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_C DATA FIRST_RESID 4 DATA SEQUENCE SALPRQAFGE MADTVILLEK ATTTPICEGM NRLLASFQAL YLQYQKHHFV DATA SEQUENCE VEGAEFYPLH QFFQDCYEQV QDHVHALGER LNGLGGVPVA GFQQLAALCC DATA SEQUENCE FTPEPEGAFN CRQMLSNDLQ AEQAIIGVLR QQATQAESLG DRATAYLYDQ DATA SEQUENCE ILLKTEERAY HIGHFLANDS LKV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.201 63.200 0.001 0.000 0.593 5 A N 3.097 125.919 122.820 0.002 0.000 2.524 5 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 5 A C -0.253 177.334 177.584 0.005 0.000 1.078 5 A CA 0.227 52.266 52.037 0.003 0.000 0.761 5 A CB -0.400 18.601 19.000 0.002 0.000 1.012 5 A HN 0.575 nan 8.150 nan 0.000 0.500 6 L N 4.645 125.872 121.223 0.007 0.000 2.312 6 L HA 0.366 4.705 4.340 -0.000 0.000 0.281 6 L C -1.376 175.501 176.870 0.012 0.000 1.070 6 L CA -1.634 53.212 54.840 0.010 0.000 0.805 6 L CB 1.106 43.171 42.059 0.010 0.000 1.174 6 L HN 0.664 nan 8.230 nan 0.000 0.434 7 P HA 0.219 nan 4.420 nan 0.000 0.274 7 P C 0.121 177.432 177.300 0.018 0.000 1.237 7 P CA -0.500 62.612 63.100 0.020 0.000 0.793 7 P CB 1.032 32.751 31.700 0.032 0.000 0.977 8 R N -0.267 120.243 120.500 0.016 0.000 2.096 8 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 8 R C 1.178 177.486 176.300 0.014 0.000 1.127 8 R CA 1.233 57.340 56.100 0.013 0.000 0.968 8 R CB 0.006 30.313 30.300 0.010 0.000 0.861 8 R HN 0.579 nan 8.270 nan 0.000 0.440 9 Q N -0.064 119.748 119.800 0.021 0.000 2.275 9 Q HA 0.424 4.764 4.340 -0.000 0.000 0.266 9 Q C -1.689 174.334 176.000 0.039 0.000 1.002 9 Q CA -0.503 55.312 55.803 0.020 0.000 0.761 9 Q CB 2.055 30.801 28.738 0.013 0.000 1.255 9 Q HN 0.203 nan 8.270 nan 0.000 0.446 10 A N 3.415 126.258 122.820 0.039 0.000 2.407 10 A HA 0.269 4.589 4.320 -0.000 0.000 0.248 10 A C -0.491 177.149 177.584 0.093 0.000 1.082 10 A CA -0.285 51.794 52.037 0.071 0.000 0.785 10 A CB 0.114 19.147 19.000 0.055 0.000 1.020 10 A HN 0.816 nan 8.150 nan 0.000 0.489 11 F N 1.814 121.762 119.950 -0.004 0.000 2.607 11 F HA 0.355 4.882 4.527 -0.000 0.000 0.374 11 F C 1.514 177.313 175.800 -0.001 0.000 1.104 11 F CA 1.625 59.623 58.000 -0.004 0.000 1.296 11 F CB 0.436 39.432 39.000 -0.007 0.000 1.085 11 F HN 1.155 nan 8.300 nan 0.000 0.584 12 G N 3.442 111.879 108.800 -0.606 0.000 2.162 12 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 12 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 12 G C -0.031 174.767 174.900 -0.170 0.000 0.976 12 G CA 0.268 45.150 45.100 -0.363 0.000 0.655 12 G HN 0.820 nan 8.290 nan 0.000 0.533 13 E N 0.035 120.155 120.200 -0.133 0.000 2.191 13 E HA 0.642 4.992 4.350 -0.000 0.000 0.274 13 E C -0.026 176.527 176.600 -0.077 0.000 0.948 13 E CA -1.078 55.278 56.400 -0.072 0.000 0.802 13 E CB 0.478 30.160 29.700 -0.031 0.000 1.137 13 E HN 0.059 nan 8.360 nan 0.000 0.397 14 M N 2.598 122.164 119.600 -0.056 0.000 2.268 14 M HA 0.453 4.933 4.480 -0.000 0.000 0.344 14 M C -0.313 175.969 176.300 -0.030 0.000 1.106 14 M CA -0.548 54.723 55.300 -0.048 0.000 1.010 14 M CB 1.074 33.648 32.600 -0.044 0.000 1.649 14 M HN 0.617 nan 8.290 nan 0.000 0.443 15 A N 2.710 125.514 122.820 -0.026 0.000 2.256 15 A HA 0.604 4.924 4.320 -0.000 0.000 0.318 15 A C -0.286 177.288 177.584 -0.016 0.000 1.103 15 A CA -0.690 51.337 52.037 -0.017 0.000 0.860 15 A CB 0.575 19.567 19.000 -0.013 0.000 1.182 15 A HN 0.741 nan 8.150 nan 0.000 0.501 16 D N 0.609 121.002 120.400 -0.013 0.000 2.372 16 D HA 0.321 4.961 4.640 -0.000 0.000 0.243 16 D C -0.086 176.207 176.300 -0.012 0.000 1.121 16 D CA 0.710 54.703 54.000 -0.012 0.000 0.898 16 D CB 1.204 41.998 40.800 -0.010 0.000 1.202 16 D HN 0.424 nan 8.370 nan 0.000 0.428 17 T N -0.676 113.871 114.554 -0.012 0.000 2.902 17 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 17 T C 1.337 176.029 174.700 -0.012 0.000 1.009 17 T CA -0.903 61.190 62.100 -0.013 0.000 1.051 17 T CB 1.156 70.016 68.868 -0.015 0.000 0.999 17 T HN 0.172 nan 8.240 nan 0.000 0.474 18 V N 4.209 124.115 119.914 -0.012 0.000 3.380 18 V HA 0.135 4.255 4.120 -0.000 0.000 0.268 18 V C 1.696 177.782 176.094 -0.014 0.000 1.168 18 V CA 1.434 63.727 62.300 -0.012 0.000 1.156 18 V CB -1.317 30.500 31.823 -0.011 0.000 0.785 18 V HN 0.864 nan 8.190 nan 0.000 0.487 19 I N -2.070 118.491 120.570 -0.016 0.000 3.735 19 I HA 0.323 4.493 4.170 -0.000 0.000 0.310 19 I C 0.674 176.780 176.117 -0.018 0.000 1.270 19 I CA -0.148 61.140 61.300 -0.020 0.000 1.207 19 I CB -0.370 37.615 38.000 -0.024 0.000 1.013 19 I HN 0.162 nan 8.210 nan 0.000 0.452 20 L N 1.247 122.461 121.223 -0.015 0.000 3.550 20 L HA -0.169 4.170 4.340 -0.000 0.000 0.523 20 L C -0.849 176.013 176.870 -0.013 0.000 1.312 20 L CA 0.250 55.082 54.840 -0.014 0.000 0.864 20 L CB -1.800 40.251 42.059 -0.013 0.000 1.592 20 L HN 0.429 nan 8.230 nan 0.000 0.859 21 L N 0.237 121.452 121.223 -0.013 0.000 2.365 21 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 21 L C 0.758 177.622 176.870 -0.010 0.000 1.000 21 L CA -0.931 53.902 54.840 -0.012 0.000 0.819 21 L CB 1.850 43.902 42.059 -0.013 0.000 1.284 21 L HN 0.058 nan 8.230 nan 0.000 0.418 22 E N 1.949 122.144 120.200 -0.008 0.000 2.418 22 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 22 E C 0.543 177.138 176.600 -0.008 0.000 1.070 22 E CA 0.056 56.452 56.400 -0.008 0.000 0.931 22 E CB 0.895 30.592 29.700 -0.006 0.000 0.954 22 E HN 0.436 nan 8.360 nan 0.000 0.439 23 K N 1.182 121.576 120.400 -0.010 0.000 2.152 23 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 23 K C 1.772 178.366 176.600 -0.010 0.000 1.048 23 K CA 1.329 57.609 56.287 -0.012 0.000 0.933 23 K CB -0.071 32.421 32.500 -0.013 0.000 0.721 23 K HN 0.490 nan 8.250 nan 0.000 0.447 24 A N 0.706 123.522 122.820 -0.007 0.000 2.070 24 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 24 A C 2.052 179.635 177.584 -0.002 0.000 1.159 24 A CA 1.838 53.872 52.037 -0.004 0.000 0.656 24 A CB -0.501 18.497 19.000 -0.003 0.000 0.800 24 A HN 0.233 nan 8.150 nan 0.000 0.453 25 T N -0.643 113.910 114.554 -0.002 0.000 2.866 25 T HA -0.064 4.286 4.350 -0.000 0.000 0.250 25 T C 2.271 176.972 174.700 0.002 0.000 1.033 25 T CA 1.800 63.901 62.100 0.002 0.000 1.145 25 T CB -0.483 