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 2vxx_1_D DATA FIRST_RESID 5 DATA SEQUENCE ALPRQAFGEM ADTVILLEKA TTTPICEGMN RLLASFQALY LQYQKHHFVV DATA SEQUENCE EGAEFYPLHQ FFQDCYEQVQ DHVHALGERL NGLGGVPVAG FQQLAALCCF DATA SEQUENCE TPEPEGAFNC RQMLSNDLQA EQAIIGVLRQ QATQAESLGD RATAYLYDQI DATA SEQUENCE LLKTEERAYH IGHFLANDSL KV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.006 0.000 1.274 5 A CA 0.000 52.039 52.037 0.003 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 L N 2.120 123.347 121.223 0.007 0.000 2.343 6 L HA 0.592 4.933 4.340 0.001 0.000 0.275 6 L C -1.514 175.364 176.870 0.013 0.000 1.056 6 L CA -1.737 53.110 54.840 0.011 0.000 0.804 6 L CB 1.138 43.205 42.059 0.012 0.000 1.203 6 L HN 0.704 nan 8.230 nan 0.000 0.440 7 P HA 0.153 nan 4.420 nan 0.000 0.274 7 P C -0.181 177.129 177.300 0.016 0.000 1.246 7 P CA -0.616 62.496 63.100 0.020 0.000 0.795 7 P CB 0.646 32.366 31.700 0.033 0.000 1.006 8 R N 0.074 120.582 120.500 0.013 0.000 2.236 8 R HA 0.023 4.364 4.340 0.001 0.000 0.208 8 R C 0.801 177.106 176.300 0.009 0.000 1.036 8 R CA 0.596 56.701 56.100 0.009 0.000 1.001 8 R CB 0.039 30.343 30.300 0.006 0.000 0.896 8 R HN 0.506 nan 8.270 nan 0.000 0.464 9 Q N 0.761 120.569 119.800 0.013 0.000 2.269 9 Q HA 0.497 4.838 4.340 0.001 0.000 0.263 9 Q C -1.469 174.546 176.000 0.025 0.000 0.983 9 Q CA -0.615 55.194 55.803 0.010 0.000 0.777 9 Q CB 2.149 30.887 28.738 -0.000 0.000 1.273 9 Q HN 0.341 nan 8.270 nan 0.000 0.440 10 A N 3.136 125.972 122.820 0.027 0.000 2.366 10 A HA 0.317 4.637 4.320 0.001 0.000 0.249 10 A C -0.553 177.075 177.584 0.074 0.000 1.084 10 A CA -0.285 51.788 52.037 0.060 0.000 0.794 10 A CB 0.179 19.210 19.000 0.051 0.000 1.034 10 A HN 0.789 nan 8.150 nan 0.000 0.491 11 F N 0.977 120.926 119.950 -0.001 0.000 2.518 11 F HA 0.406 4.933 4.527 0.001 0.000 0.359 11 F C 1.520 177.322 175.800 0.003 0.000 1.118 11 F CA 1.543 59.544 58.000 0.001 0.000 1.287 11 F CB 0.551 39.551 39.000 -0.001 0.000 1.132 11 F HN 1.113 nan 8.300 nan 0.000 0.587 12 G N 3.235 111.641 108.800 -0.656 0.000 2.267 12 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 12 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 12 G C 0.253 175.036 174.900 -0.196 0.000 0.998 12 G CA 0.264 45.158 45.100 -0.343 0.000 0.620 12 G HN 0.783 nan 8.290 nan 0.000 0.529 13 E N 0.689 120.797 120.200 -0.153 0.000 2.331 13 E HA 0.543 4.893 4.350 0.001 0.000 0.272 13 E C 0.261 176.803 176.600 -0.098 0.000 1.036 13 E CA -0.656 55.692 56.400 -0.088 0.000 0.864 13 E CB 0.234 29.906 29.700 -0.046 0.000 1.035 13 E HN 0.118 nan 8.360 nan 0.000 0.408 14 M N 2.728 122.287 119.600 -0.067 0.000 2.268 14 M HA 0.421 4.901 4.480 0.001 0.000 0.344 14 M C -0.338 175.940 176.300 -0.037 0.000 1.106 14 M CA -0.542 54.725 55.300 -0.056 0.000 1.010 14 M CB 1.098 33.670 32.600 -0.047 0.000 1.649 14 M HN 0.592 nan 8.290 nan 0.000 0.443 15 A N 2.624 125.424 122.820 -0.033 0.000 2.269 15 A HA 0.633 4.953 4.320 0.001 0.000 0.327 15 A C -0.327 177.245 177.584 -0.020 0.000 1.112 15 A CA -0.691 51.332 52.037 -0.023 0.000 0.865 15 A CB 0.592 19.581 19.000 -0.019 0.000 1.227 15 A HN 0.721 nan 8.150 nan 0.000 0.498 16 D N 0.570 120.961 120.400 -0.015 0.000 2.372 16 D HA 0.349 4.989 4.640 0.001 0.000 0.243 16 D C -0.044 176.248 176.300 -0.014 0.000 1.121 16 D CA 0.740 54.731 54.000 -0.014 0.000 0.898 16 D CB 1.166 41.959 40.800 -0.011 0.000 1.202 16 D HN 0.418 nan 8.370 nan 0.000 0.428 17 T N -0.709 113.837 114.554 -0.014 0.000 2.895 17 T HA 0.271 4.622 4.350 0.001 0.000 0.283 17 T C 1.275 175.968 174.700 -0.013 0.000 1.014 17 T CA -0.896 61.196 62.100 -0.014 0.000 1.037 17 T CB 1.134 69.992 68.868 -0.016 0.000 1.006 17 T HN 0.155 nan 8.240 nan 0.000 0.468 18 V N 3.814 123.720 119.914 -0.013 0.000 3.380 18 V HA 0.184 4.305 4.120 0.001 0.000 0.268 18 V C 1.518 177.604 176.094 -0.014 0.000 1.168 18 V CA 1.249 63.541 62.300 -0.012 0.000 1.156 18 V CB -1.297 30.519 31.823 -0.011 0.000 0.785 18 V HN 0.839 nan 8.190 nan 0.000 0.487 19 I N -1.870 118.690 120.570 -0.016 0.000 3.812 19 I HA 0.377 4.547 4.170 0.001 0.000 0.319 19 I C 0.642 176.748 176.117 -0.018 0.000 1.353 19 I CA -0.298 60.990 61.300 -0.019 0.000 1.170 19 I CB -0.457 37.529 38.000 -0.022 0.000 1.057 19 I HN 0.147 nan 8.210 nan 0.000 0.411 20 L N 0.282 121.496 121.223 -0.015 0.000 3.634 20 L HA -0.196 4.144 4.340 0.001 0.000 0.423 20 L C -0.632 176.230 176.870 -0.013 0.000 1.253 20 L CA 0.338 55.170 54.840 -0.013 0.000 0.885 20 L CB -2.098 39.953 42.059 -0.013 0.000 1.789 20 L HN 0.456 nan 8.230 nan 0.000 0.904 21 L N -0.121 121.095 121.223 -0.013 0.000 2.346 21 L HA 0.502 4.842 4.340 0.001 0.000 0.276 21 L C 0.709 177.573 176.870 -0.010 0.000 1.006 21 L CA -0.503 54.330 54.840 -0.011 0.000 0.817 21 L CB 2.072 44.124 42.059 -0.012 0.000 1.272 21 L HN 0.087 nan 8.230 nan 0.000 0.421 22 E N 1.618 121.814 120.200 -0.007 0.000 2.371 22 E HA 0.112 4.462 4.350 0.001 0.000 0.257 22 E C 0.451 177.047 176.600 -0.007 0.000 1.134 22 E CA -0.530 55.866 56.400 -0.007 0.000 0.919 22 E CB 1.001 30.698 29.700 -0.005 0.000 1.025 22 E HN 0.350 nan 8.360 nan 0.000 0.438 23 K N 0.980 121.375 120.400 -0.008 0.000 2.089 23 K HA -0.231 4.089 4.320 0.001 0.000 0.210 23 K C 1.765 178.361 176.600 -0.007 0.000 1.048 23 K CA 1.551 57.832 56.287 -0.010 0.000 0.926 23 K CB -0.490 32.003 32.500 -0.011 0.000 0.714 23 K HN 0.555 nan 8.250 nan 0.000 0.448 24 A N 0.575 123.392 122.820 -0.004 0.000 2.070 24 A HA -0.119 4.202 4.320 0.001 0.000 0.220 24 A C 2.190 179.775 177.584 0.002 0.000 1.159 24 A CA 1.971 54.007 52.037 -0.001 0.000 0.656 24 A CB -0.449 18.551 19.000 0.000 0.000 0.800 24 A HN 0.316 nan 8.150 nan 0.000 0.453 25 T N -0.802 113.753 114.554 0.002 0.000 2.953 25 T HA -0.055 4.295 4.350 0.001 0.000 0.247 25 T C 2.276 176.979 174.700 0.005 0.000 1.029 25 T CA 1.693 63.796 62.100 0.006 0.000 1.144 25 T CB -0.457 68.413 68.868 0.004 0.000 0.870 25 T HN 0.762 nan 8.240 nan 0.000 0.446 26 T N 0.767 115.319 114.554 -0.002 0.000 2.821 26 T