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 2zg9_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTPDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLAALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKH 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 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 S N -0.365 115.330 115.700 -0.009 0.000 2.548 2 S HA 0.501 4.970 4.470 -0.002 0.000 0.276 2 S C -0.578 174.012 174.600 -0.017 0.000 1.129 2 S CA -0.527 57.663 58.200 -0.017 0.000 0.931 2 S CB 1.858 65.046 63.200 -0.020 0.000 1.068 2 S HN 0.725 nan 8.310 nan 0.000 0.480 3 Q N 2.905 122.692 119.800 -0.022 0.000 2.247 3 Q HA 0.314 4.653 4.340 -0.002 0.000 0.204 3 Q C 1.162 177.146 176.000 -0.028 0.000 0.872 3 Q CA 0.186 55.976 55.803 -0.021 0.000 0.951 3 Q CB 0.199 28.926 28.738 -0.019 0.000 1.099 3 Q HN 0.860 nan 8.270 nan 0.000 0.501 4 I N -4.094 116.454 120.570 -0.038 0.000 4.456 4 I HA 0.276 4.445 4.170 -0.002 0.000 0.329 4 I C 0.709 176.790 176.117 -0.060 0.000 1.313 4 I CA -0.540 60.728 61.300 -0.053 0.000 1.205 4 I CB 0.418 38.375 38.000 -0.071 0.000 1.179 4 I HN -0.152 nan 8.210 nan 0.000 0.419 5 R N 3.224 123.697 120.500 -0.045 0.000 2.484 5 R HA 0.130 4.469 4.340 -0.002 0.000 0.293 5 R C -0.464 175.831 176.300 -0.009 0.000 1.023 5 R CA 0.532 56.615 56.100 -0.030 0.000 1.037 5 R CB 0.352 30.661 30.300 0.015 0.000 0.951 5 R HN 0.529 nan 8.270 nan 0.000 0.418 6 Q N 3.944 123.742 119.800 -0.004 0.000 2.280 6 Q HA 0.054 4.393 4.340 -0.002 0.000 0.259 6 Q C -0.969 175.055 176.000 0.040 0.000 0.964 6 Q CA -0.388 55.419 55.803 0.008 0.000 0.844 6 Q CB 1.093 29.820 28.738 -0.018 0.000 1.334 6 Q HN 0.943 nan 8.270 nan 0.000 0.423 7 N N 3.060 121.792 118.700 0.052 0.000 2.747 7 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 7 N C -1.781 173.807 175.510 0.131 0.000 1.107 7 N CA 0.464 53.553 53.050 0.065 0.000 0.707 7 N CB -0.349 38.169 38.487 0.051 0.000 1.054 7 N HN 0.570 nan 8.380 nan 0.000 0.555 8 Y N 1.660 121.938 120.300 -0.037 0.000 2.447 8 Y HA 0.350 4.899 4.550 -0.001 0.000 0.325 8 Y C 0.170 176.045 175.900 -0.041 0.000 0.976 8 Y CA -0.541 57.532 58.100 -0.045 0.000 1.280 8 Y CB 0.497 38.918 38.460 -0.064 0.000 1.104 8 Y HN 0.192 nan 8.280 nan 0.000 0.486 9 S N 1.382 116.910 115.700 -0.286 0.000 2.593 9 S HA 0.064 4.533 4.470 -0.002 0.000 0.269 9 S C 1.347 175.748 174.600 -0.331 0.000 1.334 9 S CA 0.058 58.117 58.200 -0.235 0.000 1.015 9 S CB 1.152 64.250 63.200 -0.171 0.000 0.912 9 S HN 0.776 nan 8.310 nan 0.000 0.541 10 T N -0.502 113.938 114.554 -0.191 0.000 2.833 10 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 10 T C 1.226 175.817 174.700 -0.181 0.000 1.054 10 T CA 1.474 63.474 62.100 -0.167 0.000 1.135 10 T CB -0.681 68.131 68.868 -0.094 0.000 0.869 10 T HN 0.693 nan 8.240 nan 0.000 0.466 11 E N 0.963 121.064 120.200 -0.165 0.000 2.051 11 E HA -0.012 4.338 4.350 -0.002 0.000 0.192 11 E C 2.399 178.893 176.600 -0.177 0.000 0.991 11 E CA 0.924 57.242 56.400 -0.137 0.000 0.799 11 E CB -0.637 29.002 29.700 -0.103 0.000 0.748 11 E HN 0.351 nan 8.360 nan 0.000 0.449 12 V N 1.067 120.820 119.914 -0.267 0.000 2.307 12 V HA -0.268 3.852 4.120 -0.002 0.000 0.245 12 V C 2.381 178.263 176.094 -0.353 0.000 1.045 12 V CA 2.064 64.178 62.300 -0.309 0.000 1.024 12 V CB -0.462 31.125 31.823 -0.393 0.000 0.651 12 V HN 0.335 nan 8.190 nan 0.000 0.449 13 E N 0.477 120.358 120.200 -0.531 0.000 2.070 13 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 13 E C 2.185 178.701 176.600 -0.141 0.000 1.004 13 E CA 1.750 57.971 56.400 -0.300 0.000 0.805 13 E CB -0.260 29.300 29.700 -0.233 0.000 0.744 13 E HN 0.556 nan 8.360 nan 0.000 0.451 14 A N 1.097 123.835 122.820 -0.138 0.000 1.902 14 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 14 A C 2.414 179.953 177.584 -0.074 0.000 1.181 14 A CA 1.845 53.828 52.037 -0.091 0.000 0.623 14 A CB -0.783 18.171 19.000 -0.077 0.000 0.818 14 A HN 0.446 nan 8.150 nan 0.000 0.443 15 A N -0.615 122.157 122.820 -0.081 0.000 1.933 15 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 15 A C 2.226 179.784 177.584 -0.043 0.000 1.175 15 A CA 1.740 53.746 52.037 -0.052 0.000 0.628 15 A CB -0.865 18.102 19.000 -0.055 0.000 0.814 15 A HN 0.365 nan 8.150 nan 0.000 0.444 16 V N 0.657 120.532 119.914 -0.065 0.000 2.295 16 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 16 V C 2.190 178.249 176.094 -0.059 0.000 1.049 16 V CA 2.331 64.593 62.300 -0.063 0.000 1.024 16 V CB -1.146 30.642 31.823 -0.058 0.000 0.648 16 V HN 0.663 nan 8.190 nan 0.000 0.447 17 N N -0.366 118.289 118.700 -0.076 0.000 2.104 17 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 17 N C 2.049 177.532 175.510 -0.046 0.000 1.024 17 N CA 1.259 54.247 53.050 -0.104 0.000 0.853 17 N CB -0.180 38.230 38.487 -0.128 0.000 1.008 17 N HN 0.402 nan 8.380 nan 0.000 0.424 18 R N 0.649 121.138 120.500 -0.018 0.000 2.081 18 R HA -0.052 4.288 4.340 -0.002 0.000 0.235 18 R C 2.168 178.509 176.300 0.069 0.000 1.131 18 R CA 0.818 56.931 56.100 0.022 0.000 0.960 18 R CB -0.361 29.949 30.300 0.016 0.000 0.856 18 R HN 0.277 nan 8.270 nan 0.000 0.436 19 L N 0.231 121.498 121.223 0.074 0.000 2.083 19 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 19 L C 2.330 179.340 176.870 0.235 0.000 1.083 19 L CA 0.930 55.868 54.840 0.164 0.000 0.752 19 L CB -0.253 41.871 42.059 0.110 0.000 0.899 19 L HN 0.051 nan 8.230 nan 0.000 0.433 20 V N 0.089 120.077 119.914 0.122 0.000 2.287 20 V HA -0.356 3.763 4.120 -0.002 0.000 0.248 20 V C 2.173 178.396 176.094 0.215 0.000 1.053 20 V CA 2.354 64.745 62.300 0.151 0.000 1.027 20 V CB -0.733 31.120 31.823 0.050 0.000 0.646 20 V HN 0.546 nan 8.190 nan 0.000 0.447 21 N N -0.312 118.483 118.700 0.158 0.000 2.104 21 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 21 N C 1.622 177.235 175.510 0.171 0.000 1.024 21 N CA 1.310 54.457 53.050 0.162 0.000 0.853 21 N CB -0.216 38.339 38.487 0.113 0.000 1.008 21 N HN 0.324 nan 8.380 nan 0.000 0.424 22 L N -0.495 120.833 121.223 0.176 0.000 2.046 22 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 22 L C 1.503 178.453 176.870 0.132 0.000 1.077 22 L CA 1.538 56.461 54.840 0.138 0.000 