0.100 0.000 2.155 468 K HA 0.284 4.603 4.320 -0.000 0.000 0.237 468 K C 1.213 177.863 176.600 0.085 0.000 1.040 468 K CA 0.192 56.531 56.287 0.087 0.000 0.912 468 K CB 0.449 32.995 32.500 0.075 0.000 1.137 468 K HN 0.654 nan 8.250 nan 0.000 0.498 469 E N 0.583 120.836 120.200 0.090 0.000 2.153 469 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 469 E C 0.155 176.843 176.600 0.146 0.000 0.988 469 E CA 1.760 58.218 56.400 0.097 0.000 0.811 469 E CB -0.428 29.320 29.700 0.080 0.000 0.746 469 E HN 0.615 nan 8.360 nan 0.000 0.466 470 H N -0.515 118.566 119.070 0.019 0.000 2.974 470 H HA 0.411 4.967 4.556 -0.000 0.000 0.285 470 H C -1.297 174.034 175.328 0.004 0.000 1.227 470 H CA -0.259 55.794 56.048 0.008 0.000 1.569 470 H CB 0.983 30.747 29.762 0.003 0.000 1.648 470 H HN 0.059 nan 8.280 nan 0.000 0.521 471 T N 6.081 120.511 114.554 -0.207 0.000 2.749 471 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 471 T C 0.247 174.778 174.700 -0.282 0.000 0.970 471 T CA -0.700 61.297 62.100 -0.173 0.000 0.980 471 T CB 0.563 69.381 68.868 -0.083 0.000 0.924 471 T HN 0.392 nan 8.240 nan 0.000 0.456 472 L N 4.354 125.438 121.223 -0.232 0.000 2.290 472 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 472 L C -0.252 176.486 176.870 -0.221 0.000 1.078 472 L CA -0.575 54.134 54.840 -0.219 0.000 0.815 472 L CB 0.541 42.518 42.059 -0.137 0.000 1.162 472 L HN 0.528 nan 8.230 nan 0.000 0.435 473 I N 2.655 123.054 120.570 -0.284 0.000 2.436 473 I HA 0.815 4.984 4.170 -0.000 0.000 0.289 473 I C 0.388 176.302 176.117 -0.339 0.000 1.010 473 I CA -0.122 60.935 61.300 -0.405 0.000 1.098 473 I CB 1.913 39.483 38.000 -0.716 0.000 1.266 473 I HN 0.737 nan 8.210 nan 0.000 0.434 474 G N 2.608 111.227 108.800 -0.302 0.000 2.317 474 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 474 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 474 G C -0.021 174.771 174.900 -0.180 0.000 1.287 474 G CA 0.104 45.080 45.100 -0.206 0.000 0.850 474 G HN 0.509 nan 8.290 nan 0.000 0.515 475 S N -0.808 114.820 115.700 -0.119 0.000 2.503 475 S HA 0.541 5.011 4.470 -0.000 0.000 0.217 475 S C 1.340 175.908 174.600 -0.053 0.000 0.999 475 S CA 1.197 59.345 58.200 -0.087 0.000 0.914 475 S CB 0.083 63.248 63.200 -0.058 0.000 0.782 475 S HN 1.939 nan 8.310 nan 0.000 0.520 476 A N 2.531 125.322 122.820 -0.049 0.000 2.483 476 A HA 0.334 4.654 4.320 -0.000 0.000 0.238 476 A C 1.122 178.688 177.584 -0.029 0.000 1.070 476 A CA -0.354 51.663 52.037 -0.032 0.000 0.770 476 A CB -0.012 18.971 19.000 -0.028 0.000 1.008 476 A HN 0.336 nan 8.150 nan 0.000 0.497 477 N N 1.176 119.866 118.700 -0.016 0.000 2.205 477 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 477 N C 1.889 177.392 175.510 -0.010 0.000 1.015 477 N CA 1.776 54.821 53.050 -0.009 0.000 0.862 477 N CB -0.347 38.139 38.487 -0.003 0.000 0.986 477 N HN 0.806 nan 8.380 nan 0.000 0.429 478 S N -0.151 115.541 115.700 -0.013 0.000 2.603 478 