68.385 68.868 -0.000 0.000 0.866 25 T HN 0.768 nan 8.240 nan 0.000 0.434 26 T N 0.708 115.259 114.554 -0.005 0.000 2.867 26 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 26 T C 2.058 176.752 174.700 -0.009 0.000 1.057 26 T CA 1.567 63.663 62.100 -0.007 0.000 1.136 26 T CB -1.021 67.839 68.868 -0.013 0.000 0.874 26 T HN 0.263 nan 8.240 nan 0.000 0.466 27 T N 3.172 117.718 114.554 -0.013 0.000 2.643 27 T HA -0.023 4.327 4.350 -0.000 0.000 0.264 27 T C -0.279 174.413 174.700 -0.014 0.000 1.045 27 T CA 1.567 63.654 62.100 -0.022 0.000 1.155 27 T CB -1.331 67.522 68.868 -0.024 0.000 0.863 27 T HN 0.458 nan 8.240 nan 0.000 0.420 28 P HA 0.076 nan 4.420 nan 0.000 0.219 28 P C 1.531 178.847 177.300 0.026 0.000 1.150 28 P CA 0.912 64.017 63.100 0.008 0.000 0.814 28 P CB -0.234 31.473 31.700 0.012 0.000 0.787 29 I N -0.363 120.227 120.570 0.034 0.000 2.202 29 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 29 I C 2.603 178.761 176.117 0.069 0.000 1.091 29 I CA 1.313 62.652 61.300 0.065 0.000 1.368 29 I CB -0.810 37.220 38.000 0.049 0.000 1.058 29 I HN 0.016 nan 8.210 nan 0.000 0.410 30 C N 0.320 119.637 119.300 0.028 0.000 2.425 30 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 30 C C 2.815 177.810 174.990 0.009 0.000 1.280 30 C CA 0.627 59.655 59.018 0.016 0.000 1.744 30 C CB -0.906 26.820 27.740 -0.024 0.000 1.989 30 C HN 0.510 nan 8.230 nan 0.000 0.491 31 E N 1.163 121.361 120.200 -0.004 0.000 2.058 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 31 E C 2.320 178.932 176.600 0.020 0.000 0.997 31 E CA 2.011 58.405 56.400 -0.010 0.000 0.801 31 E CB -0.590 29.102 29.700 -0.013 0.000 0.746 31 E HN 0.612 nan 8.360 nan 0.000 0.450 32 G N 0.790 109.614 108.800 0.040 0.000 2.403 32 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 32 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 32 G C 1.691 176.635 174.900 0.075 0.000 1.154 32 G CA 0.733 45.858 45.100 0.042 0.000 0.784 32 G HN 0.273 nan 8.290 nan 0.000 0.538 33 M N 0.335 120.018 119.600 0.138 0.000 2.175 33 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 33 M C 2.256 178.642 176.300 0.144 0.000 1.063 33 M CA 0.959 56.380 55.300 0.201 0.000 1.119 33 M CB -0.072 32.652 32.600 0.207 0.000 1.377 33 M HN 0.104 nan 8.290 nan 0.000 0.415 34 N N 0.420 119.180 118.700 0.099 0.000 2.244 34 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 34 N C 1.569 177.136 175.510 0.095 0.000 1.016 34 N CA 1.105 54.218 53.050 0.106 0.000 0.866 34 N CB -0.192 38.352 38.487 0.096 0.000 0.980 34 N HN 0.410 nan 8.380 nan 0.000 0.430 35 R N 0.191 120.727 120.500 0.060 0.000 2.075 35 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 35 R C 2.208 178.509 176.300 0.002 0.000 1.126 35 R CA 0.708 56.823 56.100 0.024 0.000 0.963 35 R CB -0.286 30.013 30.300 -0.001 0.000 0.858 35 R HN 0.219 nan 8.270 nan 0.000 0.435 36 L N 0.399 121.628 121.223 0.011 0.000 2.056 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 36 L C 2.398 179.344 176.870 0.127 0.000 1.078 36 L CA 0.584 55.410 54.840 -0.023 0.000 0.749 36 L CB -0.420 41.653 42.059 0.023 0.000 0.901 36 L HN 0.172 nan 8.230 nan 0.000 0.433 37 L N 0.361 121.707 121.223 0.204 0.000 1.971 37 L HA -0.220 4.119 4.340 -0.000 0.000 0.215 37 L C 2.651 179.635 176.870 0.190 0.000 1.072 37 L CA 2.242 57.225 54.840 0.239 0.000 0.758 37 L CB -0.829 41.337 42.059 0.178 0.000 0.889 37 L HN 0.165 nan 8.230 nan 0.000 0.433 38 A N -1.417 121.473 122.820 0.117 0.000 1.908 38 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 38 A C 2.367 179.988 177.584 0.061 0.000 1.181 38 A CA 2.230 54.312 52.037 0.075 0.000 0.627 38 A CB -1.067 17.955 19.000 0.037 0.000 0.818 38 A HN 0.591 nan 8.150 nan 0.000 0.445 39 S N -0.870 114.848 115.700 0.030 0.000 2.368 39 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 39 S C 1.596 176.313 174.600 0.195 0.000 1.029 39 S CA 1.365 59.594 58.200 0.049 0.000 0.988 39 S CB -0.487 62.692 63.200 -0.034 0.000 0.838 39 S HN 0.512 nan 8.310 nan 0.000 0.462 40 F N 1.746 121.821 119.950 0.208 0.000 2.234 40 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 40 F C 2.610 178.544 175.800 0.224 0.000 1.087 40 F CA 0.734 58.865 58.000 0.219 0.000 1.340 40 F CB -0.809 38.307 39.000 0.193 0.000 1.031 40 F HN 0.130 nan 8.300 nan 0.000 0.500 41 Q N 0.350 120.361 119.800 0.352 0.000 2.084 41 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 41 Q C 2.311 178.489 176.000 0.296 0.000 0.978 41 Q CA 1.894 57.865 55.803 0.280 0.000 0.844 41 Q CB -0.541 28.303 28.738 0.176 0.000 0.898 41 Q HN 0.303 nan 8.270 nan 0.000 0.426 42 A N -0.104 122.847 122.820 0.218 0.000 1.902 42 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 42 A C 1.976 179.719 177.584 0.265 0.000 1.181 42 A CA 1.467 53.602 52.037 0.162 0.000 0.623 42 A CB -0.808 18.162 19.000 -0.051 0.000 0.818 42 A HN 0.454 nan 8.150 nan 0.000 0.443 43 L N -1.421 120.039 121.223 0.395 0.000 2.093 43 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 43 L C 2.296 179.271 176.870 0.174 0.000 1.085 43 L CA 2.331 57.303 54.840 0.219 0.000 0.755 43 L CB -0.938 41.255 42.059 0.222 0.000 0.904 43 L HN 0.567 nan 8.230 nan 0.000 0.435 44 Y N -0.435 119.980 120.300 0.191 0.000 2.128 44 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 44 Y C 2.177 178.091 175.900 0.023 0.000 1.154 44 Y CA 2.133 60.331 58.100 0.163 0.000 1.149 44 Y CB -0.265 38.275 38.460 0.133 0.000 0.976 44 Y HN 0.179 nan 8.280 nan 0.000 0.505 45 L N 0.245 121.368 121.223 -0.168 0.000 2.083 45 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 45 L C 2.706 179.389 176.870 -0.312 0.000 1.083 45 L CA 1.857 56.517 54.840 -0.300 0.000 0.752 45 L CB -0.687 41.337 42.059 -0.058 0.000 0.899 45 L HN 0.351 nan 8.230 nan 0.000 0.433 46 Q N -0.789 118.852 119.800 -0.264 0.000 2.046 46 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 46 Q C 2.263 177.838 176.000 -0.709 0.000 0.975 46 Q CA 1.687 57.204 55.803 -0.476 0.000 0.836 46 Q CB -0.099 28.386 28.738 -0.422 0.000 0.896 46 Q HN 0.365 nan 8.270 nan 0.000 0.428 47 Y N 0.776 120.838 120.300 -0.396 0.000 2.224 47 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 47 Y C 2.375 178.109 175.900 -0.277 0.000 