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 2w5j_1_M DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.505 175.510 -0.008 0.000 0.000 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.100 nan 4.420 nan 0.000 0.220 3 P C 2.028 179.323 177.300 -0.009 0.000 1.148 3 P CA 2.434 65.529 63.100 -0.008 0.000 0.803 3 P CB -0.695 31.002 31.700 -0.005 0.000 0.782 4 L N -0.723 120.495 121.223 -0.008 0.000 1.994 4 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 4 L C 2.689 179.553 176.870 -0.010 0.000 1.071 4 L CA 2.366 57.201 54.840 -0.008 0.000 0.745 4 L CB -2.236 39.820 42.059 -0.006 0.000 0.892 4 L HN -0.092 nan 8.230 nan 0.000 0.431 5 I N -0.041 120.522 120.570 -0.010 0.000 2.368 5 I HA 0.157 4.326 4.170 -0.001 0.000 0.238 5 I C 2.977 179.085 176.117 -0.014 0.000 1.076 5 I CA 1.317 62.611 61.300 -0.011 0.000 1.397 5 I CB -1.025 36.969 38.000 -0.009 0.000 1.141 5 I HN 0.235 nan 8.210 nan 0.000 0.430 6 A N 0.733 123.545 122.820 -0.014 0.000 2.032 6 A HA -0.143 4.176 4.320 -0.001 0.000 0.221 6 A C 2.388 179.958 177.584 -0.024 0.000 1.165 6 A CA 2.049 54.075 52.037 -0.017 0.000 0.645 6 A CB -1.088 17.904 19.000 -0.014 0.000 0.807 6 A HN 0.435 nan 8.150 nan 0.000 0.453 7 A N -0.038 122.768 122.820 -0.024 0.000 1.822 7 A HA 0.211 4.531 4.320 -0.001 0.000 0.214 7 A C 2.562 180.125 177.584 -0.035 0.000 1.245 7 A CA 2.159 54.177 52.037 -0.032 0.000 0.608 7 A CB -1.515 17.470 19.000 -0.025 0.000 0.896 7 A HN 1.275 nan 8.150 nan 0.000 0.457 8 A N -0.604 122.200 122.820 -0.027 0.000 1.954 8 A HA -0.273 4.046 4.320 -0.001 0.000 0.222 8 A C 2.495 180.062 177.584 -0.028 0.000 1.199 8 A CA 3.018 55.040 52.037 -0.026 0.000 0.657 8 A CB -1.352 17.637 19.000 -0.018 0.000 0.823 8 A HN 0.851 nan 8.150 nan 0.000 0.463 9 S N -0.432 115.254 115.700 -0.025 0.000 2.365 9 S HA -0.221 4.248 4.470 -0.001 0.000 0.221 9 S C 2.096 176.677 174.600 -0.031 0.000 1.037 9 S CA 3.158 61.343 58.200 -0.024 0.000 1.060 9 S CB -1.176 62.013 63.200 -0.020 0.000 0.974 9 S HN 1.286 nan 8.310 nan 0.000 0.427 10 V N 0.831 120.721 119.914 -0.039 0.000 2.370 10 V HA -0.145 3.974 4.120 -0.001 0.000 0.252 10 V C 2.291 178.348 176.094 -0.063 0.000 1.068 10 V CA 1.853 64.122 62.300 -0.052 0.000 1.061 10 V CB -1.084 30.698 31.823 -0.068 0.000 0.656 10 V HN 0.513 nan 8.190 nan 0.000 0.455 11 I N 1.266 121.798 120.570 -0.063 0.000 2.072 11 I HA -0.161 4.009 4.170 -0.001 0.000 0.235 11 I C 3.008 179.099 176.117 -0.043 0.000 1.058 11 I CA 2.104 63.366 61.300 -0.064 0.000 1.320 11 I CB -1.681 36.285 38.000 -0.056 0.000 1.047 11 I HN 0.423 nan 8.210 nan 0.000 0.397 12 A N 1.107 123.909 122.820 -0.031 0.000 1.863 12 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 