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 3hyb_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW DATA SEQUENCE LHNFSAGKVQ DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV DATA SEQUENCE TGIQQANMEK RRQHL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -9 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -9 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -8 S N -0.242 115.458 115.700 0.000 0.000 2.659 -8 S HA 0.722 5.192 4.470 -0.001 0.000 0.312 -8 S C 0.389 174.989 174.600 0.001 0.000 1.114 -8 S CA -0.176 58.024 58.200 0.001 0.000 1.063 -8 S CB 0.670 63.870 63.200 0.001 0.000 0.996 -8 S HN 2.104 nan 8.310 nan 0.000 0.478 -7 G N 1.650 110.451 108.800 0.002 0.000 4.250 -7 G HA2 0.430 4.389 3.960 -0.001 0.000 0.295 -7 G HA3 0.430 4.389 3.960 -0.001 0.000 0.295 -7 G C 0.629 175.532 174.900 0.004 0.000 1.081 -7 G CA -0.070 45.032 45.100 0.003 0.000 0.854 -7 G HN 0.592 nan 8.290 nan 0.000 0.524 -6 L N 0.416 121.641 121.223 0.004 0.000 2.446 -6 L HA 0.188 4.527 4.340 -0.001 0.000 0.219 -6 L C 1.270 178.144 176.870 0.008 0.000 1.116 -6 L CA 0.230 55.074 54.840 0.006 0.000 0.844 -6 L CB 0.510 42.572 42.059 0.005 0.000 0.970 -6 L HN 0.210 nan 8.230 nan 0.000 0.457 -5 V N 1.084 121.003 119.914 0.007 0.000 2.546 -5 V HA 0.322 4.441 4.120 -0.001 0.000 0.284 -5 V C -1.963 174.137 176.094 0.011 0.000 1.050 -5 V CA -1.568 60.738 62.300 0.009 0.000 0.981 -5 V CB 0.883 32.710 31.823 0.006 0.000 0.990 -5 V HN 0.010 nan 8.190 nan 0.000 0.474 -4 P HA 0.378 nan 4.420 nan 0.000 0.268 -4 P C 0.789 178.092 177.300 0.004 0.000 1.205 -4 P CA 0.249 63.362 63.100 0.022 0.000 0.771 -4 P CB 0.598 32.326 31.700 0.047 0.000 0.858 -3 R N 1.939 122.434 120.500 -0.009 0.000 2.115 -3 R HA 0.153 4.493 4.340 -0.001 0.000 0.230 -3 R C 1.227 177.500 176.300 -0.044 0.000 1.111 -3 R CA 1.650 57.735 56.100 -0.026 0.000 0.976 -3 R CB -1.203 29.078 30.300 -0.033 0.000 0.870 -3 R HN 0.708 nan 8.270 nan 0.000 0.445 -2 G N -2.404 106.355 108.800 -0.068 0.000 2.680 -2 G HA2 0.382 4.342 3.960 -0.001 0.000 0.290 -2 G HA3 0.382 4.342 3.960 -0.001 0.000 0.290 -2 G C 0.650 175.519 174.900 -0.052 0.000 1.355 -2 G CA 0.511 45.556 45.100 -0.092 0.000 0.903 -2 G HN 0.538 nan 8.290 nan 0.000 0.474 -1 S N -1.633 114.047 115.700 -0.033 0.000 2.558 -1 S HA 0.060 4.529 4.470 -0.001 0.000 0.217 -1 S C 0.957 175.615 174.600 0.098 0.000 0.975 -1 S CA 1.017 59.234 58.200 0.029 0.000 0.912 -1 S CB -0.413 62.798 63.200 0.017 0.000 0.776 -1 S HN 0.930 nan 8.310 nan 0.000 0.526 0 H N 0.126 119.194 119.070 -0.004 0.000 2.886 0 H HA -0.101 4.454 4.556 -0.001 0.000 0.294 0 H C -0.676 174.649 175.328 -0.004 0.000 1.246 0 H CA 1.087 57.132 56.048 -0.004 0.000 1.142 0 H CB -1.854 27.906 29.762 -0.005 0.000 1.358 0 H HN 0.494 nan 8.280 nan 0.000 0.406 1 M N 1.142 120.780 119.600 0.063 0.000 2.131 1 M HA 0.121 4.601 4.480 -0.001 0.000 0.345 1 M C 0.323 176.636 176.300 0.021 0.000 1.060 1 M CA 0.052 55.377 55.300 0.042 0.000 1.011 1 M CB 0.767 33.382 32.600 0.026 0.000 1.328 1 M HN 0.288 nan 8.290 nan 0.000 0.396 2 N N 3.139 121.857 118.700 0.029 0.000 2.508 2 N HA 0.185 4.925 4.740 -0.001 0.000 0.253 2 N C 0.687 176.205 175.510 0.013 0.000 1.145 2 N CA -0.261 52.797 53.050 0.015 0.000 0.973 2 N CB 0.667 39.168 38.487 0.023 0.000 1.305 2 N HN 0.704 nan 8.380 nan 0.000 0.506 3 L N 3.713 124.940 121.223 0.007 0.000 2.056 3 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 3 L C 2.500 179.374 176.870 0.007 0.000 1.078 3 L CA 1.051 55.895 54.840 0.007 0.000 0.749 3 L CB -0.358 41.703 42.059 0.004 0.000 0.901 3 L HN 0.626 nan 8.230 nan 0.000 0.433 4 K N -0.306 120.097 120.400 0.005 0.000 2.148 4 K HA -0.239 4.081 4.320 -0.001 0.000 0.204 4 K C 2.077 178.682 176.600 0.008 0.000 1.050 4 K CA 1.229 57.519 56.287 0.006 0.000 0.942 4 K CB -0.260 32.242 32.500 0.004 0.000 0.724 4 K HN 0.079 nan 8.250 nan 0.000 0.446 5 Q N 1.545 121.350 119.800 0.009 0.000 2.079 5 Q HA -0.006 4.333 4.340 -0.001 0.000 0.200 5 Q C 1.920 177.928 176.000 0.012 0.000 0.974 5 Q CA 