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 1xvh_1_B DATA FIRST_RESID 3 DATA SEQUENCE TXGNLQTAIN DKSGTLASQN FLDADEQKRN AYNQAVSAAE TILXXXXXXX DATA SEQUENCE XAKTAVEQAL NNVNNAKHAL NGTQNLNNAK QAAITAINGA SDLNQKQKDA DATA SEQUENCE LKAQANGAQR VSNAQDVQHN ATELNT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 N N 0.289 118.991 118.700 0.003 0.000 2.104 6 N HA -0.096 4.647 4.740 0.005 0.000 0.190 6 N C 2.182 177.696 175.510 0.007 0.000 1.024 6 N CA 1.449 54.502 53.050 0.006 0.000 0.853 6 N CB 0.079 38.570 38.487 0.005 0.000 1.008 6 N HN 0.249 nan 8.380 nan 0.000 0.424 7 L N 1.993 123.218 121.223 0.003 0.000 2.046 7 L HA -0.167 4.176 4.340 0.005 0.000 0.208 7 L C 2.444 179.314 176.870 0.000 0.000 1.077 7 L CA 1.650 56.490 54.840 0.001 0.000 0.747 7 L CB -0.773 41.284 42.059 -0.003 0.000 0.896 7 L HN 0.076 nan 8.230 nan 0.000 0.432 8 Q N -1.183 118.616 119.800 -0.001 0.000 2.135 8 Q HA -0.203 4.140 4.340 0.005 0.000 0.204 8 Q C 2.002 178.004 176.000 0.003 0.000 0.981 8 Q CA 2.550 58.352 55.803 -0.001 0.000 0.856 8 Q CB -0.280 28.457 28.738 -0.002 0.000 0.902 8 Q HN 0.553 nan 8.270 nan 0.000 0.425 9 T N -0.041 114.518 114.554 0.007 0.000 2.720 9 T HA -0.207 4.146 4.350 0.005 0.000 0.268 9 T C 1.666 176.378 174.700 0.021 0.000 1.037 9 T CA 1.370 63.477 62.100 0.012 0.000 1.144 9 T CB -0.481 68.395 68.868 0.013 0.000 0.864 9 T HN 0.485 nan 8.240 nan 0.000 0.444 10 A N 0.746 123.581 122.820 0.024 0.000 1.929 10 A HA 0.087 4.410 4.320 0.005 0.000 0.216 10 A C 2.270 179.873 177.584 0.032 0.000 1.176 10 A CA 0.895 52.957 52.037 0.042 0.000 0.628 10 A CB -0.633 18.394 19.000 0.045 0.000 0.816 10 A HN 0.511 nan 8.150 nan 0.000 0.444 11 I N 0.266 120.839 120.570 0.004 0.000 2.226 11 I HA -0.242 3.931 4.170 0.005 0.000 0.245 11 I C 1.697 177.810 176.117 -0.006 0.000 1.100 11 I CA 1.121 62.411 61.300 -0.016 0.000 1.374 11 I CB -0.372 37.613 38.000 -0.025 0.000 1.057 11 I HN 0.245 nan 8.210 nan 0.000 0.413 12 N N 0.333 119.035 118.700 0.002 0.000 2.512 12 N HA -0.160 4.583 4.740 0.005 0.000 0.183 12 N C 1.142 176.658 175.510 0.010 0.000 1.073 12 N CA 0.981 54.032 53.050 0.002 0.000 0.911 12 N CB -0.314 38.174 38.487 0.002 0.000 0.964 12 N HN 0.307 nan 8.380 nan 0.000 0.447 13 D N 0.271 120.686 120.400 0.026 0.000 2.328 13 D HA -0.006 4.637 4.640 0.005 0.000 0.221 13 D C 1.655 177.983 176.300 0.048 0.000 1.072 13 D CA 0.156 54.175 54.000 0.033 0.000 0.850 13 D CB 0.229 41.057 40.800 0.046 0.000 0.922 13 D HN 0.241 nan 8.370 nan 0.000 0.516 14 K N -0.040 120.391 120.400 0.051 0.000 2.026 14 K HA -0.163 4.160 4.320 0.005 0.000 0.208 14 K C 1.900 178.501 176.600 0.002 0.000 1.048 14 K CA 1.804 58.137 56.287 0.077 0.000 0.929 14 K CB -0.187 32.314 32.500 0.002 0.000 0.713 14 K HN 0.099 nan 8.250 nan 0.000 0.439 15 S N -0.075 115.612 115.700 -0.022 0.000 2.368 15 S HA -0.065 4.408 4.470 0.005 0.000 0.225 15 S C 2.284 176.853 174.600 -0.052 0.000 1.030 15 S CA 1.012 59.186 58.200 -0.044 0.000 0.999 15 S CB -1.029 62.154 63.200 -0.028 0.000 0.844 15 S HN 0.518 nan 8.310 nan 0.000 0.459 16 G N 1.101 109.880 108.800 -0.035 0.000 2.422 16 G HA2 -0.099 3.864 3.960 0.005 0.000 0.218 16 G HA3 -0.099 3.864 3.960 0.005 0.000 0.218 16 G C 1.468 176.332 174.900 -0.060 0.000 1.146 16 G CA 1.335 46.414 45.100 -0.035 0.000 0.769 16 G HN 0.559 nan 8.290 nan 0.000 0.547 17 T N 1.387 115.890 114.554 -0.086 0.000 2.746 17 T HA -0.009 4.344 4.350 0.005 0.000 0.267 17 T C 2.337 176.875 174.700 -0.270 0.000 1.039 17 T CA 0.690 62.687 62.100 -0.171 0.000 1.142 17 T CB -0.181 68.537 68.868 -0.250 0.000 0.866 17 T HN 0.139 nan 8.240 nan 0.000 0.444 18 L N 0.566 121.570 121.223 -0.365 0.000 2.275 18 L HA 0.066 4.409 4.340 0.005 0.000 0.215 18 L C 2.609 179.383 176.870 -0.160 0.000 1.119 18 L CA 0.677 55.152 54.840 -0.608 0.000 0.790 18 L CB -0.464 41.323 42.059 -0.454 0.000 0.919 18 L HN 0.235 nan 8.230 nan 0.000 0.443 19 A N -0.594 122.184 122.820 -0.071 0.000 2.275 19 A HA 0.077 4.400 4.320 0.005 0.000 