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_H 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 0.093 nan 4.420 nan 0.000 0.220 3 P C 2.020 179.314 177.300 -0.009 0.000 1.148 3 P CA 2.457 65.552 63.100 -0.008 0.000 0.803 3 P CB -0.706 30.991 31.700 -0.005 0.000 0.782 4 L N -0.761 120.457 121.223 -0.007 0.000 1.994 4 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 4 L C 2.694 179.558 176.870 -0.010 0.000 1.071 4 L CA 2.339 57.174 54.840 -0.008 0.000 0.745 4 L CB -2.218 39.837 42.059 -0.006 0.000 0.892 4 L HN -0.092 nan 8.230 nan 0.000 0.431 5 I N -0.097 120.467 120.570 -0.010 0.000 2.368 5 I HA 0.161 4.331 4.170 -0.001 0.000 0.238 5 I C 2.983 179.092 176.117 -0.014 0.000 1.076 5 I CA 1.318 62.611 61.300 -0.011 0.000 1.397 5 I CB -1.008 36.987 38.000 -0.009 0.000 1.141 5 I HN 0.234 nan 8.210 nan 0.000 0.430 6 A N 0.751 123.563 122.820 -0.014 0.000 1.986 6 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 6 A C 2.388 179.958 177.584 -0.024 0.000 1.171 6 A CA 2.125 54.152 52.037 -0.017 0.000 0.640 6 A CB -1.117 17.875 19.000 -0.014 0.000 0.811 6 A HN 0.441 nan 8.150 nan 0.000 0.451 7 A N -0.079 122.727 122.820 -0.023 0.000 1.822 7 A HA 0.206 4.525 4.320 -0.001 0.000 0.214 7 A C 2.565 180.129 177.584 -0.035 0.000 1.245 7 A CA 2.204 54.223 52.037 -0.031 0.000 0.608 7 A CB -1.519 17.467 19.000 -0.025 0.000 0.896 7 A HN 1.292 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 -0.272 4.047 4.320 -0.001 0.000 0.222 8 A C 2.491 180.059 177.584 -0.027 0.000 1.199 8 A CA 3.016 55.038 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 0.866 nan 8.150 nan 0.000 0.463 9 S N -0.396 115.289 115.700 -0.025 0.000 2.365 9 S HA -0.224 4.245 4.470 -0.001 0.000 0.221 9 S C 2.090 176.672 174.600 -0.031 0.000 1.037 9 S CA 3.188 61.374 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 1.288 nan 8.310 nan 0.000 0.427 10 V N 0.763 120.654 119.914 -0.039 0.000 2.370 10 V HA -0.140 3.979 4.120 -0.001 0.000 0.252 10 V C 2.297 178.353 176.094 -0.062 0.000 1.068 10 V CA 1.828 64.097 62.300 -0.052 0.000 1.061 10 V CB -1.077 30.706 31.823 -0.067 0.000 0.656 10 V HN 0.515 nan 8.190 nan 0.000 0.455 11 I N 1.233 121.765 120.570 -0.062 0.000 2.072 11 I HA -0.147 4.022 4.170 -0.001 0.000 0.235 11 I C 2.995 179.086 176.117 -0.042 0.000 1.058 11 I CA 2.058 63.320 61.300 -0.063 0.000 1.320 11 I CB -1.655 36.312 38.000 -0.055 0.000 1.047 11 I HN 0.420 nan 8.210 nan 0.000 0.397 12 A N 1.129 123.931 122.820 -0.031 0.000 1.863 12 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 12 A C 2.530 180.102 177.584 -0.020 0.000 1.233 12 A CA 3.192 55.216 52.037 -0.021 0.000 0.655 12 A CB -1.374 17.616 19.000 -0.016 0.000 0.839 12 A HN 0.505 nan 8.150 nan 0.000 0.454 13 A N -0.942 121.867 122.820 -0.020 0.000 1.997 13 A HA 0.012 4.331 4.320 -0.001 0.000 0.221 13 A C 2.446 180.020 177.584 -0.017 0.000 1.172 13 A CA 2.397 54.424 52.037 -0.016 0.000 0.645 13 A CB -1.610 17.380 19.000 -0.016 0.000 0.813 13 A HN 1.009 nan 8.150 nan 0.000 0.454 14 G N -0.342 