HA -0.114 4.236 4.350 0.001 0.000 0.267 26 T C 2.051 176.747 174.700 -0.006 0.000 1.046 26 T CA 1.693 63.790 62.100 -0.005 0.000 1.139 26 T CB -1.052 67.808 68.868 -0.013 0.000 0.871 26 T HN 0.249 nan 8.240 nan 0.000 0.454 27 T N 3.188 117.737 114.554 -0.009 0.000 2.643 27 T HA -0.011 4.340 4.350 0.001 0.000 0.264 27 T C -0.330 174.367 174.700 -0.006 0.000 1.045 27 T CA 1.591 63.681 62.100 -0.015 0.000 1.155 27 T CB -1.275 67.583 68.868 -0.017 0.000 0.863 27 T HN 0.450 nan 8.240 nan 0.000 0.420 28 P HA 0.067 nan 4.420 nan 0.000 0.221 28 P C 1.513 178.836 177.300 0.037 0.000 1.150 28 P CA 0.911 64.021 63.100 0.017 0.000 0.800 28 P CB -0.227 31.485 31.700 0.019 0.000 0.787 29 I N -0.368 120.228 120.570 0.043 0.000 2.202 29 I HA -0.240 3.930 4.170 0.001 0.000 0.242 29 I C 2.633 178.797 176.117 0.079 0.000 1.091 29 I CA 1.379 62.724 61.300 0.076 0.000 1.368 29 I CB -0.796 37.237 38.000 0.054 0.000 1.058 29 I HN 0.021 nan 8.210 nan 0.000 0.410 30 C N 0.661 119.982 119.300 0.034 0.000 2.425 30 C HA -0.142 4.318 4.460 0.001 0.000 0.277 30 C C 2.647 177.649 174.990 0.020 0.000 1.280 30 C CA 0.869 59.899 59.018 0.020 0.000 1.744 30 C CB -1.068 26.658 27.740 -0.023 0.000 1.989 30 C HN 0.491 nan 8.230 nan 0.000 0.491 31 E N 0.297 120.502 120.200 0.007 0.000 2.077 31 E HA -0.107 4.243 4.350 0.001 0.000 0.193 31 E C 2.381 179.006 176.600 0.043 0.000 0.989 31 E CA 1.374 57.778 56.400 0.008 0.000 0.800 31 E CB -0.372 29.327 29.700 -0.000 0.000 0.746 31 E HN 0.730 nan 8.360 nan 0.000 0.452 32 G N 0.973 109.809 108.800 0.059 0.000 2.402 32 G HA2 -0.267 3.693 3.960 0.001 0.000 0.216 32 G HA3 -0.267 3.693 3.960 0.001 0.000 0.216 32 G C 1.548 176.511 174.900 0.106 0.000 1.162 32 G CA 0.584 45.723 45.100 0.065 0.000 0.777 32 G HN 0.115 nan 8.290 nan 0.000 0.539 33 M N 0.394 120.101 119.600 0.177 0.000 2.159 33 M HA -0.055 4.425 4.480 0.001 0.000 0.263 33 M C 2.336 178.740 176.300 0.173 0.000 1.063 33 M CA 1.169 56.613 55.300 0.239 0.000 1.110 33 M CB -0.131 32.595 32.600 0.210 0.000 1.374 33 M HN 0.126 nan 8.290 nan 0.000 0.411 34 N N 0.307 119.082 118.700 0.125 0.000 2.120 34 N HA -0.125 4.616 4.740 0.001 0.000 0.188 34 N C 1.617 177.202 175.510 0.125 0.000 1.024 34 N CA 1.274 54.406 53.050 0.135 0.000 0.852 34 N CB -0.247 38.319 38.487 0.132 0.000 1.003 34 N HN 0.408 nan 8.380 nan 0.000 0.424 35 R N 0.327 120.879 120.500 0.086 0.000 2.081 35 R HA -0.017 4.324 4.340 0.001 0.000 0.235 35 R C 2.286 178.601 176.300 0.024 0.000 1.131 35 R CA 0.818 56.946 56.100 0.046 0.000 0.960 35 R CB -0.311 29.999 30.300 0.016 0.000 0.856 35 R HN 0.216 nan 8.270 nan 0.000 0.436 36 L N 0.209 121.453 121.223 0.035 0.000 2.056 36 L HA -0.173 4.167 4.340 0.001 0.000 0.207 36 L C 2.353 179.311 176.870 0.146 0.000 1.078 36 L CA 0.586 55.427 54.840 0.002 0.000 0.749 36 L CB -0.358 41.733 42.059 0.054 0.000 0.901 36 L HN 0.188 nan 8.230 nan 0.000 0.433 37 L N 0.188 121.551 121.223 0.233 0.000 2.012 37 L HA -0.189 4.151 4.340 0.001 0.000 0.210 37 L C 2.633 179.635 176.870 0.221 0.000 1.073 37 L CA 2.132 57.138 54.840 0.276 0.000 0.748 37 L CB -0.783 41.403 42.059 0.212 0.000 0.891 37 L HN 0.162 nan 8.230 nan 0.000 0.431 38 A N -1.326 121.579 122.820 0.143 0.000 1.883 38 A HA -0.223 4.097 4.320 0.001 0.000 0.217 38 A C 2.368 180.001 177.584 0.082 0.000 1.186 38 A CA 2.249 54.343 52.037 0.094 0.000 0.624 38 A CB -1.058 17.970 19.000 0.047 0.000 0.822 38 A HN 0.577 nan 8.150 nan 0.000 0.444 39 S N -0.802 114.928 115.700 0.050 0.000 2.368 39 S HA -0.075 4.396 4.470 0.001 0.000 0.224 39 S C 1.619 176.345 174.600 0.210 0.000 1.029 39 S CA 1.356 59.600 58.200 0.073 0.000 0.988 39 S CB -0.509 62.684 63.200 -0.012 0.000 0.838 39 S HN 0.496 nan 8.310 nan 0.000 0.462 40 F N 1.826 121.909 119.950 0.222 0.000 2.134 40 F HA -0.064 4.464 4.527 0.001 0.000 0.299 40 F C 2.685 178.634 175.800 0.247 0.000 1.097 40 F CA 0.924 59.065 58.000 0.235 0.000 1.264 40 F CB -0.902 38.227 39.000 0.215 0.000 1.001 40 F HN 0.126 nan 8.300 nan 0.000 0.479 41 Q N 0.292 120.327 119.800 0.393 0.000 2.084 41 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 41 Q C 2.276 178.471 176.000 0.325 0.000 0.978 41 Q CA 1.894 57.891 55.803 0.324 0.000 0.844 41 Q CB -0.587 28.281 28.738 0.216 0.000 0.898 41 Q HN 0.314 nan 8.270 nan 0.000 0.426 42 A N -0.309 122.648 122.820 0.229 0.000 1.930 42 A HA -0.121 4.199 4.320 0.001 0.000 0.217 42 A C 1.936 179.677 177.584 0.262 0.000 1.175 42 A CA 1.343 53.468 52.037 0.147 0.000 0.627 42 A CB -0.655 18.290 19.000 -0.092 0.000 0.815 42 A HN 0.439 nan 8.150 nan 0.000 0.443 43 L N -1.264 120.192 121.223 0.389 0.000 2.109 43 L HA -0.081 4.259 4.340 0.001 0.000 0.207 43 L C 2.303 179.266 176.870 0.155 0.000 1.086 43 L CA 2.224 57.190 54.840 0.209 0.000 0.760 43 L CB -0.985 41.180 42.059 0.177 0.000 0.910 43 L HN 0.588 nan 8.230 nan 0.000 0.437 44 Y N -0.439 119.979 120.300 0.198 0.000 2.128 44 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 44 Y C 2.100 177.984 175.900 -0.026 0.000 1.154 44 Y CA 2.091 60.283 58.100 0.154 0.000 1.149 44 Y CB -0.463 38.072 38.460 0.125 0.000 0.976 44 Y HN 0.176 nan 8.280 nan 0.000 0.505 45 L N 0.371 121.309 121.223 -0.476 0.000 2.046 45 L HA -0.248 4.092 4.340 0.001 0.000 0.208 45 L C 2.820 179.402 176.870 -0.479 0.000 1.077 45 L CA 1.970 56.456 54.840 -0.591 0.000 0.747 45 L CB -0.712 41.222 42.059 -0.208 0.000 0.896 45 L HN 0.376 nan 8.230 nan 0.000 0.432 46 Q N -0.758 118.824 119.800 -0.364 0.000 2.016 46 Q HA -0.235 4.105 4.340 0.001 0.000 0.200 46 Q C 2.326 177.851 176.000 -0.792 0.000 0.978 46 Q CA 1.788 57.270 55.803 -0.535 0.000 0.833 46 Q CB -0.171 28.298 28.738 -0.449 0.000 0.895 46 Q HN 0.350 nan 8.270 nan 0.000 0.427 47 Y N 1.005 121.010 120.300 -0.492 0.000 2.165 47 Y HA -0.270 4.281 4.550 0.001 0.000 0.286 47 Y C 2.446 178.140 175.900 -0.343 0.000 1.155 47 Y CA 1.768 59.673 58.100 -0.325 0.000 1.164 47 Y CB -0.541 37.924 38.460 0.009 0.000 0.978 47 Y HN 0.321 nan 8.280 nan 0.000 0.513 48 Q N 0.485 120.012 119.800 -0.456 