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 478 S C 0.692 175.280 174.600 -0.020 0.000 0.972 478 S CA 0.166 58.359 58.200 -0.011 0.000 0.935 478 S CB 0.040 63.235 63.200 -0.009 0.000 0.769 478 S HN 0.103 nan 8.310 nan 0.000 0.536 479 Q N 1.684 121.463 119.800 -0.035 0.000 2.259 479 Q HA 0.281 4.620 4.340 -0.000 0.000 0.249 479 Q C 0.224 176.197 176.000 -0.044 0.000 0.914 479 Q CA -0.304 55.464 55.803 -0.059 0.000 0.904 479 Q CB 0.912 29.592 28.738 -0.097 0.000 1.213 479 Q HN 0.287 nan 8.270 nan 0.000 0.428 480 D N 0.962 121.331 120.400 -0.053 0.000 2.117 480 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 480 D C 0.335 176.633 176.300 -0.005 0.000 0.982 480 D CA 1.244 55.233 54.000 -0.019 0.000 0.828 480 D CB 0.493 41.280 40.800 -0.022 0.000 0.967 480 D HN 0.425 nan 8.370 nan 0.000 0.464 481 I N 1.204 121.731 120.570 -0.072 0.000 2.382 481 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 481 I C -0.095 175.932 176.117 -0.150 0.000 1.007 481 I CA -0.459 60.788 61.300 -0.089 0.000 1.142 481 I CB 1.823 39.692 38.000 -0.219 0.000 1.289 481 I HN -0.264 nan 8.210 nan 0.000 0.453 482 Q N 7.463 127.220 119.800 -0.071 0.000 2.421 482 Q HA 0.470 4.810 4.340 -0.000 0.000 0.242 482 Q C -1.425 174.500 176.000 -0.125 0.000 1.024 482 Q CA -0.481 55.268 55.803 -0.090 0.000 0.891 482 Q CB 0.853 29.576 28.738 -0.025 0.000 1.222 482 Q HN 0.623 nan 8.270 nan 0.000 0.483 483 L N 4.132 125.201 121.223 -0.258 0.000 2.280 483 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 483 L C -0.800 175.908 176.870 -0.270 0.000 1.023 483 L CA -0.875 53.708 54.840 -0.428 0.000 0.819 483 L CB 1.229 42.809 42.059 -0.798 0.000 1.212 483 L HN 0.676 nan 8.230 nan 0.000 0.420 484 C N 2.739 121.988 119.300 -0.085 0.000 2.382 484 C HA 0.983 5.443 4.460 -0.000 0.000 0.327 484 C C 0.645 175.785 174.990 0.251 0.000 1.250 484 C CA -0.654 58.393 59.018 0.047 0.000 1.707 484 C CB 0.753 28.521 27.740 0.047 0.000 2.272 484 C HN 1.032 nan 8.230 nan 0.000 0.506 485 G N 2.398 111.321 108.800 0.205 0.000 2.358 485 G HA2 0.373 4.333 3.960 -0.000 0.000 0.301 485 G HA3 0.373 4.333 3.960 -0.000 0.000 0.301 485 G C -1.153 173.818 174.900 0.117 0.000 1.539 485 G CA -0.912 44.315 45.100 0.213 0.000 0.893 485 G HN 0.787 nan 8.290 nan 0.000 0.636 486 M N 1.323 120.961 119.600 0.062 0.000 2.261 486 M HA 0.378 4.858 4.480 -0.000 0.000 0.350 486 M C 1.533 177.877 176.300 0.073 0.000 1.343 486 M CA 2.779 58.110 55.300 0.051 0.000 1.003 486 M CB 0.190 32.807 32.600 0.028 0.000 1.848 486 M HN 2.387 nan 8.290 nan 0.000 0.456 487 G N 4.168 113.011 108.800 0.073 0.000 2.194 487 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 487 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 487 G C -0.128 174.816 174.900 0.073 0.000 0.987 487 G CA -0.156 45.004 45.100 0.100 0.000 0.635 487 G HN 0.607 nan 8.290 nan 0.000 0.520 488 I N 2.058 122.615 120.570 -0.022 0.000 2.365 488 I HA 0.450 4.619 4.170 -0.000 0.000 0.291 488 I C 1.124 177.239 176.117 -0.004 0.000 1.004 488 I CA -0.911 60.255 61.300 -0.224 0.000 1.311 488 I CB 0.960 38.780 38.000 -0.300 0.000 1.401 488 I HN 0.035 nan 8.210 nan 0.000 0.491 489 L N 7.632 128.973 121.223 0.196 0.000 2.421 489 L HA 0.247 4.587 4.340 -0.000 0.000 0.263 489 L C -1.197 175.703 176.870 0.050 0.000 1.122 489 L CA -1.411 53.515 54.840 0.143 0.000 0.804 489 L CB 0.546 42.703 42.059 0.164 0.000 1.150 489 L HN 0.294 nan 8.230 nan 0.000 0.457 490 P HA -0.139 nan 4.420 nan 0.000 0.215 490 P C -0.145 177.140 177.300 -0.025 0.000 1.157 490 P CA 1.059 64.153 63.100 -0.011 0.000 0.874 490 P CB 0.266 31.962 31.700 -0.006 0.000 0.790 491 E N -1.843 118.347 120.200 -0.017 0.000 2.101 491 E HA 0.150 4.499 4.350 -0.000 0.000 0.260 491 E C 0.018 176.599 176.600 -0.032 0.000 0.897 491 E CA -0.246 56.131 56.400 -0.038 0.000 0.744 491 E CB 0.533 30.211 29.700 -0.038 0.000 1.140 491 E HN 0.336 nan 8.360 nan 0.000 0.419 492 H N 0.733 119.699 119.070 -0.173 0.000 2.406 492 H HA 0.393 4.948 4.556 -0.000 0.000 0.304 492 H C 0.368 175.577 175.328 -0.199 0.000 1.042 492 H CA 0.797 56.730 56.048 -0.192 0.000 1.360 492 H CB 0.729 30.319 29.762 -0.287 0.000 1.448 492 H HN 0.556 nan 8.280 nan 0.000 0.553 493 C N 0.437 119.604 119.300 -0.222 0.000 3.239 493 C HA 0.558 5.018 4.460 -0.000 0.000 0.329 493 C C -1.566 173.300 174.990 -0.207 0.000 1.252 493 C CA -0.861 58.018 59.018 -0.231 0.000 1.323 493 C CB 0.370 27.922 27.740 -0.314 0.000 1.663 493 C HN 0.385 nan 8.230 nan 0.000 0.487 494 I N 4.350 124.837 120.570 -0.138 0.000 2.498 494 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 494 I C -0.652 175.412 176.117 -0.088 0.000 1.032 494 I CA -0.450 60.749 61.300 -0.167 0.000 1.073 494 I CB 1.685 39.582 38.000 -0.172 0.000 1.251 494 I HN 0.454 nan 8.210 nan 0.000 0.426 495 I N 5.041 125.550 120.570 -0.102 0.000 2.362 495 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 495 I C -0.929 175.166 176.117 -0.037 0.000 0.994 495 I CA -0.404 60.880 61.300 -0.028 0.000 1.158 495 I CB 1.404 39.416 38.000 0.020 0.000 1.315 495 I HN 0.444 nan 8.210 nan 0.000 0.451 496 D N 7.738 128.146 120.400 0.013 0.000 2.408 496 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 496 D C -0.219 176.111 176.300 0.049 0.000 1.075 496 D CA -0.227 53.810 54.000 0.061 0.000 0.832 496 D CB 2.389 43.250 40.800 0.102 0.000 1.162 496 D HN 0.262 nan 8.370 nan 0.000 0.515 497 I N 1.237 121.841 120.570 0.058 0.000 2.499 497 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 497 I C 0.961 177.105 176.117 0.046 0.000 0.992 497 I CA -0.252 61.077 61.300 0.048 0.000 1.297 497 I CB 1.486 39.520 38.000 0.056 0.000 1.410 497 I HN 0.054 nan 8.210 nan 0.000 0.507 498 T N 3.591 118.166 114.554 0.036 0.000 2.927 498 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 498 T C 0.487 175.204 174.700 0.030 0.000 0.998 498 T CA -0.345 61.773 62.100 0.030 0.000 1.019 498 T CB 1.546 70.428 68.868 0.024 0.000 1.061 498 T HN 0.831 nan 8.240 nan 0.000 