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 1aoc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTNAPIcLc DEPGVLGRTQ IVTTEIKDKI EKAVEAVAQE SGVSGRGFSI DATA SEQUENCE FSHHPVFREc GKYEcRTVRP EHSRcYNFPP FTHFKSEcPV STRDcEPVFG DATA SEQUENCE YTVAGEFRVI VQAPRAGFRQ cVWQHKcRFG SNScGYNGRc TQQRSVVRLV DATA SEQUENCE TYNLEKDGFL cESFRTccGc PcRSF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N 1.277 121.674 120.400 -0.006 0.000 2.096 2 D HA -0.010 4.631 4.640 0.001 0.000 0.200 2 D C 1.253 177.547 176.300 -0.010 0.000 0.980 2 D CA 2.472 56.468 54.000 -0.007 0.000 0.860 2 D CB -0.057 40.739 40.800 -0.007 0.000 1.005 2 D HN 0.675 nan 8.370 nan 0.000 0.449 3 T N 0.450 114.996 114.554 -0.013 0.000 2.811 3 T HA 0.384 4.734 4.350 0.001 0.000 0.309 3 T C -0.557 174.130 174.700 -0.022 0.000 1.005 3 T CA -1.008 61.080 62.100 -0.020 0.000 0.955 3 T CB 0.156 69.010 68.868 -0.024 0.000 0.970 3 T HN 0.190 nan 8.240 nan 0.000 0.496 4 N N 1.469 120.156 118.700 -0.022 0.000 2.295 4 N HA 0.626 5.367 4.740 0.001 0.000 0.293 4 N C -1.583 173.912 175.510 -0.025 0.000 1.040 4 N CA -1.053 51.984 53.050 -0.021 0.000 0.840 4 N CB 2.340 40.819 38.487 -0.013 0.000 1.468 4 N HN 0.837 nan 8.380 nan 0.000 0.478 5 A N 2.293 125.095 122.820 -0.029 0.000 2.530 5 A HA 0.512 4.832 4.320 0.001 0.000 0.297 5 A C -2.348 175.221 177.584 -0.024 0.000 1.059 5 A CA -0.750 51.269 52.037 -0.029 0.000 0.782 5 A CB 0.923 19.897 19.000 -0.044 0.000 1.301 5 A HN 0.528 nan 8.150 nan 0.000 0.394 6 P HA 0.091 nan 4.420 nan 0.000 0.216 6 P C -0.039 177.268 177.300 0.012 0.000 1.153 6 P CA 0.780 63.878 63.100 -0.004 0.000 0.848 6 P CB -0.127 31.570 31.700 -0.006 0.000 0.787 7 I N -2.161 118.417 120.570 0.013 0.000 8.192 7 I HA -0.220 3.950 4.170 0.001 0.000 0.126 7 I C -0.203 175.945 176.117 0.053 0.000 1.847 7 I CA -0.400 60.925 61.300 0.041 0.000 2.049 7 I CB -1.706 36.337 38.000 0.071 0.000 3.776 7 I HN 0.112 nan 8.210 nan 0.000 0.173 8 c N 6.834 125.448 118.600 0.023 0.000 2.443 8 c HA 0.506 5.076 4.570 0.001 0.000 0.369 8 c C 1.015 175.083 174.090 -0.037 0.000 1.241 8 c CA -0.608 55.719 56.329 -0.003 0.000 2.413 8 c CB 0.996 43.497 42.510 -0.016 0.000 2.451 8 c HN 0.534 nan 8.230 nan 0.000 0.595 9 L N 2.036 123.208 121.223 -0.085 0.000 2.525 9 L HA 0.060 4.400 4.340 0.001 0.000 0.278 9 L C 0.963 177.721 176.870 -0.187 0.000 1.218 9 L CA 0.263 54.990 54.840 -0.189 0.000 0.878 9 L CB -0.021 41.895 42.059 -0.237 0.000 1.127 9 L HN 1.046 nan 8.230 nan 0.000 0.492 10 c N 0.592 119.039 118.600 -0.256 0.000 4.663 10 c HA -0.180 4.390 4.570 0.001 0.000 0.272 10 c C 0.673 174.705 174.090 -0.098 0.000 1.566 10 c CA 0.014 56.223 56.329 -0.200 0.000 1.735 10 c CB -2.786 39.615 42.510 -0.183 0.000 1.857 10 c HN 0.888 nan 8.230 nan 0.000 0.674 11 D N 1.212 121.576 120.400 -0.061 0.000 2.488 11 D HA 0.412 5.052 4.640 0.001 0.000 0.238 11 D C 0.275 176.601 176.300 0.044 0.000 1.138 11 D CA 1.444 55.442 54.000 -0.003 0.000 0.873 11 D CB 0.394 41.205 40.800 0.018 0.000 1.183 11 D HN 0.517 nan 8.370 nan 0.000 0.458 12 E N 2.492 122.714 120.200 0.037 0.000 2.537 12 E HA 0.115 4.466 4.350 0.001 0.000 0.301 12 E C -2.373 174.247 176.600 0.033 0.000 0.990 12 E CA -1.228 55.208 56.400 0.059 0.000 0.828 12 E CB 1.724 31.469 29.700 0.075 0.000 1.243 12 E HN 0.013 nan 8.360 nan 0.000 0.414 13 P HA -0.027 nan 4.420 nan 0.000 0.215 13 P C 0.687 177.997 177.300 0.017 0.000 1.157 13 P CA 1.214 64.327 63.100 0.021 0.000 0.868 13 P CB 0.136 31.850 31.700 0.022 0.000 0.788 14 G N -0.079 108.733 108.800 0.022 0.000 2.924 14 G HA2 0.219 4.180 3.960 0.001 0.000 0.273 14 G HA3 0.219 4.180 3.960 0.001 0.000 0.273 14 G C 0.349 175.255 174.900 0.011 0.000 0.734 14 G CA -0.179 44.931 45.100 0.017 0.000 2.065 14 G HN 0.080 nan 8.290 nan 0.000 0.580 15 V N 1.378 121.294 119.914 0.004 0.000 4.032 15 V HA -0.267 3.853 4.120 0.001 0.000 0.231 15 V C 0.828 176.916 176.094 -0.010 0.000 0.429 15 V CA 0.876 63.173 62.300 -0.004 0.000 0.934 15 V CB -2.254 29.567 31.823 -0.003 0.000 1.004 15 V HN 1.021 nan 8.190 nan 0.000 1.283 16 L N -1.212 120.009 121.223 -0.004 0.000 3.634 16 L HA 0.006 4.347 4.340 0.001 0.000 0.647 16 L C 0.987 177.851 176.870 -0.010 0.000 1.199 16 L CA 1.671 56.505 54.840 -0.009 0.000 1.027 16 L CB -1.626 40.415 42.059 -0.030 0.000 1.511 16 L HN 0.747 nan 8.230 nan 0.000 0.855 17 G N 0.478 109.287 108.800 0.014 0.000 3.234 17 G HA2 0.752 4.712 3.960 0.001 0.000 0.159 17 G HA3 0.752 4.712 3.960 0.001 0.000 0.159 17 G C -0.292 174.644 174.900 0.060 0.000 1.175 17 G CA -0.894 44.217 45.100 0.019 0.000 0.900 17 G HN 0.262 nan 8.290 nan 0.000 0.621 18 R N 0.289 120.835 120.500 0.077 0.000 2.312 18 R HA 0.402 4.742 4.340 0.001 0.000 0.311 18 R C 1.213 177.596 176.300 0.140 0.000 1.004 18 R CA 0.188 56.372 56.100 0.141 0.000 0.902 18 R CB 1.581 31.944 30.300 0.105 0.000 1.073 18 R HN 0.639 nan 8.270 nan 0.000 0.457 19 T N -0.145 114.535 114.554 0.210 0.000 2.706 19 T HA -0.047 4.303 4.350 0.001 0.000 0.255 19 T C 0.572 175.282 174.700 0.017 0.000 1.048 19 T CA 0.649 62.817 62.100 0.113 0.000 1.153 19 T CB 0.094 69.046 68.868 0.140 0.000 0.865 19 T HN 0.369 nan 8.240 nan 0.000 0.414 20 Q N -0.095 119.670 119.800 -0.057 0.000 2.306 20 Q HA 0.710 5.050 4.340 0.001 0.000 0.269 20 Q C -1.450 174.532 176.000 -0.031 0.000 1.053 20 Q CA -0.872 54.881 55.803 -0.083 0.000 0.879 20 Q CB 2.000 30.629 28.738 -0.181 0.000 1.344 20 Q HN 0.451 nan 8.270 nan 0.000 0.464 21 I N 0.911 121.465 120.570 -0.025 0.000 2.354 21 I HA 0.344 4.514 4.170 0.001 0.000 0.286 21 I C -1.080 175.040 176.117 0.005 0.000 1.007 21 I CA -0.784 60.520 61.300 0.006 0.000 1.167 21 I CB 0.965 38.969 38.000 0.006 0.000 1.320 21 I HN 0.441 nan 8.210 nan 0.000 0.458 22 V N 7.894 127.830 119.914 0.037 0.000 2.673 22 V HA 0.197 4.317 4.120 0.001 0.000 0.303 22 V C 0.725 176.842 176.094 0.038 0.000 1.046 22 V CA 0.328 62.659 62.300 0.051 0.000 1.126 22 V CB 0.805 32.689 31.823 0.103 0.000 0.934 22 V HN 0.957 nan 8.190 nan 0.000 0.487 23 T N 2.631 117.204 114.554 