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 1jog_1_D DATA FIRST_RESID 7 DATA SEQUENCE NLNVLDAAFY SLEQTVVQIS DRNWFDXQPS IVQDTLIAGA IQKFEFVYEL DATA SEQUENCE SLKXXKRQLQ QDAINTDDIG AYGFKDILRE ALRFGLIGDX SKWVAYRDXR DATA SEQUENCE NITSHTYDQE KAXAVYAQID DFLIESSFLL EQLRQR 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.505 175.510 -0.009 0.000 1.280 7 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 7 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 8 L N 1.767 122.979 121.223 -0.018 0.000 2.549 8 L HA 0.236 4.575 4.340 -0.001 0.000 0.229 8 L C 1.263 178.127 176.870 -0.010 0.000 1.158 8 L CA 0.984 55.812 54.840 -0.021 0.000 0.842 8 L CB -0.533 41.503 42.059 -0.039 0.000 0.952 8 L HN 0.252 nan 8.230 nan 0.000 0.452 9 N N -0.884 117.813 118.700 -0.005 0.000 2.120 9 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 9 N C 1.824 177.347 175.510 0.021 0.000 1.024 9 N CA 1.636 54.689 53.050 0.004 0.000 0.852 9 N CB -0.205 38.283 38.487 0.002 0.000 1.003 9 N HN 0.246 nan 8.380 nan 0.000 0.424 10 V N 2.104 122.030 119.914 0.020 0.000 2.223 10 V HA -0.198 3.921 4.120 -0.001 0.000 0.244 10 V C 2.515 178.640 176.094 0.051 0.000 1.045 10 V CA 1.293 63.609 62.300 0.027 0.000 1.000 10 V CB -0.747 31.090 31.823 0.023 0.000 0.635 10 V HN 0.241 nan 8.190 nan 0.000 0.445 11 L N -0.058 121.198 121.223 0.055 0.000 2.081 11 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 11 L C 2.429 179.367 176.870 0.113 0.000 1.080 11 L CA 2.259 57.150 54.840 0.087 0.000 0.754 11 L CB -0.520 41.571 42.059 0.052 0.000 0.893 11 L HN 0.443 nan 8.230 nan 0.000 0.433 12 D N -0.448 119.993 120.400 0.069 0.000 2.097 12 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 12 D C 2.082 178.486 176.300 0.173 0.000 0.989 12 D CA 1.439 55.490 54.000 0.085 0.000 0.827 12 D CB 0.230 41.042 40.800 0.021 0.000 0.966 12 D HN 0.510 nan 8.370 nan 0.000 0.456 13 A N 1.059 123.959 122.820 0.133 0.000 1.898 13 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 13 A C 2.411 180.096 177.584 0.168 0.000 1.181 13 A CA 2.273 54.405 52.037 0.158 0.000 0.620 13 A CB -0.829 18.221 19.000 0.082 0.000 0.819 13 A HN 0.299 nan 8.150 nan 0.000 0.442 14 A N -0.887 122.006 122.820 0.121 0.000 1.892 14 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 14 A C 2.088 179.793 177.584 0.202 0.000 1.188 14 A CA 1.798 53.890 52.037 0.093 0.000 0.631 14 A CB -0.853 18.204 19.000 0.095 0.000 0.822 14 A HN 0.832 nan 8.150 nan 0.000 0.447 15 F N -1.111 118.917 119.950 0.131 0.000 2.216 15 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 15 F C 2.053 177.979 175.800 0.211 0.000 1.085 15 F CA 1.714 59.814 58.000 0.166 0.000 1.326 15 F CB -0.373 38.707 39.000 0.133 0.000 1.027 15 F HN 0.424 nan 8.300 nan 0.000 0.497 16 Y N -0.425 119.971 120.300 0.160 0.000 2.133 16 Y HA -0.265 4.285 4.550 -0.001 0.000 0.287 16 Y C 2.915 178.770 175.900 -0.074 0.000 1.134 16 Y CA 1.187 59.309 58.100 0.037 0.000 1.133 16 Y CB -0.551 37.961 38.460 0.087 0.000 0.987 16 Y HN 0.092 nan 8.280 nan 0.000 0.502 17 S N 0.669 116.340 115.700 -0.048 0.000 2.380 17 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 17 S C 1.913 176.434 174.600 -0.131 0.000 1.043 17 S CA 1.536 59.649 58.200 -0.146 0.000 1.038 17 S CB -0.646 62.507 63.200 -0.080 0.000 0.872 17 S HN 0.483 nan 8.310 nan 0.000 0.456 18 L N 0.901 122.072 121.223 -0.086 0.000 1.961 18 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 18 L C 2.604 179.370 176.870 -0.174 0.000 1.072 18 L CA 2.282 57.078 54.840 -0.073 0.000 0.749 18 L CB -0.761 41.290 42.059 -0.012 0.000 0.889 18 L HN 0.459 nan 8.230 nan 0.000 0.432 19 E N -0.740 119.251 120.200 -0.348 0.000 2.108 19 E HA -0.333 4.017 4.350 -0.001 0.000 0.203 19 E C 2.124 178.616 176.600 -0.180 0.000 1.022 19 E CA 1.788 58.001 56.400 -0.312 0.000 0.823 19 E CB -0.001 29.469 29.700 -0.383 0.000 0.744 19 E HN 0.442 nan 8.360 nan 0.000 0.456 20 Q N -0.115 119.536 119.800 -0.247 0.000 2.030 20 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 20 Q C 2.405 178.308 176.000 -0.162 0.000 0.986 20 Q CA 2.116 57.760 55.803 -0.266 0.000 0.843 20 Q CB -0.785 27.671 28.738 -0.470 0.000 0.904 20 Q HN 0.372 nan 8.270 nan 0.000 0.420 21 T N 1.476 115.956 114.554 -0.124 0.000 2.720 21 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 21 T C 1.972 176.668 