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_L 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 0.106 nan 4.420 nan 0.000 0.222 3 P C 2.006 179.301 177.300 -0.009 0.000 1.147 3 P CA 2.395 65.490 63.100 -0.008 0.000 0.790 3 P CB -0.689 31.008 31.700 -0.005 0.000 0.780 4 L N -0.767 120.452 121.223 -0.007 0.000 1.994 4 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 4 L C 2.682 179.545 176.870 -0.010 0.000 1.071 4 L CA 2.329 57.164 54.840 -0.008 0.000 0.745 4 L CB -2.213 39.842 42.059 -0.006 0.000 0.892 4 L HN -0.091 nan 8.230 nan 0.000 0.431 5 I N -0.050 120.514 120.570 -0.010 0.000 2.368 5 I HA 0.168 4.338 4.170 -0.001 0.000 0.238 5 I C 2.969 179.077 176.117 -0.014 0.000 1.076 5 I CA 1.300 62.593 61.300 -0.011 0.000 1.397 5 I CB -1.025 36.970 38.000 -0.009 0.000 1.141 5 I HN 0.225 nan 8.210 nan 0.000 0.430 6 A N 0.729 123.541 122.820 -0.014 0.000 2.032 6 A HA -0.135 4.185 4.320 -0.001 0.000 0.221 6 A C 2.379 179.948 177.584 -0.023 0.000 1.165 6 A CA 2.034 54.061 52.037 -0.017 0.000 0.645 6 A CB -1.069 17.923 19.000 -0.014 0.000 0.807 6 A HN 0.435 nan 8.150 nan 0.000 0.453 7 A N -0.053 122.754 122.820 -0.023 0.000 1.822 7 A HA 0.231 4.551 4.320 -0.001 0.000 0.214 7 A C 2.555 180.119 177.584 -0.034 0.000 1.245 7 A CA 2.063 54.082 52.037 -0.031 0.000 0.608 7 A CB -1.507 17.478 19.000 -0.025 0.000 0.896 7 A HN 1.260 nan 8.150 nan 0.000 0.457 8 A N -0.554 122.250 122.820 -0.027 0.000 1.954 8 A HA -0.269 4.050 4.320 -0.001 0.000 0.222 8 A C 2.489 180.057 177.584 -0.027 0.000 1.199 8 A CA 2.985 55.007 52.037 -0.026 0.000 0.657 8 A CB -1.334 17.655 19.000 -0.018 0.000 0.823 8 A HN 0.848 nan 8.150 nan 0.000 0.463 9 S N -0.392 115.293 115.700 -0.024 0.000 2.365 9 S HA -0.222 4.248 4.470 -0.001 0.000 0.221 9 S C 2.097 176.679 174.600 -0.031 0.000 1.037 9 S CA 3.163 61.349 58.200 -0.023 0.000 1.060 9 S CB -1.184 62.004 63.200 -0.020 0.000 0.974 9 S HN 1.296 nan 8.310 nan 0.000 0.427 10 V N 0.828 120.719 119.914 -0.039 0.000 2.370 10 V HA -0.148 3.972 4.120 -0.001 0.000 0.252 10 V C 2.291 178.348 176.094 -0.062 0.000 1.068 10 V CA 1.875 64.144 62.300 -0.052 0.000 1.061 10 V CB -1.083 30.699 31.823 -0.068 0.000 0.656 10 V HN 0.519 nan 8.190 nan 0.000 0.455 11 I N 1.216 121.749 120.570 -0.062 0.000 2.072 11 I HA -0.150 4.020 4.170 -0.001 0.000 0.235 11 I C 2.997 179.088 176.117 -0.042 0.000 1.058 11 I CA 2.067 63.329 61.300 -0.063 0.000 1.320 11 I CB -1.671 36.295 38.000 -0.055 0.000 1.047 11 I HN 0.427 nan 8.210 nan 0.000 0.397 12 A N 1.150 123.952 122.820 -0.031 0.000 1.859 12 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 12 A C 2.525 180.097 177.584 -0.019 0.000 1.242 12 A CA 3.215 55.239 52.037 -0.021 0.000 0.661 12 A CB -1.400 17.590 19.000 -0.016 0.000 0.842 12 A HN 0.508 nan 8.150 nan 0.000 0.455 13 A N -0.973 121.836 122.820 -0.020 0.000 1.997 13 A HA 0.008 4.328 4.320 -0.001 0.000 0.221 13 A C 2.443 180.017 177.584 -0.017 0.000 1.172 13 A CA 2.397 54.425 52.037 -0.015 0.000 0.645 13 A CB -1.604 17.387 19.000 -0.015 0.000 0.813 13 A HN 1.029 nan 8.150 nan 0.000 0.454 14 G N -0.334 108.449 108.800 -0.028 0.000 2.511 14 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.216 14 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.216 14 G C 1.669 176.560 174.900 -0.016 0.000 1.218 14 G CA 2.486 47.568 45.100 -0.031 0.000 0.788 14 G HN 1.234 nan 8.290 nan 0.000 0.560 15 L N 0.316 121.529 121.223 -0.016 0.000 2.265 15 L HA 0.592 4.931 4.340 -0.001 0.000 0.215 15 L C 2.834 179.703 176.870 -0.001 0.000 1.117 15 L CA 2.191 57.027 54.840 -0.006 0.000 0.782 15 L CB -1.585 40.469 42.059 -0.008 0.000 0.914 15 L HN 0.599 nan 8.230 nan 0.000 0.441 16 A N -0.878 121.940 122.820 -0.002 0.000 2.223 16 A HA 0.400 4.720 4.320 -0.001 0.000 0.222 16 A C 1.017 178.605 177.584 0.007 0.000 1.317 16 A CA 0.918 52.956 52.037 0.001 0.000 0.985 16 A CB -0.713 18.287 19.000 -0.000 0.000 0.858 16 A HN 0.776 nan 8.150 nan 0.000 0.496 17 V N -0.448 119.472 119.914 0.009 0.000 2.666 17 V HA 0.305 4.424 4.120 -0.001 0.000 0.306 17 V C 1.156 177.260 176.094 0.016 0.000 1.156 17 V CA 0.431 62.741 62.300 0.017 0.000 1.274 17 V CB 0.570 32.408 31.823 0.024 0.000 1.536 17 V HN 0.487 nan 8.190 nan 0.000 0.640 18 G N -0.228 108.579 108.800 0.011 0.000 3.651 18 G HA2 0.244 4.204 3.960 -0.001 0.000 0.279 18 G HA3 0.244 4.204 3.960 -0.001 0.000 0.279 18 G C 0.837 175.740 174.900 0.006 0.000 1.024 18 G CA 0.010 45.115 45.100 0.009 0.000 0.813 18 G HN 0.483 nan 8.290 nan 0.000 0.518 19 L N 0.037 121.264 121.223 0.007 0.000 2.375 19 L HA 0.160 4.499 4.340 -0.001 0.000 0.215 19 L C 2.921 179.792 176.870 0.002 0.000 1.108 19 L CA 0.755 55.598 54.840 0.005 0.000 0.830 19 L CB -0.170 41.893 42.059 0.007 0.000 0.959 19 L HN 0.233 nan 8.230 nan 0.000 0.457 20 A N 0.246 123.069 122.820 0.005 0.000 2.076 20 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 20 A C 2.572 180.148 177.584 -0.014 0.000 1.160 20 A CA 1.910 53.945 52.037 -0.004 0.000 0.653 20 A CB -0.408 18.596 19.000 0.007 0.000 0.801 20 A HN 0.416 nan 8.150 nan 0.000 0.455 21 S N -0.323 115.372 115.700 -0.007 0.000 2.357 21 S HA -0.056 4.413 4.470 -0.001 0.000 0.221 21 S C 2.067 176.659 174.600 -0.013 0.000 1.031 21 S CA 1.675 59.868 58.200 -0.010 0.000 0.982 21 S CB -0.952 62.245 63.200 -0.005 0.000 0.853 21 S HN 1.021 nan 8.310 nan 0.000 0.458 22 I N 2.032 122.597 120.570 -0.009 0.000 2.053 22 I HA 0.042 4.211 4.170 -0.001 0.000 0.227 22 I C 2.871 178.980 176.117 -0.014 0.000 1.017 22 I CA 2.516 63.811 61.300 -0.009 0.000 1.315 22 I CB -2.292 35.705 38.000 -0.005 0.000 1.036 22 I HN 0.526 nan 8.210 nan 0.000 0.386 23 G N 0.894 109.685 108.800 -0.014 0.000 2.672 23 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 23 G HA3 -0.274 3.685 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 1.643 46.733 45.100 -0.016 0.000 0.791 23 G HN 0.574 nan 8.290 nan 0.000 0.606 24 P HA -0.085 nan 4.420 nan 0.000 0.213 24 P C 2.208 179.486 177.300 -0.037 0.000 1.170 24 P CA 1.961 65.035 63.100 -0.043 0.000 0.902 24 P CB -0.697 