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 1nlw_1_D DATA FIRST_RESID 502 DATA SEQUENCE SRSTHNEMEK NRRAHLRLSL EKLKGLVPLG PDSSRHTTLS LLTKAKLHIK DATA SEQUENCE KLEDSDRKAV HQIDQLQREQ RHLKRQL 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 502 S HA 0.000 nan 4.470 nan 0.000 0.000 502 S C 0.000 174.628 174.600 0.046 0.000 0.000 502 S CA 0.000 58.211 58.200 0.019 0.000 0.000 502 S CB 0.000 nan 63.200 nan 0.000 0.000 503 R N 1.193 121.721 120.500 0.048 0.000 2.083 503 R HA -0.044 4.290 4.340 -0.011 0.000 0.237 503 R C 2.266 178.613 176.300 0.077 0.000 1.137 503 R CA 1.718 57.862 56.100 0.075 0.000 0.951 503 R CB -0.321 30.009 30.300 0.049 0.000 0.851 503 R HN 0.480 nan 8.270 nan 0.000 0.434 504 S N -0.554 115.175 115.700 0.048 0.000 2.453 504 S HA -0.069 4.394 4.470 -0.011 0.000 0.231 504 S C 1.591 176.216 174.600 0.043 0.000 1.005 504 S CA 1.253 59.474 58.200 0.035 0.000 0.949 504 S CB 0.015 63.228 63.200 0.022 0.000 0.774 504 S HN 0.352 nan 8.310 nan 0.000 0.510 505 T N -0.066 114.523 114.554 0.058 0.000 2.812 505 T HA -0.046 4.298 4.350 -0.011 0.000 0.264 505 T C 1.587 176.350 174.700 0.105 0.000 1.042 505 T CA 1.106 63.242 62.100 0.060 0.000 1.140 505 T CB -0.445 68.451 68.868 0.048 0.000 0.870 505 T HN 0.619 nan 8.240 nan 0.000 0.445 506 H N 1.515 120.584 119.070 -0.001 0.000 2.321 506 H HA -0.094 4.456 4.556 -0.011 0.000 0.300 506 H C 2.062 177.390 175.328 0.000 0.000 1.087 506 H CA 1.122 57.170 56.048 -0.001 0.000 1.319 506 H CB 0.137 29.899 29.762 -0.001 0.000 1.379 506 H HN 0.199 nan 8.280 nan 0.000 0.501 507 N N 0.954 119.642 118.700 -0.020 0.000 2.018 507 N HA -0.169 4.565 4.740 -0.011 0.000 0.196 507 N C 1.823 177.297 175.510 -0.060 0.000 1.043 507 N CA 1.128 54.123 53.050 -0.092 0.000 0.856 507 N CB -0.535 37.930 38.487 -0.037 0.000 1.042 507 N HN 0.470 nan 8.380 nan 0.000 0.423 508 E N 0.980 121.172 120.200 -0.013 0.000 2.097 508 E HA -0.119 4.224 4.350 -0.011 0.000 0.196 508 E C 2.108 178.706 176.600 -0.003 0.000 1.000 508 E CA 0.835 57.233 56.400 -0.004 0.000 0.804 508 E CB -0.297 29.409 29.700 0.010 0.000 0.740 508 E HN 0.474 nan 8.360 nan 0.000 0.454 509 M N 0.072 119.680 119.600 0.012 0.000 2.117 509 M HA -0.183 4.291 4.480 -0.011 0.000 0.262 509 M C 2.269 178.566 176.300 -0.005 0.000 1.065 509 M CA 1.440 56.753 55.300 0.021 0.000 1.114 509 M CB -0.294 32.348 32.600 0.071 0.000 1.361 509 M HN -0.044 nan 8.290 nan 0.000 0.408 510 E N 0.992 121.158 120.200 -0.056 0.000 2.072 510 E HA -0.123 4.220 4.350 -0.011 0.000 0.191 510 E C 1.766 178.338 176.600 -0.047 0.000 0.985 510 E CA 1.466 57.816 56.400 -0.082 0.000 0.801 510 E CB 0.019 29.599 29.700 -0.199 0.000 0.750 510 E HN 0.311 nan 8.360 nan 0.000 0.452 511 K N -0.568 119.806 120.400 -0.043 0.000 2.057 511 K HA -0.169 4.144 4.320 -0.011 0.000 0.207 511 K C 2.356 178.956 176.600 -0.000 0.000 1.049 511 K CA 1.494 57.768 56.287 -0.021 0.000 0.931 511 K CB -0.539 31.950 32.500 -0.019 0.000 0.714 511 K HN 0.328 nan 8.250 nan 0.000 0.440 512 N N 1.707 120.410 118.700 0.005 0.000 2.188 512 N HA -0.183 4.550 4.740 -0.011 0.000 0.184 512 N C 1.915 177.448 175.510 0.038 0.000 1.018 512 N CA 1.263 54.327 53.050 0.023 0.000 0.858 512 N CB -0.428 38.070 38.487 0.018 0.000 0.989 512 N HN 0.198 nan 8.380 nan 0.000 0.426 513 R N 0.058 120.568 120.500 0.017 0.000 2.073 513 R HA -0.018 4.315 4.340 -0.011 0.000 0.234 513 R C 2.484 178.812 176.300 0.048 0.000 1.134 513 R CA 1.099 57.208 56.100 0.016 0.000 0.952 513 R CB -0.138 30.160 30.300 -0.003 0.000 0.850 513 R HN 0.450 nan 8.270 nan 0.000 0.433 514 R N -0.273 120.244 120.500 0.028 0.000 2.081 514 R HA -0.080 4.253 4.340 -0.011 0.000 0.235 514 R C 2.319 178.646 176.300 0.045 0.000 1.131 514 R CA 1.285 57.403 56.100 0.030 0.000 0.960 514 R CB -0.340 29.964 30.300 0.007 0.000 0.856 514 R HN 0.238 nan 8.270 nan 0.000 0.436 515 A N 1.055 123.902 122.820 0.045 0.000 1.883 515 A HA -0.245 4.068 4.320 -0.011 0.000 0.217 515 A C 2.075 179.695 177.584 0.060 0.000 1.186 515 A CA 1.697 53.759 52.037 0.041 0.000 0.624 515 A CB -0.907 18.115 19.000 0.036 0.000 0.822 515 A HN 0.415 nan 8.150 nan 0.000 0.444 516 H N -0.692 118.377 119.070 -0.002 0.000 2.387 516 H HA -0.082 4.468 4.556 -0.011 0.000 0.299 516 H C 1.887 177.215 175.328 0.000 0.000 1.090 516 H CA 1.783 57.831 56.048 -0.000 0.000 1.332 516 H CB -0.173 29.590 29.762 0.001 0.000 1.386 516 H HN 0.300 nan 8.280 nan 0.000 0.516 517 L N 1.355 122.688 121.223 0.183 0.000 2.056 517 L HA -0.077 4.257 4.340 -0.011 0.000 0.207 517 L C 2.834 179.712 176.870 0.014 0.000 1.078 517 L CA 1.272 56.182 54.840 0.116 0.000 0.749 517 L CB -0.584 41.533 42.059 0.096 0.000 0.901 517 L HN 0.160 nan 8.230 nan 0.000 0.433 518 R N -1.018 119.485 120.500 0.004 0.000 2.105 518 R HA -0.150 4.183 4.340 -0.011 0.000 0.239 518 R C 2.203 178.477 176.300 -0.045 0.000 1.135 518 R CA 1.304 57.395 56.100 -0.015 0.000 0.967 518 R CB -0.491 29.804 30.300 -0.009 0.000 0.861 518 R HN 0.358 nan 8.270 nan 0.000 0.442 519 L N -0.009 121.163 121.223 -0.085 0.000 2.027 519 L HA -0.150 4.183 4.340 -0.011 0.000 0.206 519 L C 2.437 179.230 176.870 -0.129 0.000 1.074 519 L CA 1.176 55.945 54.840 -0.119 0.000 0.745 519 L CB -0.382 41.571 42.059 -0.176 0.000 0.898 519 L HN 0.138 nan 8.230 nan 0.000 0.433 520 S N 0.076 115.672 115.700 -0.173 0.000 2.370 520 S HA -0.189 4.275 4.470 -0.011 0.000 0.226 520 S C 1.835 176.405 174.600 -0.050 0.000 1.033 520 S CA 1.212 59.344 58.200 -0.113 0.000 1.011 520 S