0.032 0.000 2.934 23 T HA 0.023 4.373 4.350 0.001 0.000 0.306 23 T C 1.441 176.162 174.700 0.035 0.000 1.042 23 T CA 0.312 62.428 62.100 0.027 0.000 1.145 23 T CB 0.751 69.633 68.868 0.024 0.000 0.982 23 T HN 1.175 nan 8.240 nan 0.000 0.544 24 T N 0.105 114.675 114.554 0.027 0.000 2.881 24 T HA -0.196 4.154 4.350 0.001 0.000 0.270 24 T C 1.600 176.318 174.700 0.030 0.000 1.068 24 T CA 1.328 63.444 62.100 0.027 0.000 1.131 24 T CB -0.589 68.291 68.868 0.019 0.000 0.871 24 T HN 0.896 nan 8.240 nan 0.000 0.479 25 E N 1.133 121.351 120.200 0.031 0.000 2.110 25 E HA -0.117 4.234 4.350 0.001 0.000 0.193 25 E C 2.262 178.892 176.600 0.050 0.000 0.988 25 E CA 1.231 57.652 56.400 0.035 0.000 0.804 25 E CB -0.666 29.053 29.700 0.031 0.000 0.745 25 E HN 0.577 nan 8.360 nan 0.000 0.458 26 I N 1.440 122.047 120.570 0.063 0.000 2.179 26 I HA -0.243 3.927 4.170 0.001 0.000 0.242 26 I C 2.533 178.692 176.117 0.070 0.000 1.088 26 I CA 1.417 62.775 61.300 0.096 0.000 1.357 26 I CB -0.269 37.801 38.000 0.118 0.000 1.051 26 I HN 0.083 nan 8.210 nan 0.000 0.409 27 K N 0.574 121.006 120.400 0.053 0.000 2.113 27 K HA -0.217 4.104 4.320 0.001 0.000 0.208 27 K C 1.676 178.284 176.600 0.014 0.000 1.047 27 K CA 1.600 57.907 56.287 0.033 0.000 0.928 27 K CB -0.235 32.285 32.500 0.033 0.000 0.716 27 K HN 0.364 nan 8.250 nan 0.000 0.446 28 D N 0.783 121.195 120.400 0.020 0.000 2.097 28 D HA -0.125 4.515 4.640 0.001 0.000 0.197 28 D C 1.794 178.095 176.300 0.003 0.000 0.984 28 D CA 1.104 55.112 54.000 0.014 0.000 0.826 28 D CB 0.023 40.836 40.800 0.021 0.000 0.973 28 D HN 0.165 nan 8.370 nan 0.000 0.460 29 K N 0.437 120.843 120.400 0.010 0.000 2.063 29 K HA -0.087 4.233 4.320 0.001 0.000 0.208 29 K C 2.372 178.889 176.600 -0.139 0.000 1.048 29 K CA 0.648 56.935 56.287 -0.000 0.000 0.928 29 K CB -0.098 32.462 32.500 0.100 0.000 0.713 29 K HN 0.208 nan 8.250 nan 0.000 0.442 30 I N 1.124 121.566 120.570 -0.213 0.000 2.163 30 I HA -0.238 3.932 4.170 0.001 0.000 0.240 30 I C 2.369 178.420 176.117 -0.111 0.000 1.081 30 I CA 1.060 62.158 61.300 -0.336 0.000 1.353 30 I CB -0.307 37.566 38.000 -0.211 0.000 1.054 30 I HN 0.145 nan 8.210 nan 0.000 0.407 31 E N 1.027 121.204 120.200 -0.038 0.000 2.070 31 E HA -0.291 4.059 4.350 0.001 0.000 0.197 31 E C 2.062 178.671 176.600 0.015 0.000 1.004 31 E CA 1.469 57.874 56.400 0.008 0.000 0.805 31 E CB -0.239 29.471 29.700 0.017 0.000 0.744 31 E HN 0.231 nan 8.360 nan 0.000 0.451 32 K N 0.929 121.331 120.400 0.002 0.000 2.002 32 K HA -0.079 4.242 4.320 0.001 0.000 0.209 32 K C 1.949 178.570 176.600 0.035 0.000 1.048 32 K CA 1.656 57.953 56.287 0.016 0.000 0.930 32 K CB -0.725 31.784 32.500 0.014 0.000 0.714 32 K HN 0.084 nan 8.250 nan 0.000 0.438 33 A N -0.031 122.805 122.820 0.027 0.000 1.908 33 A HA -0.131 4.189 4.320 0.001 0.000 0.218 33 A C 2.357 180.074 177.584 0.223 0.000 1.181 33 A CA 2.014 54.124 52.037 0.121 0.000 0.627 33 A CB -0.792 18.211 19.000 0.006 0.000 0.818 33 A HN 0.135 nan 8.150 nan 0.000 0.445 34 V N -0.243 119.758 119.914 0.145 0.000 2.427 34 V HA -0.231 3.890 4.120 0.001 0.000 0.248 34 V C 2.357 178.486 176.094 0.059 0.000 1.051 34 V CA 2.167 64.469 62.300 0.003 0.000 1.048 34 V CB -0.761 31.014 31.823 -0.080 0.000 0.666 34 V HN 0.634 nan 8.190 nan 0.000 0.456 35 E N 0.319 120.555 120.200 0.060 0.000 2.077 35 E HA -0.174 4.177 4.350 0.001 0.000 0.193 35 E C 2.359 178.961 176.600 0.004 0.000 0.989 35 E CA 1.274 57.695 56.400 0.035 0.000 0.800 35 E CB -0.358 29.358 29.700 0.026 0.000 0.746 35 E HN 0.590 nan 8.360 nan 0.000 0.452 36 A N 0.718 123.554 122.820 0.028 0.000 1.908 36 A HA -0.191 4.130 4.320 0.001 0.000 0.218 36 A C 2.463 180.049 177.584 0.003 0.000 1.181 36 A CA 1.424 53.478 52.037 0.028 0.000 0.627 36 A CB -0.721 18.322 19.000 0.072 0.000 0.818 36 A HN 0.139 nan 8.150 nan 0.000 0.445 37 V N -0.270 119.637 119.914 -0.013 0.000 2.295 37 V HA -0.233 3.887 4.120 0.001 0.000 0.246 37 V C 3.053 179.037 176.094 -0.183 0.000 1.049 37 V CA 1.923 64.160 62.300 -0.104 0.000 1.024 37 V CB -1.283 30.322 31.823 -0.363 0.000 0.648 37 V HN 0.622 nan 8.190 nan 0.000 0.447 38 A N 0.536 123.225 122.820 -0.219 0.000 1.933 38 A HA -0.297 4.023 4.320 0.001 0.000 0.218 38 A C 2.277 179.701 177.584 -0.266 0.000 1.175 38 A CA 2.104 53.893 52.037 -0.414 0.000 0.628 38 A CB -0.495 18.252 19.000 -0.421 0.000 0.814 38 A HN 0.780 nan 8.150 nan 0.000 0.444 39 Q N -0.338 119.367 119.800 -0.158 0.000 2.096 39 Q HA -0.124 4.217 4.340 0.001 0.000 0.197 39 Q C 1.381 177.306 176.000 -0.124 0.000 0.964 39 Q CA 1.405 57.135 55.803 -0.122 0.000 0.838 39 Q CB -0.538 28.156 28.738 -0.073 0.000 0.906 39 Q HN 0.693 nan 8.270 nan 0.000 0.444 40 E N 0.912 121.050 120.200 -0.103 0.000 2.455 40 E HA -0.139 4.211 4.350 0.001 0.000 0.202 40 E C 1.580 178.074 176.600 -0.176 0.000 1.045 40 E CA 0.936 57.280 56.400 -0.094 0.000 0.872 40 E CB 0.106 29.787 29.700 -0.032 0.000 0.792 40 E HN 0.439 nan 8.360 nan 0.000 0.542 41 S N -1.375 114.179 115.700 -0.242 0.000 2.583 41 S HA 0.260 4.731 4.470 0.001 0.000 0.203 41 S C 1.707 176.112 174.600 -0.326 0.000 0.952 41 S CA 1.097 59.051 58.200 -0.411 0.000 0.887 41 S CB -0.034 62.968 63.200 -0.331 0.000 0.857 41 S HN 0.330 nan 8.310 nan 0.000 0.611 42 G N 1.038 109.695 108.800 -0.238 0.000 4.825 42 G HA2 -0.307 3.654 3.960 0.001 0.000 0.224 42 G HA3 -0.307 3.654 3.960 0.001 0.000 0.224 42 G C 0.369 175.185 174.900 -0.140 0.000 1.356 42 G CA 0.487 45.485 45.100 -0.170 0.000 0.966 42 G HN 1.142 nan 8.290 nan 0.000 0.690 43 V N 1.596 121.422 119.914 -0.146 0.000 2.872 43 V HA 0.401 4.521 4.120 0.001 0.000 0.307 43 V C 1.448 177.538 176.094 -0.007 0.000 1.072 43 V CA 1.506 63.762 62.300 -0.074 0.000 1.148 43 V CB 1.033 32.815 31.823 -0.067 0.000 0.954 43 V HN 1.624 nan 8.190 nan 0.000 0.490 44 S N 1.928 117.632 115.700 0.006 0.000 3.787 44 S HA -0.138 4.332 4.470 0.001 0.000 0.321 44 S C 0.904 175.492 174.600 -0.020 0.000 1.119 44 S CA 0.412 58.623 58.200 0.020 0.000 0.918 44 S CB -1.364 61.880 63.200 0.073 0.000 