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 3nrx_1_B DATA FIRST_RESID 3 DATA SEQUENCE AALKNYYEVH KELFEGVQKW EETWRLFLEF ERKASDPNXX XXXXXXLLKE DATA SEQUENCE EKQRAKLQKM LPKLEEELKA RIELWEQEHS KAFMVNGQKF MEYVAEQWEM DATA SEQUENCE HRLEKERAKQ ERQLKNKKQT ETEMLY 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.609 177.584 0.041 0.000 1.274 3 A CA 0.000 52.063 52.037 0.043 0.000 0.836 3 A CB 0.000 19.029 19.000 0.048 0.000 0.831 4 A N -0.460 122.374 122.820 0.024 0.000 1.898 4 A HA 0.142 4.464 4.320 0.004 0.000 0.216 4 A C 1.727 179.320 177.584 0.014 0.000 1.181 4 A CA 1.877 53.925 52.037 0.020 0.000 0.620 4 A CB -0.378 18.623 19.000 0.001 0.000 0.819 4 A HN 1.194 nan 8.150 nan 0.000 0.442 5 L N -0.626 120.582 121.223 -0.026 0.000 2.240 5 L HA -0.093 4.250 4.340 0.004 0.000 0.211 5 L C 2.898 179.705 176.870 -0.105 0.000 1.106 5 L CA 2.060 56.827 54.840 -0.122 0.000 0.793 5 L CB -0.977 40.982 42.059 -0.166 0.000 0.927 5 L HN 0.536 nan 8.230 nan 0.000 0.446 6 K N 0.235 120.675 120.400 0.066 0.000 2.057 6 K HA -0.253 4.070 4.320 0.004 0.000 0.207 6 K C 1.736 178.433 176.600 0.162 0.000 1.049 6 K CA 1.773 58.171 56.287 0.186 0.000 0.931 6 K CB -1.345 31.245 32.500 0.150 0.000 0.714 6 K HN 0.482 nan 8.250 nan 0.000 0.440 7 N N -0.859 117.906 118.700 0.108 0.000 2.069 7 N HA -0.209 4.533 4.740 0.004 0.000 0.191 7 N C 1.730 177.323 175.510 0.138 0.000 1.031 7 N CA 1.834 54.949 53.050 0.108 0.000 0.852 7 N CB -0.358 38.178 38.487 0.083 0.000 1.018 7 N HN 0.568 nan 8.380 nan 0.000 0.423 8 Y N -0.218 120.073 120.300 -0.016 0.000 2.114 8 Y HA -0.295 4.257 4.550 0.004 0.000 0.282 8 Y C 1.425 177.405 175.900 0.133 0.000 1.165 8 Y CA 1.866 59.959 58.100 -0.011 0.000 1.148 8 Y CB -0.531 37.821 38.460 -0.180 0.000 0.972 8 Y HN 0.205 nan 8.280 nan 0.000 0.504 9 Y N 0.550 120.975 120.300 0.209 0.000 2.314 9 Y HA -0.074 4.478 4.550 0.003 0.000 0.293 9 Y C 2.223 178.189 175.900 0.111 0.000 1.129 9 Y CA 1.291 59.477 58.100 0.142 0.000 1.201 9 Y CB -0.900 37.669 38.460 0.182 0.000 0.999 9 Y HN 0.424 nan 8.280 nan 0.000 0.541 10 E N -0.501 119.841 120.200 0.237 0.000 2.482 10 E HA -0.036 4.317 4.350 0.004 0.000 0.196 10 E C 1.611 178.277 176.600 0.109 0.000 1.047 10 E CA 0.652 57.140 56.400 0.147 0.000 0.869 10 E CB -0.879 28.885 29.700 0.106 0.000 0.836 10 E HN 0.205 nan 8.360 nan 0.000 0.520 11 V N 0.944 120.931 119.914 0.122 0.000 2.407 11 V HA -0.311 3.812 4.120 0.004 0.000 0.248 11 V C 2.428 178.544 176.094 0.036 0.000 1.055 11 V CA 2.217 64.575 62.300 0.096 0.000 1.049 11 V CB -0.893 31.020 31.823 0.150 0.000 0.662 11 V HN 0.578 nan 8.190 nan 0.000 0.455 12 H N 0.951 119.981 119.070 -0.066 0.000 2.319 12 H HA -0.225 4.334 4.556 0.005 0.000 0.299 12 H C 2.415 177.700 175.328 -0.071 0.000 1.092 12 H CA 1.986 57.855 56.048 -0.298 0.000 1.302 12 H CB 0.143 29.857 29.762 -0.081 0.000 1.373 12 H HN 0.435 nan 8.280 nan 0.000 0.497 13 K N 0.513 120.909 120.400 -0.007 0.000 2.044 13 K HA -0.224 4.099 4.320 0.004 0.000 0.210 13 K C 2.182 178.794 176.600 0.020 0.000 1.049 13 K CA 2.182 58.454 56.287 -0.025 0.000 0.927 13 K CB -1.712 30.771 32.500 -0.029 0.000 0.713 13 K HN 0.766 nan 8.250 nan 0.000 0.443 14 E N 1.072 121.265 120.200 -0.012 0.000 2.153 14 E HA -0.013 4.339 4.350 0.004 0.000 0.194 14 E C 2.132 178.663 176.600 -0.113 0.000 0.988 14 E CA 1.281 57.658 56.400 -0.038 0.000 0.811 14 E CB -0.667 29.017 29.700 -0.027 0.000 0.746 14 E HN 0.608 nan 8.360 nan 0.000 0.466 15 L N -1.640 119.444 121.223 -0.232 0.000 2.093 15 L HA -0.014 4.328 4.340 0.004 0.000 0.208 15 L C 2.585 179.226 176.870 -0.382 0.000 1.085 15 L CA 1.233 55.778 54.840 -0.492 0.000 0.755 15 L CB -0.336 41.048 42.059 -1.125 0.000 0.904 15 L HN 0.276 nan 8.230 nan 0.000 0.435 16 F N 0.164 120.003 119.950 -0.185 0.000 2.325 16 F HA -0.104 4.425 4.527 0.003 0.000 0.299 16 F C 2.591 178.314 175.800 -0.128 0.000 1.090 16 F CA 0.928 58.839 58.000 -0.149 0.000 1.392 16 F CB -0.141 38.762 39.000 -0.162 0.000 1.053 16 F HN 0.059 nan 8.300 nan 0.000 0.521 17 E N -0.082 120.145 