0.000 2.050 48 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 48 Q C 2.419 177.865 176.000 -0.924 0.000 0.980 48 Q CA 1.783 57.037 55.803 -0.915 0.000 0.840 48 Q CB -0.148 27.733 28.738 -1.429 0.000 0.898 48 Q HN 0.413 nan 8.270 nan 0.000 0.424 49 K N -0.367 119.668 120.400 -0.608 0.000 2.044 49 K HA -0.238 4.083 4.320 0.001 0.000 0.210 49 K C 1.733 178.283 176.600 -0.083 0.000 1.049 49 K CA 1.972 58.110 56.287 -0.249 0.000 0.927 49 K CB -0.296 32.111 32.500 -0.155 0.000 0.713 49 K HN 0.509 nan 8.250 nan 0.000 0.443 50 H N -1.868 117.004 119.070 -0.329 0.000 2.353 50 H HA -0.171 4.385 4.556 0.001 0.000 0.300 50 H C 2.307 177.477 175.328 -0.262 0.000 1.090 50 H CA 1.353 57.077 56.048 -0.540 0.000 1.327 50 H CB -0.147 28.797 29.762 -1.364 0.000 1.383 50 H HN 0.452 nan 8.280 nan 0.000 0.508 51 H N 0.425 119.460 119.070 -0.058 0.000 2.319 51 H HA -0.169 4.387 4.556 0.001 0.000 0.299 51 H C 1.703 177.244 175.328 0.355 0.000 1.092 51 H CA 1.787 57.948 56.048 0.188 0.000 1.302 51 H CB -0.244 29.551 29.762 0.055 0.000 1.373 51 H HN 0.163 nan 8.280 nan 0.000 0.497 52 F N -0.096 119.951 119.950 0.161 0.000 2.134 52 F HA -0.091 4.436 4.527 0.001 0.000 0.299 52 F C 2.646 178.528 175.800 0.137 0.000 1.097 52 F CA 1.408 59.478 58.000 0.116 0.000 1.264 52 F CB -0.905 38.149 39.000 0.089 0.000 1.001 52 F HN 0.314 nan 8.300 nan 0.000 0.479 53 V N -3.229 116.879 119.914 0.323 0.000 3.643 53 V HA 0.303 4.423 4.120 0.001 0.000 0.280 53 V C 0.682 176.900 176.094 0.206 0.000 1.351 53 V CA -0.246 62.187 62.300 0.221 0.000 1.073 53 V CB -0.385 31.541 31.823 0.172 0.000 0.863 53 V HN -0.072 nan 8.190 nan 0.000 0.436 54 V N 3.542 123.631 119.914 0.291 0.000 2.872 54 V HA 0.387 4.508 4.120 0.001 0.000 0.307 54 V C 0.143 176.464 176.094 0.379 0.000 1.072 54 V CA 0.752 63.256 62.300 0.340 0.000 1.148 54 V CB 0.836 32.966 31.823 0.511 0.000 0.954 54 V HN 0.964 nan 8.190 nan 0.000 0.490 55 E N 4.483 124.844 120.200 0.269 0.000 2.447 55 E HA 0.765 5.116 4.350 0.001 0.000 0.279 55 E C -0.204 176.485 176.600 0.148 0.000 1.053 55 E CA -0.532 55.953 56.400 0.141 0.000 0.840 55 E CB 1.618 31.296 29.700 -0.037 0.000 1.409 55 E HN 1.513 nan 8.360 nan 0.000 0.461 56 G N -0.240 108.609 108.800 0.083 0.000 2.466 56 G HA2 0.085 4.046 3.960 0.001 0.000 0.316 56 G HA3 0.085 4.046 3.960 0.001 0.000 0.316 56 G C 0.647 175.623 174.900 0.127 0.000 1.270 56 G CA 0.133 45.283 45.100 0.084 0.000 0.982 56 G HN 1.125 nan 8.290 nan 0.000 0.506 57 A N -0.844 122.035 122.820 0.099 0.000 2.024 57 A HA 0.170 4.490 4.320 0.001 0.000 0.220 57 A C 1.640 179.304 177.584 0.134 0.000 1.164 57 A CA 2.612 54.709 52.037 0.100 0.000 0.643 57 A CB -0.292 18.752 19.000 0.073 0.000 0.806 57 A HN 0.813 nan 8.150 nan 0.000 0.451 58 E N -1.525 118.763 120.200 0.147 0.000 2.609 58 E HA 0.263 4.613 4.350 0.001 0.000 0.208 58 E C 0.613 177.323 176.600 0.183 0.000 1.013 58 E CA -0.512 55.974 56.400 0.144 0.000 1.093 58 E CB -0.225 29.528 29.700 0.088 0.000 1.129 58 E HN 0.542 nan 8.360 nan 0.000 0.450 59 F N 0.316 120.331 119.950 0.108 0.000 2.065 59 F HA -0.318 4.210 4.527 0.001 0.000 0.298 59 F C 1.544 177.489 175.800 0.242 0.000 1.112 59 F CA 1.837 59.920 58.000 0.139 0.000 1.212 59 F CB -0.324 38.729 39.000 0.088 0.000 0.975 59 F HN 0.264 nan 8.300 nan 0.000 0.476 60 Y N 0.476 120.618 120.300 -0.263 0.000 2.163 60 Y HA -0.109 4.442 4.550 0.001 0.000 0.288 60 Y C -0.473 175.352 175.900 -0.125 0.000 1.136 60 Y CA 1.219 59.111 58.100 -0.348 0.000 1.147 60 Y CB -1.315 37.087 38.460 -0.097 0.000 0.987 60 Y HN 0.110 nan 8.280 nan 0.000 0.509 61 P HA -0.189 nan 4.420 nan 0.000 0.215 61 P C 1.478 178.772 177.300 -0.009 0.000 1.157 61 P CA 1.591 64.731 63.100 0.067 0.000 0.863 61 P CB -0.048 31.755 31.700 0.170 0.000 0.787 62 L N -1.983 119.166 121.223 -0.122 0.000 2.056 62 L HA -0.204 4.137 4.340 0.001 0.000 0.207 62 L C 2.649 179.442 176.870 -0.128 0.000 1.078 62 L CA 1.447 56.078 54.840 -0.348 0.000 0.749 62 L CB -1.120 40.758 42.059 -0.302 0.000 0.901 62 L HN 0.050 nan 8.230 nan 0.000 0.433 63 H N 0.171 119.191 119.070 -0.083 0.000 2.265 63 H HA -0.290 4.266 4.556 0.001 0.000 0.293 63 H C 2.285 177.695 175.328 0.136 0.000 1.089 63 H CA 2.442 58.490 56.048 0.001 0.000 1.244 63 H CB -0.030 29.422 29.762 -0.516 0.000 1.355 63 H HN 0.168 nan 8.280 nan 0.000 0.485 64 Q N -0.478 119.273 119.800 -0.082 0.000 2.119 64 Q HA -0.097 4.244 4.340 0.001 0.000 0.201 64 Q C 2.337 178.271 176.000 -0.109 0.000 0.972 64 Q CA 1.789 57.500 55.803 -0.153 0.000 0.847 64 Q CB -0.804 27.816 28.738 -0.198 0.000 0.903 64 Q HN 0.594 nan 8.270 nan 0.000 0.433 65 F N -0.571 119.250 119.950 -0.215 0.000 2.134 65 F HA -0.202 4.326 4.527 0.001 0.000 0.299 65 F C 1.270 176.902 175.800 -0.280 0.000 1.097 65 F CA 1.235 59.087 58.000 -0.246 0.000 1.264 65 F CB -0.148 38.701 39.000 -0.251 0.000 1.001 65 F HN 0.108 nan 8.300 nan 0.000 0.479 66 F N 0.822 120.693 119.950 -0.132 0.000 2.171 66 F HA -0.184 4.343 4.527 0.001 0.000 0.300 66 F C 2.647 178.212 175.800 -0.392 0.000 1.090 66 F CA 1.675 59.554 58.000 -0.201 0.000 1.293 66 F CB -1.352 37.764 39.000 0.194 0.000 1.013 66 F HN 0.117 nan 8.300 nan 0.000 0.486 67 Q N 0.390 119.994 119.800 -0.328 0.000 2.046 67 Q HA -0.188 4.152 4.340 0.001 0.000 0.200 67 Q C 1.752 177.210 176.000 -0.903 0.000 0.975 67 Q CA 1.865 57.130 55.803 -0.896 0.000 0.836 67 Q CB -0.095 28.096 28.738 -0.912 0.000 0.896 67 Q HN 0.237 nan 8.270 nan 0.000 0.428 68 D N 0.013 120.044 120.400 -0.615 0.000 2.116 68 D HA -0.185 4.455 4.640 0.001 0.000 0.193 68 D C 1.995 177.926 176.300 -0.616 0.000 0.998 68 D CA 1.349 55.028 54.000 -0.535 0.000 0.836 68 D CB -0.584 39.976 40.800 -0.400 0.000 0.951 68 D HN 0.352 nan 8.370 nan 0.000 0.449 69 C N 0.713 119.527 119.300 -0.811 0.000 2.436 69 C HA -0.172 4.289 4.460 0.001 0.000 0.277 69 C C 2.724 177.365 174.990 -0.582 0.000 1.241 69 C CA 0.881 59.343 59.018 -0.927 0.000 1.721 69 C CB -1.448 25.226 27.740 -1.777 0.000 2.043 69 C HN 0.544 nan 8.230 nan 0.000 0.472 70 Y N 1.433 