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 1dps_1_E DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.890 176.870 0.034 0.000 1.165 14 L CA 0.000 54.851 54.840 0.018 0.000 0.813 14 L CB 0.000 42.068 42.059 0.015 0.000 0.961 15 L N 2.075 123.316 121.223 0.029 0.000 2.436 15 L HA 0.314 4.654 4.340 0.000 0.000 0.265 15 L C -0.341 176.572 176.870 0.072 0.000 1.168 15 L CA -0.276 54.595 54.840 0.051 0.000 0.815 15 L CB 0.428 42.504 42.059 0.027 0.000 1.109 15 L HN 0.438 nan 8.230 nan 0.000 0.462 16 Y N 1.810 122.107 120.300 -0.004 0.000 2.511 16 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 16 Y C 0.199 176.097 175.900 -0.004 0.000 1.177 16 Y CA 0.173 58.271 58.100 -0.004 0.000 1.422 16 Y CB 0.889 39.347 38.460 -0.003 0.000 1.271 16 Y HN 0.570 nan 8.280 nan 0.000 0.550 17 T N 5.738 119.650 114.554 -1.070 0.000 2.942 17 T HA 0.328 4.678 4.350 0.000 0.000 0.327 17 T C 0.316 174.491 174.700 -0.875 0.000 1.360 17 T CA -0.797 60.752 62.100 -0.918 0.000 1.055 17 T CB 1.117 69.767 68.868 -0.364 0.000 1.261 17 T HN 0.811 nan 8.240 nan 0.000 0.485 18 R N 1.544 121.701 120.500 -0.571 0.000 2.280 18 R HA 0.081 4.421 4.340 0.000 0.000 0.207 18 R C 0.993 177.207 176.300 -0.144 0.000 1.043 18 R CA 0.067 56.024 56.100 -0.239 0.000 1.006 18 R CB -0.066 30.172 30.300 -0.102 0.000 0.885 18 R HN 0.478 nan 8.270 nan 0.000 0.467 19 N N 2.583 121.185 118.700 -0.162 0.000 2.414 19 N HA -0.109 4.631 4.740 0.000 0.000 0.268 19 N C -0.128 175.336 175.510 -0.077 0.000 1.286 19 N CA 0.455 53.445 53.050 -0.100 0.000 0.896 19 N CB 0.785 39.213 38.487 -0.098 0.000 1.093 19 N HN 0.165 nan 8.380 nan 0.000 0.480 20 D N 2.820 123.192 120.400 -0.046 0.000 2.325 20 D HA -0.015 4.625 4.640 0.000 0.000 0.225 20 D C 0.218 176.505 176.300 -0.022 0.000 1.096 20 D CA -0.261 53.722 54.000 -0.027 0.000 0.844 20 D CB -0.238 40.554 40.800 -0.013 0.000 0.925 20 D HN 0.100 nan 8.370 nan 0.000 0.513 21 V N 1.865 121.762 119.914 -0.028 0.000 2.694 21 V HA 0.003 4.123 4.120 0.000 0.000 0.306 21 V C 1.262 177.345 176.094 -0.017 0.000 1.054 21 V CA -0.047 62.239 62.300 -0.023 0.000 1.161 21 V CB 0.511 32.318 31.823 -0.028 0.000 0.916 21 V HN 0.476 nan 8.190 nan 0.000 0.490 22 S N 3.116 118.809 115.700 -0.012 0.000 2.566 22 S HA -0.011 4.459 4.470 0.000 0.000 0.280 22 S C 0.815 175.411 174.600 -0.006 0.000 1.343 22 S CA -0.174 58.022 58.200 -0.006 0.000 1.036 22 S CB 0.510 63.707 63.200 -0.005 0.000 0.866 22 S HN 0.723 nan 8.310 nan 0.000 0.526 23 D N 1.524 121.924 120.400 0.000 0.000 2.123 23 D HA -0.096 4.544 4.640 0.000 0.000 0.196 23 D C 2.107 178.406 176.300 -0.002 0.000 0.992 23 D CA 1.758 55.759 54.000 0.002 0.000 0.833 23 D CB -0.679 40.126 40.800 0.009 0.000 0.954 23 D HN 0.608 nan 8.370 nan 0.000 0.455 24 S N -0.074 115.624 115.700 -0.002 0.000 2.356 24 S HA -0.215 4.256 4.470 0.000 0.000 0.223 24 S C 1.884 176.480 174.600 -0.007 0.000 1.032 24 S CA 1.640 59.838 58.200 -0.004 0.000 1.005 24 S CB -0.107 63.091 63.200 -0.003 0.000 0.867 24 S HN 0.239 nan 8.310 nan 0.000 0.449 25 E N 0.262 120.457 120.200 -0.009 0.000 2.150 25 E HA -0.083 4.268 4.350 0.000 0.000 0.193 25 E C 2.102 178.693 176.600 -0.016 0.000 0.985 25 E CA 0.949 57.341 56.400 -0.013 0.000 0.814 25 E CB -0.007 29.685 29.700 -0.014 0.000 0.752 25 E HN 0.472 nan 8.360 nan 0.000 0.466 26 K N 0.374 120.765 120.400 -0.015 0.000 2.002 26 K HA -0.155 4.165 4.320 0.000 0.000 0.209 26 K C 2.181 178.771 176.600 -0.016 0.000 1.048 26 K CA 1.567 57.843 56.287 -0.019 0.000 0.930 26 K CB -0.024 32.465 32.500 -0.018 0.000 0.714 26 K HN -0.013 nan 8.250 nan 0.000 0.438 27 K N 0.300 120.693 120.400 -0.011 0.000 2.032 27 K HA -0.137 4.183 4.320 0.000 0.000 0.209 27 K C 2.181 178.774 176.600 -0.011 0.000 1.048 27 K CA 1.370 57.651 56.287 -0.009 0.000 0.927 27 K CB -0.156 32.340 32.500 -0.005 0.000 0.712 27 K HN 0.146 nan 8.250 nan 0.000 0.441 28 A N 0.700 123.513 122.820 -0.012 0.000 1.902 28 A HA -0.147 4.173 4.320 0.000 0.000 0.217 28 A C 2.193 179.767 177.584 -0.017 0.000 1.181 28 A CA 1.998 54.027 52.037 -0.013 0.000 0.623 28 A CB -0.845 18.148 19.000 -0.012 0.000 0.818 28 A HN 0.258 nan 8.150 nan 0.000 0.443 29 T N -0.471 114.071 114.554 -0.020 0.000 2.777 29 T HA -0.083 4.267 4.350 0.000 0.000 0.266 29 T C 1.880 176.563 174.700 -0.029 0.000 1.040 29 T CA 1.423 63.507 62.100 -0.026 0.000 1.141 29 T CB -0.353 68.497 68.868 -0.029 0.000 0.868 29 T HN 0.144 nan 8.240 nan 0.000 0.444 30 V N 2.058 121.957 119.914 -0.025 0.000 2.343 30 V HA -0.152 3.968 4.120 0.000 0.000 0.247 30 V C 2.657 178.738 176.094 -0.022 0.000 1.051 30 V CA 1.568 63.854 62.300 -0.024 0.000 1.036 30 V CB -0.518 31.294 31.823 -0.019 0.000 0.654 30 V HN 0.451 nan 8.190 nan 0.000 0.451 31 E N 0.018 120.208 120.200 -0.017 0.000 2.077 31 E HA -0.212 4.138 4.350 0.000 0.000 0.193 31 E C 2.132 178.723 176.600 -0.016 0.000 0.989 31 E CA 1.172 57.564 56.400 -0.013 0.000 0.800 31 E CB -0.604 29.091 29.700 -0.009 0.000 0.746 31 E HN 0.584 nan 8.360 nan 0.000 0.452 32 L N 0.488 121.699 121.223 -0.020 0.000 1.994 32 L HA -0.154 4.186 4.340 0.000 0.000 0.208 32 L C 2.429 179.278 176.870 -0.035 0.000 1.071 32 L CA 1.108 55.933 54.840 -0.024 0.000 0.745 32 L CB -0.209 41.833 42.059 -0.027 0.000 0.892 32 L HN 0.080 nan 8.230 nan 0.000 0.431 33 L N 0.017 121.213 121.223 -0.046 0.000 2.046 33 L HA -0.234 4.107 4.340 0.000 0.000 0.208 33 