CB -0.322 62.832 63.200 -0.076 0.000 0.852 520 S HN 0.199 nan 8.310 nan 0.000 0.457 521 L N 1.932 123.133 121.223 -0.036 0.000 2.017 521 L HA -0.073 4.260 4.340 -0.011 0.000 0.208 521 L C 2.331 179.188 176.870 -0.022 0.000 1.073 521 L CA 1.988 56.817 54.840 -0.018 0.000 0.745 521 L CB -0.805 41.248 42.059 -0.010 0.000 0.894 521 L HN 0.344 nan 8.230 nan 0.000 0.432 522 E N -0.682 119.500 120.200 -0.030 0.000 2.110 522 E HA -0.297 4.047 4.350 -0.011 0.000 0.193 522 E C 2.272 178.856 176.600 -0.027 0.000 0.988 522 E CA 1.387 57.771 56.400 -0.027 0.000 0.804 522 E CB -0.134 29.548 29.700 -0.030 0.000 0.745 522 E HN 0.461 nan 8.360 nan 0.000 0.458 523 K N 0.026 120.405 120.400 -0.034 0.000 2.097 523 K HA -0.157 4.157 4.320 -0.011 0.000 0.205 523 K C 2.129 178.720 176.600 -0.015 0.000 1.050 523 K CA 1.021 57.291 56.287 -0.027 0.000 0.938 523 K CB -0.085 32.393 32.500 -0.036 0.000 0.718 523 K HN 0.178 nan 8.250 nan 0.000 0.442 524 L N 1.757 122.972 121.223 -0.012 0.000 2.109 524 L HA -0.083 4.250 4.340 -0.011 0.000 0.207 524 L C 2.128 178.995 176.870 -0.005 0.000 1.086 524 L CA 1.735 56.575 54.840 0.000 0.000 0.760 524 L CB -0.521 41.541 42.059 0.006 0.000 0.910 524 L HN 0.084 nan 8.230 nan 0.000 0.437 525 K N -0.687 119.705 120.400 -0.013 0.000 2.103 525 K HA -0.162 4.152 4.320 -0.011 0.000 0.207 525 K C 1.907 178.491 176.600 -0.027 0.000 1.048 525 K CA 1.472 57.747 56.287 -0.021 0.000 0.930 525 K CB -0.555 31.933 32.500 -0.020 0.000 0.716 525 K HN 0.507 nan 8.250 nan 0.000 0.444 526 G N 0.718 109.505 108.800 -0.021 0.000 2.443 526 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.219 526 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.219 526 G C 1.247 176.134 174.900 -0.020 0.000 1.131 526 G CA 0.305 45.392 45.100 -0.021 0.000 0.775 526 G HN 0.241 nan 8.290 nan 0.000 0.547 527 L N 0.955 122.172 121.223 -0.010 0.000 2.611 527 L HA 0.219 4.552 4.340 -0.011 0.000 0.229 527 L C -0.076 176.783 176.870 -0.019 0.000 1.137 527 L CA -0.240 54.605 54.840 0.008 0.000 0.901 527 L CB 0.550 42.633 42.059 0.039 0.000 1.098 527 L HN -0.073 nan 8.230 nan 0.000 0.456 528 V N 1.189 121.053 119.914 -0.083 0.000 2.311 528 V HA 0.209 4.323 4.120 -0.011 0.000 0.275 528 V C -1.777 174.159 176.094 -0.264 0.000 1.022 528 V CA -1.085 61.085 62.300 -0.217 0.000 0.830 528 V CB 1.296 33.046 31.823 -0.122 0.000 1.012 528 V HN -0.006 nan 8.190 nan 0.000 0.452 529 P HA 0.016 nan 4.420 nan 0.000 0.288 529 P C 0.201 177.389 177.300 -0.188 0.000 1.448 529 P CA 0.697 63.641 63.100 -0.260 0.000 0.764 529 P CB -0.022 31.519 31.700 -0.264 0.000 1.472 530 L N -0.461 120.660 121.223 -0.170 0.000 3.059 530 L HA 0.442 4.776 4.340 -0.011 0.000 0.298 530 L C 0.692 177.519 176.870 -0.071 0.000 