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_B 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 0.117 nan 4.420 nan 0.000 0.222 3 P C 2.001 179.296 177.300 -0.009 0.000 1.147 3 P CA 2.344 65.439 63.100 -0.008 0.000 0.790 3 P CB -0.678 31.019 31.700 -0.005 0.000 0.780 4 L N -0.784 120.435 121.223 -0.007 0.000 1.994 4 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 4 L C 2.666 179.530 176.870 -0.010 0.000 1.071 4 L CA 2.316 57.151 54.840 -0.008 0.000 0.745 4 L CB -2.203 39.853 42.059 -0.006 0.000 0.892 4 L HN -0.090 nan 8.230 nan 0.000 0.431 5 I N -0.093 120.471 120.570 -0.010 0.000 2.368 5 I HA 0.177 4.347 4.170 -0.001 0.000 0.238 5 I C 2.962 179.071 176.117 -0.014 0.000 1.076 5 I CA 1.289 62.582 61.300 -0.011 0.000 1.397 5 I CB -1.012 36.983 38.000 -0.009 0.000 1.141 5 I HN 0.220 nan 8.210 nan 0.000 0.430 6 A N 0.731 123.543 122.820 -0.014 0.000 2.024 6 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 6 A C 2.378 179.948 177.584 -0.023 0.000 1.164 6 A CA 2.004 54.031 52.037 -0.017 0.000 0.643 6 A CB -1.061 17.931 19.000 -0.014 0.000 0.806 6 A HN 0.433 nan 8.150 nan 0.000 0.451 7 A N -0.024 122.782 122.820 -0.023 0.000 1.819 7 A HA 0.224 4.543 4.320 -0.001 0.000 0.215 7 A C 2.558 180.122 177.584 -0.034 0.000 1.226 7 A CA 2.089 54.108 52.037 -0.031 0.000 0.608 7 A CB -1.508 17.477 19.000 -0.024 0.000 0.877 7 A HN 1.258 nan 8.150 nan 0.000 0.452 8 A N -0.565 122.239 122.820 -0.027 0.000 1.954 8 A HA -0.274 4.045 4.320 -0.001 0.000 0.222 8 A C 2.495 180.063 177.584 -0.027 0.000 1.199 8 A CA 3.018 55.039 52.037 -0.025 0.000 0.657 8 A CB -1.350 17.639 19.000 -0.018 0.000 0.823 8 A HN 0.846 nan 8.150 nan 0.000 0.463 9 S N -0.417 115.269 115.700 -0.024 0.000 2.365 9 S HA -0.219 4.250 4.470 -0.001 0.000 0.221 9 S C 2.089 176.671 174.600 -0.031 0.000 1.037 9 S CA 3.151 61.337 58.200 -0.023 0.000 1.060 9 S CB -1.176 62.012 63.200 -0.020 0.000 0.974 9 S HN 1.288 nan 8.310 nan 0.000 0.427 10 V N 0.724 120.615 119.914 -0.039 0.000 2.439 10 V HA -0.139 3.980 4.120 -0.001 0.000 0.253 10 V C 2.281 178.337 176.094 -0.063 0.000 1.074 10 V CA 1.811 64.080 62.300 -0.051 0.000 1.076 10 V CB -1.064 30.718 31.823 -0.067 0.000 0.664 10 V HN 0.512 nan 8.190 nan 0.000 0.461 11 I N 1.194 121.726 120.570 -0.062 0.000 2.094 11 I HA -0.128 4.042 4.170 -0.001 0.000 0.234 11 I C 2.981 179.072 176.117 -0.042 0.000 1.063 11 I CA 1.994 63.256 61.300 -0.063 0.000 1.328 11 I CB -1.650 36.317 38.000 -0.055 0.000 1.058 11 I HN 0.418 nan 8.210 nan 0.000 0.400 12 A N 1.169 123.971 122.820 -0.030 0.000 1.859 12 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 12 A C 2.530 180.102 177.584 -0.019 0.000 1.242 12 A CA 3.191 55.215 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 0.497 nan 8.150 nan 0.000 0.455 13 A N -0.967 121.841 122.820 -0.020 0.000 1.997 13 A HA -0.000 4.319 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 2.430 54.458 52.037 -0.015 0.000 0.645 13 A CB -1.620 17.371 19.000 -0.016 0.000 0.813 13 A