REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xvh_1_A DATA FIRST_RESID 3 DATA SEQUENCE TXGNLQTAIN DKSGTLASQN FLDADEQKRN AYNQAVSAAE TILNXXXXXX DATA SEQUENCE TAKTAVEQAL NNVNNAKHAL NGTQNLNNAK QAAITAINGA SDLNQKQKDA DATA SEQUENCE LKAQANGAQR VSNAQDVQHN ATELNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.002 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 6 N N 0.281 118.982 118.700 0.002 0.000 2.120 6 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 6 N C 2.178 177.691 175.510 0.005 0.000 1.024 6 N CA 1.444 54.496 53.050 0.004 0.000 0.852 6 N CB 0.086 38.575 38.487 0.004 0.000 1.003 6 N HN 0.255 nan 8.380 nan 0.000 0.424 7 L N 2.000 123.223 121.223 0.001 0.000 2.017 7 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 7 L C 2.442 179.311 176.870 -0.003 0.000 1.073 7 L CA 1.663 56.502 54.840 -0.002 0.000 0.745 7 L CB -0.797 41.258 42.059 -0.006 0.000 0.894 7 L HN 0.071 nan 8.230 nan 0.000 0.432 8 Q N -1.171 118.627 119.800 -0.003 0.000 2.135 8 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 8 Q C 2.000 178.001 176.000 0.001 0.000 0.981 8 Q CA 2.574 58.375 55.803 -0.004 0.000 0.856 8 Q CB -0.280 28.455 28.738 -0.004 0.000 0.902 8 Q HN 0.563 nan 8.270 nan 0.000 0.425 9 T N -0.015 114.542 114.554 0.005 0.000 2.720 9 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 9 T C 1.690 176.402 174.700 0.019 0.000 1.037 9 T CA 1.366 63.473 62.100 0.011 0.000 1.144 9 T CB -0.525 68.350 68.868 0.012 0.000 0.864 9 T HN 0.487 nan 8.240 nan 0.000 0.444 10 A N 0.885 123.718 122.820 0.022 0.000 1.898 10 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 10 A C 2.277 179.874 177.584 0.021 0.000 1.181 10 A CA 1.094 53.153 52.037 0.036 0.000 0.620 10 A CB -0.716 18.307 19.000 0.038 0.000 0.819 10 A HN 0.518 nan 8.150 nan 0.000 0.442 11 I N 0.031 120.597 120.570 -0.006 0.000 2.286 11 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 11 I C 1.898 178.007 176.117 -0.013 0.000 1.115 11 I CA 1.501 62.785 61.300 -0.027 0.000 1.392 11 I CB -0.428 37.552 38.000 -0.033 0.000 1.065 11 I HN 0.402 nan 8.210 nan 0.000 0.418 12 N N 0.035 118.734 118.700 -0.002 0.000 2.515 12 N HA -0.147 4.592 4.740 -0.001 0.000 0.185 12 N C 0.923 176.439 175.510 0.009 0.000 1.109 12 N CA 0.303 53.353 53.050 -0.000 0.000 0.903 12 N CB 0.076 38.563 38.487 0.001 0.000 0.969 12 N HN 0.235 nan 8.380 nan 0.000 0.450 13 D N 0.923 121.339 120.400 0.026 0.000 2.339 13 D HA -0.018 4.622 4.640 -0.001 0.000 0.217 13 D C 1.654 177.987 176.300 0.054 0.000 1.050 13 D CA 0.252 54.274 54.000 0.036 0.000 0.856 13 D CB 0.251 41.081 40.800 0.050 0.000 0.922 13 D HN 0.110 nan 8.370 nan 0.000 0.518 14 K N 0.150 120.585 120.400 0.057 0.000 2.001 14 K HA -0.217 4.102 4.320 -0.001 0.000 0.214 14 K C 1.940 178.545 176.600 0.008 0.000 1.050 14 K CA 2.212 58.546 56.287 0.077 0.000 0.934 14 K CB -0.338 32.158 32.500 -0.005 0.000 0.718 14 K HN 0.106 nan 8.250 nan 0.000 0.443 15 S N -0.423 115.268 115.700 -0.016 0.000 2.382 15 S HA -0.069 4.401 4.470 -0.001 0.000 0.228 15 S C 2.238 176.812 174.600 -0.044 0.000 1.027 15 S CA 1.020 59.198 58.200 -0.037 0.000 0.991 15 S CB -0.954 62.231 63.200 -0.024 0.000 0.823 15 S HN 0.550 nan 8.310 nan 0.000 0.469 16 G N 1.117 109.900 108.800 -0.028 0.000 2.408 16 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.217 16 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.217 16 G C 1.465 176.333 174.900 -0.054 0.000 1.150 16 G CA 1.272 46.354 45.100 -0.029 0.000 0.776 16 G HN 0.557 nan 8.290 nan 0.000 0.542 17 T N 1.437 115.944 114.554 -0.078 0.000 2.746 17 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 17 T C 2.331 176.874 174.700 -0.262 0.000 1.039 17 T CA 0.665 62.666 62.100 -0.165 0.000 1.142 17 T CB -0.186 68.541 68.868 -0.235 0.000 0.866 17 T HN 0.130 nan 8.240 nan 0.000 0.444 18 L N 0.551 121.572 121.223 -0.337 0.000 2.362 18 L HA 0.062 4.401 4.340 -0.001 0.000 0.219 18 L C 2.603 179.389 176.870 -0.140 0.000 1.134 18 L CA 0.642 55.143 54.840 -0.564 0.000 0.807 18 L CB -0.438 41.373 42.059 -0.414 0.000 0.927 18 L HN 0.242 nan 8.230 nan 0.000 0.447 19 A N -0.698 122.085 122.820 -0.062 0.000 2.238 19 A HA 0.069 4.389 4.320 -0.001 0.000 0.210 