0.913 44 S HN 1.489 nan 8.310 nan 0.000 0.506 45 G N 0.383 109.156 108.800 -0.045 0.000 3.102 45 G HA2 0.322 4.282 3.960 0.001 0.000 0.264 45 G HA3 0.322 4.282 3.960 0.001 0.000 0.264 45 G C 0.913 175.788 174.900 -0.041 0.000 0.788 45 G CA -0.398 44.660 45.100 -0.070 0.000 2.029 45 G HN 0.369 nan 8.290 nan 0.000 0.608 46 R N 0.041 120.527 120.500 -0.024 0.000 2.435 46 R HA 0.280 4.621 4.340 0.001 0.000 0.221 46 R C 1.044 177.357 176.300 0.022 0.000 0.885 46 R CA 0.734 56.835 56.100 0.001 0.000 1.018 46 R CB 1.213 31.520 30.300 0.012 0.000 1.259 46 R HN 0.522 nan 8.270 nan 0.000 0.597 47 G N -0.341 108.474 108.800 0.024 0.000 2.512 47 G HA2 -0.014 3.947 3.960 0.001 0.000 0.186 47 G HA3 -0.014 3.947 3.960 0.001 0.000 0.186 47 G C -0.200 174.765 174.900 0.108 0.000 1.189 47 G CA -0.379 44.773 45.100 0.085 0.000 0.994 47 G HN -0.042 nan 8.290 nan 0.000 0.506 48 F N 2.006 122.022 119.950 0.109 0.000 2.225 48 F HA -0.126 4.402 4.527 0.001 0.000 0.302 48 F C 2.755 178.617 175.800 0.102 0.000 1.068 48 F CA 2.567 60.696 58.000 0.214 0.000 1.327 48 F CB -0.062 39.063 39.000 0.208 0.000 1.043 48 F HN 0.218 nan 8.300 nan 0.000 0.506 49 S N 1.284 117.040 115.700 0.093 0.000 2.428 49 S HA -0.276 4.194 4.470 0.001 0.000 0.240 49 S C 2.087 176.570 174.600 -0.194 0.000 1.036 49 S CA 1.679 59.862 58.200 -0.029 0.000 1.009 49 S CB -1.105 62.104 63.200 0.016 0.000 0.803 49 S HN 0.746 nan 8.310 nan 0.000 0.486 50 I N -2.522 117.840 120.570 -0.348 0.000 2.614 50 I HA -0.051 4.120 4.170 0.001 0.000 0.258 50 I C 1.460 177.147 176.117 -0.716 0.000 1.189 50 I CA 1.445 62.448 61.300 -0.495 0.000 1.462 50 I CB -0.427 37.168 38.000 -0.675 0.000 1.092 50 I HN 0.072 nan 8.210 nan 0.000 0.442 51 F N 1.713 121.337 119.950 -0.543 0.000 2.714 51 F HA 0.117 4.644 4.527 0.001 0.000 0.294 51 F C 2.703 178.180 175.800 -0.538 0.000 1.120 51 F CA 0.528 58.053 58.000 -0.792 0.000 1.398 51 F CB -0.499 37.740 39.000 -1.268 0.000 1.120 51 F HN 0.133 nan 8.300 nan 0.000 0.589 52 S N -0.940 114.563 115.700 -0.329 0.000 2.584 52 S HA -0.154 4.316 4.470 0.001 0.000 0.240 52 S C 1.431 175.931 174.600 -0.166 0.000 0.975 52 S CA 0.960 59.115 58.200 -0.075 0.000 0.949 52 S CB -0.969 62.216 63.200 -0.024 0.000 0.761 52 S HN 0.483 nan 8.310 nan 0.000 0.536 53 H N -0.454 118.619 119.070 0.006 0.000 2.520 53 H HA 0.172 4.728 4.556 0.001 0.000 0.279 53 H C 0.458 175.833 175.328 0.077 0.000 0.990 53 H CA 0.464 56.526 56.048 0.023 0.000 1.288 53 H CB -0.214 29.531 29.762 -0.028 0.000 1.446 53 H HN 0.631 nan 8.280 nan 0.000 0.538 54 H N 2.480 121.624 119.070 0.122 0.000 2.690 54 H HA 0.062 4.618 4.556 0.001 0.000 0.314 54 H C -1.622 173.834 175.328 0.214 0.000 1.069 54 H CA -1.800 54.344 56.048 0.161 0.000 1.436 54 H CB 1.565 31.415 29.762 0.146 0.000 1.462 54 H HN -0.105 nan 8.280 nan 0.000 0.511 55 P HA -0.288 nan 4.420 nan 0.000 0.217 55 P C 1.391 178.832 177.300 0.234 0.000 1.162 55 P CA 1.396 64.547 63.100 0.084 0.000 0.901 55 P CB 0.192 31.859 31.700 -0.056 0.000 0.793 56 V N -1.839 118.319 119.914 0.407 0.000 2.295 56 V HA -0.232 3.889 4.120 0.001 0.000 0.246 56 V C 2.167 178.328 176.094 0.112 0.000 1.049 56 V CA 1.795 64.238 62.300 0.238 0.000 1.024 56 V CB -1.405 30.533 31.823 0.193 0.000 0.648 56 V HN -0.024 nan 8.190 nan 0.000 0.447 57 F N 0.172 120.222 119.950 0.167 0.000 2.171 57 F HA -0.110 4.417 4.527 0.001 0.000 0.300 57 F C 2.597 178.569 175.800 0.288 0.000 1.090 57 F CA 1.465 59.534 58.000 0.115 0.000 1.293 57 F CB -0.515 38.437 39.000 -0.081 0.000 1.013 57 F HN -0.047 nan 8.300 nan 0.000 0.486 58 R N 0.051 120.795 120.500 0.407 0.000 2.092 58 R HA -0.173 4.167 4.340 0.001 0.000 0.231 58 R C 2.233 178.644 176.300 0.185 0.000 1.119 58 R CA 1.509 57.783 56.100 0.291 0.000 0.970 58 R CB -0.327 30.093 30.300 0.201 0.000 0.864 58 R HN 0.383 nan 8.270 nan 0.000 0.440 59 E N -0.230 120.065 120.200 0.159 0.000 2.046 59 E HA -0.156 4.194 4.350 0.001 0.000 0.190 59 E C 0.940 177.599 176.600 0.097 0.000 0.982 59 E CA 1.479 57.943 56.400 0.107 0.000 0.800 59 E CB 0.241 29.998 29.700 0.094 0.000 0.756 59 E HN 0.517 nan 8.360 nan 0.000 0.449 60 c N -2.192 116.473 118.600 0.107 0.000 3.489 60 c HA 0.598 5.168 4.570 0.001 0.000 0.264 60 c C 1.326 175.513 174.090 0.162 0.000 2.026 60 c CA -0.170 56.234 56.329 0.124 0.000 1.705 60 c CB -0.150 42.437 42.510 0.128 0.000 3.389 60 c HN 0.287 nan 8.230 nan 0.000 0.459 61 G N 0.902 109.826 108.800 0.208 0.000 3.371 61 G HA2 0.198 4.159 3.960 0.001 0.000 0.248 61 G HA3 0.198 4.159 3.960 0.001 0.000 0.248 61 G C 1.017 176.117 174.900 0.333 0.000 1.161 61 G CA -0.141 45.208 45.100 0.414 0.000 0.796 61 G HN 0.633 nan 8.290 nan 0.000 0.539 62 K N 0.145 120.533 120.400 -0.020 0.000 2.437 62 K HA 0.148 4.468 4.320 0.001 0.000 0.198 62 K C -0.342 176.056 176.600 -0.337 0.000 1.024 62 K CA -0.301 55.779 56.287 -0.346 0.000 1.148 62 K CB 0.206 32.446 32.500 -0.432 0.000 0.860 62 K HN 0.292 nan 8.250 nan 0.000 0.515 63 Y N 2.596 122.846 120.300 -0.084 0.000 2.735 63 Y HA 0.055 4.605 4.550 0.001 0.000 0.354 63 Y C -0.257 175.573 175.900 -0.116 0.000 1.288 63 Y CA -0.442 57.613 58.100 -0.075 0.000 1.836 63 Y CB -0.528 37.907 38.460 -0.041 0.000 1.920 63 Y HN 0.002 nan 8.280 nan 0.000 0.438 64 E N -0.085 120.080 120.200 -0.058 0.000 2.406 64 E HA -0.068 4.282 4.350 0.001 0.000 0.258 64 E C 0.637 177.236 176.600 -0.002 0.000 1.043 64 E CA -0.251 56.114 56.400 -0.057 0.000 0.929 64 E CB 0.617 30.283 29.700 -0.057 0.000 0.969 64 E HN 0.627 nan 8.360 nan 0.000 0.462 65 c N 3.308 121.883 118.600 -0.042 0.000 2.403 65 c HA -0.160 4.410 4.570 0.001 0.000 0.279 65 c C 2.324 176.438 174.090 0.040 0.000 1.269 65 c CA 0.537 56.856 56.329 -0.017 0.000 1.774 65 c CB -0.722 41.741 42.510 -0.079 0.000 1.993 65 c HN 0.742 nan 8.230 nan 0.000 0.496 66 R N 0.758 121.279 120.500 0.036 0.000 2.148 66 R HA -0.075 4.265 4.340 0.001 0.000 0.227 66 R C 2.177 178.524 176.300 0.078 0.000 1.103 66 R CA 1.893 58.028 56.100 0.057 0.000 0.983 66 R CB -0.534 29.799 30.300 0.056 0.000 0.874 