108.441 108.800 -0.029 0.000 2.587 14 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.217 14 G HA3 -0.052 3.908 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 2.516 47.598 45.100 -0.031 0.000 0.794 14 G HN 1.248 nan 8.290 nan 0.000 0.580 15 L N 0.293 121.506 121.223 -0.017 0.000 2.265 15 L HA 0.597 4.936 4.340 -0.001 0.000 0.215 15 L C 2.808 179.677 176.870 -0.001 0.000 1.117 15 L CA 2.180 57.016 54.840 -0.006 0.000 0.782 15 L CB -1.580 40.474 42.059 -0.008 0.000 0.914 15 L HN 0.610 nan 8.230 nan 0.000 0.441 16 A N -0.876 121.943 122.820 -0.002 0.000 2.223 16 A HA 0.411 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 0.879 52.917 52.037 0.001 0.000 0.985 16 A CB -0.684 18.316 19.000 -0.000 0.000 0.858 16 A HN 0.760 nan 8.150 nan 0.000 0.496 17 V N -0.448 119.472 119.914 0.009 0.000 2.727 17 V HA 0.301 4.421 4.120 -0.001 0.000 0.336 17 V C 1.153 177.257 176.094 0.017 0.000 1.228 17 V CA 0.444 62.755 62.300 0.017 0.000 1.270 17 V CB 0.576 32.414 31.823 0.024 0.000 1.486 17 V HN 0.495 nan 8.190 nan 0.000 0.638 18 G N -0.264 108.542 108.800 0.011 0.000 3.774 18 G HA2 0.260 4.219 3.960 -0.001 0.000 0.287 18 G HA3 0.260 4.219 3.960 -0.001 0.000 0.287 18 G C 0.810 175.713 174.900 0.006 0.000 1.030 18 G CA 0.013 45.119 45.100 0.009 0.000 0.824 18 G HN 0.479 nan 8.290 nan 0.000 0.518 19 L N -0.009 121.218 121.223 0.007 0.000 2.416 19 L HA 0.169 4.508 4.340 -0.001 0.000 0.216 19 L C 2.909 179.781 176.870 0.002 0.000 1.098 19 L CA 0.738 55.581 54.840 0.005 0.000 0.840 19 L CB -0.138 41.926 42.059 0.008 0.000 0.981 19 L HN 0.230 nan 8.230 nan 0.000 0.462 20 A N 0.290 123.114 122.820 0.006 0.000 2.076 20 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 20 A C 2.565 180.141 177.584 -0.013 0.000 1.160 20 A CA 1.922 53.957 52.037 -0.003 0.000 0.653 20 A CB -0.418 18.586 19.000 0.008 0.000 0.801 20 A HN 0.424 nan 8.150 nan 0.000 0.455 21 S N -0.302 115.394 115.700 -0.007 0.000 2.357 21 S HA -0.060 4.409 4.470 -0.001 0.000 0.221 21 S C 2.078 176.670 174.600 -0.013 0.000 1.031 21 S CA 1.706 59.900 58.200 -0.010 0.000 0.982 21 S CB -0.952 62.245 63.200 -0.004 0.000 0.853 21 S HN 1.043 nan 8.310 nan 0.000 0.458 22 I N 2.059 122.624 120.570 -0.009 0.000 2.043 22 I HA 0.045 4.215 4.170 -0.001 0.000 0.231 22 I C 2.883 178.992 176.117 -0.013 0.000 1.024 22 I CA 2.521 63.815 61.300 -0.009 0.000 1.309 22 I CB -2.308 35.688 38.000 -0.005 0.000 1.030 22 I HN 0.535 nan 8.210 nan 0.000 0.389 23 G N 0.890 109.682 108.800 -0.014 0.000 2.672 23 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 23 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 23 G C 0.247 175.132 174.900 -0.024 0.000 1.238 23 G CA 1.635 46.725 45.100 -0.016 0.000 0.791 23 G HN 0.565 nan 8.290 nan 0.000 0.606 24 P HA -0.092 nan 4.420 nan 0.000 0.213 24 P C 2.204 179.482 177.300 -0.037 0.000 1.170 24 P CA 1.988 65.062 63.100 -0.043 0.000 0.902 24 P CB -0.698 30.969 31.700 -0.054 0.000 0.789 25 G N -0.226 108.557 108.800 -0.030 0.000 2.679 25 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.222 