19 A C 1.226 178.832 177.584 0.037 0.000 1.179 19 A CA 0.220 52.263 52.037 0.009 0.000 0.827 19 A CB -0.118 18.879 19.000 -0.006 0.000 0.856 19 A HN 0.374 nan 8.150 nan 0.000 0.488 20 S N -0.813 114.911 115.700 0.040 0.000 2.584 20 S HA 0.196 4.666 4.470 -0.001 0.000 0.273 20 S C 0.903 175.551 174.600 0.080 0.000 1.311 20 S CA -0.192 58.034 58.200 0.043 0.000 1.034 20 S CB 1.244 64.452 63.200 0.013 0.000 0.939 20 S HN 0.346 nan 8.310 nan 0.000 0.513 21 Q N 1.898 121.722 119.800 0.040 0.000 2.181 21 Q HA -0.222 4.117 4.340 -0.001 0.000 0.205 21 Q C 1.554 177.562 176.000 0.012 0.000 0.980 21 Q CA 2.107 57.925 55.803 0.025 0.000 0.862 21 Q CB -0.617 28.125 28.738 0.006 0.000 0.905 21 Q HN 0.913 nan 8.270 nan 0.000 0.429 22 N N -0.369 118.338 118.700 0.012 0.000 2.244 22 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 22 N C 1.437 176.944 175.510 -0.005 0.000 1.016 22 N CA 1.102 54.144 53.050 -0.014 0.000 0.866 22 N CB -0.343 38.127 38.487 -0.027 0.000 0.980 22 N HN 0.282 nan 8.380 nan 0.000 0.430 23 F N 0.477 120.365 119.950 -0.104 0.000 2.118 23 F HA 0.168 4.697 4.527 0.003 0.000 0.293 23 F C 1.799 177.565 175.800 -0.056 0.000 1.102 23 F CA 0.809 58.744 58.000 -0.109 0.000 1.247 23 F CB -0.305 38.611 39.000 -0.140 0.000 1.017 23 F HN -0.014 nan 8.300 nan 0.000 0.475 24 L N 0.081 121.317 121.223 0.021 0.000 2.079 24 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 24 L C 1.231 178.003 176.870 -0.164 0.000 1.081 24 L CA 1.494 56.304 54.840 -0.050 0.000 0.752 24 L CB -0.610 41.499 42.059 0.083 0.000 0.896 24 L HN 0.120 nan 8.230 nan 0.000 0.433 25 D N -0.219 120.104 120.400 -0.127 0.000 2.340 25 D HA 0.195 4.835 4.640 -0.001 0.000 0.217 25 D C 0.758 176.971 176.300 -0.144 0.000 1.081 25 D CA 0.137 54.069 54.000 -0.113 0.000 0.842 25 D CB 0.246 41.007 40.800 -0.064 0.000 0.934 25 D HN 0.167 nan 8.370 nan 0.000 0.511 26 A N 0.758 123.447 122.820 -0.218 0.000 2.406 26 A HA 0.094 4.414 4.320 -0.001 0.000 0.243 26 A C 0.299 177.772 177.584 -0.186 0.000 1.082 26 A CA -0.289 51.628 52.037 -0.200 0.000 0.786 26 A CB 0.366 19.214 19.000 -0.252 0.000 1.029 26 A HN -0.058 nan 8.150 nan 0.000 0.495 27 D N 0.524 120.849 120.400 -0.124 0.000 2.478 27 D HA -0.025 4.615 4.640 -0.001 0.000 0.234 27 D C 1.185 177.418 176.300 -0.112 0.000 1.154 27 D CA 0.439 54.382 54.000 -0.096 0.000 0.874 27 D CB 0.534 41.298 40.800 -0.060 0.000 1.198 27 D HN 0.771 nan 8.370 nan 0.000 0.455 28 E N 1.417 121.565 120.200 -0.088 0.000 2.118 28 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 28 E C 2.008 178.579 176.600 -0.048 0.000 0.992 28 E CA 1.707 58.058 56.400 -0.081 0.000 0.804 28 E CB 0.111 29.780 29.700 -0.050 0.000 0.741 28 E HN 0.538 nan 8.360 nan 0.000 0.458 29 Q N 1.096 120.879 119.800 -0.029 0.000 2.124 29 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 29 Q C 1.852 177.858 176.000 0.011 0.000 0.977 29 Q CA 1.886 57.687 55.803 -0.003 0.000 0.850 29 Q CB -0.562 28.175 28.738 -0.000 0.000 0.901 29 Q HN 0.302 nan 8.270 nan 0.000 0.429 30 K N -0.317 120.077 120.400 -0.010 0.000 2.103 30 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 30 K C 2.493 179.122 176.600 0.048 0.000 1.052 30 K CA 1.016 57.311 56.287 0.014 0.000 0.945 30 K CB -0.021 32.468 32.500 -0.019 0.000 0.722 30 K HN 0.395 nan 8.250 nan 0.000 0.443 31 R N 0.842 121.307 120.500 -0.057 0.000 2.081 31 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 31 R C 1.978 178.416 176.300 0.230 0.000 1.131 31 R CA 1.371 57.453 56.100 -0.030 0.000 0.960 31 R CB -0.381 29.668 30.300 -0.418 0.000 0.856 31 R HN 0.206 nan 8.270 nan 0.000 0.436 32 N N 0.986 119.755 118.700 0.115 0.000 2.084 32 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 32 N C 1.732 177.315 175.510 0.121 0.000 1.030 32 N CA 1.579 54.698 53.050 0.115 0.000 0.849 32 N CB -0.461 38.062 38.487 0.059 0.000 1.012 32 N HN 0.221 nan 8.380 nan 0.000 0.423 33 A N 0.233 123.124 122.820 0.118 0.000 1.908 33 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 33 A C 2.191 179.869 177.584 0.156 0.000 1.181 33 A CA 1.302 53.406 52.037 0.112 0.000 0.627 33 A CB -0.965 18.097 19.000 0.103 0.000 0.818 33 A HN 0.442 nan 8.150 nan 0.000 0.445 