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 1ier_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 S N 1.194 116.896 115.700 0.003 0.000 2.560 2 S HA 0.142 4.610 4.470 -0.002 0.000 0.284 2 S C 1.450 176.044 174.600 -0.009 0.000 1.327 2 S CA 0.719 58.915 58.200 -0.006 0.000 1.055 2 S CB 0.580 63.774 63.200 -0.011 0.000 0.868 2 S HN 0.604 nan 8.310 nan 0.000 0.506 3 Q N 3.177 122.969 119.800 -0.014 0.000 2.369 3 Q HA -0.064 4.275 4.340 -0.002 0.000 0.206 3 Q C 1.278 177.265 176.000 -0.021 0.000 0.963 3 Q CA 0.999 56.793 55.803 -0.015 0.000 0.894 3 Q CB -0.162 28.567 28.738 -0.015 0.000 0.965 3 Q HN 0.687 nan 8.270 nan 0.000 0.475 4 I N 0.792 121.344 120.570 -0.030 0.000 2.867 4 I HA 0.021 4.190 4.170 -0.002 0.000 0.265 4 I C 1.063 177.150 176.117 -0.050 0.000 1.162 4 I CA -0.020 61.252 61.300 -0.046 0.000 1.471 4 I CB 0.051 38.016 38.000 -0.059 0.000 1.123 4 I HN 0.076 nan 8.210 nan 0.000 0.440 5 R N 2.195 122.676 120.500 -0.032 0.000 2.480 5 R HA 0.039 4.378 4.340 -0.002 0.000 0.303 5 R C -0.226 176.079 176.300 0.008 0.000 0.985 5 R CA 0.493 56.587 56.100 -0.009 0.000 1.051 5 R CB 0.058 30.381 30.300 0.039 0.000 0.935 5 R HN 0.287 nan 8.270 nan 0.000 0.410 6 Q N 3.843 123.652 119.800 0.014 0.000 2.284 6 Q HA 0.049 4.387 4.340 -0.002 0.000 0.269 6 Q C -0.812 175.222 176.000 0.058 0.000 1.026 6 Q CA -0.418 55.399 55.803 0.022 0.000 0.831 6 Q CB 1.202 29.935 28.738 -0.008 0.000 1.322 6 Q HN 0.909 nan 8.270 nan 0.000 0.419 7 N N 2.875 121.614 118.700 0.065 0.000 2.725 7 N HA -0.266 4.473 4.740 -0.002 0.000 0.249 7 N C -1.768 173.826 175.510 0.140 0.000 1.103 7 N CA 0.528 53.622 53.050 0.074 0.000 0.707 7 N CB -0.354 38.168 38.487 0.058 0.000 1.043 7 N HN 0.561 nan 8.380 nan 0.000 0.553 8 Y N 1.502 121.790 120.300 -0.020 0.000 2.555 8 Y HA 0.351 4.899 4.550 -0.002 0.000 0.326 8 Y C 0.178 176.062 175.900 -0.026 0.000 0.984 8 Y CA -0.533 57.553 58.100 -0.023 0.000 1.298 8 Y CB 0.395 38.836 38.460 -0.032 0.000 1.094 8 Y HN 0.193 nan 8.280 nan 0.000 0.500 9 S N 1.176 116.705 115.700 -0.284 0.000 2.600 9 S HA 0.092 4.561 4.470 -0.002 0.000 0.265 9 S C 1.274 175.672 174.600 -0.337 0.000 1.325 9 S CA 0.071 58.130 58.200 -0.235 0.000 1.002 9 S CB 1.104 64.206 63.200 -0.164 0.000 0.921 9 S HN 0.727 nan 8.310 nan 0.000 0.554 10 T N -1.142 113.295 114.554 -0.194 0.000 2.951 10 T HA -0.038 4.311 4.350 -0.002 0.000 0.268 10 T C 1.204 175.798 174.700 -0.176 0.000 1.073 10 T CA 1.143 63.142 62.100 -0.169 0.000 1.134 10 T CB -0.588 68.223 68.868 -0.094 0.000 0.884 10 T HN 0.646 nan 8.240 nan 0.000 0.479 11 E N 1.226 121.331 120.200 -0.158 0.000 2.077 11 E HA -0.010 4.338 4.350 -0.002 0.000 0.193 11 E C 2.350 178.853 176.600 -0.162 0.000 0.989 11 E CA 0.745 57.067 56.400 -0.130 0.000 0.800 11 E CB -0.778 28.864 29.700 -0.096 0.000 0.746 11 E HN 0.337 nan 8.360 nan 0.000 0.452 12 V N 1.020 120.788 119.914 -0.244 0.000 2.307 12 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 12 V C 2.380 178.289 176.094 -0.309 0.000 1.045 12 V CA 2.028 64.165 62.300 -0.272 0.000 1.024 12 V CB -0.414 31.199 31.823 -0.350 0.000 0.651 12 V HN 0.328 nan 8.190 nan 0.000 0.449 13 E N 0.358 120.281 120.200 -0.462 0.000 2.058 13 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 13 E C 2.205 178.733 176.600 -0.119 0.000 0.997 13 E CA 1.612 57.857 56.400 -0.258 0.000 0.801 13 E CB -0.229 29.334 29.700 -0.228 0.000 0.746 13 E HN 0.554 nan 8.360 nan 0.000 0.450 14 A N 1.229 123.976 122.820 -0.122 0.000 1.877 14 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 14 A C 2.432 179.977 177.584 -0.065 0.000 1.186 14 A CA 1.869 53.858 52.037 -0.081 0.000 0.620 14 A CB -0.843 18.114 19.000 -0.072 0.000 0.822 14 A HN 0.434 nan 8.150 nan 0.000 0.443 15 A N -0.613 122.164 122.820 -0.070 0.000 1.933 15 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 15 A C 2.206 179.770 177.584 -0.033 0.000 1.175 15 A CA 1.763 53.773 52.037 -0.044 0.000 0.628 15 A CB -0.871 18.102 19.000 -0.045 0.000 0.814 15 A HN 0.387 nan 8.150 nan 0.000 0.444 16 V N 0.577 120.466 119.914 -0.041 0.000 2.407 16 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 16 V C 2.146 178.219 176.094 -0.035 0.000 1.055 16 V CA 2.302 64.584 62.300 -0.030 0.000 1.049 16 V CB -1.088 30.736 31.823 0.002 0.000 0.662 16 V HN 0.664 nan 8.190 nan 0.000 0.455 17 N N -0.461 118.208 118.700 -0.051 0.000 2.188 17 N HA -0.167 4.572 4.740 -0.002 0.000 0.184 17 N C 2.126 177.619 175.510 -0.029 0.000 1.018 17 N CA 0.692 53.698 53.050 -0.075 0.000 0.858 17 N CB -0.127 38.294 38.487 -0.110 0.000 0.989 17 N HN 0.231 nan 8.380 nan 0.000 0.426 18 R N 1.114 121.608 120.500 -0.011 0.000 2.075 18 R HA -0.050 4.288 4.340 -0.002 0.000 0.232 18 R C 1.923 178.257 176.300 0.056 0.000 1.126 18 R CA 0.889 57.001 56.100 0.020 0.000 0.963 18 R CB -0.598 29.709 30.300 0.012 0.000 0.858 18 R HN 0.227 nan 8.270 nan 0.000 0.435 19 L N 0.792 122.047 121.223 0.053 0.000 2.201 19 L HA -0.080 4.259 4.340 -0.002 0.000 0.212 19 L C 2.219 179.194 176.870 0.174 0.000 1.105 19 L CA 1.140 56.049 54.840 0.114 0.000 0.775 19 L CB -0.337 41.754 42.059 0.052 0.000 0.913 19 L HN -0.101 nan 8.230 nan 0.000 0.440 20 V N -0.125 119.849 119.914 0.099 0.000 2.295 20 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 20 V C 2.367 178.585 176.094 0.207 0.000 1.049 20 V CA 1.945 64.331 62.300 0.143 0.000 1.024 20 V CB -0.779 31.101 31.823 0.095 0.000 0.648 20 V HN 0.598 nan 8.190 nan 0.000 0.447 21 N N 0.007 118.803 118.700 0.160 0.000 2.104 21 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 21 N C 1.703 177.308 175.510 0.158 0.000 1.024 21 N CA 1.563 54.708 53.050 0.158 0.000 0.853 21 N CB -0.223 38.332 38.487 0.114 0.000 1.008 21 N HN 0.423 nan 8.380 nan 0.000 0.424 22 L N -1.008 120.312 121.223 0.162 0.000 2.056 22 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 22 L C 1.711 178.660 176.870 0.131 0.000 1.078 22 L CA 1.091 56.008 54.840 0.129 0.000 0.749 22 L CB -0.624 41.500 42.059 0.109 0.000 0.901 22 L HN 0.300 nan 8.230 nan 0.000 0.433 23 Y N -0.595 119.767 120.300 0.103 0.000 2.242 23 Y HA -0.223 4.326 4.550 -0.002 0.000 0.291 23 Y C 2.329 178.309 175.900 0.134 0.000 1.137 23 Y CA 0.987 