30.970 31.700 -0.054 0.000 0.789 25 G N -0.200 108.582 108.800 -0.030 0.000 2.679 25 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.222 25 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.222 25 G C 1.711 176.597 174.900 -0.024 0.000 1.164 25 G CA 1.576 46.662 45.100 -0.024 0.000 0.769 25 G HN 0.203 nan 8.290 nan 0.000 0.610 26 V N 1.448 121.350 119.914 -0.021 0.000 2.237 26 V HA -0.051 4.068 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 2.288 64.577 62.300 -0.020 0.000 1.007 26 V CB -1.196 30.618 31.823 -0.016 0.000 0.638 26 V HN 0.546 nan 8.190 nan 0.000 0.445 27 G N -1.176 107.607 108.800 -0.029 0.000 2.942 27 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.199 27 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.199 27 G C 1.645 176.518 174.900 -0.045 0.000 1.440 27 G CA 2.354 47.433 45.100 -0.036 0.000 0.815 27 G HN 0.587 nan 8.290 nan 0.000 0.675 28 Q N -0.530 119.234 119.800 -0.060 0.000 2.167 28 Q HA -0.285 4.054 4.340 -0.001 0.000 0.218 28 Q C 3.014 178.983 176.000 -0.052 0.000 1.033 28 Q CA 3.603 59.364 55.803 -0.070 0.000 0.918 28 Q CB -1.868 26.825 28.738 -0.074 0.000 1.019 28 Q HN 1.206 nan 8.270 nan 0.000 0.417 29 G N -0.170 108.606 108.800 -0.041 0.000 2.485 29 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.221 29 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.221 29 G C 1.877 176.760 174.900 -0.029 0.000 1.115 29 G CA 2.785 47.866 45.100 -0.031 0.000 0.751 29 G HN 1.116 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 0.282 4.631 4.350 -0.001 0.000 0.260 30 T C 2.621 177.303 174.700 -0.030 0.000 1.039 30 T CA 1.661 63.745 62.100 -0.027 0.000 1.141 30 T CB -0.475 68.379 68.868 -0.025 0.000 0.869 30 T HN 0.353 nan 8.240 nan 0.000 0.437 31 A N 2.504 125.300 122.820 -0.040 0.000 1.859 31 A HA 0.145 4.465 4.320 -0.001 0.000 0.217 31 A C 2.904 180.464 177.584 -0.041 0.000 1.198 31 A CA 2.787 54.796 52.037 -0.046 0.000 0.629 31 A CB -1.701 17.259 19.000 -0.068 0.000 0.830 31 A HN 0.912 nan 8.150 nan 0.000 0.446 32 A N -0.706 122.090 122.820 -0.041 0.000 1.859 32 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 32 A C 2.590 180.158 177.584 -0.026 0.000 1.209 32 A CA 2.659 54.676 52.037 -0.034 0.000 0.639 32 A CB -1.745 17.236 19.000 -0.032 0.000 0.835 32 A HN 1.050 nan 8.150 nan 0.000 0.450 33 G N -1.875 106.911 108.800 -0.024 0.000 2.529 33 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 33 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 33 G C 1.724 176.614 174.900 -0.018 0.000 1.177 33 G CA 2.543 47.632 45.100 -0.019 0.000 0.773 33 G HN 1.010 nan 8.290 nan 0.000 0.573 34 Q N -0.136 119.653 119.800 -0.019 0.000 2.291 34 Q HA 0.436 4.776 4.340 -0.001 0.000 0.205 34 Q C 2.693 178.683 176.000 -0.017 0.000 0.970 34 Q CA 2.011 57.804 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 0.775 nan 8.270 nan 0.000 0.455 35 A N -0.395 122.413 122.820 -0.020 0.000 1.878 35 A HA 0.131 4.450 4.320 -0.001 0.000 0.213 35 A C 2.475 180.050 177.584 -0.015 0.000 1.192 35 