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 2v2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKME GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTPDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT L 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 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 S N 0.778 116.475 115.700 -0.005 0.000 2.531 2 S HA 0.165 4.634 4.470 -0.001 0.000 0.279 2 S C 1.392 175.983 174.600 -0.015 0.000 1.305 2 S CA 0.178 58.372 58.200 -0.011 0.000 1.058 2 S CB 0.483 63.676 63.200 -0.011 0.000 0.899 2 S HN 0.816 nan 8.310 nan 0.000 0.493 3 Q N 4.669 124.457 119.800 -0.019 0.000 2.436 3 Q HA -0.029 4.310 4.340 -0.001 0.000 0.209 3 Q C 1.358 177.341 176.000 -0.028 0.000 0.965 3 Q CA 1.273 57.063 55.803 -0.021 0.000 0.910 3 Q CB -0.367 28.360 28.738 -0.019 0.000 0.980 3 Q HN 0.953 nan 8.270 nan 0.000 0.491 4 I N -3.027 117.520 120.570 -0.038 0.000 4.187 4 I HA 0.292 4.461 4.170 -0.001 0.000 0.326 4 I C 0.958 177.038 176.117 -0.061 0.000 1.302 4 I CA -0.713 60.554 61.300 -0.054 0.000 1.196 4 I CB 0.186 38.142 38.000 -0.074 0.000 1.095 4 I HN -0.110 nan 8.210 nan 0.000 0.411 5 R N 2.942 123.415 120.500 -0.045 0.000 2.570 5 R HA 0.168 4.507 4.340 -0.001 0.000 0.277 5 R C -0.475 175.817 176.300 -0.014 0.000 1.039 5 R CA 0.441 56.523 56.100 -0.031 0.000 1.065 5 R CB 0.420 30.730 30.300 0.017 0.000 0.964 5 R HN 0.500 nan 8.270 nan 0.000 0.428 6 Q N 3.492 123.287 119.800 -0.009 0.000 2.313 6 Q HA 0.070 4.409 4.340 -0.001 0.000 0.255 6 Q C -1.127 174.889 176.000 0.027 0.000 0.944 6 Q CA -0.508 55.295 55.803 -0.001 0.000 0.881 6 Q CB 1.148 29.871 28.738 -0.026 0.000 1.375 6 Q HN 0.829 nan 8.270 nan 0.000 0.422 7 N N 2.138 120.863 118.700 0.041 0.000 2.725 7 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 7 N C -2.135 173.446 175.510 0.119 0.000 1.103 7 N CA 1.053 54.135 53.050 0.054 0.000 0.707 7 N CB -0.919 37.592 38.487 0.039 0.000 1.043 7 N HN 0.574 nan 8.380 nan 0.000 0.553 8 Y N 0.712 120.985 120.300 -0.045 0.000 2.376 8 Y HA 0.471 5.020 4.550 -0.001 0.000 0.326 8 Y C 0.073 175.946 175.900 -0.045 0.000 0.970 8 Y CA -0.810 57.260 58.100 -0.051 0.000 1.248 8 Y CB 0.430 38.848 38.460 -0.070 0.000 1.117 8 Y HN 0.217 nan 8.280 nan 0.000 0.476 9 S N 1.605 117.140 115.700 -0.276 0.000 2.585 9 S HA 0.081 4.550 4.470 -0.001 0.000 0.273 9 S C 1.317 175.721 174.600 -0.326 0.000 1.339 9 S CA 0.061 58.122 58.200 -0.231 0.000 1.028 9 S CB 1.194 64.292 63.200 -0.169 0.000 0.906 9 S HN 0.802 nan 8.310 nan 0.000 0.528 10 T N -0.353 114.087 114.554 -0.191 0.000 2.833 10 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 10 T C 1.212 175.805 174.700 -0.180 0.000 1.054 10 T CA 1.467 63.466 62.100 -0.168 0.000 1.135 10 T CB -0.658 68.152 68.868 -0.097 0.000 0.869 10 T HN 0.690 nan 8.240 nan 0.000 0.466 11 E N 0.912 121.014 120.200 -0.163 0.000 2.051 11 E HA -0.010 4.340 4.350 -0.001 0.000 0.192 11 E C 2.396 178.894 176.600 -0.170 0.000 0.991 11 E CA 0.972 57.292 56.400 -0.133 0.000 0.799 11 E CB -0.629 29.011 29.700 -0.101 0.000 0.748 11 E HN 0.350 nan 8.360 nan 0.000 0.449 12 V N 1.002 120.762 119.914 -0.257 0.000 2.358 12 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 12 V C 2.353 178.250 176.094 -0.329 0.000 1.047 12 V CA 1.952 64.081 62.300 -0.285 0.000 1.035 12 V CB -0.416 31.196 31.823 -0.351 0.000 0.658 12 V HN 0.329 nan 8.190 nan 0.000 0.452 13 E N 0.480 120.374 120.200 -0.510 0.000 2.070 13 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 13 E C 2.182 178.703 176.600 -0.132 0.000 1.004 13 E CA 1.775 57.997 56.400 -0.297 0.000 0.805 13 E CB -0.228 29.323 29.700 -0.250 0.000 0.744 13 E HN 0.564 nan 8.360 nan 0.000 0.451 14 A N 1.064 123.806 122.820 -0.130 0.000 1.898 14 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 14 A C 2.410 179.954 177.584 -0.067 0.000 1.181 14 A CA 1.685 53.671 