L C 2.366 179.201 176.870 -0.059 0.000 1.077 33 L CA 1.102 55.902 54.840 -0.067 0.000 0.747 33 L CB -0.794 41.225 42.059 -0.067 0.000 0.896 33 L HN 0.386 nan 8.230 nan 0.000 0.432 34 N N -0.062 118.616 118.700 -0.036 0.000 2.223 34 N HA -0.141 4.599 4.740 0.000 0.000 0.185 34 N C 1.926 177.431 175.510 -0.010 0.000 1.016 34 N CA 0.965 54.001 53.050 -0.022 0.000 0.863 34 N CB -0.133 38.346 38.487 -0.013 0.000 0.983 34 N HN 0.273 nan 8.380 nan 0.000 0.429 35 R N 0.610 121.105 120.500 -0.007 0.000 2.081 35 R HA -0.054 4.286 4.340 0.000 0.000 0.235 35 R C 1.891 178.207 176.300 0.027 0.000 1.131 35 R CA 0.999 57.105 56.100 0.009 0.000 0.960 35 R CB -0.060 30.244 30.300 0.007 0.000 0.856 35 R HN 0.305 nan 8.270 nan 0.000 0.436 36 Q N 0.155 119.956 119.800 0.002 0.000 2.046 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 36 Q C 2.320 178.334 176.000 0.023 0.000 0.975 36 Q CA 1.094 56.904 55.803 0.013 0.000 0.836 36 Q CB -0.536 28.113 28.738 -0.149 0.000 0.896 36 Q HN 0.159 nan 8.270 nan 0.000 0.428 37 V N 1.378 121.264 119.914 -0.047 0.000 2.324 37 V HA -0.272 3.848 4.120 0.000 0.000 0.250 37 V C 2.364 178.496 176.094 0.064 0.000 1.060 37 V CA 1.560 63.850 62.300 -0.017 0.000 1.042 37 V CB -0.583 31.220 31.823 -0.033 0.000 0.650 37 V HN 0.266 nan 8.190 nan 0.000 0.450 38 I N 0.358 120.960 120.570 0.053 0.000 2.127 38 I HA -0.345 3.825 4.170 0.000 0.000 0.241 38 I C 2.828 178.992 176.117 0.078 0.000 1.075 38 I CA 2.281 63.614 61.300 0.055 0.000 1.334 38 I CB -0.438 37.584 38.000 0.037 0.000 1.040 38 I HN 0.512 nan 8.210 nan 0.000 0.405 39 Q N 0.013 119.877 119.800 0.105 0.000 2.230 39 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 39 Q C 2.097 178.144 176.000 0.079 0.000 0.963 39 Q CA 1.463 57.314 55.803 0.079 0.000 0.866 39 Q CB -0.466 28.307 28.738 0.059 0.000 0.931 39 Q HN 0.329 nan 8.270 nan 0.000 0.452 40 F N 1.357 121.275 119.950 -0.053 0.000 2.163 40 F HA 0.014 4.542 4.527 0.000 0.000 0.297 40 F C 2.065 177.837 175.800 -0.047 0.000 1.094 40 F CA 0.705 58.671 58.000 -0.056 0.000 1.290 40 F CB -0.100 38.885 39.000 -0.024 0.000 1.017 40 F HN 0.007 nan 8.300 nan 0.000 0.483 41 I N -0.400 120.265 120.570 0.158 0.000 2.252 41 I HA -0.282 3.888 4.170 0.000 0.000 0.245 41 I C 2.183 178.312 176.117 0.020 0.000 1.102 41 I CA 1.584 62.929 61.300 0.075 0.000 1.385 41 I CB -0.388 37.648 38.000 0.059 0.000 1.064 41 I HN 0.035 nan 8.210 nan 0.000 0.414 42 D N 0.888 121.294 120.400 0.011 0.000 2.117 42 D HA -0.196 4.444 4.640 0.000 0.000 0.197 42 D C 2.021 178.278 176.300 -0.071 0.000 0.987 42 D CA 1.127 55.117 54.000 -0.016 0.000 0.829 42 D CB -0.023 40.775 40.800 -0.003 0.000 0.961 42 D HN 0.107 nan 8.370 nan 0.000 0.460 43 L N 0.369 121.515 121.223 -0.130 0.000 2.083 43 L HA -0.120 4.220 4.340 0.000 0.000 0.209 43 L C 2.362 179.110 176.870 -0.204 0.000 1.083 43 L CA 2.043 56.736 54.840 -0.244 0.000 0.752 43 L CB -0.875 40.904 42.059 -0.466 0.000 0.899 43 L HN 0.145 nan 8.230 nan 0.000 0.433 44 S N -1.149 114.472 115.700 -0.132 0.000 2.383 44 S HA -0.173 4.297 4.470 0.000 0.000 0.227 44 S C 2.022 176.538 174.600 -0.140 0.000 1.026 44 S CA 1.352 59.491 58.200 -0.102 0.000 0.981 44 S CB -0.804 62.376 63.200 -0.033 0.000 0.818 44 S HN 0.489 nan 8.310 nan 0.000 0.472 45 L N 0.501 121.659 121.223 -0.108 0.000 2.056 45 L HA 0.033 4.373 4.340 0.000 0.000 0.207 45 L C 2.673 179.429 176.870 -0.190 0.000 1.078 45 L CA 1.308 56.084 54.840 -0.108 0.000 0.749 45 L CB -0.595 41.448 42.059 -0.028 0.000 0.901 45 L HN 0.304 nan 8.230 nan 0.000 0.433 46 I N -0.402 120.052 120.570 -0.194 0.000 2.286 46 I HA -0.273 3.897 4.170 0.000 0.000 0.248 46 I C 2.502 178.378 176.117 -0.401 0.000 1.115 46 I CA 1.384 62.489 61.300 -0.324 0.000 1.392 46 I CB -0.358 37.507 38.000 -0.224 0.000 1.065 46 I HN 0.267 nan 8.210 nan 0.000 0.418 47 T N 0.479 114.877 114.554 -0.259 0.000 2.746 47 T HA -0.166 4.184 4.350 0.000 0.000 0.267 47 T C 1.990 176.433 174.700 -0.427 0.000 1.039 47 T CA 1.119 63.090 62.100 -0.215 0.000 1.142 47 T CB -0.067 68.745 68.868 -0.093 0.000 0.866 47 T HN 0.178 nan 8.240 nan 0.000 0.444 48 K N 0.796 120.835 120.400 -0.600 0.000 2.103 48 K HA -0.015 4.305 4.320 0.000 0.000 0.204 48 K C 2.456 178.406 176.600 -1.085 0.000 1.052 48 K CA 0.960 56.591 56.287 -1.093 0.000 0.945 48 K CB -0.372 31.347 32.500 -1.302 0.000 0.722 48 K HN 0.270 nan 8.250 nan 0.000 0.443 49 Q N 1.047 120.496 119.800 -0.585 0.000 2.061 49 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 49 Q C 1.804 177.745 176.000 -0.099 0.000 0.984 49 Q CA 2.214 57.931 55.803 -0.143 0.000 0.846 49 Q CB -0.332 28.323 28.738 -0.137 0.000 0.902 49 Q HN 0.260 nan 8.270 nan 0.000 0.421 50 A N -0.546 122.095 122.820 -0.299 0.000 1.855 50 A HA -0.191 4.129 4.320 0.000 0.000 0.215 50 A C 2.027 179.443 177.584 -0.281 0.000 1.191 50 A CA 1.729 53.599 52.037 -0.279 0.000 0.613 50 A CB -1.238 17.677 19.000 -0.141 0.000 0.829 50 A HN 0.796 nan 8.150 nan 0.000 0.442 51 H N -2.449 116.422 119.070 -0.332 0.000 2.387 51 H HA -0.209 4.347 4.556 0.000 0.000 0.299 51 H C 1.780 177.183 175.328 0.126 0.000 1.099 51 H CA 1.984 57.899 56.048 -0.222 0.000 1.315 51 H CB -0.214 29.265 29.762 -0.472 0.000 1.380 51 H HN 0.592 nan 8.280 nan 0.000 0.513 52 W N 0.983 122.357 121.300 0.124 0.000 2.418 52 W HA 0.010 4.670 4.660 0.000 0.000 0.292 52 W C 1.109 177.680 176.519 0.086 0.000 1.213 52 W CA 