174.700 -0.007 0.000 1.037 21 T CA 1.874 63.945 62.100 -0.048 0.000 1.144 21 T CB -0.426 68.447 68.868 0.008 0.000 0.864 21 T HN 0.360 nan 8.240 nan 0.000 0.444 22 V N -0.055 119.855 119.914 -0.007 0.000 2.720 22 V HA -0.043 4.077 4.120 -0.001 0.000 0.256 22 V C 2.299 178.397 176.094 0.006 0.000 1.082 22 V CA 1.040 63.361 62.300 0.036 0.000 1.101 22 V CB -1.150 30.643 31.823 -0.049 0.000 0.693 22 V HN 0.316 nan 8.190 nan 0.000 0.479 23 V N -0.511 119.381 119.914 -0.037 0.000 2.591 23 V HA -0.114 4.006 4.120 -0.001 0.000 0.249 23 V C 2.843 178.909 176.094 -0.048 0.000 1.053 23 V CA 1.759 64.036 62.300 -0.039 0.000 1.068 23 V CB -0.375 31.418 31.823 -0.049 0.000 0.689 23 V HN 0.473 nan 8.190 nan 0.000 0.462 24 Q N 0.017 119.775 119.800 -0.070 0.000 2.020 24 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 24 Q C 2.257 178.256 176.000 -0.002 0.000 0.982 24 Q CA 1.879 57.623 55.803 -0.099 0.000 0.838 24 Q CB -0.356 28.307 28.738 -0.125 0.000 0.899 24 Q HN 0.571 nan 8.270 nan 0.000 0.423 25 I N 0.436 120.985 120.570 -0.036 0.000 2.361 25 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 25 I C 2.228 178.233 176.117 -0.187 0.000 1.133 25 I CA 0.673 61.817 61.300 -0.260 0.000 1.413 25 I CB -0.286 37.430 38.000 -0.474 0.000 1.073 25 I HN 0.060 nan 8.210 nan 0.000 0.424 26 S N 0.193 115.861 115.700 -0.053 0.000 2.365 26 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 26 S C 1.264 175.885 174.600 0.035 0.000 1.039 26 S CA 1.243 59.438 58.200 -0.009 0.000 1.033 26 S CB -0.445 62.756 63.200 0.002 0.000 0.887 26 S HN 0.440 nan 8.310 nan 0.000 0.447 27 D N 1.246 121.684 120.400 0.064 0.000 2.886 27 D HA -0.027 4.613 4.640 -0.001 0.000 0.226 27 D C 1.192 177.625 176.300 0.222 0.000 1.117 27 D CA -0.016 54.056 54.000 0.120 0.000 1.121 27 D CB -0.393 40.460 40.800 0.089 0.000 1.186 27 D HN 0.008 nan 8.370 nan 0.000 0.440 28 R N 0.718 121.317 120.500 0.165 0.000 2.257 28 R HA -0.239 4.101 4.340 -0.001 0.000 0.265 28 R C 1.776 178.200 176.300 0.207 0.000 1.191 28 R CA 1.478 57.692 56.100 0.190 0.000 1.010 28 R CB -0.310 30.060 30.300 0.116 0.000 0.883 28 R HN 0.331 nan 8.270 nan 0.000 0.473 29 N N -1.129 117.686 118.700 0.191 0.000 2.250 29 N HA -0.169 4.570 4.740 -0.001 0.000 0.181 29 N C 1.491 177.129 175.510 0.214 0.000 1.017 29 N CA 1.427 54.577 53.050 0.166 0.000 0.866 29 N CB -0.205 38.366 38.487 0.139 0.000 0.985 29 N HN 0.400 nan 8.380 nan 0.000 0.429 30 W N 0.289 121.634 121.300 0.076 0.000 2.525 30 W HA 0.055 4.715 4.660 -0.001 0.000 0.288 30 W C 2.001 178.571 176.519 0.085 0.000 1.200 30 W CA 0.261 57.645 57.345 0.064 0.000 1.349 30 W CB -0.702 28.797 29.460 0.065 0.000 1.102 30 W HN -0.074 nan 8.180 nan 0.000 0.558 31 F N 2.118 122.204 119.950 0.227 0.000 2.069 31 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 31 F C 1.450 177.139 175.800 -0.184 0.000 1.113 31 F CA 1.994 59.980 58.000 -0.023 0.000 1.214 31 F CB -0.979 38.100 39.000 0.131 0.000 0.978 31 F HN -0.292 nan 8.300 nan 0.000 0.474 35 P HA 0.051 nan 4.420 nan 0.000 0.271 35 P C 0.702 177.860 177.300 -0.236 0.000 1.216 35 P CA 0.216 63.183 63.100 -0.221 0.000 0.771 35 P CB 0.991 32.594 31.700 -0.162 0.000 0.864 36 S N 3.032 118.614 115.700 -0.197 0.000 2.392 36 S HA -0.210 4.260 4.470 -0.001 0.000 0.232 36 S C 1.689 176.203 174.600 -0.142 0.000 1.041 36 S CA 1.092 59.185 58.200 -0.179 0.000 1.026 36 S CB -0.756 62.369 63.200 -0.124 0.000 0.845 36 S HN 0.571 nan 8.310 nan 0.000 0.465 37 I N 0.726 121.230 120.570 -0.110 0.000 2.454 37 I HA -0.111 4.058 4.170 -0.001 0.000 0.254 37 I C 1.809 177.880 176.117 -0.078 0.000 1.156 37 I CA 0.997 62.252 61.300 -0.074 0.000 1.433 37 I CB -0.046 37.921 38.000 -0.054 0.000 1.082 37 I HN 0.213 nan 8.210 nan 0.000 0.432 38 V N 0.759 120.598 119.914 -0.125 0.000 2.379 38 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 38 V C 2.328 178.357 176.094 -0.109 0.000 1.044 38 V CA 1.726 63.959 62.300 -0.111 0.000 1.036 38 V CB -0.742 30.978 31.823 -0.172 0.000 0.664 38 V HN 0.472 nan 8.190 nan 0.000 0.453 39 Q N 0.610 120.250 119.800 -0.267 0.000 2.030 39 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 39 Q C 2.060 178.059 176.000 -0.002 0.000 0.986 39 Q CA 1.964 57.554 55.803 -0.355 0.000 0.843 39 Q CB -0.438 27.862 28.738 -0.729 0.000 0.904 39 Q HN 0.861 nan 8.270 nan 