1.505 57.315 55.803 0.012 0.000 0.840 5 Q CB -0.142 28.604 28.738 0.015 0.000 0.898 5 Q HN 0.480 nan 8.270 nan 0.000 0.430 6 I N -0.171 120.406 120.570 0.012 0.000 2.252 6 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 6 I C 2.147 178.270 176.117 0.009 0.000 1.102 6 I CA 0.956 62.262 61.300 0.010 0.000 1.385 6 I CB -0.443 37.564 38.000 0.011 0.000 1.064 6 I HN 0.266 nan 8.210 nan 0.000 0.414 7 A N 0.716 123.542 122.820 0.009 0.000 1.873 7 A HA -0.253 4.067 4.320 -0.001 0.000 0.215 7 A C 2.375 179.966 177.584 0.012 0.000 1.186 7 A CA 1.841 53.884 52.037 0.009 0.000 0.616 7 A CB -0.567 18.438 19.000 0.008 0.000 0.823 7 A HN 0.311 nan 8.150 nan 0.000 0.442 8 K N -0.492 119.915 120.400 0.012 0.000 2.044 8 K HA -0.260 4.060 4.320 -0.001 0.000 0.210 8 K C 1.398 178.008 176.600 0.016 0.000 1.049 8 K CA 2.072 58.367 56.287 0.014 0.000 0.927 8 K CB -0.276 32.231 32.500 0.013 0.000 0.713 8 K HN 0.386 nan 8.250 nan 0.000 0.443 9 D N -0.428 119.980 120.400 0.013 0.000 2.144 9 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 9 D C 1.790 178.098 176.300 0.012 0.000 0.978 9 D CA 1.300 55.307 54.000 0.013 0.000 0.833 9 D CB -0.325 40.480 40.800 0.009 0.000 0.961 9 D HN 0.280 nan 8.370 nan 0.000 0.470 10 T N 0.384 114.944 114.554 0.011 0.000 2.737 10 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 10 T C 2.027 176.738 174.700 0.019 0.000 1.038 10 T CA 1.361 63.466 62.100 0.009 0.000 1.144 10 T CB -0.277 68.594 68.868 0.006 0.000 0.866 10 T HN 0.173 nan 8.240 nan 0.000 0.434 11 A N 1.785 124.619 122.820 0.023 0.000 1.908 11 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 11 A C 2.212 179.821 177.584 0.041 0.000 1.181 11 A CA 2.009 54.065 52.037 0.032 0.000 0.627 11 A CB -0.577 18.439 19.000 0.027 0.000 0.818 11 A HN 0.479 nan 8.150 nan 0.000 0.445 12 K N -0.958 119.464 120.400 0.037 0.000 2.147 12 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 12 K C 1.771 178.402 176.600 0.052 0.000 1.049 12 K CA 1.774 58.087 56.287 0.043 0.000 0.936 12 K CB -0.231 32.290 32.500 0.035 0.000 0.722 12 K HN 0.468 nan 8.250 nan 0.000 0.446 13 T N 1.416 115.996 114.554 0.043 0.000 2.896 13 T HA 0.004 4.354 4.350 -0.001 0.000 0.263 13 T C 1.738 176.487 174.700 0.082 0.000 1.050 13 T CA 0.715 62.843 62.100 0.047 0.000 1.140 13 T CB 0.022 68.898 68.868 0.014 0.000 0.877 13 T HN 0.142 nan 8.240 nan 0.000 0.457 14 L N 0.784 122.053 121.223 0.076 0.000 2.056 14 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 14 L C 2.841 179.799 176.870 0.147 0.000 1.078 14 L CA 1.310 56.218 54.840 0.113 0.000 0.749 14 L CB -0.528 41.579 42.059 0.080 0.000 0.901 14 L HN 0.297 nan 8.230 nan 0.000 0.433 15 Q N -0.834 119.030 119.800 0.107 0.000 2.167 15 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 15 Q C 2.392 178.458 176.000 0.109 0.000 0.970 15 Q CA 1.595 57.458 55.803 0.100 0.000 0.855 15 Q CB -0.031 28.754 28.738 0.079 0.000 0.911 15 Q HN 0.384 nan 8.270 nan 0.000 0.438 16 S N -0.261 115.508 115.700 0.115 0.000 2.395 16 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 16 S C 1.545 176.233 174.600 0.146 0.000 1.027 16 S CA 0.590 58.855 58.200 0.108 0.000 0.965 16 S CB -0.230 63.021 63.200 0.085 0.000 0.812 16 S HN 0.406 nan 8.310 nan 0.000 0.482 17 Y N 2.028 122.363 120.300 0.060 0.000 2.293 17 Y HA 0.081 4.630 4.550 -0.001 0.000 0.291 17 Y C 1.760 177.746 175.900 0.144 0.000 1.137 17 Y CA 0.989 59.153 58.100 0.107 0.000 1.202 17 Y CB -0.204 38.300 38.460 0.074 0.000 0.990 17 Y HN 0.155 nan 8.280 nan 0.000 0.537 18 L N -1.285 120.013 121.223 0.125 0.000 2.240 18 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 18 L C 2.073 178.938 176.870 -0.009 0.000 1.106 18 L CA 1.455 56.318 54.840 0.039 0.000 0.793 18 L CB -0.669 41.448 42.059 0.096 0.000 0.927 18 L HN 0.165 nan 8.230 nan 0.000 0.446 19 T N -1.145 113.427 114.554 0.030 0.000 2.867 19 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 19 T C 1.638 176.313 174.700 -0.041 0.000 1.057 19 T CA 1.202 63.317 62.100 0.025 0.000 1.136 19 T CB -0.284 68.624 68.868 0.068 