12 A C 2.528 180.101 177.584 -0.019 0.000 1.233 12 A CA 3.222 55.246 52.037 -0.021 0.000 0.655 12 A CB -1.368 17.622 19.000 -0.016 0.000 0.839 12 A HN 0.514 nan 8.150 nan 0.000 0.454 13 A N -0.948 121.860 122.820 -0.020 0.000 1.997 13 A HA 0.019 4.338 4.320 -0.001 0.000 0.221 13 A C 2.452 180.027 177.584 -0.017 0.000 1.172 13 A CA 2.377 54.404 52.037 -0.016 0.000 0.645 13 A CB -1.599 17.391 19.000 -0.016 0.000 0.813 13 A HN 1.003 nan 8.150 nan 0.000 0.454 14 G N -0.335 108.448 108.800 -0.028 0.000 2.587 14 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.217 14 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.217 14 G C 1.656 176.547 174.900 -0.015 0.000 1.240 14 G CA 2.487 47.568 45.100 -0.031 0.000 0.794 14 G HN 1.239 nan 8.290 nan 0.000 0.580 15 L N 0.283 121.496 121.223 -0.016 0.000 2.362 15 L HA 0.613 4.953 4.340 -0.001 0.000 0.219 15 L C 2.802 179.671 176.870 -0.001 0.000 1.134 15 L CA 2.132 56.968 54.840 -0.006 0.000 0.807 15 L CB -1.553 40.502 42.059 -0.008 0.000 0.927 15 L HN 0.595 nan 8.230 nan 0.000 0.447 16 A N -0.884 121.935 122.820 -0.002 0.000 2.223 16 A HA 0.408 4.727 4.320 -0.001 0.000 0.222 16 A C 1.043 178.631 177.584 0.007 0.000 1.317 16 A CA 0.889 52.927 52.037 0.002 0.000 0.985 16 A CB -0.668 18.332 19.000 -0.000 0.000 0.858 16 A HN 0.745 nan 8.150 nan 0.000 0.496 17 V N -0.466 119.454 119.914 0.010 0.000 2.727 17 V HA 0.286 4.406 4.120 -0.001 0.000 0.336 17 V C 1.207 177.312 176.094 0.017 0.000 1.228 17 V CA 0.460 62.771 62.300 0.018 0.000 1.270 17 V CB 0.548 32.386 31.823 0.025 0.000 1.486 17 V HN 0.496 nan 8.190 nan 0.000 0.638 18 G N -0.316 108.491 108.800 0.012 0.000 3.575 18 G HA2 0.237 4.197 3.960 -0.001 0.000 0.273 18 G HA3 0.237 4.197 3.960 -0.001 0.000 0.273 18 G C 0.866 175.770 174.900 0.006 0.000 1.053 18 G CA 0.011 45.117 45.100 0.009 0.000 0.803 18 G HN 0.482 nan 8.290 nan 0.000 0.528 19 L N 0.049 121.277 121.223 0.007 0.000 2.375 19 L HA 0.155 4.494 4.340 -0.001 0.000 0.215 19 L C 2.943 179.814 176.870 0.003 0.000 1.108 19 L CA 0.770 55.613 54.840 0.005 0.000 0.830 19 L CB -0.207 41.857 42.059 0.008 0.000 0.959 19 L HN 0.228 nan 8.230 nan 0.000 0.457 20 A N 0.262 123.085 122.820 0.006 0.000 2.131 20 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 20 A C 2.569 180.145 177.584 -0.014 0.000 1.158 20 A CA 1.909 53.944 52.037 -0.003 0.000 0.665 20 A CB -0.420 18.584 19.000 0.007 0.000 0.795 20 A HN 0.429 nan 8.150 nan 0.000 0.460 21 S N -0.274 115.421 115.700 -0.007 0.000 2.357 21 S HA -0.063 4.407 4.470 -0.001 0.000 0.221 21 S C 2.092 176.684 174.600 -0.013 0.000 1.031 21 S CA 1.793 59.987 58.200 -0.010 0.000 0.982 21 S CB -0.979 62.219 