0.523 57.926 57.345 0.097 0.000 1.283 52 W CB -0.467 29.070 29.460 0.128 0.000 1.119 52 W HN 0.384 nan 8.180 nan 0.000 0.542 53 N N 0.318 119.191 118.700 0.287 0.000 2.276 53 N HA 0.063 4.803 4.740 0.000 0.000 0.212 53 N C 0.372 175.995 175.510 0.188 0.000 1.127 53 N CA 0.228 53.420 53.050 0.236 0.000 0.834 53 N CB 0.037 38.682 38.487 0.264 0.000 1.014 53 N HN 0.217 nan 8.380 nan 0.000 0.491 54 M N 0.220 119.880 119.600 0.099 0.000 2.528 54 M HA 0.566 5.046 4.480 0.000 0.000 0.318 54 M C -0.319 176.104 176.300 0.205 0.000 1.195 54 M CA -0.670 54.741 55.300 0.184 0.000 1.000 54 M CB 1.882 34.546 32.600 0.107 0.000 1.615 54 M HN -0.113 nan 8.290 nan 0.000 0.469 55 R N 0.483 121.090 120.500 0.178 0.000 2.664 55 R HA 0.916 5.256 4.340 0.000 0.000 0.266 55 R C -0.652 175.688 176.300 0.068 0.000 1.046 55 R CA -0.584 55.498 56.100 -0.031 0.000 0.885 55 R CB 1.113 31.322 30.300 -0.152 0.000 1.254 55 R HN 1.286 nan 8.270 nan 0.000 0.465 56 G N 0.283 109.097 108.800 0.023 0.000 2.331 56 G HA2 0.331 4.292 3.960 0.000 0.000 0.479 56 G HA3 0.331 4.292 3.960 0.000 0.000 0.479 56 G C -0.959 173.990 174.900 0.082 0.000 1.262 56 G CA -0.480 44.650 45.100 0.050 0.000 1.029 56 G HN 0.998 nan 8.290 nan 0.000 0.487 57 A N -0.174 122.683 122.820 0.062 0.000 2.565 57 A HA 0.468 4.788 4.320 0.000 0.000 0.237 57 A C 1.340 178.964 177.584 0.068 0.000 1.053 57 A CA 1.812 53.880 52.037 0.053 0.000 0.755 57 A CB -0.259 18.760 19.000 0.031 0.000 0.980 57 A HN 2.561 nan 8.150 nan 0.000 0.506 58 N N 0.095 118.828 118.700 0.054 0.000 2.776 58 N HA -0.240 4.500 4.740 0.000 0.000 0.250 58 N C 0.064 175.600 175.510 0.044 0.000 1.112 58 N CA 1.462 54.526 53.050 0.024 0.000 0.733 58 N CB -1.895 36.583 38.487 -0.014 0.000 1.097 58 N HN 0.803 nan 8.380 nan 0.000 0.558 59 F N 0.738 120.666 119.950 -0.037 0.000 2.026 59 F HA -0.109 4.418 4.527 0.000 0.000 0.296 59 F C 2.132 177.906 175.800 -0.043 0.000 1.133 59 F CA 2.030 60.004 58.000 -0.043 0.000 1.188 59 F CB -0.726 38.235 39.000 -0.065 0.000 0.968 59 F HN 0.188 nan 8.300 nan 0.000 0.476 60 I N 1.100 121.509 120.570 -0.268 0.000 2.163 60 I HA -0.231 3.939 4.170 0.000 0.000 0.243 60 I C 2.429 178.353 176.117 -0.321 0.000 1.085 60 I CA 1.876 62.922 61.300 -0.424 0.000 1.347 60 I CB -1.251 36.703 38.000 -0.077 0.000 1.044 60 I HN 0.270 nan 8.210 nan 0.000 0.408 61 A N -0.581 122.114 122.820 -0.209 0.000 1.902 61 A HA -0.144 4.176 4.320 0.000 0.000 0.217 61 A C 2.382 179.815 177.584 -0.252 0.000 1.181 61 A CA 2.133 54.050 52.037 -0.199 0.000 0.623 61 A CB -1.229 17.672 19.000 -0.166 0.000 0.818 61 A HN 0.335 nan 8.150 nan 0.000 0.443 62 V N -0.552 119.211 119.914 -0.252 0.000 2.358 62 V HA -0.262 3.858 4.120 0.000 0.000 0.246 62 V C 2.453 178.374 176.094 -0.288 0.000 1.047 62 V CA 2.446 64.592 62.300 -0.257 0.000 1.035 62 V CB -1.015 30.709 31.823 -0.164 0.000 0.658 62 V HN 0.862 nan 8.190 nan 0.000 0.452 63 H N 0.659 119.426 119.070 -0.504 0.000 2.319 63 H HA -0.199 4.357 4.556 0.000 0.000 0.299 63 H C 2.286 177.477 175.328 -0.227 0.000 1.092 63 H CA 2.432 58.183 56.048 -0.494 0.000 1.302 63 H CB 0.013 29.113 29.762 -1.102 0.000 1.373 63 H HN 0.512 nan 8.280 nan 0.000 0.497 64 E N -0.275 119.785 120.200 -0.234 0.000 2.106 64 E HA -0.169 4.181 4.350 0.000 0.000 0.192 64 E C 2.354 178.759 176.600 -0.326 0.000 0.984 64 E CA 0.958 57.223 56.400 -0.225 0.000 0.806 64 E CB -0.103 29.510 29.700 -0.145 0.000 0.750 64 E HN 0.553 nan 8.360 nan 0.000 0.458 65 M N 0.752 120.113 119.600 -0.397 0.000 2.108 65 M HA -0.199 4.281 4.480 0.000 0.000 0.261 65 M C 1.973 177.688 176.300 -0.974 0.000 1.066 65 M CA 1.503 56.446 55.300 -0.594 0.000 1.107 65 M CB -0.006 32.246 32.600 -0.580 0.000 1.356 65 M HN 0.119 nan 8.290 nan 0.000 0.406 66 L N 0.094 120.843 121.223 -0.791 0.000 2.083 66 L HA -0.227 4.113 4.340 0.000 0.000 0.209 66 L C 2.097 178.599 176.870 -0.614 0.000 1.083 66 L CA 1.631 56.026 54.840 -0.742 0.000 0.752 66 L CB -0.905 40.890 42.059 -0.440 0.000 0.899 66 L HN 0.402 nan 8.230 nan 0.000 0.433 67 D N 0.136 120.179 120.400 -0.595 0.000 2.117 67 D HA -0.160 4.480 4.640 0.000 0.000 0.197 67 D C 2.169 178.273 176.300 -0.326 0.000 0.987 67 D CA 1.435 55.116 54.000 -0.532 0.000 0.829 67 D CB -0.061 40.494 40.800 -0.409 0.000 0.961 67 D HN 0.196 nan 8.370 nan 0.000 0.460 68 G N -0.727 107.888 108.800 -0.308 0.000 2.422 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 68 G C 1.328 176.183 174.900 -0.074 0.000 1.146 68 G CA 0.501 45.505 45.100 -0.161 0.000 0.769 68 G HN 0.220 nan 8.290 nan 0.000 0.547 69 F N 1.053 120.750 119.950 -0.422 0.000 2.134 69 F HA 0.030 4.557 4.527 0.000 0.000 0.299 69 F C 2.657 178.319 175.800 -0.230 0.000 1.097 69 F CA 0.793 58.426 58.000 -0.611 0.000 1.264 69 F CB -0.780 37.828 39.000 -0.654 0.000 1.001 69 F HN 0.079 nan 8.300 nan 0.000 0.479 70 R N 0.596 121.082 120.500 -0.024 0.000 2.091 70 R HA -0.145 4.196 4.340 0.000 0.000 0.238 70 R C 1.991 178.290 176.300 -0.001 0.000 1.136 70 R CA 1.971 58.039 56.100 -0.053 0.000 0.959 70 R CB -0.946 29.236 30.300 -0.197 0.000 0.856 70 R HN 0.214 nan 8.270 nan 0.000 0.437 71 T N 0.875 115.421 114.554 -0.013 0.000 2.746 71 T HA -0.098 4.252 4.350 0.000 0.000 0.267 71 T C 1.817 176.554 174.700 0.063 0.000 1.039 71 T CA 1.610 63.718 62.100 0.013 0.000 1.142 71 T CB -0.300 68.565 68.868 -0.004 0.000 0.866 71 T HN 0.437 nan 8.240 nan 0.000 0.444 72 