1.146 47 Y CA 1.559 59.494 58.100 -0.276 0.000 1.182 47 Y CB -0.429 38.031 38.460 0.000 0.000 0.983 47 Y HN 0.284 nan 8.280 nan 0.000 0.524 48 Q N 0.423 120.009 119.800 -0.355 0.000 2.020 48 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 48 Q C 2.434 177.907 176.000 -0.878 0.000 0.982 48 Q CA 1.976 57.267 55.803 -0.853 0.000 0.838 48 Q CB -0.153 27.873 28.738 -1.186 0.000 0.899 48 Q HN 0.372 nan 8.270 nan 0.000 0.423 49 K N -0.468 119.625 120.400 -0.511 0.000 2.059 49 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 49 K C 1.736 178.302 176.600 -0.056 0.000 1.050 49 K CA 2.091 58.276 56.287 -0.170 0.000 0.927 49 K CB -0.284 32.143 32.500 -0.122 0.000 0.714 49 K HN 0.511 nan 8.250 nan 0.000 0.447 50 H N -2.042 116.841 119.070 -0.311 0.000 2.389 50 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 50 H C 2.253 177.430 175.328 -0.253 0.000 1.081 50 H CA 1.193 56.934 56.048 -0.512 0.000 1.345 50 H CB -0.084 28.901 29.762 -1.294 0.000 1.393 50 H HN 0.458 nan 8.280 nan 0.000 0.520 51 H N 0.410 119.437 119.070 -0.072 0.000 2.319 51 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 51 H C 1.635 177.158 175.328 0.324 0.000 1.092 51 H CA 1.879 58.022 56.048 0.158 0.000 1.302 51 H CB -0.190 29.575 29.762 0.006 0.000 1.373 51 H HN 0.159 nan 8.280 nan 0.000 0.497 52 F N -0.072 120.030 119.950 0.254 0.000 2.134 52 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 52 F C 2.687 178.586 175.800 0.165 0.000 1.097 52 F CA 1.369 59.483 58.000 0.190 0.000 1.264 52 F CB -0.960 38.119 39.000 0.132 0.000 1.001 52 F HN 0.313 nan 8.300 nan 0.000 0.479 53 V N -3.139 116.974 119.914 0.333 0.000 3.565 53 V HA 0.268 4.387 4.120 -0.000 0.000 0.260 53 V C 0.824 177.037 176.094 0.198 0.000 1.231 53 V CA -0.201 62.232 62.300 0.222 0.000 1.100 53 V CB -0.431 31.498 31.823 0.177 0.000 0.807 53 V HN -0.063 nan 8.190 nan 0.000 0.454 54 V N 3.663 123.745 119.914 0.281 0.000 2.694 54 V HA 0.266 4.386 4.120 -0.000 0.000 0.306 54 V C 0.288 176.580 176.094 0.329 0.000 1.054 54 V CA 0.969 63.465 62.300 0.326 0.000 1.161 54 V CB 0.470 32.593 31.823 0.500 0.000 0.916 54 V HN 0.967 nan 8.190 nan 0.000 0.490 55 E N 4.798 125.130 120.200 0.220 0.000 2.442 55 E HA 0.832 5.182 4.350 -0.000 0.000 0.271 55 E C -0.063 176.617 176.600 0.132 0.000 1.002 55 E CA -0.583 55.873 56.400 0.093 0.000 0.864 55 E CB 1.628 31.294 29.700 -0.057 0.000 1.573 55 E HN 1.418 nan 8.360 nan 0.000 0.456 56 G N -0.490 108.350 108.800 0.067 0.000 2.610 56 G HA2 0.039 3.999 3.960 -0.000 0.000 0.304 56 G HA3 0.039 3.999 3.960 -0.000 0.000 0.304 56 G C 0.648 175.626 174.900 0.130 0.000 1.309 56 G CA 0.196 45.346 45.100 0.082 0.000 0.906 56 G HN 1.103 nan 8.290 nan 0.000 0.521 57 A N -0.878 122.004 122.820 0.105 0.000 1.978 57 A HA 0.165 4.484 4.320 -0.000 0.000 0.220 57 A C 1.706 179.377 177.584 0.144 0.000 1.170 57 A CA 2.558 54.659 52.037 0.108 0.000 0.636 57 A CB -0.280 18.767 19.000 0.078 0.000 0.810 57 A HN 0.810 nan 8.150 nan 0.000 0.448 58 E N -1.289 119.003 120.200 0.153 0.000 2.423 58 E HA 0.249 4.599 4.350 -0.000 0.000 0.198 58 E C 0.678 177.387 176.600 0.181 0.000 1.038 58 E CA -0.475 56.016 56.400 0.151 0.000 1.011 58 E CB -0.271 29.497 29.700 0.113 0.000 1.118 58 E HN 0.591 nan 8.360 nan 0.000 0.451 59 F N 0.628 120.637 119.950 0.100 0.000 2.025 59 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 59 F C 1.778 177.695 175.800 0.194 0.000 1.132 59 F CA 1.670 59.737 58.000 0.112 0.000 1.191 59 F CB -0.473 38.562 39.000 0.059 0.000 0.963 59 F HN 0.203 nan 8.300 nan 0.000 0.481 60 Y N 1.586 121.611 120.300 -0.458 0.000 2.081 60 Y HA -0.118 4.432 4.550 -0.000 0.000 0.280 60 Y C -0.577 175.201 175.900 -0.203 0.000 1.163 60 Y CA 1.956 59.758 58.100 -0.498 0.000 1.135 60 Y CB -2.119 36.243 38.460 -0.163 0.000 0.970 60 Y HN 0.106 nan 8.280 nan 0.000 0.498 61 P HA -0.158 nan 4.420 nan 0.000 0.216 61 P C 1.974 179.240 177.300 -0.056 0.000 1.153 61 P CA 1.811 64.893 63.100 -0.029 0.000 0.848 61 P CB -0.134 31.634 31.700 0.113 0.000 0.787 62 L N -1.978 119.167 121.223 -0.130 0.000 2.056 62 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 62 L C 2.641 179.444 176.870 -0.112 0.000 1.078 62 L CA 1.413 56.057 54.840 -0.325 0.000 0.749 62 L CB -1.139 40.751 42.059 -0.281 0.000 0.901 62 L HN 0.036 nan 8.230 nan 0.000 0.433 63 H N 0.530 119.540 119.070 -0.101 0.000 2.292 63 H HA -0.267 4.289 4.556 -0.000 0.000 0.292 63 H C 2.347 177.743 175.328 0.113 0.000 1.100 63 H CA 2.372 58.394 56.048 -0.044 0.000 1.238 63 H CB -0.053 29.435 29.762 -0.457 0.000 1.355 63 H HN 0.323 nan 8.280 nan 0.000 0.484 64 Q N -1.177 118.590 119.800 -0.055 0.000 2.046 64 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 64 Q C 2.312 178.256 176.000 -0.094 0.000 0.975 64 Q CA 1.518 57.250 55.803 -0.117 0.000 0.836 64 Q CB -0.374 28.250 28.738 -0.191 0.000 0.896 64 Q HN 0.522 nan 8.270 nan 0.000 0.428 65 F N 0.321 120.140 119.950 -0.218 0.000 2.126 65 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 65 F C 1.527 177.156 175.800 -0.286 0.000 1.096 65 F CA 1.179 59.028 58.000 -0.252 0.000 1.255 65 F CB -0.016 38.823 39.000 -0.268 0.000 0.997 65 F HN -0.017 nan 8.300 nan 0.000 0.479 66 F N 0.852 120.688 119.950 -0.190 0.000 2.216 66 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 66 F C 2.629 178.158 175.800 -0.451 0.000 1.085 66 F CA 1.649 59.495 58.000 -0.256 0.000 1.326 66 F CB -1.322 37.763 39.000 0.141 0.000 1.027 66 F HN 0.156 nan 8.300 nan 0.000 0.497 67 Q N 0.302 119.881 119.800 -0.369 0.000 2.049 67 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 67 Q C 1.736 177.139 176.000 -0.995 0.000 0.971 67 Q CA 1.716 56.898 55.803 -1.036 0.000 0.833 67 Q CB -0.066 28.175 28.738 -0.828 0.000 0.896 67 Q HN 0.235 nan 8.270 nan 0.000 0.434 68 D N 0.010 120.033 120.400 -0.628 0.000 2.158 68 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 68 D C 1.948 177.886 176.300 -0.603 0.000 0.995 68 D CA 1.172 54.856 54.000 -0.526 0.000 0.846 68 D CB -0.459 40.110 40.800 -0.386 0.000 0.941 68 D HN 0.342 nan 8.370 nan 0.000 0.456 69 C N 0.655 119.474 119.300 -0.801 0.000 2.462 69 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 69 C C 2.714 177.396 174.990 -0.513 0.000 1.253 69 C CA 0.677 59.157 59.018 -0.897 0.000 1.713 69 C CB -1.386 25.308 27.740 -1.742 0.000 2.049 69 C HN 0.539 nan 8.230 nan 0.000 0.477 70 Y N 1.461 121.557 120.300 -0.340 0.000 2.352 70 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 70 Y C 2.105 178.029 175.900 0.040 0.000 1.136 70 Y CA 1.450 59.541 58.100 -0.015 0.000 1.227 70 Y CB -0.874 37.544 38.460 -0.070 0.000 0.991 70 Y HN 0.361 nan 8.280 nan 0.000 0.545 71 E N 0.616 120.676 120.200 -0.234 0.000 2.072 71 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 71 E C 2.227 178.719 176.600 -0.180 0.000 0.985 71 E CA 1.251 57.568 56.400 -0.139 0.000 0.801 71 E CB -0.132 29.390 29.700 -0.296 0.000 0.750 71 E HN 0.664 nan 8.360 nan 0.000 0.452 72 Q N 0.657 120.287 119.800 -0.283 0.000 2.079 72 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 72 Q C 2.242 177.875 176.000 -0.613 0.000 0.974 72 Q CA 1.073 56.643 55.803 -0.390 0.000 0.840 72 Q CB 0.221 28.744 28.738 -0.357 0.000 0.898 72 Q HN 0.113 nan 8.270 nan 0.000 0.430 73 V N 1.110 120.807 119.914 -0.362 0.000 2.407 73 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 73 V C 2.365 178.313 176.094 -0.242 0.000 1.055 73 V CA 2.020 64.163 62.300 -0.261 0.000 1.049 73 V CB -0.671 31.275 31.823 0.204 0.000 0.662 73 V HN 0.436 nan 8.190 nan 0.000 0.455 74 Q N 0.819 120.539 119.800 -0.135 0.000 2.152 74 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 74 Q C 1.767 177.642 176.000 -0.209 0.000 0.985 74 Q CA 2.519 58.169 55.803 -0.255 0.000 0.863 74 Q CB -0.641 27.982 28.738 -0.192 0.000 0.904 74 Q HN 0.717 nan 8.270 nan 0.000 0.422 75 D N -1.530 118.719 120.400 -0.252 0.000 2.117 75 D HA -0.190 4.449 4.640 -0.000 0.000 0.197 75 D C 1.486 177.696 176.300 -0.150 0.000 0.987 75 D CA 1.365 55.249 54.000 -0.193 0.000 0.829 75 D CB 0.003 40.648 40.800 -0.259 0.000 0.961 75 D HN 0.446 nan 8.370 nan 0.000 0.460 76 H N -0.522 118.391 119.070 -0.261 0.000 2.357 76 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 76 H C 2.411 177.605 175.328 -0.224 0.000 1.082 76 H CA 0.828 56.644 56.048 -0.387 0.000 1.342 76 H CB -0.775 28.388 29.762 -0.998 0.000 1.389 76 H HN 0.117 nan 8.280 nan 0.000 0.511 77 V N 0.937 120.816 119.914 -0.059 0.000 2.255 77 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 77 V C 2.417 178.561 176.094 0.084 0.000 1.051 77 V CA 2.276 64.601 62.300 0.041 0.000 1.018 77 V CB -0.785 31.013 31.823 -0.043 0.000 0.641 77 V HN 0.573 nan 8.190 nan 0.000 0.445 78 H N -0.090 118.938 119.070 -0.071 0.000 2.289 78 H HA -0.231 4.324 4.556 -0.000 0.000 0.296 78 H C 2.268 177.585 175.328 -0.017 0.000 1.091 78 H CA 1.575 57.593 56.048 -0.052 0.000 1.274 78 H CB 0.033 29.752 29.762 -0.072 0.000 1.364 78 H HN 0.432 nan 8.280 nan 0.000 0.490 79 A N 0.917 123.749 122.820 0.019 0.000 1.908 79 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 79 A C 2.572 180.171 177.584 0.025 0.000 1.181 79 A CA 1.538 53.544 52.037 -0.051 0.000 0.627 79 A CB -0.734 18.244 19.000 -0.038 0.000 0.818 79 A HN 0.451 nan 8.150 nan 0.000 0.445 80 L N -1.109 120.165 121.223 0.085 0.000 2.044 80 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 80 L C 2.888 179.823 176.870 0.108 0.000 1.075 80 L CA 1.003 55.917 54.840 0.124 0.000 0.747 80 L CB -0.983 41.212 42.059 0.225 0.000 0.903 80 L HN 0.485 nan 8.230 nan 0.000 0.435 81 G N -0.272 108.597 108.800 0.115 0.000 2.440 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 81 G C 1.482 176.431 174.900 0.082 0.000 1.154 81 G CA 0.950 46.109 45.100 0.098 0.000 0.767 81 G HN 0.404 nan 8.290 nan 0.000 0.552 82 E N -0.093 120.163 120.200 0.094 0.000 2.072 82 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 82 E C 2.482 179.101 176.600 0.032 0.000 0.982 82 E CA 0.699 57.142 56.400 0.072 0.000 0.803 82 E CB -0.087 29.669 29.700 0.092 0.000 0.755 82 E HN 0.398 nan 8.360 nan 0.000 0.453 83 R N 0.386 120.896 120.500 0.017 0.000 2.096 83 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 83 R C 2.428 178.729 176.300 0.003 0.000 1.127 83 R CA 1.146 57.243 56.100 -0.005 0.000 0.968 83 R CB -0.360 29.922 30.300 -0.031 0.000 0.861 83 R HN 0.284 nan 8.270 nan 0.000 0.440 84 L N 0.859 122.097 121.223 0.025 0.000 2.012 84 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 84 L C 2.086 178.965 176.870 0.014 0.000 1.073 84 L CA 2.189 57.045 54.840 0.027 0.000 0.748 84 L CB -0.467 41.623 42.059 0.052 0.000 0.891 84 L HN 0.356 nan 8.230 nan 0.000 0.431 85 N N -0.296 118.417 118.700 0.022 0.000 2.120 85 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 85 N C 1.802 177.315 175.510 0.006 0.000 1.024 85 N CA 1.609 54.668 53.050 0.016 0.000 0.852 85 N CB -0.423 38.079 38.487 0.024 0.000 1.003 85 N HN 0.353 nan 8.380 nan 0.000 0.424 86 G N 0.314 109.116 108.800 0.004 0.000 2.450 86 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 86 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 86 G C 1.349 176.243 174.900 -0.010 0.000 1.130 86 G CA 0.726 45.823 45.100 -0.004 0.000 0.760 86 G HN 0.365 nan 8.290 nan 0.000 0.557 87 L N 0.096 121.312 121.223 -0.011 0.000 2.554 87 L HA 0.255 4.595 4.340 -0.000 0.000 0.226 87 L C 2.000 178.861 176.870 -0.015 0.000 1.137 87 L CA 0.530 55.361 54.840 -0.015 0.000 0.863 87 L CB 0.105 42.154 42.059 -0.016 0.000 0.985 87 L HN 0.404 nan 8.230 nan 0.000 0.451 88 G N -0.576 108.216 108.800 -0.014 0.000 2.148 88 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 88 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 88 G C 0.388 175.272 174.900 -0.026 0.000 0.993 88 G CA -0.290 44.800 45.100 -0.017 0.000 0.661 88 G HN 0.491 nan 8.290 nan 0.000 0.518 89 G N -1.321 107.463 108.800 -0.028 0.000 2.557 89 G HA2 0.707 4.667 3.960 -0.000 0.000 0.302 89 G HA3 0.707 4.667 3.960 -0.000 0.000 0.302 89 G C -0.499 174.378 174.900 -0.037 0.000 1.311 89 G CA -0.166 44.903 45.100 -0.051 0.000 1.030 89 G HN 0.961 nan 8.290 nan 0.000 0.509 90 V N 2.244 122.117 119.914 -0.068 0.000 2.378 90 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 90 V C -2.028 174.111 176.094 0.075 0.000 1.016 90 V CA -1.410 60.897 62.300 0.010 0.000 0.840 90 V CB 1.718 33.568 31.823 0.045 0.000 0.994 90 V HN 0.622 nan 8.190 nan 0.000 