63.200 -0.004 0.000 0.853 21 S HN 1.073 nan 8.310 nan 0.000 0.458 22 I N 2.066 122.630 120.570 -0.009 0.000 2.043 22 I HA 0.011 4.180 4.170 -0.001 0.000 0.231 22 I C 2.886 178.995 176.117 -0.013 0.000 1.024 22 I CA 2.616 63.910 61.300 -0.009 0.000 1.309 22 I CB -2.307 35.690 38.000 -0.005 0.000 1.030 22 I HN 0.544 nan 8.210 nan 0.000 0.389 23 G N 0.879 109.671 108.800 -0.014 0.000 2.672 23 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 23 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 23 G C 0.253 175.139 174.900 -0.024 0.000 1.238 23 G CA 1.615 46.705 45.100 -0.016 0.000 0.791 23 G HN 0.572 nan 8.290 nan 0.000 0.606 24 P HA -0.075 nan 4.420 nan 0.000 0.213 24 P C 2.215 179.493 177.300 -0.037 0.000 1.170 24 P CA 1.932 65.007 63.100 -0.043 0.000 0.902 24 P CB -0.686 30.981 31.700 -0.055 0.000 0.789 25 G N -0.165 108.617 108.800 -0.030 0.000 2.679 25 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G C 1.712 176.598 174.900 -0.024 0.000 1.164 25 G CA 1.560 46.646 45.100 -0.024 0.000 0.769 25 G HN 0.199 nan 8.290 nan 0.000 0.610 26 V N 1.461 121.362 119.914 -0.021 0.000 2.237 26 V HA -0.052 4.067 4.120 -0.001 0.000 0.245 26 V C 3.046 179.125 176.094 -0.025 0.000 1.046 26 V CA 2.284 64.572 62.300 -0.020 0.000 1.007 26 V CB -1.209 30.605 31.823 -0.016 0.000 0.638 26 V HN 0.547 nan 8.190 nan 0.000 0.445 27 G N -1.174 107.608 108.800 -0.029 0.000 2.942 27 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.199 27 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.199 27 G C 1.639 176.511 174.900 -0.046 0.000 1.440 27 G CA 2.411 47.489 45.100 -0.036 0.000 0.815 27 G HN 0.597 nan 8.290 nan 0.000 0.675 28 Q N -0.579 119.184 119.800 -0.061 0.000 2.167 28 Q HA -0.291 4.048 4.340 -0.001 0.000 0.218 28 Q C 3.029 178.997 176.000 -0.053 0.000 1.033 28 Q CA 3.633 59.393 55.803 -0.071 0.000 0.918 28 Q CB -1.871 26.822 28.738 -0.075 0.000 1.019 28 Q HN 1.240 nan 8.270 nan 0.000 0.417 29 G N -0.174 108.601 108.800 -0.041 0.000 2.485 29 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.221 29 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.221 29 G C 1.883 176.765 174.900 -0.029 0.000 1.115 29 G CA 2.806 47.887 45.100 -0.032 0.000 0.751 29 G HN 1.128 nan 8.290 nan 0.000 0.567 30 T N -1.165 113.371 114.554 -0.031 0.000 2.809 30 T HA 0.281 4.630 4.350 -0.001 0.000 0.260 30 T C 2.618 177.300 174.700 -0.031 0.000 1.039 30 T CA 1.666 63.750 62.100 -0.027 0.000 1.141 30 T CB -0.473 68.380 68.868 -0.025 0.000 0.869 30 T HN 0.357 nan 8.240 nan 0.000 0.437 31 A N 2.536 125.332 122.820 -0.041 0.000 1.859 31 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 31 A C 2.906 180.466 177.584 -0.041 0.000 1.198 