0.000 0.420 40 D N -0.373 120.001 120.400 -0.043 0.000 2.264 40 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 40 D C 1.414 177.738 176.300 0.039 0.000 0.966 40 D CA 1.377 55.386 54.000 0.014 0.000 0.864 40 D CB -0.224 40.573 40.800 -0.004 0.000 0.933 40 D HN 0.019 nan 8.370 nan 0.000 0.499 41 T N 0.050 114.626 114.554 0.036 0.000 2.942 41 T HA 0.105 4.454 4.350 -0.001 0.000 0.265 41 T C 1.930 176.684 174.700 0.089 0.000 1.062 41 T CA 0.450 62.583 62.100 0.055 0.000 1.139 41 T CB -0.109 68.785 68.868 0.043 0.000 0.883 41 T HN 0.142 nan 8.240 nan 0.000 0.468 42 L N 0.299 121.600 121.223 0.130 0.000 2.005 42 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 42 L C 2.369 179.301 176.870 0.103 0.000 1.072 42 L CA 1.268 56.207 54.840 0.165 0.000 0.744 42 L CB -0.553 41.694 42.059 0.314 0.000 0.895 42 L HN 0.213 nan 8.230 nan 0.000 0.433 43 I N 0.100 120.705 120.570 0.059 0.000 2.163 43 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 43 I C 2.776 178.930 176.117 0.062 0.000 1.085 43 I CA 1.438 62.721 61.300 -0.028 0.000 1.347 43 I CB -0.455 37.485 38.000 -0.100 0.000 1.044 43 I HN 0.210 nan 8.210 nan 0.000 0.408 44 A N 0.510 123.367 122.820 0.061 0.000 1.978 44 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 44 A C 2.410 180.044 177.584 0.084 0.000 1.170 44 A CA 1.958 54.033 52.037 0.063 0.000 0.636 44 A CB -1.416 17.619 19.000 0.057 0.000 0.810 44 A HN 0.497 nan 8.150 nan 0.000 0.448 45 G N -0.790 108.070 108.800 0.101 0.000 2.403 45 G HA2 0.095 4.055 3.960 -0.001 0.000 0.216 45 G HA3 0.095 4.055 3.960 -0.001 0.000 0.216 45 G C 1.723 176.714 174.900 0.152 0.000 1.154 45 G CA 1.179 46.353 45.100 0.124 0.000 0.784 45 G HN 0.755 nan 8.290 nan 0.000 0.538 46 A N 0.807 123.721 122.820 0.156 0.000 1.902 46 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 46 A C 2.377 180.070 177.584 0.182 0.000 1.181 46 A CA 1.273 53.424 52.037 0.191 0.000 0.623 46 A CB -0.381 18.795 19.000 0.293 0.000 0.818 46 A HN 0.363 nan 8.150 nan 0.000 0.443 47 I N -0.904 119.754 120.570 0.146 0.000 2.179 47 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 47 I C 2.775 178.985 176.117 0.155 0.000 1.088 47 I CA 1.908 63.280 61.300 0.119 0.000 1.357 47 I CB -0.276 37.754 38.000 0.050 0.000 1.051 47 I HN 0.472 nan 8.210 nan 0.000 0.409 48 Q N 1.401 121.257 119.800 0.093 0.000 2.045 48 Q HA -0.277 4.063 4.340 -0.001 0.000 0.206 48 Q C 2.082 178.114 176.000 0.054 0.000 0.991 48 Q CA 2.015 57.813 55.803 -0.008 0.000 0.851 48 Q CB -0.101 28.671 28.738 0.056 0.000 0.911 48 Q HN 0.303 nan 8.270 nan 0.000 0.418 49 K N -0.674 119.920 120.400 0.323 0.000 2.152 49 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 49 K C 1.929 178.742 176.600 0.355 0.000 1.048 49 K CA 1.340 57.942 56.287 0.525 0.000 0.933 49 K CB -0.365 32.325 32.500 0.316 0.000 0.721 49 K HN 0.345 nan 8.250 nan 0.000 0.447 50 F N 2.148 122.115 119.950 0.028 0.000 2.113 50 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 50 F C 1.778 177.495 175.800 -0.138 0.000 1.103 50 F CA 1.340 59.247 58.000 -0.155 0.000 1.248 50 F CB -0.138 38.651 39.000 -0.352 0.000 0.999 50 F HN -0.029 nan 8.300 nan 0.000 0.475 51 E N 0.177 120.097 120.200 -0.467 0.000 2.097 51 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 51 E C 2.092 178.516 176.600 -0.293 0.000 1.000 51 E CA 1.953 58.011 56.400 -0.570 0.000 0.804 51 E CB -0.486 28.999 29.700 -0.359 0.000 0.740 51 E HN 0.526 nan 8.360 nan 0.000 0.454 52 F N 0.244 120.146 119.950 -0.081 0.000 2.069 52 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 52 F C 2.437 178.261 175.800 0.040 0.000 1.113 52 F CA 0.890 58.892 58.000 0.004 0.000 1.214 52 F CB -0.586 38.440 39.000 0.043 0.000 0.978 52 F HN -0.110 nan 8.300 nan 0.000 0.474 53 V N -0.728 119.371 119.914 0.308 0.000 2.343 53 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 53 V C 1.976 178.298 176.094 0.379 0.000 1.051 53 V CA 2.000 64.527 62.300 0.378 0.000 1.036 53 V CB -0.978 31.184 31.823 0.565 0.000 0.654 53 V HN 0.426 nan 8.190 nan 0.000 0.451 54 Y N 1.333 121.642 120.300 0.015 0.000 2.097 54 Y HA -0.234 4.316 4.550 -0.001 0.000 0.282 54 Y C 2.654 178.646 175.900 0.153 0.000 1.152 54 Y CA 2.090 60.227 58.100 0.062 0.000 1.136 54 Y CB -0.188 37.926 38.460 -0.576 0.000 0.975 54 Y HN 0.194 nan 8.280 nan 0.000 0.498 55 E N 0.228 