25 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.222 25 G C 1.710 176.595 174.900 -0.024 0.000 1.164 25 G CA 1.564 46.649 45.100 -0.024 0.000 0.769 25 G HN 0.203 nan 8.290 nan 0.000 0.610 26 V N 1.439 121.340 119.914 -0.021 0.000 2.237 26 V HA -0.045 4.074 4.120 -0.001 0.000 0.245 26 V C 3.050 179.129 176.094 -0.025 0.000 1.046 26 V CA 2.279 64.567 62.300 -0.020 0.000 1.007 26 V CB -1.204 30.610 31.823 -0.016 0.000 0.638 26 V HN 0.544 nan 8.190 nan 0.000 0.445 27 G N -1.147 107.636 108.800 -0.029 0.000 2.942 27 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.199 27 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.199 27 G C 1.646 176.518 174.900 -0.046 0.000 1.440 27 G CA 2.384 47.462 45.100 -0.037 0.000 0.815 27 G HN 0.593 nan 8.290 nan 0.000 0.675 28 Q N -0.540 119.223 119.800 -0.061 0.000 2.208 28 Q HA -0.281 4.058 4.340 -0.001 0.000 0.219 28 Q C 3.013 178.981 176.000 -0.054 0.000 1.027 28 Q CA 3.584 59.344 55.803 -0.071 0.000 0.925 28 Q CB -1.860 26.833 28.738 -0.076 0.000 1.006 28 Q HN 1.208 nan 8.270 nan 0.000 0.415 29 G N -0.186 108.589 108.800 -0.042 0.000 2.485 29 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.221 29 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.221 29 G C 1.873 176.755 174.900 -0.029 0.000 1.115 29 G CA 2.741 47.821 45.100 -0.032 0.000 0.751 29 G HN 1.101 nan 8.290 nan 0.000 0.567 30 T N -1.230 113.305 114.554 -0.031 0.000 2.809 30 T HA 0.291 4.641 4.350 -0.001 0.000 0.260 30 T C 2.620 177.301 174.700 -0.031 0.000 1.039 30 T CA 1.633 63.717 62.100 -0.027 0.000 1.141 30 T CB -0.470 68.383 68.868 -0.025 0.000 0.869 30 T HN 0.349 nan 8.240 nan 0.000 0.437 31 A N 2.568 125.363 122.820 -0.041 0.000 1.859 31 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 31 A C 2.908 180.467 177.584 -0.041 0.000 1.198 31 A CA 2.884 54.893 52.037 -0.047 0.000 0.629 31 A CB -1.719 17.239 19.000 -0.070 0.000 0.830 31 A HN 0.930 nan 8.150 nan 0.000 0.446 32 A N -0.766 122.028 122.820 -0.042 0.000 1.859 32 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 32 A C 2.596 180.164 177.584 -0.026 0.000 1.209 32 A CA 2.728 54.745 52.037 -0.034 0.000 0.639 32 A CB -1.751 17.229 19.000 -0.033 0.000 0.835 32 A HN 1.079 nan 8.150 nan 0.000 0.450 33 G N -1.917 106.868 108.800 -0.024 0.000 2.513 33 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.219 33 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.219 33 G C 1.722 176.611 174.900 -0.018 0.000 1.160 33 G CA 2.501 47.590 45.100 -0.019 0.000 0.767 33 G HN 1.012 nan 8.290 nan 0.000 0.571 34 Q N -0.129 119.659 119.800 -0.020 0.000 2.291 34 Q HA 0.446 4.786 4.340 -0.001 0.000 0.205 34 Q C 2.688 178.678 176.000 -0.017 0.000 0.970 34 Q CA 1.982 57.774 55.803 -0.018 0.000 0.876 34 Q CB -0.534 28.193 28.738 -0.018 0.000 0.935 34 Q HN 0.764 nan 8.270 nan 0.000 0.455 35 A N -0.383 122.425 122.820 -0.020 0.000 1.878 35 A HA 0.128 4.447 4.320 -0.001 0.000 0.213 35 A C 2.474 180.048 177.584 -0.015 0.000 1.192 35 A CA 1.279 53.304 52.037 -0.019 0.000 0.619 35 A CB -0.595 18.390 19.000 -0.024 0.000 0.837 35 A HN 0.729 nan 8.150 nan 0.000 0.446 36 V N 0.475 120.380 119.914 -0.016 0.000 2.392 36 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 36 V C 2.814 178.901 176.094 -0.011 0.000 1.059 36 V CA 3.174 65.466 62.300 -0.013 0.000 1.051 36 V CB -0.701 31.114 31.823 -0.013 0.000 0.658 36 V HN 0.751 nan 8.190 nan 0.000 0.455 37 E N -0.459 119.735 120.200 -0.011 0.000 2.046 37 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 37 E C 2.238 178.833 176.600 -0.008 0.000 0.982 37 E CA 1.405 57.799 56.400 -0.009 0.000 0.800 37 E CB -1.655 28.040 29.700 -0.009 0.000 0.756 37 E HN 0.724 nan 8.360 nan 0.000 0.449 38 G N 0.916 109.711 108.800 -0.009 0.000 2.513 38 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 38 G HA3 -0.244 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 1.371 46.467 45.100 -0.008 0.000 0.767 38 G HN 0.418 nan 8.290 nan 0.000 0.571 39 I N 2.104 122.669 120.570 -0.008 0.000 2.226 39 I HA -0.122 4.047 4.170 -0.001 0.000 0.245 39 I C 3.272 179.386 176.117 -0.006 0.000 1.100 39 I CA 0.740 62.036 61.300 -0.007 0.000 1.374 39 I CB -1.503 36.492 38.000 -0.008 0.000 1.057 39 I HN 0.267 nan 8.210 nan 0.000 0.413 40 A N 0.653 123.470 122.820 -0.006 0.000 1.917 40 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 40 A C 2.584 180.165 177.584 -0.005 0.000 1.182 40 A CA 2.173 54.207 52.037 -0.005 0.000 0.633 40 A CB -0.684 18.313 19.000 -0.006 0.000 0.819 40 A HN 0.375 nan 8.150 nan 0.000 0.448 41 R N -0.994 119.503 120.500 -0.005 0.000 2.070 41 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 41 R C 0.112 176.410 176.300 -0.003 0.000 1.147 41 R CA 1.519 57.616 56.100 -0.004 0.000 0.924 41 R CB -0.122 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 -0.325 119.473 119.800 -0.004 0.000 2.506 42 Q HA 0.221 4.560 4.340 -0.001 0.000 0.242 42 Q C -2.140 173.858 176.000 -0.003 0.000 1.060 42 Q CA -1.610 54.191 55.803 -0.003 0.000 0.826 42 Q CB 1.984 30.720 28.738 -0.003 0.000 1.169 42 Q HN 0.206 nan 8.270 nan 0.000 0.521 43 P HA -0.112 nan 4.420 nan 0.000 0.226 43 P C 0.827 178.126 177.300 -0.003 0.000 1.153 43 P CA 1.067 64.165 63.100 -0.003 0.000 0.777 43 P CB 0.430 32.128 31.700 -0.003 0.000 0.794 44 E N -0.256 119.943 120.200 -0.002 0.000 2.481 44 E HA 0.169 4.518 4.350 -0.001 0.000 0.195 44 E C 1.856 178.455 176.600 -0.002 0.000 1.047 44 E CA 0.911 57.310 56.400 -0.002 0.000 0.867 44 E CB -1.140 28.559 29.700 -0.001 0.000 0.858 44 E HN 0.288 nan 8.360 nan 0.000 0.513 45 A N 0.271 123.090 122.820 -0.002 0.000 2.238 45 A HA 0.206 4.525 4.320 -0.001 0.000 0.210 45 A C 1.244 178.826 177.584 -0.003 0.000 1.179 45 A CA 0.379 52.415 52.037 -0.002 0.000 0.827 45 A CB -0.034 18.964 19.000 -0.002 0.000 0.856 45 A HN 0.496 nan 8.150 nan 0.000 0.488 46 E N -0.592 119.606 120.200 -0.004 0.000 2.508 46 E HA 0.209 4.559 4.350 -0.001 0.000 0.266 46 E C 1.384 177.982 176.600 -0.004 0.000 1.010 46 E CA 0.928 57.326 56.400 -0.004 0.000 0.955 46 E CB 0.105 29.802 