31 A CA 2.816 54.825 52.037 -0.047 0.000 0.629 31 A CB -1.710 17.248 19.000 -0.069 0.000 0.830 31 A HN 0.917 nan 8.150 nan 0.000 0.446 32 A N -0.727 122.068 122.820 -0.042 0.000 1.859 32 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 32 A C 2.595 180.163 177.584 -0.027 0.000 1.209 32 A CA 2.708 54.725 52.037 -0.034 0.000 0.639 32 A CB -1.752 17.229 19.000 -0.032 0.000 0.835 32 A HN 1.070 nan 8.150 nan 0.000 0.450 33 G N -1.914 106.871 108.800 -0.024 0.000 2.513 33 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 33 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 33 G C 1.721 176.610 174.900 -0.018 0.000 1.160 33 G CA 2.517 47.606 45.100 -0.019 0.000 0.767 33 G HN 1.016 nan 8.290 nan 0.000 0.571 34 Q N -0.137 119.651 119.800 -0.020 0.000 2.291 34 Q HA 0.444 4.783 4.340 -0.001 0.000 0.205 34 Q C 2.692 178.682 176.000 -0.017 0.000 0.970 34 Q CA 1.988 57.781 55.803 -0.017 0.000 0.876 34 Q CB -0.537 28.190 28.738 -0.018 0.000 0.935 34 Q HN 0.766 nan 8.270 nan 0.000 0.455 35 A N -0.385 122.423 122.820 -0.020 0.000 1.878 35 A HA 0.132 4.452 4.320 -0.001 0.000 0.213 35 A C 2.475 180.049 177.584 -0.015 0.000 1.192 35 A CA 1.281 53.307 52.037 -0.019 0.000 0.619 35 A CB -0.580 18.406 19.000 -0.023 0.000 0.837 35 A HN 0.734 nan 8.150 nan 0.000 0.446 36 V N 0.473 120.378 119.914 -0.016 0.000 2.392 36 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 36 V C 2.801 178.888 176.094 -0.011 0.000 1.059 36 V CA 3.160 65.452 62.300 -0.013 0.000 1.051 36 V CB -0.686 31.129 31.823 -0.013 0.000 0.658 36 V HN 0.748 nan 8.190 nan 0.000 0.455 37 E N -0.440 119.753 120.200 -0.011 0.000 2.046 37 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 37 E C 2.233 178.828 176.600 -0.008 0.000 0.982 37 E CA 1.397 57.792 56.400 -0.009 0.000 0.800 37 E CB -1.646 28.048 29.700 -0.009 0.000 0.756 37 E HN 0.726 nan 8.360 nan 0.000 0.449 38 G N 0.926 109.721 108.800 -0.009 0.000 2.513 38 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 38 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 38 G C 1.664 176.560 174.900 -0.007 0.000 1.160 38 G CA 1.361 46.456 45.100 -0.008 0.000 0.767 38 G HN 0.419 nan 8.290 nan 0.000 0.571 39 I N 2.100 122.666 120.570 -0.008 0.000 2.286 39 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 39 I C 3.272 179.385 176.117 -0.006 0.000 1.115 39 I CA 0.750 62.046 61.300 -0.007 0.000 1.392 39 I CB -1.497 36.498 38.000 -0.008 0.000 1.065 39 I HN 0.268 nan 8.210 nan 0.000 0.418 40 A N 0.673 123.489 122.820 -0.006 0.000 1.917 40 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 40 A C 2.583 180.164 177.584 -0.005 0.000 1.182 40 A CA 2.171 54.205 52.037 -0.005 0.000 0.633 40 A CB -0.683 