HN 1.032 nan 8.150 nan 0.000 0.454 14 G N -0.362 108.421 108.800 -0.029 0.000 2.587 14 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.217 14 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.217 14 G C 1.663 176.554 174.900 -0.016 0.000 1.240 14 G CA 2.497 47.578 45.100 -0.032 0.000 0.794 14 G HN 1.248 nan 8.290 nan 0.000 0.580 15 L N 0.294 121.507 121.223 -0.017 0.000 2.275 15 L HA 0.603 4.942 4.340 -0.001 0.000 0.215 15 L C 2.800 179.669 176.870 -0.001 0.000 1.119 15 L CA 2.161 56.997 54.840 -0.006 0.000 0.790 15 L CB -1.570 40.484 42.059 -0.008 0.000 0.919 15 L HN 0.603 nan 8.230 nan 0.000 0.443 16 A N -0.858 121.961 122.820 -0.003 0.000 2.223 16 A HA 0.414 4.733 4.320 -0.001 0.000 0.222 16 A C 0.996 178.584 177.584 0.006 0.000 1.317 16 A CA 0.874 52.911 52.037 0.001 0.000 0.985 16 A CB -0.685 18.314 19.000 -0.001 0.000 0.858 16 A HN 0.766 nan 8.150 nan 0.000 0.496 17 V N -0.471 119.448 119.914 0.009 0.000 2.727 17 V HA 0.293 4.412 4.120 -0.001 0.000 0.336 17 V C 1.181 177.284 176.094 0.016 0.000 1.228 17 V CA 0.436 62.746 62.300 0.017 0.000 1.270 17 V CB 0.566 32.403 31.823 0.024 0.000 1.486 17 V HN 0.494 nan 8.190 nan 0.000 0.638 18 G N -0.280 108.527 108.800 0.011 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 0.862 175.765 174.900 0.005 0.000 1.053 18 G CA 0.017 45.122 45.100 0.008 0.000 0.803 18 G HN 0.481 nan 8.290 nan 0.000 0.528 19 L N 0.061 121.288 121.223 0.007 0.000 2.375 19 L HA 0.154 4.493 4.340 -0.001 0.000 0.215 19 L C 2.946 179.817 176.870 0.002 0.000 1.108 19 L CA 0.774 55.617 54.840 0.004 0.000 0.830 19 L CB -0.210 41.853 42.059 0.007 0.000 0.959 19 L HN 0.230 nan 8.230 nan 0.000 0.457 20 A N 0.276 123.098 122.820 0.005 0.000 2.076 20 A HA -0.216 4.103 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 1.915 53.949 52.037 -0.004 0.000 0.653 20 A CB -0.425 18.578 19.000 0.006 0.000 0.801 20 A HN 0.426 nan 8.150 nan 0.000 0.455 21 S N -0.291 115.405 115.700 -0.008 0.000 2.357 21 S HA -0.065 4.404 4.470 -0.001 0.000 0.221 21 S C 2.076 176.668 174.600 -0.014 0.000 1.031 21 S CA 1.743 59.936 58.200 -0.011 0.000 0.982 21 S CB -0.961 62.236 63.200 -0.005 0.000 0.853 21 S HN 1.047 nan 8.310 nan 0.000 0.458 22 I N 2.042 122.606 120.570 -0.010 0.000 2.043 22 I HA 0.039 4.208 4.170 -0.001 0.000 0.231 22 I C 2.882 178.991 176.117 -0.014 0.000 1.024 22 I CA 2.538 63.832 61.300 -0.009 0.000 1.309 22 I CB -2.301 35.696 38.000 -0.005 0.000 1.030 22 I HN 0.534 nan 8.210 nan 0.000 0.389 23 G N 0.882 109.673 108.800 -0.014 0.000 2.672 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 23 G C 0.249 175.134 174.900 -0.024 0.000 1.238 23 G CA 1.632 46.722 45.100 -0.017 0.000 0.791 23 G HN 0.568 nan 8.290 nan 0.000 0.606 24 P HA -0.090 nan 4.420 nan 0.000 0.213 24 P C 2.210 179.488 177.300 -0.037 0.000 1.170 24 P CA 1.984 65.058 63.100 -0.043 0.000 0.902 24 P CB -0.705 30.962 31.700 -0.054 0.000 0.789 25 G N -0.221 108.561 108.800 -0.030 0.000 2.679 25 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.222 