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 3b48_1_B DATA FIRST_RESID 2 DATA SEQUENCE KADILLVSHS KXITDGIKEX IEQXNASEEI TIHSLGGTSD GSLGSDPXKI DATA SEQUENCE IDTINEADSD REFLIFADLG SAVLSSELAF DXLEEDQQKH YHLVDAPLVE DATA SEQUENCE GAFASAITAG VSDDLTQILA EAQNAGKKGW N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.507 176.600 -0.155 0.000 0.988 2 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 2 K CB 0.000 32.425 32.500 -0.124 0.000 1.064 3 A N 2.610 125.358 122.820 -0.120 0.000 2.414 3 A HA 0.797 5.114 4.320 -0.006 0.000 0.306 3 A C -1.528 176.021 177.584 -0.058 0.000 1.054 3 A CA -0.678 51.293 52.037 -0.111 0.000 0.724 3 A CB 1.154 20.117 19.000 -0.061 0.000 1.267 3 A HN 0.587 nan 8.150 nan 0.000 0.418 4 D N 0.572 120.960 120.400 -0.019 0.000 2.619 4 D HA 0.578 5.215 4.640 -0.006 0.000 0.241 4 D C -0.868 175.570 176.300 0.230 0.000 1.087 4 D CA -0.000 54.098 54.000 0.163 0.000 0.851 4 D CB 1.765 42.794 40.800 0.382 0.000 1.474 4 D HN 0.421 nan 8.370 nan 0.000 0.478 5 I N 2.005 122.718 120.570 0.237 0.000 2.339 5 I HA 0.279 4.445 4.170 -0.006 0.000 0.290 5 I C -1.013 175.289 176.117 0.308 0.000 0.994 5 I CA -0.757 60.704 61.300 0.268 0.000 1.191 5 I CB 0.787 38.851 38.000 0.107 0.000 1.343 5 I HN 0.052 nan 8.210 nan 0.000 0.458 6 L N 7.810 129.231 121.223 0.330 0.000 2.305 6 L HA 0.478 4.815 4.340 -0.006 0.000 0.284 6 L C -0.473 176.552 176.870 0.258 0.000 1.013 6 L CA -0.184 54.810 54.840 0.258 0.000 0.819 6 L CB 1.246 43.393 42.059 0.147 0.000 1.227 6 L HN 0.407 nan 8.230 nan 0.000 0.417 7 L N 4.610 125.950 121.223 0.194 0.000 2.277 7 L HA 0.587 4.924 4.340 -0.006 0.000 0.284 7 L C -0.630 176.321 176.870 0.135 0.000 1.028 7 L CA -0.677 54.259 54.840 0.160 0.000 0.835 7 L CB 1.319 43.434 42.059 0.093 0.000 1.215 7 L HN 0.261 nan 8.230 nan 0.000 0.425 8 V N 2.005 122.004 119.914 0.142 0.000 2.435 8 V HA 0.691 4.807 4.120 -0.006 0.000 0.290 8 V C 0.067 176.233 176.094 0.120 0.000 1.030 8 V CA -0.280 62.092 62.300 0.120 0.000 0.881 8 V CB 1.597 33.489 31.823 0.115 0.000 0.983 8 V HN 0.802 nan 8.190 nan 0.000 0.445 9 S N 1.064 116.837 115.700 0.121 0.000 2.588 9 S HA 0.399 4.866 4.470 -0.006 0.000 0.269 9 S C 0.546 175.264 174.600 0.196 0.000 1.157 9 S CA -0.573 57.711 58.200 0.141 0.000 0.824 9 S CB 1.449 64.712 63.200 0.106 0.000 1.126 9 S HN 0.849 nan 8.310 nan 0.000 0.464 10 H N 0.653 119.744 119.070 0.036 0.000 2.421 10 H HA 0.012 4.563 4.556 -0.007 0.000 0.298 10 H C 0.793 176.137 175.328 0.027 0.000 1.087 10 H CA 1.220 57.286 56.048 0.029 0.000 1.330 10 H CB 0.155 29.932 29.762 0.025 0.000 1.388 10 H HN 0.368 nan 8.280 nan 0.000 0.526 11 S N 0.669 116.461 115.700 0.153 0.000 2.429 11 S HA 0.206 4.672 4.470 -0.006 0.000 0.302 11 S C -0.057 174.582 174.600 0.066 0.000 1.115 11 S CA -0.804 57.451 58.200 0.090 0.000 1.095 11 S CB 1.404 64.649 63.200 0.075 0.000 0.987 11 S HN 0.259 nan 8.310 nan 0.000 0.474 15 T N -1.317 113.260 114.554 0.038 0.000 2.867 15 T HA -0.111 4.235 4.350 -0.006 0.000 0.268 15 T C 1.304 176.021 174.700 0.029 0.000 1.057 15 T CA 1.856 63.979 62.100 0.039 0.000 1.136 15 T CB -0.286 68.616 68.868 0.057 0.000 0.874 15 T HN 0.137 nan 8.240 nan 0.000 0.466 16 D N 1.720 122.136 120.400 0.027 0.000 2.117 16 D HA 0.027 4.663 4.640 -0.006 0.000 0.198 16 D C 2.473 178.779 176.300 0.012 0.000 0.982 16 D CA 1.438 55.450 54.000 0.020 0.000 0.828 16 D CB -0.990 39.822 40.800 0.019 0.000 0.967 16 D HN 0.570 nan 8.370 nan 0.000 0.464 17 G N 0.975 109.781 108.800 0.011 0.000 2.440 17 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.218 17 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.218 17 G C 1.829 176.728 174.900 -0.001 0.000 1.154 17 G CA 0.384 45.487 45.100 0.004 0.000 0.767 17 G HN 0.260 nan 8.290 nan 0.000 0.552 18 I N 0.605 121.175 120.570 -0.001 0.000 2.179 18 I HA -0.173 3.993 4.170 -0.006 0.000 0.242 18 I C 2.701 178.817 176.117 -0.003 0.000 1.088 18 I CA 1.718 63.013 61.300 -0.007 0.000 1.357 18 I CB -0.218 37.774 38.000 -0.014 0.000 1.051 18 I HN 0.207 nan 8.210 nan 0.000 0.409 19 K N 1.558 121.957 120.400 -0.002 