66 R HN 0.791 nan 8.270 nan 0.000 0.451 67 T N -4.374 110.226 114.554 0.077 0.000 2.971 67 T HA 0.234 4.585 4.350 0.001 0.000 0.252 67 T C 0.483 175.283 174.700 0.166 0.000 1.022 67 T CA -0.346 61.805 62.100 0.085 0.000 0.980 67 T CB 0.211 69.087 68.868 0.013 0.000 1.044 67 T HN -0.190 nan 8.240 nan 0.000 0.501 68 V N 3.363 123.409 119.914 0.220 0.000 2.446 68 V HA 0.326 4.446 4.120 0.001 0.000 0.276 68 V C 0.441 176.790 176.094 0.426 0.000 1.030 68 V CA -0.400 62.135 62.300 0.392 0.000 1.033 68 V CB -0.148 31.916 31.823 0.402 0.000 0.993 68 V HN 0.395 nan 8.190 nan 0.000 0.477 69 R N 6.884 127.520 120.500 0.226 0.000 2.573 69 R HA 0.351 4.691 4.340 0.001 0.000 0.272 69 R C -1.438 174.420 176.300 -0.736 0.000 1.009 69 R CA -1.861 54.020 56.100 -0.366 0.000 1.059 69 R CB 0.999 30.983 30.300 -0.527 0.000 1.112 69 R HN 0.382 nan 8.270 nan 0.000 0.517 70 P HA -0.248 nan 4.420 nan 0.000 0.216 70 P C 0.750 177.867 177.300 -0.305 0.000 1.150 70 P CA 1.516 64.032 63.100 -0.974 0.000 0.837 70 P CB 0.160 31.215 31.700 -1.075 0.000 0.786 71 E N -0.220 119.722 120.200 -0.430 0.000 2.265 71 E HA -0.217 4.133 4.350 0.001 0.000 0.196 71 E C 1.571 177.962 176.600 -0.347 0.000 0.996 71 E CA 1.130 57.328 56.400 -0.337 0.000 0.832 71 E CB -1.325 28.244 29.700 -0.220 0.000 0.756 71 E HN 0.393 nan 8.360 nan 0.000 0.491 72 H N 1.490 120.444 119.070 -0.193 0.000 2.521 72 H HA 0.026 4.582 4.556 0.001 0.000 0.286 72 H C 1.545 176.688 175.328 -0.309 0.000 1.034 72 H CA 1.427 57.350 56.048 -0.208 0.000 1.278 72 H CB 0.040 29.753 29.762 -0.081 0.000 1.386 72 H HN 0.369 nan 8.280 nan 0.000 0.567 73 S N -0.115 115.558 115.700 -0.046 0.000 2.663 73 S HA 0.215 4.685 4.470 0.001 0.000 0.243 73 S C 0.680 175.320 174.600 0.067 0.000 1.009 73 S CA -0.703 57.533 58.200 0.060 0.000 0.988 73 S CB 0.942 64.360 63.200 0.365 0.000 0.896 73 S HN -0.048 nan 8.310 nan 0.000 0.502 74 R N 0.607 120.876 120.500 -0.384 0.000 2.582 74 R HA 0.321 4.661 4.340 0.001 0.000 0.271 74 R C 1.099 177.149 176.300 -0.418 0.000 1.078 74 R CA -0.331 55.410 56.100 -0.598 0.000 1.127 74 R CB -0.064 29.623 30.300 -1.021 0.000 1.038 74 R HN 0.291 nan 8.270 nan 0.000 0.500 75 c N 1.299 119.781 118.600 -0.197 0.000 2.411 75 c HA -0.147 4.423 4.570 0.001 0.000 0.279 75 c C 2.240 176.197 174.090 -0.222 0.000 1.288 75 c CA 0.591 56.879 56.329 -0.068 0.000 1.764 75 c CB -1.293 41.184 42.510 -0.056 0.000 1.974 75 c HN 0.884 nan 8.230 nan 0.000 0.498 76 Y N 1.194 121.280 120.300 -0.357 0.000 2.574 76 Y HA 0.031 4.582 4.550 0.001 0.000 0.294 76 Y C 1.493 177.308 175.900 -0.140 0.000 1.142 76 Y CA 1.143 58.985 58.100 -0.429 0.000 1.314 76 Y CB -1.405 36.498 38.460 -0.929 0.000 0.991 76 Y HN 0.359 nan 8.280 nan 0.000 0.555 77 N N -0.925 117.554 118.700 -0.369 0.000 2.230 77 N HA 0.178 4.918 4.740 0.001 0.000 0.202 77 N C -1.235 174.147 175.510 -0.214 0.000 1.119 77 N CA -0.280 52.659 53.050 -0.185 0.000 0.851 77 N CB 0.177 38.422 38.487 -0.404 0.000 0.990 77 N HN 0.084 nan 8.380 nan 0.000 0.497 78 F N 0.874 120.680 119.950 -0.240 0.000 2.546 78 F HA 0.461 4.988 4.527 0.001 0.000 0.320 78 F C -2.036 173.142 175.800 -1.038 0.000 1.076 78 F CA -2.739 55.014 58.000 -0.412 0.000 0.928 78 F CB 1.342 40.199 39.000 -0.238 0.000 1.189 78 F HN -0.196 nan 8.300 nan 0.000 0.465 79 P HA 0.037 nan 4.420 nan 0.000 0.268 79 P C -2.086 174.947 177.300 -0.445 0.000 1.208 79 P CA -0.878 61.564 63.100 -1.097 0.000 0.777 79 P CB 0.122 31.561 31.700 -0.436 0.000 0.875 80 P HA 0.055 nan 4.420 nan 0.000 0.253 80 P C -0.338 176.940 177.300 -0.036 0.000 1.281 80 P CA -0.130 62.879 63.100 -0.152 0.000 0.792 80 P CB -0.430 31.265 31.700 -0.009 0.000 1.193 81 F N -0.686 119.282 119.950 0.031 0.000 3.058 81 F HA -0.185 4.343 4.527 0.001 0.000 0.295 81 F C 0.607 176.414 175.800 0.013 0.000 0.875 81 F CA 1.004 59.015 58.000 0.019 0.000 1.150 81 F CB -3.078 35.947 39.000 0.042 0.000 1.175 81 F HN 0.079 nan 8.300 nan 0.000 0.599 82 T N -3.018 111.558 114.554 0.038 0.000 2.918 82 T HA 0.612 4.962 4.350 0.001 0.000 0.286 82 T C -0.217 174.397 174.700 -0.143 0.000 1.026 82 T CA -0.817 61.312 62.100 0.049 0.000 1.031 82 T CB 2.174 71.075 68.868 0.054 0.000 1.046 82 T HN 0.308 nan 8.240 nan 0.000 0.479 83 H N 0.560 119.569 119.070 -0.101 0.000 2.472 83 H HA 0.361 4.917 4.556 0.001 0.000 0.335 83 H C -0.468 174.794 175.328 -0.110 0.000 1.136 83 H CA -0.474 55.462 56.048 -0.186 0.000 1.264 83 H CB 0.828 30.501 29.762 -0.149 0.000 1.486 83 H HN 0.438 nan 8.280 nan 0.000 0.517 84 F N 1.327 121.361 119.950 0.140 0.000 2.429 84 F HA 0.039 4.567 4.527 0.001 0.000 0.348 84 F C 1.636 177.487 175.800 0.085 0.000 1.109 84 F CA -0.521 57.535 58.000 0.093 0.000 1.232 84 F CB 0.745 39.787 39.000 0.071 0.000 1.157 84 F HN 0.489 nan 8.300 nan 0.000 0.564 85 K N 0.973 121.541 120.400 0.280 0.000 2.001 85 K HA -0.046 4.275 4.320 0.001 0.000 0.208 85 K C 0.298 176.985 176.600 0.145 0.000 1.048 85 K CA 1.113 57.499 56.287 0.164 0.000 0.932 85 K CB 0.046 32.623 32.500 0.129 0.000 0.715 85 K HN 0.460 nan 8.250 nan 0.000 0.437 86 S N -0.171 115.611 115.700 0.136 0.000 2.614 86 S HA 0.311 4.781 4.470 0.001 0.000 0.288 86 S C -1.816 172.815 174.600 0.052 0.000 1.137 86 S CA -0.831 57.420 58.200 0.085 0.000 0.992 86 S CB 1.117 64.346 63.200 0.048 0.000 1.026 86 S HN 0.295 nan 8.310 nan 0.000 0.486 87 E N 3.426 123.667 120.200 0.069 0.000 2.222 87 E HA 0.533 4.884 4.350 0.001 0.000 0.267 87 E C -0.693 175.918 176.600 0.019 0.000 0.884 87 E CA -0.748 55.669 56.400 0.030 0.000 0.764 87 E CB 1.176 30.983 29.700 0.178 0.000 1.169 87 E HN 0.713 nan 8.360 nan 0.000 0.413 88 c N 3.944 122.534 118.600 -0.015 0.000 2.639 88 c HA 0.336 4.906 4.570 0.001 0.000 0.360 88 c C -2.027 172.090 174.090 0.046 0.000 1.351 88 c CA -1.043 55.294 56.329 0.013 0.000 2.408 88 c CB -0.480 42.031 42.510 0.001 0.000 2.517 88 c HN 0.688 nan 8.230 nan 0.000 0.696 89 P HA 0.226 nan 4.420 nan 0.000 0.268 89 P C -0.843 176.476 177.300 0.032 0.000 1.205 89 P CA 0.253 63.399 63.100 0.077 0.000 0.771 89 P