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 1ef1_1_C DATA FIRST_RESID 488 DATA SEQUENCE AEASADLRAD AMAKDRSEEE RTTEAEKNER VQKHLKALTS ELANARDESK DATA SEQUENCE KTANDXIHAE NXRLGRDKYK TLRQIRQGNT KQRIDEFES 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 488 A HA 0.000 nan 4.320 nan 0.000 0.244 488 A C 0.000 177.583 177.584 -0.001 0.000 1.274 488 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 488 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 489 E N -1.333 118.866 120.200 -0.001 0.000 2.343 489 E HA 0.665 5.015 4.350 -0.000 0.000 0.278 489 E C -0.957 175.643 176.600 -0.001 0.000 0.910 489 E CA -0.196 56.203 56.400 -0.001 0.000 0.757 489 E CB 2.314 32.013 29.700 -0.001 0.000 1.218 489 E HN 1.669 nan 8.360 nan 0.000 0.435 490 A N 1.731 124.551 122.820 -0.001 0.000 2.594 490 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 490 A C -1.239 176.344 177.584 -0.001 0.000 1.071 490 A CA -0.564 51.472 52.037 -0.001 0.000 0.685 490 A CB 2.098 21.097 19.000 -0.001 0.000 1.285 490 A HN 0.402 nan 8.150 nan 0.000 0.405 491 S N -0.772 114.927 115.700 -0.002 0.000 2.627 491 S HA 0.952 5.422 4.470 -0.000 0.000 0.283 491 S C -0.707 173.892 174.600 -0.002 0.000 1.127 491 S CA 0.015 58.214 58.200 -0.002 0.000 0.863 491 S CB 1.977 65.176 63.200 -0.002 0.000 1.121 491 S HN 2.175 nan 8.310 nan 0.000 0.479 492 A N 1.599 124.417 122.820 -0.002 0.000 2.512 492 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 492 A C -1.985 175.598 177.584 -0.002 0.000 1.054 492 A CA -0.777 51.259 52.037 -0.002 0.000 0.756 492 A CB 0.897 19.896 19.000 -0.002 0.000 1.293 492 A HN 0.595 nan 8.150 nan 0.000 0.395 493 D N 1.347 121.746 120.400 -0.002 0.000 2.264 493 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 493 D C -0.372 175.927 176.300 -0.003 0.000 1.070 493 D CA 0.299 54.297 54.000 -0.002 0.000 0.912 493 D CB 1.329 42.128 40.800 -0.002 0.000 1.193 493 D HN 0.442 nan 8.370 nan 0.000 0.427 494 L N 1.533 122.755 121.223 -0.002 0.000 2.319 494 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 494 L C 0.399 177.267 176.870 -0.003 0.000 1.005 494 L CA -0.645 54.193 54.840 -0.003 0.000 0.828 494 L CB 1.168 43.226 42.059 -0.002 0.000 1.227 494 L HN 0.375 nan 8.230 nan 0.000 0.415 495 R N 2.332 122.830 120.500 -0.003 0.000 2.594 495 R HA 0.778 5.118 4.340 -0.000 0.000 0.265 495 R C -0.922 175.376 176.300 -0.004 0.000 1.070 495 R CA -0.129 55.970 56.100 -0.003 0.000 0.909 495 R CB 1.221 31.519 30.300 -0.003 0.000 1.243 495 R HN 0.732 nan 8.270 nan 0.000 0.455 496 A N 0.671 123.489 122.820 -0.004 0.000 2.438 496 A HA 0.519 4.839 4.320 -0.000 0.000 0.280 496 A C 0.641 178.222 177.584 -0.005 0.000 1.160 496 A CA 0.475 52.510 52.037 -0.004 0.000 0.821 496 A CB -0.816 18.182 19.000 -0.004 0.000 1.101 496 A HN 1.587 nan 8.150 nan 0.000 0.515 497 D N 2.806 123.203 120.400 -0.005 0.000 2.639 497 D HA 0.552 5.192 4.640 -0.000 0.000 0.233 497 D C 0.477 176.773 176.300 -0.007 0.000 1.161 497 D CA 0.119 54.115 54.000 -0.006 0.000 1.003 497 D CB 0.378 41.174 40.800 -0.006 0.000 