59.167 58.100 0.134 0.000 1.181 23 Y CB -0.182 38.376 38.460 0.163 0.000 0.989 23 Y HN 0.031 nan 8.280 nan 0.000 0.527 24 L N -0.149 121.233 121.223 0.265 0.000 2.093 24 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 24 L C 2.491 179.454 176.870 0.154 0.000 1.085 24 L CA 1.530 56.480 54.840 0.185 0.000 0.755 24 L CB -0.882 41.272 42.059 0.159 0.000 0.904 24 L HN 0.122 nan 8.230 nan 0.000 0.435 25 R N -0.790 119.796 120.500 0.143 0.000 2.075 25 R HA -0.109 4.230 4.340 -0.002 0.000 0.232 25 R C 2.144 178.503 176.300 0.098 0.000 1.126 25 R CA 1.225 57.416 56.100 0.151 0.000 0.963 25 R CB -0.104 30.263 30.300 0.112 0.000 0.858 25 R HN 0.344 nan 8.270 nan 0.000 0.435 26 A N 0.099 122.931 122.820 0.019 0.000 1.908 26 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 26 A C 2.181 179.758 177.584 -0.011 0.000 1.181 26 A CA 2.075 54.053 52.037 -0.099 0.000 0.627 26 A CB -0.796 18.128 19.000 -0.127 0.000 0.818 26 A HN 0.455 nan 8.150 nan 0.000 0.445 27 S N -2.067 113.728 115.700 0.158 0.000 2.368 27 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 27 S C 1.944 176.702 174.600 0.263 0.000 1.030 27 S CA 1.661 60.010 58.200 0.248 0.000 0.999 27 S CB -0.533 62.801 63.200 0.224 0.000 0.844 27 S HN 0.624 nan 8.310 nan 0.000 0.459 28 Y N 2.435 122.776 120.300 0.069 0.000 2.181 28 Y HA -0.066 4.482 4.550 -0.002 0.000 0.288 28 Y C 2.639 178.562 175.900 0.037 0.000 1.146 28 Y CA 1.876 60.016 58.100 0.065 0.000 1.164 28 Y CB -1.216 37.277 38.460 0.054 0.000 0.982 28 Y HN 0.271 nan 8.280 nan 0.000 0.515 29 T N -0.172 114.379 114.554 -0.005 0.000 2.684 29 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 29 T C 1.595 176.112 174.700 -0.304 0.000 1.036 29 T CA 1.949 63.917 62.100 -0.221 0.000 1.148 29 T CB -0.604 68.061 68.868 -0.339 0.000 0.863 29 T HN 0.318 nan 8.240 nan 0.000 0.436 30 Y N 0.683 120.922 120.300 -0.101 0.000 2.352 30 Y HA 0.087 4.636 4.550 -0.002 0.000 0.292 30 Y C 2.061 177.969 175.900 0.013 0.000 1.136 30 Y CA -0.277 57.766 58.100 -0.096 0.000 1.227 30 Y CB -0.781 37.700 38.460 0.034 0.000 0.991 30 Y HN 0.120 nan 8.280 nan 0.000 0.545 31 L N -0.959 120.417 121.223 0.255 0.000 2.017 31 L HA -0.184 4.154 4.340 -0.002 0.000 0.208 31 L C 2.627 179.697 176.870 0.333 0.000 1.073 31 L CA 2.036 57.076 54.840 0.333 0.000 0.745 31 L CB -1.022 41.260 42.059 0.372 0.000 0.894 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 S N -0.949 114.848 115.700 0.163 0.000 2.348 32 S HA -0.156 4.313 4.470 -0.002 0.000 0.221 32 S C 2.014 176.696 174.600 0.136 0.000 1.033 32 S CA 1.364 59.675 58.200 0.185 0.000 1.010 32 S CB -0.421 62.880 63.200 0.169 0.000 0.891 32 S HN 0.364 nan 8.310 nan 0.000 0.442 33 L N 1.700 122.737 121.223 -0.310 0.000 2.013 33 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 33 L C 2.683 179.639 176.870 0.144 0.000 1.073 33 L CA 2.243 56.752 54.840 -0.552 0.000 0.753 33 L CB -2.008 39.380 42.059 -1.119 0.000 0.890 33 L HN 0.508 nan 8.230 nan 0.000 0.432 34 G N -1.777 107.161 108.800 0.230 0.000 2.421 34 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.216 34 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.216 34 G C 1.512 176.464 174.900 0.087 0.000 1.171 34 G CA 0.599 45.838 45.100 0.232 0.000 0.775 34 G HN 0.320 nan 8.290 nan 0.000 0.543 35 F N -0.683 119.401 119.950 0.224 0.000 2.407 35 F HA 0.108 4.634 4.527 -0.002 0.000 0.299 35 F C 2.216 178.126 175.800 0.183 0.000 1.097 35 F CA 0.431 58.536 58.000 0.176 0.000 1.422 35 F CB -0.320 38.765 39.000 0.141 0.000 1.067 35 F HN 0.242 nan 8.300 nan 0.000 0.539 36 Y N -0.622 119.818 120.300 0.233 0.000 2.224 36 Y HA -0.238 4.311 4.550 -0.002 0.000 0.289 36 Y C 1.644 177.506 175.900 -0.064 0.000 1.146 36 Y CA 1.525 59.669 58.100 0.074 0.000 1.182 36 Y CB -0.736 37.779 38.460 0.091 0.000 0.983 36 Y HN -0.001 nan 8.280 nan 0.000 0.524 37 F N -0.021 119.975 119.950 0.078 0.000 2.811 37 F HA 0.046 4.572 4.527 -0.002 0.000 0.301 37 F C 1.715 177.485 175.800 -0.050 0.000 1.151 37 F CA 1.092 59.081 58.000 -0.019 0.000 1.412 37 F CB -0.222 38.870 39.000 0.154 0.000 1.113 37 F HN 0.144 nan 8.300 nan 0.000 0.579 38 D N -0.272 120.176 120.400 0.079 0.000 2.350 38 D HA 0.010 4.649 4.640 -0.002 0.000 0.213 38 D C 0.784 177.100 176.300 0.026 0.000 1.031 38 D CA 0.090 54.113 54.000 0.038 0.000 0.861 38 D CB 0.193 41.004 40.800 0.017 0.000 0.926 38 D HN -0.013 nan 8.370 nan 0.000 0.520 39 R N 1.060 121.538 120.500 -0.038 0.000 2.585 39 R HA 0.001 4.340 4.340 -0.002 0.000 0.275 39 R C 1.361 177.629 176.300 -0.053 0.000 1.018 39 R CA 0.637 56.701 56.100 -0.061 0.000 1.072 39 R CB 0.513 30.709 30.300 -0.173 0.000 0.953 39 R HN 0.356 nan 8.270 nan 0.000 0.419 40 D N 2.303 122.689 120.400 -0.022 0.000 2.218 40 D HA -0.189 4.450 4.640 -0.002 0.000 0.204 40 D C 0.431 176.717 176.300 -0.024 0.000 0.976 40 D CA 1.161 55.154 54.000 -0.011 0.000 0.853 40 D CB 0.025 40.825 40.800 0.000 0.000 0.939 40 D HN 0.611 nan 8.370 nan 0.000 0.481 41 D N 0.506 120.877 120.400 -0.048 0.000 2.340 41 D HA -0.018 4.621 4.640 -0.002 0.000 0.220 41 D C 1.691 177.942 176.300 -0.082 0.000 1.039 41 D CA -0.091 53.880 54.000 -0.050 0.000 0.866 41 D CB 0.497 41.271 40.800 -0.043 0.000 0.913 41 D HN 0.268 nan 8.370 nan 0.000 0.523 42 V N 0.198 120.035 119.914 -0.129 0.000 2.950 42 V HA 0.370 4.489 4.120 -0.002 0.000 0.231 42 V C 1.074 177.164 176.094 -0.006 0.000 1.205 42 V CA 0.365 62.576 62.300 -0.148 0.000 1.239 42 V CB -0.563 30.978 31.823 -0.470 0.000 1.050 42 V HN 0.329 nan 8.190 nan 0.000 0.498 43 A N 0.847 123.665 122.820 -0.004 0.000 2.519 43 A HA -0.199 4.120 4.320 -0.002 0.000 0.297 43 A C -0.135 177.509 177.584 0.100 0.000 1.472 43 A CA 0.856 52.922 52.037 0.048 0.000 0.739 43 A CB -1.976 17.047 19.000 0.038 0.000 1.096 43 A HN 0.482 nan 8.150 nan 0.000 0.414 44 L N 0.100 121.416 121.223 0.155 0.000 2.457 44 L HA 0.283 4.622 4.340 -0.002 0.000 0.252 44 L C 1.347 178.261 176.870 0.074 0.000 1.132 44 L CA 0.067 54.988 54.840 0.135 0.000 0.938 44 L CB 1.071 43.261 42.059 0.217 0.000 1.246 44 L HN 0.697 nan 8.230 nan 0.000 0.476 45 E N 2.059 122.268 120.200 0.016 0.000 2.070 45 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 45 E C 