25 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.222 25 G C 1.713 176.599 174.900 -0.024 0.000 1.164 25 G CA 1.604 46.689 45.100 -0.024 0.000 0.769 25 G HN 0.207 nan 8.290 nan 0.000 0.610 26 V N 1.438 121.339 119.914 -0.021 0.000 2.237 26 V HA -0.043 4.077 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 2.292 64.580 62.300 -0.020 0.000 1.007 26 V CB -1.197 30.617 31.823 -0.016 0.000 0.638 26 V HN 0.550 nan 8.190 nan 0.000 0.445 27 G N -1.145 107.638 108.800 -0.029 0.000 2.942 27 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.199 27 G HA3 -0.351 3.608 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 2.375 47.453 45.100 -0.036 0.000 0.815 27 G HN 0.592 nan 8.290 nan 0.000 0.675 28 Q N -0.529 119.235 119.800 -0.060 0.000 2.208 28 Q HA -0.279 4.060 4.340 -0.001 0.000 0.219 28 Q C 3.014 178.983 176.000 -0.052 0.000 1.027 28 Q CA 3.580 59.341 55.803 -0.070 0.000 0.925 28 Q CB -1.857 26.836 28.738 -0.075 0.000 1.006 28 Q HN 1.201 nan 8.270 nan 0.000 0.415 29 G N -0.166 108.610 108.800 -0.041 0.000 2.485 29 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.221 29 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.221 29 G C 1.878 176.761 174.900 -0.029 0.000 1.115 29 G CA 2.769 47.850 45.100 -0.032 0.000 0.751 29 G HN 1.100 nan 8.290 nan 0.000 0.567 30 T N -1.143 113.393 114.554 -0.030 0.000 2.809 30 T HA 0.275 4.624 4.350 -0.001 0.000 0.260 30 T C 2.625 177.307 174.700 -0.031 0.000 1.039 30 T CA 1.680 63.764 62.100 -0.027 0.000 1.141 30 T CB -0.498 68.355 68.868 -0.025 0.000 0.869 30 T HN 0.356 nan 8.240 nan 0.000 0.437 31 A N 2.510 125.306 122.820 -0.041 0.000 1.859 31 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 31 A C 2.904 180.463 177.584 -0.041 0.000 1.198 31 A CA 2.829 54.838 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 0.922 nan 8.150 nan 0.000 0.446 32 A N -0.717 122.078 122.820 -0.042 0.000 1.859 32 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 32 A C 2.588 180.157 177.584 -0.026 0.000 1.209 32 A CA 2.654 54.671 52.037 -0.034 0.000 0.639 32 A CB -1.740 17.241 19.000 -0.032 0.000 0.835 32 A HN 1.044 nan 8.150 nan 0.000 0.450 33 G N -1.884 106.901 108.800 -0.024 0.000 2.529 33 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 33 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 33 G C 1.728 176.618 174.900 -0.018 0.000 1.177 33 G CA 2.540 47.629 45.100 -0.019 0.000 0.773 33 G HN 1.004 nan 8.290 nan 0.000 0.573 34 Q N -0.127 119.661 119.800 -0.020 0.000 2.291 34 Q HA 0.430 4.770 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 2.020 57.813 55.803 -0.017 0.000 0.876 34 Q CB -0.551 28.176 28.738 -0.018 0.000 0.935 34 Q HN 0.774 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 0.134 4.454 4.320 -0.001 0.000 0.213 35 A C 2.478 180.052 177.584 -0.015 0.000 1.192 35 A CA 1.272 53.298 52.037 -0.019 0.000 0.619 35 A CB -0.563 18.422 19.000 -0.023 0.000 0.837 35 A HN 0.728 nan 8.150 nan 0.000 0.446 36 V N 0.467 120.372 119.914 -0.016 0.000 2.392 36 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 36 V C 2.809 178.897 176.094 -0.011 0.000 1.059 36 V CA 3.164 65.456 62.300 -0.013 0.000 1.051 36 V CB -0.693 31.122 31.823 -0.013 0.000 0.658 36 V HN 0.749 nan 8.190 nan 0.000 0.455 37 E N -0.426 119.768 120.200 -0.011 0.000 2.046 37 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 37 E C 2.242 178.837 176.600 -0.008 0.000 0.982 37 E CA 1.433 57.828 56.400 -0.009 0.000 0.800 37 E CB -1.678 28.017 29.700 -0.009 0.000 0.756 37 E HN 0.726 nan 8.360 nan 0.000 0.449 38 G N 0.919 109.714 108.800 -0.009 0.000 2.513 38 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 38 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 38 G C 1.666 176.562 174.900 -0.007 0.000 1.160 38 G CA 1.385 46.481 45.100 -0.008 0.000 0.767 38 G HN 0.420 nan 8.290 nan 0.000 0.571 39 I N 2.098 122.663 120.570 -0.008 0.000 2.226 39 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 39 I C 3.276 179.389 176.117 -0.006 0.000 1.100 39 I CA 0.758 62.053 61.300 -0.007 0.000 1.374 39 I CB -1.509 36.486 38.000 -0.008 0.000 1.057 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 A N 0.663 123.479 122.820 -0.006 0.000 1.917 40 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 40 A C 2.583 180.165 177.584 -0.005 0.000 1.182 40 A CA 2.176 54.210 52.037 -0.005 0.000 0.633 40 A CB -0.682 18.314 19.000 -0.006 0.000 0.819 40 A HN 0.375 nan 8.150 nan 0.000 0.448 41 R N -1.013 119.484 120.500 -0.005 0.000 2.070 41 R HA -0.069 4.271 4.340 -0.001 0.000 0.227 41 R C 0.119 176.417 176.300 -0.003 0.000 1.147 41 R CA 1.502 57.600 56.100 -0.004 0.000 0.924 41 R CB -0.117 30.180 30.300 -0.004 0.000 0.827 41 R HN 0.485 nan 8.270 nan 0.000 0.431 42 Q N -0.313 119.485 119.800 -0.004 0.000 2.560 42 Q HA 0.221 4.561 4.340 -0.001 0.000 0.238 42 Q C -2.145 173.853 176.000 -0.003 0.000 1.079 42 Q CA -1.600 54.202 55.803 -0.003 0.000 0.866 42 Q CB 1.983 30.720 28.738 -0.003 0.000 1.153 42 Q HN 0.205 nan 8.270 nan 0.000 0.530 43 P HA -0.104 nan 4.420 nan 0.000 0.230 43 P C 0.800 178.099 177.300 -0.003 0.000 1.158 43 P CA 1.028 64.126 63.100 -0.003 0.000 0.769 43 P CB 0.431 32.129 31.700 -0.003 0.000 0.807 44 E N -0.299 119.899 120.200 -0.002 0.000 2.481 44 E HA 0.197 4.546 4.350 -0.001 0.000 0.195 44 E C 1.841 178.440 176.600 -0.002 0.000 1.047 44 E CA 0.869 57.267 56.400 -0.002 0.000 0.867 44 E CB -1.087 28.613 29.700 -0.001 0.000 0.858 44 E HN 0.282 nan 8.360 nan 0.000 0.513 45 A N 0.266 123.084 122.820 -0.002 0.000 2.238 45 A HA 0.209 4.529 4.320 -0.001 0.000 0.210 45 A C 1.245 178.827 177.584 -0.003 0.000 1.179 45 A CA 0.384 52.420 52.037 -0.002 0.000 0.827 45 A CB -0.029 18.969 19.000 -0.002 0.000 0.856 45 A HN 0.494 nan 8.150 nan 0.000 0.488 46 E N -0.610 119.587 120.200 -0.004 0.000 2.508 46 E HA 0.198 4.547 4.350 -0.001 0.000 0.266 46 E C 1.393 177.991 176.600 -0.004 0.000 1.010 46 E CA 0.940 57.337 56.400 -0.005 0.000 0.955 46 E CB 0.096 29.794 29.700 -0.004 0.000 0.946 46 