1.034 497 D HN 1.270 nan 8.370 nan 0.000 0.514 498 A N 0.577 123.393 122.820 -0.007 0.000 2.550 498 A HA 0.430 4.750 4.320 -0.000 0.000 0.263 498 A C 1.892 179.471 177.584 -0.009 0.000 1.065 498 A CA 0.963 52.996 52.037 -0.007 0.000 0.786 498 A CB -0.441 18.555 19.000 -0.007 0.000 0.985 498 A HN 1.519 nan 8.150 nan 0.000 0.518 499 M N 2.213 121.806 119.600 -0.010 0.000 2.501 499 M HA 0.543 5.023 4.480 -0.000 0.000 0.261 499 M C 1.376 177.667 176.300 -0.015 0.000 1.129 499 M CA 1.484 56.776 55.300 -0.013 0.000 1.126 499 M CB -1.719 30.873 32.600 -0.014 0.000 1.359 499 M HN 1.557 nan 8.290 nan 0.000 0.471 500 A N 0.853 123.665 122.820 -0.014 0.000 2.261 500 A HA 0.599 4.919 4.320 -0.000 0.000 0.275 500 A C 0.538 178.114 177.584 -0.014 0.000 1.246 500 A CA 0.407 52.435 52.037 -0.015 0.000 0.810 500 A CB 0.119 19.111 19.000 -0.012 0.000 1.168 500 A HN 0.827 nan 8.150 nan 0.000 0.506 501 K N -0.439 119.953 120.400 -0.013 0.000 2.738 501 K HA 0.112 4.431 4.320 -0.000 0.000 0.278 501 K C -1.883 174.711 176.600 -0.009 0.000 1.069 501 K CA -0.421 55.859 56.287 -0.011 0.000 0.942 501 K CB 0.656 33.149 32.500 -0.012 0.000 1.381 501 K HN 0.778 nan 8.250 nan 0.000 0.399 502 D N 2.617 123.013 120.400 -0.006 0.000 2.472 502 D HA 0.060 4.700 4.640 -0.000 0.000 0.237 502 D C 0.060 176.358 176.300 -0.003 0.000 1.141 502 D CA 1.187 55.184 54.000 -0.004 0.000 0.875 502 D CB 0.508 41.306 40.800 -0.003 0.000 1.192 502 D HN 0.590 nan 8.370 nan 0.000 0.450 503 R N 1.183 121.683 120.500 0.000 0.000 3.863 503 R HA -0.246 4.094 4.340 -0.000 0.000 0.313 503 R C 1.459 177.760 176.300 0.001 0.000 1.202 503 R CA 0.808 56.911 56.100 0.004 0.000 0.852 503 R CB -2.440 27.863 30.300 0.006 0.000 1.292 503 R HN 0.574 nan 8.270 nan 0.000 0.519 504 S N 0.845 116.540 115.700 -0.009 0.000 2.419 504 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 504 S C 1.776 176.355 174.600 -0.035 0.000 1.016 504 S CA 1.149 59.336 58.200 -0.022 0.000 0.974 504 S CB -0.123 63.059 63.200 -0.030 0.000 0.786 504 S HN 0.588 nan 8.310 nan 0.000 0.492 505 E N 2.148 122.335 120.200 -0.022 0.000 2.171 505 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 505 E C 1.576 178.189 176.600 0.021 0.000 0.997 505 E CA 1.690 58.078 56.400 -0.019 0.000 0.810 505 E CB -0.788 28.946 29.700 0.057 0.000 0.738 505 E HN 0.791 nan 8.360 nan 0.000 0.467 506 E N 0.564 120.787 120.200 0.040 0.000 2.265 506 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 506 E C 1.417 178.043 176.600 0.044 0.000 0.996 506 E CA 1.029 57.466 56.400 0.062 0.000 0.832 506 E CB 0.076 29.800 29.700 0.040 0.000 0.756 506 E HN 0.356 nan 8.360 nan 0.000 0.491 507 E N 0.360 120.556 120.200 -0.007 0.000 2.481 507 E HA 0.084 4.434 4.350 -0.000 0.000 0.198 507 E C 0.300 176.857 176.600 -0.071 0.000 1.027 507 E CA -0.005 56.382 56.400 -0.022 0.000 0.900 507 E CB 0.159 29.844 29.700 -0.026 0.000 0.993 507 E HN 0.145 nan 8.360 nan 0.000 0.482 508 R N 1.380 121.775 120.500 -0.174 0.000 2.734 508 R HA 0.168 4.508 4.340 -0.000 0.000 0.266 508 R C 0.668 176.816 