34 Y N 1.214 121.585 120.300 0.117 0.000 2.163 34 Y HA -0.179 4.369 4.550 -0.003 0.000 0.288 34 Y C 2.293 178.250 175.900 0.095 0.000 1.136 34 Y CA 1.938 60.114 58.100 0.126 0.000 1.147 34 Y CB -0.300 38.288 38.460 0.214 0.000 0.987 34 Y HN 0.310 nan 8.280 nan 0.000 0.509 35 N N 0.502 119.263 118.700 0.101 0.000 2.069 35 N HA -0.224 4.516 4.740 -0.001 0.000 0.191 35 N C 1.759 177.217 175.510 -0.087 0.000 1.031 35 N CA 2.000 55.029 53.050 -0.035 0.000 0.852 35 N CB -0.482 38.069 38.487 0.106 0.000 1.018 35 N HN 0.594 nan 8.380 nan 0.000 0.423 36 Q N 0.376 120.162 119.800 -0.025 0.000 2.124 36 Q HA -0.001 4.338 4.340 -0.001 0.000 0.202 36 Q C 2.136 178.095 176.000 -0.068 0.000 0.977 36 Q CA 1.512 57.296 55.803 -0.032 0.000 0.850 36 Q CB -0.126 28.613 28.738 0.002 0.000 0.901 36 Q HN 0.397 nan 8.270 nan 0.000 0.429 37 A N 0.269 123.035 122.820 -0.090 0.000 1.898 37 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 37 A C 2.331 179.819 177.584 -0.162 0.000 1.181 37 A CA 1.292 53.269 52.037 -0.100 0.000 0.620 37 A CB -0.691 18.266 19.000 -0.071 0.000 0.819 37 A HN 0.210 nan 8.150 nan 0.000 0.442 38 V N 0.160 119.894 119.914 -0.299 0.000 2.295 38 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 38 V C 2.803 178.800 176.094 -0.162 0.000 1.049 38 V CA 2.370 64.495 62.300 -0.292 0.000 1.024 38 V CB -0.914 30.633 31.823 -0.459 0.000 0.648 38 V HN 0.572 nan 8.190 nan 0.000 0.447 39 S N 0.443 116.066 115.700 -0.129 0.000 2.359 39 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 39 S C 2.259 176.823 174.600 -0.059 0.000 1.035 39 S CA 1.477 59.630 58.200 -0.078 0.000 1.018 39 S CB -0.626 62.541 63.200 -0.055 0.000 0.876 39 S HN 0.662 nan 8.310 nan 0.000 0.448 40 A N 1.674 124.459 122.820 -0.057 0.000 1.908 40 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 40 A C 2.366 179.926 177.584 -0.040 0.000 1.181 40 A CA 1.906 53.919 52.037 -0.041 0.000 0.627 40 A CB -1.126 17.853 19.000 -0.034 0.000 0.818 40 A HN 0.544 nan 8.150 nan 0.000 0.445 41 A N -0.456 122.332 122.820 -0.053 0.000 1.930 41 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 41 A C 1.899 179.458 177.584 -0.041 0.000 1.175 41 A CA 1.540 53.550 52.037 -0.046 0.000 0.627 41 A CB -0.488 18.479 19.000 -0.057 0.000 0.815 41 A HN 0.631 nan 8.150 nan 0.000 0.443 42 E N -0.725 119.445 120.200 -0.050 0.000 2.110 42 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 42 E C 2.006 178.588 176.600 -0.030 0.000 0.988 42 E CA 1.506 57.882 56.400 -0.040 0.000 0.804 42 E CB -0.285 29.388 29.700 -0.046 0.000 0.745 42 E HN 0.587 nan 8.360 nan 0.000 0.458 43 T N 1.271 115.808 114.554 -0.029 0.000 2.684 43 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 43 T C 1.948 176.637 174.700 -0.018 0.000 1.036 43 T CA 1.063 63.150 62.100 -0.022 0.000 1.148 43 T CB -0.204 68.652 68.868 -0.020 0.000 0.863 43 T HN 0.110 nan 8.240 nan 0.000 0.436 44 I N 1.161 121.719 120.570 -0.019 0.000 2.142 44 I HA -0.151 4.019 4.170 -0.001 0.000 0.240 44 I C 2.956 179.064 176.117 -0.014 0.000 1.078 44 I CA 1.298 62.589 61.300 -0.015 0.000 1.343 44 I CB -0.703 37.288 38.000 -0.015 0.000 1.046 44 I HN 0.194 nan 8.210 nan 0.000 0.405 45 L N -0.347 120.866 121.223 -0.017 0.000 2.549 45 L HA -0.004 4.336 4.340 -0.001 0.000 0.229 45 L C 1.018 177.880 176.870 -0.014 0.000 1.158 45 L CA 1.469 56.300 54.840 -0.015 0.000 0.842 45 L CB -1.640 40.409 42.059 -0.017 0.000 0.952 45 L HN 0.256 nan 8.230 nan 0.000 0.452 54 A N 1.774 124.592 122.820 -0.004 0.000 2.462 54 A HA 0.537 4.856 4.320 -0.001 0.000 0.243 54 A C 1.669 179.251 177.584 -0.003 0.000 1.076 54 A CA 0.621 52.656 52.037 -0.003 0.000 0.773 54 A CB 0.224 19.222 19.000 -0.003 0.000 1.010 54 A HN 1.104 nan 8.150 nan 0.000 0.493 55 K N 0.918 121.317 120.400 -0.003 0.000 2.113 55 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 55 K C 1.882 178.481 176.600 -0.002 0.000 1.047 55 K CA 2.312 58.597 56.287 -0.003 0.000 0.928 55 K CB -0.392 32.107 32.500 -0.002 0.000 0.716 55 K HN 0.935 nan 8.250 nan 0.000 0.446 56 T N -1.517 113.036 114.554 -0.002 0.000 2.788 56 T HA -0.075 4.274 4.350 -0.001 0.000 0.268 56 T C 2.015 176.714 174.700 -0.002 0.000 1.044 56 T CA 1.113 63.212 