120.200 0.045 0.000 2.106 17 E HA -0.147 4.205 4.350 0.004 0.000 0.192 17 E C 2.581 179.187 176.600 0.009 0.000 0.984 17 E CA 0.973 57.389 56.400 0.026 0.000 0.806 17 E CB -0.524 29.185 29.700 0.015 0.000 0.750 17 E HN 0.465 nan 8.360 nan 0.000 0.458 18 G N 1.011 109.785 108.800 -0.043 0.000 2.440 18 G HA2 -0.247 3.715 3.960 0.004 0.000 0.218 18 G HA3 -0.247 3.715 3.960 0.004 0.000 0.218 18 G C 1.749 176.650 174.900 0.001 0.000 1.154 18 G CA 0.883 45.965 45.100 -0.029 0.000 0.767 18 G HN 0.136 nan 8.290 nan 0.000 0.552 19 V N 0.546 120.357 119.914 -0.172 0.000 2.287 19 V HA -0.252 3.871 4.120 0.004 0.000 0.248 19 V C 2.862 179.028 176.094 0.119 0.000 1.053 19 V CA 2.219 64.364 62.300 -0.259 0.000 1.027 19 V CB -0.462 30.947 31.823 -0.690 0.000 0.646 19 V HN 0.393 nan 8.190 nan 0.000 0.447 20 Q N 0.405 120.266 119.800 0.103 0.000 2.061 20 Q HA -0.291 4.052 4.340 0.004 0.000 0.204 20 Q C 2.318 178.430 176.000 0.187 0.000 0.984 20 Q CA 2.335 58.231 55.803 0.155 0.000 0.846 20 Q CB -0.218 28.583 28.738 0.104 0.000 0.902 20 Q HN 0.564 nan 8.270 nan 0.000 0.421 21 K N -0.058 120.439 120.400 0.162 0.000 2.032 21 K HA -0.193 4.129 4.320 0.004 0.000 0.209 21 K C 1.727 178.454 176.600 0.211 0.000 1.048 21 K CA 1.881 58.260 56.287 0.154 0.000 0.927 21 K CB -0.948 31.628 32.500 0.128 0.000 0.712 21 K HN 0.358 nan 8.250 nan 0.000 0.441 22 W N 1.330 122.712 121.300 0.135 0.000 2.354 22 W HA -0.193 4.470 4.660 0.004 0.000 0.315 22 W C 2.032 178.697 176.519 0.242 0.000 1.206 22 W CA 2.044 59.504 57.345 0.192 0.000 1.290 22 W CB -0.356 29.260 29.460 0.261 0.000 1.152 22 W HN 0.215 nan 8.180 nan 0.000 0.489 23 E N 0.491 121.069 120.200 0.631 0.000 2.070 23 E HA -0.305 4.048 4.350 0.004 0.000 0.197 23 E C 2.025 178.739 176.600 0.191 0.000 1.004 23 E CA 2.202 58.904 56.400 0.504 0.000 0.805 23 E CB -0.537 29.451 29.700 0.479 0.000 0.744 23 E HN 0.516 nan 8.360 nan 0.000 0.451 24 E N -1.186 119.097 120.200 0.139 0.000 2.047 24 E HA -0.148 4.205 4.350 0.004 0.000 0.191 24 E C 1.782 178.386 176.600 0.007 0.000 0.987 24 E CA 1.673 58.114 56.400 0.068 0.000 0.799 24 E CB -0.021 29.722 29.700 0.071 0.000 0.752 24 E HN 0.255 nan 8.360 nan 0.000 0.449 25 T N 0.807 115.343 114.554 -0.029 0.000 2.746 25 T HA -0.183 4.170 4.350 0.004 0.000 0.267 25 T C 1.262 175.893 174.700 -0.115 0.000 1.039 25 T CA 1.145 63.204 62.100 -0.068 0.000 1.142 25 T CB -0.496 68.316 68.868 -0.094 0.000 0.866 25 T HN 0.447 nan 8.240 nan 0.000 0.444 26 W N 2.652 123.615 121.300 -0.562 0.000 2.355 26 W HA -0.143 4.519 4.660 0.003 0.000 0.309 26 W C 2.455 178.797 176.519 -0.295 0.000 1.206 26 W CA 0.998 57.939 57.345 -0.674 0.000 1.284 26 W CB -0.266 28.400 29.460 -1.323 0.000 1.145 26 W HN 0.097 nan 8.180 nan 0.000 0.502 27 R N 0.820 121.189 120.500 -0.218 0.000 2.091 27 R HA -0.207 4.136 4.340 0.004 0.000 0.238 27 R C 2.408 178.587 176.300 -0.201 0.000 1.136 27 R CA 1.767 57.727 56.100 -0.233 0.000 0.959 27 R CB -0.932 29.327 30.300 -0.069 0.000 0.856 27 R HN 0.312 nan 8.270 nan 0.000 0.437 28 L N -0.144 121.030 121.223 -0.082 0.000 2.017 28 L HA -0.185 4.157 4.340 0.004 0.000 0.208 28 L C 2.457 179.373 176.870 0.076 0.000 1.073 28 L CA 1.311 56.165 54.840 0.024 0.000 0.745 28 L CB -0.540 41.575 42.059 0.093 0.000 0.894 28 L HN 0.175 nan 8.230 nan 0.000 0.432 29 F N 0.409 120.261 119.950 -0.163 0.000 2.161 29 F HA -0.230 4.299 4.527 0.003 0.000 0.300 29 F C 2.123 177.725 175.800 -0.331 0.000 1.089 29 F CA 1.487 59.369 58.000 -0.196 0.000 1.282 29 F CB -0.167 38.671 39.000 -0.269 0.000 1.010 29 F HN -0.105 nan 8.300 nan 0.000 0.485 30 L N 0.414 121.246 121.223 -0.652 0.000 2.056 30 L HA -0.194 4.148 4.340 0.004 0.000 0.207 30 L C 2.583 179.157 176.870 -0.494 0.000 1.078 30 L CA 1.868 56.227 54.840 -0.801 0.000 0.749 30 L CB -0.917 40.626 42.059 -0.860 0.000 0.901 30 L HN 0.332 nan 8.230 nan 0.000 0.433 31 E N -0.221 119.764 120.200 -0.358 0.000 2.106 31 E HA -0.221 4.132 4.350 0.004 0.000 0.192 31 E C 2.057 178.436 176.600 -0.368 0.000 0.984 31 E CA 1.232 57.434 56.400 -0.331 