A N 1.076 123.978 122.820 0.136 0.000 1.898 72 A HA 0.045 4.365 4.320 0.000 0.000 0.216 72 A C 2.306 180.050 177.584 0.266 0.000 1.181 72 A CA 1.093 53.256 52.037 0.209 0.000 0.620 72 A CB -0.793 18.504 19.000 0.495 0.000 0.819 72 A HN 0.466 nan 8.150 nan 0.000 0.442 73 L N 0.090 121.505 121.223 0.321 0.000 2.046 73 L HA -0.182 4.158 4.340 0.000 0.000 0.208 73 L C 2.647 179.691 176.870 0.290 0.000 1.077 73 L CA 1.719 56.782 54.840 0.372 0.000 0.747 73 L CB -0.659 41.524 42.059 0.206 0.000 0.896 73 L HN 0.683 nan 8.230 nan 0.000 0.432 74 I N -2.658 118.001 120.570 0.147 0.000 2.493 74 I HA -0.205 3.965 4.170 0.000 0.000 0.254 74 I C 1.706 177.855 176.117 0.053 0.000 1.160 74 I CA 1.450 62.806 61.300 0.093 0.000 1.445 74 I CB -0.476 37.553 38.000 0.048 0.000 1.086 74 I HN 0.166 nan 8.210 nan 0.000 0.433 75 D N 0.954 121.361 120.400 0.012 0.000 2.117 75 D HA -0.153 4.487 4.640 0.000 0.000 0.198 75 D C 2.202 178.445 176.300 -0.096 0.000 0.982 75 D CA 1.309 55.264 54.000 -0.075 0.000 0.828 75 D CB -0.378 40.331 40.800 -0.151 0.000 0.967 75 D HN 0.493 nan 8.370 nan 0.000 0.464 76 H N 0.393 119.495 119.070 0.053 0.000 2.326 76 H HA -0.056 4.500 4.556 0.000 0.000 0.301 76 H C 2.351 177.590 175.328 -0.149 0.000 1.081 76 H CA 1.069 57.101 56.048 -0.027 0.000 1.334 76 H CB -0.391 29.403 29.762 0.053 0.000 1.385 76 H HN 0.192 nan 8.280 nan 0.000 0.504 77 L N 0.113 121.345 121.223 0.015 0.000 2.131 77 L HA -0.043 4.298 4.340 0.000 0.000 0.210 77 L C 1.622 178.458 176.870 -0.055 0.000 1.092 77 L CA 1.770 56.553 54.840 -0.094 0.000 0.759 77 L CB -0.459 41.615 42.059 0.026 0.000 0.903 77 L HN -0.151 nan 8.230 nan 0.000 0.435 78 D N 0.283 120.671 120.400 -0.020 0.000 2.117 78 D HA -0.133 4.507 4.640 0.000 0.000 0.198 78 D C 2.194 178.472 176.300 -0.036 0.000 0.982 78 D CA 1.872 55.859 54.000 -0.023 0.000 0.828 78 D CB -0.324 40.467 40.800 -0.015 0.000 0.967 78 D HN 0.427 nan 8.370 nan 0.000 0.464 79 T N 0.632 115.163 114.554 -0.039 0.000 2.746 79 T HA -0.113 4.237 4.350 0.000 0.000 0.267 79 T C 2.110 176.776 174.700 -0.056 0.000 1.039 79 T CA 0.968 63.045 62.100 -0.039 0.000 1.142 79 T CB -0.127 68.729 68.868 -0.020 0.000 0.866 79 T HN 0.159 nan 8.240 nan 0.000 0.444 80 M N 0.889 120.435 119.600 -0.090 0.000 2.132 80 M HA -0.016 4.464 4.480 0.000 0.000 0.263 80 M C 2.880 179.131 176.300 -0.082 0.000 1.065 80 M CA 1.522 56.753 55.300 -0.114 0.000 1.122 80 M CB -0.513 31.967 32.600 -0.201 0.000 1.365 80 M HN 0.300 nan 8.290 nan 0.000 0.411 81 A N 0.564 123.343 122.820 -0.069 0.000 1.877 81 A HA -0.189 4.131 4.320 0.000 0.000 0.216 81 A C 1.922 179.483 177.584 -0.038 0.000 1.186 81 A CA 1.843 53.852 52.037 -0.046 0.000 0.620 81 A CB -0.746 18.233 19.000 -0.033 0.000 0.822 81 A HN 0.542 nan 8.150 nan 0.000 0.443 82 E N -1.026 119.152 120.200 -0.037 0.000 2.077 82 E HA -0.235 4.115 4.350 0.000 0.000 0.193 82 E C 2.283 178.861 176.600 -0.036 0.000 0.989 82 E CA 1.312 57.693 56.400 -0.032 0.000 0.800 82 E CB -0.137 29.546 29.700 -0.029 0.000 0.746 82 E HN 0.471 nan 8.360 nan 0.000 0.452 83 R N 1.157 121.632 120.500 -0.042 0.000 2.081 83 R HA -0.085 4.255 4.340 0.000 0.000 0.235 83 R C 2.020 178.295 176.300 -0.042 0.000 1.131 83 R CA 1.586 57.660 56.100 -0.043 0.000 0.960 83 R CB -0.647 29.624 30.300 -0.048 0.000 0.856 83 R HN 0.155 nan 8.270 nan 0.000 0.436 84 A N 0.084 122.879 122.820 -0.042 0.000 1.908 84 A HA -0.139 4.181 4.320 0.000 0.000 0.218 84 A C 2.236 179.800 177.584 -0.032 0.000 1.181 84 A CA 2.025 54.040 52.037 -0.037 0.000 0.627 84 A CB -0.959 18.019 19.000 -0.036 0.000 0.818 84 A HN 0.309 nan 8.150 nan 0.000 0.445 85 V N -2.688 117.208 119.914 -0.031 0.000 2.667 85 V HA -0.218 3.902 4.120 0.000 0.000 0.252 85 V C 2.074 178.146 176.094 -0.036 0.000 1.065 85 V CA 1.998 64.281 62.300 -0.028 0.000 1.083 85 V CB -1.187 30.623 31.823 -0.022 0.000 0.692 85 V HN 0.569 nan 8.190 nan 0.000 0.468 86 Q N 0.465 120.242 119.800 -0.039 0.000 2.170 86 Q HA 0.058 4.399 4.340 0.000 0.000 0.203 86 Q C 1.948 177.914 176.000 -0.056 0.000 0.976 86 Q CA 1.659 57.434 55.803 -0.048 0.000 0.858 86 Q CB -0.267 28.445 28.738 -0.044 0.000 0.907 86 Q HN 0.628 nan 8.270 nan 0.000 0.433 87 L N -0.826 120.369 121.223 -0.048 0.000 2.627 87 L HA 0.178 4.518 4.340 0.000 0.000 0.232 87 L C 0.942 177.786 176.870 -0.044 0.000 1.150 87 L CA 0.312 55.123 54.840 -0.047 0.000 0.917 87 L CB -0.058 41.978 42.059 -0.038 0.000 1.104 87 L HN 0.406 nan 8.230 nan 0.000 0.445 88 G N -0.307 108.466 108.800 -0.045 0.000 2.157 88 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 88 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 88 G C 0.484 175.374 174.900 -0.017 0.000 0.979 88 G CA -0.134 44.946 45.100 -0.033 0.000 0.650 88 G HN 0.522 nan 8.290 nan 0.000 0.529 89 G N -1.419 107.369 108.800 -0.019 0.000 2.537 89 G HA2 0.666 4.626 3.960 0.000 0.000 0.297 89 G HA3 0.666 4.626 3.960 0.000 0.000 0.297 89 G C -0.405 174.489 174.900 -0.011 0.000 1.310 89 G CA -0.075 45.017 45.100 -0.013 0.000 1.027 89 G HN 0.914 nan 8.290 nan 0.000 0.505 90 V N 0.671 120.581 119.914 -0.008 0.000 2.384 90 V HA 0.582 4.702 4.120 0.000 0.000 0.287 90 V C 0.627 176.716 176.094 -0.008 0.000 1.020 90 V CA -0.801 61.495 62.300 -0.005 0.000 0.850 90 V CB 0.943 32.765 31.823 -0.001 0.000 0.987 90 V HN 1.009 nan 8.190 nan 0.000 0.436 91 A N 6.606 129.420 122.820 -0.010 0.000 2.409 91 A HA 0.696 