0.000 0.874 19 T HN 0.356 nan 8.240 nan 0.000 0.466 20 Y N 1.807 121.989 120.300 -0.197 0.000 2.263 20 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 20 Y C 2.496 178.239 175.900 -0.262 0.000 1.130 20 Y CA 0.980 58.921 58.100 -0.265 0.000 1.179 20 Y CB -0.312 37.973 38.460 -0.292 0.000 0.998 20 Y HN -0.017 nan 8.280 nan 0.000 0.532 21 Q N 0.576 120.081 119.800 -0.490 0.000 2.084 21 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 21 Q C 2.553 178.375 176.000 -0.297 0.000 0.978 21 Q CA 1.536 57.051 55.803 -0.480 0.000 0.844 21 Q CB -0.807 27.742 28.738 -0.315 0.000 0.898 21 Q HN 0.640 nan 8.270 nan 0.000 0.426 22 A N 0.849 123.565 122.820 -0.175 0.000 1.898 22 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 22 A C 2.136 179.668 177.584 -0.086 0.000 1.181 22 A CA 1.337 53.322 52.037 -0.087 0.000 0.620 22 A CB -0.662 18.329 19.000 -0.015 0.000 0.819 22 A HN 0.353 nan 8.150 nan 0.000 0.442 23 L N -0.438 120.718 121.223 -0.112 0.000 2.083 23 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 23 L C 2.307 179.102 176.870 -0.126 0.000 1.083 23 L CA 1.761 56.557 54.840 -0.072 0.000 0.752 23 L CB -0.431 41.576 42.059 -0.085 0.000 0.899 23 L HN 0.233 nan 8.230 nan 0.000 0.433 24 R N -0.798 119.535 120.500 -0.279 0.000 2.092 24 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 24 R C 2.093 178.310 176.300 -0.139 0.000 1.119 24 R CA 1.694 57.641 56.100 -0.254 0.000 0.970 24 R CB -1.055 28.994 30.300 -0.418 0.000 0.864 24 R HN 0.448 nan 8.270 nan 0.000 0.440 25 T N 1.182 115.660 114.554 -0.126 0.000 2.639 25 T HA -0.089 4.260 4.350 -0.001 0.000 0.261 25 T C 2.089 176.766 174.700 -0.039 0.000 1.053 25 T CA 1.511 63.565 62.100 -0.077 0.000 1.158 25 T CB -0.337 68.487 68.868 -0.073 0.000 0.863 25 T HN -0.045 nan 8.240 nan 0.000 0.413 26 V N 1.615 121.516 119.914 -0.021 0.000 2.370 26 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 26 V C 2.489 178.594 176.094 0.018 0.000 1.068 26 V CA 1.354 63.659 62.300 0.008 0.000 1.061 26 V CB -0.703 31.139 31.823 0.032 0.000 0.656 26 V HN 0.283 nan 8.190 nan 0.000 0.455 27 L N 0.235 121.467 121.223 0.015 0.000 2.056 27 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 27 L C 2.476 179.351 176.870 0.009 0.000 1.078 27 L CA 2.266 57.125 54.840 0.032 0.000 0.749 27 L CB -1.181 40.900 42.059 0.037 0.000 0.901 27 L HN 0.292 nan 8.230 nan 0.000 0.433 28 A N -1.925 120.886 122.820 -0.014 0.000 1.968 28 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 28 A C 2.131 179.707 177.584 -0.012 0.000 1.169 28 A CA 0.883 52.908 52.037 -0.019 0.000 0.638 28 A CB -0.252 18.728 19.000 -0.032 0.000 0.812 28 A HN 0.456 nan 8.150 nan 0.000 0.446 29 Q N -0.737 119.058 119.800 -0.009 0.000 2.083 29 Q HA -0.027 4.313 4.340 -0.001 0.000 0.198 29 Q C 1.848 177.849 176.000 0.001 0.000 0.969 29 Q CA 0.915 56.715 55.803 -0.005 0.000 0.838 29 Q CB -0.422 28.314 28.738 -0.003 0.000 0.900 29 Q HN 0.529 nan 8.270 nan 0.000 0.436 30 L N 0.408 121.637 121.223 0.009 0.000 2.353 30 L HA -0.084 4.256 4.340 -0.001 0.000 0.220 30 L C 2.129 179.007 176.870 0.013 0.000 1.133 30 L CA 1.483 56.333 54.840 0.016 0.000 0.798 30 L CB -0.887 41.193 42.059 0.035 0.000 0.922 30 L HN 0.226 nan 8.230 nan 0.000 0.445 31 G N -1.233 107.571 108.800 0.005 0.000 2.408 31 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 31 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 31 G C 1.506 176.403 174.900 -0.005 0.000 1.150 31 G CA 0.439 45.537 45.100 -0.003 0.000 0.776 31 G HN 0.461 nan 8.290 nan 0.000 0.542 32 E N -0.372 119.825 120.200 -0.005 0.000 2.076 32 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 32 E C 2.601 179.198 176.600 -0.004 0.000 0.979 32 E CA 1.225 57.621 56.400 -0.005 0.000 0.807 32 E CB -0.080 29.616 29.700 -0.006 0.000 0.761 32 E HN 0.286 nan 8.360 nan 0.000 0.454 33 T N 0.380 114.933 114.554 -0.002 0.000 2.901 33 T HA -0.007 4.342 4.350 -0.001 0.000 0.252 33 T C 0.808 175.506 174.700 -0.003 0.000 1.035 33 T CA 0.645 62.743 62.100 -0.003 0.000 1.142 33 T CB 0.134 69.000 