62.100 -0.002 0.000 1.139 56 T CB -0.377 68.490 68.868 -0.002 0.000 0.867 56 T HN 0.279 nan 8.240 nan 0.000 0.454 57 A N 1.103 123.921 122.820 -0.003 0.000 1.897 57 A HA 0.173 4.493 4.320 -0.001 0.000 0.215 57 A C 2.624 180.205 177.584 -0.005 0.000 1.181 57 A CA 1.232 53.267 52.037 -0.004 0.000 0.620 57 A CB -0.918 18.079 19.000 -0.005 0.000 0.821 57 A HN 0.401 nan 8.150 nan 0.000 0.443 58 V N 0.134 120.045 119.914 -0.005 0.000 2.295 58 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 58 V C 2.405 178.496 176.094 -0.004 0.000 1.049 58 V CA 2.259 64.555 62.300 -0.005 0.000 1.024 58 V CB -0.882 30.938 31.823 -0.005 0.000 0.648 58 V HN 0.610 nan 8.190 nan 0.000 0.447 59 E N -0.282 119.916 120.200 -0.003 0.000 2.058 59 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 59 E C 2.386 178.985 176.600 -0.000 0.000 0.997 59 E CA 1.578 57.977 56.400 -0.001 0.000 0.801 59 E CB -0.128 29.571 29.700 -0.001 0.000 0.746 59 E HN 0.646 nan 8.360 nan 0.000 0.450 60 Q N -0.136 119.664 119.800 -0.001 0.000 2.084 60 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 60 Q C 2.128 178.128 176.000 0.000 0.000 0.978 60 Q CA 1.336 57.139 55.803 0.000 0.000 0.844 60 Q CB -0.107 28.631 28.738 -0.000 0.000 0.898 60 Q HN 0.236 nan 8.270 nan 0.000 0.426 61 A N 0.633 123.451 122.820 -0.004 0.000 1.902 61 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 61 A C 2.001 179.582 177.584 -0.006 0.000 1.181 61 A CA 1.280 53.312 52.037 -0.009 0.000 0.623 61 A CB -0.680 18.312 19.000 -0.013 0.000 0.818 61 A HN 0.383 nan 8.150 nan 0.000 0.443 62 L N 0.362 121.584 121.223 -0.001 0.000 2.017 62 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 62 L C 1.865 178.743 176.870 0.013 0.000 1.073 62 L CA 2.526 57.369 54.840 0.005 0.000 0.745 62 L CB -1.013 41.049 42.059 0.004 0.000 0.894 62 L HN 0.380 nan 8.230 nan 0.000 0.432 63 N N -0.072 118.634 118.700 0.011 0.000 2.104 63 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 63 N C 1.599 177.124 175.510 0.026 0.000 1.024 63 N CA 1.459 54.518 53.050 0.015 0.000 0.853 63 N CB -0.278 38.214 38.487 0.009 0.000 1.008 63 N HN 0.404 nan 8.380 nan 0.000 0.424 64 N N -0.333 118.379 118.700 0.021 0.000 2.188 64 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 64 N C 1.657 177.194 175.510 0.045 0.000 1.018 64 N CA 0.580 53.647 53.050 0.028 0.000 0.858 64 N CB -0.413 38.081 38.487 0.012 0.000 0.989 64 N HN 0.075 nan 8.380 nan 0.000 0.426 65 V N 1.864 121.797 119.914 0.033 0.000 2.270 65 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 65 V C 1.901 178.077 176.094 0.138 0.000 1.043 65 V CA 1.396 63.730 62.300 0.058 0.000 1.014 65 V CB -0.546 31.287 31.823 0.017 0.000 0.645 65 V HN 0.274 nan 8.190 nan 0.000 0.447 66 N N 0.947 119.705 118.700 0.097 0.000 2.069 66 N HA -0.153 4.587 4.740 -0.001 0.000 0.191 66 N C 1.670 177.254 175.510 0.123 0.000 1.031 66 N CA 1.585 54.697 53.050 0.103 0.000 0.852 66 N CB -0.654 37.864 38.487 0.052 0.000 1.018 66 N HN 0.464 nan 8.380 nan 0.000 0.423 67 N N 0.991 119.750 118.700 0.098 0.000 2.120 67 N HA -0.052 4.688 4.740 -0.001 0.000 0.188 67 N C 1.629 177.231 175.510 0.154 0.000 1.024 67 N CA 1.191 54.306 53.050 0.108 0.000 0.852 67 N CB -0.472 38.056 38.487 0.069 0.000 1.003 67 N HN 0.256 nan 8.380 nan 0.000 0.424 68 A N 1.099 124.022 122.820 0.172 0.000 1.898 68 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 68 A C 2.172 179.909 177.584 0.255 0.000 1.181 68 A CA 1.355 53.525 52.037 0.221 0.000 0.620 68 A CB -0.429 18.729 19.000 0.263 0.000 0.819 68 A HN 0.250 nan 8.150 nan 0.000 0.442 69 K N -1.310 119.268 120.400 0.296 0.000 2.057 69 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 69 K C 1.993 178.641 176.600 0.081 0.000 1.049 69 K CA 1.801 58.166 56.287 0.129 0.000 0.931 69 K CB -0.303 32.295 32.500 0.162 0.000 0.714 69 K HN 0.655 nan 8.250 nan 0.000 0.440 70 H N -0.377 118.718 119.070 0.042 0.000 2.457 70 H HA 0.036 4.591 4.556 -0.001 0.000 0.294 70 H C 1.478 176.816 175.328 0.017 0.000 1.064 70 H CA 1.505 57.566 56.048 0.021 0.000 1.330 70 H CB 0.083 29.860 29.762 0.026 0.000 1.395 70 H HN 0.330 nan 8.280 nan 0.000 0.541 71 A N 0.498 123.371 122.820 0.088 0.000 2.119 71 