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_I 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 0.000 175.506 175.510 -0.007 0.000 0.000 2 N CA 0.000 53.047 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 0.111 nan 4.420 nan 0.000 0.222 3 P C 2.015 179.310 177.300 -0.009 0.000 1.147 3 P CA 2.385 65.481 63.100 -0.008 0.000 0.790 3 P CB -0.683 31.014 31.700 -0.005 0.000 0.780 4 L N -0.727 120.491 121.223 -0.007 0.000 1.994 4 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 4 L C 2.682 179.546 176.870 -0.010 0.000 1.071 4 L CA 2.345 57.181 54.840 -0.008 0.000 0.745 4 L CB -2.220 39.836 42.059 -0.006 0.000 0.892 4 L HN -0.092 nan 8.230 nan 0.000 0.431 5 I N -0.078 120.486 120.570 -0.010 0.000 2.368 5 I HA 0.167 4.337 4.170 -0.001 0.000 0.238 5 I C 2.973 179.081 176.117 -0.014 0.000 1.076 5 I CA 1.308 62.601 61.300 -0.011 0.000 1.397 5 I CB -1.024 36.971 38.000 -0.009 0.000 1.141 5 I HN 0.229 nan 8.210 nan 0.000 0.430 6 A N 0.737 123.549 122.820 -0.014 0.000 2.032 6 A HA -0.146 4.174 4.320 -0.001 0.000 0.221 6 A C 2.376 179.946 177.584 -0.023 0.000 1.165 6 A CA 2.060 54.087 52.037 -0.017 0.000 0.645 6 A CB -1.087 17.905 19.000 -0.014 0.000 0.807 6 A HN 0.438 nan 8.150 nan 0.000 0.453 7 A N -0.066 122.740 122.820 -0.023 0.000 1.822 7 A HA 0.224 4.543 4.320 -0.001 0.000 0.214 7 A C 2.558 180.122 177.584 -0.034 0.000 1.245 7 A CA 2.112 54.130 52.037 -0.031 0.000 0.608 7 A CB -1.521 17.464 19.000 -0.024 0.000 0.896 7 A HN 1.278 nan 8.150 nan 0.000 0.457 8 A N -0.573 122.231 122.820 -0.027 0.000 1.954 8 A HA -0.280 4.039 4.320 -0.001 0.000 0.222 8 A C 2.494 180.061 177.584 -0.027 0.000 1.199 8 A CA 3.063 55.084 52.037 -0.026 0.000 0.657 8 A CB -1.379 17.610 19.000 -0.018 0.000 0.823 8 A HN 0.877 nan 8.150 nan 0.000 0.463 9 S N -0.422 115.263 115.700 -0.025 0.000 2.378 9 S HA -0.227 4.242 4.470 -0.001 0.000 0.221 9 S C 2.088 176.670 174.600 -0.031 0.000 1.037 9 S CA 3.231 61.416 58.200 -0.023 0.000 1.069 9 S CB -1.194 61.994 63.200 -0.020 0.000 1.006 9 S HN 1.304 nan 8.310 nan 0.000 0.423 10 V N 0.747 120.638 119.914 -0.039 0.000 2.439 10 V HA -0.141 3.979 4.120 -0.001 0.000 0.253 10 V C 2.293 178.349 176.094 -0.063 0.000 1.074 10 V CA 1.840 64.109 62.300 -0.052 0.000 1.076 10 V CB -1.070 30.713 31.823 -0.067 0.000 0.664 10 V HN 0.520 nan 8.190 nan 0.000 0.461 11 I N 1.198 121.730 120.570 -0.063 0.000 2.094 11 I HA -0.140 4.029 4.170 -0.001 0.000 0.234 11 I C 2.990 179.081 176.117 -0.042 0.000 1.063 11 I CA 2.038 63.300 61.300 -0.063 0.000 1.328 11 I CB -1.639 36.327 38.000 -0.056 0.000 1.058 11 I HN 0.422 nan 8.210 nan 0.000 0.400 12 A N 1.153 123.954 122.820 -0.031 0.000 1.863 12 A HA -0.309 4.011 4.320 -0.001 0.000 0.218 12 A C 2.535 180.107 177.584 -0.020 0.000 1.233 12 A CA 3.171 55.195 52.037 -0.021 0.000 0.655 12 A CB -1.382 17.608 19.000 -0.016 0.000 0.839 12 A HN 0.500 nan 8.150 nan 0.000 0.454 13 A N -0.949 121.859 122.820 -0.020 0.000 1.958 13 A HA -0.007 4.313 4.320 -0.001 0.000 0.221 13 A C 2.453 180.027 177.584 -0.017 0.000 1.178 13 A CA 2.446 54.474 52.037 -0.016 0.000 0.642 13 A CB -1.625 17.365 19.000 -0.016 0.000 0.816 13 A HN 1.025 nan 8.150 nan 0.000 0.453 14 G N -0.379 108.404 108.800 -0.029 0.000 2.587 14 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.217 14 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.217 14 G C 1.666 176.556 174.900 -0.016 0.000 1.240 14 G CA 2.508 47.589 45.100 -0.032 0.000 0.794 14 G HN 1.253 nan 8.290 nan 0.000 0.580 15 L N 0.300 121.512 121.223 -0.017 0.000 2.265 15 L HA 0.600 4.939 4.340 -0.001 0.000 0.215 15 L C 2.806 179.675 176.870 -0.001 0.000 1.117 15 L CA 2.168 57.004 54.840 -0.007 0.000 0.782 15 L CB -1.573 40.481 42.059 -0.008 0.000 0.914 15 L HN 0.602 nan 8.230 nan 0.000 0.441 16 A N -0.881 121.938 122.820 -0.003 0.000 2.223 16 A HA 0.410 4.730 4.320 -0.001 0.000 0.222 16 A C 1.013 178.601 177.584 0.007 0.000 1.317 16 A CA 0.883 52.921 52.037 0.001 0.000 0.985 16 A CB -0.680 18.320 19.000 -0.000 0.000 0.858 16 A HN 0.761 nan 8.150 nan 0.000 0.496 17 V N -0.459 119.460 119.914 0.009 0.000 2.727 17 V HA 0.296 4.415 4.120 -0.001 0.000 0.336 17 V C 1.173 177.277 176.094 0.017 0.000 1.228 17 V CA 0.443 62.753 62.300 0.017 0.000 1.270 17 V CB 0.570 32.407 31.823 0.024 0.000 1.486 17 V HN 0.494 nan 8.190 nan 0.000 0.638 18 G N -0.278 108.529 108.800 0.011 0.000 3.651 18 G HA2 0.242 4.202 3.960 -0.001 0.000 0.279 18 G HA3 0.242 4.202 3.960 -0.001 0.000 0.279 18 G C 0.847 175.751 174.900 0.006 0.000 1.024 18 G CA 0.011 45.117 45.100 0.009 0.000 0.813 18 G HN 0.479 nan 8.290 nan 0.000 0.518 19 L N 0.045 121.272 121.223 0.007 0.000 2.375 19 L HA 0.155 4.494 4.340 -0.001 0.000 0.215 19 L C 2.930 179.802 176.870 0.002 0.000 1.108 19 L CA 0.764 55.608 54.840 0.005 0.000 0.830 19 L CB -0.185 41.879 42.059 0.008 0.000 0.959 19 L HN 0.236 nan 8.230 nan 0.000 0.457 20 A N 0.273 123.097 122.820 0.005 0.000 2.076 20 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 20 A C 2.574 180.150 177.584 -0.013 0.000 1.160 20 A CA 1.913 53.948 52.037 -0.003 0.000 0.653 20 A CB -0.413 18.591 19.000 0.007 0.000 0.801 20 A HN 0.423 nan 8.150 nan 0.000 0.455 21 S N -0.278 115.418 115.700 -0.007 0.000 2.357 21 S HA -0.064 4.406 4.470 -0.001 0.000 0.221 21 S C 2.075 176.667 174.600 -0.013 0.000 1.031 21 S CA 1.755 59.949 58.200 -0.010 0.000 0.982 