68.868 -0.003 0.000 0.869 33 T HN -0.067 nan 8.240 nan 0.000 0.442 34 N N 0.569 119.270 118.700 0.002 0.000 2.710 34 N HA 0.270 5.009 4.740 -0.001 0.000 0.244 34 N C -2.647 172.873 175.510 0.016 0.000 1.321 34 N CA -1.686 51.366 53.050 0.003 0.000 0.758 34 N CB 1.692 40.176 38.487 -0.005 0.000 1.284 34 N HN -0.075 nan 8.380 nan 0.000 0.530 35 P HA -0.030 nan 4.420 nan 0.000 0.215 35 P C -1.421 175.903 177.300 0.039 0.000 1.157 35 P CA 1.185 64.297 63.100 0.020 0.000 0.874 35 P CB -0.274 31.432 31.700 0.011 0.000 0.790 36 P HA -0.178 nan 4.420 nan 0.000 0.213 36 P C 1.644 179.006 177.300 0.104 0.000 1.170 36 P CA 1.015 64.150 63.100 0.059 0.000 0.902 36 P CB -0.533 31.185 31.700 0.031 0.000 0.789 37 L N -0.826 120.433 121.223 0.060 0.000 2.187 37 L HA -0.140 4.200 4.340 -0.001 0.000 0.213 37 L C 2.133 179.104 176.870 0.170 0.000 1.100 37 L CA 1.785 56.677 54.840 0.086 0.000 0.765 37 L CB -1.497 40.569 42.059 0.012 0.000 0.904 37 L HN -0.117 nan 8.230 nan 0.000 0.437 38 A N -1.073 121.821 122.820 0.123 0.000 1.898 38 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 38 A C 2.228 179.915 177.584 0.173 0.000 1.181 38 A CA 1.745 53.857 52.037 0.125 0.000 0.620 38 A CB -0.811 18.227 19.000 0.064 0.000 0.819 38 A HN 0.409 nan 8.150 nan 0.000 0.442 39 L N -1.965 119.355 121.223 0.161 0.000 2.093 39 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 39 L C 2.170 179.184 176.870 0.241 0.000 1.085 39 L CA 1.817 56.762 54.840 0.175 0.000 0.755 39 L CB -0.461 41.675 42.059 0.129 0.000 0.904 39 L HN 0.655 nan 8.230 nan 0.000 0.435 40 W N -0.497 120.854 121.300 0.086 0.000 2.354 40 W HA -0.267 4.393 4.660 -0.000 0.000 0.315 40 W C 2.289 178.892 176.519 0.139 0.000 1.206 40 W CA 1.838 59.234 57.345 0.086 0.000 1.290 40 W CB -0.323 29.150 29.460 0.022 0.000 1.152 40 W HN 0.178 nan 8.180 nan 0.000 0.489 41 L N 0.153 121.575 121.223 0.332 0.000 2.141 41 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 41 L C 2.462 179.436 176.870 0.174 0.000 1.094 41 L CA 2.606 57.582 54.840 0.226 0.000 0.763 41 L CB -1.335 40.900 42.059 0.292 0.000 0.908 41 L HN 0.246 nan 8.230 nan 0.000 0.437 42 H N -1.264 117.856 119.070 0.082 0.000 2.395 42 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 42 H C 1.849 177.187 175.328 0.016 0.000 1.070 42 H CA 1.976 58.056 56.048 0.054 0.000 1.356 42 H CB 0.164 29.954 29.762 0.047 0.000 1.401 42 H HN 0.334 nan 8.280 nan 0.000 0.524 43 N N -0.383 118.285 118.700 -0.054 0.000 2.290 43 N HA -0.077 4.662 4.740 -0.001 0.000 0.179 43 N C 1.474 176.868 175.510 -0.194 0.000 1.016 43 N CA 0.872 53.837 53.050 -0.141 0.000 0.871 43 N CB -0.544 37.916 38.487 -0.045 0.000 0.987 43 N HN 0.345 nan 8.380 nan 0.000 0.431 44 F N 1.520 121.208 119.950 -0.435 0.000 2.134 44 F HA -0.115 4.412 4.527 0.000 0.000 0.299 44 F C 2.373 178.044 175.800 -0.215 0.000 1.097 44 F CA 1.758 59.457 58.000 -0.502 0.000 1.264 44 F CB -0.443 37.972 39.000 -0.975 0.000 1.001 44 F HN 0.121 nan 8.300 nan 0.000 0.479 45 S N 0.438 116.116 115.700 -0.036 0.000 2.470 45 S HA 0.421 4.891 4.470 -0.001 0.000 0.225 45 S C 1.344 175.881 174.600 -0.105 0.000 1.006 45 S CA 0.246 58.479 58.200 0.055 0.000 0.934 45 S CB -0.976 62.355 63.200 0.219 0.000 0.778 45 S HN 0.445 nan 8.310 nan 0.000 0.517 46 A N 1.047 123.752 122.820 -0.192 0.000 2.526 46 A HA 0.466 4.786 4.320 -0.001 0.000 0.267 46 A C 1.733 179.224 177.584 -0.154 0.000 1.095 46 A CA 0.556 52.476 52.037 -0.194 0.000 0.775 46 A CB -1.193 17.658 19.000 -0.249 0.000 1.036 46 A HN 1.782 nan 8.150 nan 0.000 0.510 47 G N 2.204 110.930 108.800 -0.122 0.000 2.241 47 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 47 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 47 G C 1.055 175.896 174.900 -0.097 0.000 0.998 47 G CA 0.816 45.852 45.100 -0.106 0.000 0.621 47 G HN 0.839 nan 8.290 nan 0.000 0.519 48 K N 0.934 121.275 120.400 -0.100 0.000 2.365 48 K HA 0.344 4.663 4.320 -0.001 0.000 0.197 48 K C 2.480 179.077 176.600 -0.005 0.000 1.042 48 K CA 1.180 57.447 56.287 -0.034 0.000 0.987 