0.000 0.806 31 E CB -0.437 29.067 29.700 -0.326 0.000 0.750 31 E HN 0.308 nan 8.360 nan 0.000 0.458 32 F N 1.863 121.652 119.950 -0.270 0.000 2.163 32 F HA -0.041 4.488 4.527 0.002 0.000 0.297 32 F C 2.504 178.135 175.800 -0.281 0.000 1.094 32 F CA 1.192 59.056 58.000 -0.227 0.000 1.290 32 F CB -0.091 38.805 39.000 -0.172 0.000 1.017 32 F HN -0.043 nan 8.300 nan 0.000 0.483 33 E N 0.421 120.439 120.200 -0.304 0.000 2.070 33 E HA -0.235 4.118 4.350 0.004 0.000 0.197 33 E C 2.280 178.778 176.600 -0.170 0.000 1.004 33 E CA 1.443 57.645 56.400 -0.331 0.000 0.805 33 E CB -0.330 29.018 29.700 -0.587 0.000 0.744 33 E HN 0.435 nan 8.360 nan 0.000 0.451 34 R N 0.506 120.893 120.500 -0.189 0.000 2.115 34 R HA -0.035 4.307 4.340 0.004 0.000 0.226 34 R C 2.390 178.621 176.300 -0.115 0.000 1.100 34 R CA 0.933 56.953 56.100 -0.134 0.000 0.980 34 R CB -0.052 30.157 30.300 -0.150 0.000 0.875 34 R HN 0.037 nan 8.270 nan 0.000 0.445 35 K N 0.494 120.811 120.400 -0.138 0.000 2.097 35 K HA -0.053 4.270 4.320 0.004 0.000 0.206 35 K C 2.062 178.633 176.600 -0.048 0.000 1.049 35 K CA 1.376 57.599 56.287 -0.107 0.000 0.933 35 K CB -0.081 32.328 32.500 -0.152 0.000 0.717 35 K HN 0.143 nan 8.250 nan 0.000 0.442 36 A N 0.888 123.690 122.820 -0.029 0.000 2.067 36 A HA -0.094 4.228 4.320 0.004 0.000 0.219 36 A C 1.689 179.265 177.584 -0.013 0.000 1.158 36 A CA 1.705 53.739 52.037 -0.004 0.000 0.661 36 A CB -0.157 18.845 19.000 0.004 0.000 0.801 36 A HN 0.319 nan 8.150 nan 0.000 0.452 37 S N -0.912 114.771 115.700 -0.029 0.000 2.754 37 S HA 0.246 4.719 4.470 0.004 0.000 0.247 37 S C -0.430 174.152 174.600 -0.030 0.000 1.031 37 S CA -0.116 58.069 58.200 -0.025 0.000 1.014 37 S CB -0.228 62.957 63.200 -0.026 0.000 0.918 37 S HN 0.339 nan 8.310 nan 0.000 0.519 38 D N 3.363 123.742 120.400 -0.035 0.000 2.295 38 D HA 0.398 5.041 4.640 0.004 0.000 0.248 38 D C -2.555 173.730 176.300 -0.025 0.000 1.154 38 D CA -1.605 52.374 54.000 -0.035 0.000 0.857 38 D CB 1.148 41.920 40.800 -0.046 0.000 1.117 38 D HN 0.085 nan 8.370 nan 0.000 0.468 39 P HA 0.299 nan 4.420 nan 0.000 0.231 39 P C -0.760 176.530 177.300 -0.017 0.000 1.811 39 P CA -0.121 62.970 63.100 -0.015 0.000 1.051 39 P CB -0.093 31.600 31.700 -0.012 0.000 1.951 50 L N 1.815 123.052 121.223 0.023 0.000 2.027 50 L HA 0.009 4.351 4.340 0.004 0.000 0.206 50 L C 2.919 179.796 176.870 0.011 0.000 1.074 50 L CA 3.052 57.901 54.840 0.015 0.000 0.745 50 L CB -1.010 41.055 42.059 0.010 0.000 0.898 50 L HN 0.414 nan 8.230 nan 0.000 0.433 51 K N -0.278 120.133 120.400 0.020 0.000 2.103 51 K HA -0.222 4.101 4.320 0.004 0.000 0.207 51 K C 1.963 178.571 176.600 0.012 0.000 1.048 51 K CA 2.004 58.301 56.287 0.016 0.000 0.930 51 K CB -0.982 31.539 32.500 0.034 0.000 0.716 51 K HN 0.584 nan 8.250 nan 0.000 0.444 52 E N -0.046 120.199 120.200 0.075 0.000 2.047 52 E HA -0.128 4.224 4.350 0.004 0.000 0.191 52 E C 2.229 178.828 176.600 -0.003 0.000 0.987 52 E CA 0.800 57.291 56.400 0.152 0.000 0.799 52 E CB 0.036 29.900 29.700 0.273 0.000 0.752 52 E HN 0.514 nan 8.360 nan 0.000 0.449 53 E N 1.080 121.290 120.200 0.017 0.000 2.130 53 E HA -0.239 4.114 4.350 0.004 0.000 0.196 53 E C 1.933 178.501 176.600 -0.053 0.000 0.998 53 E CA 0.960 57.356 56.400 -0.007 0.000 0.806 53 E CB -0.131 29.575 29.700 0.011 0.000 0.738 53 E HN 0.182 nan 8.360 nan 0.000 0.459 54 K N 0.689 121.048 120.400 -0.069 0.000 2.057 54 K HA -0.221 4.102 4.320 0.004 0.000 0.207 54 K C 2.222 178.731 176.600 -0.153 0.000 1.049 54 K CA 1.459 57.697 56.287 -0.082 0.000 0.931 54 K CB 0.030 32.493 32.500 -0.061 0.000 0.714 54 K HN -0.078 nan 8.250 nan 0.000 0.440 55 Q N 0.924 120.542 119.800 -0.303 0.000 2.119 55 Q HA -0.107 4.235 4.340 0.004 0.000 0.201 55 Q C 1.966 177.731 176.000 -0.392 0.000 0.972 55 Q CA 1.477 56.989 55.803 -0.484 0.000 0.847 55 Q CB -0.014 28.087 28.738 -1.063 0.000 0.903 55 Q HN 0.201 nan 8.270 nan 0.000 0.433 56 R N -0.690 119.610 120.500 -0.333 0.000 2.083 56 R HA -0.146 4.197 4.340 0.004 0.000 0.237 56 R C 2.162 178.498 176.300 0.061 0.000 