A CA 1.286 53.312 52.037 -0.019 0.000 0.619 35 A CB -0.578 18.408 19.000 -0.023 0.000 0.837 35 A HN 0.731 nan 8.150 nan 0.000 0.446 36 V N 0.468 120.372 119.914 -0.015 0.000 2.392 36 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 36 V C 2.809 178.897 176.094 -0.010 0.000 1.059 36 V CA 3.142 65.434 62.300 -0.013 0.000 1.051 36 V CB -0.684 31.131 31.823 -0.013 0.000 0.658 36 V HN 0.748 nan 8.190 nan 0.000 0.455 37 E N -0.417 119.777 120.200 -0.010 0.000 2.046 37 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 37 E C 2.237 178.832 176.600 -0.008 0.000 0.982 37 E CA 1.421 57.816 56.400 -0.009 0.000 0.800 37 E CB -1.665 28.030 29.700 -0.009 0.000 0.756 37 E HN 0.724 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 -0.248 3.711 3.960 -0.001 0.000 0.219 38 G HA3 -0.248 3.711 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 1.389 46.484 45.100 -0.008 0.000 0.767 38 G HN 0.420 nan 8.290 nan 0.000 0.571 39 I N 2.115 122.680 120.570 -0.008 0.000 2.226 39 I HA -0.129 4.040 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 -1.510 36.485 38.000 -0.008 0.000 1.057 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 A N 0.670 123.486 122.820 -0.006 0.000 1.917 40 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 40 A C 2.585 180.167 177.584 -0.004 0.000 1.182 40 A CA 2.186 54.220 52.037 -0.005 0.000 0.633 40 A CB -0.689 18.308 19.000 -0.006 0.000 0.819 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 R N -0.999 119.499 120.500 -0.005 0.000 2.070 41 R HA -0.076 4.264 4.340 -0.001 0.000 0.227 41 R C 0.117 176.415 176.300 -0.003 0.000 1.147 41 R CA 1.529 57.627 56.100 -0.004 0.000 0.924 41 R CB -0.122 30.175 30.300 -0.004 0.000 0.827 41 R HN 0.489 nan 8.270 nan 0.000 0.431 42 Q N -0.337 119.461 119.800 -0.003 0.000 2.560 42 Q HA 0.220 4.560 4.340 -0.001 0.000 0.238 42 Q C -2.138 173.860 176.000 -0.003 0.000 1.079 42 Q CA -1.605 54.197 55.803 -0.003 0.000 0.866 42 Q CB 1.977 30.714 28.738 -0.003 0.000 1.153 42 Q HN 0.205 nan 8.270 nan 0.000 0.530 43 P HA -0.118 nan 4.420 nan 0.000 0.226 43 P C 0.828 178.127 177.300 -0.003 0.000 1.153 43 P CA 1.095 64.193 63.100 -0.003 0.000 0.777 43 P CB 0.424 32.123 31.700 -0.003 0.000 0.794 44 E N -0.286 119.913 120.200 -0.002 0.000 2.481 44 E HA 0.171 4.520 4.350 -0.001 0.000 0.195 44 E C 1.862 178.461 176.600 -0.002 0.000 1.047 44 E CA 0.907 57.306 56.400 -0.002 0.000 0.867 44 E CB -1.139 28.560 29.700 -0.001 0.000 0.858 44 E HN 0.290 nan 8.360 nan 0.000 0.513 45 A N 0.267 123.086 122.820 -0.002 0.000 2.195 45 A HA 0.198 4.517 4.320 -0.001 0.000 0.210 45 A C 1.276 178.858 177.584 -0.003 0.000 1.165 45 A CA 0.419 52.455 52.037 -0.002 0.000 0.806 45 A CB -0.027 18.972 19.000 -0.002 0.000 0.847 45 A HN 0.504 nan 8.150 nan 0.000 0.482 46 E N -0.645 119.553 120.200 -0.004 0.000 2.492 46 E HA 0.190 4.539 4.350 -0.001 0.000 0.266 46 E C 1.386 177.983 176.600 -0.004 0.000 1.047 46 E CA 0.940 57.337 56.400 -0.004 0.000 0.968 46 E CB 0.085 29.783 29.700 -0.004 0.000 0.960 46 E HN 0.646 