0.212 19 A C 1.175 178.780 177.584 0.034 0.000 1.201 19 A CA 0.188 52.228 52.037 0.004 0.000 0.843 19 A CB -0.159 18.835 19.000 -0.010 0.000 0.873 19 A HN 0.380 nan 8.150 nan 0.000 0.492 20 S N -0.998 114.728 115.700 0.043 0.000 2.585 20 S HA 0.251 4.724 4.470 0.005 0.000 0.277 20 S C 0.849 175.497 174.600 0.080 0.000 1.241 20 S CA -0.302 57.923 58.200 0.042 0.000 1.041 20 S CB 1.363 64.572 63.200 0.014 0.000 0.987 20 S HN 0.318 nan 8.310 nan 0.000 0.512 21 Q N 1.774 121.599 119.800 0.041 0.000 2.181 21 Q HA -0.225 4.118 4.340 0.005 0.000 0.205 21 Q C 1.502 177.511 176.000 0.015 0.000 0.980 21 Q CA 2.050 57.870 55.803 0.028 0.000 0.862 21 Q CB -0.612 28.131 28.738 0.008 0.000 0.905 21 Q HN 0.892 nan 8.270 nan 0.000 0.429 22 N N -0.311 118.397 118.700 0.013 0.000 2.223 22 N HA -0.145 4.598 4.740 0.005 0.000 0.185 22 N C 1.446 176.952 175.510 -0.007 0.000 1.016 22 N CA 1.134 54.176 53.050 -0.013 0.000 0.863 22 N CB -0.376 38.095 38.487 -0.026 0.000 0.983 22 N HN 0.277 nan 8.380 nan 0.000 0.429 23 F N 0.632 120.524 119.950 -0.097 0.000 2.094 23 F HA 0.124 4.654 4.527 0.004 0.000 0.291 23 F C 1.870 177.640 175.800 -0.049 0.000 1.109 23 F CA 0.989 58.931 58.000 -0.097 0.000 1.221 23 F CB -0.422 38.506 39.000 -0.121 0.000 1.014 23 F HN -0.011 nan 8.300 nan 0.000 0.473 24 L N 0.057 121.303 121.223 0.038 0.000 2.079 24 L HA -0.225 4.118 4.340 0.005 0.000 0.210 24 L C 1.304 178.085 176.870 -0.149 0.000 1.081 24 L CA 1.502 56.319 54.840 -0.037 0.000 0.752 24 L CB -0.650 41.463 42.059 0.089 0.000 0.896 24 L HN 0.149 nan 8.230 nan 0.000 0.433 25 D N -0.175 120.154 120.400 -0.118 0.000 2.349 25 D HA 0.183 4.826 4.640 0.005 0.000 0.214 25 D C 0.842 177.059 176.300 -0.138 0.000 1.063 25 D CA 0.166 54.101 54.000 -0.108 0.000 0.847 25 D CB 0.205 40.968 40.800 -0.061 0.000 0.933 25 D HN 0.173 nan 8.370 nan 0.000 0.513 26 A N 0.889 123.584 122.820 -0.209 0.000 2.466 26 A HA 0.047 4.370 4.320 0.005 0.000 0.238 26 A C 0.262 177.739 177.584 -0.180 0.000 1.074 26 A CA -0.187 51.732 52.037 -0.197 0.000 0.774 26 A CB 0.298 19.149 19.000 -0.249 0.000 1.015 26 A HN -0.058 nan 8.150 nan 0.000 0.498 27 D N 0.592 120.921 120.400 -0.119 0.000 2.478 27 D HA -0.018 4.625 4.640 0.005 0.000 0.234 27 D C 1.220 177.455 176.300 -0.108 0.000 1.154 27 D CA 0.486 54.431 54.000 -0.091 0.000 0.874 27 D CB 0.496 41.261 40.800 -0.057 0.000 1.198 27 D HN 0.769 nan 8.370 nan 0.000 0.455 28 E N 1.036 121.184 120.200 -0.086 0.000 2.118 28 E HA -0.269 4.084 4.350 0.005 0.000 0.195 28 E C 1.678 178.249 176.600 -0.049 0.000 0.992 28 E CA 0.975 57.327 56.400 -0.080 0.000 0.804 28 E CB 0.146 29.817 29.700 -0.049 0.000 0.741 28 E HN 0.510 nan 8.360 nan 0.000 0.458 29 Q N 1.067 120.849 119.800 -0.030 0.000 2.170 29 Q HA -0.219 4.123 4.340 0.005 0.000 0.203 29 Q C 1.633 177.638 176.000 0.009 0.000 0.976 29 Q CA 1.580 57.380 55.803 -0.005 0.000 0.858 29 Q CB -0.126 28.611 28.738 -0.002 0.000 0.907 29 Q HN 0.235 nan 8.270 nan 0.000 0.433 30 K N 0.191 120.585 120.400 -0.011 0.000 2.103 30 K HA -0.001 4.322 4.320 0.005 0.000 0.204 30 K C 2.444 179.069 176.600 0.041 0.000 1.052 30 K CA 0.938 57.232 56.287 0.012 0.000 0.945 30 K CB 0.011 32.500 32.500 -0.019 0.000 0.722 30 K HN 0.198 nan 8.250 nan 0.000 0.443 31 R N 0.922 121.384 120.500 -0.064 0.000 2.083 31 R HA -0.094 4.249 4.340 0.005 0.000 0.237 31 R C 1.973 178.399 176.300 0.212 0.000 1.137 31 R CA 1.455 57.525 56.100 -0.050 0.000 0.951 31 R CB -0.441 29.620 30.300 -0.398 0.000 0.851 31 R HN 0.215 nan 8.270 nan 0.000 0.434 32 N N 0.973 119.737 118.700 0.106 0.000 2.069 32 N HA -0.152 4.591 4.740 0.005 0.000 0.191 32 N C 1.759 177.336 175.510 0.113 0.000 1.031 32 N CA 1.596 54.710 53.050 0.107 0.000 0.852 32 N CB -0.515 38.005 38.487 0.055 0.000 1.018 32 N HN 0.230 nan 8.380 nan 0.000 0.423 33 A N 0.438 123.324 122.820 0.110 0.000 1.908 33 A HA -0.223 4.100 4.320 0.005 0.000 0.218 33 A C 2.212 179.881 177.584 0.142 0.000 1.181 33 A CA 1.425 53.525 52.037 0.105 0.000 