0.000 2.002 19 K HA -0.209 4.107 4.320 -0.006 0.000 0.209 19 K C 1.257 177.855 176.600 -0.003 0.000 1.048 19 K CA 1.132 57.416 56.287 -0.006 0.000 0.930 19 K CB -0.208 32.289 32.500 -0.005 0.000 0.714 19 K HN 0.348 nan 8.250 nan 0.000 0.438 23 E N 1.220 121.432 120.200 0.020 0.000 2.118 23 E HA -0.203 4.144 4.350 -0.006 0.000 0.195 23 E C 0.928 177.534 176.600 0.010 0.000 0.992 23 E CA 1.213 57.616 56.400 0.004 0.000 0.804 23 E CB 0.096 29.791 29.700 -0.008 0.000 0.741 23 E HN 0.210 nan 8.360 nan 0.000 0.458 27 A N 0.418 123.242 122.820 0.005 0.000 2.251 27 A HA 0.159 4.475 4.320 -0.006 0.000 0.209 27 A C 1.257 178.784 177.584 -0.095 0.000 1.187 27 A CA 0.975 52.976 52.037 -0.061 0.000 0.823 27 A CB -0.010 18.953 19.000 -0.062 0.000 0.846 27 A HN 0.181 nan 8.150 nan 0.000 0.486 28 S N -1.246 114.420 115.700 -0.057 0.000 2.751 28 S HA 0.257 4.724 4.470 -0.006 0.000 0.247 28 S C 0.298 174.867 174.600 -0.052 0.000 1.103 28 S CA -0.205 57.957 58.200 -0.064 0.000 1.090 28 S CB -0.138 63.029 63.200 -0.055 0.000 0.928 28 S HN 0.462 nan 8.310 nan 0.000 0.502 29 E N 1.059 121.230 120.200 -0.049 0.000 2.274 29 E HA 0.012 4.358 4.350 -0.006 0.000 0.194 29 E C 1.521 178.097 176.600 -0.042 0.000 0.996 29 E CA 1.145 57.522 56.400 -0.039 0.000 0.840 29 E CB 0.067 29.747 29.700 -0.034 0.000 0.772 29 E HN 0.894 nan 8.360 nan 0.000 0.491 30 E N 0.843 121.013 120.200 -0.050 0.000 2.685 30 E HA 0.383 4.730 4.350 -0.006 0.000 0.208 30 E C -0.102 176.468 176.600 -0.051 0.000 0.996 30 E CA -0.119 56.252 56.400 -0.048 0.000 1.054 30 E CB 0.232 29.902 29.700 -0.050 0.000 1.075 30 E HN 0.165 nan 8.360 nan 0.000 0.460 31 I N -0.364 120.175 120.570 -0.051 0.000 2.787 31 I HA 0.372 4.538 4.170 -0.006 0.000 0.294 31 I C -1.132 174.957 176.117 -0.046 0.000 1.365 31 I CA -0.475 60.798 61.300 -0.045 0.000 1.029 31 I CB 2.659 40.632 38.000 -0.046 0.000 1.313 31 I HN -0.010 nan 8.210 nan 0.000 0.431 32 T N 7.059 121.591 114.554 -0.036 0.000 2.806 32 T HA 0.531 4.877 4.350 -0.006 0.000 0.290 32 T C -0.266 174.377 174.700 -0.097 0.000 0.966 32 T CA -0.275 61.775 62.100 -0.084 0.000 1.060 32 T CB 0.661 69.486 68.868 -0.072 0.000 0.927 32 T HN 0.178 nan 8.240 nan 0.000 0.485 33 I N 3.761 124.229 120.570 -0.171 0.000 2.404 33 I HA 0.303 4.469 4.170 -0.006 0.000 0.293 33 I C 0.264 176.240 176.117 -0.235 0.000 0.992 33 I CA -0.803 60.433 61.300 -0.106 0.000 1.149 33 I CB 1.189 39.153 38.000 -0.060 0.000 1.315 33 I HN 0.605 nan 8.210 nan 0.000 0.446 34 H N 3.327 122.434 119.070 0.063 0.000 2.511 34 H HA 0.211 4.766 4.556 -0.001 0.000 0.328 34 H C -0.141 175.219 175.328 0.053 0.000 1.044 34 H CA -0.410 55.675 56.048 0.062 0.000 1.212 34 H CB 2.185 31.996 29.762 0.081 0.000 1.428 34 H HN 0.481 nan 8.280 nan 0.000 0.483 35 S N 4.353 120.126 115.700 0.122 0.000 2.405 35 S HA 0.165 4.631 4.470 -0.006 0.000 0.291 35 S C 0.744 175.404 174.600 0.099 0.000 1.137 35 S CA -0.681 57.574 58.200 0.091 0.000 1.061 35 S CB -0.463 62.769 63.200 0.055 0.000 1.001 35 S HN 0.534 nan 8.310 nan 0.000 0.507 36 L N 4.824 126.107 121.223 0.101 0.000 3.066 36 L HA 0.399 4.735 4.340 -0.006 0.000 0.265 36 L C 1.315 178.226 176.870 0.070 0.000 1.232 36 L CA -0.661 54.229 54.840 0.084 0.000 1.031 36 L CB -0.108 42.003 42.059 0.086 0.000 1.379 36 L HN 0.699 nan 8.230 nan 0.000 0.563 37 G N -0.165 108.676 108.800 0.067 0.000 2.527 37 G HA2 0.482 4.438 3.960 -0.006 0.000 0.248 37 G HA3 0.482 4.438 3.960 -0.006 0.000 0.248 37 G C 0.372 175.297 174.900 0.042 0.000 1.231 37 G CA 0.625 45.763 45.100 0.063 0.000 0.838 37 G HN 0.342 nan 8.290 nan 0.000 0.570 38 G N -0.449 108.368 108.800 0.029 0.000 2.707 38 G HA2 0.293 4.250 3.960 -0.006 0.000 0.686 38 G HA3 0.293 4.250 3.960 -0.006 0.000 0.686 38 G C 0.207 175.094 174.900 -0.022 0.000 1.315 38 G CA 0.292 45.391 45.100 -0.001 0.000 0.832 38 G HN 1.866 nan 8.290 nan 0.000 0.573 39 T N -2.145 112.386 114.554 -0.039 0.000 2.770 39 T HA 0.584 4.930 4.350 -0.006 0.000 0.281 39 T C 2.220 176.912 174.700 -0.015 0.000 0.981 39 T CA 1.117 63.195 62.100 -0.036 0.000 0.955 39 T CB 0.985 69.825 68.868 -0.047 0.000 1.060 39 T HN 2.313 nan 8.240 nan 0.000 0.531 40 S N -0.010 115.683 115.700 -0.012 0.000 2.484 40 S HA -0.172 4.295 4.470 -0.006 0.000 0.250 40 S C 0.974 175.573 174.600 -0.002 0.000 0.995 40 S CA 1.327 59.524 58.200 -0.005 0.000 0.967 40 S CB -0.783 62.414 63.200 -0.006 0.000 0.752 40 S HN 0.952 nan 8.310 nan 0.000 0.517 41 D N -1.506 118.892 120.400 -0.004 0.000 2.563 41 D HA 0.317 4.953 4.640 -0.006 0.000 0.237 41 D C 1.193 177.493 176.300 0.001 0.000 1.282 41 D CA 0.266 54.266 54.000 -0.001 0.000 0.816 41 D CB -0.176 40.622 40.800 -0.003 0.000 1.066 41 D HN 0.498 nan 8.370 nan 0.000 0.501 42 G N 0.148 108.948 108.800 0.001 0.000 2.217 42 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.246 42 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.246 42 G C 0.517 175.418 174.900 0.001 0.000 0.990 42 G CA 0.178 45.281 45.100 0.005 0.000 0.627 42 G HN 0.425 nan 8.290 nan 0.000 0.522 43 S N 0.240 115.936 115.700 -0.008 0.000 2.569 43 S HA 0.381 4.847 4.470 -0.006 0.000 0.274 43 S C 0.891 175.476 174.600 -0.025 0.000 1.353 43 S CA -0.191 58.001 58.200 -0.013 0.000 1.023 43 S CB 0.483 63.669 63.200 -0.022 0.000 0.876 43 S HN 0.473 nan 8.310 nan 0.000 0.540 44 L N 2.854 124.069 121.223 -0.014 0.000 2.500 44 L HA 0.463 4.799 4.340 -0.006 0.000 0.272 44 L C 0.962 177.728 176.870 -0.175 0.000 1.149 44 L CA 0.286 55.119 54.840 -0.011 0.000 0.897 44 L CB -0.444 41.659 42.059 0.073 0.000 1.178 44 L HN 0.869 nan 8.230 nan 0.000 0.473 45 G N 1.885 110.454 108.800 -0.387 0.000 2.356 45 G HA2 0.246 4.202 3.960 -0.006 0.000 0.300 45 G HA3 0.246 4.202 3.960 -0.006 0.000 0.300 45 G C -1.655 173.010 174.900 -0.392 0.000 1.331 45 G CA -0.743 43.923 45.100 -0.723 0.000 0.905 45 G HN 0.377 nan 8.290 nan 0.000 0.587 46 S N -0.247 115.289 115.700 -0.273 0.000 2.542 46 S HA 0.712 5.178 4.470 -0.006 0.000 0.293 46 S C -1.604 172.974 174.600 -0.036 0.000 1.089 46 S CA -0.578 57.580 58.200 -0.070 0.000 0.961 46 S CB 2.087 65.308 63.200 0.036 0.000 1.062 46 S HN 0.751 nan 8.310 nan 0.000 0.483 47 D N 2.590 122.985 120.400 -0.008 0.000 2.549 47 D HA 0.468 5.104 4.640 -0.006 0.000 0.251 47 D C -2.387 173.921 176.300 0.015 0.000 1.153 47 D CA -1.844 52.154 54.000 -0.002 0.000 0.861 47 D CB 1.625 42.420 40.800 -0.008 0.000 1.207 47 D HN 0.115 nan 8.370 nan 0.000 0.543 51 I N 2.456 123.025 120.570 -0.002 0.000 2.142 51 I HA -0.254 3.912 4.170 -0.006 0.000 0.240 51 I C 2.101 178.186 176.117 -0.052 0.000 1.078 51 I CA 1.173 62.470 61.300 -0.005 0.000 1.343 51 I CB -0.373 37.679 38.000 0.087 0.000 1.046 51 I HN 0.111 nan 8.210 nan 0.000 0.405 52 I N 1.009 121.556 120.570 -0.039 0.000 2.091 52 I HA -0.316 3.850 4.170 -0.006 0.000 0.239 52 I C 2.303 178.362 176.117 -0.096 0.000 1.061 52 I CA 1.848 63.103 61.300 -0.075 0.000 1.317 52 I CB -1.566 36.395 38.000 -0.066 0.000 1.031 52 I HN 0.286 nan 8.210 nan 0.000 0.401 53 D N 0.735 121.093 120.400 -0.069 0.000 2.116 53 D HA -0.159 4.477 4.640 -0.006 0.000 0.193 53 D C 2.181 178.428 176.300 -0.089 0.000 0.998 53 D CA 1.940 55.903 54.000 -0.063 0.000 0.836 53 D CB -0.369 40.409 40.800 -0.037 0.000 0.951 53 D HN 0.326 nan 8.370 nan 0.000 0.449 54 T N 1.657 116.138 114.554 -0.122 0.000 2.652 54 T HA -0.131 4.215 4.350 -0.006 0.000 0.267 54 T C 2.012 176.547 174.700 -0.275 0.000 1.039 54 T CA 0.735 62.716 62.100 -0.199 0.000 1.153 54 T CB -0.113 68.582 68.868 -0.288 0.000 0.863 54 T HN 0.086 nan 8.240 nan 0.000 0.428 55 I N 2.084 122.425 120.570 -0.382 0.000 2.208 55 I HA -0.126 4.040 4.170 -0.006 0.000 0.245 55 I C 2.191 178.147 176.117 -0.269 0.000 1.097 55 I CA 1.232 62.176 61.300 -0.593 0.000 1.363 55 I CB -1.392 36.247 38.000 -0.601 0.000 1.051 55 I HN 0.227 nan 8.210 nan 0.000 0.413 56 N N 0.906 119.511 118.700 -0.160 0.000 2.309 56 N HA -0.158 4.578 4.740 -0.006 0.000 0.182 56 N C 1.697 177.188 175.510 -0.032 0.000 1.018 56 N CA 0.948 53.953 53.050 -0.077 0.000 0.876 56 N CB -0.041 38.408 38.487 -0.064 0.000 0.972 56 N HN 0.502 nan 8.380 nan 0.000 0.434 57 E N -0.065 120.116 120.200 -0.032 0.000 2.385 57 E HA 0.192 4.538 4.350 -0.006 