0.747 22 L CB -0.741 41.391 42.059 0.122 0.000 0.896 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 Y N -0.937 119.443 120.300 0.133 0.000 2.200 23 Y HA -0.200 4.349 4.550 -0.002 0.000 0.290 23 Y C 2.344 178.335 175.900 0.151 0.000 1.137 23 Y CA 1.534 59.730 58.100 0.159 0.000 1.163 23 Y CB -0.319 38.260 38.460 0.198 0.000 0.988 23 Y HN 0.100 nan 8.280 nan 0.000 0.518 24 L N -0.844 120.553 121.223 0.290 0.000 2.093 24 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 24 L C 2.415 179.394 176.870 0.182 0.000 1.085 24 L CA 1.224 56.191 54.840 0.212 0.000 0.755 24 L CB -0.426 41.744 42.059 0.185 0.000 0.904 24 L HN 0.109 nan 8.230 nan 0.000 0.435 25 R N -0.101 120.498 120.500 0.165 0.000 2.081 25 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 25 R C 2.457 178.815 176.300 0.097 0.000 1.131 25 R CA 1.387 57.582 56.100 0.159 0.000 0.960 25 R CB -0.466 29.900 30.300 0.110 0.000 0.856 25 R HN 0.351 nan 8.270 nan 0.000 0.436 26 A N 0.110 122.944 122.820 0.023 0.000 1.902 26 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 26 A C 2.164 179.736 177.584 -0.020 0.000 1.181 26 A CA 1.818 53.789 52.037 -0.109 0.000 0.623 26 A CB -0.737 18.186 19.000 -0.128 0.000 0.818 26 A HN 0.318 nan 8.150 nan 0.000 0.443 27 S N -1.866 113.932 115.700 0.165 0.000 2.359 27 S HA -0.215 4.254 4.470 -0.002 0.000 0.224 27 S C 1.954 176.717 174.600 0.272 0.000 1.035 27 S CA 1.766 60.119 58.200 0.254 0.000 1.018 27 S CB -0.547 62.788 63.200 0.226 0.000 0.876 27 S HN 0.603 nan 8.310 nan 0.000 0.448 28 Y N 2.400 122.745 120.300 0.075 0.000 2.181 28 Y HA -0.074 4.475 4.550 -0.002 0.000 0.288 28 Y C 2.699 178.624 175.900 0.042 0.000 1.146 28 Y CA 1.837 59.980 58.100 0.072 0.000 1.164 28 Y CB -1.260 37.238 38.460 0.063 0.000 0.982 28 Y HN 0.284 nan 8.280 nan 0.000 0.515 29 T N -0.191 114.353 114.554 -0.018 0.000 2.720 29 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 29 T C 1.614 176.115 174.700 -0.332 0.000 1.037 29 T CA 1.883 63.842 62.100 -0.236 0.000 1.144 29 T CB -0.571 68.074 68.868 -0.370 0.000 0.864 29 T HN 0.305 nan 8.240 nan 0.000 0.444 30 Y N 0.674 120.909 120.300 -0.110 0.000 2.293 30 Y HA 0.088 4.637 4.550 -0.001 0.000 0.291 30 Y C 2.086 177.986 175.900 0.000 0.000 1.137 30 Y CA -0.273 57.753 58.100 -0.123 0.000 1.202 30 Y CB -0.823 37.630 38.460 -0.011 0.000 0.990 30 Y HN 0.106 nan 8.280 nan 0.000 0.537 31 L N -0.831 120.550 121.223 0.263 0.000 2.012 31 L HA -0.214 4.126 4.340 -0.002 0.000 0.210 31 L C 2.625 179.713 176.870 0.363 0.000 1.073 31 L CA 2.163 57.210 54.840 0.345 0.000 0.748 31 L CB -1.089 41.209 42.059 0.400 0.000 0.891 31 L HN 0.184 nan 8.230 nan 0.000 0.431 32 S N -1.123 114.704 115.700 0.212 0.000 2.355 32 S HA -0.155 4.314 4.470 -0.002 0.000 0.222 32 S C 2.086 176.829 174.600 0.238 0.000 1.031 32 S CA 1.456 59.817 58.200 0.268 0.000 0.993 32 S CB -0.417 62.942 63.200 0.265 0.000 0.859 32 S HN 0.454 nan 8.310 nan 0.000 0.453 33 L N 0.924 122.009 121.223 -0.229 0.000 2.012 33 L HA -0.071 4.268 4.340 -0.002 0.000 0.210 33 L C 2.813 179.816 176.870 0.220 0.000 1.073 33 L CA 1.479 56.022 54.840 -0.495 0.000 0.748 33 L CB -1.056 40.295 42.059 -1.181 0.000 0.891 33 L HN 0.511 nan 8.230 nan 0.000 0.431 34 G N -0.760 108.193 108.800 0.256 0.000 2.459 34 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 34 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 34 G C 1.348 176.350 174.900 0.170 0.000 1.183 34 G CA 0.653 45.916 45.100 0.271 0.000 0.776 34 G HN 0.223 nan 8.290 nan 0.000 0.552 35 F N -0.556 119.562 119.950 0.279 0.000 2.293 35 F HA 0.068 4.594 4.527 -0.001 0.000 0.300 35 F C 2.268 178.210 175.800 0.236 0.000 1.086 35 F CA 0.648 58.787 58.000 0.232 0.000 1.375 35 F CB -0.439 38.674 39.000 0.189 0.000 1.045 35 F HN 0.239 nan 8.300 nan 0.000 0.516 36 Y N -0.324 120.160 120.300 0.306 0.000 2.165 36 Y HA -0.282 4.267 4.550 -0.002 0.000 0.286 36 Y C 1.854 177.753 175.900 -0.001 0.000 1.155 36 Y CA 1.570 59.758 58.100 0.146 0.000 1.164 36 Y CB -0.891 37.681 38.460 0.188 0.000 0.978 36 Y HN 0.010 nan 8.280 nan 0.000 0.513 37 F N 0.094 120.113 119.950 0.116 0.000 2.604 37 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 37 F C 1.846 177.619 175.800 -0.045 0.000 1.131 37 F CA 1.454 59.448 58.000 -0.010 0.000 1.457 37 F CB -0.310 38.779 39.000 0.148 0.000 1.095 37 F HN 0.156 nan 8.300 nan 0.000 0.574 38 D N -0.220 120.248 120.400 0.115 0.000 2.339 38 D HA -0.000 4.639 4.640 -0.002 0.000 0.217 38 D C 0.703 177.046 176.300 0.072 0.000 1.050 38 D CA 0.047 54.099 54.000 0.086 0.000 0.856 38 D CB 0.135 40.986 40.800 0.084 0.000 0.922 38 D HN 0.004 nan 8.370 nan 0.000 0.518 39 R N 0.933 121.431 120.500 -0.003 0.000 2.640 39 R HA 0.006 4.345 4.340 -0.002 0.000 0.270 39 R C 1.421 177.704 176.300 -0.028 0.000 1.024 39 R CA 0.630 56.712 56.100 -0.030 0.000 1.085 39 R CB 0.503 30.714 30.300 -0.149 0.000 0.963 39 R HN 0.345 nan 8.270 nan 0.000 0.426 40 D N 2.123 122.524 120.400 0.001 0.000 2.263 40 D HA -0.183 4.457 4.640 -0.002 0.000 0.208 40 D C 0.360 176.653 176.300 -0.011 0.000 0.971 40 D CA 1.111 55.115 54.000 0.007 0.000 0.867 40 D CB 0.046 40.857 40.800 0.019 0.000 0.929 40 D HN 0.608 nan 8.370 nan 0.000 0.492 41 D N 0.408 120.787 120.400 -0.036 0.000 2.328 41 D HA -0.002 4.637 4.640 -0.002 0.000 0.221 41 D C 1.576 177.830 176.300 -0.077 0.000 1.072 41 D CA -0.156 53.819 54.000 -0.042 0.000 0.850 41 D CB 0.594 41.373 40.800 -0.034 0.000 0.922 41 D HN 0.261 nan 8.370 nan 0.000 0.516 42 V N 0.113 119.958 119.914 -0.115 0.000 3.134 42 V HA 0.393 4.512 4.120 -0.002 0.000 0.222 42 V C 1.061 177.151 176.094 -0.007 0.000 1.247 42 V CA 0.325 62.537 62.300 -0.147 0.000 1.281 42 V CB -0.608 30.936 31.823 -0.464 0.000 1.169 42 V HN 0.311 nan 8.190 nan 0.000 0.512 43 A N 0.923 123.747 122.820 0.006 0.000 2.667 43 A HA -0.197 4.122 4.320 -0.002 0.000 0.298 43 A C -0.087 177.560 177.584 0.106 0.000 1.483 43 A CA 0.843 52.915 52.037 0.059 0.000 0.738 43 A CB -2.056 16.976 19.000 0.052 0.000 1.067 43 A HN 0.483 nan 8.150 nan 0.000 0.451 44 L N 0.261 121.572 121.223 0.147 0.000 2.445 44 L HA 0.293 4.632 4.340 -0.002 0.000 0.252 44 L C 1.227 178.108 176.870 0.019 0.000 1.105 44 L CA -0.678 