E HN 0.639 nan 8.360 nan 0.000 0.454 47 G N 2.971 111.769 108.800 -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 1.334 176.232 174.900 -0.003 0.000 1.404 47 G CA 1.455 46.553 45.100 -0.004 0.000 0.905 47 G HN 0.815 nan 8.290 nan 0.000 0.589 48 K N 0.101 120.500 120.400 -0.002 0.000 2.228 48 K HA 0.269 4.588 4.320 -0.001 0.000 0.205 48 K C 3.481 180.079 176.600 -0.003 0.000 1.045 48 K CA 3.687 59.973 56.287 -0.001 0.000 0.931 48 K CB -1.263 31.237 32.500 -0.001 0.000 0.727 48 K HN 2.058 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 0.003 4.172 4.170 -0.001 0.000 0.233 49 I C 2.582 178.691 176.117 -0.013 0.000 1.067 49 I CA 1.726 63.020 61.300 -0.010 0.000 1.354 49 I CB -1.164 36.830 38.000 -0.011 0.000 1.108 49 I HN 0.478 nan 8.210 nan 0.000 0.411 50 R N 0.716 121.208 120.500 -0.013 0.000 2.134 50 R HA -0.221 4.119 4.340 -0.001 0.000 0.248 50 R C 2.485 178.775 176.300 -0.015 0.000 1.143 50 R CA 1.755 57.845 56.100 -0.016 0.000 0.957 50 R CB -1.161 29.132 30.300 -0.012 0.000 0.867 50 R HN 0.751 nan 8.270 nan 0.000 0.441 51 G N -0.281 108.515 108.800 -0.008 0.000 2.550 51 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.222 51 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.222 51 G C 1.233 176.130 174.900 -0.005 0.000 1.113 51 G CA 1.735 46.834 45.100 -0.003 0.000 0.748 51 G HN 0.372 nan 8.290 nan 0.000 0.585 52 T N 0.445 114.991 114.554 -0.013 0.000 2.953 52 T HA 0.093 4.442 4.350 -0.001 0.000 0.247 52 T C 2.259 176.926 174.700 -0.054 0.000 1.029 52 T CA 0.606 62.693 62.100 -0.023 0.000 1.144 52 T CB -0.246 68.611 68.868 -0.018 0.000 0.870 52 T HN 0.211 nan 8.240 nan 0.000 0.446 53 L N 1.356 122.549 121.223 -0.050 0.000 1.976 53 L HA -0.193 4.147 4.340 -0.001 0.000 0.223 53 L C 2.292 179.112 176.870 -0.084 0.000 1.081 53 L CA 1.828 56.628 54.840 -0.066 0.000 0.784 53 L CB -0.610 41.421 42.059 -0.046 0.000 0.896 53 L HN 0.200 nan 8.230 nan 0.000 0.438 54 L N -0.788 120.400 121.223 -0.058 0.000 2.013 54 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 54 L C 2.652 179.478 176.870 -0.073 0.000 1.073 54 L CA 1.579 56.386 54.840 -0.054 0.000 0.753 54 L CB -0.896 41.149 42.059 -0.024 0.000 0.890 54 L HN 0.486 nan 8.230 nan 0.000 0.432 55 L N -0.501 120.688 121.223 -0.056 0.000 1.997 55 L HA -0.268 4.071 4.340 -0.001 0.000 0.216 55 L C 2.532 179.251 176.870 -0.253 0.000 1.074 55 L CA 2.313 57.128 54.840 -0.041 0.000 0.763 55 L CB -0.681 41.386 42.059 0.012 0.000 0.890 55 L HN 0.168 nan 8.230 nan 0.000 0.434 56 S N -0.308 115.194 115.700 -0.329 0.000 2.336 56 S HA -0.149 4.320 4.470 -0.001 0.000 0.214 56 S C 1.840 176.117 174.600 -0.538 0.000 1.032 56 S CA 1.333 59.183 58.200 -0.584 0.000 1.001 56 S CB -0.800 62.212 63.200 -0.313 0.000 0.953 56 S HN 0.379 nan 8.310 nan 0.000 0.430 57 L N 1.905 122.961 121.223 -0.278 0.000 2.256 57 L HA -0.284 4.055 4.340 -0.001 0.000 0.218 57 L C 2.392 179.166 176.870 -0.160 0.000 1.089 57 L CA 1.625 56.357 54.840 -0.181 0.000 0.777 57 L CB -1.219 40.775 