176.300 -0.254 0.000 1.044 508 R CA 0.637 56.516 56.100 -0.368 0.000 1.128 508 R CB 0.362 30.136 30.300 -0.877 0.000 1.010 508 R HN 0.060 nan 8.270 nan 0.000 0.461 509 T N -2.271 112.167 114.554 -0.193 0.000 2.926 509 T HA 0.393 4.743 4.350 -0.000 0.000 0.289 509 T C 0.215 174.952 174.700 0.062 0.000 1.054 509 T CA -1.017 61.088 62.100 0.009 0.000 1.015 509 T CB 1.703 70.576 68.868 0.007 0.000 1.167 509 T HN 0.620 nan 8.240 nan 0.000 0.526 510 T N -1.302 113.354 114.554 0.170 0.000 2.849 510 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 510 T C 1.085 175.837 174.700 0.087 0.000 1.004 510 T CA -0.356 61.857 62.100 0.188 0.000 1.021 510 T CB 1.064 70.032 68.868 0.166 0.000 1.013 510 T HN 0.727 nan 8.240 nan 0.000 0.527 511 E N 0.949 121.196 120.200 0.079 0.000 2.110 511 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 511 E C 2.234 178.852 176.600 0.030 0.000 0.988 511 E CA 1.652 58.077 56.400 0.041 0.000 0.804 511 E CB -0.918 28.805 29.700 0.039 0.000 0.745 511 E HN 0.808 nan 8.360 nan 0.000 0.458 512 A N 0.394 123.238 122.820 0.040 0.000 2.067 512 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 512 A C 2.113 179.710 177.584 0.022 0.000 1.158 512 A CA 1.587 53.641 52.037 0.028 0.000 0.661 512 A CB -0.512 18.511 19.000 0.038 0.000 0.801 512 A HN 0.412 nan 8.150 nan 0.000 0.452 513 E N 0.325 120.543 120.200 0.031 0.000 2.230 513 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 513 E C 1.714 178.321 176.600 0.011 0.000 0.987 513 E CA 1.141 57.555 56.400 0.024 0.000 0.841 513 E CB -0.031 29.691 29.700 0.037 0.000 0.783 513 E HN 0.767 nan 8.360 nan 0.000 0.481 514 K N -0.675 119.730 120.400 0.008 0.000 2.361 514 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 514 K C 0.600 177.194 176.600 -0.010 0.000 1.032 514 K CA -0.153 56.133 56.287 -0.003 0.000 1.048 514 K CB 0.311 32.807 32.500 -0.007 0.000 0.842 514 K HN -0.152 nan 8.250 nan 0.000 0.526 515 N N 1.059 119.752 118.700 -0.011 0.000 2.479 515 N HA 0.090 4.830 4.740 -0.000 0.000 0.261 515 N C 0.203 175.689 175.510 -0.039 0.000 0.979 515 N CA 0.338 53.372 53.050 -0.025 0.000 0.930 515 N CB 1.867 40.341 38.487 -0.023 0.000 1.172 515 N HN 0.300 nan 8.380 nan 0.000 0.499 516 E N 2.964 123.135 120.200 -0.047 0.000 2.158 516 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 516 E C 2.001 178.541 176.600 -0.100 0.000 0.982 516 E CA 1.628 57.995 56.400 -0.055 0.000 0.823 516 E CB -0.618 29.058 29.700 -0.041 0.000 0.766 516 E HN 0.762 nan 8.360 nan 0.000 0.468 517 R N 0.323 120.735 120.500 -0.146 0.000 2.075 517 R HA 0.135 4.475 4.340 -0.000 0.000 0.232 517 R C 2.737 178.759 176.300 -0.463 0.000 1.126 517 R CA 1.391 57.309 56.100 -0.304 0.000 0.963 517 R CB -1.366 28.768 30.300 -0.276 0.000 0.858 517 R HN 0.400 nan 8.270 nan 0.000 0.435 518 V N 1.146 120.917 119.914 -0.238 0.000 2.358 518 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 518 V C 2.812 178.875 176.094 -0.051 0.000 1.047 518 V CA 2.310 64.541 62.300 -0.116 0.000 1.035 518 V CB -0.323 31.484 31.823 -0.027 0.000 0.658 