121.473 120.300 -0.434 0.000 2.352 70 Y HA -0.052 4.498 4.550 0.001 0.000 0.292 70 Y C 2.111 177.977 175.900 -0.057 0.000 1.136 70 Y CA 1.455 59.517 58.100 -0.062 0.000 1.227 70 Y CB -0.848 37.651 38.460 0.065 0.000 0.991 70 Y HN 0.358 nan 8.280 nan 0.000 0.545 71 E N 0.594 120.549 120.200 -0.409 0.000 2.106 71 E HA -0.234 4.117 4.350 0.001 0.000 0.192 71 E C 2.200 178.644 176.600 -0.260 0.000 0.984 71 E CA 1.165 57.388 56.400 -0.294 0.000 0.806 71 E CB -0.121 29.328 29.700 -0.420 0.000 0.750 71 E HN 0.658 nan 8.360 nan 0.000 0.458 72 Q N 0.599 120.198 119.800 -0.335 0.000 2.119 72 Q HA -0.140 4.200 4.340 0.001 0.000 0.201 72 Q C 2.191 177.814 176.000 -0.628 0.000 0.972 72 Q CA 1.091 56.643 55.803 -0.417 0.000 0.847 72 Q CB 0.229 28.742 28.738 -0.376 0.000 0.903 72 Q HN 0.120 nan 8.270 nan 0.000 0.433 73 V N 0.917 120.611 119.914 -0.367 0.000 2.407 73 V HA -0.279 3.842 4.120 0.001 0.000 0.248 73 V C 2.166 178.123 176.094 -0.229 0.000 1.055 73 V CA 1.906 64.055 62.300 -0.253 0.000 1.049 73 V CB -0.556 31.397 31.823 0.217 0.000 0.662 73 V HN 0.430 nan 8.190 nan 0.000 0.455 74 Q N -0.484 119.239 119.800 -0.128 0.000 2.152 74 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 74 Q C 2.030 177.941 176.000 -0.148 0.000 0.985 74 Q CA 1.844 57.558 55.803 -0.148 0.000 0.863 74 Q CB -0.210 28.456 28.738 -0.120 0.000 0.904 74 Q HN 0.627 nan 8.270 nan 0.000 0.422 75 D N -0.615 119.644 120.400 -0.235 0.000 2.117 75 D HA -0.123 4.517 4.640 0.001 0.000 0.198 75 D C 1.601 177.821 176.300 -0.134 0.000 0.982 75 D CA 1.177 55.066 54.000 -0.185 0.000 0.828 75 D CB -0.180 40.467 40.800 -0.255 0.000 0.967 75 D HN 0.488 nan 8.370 nan 0.000 0.464 76 H N -0.300 118.623 119.070 -0.244 0.000 2.357 76 H HA -0.033 4.523 4.556 0.001 0.000 0.301 76 H C 2.297 177.499 175.328 -0.211 0.000 1.082 76 H CA 0.540 56.367 56.048 -0.368 0.000 1.342 76 H CB 0.162 29.356 29.762 -0.948 0.000 1.389 76 H HN -0.071 nan 8.280 nan 0.000 0.511 77 V N 0.763 120.657 119.914 -0.034 0.000 2.252 77 V HA -0.355 3.766 4.120 0.001 0.000 0.249 77 V C 2.224 178.380 176.094 0.103 0.000 1.056 77 V CA 2.375 64.713 62.300 0.064 0.000 1.022 77 V CB -0.694 31.141 31.823 0.020 0.000 0.641 77 V HN 0.587 nan 8.190 nan 0.000 0.445 78 H N -0.217 118.826 119.070 -0.044 0.000 2.290 78 H HA -0.197 4.359 4.556 0.001 0.000 0.298 78 H C 2.261 177.582 175.328 -0.011 0.000 1.087 78 H CA 1.494 57.521 56.048 -0.035 0.000 1.291 78 H CB 0.028 29.757 29.762 -0.056 0.000 1.369 78 H HN 0.431 nan 8.280 nan 0.000 0.492 79 A N 0.978 123.845 122.820 0.079 0.000 1.877 79 A HA -0.139 4.182 4.320 0.001 0.000 0.216 79 A C 2.548 180.162 177.584 0.049 0.000 1.186 79 A CA 1.482 53.516 52.037 -0.006 0.000 0.620 79 A CB -0.749 18.239 19.000 -0.020 0.000 0.822 79 A HN 0.453 nan 8.150 nan 0.000 0.443 80 L N -1.032 120.247 121.223 0.094 0.000 2.044 80 L HA -0.069 4.272 4.340 0.001 0.000 0.205 80 L C 2.901 179.838 176.870 0.111 0.000 1.075 80 L CA 1.079 55.992 54.840 0.123 0.000 0.747 80 L CB -1.091 41.099 42.059 0.218 0.000 0.903 80 L HN 0.503 nan 8.230 nan 0.000 0.435 81 G N -0.252 108.620 108.800 0.120 0.000 2.476 81 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 81 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 81 G C 1.489 176.439 174.900 0.084 0.000 1.164 81 G CA 1.018 46.178 45.100 0.099 0.000 0.768 81 G HN 0.400 nan 8.290 nan 0.000 0.560 82 E N -0.296 119.967 120.200 0.105 0.000 2.112 82 E HA -0.040 4.310 4.350 0.001 0.000 0.190 82 E C 2.511 179.136 176.600 0.041 0.000 0.979 82 E CA 0.555 57.005 56.400 0.084 0.000 0.814 82 E CB 0.003 29.778 29.700 0.126 0.000 0.762 82 E HN 0.321 nan 8.360 nan 0.000 0.460 83 R N 0.725 121.241 120.500 0.027 0.000 2.073 83 R HA -0.123 4.218 4.340 0.001 0.000 0.234 83 R C 2.313 178.613 176.300 0.001 0.000 1.134 83 R CA 1.324 57.422 56.100 -0.002 0.000 0.952 83 R CB -0.688 29.596 30.300 -0.027 0.000 0.850 83 R HN 0.270 nan 8.270 nan 0.000 0.433 84 L N 0.892 122.127 121.223 0.020 0.000 1.990 84 L HA -0.278 4.062 4.340 0.001 0.000 0.213 84 L C 2.379 179.253 176.870 0.007 0.000 1.072 84 L CA 2.216 57.068 54.840 0.020 0.000 0.755 84 L CB -0.631 41.456 42.059 0.046 0.000 0.889 84 L HN 0.504 nan 8.230 nan 0.000 0.432 85 N N -0.308 118.401 118.700 0.015 0.000 2.120 85 N HA -0.179 4.562 4.740 0.001 0.000 0.188 85 N C 1.766 177.276 175.510 -0.000 0.000 1.024 85 N CA 1.524 54.578 53.050 0.007 0.000 0.852 85 N CB -0.197 38.299 38.487 0.016 0.000 1.003 85 N HN 0.478 nan 8.380 nan 0.000 0.424 86 G N 1.445 110.245 108.800 0.001 0.000 2.442 86 G HA2 -0.170 3.790 3.960 0.001 0.000 0.219 86 G HA3 -0.170 3.790 3.960 0.001 0.000 0.219 86 G C 1.670 176.563 174.900 -0.012 0.000 1.141 86 G CA 0.388 45.485 45.100 -0.006 0.000 0.763 86 G HN 0.315 nan 8.290 nan 0.000 0.554 87 L N 0.177 121.391 121.223 -0.015 0.000 2.552 87 L HA 0.235 4.575 4.340 0.001 0.000 0.227 87 L C 2.012 178.871 176.870 -0.019 0.000 1.146 87 L CA 0.592 55.421 54.840 -0.018 0.000 0.858 87 L CB 0.094 42.141 42.059 -0.020 0.000 0.969 87 L HN 0.415 nan 8.230 nan 0.000 0.451 88 G N -0.748 108.040 108.800 -0.019 0.000 2.148 88 G HA2 -0.167 3.794 3.960 0.001 0.000 0.203 88 G HA3 -0.167 3.794 3.960 0.001 0.000 0.203 88 G C 0.351 175.230 174.900 -0.035 0.000 0.993 88 G CA -0.290 44.797 45.100 -0.023 0.000 0.661 88 G HN 0.501 nan 8.290 nan 0.000 0.518 89 G N -1.418 107.358 108.800 -0.040 0.000 2.642 89 G HA2 0.717 4.677 3.960 0.001 0.000 0.291 89 G HA3 0.717 4.677 3.960 0.001 0.000 0.291 89 G C -0.601 174.260 174.900 -0.064 0.000 1.345 89 G CA -0.227 44.831 45.100 -0.070 0.000 1.043 89 G HN 0.930 nan 8.290 nan 0.000 0.528 90 V N 2.345 122.190 119.914 -0.116 0.000 2.378 90 V HA 0.366 4.486 4.120 0.001 0.000 0.288 90 V C -2.036 174.056 176.094 -0.003 0.000 1.016 90 V CA -1.345 60.922 62.300 -0.056 0.000 0.840 90 V CB 1.781 33.574 31.823 -0.049 0.000 0.994 90 V HN 0.612 nan 8.190 nan 0.000 0.431 91 P HA 0.116 nan 4.420 nan 0.000 0.276 91 P C -0.013 177.449 177.300 0.270 0.000 1.230 91 P CA 0.153 63.338 63.100 0.141 0.000 0.776 91 P