nan 8.360 nan 0.000 0.452 47 G N 2.957 111.754 108.800 -0.005 0.000 3.909 47 G HA2 -0.512 3.447 3.960 -0.001 0.000 0.218 47 G HA3 -0.512 3.447 3.960 -0.001 0.000 0.218 47 G C 1.333 176.231 174.900 -0.003 0.000 1.404 47 G CA 1.460 46.557 45.100 -0.004 0.000 0.905 47 G HN 0.821 nan 8.290 nan 0.000 0.589 48 K N 0.100 120.499 120.400 -0.002 0.000 2.228 48 K HA 0.260 4.579 4.320 -0.001 0.000 0.205 48 K C 3.489 180.087 176.600 -0.003 0.000 1.045 48 K CA 3.734 60.020 56.287 -0.001 0.000 0.931 48 K CB -1.278 31.222 32.500 -0.001 0.000 0.727 48 K HN 2.065 nan 8.250 nan 0.000 0.458 49 I N 0.904 121.471 120.570 -0.006 0.000 2.201 49 I HA 0.002 4.171 4.170 -0.001 0.000 0.233 49 I C 2.577 178.687 176.117 -0.013 0.000 1.067 49 I CA 1.728 63.022 61.300 -0.010 0.000 1.354 49 I CB -1.178 36.815 38.000 -0.011 0.000 1.108 49 I HN 0.478 nan 8.210 nan 0.000 0.411 50 R N 0.703 121.196 120.500 -0.012 0.000 2.159 50 R HA -0.226 4.113 4.340 -0.001 0.000 0.252 50 R C 2.480 178.771 176.300 -0.015 0.000 1.144 50 R CA 1.778 57.869 56.100 -0.015 0.000 0.961 50 R CB -1.182 29.112 30.300 -0.011 0.000 0.877 50 R HN 0.756 nan 8.270 nan 0.000 0.444 51 G N -0.273 108.522 108.800 -0.008 0.000 2.545 51 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.222 51 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.222 51 G C 1.238 176.136 174.900 -0.005 0.000 1.126 51 G CA 1.741 46.840 45.100 -0.002 0.000 0.754 51 G HN 0.374 nan 8.290 nan 0.000 0.583 52 T N 0.483 115.030 114.554 -0.013 0.000 2.901 52 T HA 0.085 4.434 4.350 -0.001 0.000 0.252 52 T C 2.265 176.934 174.700 -0.053 0.000 1.035 52 T CA 0.634 62.721 62.100 -0.022 0.000 1.142 52 T CB -0.259 68.598 68.868 -0.017 0.000 0.869 52 T HN 0.215 nan 8.240 nan 0.000 0.442 53 L N 1.330 122.523 121.223 -0.049 0.000 1.976 53 L HA -0.191 4.149 4.340 -0.001 0.000 0.223 53 L C 2.293 179.114 176.870 -0.082 0.000 1.081 53 L CA 1.821 56.622 54.840 -0.065 0.000 0.784 53 L CB -0.612 41.420 42.059 -0.045 0.000 0.896 53 L HN 0.201 nan 8.230 nan 0.000 0.438 54 L N -0.796 120.393 121.223 -0.056 0.000 1.990 54 L HA -0.270 4.070 4.340 -0.001 0.000 0.213 54 L C 2.657 179.484 176.870 -0.071 0.000 1.072 54 L CA 1.596 56.404 54.840 -0.052 0.000 0.755 54 L CB -0.912 41.133 42.059 -0.023 0.000 0.889 54 L HN 0.483 nan 8.230 nan 0.000 0.432 55 L N -0.459 120.732 121.223 -0.052 0.000 1.997 55 L HA -0.280 4.059 4.340 -0.001 0.000 0.216 55 L C 2.533 179.256 176.870 -0.245 0.000 1.074 55 L CA 2.346 57.164 54.840 -0.036 0.000 0.763 55 L CB -0.685 41.383 42.059 0.015 0.000 0.890 55 L HN 0.179 nan 8.230 nan 0.000 0.434 56 S N -0.326 115.181 115.700 -0.320 0.000 2.336 56 S HA -0.152 4.317 4.470 -0.001 0.000 0.214 56 S C 1.839 176.124 174.600 -0.524 0.000 1.032 56 S CA 1.332 59.192 58.200 -0.567 0.000 1.001 56 S CB -0.807 62.210 63.200 -0.304 0.000 0.953 56 S HN 0.380 nan 8.310 nan 0.000 0.430 57 L N 1.924 122.984 121.223 -0.271 0.000 2.256 57 L HA -0.286 4.054 4.340 -0.001 0.000 0.218 57 L C 2.403 179.177 176.870 -0.161 0.000 1.089 57 L CA 1.648 