52.037 -0.085 0.000 0.620 14 A CB -0.741 18.215 19.000 -0.073 0.000 0.819 14 A HN 0.432 nan 8.150 nan 0.000 0.442 15 A N -0.479 122.298 122.820 -0.072 0.000 1.933 15 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 15 A C 2.205 179.768 177.584 -0.034 0.000 1.175 15 A CA 1.801 53.811 52.037 -0.045 0.000 0.628 15 A CB -0.876 18.097 19.000 -0.045 0.000 0.814 15 A HN 0.381 nan 8.150 nan 0.000 0.444 16 V N 0.880 120.767 119.914 -0.045 0.000 2.343 16 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 16 V C 2.294 178.363 176.094 -0.042 0.000 1.051 16 V CA 2.079 64.358 62.300 -0.035 0.000 1.036 16 V CB -0.941 30.876 31.823 -0.010 0.000 0.654 16 V HN 0.546 nan 8.190 nan 0.000 0.451 17 N N 0.238 118.901 118.700 -0.062 0.000 2.166 17 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 17 N C 1.981 177.469 175.510 -0.038 0.000 1.019 17 N CA 1.309 54.304 53.050 -0.092 0.000 0.856 17 N CB -0.317 38.097 38.487 -0.121 0.000 0.993 17 N HN 0.474 nan 8.380 nan 0.000 0.426 18 R N 0.073 120.564 120.500 -0.015 0.000 2.092 18 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 18 R C 1.967 178.301 176.300 0.057 0.000 1.119 18 R CA 0.589 56.700 56.100 0.019 0.000 0.970 18 R CB -0.402 29.905 30.300 0.012 0.000 0.864 18 R HN 0.125 nan 8.270 nan 0.000 0.440 19 L N 0.779 122.036 121.223 0.056 0.000 2.093 19 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 19 L C 2.094 179.077 176.870 0.189 0.000 1.085 19 L CA 1.392 56.305 54.840 0.121 0.000 0.755 19 L CB -0.284 41.812 42.059 0.061 0.000 0.904 19 L HN -0.113 nan 8.230 nan 0.000 0.435 20 V N 0.278 120.254 119.914 0.104 0.000 2.282 20 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 20 V C 2.530 178.749 176.094 0.209 0.000 1.057 20 V CA 2.169 64.558 62.300 0.147 0.000 1.032 20 V CB -0.968 30.901 31.823 0.076 0.000 0.645 20 V HN 0.645 nan 8.190 nan 0.000 0.447 21 N N -0.067 118.727 118.700 0.157 0.000 2.104 21 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 21 N C 1.898 177.503 175.510 0.157 0.000 1.024 21 N CA 1.649 54.792 53.050 0.156 0.000 0.853 21 N CB -0.090 38.463 38.487 0.111 0.000 1.008 21 N HN 0.383 nan 8.380 nan 0.000 0.424 22 L N 0.452 121.769 121.223 0.157 0.000 2.046 22 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 22 L C 1.878 178.814 176.870 0.110 0.000 1.077 22 L CA 1.470 56.381 54.840 0.117 0.000 0.747 22 L CB -0.760 41.363 42.059 0.106 0.000 0.896 22 L HN 0.179 nan 8.230 nan 0.000 0.432 23 Y N -0.974 119.390 120.300 0.106 0.000 2.242 23 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 23 Y C 2.310 178.291 175.900 0.134 0.000 1.137 23 Y CA 1.473 59.654 58.100 0.135 0.000 1.181 23 Y CB -0.295 38.264 38.460 0.166 0.000 0.989 23 Y HN 0.105 nan 8.280 nan 0.000 0.527 24 L N -0.817 120.566 121.223 0.266 0.000 2.093 24 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 24 L C 2.659 179.626 176.870 0.161 0.000 1.085 24 L CA 1.150 56.104 54.840 0.189 0.000 0.755 24 L CB -0.467 41.688 42.059 0.159 0.000 0.904 24 L HN 0.087 nan 8.230 nan 0.000 0.435 25 R N 0.306 120.895 120.500 0.148 0.000 2.105 25 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 25 R C 2.274 178.627 176.300 0.088 0.000 1.135 25 R CA 1.558 57.747 56.100 0.147 0.000 0.967 25 R CB -0.220 30.140 30.300 0.100 0.000 0.861 25 R HN 0.375 nan 8.270 nan 0.000 0.442 26 A N -0.232 122.597 122.820 0.015 0.000 1.873 26 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 26 A C 2.178 179.758 177.584 -0.007 0.000 1.186 26 A CA 1.828 53.804 52.037 -0.102 0.000 0.616 26 A CB -0.747 18.170 19.000 -0.138 0.000 0.823 26 A HN 0.420 nan 8.150 nan 0.000 0.442 27 S N -1.841 113.948 115.700 0.148 0.000 2.365 27 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 27 S C 1.952 176.700 174.600 0.248 0.000 1.039 27 S CA 1.800 60.137 58.200 0.227 0.000 1.033 27 S CB -0.548 62.770 63.200 0.198 0.000 0.887 27 S HN 0.597 nan 8.310 nan 0.000 