29.700 -0.004 0.000 0.946 46 E HN 0.629 nan 8.360 nan 0.000 0.454 47 G N 3.014 111.811 108.800 -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 1.331 176.229 174.900 -0.003 0.000 1.404 47 G CA 1.421 46.519 45.100 -0.004 0.000 0.905 47 G HN 0.810 nan 8.290 nan 0.000 0.589 48 K N 0.114 120.513 120.400 -0.002 0.000 2.228 48 K HA 0.270 4.590 4.320 -0.001 0.000 0.205 48 K C 3.477 180.075 176.600 -0.003 0.000 1.045 48 K CA 3.693 59.980 56.287 -0.001 0.000 0.931 48 K CB -1.263 31.237 32.500 -0.000 0.000 0.727 48 K HN 2.062 nan 8.250 nan 0.000 0.458 49 I N 0.892 121.459 120.570 -0.006 0.000 2.201 49 I HA 0.007 4.176 4.170 -0.001 0.000 0.233 49 I C 2.581 178.690 176.117 -0.013 0.000 1.067 49 I CA 1.712 63.006 61.300 -0.010 0.000 1.354 49 I CB -1.163 36.831 38.000 -0.011 0.000 1.108 49 I HN 0.476 nan 8.210 nan 0.000 0.411 50 R N 0.723 121.216 120.500 -0.013 0.000 2.134 50 R HA -0.220 4.119 4.340 -0.001 0.000 0.248 50 R C 2.482 178.773 176.300 -0.015 0.000 1.143 50 R CA 1.752 57.843 56.100 -0.015 0.000 0.957 50 R CB -1.159 29.134 30.300 -0.012 0.000 0.867 50 R HN 0.751 nan 8.270 nan 0.000 0.441 51 G N -0.291 108.504 108.800 -0.008 0.000 2.550 51 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.222 51 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.222 51 G C 1.230 176.127 174.900 -0.005 0.000 1.113 51 G CA 1.731 46.830 45.100 -0.002 0.000 0.748 51 G HN 0.370 nan 8.290 nan 0.000 0.585 52 T N 0.437 114.983 114.554 -0.013 0.000 2.953 52 T HA 0.092 4.442 4.350 -0.001 0.000 0.247 52 T C 2.260 176.927 174.700 -0.054 0.000 1.029 52 T CA 0.601 62.687 62.100 -0.022 0.000 1.144 52 T CB -0.240 68.617 68.868 -0.018 0.000 0.870 52 T HN 0.210 nan 8.240 nan 0.000 0.446 53 L N 1.335 122.528 121.223 -0.050 0.000 1.976 53 L HA -0.193 4.147 4.340 -0.001 0.000 0.223 53 L C 2.285 179.104 176.870 -0.084 0.000 1.081 53 L CA 1.824 56.624 54.840 -0.066 0.000 0.784 53 L CB -0.600 41.431 42.059 -0.046 0.000 0.896 53 L HN 0.203 nan 8.230 nan 0.000 0.438 54 L N -0.816 120.372 121.223 -0.057 0.000 1.990 54 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 54 L C 2.650 179.478 176.870 -0.070 0.000 1.072 54 L CA 1.581 56.389 54.840 -0.052 0.000 0.755 54 L CB -0.890 41.155 42.059 -0.023 0.000 0.889 54 L HN 0.480 nan 8.230 nan 0.000 0.432 55 L N -0.487 120.705 121.223 -0.051 0.000 1.997 55 L HA -0.276 4.064 4.340 -0.001 0.000 0.216 55 L C 2.533 179.259 176.870 -0.239 0.000 1.074 55 L CA 2.329 57.148 54.840 -0.034 0.000 0.763 55 L CB -0.672 41.396 42.059 0.016 0.000 0.890 55 L HN 0.169 nan 8.230 nan 0.000 0.434 56 S N -0.356 115.152 115.700 -0.320 0.000 2.336 56 S HA -0.142 4.327 4.470 -0.001 0.000 0.214 56 S C 1.842 176.125 174.600 -0.527 0.000 1.032 56 S CA 1.324 59.180 58.200 -0.573 0.000 1.001 56 S CB -0.771 62.242 63.200 -0.312 0.000 0.953 56 S HN 0.377 nan 8.310 nan 0.000 0.430 57 L N 1.922 122.982 121.223 -0.273 0.000 2.230 57 L HA -0.280 4.060 4.340 -0.001 0.000 0.217 57 L C 2.402 179.178 176.870 -0.157 0.000 1.090 57 L CA 1.637 56.369 54.840 -0.179 0.000 