56.381 54.840 -0.179 0.000 0.777 57 L CB -1.250 40.745 42.059 -0.107 0.000 0.890 57 L HN 0.360 nan 8.230 nan 0.000 0.439 58 A N 0.292 123.010 122.820 -0.171 0.000 1.836 58 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 58 A C 1.649 179.214 177.584 -0.032 0.000 1.214 58 A CA 2.029 54.034 52.037 -0.052 0.000 0.636 58 A CB -1.193 17.845 19.000 0.064 0.000 0.847 58 A HN 0.485 nan 8.150 nan 0.000 0.451 59 F N -1.664 118.272 119.950 -0.023 0.000 2.696 59 F HA 0.553 5.079 4.527 -0.000 0.000 0.296 59 F C 1.899 177.653 175.800 -0.077 0.000 1.181 59 F CA 0.398 58.371 58.000 -0.045 0.000 1.411 59 F CB -0.961 38.030 39.000 -0.015 0.000 1.014 59 F HN 0.252 nan 8.300 nan 0.000 0.512 60 M N -0.190 119.325 119.600 -0.143 0.000 2.171 60 M HA 0.031 4.510 4.480 -0.001 0.000 0.260 60 M C 2.178 178.425 176.300 -0.089 0.000 1.087 60 M CA 1.689 56.925 55.300 -0.107 0.000 1.154 60 M CB -1.083 31.442 32.600 -0.125 0.000 1.331 60 M HN 0.211 nan 8.290 nan 0.000 0.431 61 E N 0.849 121.006 120.200 -0.072 0.000 2.333 61 E HA -0.113 4.236 4.350 -0.001 0.000 0.200 61 E C 2.249 178.812 176.600 -0.062 0.000 1.010 61 E CA 1.377 57.746 56.400 -0.053 0.000 0.841 61 E CB -0.414 29.270 29.700 -0.027 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.181 123.962 122.820 -0.065 0.000 1.841 62 A HA -0.174 4.145 4.320 -0.001 0.000 0.214 62 A C 2.009 179.250 177.584 -0.571 0.000 1.195 62 A CA 1.455 53.426 52.037 -0.110 0.000 0.611 62 A CB -0.532 18.489 19.000 0.034 0.000 0.835 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 L N -0.196 120.566 121.223 -0.769 0.000 2.650 63 L HA 0.139 4.478 4.340 -0.001 0.000 0.235 63 L C 1.627 178.245 176.870 -0.421 0.000 1.149 63 L CA 1.687 55.866 54.840 -1.102 0.000 0.887 63 L CB -1.891 39.773 42.059 -0.659 0.000 1.021 63 L HN 0.407 nan 8.230 nan 0.000 0.441 64 T N -2.333 112.080 114.554 -0.236 0.000 3.010 64 T HA 0.083 4.432 4.350 -0.001 0.000 0.252 64 T C 1.807 176.501 174.700 -0.009 0.000 1.047 64 T CA 0.801 62.851 62.100 -0.083 0.000 1.140 64 T CB -0.588 68.249 68.868 -0.052 0.000 0.885 64 T HN 0.493 nan 8.240 nan 0.000 0.464 65 I N -1.736 118.839 120.570 0.009 0.000 2.394 65 I HA -0.034 4.135 4.170 -0.001 0.000 0.251 65 I C 2.280 178.525 176.117 0.213 0.000 1.136 65 I CA 0.979 62.340 61.300 0.102 0.000 1.425 65 I CB -0.907 37.162 38.000 0.115 0.000 1.079 65 I HN -0.043 nan 8.210 nan 0.000 0.425 66 Y N 2.626 122.943 120.300 0.027 0.000 2.132 66 Y HA -0.209 4.341 4.550 -0.000 0.000 0.280 66 Y C 2.768 178.680 175.900 0.020 0.000 1.193 66 Y CA 1.148 59.262 58.100 0.023 0.000 1.157 66 Y CB -1.620 36.853 38.460 0.022 0.000 0.966 66 Y HN 0.311 nan 8.280 nan 0.000 0.511 67 G N -0.689 108.230 108.800 0.197 0.000 2.424 67 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.214 67 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.214 67 G C 1.710 176.661 174.900 0.085 0.000 1.202 67 G CA 0.708 45.873 45.100 0.109 0.000 0.793 67 G HN 0.351 nan 8.290 nan 0.000 0.534 68 L N 0.937 122.208 121.223 0.081 0.000 2.089 68 L HA -0.111 