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 2jab_1_A DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AKDEYGLTPL YLATAHGHLE DATA SEQUENCE IVEVLLKNGA DVNAVDAIGF TPLHLAAFIG HLEIAEVLLK HGADVNAQDK DATA SEQUENCE FGKTAFDISI GNGNEDLAEI LQKL 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 0.000 174.606 174.600 0.010 0.000 1.055 12 S CA 0.000 58.205 58.200 0.009 0.000 1.107 12 S CB 0.000 63.204 63.200 0.006 0.000 0.593 13 D N 1.817 122.222 120.400 0.008 0.000 2.077 13 D HA 0.011 4.651 4.640 0.000 0.000 0.196 13 D C 1.867 178.173 176.300 0.010 0.000 0.986 13 D CA 1.540 55.545 54.000 0.008 0.000 0.829 13 D CB -0.133 40.671 40.800 0.006 0.000 0.983 13 D HN 0.454 nan 8.370 nan 0.000 0.453 14 L N 0.513 121.741 121.223 0.009 0.000 2.201 14 L HA -0.036 4.304 4.340 0.000 0.000 0.212 14 L C 2.704 179.582 176.870 0.013 0.000 1.105 14 L CA 1.028 55.874 54.840 0.009 0.000 0.775 14 L CB -0.684 41.380 42.059 0.008 0.000 0.913 14 L HN 0.136 nan 8.230 nan 0.000 0.440 15 G N 0.264 109.072 108.800 0.014 0.000 2.418 15 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 15 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 15 G C 1.703 176.616 174.900 0.023 0.000 1.158 15 G CA 0.705 45.815 45.100 0.018 0.000 0.771 15 G HN 0.272 nan 8.290 nan 0.000 0.545 16 K N 0.523 120.936 120.400 0.022 0.000 2.032 16 K HA -0.097 4.224 4.320 0.000 0.000 0.209 16 K C 2.510 179.126 176.600 0.027 0.000 1.048 16 K CA 1.438 57.741 56.287 0.027 0.000 0.927 16 K CB -0.172 32.342 32.500 0.023 0.000 0.712 16 K HN 0.204 nan 8.250 nan 0.000 0.441 17 K N 0.420 120.832 120.400 0.020 0.000 2.103 17 K HA -0.179 4.141 4.320 0.000 0.000 0.207 17 K C 2.110 178.721 176.600 0.018 0.000 1.048 17 K CA 1.288 57.585 56.287 0.017 0.000 0.930 17 K CB -0.203 32.303 32.500 0.011 0.000 0.716 17 K HN 0.111 nan 8.250 nan 0.000 0.444 18 L N 1.378 122.613 121.223 0.020 0.000 2.056 18 L HA -0.127 4.213 4.340 0.000 0.000 0.207 18 L C 1.875 178.765 176.870 0.034 0.000 1.078 18 L CA 1.453 56.306 54.840 0.022 0.000 0.749 18 L CB -0.311 41.761 42.059 0.020 0.000 0.901 18 L HN 0.111 nan 8.230 nan 0.000 0.433 19 L N -0.643 120.604 121.223 0.041 0.000 2.042 19 L HA -0.236 4.104 4.340 0.000 0.000 0.210 19 L C 2.520 179.426 176.870 0.061 0.000 1.076 19 L CA 1.624 56.498 54.840 0.058 0.000 0.749 19 L CB -0.561 41.534 42.059 0.061 0.000 0.893 19 L HN 0.337 nan 8.230 nan 0.000 0.432 20 E N -0.187 120.041 120.200 0.047 0.000 2.077 20 E HA -0.220 4.130 4.350 0.000 0.000 0.193 20 E C 2.278 178.897 176.600 0.031 0.000 0.989 20 E CA 1.166 57.591 56.400 0.042 0.000 0.800 20 E CB -0.177 29.541 29.700 0.031 0.000 0.746 20 E HN 0.515 nan 8.360 nan 0.000 0.452 21 A N 1.219 124.051 122.820 0.020 0.000 1.929 21 A HA -0.018 4.302 4.320 0.000 0.000 0.216 21 A C 2.337 179.921 177.584 -0.000 0.000 1.176 21 A CA 1.406 53.442 52.037 -0.003 0.000 0.628 21 A CB -0.484 18.511 19.000 -0.009 0.000 0.816 21 A HN 0.284 nan 8.150 nan 0.000 0.444 22 A N -0.039 122.806 122.820 0.041 0.000 1.877 22 A HA -0.155 4.165 4.320 0.000 0.000 0.216 22 A C 2.235 179.926 177.584 0.178 0.000 1.186 22 A CA 1.464 53.557 52.037 0.093 0.000 0.620 22 A CB -0.494 18.568 19.000 0.105 0.000 0.822 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 R N -0.743 119.854 120.500 0.162 0.000 2.105 23 R HA -0.119 4.221 4.340 0.000 0.000 0.239 23 R C 2.026 178.376 176.300 0.083 0.000 1.135 23 R CA 1.338 57.570 56.100 0.220 0.000 0.967 23 R CB -0.333 30.057 30.300 0.150 0.000 0.861 23 R HN 0.504 nan 8.270 nan 0.000 0.442 24 A N -0.360 122.464 122.820 0.007 0.000 2.275 24 A HA 0.259 4.579 4.320 0.000 0.000 0.212 24 A C 1.164 178.648 177.584 -0.167 0.000 1.201 24 A CA 0.558 52.553 52.037 -0.070 0.000 0.843 24 A CB 0.249 19.223 19.000 -0.044 0.000 0.873 24 A HN 0.419 nan 8.150 nan 0.000 0.492 25 G N -0.272 108.353 108.800 -0.292 0.000 2.221 25 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 25 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 25 G C -0.088 174.572 174.900 -0.400 0.000 1.041 25 G CA 0.175 44.794 45.100 -0.802 0.000 0.807 25 G HN 0.440 nan 8.290 nan 0.000 0.502 26 Q N 0.510 120.184 119.800 -0.210 0.000 2.678 26 Q HA 0.225 4.566 4.340 0.000 0.000 0.222 26 Q C 0.986 176.925 176.000 -0.102 0.000 1.281 26 Q CA -0.185 55.542 55.803 -0.126 0.000 0.994 26 Q CB 0.633 29.326 28.738 -0.075 0.000 1.452 26 