1.304 530 L CA 0.101 54.881 54.840 -0.100 0.000 0.855 530 L CB -0.183 41.822 42.059 -0.089 0.000 1.266 530 L HN 0.216 nan 8.230 nan 0.000 0.572 531 G N 1.495 110.255 108.800 -0.066 0.000 2.441 531 G HA2 -0.090 3.863 3.960 -0.011 0.000 0.139 531 G HA3 -0.090 3.863 3.960 -0.011 0.000 0.139 531 G C -1.909 172.963 174.900 -0.047 0.000 1.067 531 G CA -0.051 45.021 45.100 -0.047 0.000 0.766 531 G HN 0.244 nan 8.290 nan 0.000 0.484 532 P HA 0.165 nan 4.420 nan 0.000 0.242 532 P C -0.191 177.092 177.300 -0.030 0.000 1.197 532 P CA 0.881 63.955 63.100 -0.043 0.000 0.765 532 P CB 0.440 32.112 31.700 -0.047 0.000 0.936 533 D N -0.595 119.789 120.400 -0.027 0.000 2.785 533 D HA 0.072 4.705 4.640 -0.011 0.000 0.324 533 D C -0.248 176.041 176.300 -0.019 0.000 1.523 533 D CA 0.116 54.104 54.000 -0.020 0.000 0.789 533 D CB 0.414 41.204 40.800 -0.017 0.000 1.171 533 D HN 0.084 nan 8.370 nan 0.000 0.447 534 S N -1.033 114.654 115.700 -0.020 0.000 2.552 534 S HA 0.465 4.929 4.470 -0.011 0.000 0.314 534 S C 0.499 175.089 174.600 -0.016 0.000 1.099 534 S CA -0.521 57.669 58.200 -0.018 0.000 1.070 534 S CB 1.877 65.066 63.200 -0.019 0.000 0.998 534 S HN -0.169 nan 8.310 nan 0.000 0.474 535 S N 1.994 117.686 115.700 -0.013 0.000 2.614 535 S HA 0.243 4.706 4.470 -0.011 0.000 0.230 535 S C 1.887 176.481 174.600 -0.011 0.000 0.952 535 S CA 0.094 58.287 58.200 -0.012 0.000 0.949 535 S CB 0.119 63.313 63.200 -0.011 0.000 0.786 535 S HN 0.875 nan 8.310 nan 0.000 0.478 536 R N 0.569 121.063 120.500 -0.011 0.000 2.103 536 R HA 0.263 4.596 4.340 -0.011 0.000 0.212 536 R C 1.025 177.319 176.300 -0.009 0.000 1.107 536 R CA 0.987 57.081 56.100 -0.010 0.000 1.025 536 R CB -1.735 28.559 30.300 -0.009 0.000 0.929 536 R HN 0.681 nan 8.270 nan 0.000 0.456 537 H N 0.199 119.262 119.070 -0.011 0.000 3.134 537 H HA 0.329 4.878 4.556 -0.011 0.000 0.326 537 H C 0.755 176.078 175.328 -0.009 0.000 1.017 537 H CA 0.683 56.724 56.048 -0.011 0.000 1.359 537 H CB -0.081 29.672 29.762 -0.015 0.000 1.300 537 H HN 0.671 nan 8.280 nan 0.000 0.596 538 T N 1.214 115.764 114.554 -0.007 0.000 2.810 538 T HA 0.198 4.542 4.350 -0.011 0.000 0.277 538 T C 1.898 176.595 174.700 -0.004 0.000 0.973 538 T CA 0.357 62.454 62.100 -0.005 0.000 0.949 538 T CB 0.404 69.270 68.868 -0.003 0.000 1.075 538 T HN 0.747 nan 8.240 nan 0.000 0.537 539 T N 1.944 116.496 114.554 -0.002 0.000 2.708 539 T HA -0.082 4.262 4.350 -0.011 0.000 0.266 539 T C 1.898 176.599 174.700 0.001 0.000 1.037 539 T CA 1.370 63.470 62.100 -0.000 0.000 1.146 539 T CB -0.379 68.490 68.868 0.002 0.000 0.865 539 T HN 0.389 nan 8.240 nan 0.000 0.435 540 L N 1.894 123.118 121.223 0.001 0.000 1.989 540 L HA -0.117 4.217 4.340 -0.011 0.000 0.211 540 L C 2.701 179.572 