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 71 A C 0.903 178.472 177.584 -0.025 0.000 1.153 71 A CA -0.020 52.036 52.037 0.033 0.000 0.692 71 A CB -0.509 18.535 19.000 0.073 0.000 0.799 71 A HN 0.328 nan 8.150 nan 0.000 0.458 72 L N 1.286 122.489 121.223 -0.033 0.000 2.525 72 L HA -0.006 4.334 4.340 -0.001 0.000 0.278 72 L C 0.743 177.559 176.870 -0.090 0.000 1.218 72 L CA 0.063 54.866 54.840 -0.063 0.000 0.878 72 L CB 0.152 42.171 42.059 -0.066 0.000 1.127 72 L HN 0.613 nan 8.230 nan 0.000 0.492 73 N N 1.095 119.742 118.700 -0.088 0.000 2.305 73 N HA 0.046 4.786 4.740 -0.001 0.000 0.248 73 N C 1.004 176.468 175.510 -0.076 0.000 1.290 73 N CA 0.243 53.244 53.050 -0.082 0.000 0.873 73 N CB 0.349 38.795 38.487 -0.067 0.000 1.261 73 N HN 0.586 nan 8.380 nan 0.000 0.504 74 G N 1.017 109.767 108.800 -0.083 0.000 2.469 74 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 74 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 74 G C 1.220 176.089 174.900 -0.052 0.000 1.150 74 G CA 1.755 46.812 45.100 -0.072 0.000 0.763 74 G HN 0.361 nan 8.290 nan 0.000 0.561 75 T N 0.488 115.013 114.554 -0.049 0.000 2.674 75 T HA -0.194 4.156 4.350 -0.001 0.000 0.265 75 T C 2.329 177.007 174.700 -0.037 0.000 1.039 75 T CA 1.713 63.790 62.100 -0.040 0.000 1.150 75 T CB -0.320 68.523 68.868 -0.042 0.000 0.864 75 T HN 0.588 nan 8.240 nan 0.000 0.427 76 Q N 1.023 120.797 119.800 -0.043 0.000 2.096 76 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 76 Q C 2.012 177.992 176.000 -0.033 0.000 0.982 76 Q CA 1.606 57.386 55.803 -0.037 0.000 0.850 76 Q CB -0.240 28.473 28.738 -0.041 0.000 0.901 76 Q HN 0.347 nan 8.270 nan 0.000 0.422 77 N N 0.764 119.441 118.700 -0.039 0.000 2.104 77 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 77 N C 1.716 177.208 175.510 -0.029 0.000 1.024 77 N CA 1.145 54.173 53.050 -0.036 0.000 0.853 77 N CB -0.448 38.012 38.487 -0.046 0.000 1.008 77 N HN 0.266 nan 8.380 nan 0.000 0.424 78 L N 1.708 122.913 121.223 -0.029 0.000 2.017 78 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 78 L C 1.537 178.396 176.870 -0.017 0.000 1.073 78 L CA 1.736 56.563 54.840 -0.022 0.000 0.745 78 L CB -0.986 41.060 42.059 -0.021 0.000 0.894 78 L HN 0.107 nan 8.230 nan 0.000 0.432 79 N N 0.170 118.859 118.700 -0.018 0.000 2.166 79 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 79 N C 1.598 177.100 175.510 -0.013 0.000 1.019 79 N CA 1.661 54.703 53.050 -0.014 0.000 0.856 79 N CB -0.598 37.880 38.487 -0.015 0.000 0.993 79 N HN 0.586 nan 8.380 nan 0.000 0.426 80 N N 0.832 119.523 118.700 -0.015 0.000 2.120 80 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 80 N C 1.792 177.296 175.510 -0.010 0.000 1.024 80 N CA 1.088 54.130 53.050 -0.013 0.000 0.852 80 N CB -0.074 38.404 38.487 -0.015 0.000 1.003 80 N HN 0.204 nan 8.380 nan 0.000 0.424 81 A N 1.793 124.606 122.820 -0.011 0.000 1.902 81 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 81 A C 2.029 179.610 177.584 -0.004 0.000 1.181 81 A CA 1.347 53.380 52.037 -0.008 0.000 0.623 81 A CB -0.327 18.668 19.000 -0.010 0.000 0.818 81 A HN 0.192 nan 8.150 nan 0.000 0.443 82 K N -1.070 119.326 120.400 -0.006 0.000 2.032 82 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 82 K C 2.397 178.995 176.600 -0.003 0.000 1.048 82 K CA 1.747 58.032 56.287 -0.004 0.000 0.927 82 K CB -0.162 32.335 32.500 -0.005 0.000 0.712 82 K HN 0.459 nan 8.250 nan 0.000 0.441 83 Q N 0.821 120.619 119.800 -0.004 0.000 2.119 83 Q HA -0.064 4.275 4.340 -0.001 0.000 0.201 83 Q C 1.821 177.819 176.000 -0.003 0.000 0.972 83 Q CA 1.803 57.604 55.803 -0.004 0.000 0.847 83 Q CB -0.276 28.459 28.738 -0.005 0.000 0.903 83 Q HN 0.313 nan 8.270 nan 0.000 0.433 84 A N 0.249 123.068 122.820 -0.003 0.000 1.902 84 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 84 A C 2.283 179.868 177.584 0.001 0.000 1.181 84 A CA 1.937 53.973 52.037 -0.001 0.000 0.623 84 A CB -1.157 17.843 19.000 -0.000 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 A N -0.075 122.747 122.820 0.002 0.000 1.877 85 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 85 A C 2.143 179.727 177.584 0.001 0.000 1.186 85 A CA 1.548 53.587 52.037 0.004 