Q HN 0.435 nan 8.270 nan 0.000 0.570 27 D N 1.308 121.641 120.400 -0.112 0.000 2.106 27 D HA -0.187 4.453 4.640 0.000 0.000 0.191 27 D C 0.881 177.154 176.300 -0.044 0.000 0.997 27 D CA 1.412 55.368 54.000 -0.074 0.000 0.834 27 D CB 0.350 41.114 40.800 -0.061 0.000 0.956 27 D HN 0.392 nan 8.370 nan 0.000 0.448 28 D N 0.359 120.735 120.400 -0.040 0.000 2.178 28 D HA -0.092 4.548 4.640 0.000 0.000 0.202 28 D C 1.914 178.201 176.300 -0.022 0.000 0.974 28 D CA 0.597 54.582 54.000 -0.026 0.000 0.841 28 D CB -0.165 40.622 40.800 -0.022 0.000 0.953 28 D HN 0.404 nan 8.370 nan 0.000 0.478 29 E N 0.299 120.483 120.200 -0.027 0.000 2.106 29 E HA -0.102 4.248 4.350 0.000 0.000 0.192 29 E C 2.293 178.884 176.600 -0.015 0.000 0.984 29 E CA 0.452 56.841 56.400 -0.019 0.000 0.806 29 E CB 0.163 29.851 29.700 -0.021 0.000 0.750 29 E HN 0.054 nan 8.360 nan 0.000 0.458 30 V N 1.306 121.208 119.914 -0.020 0.000 2.287 30 V HA -0.297 3.824 4.120 0.000 0.000 0.248 30 V C 2.260 178.349 176.094 -0.009 0.000 1.053 30 V CA 1.894 64.186 62.300 -0.013 0.000 1.027 30 V CB -0.470 31.343 31.823 -0.016 0.000 0.646 30 V HN 0.211 nan 8.190 nan 0.000 0.447 31 R N -0.455 120.038 120.500 -0.011 0.000 2.081 31 R HA -0.111 4.229 4.340 0.000 0.000 0.235 31 R C 2.253 178.550 176.300 -0.004 0.000 1.131 31 R CA 1.732 57.828 56.100 -0.007 0.000 0.960 31 R CB -0.462 29.834 30.300 -0.007 0.000 0.856 31 R HN 0.447 nan 8.270 nan 0.000 0.436 32 I N 0.851 121.418 120.570 -0.006 0.000 2.226 32 I HA -0.308 3.862 4.170 0.000 0.000 0.245 32 I C 2.197 178.314 176.117 -0.001 0.000 1.100 32 I CA 1.374 62.672 61.300 -0.003 0.000 1.374 32 I CB -0.247 37.751 38.000 -0.004 0.000 1.057 32 I HN 0.139 nan 8.210 nan 0.000 0.413 33 L N -0.499 120.724 121.223 -0.001 0.000 2.056 33 L HA -0.216 4.124 4.340 0.000 0.000 0.207 33 L C 2.689 179.560 176.870 0.002 0.000 1.078 33 L CA 0.980 55.821 54.840 0.001 0.000 0.749 33 L CB -0.481 41.580 42.059 0.003 0.000 0.901 33 L HN 0.254 nan 8.230 nan 0.000 0.433 34 M N -0.336 119.265 119.600 0.001 0.000 2.108 34 M HA -0.200 4.280 4.480 0.000 0.000 0.261 34 M C 2.516 178.818 176.300 0.003 0.000 1.066 34 M CA 2.026 57.327 55.300 0.002 0.000 1.107 34 M CB -1.342 31.259 32.600 0.001 0.000 1.356 34 M HN 0.317 nan 8.290 nan 0.000 0.406 35 A N -0.050 122.771 122.820 0.002 0.000 2.121 35 A HA -0.092 4.228 4.320 0.000 0.000 0.218 35 A C 1.697 179.283 177.584 0.003 0.000 1.154 35 A CA 1.165 53.204 52.037 0.003 0.000 0.679 35 A CB -0.565 18.436 19.000 0.002 0.000 0.795 35 A HN 0.584 nan 8.150 nan 0.000 0.458 36 N N -0.914 117.788 118.700 0.003 0.000 2.234 36 N HA 0.193 4.933 4.740 0.000 0.000 0.227 36 N C 0.781 176.293 175.510 0.004 0.000 1.151 36 N CA 0.688 53.740 53.050 0.003 0.000 0.865 36 N CB 0.670 39.158 38.487 0.003 0.000 1.066 36 N HN 0.525 nan 8.380 nan 0.000 0.515 37 G N 1.200 110.003 108.800 0.005 0.000 2.176 37 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 37 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 37 G C 0.344 175.248 174.900 0.006 0.000 1.024 37 G CA 0.257 45.361 45.100 0.006 0.000 0.755 37 G HN 0.527 nan 8.290 nan 0.000 0.507 38 A N -0.154 122.670 122.820 0.006 0.000 2.520 38 A HA 0.427 4.747 4.320 0.000 0.000 0.235 38 A C 0.728 178.317 177.584 0.009 0.000 1.065 38 A CA 0.677 52.719 52.037 0.008 0.000 0.764 38 A CB 0.303 19.308 19.000 0.008 0.000 1.002 38 A HN 0.652 nan 8.150 nan 0.000 0.502 39 D N 2.309 122.715 120.400 0.010 0.000 2.349 39 D HA 0.032 4.673 4.640 0.000 0.000 0.266 39 D C 1.044 177.352 176.300 0.013 0.000 1.293 39 D CA 0.293 54.300 54.000 0.011 0.000 0.926 39 D CB 0.719 41.525 40.800 0.011 0.000 1.090 39 D HN 0.194 nan 8.370 nan 0.000 0.502 40 V N 4.534 124.455 119.914 0.012 0.000 2.720 40 V HA -0.160 3.960 4.120 0.000 0.000 0.256 40 V C 0.914 177.018 176.094 0.017 0.000 1.082 40 V CA 1.385 63.692 62.300 0.012 0.000 1.101 40 V CB -0.273 31.554 31.823 0.007 0.000 0.693 40 V HN 0.524 nan 8.190 nan 0.000 0.479 41 N N 0.671 119.382 118.700 0.017 0.000 2.321 41 N HA 0.322 5.063 4.740 0.000 0.000 0.242 41 N C 0.208 175.730 175.510 0.018 0.000 1.141 41 N CA 0.553 53.615 53.050 0.020 0.000 0.864 41 N CB 0.635 39.132 38.487 0.017 0.000 1.100 41 N HN 0.464 nan 8.380 nan 0.000 0.510 42 A N 0.919 123.752 122.820 0.020 0.000 2.520 42 A HA 0.117 4.437 4.320 0.000 0.000 0.235 42 A C 0.507 178.105 