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 2v4h_1_C DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN ANDRKGNTPL HLAADYDHLE DATA SEQUENCE IVEVLLKHGA DVNAHDNDGS TPLHLAALFG HLEIVEVLLK HGADVNAQDK DATA SEQUENCE FGKTAFDISI DNGNEDLAEI LQKLN 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.599 174.600 -0.001 0.000 1.055 12 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 12 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 13 D N 1.073 121.472 120.400 -0.002 0.000 2.336 13 D HA 0.004 4.644 4.640 -0.000 0.000 0.229 13 D C 1.506 177.803 176.300 -0.004 0.000 1.061 13 D CA -0.018 53.981 54.000 -0.002 0.000 0.875 13 D CB 0.003 40.802 40.800 -0.002 0.000 0.904 13 D HN 0.238 nan 8.370 nan 0.000 0.525 14 L N 1.129 122.348 121.223 -0.007 0.000 2.129 14 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 14 L C 2.453 179.317 176.870 -0.011 0.000 1.087 14 L CA 1.989 56.823 54.840 -0.011 0.000 0.757 14 L CB -1.234 40.816 42.059 -0.014 0.000 0.896 14 L HN 0.264 nan 8.230 nan 0.000 0.434 15 G N -1.206 107.591 108.800 -0.006 0.000 2.464 15 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 15 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 15 G C 1.814 176.717 174.900 0.005 0.000 1.138 15 G CA 0.242 45.342 45.100 -0.000 0.000 0.793 15 G HN 0.286 nan 8.290 nan 0.000 0.539 16 K N 0.338 120.740 120.400 0.003 0.000 2.097 16 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 16 K C 2.344 178.943 176.600 -0.000 0.000 1.050 16 K CA 0.809 57.098 56.287 0.005 0.000 0.938 16 K CB 0.014 32.515 32.500 0.003 0.000 0.718 16 K HN 0.051 nan 8.250 nan 0.000 0.442 17 K N 0.562 120.959 120.400 -0.006 0.000 2.155 17 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 17 K C 2.039 178.631 176.600 -0.013 0.000 1.052 17 K CA 0.588 56.868 56.287 -0.011 0.000 0.948 17 K CB -0.170 32.321 32.500 -0.014 0.000 0.728 17 K HN 0.143 nan 8.250 nan 0.000 0.448 18 L N 1.504 122.721 121.223 -0.010 0.000 2.109 18 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 18 L C 1.980 178.851 176.870 0.002 0.000 1.086 18 L CA 1.301 56.136 54.840 -0.009 0.000 0.760 18 L CB -0.554 41.500 42.059 -0.008 0.000 0.910 18 L HN 0.029 nan 8.230 nan 0.000 0.437 19 L N -0.405 120.825 121.223 0.012 0.000 2.013 19 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 19 L C 2.555 179.431 176.870 0.009 0.000 1.073 19 L CA 1.909 56.764 54.840 0.026 0.000 0.753 19 L CB -0.700 41.377 42.059 0.031 0.000 0.890 19 L HN 0.394 nan 8.230 nan 0.000 0.432 20 E N -0.082 120.112 120.200 -0.010 0.000 2.107 20 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 20 E C 2.334 178.902 176.600 -0.054 0.000 0.982 20 E CA 0.887 57.265 56.400 -0.036 0.000 0.809 20 E CB -0.150 29.529 29.700 -0.033 0.000 0.756 20 E HN 0.490 nan 8.360 nan 0.000 0.459 21 A N 2.101 124.896 122.820 -0.042 0.000 1.892 21 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 21 A C 2.470 180.013 177.584 -0.068 0.000 1.188 21 A CA 2.123 54.127 52.037 -0.056 0.000 0.631 21 A CB -0.802 18.174 19.000 -0.041 0.000 0.822 21 A HN 0.304 nan 8.150 nan 0.000 0.447 22 A N -0.833 121.972 122.820 -0.025 0.000 1.877 22 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 22 A C 2.300 179.913 177.584 0.048 0.000 1.186 22 A CA 1.734 53.783 52.037 0.020 0.000 0.620 22 A CB -0.557 18.481 19.000 0.063 0.000 0.822 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 R N -0.433 120.050 120.500 -0.029 0.000 2.083 23 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 23 R C 2.112 178.222 176.300 -0.317 0.000 1.137 23 R CA 1.570 57.524 56.100 -0.243 0.000 0.951 23 R CB -0.370 29.774 30.300 -0.260 0.000 0.851 23 R HN 0.452 nan 8.270 nan 0.000 0.434 24 A N -0.580 122.123 122.820 -0.195 0.000 2.208 24 A HA 0.170 4.490 4.320 -0.000 0.000 0.209 24 A C 1.208 178.652 177.584 -0.232 0.000 1.161 24 A CA 0.888 52.829 52.037 -0.159 0.000 0.782 24 A CB -0.062 18.862 19.000 -0.126 0.000 0.816 24 A HN 0.608 nan 8.150 nan 0.000 0.477 25 G N -0.819 107.716 108.800 -0.441 0.000 2.160 25 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 25 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 25 G C -0.062 174.599 174.900 -0.398 0.000 1.022 25 G CA 0.116 44.673 45.100 -0.905 0.000 0.741 25 G HN 0.434 nan 8.290 nan 0.000 0.508 26 Q N 0.496 120.158 119.800 -0.230 0.000 2.613 26 Q HA 0.207 4.547 4.340 -0.000 0.000 0.228 26 Q C 1.180 177.116 176.000 -0.107 0.000 1.318 26 Q CA 0.279 55.999 55.803 -0.137 0.000 0.907 26 Q CB 0.275 28.957 28.738 -0.095 0.000 1.593 