48 K CB 0.007 32.500 32.500 -0.012 0.000 0.779 48 K HN 0.817 nan 8.250 nan 0.000 0.484 49 V N -1.908 117.933 119.914 -0.122 0.000 3.330 49 V HA -0.145 3.975 4.120 -0.001 0.000 0.273 49 V C 2.079 178.103 176.094 -0.117 0.000 1.179 49 V CA 1.551 63.726 62.300 -0.208 0.000 1.174 49 V CB -1.712 30.000 31.823 -0.185 0.000 0.794 49 V HN 0.372 nan 8.190 nan 0.000 0.527 50 Q N 1.674 121.438 119.800 -0.061 0.000 1.858 50 Q HA -0.264 4.075 4.340 -0.001 0.000 0.240 50 Q C 1.354 177.353 176.000 -0.001 0.000 1.014 50 Q CA 2.377 58.161 55.803 -0.032 0.000 0.884 50 Q CB -0.917 27.811 28.738 -0.017 0.000 0.957 50 Q HN 0.837 nan 8.270 nan 0.000 0.419 51 D N -1.181 119.240 120.400 0.035 0.000 2.274 51 D HA 0.478 5.118 4.640 -0.001 0.000 0.239 51 D C 1.166 177.530 176.300 0.107 0.000 1.104 51 D CA 0.342 54.378 54.000 0.060 0.000 0.840 51 D CB 1.004 41.838 40.800 0.058 0.000 1.100 51 D HN 0.320 nan 8.370 nan 0.000 0.477 52 G N 2.531 111.391 108.800 0.101 0.000 2.422 52 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 52 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 52 G C 1.271 176.291 174.900 0.200 0.000 1.140 52 G CA 1.158 46.344 45.100 0.142 0.000 0.775 52 G HN 0.613 nan 8.290 nan 0.000 0.545 53 E N 0.673 120.960 120.200 0.145 0.000 2.158 53 E HA 0.074 4.424 4.350 -0.001 0.000 0.191 53 E C 2.182 178.861 176.600 0.132 0.000 0.982 53 E CA 1.372 57.850 56.400 0.131 0.000 0.823 53 E CB -0.431 29.322 29.700 0.089 0.000 0.766 53 E HN 0.552 nan 8.360 nan 0.000 0.468 54 K N -1.291 119.186 120.400 0.128 0.000 2.062 54 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 54 K C 2.138 178.829 176.600 0.153 0.000 1.051 54 K CA 1.239 57.594 56.287 0.114 0.000 0.941 54 K CB -0.342 32.211 32.500 0.088 0.000 0.719 54 K HN 0.469 nan 8.250 nan 0.000 0.440 55 Y N 1.254 121.599 120.300 0.075 0.000 2.165 55 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 55 Y C 1.779 177.780 175.900 0.168 0.000 1.155 55 Y CA 1.391 59.551 58.100 0.100 0.000 1.164 55 Y CB -0.025 38.485 38.460 0.084 0.000 0.978 55 Y HN 0.014 nan 8.280 nan 0.000 0.513 56 I N 0.585 121.274 120.570 0.198 0.000 2.202 56 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 56 I C 2.360 178.576 176.117 0.166 0.000 1.091 56 I CA 1.439 62.834 61.300 0.158 0.000 1.368 56 I CB -1.260 36.878 38.000 0.230 0.000 1.058 56 I HN 0.321 nan 8.210 nan 0.000 0.410 57 E N 0.672 120.958 120.200 0.144 0.000 2.153 57 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 57 E C 2.052 178.732 176.600 0.134 0.000 0.988 57 E CA 1.027 57.501 56.400 0.123 0.000 0.811 57 E CB 0.042 29.776 29.700 0.057 0.000 0.746 57 E HN 0.545 nan 8.360 nan 0.000 0.466 58 E N 0.025 120.287 120.200 0.102 0.000 2.158 58 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 58 E C 1.913 178.628 176.600 0.192 0.000 0.982 58 E CA 0.243 56.718 56.400 0.126 0.000 0.823 58 E CB 0.048 29.799 29.700 0.085 0.000 0.766 58 E HN 0.024 nan 8.360 nan 0.000 0.468 59 L N -0.241 121.032 121.223 0.083 0.000 2.313 59 L HA 0.023 4.362 4.340 -0.001 0.000 0.214 59 L C 1.627 178.494 176.870 -0.005 0.000 1.119 59 L CA 1.266 56.093 54.840 -0.020 0.000 0.809 59 L CB -0.219 41.712 42.059 -0.214 0.000 0.933 59 L HN 0.072 nan 8.230 nan 0.000 0.449 60 F N -0.874 119.061 119.950 -0.025 0.000 2.259 60 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 60 F C 2.052 177.847 175.800 -0.008 0.000 1.088 60 F CA 1.106 59.097 58.000 -0.015 0.000 1.358 60 F CB 0.103 39.103 39.000 -0.001 0.000 1.040 60 F HN 0.026 nan 8.300 nan 0.000 0.505 61 L N -0.549 120.820 121.223 0.243 0.000 2.141 61 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 61 L C 2.213 179.146 176.870 0.105 0.000 1.094 61 L CA 0.977 55.915 54.840 0.163 0.000 0.763 61 L CB -0.396 41.745 42.059 0.136 0.000 0.908 61 L HN 0.098 nan 8.230 nan 0.000 0.437 62 E N 0.115 120.360 120.200 0.076 0.000 2.065 62 E HA 0.039 4.389 4.350 -0.001 0.000 0.191 62 E C 0.485 177.025 176.600 -0.101 0.000 0.960 62 E CA 0.751 57.168 56.400 0.029 0.000 0.824 62 E CB 0.322 30.087 29.700 0.108 0.000 0.793 62 