1.877 178.458 176.600 -0.031 0.000 1.004 45 E CA 1.905 58.288 56.400 -0.028 0.000 0.805 45 E CB 0.201 29.880 29.700 -0.035 0.000 0.744 45 E HN 0.815 nan 8.360 nan 0.000 0.451 46 G N 0.175 108.936 108.800 -0.064 0.000 2.422 46 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.218 46 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.218 46 G C 1.619 176.460 174.900 -0.099 0.000 1.146 46 G CA 0.958 46.006 45.100 -0.087 0.000 0.769 46 G HN 0.254 nan 8.290 nan 0.000 0.547 47 V N 0.271 120.091 119.914 -0.156 0.000 2.453 47 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 47 V C 2.948 178.996 176.094 -0.077 0.000 1.048 47 V CA 1.463 63.593 62.300 -0.283 0.000 1.049 47 V CB -0.507 30.946 31.823 -0.617 0.000 0.672 47 V HN 0.616 nan 8.190 nan 0.000 0.457 48 C N 0.043 119.378 119.300 0.057 0.000 2.413 48 C HA -0.241 4.218 4.460 -0.002 0.000 0.276 48 C C 2.623 177.648 174.990 0.058 0.000 1.248 48 C CA 1.732 60.819 59.018 0.115 0.000 1.742 48 C CB -1.177 26.558 27.740 -0.008 0.000 2.017 48 C HN 0.703 nan 8.230 nan 0.000 0.481 49 H N -1.881 117.161 119.070 -0.047 0.000 2.357 49 H HA -0.103 4.452 4.556 -0.002 0.000 0.301 49 H C 2.042 177.311 175.328 -0.097 0.000 1.082 49 H CA 1.942 57.947 56.048 -0.072 0.000 1.342 49 H CB -0.293 29.428 29.762 -0.070 0.000 1.389 49 H HN 0.589 nan 8.280 nan 0.000 0.511 50 F N 0.352 120.201 119.950 -0.167 0.000 2.120 50 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 50 F C 1.511 177.051 175.800 -0.434 0.000 1.095 50 F CA 1.384 59.157 58.000 -0.378 0.000 1.249 50 F CB -0.360 38.281 39.000 -0.600 0.000 0.995 50 F HN 0.054 nan 8.300 nan 0.000 0.480 51 F N 0.136 120.033 119.950 -0.087 0.000 2.367 51 F HA 0.072 4.598 4.527 -0.002 0.000 0.298 51 F C 2.450 178.145 175.800 -0.175 0.000 1.094 51 F CA 0.894 58.775 58.000 -0.199 0.000 1.409 51 F CB -0.734 38.292 39.000 0.043 0.000 1.064 51 F HN -0.167 nan 8.300 nan 0.000 0.528 52 R N -0.000 120.537 120.500 0.062 0.000 2.119 52 R HA -0.119 4.220 4.340 -0.002 0.000 0.222 52 R C 2.137 178.430 176.300 -0.013 0.000 1.088 52 R CA 1.050 57.179 56.100 0.049 0.000 0.984 52 R CB -0.308 30.005 30.300 0.021 0.000 0.884 52 R HN 0.328 nan 8.270 nan 0.000 0.447 53 E N 1.092 121.229 120.200 -0.104 0.000 2.077 53 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 53 E C 1.885 178.352 176.600 -0.223 0.000 0.989 53 E CA 0.939 57.243 56.400 -0.161 0.000 0.800 53 E CB 0.041 29.603 29.700 -0.229 0.000 0.746 53 E HN 0.273 nan 8.360 nan 0.000 0.452 54 L N 0.320 121.301 121.223 -0.404 0.000 2.131 54 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 54 L C 2.651 179.411 176.870 -0.183 0.000 1.092 54 L CA 0.890 55.436 54.840 -0.490 0.000 0.759 54 L CB -0.446 40.924 42.059 -1.149 0.000 0.903 54 L HN 0.222 nan 8.230 nan 0.000 0.435 55 A N -0.148 122.665 122.820 -0.011 0.000 1.902 55 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 55 A C 2.272 179.937 177.584 0.136 0.000 1.181 55 A CA 1.968 54.120 52.037 0.192 0.000 0.623 55 A CB -0.481 18.654 19.000 0.226 0.000 0.818 55 A HN 0.487 nan 8.150 nan 0.000 0.443 56 E N -0.298 119.944 120.200 0.070 0.000 2.047 56 E HA -0.218 4.130 4.350 -0.002 0.000 0.191 56 E C 1.968 178.604 176.600 0.060 0.000 0.987 56 E CA 1.264 57.702 56.400 0.062 0.000 0.799 56 E CB -0.177 29.540 29.700 0.028 0.000 0.752 56 E HN 0.723 nan 8.360 nan 0.000 0.449 57 E N 0.029 120.242 120.200 0.022 0.000 2.085 57 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 57 E C 2.109 178.792 176.600 0.139 0.000 0.994 57 E CA 0.998 57.420 56.400 0.036 0.000 0.801 57 E CB 0.131 29.815 29.700 -0.026 0.000 0.743 57 E HN 0.081 nan 8.360 nan 0.000 0.453 58 K N 0.419 120.936 120.400 0.195 0.000 2.148 58 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 58 K C 2.044 178.853 176.600 0.348 0.000 1.050 58 K CA 0.674 57.167 56.287 0.344 0.000 0.942 58 K CB -0.258 32.423 32.500 0.303 0.000 0.724 58 K HN 0.106 nan 8.250 nan 0.000 0.446 59 R N 1.677 122.313 120.500 0.226 0.000 2.075 59 R HA -0.111 4.227 4.340 -0.002 0.000 0.232 59 R C 1.694 178.088 176.300 0.157 0.000 1.126 59 R CA 1.462 57.670 56.100 0.181 0.000 0.963 59 R CB 0.031 30.410 30.300 0.131 0.000 0.858 59 R HN 0.206 nan 8.270 nan 0.000 0.435 60 E N -0.707 119.571 120.200 0.129 0.000 2.150 60 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 60 E C 1.858 178.519 176.600 0.101 0.000 0.985 60 E CA 1.014 57.467 56.400 0.088 0.000 0.814 60 E CB -0.165 29.562 29.700 0.045 0.000 0.752 60 E HN 0.601 nan 8.360 nan 0.000 0.466 61 G N 1.117 110.017 108.800 0.167 0.000 2.440 61 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 61 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 61 G C 1.647 176.589 174.900 0.070 0.000 1.154 61 G CA 0.869 46.062 45.100 0.155 0.000 0.767 61 G HN 0.352 nan 8.290 nan 0.000 0.552 62 A N 0.776 123.664 122.820 0.114 0.000 1.898 62 A HA 0.051 4.370 4.320 -0.002 0.000 0.216 62 A C 2.148 179.805 177.584 0.121 0.000 1.181 62 A CA 1.764 53.865 52.037 0.107 0.000 0.620 62 A CB -0.333 18.789 19.000 0.204 0.000 0.819 62 A HN 0.439 nan 8.150 nan 0.000 0.442 63 E N -0.529 119.745 120.200 0.123 0.000 2.110 63 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 63 E C 2.293 178.957 176.600 0.107 0.000 0.988 63 E CA 0.902 57.366 56.400 0.106 0.000 0.804 63 E CB -0.160 29.589 29.700 0.082 0.000 0.745 63 E HN 0.483 nan 8.360 nan 0.000 0.458 64 R N 0.367 120.949 120.500 0.137 0.000 2.096 64 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 64 R C 2.390 178.852 176.300 0.269 0.000 1.127 64 R CA 0.829 57.048 56.100 0.200 0.000 0.968 64 R CB -0.151 30.288 30.300 0.233 0.000 0.861 64 R HN 0.195 nan 8.270 nan 0.000 0.440 65 L N 0.384 121.744 121.223 0.228 0.000 2.141 65 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 65 L C 2.239 179.112 176.870 0.005 0.000 1.094 65 L CA 0.941 55.837 54.840 0.092 0.000 0.763 65 L CB -0.237 41.806 42.059 -0.026 0.000 0.908 65 L HN 0.211 nan 8.230 nan 0.000 0.437 66 L N -0.529 120.723 121.223 0.047 0.000 2.109 66 L HA -0.184 4.154 4.340 -0.002 0.000 0.207 66 L C 2.601 179.474 176.870 0.004 0.000 1.086 66 L CA 0.831 55.693 54.840 0.037 0.000 0.760 66 L CB -0.316 41.812 42.059 0.116 0.000 0.910 66 L HN 0.142 nan 