5.016 4.320 0.000 0.000 0.262 91 A C -0.436 177.145 177.584 -0.005 0.000 1.113 91 A CA -0.146 51.884 52.037 -0.012 0.000 0.790 91 A CB 0.062 19.053 19.000 -0.015 0.000 1.046 91 A HN 0.817 nan 8.150 nan 0.000 0.496 92 L N 2.947 124.168 121.223 -0.003 0.000 2.298 92 L HA 0.605 4.945 4.340 0.000 0.000 0.284 92 L C 0.896 177.770 176.870 0.007 0.000 1.013 92 L CA -0.154 54.688 54.840 0.003 0.000 0.824 92 L CB 1.916 43.977 42.059 0.004 0.000 1.221 92 L HN 0.882 nan 8.230 nan 0.000 0.418 93 G N 0.670 109.476 108.800 0.011 0.000 4.658 93 G HA2 0.108 4.068 3.960 0.000 0.000 0.279 93 G HA3 0.108 4.068 3.960 0.000 0.000 0.279 93 G C 0.232 175.144 174.900 0.020 0.000 0.997 93 G CA -0.031 45.079 45.100 0.016 0.000 0.765 93 G HN 0.512 nan 8.290 nan 0.000 0.442 94 T N -2.755 111.810 114.554 0.018 0.000 2.882 94 T HA 0.353 4.703 4.350 0.000 0.000 0.287 94 T C 1.592 176.306 174.700 0.023 0.000 1.014 94 T CA 0.441 62.553 62.100 0.020 0.000 1.049 94 T CB 1.615 70.494 68.868 0.017 0.000 1.001 94 T HN -0.132 nan 8.240 nan 0.000 0.525 95 T N 1.613 116.183 114.554 0.026 0.000 2.759 95 T HA -0.156 4.194 4.350 0.000 0.000 0.269 95 T C 2.026 176.742 174.700 0.026 0.000 1.042 95 T CA 1.750 63.867 62.100 0.029 0.000 1.140 95 T CB -0.353 68.534 68.868 0.031 0.000 0.864 95 T HN 0.652 nan 8.240 nan 0.000 0.455 96 Q N 0.410 120.224 119.800 0.023 0.000 2.079 96 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 96 Q C 2.525 178.537 176.000 0.020 0.000 0.974 96 Q CA 0.931 56.746 55.803 0.021 0.000 0.840 96 Q CB -0.705 28.044 28.738 0.018 0.000 0.898 96 Q HN 0.345 nan 8.270 nan 0.000 0.430 97 V N 0.314 120.240 119.914 0.019 0.000 2.307 97 V HA -0.221 3.899 4.120 0.000 0.000 0.245 97 V C 2.012 178.118 176.094 0.021 0.000 1.045 97 V CA 1.543 63.854 62.300 0.018 0.000 1.024 97 V CB -0.457 31.375 31.823 0.016 0.000 0.651 97 V HN 0.329 nan 8.190 nan 0.000 0.449 98 I N 0.595 121.179 120.570 0.024 0.000 2.179 98 I HA -0.260 3.910 4.170 0.000 0.000 0.242 98 I C 2.521 178.654 176.117 0.027 0.000 1.088 98 I CA 1.887 63.203 61.300 0.027 0.000 1.357 98 I CB -0.598 37.420 38.000 0.029 0.000 1.051 98 I HN 0.417 nan 8.210 nan 0.000 0.409 99 N N 0.350 119.067 118.700 0.028 0.000 2.166 99 N HA -0.226 4.514 4.740 0.000 0.000 0.186 99 N C 2.000 177.525 175.510 0.025 0.000 1.019 99 N CA 1.831 54.898 53.050 0.029 0.000 0.856 99 N CB 0.054 38.559 38.487 0.030 0.000 0.993 99 N HN 0.288 nan 8.380 nan 0.000 0.426 100 S N 0.071 115.785 115.700 0.022 0.000 2.387 100 S HA 0.007 4.477 4.470 0.000 0.000 0.226 100 S C 1.539 176.150 174.600 0.018 0.000 1.026 100 S CA 0.931 59.143 58.200 0.019 0.000 0.972 100 S CB 0.064 63.274 63.200 0.017 0.000 0.814 100 S HN 0.361 nan 8.310 nan 0.000 0.477 101 K N 0.454 120.866 120.400 0.019 0.000 2.373 101 K HA 0.169 4.489 4.320 0.000 0.000 0.200 101 K C 0.450 177.062 176.600 0.020 0.000 1.054 101 K CA -0.040 56.258 56.287 0.018 0.000 1.065 101 K CB 0.510 33.020 32.500 0.017 0.000 0.886 101 K HN 0.223 nan 8.250 nan 0.000 0.546 102 T N 2.902 117.469 114.554 0.023 0.000 2.928 102 T HA 0.050 4.401 4.350 0.000 0.000 0.305 102 T C -1.590 173.122 174.700 0.020 0.000 1.035 102 T CA -1.263 60.851 62.100 0.023 0.000 1.145 102 T CB 0.716 69.598 68.868 0.024 0.000 0.963 102 T HN 0.048 nan 8.240 nan 0.000 0.545 103 P HA 0.190 nan 4.420 nan 0.000 0.255 103 P C -0.076 177.233 177.300 0.016 0.000 1.248 103 P CA 0.135 63.244 63.100 0.015 0.000 0.807 103 P CB 0.195 31.902 31.700 0.012 0.000 1.150 104 L N 0.668 121.901 121.223 0.018 0.000 2.292 104 L HA 0.317 4.657 4.340 0.000 0.000 0.284 104 L C 0.938 177.834 176.870 0.043 0.000 1.065 104 L CA -0.809 54.048 54.840 0.028 0.000 0.806 104 L CB 0.921 42.993 42.059 0.021 0.000 1.175 104 L HN -0.146 nan 8.230 nan 0.000 0.431 105 K N 2.131 122.559 120.400 0.046 0.000 2.448 105 K HA 0.039 4.359 4.320 0.000 0.000 0.278 105 K C 0.263 176.904 176.600 0.069 0.000 1.009 105 K CA -0.130 56.183 56.287 0.043 0.000 0.995 105 K CB 0.791 33.307 32.500 0.026 0.000 0.917 105 K HN 0.570 nan 8.250 nan 0.000 0.481 106 S N 3.323 119.059 115.700 0.060 0.000 2.702 106 S HA -0.158 4.312 4.470 0.000 0.000 0.314 106 S C -0.637 174.023 174.600 0.101 0.000 1.244 106 S CA -0.033 58.217 58.200 0.083 0.000 1.058 106 S CB -0.137 63.095 63.200 0.055 0.000 0.783 106 S HN 0.427 nan 8.310 nan 0.000 0.503 107 Y N 7.436 127.757 120.300 0.035 0.000 2.442 107 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 107 Y C -1.600 174.322 175.900 0.037 0.000 1.129 107 Y CA -1.894 56.231 58.100 0.042 0.000 1.365 107 Y CB 0.525 39.022 38.460 0.062 0.000 1.233 107 Y HN 0.510 nan 8.280 nan 0.000 0.529 108 P HA -0.013 nan 4.420 nan 0.000 0.267 108 P C -0.050 177.226 177.300 -0.039 0.000 1.209 108 P CA 0.436 63.404 63.100 -0.221 0.000 0.763 108 P CB 0.911 32.402 31.700 -0.349 0.000 0.816 109 L N 2.038 123.280 121.223 0.032 0.000 2.592 109 L HA 0.040 4.380 4.340 0.000 0.000 0.227 109 L C 1.140 178.027 176.870 0.027 0.000 1.127 109 L CA 0.526 55.421 54.840 0.091 0.000 0.884 109 L CB -0.355 41.763 42.059 0.098 0.000 1.065 109 L HN 0.374 nan 8.230 nan 0.000 0.457 110 D N 0.329 120.706 120.400 -0.039 0.000 2.440 110 D HA 0.107 4.747 4.640 0.000 0.000 0.216 110 D C 0.485 176.694 176.300 -0.152 0.000 1.150 110 D CA -0.235 53.737 54.000 -0.047 0.000 0.832 110 D CB -0.146 40.659 40.800 0.008 0.000 0.992 110 D HN 0.334 nan 8.370 nan 0.000 0.502 111 I N -2.824 117.566 