120.421 120.200 -0.011 0.000 2.058 55 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 55 E C 2.148 178.730 176.600 -0.031 0.000 0.997 55 E CA 1.320 57.686 56.400 -0.058 0.000 0.801 55 E CB -0.607 29.119 29.700 0.044 0.000 0.746 55 E HN 0.427 nan 8.360 nan 0.000 0.450 56 L N 0.945 122.206 121.223 0.064 0.000 2.027 56 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 56 L C 2.393 179.294 176.870 0.052 0.000 1.074 56 L CA 1.391 56.277 54.840 0.077 0.000 0.745 56 L CB -1.074 41.065 42.059 0.134 0.000 0.898 56 L HN -0.028 nan 8.230 nan 0.000 0.433 57 S N -0.375 115.391 115.700 0.110 0.000 2.359 57 S HA -0.238 4.232 4.470 -0.001 0.000 0.223 57 S C 2.019 176.589 174.600 -0.049 0.000 1.039 57 S CA 1.483 59.745 58.200 0.102 0.000 1.042 57 S CB -0.591 62.836 63.200 0.377 0.000 0.915 57 S HN 0.345 nan 8.310 nan 0.000 0.439 58 L N 1.149 122.313 121.223 -0.099 0.000 2.042 58 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 58 L C 1.512 178.325 176.870 -0.094 0.000 1.076 58 L CA 1.143 55.894 54.840 -0.147 0.000 0.749 58 L CB -0.306 41.641 42.059 -0.187 0.000 0.893 58 L HN 0.276 nan 8.230 nan 0.000 0.432 63 R N 1.767 122.219 120.500 -0.079 0.000 2.088 63 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 63 R C 2.202 178.439 176.300 -0.105 0.000 1.136 63 R CA 2.571 58.624 56.100 -0.078 0.000 0.926 63 R CB -0.227 30.034 30.300 -0.064 0.000 0.837 63 R HN 0.144 nan 8.270 nan 0.000 0.429 64 Q N 0.401 120.128 119.800 -0.122 0.000 2.152 64 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 64 Q C 1.944 177.818 176.000 -0.210 0.000 0.985 64 Q CA 1.811 57.522 55.803 -0.152 0.000 0.863 64 Q CB -0.250 28.397 28.738 -0.152 0.000 0.904 64 Q HN 0.500 nan 8.270 nan 0.000 0.422 65 L N -0.186 120.910 121.223 -0.212 0.000 2.201 65 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 65 L C 2.505 179.236 176.870 -0.231 0.000 1.105 65 L CA 1.300 55.975 54.840 -0.275 0.000 0.775 65 L CB -0.325 41.619 42.059 -0.191 0.000 0.913 65 L HN 0.335 nan 8.230 nan 0.000 0.440 66 Q N -0.703 119.006 119.800 -0.153 0.000 2.049 66 Q HA -0.207 4.133 4.340 -0.001 0.000 0.198 66 Q C 2.242 178.166 176.000 -0.127 0.000 0.971 66 Q CA 1.127 56.862 55.803 -0.113 0.000 0.833 66 Q CB -0.135 28.558 28.738 -0.075 0.000 0.896 66 Q HN 0.523 nan 8.270 nan 0.000 0.434 67 Q N 0.622 120.343 119.800 -0.133 0.000 2.133 67 Q HA -0.212 4.127 4.340 -0.001 0.000 0.208 67 Q C 1.271 177.179 176.000 -0.152 0.000 0.991 67 Q CA 1.413 57.141 55.803 -0.126 0.000 0.867 67 Q CB -0.059 28.606 28.738 -0.122 0.000 0.911 67 Q HN 0.428 nan 8.270 nan 0.000 0.417 68 D N -0.257 119.996 120.400 -0.245 0.000 2.347 68 D HA 0.095 4.734 4.640 -0.001 0.000 0.213 68 D C 0.271 176.426 176.300 -0.241 0.000 0.985 68 D CA 0.225 54.048 54.000 -0.295 0.000 0.879 68 D CB 0.091 40.535 40.800 -0.594 0.000 0.919 68 D HN 0.148 nan 8.370 nan 0.000 0.526 69 A N 0.679 123.377 122.820 -0.202 0.000 2.366 69 A HA 0.190 4.509 4.320 -0.001 0.000 0.249 69 A C 1.512 179.069 177.584 -0.045 0.000 1.084 69 A CA -0.367 51.607 52.037 -0.105 0.000 0.794 69 A CB 0.442 19.390 19.000 -0.087 0.000 1.034 69 A HN 0.006 nan 8.150 nan 0.000 0.491 70 I N -0.059 120.506 120.570 -0.007 0.000 2.394 70 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 70 I C 0.542 176.655 176.117 -0.006 0.000 1.136 70 I CA 1.380 62.682 61.300 0.003 0.000 1.425 70 I CB -0.660 37.353 38.000 0.022 0.000 1.079 70 I HN 0.904 nan 8.210 nan 0.000 0.425 71 N N -2.170 116.524 118.700 -0.010 0.000 2.591 71 N HA 0.146 4.885 4.740 -0.001 0.000 0.263 71 N C -0.058 175.440 175.510 -0.019 0.000 1.308 71 N CA -0.592 52.450 53.050 -0.013 0.000 0.837 71 N CB 0.931 39.415 38.487 -0.005 0.000 1.548 71 N HN -0.311 nan 8.380 nan 0.000 0.493 72 T N -0.923 113.619 114.554 -0.021 0.000 3.023 72 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 72 T C 0.536 175.229 174.700 -0.013 0.000 1.093 72 T CA 0.890 62.976 62.100 -0.024 0.000 1.129 72 T CB -0.326 68.528 68.868 -0.024 0.000 0.899 72 T HN 0.495 nan 8.240 nan 0.000 0.491 73 D N 1.923 122.319 120.400 -0.007 0.000 2.137 73 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 73 D C 1.883 178.187 176.300 0.006 0.000 0.993 73 D CA 1.146 55.145 54.000 -0.002 0.000 0.846 73 D CB -0.501 40.297 40.800 -0.003 0.000 0.990 73 D HN 0.274 nan 8.370 nan 0.000 0.448 74 D N 0.358 120.765 