518 V HN 0.764 nan 8.190 nan 0.000 0.452 519 Q N 0.133 119.901 119.800 -0.052 0.000 2.084 519 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 519 Q C 2.408 178.404 176.000 -0.007 0.000 0.978 519 Q CA 1.844 57.639 55.803 -0.014 0.000 0.844 519 Q CB -0.213 28.515 28.738 -0.016 0.000 0.898 519 Q HN 0.500 nan 8.270 nan 0.000 0.426 520 K N -0.489 119.883 120.400 -0.046 0.000 2.103 520 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 520 K C 1.680 178.334 176.600 0.090 0.000 1.052 520 K CA 1.359 57.644 56.287 -0.005 0.000 0.945 520 K CB -0.150 32.329 32.500 -0.036 0.000 0.722 520 K HN 0.399 nan 8.250 nan 0.000 0.443 521 H N 1.266 120.342 119.070 0.010 0.000 2.357 521 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 521 H C 2.196 177.530 175.328 0.011 0.000 1.082 521 H CA 1.287 57.340 56.048 0.009 0.000 1.342 521 H CB -0.345 29.422 29.762 0.008 0.000 1.389 521 H HN 0.119 nan 8.280 nan 0.000 0.511 522 L N 0.055 121.367 121.223 0.148 0.000 2.083 522 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 522 L C 2.432 179.342 176.870 0.066 0.000 1.083 522 L CA 1.170 56.063 54.840 0.088 0.000 0.752 522 L CB -0.228 41.872 42.059 0.068 0.000 0.899 522 L HN 0.108 nan 8.230 nan 0.000 0.433 523 K N 0.179 120.615 120.400 0.061 0.000 2.057 523 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 523 K C 2.120 178.746 176.600 0.044 0.000 1.050 523 K CA 1.385 57.699 56.287 0.045 0.000 0.935 523 K CB -0.366 32.156 32.500 0.036 0.000 0.715 523 K HN 0.256 nan 8.250 nan 0.000 0.439 524 A N 0.450 123.304 122.820 0.057 0.000 1.877 524 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 524 A C 2.143 179.745 177.584 0.031 0.000 1.186 524 A CA 1.457 53.521 52.037 0.046 0.000 0.620 524 A CB -0.760 18.277 19.000 0.061 0.000 0.822 524 A HN 0.256 nan 8.150 nan 0.000 0.443 525 L N -0.436 120.807 121.223 0.033 0.000 2.131 525 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 525 L C 2.754 179.636 176.870 0.021 0.000 1.092 525 L CA 1.672 56.524 54.840 0.020 0.000 0.759 525 L CB -0.695 41.375 42.059 0.020 0.000 0.903 525 L HN 0.396 nan 8.230 nan 0.000 0.435 526 T N -1.263 113.309 114.554 0.029 0.000 2.708 526 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 526 T C 2.120 176.832 174.700 0.020 0.000 1.037 526 T CA 1.615 63.731 62.100 0.027 0.000 1.146 526 T CB -0.144 68.742 68.868 0.031 0.000 0.865 526 T HN 0.296 nan 8.240 nan 0.000 0.435 527 S N 1.659 117.371 115.700 0.019 0.000 2.351 527 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 527 S C 2.097 176.704 174.600 0.011 0.000 1.035 527 S CA 1.228 59.437 58.200 0.015 0.000 1.031 527 S CB -0.402 62.807 63.200 0.015 0.000 0.928 527 S HN 0.627 nan 8.310 nan 0.000 0.433 528 E N 0.924 121.130 120.200 0.010 0.000 2.171 528 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 528 E C 1.776 178.379 176.600 0.004 0.000 0.997 528 E CA 0.976 57.379 56.400 0.005 0.000 0.810 528 E CB -0.333 29.367 29.700 0.001 0.000 0.738 528 E HN 0.464 nan 8.360 nan 0.000 0.467 529 L N -0.045 121.182 121.223 0.007 0.000 2.416 529 L HA 