CB 1.434 33.191 31.700 0.096 0.000 0.888 92 V N 2.656 122.782 119.914 0.353 0.000 2.788 92 V HA 0.192 4.312 4.120 0.001 0.000 0.307 92 V C 0.963 177.111 176.094 0.090 0.000 1.069 92 V CA 1.402 63.860 62.300 0.264 0.000 1.173 92 V CB 0.399 32.333 31.823 0.186 0.000 0.925 92 V HN 0.841 nan 8.190 nan 0.000 0.492 93 A N 4.928 127.741 122.820 -0.011 0.000 1.865 93 A HA 0.647 4.967 4.320 0.001 0.000 0.204 93 A C 1.132 178.636 177.584 -0.133 0.000 1.791 93 A CA 0.590 52.595 52.037 -0.054 0.000 1.067 93 A CB -0.604 18.364 19.000 -0.054 0.000 1.069 93 A HN 1.303 nan 8.150 nan 0.000 0.556 94 G N -1.390 107.301 108.800 -0.182 0.000 2.537 94 G HA2 0.419 4.379 3.960 0.001 0.000 0.273 94 G HA3 0.419 4.379 3.960 0.001 0.000 0.273 94 G C 0.458 175.256 174.900 -0.170 0.000 1.189 94 G CA -0.345 44.585 45.100 -0.284 0.000 0.881 94 G HN 0.076 nan 8.290 nan 0.000 0.535 95 F N -0.241 119.686 119.950 -0.038 0.000 2.063 95 F HA -0.166 4.362 4.527 0.001 0.000 0.298 95 F C 2.907 178.670 175.800 -0.061 0.000 1.109 95 F CA 1.725 59.702 58.000 -0.039 0.000 1.212 95 F CB -0.766 38.217 39.000 -0.029 0.000 0.973 95 F HN 0.354 nan 8.300 nan 0.000 0.480 96 Q N -0.362 119.512 119.800 0.123 0.000 2.119 96 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 96 Q C 2.213 178.187 176.000 -0.044 0.000 0.972 96 Q CA 1.376 57.196 55.803 0.028 0.000 0.847 96 Q CB -0.379 28.364 28.738 0.008 0.000 0.903 96 Q HN 0.397 nan 8.270 nan 0.000 0.433 97 Q N -0.469 119.270 119.800 -0.102 0.000 2.123 97 Q HA -0.003 4.337 4.340 0.001 0.000 0.199 97 Q C 1.699 177.631 176.000 -0.113 0.000 0.966 97 Q CA 1.057 56.747 55.803 -0.188 0.000 0.845 97 Q CB -0.071 28.442 28.738 -0.375 0.000 0.907 97 Q HN 0.424 nan 8.270 nan 0.000 0.439 98 L N -0.286 120.904 121.223 -0.054 0.000 2.017 98 L HA -0.170 4.170 4.340 0.001 0.000 0.208 98 L C 2.396 179.242 176.870 -0.039 0.000 1.073 98 L CA 1.198 56.030 54.840 -0.013 0.000 0.745 98 L CB -0.828 41.256 42.059 0.042 0.000 0.894 98 L HN 0.276 nan 8.230 nan 0.000 0.432 99 A N 0.084 122.884 122.820 -0.034 0.000 1.940 99 A HA -0.218 4.102 4.320 0.001 0.000 0.219 99 A C 2.516 180.055 177.584 -0.076 0.000 1.176 99 A CA 1.914 53.911 52.037 -0.067 0.000 0.631 99 A CB -0.745 18.227 19.000 -0.045 0.000 0.814 99 A HN 0.426 nan 8.150 nan 0.000 0.446 100 A N -0.787 121.997 122.820 -0.060 0.000 1.969 100 A HA 0.110 4.430 4.320 0.001 0.000 0.218 100 A C 1.922 179.484 177.584 -0.037 0.000 1.169 100 A CA 1.427 53.435 52.037 -0.049 0.000 0.635 100 A CB -0.355 18.615 19.000 -0.051 0.000 0.810 100 A HN 0.483 nan 8.150 nan 0.000 0.445 101 L N -1.303 119.901 121.223 -0.032 0.000 2.664 101 L HA 0.158 4.499 4.340 0.001 0.000 0.233 101 L C 0.862 177.706 176.870 -0.044 0.000 1.113 101 L CA -0.605 54.231 54.840 -0.007 0.000 0.896 101 L CB -0.005 42.085 42.059 0.052 0.000 1.163 101 L HN 0.382 nan 8.230 nan 0.000 0.497 102 C N 1.100 120.337 119.300 -0.105 0.000 2.633 102 C HA 0.012 4.472 4.460 0.001 0.000 0.415 102 C C 2.213 177.090 174.990 -0.190 0.000 1.393 102 C CA -0.658 58.239 59.018 -0.202 0.000 1.700 102 C CB -0.037 27.479 27.740 -0.372 0.000 2.541 102 C HN 0.740 nan 8.230 nan 0.000 0.603 103 C N 5.138 124.367 119.300 -0.118 0.000 2.626 103 C HA 0.423 4.884 4.460 0.001 0.000 0.266 103 C C 0.353 175.374 174.990 0.051 0.000 1.317 103 C CA -0.491 58.511 59.018 -0.027 0.000 1.716 103 C CB -2.544 25.195 27.740 -0.000 0.000 1.819 103 C HN 0.814 nan 8.230 nan 0.000 0.578 104 F N -0.739 119.169 119.950 -0.070 0.000 2.654 104 F HA 0.716 5.244 4.527 0.001 0.000 0.334 104 F C -0.308 175.456 175.800 -0.061 0.000 1.078 104 F CA -1.059 56.900 58.000 -0.067 0.000 0.986 104 F CB 0.474 39.426 39.000 -0.081 0.000 1.362 104 F HN -0.283 nan 8.300 nan 0.000 0.498 105 T N 2.933 117.546 114.554 0.099 0.000 2.723 105 T HA 0.376 4.726 4.350 0.001 0.000 0.297 105 T C -2.473 172.260 174.700 0.054 0.000 0.925 105 T CA -0.889 61.200 62.100 -0.017 0.000 1.030 105 T CB 0.389 69.265 68.868 0.014 0.000 0.905 105 T HN 0.319 nan 8.240 nan 0.000 0.502 106 P HA 0.137 nan 4.420 nan 0.000 0.269 106 P C 0.108 177.406 177.300 -0.003 0.000 1.209 106 P CA -0.512 62.571 63.100 -0.029 0.000 0.776 106 P CB 0.510 32.116 31.700 -0.157 0.000 0.876 107 E N 3.164 123.367 120.200 0.005 0.000 2.452 107 E HA 0.038 4.388 4.350 0.001 0.000 0.261 107 E C -1.838 174.748 176.600 -0.023 0.000 0.987 107 E CA -1.325 55.032 56.400 -0.071 0.000 0.926 107 E CB -0.137 29.528 29.700 -0.059 0.000 0.934 107 E HN 0.286 nan 8.360 nan 0.000 0.452 108 P HA 0.003 nan 4.420 nan 0.000 0.271 108 P C -0.760 176.670 177.300 0.217 0.000 1.233 108 P CA -0.132 63.038 63.100 0.116 0.000 0.789 108 P CB 0.450 32.269 31.700 0.197 0.000 0.951 109 E N 0.330 120.612 120.200 0.137 0.000 2.422 109 E HA 0.379 4.729 4.350 0.001 0.000 0.260 109 E C 0.734 177.417 176.600 0.140 0.000 1.108 109 E CA 0.766 57.231 56.400 0.109 0.000 0.943 109 E CB -0.157 29.563 29.700 0.034 0.000 0.961 109 E HN 0.768 nan 8.360 nan 0.000 0.443 110 G N -0.380 108.460 108.800 0.066 0.000 2.617 110 G HA2 0.179 4.139 3.960 0.001 0.000 0.686 110 G HA3 0.179 4.139 3.960 0.001 0.000 0.686 110 G C -0.851 174.019 174.900 -0.050 0.000 1.214 110 G CA -0.487 44.570 45.100 -0.073 0.000 0.796 110 G HN 0.641 nan 8.290 nan 0.000 0.654 111 A N 0.951 123.688 122.820 -0.137 0.000 2.276 111 A HA 0.831 5.152 4.320 0.001 0.000 0.300 111 A C -0.088 177.388 177.584 -0.181 0.000 1.235 111 A CA -0.221 51.794 52.037 -0.037 0.000 0.867 111 A CB 0.141 19.135 19.000 -0.009 0.000 1.137 111 A HN 0.986 nan 8.150 nan 0.000 0.527 112 F N 1.530 121.478 119.950 -0.004 0.000 2.461 112 F HA 0.319 4.847 4.527 0.001 0.000 0.332 112 F C 1.346 177.129 175.800 -0.028 0.000 1.073 112 F CA -0.554 57.436 58.000 -0.017 0.000 1.017 112 F CB 1.163 40.150 39.000 -0.022 0.000 1.301 112 F HN 0.756 nan 8.300 nan 0.000 0.492 113 N N -0.243 118.566 118.700 0.181 0.000 2.381 113 N HA 0.047 4.788 4.740 0.001 0.000 0.254 113 N C 0.952 176.506 175.510 0.073 0.000 1.264 113 N CA -0.206 52.903 53.050 0.098 0.000 0.942 113 N CB 1.095 39.630 