176.870 0.002 0.000 1.071 540 L CA 2.451 57.293 54.840 0.003 0.000 0.749 540 L CB -1.176 40.884 42.059 0.002 0.000 0.890 540 L HN 0.374 nan 8.230 nan 0.000 0.431 541 S N -0.796 114.904 115.700 -0.000 0.000 2.370 541 S HA -0.247 4.216 4.470 -0.011 0.000 0.226 541 S C 2.058 176.657 174.600 -0.001 0.000 1.033 541 S CA 1.530 59.729 58.200 -0.001 0.000 1.011 541 S CB -1.224 61.973 63.200 -0.004 0.000 0.852 541 S HN 0.391 nan 8.310 nan 0.000 0.457 542 L N 1.537 122.758 121.223 -0.003 0.000 2.017 542 L HA 0.134 4.468 4.340 -0.011 0.000 0.208 542 L C 2.394 179.267 176.870 0.005 0.000 1.073 542 L CA 1.532 56.370 54.840 -0.003 0.000 0.745 542 L CB -0.868 41.188 42.059 -0.005 0.000 0.894 542 L HN 0.386 nan 8.230 nan 0.000 0.432 543 L N -1.108 120.119 121.223 0.007 0.000 2.042 543 L HA -0.249 4.085 4.340 -0.011 0.000 0.210 543 L C 2.338 179.217 176.870 0.016 0.000 1.076 543 L CA 1.901 56.749 54.840 0.012 0.000 0.749 543 L CB -0.986 41.080 42.059 0.011 0.000 0.893 543 L HN 0.331 nan 8.230 nan 0.000 0.432 544 T N -0.571 113.990 114.554 0.013 0.000 2.701 544 T HA -0.167 4.176 4.350 -0.011 0.000 0.263 544 T C 1.895 176.608 174.700 0.021 0.000 1.040 544 T CA 1.186 63.295 62.100 0.015 0.000 1.147 544 T CB -0.054 68.820 68.868 0.010 0.000 0.865 544 T HN 0.279 nan 8.240 nan 0.000 0.426 545 K N 1.345 121.755 120.400 0.016 0.000 2.063 545 K HA -0.031 4.283 4.320 -0.011 0.000 0.208 545 K C 2.676 179.306 176.600 0.051 0.000 1.048 545 K CA 1.261 57.560 56.287 0.020 0.000 0.928 545 K CB -0.366 32.130 32.500 -0.007 0.000 0.713 545 K HN 0.274 nan 8.250 nan 0.000 0.442 546 A N 2.128 124.975 122.820 0.046 0.000 1.892 546 A HA -0.270 4.043 4.320 -0.011 0.000 0.218 546 A C 2.119 179.753 177.584 0.083 0.000 1.188 546 A CA 1.931 54.013 52.037 0.075 0.000 0.631 546 A CB -0.510 18.519 19.000 0.048 0.000 0.822 546 A HN 0.276 nan 8.150 nan 0.000 0.447 547 K N -0.207 120.224 120.400 0.051 0.000 1.991 547 K HA -0.140 4.174 4.320 -0.011 0.000 0.212 547 K C 1.941 178.568 176.600 0.045 0.000 1.049 547 K CA 1.814 58.124 56.287 0.039 0.000 0.932 547 K CB -0.432 32.083 32.500 0.025 0.000 0.717 547 K HN 0.490 nan 8.250 nan 0.000 0.441 548 L N 0.028 121.282 121.223 0.053 0.000 2.127 548 L HA -0.206 4.127 4.340 -0.011 0.000 0.211 548 L C 2.704 179.629 176.870 0.092 0.000 1.089 548 L CA 1.444 56.318 54.840 0.056 0.000 0.757 548 L CB -0.796 41.293 42.059 0.050 0.000 0.899 548 L HN 0.401 nan 8.230 nan 0.000 0.434 549 H N 0.553 119.624 119.070 0.002 0.000 2.357 549 H HA -0.093 4.457 4.556 -0.010 0.000 0.301 549 H C 2.181 177.510 175.328 0.002 0.000 1.082 549 H CA 1.551 57.600 56.048 0.002 0.000 1.342 549 H CB -0.033 29.730 29.762 0.001 0.000 1.389 549 H HN 0.168 nan 8.280 nan 0.000 0.511 550 I N 0.040 