54.241 54.840 0.133 0.000 0.943 44 L CB 0.946 43.150 42.059 0.243 0.000 1.277 44 L HN 0.412 nan 8.230 nan 0.000 0.465 45 E N 1.710 121.878 120.200 -0.052 0.000 2.150 45 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 45 E C 1.969 178.152 176.600 -0.694 0.000 0.985 45 E CA 1.166 57.399 56.400 -0.278 0.000 0.814 45 E CB 0.283 29.920 29.700 -0.106 0.000 0.752 45 E HN 0.808 nan 8.360 nan 0.000 0.466 46 G N 1.089 109.687 108.800 -0.336 0.000 2.450 46 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.220 46 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.220 46 G C 1.789 176.433 174.900 -0.426 0.000 1.130 46 G CA 1.053 45.880 45.100 -0.454 0.000 0.760 46 G HN 0.203 nan 8.290 nan 0.000 0.557 47 V N 0.327 120.021 119.914 -0.366 0.000 2.379 47 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 47 V C 2.945 178.914 176.094 -0.208 0.000 1.044 47 V CA 1.318 63.365 62.300 -0.422 0.000 1.036 47 V CB -0.797 30.589 31.823 -0.727 0.000 0.664 47 V HN 0.610 nan 8.190 nan 0.000 0.453 48 C N 1.067 120.291 119.300 -0.127 0.000 2.376 48 C HA -0.271 4.189 4.460 -0.002 0.000 0.275 48 C C 2.862 177.831 174.990 -0.036 0.000 1.200 48 C CA 1.992 60.988 59.018 -0.037 0.000 1.756 48 C CB -1.295 26.367 27.740 -0.130 0.000 2.050 48 C HN 0.707 nan 8.230 nan 0.000 0.460 49 H N -0.974 118.060 119.070 -0.061 0.000 2.395 49 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 49 H C 2.051 177.313 175.328 -0.109 0.000 1.070 49 H CA 1.735 57.728 56.048 -0.092 0.000 1.356 49 H CB -1.275 28.420 29.762 -0.112 0.000 1.401 49 H HN 0.662 nan 8.280 nan 0.000 0.524 50 F N 1.371 121.182 119.950 -0.232 0.000 2.069 50 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 50 F C 1.944 177.527 175.800 -0.361 0.000 1.113 50 F CA 1.236 59.011 58.000 -0.375 0.000 1.214 50 F CB -0.551 38.081 39.000 -0.613 0.000 0.978 50 F HN -0.088 nan 8.300 nan 0.000 0.474 51 F N 0.384 120.242 119.950 -0.154 0.000 2.259 51 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 51 F C 2.547 178.223 175.800 -0.207 0.000 1.088 51 F CA 1.351 59.198 58.000 -0.256 0.000 1.358 51 F CB -1.057 37.951 39.000 0.014 0.000 1.040 51 F HN -0.085 nan 8.300 nan 0.000 0.505 52 R N 1.332 121.864 120.500 0.054 0.000 2.096 52 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 52 R C 2.057 178.332 176.300 -0.043 0.000 1.127 52 R CA 1.906 58.025 56.100 0.031 0.000 0.968 52 R CB -0.529 29.778 30.300 0.012 0.000 0.861 52 R HN 0.348 nan 8.270 nan 0.000 0.440 53 E N 0.261 120.382 120.200 -0.132 0.000 2.106 53 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 53 E C 1.849 178.306 176.600 -0.239 0.000 0.984 53 E CA 1.506 57.806 56.400 -0.166 0.000 0.806 53 E CB -0.578 29.016 29.700 -0.176 0.000 0.750 53 E HN 0.476 nan 8.360 nan 0.000 0.458 54 L N 0.424 121.390 121.223 -0.428 0.000 2.046 54 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 54 L C 2.688 179.419 176.870 -0.231 0.000 1.077 54 L CA 1.168 55.679 54.840 -0.548 0.000 0.747 54 L CB -0.742 40.579 42.059 -1.230 0.000 0.896 54 L HN 0.343 nan 8.230 nan 0.000 0.432 55 A N -0.072 122.724 122.820 -0.041 0.000 1.908 55 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 55 A C 2.189 179.842 177.584 0.114 0.000 1.181 55 A CA 1.668 53.809 52.037 0.172 0.000 0.627 55 A CB -0.341 18.787 19.000 0.214 0.000 0.818 55 A HN 0.391 nan 8.150 nan 0.000 0.445 56 E N 0.282 120.509 120.200 0.044 0.000 2.051 56 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 56 E C 1.868 178.489 176.600 0.035 0.000 0.991 56 E CA 1.418 57.841 56.400 0.037 0.000 0.799 56 E CB -0.612 29.091 29.700 0.004 0.000 0.748 56 E HN 0.794 nan 8.360 nan 0.000 0.449 57 E N 0.763 120.960 120.200 -0.004 0.000 2.085 57 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 57 E C 2.004 178.662 176.600 0.097 0.000 0.994 57 E CA 0.884 57.285 56.400 0.002 0.000 0.801 57 E CB 0.043 29.706 29.700 -0.062 0.000 0.743 57 E HN 0.041 nan 8.360 nan 0.000 0.453 58 K N 0.696 121.192 120.400 0.160 0.000 2.097 58 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 58 K C 2.062 178.858 176.600 0.326 0.000 1.050 58 K CA 0.753 57.232 56.287 0.319 0.000 0.938 58 K CB -0.362 32.309 32.500 0.285 0.000 0.718 58 K HN 0.087 nan 8.250 nan 0.000 0.442 59 R N 1.714 122.340 120.500 0.210 0.000 2.091 59 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 59 R C 1.804 178.187 176.300 0.139 0.000 1.136 59 R CA 1.670 57.872 56.100 0.171 0.000 0.959 59 R CB -0.010 30.363 30.300 0.122 0.000 0.856 59 R HN 0.265 nan 8.270 nan 0.000 0.437 60 E N -0.802 119.457 120.200 0.099 0.000 2.077 60 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 60 E C 1.923 178.544 176.600 0.036 0.000 0.989 60 E CA 1.113 57.542 56.400 0.049 0.000 0.800 60 E CB -0.247 29.457 29.700 0.007 0.000 0.746 60 E HN 0.599 nan 8.360 nan 0.000 0.452 61 G N 1.354 110.184 108.800 0.049 0.000 2.446 61 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 61 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 61 G C 1.716 176.638 174.900 0.037 0.000 1.168 61 G CA 1.006 46.077 45.100 -0.048 0.000 0.771 61 G HN 0.363 nan 8.290 nan 0.000 0.551 62 A N 0.836 123.724 122.820 0.113 0.000 1.908 62 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 62 A C 2.182 179.852 177.584 0.143 0.000 1.181 62 A CA 2.054 54.179 52.037 0.146 0.000 0.627 62 A CB -0.435 18.707 19.000 0.236 0.000 0.818 62 A HN 0.475 nan 8.150 nan 0.000 0.445 63 E N -0.637 119.643 120.200 0.133 0.000 2.106 63 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 63 E C 2.335 179.009 176.600 0.123 0.000 0.984 63 E CA 0.962 57.432 56.400 0.117 0.000 0.806 63 E CB -0.148 29.603 29.700 0.085 0.000 0.750 63 E HN 0.526 nan 8.360 nan 0.000 0.458 64 R N 0.406 120.997 120.500 0.152 0.000 2.081 64 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 64 R C 2.449 178.967 176.300 0.362 0.000 1.131 64 R CA 1.001 57.247 56.100 0.242 0.000 0.960 64 R CB -0.375 30.072 30.300 0.245 0.000 0.856 64 R HN 0.182 nan 8.270 nan 0.000 0.436 65 L N 0.583 121.997 121.223 0.319 0.000 2.046 65 L HA -0.203 4.137 4.340 -0.002 0.000 0.208 65 L C 2.384 179.250 176.870 -0.006 0.000 1.077 65 L CA 1.236 56.150 54.840 0.122 0.000 0.747 65 L CB -0.365 41.696 42.059 0.003 0.000 0.896 65 L