26 Q HN 0.547 nan 8.270 nan 0.000 0.559 27 D N 1.362 121.697 120.400 -0.108 0.000 2.133 27 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 27 D C 0.740 177.016 176.300 -0.040 0.000 1.001 27 D CA 1.647 55.606 54.000 -0.068 0.000 0.844 27 D CB 0.417 41.183 40.800 -0.057 0.000 0.944 27 D HN 0.436 nan 8.370 nan 0.000 0.447 28 D N 0.024 120.401 120.400 -0.039 0.000 2.149 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 28 D C 1.950 178.235 176.300 -0.024 0.000 0.972 28 D CA 0.608 54.593 54.000 -0.024 0.000 0.835 28 D CB -0.264 40.522 40.800 -0.024 0.000 0.966 28 D HN 0.263 nan 8.370 nan 0.000 0.476 29 E N 0.842 121.022 120.200 -0.034 0.000 2.077 29 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 29 E C 2.464 179.047 176.600 -0.028 0.000 0.989 29 E CA 0.358 56.739 56.400 -0.031 0.000 0.800 29 E CB -0.512 29.166 29.700 -0.037 0.000 0.746 29 E HN 0.148 nan 8.360 nan 0.000 0.452 30 V N 1.739 121.636 119.914 -0.028 0.000 2.222 30 V HA -0.350 3.770 4.120 -0.000 0.000 0.252 30 V C 2.514 178.601 176.094 -0.013 0.000 1.060 30 V CA 2.438 64.728 62.300 -0.018 0.000 1.027 30 V CB -0.569 31.250 31.823 -0.007 0.000 0.644 30 V HN 0.135 nan 8.190 nan 0.000 0.448 31 R N -0.326 120.176 120.500 0.003 0.000 2.097 31 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 31 R C 2.098 178.393 176.300 -0.008 0.000 1.135 31 R CA 2.088 58.199 56.100 0.019 0.000 0.934 31 R CB -0.861 29.456 30.300 0.029 0.000 0.846 31 R HN 0.542 nan 8.270 nan 0.000 0.431 32 I N 0.310 120.873 120.570 -0.012 0.000 2.236 32 I HA -0.327 3.843 4.170 -0.000 0.000 0.249 32 I C 1.816 177.914 176.117 -0.030 0.000 1.102 32 I CA 1.359 62.648 61.300 -0.018 0.000 1.365 32 I CB -0.295 37.695 38.000 -0.017 0.000 1.051 32 I HN 0.136 nan 8.210 nan 0.000 0.420 33 L N -0.818 120.382 121.223 -0.038 0.000 2.341 33 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 33 L C 2.384 179.207 176.870 -0.078 0.000 1.115 33 L CA 0.351 55.163 54.840 -0.047 0.000 0.820 33 L CB -0.277 41.759 42.059 -0.038 0.000 0.944 33 L HN 0.211 nan 8.230 nan 0.000 0.452 34 M N -0.539 118.992 119.600 -0.115 0.000 2.254 34 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 34 M C 2.487 178.680 176.300 -0.178 0.000 1.066 34 M CA 1.404 56.564 55.300 -0.234 0.000 1.123 34 M CB -1.225 31.112 32.600 -0.439 0.000 1.388 34 M HN 0.260 nan 8.290 nan 0.000 0.425 35 A N 0.804 123.568 122.820 -0.092 0.000 1.968 35 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 35 A C 1.396 178.956 177.584 -0.040 0.000 1.169 35 A CA 1.301 53.309 52.037 -0.047 0.000 0.638 35 A CB -0.626 18.362 19.000 -0.019 0.000 0.812 35 A HN 0.522 nan 8.150 nan 0.000 0.446 36 N N -0.107 118.568 118.700 -0.043 0.000 2.327 36 N HA 0.328 5.068 4.740 -0.000 0.000 0.231 36 N C 0.790 176.276 175.510 -0.040 0.000 1.130 36 N CA 0.645 53.675 53.050 -0.033 0.000 0.845 36 N CB 0.119 38.591 38.487 -0.025 0.000 1.073 36 N HN 0.476 nan 8.380 nan 0.000 0.496 37 G N 0.040 108.804 108.800 -0.060 0.000 2.341 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.292 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.292 37 G C 0.253 175.122 174.900 -0.052 0.000 1.021 37 G CA 0.416 45.478 45.100 -0.063 0.000 0.905 37 G HN 0.634 nan 8.290 nan 0.000 0.508 38 A N -0.163 122.623 122.820 -0.055 0.000 2.388 38 A HA 0.528 4.848 4.320 -0.000 0.000 0.257 38 A C 0.598 178.158 177.584 -0.041 0.000 1.095 38 A CA 0.344 52.358 52.037 -0.038 0.000 0.791 38 A CB 0.486 19.467 19.000 -0.032 0.000 1.029 38 A HN 0.687 nan 8.150 nan 0.000 0.489 39 D N 2.060 122.448 120.400 -0.021 0.000 2.450 39 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 39 D C 0.886 177.183 176.300 -0.006 0.000 1.162 39 D CA 0.263 54.256 54.000 -0.011 0.000 0.879 39 D CB 1.011 41.813 40.800 0.003 0.000 1.163 39 D HN 0.201 nan 8.370 nan 0.000 0.472 40 V N 3.962 123.873 119.914 -0.005 0.000 3.383 40 V HA -0.119 4.001 4.120 -0.000 0.000 0.272 40 V C 0.638 176.750 176.094 0.029 0.000 1.181 40 V CA 1.194 63.501 62.300 0.010 0.000 1.171 40 V CB -0.710 31.129 31.823 0.027 0.000 0.800 40 V HN 0.467 nan 8.190 nan 0.000 0.515 41 N N 0.789 119.507 118.700 0.031 0.000 2.275 41 N HA 0.378 5.118 4.740 -0.000 0.000 0.236 41 N C 0.235 175.775 175.510 0.050 0.000 1.154 41 N CA 0.537 53.614 53.050 0.045 0.000 0.866 41 N CB 0.607 39.119 38.487 0.042 0.000 1.093 41 N HN 0.462 nan 8.380 nan 0.000 0.515 42 A N 0.496 123.341 122.820 0.042 0.000 2.531 42 A HA 0.218 4.538 4.320 -0.000 0.000 0.236 42 A C 0.130 177.746 177.584 0.054 0.000 1.062 