0.518 504 M N 5.489 125.078 119.600 -0.018 0.000 2.124 504 M HA 0.646 5.126 4.480 -0.000 0.000 0.280 504 M C -1.574 174.729 176.300 0.006 0.000 0.954 504 M CA -0.229 55.063 55.300 -0.014 0.000 0.958 504 M CB 1.648 34.247 32.600 -0.001 0.000 1.611 504 M HN 0.723 nan 8.290 nan 0.000 0.449 505 L N 3.884 125.113 121.223 0.010 0.000 2.264 505 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 505 L C -0.842 176.048 176.870 0.034 0.000 1.044 505 L CA 0.063 54.930 54.840 0.045 0.000 0.807 505 L CB 1.279 43.388 42.059 0.084 0.000 1.192 505 L HN 0.765 nan 8.230 nan 0.000 0.425 506 T N 6.697 121.266 114.554 0.025 0.000 2.833 506 T HA 0.549 4.898 4.350 -0.000 0.000 0.297 506 T C -2.609 172.084 174.700 -0.011 0.000 1.015 506 T CA -1.654 60.449 62.100 0.005 0.000 0.963 506 T CB 1.032 69.900 68.868 0.000 0.000 0.955 506 T HN 0.476 nan 8.240 nan 0.000 0.449 507 P HA 0.276 nan 4.420 nan 0.000 0.281 507 P C -0.229 177.010 177.300 -0.101 0.000 1.249 507 P CA -0.650 62.410 63.100 -0.068 0.000 0.810 507 P CB 0.767 32.439 31.700 -0.047 0.000 1.008 508 Q N 1.047 120.747 119.800 -0.168 0.000 2.535 508 Q HA 0.122 4.462 4.340 -0.000 0.000 0.228 508 Q C 0.352 176.284 176.000 -0.113 0.000 1.062 508 Q CA 0.179 55.899 55.803 -0.137 0.000 0.967 508 Q CB 0.434 29.073 28.738 -0.165 0.000 1.273 508 Q HN 0.391 nan 8.270 nan 0.000 0.554 509 K N 0.646 121.001 120.400 -0.076 0.000 2.168 509 K HA 0.164 4.484 4.320 -0.000 0.000 0.258 509 K C 0.793 177.363 176.600 -0.051 0.000 1.010 509 K CA 0.734 56.988 56.287 -0.054 0.000 0.929 509 K CB 0.050 32.529 32.500 -0.035 0.000 0.998 509 K HN 0.872 nan 8.250 nan 0.000 0.479 510 N N -0.454 118.225 118.700 -0.036 0.000 2.800 510 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 510 N C -0.051 175.457 175.510 -0.003 0.000 1.078 510 N CA 1.543 54.584 53.050 -0.015 0.000 0.804 510 N CB -2.300 36.185 38.487 -0.004 0.000 1.135 510 N HN 0.751 nan 8.380 nan 0.000 0.565 511 T N -3.786 110.749 114.554 -0.032 0.000 2.792 511 T HA 0.766 5.116 4.350 -0.000 0.000 0.280 511 T C 0.171 174.881 174.700 0.017 0.000 0.990 511 T CA 0.544 62.638 62.100 -0.011 0.000 0.960 511 T CB 1.518 70.242 68.868 -0.240 0.000 0.939 511 T HN 1.461 nan 8.240 nan 0.000 0.439 512 R N 2.053 122.622 120.500 0.115 0.000 2.401 512 R HA 0.619 4.959 4.340 -0.000 0.000 0.299 512 R C 0.140 176.538 176.300 0.162 0.000 1.064 512 R CA -0.441 55.706 56.100 0.080 0.000 1.000 512 R CB -0.755 29.665 30.300 0.199 0.000 0.973 512 R HN 0.929 nan 8.270 nan 0.000 0.438 513 T N 2.149 116.647 114.554 -0.093 0.000 3.032 513 T HA 0.613 4.963 4.350 -0.000 0.000 0.312 513 T C -1.337 173.163 174.700 -0.334 0.000 1.078 513 T CA -0.338 61.759 62.100 -0.005 0.000 1.028 513 T CB 0.821 69.750 68.868 0.102 0.000 1.091 513 T HN 0.436 nan 8.240 nan 0.000 0.457 514 F N 1.301 121.236 119.950 -0.025 0.000 2.520 514 F HA 0.687 5.213 4.527 -0.000 0.000 0.322 514 F C -0.259 175.496 175.800 -0.075 0.000 1.103 514 F CA -1.074 56.901 58.000 -0.042 