21 S CB -0.976 62.221 63.200 -0.004 0.000 0.853 21 S HN 1.051 nan 8.310 nan 0.000 0.458 22 I N 2.067 122.632 120.570 -0.009 0.000 2.053 22 I HA 0.033 4.202 4.170 -0.001 0.000 0.227 22 I C 2.874 178.983 176.117 -0.013 0.000 1.017 22 I CA 2.554 63.849 61.300 -0.009 0.000 1.315 22 I CB -2.310 35.687 38.000 -0.005 0.000 1.036 22 I HN 0.535 nan 8.210 nan 0.000 0.386 23 G N 0.907 109.699 108.800 -0.014 0.000 2.672 23 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 23 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 23 G C 0.241 175.127 174.900 -0.024 0.000 1.238 23 G CA 1.665 46.755 45.100 -0.016 0.000 0.791 23 G HN 0.569 nan 8.290 nan 0.000 0.606 24 P HA -0.096 nan 4.420 nan 0.000 0.213 24 P C 2.203 179.482 177.300 -0.036 0.000 1.170 24 P CA 2.009 65.084 63.100 -0.042 0.000 0.902 24 P CB -0.709 30.959 31.700 -0.054 0.000 0.789 25 G N -0.250 108.532 108.800 -0.029 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 1.707 176.592 174.900 -0.023 0.000 1.164 25 G CA 1.561 46.647 45.100 -0.024 0.000 0.769 25 G HN 0.204 nan 8.290 nan 0.000 0.610 26 V N 1.435 121.336 119.914 -0.021 0.000 2.237 26 V HA -0.044 4.076 4.120 -0.001 0.000 0.245 26 V C 3.055 179.134 176.094 -0.025 0.000 1.046 26 V CA 2.267 64.555 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 0.542 nan 8.190 nan 0.000 0.445 27 G N -1.117 107.665 108.800 -0.029 0.000 2.942 27 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.199 27 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.199 27 G C 1.647 176.520 174.900 -0.045 0.000 1.440 27 G CA 2.421 47.499 45.100 -0.036 0.000 0.815 27 G HN 0.595 nan 8.290 nan 0.000 0.675 28 Q N -0.541 119.223 119.800 -0.060 0.000 2.167 28 Q HA -0.282 4.057 4.340 -0.001 0.000 0.218 28 Q C 3.025 178.993 176.000 -0.053 0.000 1.033 28 Q CA 3.592 59.353 55.803 -0.070 0.000 0.918 28 Q CB -1.862 26.831 28.738 -0.075 0.000 1.019 28 Q HN 1.219 nan 8.270 nan 0.000 0.417 29 G N -0.166 108.609 108.800 -0.041 0.000 2.485 29 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.221 29 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.221 29 G C 1.875 176.757 174.900 -0.029 0.000 1.115 29 G CA 2.773 47.854 45.100 -0.032 0.000 0.751 29 G HN 1.106 nan 8.290 nan 0.000 0.567 30 T N -1.187 113.349 114.554 -0.030 0.000 2.809 30 T HA 0.281 4.631 4.350 -0.001 0.000 0.260 30 T C 2.624 177.305 174.700 -0.031 0.000 1.039 30 T CA 1.665 63.749 62.100 -0.027 0.000 1.141 30 T CB -0.489 68.364 68.868 -0.025 0.000 0.869 30 T HN 0.354 nan 8.240 nan 0.000 0.437 31 A N 2.511 125.307 122.820 -0.041 0.000 1.859 31 A HA 0.133 4.453 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 2.826 54.835 52.037 -0.047 0.000 0.629 31 A CB -1.702 17.257 19.000 -0.068 0.000 0.830 31 A HN 0.920 nan 8.150 nan 0.000 0.446 32 A N -0.724 122.071 122.820 -0.042 0.000 1.859 32 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 32 A C 2.579 180.148 177.584 -0.026 0.000 1.209 32 A CA 2.629 54.646 52.037 -0.034 0.000 0.639 32 A CB -1.726 17.255 19.000 -0.032 0.000 0.835 32 A HN 1.033 nan 8.150 nan 0.000 0.450 33 G N -1.898 106.888 108.800 -0.024 0.000 2.476 33 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.218 33 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.218 33 G C 1.718 176.608 174.900 -0.018 0.000 1.164 33 G CA 2.407 47.495 45.100 -0.019 0.000 0.768 33 G HN 0.987 nan 8.290 nan 0.000 0.560 34 Q N -0.100 119.688 119.800 -0.020 0.000 2.291 34 Q HA 0.439 4.779 4.340 -0.001 0.000 0.205 34 Q C 2.695 178.685 176.000 -0.017 0.000 0.970 34 Q CA 1.982 57.775 55.803 -0.017 0.000 0.876 34 Q CB -0.543 28.184 28.738 -0.018 0.000 0.935 34 Q HN 0.750 nan 8.270 nan 0.000 0.455 35 A N -0.359 122.449 122.820 -0.020 0.000 1.878 35 A HA 0.122 4.442 4.320 -0.001 0.000 0.213 35 A C 2.479 180.054 177.584 -0.015 0.000 1.192 35 A CA 1.296 53.322 52.037 -0.019 0.000 0.619 35 A CB -0.621 18.365 19.000 -0.023 0.000 0.837 35 A HN 0.738 nan 8.150 nan 0.000 0.446 36 V N 0.476 120.380 119.914 -0.016 0.000 2.392 36 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 36 V C 2.814 178.902 176.094 -0.011 0.000 1.059 36 V CA 3.196 65.489 62.300 -0.013 0.000 1.051 36 V CB -0.724 31.091 31.823 -0.013 0.000 0.658 36 V HN 0.753 nan 8.190 nan 0.000 0.455 37 E N -0.456 119.738 120.200 -0.011 0.000 2.046 37 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 37 E C 2.241 178.837 176.600 -0.008 0.000 0.982 37 E CA 1.428 57.823 56.400 -0.009 0.000 0.800 37 E CB -1.670 28.024 29.700 -0.009 0.000 0.756 37 E HN 0.727 nan 8.360 nan 0.000 0.449 38 G N 0.935 109.730 108.800 -0.009 0.000 2.513 38 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 38 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 38 G C 1.667 176.563 174.900 -0.007 0.000 1.160 38 G CA 1.392 46.488 45.100 -0.008 0.000 0.767 38 G HN 0.420 nan 8.290 nan 0.000 0.571 39 I N 2.110 122.675 120.570 -0.008 0.000 2.226 39 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 39 I C 3.275 179.389 176.117 -0.006 0.000 1.100 39 I CA 0.761 62.057 61.300 -0.007 0.000 1.374 39 I CB -1.509 36.487 38.000 -0.008 0.000 1.057 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 A N 0.659 123.476 122.820 -0.006 0.000 1.917 40 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 40 A C 2.582 180.164 177.584 -0.005 0.000 1.182 40 A CA 2.166 54.199 52.037 -0.005 0.000 0.633 40 A CB -0.681 18.316 19.000 -0.006 0.000 