HN 0.189 nan 8.230 nan 0.000 0.432 66 L N -0.420 120.829 121.223 0.044 0.000 2.056 66 L HA -0.218 4.121 4.340 -0.002 0.000 0.207 66 L C 2.680 179.551 176.870 0.002 0.000 1.078 66 L CA 1.212 56.063 54.840 0.020 0.000 0.749 66 L CB -0.448 41.672 42.059 0.101 0.000 0.901 66 L HN 0.234 nan 8.230 nan 0.000 0.433 67 K N 0.051 120.471 120.400 0.034 0.000 2.032 67 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 67 K C 2.290 178.866 176.600 -0.041 0.000 1.048 67 K CA 1.500 57.797 56.287 0.018 0.000 0.927 67 K CB -0.101 32.433 32.500 0.056 0.000 0.712 67 K HN 0.128 nan 8.250 nan 0.000 0.441 68 M N 1.169 120.723 119.600 -0.076 0.000 2.117 68 M HA -0.207 4.272 4.480 -0.002 0.000 0.262 68 M C 2.125 178.239 176.300 -0.310 0.000 1.065 68 M CA 1.825 56.974 55.300 -0.252 0.000 1.114 68 M CB -0.468 31.707 32.600 -0.708 0.000 1.361 68 M HN 0.231 nan 8.290 nan 0.000 0.408 69 Q N 1.068 120.723 119.800 -0.242 0.000 2.045 69 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 69 Q C 1.617 177.493 176.000 -0.207 0.000 0.991 69 Q CA 2.581 58.269 55.803 -0.192 0.000 0.851 69 Q CB -0.349 28.327 28.738 -0.102 0.000 0.911 69 Q HN 0.530 nan 8.270 nan 0.000 0.418 70 N N -0.201 118.416 118.700 -0.139 0.000 2.166 70 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 70 N C 1.654 177.069 175.510 -0.159 0.000 1.019 70 N CA 1.382 54.361 53.050 -0.117 0.000 0.856 70 N CB -0.189 38.261 38.487 -0.061 0.000 0.993 70 N HN 0.439 nan 8.380 nan 0.000 0.426 71 Q N -0.041 119.652 119.800 -0.179 0.000 2.181 71 Q HA -0.009 4.330 4.340 -0.002 0.000 0.205 71 Q C 1.388 177.212 176.000 -0.293 0.000 0.980 71 Q CA 0.954 56.639 55.803 -0.196 0.000 0.862 71 Q CB 0.111 28.745 28.738 -0.172 0.000 0.905 71 Q HN 0.187 nan 8.270 nan 0.000 0.429 72 R N -1.046 119.189 120.500 -0.443 0.000 2.297 72 R HA 0.070 4.409 4.340 -0.002 0.000 0.197 72 R C 1.148 177.168 176.300 -0.467 0.000 0.943 72 R CA 0.849 56.566 56.100 -0.639 0.000 1.038 72 R CB 0.408 29.899 30.300 -1.349 0.000 0.957 72 R HN 0.440 nan 8.270 nan 0.000 0.484 73 G N 0.030 108.653 108.800 -0.295 0.000 2.141 73 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.242 73 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.242 73 G C 0.515 175.379 174.900 -0.060 0.000 0.982 73 G CA 0.073 45.088 45.100 -0.143 0.000 0.662 73 G HN 0.598 nan 8.290 nan 0.000 0.527 74 G N -0.844 107.914 108.800 -0.070 0.000 2.616 74 G HA2 0.580 4.539 3.960 -0.002 0.000 0.268 74 G HA3 0.580 4.539 3.960 -0.002 0.000 0.268 74 G C -0.138 174.772 174.900 0.017 0.000 1.213 74 G CA -0.605 44.562 45.100 0.112 0.000 0.926 74 G HN 0.322 nan 8.290 nan 0.000 0.523 75 R N -0.188 120.321 120.500 0.016 0.000 2.476 75 R HA 0.495 4.834 4.340 -0.002 0.000 0.305 75 R C -0.026 176.231 176.300 -0.070 0.000 0.965 75 R CA -0.739 55.347 56.100 -0.023 0.000 0.867 75 R CB 1.376 31.669 30.300 -0.013 0.000 1.176 75 R HN 0.657 nan 8.270 nan 0.000 0.447 76 A N 4.619 127.374 122.820 -0.109 0.000 2.520 76 A HA 0.347 4.667 4.320 -0.002 0.000 0.245 76 A C -0.126 177.280 177.584 -0.297 0.000 1.072 76 A CA 0.196 52.071 52.037 -0.270 0.000 0.761 76 A CB 0.185 19.010 19.000 -0.293 0.000 1.004 76 A HN 0.627 nan 8.150 nan 0.000 0.499 77 L N 2.564 123.543 121.223 -0.406 0.000 2.406 77 L HA 0.493 4.832 4.340 -0.002 0.000 0.272 77 L C -1.224 175.418 176.870 -0.381 0.000 0.980 77 L CA -0.324 54.359 54.840 -0.262 0.000 0.831 77 L CB 1.712 43.702 42.059 -0.114 0.000 1.253 77 L HN 0.683 nan 8.230 nan 0.000 0.406 78 F N 1.641 121.600 119.950 0.016 0.000 2.425 78 F HA 0.528 5.054 4.527 -0.002 0.000 0.331 78 F C 0.465 176.276 175.800 0.018 0.000 1.085 78 F CA -0.486 57.525 58.000 0.019 0.000 1.028 78 F CB 1.423 40.432 39.000 0.015 0.000 1.177 78 F HN 0.367 nan 8.300 nan 0.000 0.487 79 Q N 0.801 120.723 119.800 0.203 0.000 2.445 79 Q HA 0.290 4.629 4.340 -0.002 0.000 0.281 79 Q C -1.081 174.991 176.000 0.120 0.000 1.101 79 Q CA -1.021 54.857 55.803 0.125 0.000 0.833 79 Q CB 1.465 30.252 28.738 0.082 0.000 1.416 79 Q HN 0.509 nan 8.270 nan 0.000 0.451 80 D N 0.992 121.443 120.400 0.084 0.000 2.478 80 D HA 0.019 4.658 4.640 -0.002 0.000 0.234 80 D C -0.166 176.185 176.300 0.084 0.000 1.154 80 D CA 0.614 54.657 54.000 0.070 0.000 0.874 80 D CB 0.577 41.412 40.800 0.059 0.000 1.198 80 D HN 0.222 nan 8.370 nan 0.000 0.455 81 L N 2.287 123.556 121.223 0.076 0.000 2.264 81 L HA 0.158 4.497 4.340 -0.002 0.000 0.287 81 L C 0.769 177.739 176.870 0.167 0.000 1.039 81 L CA -0.505 54.400 54.840 0.108 0.000 0.829 81 L CB 0.935 43.020 42.059 0.044 0.000 1.211 81 L HN 0.298 nan 8.230 nan 0.000 0.427 82 Q N 4.508 124.401 119.800 0.154 0.000 2.315 82 Q HA 0.031 4.370 4.340 -0.002 0.000 0.289 82 Q C 0.038 176.155 176.000 0.194 0.000 1.044 82 Q CA -0.070 55.816 55.803 0.138 0.000 0.920 82 Q CB 0.820 29.611 28.738 0.088 0.000 1.214 82 Q HN 0.522 nan 8.270 nan 0.000 0.392 83 K N 3.805 124.290 120.400 0.143 0.000 2.380 83 K HA 0.236 4.555 4.320 -0.002 0.000 0.267 83 K C -2.453 174.110 176.600 -0.062 0.000 0.990 83 K CA -1.238 55.064 56.287 0.026 0.000 0.946 83 K CB -0.010 32.489 32.500 -0.001 0.000 0.937 83 K HN 0.296 nan 8.250 nan 0.000 0.491 84 P HA 0.001 nan 4.420 nan 0.000 0.270 84 P C -0.125 177.154 177.300 -0.035 0.000 1.223 84 P CA -0.221 62.859 63.100 -0.033 0.000 0.785 84 P CB 0.670 32.416 31.700 0.077 0.000 0.923 85 S N -0.799 114.913 115.700 0.020 0.000 2.481 85 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 85 S C 0.502 174.925 174.600 -0.296 0.000 0.996 85 S CA 0.943 59.090 58.200 -0.088 0.000 0.942 85 S CB -0.296 62.894 63.200 -0.017 0.000 0.768 85 S HN 0.521 nan 8.310 nan 0.000 0.520 86 Q N -0.349 119.078 119.800 -0.623 0.000 2.421 86 Q HA 0.330 4.670 4.340 -0.002 0.000 0.280 86 Q C -0.720 174.726 176.000 -0.924 0.000 1.085 86 Q CA -0.714 54.517 55.803 -0.954 0.000 0.807 86 Q CB 1.607 29.418 28.738 -1.546 0.000 1.405 86 Q HN -0.055 nan 8.270 nan 0.000 0.419 87 D N 0.570 120.575 120.400 -0.659 0.000 2.301 87 D HA 0.038 4.677 4.640 -0.002 0.000 0.206 87 D C -0.422 175.577 176.300 -0.503 0.000 0.979 87 D CA 1.006 54.746 54.000 -0.434 0.000 0.874 87 D CB 0.775 41.432 40.800 -0.238 0.000 0.968 87 D HN 0.416 nan 8.370 nan 0.000 0.510 88 E N -0.876 118.901 