0.771 57 L CB -1.223 40.772 42.059 -0.107 0.000 0.892 57 L HN 0.351 nan 8.230 nan 0.000 0.438 58 A N 0.303 123.024 122.820 -0.164 0.000 1.836 58 A HA -0.228 4.092 4.320 -0.001 0.000 0.215 58 A C 1.655 179.225 177.584 -0.023 0.000 1.214 58 A CA 2.021 54.032 52.037 -0.044 0.000 0.636 58 A CB -1.191 17.854 19.000 0.075 0.000 0.847 58 A HN 0.485 nan 8.150 nan 0.000 0.451 59 F N -1.678 118.258 119.950 -0.023 0.000 2.696 59 F HA 0.554 5.080 4.527 -0.000 0.000 0.296 59 F C 1.895 177.648 175.800 -0.077 0.000 1.181 59 F CA 0.405 58.377 58.000 -0.045 0.000 1.411 59 F CB -0.933 38.057 39.000 -0.016 0.000 1.014 59 F HN 0.251 nan 8.300 nan 0.000 0.512 60 M N -0.198 119.315 119.600 -0.146 0.000 2.171 60 M HA 0.031 4.510 4.480 -0.001 0.000 0.260 60 M C 2.172 178.420 176.300 -0.088 0.000 1.087 60 M CA 1.690 56.925 55.300 -0.108 0.000 1.154 60 M CB -1.081 31.444 32.600 -0.126 0.000 1.331 60 M HN 0.214 nan 8.290 nan 0.000 0.431 61 E N 0.846 121.004 120.200 -0.071 0.000 2.333 61 E HA -0.107 4.242 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 1.368 57.738 56.400 -0.051 0.000 0.841 61 E CB -0.404 29.280 29.700 -0.026 0.000 0.757 61 E HN 0.768 nan 8.360 nan 0.000 0.508 62 A N 1.178 123.961 122.820 -0.062 0.000 1.841 62 A HA -0.169 4.150 4.320 -0.001 0.000 0.214 62 A C 1.987 179.239 177.584 -0.553 0.000 1.195 62 A CA 1.402 53.375 52.037 -0.107 0.000 0.611 62 A CB -0.526 18.493 19.000 0.033 0.000 0.835 62 A HN 0.260 nan 8.150 nan 0.000 0.443 63 L N -0.139 120.633 121.223 -0.752 0.000 2.675 63 L HA 0.147 4.487 4.340 -0.001 0.000 0.239 63 L C 1.572 178.196 176.870 -0.410 0.000 1.151 63 L CA 1.666 55.852 54.840 -1.089 0.000 0.905 63 L CB -1.878 39.785 42.059 -0.661 0.000 1.057 63 L HN 0.406 nan 8.230 nan 0.000 0.435 64 T N -2.475 111.942 114.554 -0.229 0.000 3.033 64 T HA 0.095 4.445 4.350 -0.001 0.000 0.248 64 T C 1.793 176.489 174.700 -0.006 0.000 1.040 64 T CA 0.773 62.825 62.100 -0.080 0.000 1.133 64 T CB -0.573 68.265 68.868 -0.051 0.000 0.895 64 T HN 0.487 nan 8.240 nan 0.000 0.465 65 I N -1.738 118.840 120.570 0.013 0.000 2.394 65 I HA -0.027 4.142 4.170 -0.001 0.000 0.251 65 I C 2.273 178.518 176.117 0.214 0.000 1.136 65 I CA 0.949 62.311 61.300 0.104 0.000 1.425 65 I CB -0.893 37.176 38.000 0.116 0.000 1.079 65 I HN -0.045 nan 8.210 nan 0.000 0.425 66 Y N 2.643 122.959 120.300 0.028 0.000 2.132 66 Y HA -0.208 4.341 4.550 -0.000 0.000 0.280 66 Y C 2.780 178.692 175.900 0.020 0.000 1.193 66 Y CA 1.171 59.285 58.100 0.023 0.000 1.157 66 Y CB -1.616 36.857 38.460 0.023 0.000 0.966 66 Y HN 0.305 nan 8.280 nan 0.000 0.511 67 G N -0.662 108.256 108.800 0.197 0.000 2.424 67 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.214 67 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.214 67 G C 1.717 176.668 174.900 0.085 0.000 1.202 67 G CA 0.733 45.898 45.100 0.109 0.000 0.793 67 G HN 0.354 nan 8.290 nan 0.000 0.534 68 L N 0.918 122.189 121.223 0.081 0.000 2.089 68 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 68 L C 2.818 179.734 176.870 0.077 