0.627 33 A CB -1.069 17.990 19.000 0.098 0.000 0.818 33 A HN 0.422 nan 8.150 nan 0.000 0.445 34 Y N 1.067 121.436 120.300 0.114 0.000 2.145 34 Y HA -0.214 4.340 4.550 0.006 0.000 0.286 34 Y C 2.124 178.084 175.900 0.100 0.000 1.145 34 Y CA 2.060 60.237 58.100 0.128 0.000 1.148 34 Y CB -0.763 37.833 38.460 0.225 0.000 0.981 34 Y HN 0.469 nan 8.280 nan 0.000 0.507 35 N N -0.425 118.321 118.700 0.076 0.000 2.104 35 N HA -0.228 4.515 4.740 0.005 0.000 0.190 35 N C 1.765 177.215 175.510 -0.100 0.000 1.024 35 N CA 1.514 54.531 53.050 -0.055 0.000 0.853 35 N CB -0.197 38.347 38.487 0.096 0.000 1.008 35 N HN 0.516 nan 8.380 nan 0.000 0.424 36 Q N 0.315 120.094 119.800 -0.034 0.000 2.119 36 Q HA -0.048 4.295 4.340 0.005 0.000 0.201 36 Q C 2.220 178.179 176.000 -0.068 0.000 0.972 36 Q CA 1.298 57.078 55.803 -0.037 0.000 0.847 36 Q CB -0.062 28.674 28.738 -0.003 0.000 0.903 36 Q HN 0.413 nan 8.270 nan 0.000 0.433 37 A N 0.307 123.074 122.820 -0.088 0.000 1.902 37 A HA -0.143 4.180 4.320 0.005 0.000 0.217 37 A C 2.320 179.811 177.584 -0.156 0.000 1.181 37 A CA 1.338 53.317 52.037 -0.097 0.000 0.623 37 A CB -0.695 18.268 19.000 -0.062 0.000 0.818 37 A HN 0.214 nan 8.150 nan 0.000 0.443 38 V N 0.093 119.833 119.914 -0.291 0.000 2.343 38 V HA -0.226 3.897 4.120 0.005 0.000 0.247 38 V C 2.779 178.780 176.094 -0.154 0.000 1.051 38 V CA 2.337 64.471 62.300 -0.277 0.000 1.036 38 V CB -0.840 30.718 31.823 -0.441 0.000 0.654 38 V HN 0.569 nan 8.190 nan 0.000 0.451 39 S N 0.420 116.045 115.700 -0.126 0.000 2.368 39 S HA -0.151 4.322 4.470 0.005 0.000 0.225 39 S C 2.239 176.805 174.600 -0.057 0.000 1.030 39 S CA 1.349 59.504 58.200 -0.076 0.000 0.999 39 S CB -0.519 62.648 63.200 -0.056 0.000 0.844 39 S HN 0.651 nan 8.310 nan 0.000 0.459 40 A N 1.660 124.447 122.820 -0.056 0.000 1.933 40 A HA 0.089 4.412 4.320 0.005 0.000 0.218 40 A C 2.354 179.916 177.584 -0.038 0.000 1.175 40 A CA 1.716 53.730 52.037 -0.039 0.000 0.628 40 A CB -1.048 17.933 19.000 -0.033 0.000 0.814 40 A HN 0.522 nan 8.150 nan 0.000 0.444 41 A N -0.334 122.457 122.820 -0.049 0.000 1.930 41 A HA -0.136 4.187 4.320 0.005 0.000 0.217 41 A C 1.911 179.473 177.584 -0.037 0.000 1.175 41 A CA 1.575 53.588 52.037 -0.041 0.000 0.627 41 A CB -0.478 18.492 19.000 -0.050 0.000 0.815 41 A HN 0.626 nan 8.150 nan 0.000 0.443 42 E N -0.797 119.376 120.200 -0.045 0.000 2.110 42 E HA -0.123 4.230 4.350 0.005 0.000 0.193 42 E C 2.039 178.622 176.600 -0.027 0.000 0.988 42 E CA 1.521 57.899 56.400 -0.037 0.000 0.804 42 E CB -0.273 29.401 29.700 -0.043 0.000 0.745 42 E HN 0.586 nan 8.360 nan 0.000 0.458 43 T N 1.281 115.819 114.554 -0.027 0.000 2.684 43 T HA -0.164 4.189 4.350 0.005 0.000 0.267 43 T C 1.942 176.632 174.700 -0.017 0.000 1.036 43 T CA 1.051 63.139 62.100 -0.020 0.000 1.148 43 T CB -0.194 68.663 68.868 -0.019 0.000 0.863 43 T HN 0.109 nan 8.240 nan 0.000 0.436 44 I N 0.287 120.847 120.570 -0.017 0.000 2.142 44 I HA -0.071 4.102 4.170 0.005 0.000 0.240 44 I C 1.291 177.400 176.117 -0.013 0.000 1.078 44 I CA 0.474 61.766 61.300 -0.014 0.000 1.343 44 I CB -0.304 37.688 38.000 -0.013 0.000 1.046 44 I HN 0.168 nan 8.210 nan 0.000 0.405 55 K N 0.261 120.660 120.400 -0.002 0.000 2.074 55 K HA -0.152 4.171 4.320 0.005 0.000 0.209 55 K C 2.066 178.665 176.600 -0.002 0.000 1.048 55 K CA 3.363 59.648 56.287 -0.002 0.000 0.926 55 K CB -1.689 30.811 32.500 -0.002 0.000 0.713 55 K HN 1.941 nan 8.250 nan 0.000 0.444 56 T N -1.589 112.964 114.554 -0.002 0.000 2.720 56 T HA -0.008 4.345 4.350 0.005 0.000 0.268 56 T C 2.293 176.992 174.700 -0.002 0.000 1.037 56 T CA 1.827 63.926 62.100 -0.001 0.000 1.144 56 T CB -0.555 68.312 68.868 -0.001 0.000 0.864 56 T HN 0.596 nan 8.240 nan 0.000 0.444 57 A N 1.012 123.831 122.820 -0.002 0.000 1.898 57 A HA 0.147 4.470 4.320 0.005 0.000 0.216 57 A C 2.650 180.232 177.584 -0.004 0.000 1.181 57 A CA 1.369 53.404 52.037 -0.003 0.000 0.620 57 A CB -0.940 18.058 19.000 -0.004 0.000 0.819 57 A HN 0.419 nan 