1.137 56 R CA 1.333 57.397 56.100 -0.060 0.000 0.951 56 R CB -0.476 29.825 30.300 0.001 0.000 0.851 56 R HN 0.387 nan 8.270 nan 0.000 0.434 57 A N 1.192 124.017 122.820 0.008 0.000 1.908 57 A HA -0.238 4.084 4.320 0.004 0.000 0.218 57 A C 2.037 179.633 177.584 0.020 0.000 1.181 57 A CA 1.710 53.765 52.037 0.030 0.000 0.627 57 A CB -0.472 18.532 19.000 0.007 0.000 0.818 57 A HN 0.303 nan 8.150 nan 0.000 0.445 58 K N -0.363 120.024 120.400 -0.022 0.000 2.063 58 K HA -0.116 4.206 4.320 0.004 0.000 0.208 58 K C 1.826 178.425 176.600 -0.001 0.000 1.048 58 K CA 1.609 57.882 56.287 -0.023 0.000 0.928 58 K CB -0.297 32.168 32.500 -0.058 0.000 0.713 58 K HN 0.501 nan 8.250 nan 0.000 0.442 59 L N 0.475 121.712 121.223 0.024 0.000 2.131 59 L HA -0.115 4.228 4.340 0.004 0.000 0.206 59 L C 2.597 179.459 176.870 -0.013 0.000 1.087 59 L CA 0.932 55.795 54.840 0.037 0.000 0.767 59 L CB -0.375 41.783 42.059 0.165 0.000 0.917 59 L HN 0.238 nan 8.230 nan 0.000 0.441 60 Q N 0.300 120.137 119.800 0.063 0.000 2.152 60 Q HA -0.262 4.081 4.340 0.004 0.000 0.206 60 Q C 2.157 178.169 176.000 0.020 0.000 0.985 60 Q CA 1.743 57.578 55.803 0.053 0.000 0.863 60 Q CB -0.031 28.789 28.738 0.136 0.000 0.904 60 Q HN 0.469 nan 8.270 nan 0.000 0.422 61 K N -0.449 119.964 120.400 0.021 0.000 2.076 61 K HA -0.062 4.261 4.320 0.004 0.000 0.204 61 K C 1.965 178.573 176.600 0.014 0.000 1.051 61 K CA 0.965 57.261 56.287 0.014 0.000 0.949 61 K CB -0.084 32.423 32.500 0.012 0.000 0.726 61 K HN 0.090 nan 8.250 nan 0.000 0.443 62 M N 1.364 120.971 119.600 0.012 0.000 2.132 62 M HA -0.057 4.426 4.480 0.004 0.000 0.263 62 M C 1.727 178.052 176.300 0.040 0.000 1.065 62 M CA 1.444 56.756 55.300 0.021 0.000 1.122 62 M CB -0.204 32.403 32.600 0.012 0.000 1.365 62 M HN 0.064 nan 8.290 nan 0.000 0.411 63 L N 0.214 121.455 121.223 0.029 0.000 2.017 63 L HA -0.148 4.195 4.340 0.004 0.000 0.208 63 L C -0.552 176.420 176.870 0.171 0.000 1.073 63 L CA 1.399 56.298 54.840 0.099 0.000 0.745 63 L CB -2.043 40.081 42.059 0.110 0.000 0.894 63 L HN 0.244 nan 8.230 nan 0.000 0.432 64 P HA -0.156 nan 4.420 nan 0.000 0.221 64 P C 1.133 178.469 177.300 0.061 0.000 1.150 64 P CA 1.220 64.352 63.100 0.052 0.000 0.800 64 P CB -0.040 31.647 31.700 -0.021 0.000 0.787 65 K N 0.066 120.502 120.400 0.060 0.000 2.025 65 K HA -0.014 4.309 4.320 0.004 0.000 0.207 65 K C 2.349 178.999 176.600 0.083 0.000 1.049 65 K CA 0.961 57.282 56.287 0.055 0.000 0.933 65 K CB -1.024 31.501 32.500 0.043 0.000 0.714 65 K HN 0.255 nan 8.250 nan 0.000 0.438 66 L N 1.110 122.408 121.223 0.125 0.000 2.012 66 L HA -0.203 4.140 4.340 0.004 0.000 0.210 66 L C 2.364 179.352 176.870 0.196 0.000 1.073 66 L CA 1.454 56.399 54.840 0.175 0.000 0.748 66 L CB -0.510 41.695 42.059 0.244 0.000 0.891 66 L HN 0.241 nan 8.230 nan 0.000 0.431 67 E N -0.169 120.169 120.200 0.230 0.000 2.110 67 E HA -0.271 4.081 4.350 0.004 0.000 0.193 67 E C 2.087 178.730 176.600 0.073 0.000 0.988 67 E CA 1.230 57.726 56.400 0.161 0.000 0.804 67 E CB -0.058 29.743 29.700 0.168 0.000 0.745 67 E HN 0.472 nan 8.360 nan 0.000 0.458 68 E N 1.153 121.388 120.200 0.058 0.000 2.038 68 E HA -0.280 4.073 4.350 0.004 0.000 0.195 68 E C 2.070 178.685 176.600 0.026 0.000 1.000 68 E CA 1.398 57.815 56.400 0.028 0.000 0.803 68 E CB 0.048 29.762 29.700 0.022 0.000 0.750 68 E HN 0.183 nan 8.360 nan 0.000 0.448 69 E N -0.167 120.055 120.200 0.036 0.000 2.051 69 E HA -0.200 4.152 4.350 0.004 0.000 0.192 69 E C 2.170 178.776 176.600 0.010 0.000 0.991 69 E CA 0.956 57.371 56.400 0.025 0.000 0.799 69 E CB -0.099 29.621 29.700 0.033 0.000 0.748 69 E HN 0.222 nan 8.360 nan 0.000 0.449 70 L N 1.584 122.821 121.223 0.023 0.000 2.083 70 L HA -0.165 4.177 4.340 0.004 0.000 0.209 70 L C 2.235 179.089 176.870 -0.028 0.000 1.083 70 L CA 1.885 56.717 54.840 -0.014 0.000 0.752 70 L CB -0.524 41.553 42.059 0.029 0.000 0.899 70 L HN 0.041 nan 8.230 nan 0.000 0.433 71 K N -0.825 119.577 120.400 0.003 0.000 2.063 71 K HA -0.198 4.125 4.320 0.004 0.000 0.208 71 K C 1.950 178.549 176.600 -0.002 0.000 1.048 71 K CA 1.497 57.786 56.287 0.003 0.000 0.928 71 K CB -0.191 32.311 32.500 0.004 0.000 0.713 71 K HN 0.393 nan 8.250 nan 0.000 0.442 72 A N 1.464 124.283 122.820 -0.002 0.000 1.898 72 A HA -0.126 4.196 4.320 0.004 0.000 0.216 72 A C 2.109 179.692 177.584 -0.001 0.000 1.181 72 A CA 1.299 53.337 52.037 0.002 0.000 0.620 72 A CB -0.426 18.576 19.000 0.004 0.000 0.819 72 A HN 0.328 nan 8.150 nan 0.000 0.442 73 R N -0.600 119.885 120.500 -0.024 0.000 2.075 73 R HA -0.030 4.312 4.340 0.004 0.000 0.232 73 R C 2.043 178.314 176.300 -0.049 0.000 1.126 73 R CA 1.524 57.601 56.100 -0.039 0.000 0.963 73 R CB -0.534 29.716 30.300 -0.085 0.000 0.858 73 R HN 0.554 nan 8.270 nan 0.000 0.435 74 I N 1.092 121.593 120.570 -0.115 0.000 2.163 74 I HA -0.284 3.889 4.170 0.004 0.000 0.243 74 I C 2.173 178.332 176.117 0.069 0.000 1.085 74 I CA 1.543 62.762 61.300 -0.135 0.000 1.347 74 I CB -0.283 37.632 38.000 -0.142 0.000 1.044 74 I HN 0.230 nan 8.210 nan 0.000 0.408 75 E N 0.637 120.872 120.200 0.058 0.000 2.058 75 E HA -0.240 4.112 4.350 0.004 0.000 0.194 75 E C 2.295 178.944 176.600 0.081 0.000 0.997 75 E CA 1.265 57.710 56.400 0.075 0.000 0.801 75 E CB -0.174 29.552 29.700 0.043 0.000 0.746 75 E HN 0.441 nan 8.360 nan 0.000 0.450 76 L N -0.523 120.743 121.223 0.073 0.000 2.131 76 L HA -0.163 4.180 4.340 0.004 0.000 0.210 76 L C 2.257 179.186 176.870 0.098 0.000 1.092 76 L CA 1.016 55.894 54.840 0.063 0.000 0.759 76 L CB -0.279 41.812 42.059 0.053 0.000 0.903 76 L HN 0.310 nan 8.230 nan 0.000 0.435 77 W N 1.134 122.421 121.300 -0.021 0.000 2.379 77 W HA -0.161 4.502 4.660 0.006 0.000 0.307 77 W C 2.403 178.986 176.519 0.107 0.000 1.200 77 W CA 1.468 58.837 57.345 0.041 0.000 1.297 77 W CB 0.022 29.442 29.460 -0.068 0.000 1.140 77 W HN 0.054 nan 8.180 nan 0.000 0.507 78 E N -0.158 120.200 120.200 0.264 0.000 2.118 78 E HA -0.313 4.039 4.350 0.004 0.000 0.195 78 E C 2.040 178.600 176.600 -0.067 0.000 0.992 78 E CA 1.721 58.181 56.400 0.101 0.000 0.804 78 E CB -0.395 29.435 29.700 0.216 0.000 0.741 78 E HN 0.517 nan 8.360 nan 0.000 0.458 79 Q N 0.168 119.942 119.800 -0.043 0.000 2.172 79 Q HA -0.178 4.165 4.340 0.004 0.000 0.200 79 Q C 2.014 177.926 176.000 -0.146 0.000 0.964 79 Q CA 1.119 56.881 55.803 -0.068 0.000 0.855 79 Q CB 0.074 28.792 28.738 -0.033 0.000 0.918 79 Q HN 0.072 nan 8.270 nan 0.000 0.444 80 E N -0.042 120.017 120.200 -0.235 0.000 2.112 80 E HA -0.137 4.216 4.350 0.004 0.000 0.190 80 E C 1.190 177.440 176.600 -0.583 0.000 0.979 80 E CA 1.236 57.410 56.400 -0.378 0.000 0.814 80 E CB 0.152 29.595 29.700 -0.429 0.000 0.762 80 E HN 0.411 nan 8.360 nan 0.000 0.460 81 H N -0.366 118.409 119.070 -0.492 0.000 2.622 81 H HA 0.189 4.748 4.556 0.004 0.000 0.269 81 H C 0.252 175.386 175.328 -0.323 0.000 0.977 81 H CA 0.877 56.622 56.048 -0.506 0.000 1.179 81 H CB 0.252 29.384 29.762 -1.050 0.000 1.458 81 H HN 0.214 nan 8.280 nan 0.000 0.531 82 S N 0.789 116.386 115.700 -0.173 0.000 3.631 82 S HA -0.213 4.260 4.470 0.004 0.000 0.366 82 S C -0.115 174.455 174.600 -0.050 0.000 0.993 82 S CA 0.790 58.939 58.200 -0.085 0.000 1.167 82 S CB -2.107 61.057 63.200 -0.059 0.000 0.909 82 S HN 0.529 nan 8.310 nan 0.000 0.478 83 K N -0.169 120.195 120.400 -0.060 0.000 2.527 83 K HA 0.752 5.074 4.320 0.004 0.000 0.260 83 K C -0.229 176.476 176.600 0.174 0.000 0.937 83 K CA -0.277 56.031 56.287 0.035 0.000 0.826 83 K CB 2.209 34.722 32.500 0.022 0.000 1.359 83 K HN 0.448 nan 8.250 nan 0.000 0.434 84 A N 1.925 124.865 122.820 0.199 0.000 2.401 84 A HA 0.298 4.621 4.320 0.004 0.000 0.259 84 A C -0.758 177.043 177.584 0.362 0.000 1.103 84 A CA -0.122 52.062 52.037 0.244 0.000 0.789 84 A CB -0.139 18.944 19.000 0.139 0.000 1.035 84 A HN 0.641 nan 8.150 nan 0.000 0.491 85 F N 3.732 123.829 119.950 0.245 0.000 2.438 85 F HA 0.529 5.058 4.527 0.003 0.000 0.360 85 F C -0.041 175.780 175.800 0.034 0.000 1.118 85 F CA -0.330 57.722 58.000 0.087 0.000 1.164 85 F CB 0.176 39.143 39.000 -0.055 0.000 1.131 85 F HN 0.473 nan 8.300 nan 0.000 0.527 