0.000 0.194 57 E C 0.384 177.015 176.600 0.052 0.000 1.013 57 E CA -0.132 56.273 56.400 0.010 0.000 0.866 57 E CB 0.358 30.064 29.700 0.010 0.000 0.832 57 E HN 0.243 nan 8.360 nan 0.000 0.500 58 A N 1.080 123.945 122.820 0.075 0.000 2.272 58 A HA 0.155 4.472 4.320 -0.006 0.000 0.275 58 A C -0.162 177.525 177.584 0.172 0.000 1.096 58 A CA -0.647 51.497 52.037 0.179 0.000 0.822 58 A CB 0.405 19.622 19.000 0.363 0.000 1.088 58 A HN -0.059 nan 8.150 nan 0.000 0.495 59 D N 0.199 120.695 120.400 0.159 0.000 2.368 59 D HA 0.190 4.827 4.640 -0.006 0.000 0.240 59 D C 1.004 177.388 176.300 0.139 0.000 1.169 59 D CA 0.385 54.450 54.000 0.108 0.000 0.906 59 D CB 0.881 41.714 40.800 0.055 0.000 1.187 59 D HN 0.371 nan 8.370 nan 0.000 0.435 60 S N 0.102 115.854 115.700 0.086 0.000 2.561 60 S HA -0.103 4.363 4.470 -0.006 0.000 0.225 60 S C 0.757 175.336 174.600 -0.035 0.000 0.977 60 S CA 0.210 58.460 58.200 0.083 0.000 0.926 60 S CB -0.057 63.183 63.200 0.068 0.000 0.769 60 S HN 0.503 nan 8.310 nan 0.000 0.533 61 D N 0.946 121.301 120.400 -0.076 0.000 2.427 61 D HA 0.042 4.678 4.640 -0.006 0.000 0.224 61 D C 0.237 176.387 176.300 -0.249 0.000 1.157 61 D CA -0.351 53.551 54.000 -0.164 0.000 0.828 61 D CB 0.092 40.839 40.800 -0.090 0.000 0.974 61 D HN 0.047 nan 8.370 nan 0.000 0.498 62 R N 0.797 121.085 120.500 -0.353 0.000 2.540 62 R HA 0.400 4.736 4.340 -0.006 0.000 0.287 62 R C 0.162 176.031 176.300 -0.717 0.000 0.980 62 R CA -0.534 55.210 56.100 -0.594 0.000 0.966 62 R CB 0.924 30.654 30.300 -0.949 0.000 1.106 62 R HN 0.057 nan 8.270 nan 0.000 0.480 63 E N 2.367 122.283 120.200 -0.473 0.000 2.200 63 E HA 0.270 4.616 4.350 -0.006 0.000 0.283 63 E C -0.624 175.811 176.600 -0.276 0.000 1.015 63 E CA -0.283 56.016 56.400 -0.168 0.000 0.819 63 E CB 0.664 30.393 29.700 0.049 0.000 1.081 63 E HN 0.284 nan 8.360 nan 0.000 0.397 64 F N 2.605 122.682 119.950 0.212 0.000 2.388 64 F HA 0.312 4.835 4.527 -0.006 0.000 0.358 64 F C 0.282 176.126 175.800 0.074 0.000 1.122 64 F CA -0.735 57.325 58.000 0.099 0.000 1.056 64 F CB 0.812 39.819 39.000 0.013 0.000 1.155 64 F HN 0.108 nan 8.300 nan 0.000 0.461 65 L N 5.416 126.774 121.223 0.224 0.000 2.265 65 L HA 0.491 4.827 4.340 -0.006 0.000 0.289 65 L C -0.702 176.183 176.870 0.024 0.000 1.033 65 L CA -0.680 54.215 54.840 0.092 0.000 0.814 65 L CB 1.028 43.196 42.059 0.181 0.000 1.203 65 L HN 0.456 nan 8.230 nan 0.000 0.423 66 I N 3.985 124.408 120.570 -0.246 0.000 2.312 66 I HA 0.346 4.512 4.170 -0.006 0.000 0.290 66 I C -0.320 175.616 176.117 -0.301 0.000 1.008 66 I CA 0.241 61.429 61.300 -0.187 0.000 1.226 66 I CB 0.757 38.574 38.000 -0.306 0.000 1.371 66 I HN 0.239 nan 8.210 nan 0.000 0.468 67 F N 5.242 125.198 119.950 0.010 0.000 2.469 67 F HA 0.830 5.355 4.527 -0.004 0.000 0.332 67 F C 0.454 176.275 175.800 0.034 0.000 1.103 67 F CA -0.701 57.313 58.000 0.023 0.000 0.979 67 F CB 1.551 40.569 39.000 0.030 0.000 1.137 67 F HN 0.451 nan 8.300 nan 0.000 0.463 68 A N 1.586 124.515 122.820 0.182 0.000 2.469 68 A HA 0.591 4.907 4.320 -0.006 0.000 0.299 68 A C -0.397 177.255 177.584 0.113 0.000 1.098 68 A CA -0.656 51.460 52.037 0.132 0.000 0.737 68 A CB 1.172 20.229 19.000 0.095 0.000 1.312 68 A HN 0.713 nan 8.150 nan 0.000 0.414 69 D N 0.233 120.685 120.400 0.087 0.000 2.394 69 D HA 0.305 4.941 4.640 -0.006 0.000 0.237 69 D C 0.283 176.602 176.300 0.031 0.000 1.028 69 D CA 0.826 54.860 54.000 0.057 0.000 0.937 69 D CB -0.206 40.619 40.800 0.042 0.000 1.072 69 D HN 0.386 nan 8.370 nan 0.000 0.457 70 L N -2.115 119.114 121.223 0.010 0.000 2.540 70 L HA 0.568 4.904 4.340 -0.006 0.000 0.256 70 L C 0.906 177.750 176.870 -0.043 0.000 1.001 70 L CA -0.597 54.226 54.840 -0.027 0.000 0.843 70 L CB 2.188 44.204 42.059 -0.072 0.000 1.436 70 L HN 0.388 nan 8.230 nan 0.000 0.410 71 G N 1.320 110.098 108.800 -0.036 0.000 2.565 71 G HA2 -0.390 3.566 3.960 -0.006 0.000 0.295 71 G HA3 -0.390 3.566 3.960 -0.006 0.000 0.295 71 G C 0.875 175.813 174.900 0.063 0.000 1.165 71 G CA 0.957 46.044 45.100 -0.021 0.000 0.977 71 G HN 1.075 nan 8.290 nan 0.000 0.546 72 S