18.313 19.000 -0.006 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.448 41 R N -1.002 119.495 120.500 -0.005 0.000 2.070 41 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 41 R C 0.122 176.420 176.300 -0.003 0.000 1.147 41 R CA 1.527 57.625 56.100 -0.004 0.000 0.924 41 R CB -0.121 30.176 30.300 -0.004 0.000 0.827 41 R HN 0.487 nan 8.270 nan 0.000 0.431 42 Q N -0.337 119.461 119.800 -0.004 0.000 2.560 42 Q HA 0.220 4.560 4.340 -0.001 0.000 0.238 42 Q C -2.141 173.857 176.000 -0.003 0.000 1.079 42 Q CA -1.596 54.205 55.803 -0.003 0.000 0.866 42 Q CB 1.977 30.713 28.738 -0.003 0.000 1.153 42 Q HN 0.206 nan 8.270 nan 0.000 0.530 43 P HA -0.115 nan 4.420 nan 0.000 0.226 43 P C 0.824 178.122 177.300 -0.003 0.000 1.153 43 P CA 1.079 64.177 63.100 -0.003 0.000 0.777 43 P CB 0.424 32.122 31.700 -0.003 0.000 0.794 44 E N -0.292 119.907 120.200 -0.002 0.000 2.481 44 E HA 0.179 4.528 4.350 -0.001 0.000 0.195 44 E C 1.853 178.452 176.600 -0.002 0.000 1.047 44 E CA 0.896 57.295 56.400 -0.002 0.000 0.867 44 E CB -1.121 28.578 29.700 -0.001 0.000 0.858 44 E HN 0.288 nan 8.360 nan 0.000 0.513 45 A N 0.262 123.080 122.820 -0.002 0.000 2.195 45 A HA 0.207 4.526 4.320 -0.001 0.000 0.210 45 A C 1.257 178.839 177.584 -0.003 0.000 1.165 45 A CA 0.399 52.435 52.037 -0.002 0.000 0.806 45 A CB -0.028 18.971 19.000 -0.003 0.000 0.847 45 A HN 0.500 nan 8.150 nan 0.000 0.482 46 E N -0.634 119.563 120.200 -0.004 0.000 2.492 46 E HA 0.197 4.546 4.350 -0.001 0.000 0.266 46 E C 1.393 177.991 176.600 -0.004 0.000 1.047 46 E CA 0.935 57.332 56.400 -0.005 0.000 0.968 46 E CB 0.094 29.792 29.700 -0.004 0.000 0.960 46 E HN 0.640 nan 8.360 nan 0.000 0.452 47 G N 2.929 111.727 108.800 -0.005 0.000 3.909 47 G HA2 -0.513 3.447 3.960 -0.001 0.000 0.218 47 G HA3 -0.513 3.447 3.960 -0.001 0.000 0.218 47 G C 1.336 176.234 174.900 -0.003 0.000 1.404 47 G CA 1.472 46.570 45.100 -0.004 0.000 0.905 47 G HN 0.817 nan 8.290 nan 0.000 0.589 48 K N 0.096 120.495 120.400 -0.002 0.000 2.228 48 K HA 0.270 4.589 4.320 -0.001 0.000 0.205 48 K C 3.482 180.080 176.600 -0.004 0.000 1.045 48 K CA 3.690 59.977 56.287 -0.001 0.000 0.931 48 K CB -1.262 31.238 32.500 -0.001 0.000 0.727 48 K HN 2.057 nan 8.250 nan 0.000 0.458 49 I N 0.913 121.480 120.570 -0.006 0.000 2.201 49 I HA 0.002 4.172 4.170 -0.001 0.000 0.233 49 I C 2.580 178.689 176.117 -0.013 0.000 1.067 49 I CA 1.724 63.018 61.300 -0.010 0.000 1.354 49 I CB -1.169 36.825 38.000 -0.011 0.000 1.108 49 I HN 0.478 nan 8.210 nan 0.000 0.411 50 R N 0.704 121.197 120.500 -0.013 0.000 2.159 50 R HA -0.224 4.115 4.340 -0.001 0.000 0.252 50 R C 2.485 178.775 176.300 -0.015 0.000 1.144 50 R CA 1.779 57.869 56.100 -0.016 0.000 0.961 50 R CB -1.179 29.113 30.300 -0.012 0.000 0.877 50 R HN 0.751 nan 8.270 nan 0.000 0.444 51 G N -0.283 108.512 108.800 -0.008 0.000 2.550 51 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.222 51 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.222 51 G C 1.232 176.129 174.900 -0.005 0.000 1.113 51 G CA 1.745 46.843 45.100 -0.003 0.000 0.748 51 G HN 0.375 nan 8.290 nan 0.000 0.585 52 T N 0.463 115.009 114.554 -0.013 0.000 2.901 52 T HA 0.088 4.437 4.350 -0.001 0.000 0.252 52 T C 2.263 176.930 174.700 -0.054 0.000 1.035 52 T CA 0.615 62.701 62.100 -0.023 0.000 1.142 52 T CB -0.263 68.594 68.868 -0.018 0.000 0.869 52 T HN 0.213 nan 8.240 nan 0.000 0.442 53 L N 1.340 122.533 121.223 -0.050 0.000 1.976 53 L HA -0.196 4.143 4.340 -0.001 0.000 0.223 53 L C 2.292 179.111 176.870 -0.085 0.000 1.081 53 L CA 1.832 56.632 54.840 -0.066 0.000 0.784 53 L CB -0.611 41.420 42.059 -0.047 0.000 0.896 53 L HN 0.204 nan 8.230 nan 0.000 0.438 54 L N -0.812 120.376 121.223 -0.059 0.000 2.013 54 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 54 L C 2.655 179.480 176.870 -0.074 0.000 1.073 54 L CA 1.569 56.376 54.840 -0.054 0.000 0.753 54 L CB -0.887 41.157 42.059 -0.024 0.000 0.890 54 L HN 0.483 nan 8.230 nan 0.000 0.432 55 L N -0.485 120.704 121.223 -0.055 0.000 1.997 55 L HA -0.270 4.069 4.340 -0.001 0.000 0.216 55 L C 2.532 179.250 176.870 -0.253 0.000 1.074 55 L CA 2.308 57.124 54.840 -0.040 0.000 0.763 55 L CB -0.672 41.395 42.059 0.013 0.000 0.890 55 L HN 0.167 nan 8.230 nan 0.000 0.434 56 S N -0.335 115.167 115.700 -0.331 0.000 2.336 56 S HA -0.147 4.323 4.470 -0.001 0.000 0.214 56 S C 1.840 176.120 174.600 -0.533 0.000 1.032 56 S CA 1.318 59.168 58.200 -0.583 0.000 1.001 56 S CB -0.794 62.218 63.200 -0.313 0.000 0.953 56 S HN 0.377 nan 8.310 nan 0.000 0.430 57 L N 1.927 122.984 121.223 -0.277 0.000 2.198 57 L HA -0.290 4.050 4.340 -0.001 0.000 0.218 57 L C 2.402 179.174 176.870 -0.165 0.000 1.084 57 L CA 1.670 56.400 54.840 -0.183 0.000 0.779 57 L CB -1.241 40.752 42.059 -0.110 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.297 123.012 122.820 -0.176 0.000 1.836 58 A HA -0.234 4.086 4.320 -0.001 0.000 0.215 58 A C 1.672 179.237 177.584 -0.032 0.000 1.214 58 A CA 2.053 54.057 52.037 -0.054 0.000 0.636 58 A CB -1.220 17.820 19.000 0.065 0.000 0.847 58 A HN 0.489 nan 8.150 nan 0.000 0.451 59 F N -1.645 118.291 119.950 -0.024 0.000 2.696 59 F HA 0.536 5.063 4.527 -0.000 0.000 0.296 59 F C 1.947 177.698 175.800 -0.080 0.000 1.181 59 F CA 0.445 58.417 58.000 -0.047 0.000 1.411 59 F CB -0.965 38.025 39.000 -0.017 0.000 1.014 59 F HN 0.249 nan 8.300 nan 0.000 0.512 60 M N -0.202 