86 M N 6.859 126.159 119.600 -0.500 0.000 2.321 86 M HA 0.453 4.935 4.480 0.004 0.000 0.315 86 M C -1.340 174.678 176.300 -0.470 0.000 1.052 86 M CA -0.976 54.105 55.300 -0.366 0.000 0.936 86 M CB 2.123 34.654 32.600 -0.115 0.000 1.639 86 M HN 0.179 nan 8.290 nan 0.000 0.433 87 V N 3.978 123.665 119.914 -0.379 0.000 2.350 87 V HA 0.293 4.416 4.120 0.004 0.000 0.285 87 V C 0.211 176.236 176.094 -0.115 0.000 1.014 87 V CA -0.776 61.404 62.300 -0.201 0.000 0.831 87 V CB 1.223 32.856 31.823 -0.317 0.000 1.000 87 V HN 1.009 nan 8.190 nan 0.000 0.433 88 N N 4.283 122.947 118.700 -0.060 0.000 2.714 88 N HA -0.217 4.525 4.740 0.004 0.000 0.252 88 N C 1.158 176.634 175.510 -0.056 0.000 1.014 88 N CA 1.259 54.273 53.050 -0.060 0.000 0.735 88 N CB -0.751 37.694 38.487 -0.070 0.000 0.924 88 N HN 1.510 nan 8.380 nan 0.000 0.540 89 G N -0.735 108.035 108.800 -0.050 0.000 2.148 89 G HA2 -0.327 3.636 3.960 0.004 0.000 0.254 89 G HA3 -0.327 3.636 3.960 0.004 0.000 0.254 89 G C -0.196 174.688 174.900 -0.027 0.000 0.981 89 G CA 0.708 45.789 45.100 -0.031 0.000 0.670 89 G HN 0.597 nan 8.290 nan 0.000 0.528 90 Q N -0.471 119.300 119.800 -0.049 0.000 2.331 90 Q HA 0.389 4.732 4.340 0.004 0.000 0.272 90 Q C -0.206 175.775 176.000 -0.033 0.000 1.062 90 Q CA -0.908 54.881 55.803 -0.024 0.000 0.806 90 Q CB 1.333 30.071 28.738 -0.000 0.000 1.312 90 Q HN 0.270 nan 8.270 nan 0.000 0.431 91 K N 2.458 122.857 120.400 -0.001 0.000 2.466 91 K HA -0.070 4.252 4.320 0.004 0.000 0.278 91 K C 0.650 177.282 176.600 0.052 0.000 1.048 91 K CA 0.081 56.387 56.287 0.033 0.000 1.088 91 K CB 0.347 32.874 32.500 0.046 0.000 0.884 91 K HN 0.501 nan 8.250 nan 0.000 0.478 92 F N 3.621 123.537 119.950 -0.056 0.000 2.171 92 F HA -0.220 4.310 4.527 0.005 0.000 0.300 92 F C 1.728 177.492 175.800 -0.061 0.000 1.090 92 F CA 1.557 59.514 58.000 -0.072 0.000 1.293 92 F CB 0.129 39.094 39.000 -0.058 0.000 1.013 92 F HN 0.527 nan 8.300 nan 0.000 0.486 93 M N 0.024 119.569 119.600 -0.093 0.000 2.296 93 M HA -0.135 4.347 4.480 0.004 0.000 0.265 93 M C 1.978 178.140 176.300 -0.230 0.000 1.064 93 M CA 1.192 56.359 55.300 -0.221 0.000 1.109 93 M CB -1.365 31.189 32.600 -0.077 0.000 1.396 93 M HN 0.246 nan 8.290 nan 0.000 0.430 94 E N -0.948 119.172 120.200 -0.133 0.000 2.106 94 E HA -0.227 4.126 4.350 0.004 0.000 0.192 94 E C 1.947 178.461 176.600 -0.144 0.000 0.984 94 E CA 1.150 57.488 56.400 -0.102 0.000 0.806 94 E CB -0.361 29.317 29.700 -0.037 0.000 0.750 94 E HN 0.518 nan 8.360 nan 0.000 0.458 95 Y N 1.546 121.642 120.300 -0.340 0.000 2.097 95 Y HA -0.276 4.277 4.550 0.004 0.000 0.282 95 Y C 2.176 177.751 175.900 -0.542 0.000 1.152 95 Y CA 1.279 59.133 58.100 -0.411 0.000 1.136 95 Y CB -0.526 37.632 38.460 -0.504 0.000 0.975 95 Y HN -0.207 nan 8.280 nan 0.000 0.498 96 V N 0.808 120.170 119.914 -0.920 0.000 2.282 96 V HA -0.392 3.730 4.120 0.004 0.000 0.249 96 V C 2.721 178.565 176.094 -0.416 0.000 1.057 96 V CA 2.142 63.843 62.300 -0.998 0.000 1.032 96 V CB -1.655 29.553 31.823 -1.025 0.000 0.645 96 V HN 0.622 nan 8.190 nan 0.000 0.447 97 A N -0.670 122.000 122.820 -0.250 0.000 1.930 97 A HA -0.214 4.109 4.320 0.004 0.000 0.217 97 A C 2.345 179.900 177.584 -0.048 0.000 1.175 97 A CA 1.948 53.942 52.037 -0.072 0.000 0.627 97 A CB -0.543 18.408 19.000 -0.081 0.000 0.815 97 A HN 0.491 nan 8.150 nan 0.000 0.443 98 E N -0.525 119.590 120.200 -0.141 0.000 2.077 98 E HA -0.199 4.154 4.350 0.004 0.000 0.193 98 E C 2.356 178.899 176.600 -0.096 0.000 0.989 98 E CA 1.608 57.950 56.400 -0.096 0.000 0.800 98 E CB -0.410 29.228 29.700 -0.103 0.000 0.746 98 E HN 0.710 nan 8.360 nan 0.000 0.452 99 Q N -0.704 118.922 119.800 -0.289 0.000 2.061 99 Q HA -0.141 4.202 4.340 0.004 0.000 0.204 99 Q C 2.078 178.078 176.000 -0.000 0.000 0.984 99 Q CA 1.948 57.609 55.803 -0.237 0.000 0.846 99 Q CB -0.936 27.420 28.738 -0.637 0.000 0.902 99 Q HN 0.625 nan 8.270 nan 0.000 0.421 100 W N 1.297 122.511 121.300 -0.143 0.000 2.335 100 W HA -0.226 4.436 4.660 0.005 0.000 0.311 100 W C 2.452 179.087 176.519 