0.431 91 P HA 0.118 nan 4.420 nan 0.000 0.271 91 P C -0.084 177.380 177.300 0.274 0.000 1.216 91 P CA 0.121 63.317 63.100 0.160 0.000 0.776 91 P CB 1.472 33.233 31.700 0.101 0.000 0.881 92 V N 2.442 122.549 119.914 0.322 0.000 2.740 92 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 92 V C 1.000 177.102 176.094 0.014 0.000 1.054 92 V CA 1.220 63.638 62.300 0.197 0.000 1.106 92 V CB 0.312 32.244 31.823 0.183 0.000 0.957 92 V HN 0.821 nan 8.190 nan 0.000 0.486 93 A N 4.544 127.295 122.820 -0.116 0.000 2.644 93 A HA 0.575 4.895 4.320 -0.000 0.000 0.193 93 A C 0.734 178.142 177.584 -0.293 0.000 1.464 93 A CA 0.497 52.440 52.037 -0.157 0.000 1.095 93 A CB -0.193 18.737 19.000 -0.116 0.000 1.405 93 A HN 1.228 nan 8.150 nan 0.000 0.558 94 G N -1.255 107.358 108.800 -0.311 0.000 2.412 94 G HA2 0.478 4.438 3.960 -0.000 0.000 0.318 94 G HA3 0.478 4.438 3.960 -0.000 0.000 0.318 94 G C 0.289 175.023 174.900 -0.278 0.000 1.146 94 G CA -0.482 44.399 45.100 -0.364 0.000 0.882 94 G HN 0.008 nan 8.290 nan 0.000 0.501 95 F N 0.036 119.945 119.950 -0.069 0.000 2.171 95 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 95 F C 2.798 178.557 175.800 -0.067 0.000 1.090 95 F CA 1.306 59.272 58.000 -0.056 0.000 1.293 95 F CB -0.343 38.632 39.000 -0.042 0.000 1.013 95 F HN 0.483 nan 8.300 nan 0.000 0.486 96 Q N 0.182 120.038 119.800 0.093 0.000 1.990 96 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 96 Q C 2.277 178.262 176.000 -0.025 0.000 0.980 96 Q CA 1.728 57.544 55.803 0.022 0.000 0.832 96 Q CB -0.350 28.383 28.738 -0.009 0.000 0.897 96 Q HN 0.287 nan 8.270 nan 0.000 0.427 97 Q N -0.427 119.318 119.800 -0.092 0.000 2.167 97 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 97 Q C 1.862 177.829 176.000 -0.055 0.000 0.970 97 Q CA 1.127 56.861 55.803 -0.116 0.000 0.855 97 Q CB -0.144 28.398 28.738 -0.325 0.000 0.911 97 Q HN 0.471 nan 8.270 nan 0.000 0.438 98 L N -0.542 120.650 121.223 -0.051 0.000 2.042 98 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 98 L C 2.290 179.151 176.870 -0.015 0.000 1.076 98 L CA 1.269 56.102 54.840 -0.011 0.000 0.749 98 L CB -0.621 41.445 42.059 0.012 0.000 0.893 98 L HN 0.300 nan 8.230 nan 0.000 0.432 99 A N -0.435 122.381 122.820 -0.006 0.000 1.969 99 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 99 A C 2.442 179.992 177.584 -0.056 0.000 1.169 99 A CA 1.581 53.595 52.037 -0.039 0.000 0.635 99 A CB -0.605 18.384 19.000 -0.019 0.000 0.810 99 A HN 0.417 nan 8.150 nan 0.000 0.445 100 A N -0.662 122.140 122.820 -0.031 0.000 1.968 100 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 100 A C 1.974 179.546 177.584 -0.020 0.000 1.169 100 A CA 1.164 53.188 52.037 -0.022 0.000 0.638 100 A CB -0.347 18.652 19.000 -0.003 0.000 0.812 100 A HN 0.447 nan 8.150 nan 0.000 0.446 101 L N -1.015 120.200 121.223 -0.012 0.000 2.477 101 L HA 0.076 4.415 4.340 -0.000 0.000 0.220 101 L C 1.089 177.933 176.870 -0.043 0.000 1.106 101 L CA -0.497 54.342 54.840 -0.001 0.000 0.851 101 L CB -0.244 41.844 42.059 0.049 0.000 0.994 101 L HN 0.419 nan 8.230 nan 0.000 0.462 102 C N 0.834 120.075 119.300 -0.098 0.000 2.596 102 C HA -0.027 4.432 4.460 -0.000 0.000 0.414 102 C C 2.172 177.050 174.990 -0.186 0.000 1.396 102 C CA -0.682 58.217 59.018 -0.198 0.000 1.698 102 C CB -0.032 27.496 27.740 -0.354 0.000 2.572 102 C HN 0.722 nan 8.230 nan 0.000 0.604 103 C N 4.779 124.005 119.300 -0.124 0.000 2.697 103 C HA 0.475 4.934 4.460 -0.000 0.000 0.267 103 C C 0.227 175.256 174.990 0.065 0.000 1.278 103 C CA -0.580 58.424 59.018 -0.023 0.000 1.708 103 C CB -2.521 25.220 27.740 0.002 0.000 1.860 103 C HN 0.800 nan 8.230 nan 0.000 0.589 104 F N -0.931 118.981 119.950 -0.064 0.000 2.640 104 F HA 0.729 5.256 4.527 -0.000 0.000 0.324 104 F C -0.389 175.381 175.800 -0.050 0.000 1.077 104 F CA -1.034 56.931 58.000 -0.058 0.000 0.965 104 F CB 0.512 39.470 39.000 -0.069 0.000 1.351 104 F HN -0.267 nan 8.300 nan 0.000 0.487 105 T N 3.008 117.619 114.554 0.096 0.000 2.749 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 105 T C -2.483 172.277 174.700 0.100 0.000 0.936 105 T CA -0.894 61.200 62.100 -0.010 0.000 1.060 105 T CB 0.611 69.490 68.868 0.018 0.000 0.904 105 T HN 0.338 nan 8.240 nan 0.000 0.500 106 P HA 0.192 nan 4.420 nan 0.000 0.274 106 P C 0.001 177.325 177.300 0.040 0.000 1.237 106 P CA -0.703 62.439 63.100 0.070 0.000 0.793 106 P CB 0.507 32.163 31.700 -0.074 0.000 0.977 107 E N 2.318 122.537 120.200 0.031 0.000 2.452 107 E HA 0.038 4.388 4.350 -0.000 0.000 0.261 107 E C -1.891 174.714 176.600 0.007 0.000 0.987 107 E CA -1.310 55.053 56.400 -0.062 0.000 0.926 107 E CB -0.217 29.452 29.700 -0.053 0.000 0.934 107 E HN 0.266 nan 8.360 nan 0.000 0.452 108 P HA 0.005 nan 4.420 nan 0.000 0.271 108 P C -0.717 176.736 177.300 0.256 0.000 1.233 108 P CA -0.145 63.042 63.100 0.145 0.000 0.789 108 P CB 0.463 32.287 31.700 0.207 0.000 0.951 109 E N 0.359 120.653 120.200 0.157 0.000 2.422 109 E HA 0.384 4.734 4.350 -0.000 0.000 0.260 109 E C 0.817 177.497 176.600 0.134 0.000 1.108 109 E CA 0.770 57.245 56.400 0.124 0.000 0.943 109 E CB -0.223 29.505 29.700 0.046 0.000 0.961 109 E HN 0.769 nan 8.360 nan 0.000 0.443 110 G N -0.465 108.375 108.800 0.066 0.000 2.629 110 G HA2 0.161 4.121 3.960 -0.000 0.000 0.686 110 G HA3 0.161 4.121 3.960 -0.000 0.000 0.686 110 G C -0.736 174.127 174.900 -0.061 0.000 1.232 110 G CA -0.478 44.588 45.100 -0.056 0.000 0.803 110 G HN 0.656 nan 8.290 nan 0.000 0.638 111 A N 0.532 123.264 122.820 -0.147 0.000 2.289 111 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 111 A C -0.190 177.237 177.584 -0.262 0.000 1.208 111 A CA -0.131 51.863 52.037 -0.072 0.000 0.845 111 A CB 0.229 19.213 19.000 -0.026 0.000 1.125 111 A HN 1.066 nan 8.150 nan 0.000 0.517 112 F N 1.419 121.372 119.950 0.004 0.000 2.509 112 F HA 0.327 4.854 4.527 -0.000 0.000 0.334 112 F C 1.280 177.066 175.800 -0.023 0.000 1.060 112 F CA -0.577 57.416 58.000 -0.011 0.000 0.997 112 F CB 1.315 40.304 39.000 -0.017 0.000 1.271 112 F HN 0.771 nan 8.300 nan 0.000 0.488 113 N N -0.123 118.684 118.700 0.180 0.000 2.354 113 N HA 0.029 4.769 4.740 -0.000 0.000 0.246 113 N C 1.041 176.603 175.510 0.087 