0.819 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 R N -0.993 119.504 120.500 -0.005 0.000 2.070 41 R HA -0.073 4.267 4.340 -0.001 0.000 0.227 41 R C 0.113 176.411 176.300 -0.003 0.000 1.147 41 R CA 1.514 57.612 56.100 -0.004 0.000 0.924 41 R CB -0.124 30.173 30.300 -0.004 0.000 0.827 41 R HN 0.486 nan 8.270 nan 0.000 0.431 42 Q N -0.310 119.488 119.800 -0.004 0.000 2.506 42 Q HA 0.220 4.559 4.340 -0.001 0.000 0.242 42 Q C -2.138 173.860 176.000 -0.003 0.000 1.060 42 Q CA -1.606 54.195 55.803 -0.003 0.000 0.826 42 Q CB 1.980 30.716 28.738 -0.003 0.000 1.169 42 Q HN 0.207 nan 8.270 nan 0.000 0.521 43 P HA -0.109 nan 4.420 nan 0.000 0.226 43 P C 0.822 178.120 177.300 -0.003 0.000 1.153 43 P CA 1.053 64.151 63.100 -0.003 0.000 0.777 43 P CB 0.431 32.129 31.700 -0.003 0.000 0.794 44 E N -0.249 119.949 120.200 -0.002 0.000 2.481 44 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 44 E C 1.859 178.458 176.600 -0.002 0.000 1.047 44 E CA 0.907 57.306 56.400 -0.002 0.000 0.867 44 E CB -1.142 28.558 29.700 -0.001 0.000 0.858 44 E HN 0.287 nan 8.360 nan 0.000 0.513 45 A N 0.277 123.096 122.820 -0.002 0.000 2.195 45 A HA 0.201 4.521 4.320 -0.001 0.000 0.210 45 A C 1.260 178.842 177.584 -0.003 0.000 1.165 45 A CA 0.401 52.437 52.037 -0.002 0.000 0.806 45 A CB -0.037 18.962 19.000 -0.003 0.000 0.847 45 A HN 0.502 nan 8.150 nan 0.000 0.482 46 E N -0.635 119.563 120.200 -0.004 0.000 2.492 46 E HA 0.200 4.550 4.350 -0.001 0.000 0.266 46 E C 1.388 177.986 176.600 -0.004 0.000 1.047 46 E CA 0.929 57.326 56.400 -0.005 0.000 0.968 46 E CB 0.095 29.793 29.700 -0.004 0.000 0.960 46 E HN 0.635 nan 8.360 nan 0.000 0.452 47 G N 2.961 111.758 108.800 -0.005 0.000 3.909 47 G HA2 -0.510 3.449 3.960 -0.001 0.000 0.218 47 G HA3 -0.510 3.449 3.960 -0.001 0.000 0.218 47 G C 1.332 176.230 174.900 -0.003 0.000 1.404 47 G CA 1.440 46.537 45.100 -0.004 0.000 0.905 47 G HN 0.814 nan 8.290 nan 0.000 0.589 48 K N 0.112 120.511 120.400 -0.002 0.000 2.228 48 K HA 0.277 4.597 4.320 -0.001 0.000 0.205 48 K C 3.464 180.062 176.600 -0.004 0.000 1.045 48 K CA 3.658 59.944 56.287 -0.001 0.000 0.931 48 K CB -1.251 31.248 32.500 -0.001 0.000 0.727 48 K HN 2.057 nan 8.250 nan 0.000 0.458 49 I N 0.885 121.452 120.570 -0.006 0.000 2.201 49 I HA 0.011 4.180 4.170 -0.001 0.000 0.233 49 I C 2.577 178.686 176.117 -0.013 0.000 1.067 49 I CA 1.690 62.984 61.300 -0.010 0.000 1.354 49 I CB -1.162 36.831 38.000 -0.011 0.000 1.108 49 I HN 0.473 nan 8.210 nan 0.000 0.411 50 R N 0.731 121.224 120.500 -0.013 0.000 2.134 50 R HA -0.220 4.119 4.340 -0.001 0.000 0.248 50 R C 2.478 178.769 176.300 -0.015 0.000 1.143 50 R CA 1.745 57.836 56.100 -0.015 0.000 