0.000 1.079 68 L CA 1.436 56.319 54.840 0.071 0.000 0.758 68 L CB -0.617 41.481 42.059 0.065 0.000 0.891 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 V N -1.256 118.711 119.914 0.088 0.000 2.237 69 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 69 V C 2.378 178.507 176.094 0.058 0.000 1.046 69 V CA 1.843 64.186 62.300 0.073 0.000 1.007 69 V CB -0.241 31.622 31.823 0.067 0.000 0.638 69 V HN 0.335 nan 8.190 nan 0.000 0.445 70 V N 0.134 120.080 119.914 0.054 0.000 2.970 70 V HA -0.119 4.000 4.120 -0.001 0.000 0.260 70 V C 2.478 178.590 176.094 0.030 0.000 1.100 70 V CA 1.325 63.647 62.300 0.036 0.000 1.122 70 V CB -0.962 30.881 31.823 0.034 0.000 0.721 70 V HN 0.542 nan 8.190 nan 0.000 0.483 71 A N 0.406 123.249 122.820 0.040 0.000 1.873 71 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 71 A C 2.134 179.731 177.584 0.022 0.000 1.186 71 A CA 1.662 53.715 52.037 0.027 0.000 0.616 71 A CB -0.364 18.659 19.000 0.039 0.000 0.823 71 A HN 0.511 nan 8.150 nan 0.000 0.442 72 L N -1.205 120.056 121.223 0.063 0.000 2.307 72 L HA 0.053 4.392 4.340 -0.001 0.000 0.211 72 L C 2.866 179.794 176.870 0.096 0.000 1.099 72 L CA 0.654 55.564 54.840 0.118 0.000 0.816 72 L CB -0.400 41.774 42.059 0.190 0.000 0.952 72 L HN 0.382 nan 8.230 nan 0.000 0.455 73 A N 0.550 123.407 122.820 0.062 0.000 2.015 73 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 73 A C 2.410 180.004 177.584 0.016 0.000 1.163 73 A CA 1.805 53.870 52.037 0.046 0.000 0.646 73 A CB -0.863 18.157 19.000 0.032 0.000 0.806 73 A HN 0.288 nan 8.150 nan 0.000 0.448 74 L N -1.632 119.587 121.223 -0.008 0.000 2.270 74 L HA 0.330 4.669 4.340 -0.001 0.000 0.210 74 L C 2.467 179.285 176.870 -0.087 0.000 1.104 74 L CA 1.908 56.727 54.840 -0.035 0.000 0.804 74 L CB -1.358 40.680 42.059 -0.034 0.000 0.937 74 L HN 0.472 nan 8.230 nan 0.000 0.450 75 L N -1.635 119.502 121.223 -0.144 0.000 2.062 75 L HA 0.184 4.524 4.340 -0.001 0.000 0.202 75 L C 2.010 178.604 176.870 -0.461 0.000 1.079 75 L CA 2.136 56.749 54.840 -0.378 0.000 0.755 75 L CB -0.432 41.308 42.059 -0.532 0.000 0.913 75 L HN 0.332 nan 8.230 nan 0.000 0.445 76 F N -1.043 118.910 119.950 0.005 0.000 2.678 76 F HA 0.430 4.957 4.527 -0.001 0.000 0.305 76 F C 1.574 177.376 175.800 0.003 0.000 1.090 76 F CA 0.356 58.359 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 0.136 nan 8.300 nan 0.000 0.576 77 A N -0.463 122.430 122.820 0.121 0.000 2.571 77 A HA 0.296 4.616 4.320 -0.001 0.000 0.274 77 A C 0.890 178.494 177.584 0.033 0.000 1.196 77 A CA 0.228 52.310 52.037 0.075 0.000 0.957 77 A CB -1.498 17.541 19.000 0.065 0.000 1.150 77 A HN 0.207 nan 8.150 nan 0.000 0.539 78 N N 2.113 120.819 118.700 0.009 0.000 2.293 78 N HA 0.388 5.127 4.740 -0.001 0.000 0.253 78 N C -1.627 173.883 175.510 -0.000 0.000 1.248 78 N CA 0.424 53.468 53.050 -0.011 0.000 0.845 78 N CB -0.531 37.934 38.487 -0.037 0.000 1.073 78 N HN 0.450 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 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726