42 A CA 0.273 52.333 52.037 0.039 0.000 0.760 42 A CB 0.023 19.040 19.000 0.029 0.000 0.995 42 A HN 0.268 nan 8.150 nan 0.000 0.501 43 N N 0.490 119.216 118.700 0.044 0.000 2.321 43 N HA 0.459 5.199 4.740 -0.000 0.000 0.299 43 N C -0.637 174.892 175.510 0.032 0.000 1.048 43 N CA -0.572 52.505 53.050 0.045 0.000 0.836 43 N CB 1.581 40.091 38.487 0.039 0.000 1.269 43 N HN 0.767 nan 8.380 nan 0.000 0.486 44 D N 0.261 120.679 120.400 0.030 0.000 2.478 44 D HA 0.224 4.864 4.640 -0.000 0.000 0.274 44 D C 0.704 177.012 176.300 0.013 0.000 1.234 44 D CA -0.301 53.713 54.000 0.023 0.000 1.069 44 D CB 0.664 41.482 40.800 0.029 0.000 1.113 44 D HN 0.291 nan 8.370 nan 0.000 0.571 45 R N -0.643 119.864 120.500 0.012 0.000 2.148 45 R HA 0.063 4.403 4.340 -0.000 0.000 0.227 45 R C 1.870 178.170 176.300 0.000 0.000 1.103 45 R CA 0.902 57.006 56.100 0.007 0.000 0.983 45 R CB -0.466 29.839 30.300 0.008 0.000 0.874 45 R HN 0.326 nan 8.270 nan 0.000 0.451 46 K N -0.344 120.055 120.400 -0.002 0.000 2.296 46 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 46 K C 0.653 177.227 176.600 -0.043 0.000 1.048 46 K CA 0.984 57.261 56.287 -0.017 0.000 0.966 46 K CB 0.309 32.801 32.500 -0.014 0.000 0.754 46 K HN 0.480 nan 8.250 nan 0.000 0.466 47 G N 1.734 110.512 108.800 -0.036 0.000 2.148 47 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.203 47 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.203 47 G C -0.324 174.520 174.900 -0.094 0.000 0.993 47 G CA -0.511 44.563 45.100 -0.044 0.000 0.661 47 G HN 0.182 nan 8.290 nan 0.000 0.518 48 N N 1.700 120.343 118.700 -0.096 0.000 2.520 48 N HA 0.440 5.180 4.740 -0.000 0.000 0.273 48 N C 0.816 176.410 175.510 0.139 0.000 1.155 48 N CA 0.916 53.905 53.050 -0.101 0.000 0.967 48 N CB 1.270 39.753 38.487 -0.007 0.000 1.092 48 N HN 0.593 nan 8.380 nan 0.000 0.457 49 T N -1.076 113.737 114.554 0.432 0.000 2.912 49 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 49 T C -1.767 173.056 174.700 0.205 0.000 0.989 49 T CA -1.755 60.504 62.100 0.264 0.000 0.995 49 T CB 1.701 70.693 68.868 0.208 0.000 1.077 49 T HN 0.084 nan 8.240 nan 0.000 0.531 50 P HA -0.126 nan 4.420 nan 0.000 0.215 50 P C 1.762 179.128 177.300 0.109 0.000 1.163 50 P CA 0.527 63.688 63.100 0.102 0.000 0.894 50 P CB -0.119 31.619 31.700 0.062 0.000 0.791 51 L N -1.382 119.877 121.223 0.061 0.000 2.089 51 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 51 L C 2.201 179.085 176.870 0.024 0.000 1.079 51 L CA 2.031 56.876 54.840 0.009 0.000 0.758 51 L CB -1.369 40.645 42.059 -0.075 0.000 0.891 51 L HN 0.084 nan 8.230 nan 0.000 0.433 52 H N -1.896 117.225 119.070 0.085 0.000 2.256 52 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 52 H C 1.984 177.404 175.328 0.153 0.000 1.071 52 H CA 1.957 58.067 56.048 0.103 0.000 1.280 52 H CB -0.197 29.619 29.762 0.091 0.000 1.370 52 H HN 0.140 nan 8.280 nan 0.000 0.490 53 L N 0.611 122.031 121.223 0.328 0.000 2.012 53 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 53 L C 2.738 179.856 176.870 0.413 0.000 1.073 53 L CA 1.691 56.767 54.840 0.394 0.000 0.748 53 L CB -1.911 40.347 42.059 0.332 0.000 0.891 53 L HN 0.369 nan 8.230 nan 0.000 0.431 54 A N 0.253 123.243 122.820 0.284 0.000 1.909 54 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 54 A C 2.553 180.271 177.584 0.223 0.000 1.223 54 A CA 2.983 55.174 52.037 0.256 0.000 0.658 54 A CB -0.990 18.105 19.000 0.158 0.000 0.831 54 A HN 0.456 nan 8.150 nan 0.000 0.462 55 A N -1.031 121.902 122.820 0.188 0.000 1.873 55 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 55 A C 1.935 179.667 177.584 0.246 0.000 1.186 55 A CA 1.743 53.894 52.037 0.190 0.000 0.616 55 A CB -0.703 18.386 19.000 0.148 0.000 0.823 55 A HN 0.582 nan 8.150 nan 0.000 0.442 56 D N -1.872 118.642 120.400 0.190 0.000 2.315 56 D HA -0.166 4.474 4.640 -0.000 0.000 0.211 56 D C 0.367 176.424 176.300 -0.406 0.000 0.977 56 D CA 1.083 55.069 54.000 -0.024 0.000 0.894 56 D CB 0.025 40.760 40.800 -0.110 0.000 0.910 56 D HN 0.617 nan 8.370 nan 0.000 0.490 57 Y N -0.547 119.724 120.300 -0.049 0.000 2.641 57 Y HA 0.164 4.714 4.550 -0.000 0.000 0.248 57 Y C 0.275 175.777 175.900 -0.662 0.000 1.170 57 Y CA -0.354 57.525 58.100 -0.367 0.000 1.201 57 Y CB 0.701 38.857 38.460 -0.507 0.000 1.232 57 Y HN -0.201 nan 8.280 nan 0.000 0.537 58 D N 0.028 120.190 120.400 -0.396 0.000 3.017 58 D HA -0.207 4.433 4.640 -0.000 0.000 0.220 58 D C -0.649 175.525 176.300 -0.210 0.000 1.141 58 D CA 0.551 54.224 