0.957 50 R CB -1.155 29.138 30.300 -0.012 0.000 0.867 50 R HN 0.752 nan 8.270 nan 0.000 0.441 51 G N -0.303 108.492 108.800 -0.008 0.000 2.550 51 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.222 51 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.222 51 G C 1.224 176.121 174.900 -0.005 0.000 1.113 51 G CA 1.721 46.819 45.100 -0.003 0.000 0.748 51 G HN 0.369 nan 8.290 nan 0.000 0.585 52 T N 0.414 114.960 114.554 -0.013 0.000 2.953 52 T HA 0.097 4.446 4.350 -0.001 0.000 0.247 52 T C 2.253 176.921 174.700 -0.054 0.000 1.029 52 T CA 0.589 62.675 62.100 -0.023 0.000 1.144 52 T CB -0.230 68.627 68.868 -0.018 0.000 0.870 52 T HN 0.212 nan 8.240 nan 0.000 0.446 53 L N 1.377 122.570 121.223 -0.050 0.000 1.976 53 L HA -0.190 4.149 4.340 -0.001 0.000 0.223 53 L C 2.286 179.106 176.870 -0.083 0.000 1.081 53 L CA 1.828 56.629 54.840 -0.065 0.000 0.784 53 L CB -0.615 41.416 42.059 -0.046 0.000 0.896 53 L HN 0.197 nan 8.230 nan 0.000 0.438 54 L N -0.788 120.400 121.223 -0.057 0.000 1.990 54 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 54 L C 2.657 179.484 176.870 -0.072 0.000 1.072 54 L CA 1.607 56.416 54.840 -0.053 0.000 0.755 54 L CB -0.900 41.145 42.059 -0.024 0.000 0.889 54 L HN 0.488 nan 8.230 nan 0.000 0.432 55 L N -0.492 120.699 121.223 -0.054 0.000 1.997 55 L HA -0.273 4.066 4.340 -0.001 0.000 0.216 55 L C 2.537 179.256 176.870 -0.251 0.000 1.074 55 L CA 2.324 57.140 54.840 -0.040 0.000 0.763 55 L CB -0.655 41.411 42.059 0.013 0.000 0.890 55 L HN 0.175 nan 8.230 nan 0.000 0.434 56 S N -0.323 115.186 115.700 -0.319 0.000 2.336 56 S HA -0.150 4.319 4.470 -0.001 0.000 0.214 56 S C 1.839 176.127 174.600 -0.520 0.000 1.032 56 S CA 1.330 59.193 58.200 -0.562 0.000 1.001 56 S CB -0.798 62.219 63.200 -0.305 0.000 0.953 56 S HN 0.376 nan 8.310 nan 0.000 0.430 57 L N 1.920 122.981 121.223 -0.270 0.000 2.256 57 L HA -0.287 4.052 4.340 -0.001 0.000 0.218 57 L C 2.394 179.169 176.870 -0.159 0.000 1.089 57 L CA 1.646 56.379 54.840 -0.178 0.000 0.777 57 L CB -1.243 40.751 42.059 -0.107 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.304 123.023 122.820 -0.169 0.000 1.836 58 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 58 A C 1.658 179.222 177.584 -0.034 0.000 1.214 58 A CA 2.012 54.018 52.037 -0.051 0.000 0.636 58 A CB -1.209 17.829 19.000 0.063 0.000 0.847 58 A HN 0.483 nan 8.150 nan 0.000 0.451 59 F N -1.589 118.347 119.950 -0.024 0.000 2.696 59 F HA 0.538 5.065 4.527 -0.000 0.000 0.296 59 F C 1.924 177.677 175.800 -0.078 0.000 1.181 59 F CA 0.428 58.401 58.000 -0.046 0.000 1.411 59 F CB -0.983 38.008 39.000 -0.017 0.000 1.014 59 F HN 0.253 nan 8.300 nan 0.000 0.512 60 M N -0.175 119.340 