120.400 0.012 0.000 2.271 74 D HA -0.132 4.507 4.640 -0.001 0.000 0.207 74 D C 2.223 178.557 176.300 0.055 0.000 0.983 74 D CA 0.431 54.449 54.000 0.028 0.000 0.878 74 D CB 0.005 40.827 40.800 0.036 0.000 0.920 74 D HN 0.245 nan 8.370 nan 0.000 0.479 75 I N -0.044 120.549 120.570 0.040 0.000 2.400 75 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 75 I C 2.465 178.614 176.117 0.053 0.000 1.109 75 I CA 0.865 62.193 61.300 0.045 0.000 1.425 75 I CB -0.097 37.904 38.000 0.002 0.000 1.094 75 I HN -0.022 nan 8.210 nan 0.000 0.425 76 G N 0.072 108.890 108.800 0.031 0.000 2.848 76 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.208 76 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.208 76 G C 1.515 176.443 174.900 0.046 0.000 1.152 76 G CA 0.660 45.779 45.100 0.032 0.000 0.789 76 G HN 0.448 nan 8.290 nan 0.000 0.531 77 A N -0.997 121.854 122.820 0.050 0.000 2.147 77 A HA 0.463 4.782 4.320 -0.001 0.000 0.211 77 A C 0.482 178.108 177.584 0.070 0.000 1.160 77 A CA -0.090 51.963 52.037 0.025 0.000 0.781 77 A CB 0.023 19.017 19.000 -0.010 0.000 0.842 77 A HN 0.403 nan 8.150 nan 0.000 0.475 78 Y N -1.238 119.075 120.300 0.021 0.000 2.587 78 Y HA 0.498 5.048 4.550 -0.001 0.000 0.337 78 Y C 1.160 177.090 175.900 0.051 0.000 1.065 78 Y CA -1.102 57.017 58.100 0.032 0.000 1.126 78 Y CB 1.402 39.877 38.460 0.025 0.000 1.279 78 Y HN 0.219 nan 8.280 nan 0.000 0.489 79 G N 1.227 110.480 108.800 0.755 0.000 2.684 79 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.255 79 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.255 79 G C 0.318 175.312 174.900 0.157 0.000 1.219 79 G CA -0.177 45.124 45.100 0.334 0.000 0.901 79 G HN 0.812 nan 8.290 nan 0.000 0.548 80 F N 0.403 120.383 119.950 0.050 0.000 2.045 80 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 80 F C 2.716 178.510 175.800 -0.010 0.000 1.114 80 F CA 2.419 60.443 58.000 0.041 0.000 1.207 80 F CB 0.011 39.066 39.000 0.091 0.000 0.964 80 F HN 0.417 nan 8.300 nan 0.000 0.486 81 K N -0.261 120.132 120.400 -0.011 0.000 2.147 81 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 81 K C 1.807 178.254 176.600 -0.254 0.000 1.049 81 K CA 1.544 57.730 56.287 -0.168 0.000 0.936 81 K CB -0.446 32.016 32.500 -0.064 0.000 0.722 81 K HN 0.410 nan 8.250 nan 0.000 0.446 82 D N 0.843 121.051 120.400 -0.319 0.000 2.178 82 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 82 D C 1.947 178.138 176.300 -0.182 0.000 0.974 82 D CA 0.903 54.713 54.000 -0.316 0.000 0.841 82 D CB 0.019 40.503 40.800 -0.526 0.000 0.953 82 D HN 0.205 nan 8.370 nan 0.000 0.478 83 I N 0.733 121.198 120.570 -0.174 0.000 2.286 83 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 83 I C 2.503 178.484 176.117 -0.226 0.000 1.104 83 I CA 0.416 61.623 61.300 -0.154 0.000 1.397 83 I CB -0.077 37.843 38.000 -0.134 0.000 1.072 83 I HN -0.056 nan 8.210 nan 0.000 0.417 84 L N 0.331 121.337 121.223 -0.362 0.000 2.081 84 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 84 L C 2.777 179.523 176.870 -0.207 0.000 1.080 84 L CA 1.534 56.153 54.840 -0.369 0.000 0.754 84 L CB -0.545 41.242 42.059 -0.453 0.000 0.893 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 R N -0.107 120.294 120.500 -0.165 0.000 2.066 85 R HA -0.200 4.139 4.340 -0.001 0.000 0.232 85 R C 2.197 178.464 176.300 -0.055 0.000 1.131 85 R CA 1.453 57.493 56.100 -0.100 0.000 0.955 85 R CB 0.004 30.243 30.300 -0.101 0.000 0.851 85 R HN 0.136 nan 8.270 nan 0.000 0.432 86 E N -0.202 119.977 120.200 -0.035 0.000 2.274 86 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 86 E C 1.460 178.131 176.600 0.118 0.000 0.996 86 E CA 1.110 57.550 56.400 0.067 0.000 0.840 86 E CB 0.079 29.831 29.700 0.086 0.000 0.772 86 E HN 0.423 nan 8.360 nan 0.000 0.491 87 A N -0.070 122.744 122.820 -0.010 0.000 1.929 87 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 87 A C 2.040 179.628 177.584 0.007 0.000 1.176 87 A CA 0.884 52.902 52.037 -0.033 0.000 0.628 87 A CB -0.505 18.382 19.000 -0.189 0.000 0.816 87 A HN 0.328 nan 8.150 nan 0.000 0.444 88 L N -0.209 121.003 121.223 -0.018 0.000 1.976 88 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 88 L C 2.446 179.318 176.870 0.004 0.000 1.071 88 L CA 2.160 57.002 54.840 0.003 0.000 0.746 88 L CB -0.642 41.408 42.059 -0.016 0.000 0.890 88 L HN 0.403 nan 8.230 nan 