177.584 0.023 0.000 1.065 42 A CA 0.448 52.497 52.037 0.020 0.000 0.764 42 A CB 0.533 19.547 19.000 0.023 0.000 1.002 42 A HN 0.136 nan 8.150 nan 0.000 0.502 43 K N 1.007 121.418 120.400 0.018 0.000 2.270 43 K HA 0.358 4.678 4.320 0.000 0.000 0.255 43 K C -0.892 175.725 176.600 0.029 0.000 0.936 43 K CA -0.759 55.539 56.287 0.017 0.000 0.809 43 K CB 1.500 34.001 32.500 0.001 0.000 1.131 43 K HN 0.894 nan 8.250 nan 0.000 0.427 44 D N 0.535 120.967 120.400 0.052 0.000 2.506 44 D HA -0.049 4.592 4.640 0.000 0.000 0.272 44 D C 0.919 177.256 176.300 0.062 0.000 1.214 44 D CA -0.367 53.683 54.000 0.084 0.000 1.067 44 D CB 0.464 41.354 40.800 0.151 0.000 1.117 44 D HN 0.633 nan 8.370 nan 0.000 0.578 45 E N -0.852 119.371 120.200 0.038 0.000 2.265 45 E HA -0.254 4.097 4.350 0.000 0.000 0.196 45 E C 0.976 177.467 176.600 -0.182 0.000 0.996 45 E CA 0.996 57.334 56.400 -0.103 0.000 0.832 45 E CB -0.624 28.960 29.700 -0.194 0.000 0.756 45 E HN 0.555 nan 8.360 nan 0.000 0.491 46 Y N 0.647 120.924 120.300 -0.038 0.000 2.529 46 Y HA 0.248 4.798 4.550 0.000 0.000 0.290 46 Y C 1.739 177.584 175.900 -0.091 0.000 1.177 46 Y CA 0.502 58.566 58.100 -0.059 0.000 1.305 46 Y CB 0.414 38.842 38.460 -0.054 0.000 1.047 46 Y HN 0.252 nan 8.280 nan 0.000 0.522 47 G N 0.414 109.236 108.800 0.038 0.000 2.143 47 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 47 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 47 G C -0.162 174.697 174.900 -0.069 0.000 0.991 47 G CA 0.126 45.211 45.100 -0.026 0.000 0.689 47 G HN 0.283 nan 8.290 nan 0.000 0.522 48 L N 0.750 121.944 121.223 -0.049 0.000 2.334 48 L HA 0.780 5.121 4.340 0.000 0.000 0.272 48 L C 1.014 177.875 176.870 -0.015 0.000 1.020 48 L CA -0.490 54.274 54.840 -0.127 0.000 0.812 48 L CB 1.856 43.806 42.059 -0.182 0.000 1.264 48 L HN 0.312 nan 8.230 nan 0.000 0.439 49 T N -2.593 111.970 114.554 0.015 0.000 2.952 49 T HA 0.403 4.753 4.350 0.000 0.000 0.286 49 T C -2.179 172.584 174.700 0.105 0.000 1.024 49 T CA -2.019 60.117 62.100 0.060 0.000 1.029 49 T CB 1.921 70.823 68.868 0.057 0.000 1.094 49 T HN 0.262 nan 8.240 nan 0.000 0.515 50 P HA -0.076 nan 4.420 nan 0.000 0.216 50 P C 1.684 179.041 177.300 0.095 0.000 1.153 50 P CA 0.371 63.523 63.100 0.085 0.000 0.858 50 P CB -0.043 31.691 31.700 0.056 0.000 0.789 51 L N -1.618 119.656 121.223 0.084 0.000 2.042 51 L HA -0.188 4.152 4.340 0.000 0.000 0.210 51 L C 2.381 179.308 176.870 0.097 0.000 1.076 51 L CA 1.808 56.688 54.840 0.068 0.000 0.749 51 L CB -1.500 40.590 42.059 0.052 0.000 0.893 51 L HN -0.072 nan 8.230 nan 0.000 0.432 52 Y N -0.649 119.657 120.300 0.010 0.000 2.163 52 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 52 Y C 2.238 178.128 175.900 -0.017 0.000 1.136 52 Y CA 1.939 60.043 58.100 0.006 0.000 1.147 52 Y CB -0.193 38.274 38.460 0.012 0.000 0.987 52 Y HN 0.175 nan 8.280 nan 0.000 0.509 53 L N -0.460 120.888 121.223 0.207 0.000 2.046 53 L HA -0.206 4.134 4.340 0.000 0.000 0.208 53 L C 2.764 179.657 176.870 0.038 0.000 1.077 53 L CA 1.172 56.069 54.840 0.095 0.000 0.747 53 L CB -0.908 41.240 42.059 0.149 0.000 0.896 53 L HN 0.331 nan 8.230 nan 0.000 0.432 54 A N -0.541 122.334 122.820 0.093 0.000 1.898 54 A HA -0.184 4.137 4.320 0.000 0.000 0.216 54 A C 2.360 179.931 177.584 -0.021 0.000 1.181 54 A CA 2.211 54.327 52.037 0.132 0.000 0.620 54 A CB -0.907 18.167 19.000 0.124 0.000 0.819 54 A HN 0.368 nan 8.150 nan 0.000 0.442 55 T N 0.570 115.069 114.554 -0.092 0.000 2.652 55 T HA -0.120 4.230 4.350 0.000 0.000 0.267 55 T C 2.235 176.803 174.700 -0.220 0.000 1.039 55 T CA 1.895 63.894 62.100 -0.168 0.000 1.153 55 T CB -0.609 68.156 68.868 -0.171 0.000 0.863 55 T HN 0.635 nan 8.240 nan 0.000 0.428 56 A N 1.359 123.981 122.820 -0.329 0.000 1.958 56 A HA -0.235 4.085 4.320 0.000 0.000 0.221 56 A C 2.000 179.402 177.584 -0.304 0.000 1.178 56 A CA 1.736 53.555 52.037 -0.363 0.000 0.642 56 A CB -0.772 17.936 19.000 -0.487 0.000 0.816 56 A HN 0.591 nan 8.150 nan 0.000 0.453 57 H N -1.583 117.343 119.070 -0.240 0.000 2.539 57 H HA 0.246 4.802 4.556 0.000 0.000 0.269 57 H C 1.657 176.706 175.328 -0.465 0.000 0.980 57 H CA 0.533 56.345 56.048 -0.393 0.000 1.152 57 H CB -0.075 29.279 29.762 -0.679 0.000 1.407 57 H HN 0.656 nan 8.280 nan 0.000 0.564 58 G N 1.453 110.135 108.800 -0.197 0.000 2.176 58 