42.059 -0.109 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.270 122.986 122.820 -0.172 0.000 1.827 58 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 58 A C 1.652 179.221 177.584 -0.026 0.000 1.212 58 A CA 2.004 54.012 52.037 -0.049 0.000 0.624 58 A CB -1.163 17.878 19.000 0.070 0.000 0.853 58 A HN 0.484 nan 8.150 nan 0.000 0.450 59 F N -1.719 118.218 119.950 -0.022 0.000 2.701 59 F HA 0.557 5.084 4.527 -0.000 0.000 0.295 59 F C 1.887 177.641 175.800 -0.076 0.000 1.165 59 F CA 0.400 58.374 58.000 -0.044 0.000 1.399 59 F CB -0.923 38.069 39.000 -0.014 0.000 0.996 59 F HN 0.247 nan 8.300 nan 0.000 0.513 60 M N -0.202 119.315 119.600 -0.138 0.000 2.171 60 M HA 0.039 4.519 4.480 -0.001 0.000 0.260 60 M C 2.154 178.401 176.300 -0.087 0.000 1.087 60 M CA 1.664 56.901 55.300 -0.104 0.000 1.154 60 M CB -1.072 31.455 32.600 -0.122 0.000 1.331 60 M HN 0.213 nan 8.290 nan 0.000 0.431 61 E N 0.858 121.016 120.200 -0.071 0.000 2.331 61 E HA -0.091 4.258 4.350 -0.001 0.000 0.199 61 E C 2.233 178.798 176.600 -0.059 0.000 1.008 61 E CA 1.317 57.686 56.400 -0.052 0.000 0.843 61 E CB -0.380 29.304 29.700 -0.027 0.000 0.761 61 E HN 0.767 nan 8.360 nan 0.000 0.507 62 A N 1.206 123.989 122.820 -0.062 0.000 1.841 62 A HA -0.169 4.150 4.320 -0.001 0.000 0.214 62 A C 2.016 179.267 177.584 -0.555 0.000 1.195 62 A CA 1.380 53.354 52.037 -0.104 0.000 0.611 62 A CB -0.535 18.485 19.000 0.034 0.000 0.835 62 A HN 0.261 nan 8.150 nan 0.000 0.443 63 L N -0.165 120.589 121.223 -0.781 0.000 2.650 63 L HA 0.125 4.464 4.340 -0.001 0.000 0.235 63 L C 1.642 178.257 176.870 -0.426 0.000 1.149 63 L CA 1.751 55.910 54.840 -1.135 0.000 0.887 63 L CB -1.899 39.756 42.059 -0.673 0.000 1.021 63 L HN 0.412 nan 8.230 nan 0.000 0.441 64 T N -2.435 111.978 114.554 -0.236 0.000 3.033 64 T HA 0.094 4.444 4.350 -0.001 0.000 0.248 64 T C 1.797 176.490 174.700 -0.012 0.000 1.040 64 T CA 0.757 62.806 62.100 -0.085 0.000 1.133 64 T CB -0.570 68.266 68.868 -0.054 0.000 0.895 64 T HN 0.497 nan 8.240 nan 0.000 0.465 65 I N -1.781 118.792 120.570 0.005 0.000 2.394 65 I HA -0.026 4.143 4.170 -0.001 0.000 0.251 65 I C 2.274 178.516 176.117 0.209 0.000 1.136 65 I CA 0.951 62.310 61.300 0.099 0.000 1.425 65 I CB -0.902 37.166 38.000 0.113 0.000 1.079 65 I HN -0.047 nan 8.210 nan 0.000 0.425 66 Y N 2.629 122.946 120.300 0.027 0.000 2.132 66 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 66 Y C 2.769 178.681 175.900 0.020 0.000 1.193 66 Y CA 1.175 59.289 58.100 0.023 0.000 1.157 66 Y CB -1.614 36.859 38.460 0.022 0.000 0.966 66 Y HN 0.312 nan 8.280 nan 0.000 0.511 67 G N -0.736 108.181 108.800 0.196 0.000 2.424 67 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.214 67 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.214 67 G C 1.705 176.656 174.900 0.085 0.000 1.202 67 G CA 0.699 45.864 45.100 0.108 0.000 0.793 67 G HN 0.353 nan 8.290 nan 0.000 0.534 68 L N 0.955 122.226 121.223 0.080 0.000 2.137 68 L HA -0.100 4.239 4.340 -0.001 0.000 0.213 