54.000 -0.546 0.000 0.848 58 D CB -1.397 38.955 40.800 -0.747 0.000 1.102 58 D HN 0.347 nan 8.370 nan 0.000 0.427 59 H N 0.380 119.452 119.070 0.003 0.000 2.680 59 H HA 0.239 4.795 4.556 -0.000 0.000 0.224 59 H C 1.578 176.911 175.328 0.007 0.000 1.866 59 H CA -0.263 55.793 56.048 0.013 0.000 1.302 59 H CB -0.099 29.688 29.762 0.041 0.000 1.709 59 H HN 0.251 nan 8.280 nan 0.000 0.537 60 L N 1.785 123.066 121.223 0.096 0.000 1.976 60 L HA -0.318 4.022 4.340 -0.000 0.000 0.223 60 L C 2.494 179.390 176.870 0.044 0.000 1.081 60 L CA 2.013 56.884 54.840 0.052 0.000 0.784 60 L CB 0.028 42.107 42.059 0.032 0.000 0.896 60 L HN 0.487 nan 8.230 nan 0.000 0.438 61 E N -0.419 119.805 120.200 0.040 0.000 2.209 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 61 E C 2.160 178.769 176.600 0.015 0.000 0.993 61 E CA 1.920 58.332 56.400 0.019 0.000 0.819 61 E CB -0.771 28.934 29.700 0.009 0.000 0.745 61 E HN 0.661 nan 8.360 nan 0.000 0.477 62 I N 0.722 121.312 120.570 0.034 0.000 2.400 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 62 I C 2.498 178.634 176.117 0.033 0.000 1.109 62 I CA 0.308 61.627 61.300 0.032 0.000 1.425 62 I CB -0.061 37.959 38.000 0.033 0.000 1.094 62 I HN -0.110 nan 8.210 nan 0.000 0.425 63 V N 0.895 120.832 119.914 0.038 0.000 2.278 63 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 63 V C 2.558 178.613 176.094 -0.064 0.000 1.062 63 V CA 2.282 64.580 62.300 -0.004 0.000 1.038 63 V CB -0.554 31.268 31.823 -0.002 0.000 0.646 63 V HN 0.421 nan 8.190 nan 0.000 0.447 64 E N -0.064 120.100 120.200 -0.060 0.000 2.033 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 64 E C 2.049 178.602 176.600 -0.079 0.000 1.011 64 E CA 1.951 58.295 56.400 -0.094 0.000 0.815 64 E CB -0.471 29.209 29.700 -0.034 0.000 0.755 64 E HN 0.358 nan 8.360 nan 0.000 0.451 65 V N 0.379 120.279 119.914 -0.024 0.000 2.667 65 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 65 V C 2.221 178.349 176.094 0.055 0.000 1.065 65 V CA 1.030 63.332 62.300 0.003 0.000 1.083 65 V CB -0.343 31.509 31.823 0.048 0.000 0.692 65 V HN 0.254 nan 8.190 nan 0.000 0.468 66 L N -0.748 120.499 121.223 0.040 0.000 1.961 66 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 66 L C 2.425 179.310 176.870 0.027 0.000 1.072 66 L CA 1.799 56.672 54.840 0.055 0.000 0.749 66 L CB -0.727 41.346 42.059 0.023 0.000 0.889 66 L HN 0.246 nan 8.230 nan 0.000 0.432 67 L N -0.224 120.963 121.223 -0.061 0.000 2.051 67 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 67 L C 2.127 178.995 176.870 -0.004 0.000 1.076 67 L CA 1.553 56.339 54.840 -0.090 0.000 0.758 67 L CB -0.523 41.308 42.059 -0.380 0.000 0.890 67 L HN 0.199 nan 8.230 nan 0.000 0.433 68 K N -1.427 118.956 120.400 -0.028 0.000 2.505 68 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 68 K C 0.782 177.296 176.600 -0.143 0.000 1.025 68 K CA 0.258 56.521 56.287 -0.041 0.000 1.086 68 K CB 0.075 32.541 32.500 -0.056 0.000 0.840 68 K HN 0.238 nan 8.250 nan 0.000 0.514 69 H N -0.620 118.459 119.070 0.016 0.000 2.512 69 H HA 0.197 4.753 4.556 -0.000 0.000 0.276 69 H C 0.542 175.879 175.328 0.016 0.000 1.126 69 H CA 0.226 56.282 56.048 0.014 0.000 1.060 69 H CB 0.814 30.580 29.762 0.007 0.000 1.646 69 H HN 0.308 nan 8.280 nan 0.000 0.571 70 G N 1.187 110.054 108.800 0.111 0.000 2.225 70 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 70 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 70 G C 0.341 175.279 174.900 0.063 0.000 1.060 70 G CA 0.238 45.385 45.100 0.079 0.000 0.833 70 G HN 0.633 nan 8.290 nan 0.000 0.498 71 A N -0.137 122.716 122.820 0.054 0.000 2.363 71 A HA 0.584 4.904 4.320 -0.000 0.000 0.270 71 A C 0.399 177.992 177.584 0.015 0.000 1.121 71 A CA 0.299 52.355 52.037 0.031 0.000 0.800 71 A CB 0.517 19.529 19.000 0.020 0.000 1.052 71 A HN 0.633 nan 8.150 nan 0.000 0.493 72 D N 2.398 122.804 120.400 0.011 0.000 2.349 72 D HA 0.070 4.710 4.640 -0.000 0.000 0.266 72 D C 0.918 177.195 176.300 -0.037 0.000 1.293 72 D CA 0.363 54.364 54.000 0.002 0.000 0.926 72 D CB 0.755 41.566 40.800 0.017 0.000 1.090 72 D HN 0.186 nan 8.370 nan 0.000 0.502 73 V N 4.378 124.276 119.914 -0.027 0.000 2.913 73 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 73 V C 0.590 176.635 176.094 -0.082 0.000 1.098 73 V CA 1.239 63.510 62.300 -0.049 0.000 1.121 73 V CB -0.360 31.462 31.823 -0.003 0.000 0.714 73 V HN 0.564 nan 8.190 nan 0.000 0.487 74 N N 1.001 119.654 118.700 -0.078 0.000 2.467 74 N HA 0.338 5.078 4.740 -0.000 0.000 