120.200 -0.707 0.000 2.266 88 E HA 0.263 4.612 4.350 -0.002 0.000 0.268 88 E C -0.503 175.445 176.600 -1.086 0.000 0.879 88 E CA -0.594 55.370 56.400 -0.725 0.000 0.762 88 E CB 1.828 31.366 29.700 -0.271 0.000 1.199 88 E HN 0.024 nan 8.360 nan 0.000 0.422 89 W N 1.721 122.215 121.300 -1.344 0.000 2.991 89 W HA 0.310 4.969 4.660 -0.001 0.000 0.391 89 W C 1.076 177.328 176.519 -0.445 0.000 1.054 89 W CA 0.251 57.107 57.345 -0.815 0.000 1.856 89 W CB 0.842 29.866 29.460 -0.725 0.000 1.132 89 W HN 0.973 nan 8.180 nan 0.000 0.601 90 G N 1.175 109.856 108.800 -0.198 0.000 2.550 90 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.277 90 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.277 90 G C 0.455 175.500 174.900 0.242 0.000 1.190 90 G CA 0.469 45.614 45.100 0.075 0.000 0.971 90 G HN 0.274 nan 8.290 nan 0.000 0.559 91 T N -2.913 111.778 114.554 0.229 0.000 2.788 91 T HA 0.566 4.915 4.350 -0.002 0.000 0.280 91 T C 1.643 176.593 174.700 0.416 0.000 0.984 91 T CA 1.023 63.290 62.100 0.279 0.000 0.972 91 T CB 1.002 69.972 68.868 0.169 0.000 1.039 91 T HN 0.984 nan 8.240 nan 0.000 0.530 92 T N 2.226 117.018 114.554 0.397 0.000 2.684 92 T HA -0.018 4.332 4.350 -0.002 0.000 0.267 92 T C -0.803 173.991 174.700 0.157 0.000 1.036 92 T CA 1.576 63.863 62.100 0.313 0.000 1.148 92 T CB -1.428 67.507 68.868 0.112 0.000 0.863 92 T HN 0.594 nan 8.240 nan 0.000 0.436 93 P HA -0.039 nan 4.420 nan 0.000 0.217 93 P C 1.012 178.374 177.300 0.104 0.000 1.150 93 P CA 1.073 64.190 63.100 0.029 0.000 0.832 93 P CB -0.121 31.576 31.700 -0.004 0.000 0.787 94 D N -0.186 120.303 120.400 0.148 0.000 2.116 94 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 94 D C 2.042 178.471 176.300 0.215 0.000 0.998 94 D CA 1.856 55.952 54.000 0.161 0.000 0.836 94 D CB -0.818 40.078 40.800 0.159 0.000 0.951 94 D HN 0.094 nan 8.370 nan 0.000 0.449 95 A N 0.393 123.400 122.820 0.311 0.000 1.898 95 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 95 A C 2.150 179.916 177.584 0.302 0.000 1.181 95 A CA 1.530 53.761 52.037 0.323 0.000 0.620 95 A CB -0.479 18.867 19.000 0.578 0.000 0.819 95 A HN 0.132 nan 8.150 nan 0.000 0.442 96 M N 0.042 119.829 119.600 0.312 0.000 2.159 96 M HA -0.097 4.382 4.480 -0.002 0.000 0.263 96 M C 1.829 178.249 176.300 0.200 0.000 1.063 96 M CA 1.720 57.189 55.300 0.281 0.000 1.110 96 M CB -0.418 32.253 32.600 0.117 0.000 1.374 96 M HN 0.381 nan 8.290 nan 0.000 0.411 97 K N -0.687 119.799 120.400 0.144 0.000 2.026 97 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 97 K C 1.993 178.661 176.600 0.114 0.000 1.048 97 K CA 1.475 57.828 56.287 0.109 0.000 0.929 97 K CB -0.473 32.078 32.500 0.086 0.000 0.713 97 K HN 0.426 nan 8.250 nan 0.000 0.439 98 A N 1.534 124.430 122.820 0.127 0.000 1.908 98 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 98 A C 2.369 179.987 177.584 0.055 0.000 1.181 98 A CA 1.975 54.074 52.037 0.102 0.000 0.627 98 A CB -0.749 18.347 19.000 0.160 0.000 0.818 98 A HN 0.359 nan 8.150 nan 0.000 0.445 99 A N -0.120 122.768 122.820 0.113 0.000 1.902 99 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 99 A C 2.119 179.820 177.584 0.195 0.000 1.181 99 A CA 1.567 53.738 52.037 0.223 0.000 0.623 99 A CB -0.601 18.729 19.000 0.550 0.000 0.818 99 A HN 0.506 nan 8.150 nan 0.000 0.443 100 I N -0.521 120.149 120.570 0.166 0.000 2.226 100 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 100 I C 2.333 178.498 176.117 0.080 0.000 1.100 100 I CA 0.988 62.360 61.300 0.120 0.000 1.374 100 I CB -0.292 37.767 38.000 0.099 0.000 1.057 100 I HN 0.150 nan 8.210 nan 0.000 0.413 101 V N 0.729 120.683 119.914 0.067 0.000 2.287 101 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 101 V C 2.411 178.521 176.094 0.027 0.000 1.053 101 V CA 1.781 64.107 62.300 0.044 0.000 1.027 101 V CB -0.579 31.269 31.823 0.042 0.000 0.646 101 V HN 0.365 nan 8.190 nan 0.000 0.447 102 L N 0.153 121.382 121.223 0.011 0.000 2.012 102 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 102 L C 2.481 179.345 176.870 -0.009 0.000 1.073 102 L CA 1.987 56.806 54.840 -0.035 0.000 0.748 102 L CB -0.847 41.130 42.059 -0.136 0.000 0.891 102 L HN 0.270 nan 8.230 nan 0.000 0.431 103 E N 0.014 120.242 120.200 0.046 0.000 2.106 103 E HA -0.204 4.146 4.350 -0.002 0.000 0.192 103 E C 2.211 178.833 176.600 0.037 0.000 0.984 103 E CA 1.085 57.518 56.400 0.054 0.000 0.806 103 E CB -0.172 29.588 29.700 0.100 0.000 0.750 103 E HN 0.563 nan 8.360 nan 0.000 0.458 104 K N 0.774 121.198 120.400 0.041 0.000 2.097 104 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 104 K C 2.359 178.977 176.600 0.030 0.000 1.049 104 K CA 1.474 57.783 56.287 0.037 0.000 0.933 104 K CB -0.149 32.373 32.500 0.036 0.000 0.717 104 K HN 0.093 nan 8.250 nan 0.000 0.442 105 S N 1.267 116.979 115.700 0.019 0.000 2.368 105 S HA -0.107 4.362 4.470 -0.002 0.000 0.224 105 S C 2.051 176.660 174.600 0.015 0.000 1.029 105 S CA 0.806 59.015 58.200 0.015 0.000 0.988 105 S CB -0.513 62.690 63.200 0.005 0.000 0.838 105 S HN 0.188 nan 8.310 nan 0.000 0.462 106 L N 1.853 123.071 121.223 -0.009 0.000 2.017 106 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 106 L C 2.991 179.903 176.870 0.070 0.000 1.073 106 L CA 1.742 56.571 54.840 -0.019 0.000 0.745 106 L CB -0.885 41.075 42.059 -0.164 0.000 0.894 106 L HN 0.536 nan 8.230 nan 0.000 0.432 107 N N -0.289 118.451 118.700 0.067 0.000 2.104 107 N HA -0.289 4.450 4.740 -0.002 0.000 0.190 107 N C 1.975 177.534 175.510 0.082 0.000 1.024 107 N CA 1.365 54.469 53.050 0.091 0.000 0.853 107 N CB 0.121 38.651 38.487 0.070 0.000 1.008 107 N HN 0.218 nan 8.380 nan 0.000 0.424 108 Q N 0.950 120.786 119.800 0.060 0.000 2.084 108 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 108 Q C 1.817 177.853 176.000 0.059 0.000 0.978 108 Q CA 1.871 57.705 55.803 0.052 0.000 0.844 108 Q CB -0.519 28.242 28.738 0.038 0.000 0.898 108 Q HN 0.439 nan 8.270 nan 0.000 0.426 109 A N -0.043 122.820 122.820 0.071 0.000 1.933 109 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 109 A C 2.113 179.755 177.584 0.096 0.000 1.175 109 A CA 1.429 53.515 52.037 0.082 0.000 0.628 109 A CB -0.735 18.325 19.000 0.101 0.000 0.814 109 A