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 58 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 58 G C -0.306 174.518 174.900 -0.126 0.000 1.024 58 G CA -0.112 44.921 45.100 -0.113 0.000 0.755 58 G HN 0.454 nan 8.290 nan 0.000 0.507 59 H N 0.029 119.087 119.070 -0.019 0.000 3.014 59 H HA 0.309 4.865 4.556 0.000 0.000 0.266 59 H C 1.575 176.861 175.328 -0.071 0.000 1.455 59 H CA -0.042 55.997 56.048 -0.015 0.000 1.402 59 H CB 0.756 30.525 29.762 0.012 0.000 1.626 59 H HN 0.286 nan 8.280 nan 0.000 0.520 60 L N 2.553 123.789 121.223 0.022 0.000 1.989 60 L HA -0.151 4.189 4.340 0.000 0.000 0.211 60 L C 1.985 178.860 176.870 0.009 0.000 1.071 60 L CA 1.802 56.619 54.840 -0.039 0.000 0.749 60 L CB -0.098 41.979 42.059 0.030 0.000 0.890 60 L HN 0.425 nan 8.230 nan 0.000 0.431 61 E N -0.104 120.117 120.200 0.036 0.000 2.097 61 E HA -0.262 4.088 4.350 0.000 0.000 0.196 61 E C 2.337 178.941 176.600 0.007 0.000 1.000 61 E CA 2.065 58.477 56.400 0.020 0.000 0.804 61 E CB -0.354 29.355 29.700 0.015 0.000 0.740 61 E HN 0.626 nan 8.360 nan 0.000 0.454 62 I N 0.676 121.256 120.570 0.016 0.000 2.252 62 I HA -0.231 3.939 4.170 0.000 0.000 0.245 62 I C 2.518 178.636 176.117 0.002 0.000 1.102 62 I CA 0.608 61.915 61.300 0.010 0.000 1.385 62 I CB -0.229 37.787 38.000 0.027 0.000 1.064 62 I HN -0.067 nan 8.210 nan 0.000 0.414 63 V N 0.905 120.819 119.914 -0.001 0.000 2.287 63 V HA -0.317 3.803 4.120 0.000 0.000 0.248 63 V C 2.371 178.425 176.094 -0.067 0.000 1.053 63 V CA 2.059 64.337 62.300 -0.038 0.000 1.027 63 V CB -0.658 31.126 31.823 -0.065 0.000 0.646 63 V HN 0.454 nan 8.190 nan 0.000 0.447 64 E N -0.387 119.784 120.200 -0.047 0.000 2.051 64 E HA -0.188 4.162 4.350 0.000 0.000 0.192 64 E C 2.252 178.813 176.600 -0.064 0.000 0.991 64 E CA 1.573 57.943 56.400 -0.049 0.000 0.799 64 E CB -0.263 29.439 29.700 0.003 0.000 0.748 64 E HN 0.455 nan 8.360 nan 0.000 0.449 65 V N 1.584 121.477 119.914 -0.036 0.000 2.295 65 V HA -0.272 3.849 4.120 0.000 0.000 0.246 65 V C 2.354 178.421 176.094 -0.046 0.000 1.049 65 V CA 1.563 63.846 62.300 -0.028 0.000 1.024 65 V CB -0.475 31.340 31.823 -0.014 0.000 0.648 65 V HN 0.258 nan 8.190 nan 0.000 0.447 66 L N -0.793 120.400 121.223 -0.050 0.000 2.012 66 L HA -0.218 4.122 4.340 0.000 0.000 0.210 66 L C 2.440 179.252 176.870 -0.097 0.000 1.073 66 L CA 1.612 56.422 54.840 -0.050 0.000 0.748 66 L CB -0.619 41.422 42.059 -0.031 0.000 0.891 66 L HN 0.295 nan 8.230 nan 0.000 0.431 67 L N -0.379 120.730 121.223 -0.190 0.000 2.042 67 L HA -0.242 4.098 4.340 0.000 0.000 0.210 67 L C 2.603 179.286 176.870 -0.311 0.000 1.076 67 L CA 1.423 56.034 54.840 -0.382 0.000 0.749 67 L CB -0.480 41.087 42.059 -0.821 0.000 0.893 67 L HN 0.215 nan 8.230 nan 0.000 0.432 68 K N -0.197 120.093 120.400 -0.183 0.000 2.209 68 K HA -0.086 4.234 4.320 0.000 0.000 0.204 68 K C 1.163 177.770 176.600 0.011 0.000 1.048 68 K CA 0.845 57.132 56.287 -0.001 0.000 0.940 68 K CB -0.056 32.459 32.500 0.026 0.000 0.729 68 K HN 0.341 nan 8.250 nan 0.000 0.451 69 N N -0.073 118.617 118.700 -0.017 0.000 2.295 69 N HA 0.029 4.770 4.740 0.000 0.000 0.221 69 N C 0.246 175.756 175.510 0.000 0.000 1.129 69 N CA 0.626 53.675 53.050 -0.002 0.000 0.836 69 N CB 1.383 39.868 38.487 -0.004 0.000 1.040 69 N HN 0.321 nan 8.380 nan 0.000 0.494 70 G N 0.568 109.368 108.800 -0.000 0.000 2.132 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 70 G C 0.278 175.180 174.900 0.004 0.000 0.989 70 G CA 0.023 45.131 45.100 0.013 0.000 0.676 70 G HN 0.527 nan 8.290 nan 0.000 0.522 71 A N 0.018 122.828 122.820 -0.016 0.000 2.531 71 A HA 0.450 4.770 4.320 0.000 0.000 0.236 71 A C 0.562 178.150 177.584 0.007 0.000 1.062 71 A CA 0.747 52.780 52.037 -0.007 0.000 0.760 71 A CB 0.332 19.321 19.000 -0.019 0.000 0.995 71 A HN 0.582 nan 8.150 nan 0.000 0.501 72 D N 2.164 122.577 120.400 0.021 0.000 2.344 72 D HA 0.184 4.824 4.640 0.000 0.000 0.253 72 D C 1.341 177.666 176.300 0.042 0.000 1.255 72 D CA 0.253 54.272 54.000 0.031 0.000 0.894 72 D CB 0.698 41.516 40.800 0.030 0.000 1.067 72 D HN 0.394 nan 8.370 nan 0.000 0.492 73 V N 2.037 121.978 119.914 0.045 0.000 3.078 73 V HA -0.080 4.040 4.120 0.000 0.000 0.265 73 V C 1.059 177.194 176.094 0.068 0.000 1.122 73 V CA 0.995 63.328 62.300 0.055 0.000 1.141 73 V CB -0.460 31.398 31.823 0.058 0.000 0.735 73 V HN 