CB 0.336 32.124 31.700 0.148 0.000 0.858 90 V N 2.720 122.654 119.914 0.032 0.000 2.555 90 V HA 0.362 4.482 4.120 0.001 0.000 0.302 90 V C 0.108 176.213 176.094 0.018 0.000 1.038 90 V CA -0.349 61.972 62.300 0.035 0.000 0.887 90 V CB 1.934 33.815 31.823 0.095 0.000 0.991 90 V HN 0.488 nan 8.190 nan 0.000 0.434 91 S N 3.349 119.043 115.700 -0.009 0.000 2.438 91 S HA 0.522 4.993 4.470 0.001 0.000 0.293 91 S C -0.172 174.454 174.600 0.044 0.000 1.141 91 S CA -0.341 57.847 58.200 -0.020 0.000 1.080 91 S CB 0.549 63.697 63.200 -0.087 0.000 0.978 91 S HN 0.817 nan 8.310 nan 0.000 0.479 92 T N 6.041 120.643 114.554 0.079 0.000 2.797 92 T HA 0.568 4.918 4.350 0.001 0.000 0.279 92 T C -0.394 174.385 174.700 0.132 0.000 0.991 92 T CA -0.584 61.580 62.100 0.107 0.000 0.979 92 T CB 0.912 69.900 68.868 0.199 0.000 0.943 92 T HN 0.617 nan 8.240 nan 0.000 0.444 93 R N 1.453 122.000 120.500 0.078 0.000 2.626 93 R HA 0.355 4.695 4.340 0.001 0.000 0.274 93 R C -1.369 174.781 176.300 -0.249 0.000 1.031 93 R CA -0.907 55.176 56.100 -0.029 0.000 0.898 93 R CB 1.790 32.035 30.300 -0.090 0.000 1.222 93 R HN 0.514 nan 8.270 nan 0.000 0.455 94 D N 0.831 120.767 120.400 -0.774 0.000 2.341 94 D HA 0.192 4.832 4.640 0.001 0.000 0.245 94 D C -1.050 174.881 176.300 -0.616 0.000 1.106 94 D CA 0.026 53.277 54.000 -1.249 0.000 0.905 94 D CB 1.226 40.985 40.800 -1.736 0.000 1.202 94 D HN 0.387 nan 8.370 nan 0.000 0.426 95 c N 3.336 121.632 118.600 -0.507 0.000 2.481 95 c HA 0.579 5.149 4.570 0.001 0.000 0.324 95 c C -0.719 173.181 174.090 -0.318 0.000 1.170 95 c CA -0.529 55.597 56.329 -0.338 0.000 1.361 95 c CB 0.541 42.888 42.510 -0.273 0.000 1.977 95 c HN 0.751 nan 8.230 nan 0.000 0.459 96 E N 6.568 126.604 120.200 -0.273 0.000 3.386 96 E HA 0.352 4.703 4.350 0.001 0.000 0.236 96 E C -2.480 173.989 176.600 -0.218 0.000 1.227 96 E CA -1.081 55.176 56.400 -0.239 0.000 0.970 96 E CB 1.031 30.603 29.700 -0.214 0.000 1.343 96 E HN 0.712 nan 8.360 nan 0.000 0.397 97 P HA 0.018 nan 4.420 nan 0.000 0.275 97 P C 0.748 177.912 177.300 -0.226 0.000 1.228 97 P CA -0.237 62.688 63.100 -0.292 0.000 0.786 97 P CB 1.827 33.262 31.700 -0.441 0.000 0.927 98 V N -0.353 119.483 119.914 -0.131 0.000 3.644 98 V HA 0.293 4.414 4.120 0.001 0.000 0.267 98 V C 0.555 176.662 176.094 0.021 0.000 1.277 98 V CA 0.315 62.605 62.300 -0.018 0.000 1.096 98 V CB -1.273 30.599 31.823 0.083 0.000 0.828 98 V HN 0.531 nan 8.190 nan 0.000 0.446 99 F N -0.503 119.334 119.950 -0.188 0.000 2.626 99 F HA 0.982 5.510 4.527 0.001 0.000 0.311 99 F C -0.402 175.151 175.800 -0.413 0.000 1.088 99 F CA -0.531 57.267 58.000 -0.337 0.000 0.949 99 F CB 1.412 40.310 39.000 -0.170 0.000 1.322 99 F HN 0.147 nan 8.300 nan 0.000 0.461 100 G N 0.883 109.316 108.800 -0.612 0.000 2.632 100 G HA2 0.489 4.449 3.960 0.001 0.000 0.292 100 G HA3 0.489 4.449 3.960 0.001 0.000 0.292 100 G C -2.801 171.951 174.900 -0.246 0.000 1.465 100 G CA -0.913 43.881 45.100 -0.510 0.000 0.824 100 G HN 0.691 nan 8.290 nan 0.000 0.509 101 Y N 1.243 121.672 120.300 0.215 0.000 2.331 101 Y HA 0.504 5.055 4.550 0.001 0.000 0.338 101 Y C 1.458 177.439 175.900 0.134 0.000 0.992 101 Y CA -0.387 57.826 58.100 0.188 0.000 1.121 101 Y CB 1.793 40.359 38.460 0.176 0.000 1.184 101 Y HN 0.736 nan 8.280 nan 0.000 0.469 102 T N -1.828 112.735 114.554 0.016 0.000 2.701 102 T HA 0.047 4.397 4.350 0.001 0.000 0.303 102 T C 1.413 176.044 174.700 -0.116 0.000 1.030 102 T CA -0.600 61.301 62.100 -0.331 0.000 1.010 102 T CB 0.583 69.205 68.868 -0.410 0.000 1.007 102 T HN 0.438 nan 8.240 nan 0.000 0.532 103 V N 1.306 121.109 119.914 -0.185 0.000 2.324 103 V HA -0.167 3.953 4.120 0.001 0.000 0.250 103 V C 2.918 178.981 176.094 -0.052 0.000 1.060 103 V CA 2.443 64.686 62.300 -0.094 0.000 1.042 103 V CB -1.469 30.285 31.823 -0.114 0.000 0.650 103 V HN 1.073 nan 8.190 nan 0.000 0.450 104 A N -1.212 121.572 122.820 -0.061 0.000 2.235 104 A HA 0.358 4.679 4.320 0.001 0.000 0.208 104 A C 1.988 179.582 177.584 0.016 0.000 1.172 104 A CA 1.153 53.175 52.037 -0.025 0.000 0.786 104 A CB -0.516 18.463 19.000 -0.034 0.000 0.804 104 A HN 1.242 nan 8.150 nan 0.000 0.479 105 G N -0.660 108.169 108.800 0.048 0.000 2.176 105 G HA2 -0.256 3.704 3.960 0.001 0.000 0.253 105 G HA3 -0.256 3.704 3.960 0.001 0.000 0.253 105 G C -0.053 174.986 174.900 0.231 0.000 0.979 105 G CA 0.332 45.502 45.100 0.117 0.000 0.641 105 G HN 0.661 nan 8.290 nan 0.000 0.530 106 E N -0.414 119.888 120.200 0.170 0.000 2.390 106 E HA 0.501 4.851 4.350 0.001 0.000 0.261 106 E C -0.076 176.687 176.600 0.272 0.000 1.076 106 E CA -0.669 55.853 56.400 0.203 0.000 0.905 106 E CB 0.831 30.583 29.700 0.087 0.000 0.984 106 E HN 0.307 nan 8.360 nan 0.000 0.427 107 F N 2.241 122.280 119.950 0.148 0.000 2.410 107 F HA 0.333 4.861 4.527 0.001 0.000 0.348 107 F C -0.207 175.591 175.800 -0.004 0.000 1.106 107 F CA -0.349 57.622 58.000 -0.049 0.000 1.163 107 F CB 0.537 39.522 39.000 -0.025 0.000 1.129 107 F HN 0.201 nan 8.300 nan 0.000 0.516 108 R N 4.163 124.094 120.500 -0.948 0.000 2.740 108 R HA 0.495 4.836 4.340 0.001 0.000 0.273 108 R C -1.724 174.211 176.300 -0.608 0.000 0.998 108 R CA -1.063 54.753 56.100 -0.472 0.000 0.900 108 R CB 1.908 32.187 30.300 -0.034 0.000 1.223 108 R HN 0.489 nan 8.270 nan 0.000 0.466 109 V N 3.817 123.627 119.914 -0.174 0.000 2.364 109 V HA 0.382 4.502 4.120 0.001 0.000 0.272 109 V C 0.499 176.608 176.094 0.024 0.000 1.036 109 V CA -0.434 61.857 62.300 -0.015 0.000 0.880 109 V CB 1.083 33.009 31.823 0.173 0.000 0.991 109 V HN 0.483 nan 8.190 nan 0.000 0.460 110 I N 5.402 125.937 120.570 -0.059 0.000 2.342 110 I HA 0.262 4.432 4.170 0.001 0.000 0.291 110 I C 0.068 176.197 176.117 0.020 0.000 1.010 110 I CA -0.617 60.634 61.300 -0.081 0.000 1.308 110 I CB 1.721 39.533 38.000 -0.313 0.000 1.400 110 I HN 0.261 nan 8.210 nan 0.000 0.488 111 V N 7.131 127.113 119.914 0.113 0.000 2.485 111 V HA 0.047 4.167 4.120 0.001 0.000 0.287 111 V C 0.102 176.296 176.094 0.166 0.000 1.022 111 V CA 0.002 62.417 