120.587 120.570 -0.037 0.000 2.179 550 I HA -0.261 3.903 4.170 -0.011 0.000 0.242 550 I C 2.173 178.237 176.117 -0.088 0.000 1.088 550 I CA 1.342 62.582 61.300 -0.099 0.000 1.357 550 I CB -0.156 37.827 38.000 -0.029 0.000 1.051 550 I HN 0.142 nan 8.210 nan 0.000 0.409 551 K N 0.740 121.118 120.400 -0.037 0.000 2.103 551 K HA -0.193 4.120 4.320 -0.011 0.000 0.207 551 K C 2.087 178.665 176.600 -0.037 0.000 1.048 551 K CA 1.186 57.457 56.287 -0.026 0.000 0.930 551 K CB -0.256 32.241 32.500 -0.004 0.000 0.716 551 K HN 0.010 nan 8.250 nan 0.000 0.444 552 K N 0.784 121.159 120.400 -0.042 0.000 2.025 552 K HA -0.047 4.267 4.320 -0.011 0.000 0.207 552 K C 2.000 178.552 176.600 -0.079 0.000 1.049 552 K CA 1.289 57.554 56.287 -0.036 0.000 0.933 552 K CB -0.409 32.100 32.500 0.015 0.000 0.714 552 K HN 0.134 nan 8.250 nan 0.000 0.438 553 L N 0.995 122.113 121.223 -0.176 0.000 1.989 553 L HA -0.211 4.123 4.340 -0.011 0.000 0.211 553 L C 2.388 179.206 176.870 -0.087 0.000 1.071 553 L CA 1.650 56.390 54.840 -0.167 0.000 0.749 553 L CB -0.440 41.465 42.059 -0.257 0.000 0.890 553 L HN 0.266 nan 8.230 nan 0.000 0.431 554 E N -0.254 119.901 120.200 -0.076 0.000 2.160 554 E HA -0.294 4.050 4.350 -0.011 0.000 0.195 554 E C 1.672 178.255 176.600 -0.028 0.000 0.991 554 E CA 1.624 57.998 56.400 -0.043 0.000 0.810 554 E CB -0.175 29.504 29.700 -0.036 0.000 0.742 554 E HN 0.515 nan 8.360 nan 0.000 0.466 555 D N 0.074 120.457 120.400 -0.028 0.000 2.117 555 D HA -0.083 4.550 4.640 -0.011 0.000 0.198 555 D C 1.825 178.122 176.300 -0.005 0.000 0.982 555 D CA 1.186 55.178 54.000 -0.013 0.000 0.828 555 D CB 0.150 40.944 40.800 -0.010 0.000 0.967 555 D HN -0.093 nan 8.370 nan 0.000 0.464 556 S N -0.332 115.361 115.700 -0.011 0.000 2.428 556 S HA -0.134 4.329 4.470 -0.011 0.000 0.230 556 S C 1.528 176.129 174.600 0.000 0.000 1.014 556 S CA 0.780 58.979 58.200 -0.002 0.000 0.957 556 S CB -0.221 62.975 63.200 -0.008 0.000 0.784 556 S HN 0.391 nan 8.310 nan 0.000 0.499 557 D N 1.101 121.496 120.400 -0.008 0.000 2.123 557 D HA -0.064 4.570 4.640 -0.011 0.000 0.200 557 D C 2.014 178.320 176.300 0.010 0.000 0.976 557 D CA 0.778 54.776 54.000 -0.003 0.000 0.831 557 D CB 0.103 40.896 40.800 -0.013 0.000 0.974 557 D HN 0.251 nan 8.370 nan 0.000 0.469 558 R N 0.503 121.010 120.500 0.011 0.000 2.115 558 R HA -0.048 4.285 4.340 -0.011 0.000 0.230 558 R C 2.488 178.820 176.300 0.053 0.000 1.111 558 R CA 0.882 56.995 56.100 0.022 0.000 0.976 558 R CB 0.001 30.305 30.300 0.007 0.000 0.870 558 R HN 0.081 nan 8.270 nan 0.000 0.445 559 K N 0.327 120.757 120.400 0.050 0.000 2.057 559 K HA -0.087 4.227 4.320 -0.011 0.000 0.206 559 K C 1.968 178.613 176.600 0.076 0.000 1.050 559 K CA 1.349 57.686 56.287 0.083 