68 L C 2.805 179.721 176.870 0.077 0.000 1.085 68 L CA 1.408 56.290 54.840 0.070 0.000 0.760 68 L CB -0.604 41.494 42.059 0.065 0.000 0.893 68 L HN 0.089 nan 8.230 nan 0.000 0.434 69 V N -1.265 118.702 119.914 0.089 0.000 2.237 69 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 69 V C 2.369 178.499 176.094 0.059 0.000 1.046 69 V CA 1.837 64.181 62.300 0.074 0.000 1.007 69 V CB -0.230 31.634 31.823 0.069 0.000 0.638 69 V HN 0.331 nan 8.190 nan 0.000 0.445 70 V N 0.110 120.057 119.914 0.055 0.000 2.970 70 V HA -0.103 4.017 4.120 -0.001 0.000 0.260 70 V C 2.465 178.577 176.094 0.030 0.000 1.100 70 V CA 1.276 63.598 62.300 0.036 0.000 1.122 70 V CB -0.897 30.947 31.823 0.034 0.000 0.721 70 V HN 0.539 nan 8.190 nan 0.000 0.483 71 A N 0.450 123.294 122.820 0.040 0.000 1.873 71 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 71 A C 2.137 179.734 177.584 0.021 0.000 1.186 71 A CA 1.683 53.736 52.037 0.027 0.000 0.616 71 A CB -0.364 18.659 19.000 0.038 0.000 0.823 71 A HN 0.509 nan 8.150 nan 0.000 0.442 72 L N -1.199 120.062 121.223 0.062 0.000 2.209 72 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 72 L C 2.890 179.816 176.870 0.093 0.000 1.094 72 L CA 0.686 55.596 54.840 0.116 0.000 0.790 72 L CB -0.434 41.738 42.059 0.189 0.000 0.932 72 L HN 0.379 nan 8.230 nan 0.000 0.447 73 A N 0.538 123.396 122.820 0.062 0.000 2.015 73 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 73 A C 2.406 180.000 177.584 0.017 0.000 1.163 73 A CA 1.835 53.900 52.037 0.047 0.000 0.646 73 A CB -0.892 18.128 19.000 0.033 0.000 0.806 73 A HN 0.294 nan 8.150 nan 0.000 0.448 74 L N -1.664 119.554 121.223 -0.008 0.000 2.270 74 L HA 0.334 4.673 4.340 -0.001 0.000 0.210 74 L C 2.462 179.279 176.870 -0.088 0.000 1.104 74 L CA 1.890 56.709 54.840 -0.036 0.000 0.804 74 L CB -1.353 40.685 42.059 -0.034 0.000 0.937 74 L HN 0.472 nan 8.230 nan 0.000 0.450 75 L N -1.613 119.523 121.223 -0.145 0.000 2.062 75 L HA 0.183 4.522 4.340 -0.001 0.000 0.202 75 L C 2.003 178.592 176.870 -0.468 0.000 1.079 75 L CA 2.154 56.764 54.840 -0.384 0.000 0.755 75 L CB -0.438 41.300 42.059 -0.535 0.000 0.913 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 F N -1.047 118.906 119.950 0.006 0.000 2.678 76 F HA 0.432 4.958 4.527 -0.001 0.000 0.305 76 F C 1.572 177.374 175.800 0.004 0.000 1.090 76 F CA 0.348 58.351 58.000 0.005 0.000 1.272 76 F CB -0.266 38.737 39.000 0.005 0.000 1.060 76 F HN 0.137 nan 8.300 nan 0.000 0.576 77 A N -0.459 122.434 122.820 0.121 0.000 2.545 77 A HA 0.294 4.614 4.320 -0.001 0.000 0.263 77 A C 0.897 178.501 177.584 0.033 0.000 1.202 77 A CA 0.231 52.313 52.037 0.075 0.000 0.959 77 A CB -1.503 17.537 19.000 0.065 0.000 1.124 77 A HN 0.208 nan 8.150 nan 0.000 0.543 78 N N 2.144 120.850 118.700 0.009 0.000 2.293 78 N HA 0.386 5.125 4.740 -0.001 0.000 0.253 78 N C -1.624 173.886 175.510 -0.000 0.000 1.248 78 N CA 0.411 53.454 53.050 -0.011 0.000 0.845 78 N CB -0.529 37.936 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