0.386 nan 8.190 nan 0.000 0.498 74 N N 1.270 120.007 118.700 0.061 0.000 2.280 74 N HA 0.336 5.077 4.740 0.000 0.000 0.192 74 N C 0.859 176.408 175.510 0.064 0.000 1.109 74 N CA 0.743 53.831 53.050 0.064 0.000 0.855 74 N CB 0.388 38.904 38.487 0.048 0.000 0.974 74 N HN 0.646 nan 8.380 nan 0.000 0.482 75 A N 1.244 124.102 122.820 0.063 0.000 2.540 75 A HA 0.314 4.634 4.320 0.000 0.000 0.239 75 A C 0.654 178.278 177.584 0.067 0.000 1.061 75 A CA -0.130 51.937 52.037 0.050 0.000 0.758 75 A CB 0.108 19.138 19.000 0.051 0.000 0.991 75 A HN 0.081 nan 8.150 nan 0.000 0.502 76 V N 0.666 120.591 119.914 0.018 0.000 2.960 76 V HA 0.758 4.878 4.120 0.000 0.000 0.315 76 V C -0.237 175.798 176.094 -0.099 0.000 1.087 76 V CA -0.602 61.706 62.300 0.015 0.000 0.982 76 V CB 1.827 33.658 31.823 0.014 0.000 1.039 76 V HN 0.968 nan 8.190 nan 0.000 0.437 77 D N 2.768 123.095 120.400 -0.123 0.000 2.496 77 D HA 0.532 5.172 4.640 0.000 0.000 0.283 77 D C 1.248 177.467 176.300 -0.135 0.000 1.214 77 D CA 0.106 53.959 54.000 -0.244 0.000 1.089 77 D CB 0.710 41.304 40.800 -0.344 0.000 1.141 77 D HN 0.771 nan 8.370 nan 0.000 0.580 78 A N -0.576 122.163 122.820 -0.136 0.000 2.015 78 A HA 0.001 4.322 4.320 0.000 0.000 0.219 78 A C 2.154 179.669 177.584 -0.114 0.000 1.163 78 A CA 1.412 53.385 52.037 -0.106 0.000 0.646 78 A CB -1.084 17.864 19.000 -0.086 0.000 0.806 78 A HN 0.609 nan 8.150 nan 0.000 0.448 79 I N -4.853 115.636 120.570 -0.135 0.000 3.875 79 I HA 0.469 4.639 4.170 0.000 0.000 0.329 79 I C 1.123 177.180 176.117 -0.100 0.000 1.295 79 I CA 0.514 61.725 61.300 -0.149 0.000 1.129 79 I CB -0.211 37.655 38.000 -0.224 0.000 1.008 79 I HN 0.290 nan 8.210 nan 0.000 0.413 80 G N 1.274 110.035 108.800 -0.064 0.000 2.143 80 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 80 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 80 G C -0.102 174.798 174.900 -0.000 0.000 0.991 80 G CA -0.276 44.801 45.100 -0.038 0.000 0.689 80 G HN 0.330 nan 8.290 nan 0.000 0.522 81 F N 2.741 122.573 119.950 -0.197 0.000 2.541 81 F HA 0.426 4.954 4.527 0.000 0.000 0.378 81 F C 1.720 177.572 175.800 0.086 0.000 1.068 81 F CA -0.127 57.773 58.000 -0.167 0.000 1.199 81 F CB 0.485 39.511 39.000 0.043 0.000 1.091 81 F HN 0.264 nan 8.300 nan 0.000 0.555 82 T N 2.459 117.196 114.554 0.305 0.000 2.816 82 T HA 0.258 4.608 4.350 0.000 0.000 0.282 82 T C -1.819 173.041 174.700 0.268 0.000 0.993 82 T CA -1.713 60.569 62.100 0.303 0.000 0.994 82 T CB 1.283 70.314 68.868 0.271 0.000 1.025 82 T HN 0.262 nan 8.240 nan 0.000 0.529 83 P HA -0.058 nan 4.420 nan 0.000 0.217 83 P C 1.589 178.897 177.300 0.015 0.000 1.148 83 P CA 0.350 63.498 63.100 0.079 0.000 0.828 83 P CB -0.059 31.679 31.700 0.063 0.000 0.783 84 L N -1.312 119.917 121.223 0.011 0.000 2.046 84 L HA -0.175 4.165 4.340 0.000 0.000 0.208 84 L C 2.157 178.937 176.870 -0.151 0.000 1.077 84 L CA 2.021 56.820 54.840 -0.068 0.000 0.747 84 L CB -1.228 40.774 42.059 -0.096 0.000 0.896 84 L HN 0.019 nan 8.230 nan 0.000 0.432 85 H N -1.712 117.223 119.070 -0.225 0.000 2.352 85 H HA -0.185 4.371 4.556 0.000 0.000 0.299 85 H C 1.930 176.977 175.328 -0.468 0.000 1.097 85 H CA 2.019 57.735 56.048 -0.554 0.000 1.311 85 H CB -0.187 28.882 29.762 -1.155 0.000 1.377 85 H HN 0.247 nan 8.280 nan 0.000 0.504 86 L N 0.330 121.504 121.223 -0.082 0.000 2.056 86 L HA -0.051 4.289 4.340 0.000 0.000 0.207 86 L C 2.356 179.273 176.870 0.077 0.000 1.078 86 L CA 1.665 56.545 54.840 0.067 0.000 0.749 86 L CB -0.883 41.114 42.059 -0.102 0.000 0.901 86 L HN 0.280 nan 8.230 nan 0.000 0.433 87 A N -0.729 122.094 122.820 0.005 0.000 1.902 87 A HA -0.096 4.224 4.320 0.000 0.000 0.217 87 A C 2.444 180.056 177.584 0.047 0.000 1.181 87 A CA 1.634 53.689 52.037 0.029 0.000 0.623 87 A CB -1.065 17.937 19.000 0.004 0.000 0.818 87 A HN 0.511 nan 8.150 nan 0.000 0.443 88 A N -1.198 121.625 122.820 0.005 0.000 1.940 88 A HA -0.075 4.245 4.320 0.000 0.000 0.219 88 A C 2.043 179.656 177.584 0.048 0.000 1.176 88 A CA 1.642 53.675 52.037 -0.007 0.000 0.631 88 A CB -0.687 18.267 19.000 -0.075 0.000 0.814 88 A HN 0.677 nan 8.150 nan 0.000 0.446 89 F N 1.291 121.234 119.950 -0.013 0.000 2.084 89 F HA -0.125 4.402 4.527 0.000 0.000 0.296 89 F C 2.032 177.855 175.800 0.038 0.000 1.111 89 F CA 1.898 59.937 58.000 0.065 0.000 1.224 89 F CB -0.218 