8.230 nan 0.000 0.437 67 K N 0.090 120.499 120.400 0.015 0.000 2.057 67 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 67 K C 2.107 178.660 176.600 -0.078 0.000 1.049 67 K CA 1.449 57.730 56.287 -0.009 0.000 0.931 67 K CB -0.224 32.288 32.500 0.021 0.000 0.714 67 K HN 0.046 nan 8.250 nan 0.000 0.440 68 M N 0.463 119.975 119.600 -0.147 0.000 2.175 68 M HA -0.185 4.294 4.480 -0.002 0.000 0.264 68 M C 1.962 178.085 176.300 -0.296 0.000 1.063 68 M CA 1.749 56.853 55.300 -0.326 0.000 1.119 68 M CB -0.363 31.759 32.600 -0.797 0.000 1.377 68 M HN 0.205 nan 8.290 nan 0.000 0.415 69 Q N 1.045 120.725 119.800 -0.201 0.000 2.061 69 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 69 Q C 1.590 177.485 176.000 -0.175 0.000 0.984 69 Q CA 2.333 58.045 55.803 -0.151 0.000 0.846 69 Q CB -0.340 28.359 28.738 -0.065 0.000 0.902 69 Q HN 0.508 nan 8.270 nan 0.000 0.421 70 N N -0.192 118.434 118.700 -0.123 0.000 2.166 70 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 70 N C 1.590 177.015 175.510 -0.141 0.000 1.019 70 N CA 1.271 54.259 53.050 -0.103 0.000 0.856 70 N CB -0.144 38.309 38.487 -0.057 0.000 0.993 70 N HN 0.444 nan 8.380 nan 0.000 0.426 71 Q N -0.089 119.610 119.800 -0.169 0.000 2.170 71 Q HA 0.020 4.358 4.340 -0.002 0.000 0.203 71 Q C 1.255 177.095 176.000 -0.266 0.000 0.976 71 Q CA 0.829 56.522 55.803 -0.183 0.000 0.858 71 Q CB 0.144 28.780 28.738 -0.170 0.000 0.907 71 Q HN 0.205 nan 8.270 nan 0.000 0.433 72 R N -0.947 119.308 120.500 -0.408 0.000 2.300 72 R HA 0.082 4.421 4.340 -0.002 0.000 0.199 72 R C 1.050 177.084 176.300 -0.444 0.000 0.920 72 R CA 0.783 56.521 56.100 -0.603 0.000 1.046 72 R CB 0.619 30.138 30.300 -1.302 0.000 0.984 72 R HN 0.418 nan 8.270 nan 0.000 0.493 73 G N 0.266 108.908 108.800 -0.263 0.000 2.141 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G C 0.472 175.361 174.900 -0.018 0.000 0.982 73 G CA 0.056 45.089 45.100 -0.112 0.000 0.662 73 G HN 0.573 nan 8.290 nan 0.000 0.527 74 G N -0.805 107.985 108.800 -0.017 0.000 2.562 74 G HA2 0.594 4.553 3.960 -0.002 0.000 0.275 74 G HA3 0.594 4.553 3.960 -0.002 0.000 0.275 74 G C -0.105 174.815 174.900 0.034 0.000 1.196 74 G CA -0.631 44.564 45.100 0.158 0.000 0.908 74 G HN 0.296 nan 8.290 nan 0.000 0.524 75 R N -0.193 120.320 120.500 0.021 0.000 2.445 75 R HA 0.545 4.883 4.340 -0.002 0.000 0.308 75 R C 0.036 176.288 176.300 -0.079 0.000 0.961 75 R CA -0.741 55.343 56.100 -0.028 0.000 0.862 75 R CB 1.538 31.824 30.300 -0.024 0.000 1.144 75 R HN 0.619 nan 8.270 nan 0.000 0.447 76 A N 4.339 127.081 122.820 -0.129 0.000 2.409 76 A HA 0.501 4.820 4.320 -0.002 0.000 0.262 76 A C -0.250 177.110 177.584 -0.374 0.000 1.113 76 A CA -0.174 51.684 52.037 -0.297 0.000 0.790 76 A CB 0.256 19.039 19.000 -0.361 0.000 1.046 76 A HN 0.603 nan 8.150 nan 0.000 0.496 77 L N 2.629 123.575 121.223 -0.461 0.000 2.406 77 L HA 0.478 4.817 4.340 -0.002 0.000 0.272 77 L C -1.243 175.349 176.870 -0.463 0.000 0.980 77 L CA -0.337 54.294 54.840 -0.348 0.000 0.831 77 L CB 1.629 43.595 42.059 -0.155 0.000 1.253 77 L HN 0.654 nan 8.230 nan 0.000 0.406 78 F N 1.642 121.598 119.950 0.011 0.000 2.379 78 F HA 0.517 5.043 4.527 -0.002 0.000 0.332 78 F C 0.568 176.375 175.800 0.011 0.000 1.096 78 F CA -0.408 57.599 58.000 0.012 0.000 1.105 78 F CB 1.180 40.185 39.000 0.008 0.000 1.189 78 F HN 0.387 nan 8.300 nan 0.000 0.515 79 Q N 0.535 120.461 119.800 0.210 0.000 2.495 79 Q HA 0.307 4.646 4.340 -0.002 0.000 0.283 79 Q C -1.195 174.871 176.000 0.110 0.000 1.097 79 Q CA -1.004 54.873 55.803 0.123 0.000 0.836 79 Q CB 1.382 30.169 28.738 0.081 0.000 1.426 79 Q HN 0.471 nan 8.270 nan 0.000 0.459 80 D N 0.866 121.310 120.400 0.074 0.000 2.443 80 D HA 0.144 4.783 4.640 -0.002 0.000 0.239 80 D C -0.438 175.900 176.300 0.064 0.000 1.136 80 D CA 0.021 54.054 54.000 0.056 0.000 0.879 80 D CB 0.474 41.302 40.800 0.047 0.000 1.195 80 D HN 0.098 nan 8.370 nan 0.000 0.443 81 L N 3.071 124.322 121.223 0.047 0.000 2.261 81 L HA 0.131 4.470 4.340 -0.002 0.000 0.289 81 L C 0.242 177.191 176.870 0.132 0.000 1.059 81 L CA -0.390 54.491 54.840 0.069 0.000 0.816 81 L CB 0.930 42.983 42.059 -0.011 0.000 1.191 81 L HN 0.210 nan 8.230 nan 0.000 0.431 82 Q N 3.645 123.529 119.800 0.140 0.000 2.330 82 Q HA 0.064 4.402 4.340 -0.002 0.000 0.279 82 Q C -0.158 175.973 176.000 0.218 0.000 1.024 82 Q CA 0.282 56.167 55.803 0.138 0.000 0.900 82 Q CB 0.526 29.319 28.738 0.092 0.000 1.221 82 Q HN 0.504 nan 8.270 nan 0.000 0.396 83 K N 3.528 124.034 120.400 0.177 0.000 2.336 83 K HA 0.294 4.613 4.320 -0.002 0.000 0.262 83 K C -2.162 174.424 176.600 -0.023 0.000 0.992 83 K CA -1.385 54.959 56.287 0.095 0.000 0.927 83 K CB -0.277 32.245 32.500 0.036 0.000 0.956 83 K HN 0.293 nan 8.250 nan 0.000 0.495 84 P HA -0.061 nan 4.420 nan 0.000 0.267 84 P C 0.190 177.481 177.300 -0.015 0.000 1.200 84 P CA -0.181 62.908 63.100 -0.018 0.000 0.772 84 P CB 0.798 32.538 31.700 0.066 0.000 0.855 85 S N 0.335 116.051 115.700 0.027 0.000 2.469 85 S HA -0.118 4.351 4.470 -0.002 0.000 0.238 85 S C 0.535 174.990 174.600 -0.242 0.000 0.998 85 S CA 0.799 58.960 58.200 -0.065 0.000 0.957 85 S CB -0.442 62.751 63.200 -0.013 0.000 0.764 85 S HN 0.545 nan 8.310 nan 0.000 0.514 86 Q N -0.494 119.010 119.800 -0.493 0.000 2.421 86 Q HA 0.401 4.740 4.340 -0.002 0.000 0.280 86 Q C -0.658 174.841 176.000 -0.835 0.000 1.085 86 Q CA -0.712 54.571 55.803 -0.867 0.000 0.807 86 Q CB 1.932 29.746 28.738 -1.539 0.000 1.405 86 Q HN 0.034 nan 8.270 nan 0.000 0.419 87 D N 0.272 120.283 120.400 -0.649 0.000 2.324 87 D HA 0.048 4.687 4.640 -0.002 0.000 0.212 87 D C -0.400 175.596 176.300 -0.506 0.000 0.984 87 D CA 0.898 54.645 54.000 -0.421 0.000 0.885 87 D CB 0.894 41.558 40.800 -0.226 0.000 0.996 87 D HN 0.399 nan 8.370 nan 0.000 0.505 88 E N -0.583 119.181 120.200 -0.727 0.000 2.212 88 E HA 0.245 4.594 4.350 -0.002 0.000 0.268 88 E C -0.441 175.449 176.600 -1.183 0.000 0.902 88 E CA -0.563 55.379 56.400 -0.764 0.000 0.779 88 E CB 1.865 31.373 29.700 -0.320 0.000 1.172 88 E HN 0.061 nan 8.360 nan 0.000 0.409 89 W N 1.389 121.884 121.300 -1.343 0.000 2.846 89 W HA 0.287 4.946 4.660 -0.002 0.000 0.391 89 W C 1.013 177.296 