0.000 0.620 85 A CB -0.604 18.399 19.000 0.006 0.000 0.822 85 A HN 0.493 nan 8.150 nan 0.000 0.443 86 I N -0.505 120.064 120.570 -0.001 0.000 2.226 86 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 86 I C 2.600 178.715 176.117 -0.003 0.000 1.100 86 I CA 1.752 63.050 61.300 -0.002 0.000 1.374 86 I CB -0.613 37.386 38.000 -0.002 0.000 1.057 86 I HN 0.274 nan 8.210 nan 0.000 0.413 87 T N 0.832 115.385 114.554 -0.003 0.000 2.684 87 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 87 T C 2.052 176.749 174.700 -0.005 0.000 1.036 87 T CA 1.570 63.667 62.100 -0.004 0.000 1.148 87 T CB -0.352 68.514 68.868 -0.003 0.000 0.863 87 T HN 0.491 nan 8.240 nan 0.000 0.436 88 A N 1.026 123.843 122.820 -0.005 0.000 1.883 88 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 88 A C 2.297 179.875 177.584 -0.010 0.000 1.186 88 A CA 1.375 53.407 52.037 -0.008 0.000 0.624 88 A CB -0.840 18.156 19.000 -0.007 0.000 0.822 88 A HN 0.523 nan 8.150 nan 0.000 0.444 89 I N 0.080 120.646 120.570 -0.008 0.000 2.208 89 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 89 I C 2.197 178.309 176.117 -0.008 0.000 1.097 89 I CA 1.274 62.569 61.300 -0.008 0.000 1.363 89 I CB -0.441 37.556 38.000 -0.006 0.000 1.051 89 I HN 0.302 nan 8.210 nan 0.000 0.413 90 N N 0.994 119.690 118.700 -0.007 0.000 2.120 90 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 90 N C 1.745 177.251 175.510 -0.007 0.000 1.024 90 N CA 1.658 54.704 53.050 -0.006 0.000 0.852 90 N CB -0.623 37.861 38.487 -0.005 0.000 1.003 90 N HN 0.405 nan 8.380 nan 0.000 0.424 91 G N -0.760 108.036 108.800 -0.008 0.000 3.124 91 G HA2 0.249 4.209 3.960 -0.001 0.000 0.212 91 G HA3 0.249 4.209 3.960 -0.001 0.000 0.212 91 G C 0.093 174.986 174.900 -0.011 0.000 1.181 91 G CA 0.157 45.251 45.100 -0.009 0.000 0.803 91 G HN 0.361 nan 8.290 nan 0.000 0.529 92 A N 1.123 123.936 122.820 -0.012 0.000 2.650 92 A HA 0.518 4.838 4.320 -0.001 0.000 0.320 92 A C 1.672 179.249 177.584 -0.013 0.000 1.466 92 A CA 0.312 52.340 52.037 -0.015 0.000 1.099 92 A CB 0.147 19.136 19.000 -0.018 0.000 1.136 92 A HN 0.458 nan 8.150 nan 0.000 0.532 93 S N 1.140 116.833 115.700 -0.012 0.000 2.447 93 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 93 S C 0.692 175.286 174.600 -0.010 0.000 1.006 93 S CA 1.476 59.670 58.200 -0.010 0.000 0.957 93 S CB -0.130 63.065 63.200 -0.009 0.000 0.773 93 S HN 0.597 nan 8.310 nan 0.000 0.507 94 D N 1.180 121.573 120.400 -0.012 0.000 2.348 94 D HA 0.264 4.904 4.640 -0.001 0.000 0.211 94 D C 0.316 176.610 176.300 -0.011 0.000 0.998 94 D CA 0.125 54.118 54.000 -0.011 0.000 0.873 94 D CB -0.094 40.698 40.800 -0.013 0.000 0.925 94 D HN 0.428 nan 8.370 nan 0.000 0.524 95 L N 1.824 123.040 121.223 -0.012 0.000 2.371 95 L HA 0.176 4.516 4.340 -0.001 0.000 0.272 95 L C 0.750 177.615 176.870 -0.008 0.000 1.124 95 L CA -0.864 53.969 54.840 -0.010 0.000 0.816 95 L CB 0.498 42.550 42.059 -0.011 0.000 1.129 95 L HN -0.050 nan 8.230 nan 0.000 0.448 96 N N 1.235 119.931 118.700 -0.007 0.000 2.413 96 N HA 0.033 4.773 4.740 -0.001 0.000 0.266 96 N C 0.388 175.896 175.510 -0.005 0.000 1.238 96 N CA -0.590 52.456 53.050 -0.005 0.000 0.972 96 N CB 0.519 39.004 38.487 -0.005 0.000 1.210 96 N HN 0.494 nan 8.380 nan 0.000 0.547 97 Q N -0.056 119.741 119.800 -0.004 0.000 2.124 97 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 97 Q C 1.640 177.639 176.000 -0.003 0.000 0.977 97 Q CA 1.811 57.612 55.803 -0.004 0.000 0.850 97 Q CB -0.197 28.539 28.738 -0.003 0.000 0.901 97 Q HN 0.751 nan 8.270 nan 0.000 0.429 98 K N -0.478 119.920 120.400 -0.003 0.000 2.057 98 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 98 K C 2.069 178.668 176.600 -0.002 0.000 1.049 98 K CA 1.661 57.947 56.287 -0.002 0.000 0.931 98 K CB -0.014 32.484 32.500 -0.002 0.000 0.714 98 K HN 0.336 nan 8.250 nan 0.000 0.440 99 Q N 0.384 120.182 119.800 -0.003 0.000 2.016 99 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 99 Q C 2.119 178.117 176.000 -0.004 0.000 0.978 99 Q CA 1.639 57.440 55.803 -0.004 0.000 0.833 99 Q CB -0.014 28.720 28.738 -0.005 0.000 0.895 99 Q HN 0.231 nan 8.270 nan 0.000 0.427 100 K N 0.624 121.021 120.400 -0.005 0.000 2.034 