0.149 4.489 4.340 -0.000 0.000 0.216 529 L C 2.468 179.343 176.870 0.008 0.000 1.098 529 L CA 0.189 55.033 54.840 0.007 0.000 0.840 529 L CB -0.194 41.870 42.059 0.007 0.000 0.981 529 L HN 0.069 nan 8.230 nan 0.000 0.462 530 A N 0.925 123.751 122.820 0.010 0.000 1.958 530 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 530 A C 1.895 179.483 177.584 0.008 0.000 1.178 530 A CA 2.448 54.491 52.037 0.010 0.000 0.642 530 A CB -0.635 18.371 19.000 0.010 0.000 0.816 530 A HN 0.460 nan 8.150 nan 0.000 0.453 531 N N -1.535 117.169 118.700 0.006 0.000 2.336 531 N HA 0.315 5.055 4.740 -0.000 0.000 0.189 531 N C 1.178 176.690 175.510 0.004 0.000 1.113 531 N CA 0.720 53.773 53.050 0.005 0.000 0.858 531 N CB 0.132 38.621 38.487 0.004 0.000 0.970 531 N HN 0.444 nan 8.380 nan 0.000 0.471 532 A N -0.463 122.359 122.820 0.004 0.000 2.197 532 A HA 0.227 4.547 4.320 -0.000 0.000 0.210 532 A C 1.033 178.619 177.584 0.003 0.000 1.180 532 A CA -0.114 51.924 52.037 0.003 0.000 0.846 532 A CB 0.171 19.172 19.000 0.001 0.000 0.884 532 A HN 0.081 nan 8.150 nan 0.000 0.487 533 R N 1.701 122.204 120.500 0.005 0.000 2.537 533 R HA 0.152 4.491 4.340 -0.000 0.000 0.280 533 R C -1.051 175.252 176.300 0.006 0.000 1.058 533 R CA -0.079 56.024 56.100 0.006 0.000 1.057 533 R CB 0.035 30.341 30.300 0.009 0.000 0.973 533 R HN 0.187 nan 8.270 nan 0.000 0.438 534 D N 3.412 123.815 120.400 0.005 0.000 2.443 534 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 534 D C -0.116 176.188 176.300 0.006 0.000 1.097 534 D CA -0.170 53.833 54.000 0.005 0.000 0.865 534 D CB 0.873 41.675 40.800 0.004 0.000 1.034 534 D HN 0.524 nan 8.370 nan 0.000 0.511 535 E N 1.398 121.602 120.200 0.006 0.000 2.463 535 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 535 E C 1.327 177.930 176.600 0.007 0.000 1.045 535 E CA 0.394 56.799 56.400 0.007 0.000 0.872 535 E CB 0.168 29.872 29.700 0.007 0.000 0.797 535 E HN 0.498 nan 8.360 nan 0.000 0.538 536 S N -0.138 115.565 115.700 0.005 0.000 2.575 536 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 536 S C 0.771 175.374 174.600 0.005 0.000 0.966 536 S CA -0.127 58.076 58.200 0.005 0.000 0.911 536 S CB 0.294 63.496 63.200 0.004 0.000 0.780 536 S HN -0.103 nan 8.310 nan 0.000 0.514 537 K N 2.081 122.485 120.400 0.006 0.000 2.404 537 K HA 0.460 4.780 4.320 -0.000 0.000 0.257 537 K C -1.059 175.546 176.600 0.008 0.000 1.026 537 K CA 0.030 56.321 56.287 0.006 0.000 0.951 537 K CB 1.245 33.748 32.500 0.004 0.000 1.203 537 K HN 0.233 nan 8.250 nan 0.000 0.446 538 K N 1.567 121.972 120.400 0.009 0.000 2.565 538 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 538 K C -0.113 176.494 176.600 0.012 0.000 0.958 538 K CA -0.450 55.844 56.287 0.013 0.000 0.806 538 K CB 2.074 34.583 32.500 0.014 0.000 1.194 538 K HN 0.589 nan 8.250 nan 0.000 0.434 539 T N -1.089 113.472 114.554 0.013 0.000 2.816 539 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 539 T C 1.455 176.165 174.700 0.015 0.000 0.993 539 T CA -0.143 61.964 62.100 0.011 0.000 0.994 539 T CB 1.465 70.338 