HN 0.450 nan 8.150 nan 0.000 0.444 110 L N -0.711 120.590 121.223 0.130 0.000 2.056 110 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 110 L C 2.560 179.482 176.870 0.086 0.000 1.078 110 L CA 0.963 55.880 54.840 0.129 0.000 0.749 110 L CB -0.533 41.641 42.059 0.192 0.000 0.901 110 L HN 0.380 nan 8.230 nan 0.000 0.433 111 L N -0.471 120.798 121.223 0.076 0.000 2.046 111 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 111 L C 2.273 179.168 176.870 0.042 0.000 1.077 111 L CA 1.160 56.033 54.840 0.055 0.000 0.747 111 L CB -0.705 41.383 42.059 0.048 0.000 0.896 111 L HN 0.293 nan 8.230 nan 0.000 0.432 112 D N 0.056 120.481 120.400 0.041 0.000 2.117 112 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 112 D C 2.064 178.377 176.300 0.022 0.000 0.987 112 D CA 1.093 55.109 54.000 0.028 0.000 0.829 112 D CB -0.183 40.633 40.800 0.026 0.000 0.961 112 D HN 0.146 nan 8.370 nan 0.000 0.460 113 L N 0.838 122.078 121.223 0.027 0.000 2.056 113 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 113 L C 2.110 178.992 176.870 0.020 0.000 1.078 113 L CA 1.574 56.424 54.840 0.015 0.000 0.749 113 L CB -0.761 41.306 42.059 0.014 0.000 0.901 113 L HN -0.029 nan 8.230 nan 0.000 0.433 114 A N -0.358 122.482 122.820 0.033 0.000 1.908 114 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 114 A C 2.462 180.062 177.584 0.026 0.000 1.181 114 A CA 1.940 53.998 52.037 0.035 0.000 0.627 114 A CB -1.197 17.829 19.000 0.043 0.000 0.818 114 A HN 0.575 nan 8.150 nan 0.000 0.445 115 A N -0.617 122.216 122.820 0.021 0.000 1.902 115 A HA -0.032 4.288 4.320 -0.002 0.000 0.217 115 A C 2.141 179.729 177.584 0.008 0.000 1.181 115 A CA 1.739 53.785 52.037 0.015 0.000 0.623 115 A CB -0.633 18.376 19.000 0.014 0.000 0.818 115 A HN 0.685 nan 8.150 nan 0.000 0.443 116 L N 0.204 121.428 121.223 0.002 0.000 2.046 116 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 116 L C 2.424 179.288 176.870 -0.010 0.000 1.077 116 L CA 2.343 57.176 54.840 -0.010 0.000 0.747 116 L CB -1.132 40.914 42.059 -0.022 0.000 0.896 116 L HN 0.314 nan 8.230 nan 0.000 0.432 117 G N -1.568 107.232 108.800 0.001 0.000 2.476 117 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 117 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 117 G C 1.615 176.525 174.900 0.017 0.000 1.164 117 G CA 1.014 46.122 45.100 0.014 0.000 0.768 117 G HN 0.483 nan 8.290 nan 0.000 0.560 118 S N 0.927 116.637 115.700 0.016 0.000 2.368 118 S HA 0.008 4.477 4.470 -0.002 0.000 0.225 118 S C 2.786 177.391 174.600 0.009 0.000 1.030 118 S CA 1.198 59.407 58.200 0.016 0.000 0.999 118 S CB -0.395 62.815 63.200 0.016 0.000 0.844 118 S HN 0.601 nan 8.310 nan 0.000 0.459 119 A N 0.924 123.746 122.820 0.004 0.000 1.972 119 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 119 A C 1.924 179.505 177.584 -0.005 0.000 1.169 119 A CA 1.069 53.105 52.037 -0.002 0.000 0.635 119 A CB -0.270 18.726 19.000 -0.006 0.000 0.810 119 A HN 0.375 nan 8.150 nan 0.000 0.446 120 Q N -1.492 118.303 119.800 -0.008 0.000 2.360 120 Q HA 0.360 4.699 4.340 -0.002 0.000 0.202 120 Q C 0.614 176.615 176.000 0.002 0.000 0.915 120 Q CA 0.572 56.368 55.803 -0.012 0.000 0.943 120 Q CB -0.042 28.677 28.738 -0.031 0.000 1.064 120 Q HN 0.884 nan 8.270 nan 0.000 0.511 121 A N 2.358 125.184 122.820 0.010 0.000 2.560 121 A HA -0.184 4.135 4.320 -0.002 0.000 0.299 121 A C -0.227 177.377 177.584 0.033 0.000 1.484 121 A CA 0.988 53.037 52.037 0.020 0.000 0.749 121 A CB -1.626 17.384 19.000 0.016 0.000 1.072 121 A HN 0.259 nan 8.150 nan 0.000 0.426 122 D N 0.153 120.578 120.400 0.042 0.000 2.460 122 D HA 0.408 5.047 4.640 -0.002 0.000 0.268 122 D C -0.925 175.427 176.300 0.087 0.000 1.153 122 D CA -1.523 52.520 54.000 0.072 0.000 0.929 122 D CB 0.830 41.676 40.800 0.077 0.000 1.015 122 D HN 0.268 nan 8.370 nan 0.000 0.502 123 P HA -0.112 nan 4.420 nan 0.000 0.233 123 P C 1.321 178.684 177.300 0.105 0.000 1.167 123 P CA 0.510 63.657 63.100 0.079 0.000 0.770 123 P CB 0.147 31.886 31.700 0.066 0.000 0.837 124 H N 0.677 119.781 119.070 0.057 0.000 2.421 124 H HA -0.015 4.540 4.556 -0.002 0.000 0.298 124 H C 1.799 177.192 175.328 0.109 0.000 1.087 124 H CA 0.828 56.917 56.048 0.067 0.000 1.330 124 H CB -0.159 29.624 29.762 0.034 0.000 1.388 124 H HN 0.092 nan 8.280 nan 0.000 0.526 125 L N -0.189 121.079 121.223 0.075 0.000 2.191 125 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 125 L C 3.148 180.052 176.870 0.058 0.000 1.103 125 L CA 0.835 55.720 54.840 0.074 0.000 0.769 125 L CB -0.494 41.617 42.059 0.087 0.000 0.908 125 L HN 0.411 nan 8.230 nan 0.000 0.438 126 C N 0.458 119.775 119.300 0.028 0.000 2.413 126 C HA -0.241 4.218 4.460 -0.002 0.000 0.277 126 C C 2.539 177.529 174.990 0.000 0.000 1.228 126 C CA 1.708 60.739 59.018 0.021 0.000 1.731 126 C CB -0.510 27.244 27.740 0.023 0.000 2.042 126 C HN 0.649 nan 8.230 nan 0.000 0.468 127 D N -1.226 119.148 120.400 -0.044 0.000 2.097 127 D HA -0.191 4.448 4.640 -0.002 0.000 0.195 127 D C 1.972 178.249 176.300 -0.038 0.000 0.989 127 D CA 1.575 55.542 54.000 -0.054 0.000 0.827 127 D CB -0.423 40.326 40.800 -0.084 0.000 0.966 127 D HN 0.556 nan 8.370 nan 0.000 0.456 128 F N 0.456 120.259 119.950 -0.245 0.000 2.102 128 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 128 F C 1.823 177.657 175.800 0.057 0.000 1.105 128 F CA 1.335 59.257 58.000 -0.129 0.000 1.239 128 F CB -0.121 38.752 39.000 -0.210 0.000 0.991 128 F HN 0.020 nan 8.300 nan 0.000 0.474 129 L N -0.450 120.778 121.223 0.008 0.000 2.375 129 L HA -0.032 4.307 4.340 -0.002 0.000 0.215 129 L C 2.313 179.226 176.870 0.072 0.000 1.108 129 L CA 0.284 55.128 54.840 0.007 0.000 0.830 129 L CB -0.518 41.585 42.059 0.073 0.000 0.959 129 L HN 0.023 nan 8.230 nan 0.000 0.457 130 E N -0.385 119.832 120.200 0.029 0.000 2.077 130 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 130 E C 2.229 178.827 176.600 -0.004 0.000 0.989 130 E CA 1.476 57.888 56.400 0.020 0.000 0.800 130 E CB -0.020 29.683 29.700 0.004 0.000 0.746 130 E HN 0.256 nan 8.360 nan 0.000 0.452 131 S N -0.892 114.779 115.700 -0.048 0.000 2.438 131 S HA -0.036 4.433 4.470 -0.002 0.000 0.220 131 S C 1.747 176.220 174.600 -0.212 0.000 