120.570 -0.300 0.000 2.577 111 I HA 0.474 4.645 4.170 0.000 0.000 0.305 111 I C 0.248 176.055 176.117 -0.518 0.000 0.986 111 I CA -0.754 60.334 61.300 -0.353 0.000 1.189 111 I CB 1.660 39.392 38.000 -0.446 0.000 1.355 111 I HN -0.226 nan 8.210 nan 0.000 0.476 112 H N 1.897 121.009 119.070 0.070 0.000 2.998 112 H HA 0.165 4.721 4.556 0.000 0.000 0.223 112 H C 0.044 175.525 175.328 0.255 0.000 0.906 112 H CA -0.220 55.975 56.048 0.246 0.000 1.014 112 H CB 0.201 30.041 29.762 0.131 0.000 1.389 112 H HN 0.685 nan 8.280 nan 0.000 0.467 113 N N 1.808 120.646 118.700 0.230 0.000 2.412 113 N HA -0.060 4.680 4.740 0.000 0.000 0.258 113 N C 1.457 177.111 175.510 0.239 0.000 1.236 113 N CA 0.068 53.226 53.050 0.180 0.000 0.882 113 N CB 1.152 39.696 38.487 0.095 0.000 1.066 113 N HN -0.140 nan 8.380 nan 0.000 0.465 114 V N 2.552 122.599 119.914 0.222 0.000 2.317 114 V HA -0.307 3.813 4.120 0.000 0.000 0.251 114 V C 2.175 178.370 176.094 0.168 0.000 1.065 114 V CA 1.683 64.114 62.300 0.218 0.000 1.049 114 V CB -0.575 31.343 31.823 0.158 0.000 0.651 114 V HN 0.754 nan 8.190 nan 0.000 0.450 115 Q N -0.611 119.255 119.800 0.110 0.000 2.170 115 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 115 Q C 2.031 178.070 176.000 0.064 0.000 0.976 115 Q CA 1.516 57.363 55.803 0.073 0.000 0.858 115 Q CB -0.492 28.275 28.738 0.048 0.000 0.907 115 Q HN 0.667 nan 8.270 nan 0.000 0.433 116 D N -0.363 120.065 120.400 0.046 0.000 2.097 116 D HA -0.107 4.533 4.640 0.000 0.000 0.197 116 D C 1.859 178.145 176.300 -0.024 0.000 0.984 116 D CA 1.025 55.009 54.000 -0.028 0.000 0.826 116 D CB -0.283 40.456 40.800 -0.102 0.000 0.973 116 D HN 0.427 nan 8.370 nan 0.000 0.460 117 H N 0.203 119.327 119.070 0.091 0.000 2.353 117 H HA 0.029 4.585 4.556 0.000 0.000 0.300 117 H C 2.245 177.661 175.328 0.147 0.000 1.090 117 H CA 0.724 56.871 56.048 0.165 0.000 1.327 117 H CB -0.069 29.803 29.762 0.184 0.000 1.383 117 H HN 0.030 nan 8.280 nan 0.000 0.508 118 L N 0.333 121.680 121.223 0.207 0.000 2.079 118 L HA -0.215 4.125 4.340 0.000 0.000 0.210 118 L C 2.185 179.122 176.870 0.111 0.000 1.081 118 L CA 1.419 56.334 54.840 0.126 0.000 0.752 118 L CB -0.237 41.866 42.059 0.073 0.000 0.896 118 L HN 0.240 nan 8.230 nan 0.000 0.433 119 K N -0.533 119.920 120.400 0.090 0.000 2.057 119 K HA -0.144 4.176 4.320 0.000 0.000 0.206 119 K C 2.121 178.771 176.600 0.084 0.000 1.050 119 K CA 1.037 57.365 56.287 0.068 0.000 0.935 119 K CB -0.011 32.508 32.500 0.032 0.000 0.715 119 K HN 0.190 nan 8.250 nan 0.000 0.439 120 E N 0.910 121.163 120.200 0.090 0.000 2.072 120 E HA -0.143 4.207 4.350 0.000 0.000 0.191 120 E C 2.119 178.882 176.600 0.271 0.000 0.985 120 E CA 0.965 57.427 56.400 0.104 0.000 0.801 120 E CB -0.144 29.523 29.700 -0.055 0.000 0.750 120 E HN 0.301 nan 8.360 nan 0.000 0.452 121 L N 0.509 121.931 121.223 0.331 0.000 2.056 121 L HA -0.129 4.211 4.340 0.000 0.000 0.207 121 L C 2.562 179.621 176.870 0.316 0.000 1.078 121 L CA 1.029 56.084 54.840 0.358 0.000 0.749 121 L CB -0.527 41.683 42.059 0.251 0.000 0.901 121 L HN 0.058 nan 8.230 nan 0.000 0.433 122 A N -0.023 122.909 122.820 0.187 0.000 1.908 122 A HA -0.260 4.060 4.320 0.000 0.000 0.218 122 A C 1.925 179.611 177.584 0.169 0.000 1.181 122 A CA 2.137 54.267 52.037 0.154 0.000 0.627 122 A CB -0.567 18.494 19.000 0.102 0.000 0.818 122 A HN 0.358 nan 8.150 nan 0.000 0.445 123 D N -0.625 119.861 120.400 0.143 0.000 2.117 123 D HA -0.122 4.518 4.640 0.000 0.000 0.197 123 D C 2.243 178.613 176.300 0.116 0.000 0.987 123 D CA 1.291 55.356 54.000 0.109 0.000 0.829 123 D CB -0.299 40.549 40.800 0.081 0.000 0.961 123 D HN 0.480 nan 8.370 nan 0.000 0.460 124 R N -0.773 119.821 120.500 0.157 0.000 2.090 124 R HA -0.063 4.277 4.340 0.000 0.000 0.228 124 R C 2.327 178.653 176.300 0.042 0.000 1.110 124 R CA 0.585 56.746 56.100 0.103 0.000 0.973 124 R CB -0.297 30.081 30.300 0.130 0.000 0.869 124 R HN 0.245 nan 8.270 nan 0.000 0.440 125 Y N 0.799 121.108 120.300 0.014 0.000 2.224 125 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 125 Y C 2.482 178.363 175.900 -0.032 0.000 1.146 125 Y CA 1.343 59.429 58.100 -0.024 0.000 1.182 125 Y CB -0.376 38.091 38.460 0.012 0.000 0.983 125 Y HN 0.116 nan 8.280 nan 0.000 0.524 126 A N 0.063 122.971 122.820 0.146 0.000 1.902 126 A HA -0.173 4.147 4.320 0.000 0.000 0.217 126 A C 2.166 179.765 177.584 0.026 0.000 1.181 126 A CA 1.699 53.782 52.037 0.078 0.000 0.623 126 A CB -0.823 18.223 19.000 0.078 0.000 0.818 126 A HN 0.347 nan 8.150 nan 0.000 0.443 127 I N 0.021 120.600 120.570 0.015 0.000 2.163 127 I HA -0.201 3.969 4.170 0.000 0.000 0.243 127 I C 2.535 178.632 176.117 -0.033 0.000 1.085 127 I CA 1.362 62.658 61.300 -0.005 0.000 1.347 127 I CB -1.392 36.604 38.000 -0.006 0.000 1.044 127 I HN 0.157 nan 8.210 nan 0.000 0.408 128 V N 1.201 121.062 119.914 -0.088 0.000 2.307 128 V HA -0.204 3.916 4.120 0.000 0.000 0.245 128 V C 2.822 178.854 176.094 -0.103 0.000 1.045 128 V CA 1.662 63.878 62.300 -0.141 0.000 1.024 128 V CB -1.175 30.434 31.823 -0.356 0.000 0.651 128 V HN 0.441 nan 8.190 nan 0.000 0.449 129 A N 0.705 123.468 122.820 -0.095 0.000 1.883 129 A HA -0.244 4.076 4.320 0.000 0.000 0.217 129 A C 2.065 179.630 177.584 -0.032 0.000 1.186 129 A CA 2.217 54.217 52.037 -0.062 0.000 0.624 129 A CB -0.738 18.247 19.000 -0.026 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.444 