0.193 0.000 1.213 100 W CA 1.348 58.754 57.345 0.101 0.000 1.274 100 W CB -0.247 29.205 29.460 -0.013 0.000 1.148 100 W HN 0.262 nan 8.180 nan 0.000 0.498 101 E N 0.195 120.579 120.200 0.306 0.000 2.110 101 E HA -0.233 4.120 4.350 0.004 0.000 0.193 101 E C 1.909 178.618 176.600 0.182 0.000 0.988 101 E CA 1.843 58.363 56.400 0.200 0.000 0.804 101 E CB -0.600 29.166 29.700 0.109 0.000 0.745 101 E HN 0.242 nan 8.360 nan 0.000 0.458 102 M N -0.715 118.993 119.600 0.179 0.000 2.117 102 M HA -0.161 4.321 4.480 0.004 0.000 0.262 102 M C 2.243 178.678 176.300 0.225 0.000 1.065 102 M CA 1.899 57.300 55.300 0.170 0.000 1.114 102 M CB -0.452 32.242 32.600 0.156 0.000 1.361 102 M HN 0.261 nan 8.290 nan 0.000 0.408 103 H N 0.278 119.480 119.070 0.221 0.000 2.353 103 H HA -0.103 4.456 4.556 0.005 0.000 0.300 103 H C 2.078 177.518 175.328 0.187 0.000 1.090 103 H CA 1.944 58.119 56.048 0.212 0.000 1.327 103 H CB -0.079 29.892 29.762 0.347 0.000 1.383 103 H HN 0.197 nan 8.280 nan 0.000 0.508 104 R N -0.132 120.454 120.500 0.143 0.000 2.091 104 R HA -0.116 4.227 4.340 0.004 0.000 0.238 104 R C 2.271 178.579 176.300 0.013 0.000 1.136 104 R CA 1.765 57.894 56.100 0.048 0.000 0.959 104 R CB -0.257 30.123 30.300 0.134 0.000 0.856 104 R HN 0.393 nan 8.270 nan 0.000 0.437 105 L N 0.196 121.450 121.223 0.051 0.000 2.056 105 L HA -0.128 4.214 4.340 0.004 0.000 0.207 105 L C 2.546 179.425 176.870 0.015 0.000 1.078 105 L CA 1.298 56.159 54.840 0.035 0.000 0.749 105 L CB -0.397 41.692 42.059 0.050 0.000 0.901 105 L HN 0.212 nan 8.230 nan 0.000 0.433 106 E N 0.749 120.960 120.200 0.019 0.000 2.072 106 E HA -0.208 4.145 4.350 0.004 0.000 0.191 106 E C 2.073 178.650 176.600 -0.038 0.000 0.985 106 E CA 1.435 57.838 56.400 0.005 0.000 0.801 106 E CB 0.006 29.730 29.700 0.039 0.000 0.750 106 E HN 0.181 nan 8.360 nan 0.000 0.452 107 K N 0.053 120.389 120.400 -0.106 0.000 2.034 107 K HA -0.197 4.126 4.320 0.004 0.000 0.214 107 K C 2.071 178.637 176.600 -0.058 0.000 1.051 107 K CA 1.732 57.945 56.287 -0.124 0.000 0.931 107 K CB -0.140 32.240 32.500 -0.200 0.000 0.715 107 K HN 0.147 nan 8.250 nan 0.000 0.446 108 E N 0.079 120.256 120.200 -0.039 0.000 2.152 108 E HA -0.155 4.197 4.350 0.004 0.000 0.192 108 E C 1.966 178.559 176.600 -0.010 0.000 0.983 108 E CA 0.687 57.077 56.400 -0.017 0.000 0.818 108 E CB -0.082 29.615 29.700 -0.005 0.000 0.758 108 E HN 0.258 nan 8.360 nan 0.000 0.467 109 R N 0.691 121.186 120.500 -0.008 0.000 2.075 109 R HA -0.067 4.275 4.340 0.004 0.000 0.232 109 R C 2.190 178.486 176.300 -0.007 0.000 1.126 109 R CA 1.247 57.345 56.100 -0.003 0.000 0.963 109 R CB -0.129 30.172 30.300 0.001 0.000 0.858 109 R HN 0.108 nan 8.270 nan 0.000 0.435 110 A N 1.567 124.379 122.820 -0.013 0.000 1.883 110 A HA -0.215 4.108 4.320 0.004 0.000 0.217 110 A C 2.047 179.623 177.584 -0.014 0.000 1.186 110 A CA 1.843 53.870 52.037 -0.016 0.000 0.624 110 A CB -0.403 18.583 19.000 -0.023 0.000 0.822 110 A HN 0.365 nan 8.150 nan 0.000 0.444 111 K N -0.869 119.522 120.400 -0.014 0.000 2.032 111 K HA -0.224 4.099 4.320 0.004 0.000 0.209 111 K C 2.425 179.022 176.600 -0.006 0.000 1.048 111 K CA 1.702 57.983 56.287 -0.010 0.000 0.927 111 K CB -0.201 32.294 32.500 -0.010 0.000 0.712 111 K HN 0.692 nan 8.250 nan 0.000 0.441 112 Q N 1.179 120.976 119.800 -0.004 0.000 2.124 112 Q HA -0.194 4.148 4.340 0.004 0.000 0.202 112 Q C 1.711 177.710 176.000 -0.001 0.000 0.977 112 Q CA 1.504 57.306 55.803 -0.001 0.000 0.850 112 Q CB 0.177 28.915 28.738 0.000 0.000 0.901 112 Q HN 0.332 nan 8.270 nan 0.000 0.429 113 E N -0.113 120.086 120.200 -0.003 0.000 2.072 113 E HA -0.152 4.201 4.350 0.004 0.000 0.191 113 E C 2.162 178.761 176.600 -0.003 0.000 0.985 113 E CA 0.650 57.049 56.400 -0.002 0.000 0.801 113 E CB 0.016 29.714 29.700 -0.004 0.000 0.750 113 E HN 0.315 nan 8.360 nan 0.000 0.452 114 R N 0.687 121.184 120.500 -0.005 0.000 2.105 114 R HA -0.157 4.186 4.340 0.004 0.000 0.239 114 R C 2.475 178.774 176.300 -0.002 0.000 1.135 114 R CA 1.062 57.159 56.100 -0.005 0.000 0.967 114 