E HN 0.213 nan 8.360 nan 0.000 0.459 63 K N 0.668 120.971 120.400 -0.162 0.000 2.701 63 K HA 0.214 4.534 4.320 -0.001 0.000 0.212 63 K C -2.277 174.139 176.600 -0.305 0.000 1.035 63 K CA -1.360 54.774 56.287 -0.255 0.000 1.048 63 K CB 2.292 34.573 32.500 -0.365 0.000 1.234 63 K HN -0.190 nan 8.250 nan 0.000 0.540 64 P HA -0.196 nan 4.420 nan 0.000 0.217 64 P C 0.406 177.325 177.300 -0.635 0.000 1.148 64 P CA 1.160 63.820 63.100 -0.734 0.000 0.828 64 P CB 0.347 31.808 31.700 -0.399 0.000 0.783 65 D N -1.278 118.916 120.400 -0.344 0.000 2.144 65 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 65 D C 1.801 177.984 176.300 -0.195 0.000 0.978 65 D CA 0.865 54.725 54.000 -0.234 0.000 0.833 65 D CB -0.490 40.213 40.800 -0.162 0.000 0.961 65 D HN 0.060 nan 8.370 nan 0.000 0.470 66 L N 0.864 121.972 121.223 -0.193 0.000 2.131 66 L HA 0.101 4.440 4.340 -0.001 0.000 0.206 66 L C 2.226 179.043 176.870 -0.088 0.000 1.087 66 L CA 0.983 55.758 54.840 -0.109 0.000 0.767 66 L CB -0.875 41.135 42.059 -0.081 0.000 0.917 66 L HN -0.093 nan 8.230 nan 0.000 0.441 67 A N -0.582 122.135 122.820 -0.171 0.000 1.917 67 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 67 A C 2.273 179.807 177.584 -0.083 0.000 1.182 67 A CA 2.111 54.068 52.037 -0.134 0.000 0.633 67 A CB -0.874 17.962 19.000 -0.273 0.000 0.819 67 A HN 0.446 nan 8.150 nan 0.000 0.448 68 L N -1.317 119.805 121.223 -0.169 0.000 2.141 68 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 68 L C 2.857 179.718 176.870 -0.014 0.000 1.094 68 L CA 0.931 55.729 54.840 -0.070 0.000 0.763 68 L CB -0.384 41.612 42.059 -0.104 0.000 0.908 68 L HN 0.303 nan 8.230 nan 0.000 0.437 69 R N 0.058 120.544 120.500 -0.024 0.000 2.081 69 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 69 R C 2.215 178.537 176.300 0.037 0.000 1.131 69 R CA 1.436 57.539 56.100 0.006 0.000 0.960 69 R CB -0.436 29.863 30.300 -0.001 0.000 0.856 69 R HN 0.389 nan 8.270 nan 0.000 0.436 70 I N 0.328 120.931 120.570 0.055 0.000 2.353 70 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 70 I C 2.395 178.567 176.117 0.092 0.000 1.119 70 I CA 0.964 62.317 61.300 0.089 0.000 1.417 70 I CB -0.119 37.976 38.000 0.158 0.000 1.078 70 I HN 0.118 nan 8.210 nan 0.000 0.421 71 M N -0.118 119.536 119.600 0.090 0.000 2.086 71 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 71 M C 2.336 178.684 176.300 0.080 0.000 1.067 71 M CA 2.045 57.403 55.300 0.096 0.000 1.116 71 M CB -0.609 32.055 32.600 0.107 0.000 1.348 71 M HN 0.187 nan 8.290 nan 0.000 0.407 72 T N 0.246 114.840 114.554 0.066 0.000 2.708 72 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 72 T C 1.851 176.609 174.700 0.097 0.000 1.037 72 T CA 1.553 63.692 62.100 0.064 0.000 1.146 72 T CB -0.401 68.497 68.868 0.049 0.000 0.865 72 T HN 0.141 nan 8.240 nan 0.000 0.435 73 V N 2.884 122.852 119.914 0.091 0.000 2.270 73 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 73 V C 2.765 178.912 176.094 0.088 0.000 1.043 73 V CA 1.925 64.283 62.300 0.096 0.000 1.014 73 V CB -0.799 31.052 31.823 0.048 0.000 0.645 73 V HN 0.508 nan 8.190 nan 0.000 0.447 74 R N 1.123 121.665 120.500 0.069 0.000 2.119 74 R HA -0.292 4.047 4.340 -0.001 0.000 0.246 74 R C 2.088 178.438 176.300 0.084 0.000 1.146 74 R CA 2.555 58.694 56.100 0.064 0.000 0.962 74 R CB -0.619 29.723 30.300 0.071 0.000 0.863 74 R HN 0.672 nan 8.270 nan 0.000 0.442 75 E N -0.469 119.789 120.200 0.096 0.000 2.112 75 E HA -0.206 4.143 4.350 -0.001 0.000 0.190 75 E C 1.991 178.671 176.600 0.133 0.000 0.979 75 E CA 0.628 57.085 56.400 0.094 0.000 0.814 75 E CB -0.122 29.621 29.700 0.071 0.000 0.762 75 E HN 0.451 nan 8.360 nan 0.000 0.460 76 H N 0.946 120.034 119.070 0.031 0.000 2.357 76 H HA -0.052 4.503 4.556 -0.001 0.000 0.301 76 H C 2.019 177.369 175.328 0.036 0.000 1.082 76 H CA 1.577 57.643 56.048 0.029 0.000 1.342 76 H CB -0.230 29.545 29.762 0.023 0.000 1.389 76 H HN 0.218 nan 8.280 nan 0.000 0.511 77 I N 0.217 120.865 120.570 0.130 0.000 2.142 77 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 