176.519 -0.393 0.000 1.011 89 W CA 0.242 57.108 57.345 -0.799 0.000 1.832 89 W CB 0.939 29.964 29.460 -0.725 0.000 1.151 89 W HN 0.981 nan 8.180 nan 0.000 0.582 90 G N 0.887 109.600 108.800 -0.145 0.000 2.547 90 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.271 90 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.271 90 G C 0.231 175.309 174.900 0.296 0.000 1.209 90 G CA 0.264 45.431 45.100 0.112 0.000 0.959 90 G HN -0.009 nan 8.290 nan 0.000 0.563 91 T N 0.286 115.009 114.554 0.282 0.000 2.847 91 T HA 0.511 4.859 4.350 -0.002 0.000 0.279 91 T C 2.029 177.018 174.700 0.482 0.000 0.984 91 T CA 0.690 62.996 62.100 0.344 0.000 0.988 91 T CB 0.951 69.937 68.868 0.197 0.000 1.040 91 T HN 0.723 nan 8.240 nan 0.000 0.528 92 T N 2.339 117.147 114.554 0.423 0.000 2.759 92 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 92 T C 1.933 176.723 174.700 0.150 0.000 1.042 92 T CA 0.671 62.922 62.100 0.251 0.000 1.140 92 T CB -0.165 68.735 68.868 0.055 0.000 0.864 92 T HN 0.312 nan 8.240 nan 0.000 0.455 93 L N 1.245 122.524 121.223 0.094 0.000 2.027 93 L HA -0.115 4.223 4.340 -0.002 0.000 0.206 93 L C 1.923 178.858 176.870 0.108 0.000 1.074 93 L CA 1.987 56.851 54.840 0.040 0.000 0.745 93 L CB -0.709 41.359 42.059 0.014 0.000 0.898 93 L HN 0.209 nan 8.230 nan 0.000 0.433 94 D N 0.377 120.870 120.400 0.156 0.000 2.097 94 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 94 D C 2.155 178.591 176.300 0.227 0.000 0.989 94 D CA 1.555 55.655 54.000 0.168 0.000 0.827 94 D CB 0.003 40.901 40.800 0.162 0.000 0.966 94 D HN 0.432 nan 8.370 nan 0.000 0.456 95 A N 0.697 123.714 122.820 0.328 0.000 1.933 95 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 95 A C 2.154 179.917 177.584 0.299 0.000 1.175 95 A CA 1.520 53.748 52.037 0.319 0.000 0.628 95 A CB -0.456 18.864 19.000 0.534 0.000 0.814 95 A HN 0.122 nan 8.150 nan 0.000 0.444 96 M N -0.252 119.534 119.600 0.309 0.000 2.229 96 M HA -0.037 4.442 4.480 -0.002 0.000 0.264 96 M C 1.801 178.226 176.300 0.207 0.000 1.063 96 M CA 1.623 57.097 55.300 0.291 0.000 1.114 96 M CB -0.322 32.356 32.600 0.129 0.000 1.387 96 M HN 0.370 nan 8.290 nan 0.000 0.420 97 K N -0.722 119.768 120.400 0.150 0.000 2.025 97 K HA -0.028 4.291 4.320 -0.002 0.000 0.207 97 K C 2.003 178.676 176.600 0.122 0.000 1.049 97 K CA 1.357 57.712 56.287 0.114 0.000 0.933 97 K CB -0.419 32.135 32.500 0.089 0.000 0.714 97 K HN 0.388 nan 8.250 nan 0.000 0.438 98 A N 1.587 124.490 122.820 0.137 0.000 1.908 98 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 98 A C 2.369 180.003 177.584 0.083 0.000 1.181 98 A CA 1.998 54.106 52.037 0.118 0.000 0.627 98 A CB -0.758 18.349 19.000 0.178 0.000 0.818 98 A HN 0.353 nan 8.150 nan 0.000 0.445 99 A N -0.527 122.379 122.820 0.142 0.000 1.933 99 A HA -0.074 4.244 4.320 -0.002 0.000 0.218 99 A C 2.170 179.886 177.584 0.221 0.000 1.175 99 A CA 1.503 53.690 52.037 0.249 0.000 0.628 99 A CB -0.509 18.839 19.000 0.581 0.000 0.814 99 A HN 0.602 nan 8.150 nan 0.000 0.444 100 I N 0.193 120.873 120.570 0.183 0.000 2.439 100 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 100 I C 2.334 178.507 176.117 0.094 0.000 1.139 100 I CA 1.358 62.741 61.300 0.139 0.000 1.438 100 I CB 0.138 38.206 38.000 0.115 0.000 1.085 100 I HN 0.285 nan 8.210 nan 0.000 0.427 101 V N -0.652 119.309 119.914 0.077 0.000 2.453 101 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 101 V C 2.311 178.427 176.094 0.037 0.000 1.048 101 V CA 1.541 63.873 62.300 0.052 0.000 1.049 101 V CB -0.798 31.052 31.823 0.045 0.000 0.672 101 V HN 0.454 nan 8.190 nan 0.000 0.457 102 L N 0.888 122.128 121.223 0.027 0.000 2.012 102 L HA -0.107 4.231 4.340 -0.002 0.000 0.210 102 L C 2.627 179.501 176.870 0.008 0.000 1.073 102 L CA 2.310 57.139 54.840 -0.018 0.000 0.748 102 L CB -0.993 41.003 42.059 -0.105 0.000 0.891 102 L HN 0.332 nan 8.230 nan 0.000 0.431 103 E N -0.021 120.219 120.200 0.067 0.000 2.150 103 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 103 E C 2.210 178.839 176.600 0.050 0.000 0.985 103 E CA 1.029 57.472 56.400 0.073 0.000 0.814 103 E CB -0.160 29.612 29.700 0.121 0.000 0.752 103 E HN 0.576 nan 8.360 nan 0.000 0.466 104 K N 0.439 120.868 120.400 0.048 0.000 2.097 104 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 104 K C 2.344 178.963 176.600 0.031 0.000 1.050 104 K CA 0.981 57.292 56.287 0.040 0.000 0.938 104 K CB -0.011 32.512 32.500 0.038 0.000 0.718 104 K HN -0.067 nan 8.250 nan 0.000 0.442 105 S N 1.671 117.383 115.700 0.021 0.000 2.353 105 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 105 S C 1.927 176.535 174.600 0.013 0.000 1.035 105 S CA 1.208 59.416 58.200 0.014 0.000 1.025 105 S CB -0.296 62.905 63.200 0.003 0.000 0.902 105 S HN 0.206 nan 8.310 nan 0.000 0.440 106 L N 1.706 122.924 121.223 -0.009 0.000 2.083 106 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 106 L C 2.458 179.360 176.870 0.055 0.000 1.083 106 L CA 1.190 56.018 54.840 -0.019 0.000 0.752 106 L CB -0.625 41.346 42.059 -0.146 0.000 0.899 106 L HN 0.456 nan 8.230 nan 0.000 0.433 107 N N -0.346 118.389 118.700 0.059 0.000 2.270 107 N HA -0.231 4.508 4.740 -0.002 0.000 0.181 107 N C 1.978 177.527 175.510 0.065 0.000 1.016 107 N CA 0.677 53.774 53.050 0.079 0.000 0.870 107 N CB 0.213 38.739 38.487 0.065 0.000 0.979 107 N HN 0.222 nan 8.380 nan 0.000 0.431 108 Q N 1.120 120.950 119.800 0.049 0.000 2.119 108 Q HA 0.021 4.360 4.340 -0.002 0.000 0.201 108 Q C 1.794 177.825 176.000 0.052 0.000 0.972 108 Q CA 1.750 57.580 55.803 0.044 0.000 0.847 108 Q CB -0.480 28.278 28.738 0.034 0.000 0.903 108 Q HN 0.413 nan 8.270 nan 0.000 0.433 109 A N -0.040 122.814 122.820 0.058 0.000 1.972 109 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 109 A C 2.086 179.716 177.584 0.078 0.000 1.169 109 A CA 1.292 53.368 52.037 0.065 0.000 0.635 109 A CB -0.669 18.375 19.000 0.074 0.000 0.810 109 A HN 0.445 nan 8.150 nan 0.000 0.446 110 L N -0.711 120.570 121.223 0.098 0.000 2.056 110 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 110 L C 2.550 179.483 176.870 0.106 0.000 1.078 110 L CA 0.977 55.879 54.840 0.103 0.000 0.749 110 L CB -0.551 41.591 42.059 0.138 0.000 0.901 