0.000 1.285 113 N CA -0.130 52.983 53.050 0.104 0.000 0.925 113 N CB 0.997 39.535 38.487 0.085 0.000 1.174 113 N HN 0.884 nan 8.380 nan 0.000 0.478 114 C N -0.432 118.917 119.300 0.082 0.000 2.435 114 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 114 C C 2.721 177.756 174.990 0.074 0.000 1.321 114 C CA 0.333 59.405 59.018 0.090 0.000 1.752 114 C CB -1.461 26.346 27.740 0.110 0.000 1.959 114 C HN 0.906 nan 8.230 nan 0.000 0.500 115 R N 0.836 121.376 120.500 0.067 0.000 2.075 115 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 115 R C 2.558 178.889 176.300 0.051 0.000 1.126 115 R CA 1.699 57.837 56.100 0.064 0.000 0.963 115 R CB -0.366 29.972 30.300 0.063 0.000 0.858 115 R HN 0.676 nan 8.270 nan 0.000 0.435 116 Q N -0.212 119.615 119.800 0.044 0.000 2.050 116 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 116 Q C 2.237 178.201 176.000 -0.059 0.000 0.980 116 Q CA 1.988 57.794 55.803 0.005 0.000 0.840 116 Q CB -0.066 28.703 28.738 0.053 0.000 0.898 116 Q HN 0.386 nan 8.270 nan 0.000 0.424 117 M N 0.185 119.721 119.600 -0.105 0.000 2.082 117 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 117 M C 2.162 178.434 176.300 -0.047 0.000 1.069 117 M CA 1.531 56.623 55.300 -0.346 0.000 1.102 117 M CB -0.362 31.788 32.600 -0.750 0.000 1.336 117 M HN 0.244 nan 8.290 nan 0.000 0.404 118 L N -0.885 120.404 121.223 0.111 0.000 2.046 118 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 118 L C 2.612 179.570 176.870 0.147 0.000 1.077 118 L CA 1.064 56.041 54.840 0.227 0.000 0.747 118 L CB -0.577 41.592 42.059 0.182 0.000 0.896 118 L HN 0.249 nan 8.230 nan 0.000 0.432 119 S N -0.090 115.656 115.700 0.076 0.000 2.356 119 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 119 S C 1.742 176.349 174.600 0.011 0.000 1.032 119 S CA 1.361 59.586 58.200 0.042 0.000 1.005 119 S CB -0.366 62.846 63.200 0.020 0.000 0.867 119 S HN 0.443 nan 8.310 nan 0.000 0.449 120 N N 1.728 120.421 118.700 -0.012 0.000 2.069 120 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 120 N C 1.229 176.693 175.510 -0.077 0.000 1.031 120 N CA 1.290 54.316 53.050 -0.041 0.000 0.852 120 N CB -0.646 37.815 38.487 -0.044 0.000 1.018 120 N HN 0.355 nan 8.380 nan 0.000 0.423 121 D N 0.595 120.986 120.400 -0.015 0.000 2.117 121 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 121 D C 2.071 178.339 176.300 -0.054 0.000 0.987 121 D CA 0.360 54.299 54.000 -0.100 0.000 0.829 121 D CB -0.367 40.500 40.800 0.111 0.000 0.961 121 D HN 0.126 nan 8.370 nan 0.000 0.460 122 L N 1.081 122.330 121.223 0.044 0.000 1.994 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 122 L C 2.160 179.007 176.870 -0.037 0.000 1.071 122 L CA 1.756 56.622 54.840 0.043 0.000 0.745 122 L CB -0.691 41.414 42.059 0.078 0.000 0.892 122 L HN -0.033 nan 8.230 nan 0.000 0.431 123 Q N -0.610 119.155 119.800 -0.059 0.000 2.112 123 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 123 Q C 2.236 178.130 176.000 -0.176 0.000 0.987 123 Q CA 1.848 57.605 55.803 -0.077 0.000 0.858 123 Q CB -0.442 28.269 28.738 -0.045 0.000 0.905 123 Q HN 0.716 nan 8.270 nan 0.000 0.420 124 A N 1.311 123.901 122.820 -0.384 0.000 1.858 124 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 124 A C 1.968 179.240 177.584 -0.520 0.000 1.190 124 A CA 1.432 52.934 52.037 -0.891 0.000 0.617 124 A CB -0.416 17.623 19.000 -1.602 0.000 0.827 124 A HN 0.229 nan 8.150 nan 0.000 0.443 125 E N 0.003 120.031 120.200 -0.286 0.000 2.085 125 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 125 E C 2.175 178.728 176.600 -0.078 0.000 0.994 125 E CA 1.586 57.923 56.400 -0.104 0.000 0.801 125 E CB -0.441 29.272 29.700 0.022 0.000 0.743 125 E HN 0.794 nan 8.360 nan 0.000 0.453 126 Q N 0.195 119.954 119.800 -0.070 0.000 2.079 126 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 126 Q C 2.222 178.195 176.000 -0.045 0.000 0.974 126 Q CA 1.372 57.153 55.803 -0.037 0.000 0.840 126 Q CB -0.192 28.535 28.738 -0.019 0.000 0.898 126 Q HN 0.250 nan 8.270 nan 0.000 0.430 127 A N 0.877 123.661 122.820 -0.059 0.000 1.908 127 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 127 A C 2.023 179.573 177.584 -0.057 0.000 1.181 127 A CA 1.288 53.309 52.037 -0.027 0.000 0.627 127 A CB -0.634 18.391 19.000 0.042 0.000 0.818 127 A HN 0.317 nan 8.150 nan 0.000 0.445 128 I N -0.581 119.923 120.570 -0.109 0.000 2.252 128 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 128 I C 2.279 178.312 176.117 -0.139 0.000 1.102 128 I CA 1.049 62.239 61.300 -0.184 0.000 1.385 128 I CB -0.303 37.499 38.000 -0.330 0.000 1.064 128 I HN 0.294 nan 8.210 nan 0.000 0.414 129 I N 0.865 121.389 120.570 -0.078 0.000 2.151 129 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 129 I C 2.672 178.755 176.117 -0.056 0.000 1.080 129 I CA 1.885 63.157 61.300 -0.045 0.000 1.339 129 I CB -0.881 37.112 38.000 -0.012 0.000 1.039 129 I HN 0.298 nan 8.210 nan 0.000 0.409 130 G N 0.159 108.928 108.800 -0.051 0.000 2.440 130 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.218 130 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.218 130 G C 1.663 176.522 174.900 -0.069 0.000 1.154 130 G CA 1.127 46.200 45.100 -0.046 0.000 0.767 130 G HN 0.285 nan 8.290 nan 0.000 0.552 131 V N 0.804 120.660 119.914 -0.096 0.000 2.379 131 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 131 V C 2.893 178.866 176.094 -0.201 0.000 1.044 131 V CA 1.227 63.448 62.300 -0.131 0.000 1.036 131 V CB -0.461 31.279 31.823 -0.138 0.000 0.664 131 V HN 0.325 nan 8.190 nan 0.000 0.453 132 L N -0.366 120.723 121.223 -0.224 0.000 2.013 132 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 132 L C 2.857 179.609 176.870 -0.196 0.000 1.073 132 L CA 1.934 56.600 54.840 -0.290 0.000 0.753 132 L CB -0.555 41.404 42.059 -0.166 0.000 0.890 132 L HN 0.263 nan 8.230 nan 0.000 0.432 133 R N -0.582 119.858 120.500 -0.100 0.000 2.073 133 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 133 R C 2.324 178.600 176.300 -0.040 0.000 1.134 133 R CA 1.495 57.567 56.100 -0.046 0.000 0.952 133 R CB -0.389 29.896 30.300 -0.025 0.000 0.850 133 R HN 0.461 nan 8.270 nan 0.000 0.433 134 Q N 0.104 119.871 119.800 -0.055 0.000 2.096 134 