38.912 39.000 0.217 0.000 0.991 89 F HN 0.321 nan 8.300 nan 0.000 0.471 90 I N -1.882 118.786 120.570 0.163 0.000 2.761 90 I HA 0.247 4.417 4.170 0.000 0.000 0.261 90 I C 1.543 177.644 176.117 -0.027 0.000 1.198 90 I CA 0.985 62.316 61.300 0.052 0.000 1.482 90 I CB -0.938 37.144 38.000 0.136 0.000 1.100 90 I HN 0.309 nan 8.210 nan 0.000 0.445 91 G N 1.584 110.378 108.800 -0.010 0.000 2.165 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 91 G C 0.020 174.919 174.900 -0.002 0.000 1.035 91 G CA 0.180 45.261 45.100 -0.032 0.000 0.744 91 G HN 0.701 nan 8.290 nan 0.000 0.501 92 H N 0.423 119.479 119.070 -0.024 0.000 2.820 92 H HA 0.395 4.951 4.556 0.000 0.000 0.278 92 H C 1.452 176.773 175.328 -0.012 0.000 1.142 92 H CA -0.187 55.851 56.048 -0.016 0.000 1.346 92 H CB 0.932 30.685 29.762 -0.014 0.000 1.438 92 H HN 0.194 nan 8.280 nan 0.000 0.473 93 L N 4.496 125.746 121.223 0.044 0.000 1.994 93 L HA -0.134 4.207 4.340 0.000 0.000 0.208 93 L C 2.101 179.059 176.870 0.146 0.000 1.071 93 L CA 1.769 56.645 54.840 0.061 0.000 0.745 93 L CB -0.195 41.857 42.059 -0.010 0.000 0.892 93 L HN 0.633 nan 8.230 nan 0.000 0.431 94 E N -0.627 119.711 120.200 0.230 0.000 2.110 94 E HA -0.219 4.131 4.350 0.000 0.000 0.193 94 E C 2.312 179.018 176.600 0.175 0.000 0.988 94 E CA 1.525 58.053 56.400 0.214 0.000 0.804 94 E CB -0.163 29.682 29.700 0.242 0.000 0.745 94 E HN 0.546 nan 8.360 nan 0.000 0.458 95 I N 1.062 121.747 120.570 0.191 0.000 2.252 95 I HA -0.257 3.913 4.170 0.000 0.000 0.245 95 I C 2.585 178.713 176.117 0.019 0.000 1.102 95 I CA 0.826 62.091 61.300 -0.058 0.000 1.385 95 I CB -0.302 37.496 38.000 -0.337 0.000 1.064 95 I HN 0.063 nan 8.210 nan 0.000 0.414 96 A N 0.633 123.492 122.820 0.064 0.000 1.883 96 A HA -0.265 4.055 4.320 0.000 0.000 0.217 96 A C 2.179 179.788 177.584 0.042 0.000 1.186 96 A CA 1.948 54.008 52.037 0.040 0.000 0.624 96 A CB -0.674 18.349 19.000 0.039 0.000 0.822 96 A HN 0.459 nan 8.150 nan 0.000 0.444 97 E N -0.885 119.349 120.200 0.056 0.000 2.058 97 E HA -0.152 4.198 4.350 0.000 0.000 0.194 97 E C 1.978 178.615 176.600 0.062 0.000 0.997 97 E CA 1.298 57.728 56.400 0.051 0.000 0.801 97 E CB -0.365 29.367 29.700 0.052 0.000 0.746 97 E HN 0.375 nan 8.360 nan 0.000 0.450 98 V N 1.163 121.123 119.914 0.076 0.000 2.427 98 V HA -0.198 3.922 4.120 0.000 0.000 0.248 98 V C 2.060 178.256 176.094 0.170 0.000 1.051 98 V CA 1.270 63.645 62.300 0.126 0.000 1.048 98 V CB -0.189 31.700 31.823 0.111 0.000 0.666 98 V HN 0.238 nan 8.190 nan 0.000 0.456 99 L N -0.765 120.512 121.223 0.089 0.000 2.017 99 L HA -0.201 4.139 4.340 0.000 0.000 0.208 99 L C 2.424 179.349 176.870 0.091 0.000 1.073 99 L CA 1.828 56.715 54.840 0.080 0.000 0.745 99 L CB -0.533 41.545 42.059 0.031 0.000 0.894 99 L HN 0.309 nan 8.230 nan 0.000 0.432 100 L N -0.452 120.805 121.223 0.058 0.000 2.079 100 L HA -0.245 4.095 4.340 0.000 0.000 0.210 100 L C 2.582 179.468 176.870 0.027 0.000 1.081 100 L CA 1.386 56.247 54.840 0.035 0.000 0.752 100 L CB -0.527 41.543 42.059 0.019 0.000 0.896 100 L HN 0.202 nan 8.230 nan 0.000 0.433 101 K N -0.944 119.473 120.400 0.029 0.000 2.147 101 K HA -0.122 4.198 4.320 0.000 0.000 0.205 101 K C 1.374 177.877 176.600 -0.162 0.000 1.049 101 K CA 0.893 57.146 56.287 -0.056 0.000 0.936 101 K CB -0.100 32.363 32.500 -0.062 0.000 0.722 101 K HN 0.449 nan 8.250 nan 0.000 0.446 102 H N -0.742 118.331 119.070 0.006 0.000 2.537 102 H HA 0.111 4.668 4.556 0.000 0.000 0.295 102 H C 0.755 176.088 175.328 0.008 0.000 1.054 102 H CA 0.604 56.657 56.048 0.007 0.000 1.156 102 H CB 0.678 30.446 29.762 0.010 0.000 1.468 102 H HN 0.446 nan 8.280 nan 0.000 0.551 103 G N 1.025 109.864 108.800 0.065 0.000 2.136 103 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 103 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 103 G C 0.551 175.478 174.900 0.045 0.000 0.989 103 G CA 0.092 45.218 45.100 0.044 0.000 0.682 103 G HN 0.646 nan 8.290 nan 0.000 0.522 104 A N 0.032 122.882 122.820 0.050 0.000 2.540 104 A HA 0.433 4.753 4.320 0.000 0.000 0.239 104 A C 0.543 178.137 177.584 0.015 0.000 1.061 104 A CA 0.807 52.864 52.037 0.034 0.000 0.758 104 A CB 0.333 19.348 19.000 0.025 0.000 0.991 104 A HN 0.533 nan 8.150 nan 0.000 0.502 105 D N 2.564 122.973 120.400 0.015 0.000 2.336 105 D HA 0.146 4.786 4.640 0.000 0.000 0.249 105 D