77 I C 2.829 179.003 176.117 0.095 0.000 1.078 77 I CA 1.175 62.506 61.300 0.052 0.000 1.343 77 I CB -0.525 37.489 38.000 0.023 0.000 1.046 77 I HN 0.271 nan 8.210 nan 0.000 0.405 78 A N 0.653 123.533 122.820 0.099 0.000 1.892 78 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 78 A C 2.159 179.796 177.584 0.088 0.000 1.188 78 A CA 2.104 54.195 52.037 0.090 0.000 0.631 78 A CB -0.751 18.296 19.000 0.079 0.000 0.822 78 A HN 0.516 nan 8.150 nan 0.000 0.447 79 E N -0.472 119.791 120.200 0.105 0.000 2.204 79 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 79 E C 1.893 178.558 176.600 0.107 0.000 0.989 79 E CA 1.128 57.583 56.400 0.090 0.000 0.824 79 E CB -0.076 29.680 29.700 0.095 0.000 0.756 79 E HN 0.701 nan 8.360 nan 0.000 0.477 80 E N 0.301 120.592 120.200 0.151 0.000 2.140 80 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 80 E C 2.256 178.997 176.600 0.235 0.000 0.973 80 E CA 0.868 57.373 56.400 0.174 0.000 0.829 80 E CB 0.211 29.993 29.700 0.136 0.000 0.781 80 E HN 0.415 nan 8.360 nan 0.000 0.466 81 I N -2.862 117.827 120.570 0.197 0.000 3.939 81 I HA 0.312 4.481 4.170 -0.001 0.000 0.313 81 I C 2.263 178.505 176.117 0.208 0.000 1.274 81 I CA 0.335 61.807 61.300 0.286 0.000 1.301 81 I CB 0.214 38.333 38.000 0.197 0.000 1.105 81 I HN -0.179 nan 8.210 nan 0.000 0.427 82 A N 2.656 125.527 122.820 0.085 0.000 1.972 82 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 82 A C 2.316 179.878 177.584 -0.037 0.000 1.169 82 A CA 1.981 54.041 52.037 0.038 0.000 0.635 82 A CB -0.874 18.141 19.000 0.025 0.000 0.810 82 A HN 0.763 nan 8.150 nan 0.000 0.446 83 E N -1.558 118.531 120.200 -0.184 0.000 2.409 83 E HA -0.119 4.230 4.350 -0.001 0.000 0.198 83 E C 0.971 177.327 176.600 -0.407 0.000 1.024 83 E CA 0.881 57.072 56.400 -0.347 0.000 0.861 83 E CB -0.333 29.058 29.700 -0.516 0.000 0.788 83 E HN 0.608 nan 8.360 nan 0.000 0.521 84 F N 0.584 120.548 119.950 0.023 0.000 2.717 84 F HA 0.271 4.797 4.527 -0.001 0.000 0.295 84 F C 1.812 177.623 175.800 0.019 0.000 1.117 84 F CA -0.084 57.928 58.000 0.020 0.000 1.361 84 F CB 0.058 39.070 39.000 0.020 0.000 1.112 84 F HN -0.062 nan 8.300 nan 0.000 0.594 85 L N 0.444 121.758 121.223 0.151 0.000 2.046 85 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 85 L C -0.405 176.503 176.870 0.064 0.000 1.077 85 L CA 1.293 56.194 54.840 0.100 0.000 0.747 85 L CB -1.935 40.170 42.059 0.076 0.000 0.896 85 L HN 0.052 nan 8.230 nan 0.000 0.432 86 P HA -0.234 nan 4.420 nan 0.000 0.213 86 P C 1.449 178.771 177.300 0.037 0.000 1.170 86 P CA 1.468 64.585 63.100 0.028 0.000 0.902 86 P CB 0.074 31.781 31.700 0.011 0.000 0.789 87 E N -0.813 119.418 120.200 0.052 0.000 2.085 87 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 87 E C 1.933 178.566 176.600 0.054 0.000 0.994 87 E CA 1.404 57.837 56.400 0.055 0.000 0.801 87 E CB -0.529 29.215 29.700 0.075 0.000 0.743 87 E HN 0.088 nan 8.360 nan 0.000 0.453 88 M N -0.202 119.440 119.600 0.069 0.000 2.117 88 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 88 M C 2.395 178.716 176.300 0.035 0.000 1.065 88 M CA 1.079 56.411 55.300 0.054 0.000 1.114 88 M CB -0.082 32.558 32.600 0.067 0.000 1.361 88 M HN 0.138 nan 8.290 nan 0.000 0.408 89 V N -0.327 119.606 119.914 0.032 0.000 2.407 89 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 89 V C 2.121 178.223 176.094 0.014 0.000 1.041 89 V CA 1.289 63.599 62.300 0.017 0.000 1.040 89 V CB 0.110 31.940 31.823 0.012 0.000 0.671 89 V HN 0.247 nan 8.190 nan 0.000 0.455 90 V N 0.947 120.871 119.914 0.018 0.000 2.261 90 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 90 V C 2.851 178.954 176.094 0.015 0.000 1.047 90 V CA 2.769 65.078 62.300 0.015 0.000 1.015 90 V CB -1.246 30.587 31.823 0.016 0.000 0.642 90 V HN 0.817 nan 8.190 nan 0.000 0.446 91 T N -1.529 113.037 114.554 0.019 0.000 2.904 91 T HA -0.026 4.324 4.350 -0.001 0.000 0.267 91 T C 1.971 176.680 174.700 0.014 0.000 1.059 91 T CA 1.356 63.466 62.100 0.017 0.000 1.137 91 T CB -0.608 68.272 68.868 0.021 0.000 