4.229 4.340 -0.001 0.000 0.213 68 L C 2.816 179.732 176.870 0.077 0.000 1.079 68 L CA 1.441 56.323 54.840 0.071 0.000 0.758 68 L CB -0.621 41.478 42.059 0.065 0.000 0.891 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 V N -1.262 118.705 119.914 0.089 0.000 2.237 69 V HA -0.275 3.845 4.120 -0.001 0.000 0.245 69 V C 2.366 178.496 176.094 0.059 0.000 1.046 69 V CA 1.839 64.183 62.300 0.074 0.000 1.007 69 V CB -0.231 31.634 31.823 0.069 0.000 0.638 69 V HN 0.337 nan 8.190 nan 0.000 0.445 70 V N 0.104 120.051 119.914 0.055 0.000 2.970 70 V HA -0.097 4.022 4.120 -0.001 0.000 0.260 70 V C 2.465 178.578 176.094 0.031 0.000 1.100 70 V CA 1.263 63.585 62.300 0.037 0.000 1.122 70 V CB -0.910 30.934 31.823 0.034 0.000 0.721 70 V HN 0.537 nan 8.190 nan 0.000 0.483 71 A N 0.479 123.324 122.820 0.041 0.000 1.873 71 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 71 A C 2.129 179.727 177.584 0.024 0.000 1.186 71 A CA 1.686 53.740 52.037 0.028 0.000 0.616 71 A CB -0.364 18.659 19.000 0.040 0.000 0.823 71 A HN 0.512 nan 8.150 nan 0.000 0.442 72 L N -1.232 120.030 121.223 0.065 0.000 2.307 72 L HA 0.062 4.401 4.340 -0.001 0.000 0.211 72 L C 2.851 179.781 176.870 0.101 0.000 1.099 72 L CA 0.651 55.564 54.840 0.121 0.000 0.816 72 L CB -0.391 41.783 42.059 0.191 0.000 0.952 72 L HN 0.378 nan 8.230 nan 0.000 0.455 73 A N 0.543 123.402 122.820 0.065 0.000 2.015 73 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 73 A C 2.399 179.994 177.584 0.018 0.000 1.163 73 A CA 1.774 53.840 52.037 0.048 0.000 0.646 73 A CB -0.847 18.174 19.000 0.033 0.000 0.806 73 A HN 0.289 nan 8.150 nan 0.000 0.448 74 L N -1.647 119.572 121.223 -0.007 0.000 2.270 74 L HA 0.338 4.678 4.340 -0.001 0.000 0.210 74 L C 2.455 179.273 176.870 -0.086 0.000 1.104 74 L CA 1.869 56.689 54.840 -0.034 0.000 0.804 74 L CB -1.349 40.690 42.059 -0.033 0.000 0.937 74 L HN 0.471 nan 8.230 nan 0.000 0.450 75 L N -1.605 119.533 121.223 -0.142 0.000 2.062 75 L HA 0.179 4.518 4.340 -0.001 0.000 0.202 75 L C 2.034 178.630 176.870 -0.457 0.000 1.079 75 L CA 2.154 56.767 54.840 -0.378 0.000 0.755 75 L CB -0.451 41.285 42.059 -0.537 0.000 0.913 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 F N -1.032 118.921 119.950 0.005 0.000 2.678 76 F HA 0.424 4.950 4.527 -0.001 0.000 0.305 76 F C 1.618 177.421 175.800 0.003 0.000 1.090 76 F CA 0.365 58.368 58.000 0.004 0.000 1.272 76 F CB -0.282 38.721 39.000 0.005 0.000 1.060 76 F HN 0.140 nan 8.300 nan 0.000 0.576 77 A N -0.432 122.461 122.820 0.121 0.000 2.571 77 A HA 0.294 4.614 4.320 -0.001 0.000 0.274 77 A C 0.898 178.502 177.584 0.033 0.000 1.196 77 A CA 0.232 52.313 52.037 0.075 0.000 0.957 77 A CB -1.524 17.515 19.000 0.065 0.000 1.150 77 A HN 0.210 nan 8.150 nan 0.000 0.539 78 N N 2.108 120.814 118.700 0.010 0.000 2.293 78 N HA 0.386 5.126 4.740 -0.001 0.000 0.253 78 N C -1.635 173.875 175.510 0.000 0.000 1.248 78 N CA 0.414 53.458 53.050 -0.010 0.000 0.845 78 N CB -0.530 37.936 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