0.278 74 N C 0.086 175.455 175.510 -0.236 0.000 1.306 74 N CA 0.479 53.446 53.050 -0.138 0.000 0.905 74 N CB 0.917 39.371 38.487 -0.056 0.000 1.236 74 N HN 0.435 nan 8.380 nan 0.000 0.509 75 A N 0.908 123.623 122.820 -0.175 0.000 2.520 75 A HA 0.114 4.434 4.320 -0.000 0.000 0.245 75 A C -0.050 177.533 177.584 -0.002 0.000 1.072 75 A CA 0.254 52.266 52.037 -0.042 0.000 0.761 75 A CB 0.121 19.135 19.000 0.023 0.000 1.004 75 A HN 0.302 nan 8.150 nan 0.000 0.499 76 H N 2.076 121.265 119.070 0.199 0.000 2.476 76 H HA 0.229 4.785 4.556 -0.000 0.000 0.328 76 H C -0.482 174.894 175.328 0.079 0.000 1.073 76 H CA -0.467 55.667 56.048 0.143 0.000 1.229 76 H CB 1.465 31.255 29.762 0.046 0.000 1.432 76 H HN 0.918 nan 8.280 nan 0.000 0.477 77 D N 1.719 122.137 120.400 0.029 0.000 2.411 77 D HA -0.070 4.570 4.640 -0.000 0.000 0.251 77 D C 0.764 177.035 176.300 -0.048 0.000 1.201 77 D CA -0.543 53.369 54.000 -0.147 0.000 0.996 77 D CB 0.668 41.251 40.800 -0.362 0.000 1.101 77 D HN 0.251 nan 8.370 nan 0.000 0.504 78 N N -0.040 118.625 118.700 -0.059 0.000 2.417 78 N HA -0.140 4.600 4.740 -0.000 0.000 0.187 78 N C 0.265 175.734 175.510 -0.070 0.000 1.027 78 N CA 0.899 53.921 53.050 -0.047 0.000 0.891 78 N CB -0.186 38.277 38.487 -0.040 0.000 0.956 78 N HN 0.456 nan 8.380 nan 0.000 0.442 79 D N -1.328 119.026 120.400 -0.077 0.000 2.349 79 D HA 0.209 4.849 4.640 -0.000 0.000 0.214 79 D C 1.232 177.448 176.300 -0.140 0.000 1.063 79 D CA 0.423 54.355 54.000 -0.114 0.000 0.847 79 D CB 0.061 40.829 40.800 -0.053 0.000 0.933 79 D HN 0.295 nan 8.370 nan 0.000 0.513 80 G N -0.060 108.697 108.800 -0.072 0.000 2.176 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 80 G C 0.531 175.444 174.900 0.021 0.000 0.979 80 G CA 0.273 45.368 45.100 -0.009 0.000 0.641 80 G HN 0.309 nan 8.290 nan 0.000 0.530 81 S N 0.663 116.320 115.700 -0.072 0.000 2.592 81 S HA 0.655 5.125 4.470 -0.000 0.000 0.271 81 S C 0.639 175.285 174.600 0.076 0.000 1.326 81 S CA 0.499 58.600 58.200 -0.165 0.000 1.024 81 S CB 1.514 64.668 63.200 -0.076 0.000 0.921 81 S HN 1.240 nan 8.310 nan 0.000 0.527 82 T N -1.120 113.536 114.554 0.170 0.000 2.930 82 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 82 T C -2.615 172.213 174.700 0.213 0.000 1.052 82 T CA -2.231 60.014 62.100 0.241 0.000 1.017 82 T CB 1.342 70.315 68.868 0.174 0.000 1.137 82 T HN 0.127 nan 8.240 nan 0.000 0.511 83 P HA -0.005 nan 4.420 nan 0.000 0.221 83 P C 1.516 178.844 177.300 0.046 0.000 1.145 83 P CA 0.211 63.290 63.100 -0.035 0.000 0.795 83 P CB 0.018 31.600 31.700 -0.197 0.000 0.775 84 L N -1.215 120.026 121.223 0.030 0.000 2.044 84 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 84 L C 2.133 178.987 176.870 -0.027 0.000 1.075 84 L CA 2.043 56.878 54.840 -0.009 0.000 0.747 84 L CB -1.304 40.722 42.059 -0.055 0.000 0.903 84 L HN -0.022 nan 8.230 nan 0.000 0.435 85 H N -1.000 118.068 119.070 -0.004 0.000 2.265 85 H HA -0.198 4.358 4.556 -0.000 0.000 0.295 85 H C 1.999 177.269 175.328 -0.096 0.000 1.084 85 H CA 2.338 58.369 56.048 -0.028 0.000 1.261 85 H CB -0.476 29.288 29.762 0.003 0.000 1.360 85 H HN 0.181 nan 8.280 nan 0.000 0.487 86 L N 0.502 121.774 121.223 0.082 0.000 1.971 86 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 86 L C 2.712 179.525 176.870 -0.095 0.000 1.072 86 L CA 1.924 56.737 54.840 -0.044 0.000 0.758 86 L CB -1.525 40.634 42.059 0.167 0.000 0.889 86 L HN 0.378 nan 8.230 nan 0.000 0.433 87 A N -0.668 122.166 122.820 0.023 0.000 1.940 87 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 87 A C 2.463 179.997 177.584 -0.084 0.000 1.190 87 A CA 2.809 54.854 52.037 0.013 0.000 0.647 87 A CB -1.081 17.953 19.000 0.056 0.000 0.821 87 A HN 0.476 nan 8.150 nan 0.000 0.457 88 A N -0.841 121.916 122.820 -0.105 0.000 1.832 88 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 88 A C 2.108 179.575 177.584 -0.195 0.000 1.204 88 A CA 1.619 53.586 52.037 -0.117 0.000 0.606 88 A CB -0.867 18.063 19.000 -0.116 0.000 0.849 88 A HN 0.964 nan 8.150 nan 0.000 0.445 89 L N -0.839 120.199 121.223 -0.307 0.000 2.064 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 89 L C 1.756 178.351 176.870 -0.458 0.000 1.077 89 L CA 2.099 56.660 54.840 -0.466 0.000 0.766 89 L CB -0.738 40.862 42.059 -0.765 0.000 0.890 89 L HN 0.410 nan 8.230 nan 0.000 0.435 90 F N -0.545 119.232 119.950 -0.287 0.000 2.693 90 F HA 0.363 4.890 4.527 0.000 0.000 0.303 90 F C 1.690 177.275 175.800 -0.359 0.000 1.097 90 F CA 0.157 57.919 58.000 -0.396 