68.868 0.008 0.000 1.025 539 T HN 0.530 nan 8.240 nan 0.000 0.529 540 A N 1.571 124.399 122.820 0.013 0.000 1.883 540 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 540 A C 2.321 179.919 177.584 0.023 0.000 1.186 540 A CA 1.798 53.844 52.037 0.015 0.000 0.624 540 A CB -1.261 17.745 19.000 0.011 0.000 0.822 540 A HN 0.846 nan 8.150 nan 0.000 0.444 541 N N 0.866 119.579 118.700 0.023 0.000 2.166 541 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 541 N C 0.386 175.933 175.510 0.061 0.000 1.019 541 N CA 0.932 54.002 53.050 0.034 0.000 0.856 541 N CB -0.449 38.048 38.487 0.017 0.000 0.993 541 N HN 0.494 nan 8.380 nan 0.000 0.426 545 H N 2.470 121.536 119.070 -0.007 0.000 2.319 545 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 545 H C 2.033 177.358 175.328 -0.006 0.000 1.092 545 H CA 2.582 58.624 56.048 -0.009 0.000 1.302 545 H CB 0.121 29.878 29.762 -0.008 0.000 1.373 545 H HN 0.376 nan 8.280 nan 0.000 0.497 546 A N 0.077 122.803 122.820 -0.156 0.000 1.972 546 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 546 A C 2.321 179.815 177.584 -0.150 0.000 1.169 546 A CA 1.819 53.752 52.037 -0.174 0.000 0.635 546 A CB -0.466 18.512 19.000 -0.037 0.000 0.810 546 A HN 0.569 nan 8.150 nan 0.000 0.446 547 E N 0.823 120.963 120.200 -0.100 0.000 2.072 547 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 547 E C 0.820 177.367 176.600 -0.089 0.000 0.982 547 E CA 0.368 56.726 56.400 -0.070 0.000 0.803 547 E CB -0.247 29.431 29.700 -0.038 0.000 0.755 547 E HN 0.535 nan 8.360 nan 0.000 0.453 551 L N 1.206 122.402 121.223 -0.045 0.000 2.591 551 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 551 L C 0.878 177.732 176.870 -0.026 0.000 1.133 551 L CA 0.867 55.688 54.840 -0.031 0.000 0.880 551 L CB 0.722 42.764 42.059 -0.029 0.000 1.033 551 L HN 0.600 nan 8.230 nan 0.000 0.450 552 G N 0.995 109.776 108.800 -0.031 0.000 2.176 552 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 552 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 552 G C 0.255 175.146 174.900 -0.015 0.000 1.024 552 G CA -0.105 44.983 45.100 -0.020 0.000 0.755 552 G HN 0.382 nan 8.290 nan 0.000 0.507 553 R N 0.212 120.696 120.500 -0.027 0.000 2.528 553 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 553 R C -0.009 176.282 176.300 -0.016 0.000 1.056 553 R CA 0.219 56.307 56.100 -0.020 0.000 1.117 553 R CB 0.688 30.971 30.300 -0.028 0.000 1.085 553 R HN 0.588 nan 8.270 nan 0.000 0.530 554 D N -1.545 118.844 120.400 -0.018 0.000 2.623 554 D HA 0.093 4.732 4.640 -0.000 0.000 0.241 554 D C 0.118 176.355 176.300 -0.106 0.000 1.241 554 D CA -0.955 53.023 54.000 -0.037 0.000 0.788 554 D CB 1.284 42.091 40.800 0.012 0.000 1.413 554 D HN 0.273 nan 8.370 nan 0.000 0.429 555 K N 0.070 120.321 120.400 -0.248 0.000 2.052 555 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 555 K C 1.095 177.469 176.600 -0.378 0.000 1.053 555 K CA 1.866 57.910 56.287 -0.405 0.000 0.934 555 K CB -0.322 31.782 32.500 -0.661 0.000 0.717 555 K HN 0.611 nan 8.250 nan 0.000 0.450 556 Y N 0.003 