62.300 0.191 0.000 1.067 111 V CB 0.142 32.140 31.823 0.290 0.000 0.967 111 V HN 0.636 nan 8.190 nan 0.000 0.479 112 Q N 3.814 123.679 119.800 0.110 0.000 2.274 112 Q HA 0.673 5.013 4.340 0.001 0.000 0.268 112 Q C -0.553 175.490 176.000 0.072 0.000 1.015 112 Q CA -0.339 55.486 55.803 0.037 0.000 0.775 112 Q CB 2.249 30.972 28.738 -0.025 0.000 1.256 112 Q HN 0.801 nan 8.270 nan 0.000 0.442 113 A N 3.927 126.803 122.820 0.092 0.000 3.266 113 A HA 0.505 4.825 4.320 0.001 0.000 0.310 113 A C -2.101 175.527 177.584 0.073 0.000 1.066 113 A CA -1.094 50.994 52.037 0.086 0.000 0.839 113 A CB 0.705 19.770 19.000 0.109 0.000 1.192 113 A HN 0.296 nan 8.150 nan 0.000 0.496 114 P HA -0.211 nan 4.420 nan 0.000 0.215 114 P C 1.748 179.076 177.300 0.046 0.000 1.157 114 P CA 1.172 64.287 63.100 0.025 0.000 0.874 114 P CB 0.181 31.884 31.700 0.005 0.000 0.790 115 R N -0.205 120.321 120.500 0.044 0.000 2.073 115 R HA -0.111 4.230 4.340 0.001 0.000 0.234 115 R C 2.092 178.433 176.300 0.069 0.000 1.134 115 R CA 1.802 57.930 56.100 0.046 0.000 0.952 115 R CB -0.875 29.447 30.300 0.036 0.000 0.850 115 R HN 0.076 nan 8.270 nan 0.000 0.433 116 A N -0.709 122.167 122.820 0.093 0.000 2.067 116 A HA 0.098 4.418 4.320 0.001 0.000 0.219 116 A C 1.481 179.199 177.584 0.223 0.000 1.158 116 A CA 1.276 53.399 52.037 0.143 0.000 0.661 116 A CB -0.255 18.840 19.000 0.158 0.000 0.801 116 A HN 0.640 nan 8.150 nan 0.000 0.452 117 G N -2.941 105.975 108.800 0.194 0.000 2.148 117 G HA2 -0.180 3.781 3.960 0.001 0.000 0.203 117 G HA3 -0.180 3.781 3.960 0.001 0.000 0.203 117 G C -0.110 174.968 174.900 0.297 0.000 0.993 117 G CA 0.066 45.304 45.100 0.231 0.000 0.661 117 G HN 0.821 nan 8.290 nan 0.000 0.518 118 F N 2.381 122.328 119.950 -0.005 0.000 2.427 118 F HA 0.790 5.318 4.527 0.001 0.000 0.348 118 F C 0.192 175.955 175.800 -0.061 0.000 1.125 118 F CA -1.157 56.750 58.000 -0.154 0.000 0.989 118 F CB 0.922 39.578 39.000 -0.572 0.000 1.165 118 F HN 0.072 nan 8.300 nan 0.000 0.442 119 R N 5.088 125.207 120.500 -0.636 0.000 2.574 119 R HA 0.381 4.721 4.340 0.001 0.000 0.288 119 R C -1.321 174.641 176.300 -0.564 0.000 1.004 119 R CA -0.994 54.821 56.100 -0.475 0.000 0.895 119 R CB 2.597 32.768 30.300 -0.216 0.000 1.191 119 R HN 0.631 nan 8.270 nan 0.000 0.444 120 Q N 1.860 121.396 119.800 -0.440 0.000 2.322 120 Q HA 0.491 4.831 4.340 0.001 0.000 0.265 120 Q C -0.998 174.885 176.000 -0.196 0.000 0.985 120 Q CA -0.592 55.039 55.803 -0.285 0.000 0.849 120 Q CB 2.361 30.965 28.738 -0.224 0.000 1.274 120 Q HN 0.495 nan 8.270 nan 0.000 0.449 121 c N 1.995 120.527 118.600 -0.114 0.000 2.626 121 c HA 0.779 5.350 4.570 0.001 0.000 0.310 121 c C -0.686 173.361 174.090 -0.072 0.000 1.191 121 c CA -0.564 55.682 56.329 -0.138 0.000 1.517 121 c CB 1.757 44.189 42.510 -0.131 0.000 2.102 121 c HN 0.644 nan 8.230 nan 0.000 0.479 122 V N 2.056 121.877 119.914 -0.154 0.000 2.577 122 V HA 0.276 4.396 4.120 0.001 0.000 0.294 122 V C -1.068 175.001 176.094 -0.042 0.000 1.052 122 V CA -0.633 61.620 62.300 -0.078 0.000 0.891 122 V CB 0.856 32.532 31.823 -0.245 0.000 1.017 122 V HN 0.938 nan 8.190 nan 0.000 0.436 123 W N 3.422 124.655 121.300 -0.112 0.000 2.251 123 W HA 0.412 5.073 4.660 0.001 0.000 0.327 123 W C 0.621 176.928 176.519 -0.354 0.000 1.361 123 W CA 0.211 57.417 57.345 -0.232 0.000 1.234 123 W CB 0.468 29.781 29.460 -0.244 0.000 1.212 123 W HN 0.426 nan 8.180 nan 0.000 0.557 124 Q N 2.900 122.601 119.800 -0.165 0.000 2.241 124 Q HA 0.265 4.606 4.340 0.001 0.000 0.254 124 Q C -1.010 174.827 176.000 -0.272 0.000 0.917 124 Q CA -0.689 55.018 55.803 -0.161 0.000 0.919 124 Q CB 1.419 30.097 28.738 -0.099 0.000 1.237 124 Q HN 0.499 nan 8.270 nan 0.000 0.434 125 H N 0.420 119.541 119.070 0.085 0.000 2.860 125 H HA 0.415 4.971 4.556 0.001 0.000 0.312 125 H C -0.568 174.785 175.328 0.042 0.000 0.995 125 H CA -0.455 55.636 56.048 0.071 0.000 1.311 125 H CB 1.193 31.003 29.762 0.080 0.000 1.478 125 H HN 0.209 nan 8.280 nan 0.000 0.508 126 K N 1.321 121.782 120.400 0.102 0.000 2.295 126 K HA 0.467 4.787 4.320 0.001 0.000 0.239 126 K C -0.539 176.066 176.600 0.009 0.000 0.991 126 K CA -0.947 55.365 56.287 0.042 0.000 0.845 126 K CB 2.027 34.527 32.500 0.001 0.000 1.197 126 K HN 0.463 nan 8.250 nan 0.000 0.441 127 c N 2.392 120.985 118.600 -0.011 0.000 2.592 127 c HA 0.038 4.608 4.570 0.001 0.000 0.408 127 c C 2.079 176.111 174.090 -0.097 0.000 1.436 127 c CA -0.050 56.261 56.329 -0.032 0.000 1.595 127 c CB -0.792 41.705 42.510 -0.022 0.000 2.487 127 c HN 0.917 nan 8.230 nan 0.000 0.610 128 R N 1.926 122.324 120.500 -0.170 0.000 2.103 128 R HA -0.104 4.236 4.340 0.001 0.000 0.242 128 R C 0.249 176.103 176.300 -0.743 0.000 1.142 128 R CA 1.925 57.741 56.100 -0.474 0.000 0.960 128 R CB -0.048 29.906 30.300 -0.577 0.000 0.858 128 R HN 0.735 nan 8.270 nan 0.000 0.439 129 F N 0.205 120.151 119.950 -0.008 0.000 2.739 129 F HA 0.408 4.935 4.527 0.001 0.000 0.345 129 F C 1.061 176.848 175.800 -0.021 0.000 1.373 129 F CA -0.105 57.887 58.000 -0.013 0.000 1.160 129 F CB 0.885 39.874 39.000 -0.018 0.000 1.137 129 F HN 0.335 nan 8.300 nan 0.000 0.524 130 G N 0.743 109.575 108.800 0.053 0.000 2.634 130 G HA2 -0.307 3.653 3.960 0.001 0.000 0.309 130 G HA3 -0.307 3.653 3.960 0.001 0.000 0.309 130 G C 0.417 175.332 174.900 0.024 0.000 1.265 130 G CA 0.267 45.386 45.100 0.032 0.000 0.998 130 G HN 0.344 nan 8.290 nan 0.000 0.551 131 S N 2.564 118.269 115.700 0.008 0.000 2.835 131 S HA 0.330 4.800 4.470 0.001 0.000 0.194 131 S C 0.633 175.206 174.600 -0.045 0.000 1.364 131 S CA -0.057 58.125 58.200 -0.030 0.000 1.167 131 S CB -0.408 62.766 63.200 -0.044 0.000 1.223 131 S HN 0.820 nan 8.310 nan 0.000 0.512 132 N N 0.935 119.623 118.700 -0.020 0.000 2.408 132 N HA 0.162 4.902 4.740 0.001 0.000 0.260 132 N C -0.047 175.402 175.510 -0.102 0.000 1.242 132 N CA -0.518 52.506 53.050 -0.044 0.000 0.959 132 N CB 0.425 38.901 38.487 -0.018 0.000 1.201 132 N HN 0.303 nan 8.380 nan 0.000 0.511 133 S N -1.481 114.153 115.700 -0.111 