38.487 0.079 0.000 1.190 113 N HN 0.874 nan 8.380 nan 0.000 0.495 114 C N -0.419 118.923 119.300 0.069 0.000 2.435 114 C HA 0.023 4.484 4.460 0.001 0.000 0.279 114 C C 2.689 177.711 174.990 0.054 0.000 1.321 114 C CA 0.272 59.334 59.018 0.073 0.000 1.752 114 C CB -1.467 26.334 27.740 0.101 0.000 1.959 114 C HN 0.912 nan 8.230 nan 0.000 0.500 115 R N 0.904 121.434 120.500 0.049 0.000 2.075 115 R HA -0.098 4.242 4.340 0.001 0.000 0.232 115 R C 2.500 178.821 176.300 0.035 0.000 1.126 115 R CA 1.604 57.732 56.100 0.047 0.000 0.963 115 R CB -0.379 29.951 30.300 0.050 0.000 0.858 115 R HN 0.661 nan 8.270 nan 0.000 0.435 116 Q N -0.153 119.664 119.800 0.028 0.000 2.084 116 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 116 Q C 2.227 178.184 176.000 -0.071 0.000 0.978 116 Q CA 2.033 57.831 55.803 -0.008 0.000 0.844 116 Q CB -0.052 28.707 28.738 0.034 0.000 0.898 116 Q HN 0.391 nan 8.270 nan 0.000 0.426 117 M N 0.121 119.643 119.600 -0.129 0.000 2.080 117 M HA -0.210 4.270 4.480 0.001 0.000 0.260 117 M C 2.159 178.406 176.300 -0.089 0.000 1.068 117 M CA 1.490 56.556 55.300 -0.390 0.000 1.109 117 M CB -0.356 31.725 32.600 -0.865 0.000 1.342 117 M HN 0.245 nan 8.290 nan 0.000 0.405 118 L N -0.737 120.534 121.223 0.080 0.000 2.046 118 L HA -0.195 4.145 4.340 0.001 0.000 0.208 118 L C 2.600 179.553 176.870 0.139 0.000 1.077 118 L CA 1.031 56.002 54.840 0.217 0.000 0.747 118 L CB -0.586 41.575 42.059 0.170 0.000 0.896 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 S N -0.077 115.663 115.700 0.066 0.000 2.368 119 S HA -0.147 4.323 4.470 0.001 0.000 0.225 119 S C 1.720 176.322 174.600 0.003 0.000 1.030 119 S CA 1.299 59.520 58.200 0.035 0.000 0.999 119 S CB -0.357 62.851 63.200 0.013 0.000 0.844 119 S HN 0.447 nan 8.310 nan 0.000 0.459 120 N N 1.787 120.477 118.700 -0.017 0.000 2.120 120 N HA -0.091 4.649 4.740 0.001 0.000 0.188 120 N C 1.211 176.662 175.510 -0.098 0.000 1.024 120 N CA 1.215 54.235 53.050 -0.049 0.000 0.852 120 N CB -0.596 37.864 38.487 -0.045 0.000 1.003 120 N HN 0.352 nan 8.380 nan 0.000 0.424 121 D N 0.531 120.914 120.400 -0.029 0.000 2.117 121 D HA -0.104 4.536 4.640 0.001 0.000 0.197 121 D C 2.060 178.308 176.300 -0.086 0.000 0.987 121 D CA 0.375 54.296 54.000 -0.131 0.000 0.829 121 D CB -0.353 40.506 40.800 0.097 0.000 0.961 121 D HN 0.121 nan 8.370 nan 0.000 0.460 122 L N 1.163 122.400 121.223 0.024 0.000 2.017 122 L HA -0.190 4.150 4.340 0.001 0.000 0.208 122 L C 2.145 178.985 176.870 -0.049 0.000 1.073 122 L CA 1.752 56.609 54.840 0.029 0.000 0.745 122 L CB -0.669 41.429 42.059 0.065 0.000 0.894 122 L HN -0.015 nan 8.230 nan 0.000 0.432 123 Q N -0.663 119.091 119.800 -0.076 0.000 2.084 123 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 123 Q C 2.258 178.140 176.000 -0.196 0.000 0.978 123 Q CA 1.672 57.419 55.803 -0.093 0.000 0.844 123 Q CB -0.426 28.277 28.738 -0.059 0.000 0.898 123 Q HN 0.701 nan 8.270 nan 0.000 0.426 124 A N 1.536 124.107 122.820 -0.415 0.000 1.883 124 A HA -0.236 4.085 4.320 0.001 0.000 0.217 124 A C 1.971 179.238 177.584 -0.529 0.000 1.186 124 A CA 1.508 52.992 52.037 -0.921 0.000 0.624 124 A CB -0.412 17.637 19.000 -1.585 0.000 0.822 124 A HN 0.246 nan 8.150 nan 0.000 0.444 125 E N -0.158 119.866 120.200 -0.294 0.000 2.110 125 E HA -0.223 4.128 4.350 0.001 0.000 0.193 125 E C 2.195 178.743 176.600 -0.087 0.000 0.988 125 E CA 1.441 57.770 56.400 -0.118 0.000 0.804 125 E CB -0.384 29.321 29.700 0.010 0.000 0.745 125 E HN 0.799 nan 8.360 nan 0.000 0.458 126 Q N 0.358 120.111 119.800 -0.078 0.000 2.079 126 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 126 Q C 2.238 178.207 176.000 -0.051 0.000 0.974 126 Q CA 1.411 57.188 55.803 -0.043 0.000 0.840 126 Q CB -0.201 28.522 28.738 -0.025 0.000 0.898 126 Q HN 0.237 nan 8.270 nan 0.000 0.430 127 A N 0.938 123.720 122.820 -0.062 0.000 1.883 127 A HA -0.206 4.114 4.320 0.001 0.000 0.217 127 A C 2.046 179.593 177.584 -0.061 0.000 1.186 127 A CA 1.368 53.386 52.037 -0.032 0.000 0.624 127 A CB -0.717 18.302 19.000 0.032 0.000 0.822 127 A HN 0.322 nan 8.150 nan 0.000 0.444 128 I N -0.532 119.971 120.570 -0.112 0.000 2.226 128 I HA -0.254 3.916 4.170 0.001 0.000 0.245 128 I C 2.312 178.340 176.117 -0.149 0.000 1.100 128 I CA 1.270 62.454 61.300 -0.192 0.000 1.374 128 I CB -0.336 37.461 38.000 -0.338 0.000 1.057 128 I HN 0.300 nan 8.210 nan 0.000 0.413 129 I N 0.793 121.310 120.570 -0.088 0.000 2.151 129 I HA -0.277 3.893 4.170 0.001 0.000 0.243 129 I C 2.697 178.778 176.117 -0.061 0.000 1.080 129 I CA 1.791 63.059 61.300 -0.053 0.000 1.339 129 I CB -0.927 37.062 38.000 -0.017 0.000 1.039 129 I HN 0.295 nan 8.210 nan 0.000 0.409 130 G N 0.357 109.124 108.800 -0.055 0.000 2.491 130 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 130 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 130 G C 1.665 176.522 174.900 -0.071 0.000 1.180 130 G CA 1.315 46.386 45.100 -0.048 0.000 0.774 130 G HN 0.284 nan 8.290 nan 0.000 0.562 131 V N 0.684 120.540 119.914 -0.097 0.000 2.379 131 V HA -0.048 4.072 4.120 0.001 0.000 0.245 131 V C 2.881 178.859 176.094 -0.193 0.000 1.044 131 V CA 1.234 63.459 62.300 -0.125 0.000 1.036 131 V CB -0.434 31.311 31.823 -0.129 0.000 0.664 131 V HN 0.330 nan 8.190 nan 0.000 0.453 132 L N -0.450 120.642 121.223 -0.219 0.000 1.990 132 L HA -0.247 4.093 4.340 0.001 0.000 0.213 132 L C 2.914 179.651 176.870 -0.220 0.000 1.072 132 L CA 1.917 56.581 54.840 -0.294 0.000 0.755 132 L CB -0.505 41.450 42.059 -0.174 0.000 0.889 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 R N -0.602 119.830 120.500 -0.113 0.000 2.073 133 R HA -0.233 4.107 4.340 0.001 0.000 0.234 133 R C 2.255 178.525 176.300 -0.051 0.000 1.134 133 R CA 1.887 57.952 56.100 -0.058 0.000 0.952 133 R CB -0.523 29.759 30.300 -0.030 0.000 0.850 133 R HN 0.516 nan 8.270 nan 0.000 0.433 134 Q N 0.563 120.325 119.800 -0.063 0.000 2.084 134 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 134 Q C 1.837 177.813 176.000 -0.039 0.000 0.978 134 Q CA 1.327 