N 0.910 116.711 115.700 0.169 0.000 2.496 72 S HA 0.453 4.920 4.470 -0.006 0.000 0.224 72 S C 2.570 177.270 174.600 0.166 0.000 0.996 72 S CA 1.444 59.758 58.200 0.190 0.000 0.927 72 S CB -0.114 63.236 63.200 0.249 0.000 0.774 72 S HN 1.994 nan 8.310 nan 0.000 0.524 73 A N 1.907 124.849 122.820 0.202 0.000 1.883 73 A HA 0.020 4.336 4.320 -0.006 0.000 0.217 73 A C 2.355 180.003 177.584 0.105 0.000 1.186 73 A CA 1.876 54.005 52.037 0.154 0.000 0.624 73 A CB -1.215 17.880 19.000 0.158 0.000 0.822 73 A HN 0.455 nan 8.150 nan 0.000 0.444 74 V N -0.379 119.585 119.914 0.083 0.000 2.261 74 V HA -0.230 3.886 4.120 -0.006 0.000 0.246 74 V C 2.493 178.625 176.094 0.064 0.000 1.047 74 V CA 1.963 64.301 62.300 0.062 0.000 1.015 74 V CB -0.848 31.000 31.823 0.041 0.000 0.642 74 V HN 0.590 nan 8.190 nan 0.000 0.446 75 L N 0.167 121.428 121.223 0.063 0.000 2.012 75 L HA -0.170 4.166 4.340 -0.006 0.000 0.210 75 L C 2.556 179.465 176.870 0.065 0.000 1.073 75 L CA 2.315 57.189 54.840 0.057 0.000 0.748 75 L CB -0.760 41.331 42.059 0.054 0.000 0.891 75 L HN 0.281 nan 8.230 nan 0.000 0.431 76 S N -0.806 114.939 115.700 0.074 0.000 2.365 76 S HA -0.212 4.254 4.470 -0.006 0.000 0.225 76 S C 1.994 176.653 174.600 0.099 0.000 1.039 76 S CA 1.592 59.836 58.200 0.073 0.000 1.033 76 S CB -0.448 62.795 63.200 0.072 0.000 0.887 76 S HN 0.596 nan 8.310 nan 0.000 0.447 77 S N 1.160 116.932 115.700 0.119 0.000 2.399 77 S HA -0.124 4.343 4.470 -0.006 0.000 0.231 77 S C 1.821 176.548 174.600 0.211 0.000 1.022 77 S CA 1.088 59.396 58.200 0.180 0.000 0.983 77 S CB -0.256 63.024 63.200 0.134 0.000 0.803 77 S HN 0.577 nan 8.310 nan 0.000 0.480 78 E N 0.860 121.134 120.200 0.124 0.000 2.076 78 E HA 0.053 4.400 4.350 -0.006 0.000 0.190 78 E C 1.938 178.598 176.600 0.098 0.000 0.979 78 E CA 0.628 57.084 56.400 0.095 0.000 0.807 78 E CB -0.198 29.529 29.700 0.045 0.000 0.761 78 E HN 0.388 nan 8.360 nan 0.000 0.454 79 L N 0.772 122.038 121.223 0.071 0.000 2.201 79 L HA -0.105 4.231 4.340 -0.006 0.000 0.212 79 L C 2.517 179.394 176.870 0.011 0.000 1.105 79 L CA 0.728 55.592 54.840 0.041 0.000 0.775 79 L CB -0.415 41.661 42.059 0.028 0.000 0.913 79 L HN 0.143 nan 8.230 nan 0.000 0.440 80 A N 0.114 122.948 122.820 0.023 0.000 1.898 80 A HA -0.244 4.072 4.320 -0.006 0.000 0.216 80 A C 2.156 179.614 177.584 -0.211 0.000 1.181 80 A CA 1.266 53.279 52.037 -0.040 0.000 0.620 80 A CB -0.731 18.310 19.000 0.068 0.000 0.819 80 A HN 0.383 nan 8.150 nan 0.000 0.442 81 F N 1.536 121.212 119.950 -0.457 0.000 2.043 81 F HA -0.153 4.370 4.527 -0.007 0.000 0.297 81 F C 0.844 176.425 175.800 -0.365 0.000 1.121 81 F CA 1.449 59.032 58.000 -0.694 0.000 1.199 81 F CB -0.417 38.265 39.000 -0.529 0.000 0.968 81 F HN 0.179 nan 8.300 nan 0.000 0.478 85 E N 0.748 120.840 120.200 -0.181 0.000 2.438 85 E HA -0.024 4.322 4.350 -0.006 0.000 0.261 85 E C 0.539 177.037 176.600 -0.169 0.000 1.103 85 E CA 0.197 56.512 56.400 -0.142 0.000 0.959 85 E CB 0.808 30.457 29.700 -0.084 0.000 0.958 85 E HN 0.570 nan 8.360 nan 0.000 0.447 86 E N 0.883 121.002 120.200 -0.136 0.000 2.077 86 E HA -0.199 4.147 4.350 -0.006 0.000 0.193 86 E C 1.336 177.874 176.600 -0.103 0.000 0.989 86 E CA 1.488 57.810 56.400 -0.130 0.000 0.800 86 E CB 0.142 29.789 29.700 -0.088 0.000 0.746 86 E HN 0.502 nan 8.360 nan 0.000 0.452 87 D N 0.194 120.557 120.400 -0.061 0.000 2.149 87 D HA -0.253 4.383 4.640 -0.006 0.000 0.198 87 D C 1.673 177.971 176.300 -0.003 0.000 0.990 87 D CA 1.119 55.105 54.000 -0.024 0.000 0.839 87 D CB -0.350 40.469 40.800 0.031 0.000 0.948 87 D HN 0.347 nan 8.370 nan 0.000 0.460 88 Q N 0.237 120.034 119.800 -0.005 0.000 2.187 88 Q HA -0.056 4.280 4.340 -0.006 0.000 0.199 88 Q C 2.349 178.362 176.000 0.022 0.000 0.957 88 Q CA 0.604 56.442 55.803 0.057 0.000 0.857 88 Q CB -0.035 28.692 28.738 -0.018 0.000 0.929 88 Q HN 0.400 nan 8.270 nan 0.000 0.453 89 Q N 0.886 120.606 119.800 -0.133 0.000 2.124 89 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 89 Q C 1.870 177.896 176.000 0.042 0.000 0.977 89 Q CA 1.189 56.910 55.803 -0.136 0.000 0.850 89 