0.447 28 Y N 2.398 122.735 120.300 0.063 0.000 2.181 28 Y HA -0.077 4.472 4.550 -0.001 0.000 0.288 28 Y C 2.704 178.624 175.900 0.033 0.000 1.146 28 Y CA 1.812 59.948 58.100 0.060 0.000 1.164 28 Y CB -1.270 37.222 38.460 0.053 0.000 0.982 28 Y HN 0.291 nan 8.280 nan 0.000 0.515 29 T N -0.204 114.361 114.554 0.018 0.000 2.720 29 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 29 T C 1.635 176.158 174.700 -0.295 0.000 1.037 29 T CA 1.887 63.868 62.100 -0.198 0.000 1.144 29 T CB -0.592 68.071 68.868 -0.342 0.000 0.864 29 T HN 0.292 nan 8.240 nan 0.000 0.444 30 Y N 0.758 120.994 120.300 -0.106 0.000 2.242 30 Y HA 0.076 4.625 4.550 -0.001 0.000 0.291 30 Y C 2.138 178.034 175.900 -0.007 0.000 1.137 30 Y CA -0.262 57.760 58.100 -0.130 0.000 1.181 30 Y CB -0.937 37.498 38.460 -0.041 0.000 0.989 30 Y HN 0.093 nan 8.280 nan 0.000 0.527 31 L N -0.751 120.627 121.223 0.259 0.000 1.990 31 L HA -0.262 4.077 4.340 -0.001 0.000 0.213 31 L C 2.671 179.756 176.870 0.357 0.000 1.072 31 L CA 2.275 57.319 54.840 0.341 0.000 0.755 31 L CB -1.119 41.170 42.059 0.384 0.000 0.889 31 L HN 0.202 nan 8.230 nan 0.000 0.432 32 S N -1.151 114.685 115.700 0.226 0.000 2.368 32 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 32 S C 2.067 176.792 174.600 0.208 0.000 1.030 32 S CA 1.603 59.962 58.200 0.264 0.000 0.999 32 S CB -0.440 62.923 63.200 0.271 0.000 0.844 32 S HN 0.445 nan 8.310 nan 0.000 0.459 33 L N 0.857 121.928 121.223 -0.253 0.000 2.012 33 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 33 L C 2.807 179.804 176.870 0.212 0.000 1.073 33 L CA 1.433 55.977 54.840 -0.495 0.000 0.748 33 L CB -1.028 40.347 42.059 -1.141 0.000 0.891 33 L HN 0.497 nan 8.230 nan 0.000 0.431 34 G N -0.684 108.260 108.800 0.239 0.000 2.459 34 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 34 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 34 G C 1.350 176.336 174.900 0.143 0.000 1.183 34 G CA 0.647 45.893 45.100 0.243 0.000 0.776 34 G HN 0.230 nan 8.290 nan 0.000 0.552 35 F N -0.569 119.536 119.950 0.258 0.000 2.293 35 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 35 F C 2.253 178.192 175.800 0.230 0.000 1.086 35 F CA 0.690 58.821 58.000 0.218 0.000 1.375 35 F CB -0.391 38.715 39.000 0.176 0.000 1.045 35 F HN 0.236 nan 8.300 nan 0.000 0.516 36 Y N -0.381 120.093 120.300 0.290 0.000 2.181 36 Y HA -0.263 4.286 4.550 -0.001 0.000 0.288 36 Y C 1.839 177.744 175.900 0.007 0.000 1.146 36 Y CA 1.538 59.720 58.100 0.136 0.000 1.164 36 Y CB -0.833 37.725 38.460 0.164 0.000 0.982 36 Y HN 0.001 nan 8.280 nan 0.000 0.515 37 F N 0.104 120.141 119.950 0.145 0.000 2.604 37 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 37 F C 1.858 177.657 175.800 -0.001 0.000 1.131 37 F CA 1.397 59.419 58.000 0.038 0.000 1.457 37 F CB -0.339 38.786 39.000 0.209 0.000 1.095 37 F HN 0.143 nan 8.300 nan 0.000 0.574 38 D N -0.182 120.299 120.400 0.134 0.000 2.349 38 D HA -0.013 4.626 4.640 -0.001 0.000 0.215 38 D C 0.759 177.100 176.300 0.069 0.000 1.016 38 D CA 0.115 54.171 54.000 0.093 0.000 0.870 38 D CB 0.155 41.003 40.800 0.079 0.000 0.917 38 D HN 0.028 nan 8.370 nan 0.000 0.524 39 R N 0.913 121.411 120.500 -0.003 0.000 2.679 39 R HA 0.015 4.354 4.340 -0.001 0.000 0.268 39 R C 1.418 177.702 176.300 -0.027 0.000 1.044 39 R CA 0.595 56.677 56.100 -0.029 0.000 1.105 39 R CB 0.468 30.688 30.300 -0.134 0.000 0.989 39 R HN 0.322 nan 8.270 nan 0.000 0.447 40 D N 1.882 122.281 120.400 -0.001 0.000 2.263 40 D HA -0.180 4.459 4.640 -0.001 0.000 0.208 40 D C 0.373 176.667 176.300 -0.010 0.000 0.971 40 D CA 1.133 55.136 54.000 0.005 0.000 0.867 40 D CB 0.030 40.839 40.800 0.015 0.000 0.929 40 D HN 0.612 nan 8.370 nan 0.000 0.492 41 D N 0.263 120.641 120.400 -0.035 0.000 2.340 41 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 41 D C 1.524 177.780 176.300 -0.073 0.000 1.081 41 D CA -0.191 