0.000 0.432 89 R N -1.214 119.268 120.500 -0.029 0.000 2.122 89 R HA -0.229 4.111 4.340 -0.001 0.000 0.236 89 R C 1.960 178.157 176.300 -0.173 0.000 1.129 89 R CA 2.348 58.369 56.100 -0.132 0.000 0.925 89 R CB -0.609 29.559 30.300 -0.220 0.000 0.850 89 R HN 0.322 nan 8.270 nan 0.000 0.431 90 F N 0.409 120.333 119.950 -0.042 0.000 2.772 90 F HA 0.121 4.648 4.527 -0.001 0.000 0.301 90 F C 1.530 177.305 175.800 -0.043 0.000 1.250 90 F CA 0.891 58.864 58.000 -0.044 0.000 1.441 90 F CB -0.117 38.849 39.000 -0.057 0.000 1.112 90 F HN 0.405 nan 8.300 nan 0.000 0.563 91 G N 0.149 109.000 108.800 0.085 0.000 2.168 91 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 91 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 91 G C 1.126 176.060 174.900 0.058 0.000 0.997 91 G CA 0.587 45.736 45.100 0.082 0.000 0.708 91 G HN 0.490 nan 8.290 nan 0.000 0.520 92 L N -0.460 120.778 121.223 0.024 0.000 2.109 92 L HA 0.216 4.556 4.340 -0.001 0.000 0.207 92 L C 1.894 178.742 176.870 -0.036 0.000 1.086 92 L CA 1.433 56.226 54.840 -0.079 0.000 0.760 92 L CB -0.372 41.620 42.059 -0.111 0.000 0.910 92 L HN 0.644 nan 8.230 nan 0.000 0.437 93 I N -4.444 116.184 120.570 0.098 0.000 2.603 93 I HA 0.549 4.718 4.170 -0.001 0.000 0.300 93 I C 1.092 177.489 176.117 0.466 0.000 1.017 93 I CA -0.709 60.767 61.300 0.293 0.000 1.098 93 I CB 1.750 39.728 38.000 -0.037 0.000 1.279 93 I HN -0.128 nan 8.210 nan 0.000 0.437 94 G N 2.840 111.881 108.800 0.401 0.000 2.456 94 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.213 94 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.213 94 G C 0.185 175.090 174.900 0.008 0.000 1.215 94 G CA 0.795 45.831 45.100 -0.106 0.000 0.805 94 G HN 0.747 nan 8.290 nan 0.000 0.537 98 K N 1.143 121.467 120.400 -0.128 0.000 2.097 98 K HA 0.020 4.340 4.320 -0.001 0.000 0.206 98 K C 1.395 177.404 176.600 -0.985 0.000 1.049 98 K CA 1.603 57.592 56.287 -0.496 0.000 0.933 98 K CB -0.554 31.698 32.500 -0.413 0.000 0.717 98 K HN 0.618 nan 8.250 nan 0.000 0.442 99 W N 1.049 122.131 121.300 -0.363 0.000 2.388 99 W HA -0.089 4.571 4.660 -0.001 0.000 0.294 99 W C 2.224 178.865 176.519 0.204 0.000 1.212 99 W CA 0.335 57.652 57.345 -0.046 0.000 1.271 99 W CB -0.743 28.819 29.460 0.171 0.000 1.126 99 W HN -0.221 nan 8.180 nan 0.000 0.535 100 V N 0.676 120.784 119.914 0.324 0.000 2.392 100 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 100 V C 2.332 178.542 176.094 0.193 0.000 1.059 100 V CA 2.054 64.592 62.300 0.396 0.000 1.051 100 V CB -1.290 30.664 31.823 0.219 0.000 0.658 100 V HN 0.214 nan 8.190 nan 0.000 0.455 101 A N -1.065 121.749 122.820 -0.011 0.000 1.858 101 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 101 A C 2.064 179.673 177.584 0.042 0.000 1.190 101 A CA 1.990 53.998 52.037 -0.049 0.000 0.617 101 A CB -0.905 18.004 19.000 -0.152 0.000 0.827 101 A HN 0.621 nan 8.150 nan 0.000 0.443 102 Y N -0.665 119.700 120.300 0.110 0.000 2.193 102 Y HA -0.287 4.263 4.550 -0.001 0.000 0.285 102 Y C 2.691 178.496 175.900 -0.157 0.000 1.166 102 Y CA 1.378 59.518 58.100 0.066 0.000 1.181 102 Y CB -0.237 38.361 38.460 0.230 0.000 0.976 102 Y HN 0.287 nan 8.280 nan 0.000 0.520 103 R N 1.010 121.564 120.500 0.090 0.000 2.120 103 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 103 R C 0.261 176.451 176.300 -0.183 0.000 1.123 103 R CA 1.079 57.054 56.100 -0.208 0.000 0.975 103 R CB -0.273 29.776 30.300 -0.419 0.000 0.866 103 R HN 0.247 nan 8.270 nan 0.000 0.446 107 N N 1.441 120.081 118.700 -0.100 0.000 2.494 107 N HA 0.073 4.812 4.740 -0.001 0.000 0.182 107 N C 1.346 176.845 175.510 -0.019 0.000 1.076 107 N CA 1.110 54.123 53.050 -0.062 0.000 0.908 107 N CB 0.292 38.748 38.487 -0.052 0.000 0.967 107 N HN 0.522 nan 8.380 nan 0.000 0.449 108 I N -1.970 118.601 120.570 0.001 0.000 3.654 108 I HA 0.285 4.454 4.170 -0.001 0.000 0.337 108 I C 0.602 176.724 176.117 0.010 0.000 1.568 108 I CA -0.188 61.174 61.300 0.103 0.000 1.115 108 I CB 0.028 38.080 38.000 0.087 0.000 1.300 108 I HN -0.206 nan 8.210 nan 0.000 0.471 109 T N -2.598 111.911 114.554 -0.075 0.000 3.145 109 T HA 0.181 4.531 4.350 -0.001 0.000 0.255 109 T C 0.844 175.434 174.700 -0.184 0.000 1.039 109 T CA 0.237 62.278 62.100 -0.098 0.000 0.928 109 T CB -0.316 68.531 68.868 -0.036 0.000 1.029 109 T HN 0.417 nan 8.240 nan 0.000 