1.045 131 S CA 0.257 58.367 58.200 -0.149 0.000 0.940 131 S CB -0.195 62.862 63.200 -0.239 0.000 0.863 131 S HN 0.262 nan 8.310 nan 0.000 0.539 132 H N -0.871 118.103 119.070 -0.160 0.000 2.521 132 H HA 0.169 4.724 4.556 -0.002 0.000 0.286 132 H C 0.858 175.824 175.328 -0.604 0.000 1.034 132 H CA 1.606 57.438 56.048 -0.361 0.000 1.278 132 H CB 0.106 29.595 29.762 -0.454 0.000 1.386 132 H HN 0.370 nan 8.280 nan 0.000 0.567 133 F N -1.634 118.285 119.950 -0.051 0.000 2.495 133 F HA 0.136 4.662 4.527 -0.001 0.000 0.271 133 F C 1.835 177.653 175.800 0.029 0.000 0.889 133 F CA -0.125 57.875 58.000 -0.000 0.000 1.129 133 F CB -0.347 38.629 39.000 -0.040 0.000 1.169 133 F HN -0.120 nan 8.300 nan 0.000 0.781 134 L N 0.261 121.605 121.223 0.201 0.000 2.017 134 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 134 L C 1.935 178.840 176.870 0.057 0.000 1.073 134 L CA 1.977 56.889 54.840 0.120 0.000 0.745 134 L CB -0.519 41.593 42.059 0.088 0.000 0.894 134 L HN 0.208 nan 8.230 nan 0.000 0.432 135 D N -0.136 120.273 120.400 0.015 0.000 2.117 135 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 135 D C 2.102 178.383 176.300 -0.032 0.000 0.982 135 D CA 1.066 55.054 54.000 -0.020 0.000 0.828 135 D CB 0.143 40.911 40.800 -0.053 0.000 0.967 135 D HN 0.234 nan 8.370 nan 0.000 0.464 136 E N -0.158 120.011 120.200 -0.052 0.000 2.085 136 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 136 E C 1.871 178.462 176.600 -0.016 0.000 0.994 136 E CA 0.977 57.341 56.400 -0.059 0.000 0.801 136 E CB -0.033 29.604 29.700 -0.106 0.000 0.743 136 E HN 0.263 nan 8.360 nan 0.000 0.453 137 E N 0.676 120.892 120.200 0.027 0.000 2.051 137 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 137 E C 2.067 178.685 176.600 0.031 0.000 0.991 137 E CA 0.696 57.128 56.400 0.053 0.000 0.799 137 E CB -0.192 29.571 29.700 0.105 0.000 0.748 137 E HN -0.005 nan 8.360 nan 0.000 0.449 138 V N 1.059 120.987 119.914 0.024 0.000 2.287 138 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 138 V C 2.223 178.315 176.094 -0.003 0.000 1.053 138 V CA 2.243 64.550 62.300 0.012 0.000 1.027 138 V CB -0.414 31.414 31.823 0.009 0.000 0.646 138 V HN 0.279 nan 8.190 nan 0.000 0.447 139 K N -0.583 119.807 120.400 -0.016 0.000 2.057 139 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 139 K C 2.107 178.688 176.600 -0.032 0.000 1.049 139 K CA 1.510 57.780 56.287 -0.029 0.000 0.931 139 K CB -0.428 32.048 32.500 -0.041 0.000 0.714 139 K HN 0.289 nan 8.250 nan 0.000 0.440 140 L N 1.683 122.892 121.223 -0.024 0.000 2.017 140 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 140 L C 1.953 178.822 176.870 -0.002 0.000 1.073 140 L CA 1.517 56.345 54.840 -0.021 0.000 0.745 140 L CB -0.273 41.775 42.059 -0.019 0.000 0.894 140 L HN 0.127 nan 8.230 nan 0.000 0.432 141 I N -0.522 120.055 120.570 0.012 0.000 2.286 141 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 141 I C 2.460 178.578 176.117 0.001 0.000 1.115 141 I CA 1.261 62.575 61.300 0.024 0.000 1.392 141 I CB -0.383 37.637 38.000 0.032 0.000 1.065 141 I HN 0.267 nan 8.210 nan 0.000 0.418 142 K N 1.929 122.320 120.400 -0.016 0.000 2.032 142 K HA -0.248 4.071 4.320 -0.002 0.000 0.209 142 K C 2.030 178.587 176.600 -0.072 0.000 1.048 142 K CA 1.837 58.105 56.287 -0.032 0.000 0.927 142 K CB -0.290 32.192 32.500 -0.031 0.000 0.712 142 K HN 0.107 nan 8.250 nan 0.000 0.441 143 K N -0.073 120.264 120.400 -0.105 0.000 2.032 143 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 143 K C 2.074 178.471 176.600 -0.339 0.000 1.048 143 K CA 1.968 58.111 56.287 -0.241 0.000 0.927 143 K CB -0.161 32.214 32.500 -0.208 0.000 0.712 143 K HN 0.179 nan 8.250 nan 0.000 0.441 144 M N -0.162 119.369 119.600 -0.115 0.000 2.117 144 M HA -0.086 4.393 4.480 -0.002 0.000 0.262 144 M C 2.308 178.613 176.300 0.008 0.000 1.065 144 M CA 1.813 57.117 55.300 0.005 0.000 1.114 144 M CB -0.558 32.117 32.600 0.126 0.000 1.361 144 M HN 0.466 nan 8.290 nan 0.000 0.408 145 G N 0.273 109.071 108.800 -0.005 0.000 2.418 145 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 145 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 145 G C 1.020 175.920 174.900 -0.001 0.000 1.158 145 G CA 1.136 46.239 45.100 0.005 0.000 0.771 145 G HN 0.347 nan 8.290 nan 0.000 0.545 146 D N 0.044 120.426 120.400 -0.029 0.000 2.097 146 D HA -0.067 4.572 4.640 -0.002 0.000 0.195 146 D C 2.082 178.440 176.300 0.097 0.000 0.989 146 D CA 0.929 54.930 54.000 0.002 0.000 0.827 146 D CB -0.526 40.250 40.800 -0.041 0.000 0.966 146 D HN 0.546 nan 8.370 nan 0.000 0.456 147 H N -0.353 118.724 119.070 0.011 0.000 2.321 147 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 147 H C 2.124 177.354 175.328 -0.163 0.000 1.087 147 H CA 0.481 56.544 56.048 0.027 0.000 1.319 147 H CB 0.007 29.762 29.762 -0.013 0.000 1.379 147 H HN 0.011 nan 8.280 nan 0.000 0.501 148 L N 0.661 121.888 121.223 0.007 0.000 2.012 148 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 148 L C 2.249 179.068 176.870 -0.085 0.000 1.073 148 L CA 1.833 56.629 54.840 -0.074 0.000 0.748 148 L CB -0.799 41.254 42.059 -0.010 0.000 0.891 148 L HN 0.157 nan 8.230 nan 0.000 0.431 149 T N -0.307 114.229 114.554 -0.030 0.000 2.720 149 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 149 T C 1.684 176.364 174.700 -0.033 0.000 1.037 149 T CA 1.918 64.006 62.100 -0.021 0.000 1.144 149 T CB -0.407 68.463 68.868 0.004 0.000 0.864 149 T HN 0.449 nan 8.240 nan 0.000 0.444 150 N N 0.596 119.287 118.700 -0.015 0.000 2.084 150 N HA 0.029 4.768 4.740 -0.002 0.000 0.190 150 N C 1.770 177.200 175.510 -0.134 0.000 1.030 150 N CA 0.974 54.030 53.050 0.009 0.000 0.849 150 N CB -0.289 38.319 38.487 0.201 0.000 1.012 150 N HN 0.336 nan 8.380 nan 0.000 0.423 151 I N 0.912 121.221 120.570 -0.435 0.000 2.179 151 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 151 I C 2.188 178.174 176.117 -0.219 0.000 1.088 151 I CA 1.264 62.246 61.300 -0.531 0.000 1.357 151 I CB -0.329 37.237 38.000 -0.724 0.000 1.051 151 I HN 0.206 nan 8.210 nan 0.000 0.409 152 Q N 0.170 119.878 119.800 -0.154 0.000 2.096 152 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 152 Q C 2.382 178.355 176.000 -0.044 0.000 0.982 