53.786 54.000 -0.039 0.000 0.842 41 D CB 0.589 41.371 40.800 -0.030 0.000 0.934 41 D HN 0.258 nan 8.370 nan 0.000 0.511 42 V N 0.024 119.870 119.914 -0.112 0.000 3.134 42 V HA 0.437 4.557 4.120 -0.001 0.000 0.222 42 V C 0.968 177.068 176.094 0.011 0.000 1.247 42 V CA 0.293 62.509 62.300 -0.139 0.000 1.281 42 V CB -0.585 30.952 31.823 -0.476 0.000 1.169 42 V HN 0.311 nan 8.190 nan 0.000 0.512 43 A N 0.914 123.749 122.820 0.026 0.000 2.648 43 A HA -0.180 4.139 4.320 -0.001 0.000 0.297 43 A C -0.183 177.480 177.584 0.132 0.000 1.467 43 A CA 0.772 52.855 52.037 0.076 0.000 0.731 43 A CB -2.104 16.931 19.000 0.058 0.000 1.085 43 A HN 0.491 nan 8.150 nan 0.000 0.437 44 L N 0.052 121.391 121.223 0.193 0.000 2.408 44 L HA 0.324 4.663 4.340 -0.001 0.000 0.257 44 L C 1.324 178.261 176.870 0.112 0.000 1.053 44 L CA 0.018 54.964 54.840 0.175 0.000 0.922 44 L CB 1.094 43.304 42.059 0.251 0.000 1.261 44 L HN 0.666 nan 8.230 nan 0.000 0.458 45 E N 2.213 122.447 120.200 0.057 0.000 2.085 45 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 45 E C 1.936 178.537 176.600 0.003 0.000 0.994 45 E CA 1.663 58.081 56.400 0.031 0.000 0.801 45 E CB 0.216 29.917 29.700 0.002 0.000 0.743 45 E HN 0.821 nan 8.360 nan 0.000 0.453 46 G N 0.089 108.853 108.800 -0.061 0.000 2.432 46 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 46 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 46 G C 1.594 176.430 174.900 -0.105 0.000 1.135 46 G CA 0.888 45.926 45.100 -0.103 0.000 0.767 46 G HN 0.227 nan 8.290 nan 0.000 0.550 47 V N 0.335 120.156 119.914 -0.154 0.000 2.379 47 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 47 V C 2.943 178.981 176.094 -0.093 0.000 1.044 47 V CA 1.506 63.628 62.300 -0.297 0.000 1.036 47 V CB -0.759 30.700 31.823 -0.607 0.000 0.664 47 V HN 0.583 nan 8.190 nan 0.000 0.453 48 C N 0.301 119.651 119.300 0.083 0.000 2.413 48 C HA -0.268 4.191 4.460 -0.001 0.000 0.276 48 C C 2.844 177.872 174.990 0.064 0.000 1.236 48 C CA 1.952 61.060 59.018 0.151 0.000 1.735 48 C CB -1.074 26.728 27.740 0.103 0.000 2.031 48 C HN 0.792 nan 8.230 nan 0.000 0.474 49 H N -1.138 117.906 119.070 -0.042 0.000 2.389 49 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 49 H C 1.906 177.193 175.328 -0.069 0.000 1.081 49 H CA 2.344 58.356 56.048 -0.060 0.000 1.345 49 H CB -0.676 29.049 29.762 -0.063 0.000 1.393 49 H HN 0.574 nan 8.280 nan 0.000 0.520 50 F N -0.092 119.707 119.950 -0.252 0.000 2.095 50 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 50 F C 1.472 177.012 175.800 -0.434 0.000 1.104 50 F CA 1.518 59.271 58.000 -0.411 0.000 1.232 50 F CB -0.544 38.120 39.000 -0.560 0.000 0.987 50 F HN 0.153 nan 8.300 nan 0.000 0.475 51 F N 0.395 120.219 119.950 -0.209 0.000 2.293 51 F HA 0.062 4.589 4.527 -0.001 0.000 0.297 51 F C 2.471 178.105 175.800 -0.277 0.000 1.089 51 F CA 0.956 58.775 58.000 -0.301 0.000 1.377 51 F CB -0.945 38.052 39.000 -0.005 0.000 1.051 51 F HN -0.174 nan 8.300 nan 0.000 0.511 52 R N 0.240 120.702 120.500 -0.063 0.000 2.096 52 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 52 R C 1.997 178.183 176.300 -0.190 0.000 1.127 52 R CA 1.187 57.228 56.100 -0.099 0.000 0.968 52 R CB -0.352 29.865 30.300 -0.138 0.000 0.861 52 R HN 0.231 nan 8.270 nan 0.000 0.440 53 E N 0.898 120.881 120.200 -0.362 0.000 2.106 53 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 53 E C 2.122 178.527 176.600 -0.325 0.000 0.984 53 E CA 0.921 57.103 56.400 -0.363 0.000 0.806 53 E CB -0.121 29.292 29.700 -0.478 0.000 0.750 53 E HN 0.346 nan 8.360 nan 0.000 0.458 54 L N 0.473 121.412 121.223 -0.474 0.000 2.141 54 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 54 L C 2.519 179.234 176.870 -0.259 0.000 1.094 54 L CA 0.896 55.404 54.840 -0.553 0.000 0.763 54 L CB -0.481 40.864 42.059 -1.190 0.000 0.908 54 L HN 0.050 nan 8.230 nan 0.000 0.437 55 A N 0.298 123.063 