8.150 nan 0.000 0.442 58 V N -0.000 119.912 119.914 -0.004 0.000 2.307 58 V HA -0.254 3.869 4.120 0.005 0.000 0.245 58 V C 2.402 178.495 176.094 -0.002 0.000 1.045 58 V CA 2.213 64.510 62.300 -0.004 0.000 1.024 58 V CB -0.842 30.979 31.823 -0.004 0.000 0.651 58 V HN 0.615 nan 8.190 nan 0.000 0.449 59 E N -0.098 120.102 120.200 -0.001 0.000 2.085 59 E HA -0.284 4.069 4.350 0.005 0.000 0.194 59 E C 2.574 179.174 176.600 0.001 0.000 0.994 59 E CA 1.731 58.130 56.400 -0.000 0.000 0.801 59 E CB -0.196 29.503 29.700 -0.001 0.000 0.743 59 E HN 0.751 nan 8.360 nan 0.000 0.453 60 Q N 0.527 120.327 119.800 0.000 0.000 2.079 60 Q HA -0.057 4.286 4.340 0.005 0.000 0.200 60 Q C 2.160 178.161 176.000 0.002 0.000 0.974 60 Q CA 1.655 57.459 55.803 0.001 0.000 0.840 60 Q CB -0.845 27.893 28.738 0.001 0.000 0.898 60 Q HN 0.381 nan 8.270 nan 0.000 0.430 61 A N 0.282 123.101 122.820 -0.002 0.000 1.908 61 A HA 0.034 4.357 4.320 0.005 0.000 0.218 61 A C 2.368 179.951 177.584 -0.002 0.000 1.181 61 A CA 1.803 53.837 52.037 -0.006 0.000 0.627 61 A CB -0.499 18.494 19.000 -0.011 0.000 0.818 61 A HN 0.758 nan 8.150 nan 0.000 0.445 62 L N 0.342 121.566 121.223 0.002 0.000 2.017 62 L HA -0.156 4.187 4.340 0.005 0.000 0.208 62 L C 1.868 178.748 176.870 0.017 0.000 1.073 62 L CA 2.505 57.350 54.840 0.008 0.000 0.745 62 L CB -0.999 41.064 42.059 0.007 0.000 0.894 62 L HN 0.356 nan 8.230 nan 0.000 0.432 63 N N 0.167 118.874 118.700 0.012 0.000 2.061 63 N HA -0.203 4.540 4.740 0.005 0.000 0.193 63 N C 1.622 177.148 175.510 0.026 0.000 1.030 63 N CA 1.589 54.648 53.050 0.015 0.000 0.856 63 N CB -0.393 38.099 38.487 0.009 0.000 1.023 63 N HN 0.414 nan 8.380 nan 0.000 0.424 64 N N -0.218 118.496 118.700 0.023 0.000 2.188 64 N HA -0.072 4.671 4.740 0.005 0.000 0.184 64 N C 1.714 177.253 175.510 0.048 0.000 1.018 64 N CA 0.578 53.646 53.050 0.030 0.000 0.858 64 N CB -0.454 38.041 38.487 0.014 0.000 0.989 64 N HN 0.073 nan 8.380 nan 0.000 0.426 65 V N 1.862 121.800 119.914 0.039 0.000 2.270 65 V HA -0.180 3.943 4.120 0.005 0.000 0.245 65 V C 1.901 178.081 176.094 0.142 0.000 1.043 65 V CA 1.391 63.732 62.300 0.069 0.000 1.014 65 V CB -0.529 31.314 31.823 0.033 0.000 0.645 65 V HN 0.278 nan 8.190 nan 0.000 0.447 66 N N 0.871 119.630 118.700 0.099 0.000 2.120 66 N HA -0.144 4.599 4.740 0.005 0.000 0.188 66 N C 1.671 177.253 175.510 0.120 0.000 1.024 66 N CA 1.488 54.599 53.050 0.102 0.000 0.852 66 N CB -0.615 37.903 38.487 0.052 0.000 1.003 66 N HN 0.465 nan 8.380 nan 0.000 0.424 67 N N 1.041 119.798 118.700 0.095 0.000 2.120 67 N HA -0.048 4.695 4.740 0.005 0.000 0.188 67 N C 1.633 177.233 175.510 0.150 0.000 1.024 67 N CA 1.165 54.278 53.050 0.104 0.000 0.852 67 N CB -0.474 38.052 38.487 0.066 0.000 1.003 67 N HN 0.240 nan 8.380 nan 0.000 0.424 68 A N 1.117 124.036 122.820 0.165 0.000 1.933 68 A HA -0.140 4.183 4.320 0.005 0.000 0.218 68 A C 2.188 179.915 177.584 0.239 0.000 1.175 68 A CA 1.377 53.541 52.037 0.211 0.000 0.628 68 A CB -0.401 18.752 19.000 0.254 0.000 0.814 68 A HN 0.261 nan 8.150 nan 0.000 0.444 69 K N -1.365 119.191 120.400 0.259 0.000 2.025 69 K HA -0.222 4.101 4.320 0.005 0.000 0.207 69 K C 2.005 178.648 176.600 0.072 0.000 1.049 69 K CA 1.673 58.024 56.287 0.107 0.000 0.933 69 K CB -0.306 32.272 32.500 0.130 0.000 0.714 69 K HN 0.642 nan 8.250 nan 0.000 0.438 70 H N -0.303 118.789 119.070 0.036 0.000 2.421 70 H HA 0.018 4.578 4.556 0.007 0.000 0.298 70 H C 1.478 176.815 175.328 0.016 0.000 1.087 70 H CA 1.569 57.629 56.048 0.019 0.000 1.330 70 H CB 0.076 29.852 29.762 0.024 0.000 1.388 70 H HN 0.337 nan 8.280 nan 0.000 0.526 71 A N 0.448 123.321 122.820 0.088 0.000 2.119 71 A HA 0.081 4.404 4.320 0.005 0.000 0.217 71 A C 0.913 178.485 177.584 -0.020 0.000 1.153 71 A CA -0.003 52.056 52.037 0.036 0.000 0.692 71 A CB -0.487 18.558 19.000 0.076 0.000 0.799 71 A HN 0.325 nan 8.150 nan 0.000 0.458 72 L N 1.313 122.518 121.223 -0.030 0.000 2.525 72 L HA 0.009 4.352 4.340 0.005 0.000 