57.105 55.803 -0.041 0.000 0.844 134 Q CB 0.105 28.819 28.738 -0.039 0.000 0.898 134 Q HN 0.290 nan 8.270 nan 0.000 0.426 135 Q N 0.083 119.820 119.800 -0.105 0.000 2.123 135 Q HA -0.036 4.304 4.340 0.001 0.000 0.199 135 Q C 2.079 178.127 176.000 0.080 0.000 0.966 135 Q CA 1.403 57.158 55.803 -0.079 0.000 0.845 135 Q CB -0.369 28.191 28.738 -0.297 0.000 0.907 135 Q HN 0.521 nan 8.270 nan 0.000 0.439 136 A N 0.533 123.381 122.820 0.047 0.000 1.902 136 A HA -0.154 4.167 4.320 0.001 0.000 0.217 136 A C 2.343 180.007 177.584 0.133 0.000 1.181 136 A CA 1.978 54.152 52.037 0.228 0.000 0.623 136 A CB -0.811 18.287 19.000 0.164 0.000 0.818 136 A HN 0.375 nan 8.150 nan 0.000 0.443 137 T N -0.418 114.177 114.554 0.068 0.000 2.708 137 T HA -0.214 4.136 4.350 0.001 0.000 0.266 137 T C 2.083 176.817 174.700 0.056 0.000 1.037 137 T CA 1.629 63.760 62.100 0.051 0.000 1.146 137 T CB -0.300 68.584 68.868 0.027 0.000 0.865 137 T HN 0.659 nan 8.240 nan 0.000 0.435 138 Q N 0.675 120.510 119.800 0.057 0.000 2.061 138 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 138 Q C 2.472 178.515 176.000 0.070 0.000 0.984 138 Q CA 1.688 57.525 55.803 0.057 0.000 0.846 138 Q CB -0.320 28.451 28.738 0.055 0.000 0.902 138 Q HN 0.551 nan 8.270 nan 0.000 0.421 139 A N 0.706 123.590 122.820 0.107 0.000 1.902 139 A HA -0.214 4.107 4.320 0.001 0.000 0.217 139 A C 1.890 179.514 177.584 0.066 0.000 1.181 139 A CA 1.520 53.614 52.037 0.095 0.000 0.623 139 A CB -0.619 18.459 19.000 0.130 0.000 0.818 139 A HN 0.518 nan 8.150 nan 0.000 0.443 140 E N -0.440 119.803 120.200 0.072 0.000 2.038 140 E HA -0.199 4.152 4.350 0.001 0.000 0.195 140 E C 2.368 178.991 176.600 0.039 0.000 1.000 140 E CA 1.500 57.933 56.400 0.054 0.000 0.803 140 E CB -0.209 29.524 29.700 0.056 0.000 0.750 140 E HN 0.618 nan 8.360 nan 0.000 0.448 141 S N 0.348 116.072 115.700 0.039 0.000 2.383 141 S HA -0.120 4.350 4.470 0.001 0.000 0.229 141 S C 1.924 176.539 174.600 0.025 0.000 1.030 141 S CA 0.884 59.101 58.200 0.029 0.000 1.002 141 S CB -0.096 63.120 63.200 0.028 0.000 0.829 141 S HN 0.198 nan 8.310 nan 0.000 0.467 142 L N 0.192 121.431 121.223 0.028 0.000 2.509 142 L HA 0.288 4.628 4.340 0.001 0.000 0.222 142 L C 1.837 178.717 176.870 0.016 0.000 1.123 142 L CA 0.492 55.345 54.840 0.021 0.000 0.856 142 L CB -0.256 41.818 42.059 0.024 0.000 0.985 142 L HN 0.601 nan 8.230 nan 0.000 0.456 143 G N -0.237 108.574 108.800 0.018 0.000 2.157 143 G HA2 -0.265 3.696 3.960 0.001 0.000 0.239 143 G HA3 -0.265 3.696 3.960 0.001 0.000 0.239 143 G C 0.123 175.027 174.900 0.007 0.000 0.982 143 G CA 0.091 45.198 45.100 0.012 0.000 0.650 143 G HN 0.319 nan 8.290 nan 0.000 0.527 144 D N 0.635 121.042 120.400 0.010 0.000 2.508 144 D HA 0.302 4.942 4.640 0.001 0.000 0.224 144 D C 1.826 178.129 176.300 0.005 0.000 1.171 144 D CA -0.422 53.578 54.000 0.000 0.000 1.006 144 D CB 0.026 40.823 40.800 -0.004 0.000 1.073 144 D HN 0.474 nan 8.370 nan 0.000 0.513 145 R N 1.856 122.357 120.500 0.002 0.000 2.092 145 R HA -0.090 4.250 4.340 0.001 0.000 0.231 145 R C 1.877 178.192 176.300 0.025 0.000 1.119 145 R CA 1.289 57.397 56.100 0.014 0.000 0.970 145 R CB 0.010 30.306 30.300 -0.005 0.000 0.864 145 R HN 0.371 nan 8.270 nan 0.000 0.440 146 A N 0.285 123.099 122.820 -0.011 0.000 1.929 146 A HA -0.087 4.233 4.320 0.001 0.000 0.216 146 A C 2.128 179.717 177.584 0.010 0.000 1.176 146 A CA 1.483 53.515 52.037 -0.008 0.000 0.628 146 A CB -0.515 18.454 19.000 -0.052 0.000 0.816 146 A HN 0.198 nan 8.150 nan 0.000 0.444 147 T N 0.295 114.809 114.554 -0.066 0.000 2.708 147 T HA -0.023 4.327 4.350 0.001 0.000 0.266 147 T C 2.259 176.839 174.700 -0.200 0.000 1.037 147 T CA 1.560 63.527 62.100 -0.222 0.000 1.146 147 T CB -0.433 68.291 68.868 -0.241 0.000 0.865 147 T HN 0.579 nan 8.240 nan 0.000 0.435 148 A N 0.552 123.373 122.820 0.002 0.000 1.908 148 A HA -0.148 4.172 4.320 0.001 0.000 0.218 148 A C 2.083 179.746 177.584 0.132 0.000 1.181 148 A CA 1.871 53.979 52.037 0.117 0.000 0.627 148 A CB -1.103 17.965 19.000 0.113 0.000 0.818 148 A HN 0.644 nan 8.150 nan 0.000 0.445 149 Y N -0.052 120.245 120.300 -0.005 0.000 2.114 149 Y HA -0.176 4.374 4.550 0.001 0.000 0.284 149 Y C 2.064 177.961 175.900 -0.005 0.000 1.143 149 Y CA 1.989 60.088 58.100 -0.002 0.000 1.135 149 Y CB -0.377 38.072 38.460 -0.019 0.000 0.980 149 Y HN 0.251 nan 8.280 nan 0.000 0.499 150 L N -0.513 120.750 121.223 0.067 0.000 2.012 150 L HA -0.241 4.099 4.340 0.001 0.000 0.210 150 L C 2.012 178.859 176.870 -0.038 0.000 1.073 150 L CA 1.875 56.688 54.840 -0.044 0.000 0.748 150 L CB -1.341 40.683 42.059 -0.059 0.000 0.891 150 L HN 0.288 nan 8.230 nan 0.000 0.431 151 Y N 0.396 120.677 120.300 -0.031 0.000 2.181 151 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 151 Y C 2.536 178.390 175.900 -0.076 0.000 1.146 151 Y CA 1.313 59.394 58.100 -0.032 0.000 1.164 151 Y CB -1.023 37.441 38.460 0.006 0.000 0.982 151 Y HN 0.319 nan 8.280 nan 0.000 0.515 152 D N -0.409 120.029 120.400 0.063 0.000 2.097 152 D HA -0.203 4.437 4.640 0.001 0.000 0.195 152 D C 2.200 178.434 176.300 -0.109 0.000 0.989 152 D CA 1.351 55.330 54.000 -0.034 0.000 0.827 152 D CB -0.484 40.275 40.800 -0.069 0.000 0.966 152 D HN 0.414 nan 8.370 nan 0.000 0.456 153 Q N 0.084 119.752 119.800 -0.221 0.000 2.061 153 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 153 Q C 2.282 178.206 176.000 -0.126 0.000 0.984 153 Q CA 1.223 56.895 55.803 -0.219 0.000 0.846 153 Q CB -0.132 28.421 28.738 -0.308 0.000 0.902 153 Q HN 0.310 nan 8.270 nan 0.000 0.421 154 I N 0.465 120.958 120.570 -0.128 0.000 2.315 154 I HA -0.266 3.905 4.170 0.001 0.000 0.248 154 I C 2.374 178.391 176.117 -0.168 0.000 1.117 154 I CA 0.537 61.676 61.300 -0.268 0.000 1.404 154 I CB -0.235 37.565 38.000 -0.334 0.000 1.071 154 I HN 0.353 nan 8.210 nan 0.000 0.419 155 L N 0.448 121.637 121.223 -0.057 0.000 2.012 155 L HA -0.251 4.090 4.340 0.001 0.000 0.210 155 L C 2.596 179.459 176.870 -0.012 0.000 1.073 155 L CA 1.606 56.435 54.840 -0.018 