130 N N -0.055 118.635 118.700 -0.017 0.000 2.166 130 N HA -0.136 4.604 4.740 0.000 0.000 0.186 130 N C 1.441 176.946 175.510 -0.008 0.000 1.019 130 N CA 1.659 54.702 53.050 -0.010 0.000 0.856 130 N CB -0.495 37.991 38.487 -0.001 0.000 0.993 130 N HN 0.690 nan 8.380 nan 0.000 0.426 131 D N 0.118 120.516 120.400 -0.004 0.000 2.103 131 D HA -0.059 4.581 4.640 0.000 0.000 0.199 131 D C 1.871 178.180 176.300 0.014 0.000 0.978 131 D CA 0.437 54.441 54.000 0.006 0.000 0.829 131 D CB -0.023 40.785 40.800 0.013 0.000 0.981 131 D HN -0.053 nan 8.370 nan 0.000 0.464 132 V N 0.275 120.208 119.914 0.031 0.000 2.515 132 V HA -0.145 3.975 4.120 0.000 0.000 0.250 132 V C 2.418 178.512 176.094 -0.001 0.000 1.058 132 V CA 1.791 64.117 62.300 0.043 0.000 1.064 132 V CB -0.442 31.462 31.823 0.136 0.000 0.675 132 V HN 0.182 nan 8.190 nan 0.000 0.461 133 R N -0.294 120.196 120.500 -0.016 0.000 2.096 133 R HA -0.165 4.175 4.340 0.000 0.000 0.235 133 R C 2.358 178.643 176.300 -0.025 0.000 1.127 133 R CA 1.843 57.925 56.100 -0.031 0.000 0.968 133 R CB -0.139 30.139 30.300 -0.036 0.000 0.861 133 R HN 0.490 nan 8.270 nan 0.000 0.440 134 K N -0.408 119.982 120.400 -0.017 0.000 2.155 134 K HA -0.005 4.316 4.320 0.000 0.000 0.203 134 K C 2.002 178.593 176.600 -0.016 0.000 1.052 134 K CA 1.036 57.314 56.287 -0.015 0.000 0.948 134 K CB -0.018 32.475 32.500 -0.010 0.000 0.728 134 K HN 0.166 nan 8.250 nan 0.000 0.448 135 A N 1.569 124.380 122.820 -0.014 0.000 1.978 135 A HA -0.160 4.160 4.320 0.000 0.000 0.220 135 A C 2.064 179.632 177.584 -0.026 0.000 1.170 135 A CA 1.242 53.269 52.037 -0.017 0.000 0.636 135 A CB -0.667 18.324 19.000 -0.015 0.000 0.810 135 A HN 0.185 nan 8.150 nan 0.000 0.448 136 I N -0.252 120.299 120.570 -0.030 0.000 2.163 136 I HA -0.254 3.916 4.170 0.000 0.000 0.243 136 I C 2.638 178.737 176.117 -0.030 0.000 1.085 136 I CA 1.337 62.616 61.300 -0.035 0.000 1.347 136 I CB -0.647 37.329 38.000 -0.040 0.000 1.044 136 I HN 0.391 nan 8.210 nan 0.000 0.408 137 G N -0.073 108.711 108.800 -0.026 0.000 2.471 137 G HA2 -0.182 3.779 3.960 0.000 0.000 0.219 137 G HA3 -0.182 3.779 3.960 0.000 0.000 0.219 137 G C 1.500 176.388 174.900 -0.020 0.000 1.125 137 G CA 0.452 45.538 45.100 -0.023 0.000 0.775 137 G HN 0.422 nan 8.290 nan 0.000 0.548 138 E N -0.072 120.116 120.200 -0.020 0.000 2.400 138 E HA 0.312 4.662 4.350 0.000 0.000 0.195 138 E C 1.342 177.931 176.600 -0.020 0.000 1.012 138 E CA -0.059 56.330 56.400 -0.018 0.000 0.875 138 E CB 0.342 30.033 29.700 -0.016 0.000 0.859 138 E HN 0.306 nan 8.360 nan 0.000 0.498 139 A N 1.669 124.475 122.820 -0.024 0.000 2.410 139 A HA 0.056 4.376 4.320 0.000 0.000 0.292 139 A C 0.836 178.405 177.584 -0.024 0.000 1.232 139 A CA -0.202 51.819 52.037 -0.026 0.000 0.893 139 A CB 0.212 19.192 19.000 -0.033 0.000 1.131 139 A HN -0.071 nan 8.150 nan 0.000 0.530 140 K N 1.525 121.913 120.400 -0.021 0.000 2.217 140 K HA -0.083 4.237 4.320 0.000 0.000 0.202 140 K C 0.205 176.793 176.600 -0.021 0.000 1.051 140 K CA 0.779 57.054 56.287 -0.019 0.000 0.952 140 K CB -0.282 32.208 32.500 -0.017 0.000 0.736 140 K HN 0.846 nan 8.250 nan 0.000 0.453 141 D N 1.711 122.097 120.400 -0.023 0.000 2.339 141 D HA -0.006 4.634 4.640 0.000 0.000 0.256 141 D C 0.472 176.756 176.300 -0.027 0.000 1.214 141 D CA -0.018 53.967 54.000 -0.025 0.000 0.877 141 D CB 0.687 41.470 40.800 -0.028 0.000 1.111 141 D HN -0.084 nan 8.370 nan 0.000 0.478 142 D N 3.205 123.590 120.400 -0.024 0.000 2.116 142 D HA -0.178 4.462 4.640 0.000 0.000 0.193 142 D C 1.067 177.351 176.300 -0.027 0.000 0.998 142 D CA 1.061 55.046 54.000 -0.024 0.000 0.836 142 D CB 0.078 40.866 40.800 -0.021 0.000 0.951 142 D HN 0.556 nan 8.370 nan 0.000 0.449 143 D N 0.001 120.385 120.400 -0.027 0.000 2.117 143 D HA -0.097 4.543 4.640 0.000 0.000 0.197 143 D C 2.043 178.324 176.300 -0.033 0.000 0.987 143 D CA 1.147 55.130 54.000 -0.028 0.000 0.829 143 D CB -0.527 40.256 40.800 -0.028 0.000 0.961 143 D HN 0.172 nan 8.370 nan 0.000 0.460 144 T N 0.677 115.209 114.554 -0.037 0.000 2.746 144 T HA -0.098 4.252 4.350 0.000 0.000 0.267 144 T C 2.031 176.702 174.700 -0.047 0.000 1.039 144 T CA 1.464 63.538 62.100 -0.044 0.000 1.142 144 T CB -0.314 68.527 68.868 -0.044 0.000 0.866 144 T HN 0.197 nan 8.240 nan 0.000 0.444 145 A N 1.506 124.302 122.820 -0.040 0.000 1.940 145 A HA -0.190 4.130 4.320 0.000 0.000 0.219 145 A C 2.068 179.627 177.584 -0.043 0.000 1.176 145 A CA 2.209 54.222 52.037 -0.040 0.000 0.631 145 A CB -0.864 18.115 19.000 -0.034 0.000 0.814 145 A HN 0.554 nan 8.150 nan 0.000 0.446 146 D N -0.392 119.986 120.400 -0.037 0.000 2.097 146 D HA -0.113 4.527 4.640 0.000 0.000 0.195 146 D C 1.725 178.004 176.300 -0.036 0.000 0.989 146 D CA 1.421 55.401 54.000 -0.034 0.000 0.827 146 D CB -0.197 40.587 40.800 -0.026 0.000 0.966 146 D HN 0.476 nan 8.370 nan 0.000 0.456 147 I N 0.123 120.669 120.570 -0.039 0.000 2.163 147 I HA -0.253 3.917 4.170 0.000 0.000 0.243 147 I C 2.279 178.354 176.117 -0.071 0.000 1.085 147 I CA 0.796 62.072 61.300 -0.039 0.000 1.347 147 I CB -0.215 37.755 38.000 -0.050 0.000 1.044 147 I HN 0.147 nan 8.210 nan 0.000 0.408 148 L N -0.208 120.964 121.223 -0.086 0.000 2.131 148 L HA -0.185 4.155 4.340 0.000 0.000 0.210 148 L C 2.527 179.338 176.870 -0.100 0.000 1.092 148 L CA 1.304 56.081 54.840 -0.105 0.000 0.759 148 L CB -0.918 41.092 42.059 -0.083 