0.278 72 L C 0.663 177.482 176.870 -0.084 0.000 1.218 72 L CA 0.002 54.809 54.840 -0.056 0.000 0.878 72 L CB 0.192 42.217 42.059 -0.057 0.000 1.127 72 L HN 0.602 nan 8.230 nan 0.000 0.492 73 N N 1.180 119.829 118.700 -0.084 0.000 2.377 73 N HA 0.056 4.799 4.740 0.005 0.000 0.259 73 N C 0.930 176.396 175.510 -0.074 0.000 1.332 73 N CA 0.207 53.210 53.050 -0.078 0.000 0.877 73 N CB 0.392 38.841 38.487 -0.063 0.000 1.299 73 N HN 0.591 nan 8.380 nan 0.000 0.501 74 G N 0.983 109.735 108.800 -0.080 0.000 2.469 74 G HA2 -0.296 3.666 3.960 0.005 0.000 0.219 74 G HA3 -0.296 3.666 3.960 0.005 0.000 0.219 74 G C 1.216 176.086 174.900 -0.050 0.000 1.150 74 G CA 1.691 46.749 45.100 -0.069 0.000 0.763 74 G HN 0.355 nan 8.290 nan 0.000 0.561 75 T N 0.537 115.063 114.554 -0.047 0.000 2.652 75 T HA -0.204 4.149 4.350 0.005 0.000 0.267 75 T C 2.333 177.012 174.700 -0.036 0.000 1.039 75 T CA 1.737 63.814 62.100 -0.038 0.000 1.153 75 T CB -0.358 68.486 68.868 -0.041 0.000 0.863 75 T HN 0.569 nan 8.240 nan 0.000 0.428 76 Q N 0.989 120.764 119.800 -0.042 0.000 2.096 76 Q HA -0.226 4.117 4.340 0.005 0.000 0.204 76 Q C 1.998 177.979 176.000 -0.032 0.000 0.982 76 Q CA 1.671 57.452 55.803 -0.036 0.000 0.850 76 Q CB -0.262 28.452 28.738 -0.040 0.000 0.901 76 Q HN 0.358 nan 8.270 nan 0.000 0.422 77 N N 0.741 119.418 118.700 -0.038 0.000 2.166 77 N HA -0.153 4.590 4.740 0.005 0.000 0.186 77 N C 1.720 177.214 175.510 -0.028 0.000 1.019 77 N CA 1.066 54.096 53.050 -0.035 0.000 0.856 77 N CB -0.430 38.030 38.487 -0.044 0.000 0.993 77 N HN 0.257 nan 8.380 nan 0.000 0.426 78 L N 1.741 122.947 121.223 -0.027 0.000 1.994 78 L HA -0.086 4.256 4.340 0.005 0.000 0.208 78 L C 1.596 178.456 176.870 -0.016 0.000 1.071 78 L CA 1.735 56.563 54.840 -0.020 0.000 0.745 78 L CB -1.013 41.034 42.059 -0.020 0.000 0.892 78 L HN 0.103 nan 8.230 nan 0.000 0.431 79 N N 0.125 118.815 118.700 -0.017 0.000 2.166 79 N HA -0.176 4.567 4.740 0.005 0.000 0.186 79 N C 1.569 177.072 175.510 -0.012 0.000 1.019 79 N CA 1.380 54.422 53.050 -0.014 0.000 0.856 79 N CB -0.580 37.898 38.487 -0.014 0.000 0.993 79 N HN 0.439 nan 8.380 nan 0.000 0.426 80 N N 1.258 119.949 118.700 -0.014 0.000 2.084 80 N HA -0.086 4.657 4.740 0.005 0.000 0.190 80 N C 1.687 177.192 175.510 -0.009 0.000 1.030 80 N CA 1.295 54.337 53.050 -0.012 0.000 0.849 80 N CB -0.574 37.904 38.487 -0.014 0.000 1.012 80 N HN 0.240 nan 8.380 nan 0.000 0.423 81 A N 1.427 124.240 122.820 -0.010 0.000 1.902 81 A HA -0.148 4.175 4.320 0.005 0.000 0.217 81 A C 2.112 179.694 177.584 -0.004 0.000 1.181 81 A CA 1.437 53.470 52.037 -0.007 0.000 0.623 81 A CB -0.403 18.591 19.000 -0.009 0.000 0.818 81 A HN 0.268 nan 8.150 nan 0.000 0.443 82 K N -1.051 119.346 120.400 -0.005 0.000 2.032 82 K HA -0.222 4.101 4.320 0.005 0.000 0.209 82 K C 2.358 178.956 176.600 -0.003 0.000 1.048 82 K CA 1.712 57.998 56.287 -0.003 0.000 0.927 82 K CB -0.131 32.366 32.500 -0.005 0.000 0.712 82 K HN 0.466 nan 8.250 nan 0.000 0.441 83 Q N 0.739 120.537 119.800 -0.004 0.000 2.172 83 Q HA -0.007 4.336 4.340 0.005 0.000 0.200 83 Q C 1.775 177.773 176.000 -0.002 0.000 0.964 83 Q CA 1.543 57.343 55.803 -0.003 0.000 0.855 83 Q CB -0.139 28.596 28.738 -0.004 0.000 0.918 83 Q HN 0.299 nan 8.270 nan 0.000 0.444 84 A N 0.210 123.029 122.820 -0.002 0.000 1.898 84 A HA 0.001 4.324 4.320 0.005 0.000 0.216 84 A C 2.266 179.852 177.584 0.002 0.000 1.181 84 A CA 1.685 53.722 52.037 -0.000 0.000 0.620 84 A CB -1.077 17.923 19.000 0.000 0.000 0.819 84 A HN 0.480 nan 8.150 nan 0.000 0.442 85 A N 0.123 122.945 122.820 0.003 0.000 1.877 85 A HA -0.119 4.204 4.320 0.005 0.000 0.216 85 A C 2.130 179.715 177.584 0.001 0.000 1.186 85 A CA 1.592 53.632 52.037 0.005 0.000 0.620 85 A CB -0.645 18.359 19.000 0.007 0.000 0.822 85 A HN 0.490 nan 8.150 nan 0.000 0.443 86 I N -0.420 120.150 120.570 -0.000 0.000 2.226 86 I HA -0.240 3.933 4.170 0.005 0.000 0.245 86 I C 2.585 178.700 176.117 -0.003 0.000 1.100 86 I CA 1.798 63.097 