C 0.862 177.152 176.300 -0.017 0.000 1.213 105 D CA -0.069 53.935 54.000 0.008 0.000 0.870 105 D CB 1.236 42.051 40.800 0.025 0.000 1.076 105 D HN 0.138 nan 8.370 nan 0.000 0.483 106 V N 4.601 124.502 119.914 -0.022 0.000 2.913 106 V HA -0.128 3.993 4.120 0.000 0.000 0.260 106 V C 1.168 177.244 176.094 -0.030 0.000 1.098 106 V CA 1.244 63.521 62.300 -0.038 0.000 1.121 106 V CB -0.326 31.479 31.823 -0.030 0.000 0.714 106 V HN 0.509 nan 8.190 nan 0.000 0.487 107 N N 0.493 119.188 118.700 -0.008 0.000 2.280 107 N HA 0.215 4.955 4.740 0.000 0.000 0.192 107 N C 0.636 176.173 175.510 0.045 0.000 1.109 107 N CA 0.642 53.700 53.050 0.013 0.000 0.855 107 N CB 0.226 38.719 38.487 0.011 0.000 0.974 107 N HN 0.433 nan 8.380 nan 0.000 0.482 108 A N 1.137 123.988 122.820 0.052 0.000 2.548 108 A HA 0.067 4.387 4.320 0.000 0.000 0.247 108 A C 0.292 178.014 177.584 0.229 0.000 1.067 108 A CA 0.245 52.359 52.037 0.130 0.000 0.757 108 A CB 0.114 19.213 19.000 0.165 0.000 0.996 108 A HN 0.215 nan 8.150 nan 0.000 0.504 109 Q N 1.388 121.301 119.800 0.188 0.000 2.282 109 Q HA 0.354 4.694 4.340 0.000 0.000 0.260 109 Q C -0.376 175.689 176.000 0.108 0.000 0.964 109 Q CA -0.903 55.017 55.803 0.196 0.000 0.880 109 Q CB 1.650 30.460 28.738 0.120 0.000 1.286 109 Q HN 0.903 nan 8.270 nan 0.000 0.445 110 D N 1.068 121.502 120.400 0.056 0.000 2.356 110 D HA -0.071 4.569 4.640 0.000 0.000 0.258 110 D C 0.760 177.031 176.300 -0.048 0.000 1.279 110 D CA -0.239 53.729 54.000 -0.054 0.000 1.016 110 D CB 0.563 41.377 40.800 0.023 0.000 1.107 110 D HN 0.481 nan 8.370 nan 0.000 0.544 111 K N -1.254 119.046 120.400 -0.166 0.000 2.211 111 K HA -0.136 4.184 4.320 0.000 0.000 0.204 111 K C 0.810 177.080 176.600 -0.550 0.000 1.047 111 K CA 1.082 57.116 56.287 -0.422 0.000 0.935 111 K CB -0.233 31.867 32.500 -0.667 0.000 0.728 111 K HN 0.399 nan 8.250 nan 0.000 0.452 112 F N -0.663 119.312 119.950 0.041 0.000 2.654 112 F HA 0.316 4.844 4.527 0.000 0.000 0.303 112 F C 1.159 176.999 175.800 0.065 0.000 1.099 112 F CA 0.141 58.170 58.000 0.048 0.000 1.270 112 F CB 1.244 40.272 39.000 0.047 0.000 1.024 112 F HN 0.187 nan 8.300 nan 0.000 0.548 113 G N 0.150 109.048 108.800 0.163 0.000 2.157 113 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 113 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 113 G C 0.184 175.187 174.900 0.172 0.000 0.982 113 G CA -0.428 44.756 45.100 0.141 0.000 0.650 113 G HN 0.052 nan 8.290 nan 0.000 0.527 114 K N 1.914 122.447 120.400 0.221 0.000 2.201 114 K HA 0.575 4.895 4.320 0.000 0.000 0.278 114 K C 0.978 177.764 176.600 0.310 0.000 1.027 114 K CA 0.238 56.672 56.287 0.245 0.000 0.909 114 K CB 1.204 33.870 32.500 0.277 0.000 1.062 114 K HN 0.522 nan 8.250 nan 0.000 0.465 115 T N -1.818 112.873 114.554 0.228 0.000 2.847 115 T HA 0.377 4.727 4.350 0.000 0.000 0.279 115 T C 1.495 176.175 174.700 -0.033 0.000 0.984 115 T CA -0.237 61.945 62.100 0.137 0.000 0.988 115 T CB 1.217 70.146 68.868 0.102 0.000 1.040 115 T HN 0.409 nan 8.240 nan 0.000 0.528 116 A N 0.686 123.266 122.820 -0.399 0.000 1.917 116 A HA -0.024 4.296 4.320 0.000 0.000 0.219 116 A C 1.930 179.466 177.584 -0.079 0.000 1.182 116 A CA 1.811 53.628 52.037 -0.367 0.000 0.633 116 A CB -1.378 17.383 19.000 -0.398 0.000 0.819 116 A HN 0.904 nan 8.150 nan 0.000 0.448 117 F N 1.442 121.324 119.950 -0.112 0.000 2.065 117 F HA -0.259 4.269 4.527 0.001 0.000 0.298 117 F C 1.865 177.657 175.800 -0.014 0.000 1.112 117 F CA 2.347 60.317 58.000 -0.050 0.000 1.212 117 F CB -0.307 38.672 39.000 -0.036 0.000 0.975 117 F HN 0.268 nan 8.300 nan 0.000 0.476 118 D N 0.552 120.964 120.400 0.021 0.000 2.123 118 D HA -0.200 4.441 4.640 0.000 0.000 0.196 118 D C 2.449 178.709 176.300 -0.067 0.000 0.992 118 D CA 1.511 55.491 54.000 -0.034 0.000 0.833 118 D CB -0.296 40.578 40.800 0.123 0.000 0.954 118 D HN 0.266 nan 8.370 nan 0.000 0.455 119 I N 1.267 121.836 120.570 -0.003 0.000 2.252 119 I HA -0.204 3.966 4.170 0.000 0.000 0.245 119 I C 2.632 178.732 176.117 -0.029 0.000 1.102 119 I CA 0.968 62.307 61.300 0.064 0.000 1.385 119 I CB -1.370 36.685 38.000 0.092 0.000 1.064 119 I HN 0.003 nan 8.210 nan 0.000 0.414 120 S N 1.316 116.939 115.700 -0.129 0.000 2.368 120 S HA -0.134 4.336 4.470 0.000 0.000 0.225 120 S C 2.056 176.523 174.600 -0.221 0.000 1.030 120 S CA 0.861 58.962 