0.000 0.903 148 L HN 0.275 nan 8.230 nan 0.000 0.435 149 T N -0.158 114.349 114.554 -0.079 0.000 2.777 149 T HA -0.095 4.255 4.350 0.000 0.000 0.266 149 T C 2.058 176.701 174.700 -0.095 0.000 1.040 149 T CA 1.203 63.257 62.100 -0.077 0.000 1.141 149 T CB -0.132 68.702 68.868 -0.057 0.000 0.868 149 T HN 0.434 nan 8.240 nan 0.000 0.444 150 A N 1.429 124.203 122.820 -0.075 0.000 1.933 150 A HA 0.196 4.516 4.320 0.000 0.000 0.218 150 A C 2.611 180.073 177.584 -0.203 0.000 1.175 150 A CA 1.738 53.747 52.037 -0.047 0.000 0.628 150 A CB -1.014 18.023 19.000 0.062 0.000 0.814 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 A N -0.882 121.710 122.820 -0.380 0.000 1.898 151 A HA -0.077 4.243 4.320 0.000 0.000 0.216 151 A C 2.483 179.853 177.584 -0.356 0.000 1.181 151 A CA 2.076 53.678 52.037 -0.726 0.000 0.620 151 A CB -0.961 17.764 19.000 -0.458 0.000 0.819 151 A HN 0.557 nan 8.150 nan 0.000 0.442 152 S N -0.643 114.937 115.700 -0.200 0.000 2.368 152 S HA -0.190 4.280 4.470 0.000 0.000 0.225 152 S C 2.187 176.666 174.600 -0.202 0.000 1.030 152 S CA 1.469 59.578 58.200 -0.151 0.000 0.999 152 S CB -0.359 62.779 63.200 -0.103 0.000 0.844 152 S HN 0.597 nan 8.310 nan 0.000 0.459 153 R N 0.505 120.884 120.500 -0.201 0.000 2.091 153 R HA -0.079 4.261 4.340 0.000 0.000 0.238 153 R C 1.983 178.092 176.300 -0.318 0.000 1.136 153 R CA 1.743 57.719 56.100 -0.205 0.000 0.959 153 R CB -0.400 29.813 30.300 -0.146 0.000 0.856 153 R HN 0.432 nan 8.270 nan 0.000 0.437 154 D N 0.273 120.424 120.400 -0.415 0.000 2.097 154 D HA -0.106 4.534 4.640 0.000 0.000 0.197 154 D C 1.949 177.566 176.300 -1.138 0.000 0.984 154 D CA 0.737 54.256 54.000 -0.803 0.000 0.826 154 D CB -0.074 40.352 40.800 -0.623 0.000 0.973 154 D HN 0.025 nan 8.370 nan 0.000 0.460 155 L N 1.218 122.057 121.223 -0.641 0.000 2.042 155 L HA -0.192 4.148 4.340 0.000 0.000 0.210 155 L C 1.734 178.460 176.870 -0.242 0.000 1.076 155 L CA 1.711 56.325 54.840 -0.377 0.000 0.749 155 L CB -0.916 41.007 42.059 -0.227 0.000 0.893 155 L HN 0.027 nan 8.230 nan 0.000 0.432 156 D N -0.633 119.630 120.400 -0.228 0.000 2.144 156 D HA -0.180 4.460 4.640 0.000 0.000 0.200 156 D C 2.175 178.422 176.300 -0.089 0.000 0.978 156 D CA 0.893 54.819 54.000 -0.123 0.000 0.833 156 D CB 0.047 40.771 40.800 -0.128 0.000 0.961 156 D HN 0.266 nan 8.370 nan 0.000 0.470 157 K N -0.185 120.082 120.400 -0.221 0.000 2.057 157 K HA -0.124 4.196 4.320 0.000 0.000 0.206 157 K C 1.886 178.440 176.600 -0.077 0.000 1.050 157 K CA 0.837 57.051 56.287 -0.122 0.000 0.935 157 K CB -0.087 32.233 32.500 -0.300 0.000 0.715 157 K HN -0.039 nan 8.250 nan 0.000 0.439 158 F N 1.380 121.107 119.950 -0.372 0.000 2.134 158 F HA -0.165 4.362 4.527 0.000 0.000 0.299 158 F C 2.225 177.851 175.800 -0.290 0.000 1.097 158 F CA 0.552 58.144 58.000 -0.680 0.000 1.264 158 F CB -1.250 37.084 39.000 -1.109 0.000 1.001 158 F HN 0.082 nan 8.300 nan 0.000 0.479 159 L N -0.397 120.874 121.223 0.080 0.000 2.042 159 L HA -0.212 4.128 4.340 0.000 0.000 0.210 159 L C 2.269 179.255 176.870 0.194 0.000 1.076 159 L CA 1.777 56.686 54.840 0.114 0.000 0.749 159 L CB -1.209 40.933 42.059 0.139 0.000 0.893 159 L HN 0.314 nan 8.230 nan 0.000 0.432 160 W N -0.339 120.984 121.300 0.038 0.000 2.355 160 W HA -0.251 4.409 4.660 0.000 0.000 0.309 160 W C 2.209 178.881 176.519 0.256 0.000 1.206 160 W CA 1.560 58.965 57.345 0.099 0.000 1.284 160 W CB -0.757 28.730 29.460 0.046 0.000 1.145 160 W HN 0.162 nan 8.180 nan 0.000 0.502 161 F N 0.731 120.597 119.950 -0.140 0.000 2.126 161 F HA -0.195 4.332 4.527 0.000 0.000 0.299 161 F C 2.368 178.084 175.800 -0.140 0.000 1.096 161 F CA 1.382 59.211 58.000 -0.284 0.000 1.255 161 F CB -1.413 37.605 39.000 0.030 0.000 0.997 161 F HN -0.077 nan 8.300 nan 0.000 0.479 162 I N -0.215 120.450 120.570 0.158 0.000 2.142 162 I HA -0.280 3.890 4.170 0.000 0.000 0.240 162 I C 2.249 178.381 176.117 0.025 0.000 1.078 162 I CA 1.410 62.737 61.300 0.045 0.000 1.343 162 I CB -0.514 37.467 38.000 -0.032 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.073 120.309 120.200 0.059 0.000 2.110 163 E HA -0.228 4.122 4.350 0.000 0.000 0.193 163 E C 2.258 178.878 176.600 0.033 0.000 0.988 163 E CA 1.446 57.885 56.400 0.066 0.000 0.804 163 E CB -0.211 29.559 29.700 0.117 0.000 0.745 163 E HN 0.548 nan 8.360 nan 0.000 0.458 164 C N 1.369 120.657 119.300 -0.019 0.000 2.437 164 C HA -0.017 4.443 4.460 0.000 0.000 0.283 164 C C 1.927 176.867 174.990 -0.084 0.000 1.424 164 C CA 0.204 59.178 59.018 -0.072 0.000 1.782 164 C CB -0.989 26.617 27.740 -0.224 0.000 1.833 164 C HN 0.398 nan 8.230 nan 0.000 0.532 165 N N 0.615 119.265 118.700 -0.082 0.000 2.353 165 N HA 0.199 4.939 4.740 0.000 0.000 0.185 165 N C 0.205 175.697 175.510 -0.030 0.000 1.098 165 N CA 0.353 53.357 53.050 -0.077 0.000 0.872 165 N CB 0.233 38.661 38.487 -0.099 0.000 0.970 165 N HN 0.515 nan 8.380 nan 0.000 0.467 166 I N 2.076 122.642 120.570 -0.008 0.000 2.416 166 I HA 0.031 4.201 4.170 0.000 0.000 0.288 166 I C 0.840 176.963 176.117 0.011 0.000 1.051 166 I CA -0.136 61.171 61.300 0.012 0.000 1.375 166 I CB 0.736 38.752 38.000 0.027 0.000 1.407 166 I HN -0.090 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.207 120.200 0.012 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.011 0.000 0.976 167 E CB 0.000 29.706 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440