119.600 -0.142 0.000 2.171 60 M HA 0.031 4.510 4.480 -0.001 0.000 0.260 60 M C 2.176 178.423 176.300 -0.087 0.000 1.087 60 M CA 1.682 56.918 55.300 -0.107 0.000 1.154 60 M CB -1.088 31.438 32.600 -0.124 0.000 1.331 60 M HN 0.208 nan 8.290 nan 0.000 0.431 61 E N 0.851 121.009 120.200 -0.071 0.000 2.333 61 E HA -0.103 4.246 4.350 -0.001 0.000 0.200 61 E C 2.243 178.808 176.600 -0.059 0.000 1.010 61 E CA 1.353 57.723 56.400 -0.051 0.000 0.841 61 E CB -0.407 29.277 29.700 -0.026 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.190 123.972 122.820 -0.062 0.000 1.841 62 A HA -0.173 4.146 4.320 -0.001 0.000 0.214 62 A C 1.995 179.251 177.584 -0.546 0.000 1.195 62 A CA 1.433 53.406 52.037 -0.106 0.000 0.611 62 A CB -0.538 18.478 19.000 0.028 0.000 0.835 62 A HN 0.261 nan 8.150 nan 0.000 0.443 63 L N -0.163 120.609 121.223 -0.752 0.000 2.675 63 L HA 0.144 4.483 4.340 -0.001 0.000 0.239 63 L C 1.596 178.218 176.870 -0.414 0.000 1.151 63 L CA 1.679 55.864 54.840 -1.093 0.000 0.905 63 L CB -1.875 39.785 42.059 -0.664 0.000 1.057 63 L HN 0.409 nan 8.230 nan 0.000 0.435 64 T N -2.499 111.917 114.554 -0.230 0.000 3.033 64 T HA 0.098 4.447 4.350 -0.001 0.000 0.248 64 T C 1.786 176.483 174.700 -0.006 0.000 1.040 64 T CA 0.762 62.814 62.100 -0.080 0.000 1.133 64 T CB -0.555 68.282 68.868 -0.051 0.000 0.895 64 T HN 0.489 nan 8.240 nan 0.000 0.465 65 I N -1.776 118.802 120.570 0.013 0.000 2.394 65 I HA -0.018 4.151 4.170 -0.001 0.000 0.251 65 I C 2.271 178.516 176.117 0.212 0.000 1.136 65 I CA 0.924 62.286 61.300 0.103 0.000 1.425 65 I CB -0.899 37.171 38.000 0.116 0.000 1.079 65 I HN -0.048 nan 8.210 nan 0.000 0.425 66 Y N 2.635 122.951 120.300 0.028 0.000 2.132 66 Y HA -0.216 4.334 4.550 -0.000 0.000 0.280 66 Y C 2.763 178.675 175.900 0.020 0.000 1.193 66 Y CA 1.170 59.283 58.100 0.023 0.000 1.157 66 Y CB -1.625 36.848 38.460 0.022 0.000 0.966 66 Y HN 0.313 nan 8.280 nan 0.000 0.511 67 G N -0.727 108.191 108.800 0.196 0.000 2.424 67 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 67 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 67 G C 1.708 176.659 174.900 0.085 0.000 1.202 67 G CA 0.700 45.865 45.100 0.109 0.000 0.793 67 G HN 0.353 nan 8.290 nan 0.000 0.534 68 L N 0.945 122.216 121.223 0.081 0.000 2.089 68 L HA -0.109 4.231 4.340 -0.001 0.000 0.213 68 L C 2.806 179.723 176.870 0.077 0.000 1.079 68 L CA 1.443 56.325 54.840 0.070 0.000 0.758 68 L CB -0.620 41.478 42.059 0.065 0.000 0.891 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 V N -1.248 118.719 119.914 0.088 0.000 2.237 69 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 69 V C 2.369 178.498 176.094 0.058 0.000 1.046 69 V CA 1.843 