152 Q CA 1.466 57.224 55.803 -0.075 0.000 0.850 152 Q CB -0.272 28.436 28.738 -0.050 0.000 0.901 152 Q HN 0.403 nan 8.270 nan 0.000 0.422 153 R N 0.622 121.099 120.500 -0.038 0.000 2.081 153 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 153 R C 2.105 178.402 176.300 -0.005 0.000 1.131 153 R CA 1.099 57.192 56.100 -0.013 0.000 0.960 153 R CB -0.119 30.181 30.300 0.000 0.000 0.856 153 R HN 0.247 nan 8.270 nan 0.000 0.436 154 L N 0.292 121.508 121.223 -0.012 0.000 2.072 154 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 154 L C 2.351 179.227 176.870 0.009 0.000 1.079 154 L CA 0.891 55.737 54.840 0.010 0.000 0.752 154 L CB -0.172 41.903 42.059 0.026 0.000 0.906 154 L HN 0.185 nan 8.230 nan 0.000 0.436 155 V N -3.816 116.092 119.914 -0.010 0.000 3.306 155 V HA 0.138 4.257 4.120 -0.002 0.000 0.264 155 V C 2.144 178.242 176.094 0.006 0.000 1.149 155 V CA 1.123 63.425 62.300 0.003 0.000 1.143 155 V CB -0.962 30.859 31.823 -0.003 0.000 0.767 155 V HN 0.320 nan 8.190 nan 0.000 0.476 156 G N 0.526 109.326 108.800 0.001 0.000 2.408 156 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.217 156 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.217 156 G C 1.618 176.523 174.900 0.009 0.000 1.150 156 G CA 1.169 46.272 45.100 0.004 0.000 0.776 156 G HN 0.537 nan 8.290 nan 0.000 0.542 157 S N -0.409 115.299 115.700 0.012 0.000 2.329 157 S HA 0.102 4.571 4.470 -0.002 0.000 0.215 157 S C 0.860 175.472 174.600 0.019 0.000 1.031 157 S CA 0.735 58.944 58.200 0.016 0.000 0.985 157 S CB -0.012 63.200 63.200 0.020 0.000 0.917 157 S HN 0.435 nan 8.310 nan 0.000 0.441 158 Q N -1.521 118.293 119.800 0.024 0.000 2.331 158 Q HA 0.471 4.810 4.340 -0.002 0.000 0.249 158 Q C 0.070 176.092 176.000 0.036 0.000 0.913 158 Q CA -0.173 55.646 55.803 0.027 0.000 0.874 158 Q CB 1.900 30.654 28.738 0.027 0.000 1.384 158 Q HN 0.296 nan 8.270 nan 0.000 0.427 159 A N 2.453 125.294 122.820 0.035 0.000 1.845 159 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 159 A C 1.729 179.351 177.584 0.063 0.000 1.195 159 A CA 2.262 54.325 52.037 0.044 0.000 0.616 159 A CB -0.924 18.100 19.000 0.041 0.000 0.832 159 A HN 0.875 nan 8.150 nan 0.000 0.443 160 G N -0.293 108.542 108.800 0.058 0.000 2.459 160 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 160 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 160 G C 1.546 176.504 174.900 0.097 0.000 1.183 160 G CA 1.259 46.400 45.100 0.069 0.000 0.776 160 G HN 0.493 nan 8.290 nan 0.000 0.552 161 L N 1.503 122.771 121.223 0.075 0.000 2.012 161 L HA 0.058 4.397 4.340 -0.002 0.000 0.210 161 L C 2.872 179.833 176.870 0.151 0.000 1.073 161 L CA 2.513 57.415 54.840 0.103 0.000 0.748 161 L CB -0.909 41.187 42.059 0.063 0.000 0.891 161 L HN 0.202 nan 8.230 nan 0.000 0.431 162 G N -1.416 107.449 108.800 0.108 0.000 2.421 162 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 162 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 162 G C 1.446 176.424 174.900 0.130 0.000 1.171 162 G CA 0.788 45.948 45.100 0.099 0.000 0.775 162 G HN 0.524 nan 8.290 nan 0.000 0.543 163 E N -0.666 119.614 120.200 0.133 0.000 2.077 163 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 163 E C 2.099 178.821 176.600 0.203 0.000 0.989 163 E CA 0.960 57.456 56.400 0.159 0.000 0.800 163 E CB -0.245 29.550 29.700 0.158 0.000 0.746 163 E HN 0.576 nan 8.360 nan 0.000 0.452 164 Y N 1.523 121.872 120.300 0.082 0.000 2.145 164 Y HA -0.207 4.342 4.550 -0.001 0.000 0.286 164 Y C 2.038 177.970 175.900 0.053 0.000 1.145 164 Y CA 1.414 59.550 58.100 0.060 0.000 1.148 164 Y CB -0.267 38.216 38.460 0.037 0.000 0.981 164 Y HN -0.069 nan 8.280 nan 0.000 0.507 165 L N -1.242 120.042 121.223 0.102 0.000 2.046 165 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 165 L C 2.344 179.185 176.870 -0.049 0.000 1.077 165 L CA 1.526 56.363 54.840 -0.006 0.000 0.747 165 L CB -0.738 41.377 42.059 0.092 0.000 0.896 165 L HN 0.294 nan 8.230 nan 0.000 0.432 166 F N 0.933 120.814 119.950 -0.115 0.000 2.102 166 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 166 F C 2.678 178.349 175.800 -0.217 0.000 1.105 166 F CA 1.841 59.745 58.000 -0.160 0.000 1.239 166 F CB -0.209 38.700 39.000 -0.152 0.000 0.991 166 F HN 0.069 nan 8.300 nan 0.000 0.474 167 E N 0.431 120.538 120.200 -0.156 0.000 2.110 167 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 167 E C 2.273 178.743 176.600 -0.217 0.000 0.988 167 E CA 1.043 57.295 56.400 -0.246 0.000 0.804 167 E CB -0.097 29.539 29.700 -0.107 0.000 0.745 167 E HN 0.327 nan 8.360 nan 0.000 0.458 168 R N -0.185 120.125 120.500 -0.316 0.000 2.093 168 R HA 0.043 4.382 4.340 -0.002 0.000 0.224 168 R C 2.417 178.617 176.300 -0.167 0.000 1.101 168 R CA 0.681 56.603 56.100 -0.296 0.000 0.979 168 R CB -0.227 29.761 30.300 -0.520 0.000 0.877 168 R HN 0.294 nan 8.270 nan 0.000 0.441 169 L N -1.028 120.060 121.223 -0.226 0.000 2.609 169 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 169 L C 1.575 178.294 176.870 -0.251 0.000 1.087 169 L CA 0.400 55.130 54.840 -0.183 0.000 0.874 169 L CB 0.266 42.247 42.059 -0.130 0.000 1.114 169 L HN 0.036 nan 8.230 nan 0.000 0.488 170 T N -0.118 114.154 114.554 -0.470 0.000 3.045 170 T HA 0.252 4.601 4.350 -0.002 0.000 0.239 170 T C 0.835 175.163 174.700 -0.621 0.000 1.008 170 T CA 0.125 61.855 62.100 -0.616 0.000 1.143 170 T CB 0.263 68.473 68.868 -1.095 0.000 0.894 170 T HN -0.077 nan 8.240 nan 0.000 0.451 171 L N 2.513 123.290 121.223 -0.744 0.000 2.395 171 L HA 0.412 4.751 4.340 -0.002 0.000 0.269 171 L C 0.216 176.733 176.870 -0.589 0.000 1.133 171 L CA -0.919 53.526 54.840 -0.658 0.000 0.812 171 L CB 0.586 42.217 42.059 -0.714 0.000 1.125 171 L HN 0.097 nan 8.230 nan 0.000 0.452 172 K N 2.306 122.419 120.400 -0.478 0.000 2.237 172 K HA 0.300 4.619 4.320 -0.002 0.000 0.270 172 K C -0.683 175.560 176.600 -0.595 0.000 1.015 172 K CA 0.087 56.152 56.287 -0.370 0.000 0.949 172 K CB 0.671 33.068 32.500 -0.172 0.000 0.976 172 K HN 0.460 nan 8.250 nan 0.000 0.472 173 H N 0.000 119.055 119.070 -0.025 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 56.050 56.048 0.004 0.000 1.023 173 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496