0.000 0.935 559 K CB -0.053 32.479 32.500 0.053 0.000 0.715 559 K HN 0.158 nan 8.250 nan 0.000 0.439 560 A N 0.695 123.538 122.820 0.038 0.000 1.877 560 A HA -0.106 4.208 4.320 -0.011 0.000 0.216 560 A C 2.224 179.820 177.584 0.020 0.000 1.186 560 A CA 1.551 53.598 52.037 0.017 0.000 0.620 560 A CB -0.698 18.307 19.000 0.008 0.000 0.822 560 A HN 0.169 nan 8.150 nan 0.000 0.443 561 V N -0.085 119.851 119.914 0.037 0.000 2.392 561 V HA -0.287 3.827 4.120 -0.011 0.000 0.249 561 V C 2.524 178.660 176.094 0.071 0.000 1.059 561 V CA 2.554 64.878 62.300 0.041 0.000 1.051 561 V CB -0.981 30.866 31.823 0.040 0.000 0.658 561 V HN 0.884 nan 8.190 nan 0.000 0.455 562 H N 0.206 119.273 119.070 -0.005 0.000 2.395 562 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 562 H C 2.162 177.487 175.328 -0.005 0.000 1.070 562 H CA 2.174 58.219 56.048 -0.005 0.000 1.356 562 H CB -0.094 29.664 29.762 -0.006 0.000 1.401 562 H HN 0.449 nan 8.280 nan 0.000 0.524 563 Q N 0.655 120.349 119.800 -0.177 0.000 2.030 563 Q HA -0.092 4.242 4.340 -0.011 0.000 0.204 563 Q C 2.322 178.233 176.000 -0.148 0.000 0.986 563 Q CA 2.346 58.019 55.803 -0.217 0.000 0.843 563 Q CB -0.592 28.089 28.738 -0.095 0.000 0.904 563 Q HN 0.653 nan 8.270 nan 0.000 0.420 564 I N 1.142 121.668 120.570 -0.073 0.000 2.208 564 I HA -0.298 3.865 4.170 -0.011 0.000 0.245 564 I C 2.323 178.415 176.117 -0.043 0.000 1.097 564 I CA 1.665 62.939 61.300 -0.043 0.000 1.363 564 I CB -0.628 37.361 38.000 -0.017 0.000 1.051 564 I HN 0.470 nan 8.210 nan 0.000 0.413 565 D N 0.650 121.029 120.400 -0.035 0.000 2.116 565 D HA -0.237 4.396 4.640 -0.011 0.000 0.193 565 D C 2.018 178.296 176.300 -0.037 0.000 0.998 565 D CA 1.609 55.603 54.000 -0.010 0.000 0.836 565 D CB -0.007 40.822 40.800 0.049 0.000 0.951 565 D HN 0.300 nan 8.370 nan 0.000 0.449 566 Q N 0.102 119.836 119.800 -0.110 0.000 2.224 566 Q HA -0.030 4.303 4.340 -0.011 0.000 0.203 566 Q C 2.566 178.524 176.000 -0.071 0.000 0.970 566 Q CA 0.379 56.117 55.803 -0.109 0.000 0.865 566 Q CB -0.312 28.296 28.738 -0.217 0.000 0.922 566 Q HN 0.465 nan 8.270 nan 0.000 0.445 567 L N 0.228 121.411 121.223 -0.067 0.000 2.109 567 L HA -0.159 4.174 4.340 -0.011 0.000 0.207 567 L C 2.440 179.301 176.870 -0.015 0.000 1.086 567 L CA 0.914 55.731 54.840 -0.038 0.000 0.760 567 L CB -0.231 41.806 42.059 -0.037 0.000 0.910 567 L HN 0.237 nan 8.230 nan 0.000 0.437 568 Q N -0.467 119.324 119.800 -0.013 0.000 2.083 568 Q HA -0.195 4.138 4.340 -0.011 0.000 0.198 568 Q C 2.264 178.271 176.000 0.012 0.000 0.969 568 Q CA 1.036 56.840 55.803 0.001 0.000 0.838 568 Q CB -0.164 28.575 28.738 0.002 0.000 0.900 568 Q HN 0.331 nan 8.270 nan 0.000 0.436 569 R N 1.062 121.566 120.500 0.007 0.000 2.159 569 R HA -0.190 4.144 4.340 -0.011 0.000 0.237 569 R C 1.926 178.244 176.300 0.031 0.000 1.131 569 R CA 1.410 57.520 56.100 0.016 0.000 0.982 569 R CB 0.073 30.374 30.300 0.002 0.000 0.868 569 R HN 0.332 nan 8.270 nan 0.000 0.453 570 E N -0.195 120.017 120.200 0.021 0.000 2.122 570 E HA -0.183 4.161 4.350 -0.011 0.000 0.190 570 E C 1.890 178.543 176.600 0.087 0.000 0.977 570 E CA 0.482 56.910 56.400 0.047 0.000 0.820 570 E CB 0.079 29.786 29.700 0.011 0.000 0.770 570 E HN 0.356 nan 8.360 nan 0.000 0.462 571 Q N 0.484 120.313 119.800 0.048 0.000 2.079 571 Q HA -0.126 4.207 4.340 -0.011 0.000 0.200 571 Q C 2.153 178.179 176.000 0.044 0.000 0.974 571 Q CA 1.201 57.027 55.803 0.038 0.000 0.840 571 Q CB 0.112 28.861 28.738 0.019 0.000 0.898 571 Q HN 0.178 nan 8.270 nan 0.000 0.430 572 R N -0.982 119.548 120.500 0.051 0.000 2.189 572 R HA -0.152 4.182 4.340 -0.011 0.000 0.223 572 R C 2.046 178.386 176.300 0.067 0.000 1.092 572 R CA 1.261 57.388 56.100 0.046 0.000 0.989 572 R CB -0.268 30.058 30.300 0.043 0.000 0.876 572 R HN 0.408 nan 8.270 nan 0.000 0.457 573 H N 1.091 120.159 119.070 -0.002 0.000 2.284 573 H HA 0.017 4.568 4.556 -0.009 0.000 0.304 573 H C 1.971 177.298 175.328 -0.002 0.000 1.069 573 H CA 1.461 57.508 56.048 -0.002 0.000 1.327 573 H CB -0.227 29.534 29.762 -0.002 0.000 1.387 573 H HN -0.022 nan 8.280 nan 0.000 0.498 574 L N 0.399 121.607 121.223 -0.026 0.000 2.013 574 L HA -0.254 4.079 4.340 -0.011 0.000 0.212 574 L C 2.572 179.383 176.870 -0.099 0.000 1.073 574 L CA 1.918 56.708 54.840 -0.083 0.000 0.753 574 L CB -0.442 41.618 42.059 0.001 0.000 0.890 574 L HN 0.332 nan 8.230 nan 0.000 0.432 575 K N -0.238 120.130 120.400 -0.053 0.000 2.032 575 K HA -0.236 4.077 4.320 -0.011 0.000 0.209 575 K C 2.531 179.092 176.600 -0.065 0.000 1.048 575 K CA 1.925 58.185 56.287 -0.044 0.000 0.927 575 K CB -0.364 32.124 32.500 -0.020 0.000 0.712 575 K HN 0.324 nan 8.250 nan 0.000 0.441 576 R N 0.967 121.417 120.500 -0.083 0.000 2.127 576 R HA -0.169 4.165 4.340 -0.011 0.000 0.238 576 R C 2.244 178.473 176.300 -0.119 0.000 1.134 576 R CA 2.219 58.267 56.100 -0.086 0.000 0.975 576 R CB -1.964 28.288 30.300 -0.080 0.000 0.865 576 R HN 0.559 nan 8.270 nan 0.000 0.447 577 Q N 0.107 119.797 119.800 -0.183 0.000 2.378 577 Q HA 0.479 4.813 4.340 -0.011 0.000 0.205 577 Q C 1.367 177.312 176.000 -0.092 0.000 0.954 577 Q CA 1.018 56.722 55.803 -0.164 0.000 0.901 577 Q CB -0.197 28.401 28.738 -0.233 0.000 0.981 577 Q HN 0.725 nan 8.270 nan 0.000 0.483 578 L N 0.000 121.179 121.223 -0.074 0.000 0.000 578 L HA 0.000 4.333 4.340 -0.011 0.000 0.000 578 L CA 0.000 54.812 54.840 -0.046 0.000 0.000 578 L CB 0.000 42.036 42.059 -0.038 0.000 0.000 578 L HN 0.000 nan 8.230 nan 0.000 0.000