0.554 110 S N 1.077 116.586 115.700 -0.319 0.000 2.383 110 S HA 0.433 4.902 4.470 -0.001 0.000 0.227 110 S C -0.009 174.057 174.600 -0.889 0.000 1.261 110 S CA -0.816 57.109 58.200 -0.458 0.000 1.262 110 S CB -0.353 62.597 63.200 -0.416 0.000 0.992 110 S HN 0.524 nan 8.310 nan 0.000 0.491 111 H N -1.076 117.709 119.070 -0.475 0.000 2.691 111 H HA 0.062 4.618 4.556 -0.001 0.000 0.182 111 H C 1.025 175.747 175.328 -1.010 0.000 1.040 111 H CA 0.441 55.934 56.048 -0.923 0.000 0.836 111 H CB -0.480 29.022 29.762 -0.432 0.000 0.842 111 H HN 0.408 nan 8.280 nan 0.000 0.574 112 T N 2.869 117.183 114.554 -0.399 0.000 2.969 112 T HA -0.168 4.181 4.350 -0.001 0.000 0.271 112 T C 1.852 176.468 174.700 -0.139 0.000 1.127 112 T CA 1.509 63.483 62.100 -0.209 0.000 1.102 112 T CB -0.641 68.160 68.868 -0.112 0.000 0.855 112 T HN 0.459 nan 8.240 nan 0.000 0.536 113 Y N 1.730 122.049 120.300 0.031 0.000 2.298 113 Y HA 0.010 4.559 4.550 -0.001 0.000 0.287 113 Y C 0.769 176.682 175.900 0.022 0.000 1.164 113 Y CA -0.697 57.415 58.100 0.021 0.000 1.229 113 Y CB -1.456 37.015 38.460 0.018 0.000 0.977 113 Y HN 0.118 nan 8.280 nan 0.000 0.538 114 D N 0.794 121.437 120.400 0.404 0.000 2.414 114 D HA 0.032 4.672 4.640 -0.001 0.000 0.242 114 D C 0.101 176.474 176.300 0.121 0.000 1.129 114 D CA 0.042 54.212 54.000 0.283 0.000 0.885 114 D CB 0.907 41.827 40.800 0.200 0.000 1.198 114 D HN 0.243 nan 8.370 nan 0.000 0.437 115 Q N 1.698 121.552 119.800 0.091 0.000 2.228 115 Q HA 0.199 4.539 4.340 -0.001 0.000 0.211 115 Q C 0.350 176.372 176.000 0.035 0.000 0.890 115 Q CA 0.243 56.077 55.803 0.051 0.000 0.953 115 Q CB 0.541 29.301 28.738 0.037 0.000 1.053 115 Q HN 0.566 nan 8.270 nan 0.000 0.471 116 E N -0.711 119.511 120.200 0.037 0.000 2.444 116 E HA 0.097 4.447 4.350 -0.001 0.000 0.203 116 E C 1.119 177.728 176.600 0.014 0.000 0.847 116 E CA -0.051 56.363 56.400 0.024 0.000 1.142 116 E CB 0.348 30.062 29.700 0.024 0.000 1.125 116 E HN 0.067 nan 8.360 nan 0.000 0.521 117 K N 1.641 122.048 120.400 0.011 0.000 1.991 117 K HA -0.048 4.271 4.320 -0.001 0.000 0.212 117 K C 1.223 177.814 176.600 -0.015 0.000 1.049 117 K CA 0.929 57.208 56.287 -0.014 0.000 0.932 117 K CB -0.281 32.199 32.500 -0.034 0.000 0.717 117 K HN 0.050 nan 8.250 nan 0.000 0.441 121 V N 0.352 120.208 119.914 -0.097 0.000 2.277 121 V HA -0.359 3.760 4.120 -0.001 0.000 0.253 121 V C 2.285 178.240 176.094 -0.231 0.000 1.067 121 V CA 2.938 65.114 62.300 -0.205 0.000 1.047 121 V CB -1.085 30.598 31.823 -0.233 0.000 0.649 121 V HN 0.677 nan 8.190 nan 0.000 0.447 122 Y N 0.917 121.098 120.300 -0.198 0.000 2.421 122 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 122 Y C 2.257 178.067 175.900 -0.151 0.000 1.136 122 Y CA 0.960 58.953 58.100 -0.179 0.000 1.255 122 Y CB -0.333 38.058 38.460 -0.115 0.000 0.991 122 Y HN 0.174 nan 8.280 nan 0.000 0.552 123 A N 0.105 122.879 122.820 -0.076 0.000 1.930 123 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 123 A C 1.914 179.398 177.584 -0.166 0.000 1.175 123 A CA 1.706 53.691 52.037 -0.087 0.000 0.627 123 A CB -0.529 18.454 19.000 -0.028 0.000 0.815 123 A HN 0.644 nan 8.150 nan 0.000 0.443 124 Q N -0.655 119.028 119.800 -0.196 0.000 2.373 124 Q HA 0.270 4.609 4.340 -0.001 0.000 0.206 124 Q C 1.224 177.085 176.000 -0.233 0.000 0.942 124 Q CA 0.000 55.705 55.803 -0.164 0.000 0.953 124 Q CB -0.045 28.614 28.738 -0.133 0.000 1.022 124 Q HN 0.712 nan 8.270 nan 0.000 0.502 125 I N 0.385 120.737 120.570 -0.363 0.000 2.716 125 I HA -0.176 3.993 4.170 -0.001 0.000 0.259 125 I C 1.417 177.436 176.117 -0.165 0.000 1.172 125 I CA 0.635 61.737 61.300 -0.330 0.000 1.478 125 I CB 0.090 37.781 38.000 -0.515 0.000 1.104 125 I HN 0.172 nan 8.210 nan 0.000 0.439 126 D N 0.737 121.027 120.400 -0.184 0.000 2.178 126 D HA -0.204 4.436 4.640 -0.001 0.000 0.202 126 D C 1.615 177.901 176.300 -0.024 0.000 0.974 126 D CA 1.338 55.281 54.000 -0.095 0.000 0.841 126 D CB -0.011 40.736 40.800 -0.088 0.000 0.953 126 D HN 0.337 nan 8.370 nan 0.000 0.478 127 D N -0.511 119.886 120.400 -0.005 0.000 2.120 127 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 127 D C 1.884 178.211 176.300 0.046 0.000 0.972 127 D CA 0.315 54.343 54.000 0.047 0.000 0.837 127 D CB -0.230 40.624 40.800 0.090 0.000 0.989 127 D HN 0.029 nan 8.370 nan 0.000 0.469 