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 134 Q C 2.225 178.206 176.000 -0.031 0.000 0.982 134 Q CA 1.205 56.986 55.803 -0.036 0.000 0.850 134 Q CB 0.051 28.766 28.738 -0.039 0.000 0.901 134 Q HN 0.307 nan 8.270 nan 0.000 0.422 135 Q N -0.272 119.473 119.800 -0.090 0.000 2.123 135 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 135 Q C 2.043 178.116 176.000 0.121 0.000 0.966 135 Q CA 1.278 57.050 55.803 -0.052 0.000 0.845 135 Q CB -0.267 28.307 28.738 -0.273 0.000 0.907 135 Q HN 0.370 nan 8.270 nan 0.000 0.439 136 A N 0.581 123.458 122.820 0.096 0.000 1.898 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 136 A C 2.336 180.001 177.584 0.134 0.000 1.181 136 A CA 1.909 54.088 52.037 0.236 0.000 0.620 136 A CB -0.789 18.310 19.000 0.164 0.000 0.819 136 A HN 0.359 nan 8.150 nan 0.000 0.442 137 T N -0.446 114.152 114.554 0.074 0.000 2.746 137 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 137 T C 2.073 176.807 174.700 0.056 0.000 1.039 137 T CA 1.619 63.751 62.100 0.053 0.000 1.142 137 T CB -0.245 68.641 68.868 0.030 0.000 0.866 137 T HN 0.646 nan 8.240 nan 0.000 0.444 138 Q N 0.629 120.466 119.800 0.062 0.000 2.030 138 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 138 Q C 2.572 178.614 176.000 0.069 0.000 0.986 138 Q CA 1.640 57.479 55.803 0.059 0.000 0.843 138 Q CB -0.352 28.422 28.738 0.061 0.000 0.904 138 Q HN 0.529 nan 8.270 nan 0.000 0.420 139 A N 0.961 123.844 122.820 0.104 0.000 1.873 139 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 139 A C 1.898 179.515 177.584 0.055 0.000 1.193 139 A CA 1.880 53.967 52.037 0.082 0.000 0.629 139 A CB -0.835 18.224 19.000 0.098 0.000 0.826 139 A HN 0.563 nan 8.150 nan 0.000 0.447 140 E N -0.690 119.547 120.200 0.063 0.000 2.049 140 E HA -0.209 4.140 4.350 -0.000 0.000 0.198 140 E C 2.384 179.005 176.600 0.035 0.000 1.007 140 E CA 1.506 57.934 56.400 0.047 0.000 0.809 140 E CB -0.248 29.482 29.700 0.051 0.000 0.749 140 E HN 0.621 nan 8.360 nan 0.000 0.450 141 S N 0.335 116.056 115.700 0.035 0.000 2.383 141 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 141 S C 1.856 176.469 174.600 0.022 0.000 1.030 141 S CA 0.885 59.100 58.200 0.026 0.000 1.002 141 S CB -0.072 63.144 63.200 0.026 0.000 0.829 141 S HN 0.191 nan 8.310 nan 0.000 0.467 142 L N 0.289 121.526 121.223 0.024 0.000 2.591 142 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 142 L C 1.728 178.605 176.870 0.012 0.000 1.133 142 L CA 0.443 55.293 54.840 0.017 0.000 0.880 142 L CB -0.218 41.853 42.059 0.020 0.000 1.033 142 L HN 0.586 nan 8.230 nan 0.000 0.450 143 G N 0.016 108.824 108.800 0.013 0.000 2.157 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 143 G C 0.098 174.999 174.900 0.002 0.000 0.979 143 G CA 0.150 45.254 45.100 0.007 0.000 0.650 143 G HN 0.349 nan 8.290 nan 0.000 0.529 144 D N 0.404 120.807 120.400 0.005 0.000 2.483 144 D HA 0.360 5.000 4.640 -0.000 0.000 0.220 144 D C 1.766 178.063 176.300 -0.004 0.000 1.173 144 D CA -0.542 53.454 54.000 -0.007 0.000 0.964 144 D CB 0.076 40.869 40.800 -0.012 0.000 1.046 144 D HN 0.423 nan 8.370 nan 0.000 0.517 145 R N 1.917 122.414 120.500 -0.005 0.000 2.075 145 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 145 R C 1.901 178.212 176.300 0.018 0.000 1.126 145 R CA 1.333 57.438 56.100 0.008 0.000 0.963 145 R CB -0.033 30.262 30.300 -0.008 0.000 0.858 145 R HN 0.404 nan 8.270 nan 0.000 0.435 146 A N 0.404 123.213 122.820 -0.018 0.000 1.898 146 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 146 A C 2.184 179.767 177.584 -0.002 0.000 1.181 146 A CA 1.800 53.828 52.037 -0.016 0.000 0.620 146 A CB -0.753 18.213 19.000 -0.057 0.000 0.819 146 A HN 0.246 nan 8.150 nan 0.000 0.442 147 T N 0.422 114.923 114.554 -0.088 0.000 2.684 147 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 147 T C 2.233 176.778 174.700 -0.258 0.000 1.036 147 T CA 1.819 63.764 62.100 -0.258 0.000 1.148 147 T CB -0.512 68.194 68.868 -0.270 0.000 0.863 147 T HN 0.609 nan 8.240 nan 0.000 0.436 148 A N 0.372 123.164 122.820 -0.046 0.000 1.940 148 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 148 A C 2.097 179.737 177.584 0.093 0.000 1.176 148 A CA 1.792 53.873 52.037 0.073 0.000 0.631 148 A CB -1.014 18.040 19.000 0.090 0.000 0.814 148 A HN 0.655 nan 8.150 nan 0.000 0.446 149 Y N -0.186 120.095 120.300 -0.031 0.000 2.163 149 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 149 Y C 2.006 177.892 175.900 -0.023 0.000 1.136 149 Y CA 1.798 59.887 58.100 -0.019 0.000 1.147 149 Y CB -0.328 38.114 38.460 -0.030 0.000 0.987 149 Y HN 0.236 nan 8.280 nan 0.000 0.509 150 L N -0.524 120.727 121.223 0.047 0.000 2.017 150 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 150 L C 2.009 178.852 176.870 -0.044 0.000 1.073 150 L CA 1.865 56.674 54.840 -0.052 0.000 0.745 150 L CB -1.315 40.700 42.059 -0.073 0.000 0.894 150 L HN 0.268 nan 8.230 nan 0.000 0.432 151 Y N 0.229 120.508 120.300 -0.036 0.000 2.165 151 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 151 Y C 2.545 178.396 175.900 -0.083 0.000 1.155 151 Y CA 1.227 59.303 58.100 -0.039 0.000 1.164 151 Y CB -1.041 37.419 38.460 -0.000 0.000 0.978 151 Y HN 0.312 nan 8.280 nan 0.000 0.513 152 D N -0.414 120.016 120.400 0.050 0.000 2.117 152 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 152 D C 2.190 178.421 176.300 -0.115 0.000 0.987 152 D CA 1.206 55.181 54.000 -0.042 0.000 0.829 152 D CB -0.395 40.356 40.800 -0.082 0.000 0.961 152 D HN 0.415 nan 8.370 nan 0.000 0.460 153 Q N 0.045 119.714 119.800 -0.218 0.000 2.061 153 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 153 Q C 2.322 178.240 176.000 -0.136 0.000 0.984 153 Q CA 1.094 56.766 55.803 -0.219 0.000 0.846 153 Q CB -0.067 28.492 28.738 -0.298 0.000 0.902 153 Q HN 0.300 nan 8.270 nan 0.000 0.421 154 I N 0.281 120.762 120.570 -0.149 0.000 2.252 154 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 154 I C 2.278 178.279 176.117 -0.193 0.000 1.102 154 I CA 0.396 61.505 61.300 -0.318 0.000 1.385 154 I CB -0.234 37.555 38.000 -0.352 0.000 1.064 154 I HN 0.299 nan 8.210 nan 0.000 0.414 155 L N 0.715 121.898 121.223 -0.067 0.000 2.042 155 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 155 