110 L HN 0.374 nan 8.230 nan 0.000 0.433 111 L N -0.500 120.773 121.223 0.083 0.000 2.017 111 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 111 L C 2.292 179.219 176.870 0.096 0.000 1.073 111 L CA 1.174 56.058 54.840 0.072 0.000 0.745 111 L CB -0.700 41.382 42.059 0.039 0.000 0.894 111 L HN 0.277 nan 8.230 nan 0.000 0.432 112 D N 0.120 120.564 120.400 0.072 0.000 2.097 112 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 112 D C 2.059 178.397 176.300 0.064 0.000 0.989 112 D CA 1.055 55.091 54.000 0.060 0.000 0.827 112 D CB -0.294 40.531 40.800 0.042 0.000 0.966 112 D HN 0.092 nan 8.370 nan 0.000 0.456 113 L N 0.642 121.903 121.223 0.064 0.000 2.079 113 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 113 L C 2.190 179.095 176.870 0.059 0.000 1.081 113 L CA 1.800 56.668 54.840 0.046 0.000 0.752 113 L CB -0.662 41.419 42.059 0.036 0.000 0.896 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 H N -0.447 118.638 119.070 0.024 0.000 2.321 114 H HA -0.108 4.447 4.556 -0.002 0.000 0.300 114 H C 2.001 177.342 175.328 0.022 0.000 1.087 114 H CA 1.552 57.618 56.048 0.030 0.000 1.319 114 H CB 0.109 29.892 29.762 0.034 0.000 1.379 114 H HN 0.444 nan 8.280 nan 0.000 0.501 115 A N 1.370 124.298 122.820 0.180 0.000 1.892 115 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 115 A C 2.598 180.194 177.584 0.020 0.000 1.188 115 A CA 1.762 53.862 52.037 0.104 0.000 0.631 115 A CB -1.015 18.034 19.000 0.081 0.000 0.822 115 A HN 0.436 nan 8.150 nan 0.000 0.447 116 L N 0.007 121.232 121.223 0.003 0.000 2.017 116 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 116 L C 2.454 179.292 176.870 -0.054 0.000 1.073 116 L CA 2.460 57.285 54.840 -0.025 0.000 0.745 116 L CB -1.124 40.919 42.059 -0.027 0.000 0.894 116 L HN 0.310 nan 8.230 nan 0.000 0.432 117 G N -1.720 107.028 108.800 -0.086 0.000 2.442 117 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 117 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 117 G C 1.553 176.386 174.900 -0.112 0.000 1.141 117 G CA 0.950 45.984 45.100 -0.109 0.000 0.763 117 G HN 0.500 nan 8.290 nan 0.000 0.554 118 S N 1.104 116.723 115.700 -0.135 0.000 2.355 118 S HA 0.035 4.504 4.470 -0.002 0.000 0.222 118 S C 2.808 177.391 174.600 -0.029 0.000 1.031 118 S CA 1.100 59.258 58.200 -0.071 0.000 0.993 118 S CB -0.431 62.758 63.200 -0.019 0.000 0.859 118 S HN 0.571 nan 8.310 nan 0.000 0.453 119 A N 1.253 124.061 122.820 -0.021 0.000 1.972 119 A HA -0.111 4.207 4.320 -0.002 0.000 0.219 119 A C 2.006 179.578 177.584 -0.020 0.000 1.169 119 A CA 1.166 53.194 52.037 -0.014 0.000 0.635 119 A CB -0.383 18.610 19.000 -0.011 0.000 0.810 119 A HN 0.345 nan 8.150 nan 0.000 0.446 120 Q N -1.496 118.286 119.800 -0.031 0.000 2.403 120 Q HA 0.316 4.654 4.340 -0.002 0.000 0.203 120 Q C 0.688 176.677 176.000 -0.019 0.000 0.932 120 Q CA 0.698 56.482 55.803 -0.032 0.000 0.945 120 Q CB -0.308 28.400 28.738 -0.050 0.000 1.045 120 Q HN 0.991 nan 8.270 nan 0.000 0.511 121 A N 2.380 125.191 122.820 -0.016 0.000 2.475 121 A HA -0.171 4.148 4.320 -0.002 0.000 0.295 121 A C -0.328 177.261 177.584 0.008 0.000 1.457 121 A CA 0.873 52.907 52.037 -0.004 0.000 0.734 121 A CB -1.695 17.306 19.000 0.003 0.000 1.118 121 A HN 0.225 nan 8.150 nan 0.000 0.400 122 D N 0.983 121.385 120.400 0.003 0.000 2.434 122 D HA 0.377 5.016 4.640 -0.002 0.000 0.275 122 D C -0.622 175.703 176.300 0.042 0.000 1.172 122 D CA -1.340 52.685 54.000 0.040 0.000 0.916 122 D CB 0.911 41.742 40.800 0.052 0.000 1.041 122 D HN 0.272 nan 8.370 nan 0.000 0.501 123 P HA -0.202 nan 4.420 nan 0.000 0.216 123 P C 1.428 178.785 177.300 0.095 0.000 1.150 123 P CA 1.010 64.145 63.100 0.059 0.000 0.837 123 P CB 0.187 31.925 31.700 0.064 0.000 0.786 124 H N 0.383 119.486 119.070 0.057 0.000 2.321 124 H HA -0.097 4.458 4.556 -0.002 0.000 0.300 124 H C 2.053 177.459 175.328 0.130 0.000 1.087 124 H CA 1.243 57.340 56.048 0.082 0.000 1.319 124 H CB -0.422 29.372 29.762 0.052 0.000 1.379 124 H HN -0.030 nan 8.280 nan 0.000 0.501 125 L N 0.875 122.110 121.223 0.021 0.000 2.042 125 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 125 L C 2.720 179.616 176.870 0.044 0.000 1.076 125 L CA 1.683 56.533 54.840 0.017 0.000 0.749 125 L CB -0.985 41.123 42.059 0.081 0.000 0.893 125 L HN 0.339 nan 8.230 nan 0.000 0.432 126 C N -0.223 119.060 119.300 -0.029 0.000 2.432 126 C HA -0.172 4.287 4.460 -0.002 0.000 0.277 126 C C 2.479 177.517 174.990 0.080 0.000 1.249 126 C CA 1.044 60.030 59.018 -0.054 0.000 1.725 126 C CB -1.097 26.549 27.740 -0.157 0.000 2.028 126 C HN 0.706 nan 8.230 nan 0.000 0.477 127 D N -0.202 120.221 120.400 0.038 0.000 2.116 127 D HA -0.201 4.438 4.640 -0.002 0.000 0.193 127 D C 1.839 178.149 176.300 0.018 0.000 0.998 127 D CA 1.351 55.366 54.000 0.025 0.000 0.836 127 D CB -0.369 40.446 40.800 0.026 0.000 0.951 127 D HN 0.472 nan 8.370 nan 0.000 0.449 128 F N 0.581 120.448 119.950 -0.138 0.000 2.095 128 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 128 F C 2.023 177.936 175.800 0.189 0.000 1.104 128 F CA 1.315 59.322 58.000 0.011 0.000 1.232 128 F CB -0.234 38.696 39.000 -0.116 0.000 0.987 128 F HN 0.010 nan 8.300 nan 0.000 0.475 129 L N -0.261 121.068 121.223 0.177 0.000 2.093 129 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 129 L C 2.366 179.302 176.870 0.110 0.000 1.085 129 L CA 1.519 56.469 54.840 0.185 0.000 0.755 129 L CB -0.782 41.425 42.059 0.246 0.000 0.904 129 L HN 0.167 nan 8.230 nan 0.000 0.435 130 E N -0.091 120.143 120.200 0.057 0.000 2.031 130 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 130 E C 2.311 178.834 176.600 -0.129 0.000 0.994 130 E CA 1.600 57.994 56.400 -0.010 0.000 0.800 130 E CB -0.021 29.686 29.700 0.012 0.000 0.752 130 E HN 0.312 nan 8.360 nan 0.000 0.447 131 S N -0.142 115.390 115.700 -0.280 0.000 2.399 131 S HA -0.118 4.351 4.470 -0.002 0.000 0.231 131 S C 1.415 175.592 174.600 -0.706 0.000 1.022 131 S CA 0.985 58.865 58.200 -0.533 0.000 0.983 131 S CB -0.134 62.599 63.200 -0.779 0.000 0.803 131 S HN 0.350 nan 8.310 nan 0.000 0.480 132 H N -2.110 116.780 119.070 -0.301 0.000 3.046 132 H HA 0.346 4.900 4.556 -0.002 0.000 0.262 132 H C 0.604 175.495 