119.315 119.600 -0.139 0.000 2.171 60 M HA 0.033 4.513 4.480 -0.001 0.000 0.260 60 M C 2.171 178.417 176.300 -0.090 0.000 1.087 60 M CA 1.672 56.908 55.300 -0.106 0.000 1.154 60 M CB -1.058 31.468 32.600 -0.123 0.000 1.331 60 M HN 0.205 nan 8.290 nan 0.000 0.431 61 E N 0.848 121.005 120.200 -0.073 0.000 2.331 61 E HA -0.086 4.263 4.350 -0.001 0.000 0.199 61 E C 2.255 178.818 176.600 -0.062 0.000 1.008 61 E CA 1.337 57.705 56.400 -0.054 0.000 0.843 61 E CB -0.394 29.290 29.700 -0.028 0.000 0.761 61 E HN 0.766 nan 8.360 nan 0.000 0.507 62 A N 1.240 124.021 122.820 -0.066 0.000 1.841 62 A HA -0.176 4.144 4.320 -0.001 0.000 0.214 62 A C 2.000 179.244 177.584 -0.566 0.000 1.195 62 A CA 1.462 53.432 52.037 -0.113 0.000 0.611 62 A CB -0.562 18.451 19.000 0.022 0.000 0.835 62 A HN 0.264 nan 8.150 nan 0.000 0.443 63 L N -0.153 120.599 121.223 -0.785 0.000 2.650 63 L HA 0.135 4.475 4.340 -0.001 0.000 0.235 63 L C 1.603 178.225 176.870 -0.413 0.000 1.149 63 L CA 1.709 55.883 54.840 -1.112 0.000 0.887 63 L CB -1.902 39.757 42.059 -0.666 0.000 1.021 63 L HN 0.413 nan 8.230 nan 0.000 0.441 64 T N -2.488 111.926 114.554 -0.234 0.000 3.033 64 T HA 0.097 4.446 4.350 -0.001 0.000 0.248 64 T C 1.792 176.487 174.700 -0.009 0.000 1.040 64 T CA 0.762 62.813 62.100 -0.083 0.000 1.133 64 T CB -0.563 68.273 68.868 -0.053 0.000 0.895 64 T HN 0.493 nan 8.240 nan 0.000 0.465 65 I N -1.750 118.825 120.570 0.009 0.000 2.394 65 I HA -0.025 4.144 4.170 -0.001 0.000 0.251 65 I C 2.281 178.526 176.117 0.214 0.000 1.136 65 I CA 0.947 62.309 61.300 0.103 0.000 1.425 65 I CB -0.902 37.167 38.000 0.115 0.000 1.079 65 I HN -0.047 nan 8.210 nan 0.000 0.425 66 Y N 2.628 122.944 120.300 0.028 0.000 2.132 66 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 66 Y C 2.779 178.691 175.900 0.020 0.000 1.193 66 Y CA 1.191 59.305 58.100 0.023 0.000 1.157 66 Y CB -1.634 36.839 38.460 0.022 0.000 0.966 66 Y HN 0.312 nan 8.280 nan 0.000 0.511 67 G N -0.737 108.182 108.800 0.199 0.000 2.404 67 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.214 67 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.214 67 G C 1.712 176.664 174.900 0.087 0.000 1.189 67 G CA 0.711 45.877 45.100 0.111 0.000 0.789 67 G HN 0.355 nan 8.290 nan 0.000 0.533 68 L N 0.933 122.206 121.223 0.083 0.000 2.137 68 L HA -0.095 4.245 4.340 -0.001 0.000 0.213 68 L C 2.813 179.730 176.870 0.079 0.000 1.085 68 L CA 1.397 56.280 54.840 0.072 0.000 0.760 68 L CB -0.582 41.517 42.059 0.066 0.000 0.893 68 L HN 0.089 nan 8.230 nan 0.000 0.434 69 V N -1.265 118.703 119.914 0.090 0.000 2.237 69 V HA -0.275 3.845 4.120 -0.001 0.000 0.245 69 V C 2.371 178.501 176.094 0.060 0.000 1.046 69 V CA 1.840 