Q CB -0.046 28.451 28.738 -0.402 0.000 0.901 89 Q HN 0.150 nan 8.270 nan 0.000 0.429 90 K N -0.171 120.167 120.400 -0.103 0.000 2.283 90 K HA -0.142 4.174 4.320 -0.006 0.000 0.202 90 K C 0.886 177.297 176.600 -0.315 0.000 1.048 90 K CA 0.990 57.149 56.287 -0.214 0.000 0.948 90 K CB 0.228 32.532 32.500 -0.327 0.000 0.742 90 K HN 0.270 nan 8.250 nan 0.000 0.458 91 H N -1.529 117.573 119.070 0.053 0.000 2.542 91 H HA 0.049 4.602 4.556 -0.005 0.000 0.283 91 H C -1.041 174.272 175.328 -0.025 0.000 1.059 91 H CA -0.121 55.957 56.048 0.049 0.000 1.162 91 H CB -0.073 29.807 29.762 0.196 0.000 1.539 91 H HN 0.143 nan 8.280 nan 0.000 0.543 92 Y N 2.313 122.513 120.300 -0.165 0.000 2.334 92 Y HA 0.265 4.812 4.550 -0.005 0.000 0.336 92 Y C -0.540 175.211 175.900 -0.249 0.000 0.960 92 Y CA -0.775 57.292 58.100 -0.055 0.000 1.164 92 Y CB 0.569 39.122 38.460 0.155 0.000 1.155 92 Y HN 0.099 nan 8.280 nan 0.000 0.478 93 H N 7.897 126.965 119.070 -0.003 0.000 2.762 93 H HA 0.280 4.832 4.556 -0.007 0.000 0.310 93 H C -0.933 174.263 175.328 -0.221 0.000 1.004 93 H CA -0.751 55.264 56.048 -0.054 0.000 1.267 93 H CB 1.385 31.118 29.762 -0.048 0.000 1.437 93 H HN 0.665 nan 8.280 nan 0.000 0.498 94 L N 3.804 124.990 121.223 -0.062 0.000 2.385 94 L HA 0.109 4.445 4.340 -0.006 0.000 0.281 94 L C 0.189 176.948 176.870 -0.185 0.000 1.106 94 L CA -0.584 54.177 54.840 -0.132 0.000 0.856 94 L CB 0.471 42.492 42.059 -0.063 0.000 1.186 94 L HN 0.284 nan 8.230 nan 0.000 0.453 95 V N 2.410 122.108 119.914 -0.360 0.000 2.348 95 V HA 0.078 4.194 4.120 -0.006 0.000 0.270 95 V C 0.325 176.266 176.094 -0.256 0.000 1.037 95 V CA -0.613 61.445 62.300 -0.403 0.000 0.872 95 V CB 1.241 32.555 31.823 -0.849 0.000 1.002 95 V HN 0.577 nan 8.190 nan 0.000 0.464 96 D N 4.673 124.995 120.400 -0.129 0.000 2.489 96 D HA 0.482 5.118 4.640 -0.006 0.000 0.237 96 D C 0.062 176.351 176.300 -0.018 0.000 1.212 96 D CA 0.528 54.492 54.000 -0.060 0.000 1.058 96 D CB 0.523 41.299 40.800 -0.041 0.000 1.098 96 D HN 0.808 nan 8.370 nan 0.000 0.509 97 A N 3.514 126.344 122.820 0.017 0.000 2.604 97 A HA 0.599 4.916 4.320 -0.006 0.000 0.295 97 A C -2.772 174.905 177.584 0.155 0.000 1.067 97 A CA -1.158 50.941 52.037 0.102 0.000 0.683 97 A CB 1.485 20.597 19.000 0.188 0.000 1.281 97 A HN 0.209 nan 8.150 nan 0.000 0.407 98 P HA 0.235 nan 4.420 nan 0.000 0.272 98 P C 0.911 178.308 177.300 0.162 0.000 1.223 98 P CA -0.384 62.784 63.100 0.113 0.000 0.784 98 P CB 0.691 32.428 31.700 0.062 0.000 0.923 99 L N 4.075 125.376 121.223 0.130 0.000 1.955 99 L HA -0.193 4.144 4.340 -0.006 0.000 0.213 99 L C 2.195 179.066 176.870 0.002 0.000 1.072 99 L CA 2.046 56.958 54.840 0.120 0.000 0.755 99 L CB -1.219 40.896 42.059 0.093 0.000 0.888 99 L HN 0.176 nan 8.230 nan 0.000 0.432 100 V N -0.273 119.638 119.914 -0.004 0.000 2.244 100 V HA -0.254 3.862 4.120 -0.006 0.000 0.244 100 V C 2.530 178.607 176.094 -0.029 0.000 1.042 100 V CA 2.041 64.320 62.300 -0.036 0.000 1.006 100 V CB -0.782 31.020 31.823 -0.036 0.000 0.641 100 V HN 0.462 nan 8.190 nan 0.000 0.446 101 E N 0.882 121.078 120.200 -0.005 0.000 2.072 101 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 101 E C 2.279 178.918 176.600 0.066 0.000 0.985 101 E CA 1.262 57.680 56.400 0.030 0.000 0.801 101 E CB -0.859 28.842 29.700 0.002 0.000 0.750 101 E HN 0.565 nan 8.360 nan 0.000 0.452 102 G N 1.042 109.883 108.800 0.069 0.000 2.459 102 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.217 102 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.217 102 G C 1.724 176.540 174.900 -0.139 0.000 1.183 102 G CA 1.190 46.382 45.100 0.154 0.000 0.776 102 G HN 0.396 nan 8.290 nan 0.000 0.552 103 A N 0.332 122.752 122.820 -0.667 0.000 1.908 103 A HA 0.003 4.320 4.320 -0.006 0.000 0.218 103 A C 2.223 179.609 177.584 -0.329 0.000 1.181 103 A CA 1.799 53.265 52.037 -0.953 0.000 0.627 103 A CB -0.599 17.915 19.000 -0.810 0.000 0.818 103 A HN 0.491 nan 8.150 nan 0.000 0.445 104 F N 0.909 120.708 119.950 -0.252 0.000 2.113 104 F HA -0.009 4.512 4.527 -0.010 0.000 0.297 104 F C 2.484 178.221 175.800 -0.105 0.000 1.103 104 F CA 1.219 59.130 58.000 -0.148 0.000 1.248 104 F CB -0.482 38.451 39.000 -0.111 0.000 0.999 104 F HN 0.251 nan 8.300 nan 0.000 0.475 105 A N -0.202 122.580 122.820 -0.063 0.000 1.865 105 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 105 A C 2.376 179.873 177.584 -0.145 0.000 1.191 105 A CA 2.159 54.129 52.037 -0.111 0.000 0.623 105 A CB -1.425 17.594 19.000 0.032 0.000 0.826 105 A HN 0.453 nan 8.150 nan 0.000 0.444 106 S N -0.252 115.409 115.700 -0.065 0.000 2.365 106 S HA -0.152 4.315 4.470 -0.006 0.000 0.225 106 S C 2.299 176.830 174.600 -0.115 0.000 1.039 106 S CA 1.502 59.690 58.200 -0.020 0.000 1.033 106 S CB -0.541 62.756 63.200 0.162 0.000 0.887 106 S HN 0.834 nan 8.310 nan 0.000 0.447 107 A N 1.012 123.712 122.820 -0.200 0.000 1.930 107 A HA -0.017 4.299 4.320 -0.006 0.000 0.217 107 A C 2.030 179.452 177.584 -0.269 0.000 1.175 107 A CA 1.043 52.951 52.037 -0.213 0.000 0.627 107 A CB -0.475 18.394 19.000 -0.218 0.000 0.815 107 A HN 0.426 nan 8.150 nan 0.000 0.443 108 I N 0.578 120.888 120.570 -0.433 0.000 2.617 108 I HA -0.111 4.056 4.170 -0.006 0.000 0.256 108 I C 2.556 178.534 176.117 -0.232 0.000 1.167 108 I CA 2.117 63.169 61.300 -0.413 0.000 1.469 108 I CB -0.865 36.717 38.000 -0.697 0.000 1.098 108 I HN 0.555 nan 8.210 nan 0.000 0.436 109 T N -1.991 112.451 114.554 -0.188 0.000 3.067 109 T HA 0.135 4.481 4.350 -0.006 0.000 0.257 109 T C 1.887 176.533 174.700 -0.090 0.000 1.105 109 T CA 0.681 62.712 62.100 -0.115 0.000 1.104 109 T CB -0.134 68.681 68.868 -0.087 0.000 0.925 109 T HN 0.171 nan 8.240 nan 0.000 0.498 110 A N 1.217 123.980 122.820 -0.095 0.000 2.067 110 A HA 0.380 4.696 4.320 -0.006 0.000 0.219 110 A C 2.382 179.922 177.584 -0.072 0.000 1.158 110 A CA 1.013 53.004 52.037 -0.075 0.000 0.661 110 A CB -1.148 17.810 19.000 -0.070 0.000 0.801 110 A HN 0.613 nan 8.150 nan 0.000 0.452 111 G N -1.743 107.006 108.800 -0.086 0.000 3.026 111 G HA2 0.287 4.244 3.960 -0.006 0.000 0.208 111 G HA3 0.287 4.244 3.960 -0.006 0.000 0.208 111 G C 0.751 175.615 174.900 -0.060 0.000 1.169 111 G CA 0.959 46.016 45.100 -0.072 0.000 0.788 111 G HN 0.306 nan 8.290 nan 0.000 0.533 112 V N -1.095 118.783 119.914 -0.060 0.000 3.245 112 V HA 0.297 4.413 4.120 -0.006 0.000 0.246 112 V C 0.555 176.624 176.094 -0.043 0.000 1.487 112 V CA 0.747 63.018 62.300 -0.049 0.000 1.154 112 V CB 1.280 33.071 31.823 -0.054 0.000 0.971 112 V HN 0.285 nan 8.190 nan 0.000 0.443 113 S N -0.562 115.110 115.700 -0.047 0.000 2.536 113 S HA 0.425 4.891 4.470 -0.006 0.000 0.287 113 S C -0.236 174.339 174.600 -0.041 0.000 1.101 113 S CA -0.350 57.825 58.200 -0.041 0.000 0.950 113 S CB 1.914 65.090 63.200 -0.040 0.000 1.056 113 S HN 0.228 nan 8.310 nan 0.000 0.481 114 D N 1.727 122.106 120.400 -0.034 0.000 2.340 114 D HA 0.199 4.836 4.640 -0.006 0.000 0.220 114 D C -0.579 175.701 176.300 -0.033 0.000 1.039 114 D CA 0.352 54.332 54.000 -0.033 0.000 0.866 114 D CB 0.241 41.025 40.800 -0.026 0.000 0.913 114 D HN 0.547 nan 8.370 nan 0.000 0.523 115 D N 0.468 120.846 120.400 -0.036 0.000 2.453 115 D HA 0.011 4.648 4.640 -0.006 0.000 0.238 115 D C 1.037 177.308 176.300 -0.048 0.000 1.088 115 D CA -0.583 53.396 54.000 -0.035 0.000 0.854 115 D CB 1.038 41.821 40.800 -0.028 0.000 1.076 115 D HN -0.110 nan 8.370 nan 0.000 0.533 116 L N 3.632 124.820 121.223 -0.059 0.000 2.131 116 L HA -0.104 4.232 4.340 -0.006 0.000 0.210 116 L C 1.901 178.709 176.870 -0.103 0.000 1.092 116 L CA 1.892 56.672 54.840 -0.100 0.000 0.759 116 L CB -0.640 41.342 42.059 -0.128 0.000 0.903 116 L HN 0.441 nan 8.230 nan 0.000 0.435 117 T N -1.394 113.120 114.554 -0.067 0.000 2.720 117 T HA -0.246 4.101 4.350 -0.006 0.000 0.268 117 T C 1.798 176.470 174.700 -0.046 0.000 1.037 117 T CA 1.641 63.710 62.100 -0.053 0.000 1.144 117 T CB -0.176 68.674 68.868 -0.030 0.000 0.864 117 T HN 0.274 nan 8.240 nan 0.000 0.444 118 Q N 0.526 120.302 119.800 -0.041 0.000 2.123 118 Q HA 0.154 4.490 4.340 -0.006 0.000 0.199 118 Q C 2.110 178.089 176.000 -0.036 0.000 0.966 118 Q CA 1.053 56.835 55.803 -0.033 0.000 0.845 