175.328 -0.729 0.000 1.044 132 H CA 0.150 55.865 56.048 -0.554 0.000 1.209 132 H CB 0.326 29.567 29.762 -0.869 0.000 1.507 132 H HN 0.414 nan 8.280 nan 0.000 0.507 133 F N -0.387 119.513 119.950 -0.083 0.000 2.577 133 F HA 0.165 4.691 4.527 -0.001 0.000 0.282 133 F C 2.165 177.977 175.800 0.020 0.000 0.957 133 F CA -0.028 57.975 58.000 0.005 0.000 1.168 133 F CB 0.096 39.112 39.000 0.025 0.000 0.958 133 F HN -0.128 nan 8.300 nan 0.000 0.702 134 L N 0.162 121.482 121.223 0.162 0.000 1.994 134 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 134 L C 2.068 178.959 176.870 0.034 0.000 1.071 134 L CA 1.706 56.596 54.840 0.084 0.000 0.745 134 L CB -0.523 41.553 42.059 0.028 0.000 0.892 134 L HN 0.152 nan 8.230 nan 0.000 0.431 135 D N -0.171 120.224 120.400 -0.008 0.000 2.149 135 D HA -0.196 4.442 4.640 -0.002 0.000 0.201 135 D C 2.069 178.361 176.300 -0.013 0.000 0.972 135 D CA 0.929 54.917 54.000 -0.020 0.000 0.835 135 D CB 0.237 41.011 40.800 -0.043 0.000 0.966 135 D HN 0.321 nan 8.370 nan 0.000 0.476 136 E N 0.294 120.483 120.200 -0.019 0.000 2.077 136 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 136 E C 1.748 178.363 176.600 0.025 0.000 0.989 136 E CA 0.868 57.260 56.400 -0.014 0.000 0.800 136 E CB 0.223 29.898 29.700 -0.041 0.000 0.746 136 E HN 0.078 nan 8.360 nan 0.000 0.452 137 E N 0.252 120.492 120.200 0.066 0.000 2.051 137 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 137 E C 2.232 178.861 176.600 0.048 0.000 0.991 137 E CA 0.819 57.267 56.400 0.081 0.000 0.799 137 E CB -0.364 29.403 29.700 0.111 0.000 0.748 137 E HN 0.174 nan 8.360 nan 0.000 0.449 138 V N 1.413 121.345 119.914 0.031 0.000 2.295 138 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 138 V C 2.278 178.376 176.094 0.006 0.000 1.049 138 V CA 1.980 64.290 62.300 0.016 0.000 1.024 138 V CB -0.327 31.498 31.823 0.005 0.000 0.648 138 V HN 0.244 nan 8.190 nan 0.000 0.447 139 K N -0.561 119.838 120.400 -0.002 0.000 2.103 139 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 139 K C 2.037 178.632 176.600 -0.008 0.000 1.048 139 K CA 1.453 57.734 56.287 -0.011 0.000 0.930 139 K CB -0.362 32.126 32.500 -0.019 0.000 0.716 139 K HN 0.261 nan 8.250 nan 0.000 0.444 140 L N 1.256 122.482 121.223 0.006 0.000 2.056 140 L HA -0.081 4.257 4.340 -0.002 0.000 0.207 140 L C 1.850 178.741 176.870 0.035 0.000 1.078 140 L CA 1.473 56.324 54.840 0.018 0.000 0.749 140 L CB -0.146 41.928 42.059 0.024 0.000 0.901 140 L HN 0.129 nan 8.230 nan 0.000 0.433 141 I N -0.635 119.958 120.570 0.038 0.000 2.315 141 I HA -0.251 3.917 4.170 -0.002 0.000 0.248 141 I C 2.406 178.532 176.117 0.015 0.000 1.117 141 I CA 1.055 62.380 61.300 0.042 0.000 1.404 141 I CB -0.322 37.703 38.000 0.042 0.000 1.071 141 I HN 0.217 nan 8.210 nan 0.000 0.419 142 K N 1.751 122.149 120.400 -0.004 0.000 2.057 142 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 142 K C 2.024 178.588 176.600 -0.060 0.000 1.050 142 K CA 1.610 57.883 56.287 -0.023 0.000 0.935 142 K CB -0.277 32.209 32.500 -0.023 0.000 0.715 142 K HN 0.069 nan 8.250 nan 0.000 0.439 143 K N -0.042 120.308 120.400 -0.084 0.000 2.044 143 K HA -0.154 4.164 4.320 -0.002 0.000 0.210 143 K C 2.096 178.511 176.600 -0.308 0.000 1.049 143 K CA 2.023 58.186 56.287 -0.207 0.000 0.927 143 K CB -0.152 32.258 32.500 -0.149 0.000 0.713 143 K HN 0.201 nan 8.250 nan 0.000 0.443 144 M N -0.373 119.176 119.600 -0.084 0.000 2.159 144 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 144 M C 2.252 178.555 176.300 0.004 0.000 1.063 144 M CA 1.670 56.980 55.300 0.017 0.000 1.110 144 M CB -0.423 32.255 32.600 0.131 0.000 1.374 144 M HN 0.370 nan 8.290 nan 0.000 0.411 145 G N 0.404 109.197 108.800 -0.011 0.000 2.421 145 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 145 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 145 G C 1.020 175.911 174.900 -0.015 0.000 1.171 145 G CA 1.139 46.237 45.100 -0.005 0.000 0.775 145 G HN 0.341 nan 8.290 nan 0.000 0.543 146 D N 0.246 120.614 120.400 -0.052 0.000 2.097 146 D HA -0.092 4.547 4.640 -0.002 0.000 0.195 146 D C 2.259 178.594 176.300 0.057 0.000 0.989 146 D CA 0.970 54.954 54.000 -0.026 0.000 0.827 146 D CB -0.479 40.278 40.800 -0.071 0.000 0.966 146 D HN 0.276 nan 8.370 nan 0.000 0.456 147 H N 0.444 119.516 119.070 0.003 0.000 2.352 147 H HA -0.046 4.508 4.556 -0.002 0.000 0.299 147 H C 2.455 177.666 175.328 -0.196 0.000 1.097 147 H CA 0.530 56.564 56.048 -0.024 0.000 1.311 147 H CB -0.724 29.011 29.762 -0.044 0.000 1.377 147 H HN 0.166 nan 8.280 nan 0.000 0.504 148 L N -0.071 121.148 121.223 -0.007 0.000 2.083 148 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 148 L C 2.451 179.276 176.870 -0.076 0.000 1.083 148 L CA 1.522 56.322 54.840 -0.067 0.000 0.752 148 L CB -0.484 41.566 42.059 -0.015 0.000 0.899 148 L HN 0.273 nan 8.230 nan 0.000 0.433 149 T N -0.622 113.912 114.554 -0.033 0.000 2.708 149 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 149 T C 1.579 176.255 174.700 -0.040 0.000 1.037 149 T CA 1.866 63.951 62.100 -0.025 0.000 1.146 149 T CB -0.322 68.546 68.868 -0.001 0.000 0.865 149 T HN 0.392 nan 8.240 nan 0.000 0.435 150 N N 0.568 119.249 118.700 -0.032 0.000 2.142 150 N HA 0.054 4.793 4.740 -0.002 0.000 0.186 150 N C 1.785 177.189 175.510 -0.176 0.000 1.023 150 N CA 0.863 53.901 53.050 -0.021 0.000 0.852 150 N CB -0.265 38.325 38.487 0.171 0.000 0.998 150 N HN 0.325 nan 8.380 nan 0.000 0.424 151 I N 0.961 121.258 120.570 -0.454 0.000 2.179 151 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 151 I C 2.192 178.189 176.117 -0.200 0.000 1.088 151 I CA 1.274 62.285 61.300 -0.483 0.000 1.357 151 I CB -0.303 37.344 38.000 -0.589 0.000 1.051 151 I HN 0.210 nan 8.210 nan 0.000 0.409 152 Q N 0.229 119.950 119.800 -0.133 0.000 2.084 152 Q HA -0.253 4.085 4.340 -0.002 0.000 0.202 152 Q C 2.336 178.312 176.000 -0.041 0.000 0.978 152 Q CA 1.538 57.301 55.803 -0.066 0.000 0.844 152 Q CB -0.276 28.436 28.738 -0.045 0.000 0.898 152 Q HN 0.401 nan 8.270 nan 0.000 0.426 153 R N 0.644 121.122 120.500 -0.036 0.000 2.091 153 R HA -0.176 4.162 4.340 -0.002 0.000 0.238 153 R C 1.949 178.248 176.300 -0.002 0.000 1.136 153 R CA 1.305 57.399 