128 F N 1.082 120.922 119.950 -0.184 0.000 2.120 128 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 128 F C 1.852 177.581 175.800 -0.118 0.000 1.095 128 F CA 1.389 59.122 58.000 -0.444 0.000 1.249 128 F CB -0.394 38.258 39.000 -0.580 0.000 0.995 128 F HN 0.008 nan 8.300 nan 0.000 0.480 129 L N -0.306 120.894 121.223 -0.038 0.000 2.187 129 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 129 L C 2.504 179.439 176.870 0.109 0.000 1.100 129 L CA 1.126 56.001 54.840 0.059 0.000 0.765 129 L CB -0.587 41.504 42.059 0.054 0.000 0.904 129 L HN 0.334 nan 8.230 nan 0.000 0.437 130 I N -0.715 119.877 120.570 0.036 0.000 2.235 130 I HA -0.189 3.980 4.170 -0.001 0.000 0.241 130 I C 2.490 178.668 176.117 0.101 0.000 1.085 130 I CA 1.020 62.368 61.300 0.080 0.000 1.378 130 I CB 0.072 38.105 38.000 0.055 0.000 1.076 130 I HN 0.228 nan 8.210 nan 0.000 0.415 131 E N 1.004 121.240 120.200 0.061 0.000 2.031 131 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 131 E C 2.242 178.982 176.600 0.234 0.000 0.994 131 E CA 1.768 58.295 56.400 0.211 0.000 0.800 131 E CB -0.734 29.091 29.700 0.208 0.000 0.752 131 E HN 0.555 nan 8.360 nan 0.000 0.447 132 S N 0.709 116.316 115.700 -0.155 0.000 2.465 132 S HA -0.110 4.360 4.470 -0.001 0.000 0.241 132 S C 2.136 176.696 174.600 -0.066 0.000 1.000 132 S CA 1.312 59.471 58.200 -0.069 0.000 0.964 132 S CB -0.167 62.744 63.200 -0.482 0.000 0.763 132 S HN 0.084 nan 8.310 nan 0.000 0.512 133 S N 0.621 116.290 115.700 -0.052 0.000 2.371 133 S HA 0.085 4.555 4.470 -0.001 0.000 0.221 133 S C 1.351 175.913 174.600 -0.064 0.000 1.036 133 S CA 0.397 58.461 58.200 -0.227 0.000 0.965 133 S CB -0.570 62.610 63.200 -0.033 0.000 0.845 133 S HN 0.510 nan 8.310 nan 0.000 0.475 134 F N 2.697 122.624 119.950 -0.038 0.000 2.087 134 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 134 F C 1.877 177.669 175.800 -0.015 0.000 1.100 134 F CA 1.758 59.758 58.000 -0.000 0.000 1.226 134 F CB -0.795 38.245 39.000 0.067 0.000 0.983 134 F HN 0.315 nan 8.300 nan 0.000 0.479 135 L N 0.295 121.511 121.223 -0.010 0.000 1.989 135 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 135 L C 2.251 179.000 176.870 -0.202 0.000 1.071 135 L CA 1.852 56.616 54.840 -0.127 0.000 0.749 135 L CB -1.289 40.775 42.059 0.009 0.000 0.890 135 L HN 0.327 nan 8.230 nan 0.000 0.431 136 L N -0.688 120.424 121.223 -0.185 0.000 2.129 136 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 136 L C 2.497 179.233 176.870 -0.223 0.000 1.087 136 L CA 1.729 56.439 54.840 -0.216 0.000 0.757 136 L CB -0.235 41.624 42.059 -0.334 0.000 0.896 136 L HN 0.530 nan 8.230 nan 0.000 0.434 137 E N -0.898 119.149 120.200 -0.256 0.000 2.015 137 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 137 E C 2.105 178.554 176.600 -0.251 0.000 0.991 137 E CA 1.027 57.281 56.400 -0.244 0.000 0.802 137 E CB -0.007 29.534 29.700 -0.266 0.000 0.759 137 E HN 0.486 nan 8.360 nan 0.000 0.447 138 Q N 0.368 119.958 119.800 -0.349 0.000 2.181 138 Q HA -0.150 4.190 4.340 -0.001 0.000 0.205 138 Q C 2.311 178.194 176.000 -0.196 0.000 0.980 138 Q CA 1.006 56.633 55.803 -0.292 0.000 0.862 138 Q CB -0.221 28.303 28.738 -0.356 0.000 0.905 138 Q HN 0.384 nan 8.270 nan 0.000 0.429 139 L N -0.169 120.942 121.223 -0.187 0.000 2.109 139 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 139 L C 2.651 179.449 176.870 -0.120 0.000 1.086 139 L CA 0.730 55.485 54.840 -0.143 0.000 0.760 139 L CB -0.352 41.627 42.059 -0.134 0.000 0.910 139 L HN 0.159 nan 8.230 nan 0.000 0.437 140 R N 0.377 120.802 120.500 -0.125 0.000 2.120 140 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 140 R C 2.126 178.373 176.300 -0.089 0.000 1.123 140 R CA 1.207 57.245 56.100 -0.102 0.000 0.975 140 R CB 0.007 30.242 30.300 -0.108 0.000 0.866 140 R HN 0.458 nan 8.270 nan 0.000 0.446 141 Q N -0.530 119.212 119.800 -0.097 0.000 2.437 141 Q HA -0.106 4.233 4.340 -0.001 0.000 0.210 141 Q C 0.642 176.602 176.000 -0.067 0.000 0.972 141 Q CA 0.702 56.457 55.803 -0.079 0.000 0.903 141 Q CB 0.160 28.848 28.738 -0.084 0.000 0.967 141 Q HN 0.024 nan 8.270 nan 0.000 0.486 142 R N 0.000 120.456 120.500 -0.073 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 142 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 142 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535