64.185 62.300 0.074 0.000 1.007 69 V CB -0.230 31.635 31.823 0.069 0.000 0.638 69 V HN 0.333 nan 8.190 nan 0.000 0.445 70 V N 0.111 120.059 119.914 0.056 0.000 2.970 70 V HA -0.110 4.010 4.120 -0.001 0.000 0.260 70 V C 2.478 178.591 176.094 0.032 0.000 1.100 70 V CA 1.302 63.624 62.300 0.037 0.000 1.122 70 V CB -0.937 30.907 31.823 0.035 0.000 0.721 70 V HN 0.539 nan 8.190 nan 0.000 0.483 71 A N 0.464 123.309 122.820 0.041 0.000 1.873 71 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 71 A C 2.139 179.738 177.584 0.025 0.000 1.186 71 A CA 1.698 53.752 52.037 0.029 0.000 0.616 71 A CB -0.376 18.648 19.000 0.040 0.000 0.823 71 A HN 0.510 nan 8.150 nan 0.000 0.442 72 L N -1.191 120.072 121.223 0.066 0.000 2.270 72 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 72 L C 2.878 179.808 176.870 0.100 0.000 1.104 72 L CA 0.675 55.588 54.840 0.122 0.000 0.804 72 L CB -0.422 41.752 42.059 0.192 0.000 0.937 72 L HN 0.380 nan 8.230 nan 0.000 0.450 73 A N 0.531 123.390 122.820 0.066 0.000 2.015 73 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 73 A C 2.398 179.993 177.584 0.019 0.000 1.163 73 A CA 1.815 53.882 52.037 0.049 0.000 0.646 73 A CB -0.872 18.149 19.000 0.034 0.000 0.806 73 A HN 0.294 nan 8.150 nan 0.000 0.448 74 L N -1.692 119.528 121.223 -0.006 0.000 2.270 74 L HA 0.347 4.686 4.340 -0.001 0.000 0.210 74 L C 2.449 179.267 176.870 -0.087 0.000 1.104 74 L CA 1.854 56.673 54.840 -0.034 0.000 0.804 74 L CB -1.333 40.706 42.059 -0.033 0.000 0.937 74 L HN 0.470 nan 8.230 nan 0.000 0.450 75 L N -1.632 119.506 121.223 -0.141 0.000 2.062 75 L HA 0.190 4.530 4.340 -0.001 0.000 0.202 75 L C 2.011 178.601 176.870 -0.468 0.000 1.079 75 L CA 2.146 56.758 54.840 -0.379 0.000 0.755 75 L CB -0.426 41.314 42.059 -0.532 0.000 0.913 75 L HN 0.330 nan 8.230 nan 0.000 0.445 76 F N -1.061 118.892 119.950 0.006 0.000 2.678 76 F HA 0.428 4.954 4.527 -0.001 0.000 0.305 76 F C 1.608 177.410 175.800 0.003 0.000 1.090 76 F CA 0.361 58.363 58.000 0.004 0.000 1.272 76 F CB -0.271 38.732 39.000 0.005 0.000 1.060 76 F HN 0.134 nan 8.300 nan 0.000 0.576 77 A N -0.422 122.472 122.820 0.124 0.000 2.508 77 A HA 0.292 4.611 4.320 -0.001 0.000 0.257 77 A C 0.906 178.510 177.584 0.034 0.000 1.226 77 A CA 0.237 52.320 52.037 0.076 0.000 0.947 77 A CB -1.517 17.523 19.000 0.066 0.000 1.079 77 A HN 0.211 nan 8.150 nan 0.000 0.531 78 N N 2.137 120.843 118.700 0.010 0.000 2.293 78 N HA 0.386 5.126 4.740 -0.001 0.000 0.253 78 N C -1.623 173.887 175.510 -0.000 0.000 1.248 78 N CA 0.398 53.441 53.050 -0.010 0.000 0.845 78 N CB -0.531 37.935 38.487 -0.036 0.000 1.073 78 N HN 0.452 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726