R CB -0.184 30.112 30.300 -0.007 0.000 0.861 114 R HN 0.170 nan 8.270 nan 0.000 0.442 115 Q N 1.190 120.989 119.800 -0.001 0.000 2.046 115 Q HA -0.112 4.230 4.340 0.004 0.000 0.200 115 Q C 2.124 178.125 176.000 0.002 0.000 0.975 115 Q CA 1.319 57.122 55.803 0.001 0.000 0.836 115 Q CB -0.241 28.498 28.738 0.001 0.000 0.896 115 Q HN 0.361 nan 8.270 nan 0.000 0.428 116 L N 1.050 122.275 121.223 0.002 0.000 2.012 116 L HA -0.250 4.093 4.340 0.004 0.000 0.210 116 L C 2.815 179.688 176.870 0.005 0.000 1.073 116 L CA 2.538 57.381 54.840 0.004 0.000 0.748 116 L CB -0.542 41.520 42.059 0.004 0.000 0.891 116 L HN 0.220 nan 8.230 nan 0.000 0.431 117 K N 0.005 120.407 120.400 0.004 0.000 2.032 117 K HA -0.250 4.073 4.320 0.004 0.000 0.209 117 K C 1.823 178.427 176.600 0.006 0.000 1.048 117 K CA 2.121 58.410 56.287 0.005 0.000 0.927 117 K CB -2.417 30.084 32.500 0.002 0.000 0.712 117 K HN 0.703 nan 8.250 nan 0.000 0.441 118 N N 1.490 120.193 118.700 0.004 0.000 2.061 118 N HA -0.269 4.473 4.740 0.004 0.000 0.193 118 N C 2.154 177.668 175.510 0.007 0.000 1.030 118 N CA 2.494 55.547 53.050 0.005 0.000 0.856 118 N CB -0.490 37.999 38.487 0.003 0.000 1.023 118 N HN 0.639 nan 8.380 nan 0.000 0.424 119 K N 0.470 120.874 120.400 0.007 0.000 2.026 119 K HA -0.043 4.279 4.320 0.004 0.000 0.208 119 K C 2.513 179.121 176.600 0.012 0.000 1.048 119 K CA 2.528 58.819 56.287 0.008 0.000 0.929 119 K CB -0.681 31.823 32.500 0.007 0.000 0.713 119 K HN 0.515 nan 8.250 nan 0.000 0.439 120 K N 1.124 121.533 120.400 0.014 0.000 2.002 120 K HA -0.185 4.138 4.320 0.004 0.000 0.209 120 K C 2.232 178.849 176.600 0.028 0.000 1.048 120 K CA 1.939 58.239 56.287 0.021 0.000 0.930 120 K CB -1.126 31.385 32.500 0.019 0.000 0.714 120 K HN 0.612 nan 8.250 nan 0.000 0.438 121 Q N -0.035 119.778 119.800 0.022 0.000 2.135 121 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 121 Q C 2.262 178.277 176.000 0.026 0.000 0.981 121 Q CA 2.223 58.041 55.803 0.025 0.000 0.856 121 Q CB -0.397 28.351 28.738 0.017 0.000 0.902 121 Q HN 0.640 nan 8.270 nan 0.000 0.425 122 T N 0.732 115.297 114.554 0.017 0.000 2.708 122 T HA -0.203 4.150 4.350 0.004 0.000 0.266 122 T C 1.517 176.223 174.700 0.011 0.000 1.037 122 T CA 1.459 63.565 62.100 0.011 0.000 1.146 122 T CB -0.275 68.596 68.868 0.005 0.000 0.865 122 T HN 0.435 nan 8.240 nan 0.000 0.435 123 E N 0.402 120.611 120.200 0.016 0.000 2.058 123 E HA -0.180 4.172 4.350 0.004 0.000 0.194 123 E C 2.203 178.819 176.600 0.028 0.000 0.997 123 E CA 1.566 57.975 56.400 0.015 0.000 0.801 123 E CB -0.103 29.611 29.700 0.025 0.000 0.746 123 E HN 0.420 nan 8.360 nan 0.000 0.450 124 T N 0.155 114.752 114.554 0.073 0.000 2.674 124 T HA -0.172 4.181 4.350 0.004 0.000 0.265 124 T C 2.106 176.884 174.700 0.130 0.000 1.039 124 T CA 2.080 64.278 62.100 0.162 0.000 1.150 124 T CB -0.532 68.431 68.868 0.158 0.000 0.864 124 T HN 0.485 nan 8.240 nan 0.000 0.427 125 E N 0.763 121.006 120.200 0.072 0.000 2.347 125 E HA 0.165 4.517 4.350 0.004 0.000 0.196 125 E C 2.067 178.665 176.600 -0.003 0.000 1.008 125 E CA 1.278 57.706 56.400 0.047 0.000 0.852 125 E CB -1.263 28.458 29.700 0.035 0.000 0.783 125 E HN 0.705 nan 8.360 nan 0.000 0.505 126 M N -0.475 119.109 119.600 -0.026 0.000 2.557 126 M HA 0.501 4.983 4.480 0.004 0.000 0.259 126 M C 2.377 178.598 176.300 -0.133 0.000 1.086 126 M CA 1.332 56.596 55.300 -0.059 0.000 1.096 126 M CB -0.562 32.010 32.600 -0.047 0.000 1.424 126 M HN 0.390 nan 8.290 nan 0.000 0.488 127 L N -2.674 118.414 121.223 -0.225 0.000 2.547 127 L HA 0.302 4.644 4.340 0.004 0.000 0.218 127 L C 0.525 176.983 176.870 -0.688 0.000 1.048 127 L CA 0.166 54.674 54.840 -0.554 0.000 0.859 127 L CB 0.480 42.023 42.059 -0.861 0.000 1.128 127 L HN 0.574 nan 8.230 nan 0.000 0.483 128 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 128 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 128 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 128 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 128 Y HN 0.000 nan 8.280 nan 0.000 0.758