58.200 -0.164 0.000 0.999 120 S CB -0.623 62.482 63.200 -0.160 0.000 0.844 120 S HN 0.250 nan 8.310 nan 0.000 0.459 121 I N 2.831 123.188 120.570 -0.355 0.000 2.226 121 I HA -0.058 4.113 4.170 0.000 0.000 0.245 121 I C 2.856 178.874 176.117 -0.164 0.000 1.100 121 I CA 1.516 62.628 61.300 -0.314 0.000 1.374 121 I CB -2.137 35.581 38.000 -0.470 0.000 1.057 121 I HN 0.515 nan 8.210 nan 0.000 0.413 122 G N 0.860 109.594 108.800 -0.111 0.000 2.470 122 G HA2 -0.201 3.760 3.960 0.000 0.000 0.220 122 G HA3 -0.201 3.760 3.960 0.000 0.000 0.220 122 G C 1.266 176.139 174.900 -0.046 0.000 1.121 122 G CA 0.319 45.396 45.100 -0.039 0.000 0.766 122 G HN 0.406 nan 8.290 nan 0.000 0.553 123 N N 0.365 119.014 118.700 -0.086 0.000 2.238 123 N HA 0.126 4.866 4.740 0.000 0.000 0.222 123 N C 1.380 176.798 175.510 -0.153 0.000 1.133 123 N CA 0.575 53.534 53.050 -0.151 0.000 0.854 123 N CB 0.771 39.092 38.487 -0.277 0.000 1.041 123 N HN 0.302 nan 8.380 nan 0.000 0.510 124 G N 1.686 110.415 108.800 -0.119 0.000 2.225 124 G HA2 -0.303 3.658 3.960 0.000 0.000 0.267 124 G HA3 -0.303 3.658 3.960 0.000 0.000 0.267 124 G C -0.259 174.578 174.900 -0.105 0.000 1.024 124 G CA -0.023 45.015 45.100 -0.103 0.000 0.784 124 G HN 0.440 nan 8.290 nan 0.000 0.507 125 N N 0.645 119.273 118.700 -0.119 0.000 2.918 125 N HA 0.306 5.046 4.740 0.000 0.000 0.247 125 N C 1.190 176.649 175.510 -0.086 0.000 1.117 125 N CA -0.626 52.362 53.050 -0.102 0.000 1.005 125 N CB 0.567 38.990 38.487 -0.107 0.000 1.297 125 N HN 0.194 nan 8.380 nan 0.000 0.513 126 E N 0.953 121.113 120.200 -0.067 0.000 2.072 126 E HA -0.155 4.195 4.350 0.000 0.000 0.191 126 E C 0.769 177.355 176.600 -0.023 0.000 0.985 126 E CA 1.162 57.534 56.400 -0.047 0.000 0.801 126 E CB 0.035 29.714 29.700 -0.034 0.000 0.750 126 E HN 0.509 nan 8.360 nan 0.000 0.452 127 D N 0.867 121.252 120.400 -0.024 0.000 2.117 127 D HA -0.113 4.527 4.640 0.000 0.000 0.197 127 D C 2.141 178.441 176.300 -0.000 0.000 0.987 127 D CA 0.487 54.481 54.000 -0.011 0.000 0.829 127 D CB -0.273 40.515 40.800 -0.020 0.000 0.961 127 D HN 0.080 nan 8.370 nan 0.000 0.460 128 L N 0.352 121.567 121.223 -0.013 0.000 2.056 128 L HA -0.135 4.206 4.340 0.000 0.000 0.207 128 L C 2.266 179.151 176.870 0.025 0.000 1.078 128 L CA 1.265 56.105 54.840 -0.001 0.000 0.749 128 L CB -0.242 41.806 42.059 -0.019 0.000 0.901 128 L HN -0.029 nan 8.230 nan 0.000 0.433 129 A N -0.299 122.521 122.820 -0.001 0.000 1.917 129 A HA -0.305 4.015 4.320 0.000 0.000 0.219 129 A C 2.060 179.772 177.584 0.213 0.000 1.182 129 A CA 2.180 54.252 52.037 0.058 0.000 0.633 129 A CB -0.644 18.293 19.000 -0.105 0.000 0.819 129 A HN 0.584 nan 8.150 nan 0.000 0.448 130 E N -0.400 119.869 120.200 0.115 0.000 2.077 130 E HA -0.197 4.153 4.350 0.000 0.000 0.193 130 E C 2.014 178.660 176.600 0.075 0.000 0.989 130 E CA 1.513 57.971 56.400 0.097 0.000 0.800 130 E CB -0.462 29.269 29.700 0.052 0.000 0.746 130 E HN 0.923 nan 8.360 nan 0.000 0.452 131 I N -1.069 119.537 120.570 0.060 0.000 2.315 131 I HA -0.202 3.968 4.170 0.000 0.000 0.248 131 I C 2.088 178.233 176.117 0.048 0.000 1.117 131 I CA 1.191 62.516 61.300 0.042 0.000 1.404 131 I CB -0.196 37.823 38.000 0.032 0.000 1.071 131 I HN -0.001 nan 8.210 nan 0.000 0.419 132 L N 0.581 121.858 121.223 0.089 0.000 2.056 132 L HA -0.172 4.168 4.340 0.000 0.000 0.207 132 L C 2.823 179.713 176.870 0.034 0.000 1.078 132 L CA 1.441 56.339 54.840 0.097 0.000 0.749 132 L CB -0.726 41.453 42.059 0.200 0.000 0.901 132 L HN 0.330 nan 8.230 nan 0.000 0.433 133 Q N 0.799 120.630 119.800 0.051 0.000 2.181 133 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 133 Q C 2.072 178.014 176.000 -0.095 0.000 0.980 133 Q CA 1.689 57.405 55.803 -0.145 0.000 0.862 133 Q CB -0.143 28.556 28.738 -0.064 0.000 0.905 133 Q HN 0.233 nan 8.270 nan 0.000 0.429 134 K N -1.088 119.293 120.400 -0.031 0.000 2.211 134 K HA -0.010 4.310 4.320 0.000 0.000 0.203 134 K C 0.110 176.687 176.600 -0.038 0.000 1.050 134 K CA 0.441 56.711 56.287 -0.028 0.000 0.945 134 K CB 0.135 32.631 32.500 -0.007 0.000 0.732 134 K HN 0.192 nan 8.250 nan 0.000 0.451 135 L N 0.000 121.198 121.223 -0.041 0.000 2.949 135 L HA 0.000 4.340 4.340 0.000 0.000 0.249 135 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 135 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502