0.000 1.330 90 F CB -0.171 38.415 39.000 -0.690 0.000 1.067 90 F HN 0.218 nan 8.300 nan 0.000 0.565 91 G N 0.556 109.298 108.800 -0.097 0.000 2.198 91 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 91 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 91 G C -0.072 174.925 174.900 0.163 0.000 1.042 91 G CA -0.149 44.965 45.100 0.023 0.000 0.791 91 G HN 0.454 nan 8.290 nan 0.000 0.502 92 H N 0.069 119.177 119.070 0.063 0.000 2.672 92 H HA 0.359 4.915 4.556 -0.000 0.000 0.262 92 H C 2.199 177.547 175.328 0.033 0.000 1.577 92 H CA -0.465 55.611 56.048 0.046 0.000 1.183 92 H CB -0.307 29.486 29.762 0.052 0.000 1.546 92 H HN 0.273 nan 8.280 nan 0.000 0.502 93 L N 0.579 121.881 121.223 0.132 0.000 2.143 93 L HA -0.338 4.002 4.340 -0.000 0.000 0.231 93 L C 1.965 178.878 176.870 0.073 0.000 1.106 93 L CA 1.978 56.865 54.840 0.080 0.000 0.827 93 L CB -0.650 41.445 42.059 0.060 0.000 0.915 93 L HN 0.356 nan 8.230 nan 0.000 0.448 94 E N -1.202 119.040 120.200 0.071 0.000 2.268 94 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 94 E C 2.266 178.901 176.600 0.057 0.000 0.995 94 E CA 0.737 57.168 56.400 0.053 0.000 0.836 94 E CB -0.130 29.592 29.700 0.036 0.000 0.763 94 E HN 0.524 nan 8.360 nan 0.000 0.491 95 I N -0.338 120.281 120.570 0.081 0.000 2.703 95 I HA -0.136 4.034 4.170 -0.000 0.000 0.259 95 I C 1.817 177.972 176.117 0.063 0.000 1.151 95 I CA 0.182 61.527 61.300 0.075 0.000 1.470 95 I CB -0.039 38.024 38.000 0.105 0.000 1.112 95 I HN -0.007 nan 8.210 nan 0.000 0.437 96 V N 1.467 121.422 119.914 0.068 0.000 2.222 96 V HA -0.359 3.761 4.120 -0.000 0.000 0.252 96 V C 2.517 178.635 176.094 0.041 0.000 1.060 96 V CA 2.143 64.469 62.300 0.044 0.000 1.027 96 V CB -0.799 31.049 31.823 0.041 0.000 0.644 96 V HN 0.450 nan 8.190 nan 0.000 0.448 97 E N 0.117 120.344 120.200 0.045 0.000 2.065 97 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 97 E C 2.246 178.880 176.600 0.056 0.000 1.016 97 E CA 2.328 58.755 56.400 0.044 0.000 0.818 97 E CB -0.604 29.121 29.700 0.042 0.000 0.749 97 E HN 0.722 nan 8.360 nan 0.000 0.453 98 V N -1.304 118.646 119.914 0.061 0.000 2.788 98 V HA -0.033 4.087 4.120 -0.000 0.000 0.251 98 V C 2.324 178.474 176.094 0.093 0.000 1.068 98 V CA 0.755 63.109 62.300 0.091 0.000 1.090 98 V CB -0.601 31.260 31.823 0.064 0.000 0.710 98 V HN 0.078 nan 8.190 nan 0.000 0.467 99 L N -0.370 120.880 121.223 0.045 0.000 2.191 99 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 99 L C 2.523 179.428 176.870 0.058 0.000 1.103 99 L CA 1.499 56.359 54.840 0.033 0.000 0.769 99 L CB -0.377 41.688 42.059 0.010 0.000 0.908 99 L HN 0.335 nan 8.230 nan 0.000 0.438 100 L N -0.344 120.913 121.223 0.056 0.000 2.102 100 L HA -0.156 4.184 4.340 -0.000 0.000 0.202 100 L C 2.610 179.514 176.870 0.056 0.000 1.076 100 L CA 0.992 55.858 54.840 0.044 0.000 0.761 100 L CB -0.523 41.552 42.059 0.026 0.000 0.921 100 L HN 0.210 nan 8.230 nan 0.000 0.444 101 K N -0.038 120.408 120.400 0.077 0.000 2.173 101 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 101 K C 1.113 177.718 176.600 0.009 0.000 1.046 101 K CA 1.615 57.932 56.287 0.051 0.000 0.929 101 K CB -0.217 32.337 32.500 0.090 0.000 0.720 101 K HN 0.466 nan 8.250 nan 0.000 0.453 102 H N -0.464 118.604 119.070 -0.003 0.000 2.577 102 H HA 0.144 4.700 4.556 -0.000 0.000 0.306 102 H C 0.321 175.645 175.328 -0.006 0.000 1.109 102 H CA 0.007 56.053 56.048 -0.005 0.000 1.063 102 H CB 0.466 30.226 29.762 -0.004 0.000 1.535 102 H HN 0.570 nan 8.280 nan 0.000 0.532 103 G N 1.570 110.408 108.800 0.064 0.000 2.361 103 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.294 103 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.294 103 G C 0.639 175.558 174.900 0.032 0.000 1.004 103 G CA 0.306 45.426 45.100 0.033 0.000 0.870 103 G HN 0.671 nan 8.290 nan 0.000 0.510 104 A N -0.150 122.691 122.820 0.035 0.000 2.565 104 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 104 A C 0.695 178.283 177.584 0.007 0.000 1.053 104 A CA 0.721 52.765 52.037 0.013 0.000 0.755 104 A CB 0.324 19.325 19.000 0.002 0.000 0.980 104 A HN 0.747 nan 8.150 nan 0.000 0.506 105 D N 2.578 122.984 120.400 0.009 0.000 2.344 105 D HA 0.138 4.778 4.640 -0.000 0.000 0.253 105 D C 1.195 177.498 176.300 0.006 0.000 1.255 105 D CA 0.434 54.444 54.000 0.016 0.000 0.894 105 D CB 0.829 41.652 40.800 0.039 0.000 1.067 105 D HN 0.407 nan 8.370 nan 0.000 0.492 106 V N 4.334 124.243 119.914 -0.008 0.000 2.332 106 