120.309 120.300 0.010 0.000 2.263 556 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 556 Y C 2.388 178.291 175.900 0.005 0.000 1.130 556 Y CA 0.980 59.084 58.100 0.006 0.000 1.179 556 Y CB -0.182 38.282 38.460 0.005 0.000 0.998 556 Y HN 0.042 nan 8.280 nan 0.000 0.532 557 K N 0.504 120.971 120.400 0.111 0.000 2.057 557 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 557 K C 1.934 178.554 176.600 0.033 0.000 1.049 557 K CA 2.006 58.333 56.287 0.066 0.000 0.931 557 K CB -0.625 31.903 32.500 0.047 0.000 0.714 557 K HN 0.131 nan 8.250 nan 0.000 0.440 558 T N 1.167 115.725 114.554 0.006 0.000 2.777 558 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 558 T C 1.490 176.194 174.700 0.005 0.000 1.040 558 T CA 1.157 63.254 62.100 -0.004 0.000 1.141 558 T CB -0.249 68.604 68.868 -0.024 0.000 0.868 558 T HN 0.068 nan 8.240 nan 0.000 0.444 559 L N 1.389 122.617 121.223 0.009 0.000 2.042 559 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 559 L C 2.512 179.402 176.870 0.033 0.000 1.076 559 L CA 1.721 56.575 54.840 0.024 0.000 0.749 559 L CB -0.677 41.414 42.059 0.054 0.000 0.893 559 L HN 0.128 nan 8.230 nan 0.000 0.432 560 R N -0.908 119.620 120.500 0.045 0.000 2.082 560 R HA -0.273 4.066 4.340 -0.000 0.000 0.234 560 R C 2.366 178.680 176.300 0.024 0.000 1.136 560 R CA 2.091 58.214 56.100 0.037 0.000 0.935 560 R CB -0.374 29.952 30.300 0.043 0.000 0.842 560 R HN 0.535 nan 8.270 nan 0.000 0.430 561 Q N 1.029 120.841 119.800 0.021 0.000 2.077 561 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 561 Q C 2.017 178.025 176.000 0.013 0.000 0.989 561 Q CA 2.615 58.427 55.803 0.015 0.000 0.853 561 Q CB -0.449 28.296 28.738 0.012 0.000 0.907 561 Q HN 0.715 nan 8.270 nan 0.000 0.418 562 I N -2.779 117.798 120.570 0.012 0.000 3.001 562 I HA -0.033 4.137 4.170 -0.000 0.000 0.268 562 I C 1.527 177.649 176.117 0.009 0.000 1.267 562 I CA 0.821 62.128 61.300 0.010 0.000 1.472 562 I CB -0.171 37.834 38.000 0.008 0.000 1.089 562 I HN 0.053 nan 8.210 nan 0.000 0.468 563 R N 0.905 121.411 120.500 0.009 0.000 2.317 563 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 563 R C 0.432 176.737 176.300 0.008 0.000 0.914 563 R CA -0.086 56.017 56.100 0.007 0.000 1.060 563 R CB 0.053 30.358 30.300 0.008 0.000 1.015 563 R HN 0.553 nan 8.270 nan 0.000 0.498 564 Q N 0.332 120.138 119.800 0.010 0.000 2.394 564 Q HA 0.298 4.638 4.340 -0.000 0.000 0.248 564 Q C 0.396 176.402 176.000 0.010 0.000 0.992 564 Q CA 0.569 56.378 55.803 0.010 0.000 0.888 564 Q CB 1.066 29.811 28.738 0.010 0.000 1.257 564 Q HN 0.318 nan 8.270 nan 0.000 0.462 565 G N 1.331 110.136 108.800 0.009 0.000 2.707 565 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 565 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 565 G C -0.824 174.081 174.900 0.008 0.000 1.315 565 G CA -0.422 44.684 45.100 0.010 0.000 0.832 565 G HN 0.854 nan 8.290 nan 0.000 0.573 566 N N -1.473 117.232 118.700 0.009 0.000 2.405 566 N HA 0.595 5.335 4.740 -0.000 0.000 0.269 566 N C 1.421 176.936 175.510 0.008 0.000 1.249 566 