L C 2.282 179.144 176.870 -0.013 0.000 1.076 155 L CA 1.730 56.558 54.840 -0.020 0.000 0.749 155 L CB -0.642 41.416 42.059 -0.003 0.000 0.893 155 L HN 0.147 nan 8.230 nan 0.000 0.432 156 L N -0.325 120.884 121.223 -0.024 0.000 2.012 156 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 156 L C 2.465 179.331 176.870 -0.007 0.000 1.073 156 L CA 1.976 56.815 54.840 -0.001 0.000 0.748 156 L CB -0.630 41.422 42.059 -0.013 0.000 0.891 156 L HN 0.264 nan 8.230 nan 0.000 0.431 157 K N -1.716 118.674 120.400 -0.017 0.000 2.155 157 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 157 K C 1.859 178.459 176.600 -0.001 0.000 1.052 157 K CA 1.507 57.791 56.287 -0.006 0.000 0.948 157 K CB -0.181 32.358 32.500 0.065 0.000 0.728 157 K HN 0.365 nan 8.250 nan 0.000 0.448 158 T N 1.240 115.811 114.554 0.029 0.000 2.737 158 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 158 T C 1.529 176.234 174.700 0.008 0.000 1.038 158 T CA 1.255 63.401 62.100 0.077 0.000 1.144 158 T CB -0.116 68.830 68.868 0.131 0.000 0.866 158 T HN 0.291 nan 8.240 nan 0.000 0.434 159 E N 0.792 120.984 120.200 -0.013 0.000 2.077 159 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 159 E C 2.304 178.736 176.600 -0.280 0.000 0.989 159 E CA 1.065 57.451 56.400 -0.024 0.000 0.800 159 E CB -0.110 29.636 29.700 0.076 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.452 160 E N 1.064 121.035 120.200 -0.382 0.000 2.085 160 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 160 E C 2.190 178.425 176.600 -0.607 0.000 0.994 160 E CA 1.001 56.914 56.400 -0.813 0.000 0.801 160 E CB 0.059 29.571 29.700 -0.313 0.000 0.743 160 E HN 0.055 nan 8.360 nan 0.000 0.453 161 R N -0.240 120.091 120.500 -0.281 0.000 2.081 161 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 161 R C 2.334 178.663 176.300 0.048 0.000 1.131 161 R CA 1.234 57.281 56.100 -0.088 0.000 0.960 161 R CB -0.274 30.010 30.300 -0.028 0.000 0.856 161 R HN 0.233 nan 8.270 nan 0.000 0.436 162 A N 0.661 123.470 122.820 -0.017 0.000 1.865 162 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 162 A C 2.055 179.672 177.584 0.055 0.000 1.191 162 A CA 1.721 53.789 52.037 0.052 0.000 0.623 162 A CB -0.991 18.035 19.000 0.044 0.000 0.826 162 A HN 0.687 nan 8.150 nan 0.000 0.444 163 Y N -2.460 117.860 120.300 0.033 0.000 2.509 163 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 163 Y C 2.078 177.719 175.900 -0.432 0.000 1.133 163 Y CA 1.145 59.130 58.100 -0.190 0.000 1.283 163 Y CB -0.705 37.634 38.460 -0.201 0.000 1.001 163 Y HN 0.361 nan 8.280 nan 0.000 0.555 164 H N 0.841 119.810 119.070 -0.168 0.000 2.357 164 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 164 H C 2.026 177.330 175.328 -0.039 0.000 1.082 164 H CA 2.286 58.285 56.048 -0.081 0.000 1.342 164 H CB -0.206 29.599 29.762 0.072 0.000 1.389 164 H HN 0.397 nan 8.280 nan 0.000 0.511 165 I N -0.368 120.359 120.570 0.261 0.000 2.226 165 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 165 I C 2.723 178.942 176.117 0.170 0.000 1.100 165 I CA 1.214 62.691 61.300 0.293 0.000 1.374 165 I CB -0.606 37.603 38.000 0.348 0.000 1.057 165 I HN 0.350 nan 8.210 nan 0.000 0.413 166 G N 0.176 109.014 108.800 0.062 0.000 2.469 166 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 166 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 166 G C 1.399 176.329 174.900 0.051 0.000 1.150 166 G CA 1.179 46.293 45.100 0.023 0.000 0.763 166 G HN 0.486 nan 8.290 nan 0.000 0.561 167 H N -1.249 117.822 119.070 0.002 0.000 2.389 167 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 167 H C 2.383 177.635 175.328 -0.125 0.000 1.081 167 H CA 0.802 56.781 56.048 -0.115 0.000 1.345 167 H CB -0.116 29.496 29.762 -0.251 0.000 1.393 167 H HN 0.333 nan 8.280 nan 0.000 0.520 168 F N 0.657 120.599 119.950 -0.014 0.000 2.161 168 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 168 F C 1.960 177.751 175.800 -0.016 0.000 1.089 168 F CA 1.185 59.141 58.000 -0.073 0.000 1.282 168 F CB -0.200 38.697 39.000 -0.171 0.000 1.010 168 F HN 0.087 nan 8.300 nan 0.000 0.485 169 L N -1.217 120.129 121.223 0.205 0.000 2.509 169 L HA 0.203 4.543 4.340 -0.000 0.000 0.222 169 L C 1.347 178.274 176.870 0.096 0.000 1.123 169 L CA -0.223 54.699 54.840 0.136 0.000 0.856 169 L CB -0.794 41.336 42.059 0.118 0.000 0.985 169 L HN -0.040 nan 8.230 nan 0.000 0.456 170 A N 0.335 123.209 122.820 0.089 0.000 2.448 170 A HA -0.044 4.276 4.320 -0.000 0.000 0.239 170 A C 0.383 177.992 177.584 0.042 0.000 1.080 170 A CA -0.021 52.053 52.037 0.061 0.000 0.779 170 A CB -0.114 18.919 19.000 0.054 0.000 1.026 170 A HN 0.296 nan 8.150 nan 0.000 0.499 171 N N 0.682 119.399 118.700 0.029 0.000 3.245 171 N HA 0.272 5.012 4.740 -0.000 0.000 0.296 171 N C -1.223 174.292 175.510 0.008 0.000 1.254 171 N CA 0.066 53.129 53.050 0.022 0.000 1.190 171 N CB 0.006 38.505 38.487 0.020 0.000 1.460 171 N HN 0.640 nan 8.380 nan 0.000 0.538 172 D N -0.621 119.781 120.400 0.004 0.000 2.581 172 D HA 0.600 5.240 4.640 -0.000 0.000 0.232 172 D C -1.463 174.835 176.300 -0.003 0.000 1.143 172 D CA -0.403 53.591 54.000 -0.009 0.000 0.881 172 D CB 1.896 42.677 40.800 -0.031 0.000 1.500 172 D HN 0.120 nan 8.370 nan 0.000 0.458 173 S N 1.264 116.961 115.700 -0.005 0.000 2.578 173 S HA 0.298 4.768 4.470 -0.000 0.000 0.272 173 S C 0.069 174.669 174.600 -0.001 0.000 1.145 173 S CA -0.596 57.606 58.200 0.003 0.000 0.835 173 S CB 0.757 63.966 63.200 0.016 0.000 1.104 173 S HN 0.421 nan 8.310 nan 0.000 0.458 174 L N 1.773 122.998 121.223 0.003 0.000 2.492 174 L HA 0.238 4.578 4.340 -0.000 0.000 0.223 174 L C 1.521 178.396 176.870 0.007 0.000 1.132 174 L CA 0.530 55.371 54.840 0.002 0.000 0.850 174 L CB -0.632 41.429 42.059 0.004 0.000 0.966 174 L HN 0.810 nan 8.230 nan 0.000 0.454 175 K N 1.322 121.729 120.400 0.012 0.000 2.402 175 K HA 0.252 4.572 4.320 -0.000 0.000 0.279 175 K C -0.341 176.265 176.600 0.009 0.000 1.082 175 K CA 0.423 56.718 56.287 0.013 0.000 1.080 175 K CB -0.299 32.212 32.500 0.018 0.000 0.899 175 K HN 0.042 nan 8.250 nan 0.000 0.469 176 V N 0.000 119.919 119.914 0.008 0.000 2.409 176 V HA 0.000 4.120 4.120 -0.000 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