61.300 -0.002 0.000 1.374 86 I CB -0.619 37.380 38.000 -0.002 0.000 1.057 86 I HN 0.286 nan 8.210 nan 0.000 0.413 87 T N 0.771 115.323 114.554 -0.003 0.000 2.708 87 T HA -0.166 4.187 4.350 0.005 0.000 0.266 87 T C 2.053 176.750 174.700 -0.004 0.000 1.037 87 T CA 1.469 63.567 62.100 -0.003 0.000 1.146 87 T CB -0.332 68.535 68.868 -0.003 0.000 0.865 87 T HN 0.486 nan 8.240 nan 0.000 0.435 88 A N 0.936 123.753 122.820 -0.004 0.000 1.933 88 A HA -0.024 4.299 4.320 0.005 0.000 0.218 88 A C 2.277 179.855 177.584 -0.009 0.000 1.175 88 A CA 1.218 53.251 52.037 -0.007 0.000 0.628 88 A CB -0.763 18.233 19.000 -0.006 0.000 0.814 88 A HN 0.526 nan 8.150 nan 0.000 0.444 89 I N -0.064 120.502 120.570 -0.007 0.000 2.252 89 I HA -0.237 3.936 4.170 0.005 0.000 0.245 89 I C 2.137 178.249 176.117 -0.008 0.000 1.102 89 I CA 1.096 62.391 61.300 -0.008 0.000 1.385 89 I CB -0.384 37.612 38.000 -0.005 0.000 1.064 89 I HN 0.274 nan 8.210 nan 0.000 0.414 90 N N 0.994 119.690 118.700 -0.006 0.000 2.166 90 N HA -0.106 4.637 4.740 0.005 0.000 0.186 90 N C 1.738 177.244 175.510 -0.007 0.000 1.019 90 N CA 1.568 54.615 53.050 -0.006 0.000 0.856 90 N CB -0.539 37.945 38.487 -0.005 0.000 0.993 90 N HN 0.390 nan 8.380 nan 0.000 0.426 91 G N -0.743 108.053 108.800 -0.007 0.000 3.124 91 G HA2 0.247 4.210 3.960 0.005 0.000 0.212 91 G HA3 0.247 4.210 3.960 0.005 0.000 0.212 91 G C 0.106 175.000 174.900 -0.011 0.000 1.181 91 G CA 0.132 45.227 45.100 -0.008 0.000 0.803 91 G HN 0.342 nan 8.290 nan 0.000 0.529 92 A N 1.115 123.928 122.820 -0.012 0.000 2.650 92 A HA 0.525 4.848 4.320 0.005 0.000 0.320 92 A C 1.650 179.226 177.584 -0.013 0.000 1.466 92 A CA 0.304 52.333 52.037 -0.015 0.000 1.099 92 A CB 0.181 19.170 19.000 -0.018 0.000 1.136 92 A HN 0.457 nan 8.150 nan 0.000 0.532 93 S N 1.088 116.781 115.700 -0.012 0.000 2.447 93 S HA -0.118 4.355 4.470 0.005 0.000 0.233 93 S C 0.681 175.275 174.600 -0.010 0.000 1.006 93 S CA 1.455 59.650 58.200 -0.010 0.000 0.957 93 S CB -0.126 63.069 63.200 -0.009 0.000 0.773 93 S HN 0.592 nan 8.310 nan 0.000 0.507 94 D N 1.219 121.612 120.400 -0.012 0.000 2.348 94 D HA 0.258 4.901 4.640 0.005 0.000 0.211 94 D C 0.337 176.630 176.300 -0.011 0.000 0.998 94 D CA 0.138 54.131 54.000 -0.011 0.000 0.873 94 D CB -0.100 40.692 40.800 -0.013 0.000 0.925 94 D HN 0.432 nan 8.370 nan 0.000 0.524 95 L N 1.810 123.026 121.223 -0.012 0.000 2.371 95 L HA 0.176 4.519 4.340 0.005 0.000 0.272 95 L C 0.747 177.613 176.870 -0.008 0.000 1.124 95 L CA -0.859 53.975 54.840 -0.011 0.000 0.816 95 L CB 0.500 42.552 42.059 -0.012 0.000 1.129 95 L HN -0.057 nan 8.230 nan 0.000 0.448 96 N N 1.133 119.829 118.700 -0.007 0.000 2.413 96 N HA 0.045 4.788 4.740 0.005 0.000 0.266 96 N C 0.401 175.908 175.510 -0.005 0.000 1.238 96 N CA -0.617 52.430 53.050 -0.005 0.000 0.972 96 N CB 0.499 38.983 38.487 -0.005 0.000 1.210 96 N HN 0.494 nan 8.380 nan 0.000 0.547 97 Q N -0.115 119.683 119.800 -0.004 0.000 2.135 97 Q HA -0.172 4.171 4.340 0.005 0.000 0.204 97 Q C 1.647 177.645 176.000 -0.003 0.000 0.981 97 Q CA 1.818 57.619 55.803 -0.004 0.000 0.856 97 Q CB -0.188 28.548 28.738 -0.003 0.000 0.902 97 Q HN 0.744 nan 8.270 nan 0.000 0.425 98 K N -0.482 119.916 120.400 -0.003 0.000 2.026 98 K HA -0.215 4.108 4.320 0.005 0.000 0.208 98 K C 2.091 178.690 176.600 -0.003 0.000 1.048 98 K CA 1.692 57.978 56.287 -0.002 0.000 0.929 98 K CB -0.032 32.466 32.500 -0.002 0.000 0.713 98 K HN 0.330 nan 8.250 nan 0.000 0.439 99 Q N 0.424 120.222 119.800 -0.004 0.000 2.020 99 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 99 Q C 2.125 178.122 176.000 -0.004 0.000 0.982 99 Q CA 1.713 57.514 55.803 -0.004 0.000 0.838 99 Q CB -0.026 28.709 28.738 -0.006 0.000 0.899 99 Q HN 0.236 nan 8.270 nan 0.000 0.423 100 K N 0.612 121.009 120.400 -0.005 0.000 2.059 100 K HA -0.214 4.109 4.320 0.005 0.000 0.212 100 K C 1.735 178.333 176.600 -0.003 0.000 1.050 100 K CA 1.687 57.971 56.287 -0.005 0.000 0.927 100 K CB -0.137 32.360 32.500 -0.005 0.000 0.714 100 K HN 0.192 nan 8.250 nan 0.000 0.447 101 D N 0.248 120.647 120.400 -0.003 0.000 2.123 101 D HA -0.149 4.494 4.640 0.005 0.000 0.196 101 D C 1.807 178.107 176.300 -0.001 0.000 0.992 101 D CA 1.419 55.417 54.000 -0.002 0.000 0.833 101 D CB -0.236 40.563 40.800 -0.002 0.000 0.954 101 D HN 0.254 nan 8.370 nan 0.000 0.455 102 A N 0.394 123.213 122.820 -0.001 0.000 1.902 102 A HA -0.107 4.216 4.320 0.005 0.000 0.217 102 A C 2.388 179.972 177.584 0.001 0.000 1.181 102 A CA 0.916 52.953 52.037 0.000 0.000 0.623 102 A CB -0.758 18.242 19.000 0.000 0.000 0.818 102 A HN 0.210 nan 8.150 nan 0.000 0.443 103 L N -0.762 120.461 121.223 0.000 0.000 2.093 103 L HA -0.166 4.177 4.340 0.005 0.000 0.208 103 L C 2.553 179.424 176.870 0.001 0.000 1.085 103 L CA 1.479 56.320 54.840 0.001 0.000 0.755 103 L CB -0.335 41.724 42.059 -0.001 0.000 0.904 103 L HN 0.336 nan 8.230 nan 0.000 0.435 104 K N -0.015 120.385 120.400 -0.000 0.000 2.057 104 K HA -0.143 4.180 4.320 0.005 0.000 0.207 104 K C 2.263 178.863 176.600 0.000 0.000 1.049 104 K CA 1.291 57.578 56.287 -0.000 0.000 0.931 104 K CB -0.287 32.212 32.500 -0.001 0.000 0.714 104 K HN 0.281 nan 8.250 nan 0.000 0.440 105 A N 1.724 124.544 122.820 0.000 0.000 1.883 105 A HA -0.278 4.045 4.320 0.005 0.000 0.217 105 A C 2.102 179.687 177.584 0.001 0.000 1.186 105 A CA 1.600 53.637 52.037 0.001 0.000 0.624 105 A CB -0.599 18.401 19.000 0.001 0.000 0.822 105 A HN 0.330 nan 8.150 nan 0.000 0.444 106 Q N -0.721 119.081 119.800 0.003 0.000 2.061 106 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 106 Q C 2.473 178.475 176.000 0.004 0.000 0.984 106 Q CA 1.560 57.365 55.803 0.004 0.000 0.846 106 Q CB -0.438 28.304 28.738 0.006 0.000 0.902 106 Q HN 0.701 nan 8.270 nan 0.000 0.421 107 A N 1.544 124.366 122.820 0.003 0.000 1.858 107 A HA -0.219 4.104 4.320 0.005 0.000 0.216 107 A C 1.811 179.396 177.584 0.001 0.000 1.190 107 A CA 1.681 53.720 52.037 0.003 0.000 0.617 107 A CB -0.577 18.424 19.000 0.002 0.000 0.827 107 A HN 0.291 nan 8.150 nan 0.000 0.443 108 N N -0.035 118.665 118.700 -0.000 0.000 2.289 108 N HA -0.085 4.658 4.740 0.005 0.000 0.184 108 N C 1.600 177.109 175.510 -0.001 0.000 1.016 108 N CA 1.281 54.331 53.050 -0.001 0.000 0.872 108 N CB -0.473 38.014 38.487 -0.001 0.000 0.973 108 N HN 0.501 nan 8.380 nan 0.000 0.433 109 G N -0.504 108.295 108.800 -0.000 0.000 2.880 109 G HA2 0.236 4.199 3.960 0.005 0.000 0.209 109 G HA3 0.236 4.199 3.960 0.005 0.000 0.209 109 G C 0.358 175.258 174.900 -0.000 0.000 1.157 109 G CA 0.198 45.298 45.100 -0.000 0.000 0.779 109 G HN 0.373 nan 8.290 nan 0.000 0.539 110 A N 0.270 123.090 122.820 -0.000 0.000 2.548 110 A HA 0.350 4.673 4.320 0.005 0.000 0.247 110 A C 1.117 178.699 177.584 -0.002 0.000 1.067 110 A CA 0.246 52.283 52.037 -0.001 0.000 0.757 110 A CB 0.335 19.334 19.000 -0.001 0.000 0.996 110 A HN 0.352 nan 8.150 nan 0.000 0.504 111 Q N 0.723 120.522 119.800 -0.002 0.000 2.396 111 Q HA 0.154 4.497 4.340 0.005 0.000 0.209 111 Q C 0.248 176.246 176.000 -0.003 0.000 0.906 111 Q CA 0.729 56.531 55.803 -0.002 0.000 0.927 111 Q CB 0.460 29.198 28.738 -0.000 0.000 1.069 111 Q HN 0.630 nan 8.270 nan 0.000 0.523 112 R N -0.710 119.788 120.500 -0.004 0.000 2.795 112 R HA 0.293 4.636 4.340 0.005 0.000 0.275 112 R C 0.702 176.996 176.300 -0.010 0.000 0.981 112 R CA -0.591 55.505 56.100 -0.007 0.000 0.917 112 R CB 1.006 31.303 30.300 -0.005 0.000 1.202 112 R HN -0.130 nan 8.270 nan 0.000 0.469 113 V N 1.206 121.111 119.914 -0.016 0.000 2.324 113 V HA -0.294 3.829 4.120 0.005 0.000 0.250 113 V C 2.254 178.341 176.094 -0.013 0.000 1.060 113 V CA 2.781 65.071 62.300 -0.017 0.000 1.042 113 V CB -0.554 31.254 31.823 -0.025 0.000 0.650 113 V HN 0.914 nan 8.190 nan 0.000 0.450 114 S N 0.344 116.036 115.700 -0.014 0.000 2.399 114 S HA -0.227 4.246 4.470 0.005 0.000 0.231 114 S C 1.591 176.186 174.600 -0.008 0.000 1.022 114 S CA 1.872 60.064 58.200 -0.014 0.000 0.983 114 S CB -0.851 62.339 