122.820 -0.090 0.000 1.892 55 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 55 A C 2.155 179.785 177.584 0.077 0.000 1.188 55 A CA 1.999 54.111 52.037 0.125 0.000 0.631 55 A CB -0.471 18.629 19.000 0.166 0.000 0.822 55 A HN 0.484 nan 8.150 nan 0.000 0.447 56 E N -0.564 119.640 120.200 0.006 0.000 2.072 56 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 56 E C 2.032 178.642 176.600 0.017 0.000 0.985 56 E CA 1.038 57.445 56.400 0.012 0.000 0.801 56 E CB -0.147 29.539 29.700 -0.024 0.000 0.750 56 E HN 0.508 nan 8.360 nan 0.000 0.452 57 E N 1.035 121.221 120.200 -0.023 0.000 2.085 57 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 57 E C 1.910 178.573 176.600 0.105 0.000 0.994 57 E CA 0.972 57.372 56.400 -0.001 0.000 0.801 57 E CB -0.052 29.610 29.700 -0.063 0.000 0.743 57 E HN 0.100 nan 8.360 nan 0.000 0.453 58 K N 0.281 120.777 120.400 0.160 0.000 2.097 58 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 58 K C 2.067 178.861 176.600 0.323 0.000 1.050 58 K CA 0.651 57.132 56.287 0.323 0.000 0.938 58 K CB -0.428 32.239 32.500 0.279 0.000 0.718 58 K HN 0.131 nan 8.250 nan 0.000 0.442 59 M N 1.821 121.541 119.600 0.200 0.000 2.117 59 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 59 M C 1.574 177.955 176.300 0.135 0.000 1.065 59 M CA 1.681 57.077 55.300 0.160 0.000 1.114 59 M CB -0.189 32.475 32.600 0.107 0.000 1.361 59 M HN 0.120 nan 8.290 nan 0.000 0.408 60 E N -0.733 119.528 120.200 0.101 0.000 2.110 60 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 60 E C 1.977 178.617 176.600 0.067 0.000 0.988 60 E CA 1.115 57.550 56.400 0.059 0.000 0.804 60 E CB -0.574 29.135 29.700 0.015 0.000 0.745 60 E HN 0.737 nan 8.360 nan 0.000 0.458 61 G N 1.217 110.087 108.800 0.117 0.000 2.421 61 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 61 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 61 G C 1.704 176.652 174.900 0.080 0.000 1.171 61 G CA 0.915 46.071 45.100 0.095 0.000 0.775 61 G HN 0.356 nan 8.290 nan 0.000 0.543 62 A N 0.964 123.862 122.820 0.129 0.000 1.883 62 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 62 A C 2.167 179.830 177.584 0.131 0.000 1.186 62 A CA 2.079 54.197 52.037 0.135 0.000 0.624 62 A CB -0.490 18.643 19.000 0.223 0.000 0.822 62 A HN 0.475 nan 8.150 nan 0.000 0.444 63 E N -1.002 119.273 120.200 0.125 0.000 2.077 63 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 63 E C 2.307 178.971 176.600 0.107 0.000 0.989 63 E CA 1.244 57.708 56.400 0.105 0.000 0.800 63 E CB -0.169 29.577 29.700 0.076 0.000 0.746 63 E HN 0.621 nan 8.360 nan 0.000 0.452 64 R N 0.826 121.405 120.500 0.132 0.000 2.081 64 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 64 R C 2.322 178.805 176.300 0.305 0.000 1.131 64 R CA 0.961 57.178 56.100 0.196 0.000 0.960 64 R CB -0.167 30.231 30.300 0.163 0.000 0.856 64 R HN 0.141 nan 8.270 nan 0.000 0.436 65 L N 0.525 121.915 121.223 0.278 0.000 2.042 65 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 65 L C 2.408 179.287 176.870 0.015 0.000 1.076 65 L CA 1.293 56.208 54.840 0.125 0.000 0.749 65 L CB -0.359 41.694 42.059 -0.011 0.000 0.893 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 L N -0.366 120.886 121.223 0.047 0.000 2.093 66 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 66 L C 2.686 179.556 176.870 0.000 0.000 1.085 66 L CA 1.222 56.077 54.840 0.026 0.000 0.755 66 L CB -0.461 41.660 42.059 0.103 0.000 0.904 66 L HN 0.247 nan 8.230 nan 0.000 0.435 67 K N 0.064 120.475 120.400 0.019 0.000 2.057 67 K HA -0.240 4.079 4.320 -0.001 0.000 0.207 67 K C 2.283 178.839 176.600 -0.072 0.000 1.049 67 K CA 1.409 57.692 56.287 -0.007 0.000 0.931 67 K CB -0.078 32.437 32.500 0.025 0.000 0.714 67 K HN 0.143 nan 8.250 nan 0.000 0.440 68 M N 1.146 120.670 119.600 -0.126 0.000 2.132 68 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 68 M C 2.125 178.239 176.300 -0.309 0.000 1.065 68 M CA 1.793 56.909 55.300 -0.307 0.000 1.122 68 M CB -0.437 31.701 32.600 -0.771 0.000 1.365 68 M HN 0.224 nan 8.290 nan 0.000 0.411 69 Q N 1.089 120.759 119.800 -0.218 0.000 2.077 69 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 69 Q C 1.583 177.466 176.000 -0.195 0.000 0.989 69 Q CA 2.512 58.214 55.803 -0.168 0.000 0.853 69 Q CB -0.346 28.345 28.738 -0.078 0.000 0.907 69 Q HN 0.524 nan 8.270 nan 0.000 0.418 70 N N -0.310 118.307 118.700 -0.138 0.000 2.188 70 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 70 N C 1.612 177.027 175.510 -0.159 0.000 1.018 70 N CA 1.212 54.192 53.050 -0.116 0.000 0.858 70 N CB -0.155 38.293 38.487 -0.065 0.000 0.989 70 N HN 0.425 nan 8.380 nan 0.000 0.426 71 Q N 0.012 119.702 119.800 -0.185 0.000 2.135 71 Q HA -0.021 4.318 4.340 -0.001 0.000 0.204 71 Q C 1.349 177.169 176.000 -0.300 0.000 0.981 71 Q CA 0.993 56.674 55.803 -0.204 0.000 0.856 71 Q CB 0.103 28.730 28.738 -0.187 0.000 0.902 71 Q HN 0.190 nan 8.270 nan 0.000 0.425 72 R N -1.090 119.138 120.500 -0.453 0.000 2.276 72 R HA 0.062 4.401 4.340 -0.001 0.000 0.196 72 R C 1.198 177.222 176.300 -0.459 0.000 0.961 72 R CA 0.859 56.568 56.100 -0.652 0.000 1.024 72 R CB 0.372 29.845 30.300 -1.378 0.000 0.940 72 R HN 0.453 nan 8.270 nan 0.000 0.480 73 G N -0.087 108.545 108.800 -0.280 0.000 2.157 73 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.239 73 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.239 73 G C 0.517 175.395 174.900 -0.036 0.000 0.982 73 G CA 0.069 45.092 45.100 -0.128 0.000 0.650 73 G HN 0.607 nan 8.290 nan 0.000 0.527 74 G N -0.957 107.831 108.800 -0.019 0.000 2.588 74 G HA2 0.555 4.515 3.960 -0.001 0.000 0.281 74 G HA3 0.555 4.515 3.960 -0.001 0.000 0.281 74 G C -0.120 174.793 174.900 0.022 0.000 1.236 74 G CA -0.373 44.803 45.100 0.127 0.000 0.969 74 G HN 0.400 nan 8.290 nan 0.000 0.504 75 R N 0.171 120.678 120.500 0.012 0.000 2.409 75 R HA 0.503 4.842 4.340 -0.001 0.000 0.313 75 R C -0.052 176.200 176.300 -0.080 0.000 0.953 75 R CA -0.598 55.485 56.100 -0.029 0.000 0.849 75 R CB 0.885 31.172 30.300 -0.021 0.000 1.171 75 R HN 0.622 nan 8.270 nan 0.000 0.458 76 A N 5.963 128.711 122.820 -0.120 0.000 2.520 76 A HA 0.335 4.654 4.320 -0.001 0.000 0.245 76 A C -0.310 177.059 177.584 -0.358 0.000 1.072 76 A CA 0.133 51.996 52.037 -0.290 0.000 0.761 76 A CB 0.162 18.977 19.000 -0.308 0.000 1.004 76 A HN 0.681 nan 8.150 nan 0.000 0.499 77 L N 2.517 123.462 121.223 -0.463 0.000 2.409 77 L HA 0.542 4.881 4.340 -0.001 0.000 0.272 77 L C -1.237 175.368 176.870 -0.443 0.000 0.980 77 L CA -0.353 54.299 54.840 -0.314 0.000 0.826 77 L CB 1.811 43.789 42.059 -0.136 0.000 1.268 77 L HN 0.676 nan 8.230 nan 0.000 0.407 78 F N 1.449 121.408 119.950 0.015 0.000 2.450 78 F HA 0.546 5.072 4.527 -0.002 0.000 0.332 78 F C 0.366 176.176 175.800 0.017 0.000 1.093 78 F CA -0.573 57.438 58.000 0.018 0.000 1.003 78 F CB 1.636 40.644 39.000 0.014 0.000 1.151 78 F HN 0.351 nan 8.300 nan 0.000 0.474 79 Q N 0.869 120.788 119.800 0.198 0.000 2.378 79 Q HA 0.296 4.635 4.340 -0.001 0.000 0.276 79 Q C -1.062 175.007 176.000 0.114 0.000 1.083 79 Q CA -0.991 54.885 55.803 0.121 0.000 0.856 79 Q CB 1.575 30.360 28.738 0.079 0.000 1.383 79 Q HN 0.514 nan 8.270 nan 0.000 0.458 80 D N 1.069 121.517 120.400 0.080 0.000 2.478 80 D HA 0.066 4.705 4.640 -0.001 0.000 0.234 80 D C -0.190 176.158 176.300 0.080 0.000 1.154 80 D CA 0.569 54.610 54.000 0.068 0.000 0.874 80 D CB 0.608 41.441 40.800 0.055 0.000 1.198 80 D HN 0.215 nan 8.370 nan 0.000 0.455 81 L N 2.292 123.564 121.223 0.081 0.000 2.265 81 L HA 0.172 4.512 4.340 -0.001 0.000 0.289 81 L C 0.833 177.798 176.870 0.157 0.000 1.033 81 L CA -0.754 54.154 54.840 0.112 0.000 0.814 81 L CB 1.045 43.152 42.059 0.080 0.000 1.203 81 L HN 0.296 nan 8.230 nan 0.000 0.423 82 Q N 3.917 123.803 119.800 0.142 