56.100 -0.011 0.000 0.959 153 R CB -0.146 30.154 30.300 0.000 0.000 0.856 153 R HN 0.254 nan 8.270 nan 0.000 0.437 154 L N -0.343 120.875 121.223 -0.009 0.000 2.127 154 L HA -0.044 4.295 4.340 -0.002 0.000 0.203 154 L C 2.320 179.196 176.870 0.010 0.000 1.080 154 L CA 0.452 55.300 54.840 0.013 0.000 0.768 154 L CB -0.098 41.978 42.059 0.029 0.000 0.924 154 L HN 0.049 nan 8.230 nan 0.000 0.444 155 V N 0.052 119.959 119.914 -0.011 0.000 3.041 155 V HA -0.066 4.052 4.120 -0.002 0.000 0.260 155 V C 2.387 178.483 176.094 0.003 0.000 1.105 155 V CA 1.481 63.781 62.300 -0.000 0.000 1.125 155 V CB -0.285 31.527 31.823 -0.018 0.000 0.730 155 V HN 0.532 nan 8.190 nan 0.000 0.479 156 G N -0.522 108.277 108.800 -0.001 0.000 2.408 156 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.217 156 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 156 G C 1.753 176.658 174.900 0.008 0.000 1.150 156 G CA 1.137 46.238 45.100 0.003 0.000 0.776 156 G HN 0.536 nan 8.290 nan 0.000 0.542 157 S N -0.533 115.174 115.700 0.012 0.000 2.311 157 S HA 0.113 4.582 4.470 -0.002 0.000 0.209 157 S C 0.842 175.453 174.600 0.017 0.000 1.029 157 S CA 0.649 58.858 58.200 0.015 0.000 0.968 157 S CB 0.040 63.252 63.200 0.018 0.000 0.946 157 S HN 0.229 nan 8.310 nan 0.000 0.450 158 Q N -0.505 119.309 119.800 0.023 0.000 2.444 158 Q HA 0.539 4.878 4.340 -0.002 0.000 0.251 158 Q C 0.263 176.282 176.000 0.033 0.000 0.939 158 Q CA -0.192 55.626 55.803 0.024 0.000 0.740 158 Q CB 1.710 30.462 28.738 0.024 0.000 1.308 158 Q HN 0.301 nan 8.270 nan 0.000 0.461 159 A N 2.618 125.456 122.820 0.030 0.000 1.849 159 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 159 A C 1.713 179.329 177.584 0.054 0.000 1.202 159 A CA 2.547 54.607 52.037 0.038 0.000 0.629 159 A CB -0.887 18.133 19.000 0.035 0.000 0.834 159 A HN 0.784 nan 8.150 nan 0.000 0.447 160 G N -0.734 108.096 108.800 0.049 0.000 2.421 160 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.216 160 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.216 160 G C 1.571 176.517 174.900 0.075 0.000 1.171 160 G CA 1.185 46.320 45.100 0.057 0.000 0.775 160 G HN 0.511 nan 8.290 nan 0.000 0.543 161 L N 1.241 122.498 121.223 0.057 0.000 2.046 161 L HA 0.126 4.465 4.340 -0.002 0.000 0.208 161 L C 2.865 179.819 176.870 0.139 0.000 1.077 161 L CA 2.199 57.086 54.840 0.079 0.000 0.747 161 L CB -0.693 41.395 42.059 0.049 0.000 0.896 161 L HN 0.192 nan 8.230 nan 0.000 0.432 162 G N -1.427 107.434 108.800 0.102 0.000 2.421 162 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.216 162 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.216 162 G C 1.499 176.477 174.900 0.129 0.000 1.171 162 G CA 0.774 45.933 45.100 0.098 0.000 0.775 162 G HN 0.482 nan 8.290 nan 0.000 0.543 163 E N -0.799 119.478 120.200 0.129 0.000 2.077 163 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 163 E C 2.049 178.761 176.600 0.186 0.000 0.989 163 E CA 0.889 57.378 56.400 0.149 0.000 0.800 163 E CB -0.221 29.565 29.700 0.143 0.000 0.746 163 E HN 0.567 nan 8.360 nan 0.000 0.452 164 Y N 0.685 121.020 120.300 0.058 0.000 2.114 164 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 164 Y C 1.976 177.879 175.900 0.005 0.000 1.143 164 Y CA 1.141 59.257 58.100 0.027 0.000 1.135 164 Y CB -0.225 38.246 38.460 0.019 0.000 0.980 164 Y HN 0.040 nan 8.280 nan 0.000 0.499 165 L N -0.450 120.849 121.223 0.127 0.000 2.083 165 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 165 L C 2.316 179.131 176.870 -0.092 0.000 1.083 165 L CA 1.613 56.449 54.840 -0.007 0.000 0.752 165 L CB -1.809 40.312 42.059 0.105 0.000 0.899 165 L HN 0.380 nan 8.230 nan 0.000 0.433 166 F N 0.749 120.620 119.950 -0.131 0.000 2.102 166 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 166 F C 2.633 178.278 175.800 -0.259 0.000 1.105 166 F CA 1.812 59.707 58.000 -0.176 0.000 1.239 166 F CB -0.202 38.704 39.000 -0.157 0.000 0.991 166 F HN 0.188 nan 8.300 nan 0.000 0.474 167 E N 0.314 120.371 120.200 -0.239 0.000 2.110 167 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 167 E C 2.324 178.627 176.600 -0.495 0.000 0.988 167 E CA 0.974 57.158 56.400 -0.361 0.000 0.804 167 E CB -0.136 29.444 29.700 -0.201 0.000 0.745 167 E HN 0.192 nan 8.360 nan 0.000 0.458 168 R N 0.082 120.245 120.500 -0.562 0.000 2.062 168 R HA 0.077 4.416 4.340 -0.002 0.000 0.231 168 R C 2.392 178.279 176.300 -0.687 0.000 1.136 168 R CA 1.137 56.828 56.100 -0.681 0.000 0.948 168 R CB -0.441 29.419 30.300 -0.733 0.000 0.845 168 R HN 0.238 nan 8.270 nan 0.000 0.430 169 L N -1.404 119.548 121.223 -0.452 0.000 2.515 169 L HA 0.151 4.490 4.340 -0.002 0.000 0.223 169 L C 1.346 178.033 176.870 -0.304 0.000 1.079 169 L CA 0.616 55.293 54.840 -0.271 0.000 0.857 169 L CB 0.203 42.185 42.059 -0.128 0.000 1.050 169 L HN 0.162 nan 8.230 nan 0.000 0.476 170 T N -0.498 113.723 114.554 -0.555 0.000 3.045 170 T HA 0.145 4.493 4.350 -0.002 0.000 0.239 170 T C 1.820 176.165 174.700 -0.591 0.000 1.008 170 T CA 0.498 62.228 62.100 -0.617 0.000 1.143 170 T CB 0.244 68.453 68.868 -1.099 0.000 0.894 170 T HN 0.052 nan 8.240 nan 0.000 0.451 171 L N 0.519 121.298 121.223 -0.740 0.000 2.202 171 L HA 0.265 4.604 4.340 -0.002 0.000 0.205 171 L C 2.408 179.081 176.870 -0.329 0.000 1.083 171 L CA 0.925 55.458 54.840 -0.511 0.000 0.790 171 L CB -0.189 41.537 42.059 -0.555 0.000 0.942 171 L HN 0.087 nan 8.230 nan 0.000 0.452 172 K N -0.985 119.188 120.400 -0.378 0.000 2.426 172 K HA -0.025 4.294 4.320 -0.002 0.000 0.193 172 K C 0.262 176.777 176.600 -0.143 0.000 1.028 172 K CA 0.481 56.592 56.287 -0.295 0.000 1.047 172 K CB 0.335 32.575 32.500 -0.433 0.000 0.821 172 K HN 0.292 nan 8.250 nan 0.000 0.513 173 H N -0.651 118.306 119.070 -0.188 0.000 2.750 173 H HA 0.262 4.817 4.556 -0.002 0.000 0.239 173 H C -1.343 173.904 175.328 -0.136 0.000 1.210 173 H CA -0.560 55.401 56.048 -0.145 0.000 0.936 173 H CB 0.319 30.000 29.762 -0.136 0.000 2.074 173 H HN 0.242 nan 8.280 nan 0.000 0.622 174 D N 0.000 120.373 120.400 -0.046 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 174 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 174 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683