0.000 2.576 133 S HA 0.290 4.760 4.470 0.001 0.000 0.276 133 S C 1.115 175.645 174.600 -0.117 0.000 1.339 133 S CA -0.346 57.769 58.200 -0.142 0.000 1.039 133 S CB 0.326 63.469 63.200 -0.095 0.000 0.902 133 S HN 0.913 nan 8.310 nan 0.000 0.516 134 c N 0.627 119.150 118.600 -0.128 0.000 3.984 134 c HA 0.581 5.152 4.570 0.001 0.000 0.569 134 c C 1.332 175.348 174.090 -0.124 0.000 1.383 134 c CA 0.161 56.424 56.329 -0.111 0.000 2.516 134 c CB -0.963 41.489 42.510 -0.096 0.000 3.723 134 c HN 0.937 nan 8.230 nan 0.000 0.541 135 G N -0.296 108.448 108.800 -0.094 0.000 2.531 135 G HA2 0.419 4.379 3.960 0.001 0.000 0.253 135 G HA3 0.419 4.379 3.960 0.001 0.000 0.253 135 G C -0.005 174.834 174.900 -0.101 0.000 1.439 135 G CA -0.154 44.903 45.100 -0.071 0.000 1.056 135 G HN 0.377 nan 8.290 nan 0.000 0.555 136 Y N 0.487 120.799 120.300 0.020 0.000 2.546 136 Y HA 0.076 4.626 4.550 0.001 0.000 0.287 136 Y C 1.549 177.476 175.900 0.046 0.000 1.158 136 Y CA 0.981 59.097 58.100 0.025 0.000 1.307 136 Y CB 0.388 38.863 38.460 0.025 0.000 1.036 136 Y HN 0.508 nan 8.280 nan 0.000 0.532 137 N N -2.375 116.439 118.700 0.190 0.000 2.066 137 N HA 0.102 4.843 4.740 0.001 0.000 0.223 137 N C 0.079 175.708 175.510 0.200 0.000 1.403 137 N CA 0.433 53.608 53.050 0.208 0.000 0.766 137 N CB -0.639 37.977 38.487 0.215 0.000 1.207 137 N HN 0.083 nan 8.380 nan 0.000 0.545 138 G N 0.272 109.101 108.800 0.049 0.000 2.535 138 G HA2 0.609 4.570 3.960 0.001 0.000 0.303 138 G HA3 0.609 4.570 3.960 0.001 0.000 0.303 138 G C -0.804 173.908 174.900 -0.313 0.000 1.237 138 G CA -0.651 44.406 45.100 -0.071 0.000 0.986 138 G HN 0.310 nan 8.290 nan 0.000 0.494 139 R N -1.033 119.254 120.500 -0.354 0.000 2.604 139 R HA 0.328 4.668 4.340 0.001 0.000 0.281 139 R C -1.328 174.834 176.300 -0.230 0.000 1.020 139 R CA -0.615 55.236 56.100 -0.414 0.000 0.899 139 R CB 1.392 31.274 30.300 -0.697 0.000 1.205 139 R HN 0.534 nan 8.270 nan 0.000 0.450 140 c N 3.319 121.817 118.600 -0.170 0.000 2.627 140 c HA 0.347 4.917 4.570 0.001 0.000 0.404 140 c C 0.124 174.148 174.090 -0.110 0.000 1.340 140 c CA 0.176 56.435 56.329 -0.117 0.000 1.758 140 c CB -0.279 42.195 42.510 -0.060 0.000 2.501 140 c HN 0.586 nan 8.230 nan 0.000 0.588 141 T N 3.053 117.533 114.554 -0.123 0.000 2.861 141 T HA 0.304 4.654 4.350 0.001 0.000 0.287 141 T C -0.567 174.076 174.700 -0.095 0.000 1.003 141 T CA -0.437 61.603 62.100 -0.100 0.000 0.977 141 T CB 1.587 70.394 68.868 -0.101 0.000 0.996 141 T HN 0.593 nan 8.240 nan 0.000 0.448 142 Q N 2.420 122.188 119.800 -0.053 0.000 2.286 142 Q HA 0.279 4.620 4.340 0.001 0.000 0.267 142 Q C -0.352 175.636 176.000 -0.019 0.000 1.028 142 Q CA 0.110 55.897 55.803 -0.027 0.000 0.901 142 Q CB 0.641 29.372 28.738 -0.011 0.000 1.183 142 Q HN 0.640 nan 8.270 nan 0.000 0.392 143 Q N 3.231 123.035 119.800 0.006 0.000 2.235 143 Q HA 0.589 4.930 4.340 0.001 0.000 0.256 143 Q C -0.967 175.063 176.000 0.049 0.000 0.951 143 Q CA -0.593 55.237 55.803 0.045 0.000 0.890 143 Q CB 1.082 29.908 28.738 0.147 0.000 1.279 143 Q HN 0.678 nan 8.270 nan 0.000 0.444 144 R N 0.996 121.503 120.500 0.010 0.000 2.888 144 R HA 0.704 5.044 4.340 0.001 0.000 0.264 144 R C -1.167 175.057 176.300 -0.126 0.000 1.045 144 R CA -0.767 55.307 56.100 -0.043 0.000 0.962 144 R CB 2.259 32.530 30.300 -0.048 0.000 1.210 144 R HN 0.662 nan 8.270 nan 0.000 0.479 145 S N -0.592 114.951 115.700 -0.262 0.000 2.903 145 S HA 0.687 5.158 4.470 0.001 0.000 0.314 145 S C -1.635 172.717 174.600 -0.413 0.000 1.177 145 S CA -0.581 57.341 58.200 -0.463 0.000 0.859 145 S CB 1.864 64.466 63.200 -0.998 0.000 1.265 145 S HN 0.181 nan 8.310 nan 0.000 0.584 146 V N 2.056 121.696 119.914 -0.457 0.000 2.638 146 V HA 0.681 4.801 4.120 0.001 0.000 0.306 146 V C -0.631 175.352 176.094 -0.185 0.000 1.052 146 V CA -0.537 61.619 62.300 -0.240 0.000 0.885 146 V CB 1.484 33.224 31.823 -0.138 0.000 0.999 146 V HN 0.816 nan 8.190 nan 0.000 0.424 147 V N 2.540 122.421 119.914 -0.056 0.000 2.864 147 V HA 0.732 4.853 4.120 0.001 0.000 0.314 147 V C -0.475 175.706 176.094 0.145 0.000 1.073 147 V CA -1.048 61.294 62.300 0.069 0.000 0.956 147 V CB 2.145 33.923 31.823 -0.075 0.000 1.023 147 V HN 0.801 nan 8.190 nan 0.000 0.435 148 R N 2.540 123.168 120.500 0.213 0.000 2.393 148 R HA 0.794 5.135 4.340 0.001 0.000 0.310 148 R C -1.341 175.115 176.300 0.260 0.000 0.968 148 R CA -0.578 55.651 56.100 0.215 0.000 0.867 148 R CB 1.829 32.227 30.300 0.163 0.000 1.124 148 R HN 0.724 nan 8.270 nan 0.000 0.450 149 L N 1.878 123.276 121.223 0.291 0.000 2.371 149 L HA 0.476 4.816 4.340 0.001 0.000 0.262 149 L C -0.270 176.712 176.870 0.187 0.000 1.006 149 L CA -1.376 53.584 54.840 0.200 0.000 0.818 149 L CB 2.421 44.485 42.059 0.009 0.000 1.354 149 L HN 0.225 nan 8.230 nan 0.000 0.415 150 V N 0.994 120.973 119.914 0.110 0.000 2.521 150 V HA 0.223 4.344 4.120 0.001 0.000 0.286 150 V C 0.607 176.765 176.094 0.108 0.000 1.034 150 V CA -0.045 62.266 62.300 0.019 0.000 1.045 150 V CB 0.828 32.499 31.823 -0.254 0.000 0.974 150 V HN 0.921 nan 8.190 nan 0.000 0.480 151 T N 2.598 117.248 114.554 0.160 0.000 2.949 151 T HA 0.630 4.981 4.350 0.001 0.000 0.287 151 T C -0.999 173.869 174.700 0.280 0.000 1.034 151 T CA -0.718 61.502 62.100 0.200 0.000 1.018 151 T CB 1.769 70.754 68.868 0.195 0.000 1.135 151 T HN 0.434 nan 8.240 nan 0.000 0.532 152 Y N 1.957 122.307 120.300 0.083 0.000 2.341 152 Y HA 0.527 5.078 4.550 0.001 0.000 0.338 152 Y C -0.487 175.394 175.900 -0.032 0.000 0.965 152 Y CA -1.715 56.384 58.100 -0.002 0.000 1.108 152 Y CB 1.356 39.821 38.460 0.008 0.000 1.180 152 Y HN 0.824 nan 8.280 nan 0.000 0.458 153 N N 6.352 124.761 118.700 -0.486 0.000 2.406 153 N HA 0.110 4.850 4.740 0.001 0.000 0.251 153 N C 0.399 175.406 175.510 -0.838 0.000 1.069 153 N CA 0.231 53.005 53.050 -0.460 0.000 0.947 153 N CB 0.743 39.065 38.487 -0.275 0.000 1.111 153 N HN 1.023 nan 8.380 nan 0.000 0.497 154 L N 2.544 123.410 121.223 -0.595 0.000 2.046 154 L HA -0.154 4.187 4.340 0.001 0.000 0.208 154 