0.000 2.373 82 Q HA 0.251 4.590 4.340 -0.001 0.000 0.255 82 Q C -0.465 175.633 176.000 0.164 0.000 0.980 82 Q CA -0.726 55.151 55.803 0.123 0.000 0.882 82 Q CB 1.075 29.856 28.738 0.070 0.000 1.249 82 Q HN 0.529 nan 8.270 nan 0.000 0.438 83 K N 1.572 122.030 120.400 0.097 0.000 2.276 83 K HA 0.304 4.623 4.320 -0.001 0.000 0.259 83 K C -2.361 174.166 176.600 -0.122 0.000 1.001 83 K CA -1.345 54.906 56.287 -0.060 0.000 0.927 83 K CB -0.365 32.090 32.500 -0.075 0.000 0.969 83 K HN 0.331 nan 8.250 nan 0.000 0.490 84 P HA -0.078 nan 4.420 nan 0.000 0.269 84 P C 0.315 177.579 177.300 -0.060 0.000 1.217 84 P CA -0.185 62.874 63.100 -0.068 0.000 0.783 84 P CB 0.699 32.423 31.700 0.041 0.000 0.898 85 S N -0.311 115.386 115.700 -0.005 0.000 2.481 85 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 85 S C 0.467 174.897 174.600 -0.284 0.000 0.996 85 S CA 0.649 58.790 58.200 -0.097 0.000 0.942 85 S CB -0.410 62.774 63.200 -0.028 0.000 0.768 85 S HN 0.532 nan 8.310 nan 0.000 0.520 86 Q N -0.423 119.034 119.800 -0.573 0.000 2.421 86 Q HA 0.420 4.759 4.340 -0.001 0.000 0.280 86 Q C -0.822 174.668 176.000 -0.851 0.000 1.085 86 Q CA -0.769 54.494 55.803 -0.901 0.000 0.807 86 Q CB 1.884 29.686 28.738 -1.560 0.000 1.405 86 Q HN 0.025 nan 8.270 nan 0.000 0.419 87 D N 0.475 120.494 120.400 -0.635 0.000 2.338 87 D HA 0.055 4.694 4.640 -0.001 0.000 0.208 87 D C -0.425 175.584 176.300 -0.485 0.000 0.997 87 D CA 0.952 54.705 54.000 -0.411 0.000 0.880 87 D CB 0.804 41.467 40.800 -0.228 0.000 0.980 87 D HN 0.400 nan 8.370 nan 0.000 0.509 88 E N -0.934 118.830 120.200 -0.728 0.000 2.293 88 E HA 0.277 4.626 4.350 -0.001 0.000 0.270 88 E C -0.510 175.417 176.600 -1.120 0.000 0.879 88 E CA -0.597 55.334 56.400 -0.781 0.000 0.756 88 E CB 1.890 31.395 29.700 -0.324 0.000 1.208 88 E HN 0.020 nan 8.360 nan 0.000 0.428 89 W N 1.555 122.114 121.300 -1.236 0.000 2.846 89 W HA 0.318 4.977 4.660 -0.001 0.000 0.391 89 W C 1.015 177.296 176.519 -0.397 0.000 1.011 89 W CA 0.240 57.142 57.345 -0.739 0.000 1.832 89 W CB 1.039 30.103 29.460 -0.660 0.000 1.151 89 W HN 0.976 nan 8.180 nan 0.000 0.582 90 G N 1.172 109.878 108.800 -0.157 0.000 2.527 90 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.268 90 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.268 90 G C 0.344 175.413 174.900 0.282 0.000 1.175 90 G CA 0.351 45.515 45.100 0.106 0.000 0.962 90 G HN 0.255 nan 8.290 nan 0.000 0.560 91 T N -3.267 111.453 114.554 0.277 0.000 2.897 91 T HA 0.620 4.969 4.350 -0.001 0.000 0.278 91 T C 1.593 176.569 174.700 0.460 0.000 0.981 91 T CA 0.929 63.230 62.100 0.336 0.000 0.973 91 T CB 1.181 70.170 68.868 0.202 0.000 1.092 91 T HN 0.995 nan 8.240 nan 0.000 0.543 92 T N 2.305 117.108 114.554 0.415 0.000 2.665 92 T HA -0.029 4.320 4.350 -0.001 0.000 0.268 92 T C -0.701 174.099 174.700 0.166 0.000 1.035 92 T CA 1.675 63.942 62.100 0.278 0.000 1.151 92 T CB -1.353 67.571 68.868 0.094 0.000 0.862 92 T HN 0.639 nan 8.240 nan 0.000 0.438 93 P HA -0.070 nan 4.420 nan 0.000 0.216 93 P C 0.917 178.290 177.300 0.122 0.000 1.150 93 P CA 1.181 64.314 63.100 0.054 0.000 0.837 93 P CB -0.085 31.626 31.700 0.019 0.000 0.786 94 D N 0.232 120.733 120.400 0.168 0.000 2.104 94 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 94 D C 2.144 178.584 176.300 0.232 0.000 0.994 94 D CA 1.796 55.904 54.000 0.179 0.000 0.830 94 D CB -0.790 40.119 40.800 0.181 0.000 0.959 94 D HN 0.112 nan 8.370 nan 0.000 0.452 95 A N 0.596 123.611 122.820 0.325 0.000 1.898 95 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 95 A C 2.169 179.942 177.584 0.315 0.000 1.181 95 A CA 1.635 53.871 52.037 0.331 0.000 0.620 95 A CB -0.509 18.844 19.000 0.590 0.000 0.819 95 A HN 0.132 nan 8.150 nan 0.000 0.442 96 M N -0.028 119.774 119.600 0.336 0.000 2.159 96 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 96 M C 1.819 178.247 