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 106 V C 1.313 177.397 176.094 -0.016 0.000 1.055 106 V CA 1.766 64.051 62.300 -0.025 0.000 1.038 106 V CB -0.541 31.264 31.823 -0.030 0.000 0.651 106 V HN 0.492 nan 8.190 nan 0.000 0.450 107 N N 1.116 119.821 118.700 0.008 0.000 2.521 107 N HA 0.208 4.948 4.740 -0.000 0.000 0.188 107 N C 0.705 176.263 175.510 0.080 0.000 1.146 107 N CA 0.786 53.855 53.050 0.032 0.000 0.893 107 N CB -0.586 37.913 38.487 0.021 0.000 0.975 107 N HN 0.756 nan 8.380 nan 0.000 0.451 108 A N 1.076 123.957 122.820 0.103 0.000 2.565 108 A HA 0.061 4.381 4.320 -0.000 0.000 0.237 108 A C 0.379 178.150 177.584 0.312 0.000 1.053 108 A CA 0.233 52.394 52.037 0.207 0.000 0.755 108 A CB 0.098 19.232 19.000 0.222 0.000 0.980 108 A HN 0.351 nan 8.150 nan 0.000 0.506 109 Q N 1.442 121.427 119.800 0.308 0.000 2.387 109 Q HA 0.543 4.883 4.340 -0.000 0.000 0.273 109 Q C -1.144 174.944 176.000 0.147 0.000 1.089 109 Q CA -0.908 55.070 55.803 0.292 0.000 0.824 109 Q CB 1.562 30.402 28.738 0.170 0.000 1.367 109 Q HN 0.796 nan 8.270 nan 0.000 0.443 110 D N 0.047 120.444 120.400 -0.004 0.000 2.478 110 D HA 0.054 4.694 4.640 -0.000 0.000 0.274 110 D C 0.698 176.944 176.300 -0.091 0.000 1.234 110 D CA -0.653 53.274 54.000 -0.122 0.000 1.069 110 D CB 0.604 41.277 40.800 -0.212 0.000 1.113 110 D HN 0.658 nan 8.370 nan 0.000 0.571 111 K N -1.152 119.111 120.400 -0.228 0.000 2.439 111 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 111 K C 0.839 177.196 176.600 -0.405 0.000 1.041 111 K CA 0.817 56.895 56.287 -0.347 0.000 0.970 111 K CB -0.355 31.864 32.500 -0.468 0.000 0.773 111 K HN 0.302 nan 8.250 nan 0.000 0.479 112 F N 0.608 120.544 119.950 -0.024 0.000 2.776 112 F HA 0.323 4.850 4.527 -0.000 0.000 0.300 112 F C 1.590 177.392 175.800 0.004 0.000 1.116 112 F CA 0.357 58.350 58.000 -0.012 0.000 1.375 112 F CB 0.769 39.760 39.000 -0.015 0.000 1.109 112 F HN 0.329 nan 8.300 nan 0.000 0.585 113 G N -0.372 108.516 108.800 0.146 0.000 2.176 113 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 113 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 113 G C 0.480 175.469 174.900 0.148 0.000 0.986 113 G CA -0.451 44.721 45.100 0.120 0.000 0.643 113 G HN 0.057 nan 8.290 nan 0.000 0.522 114 K N 1.978 122.490 120.400 0.187 0.000 2.414 114 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 114 K C 1.058 177.819 176.600 0.268 0.000 0.993 114 K CA 0.926 57.329 56.287 0.192 0.000 0.964 114 K CB 0.545 33.165 32.500 0.199 0.000 0.925 114 K HN 0.602 nan 8.250 nan 0.000 0.487 115 T N -2.214 112.458 114.554 0.196 0.000 2.938 115 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 115 T C 1.352 176.040 174.700 -0.019 0.000 1.028 115 T CA -0.411 61.769 62.100 0.134 0.000 1.005 115 T CB 1.511 70.448 68.868 0.115 0.000 1.157 115 T HN 0.372 nan 8.240 nan 0.000 0.550 116 A N 0.250 122.921 122.820 -0.249 0.000 1.883 116 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 116 A C 1.903 179.474 177.584 -0.022 0.000 1.186 116 A CA 1.539 53.443 52.037 -0.221 0.000 0.624 116 A CB -1.286 17.569 19.000 -0.242 0.000 0.822 116 A HN 0.807 nan 8.150 nan 0.000 0.444 117 F N 1.609 121.501 119.950 -0.096 0.000 2.065 117 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 117 F C 1.880 177.655 175.800 -0.041 0.000 1.112 117 F CA 2.242 60.209 58.000 -0.056 0.000 1.212 117 F CB -0.402 38.575 39.000 -0.039 0.000 0.975 117 F HN 0.291 nan 8.300 nan 0.000 0.476 118 D N 0.545 120.915 120.400 -0.051 0.000 2.123 118 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 118 D C 2.508 178.707 176.300 -0.169 0.000 0.992 118 D CA 1.986 55.903 54.000 -0.139 0.000 0.833 118 D CB -0.503 40.302 40.800 0.008 0.000 0.954 118 D HN 0.384 nan 8.370 nan 0.000 0.455 119 I N 1.369 121.877 120.570 -0.104 0.000 2.286 119 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 119 I C 2.542 178.565 176.117 -0.157 0.000 1.115 119 I CA 1.012 62.245 61.300 -0.112 0.000 1.392 119 I CB -0.275 37.675 38.000 -0.083 0.000 1.065 119 I HN 0.001 nan 8.210 nan 0.000 0.418 120 S N 1.311 116.902 115.700 -0.181 0.000 2.356 120 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 120 S C 2.070 176.528 174.600 -0.237 0.000 1.032 120 S CA 0.770 58.861 58.200 -0.181 0.000 1.005 120 S CB -0.635 62.484 63.200 -0.134 0.000 0.867 120 S HN 0.251 nan 8.310 nan 0.000 0.449 121 I N 3.097 123.434 120.570 -0.388 0.000 2.264 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 121 I C 2.091 178.082 176.117 -0.209 0.000 1.111 121 I CA 1.576 