0.000 0.926 514 F CB 1.907 40.878 39.000 -0.048 0.000 1.154 514 F HN 0.227 nan 8.300 nan 0.000 0.453 515 V N 3.328 123.307 119.914 0.108 0.000 2.409 515 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 515 V C -0.325 175.817 176.094 0.081 0.000 1.020 515 V CA -1.254 61.076 62.300 0.050 0.000 0.848 515 V CB 1.348 33.174 31.823 0.006 0.000 0.990 515 V HN 0.835 nan 8.190 nan 0.000 0.430 516 N N 4.109 122.855 118.700 0.076 0.000 2.714 516 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 516 N C 1.224 176.781 175.510 0.079 0.000 1.014 516 N CA 1.517 54.609 53.050 0.071 0.000 0.735 516 N CB -1.015 37.503 38.487 0.052 0.000 0.924 516 N HN 1.539 nan 8.380 nan 0.000 0.540 517 G N -1.962 106.896 108.800 0.097 0.000 2.184 517 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.264 517 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.264 517 G C 0.063 175.074 174.900 0.185 0.000 0.975 517 G CA 0.864 46.001 45.100 0.062 0.000 0.642 517 G HN 1.353 nan 8.290 nan 0.000 0.536 518 S N -0.206 115.637 115.700 0.238 0.000 2.513 518 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 518 S C 0.094 174.789 174.600 0.159 0.000 1.087 518 S CA 0.401 58.748 58.200 0.245 0.000 1.012 518 S CB 2.104 65.369 63.200 0.109 0.000 1.044 518 S HN 1.723 nan 8.310 nan 0.000 0.485 519 S N 1.389 117.080 115.700 -0.015 0.000 2.572 519 S HA 0.513 4.983 4.470 -0.000 0.000 0.279 519 S C -0.194 174.269 174.600 -0.228 0.000 1.341 519 S CA -0.603 57.316 58.200 -0.469 0.000 1.043 519 S CB 0.226 63.098 63.200 -0.547 0.000 0.887 519 S HN 0.838 nan 8.310 nan 0.000 0.516 520 V N 2.862 122.624 119.914 -0.254 0.000 2.483 520 V HA 0.478 4.598 4.120 -0.000 0.000 0.297 520 V C 0.459 176.481 176.094 -0.120 0.000 1.027 520 V CA -0.345 61.878 62.300 -0.127 0.000 0.855 520 V CB 1.710 33.489 31.823 -0.074 0.000 0.995 520 V HN 1.116 nan 8.190 nan 0.000 0.424 521 S N 1.139 116.788 115.700 -0.085 0.000 2.629 521 S HA 0.361 4.831 4.470 -0.000 0.000 0.236 521 S C 0.371 174.944 174.600 -0.046 0.000 1.010 521 S CA 0.162 58.320 58.200 -0.070 0.000 0.981 521 S CB 0.315 63.474 63.200 -0.067 0.000 0.919 521 S HN 0.998 nan 8.310 nan 0.000 0.514 522 S N 0.019 115.698 115.700 -0.036 0.000 2.625 522 S HA 0.710 5.179 4.470 -0.000 0.000 0.271 522 S C -3.516 171.075 174.600 -0.015 0.000 1.161 522 S CA -1.431 56.755 58.200 -0.023 0.000 0.820 522 S CB 0.299 63.488 63.200 -0.019 0.000 1.137 522 S HN -0.037 nan 8.310 nan 0.000 0.470 523 P HA 0.350 nan 4.420 nan 0.000 0.263 523 P C -0.862 176.435 177.300 -0.005 0.000 1.175 523 P CA 0.212 63.309 63.100 -0.004 0.000 0.761 523 P CB 0.145 31.845 31.700 -0.001 0.000 0.794 524 I N 1.064 121.630 120.570 -0.007 0.000 2.827 524 I HA 0.245 4.415 4.170 -0.000 0.000 0.298 524 I C -0.846 175.247 176.117 -0.041 0.000 1.235 524 I CA -1.045 60.246 61.300 -0.015 0.000 1.021 524 I CB 2.228 40.222 38.000 -0.010 0.000 1.259 524 I HN 0.193 nan 8.210 nan 0.000 0.427 525 Q N 6.274 126.031 119.800 -0.071 0.000 