63.200 -0.017 0.000 0.803 114 S HN 0.762 nan 8.310 nan 0.000 0.480 115 N N 2.336 121.033 118.700 -0.005 0.000 2.171 115 N HA 0.155 4.898 4.740 0.005 0.000 0.184 115 N C 2.034 177.547 175.510 0.005 0.000 1.021 115 N CA 0.982 54.032 53.050 0.000 0.000 0.854 115 N CB -0.431 38.056 38.487 0.000 0.000 0.994 115 N HN 0.552 nan 8.380 nan 0.000 0.426 116 A N 1.292 124.114 122.820 0.003 0.000 1.930 116 A HA -0.181 4.142 4.320 0.005 0.000 0.217 116 A C 2.079 179.670 177.584 0.013 0.000 1.175 116 A CA 1.201 53.242 52.037 0.006 0.000 0.627 116 A CB -0.459 18.541 19.000 0.001 0.000 0.815 116 A HN 0.270 nan 8.150 nan 0.000 0.443 117 Q N -0.403 119.403 119.800 0.010 0.000 2.124 117 Q HA -0.189 4.154 4.340 0.005 0.000 0.202 117 Q C 1.380 177.405 176.000 0.041 0.000 0.977 117 Q CA 1.433 57.247 55.803 0.019 0.000 0.850 117 Q CB -0.239 28.502 28.738 0.004 0.000 0.901 117 Q HN 0.587 nan 8.270 nan 0.000 0.429 118 D N 0.031 120.448 120.400 0.029 0.000 2.117 118 D HA -0.114 4.529 4.640 0.005 0.000 0.198 118 D C 2.016 178.361 176.300 0.075 0.000 0.982 118 D CA 0.843 54.870 54.000 0.046 0.000 0.828 118 D CB -0.151 40.659 40.800 0.018 0.000 0.967 118 D HN 0.033 nan 8.370 nan 0.000 0.464 119 V N 0.892 120.833 119.914 0.045 0.000 2.287 119 V HA -0.278 3.845 4.120 0.005 0.000 0.248 119 V C 2.614 178.732 176.094 0.040 0.000 1.053 119 V CA 1.827 64.149 62.300 0.037 0.000 1.027 119 V CB -0.587 31.248 31.823 0.020 0.000 0.646 119 V HN 0.224 nan 8.190 nan 0.000 0.447 120 Q N -0.445 119.381 119.800 0.043 0.000 2.061 120 Q HA -0.317 4.026 4.340 0.005 0.000 0.204 120 Q C 2.271 178.298 176.000 0.044 0.000 0.984 120 Q CA 2.508 58.333 55.803 0.036 0.000 0.846 120 Q CB -0.263 28.497 28.738 0.036 0.000 0.902 120 Q HN 0.852 nan 8.270 nan 0.000 0.421 121 H N 0.297 119.364 119.070 -0.005 0.000 2.319 121 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 121 H C 1.732 177.058 175.328 -0.004 0.000 1.092 121 H CA 2.267 58.313 56.048 -0.004 0.000 1.302 121 H CB 0.005 29.764 29.762 -0.004 0.000 1.373 121 H HN 0.338 nan 8.280 nan 0.000 0.497 122 N N 0.358 119.094 118.700 0.061 0.000 2.120 122 N HA -0.131 4.612 4.740 0.005 0.000 0.188 122 N C 2.019 177.501 175.510 -0.048 0.000 1.024 122 N CA 1.278 54.333 53.050 0.009 0.000 0.852 122 N CB -0.747 37.773 38.487 0.056 0.000 1.003 122 N HN 0.542 nan 8.380 nan 0.000 0.424 123 A N 0.410 123.209 122.820 -0.034 0.000 1.908 123 A HA -0.133 4.190 4.320 0.005 0.000 0.218 123 A C 2.385 179.931 177.584 -0.064 0.000 1.181 123 A CA 2.081 54.095 52.037 -0.037 0.000 0.627 123 A CB -1.073 17.915 19.000 -0.021 0.000 0.818 123 A HN 0.318 nan 8.150 nan 0.000 0.445 124 T N -0.734 113.762 114.554 -0.098 0.000 2.737 124 T HA -0.099 4.254 4.350 0.005 0.000 0.265 124 T C 1.915 176.527 174.700 -0.145 0.000 1.038 124 T CA 1.616 63.648 62.100 -0.114 0.000 1.144 124 T CB -0.219 68.574 68.868 -0.125 0.000 0.866 124 T HN 0.616 nan 8.240 nan 0.000 0.434 125 E N 0.938 120.999 120.200 -0.232 0.000 2.058 125 E HA -0.116 4.237 4.350 0.005 0.000 0.194 125 E C 1.978 178.521 176.600 -0.095 0.000 0.997 125 E CA 0.826 57.112 56.400 -0.190 0.000 0.801 125 E CB -0.519 29.036 29.700 -0.243 0.000 0.746 125 E HN 0.278 nan 8.360 nan 0.000 0.450 126 L N 0.915 122.094 121.223 -0.075 0.000 2.046 126 L HA -0.124 4.219 4.340 0.005 0.000 0.208 126 L C 1.958 178.805 176.870 -0.038 0.000 1.077 126 L CA 2.119 56.933 54.840 -0.043 0.000 0.747 126 L CB -0.899 41.142 42.059 -0.030 0.000 0.896 126 L HN 0.198 nan 8.230 nan 0.000 0.432 127 N N -1.182 117.492 118.700 -0.044 0.000 2.166 127 N HA -0.112 4.631 4.740 0.005 0.000 0.186 127 N C 0.676 176.167 175.510 -0.032 0.000 1.019 127 N CA 1.336 54.365 53.050 -0.034 0.000 0.856 127 N CB -0.090 38.376 38.487 -0.035 0.000 0.993 127 N HN 0.650 nan 8.380 nan 0.000 0.426 128 T N 0.000 114.529 114.554 -0.041 0.000 3.816 128 T HA 0.000 4.353 4.350 0.005 0.000 0.228 128 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 128 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658