62.662 61.300 -0.356 0.000 1.382 121 I CB -1.222 36.472 38.000 -0.508 0.000 1.060 121 I HN 0.337 nan 8.210 nan 0.000 0.418 122 D N 0.578 120.869 120.400 -0.181 0.000 2.144 122 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 122 D C 1.766 178.001 176.300 -0.108 0.000 0.984 122 D CA 1.159 55.083 54.000 -0.128 0.000 0.834 122 D CB -0.331 40.400 40.800 -0.115 0.000 0.955 122 D HN 0.502 nan 8.370 nan 0.000 0.465 123 N N -0.214 118.418 118.700 -0.113 0.000 2.453 123 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 123 N C 1.221 176.687 175.510 -0.073 0.000 1.041 123 N CA 0.624 53.622 53.050 -0.088 0.000 0.900 123 N CB 0.288 38.723 38.487 -0.087 0.000 0.961 123 N HN 0.174 nan 8.380 nan 0.000 0.443 124 G N 0.892 109.640 108.800 -0.085 0.000 2.141 124 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 124 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 124 G C -0.170 174.696 174.900 -0.057 0.000 0.982 124 G CA -0.469 44.591 45.100 -0.067 0.000 0.662 124 G HN 0.304 nan 8.290 nan 0.000 0.527 125 N N 1.258 119.918 118.700 -0.068 0.000 2.454 125 N HA 0.122 4.862 4.740 -0.000 0.000 0.285 125 N C 1.458 176.947 175.510 -0.035 0.000 1.233 125 N CA 0.457 53.479 53.050 -0.047 0.000 1.036 125 N CB 0.055 38.511 38.487 -0.052 0.000 1.423 125 N HN 0.659 nan 8.380 nan 0.000 0.495 126 E N 0.459 120.648 120.200 -0.020 0.000 2.472 126 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 126 E C 0.101 176.707 176.600 0.011 0.000 1.046 126 E CA 0.681 57.078 56.400 -0.005 0.000 0.871 126 E CB 0.419 30.117 29.700 -0.003 0.000 0.806 126 E HN 0.476 nan 8.360 nan 0.000 0.533 127 D N 0.047 120.453 120.400 0.011 0.000 2.735 127 D HA -0.016 4.624 4.640 -0.000 0.000 0.267 127 D C 1.698 178.018 176.300 0.033 0.000 1.081 127 D CA -0.039 53.975 54.000 0.022 0.000 0.980 127 D CB -0.261 40.550 40.800 0.019 0.000 1.129 127 D HN -0.020 nan 8.370 nan 0.000 0.459 128 L N 1.311 122.549 121.223 0.025 0.000 2.129 128 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 128 L C 1.979 178.892 176.870 0.072 0.000 1.087 128 L CA 1.552 56.413 54.840 0.034 0.000 0.757 128 L CB -0.925 41.139 42.059 0.009 0.000 0.896 128 L HN -0.048 nan 8.230 nan 0.000 0.434 129 A N -0.153 122.707 122.820 0.067 0.000 1.858 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 129 A C 1.922 179.627 177.584 0.202 0.000 1.190 129 A CA 1.518 53.656 52.037 0.167 0.000 0.617 129 A CB -0.530 18.509 19.000 0.066 0.000 0.827 129 A HN 0.558 nan 8.150 nan 0.000 0.443 130 E N -0.863 119.403 120.200 0.109 0.000 2.516 130 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 130 E C 0.957 177.589 176.600 0.053 0.000 1.069 130 E CA 0.840 57.285 56.400 0.076 0.000 0.876 130 E CB -0.144 29.585 29.700 0.049 0.000 0.843 130 E HN 0.879 nan 8.360 nan 0.000 0.530 131 I N -4.274 116.333 120.570 0.061 0.000 4.442 131 I HA 0.135 4.305 4.170 -0.000 0.000 0.331 131 I C 0.877 177.019 176.117 0.041 0.000 1.364 131 I CA 0.122 61.446 61.300 0.040 0.000 1.207 131 I CB 0.492 38.512 38.000 0.034 0.000 1.298 131 I HN -0.090 nan 8.210 nan 0.000 0.463 132 L N 0.501 121.768 121.223 0.073 0.000 2.607 132 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 132 L C 1.488 178.333 176.870 -0.042 0.000 1.123 132 L CA 0.207 55.080 54.840 0.056 0.000 0.890 132 L CB 0.058 42.211 42.059 0.156 0.000 1.103 132 L HN 0.265 nan 8.230 nan 0.000 0.468 133 Q N 0.244 120.021 119.800 -0.038 0.000 2.280 133 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 133 Q C 0.120 176.085 176.000 -0.059 0.000 0.890 133 Q CA 0.276 56.016 55.803 -0.105 0.000 0.947 133 Q CB 0.404 29.095 28.738 -0.078 0.000 1.081 133 Q HN 0.310 nan 8.270 nan 0.000 0.502 134 K N 1.548 121.929 120.400 -0.032 0.000 2.518 134 K HA 0.219 4.539 4.320 -0.000 0.000 0.244 134 K C -0.576 176.003 176.600 -0.034 0.000 1.232 134 K CA -0.264 56.008 56.287 -0.026 0.000 1.189 134 K CB -0.185 32.309 32.500 -0.009 0.000 1.737 134 K HN -0.007 nan 8.250 nan 0.000 0.333 135 L N 1.504 122.694 121.223 -0.055 0.000 2.315 135 L HA 0.211 4.551 4.340 -0.000 0.000 0.283 135 L C 0.291 177.137 176.870 -0.040 0.000 1.089 135 L CA -0.167 54.638 54.840 -0.060 0.000 0.833 135 L CB -0.218 41.787 42.059 -0.090 0.000 1.170 135 L HN 0.283 nan 8.230 nan 0.000 0.442 136 N N 0.000 118.683 118.700 -0.029 0.000 1.763 136 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 136 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 136 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 136 N HN 0.000 nan 8.380 nan 0.000 0.667