100 K HA -0.216 4.104 4.320 -0.001 0.000 0.214 100 K C 1.733 178.331 176.600 -0.003 0.000 1.051 100 K CA 1.716 58.001 56.287 -0.005 0.000 0.931 100 K CB -0.130 32.367 32.500 -0.005 0.000 0.715 100 K HN 0.179 nan 8.250 nan 0.000 0.446 101 D N 0.161 120.559 120.400 -0.002 0.000 2.123 101 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 101 D C 1.781 178.080 176.300 -0.001 0.000 0.992 101 D CA 1.386 55.385 54.000 -0.002 0.000 0.833 101 D CB -0.213 40.586 40.800 -0.002 0.000 0.954 101 D HN 0.256 nan 8.370 nan 0.000 0.455 102 A N 0.289 123.108 122.820 -0.001 0.000 1.898 102 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 102 A C 2.352 179.937 177.584 0.001 0.000 1.181 102 A CA 0.859 52.896 52.037 0.000 0.000 0.620 102 A CB -0.708 18.292 19.000 0.000 0.000 0.819 102 A HN 0.216 nan 8.150 nan 0.000 0.442 103 L N -0.830 120.394 121.223 0.000 0.000 2.141 103 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 103 L C 2.527 179.398 176.870 0.002 0.000 1.094 103 L CA 1.342 56.182 54.840 0.002 0.000 0.763 103 L CB -0.305 41.754 42.059 -0.000 0.000 0.908 103 L HN 0.334 nan 8.230 nan 0.000 0.437 104 K N -0.024 120.376 120.400 0.000 0.000 2.057 104 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 104 K C 2.256 178.856 176.600 0.000 0.000 1.050 104 K CA 1.259 57.546 56.287 -0.000 0.000 0.935 104 K CB -0.219 32.280 32.500 -0.001 0.000 0.715 104 K HN 0.268 nan 8.250 nan 0.000 0.439 105 A N 1.563 124.383 122.820 0.000 0.000 1.902 105 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 105 A C 2.044 179.629 177.584 0.001 0.000 1.181 105 A CA 1.364 53.402 52.037 0.001 0.000 0.623 105 A CB -0.446 18.554 19.000 0.001 0.000 0.818 105 A HN 0.311 nan 8.150 nan 0.000 0.443 106 Q N -0.600 119.201 119.800 0.003 0.000 2.084 106 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 106 Q C 2.446 178.448 176.000 0.004 0.000 0.978 106 Q CA 1.409 57.214 55.803 0.004 0.000 0.844 106 Q CB -0.404 28.338 28.738 0.006 0.000 0.898 106 Q HN 0.688 nan 8.270 nan 0.000 0.426 107 A N 1.556 124.378 122.820 0.003 0.000 1.877 107 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 107 A C 1.816 179.400 177.584 0.000 0.000 1.186 107 A CA 1.564 53.602 52.037 0.003 0.000 0.620 107 A CB -0.498 18.504 19.000 0.002 0.000 0.822 107 A HN 0.274 nan 8.150 nan 0.000 0.443 108 N N -0.034 118.665 118.700 -0.000 0.000 2.309 108 N HA -0.081 4.659 4.740 -0.001 0.000 0.182 108 N C 1.594 177.103 175.510 -0.001 0.000 1.018 108 N CA 1.271 54.320 53.050 -0.001 0.000 0.876 108 N CB -0.430 38.056 38.487 -0.001 0.000 0.972 108 N HN 0.490 nan 8.380 nan 0.000 0.434 109 G N -0.526 108.273 108.800 -0.001 0.000 3.042 109 G HA2 0.264 4.224 3.960 -0.001 0.000 0.212 109 G HA3 0.264 4.224 3.960 -0.001 0.000 0.212 109 G C 0.331 175.231 174.900 -0.001 0.000 1.166 109 G CA 0.130 45.230 45.100 -0.000 0.000 0.767 109 G HN 0.355 nan 8.290 nan 0.000 0.546 110 A N 0.240 123.060 122.820 -0.001 0.000 2.520 110 A HA 0.388 4.708 4.320 -0.001 0.000 0.245 110 A C 1.115 178.697 177.584 -0.003 0.000 1.072 110 A CA 0.135 52.171 52.037 -0.001 0.000 0.761 110 A CB 0.393 19.393 19.000 -0.001 0.000 1.004 110 A HN 0.336 nan 8.150 nan 0.000 0.499 111 Q N 0.703 120.501 119.800 -0.002 0.000 2.402 111 Q HA 0.151 4.491 4.340 -0.001 0.000 0.206 111 Q C 0.263 176.260 176.000 -0.004 0.000 0.919 111 Q CA 0.771 56.572 55.803 -0.003 0.000 0.923 111 Q CB 0.420 29.158 28.738 -0.000 0.000 1.048 111 Q HN 0.616 nan 8.270 nan 0.000 0.515 112 R N -0.765 119.732 120.500 -0.005 0.000 2.771 112 R HA 0.299 4.638 4.340 -0.001 0.000 0.274 112 R C 0.666 176.959 176.300 -0.011 0.000 0.987 112 R CA -0.606 55.489 56.100 -0.009 0.000 0.908 112 R CB 0.989 31.284 30.300 -0.007 0.000 1.213 112 R HN -0.128 nan 8.270 nan 0.000 0.468 113 V N 1.198 121.102 119.914 -0.017 0.000 2.332 113 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 113 V C 2.260 178.346 176.094 -0.014 0.000 1.055 113 V CA 2.751 65.040 62.300 -0.018 0.000 1.038 113 V CB -0.502 31.305 31.823 -0.027 0.000 0.651 113 V HN 0.916 nan 8.190 nan 0.000 0.450 114 S N 0.610 116.300 115.700 -0.016 0.000 2.382 114 S HA -0.264 4.206 4.470 -0.001 0.000 0.228 114 S C 1.614 176.209 174.600 -0.009 0.000 1.027 