0.000 0.748 155 L CB -0.222 41.834 42.059 -0.004 0.000 0.891 155 L HN 0.266 nan 8.230 nan 0.000 0.431 156 L N 0.215 121.426 121.223 -0.021 0.000 2.042 156 L HA -0.252 4.089 4.340 0.001 0.000 0.210 156 L C 2.570 179.434 176.870 -0.010 0.000 1.076 156 L CA 1.836 56.675 54.840 -0.000 0.000 0.749 156 L CB -0.615 41.438 42.059 -0.010 0.000 0.893 156 L HN 0.117 nan 8.230 nan 0.000 0.432 157 K N -1.193 119.198 120.400 -0.015 0.000 2.155 157 K HA -0.017 4.303 4.320 0.001 0.000 0.203 157 K C 2.022 178.619 176.600 -0.005 0.000 1.052 157 K CA 1.569 57.853 56.287 -0.004 0.000 0.948 157 K CB -0.752 31.803 32.500 0.092 0.000 0.728 157 K HN 0.380 nan 8.250 nan 0.000 0.448 158 T N 1.477 116.047 114.554 0.027 0.000 2.812 158 T HA -0.071 4.279 4.350 0.001 0.000 0.264 158 T C 1.720 176.422 174.700 0.003 0.000 1.042 158 T CA 1.119 63.265 62.100 0.077 0.000 1.140 158 T CB -0.017 68.926 68.868 0.125 0.000 0.870 158 T HN 0.335 nan 8.240 nan 0.000 0.445 159 E N 0.837 121.024 120.200 -0.021 0.000 2.077 159 E HA -0.173 4.177 4.350 0.001 0.000 0.193 159 E C 2.275 178.674 176.600 -0.334 0.000 0.989 159 E CA 1.025 57.403 56.400 -0.037 0.000 0.800 159 E CB -0.079 29.666 29.700 0.075 0.000 0.746 159 E HN 0.570 nan 8.360 nan 0.000 0.452 160 E N 1.025 120.966 120.200 -0.432 0.000 2.077 160 E HA -0.220 4.131 4.350 0.001 0.000 0.193 160 E C 2.108 178.351 176.600 -0.596 0.000 0.989 160 E CA 0.937 56.834 56.400 -0.838 0.000 0.800 160 E CB 0.127 29.610 29.700 -0.362 0.000 0.746 160 E HN 0.119 nan 8.360 nan 0.000 0.452 161 R N 0.050 120.381 120.500 -0.282 0.000 2.073 161 R HA -0.136 4.204 4.340 0.001 0.000 0.234 161 R C 2.480 178.817 176.300 0.063 0.000 1.134 161 R CA 1.145 57.197 56.100 -0.079 0.000 0.952 161 R CB -0.411 29.883 30.300 -0.010 0.000 0.850 161 R HN 0.187 nan 8.270 nan 0.000 0.433 162 A N 1.452 124.270 122.820 -0.002 0.000 1.865 162 A HA -0.225 4.095 4.320 0.001 0.000 0.217 162 A C 2.133 179.760 177.584 0.072 0.000 1.191 162 A CA 1.739 53.813 52.037 0.062 0.000 0.623 162 A CB -0.989 18.038 19.000 0.045 0.000 0.826 162 A HN 0.647 nan 8.150 nan 0.000 0.444 163 Y N -2.570 117.759 120.300 0.048 0.000 2.509 163 Y HA -0.011 4.539 4.550 0.001 0.000 0.293 163 Y C 2.082 177.753 175.900 -0.382 0.000 1.133 163 Y CA 1.185 59.191 58.100 -0.157 0.000 1.283 163 Y CB -0.648 37.724 38.460 -0.147 0.000 1.001 163 Y HN 0.359 nan 8.280 nan 0.000 0.555 164 H N 0.755 119.766 119.070 -0.099 0.000 2.389 164 H HA -0.037 4.520 4.556 0.001 0.000 0.299 164 H C 2.035 177.356 175.328 -0.011 0.000 1.081 164 H CA 2.123 58.166 56.048 -0.009 0.000 1.345 164 H CB -0.157 29.684 29.762 0.132 0.000 1.393 164 H HN 0.397 nan 8.280 nan 0.000 0.520 165 I N -0.408 120.320 120.570 0.263 0.000 2.179 165 I HA -0.198 3.973 4.170 0.001 0.000 0.242 165 I C 2.717 178.930 176.117 0.160 0.000 1.088 165 I CA 1.269 62.738 61.300 0.283 0.000 1.357 165 I CB -0.611 37.593 38.000 0.340 0.000 1.051 165 I HN 0.357 nan 8.210 nan 0.000 0.409 166 G N 0.086 108.917 108.800 0.051 0.000 2.469 166 G HA2 -0.295 3.665 3.960 0.001 0.000 0.219 166 G HA3 -0.295 3.665 3.960 0.001 0.000 0.219 166 G C 1.377 176.298 174.900 0.034 0.000 1.150 166 G CA 1.229 46.335 45.100 0.010 0.000 0.763 166 G HN 0.485 nan 8.290 nan 0.000 0.561 167 H N -1.196 117.885 119.070 0.018 0.000 2.353 167 H HA 0.002 4.558 4.556 0.001 0.000 0.300 167 H C 2.394 177.670 175.328 -0.087 0.000 1.090 167 H CA 0.955 56.950 56.048 -0.090 0.000 1.327 167 H CB -0.148 29.480 29.762 -0.222 0.000 1.383 167 H HN 0.323 nan 8.280 nan 0.000 0.508 168 F N 0.716 120.668 119.950 0.004 0.000 2.161 168 F HA -0.175 4.352 4.527 0.001 0.000 0.300 168 F C 2.068 177.862 175.800 -0.011 0.000 1.089 168 F CA 1.196 59.160 58.000 -0.060 0.000 1.282 168 F CB -0.320 38.584 39.000 -0.159 0.000 1.010 168 F HN 0.091 nan 8.300 nan 0.000 0.485 169 L N -1.115 120.235 121.223 0.212 0.000 2.418 169 L HA 0.120 4.460 4.340 0.001 0.000 0.218 169 L C 1.406 178.336 176.870 0.100 0.000 1.125 169 L CA -0.065 54.856 54.840 0.136 0.000 0.835 169 L CB -0.888 41.237 42.059 0.111 0.000 0.953 169 L HN -0.025 nan 8.230 nan 0.000 0.454 170 A N 0.608 123.486 122.820 0.097 0.000 2.520 170 A HA -0.072 4.249 4.320 0.001 0.000 0.235 170 A C 0.449 178.064 177.584 0.051 0.000 1.065 170 A CA -0.029 52.050 52.037 0.069 0.000 0.764 170 A CB -0.118 18.924 19.000 0.069 0.000 1.002 170 A HN 0.288 nan 8.150 nan 0.000 0.502 171 N N 1.164 119.886 118.700 0.038 0.000 2.895 171 N HA 0.289 5.029 4.740 0.001 0.000 0.277 171 N C -1.182 174.339 175.510 0.018 0.000 1.185 171 N CA 0.254 53.322 53.050 0.029 0.000 1.106 171 N CB -0.231 38.271 38.487 0.025 0.000 1.422 171 N HN 0.648 nan 8.380 nan 0.000 0.521 172 D N -0.312 120.098 120.400 0.018 0.000 2.654 172 D HA 0.553 5.193 4.640 0.001 0.000 0.231 172 D C -1.432 174.875 176.300 0.012 0.000 1.239 172 D CA -0.245 53.758 54.000 0.006 0.000 0.790 172 D CB 1.205 41.997 40.800 -0.012 0.000 1.480 172 D HN 0.319 nan 8.370 nan 0.000 0.442 173 S N 0.723 116.428 115.700 0.007 0.000 2.655 173 S HA 0.319 4.790 4.470 0.001 0.000 0.266 173 S C -0.018 174.586 174.600 0.006 0.000 1.149 173 S CA -0.820 57.388 58.200 0.013 0.000 0.818 173 S CB 0.335 63.551 63.200 0.027 0.000 1.130 173 S HN 0.338 nan 8.310 nan 0.000 0.476 174 L N 0.516 121.745 121.223 0.010 0.000 2.492 174 L HA 0.214 4.554 4.340 0.001 0.000 0.223 174 L C 1.386 178.262 176.870 0.010 0.000 1.132 174 L CA 0.304 55.148 54.840 0.007 0.000 0.850 174 L CB -0.188 41.877 42.059 0.009 0.000 0.966 174 L HN 0.682 nan 8.230 nan 0.000 0.454 175 K N 1.075 121.483 120.400 0.014 0.000 2.361 175 K HA 0.114 4.435 4.320 0.001 0.000 0.283 175 K C -0.220 176.386 176.600 0.010 0.000 1.078 175 K CA -0.010 56.286 56.287 0.014 0.000 1.041 175 K CB 0.017 32.528 32.500 0.018 0.000 0.932 175 K HN 0.069 nan 8.250 nan 0.000 0.462 176 V N 0.000 119.919 119.914 0.008 0.000 2.409 176 V HA 0.000 4.120 4.120 0.001 0.000 0.244 176 V CA 0.000 62.303 62.300 0.005 0.000 1.235 176 V CB 0.000 31.825 31.823 0.003 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556