L C 2.146 178.838 176.870 -0.296 0.000 1.077 154 L CA 1.366 55.919 54.840 -0.478 0.000 0.747 154 L CB -0.223 41.735 42.059 -0.168 0.000 0.896 154 L HN 0.638 nan 8.230 nan 0.000 0.432 155 E N 0.841 120.920 120.200 -0.202 0.000 2.001 155 E HA -0.298 4.053 4.350 0.001 0.000 0.195 155 E C 1.961 178.484 176.600 -0.129 0.000 1.002 155 E CA 1.681 58.007 56.400 -0.125 0.000 0.819 155 E CB -0.182 29.466 29.700 -0.087 0.000 0.769 155 E HN 0.152 nan 8.360 nan 0.000 0.454 156 K N 0.146 120.458 120.400 -0.147 0.000 2.522 156 K HA -0.059 4.262 4.320 0.001 0.000 0.194 156 K C -0.525 175.989 176.600 -0.143 0.000 1.026 156 K CA 0.786 57.005 56.287 -0.114 0.000 1.119 156 K CB -0.182 32.268 32.500 -0.082 0.000 0.856 156 K HN 0.177 nan 8.250 nan 0.000 0.513 157 D N -0.090 120.171 120.400 -0.231 0.000 2.733 157 D HA -0.191 4.450 4.640 0.001 0.000 0.232 157 D C -0.188 176.014 176.300 -0.163 0.000 1.161 157 D CA 1.454 55.339 54.000 -0.191 0.000 0.653 157 D CB -0.861 39.927 40.800 -0.021 0.000 1.052 157 D HN 0.556 nan 8.370 nan 0.000 0.424 158 G N -1.270 107.360 108.800 -0.283 0.000 2.533 158 G HA2 0.609 4.569 3.960 0.001 0.000 0.304 158 G HA3 0.609 4.569 3.960 0.001 0.000 0.304 158 G C -0.590 174.170 174.900 -0.233 0.000 1.263 158 G CA -0.974 44.000 45.100 -0.210 0.000 0.964 158 G HN 0.012 nan 8.290 nan 0.000 0.479 159 F N -0.535 119.519 119.950 0.174 0.000 2.370 159 F HA 0.793 5.321 4.527 0.001 0.000 0.324 159 F C 0.252 176.083 175.800 0.051 0.000 1.116 159 F CA -0.715 57.339 58.000 0.090 0.000 1.123 159 F CB 1.771 40.736 39.000 -0.059 0.000 1.238 159 F HN 0.295 nan 8.300 nan 0.000 0.536 160 L N 0.728 122.074 121.223 0.205 0.000 2.612 160 L HA 0.458 4.798 4.340 0.001 0.000 0.256 160 L C -1.468 175.455 176.870 0.087 0.000 0.949 160 L CA -0.405 54.507 54.840 0.119 0.000 0.867 160 L CB 1.726 43.833 42.059 0.080 0.000 1.417 160 L HN 0.700 nan 8.230 nan 0.000 0.414 161 c N 2.136 120.778 118.600 0.069 0.000 2.452 161 c HA 0.767 5.337 4.570 0.001 0.000 0.379 161 c C -0.134 173.987 174.090 0.051 0.000 1.275 161 c CA -0.532 55.842 56.329 0.074 0.000 2.056 161 c CB 0.372 42.923 42.510 0.069 0.000 2.506 161 c HN 0.647 nan 8.230 nan 0.000 0.560 162 E N 0.877 121.117 120.200 0.065 0.000 2.408 162 E HA 0.373 4.723 4.350 0.001 0.000 0.275 162 E C -1.291 175.180 176.600 -0.215 0.000 0.935 162 E CA -0.421 55.911 56.400 -0.113 0.000 0.775 162 E CB 2.225 31.804 29.700 -0.202 0.000 1.277 162 E HN 0.553 nan 8.360 nan 0.000 0.455 163 S N 1.028 116.475 115.700 -0.422 0.000 2.480 163 S HA 0.623 5.094 4.470 0.001 0.000 0.286 163 S C -0.833 173.371 174.600 -0.661 0.000 1.180 163 S CA -0.484 57.510 58.200 -0.342 0.000 1.075 163 S CB 0.137 63.219 63.200 -0.196 0.000 0.996 163 S HN 0.246 nan 8.310 nan 0.000 0.487 164 F N 1.033 120.942 119.950 -0.068 0.000 2.576 164 F HA 0.497 5.024 4.527 0.001 0.000 0.313 164 F C 0.581 176.318 175.800 -0.105 0.000 1.078 164 F CA -1.113 56.837 58.000 -0.084 0.000 0.921 164 F CB 1.442 40.374 39.000 -0.113 0.000 1.232 164 F HN 0.255 nan 8.300 nan 0.000 0.459 165 R N 0.674 121.227 120.500 0.089 0.000 2.390 165 R HA 0.510 4.850 4.340 0.001 0.000 0.291 165 R C -0.414 175.874 176.300 -0.021 0.000 1.070 165 R CA -0.315 55.781 56.100 -0.007 0.000 1.014 165 R CB 1.550 31.844 30.300 -0.010 0.000 1.007 165 R HN 0.641 nan 8.270 nan 0.000 0.466 166 T N 1.699 116.201 114.554 -0.086 0.000 2.876 166 T HA 0.255 4.605 4.350 0.001 0.000 0.289 166 T C -0.643 174.032 174.700 -0.040 0.000 1.014 166 T CA -0.485 61.573 62.100 -0.070 0.000 0.986 166 T CB 0.793 69.614 68.868 -0.079 0.000 1.021 166 T HN 0.589 nan 8.240 nan 0.000 0.458 167 c N 4.284 122.893 118.600 0.015 0.000 2.349 167 c HA 0.346 4.916 4.570 0.001 0.000 0.348 167 c C 2.042 176.235 174.090 0.172 0.000 1.223 167 c CA -0.806 55.559 56.329 0.060 0.000 1.746 167 c CB -1.744 40.791 42.510 0.042 0.000 2.360 167 c HN 1.074 nan 8.230 nan 0.000 0.533 168 c N 1.954 120.662 118.600 0.180 0.000 3.019 168 c HA 0.642 5.212 4.570 0.001 0.000 0.295 168 c C 0.913 175.122 174.090 0.198 0.000 1.256 168 c CA 0.315 56.799 56.329 0.258 0.000 1.706 168 c CB -1.203 41.453 42.510 0.242 0.000 2.153 168 c HN 0.964 nan 8.230 nan 0.000 0.618 169 G N -1.441 107.487 108.800 0.214 0.000 2.441 169 G HA2 0.437 4.397 3.960 0.001 0.000 0.294 169 G HA3 0.437 4.397 3.960 0.001 0.000 0.294 169 G C -1.719 173.254 174.900 0.122 0.000 1.393 169 G CA 0.422 45.668 45.100 0.243 0.000 0.796 169 G HN 0.608 nan 8.290 nan 0.000 0.494 170 c N 2.717 121.341 118.600 0.040 0.000 3.445 170 c HA 0.597 5.167 4.570 0.001 0.000 0.213 170 c C -2.342 171.586 174.090 -0.270 0.000 1.319 170 c CA -1.714 54.558 56.329 -0.094 0.000 1.402 170 c CB -0.132 42.361 42.510 -0.028 0.000 1.819 170 c HN 0.540 nan 8.230 nan 0.000 0.491 171 P HA 0.085 nan 4.420 nan 0.000 0.271 171 P C 0.024 177.103 177.300 -0.369 0.000 1.216 171 P CA 0.306 62.906 63.100 -0.833 0.000 0.776 171 P CB 0.683 31.529 31.700 -1.423 0.000 0.881 172 c N 6.717 125.177 118.600 -0.234 0.000 2.345 172 c HA 0.238 4.809 4.570 0.001 0.000 0.349 172 c C 0.593 174.613 174.090 -0.118 0.000 1.130 172 c CA -0.605 55.638 56.329 -0.143 0.000 1.574 172 c CB -1.678 40.779 42.510 -0.088 0.000 2.108 172 c HN 0.399 nan 8.230 nan 0.000 0.516 173 R N 3.783 124.210 120.500 -0.122 0.000 2.536 173 R HA 0.318 4.658 4.340 0.001 0.000 0.279 173 R C 0.534 176.824 176.300 -0.017 0.000 1.001 173 R CA -0.173 55.892 56.100 -0.059 0.000 1.027 173 R CB 1.263 31.529 30.300 -0.057 0.000 1.096 173 R HN 0.810 nan 8.270 nan 0.000 0.502 174 S N 2.081 117.822 115.700 0.068 0.000 4.051 174 S HA 0.219 4.689 4.470 0.001 0.000 0.215 174 S C -0.013 174.791 174.600 0.341 0.000 1.289 174 S CA -0.461 57.850 58.200 0.186 0.000 0.907 174 S CB -1.182 62.123 63.200 0.174 0.000 1.603 174 S HN 0.475 nan 8.310 nan 0.000 0.453 175 F N 0.000 119.948 119.950 -0.003 0.000 2.286 175 F HA 0.000 4.527 4.527 0.001 0.000 0.279 175 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 175 F CB 0.000 39.001 39.000 0.001 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574