N CA 0.485 53.539 53.050 0.007 0.000 0.974 566 N CB 0.331 38.822 38.487 0.007 0.000 1.204 566 N HN 0.541 nan 8.380 nan 0.000 0.565 567 T N -0.975 113.582 114.554 0.005 0.000 2.788 567 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 567 T C 1.421 176.128 174.700 0.011 0.000 1.044 567 T CA 1.644 63.746 62.100 0.002 0.000 1.139 567 T CB -0.313 68.553 68.868 -0.003 0.000 0.867 567 T HN 0.695 nan 8.240 nan 0.000 0.454 568 K N 0.931 121.340 120.400 0.015 0.000 2.155 568 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 568 K C 2.281 178.899 176.600 0.030 0.000 1.052 568 K CA 1.019 57.320 56.287 0.023 0.000 0.948 568 K CB -0.025 32.487 32.500 0.020 0.000 0.728 568 K HN 0.351 nan 8.250 nan 0.000 0.448 569 Q N 0.063 119.878 119.800 0.025 0.000 2.079 569 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 569 Q C 2.128 178.152 176.000 0.039 0.000 0.974 569 Q CA 1.385 57.206 55.803 0.028 0.000 0.840 569 Q CB 0.050 28.801 28.738 0.021 0.000 0.898 569 Q HN 0.276 nan 8.270 nan 0.000 0.430 570 R N 0.134 120.655 120.500 0.035 0.000 2.115 570 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 570 R C 2.109 178.455 176.300 0.078 0.000 1.100 570 R CA 0.848 56.974 56.100 0.044 0.000 0.980 570 R CB -0.074 30.237 30.300 0.019 0.000 0.875 570 R HN 0.260 nan 8.270 nan 0.000 0.445 571 I N 0.720 121.334 120.570 0.074 0.000 2.439 571 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 571 I C 1.302 177.530 176.117 0.184 0.000 1.139 571 I CA 1.073 62.452 61.300 0.131 0.000 1.438 571 I CB -0.111 37.939 38.000 0.085 0.000 1.085 571 I HN 0.077 nan 8.210 nan 0.000 0.427 572 D N 0.440 120.905 120.400 0.108 0.000 2.149 572 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 572 D C 2.011 178.355 176.300 0.073 0.000 0.972 572 D CA 0.960 55.006 54.000 0.077 0.000 0.835 572 D CB -0.039 40.789 40.800 0.046 0.000 0.966 572 D HN 0.354 nan 8.370 nan 0.000 0.476 573 E N -0.541 119.712 120.200 0.089 0.000 2.072 573 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 573 E C 1.939 178.608 176.600 0.116 0.000 0.985 573 E CA 0.403 56.850 56.400 0.079 0.000 0.801 573 E CB -0.138 29.607 29.700 0.075 0.000 0.750 573 E HN 0.174 nan 8.360 nan 0.000 0.452 574 F N 2.296 122.247 119.950 0.001 0.000 2.095 574 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 574 F C 2.034 177.834 175.800 0.001 0.000 1.104 574 F CA 1.686 59.686 58.000 0.001 0.000 1.232 574 F CB -0.186 38.814 39.000 0.001 0.000 0.987 574 F HN -0.007 nan 8.300 nan 0.000 0.475 575 E N 0.692 120.811 120.200 -0.134 0.000 2.150 575 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 575 E C 1.543 178.027 176.600 -0.194 0.000 0.985 575 E CA 0.877 57.111 56.400 -0.277 0.000 0.814 575 E CB -0.838 28.806 29.700 -0.093 0.000 0.752 575 E HN 0.501 nan 8.360 nan 0.000 0.466 576 S N 0.000 115.643 115.700 -0.095 0.000 2.498 576 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 576 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 576 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 576 S HN 0.000 nan 8.310 nan 0.000 0.517