114 S CA 1.974 60.165 58.200 -0.015 0.000 0.991 114 S CB -0.938 62.252 63.200 -0.018 0.000 0.823 114 S HN 0.759 nan 8.310 nan 0.000 0.469 115 N N 2.710 121.406 118.700 -0.006 0.000 2.084 115 N HA 0.048 4.788 4.740 -0.001 0.000 0.190 115 N C 2.076 177.588 175.510 0.004 0.000 1.030 115 N CA 1.190 54.239 53.050 -0.001 0.000 0.849 115 N CB -0.529 37.957 38.487 -0.001 0.000 1.012 115 N HN 0.566 nan 8.380 nan 0.000 0.423 116 A N 1.234 124.055 122.820 0.002 0.000 1.933 116 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 116 A C 2.104 179.695 177.584 0.013 0.000 1.175 116 A CA 1.291 53.331 52.037 0.005 0.000 0.628 116 A CB -0.508 18.492 19.000 -0.000 0.000 0.814 116 A HN 0.296 nan 8.150 nan 0.000 0.444 117 Q N -0.482 119.324 119.800 0.010 0.000 2.124 117 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 117 Q C 1.433 177.457 176.000 0.040 0.000 0.977 117 Q CA 1.430 57.244 55.803 0.019 0.000 0.850 117 Q CB -0.240 28.501 28.738 0.004 0.000 0.901 117 Q HN 0.595 nan 8.270 nan 0.000 0.429 118 D N 0.034 120.449 120.400 0.026 0.000 2.117 118 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 118 D C 2.022 178.367 176.300 0.075 0.000 0.987 118 D CA 0.879 54.904 54.000 0.042 0.000 0.829 118 D CB -0.179 40.630 40.800 0.015 0.000 0.961 118 D HN 0.032 nan 8.370 nan 0.000 0.460 119 V N 0.902 120.843 119.914 0.045 0.000 2.287 119 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 119 V C 2.640 178.759 176.094 0.042 0.000 1.053 119 V CA 1.885 64.208 62.300 0.038 0.000 1.027 119 V CB -0.610 31.226 31.823 0.021 0.000 0.646 119 V HN 0.225 nan 8.190 nan 0.000 0.447 120 Q N -0.412 119.414 119.800 0.042 0.000 2.077 120 Q HA -0.338 4.001 4.340 -0.001 0.000 0.206 120 Q C 2.252 178.279 176.000 0.046 0.000 0.989 120 Q CA 2.650 58.474 55.803 0.035 0.000 0.853 120 Q CB -0.306 28.453 28.738 0.035 0.000 0.907 120 Q HN 0.858 nan 8.270 nan 0.000 0.418 121 H N 0.212 119.279 119.070 -0.005 0.000 2.290 121 H HA -0.122 4.434 4.556 -0.001 0.000 0.298 121 H C 1.738 177.064 175.328 -0.004 0.000 1.087 121 H CA 2.296 58.342 56.048 -0.005 0.000 1.291 121 H CB -0.033 29.726 29.762 -0.005 0.000 1.369 121 H HN 0.352 nan 8.280 nan 0.000 0.492 122 N N 0.388 119.132 118.700 0.073 0.000 2.104 122 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 122 N C 2.010 177.494 175.510 -0.045 0.000 1.024 122 N CA 1.294 54.355 53.050 0.019 0.000 0.853 122 N CB -0.761 37.764 38.487 0.064 0.000 1.008 122 N HN 0.553 nan 8.380 nan 0.000 0.424 123 A N 0.323 123.124 122.820 -0.032 0.000 1.902 123 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 123 A C 2.369 179.915 177.584 -0.064 0.000 1.181 123 A CA 2.040 54.055 52.037 -0.036 0.000 0.623 123 A CB -1.037 17.951 19.000 -0.020 0.000 0.818 123 A HN 0.318 nan 8.150 nan 0.000 0.443 124 T N -0.773 113.722 114.554 -0.099 0.000 2.812 124 T HA -0.082 4.268 4.350 -0.001 0.000 0.264 124 T C 1.898 176.508 174.700 -0.149 0.000 1.042 124 T CA 1.561 63.591 62.100 -0.117 0.000 1.140 124 T CB -0.184 68.605 68.868 -0.132 0.000 0.870 124 T HN 0.615 nan 8.240 nan 0.000 0.445 125 E N 1.038 121.099 120.200 -0.232 0.000 2.058 125 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 125 E C 1.968 178.512 176.600 -0.093 0.000 0.997 125 E CA 0.875 57.162 56.400 -0.188 0.000 0.801 125 E CB -0.517 29.045 29.700 -0.231 0.000 0.746 125 E HN 0.283 nan 8.360 nan 0.000 0.450 126 L N 0.860 122.040 121.223 -0.072 0.000 2.093 126 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 126 L C 1.897 178.745 176.870 -0.037 0.000 1.085 126 L CA 1.956 56.772 54.840 -0.041 0.000 0.755 126 L CB -0.782 41.260 42.059 -0.028 0.000 0.904 126 L HN 0.185 nan 8.230 nan 0.000 0.435 127 N N -1.181 117.492 118.700 -0.044 0.000 2.244 127 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 127 N C 0.692 176.182 175.510 -0.033 0.000 1.016 127 N CA 1.237 54.267 53.050 -0.034 0.000 0.866 127 N CB -0.063 38.402 38.487 -0.036 0.000 0.980 127 N HN 0.627 nan 8.380 nan 0.000 0.430 128 T N 0.000 114.529 114.554 -0.041 0.000 3.816 128 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 128 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 128 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658