2.267 525 Q HA 0.492 4.832 4.340 -0.000 0.000 0.255 525 Q C -1.668 174.144 176.000 -0.312 0.000 0.923 525 Q CA -0.556 55.143 55.803 -0.173 0.000 0.925 525 Q CB 1.182 29.808 28.738 -0.187 0.000 1.195 525 Q HN 0.599 nan 8.270 nan 0.000 0.417 526 L N 4.357 125.397 121.223 -0.305 0.000 2.325 526 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 526 L C 0.026 176.636 176.870 -0.435 0.000 1.054 526 L CA -0.837 53.834 54.840 -0.280 0.000 0.804 526 L CB 1.009 42.995 42.059 -0.122 0.000 1.200 526 L HN 0.645 nan 8.230 nan 0.000 0.436 527 H N -0.416 118.657 119.070 0.006 0.000 2.737 527 H HA 0.244 4.800 4.556 -0.000 0.000 0.358 527 H C -0.854 174.488 175.328 0.024 0.000 1.187 527 H CA -0.851 55.213 56.048 0.028 0.000 1.221 527 H CB 1.496 31.277 29.762 0.031 0.000 1.799 527 H HN 0.558 nan 8.280 nan 0.000 0.568 528 H N -0.440 118.690 119.070 0.101 0.000 3.001 528 H HA 0.137 4.693 4.556 -0.000 0.000 0.334 528 H C 1.230 176.560 175.328 0.003 0.000 1.034 528 H CA 1.815 57.871 56.048 0.013 0.000 1.420 528 H CB 0.084 29.849 29.762 0.004 0.000 1.405 528 H HN 0.978 nan 8.280 nan 0.000 0.593 529 G N 3.536 111.967 108.800 -0.615 0.000 2.162 529 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 529 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 529 G C -0.094 174.693 174.900 -0.187 0.000 0.976 529 G CA 0.242 45.091 45.100 -0.419 0.000 0.655 529 G HN 0.747 nan 8.290 nan 0.000 0.533 530 D N 0.249 120.572 120.400 -0.130 0.000 2.414 530 D HA 0.479 5.118 4.640 -0.000 0.000 0.242 530 D C 1.011 177.249 176.300 -0.105 0.000 1.129 530 D CA 0.292 54.251 54.000 -0.068 0.000 0.885 530 D CB 0.457 41.236 40.800 -0.034 0.000 1.198 530 D HN 0.383 nan 8.370 nan 0.000 0.437 531 R N 1.579 122.044 120.500 -0.059 0.000 2.393 531 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 531 R C -0.433 175.866 176.300 -0.002 0.000 0.968 531 R CA -0.523 55.548 56.100 -0.048 0.000 0.867 531 R CB 1.374 31.689 30.300 0.025 0.000 1.124 531 R HN 0.356 nan 8.270 nan 0.000 0.450 532 I N 3.976 124.505 120.570 -0.069 0.000 2.406 532 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 532 I C -1.049 175.028 176.117 -0.067 0.000 0.999 532 I CA -1.098 60.059 61.300 -0.238 0.000 1.124 532 I CB 1.778 39.346 38.000 -0.720 0.000 1.289 532 I HN 0.286 nan 8.210 nan 0.000 0.441 533 L N 7.010 128.207 121.223 -0.043 0.000 2.298 533 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 533 L C -1.430 175.489 176.870 0.080 0.000 1.013 533 L CA -0.080 54.808 54.840 0.080 0.000 0.824 533 L CB 0.992 43.060 42.059 0.015 0.000 1.221 533 L HN 0.435 nan 8.230 nan 0.000 0.418 534 W N 5.725 127.220 121.300 0.325 0.000 2.573 534 W HA 0.598 5.257 4.660 -0.000 0.000 0.326 534 W C 0.850 177.504 176.519 0.225 0.000 1.049 534 W CA 0.013 57.526 57.345 0.279 0.000 1.220 534 W CB 1.332 30.912 29.460 0.200 0.000 1.373 534 W HN 0.907 nan 8.180 nan 0.000 0.507 535 G N 2.749 111.808 108.800 0.432 0.000 2.581 535 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.291 