64.187 62.300 0.073 0.000 1.007 69 V CB -0.226 31.638 31.823 0.067 0.000 0.638 69 V HN 0.337 nan 8.190 nan 0.000 0.445 70 V N 0.113 120.060 119.914 0.054 0.000 2.970 70 V HA -0.103 4.017 4.120 -0.001 0.000 0.260 70 V C 2.462 178.574 176.094 0.030 0.000 1.100 70 V CA 1.274 63.595 62.300 0.036 0.000 1.122 70 V CB -0.918 30.925 31.823 0.033 0.000 0.721 70 V HN 0.539 nan 8.190 nan 0.000 0.483 71 A N 0.473 123.317 122.820 0.040 0.000 1.873 71 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 71 A C 2.129 179.727 177.584 0.022 0.000 1.186 71 A CA 1.684 53.737 52.037 0.027 0.000 0.616 71 A CB -0.364 18.660 19.000 0.039 0.000 0.823 71 A HN 0.511 nan 8.150 nan 0.000 0.442 72 L N -1.207 120.053 121.223 0.063 0.000 2.307 72 L HA 0.060 4.400 4.340 -0.001 0.000 0.211 72 L C 2.855 179.783 176.870 0.098 0.000 1.099 72 L CA 0.656 55.566 54.840 0.117 0.000 0.816 72 L CB -0.394 41.778 42.059 0.189 0.000 0.952 72 L HN 0.376 nan 8.230 nan 0.000 0.455 73 A N 0.537 123.395 122.820 0.063 0.000 2.015 73 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 73 A C 2.396 179.990 177.584 0.017 0.000 1.163 73 A CA 1.802 53.867 52.037 0.047 0.000 0.646 73 A CB -0.856 18.163 19.000 0.032 0.000 0.806 73 A HN 0.292 nan 8.150 nan 0.000 0.448 74 L N -1.702 119.517 121.223 -0.008 0.000 2.270 74 L HA 0.346 4.685 4.340 -0.001 0.000 0.210 74 L C 2.450 179.269 176.870 -0.086 0.000 1.104 74 L CA 1.851 56.670 54.840 -0.035 0.000 0.804 74 L CB -1.332 40.707 42.059 -0.034 0.000 0.937 74 L HN 0.467 nan 8.230 nan 0.000 0.450 75 L N -1.640 119.497 121.223 -0.142 0.000 2.062 75 L HA 0.190 4.530 4.340 -0.001 0.000 0.202 75 L C 2.007 178.602 176.870 -0.458 0.000 1.079 75 L CA 2.140 56.754 54.840 -0.377 0.000 0.755 75 L CB -0.422 41.319 42.059 -0.531 0.000 0.913 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 F N -1.057 118.896 119.950 0.005 0.000 2.678 76 F HA 0.430 4.956 4.527 -0.001 0.000 0.305 76 F C 1.582 177.384 175.800 0.003 0.000 1.090 76 F CA 0.353 58.356 58.000 0.004 0.000 1.272 76 F CB -0.262 38.741 39.000 0.005 0.000 1.060 76 F HN 0.134 nan 8.300 nan 0.000 0.576 77 A N -0.442 122.451 122.820 0.122 0.000 2.571 77 A HA 0.298 4.617 4.320 -0.001 0.000 0.274 77 A C 0.885 178.489 177.584 0.034 0.000 1.196 77 A CA 0.226 52.308 52.037 0.075 0.000 0.957 77 A CB -1.512 17.527 19.000 0.065 0.000 1.150 77 A HN 0.207 nan 8.150 nan 0.000 0.539 78 N N 2.121 120.827 118.700 0.011 0.000 2.293 78 N HA 0.389 5.128 4.740 -0.001 0.000 0.253 78 N C -1.621 173.889 175.510 0.001 0.000 1.248 78 N CA 0.393 53.437 53.050 -0.009 0.000 0.845 78 N CB -0.526 37.940 38.487 -0.035 0.000 1.073 78 N HN 0.449 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