118 Q CB -0.530 28.189 28.738 -0.030 0.000 0.907 118 Q HN 0.562 nan 8.270 nan 0.000 0.439 119 I N -0.260 120.283 120.570 -0.045 0.000 2.264 119 I HA -0.296 3.871 4.170 -0.006 0.000 0.248 119 I C 1.852 177.955 176.117 -0.023 0.000 1.111 119 I CA 1.001 62.277 61.300 -0.039 0.000 1.382 119 I CB -0.182 37.787 38.000 -0.050 0.000 1.060 119 I HN 0.207 nan 8.210 nan 0.000 0.418 120 L N -0.013 121.179 121.223 -0.051 0.000 2.109 120 L HA -0.104 4.232 4.340 -0.006 0.000 0.207 120 L C 2.758 179.615 176.870 -0.021 0.000 1.086 120 L CA 1.003 55.813 54.840 -0.050 0.000 0.760 120 L CB -0.558 41.439 42.059 -0.102 0.000 0.910 120 L HN 0.212 nan 8.230 nan 0.000 0.437 121 A N -0.409 122.398 122.820 -0.021 0.000 1.898 121 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 121 A C 2.173 179.759 177.584 0.003 0.000 1.181 121 A CA 1.164 53.195 52.037 -0.011 0.000 0.620 121 A CB -0.255 18.736 19.000 -0.014 0.000 0.819 121 A HN 0.269 nan 8.150 nan 0.000 0.442 122 E N 0.301 120.503 120.200 0.003 0.000 2.038 122 E HA -0.167 4.179 4.350 -0.006 0.000 0.195 122 E C 2.388 179.011 176.600 0.037 0.000 1.000 122 E CA 1.384 57.790 56.400 0.009 0.000 0.803 122 E CB -0.900 28.795 29.700 -0.009 0.000 0.750 122 E HN 0.533 nan 8.360 nan 0.000 0.448 123 A N 1.455 124.317 122.820 0.070 0.000 1.859 123 A HA -0.283 4.033 4.320 -0.006 0.000 0.217 123 A C 2.125 179.776 177.584 0.112 0.000 1.198 123 A CA 2.108 54.232 52.037 0.144 0.000 0.629 123 A CB -0.879 18.299 19.000 0.296 0.000 0.830 123 A HN 0.305 nan 8.150 nan 0.000 0.446 124 Q N -0.659 119.181 119.800 0.066 0.000 2.376 124 Q HA -0.167 4.169 4.340 -0.006 0.000 0.211 124 Q C 0.759 176.776 176.000 0.029 0.000 0.986 124 Q CA 1.237 57.061 55.803 0.035 0.000 0.886 124 Q CB -0.197 28.545 28.738 0.006 0.000 0.927 124 Q HN 0.586 nan 8.270 nan 0.000 0.457 125 N N -1.073 117.645 118.700 0.030 0.000 2.236 125 N HA 0.135 4.871 4.740 -0.006 0.000 0.196 125 N C 0.674 176.195 175.510 0.019 0.000 1.114 125 N CA 0.444 53.505 53.050 0.019 0.000 0.859 125 N CB 0.509 39.003 38.487 0.011 0.000 0.982 125 N HN 0.197 nan 8.380 nan 0.000 0.493 126 A N 0.039 122.880 122.820 0.034 0.000 1.935 126 A HA 0.163 4.479 4.320 -0.006 0.000 0.214 126 A C 2.174 179.758 177.584 0.001 0.000 1.178 126 A CA 1.298 53.354 52.037 0.032 0.000 0.640 126 A CB -0.833 18.207 19.000 0.066 0.000 0.825 126 A HN 0.248 nan 8.150 nan 0.000 0.447 127 G N 0.010 108.811 108.800 0.002 0.000 2.501 127 G HA2 -0.091 3.865 3.960 -0.006 0.000 0.220 127 G HA3 -0.091 3.865 3.960 -0.006 0.000 0.220 127 G C 0.847 175.709 174.900 -0.064 0.000 1.114 127 G CA 0.510 45.597 45.100 -0.021 0.000 0.757 127 G HN 0.452 nan 8.290 nan 0.000 0.559 128 K N -0.249 120.108 120.400 -0.072 0.000 2.132 128 K HA 0.452 4.768 4.320 -0.006 0.000 0.241 128 K C 0.173 176.648 176.600 -0.209 0.000 1.000 128 K CA -0.682 55.539 56.287 -0.109 0.000 0.911 128 K CB 1.215 33.681 32.500 -0.057 0.000 1.093 128 K HN -0.084 nan 8.250 nan 0.000 0.460 129 K N -0.431 119.779 120.400 -0.317 0.000 2.521 129 K HA 0.138 4.454 4.320 -0.006 0.000 0.213 129 K C 0.509 176.811 176.600 -0.497 0.000 1.223 129 K CA 0.365 56.281 56.287 -0.617 0.000 1.013 129 K CB 1.179 32.861 32.500 -1.365 0.000 1.017 129 K HN 0.993 nan 8.250 nan 0.000 0.591 130 G N 1.892 110.576 108.800 -0.194 0.000 2.212 130 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.255 130 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.255 130 G C -0.483 174.558 174.900 0.235 0.000 1.062 130 G CA 0.032 45.132 45.100 -0.000 0.000 0.815 130 G HN 0.070 nan 8.290 nan 0.000 0.497 131 W N -0.623 120.677 121.300 -0.000 0.000 3.052 131 W HA 0.818 5.475 4.660 -0.005 0.000 0.366 131 W C 0.529 177.047 176.519 -0.001 0.000 1.438 131 W CA -0.229 57.115 57.345 -0.002 0.000 1.266 131 W CB 0.670 30.128 29.460 -0.004 0.000 1.720 131 W HN 1.004 nan 8.180 nan 0.000 0.657 132 N N 0.000 118.829 118.700 0.215 0.000 1.763 132 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 132 N CA 0.000 53.105 53.050 0.092 0.000 0.885 132 N CB 0.000 38.519 38.487 0.053 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667