535 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.291 535 G C 0.997 176.015 174.900 0.196 0.000 1.277 535 G CA 1.157 46.415 45.100 0.264 0.000 0.959 535 G HN 0.544 nan 8.290 nan 0.000 0.554 536 N N 0.059 118.821 118.700 0.103 0.000 2.171 536 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 536 N C 1.446 176.921 175.510 -0.058 0.000 1.021 536 N CA 2.056 55.115 53.050 0.014 0.000 0.854 536 N CB 0.001 38.480 38.487 -0.014 0.000 0.994 536 N HN 0.585 nan 8.380 nan 0.000 0.426 537 N N -0.964 117.670 118.700 -0.108 0.000 2.423 537 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 537 N C -1.831 173.558 175.510 -0.201 0.000 1.467 537 N CA -0.259 52.694 53.050 -0.162 0.000 0.847 537 N CB -0.113 38.268 38.487 -0.177 0.000 1.394 537 N HN 0.163 nan 8.380 nan 0.000 0.495 538 H N 0.625 119.788 119.070 0.156 0.000 2.872 538 H HA 0.234 4.789 4.556 -0.000 0.000 0.273 538 H C -1.001 174.527 175.328 0.333 0.000 1.205 538 H CA -0.024 56.187 56.048 0.272 0.000 1.342 538 H CB 0.047 30.095 29.762 0.476 0.000 1.469 538 H HN 0.125 nan 8.280 nan 0.000 0.487 539 F N 4.813 124.689 119.950 -0.123 0.000 2.445 539 F HA 0.369 4.896 4.527 0.000 0.000 0.348 539 F C -1.662 173.889 175.800 -0.415 0.000 1.125 539 F CA -1.563 56.330 58.000 -0.180 0.000 0.983 539 F CB 0.253 39.147 39.000 -0.176 0.000 1.198 539 F HN 0.185 nan 8.300 nan 0.000 0.436 540 F N 4.193 124.011 119.950 -0.221 0.000 2.603 540 F HA 0.616 5.142 4.527 -0.000 0.000 0.317 540 F C -0.144 175.422 175.800 -0.390 0.000 1.066 540 F CA -0.965 56.863 58.000 -0.286 0.000 0.941 540 F CB 1.918 40.826 39.000 -0.153 0.000 1.291 540 F HN 0.229 nan 8.300 nan 0.000 0.472 541 R N 1.773 122.205 120.500 -0.113 0.000 2.494 541 R HA 0.582 4.922 4.340 -0.000 0.000 0.305 541 R C -1.616 174.580 176.300 -0.174 0.000 0.959 541 R CA -1.054 54.930 56.100 -0.194 0.000 0.864 541 R CB 1.755 31.908 30.300 -0.245 0.000 1.159 541 R HN 0.645 nan 8.270 nan 0.000 0.446 542 L N 4.066 125.159 121.223 -0.217 0.000 2.290 542 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 542 L C -0.836 175.796 176.870 -0.396 0.000 1.078 542 L CA 0.064 54.759 54.840 -0.242 0.000 0.815 542 L CB 0.890 42.850 42.059 -0.164 0.000 1.162 542 L HN 0.515 nan 8.230 nan 0.000 0.435 543 N N 5.712 124.129 118.700 -0.472 0.000 2.479 543 N HA 0.353 5.092 4.740 -0.000 0.000 0.261 543 N C -1.517 173.889 175.510 -0.174 0.000 0.979 543 N CA -0.347 52.410 53.050 -0.488 0.000 0.930 543 N CB 0.791 38.646 38.487 -1.052 0.000 1.172 543 N HN 0.683 nan 8.380 nan 0.000 0.499 544 L N 4.554 125.905 121.223 0.212 0.000 2.307 544 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 544 L C -1.517 175.424 176.870 0.119 0.000 1.051 544 L CA -1.522 53.416 54.840 0.164 0.000 0.804 544 L CB 1.525 43.678 42.059 0.157 0.000 1.197 544 L HN 0.414 nan 8.230 nan 0.000 0.431 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.148 63.100 0.081 0.000 0.800 545 P CB 0.000 31.773 31.700 0.121 0.000 0.726