0.879 91 T HN 0.457 nan 8.240 nan 0.000 0.467 92 G N 1.683 110.491 108.800 0.015 0.000 2.459 92 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.217 92 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.217 92 G C 1.520 176.425 174.900 0.008 0.000 1.183 92 G CA 0.960 46.066 45.100 0.011 0.000 0.776 92 G HN 0.560 nan 8.290 nan 0.000 0.552 93 I N 0.312 120.886 120.570 0.007 0.000 2.202 93 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 93 I C 3.096 179.217 176.117 0.007 0.000 1.091 93 I CA 1.189 62.492 61.300 0.005 0.000 1.368 93 I CB -0.229 37.773 38.000 0.003 0.000 1.058 93 I HN 0.239 nan 8.210 nan 0.000 0.410 94 Q N -0.127 119.679 119.800 0.009 0.000 2.135 94 Q HA -0.305 4.034 4.340 -0.001 0.000 0.204 94 Q C 2.147 178.154 176.000 0.011 0.000 0.981 94 Q CA 1.676 57.485 55.803 0.010 0.000 0.856 94 Q CB -0.205 28.539 28.738 0.010 0.000 0.902 94 Q HN 0.427 nan 8.270 nan 0.000 0.425 95 Q N 0.647 120.454 119.800 0.011 0.000 2.083 95 Q HA -0.056 4.283 4.340 -0.001 0.000 0.198 95 Q C 1.895 177.902 176.000 0.012 0.000 0.969 95 Q CA 1.627 57.436 55.803 0.010 0.000 0.838 95 Q CB -0.338 28.406 28.738 0.009 0.000 0.900 95 Q HN 0.316 nan 8.270 nan 0.000 0.436 96 A N 0.595 123.422 122.820 0.012 0.000 1.902 96 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 96 A C 1.895 179.491 177.584 0.021 0.000 1.181 96 A CA 1.689 53.734 52.037 0.014 0.000 0.623 96 A CB -0.730 18.276 19.000 0.010 0.000 0.818 96 A HN 0.485 nan 8.150 nan 0.000 0.443 97 N N -0.592 118.119 118.700 0.018 0.000 2.142 97 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 97 N C 1.719 177.246 175.510 0.028 0.000 1.023 97 N CA 1.403 54.466 53.050 0.022 0.000 0.852 97 N CB -0.470 38.026 38.487 0.014 0.000 0.998 97 N HN 0.490 nan 8.380 nan 0.000 0.424 98 M N 0.981 120.593 119.600 0.021 0.000 2.149 98 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 98 M C 1.278 177.591 176.300 0.022 0.000 1.064 98 M CA 1.462 56.773 55.300 0.020 0.000 1.102 98 M CB -0.062 32.546 32.600 0.014 0.000 1.369 98 M HN 0.031 nan 8.290 nan 0.000 0.408 99 E N 0.756 120.969 120.200 0.022 0.000 2.051 99 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 99 E C 1.899 178.519 176.600 0.032 0.000 0.991 99 E CA 1.381 57.792 56.400 0.019 0.000 0.799 99 E CB -0.237 29.473 29.700 0.016 0.000 0.748 99 E HN 0.605 nan 8.360 nan 0.000 0.449 100 K N 0.161 120.604 120.400 0.072 0.000 2.116 100 K HA 0.045 4.365 4.320 -0.001 0.000 0.203 100 K C 2.221 178.947 176.600 0.210 0.000 1.052 100 K CA 0.413 56.806 56.287 0.175 0.000 0.952 100 K CB -0.063 32.551 32.500 0.191 0.000 0.729 100 K HN -0.024 nan 8.250 nan 0.000 0.446 101 R N 0.889 121.455 120.500 0.111 0.000 2.193 101 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 101 R C 2.340 178.674 176.300 0.057 0.000 1.110 101 R CA 0.976 57.126 56.100 0.083 0.000 0.988 101 R CB -0.130 30.198 30.300 0.046 0.000 0.871 101 R HN 0.162 nan 8.270 nan 0.000 0.458 102 R N 1.310 121.830 120.500 0.033 0.000 2.057 102 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 102 R C 2.480 178.767 176.300 -0.022 0.000 1.136 102 R CA 1.653 57.756 56.100 0.005 0.000 0.952 102 R CB 0.065 30.363 30.300 -0.003 0.000 0.848 102 R HN 0.326 nan 8.270 nan 0.000 0.430 103 Q N -1.271 118.489 119.800 -0.068 0.000 2.020 103 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 103 Q C 1.653 177.546 176.000 -0.179 0.000 0.974 103 Q CA 1.583 57.285 55.803 -0.167 0.000 0.829 103 Q CB -0.458 28.109 28.738 -0.285 0.000 0.894 103 Q HN 0.515 nan 8.270 nan 0.000 0.433 104 H N 1.612 120.681 119.070 -0.002 0.000 2.260 104 H HA 0.123 4.678 4.556 -0.000 0.000 0.304 104 H C 1.488 176.815 175.328 -0.002 0.000 1.059 104 H CA 1.141 57.188 56.048 -0.002 0.000 1.305 104 H CB -0.713 29.048 29.762 -0.002 0.000 1.388 104 H HN 0.316 nan 8.280 nan 0.000 0.496 105 L N 0.000 121.305 121.223 0.137 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 105 L CA 0.000 54.881 54.840 0.068 0.000 0.813 105 L CB 0.000 42.091 42.059 0.053 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502