176.300 0.212 0.000 1.063 96 M CA 1.737 57.218 55.300 0.302 0.000 1.110 96 M CB -0.404 32.285 32.600 0.150 0.000 1.374 96 M HN 0.386 nan 8.290 nan 0.000 0.411 97 K N -0.689 119.804 120.400 0.154 0.000 2.057 97 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 97 K C 1.988 178.659 176.600 0.119 0.000 1.049 97 K CA 1.425 57.782 56.287 0.117 0.000 0.931 97 K CB -0.442 32.114 32.500 0.093 0.000 0.714 97 K HN 0.422 nan 8.250 nan 0.000 0.440 98 A N 1.526 124.425 122.820 0.132 0.000 1.902 98 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 98 A C 2.378 179.995 177.584 0.055 0.000 1.181 98 A CA 1.852 53.950 52.037 0.102 0.000 0.623 98 A CB -0.739 18.354 19.000 0.155 0.000 0.818 98 A HN 0.338 nan 8.150 nan 0.000 0.443 99 A N -0.112 122.776 122.820 0.113 0.000 1.908 99 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 99 A C 2.123 179.824 177.584 0.195 0.000 1.181 99 A CA 1.630 53.801 52.037 0.225 0.000 0.627 99 A CB -0.583 18.754 19.000 0.562 0.000 0.818 99 A HN 0.511 nan 8.150 nan 0.000 0.445 100 I N -0.620 120.049 120.570 0.166 0.000 2.252 100 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 100 I C 2.335 178.500 176.117 0.080 0.000 1.102 100 I CA 0.870 62.243 61.300 0.122 0.000 1.385 100 I CB -0.276 37.785 38.000 0.101 0.000 1.064 100 I HN 0.150 nan 8.210 nan 0.000 0.414 101 V N 0.909 120.863 119.914 0.067 0.000 2.282 101 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 101 V C 2.441 178.550 176.094 0.024 0.000 1.057 101 V CA 1.968 64.293 62.300 0.042 0.000 1.032 101 V CB -0.659 31.188 31.823 0.041 0.000 0.645 101 V HN 0.383 nan 8.190 nan 0.000 0.447 102 L N 0.163 121.390 121.223 0.008 0.000 2.017 102 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 102 L C 2.470 179.333 176.870 -0.012 0.000 1.073 102 L CA 1.958 56.775 54.840 -0.039 0.000 0.745 102 L CB -0.865 41.108 42.059 -0.144 0.000 0.894 102 L HN 0.282 nan 8.230 nan 0.000 0.432 103 E N 0.024 120.252 120.200 0.046 0.000 2.106 103 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 103 E C 2.202 178.826 176.600 0.039 0.000 0.984 103 E CA 1.031 57.464 56.400 0.054 0.000 0.806 103 E CB -0.178 29.583 29.700 0.100 0.000 0.750 103 E HN 0.564 nan 8.360 nan 0.000 0.458 104 K N 0.831 121.256 120.400 0.040 0.000 2.147 104 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 104 K C 2.361 178.978 176.600 0.028 0.000 1.049 104 K CA 1.398 57.706 56.287 0.036 0.000 0.936 104 K CB -0.098 32.422 32.500 0.034 0.000 0.722 104 K HN 0.088 nan 8.250 nan 0.000 0.446 105 S N 1.154 116.863 115.700 0.016 0.000 2.368 105 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 105 S C 2.030 176.636 174.600 0.009 0.000 1.029 105 S CA 0.770 58.976 58.200 0.009 0.000 0.988 105 S CB -0.495 62.703 63.200 -0.003 0.000 0.838 105 S HN 0.186 nan 8.310 nan 0.000 0.462 106 L N 1.862 123.077 121.223 -0.014 0.000 2.046 106 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 106 L C 2.977 179.888 176.870 0.068 0.000 1.077 106 L CA 1.677 56.505 54.840 -0.020 0.000 0.747 106 L CB -0.839 41.125 42.059 -0.157 0.000 0.896 106 L HN 0.536 nan 8.230 nan 0.000 0.432 107 N N -0.273 118.467 118.700 0.067 0.000 2.120 107 N HA -0.260 4.479 4.740 -0.001 0.000 0.188 107 N C 1.979 177.531 175.510 0.070 0.000 1.024 107 N CA 1.057 54.158 53.050 0.085 0.000 0.852 107 N CB 0.171 38.698 38.487 0.066 0.000 1.003 107 N HN 0.222 nan 8.380 nan 0.000 0.424 108 Q N 0.964 120.795 119.800 0.052 0.000 2.124 108 Q HA 0.010 4.349 4.340 -0.001 0.000 0.202 108 Q C 1.802 177.835 176.000 0.055 0.000 0.977 108 Q CA 1.728 57.558 55.803 0.046 0.000 0.850 108 Q CB -0.435 28.323 28.738 0.034 0.000 0.901 108 Q HN 0.422 nan 8.270 nan 0.000 0.429 109 A N -0.010 122.848 122.820 0.063 0.000 1.933 109 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 109 A C 2.083 179.718 177.584 0.085 0.000 1.175 109 A CA 1.389 53.468 52.037 0.071 0.000 0.628 109 A CB -0.739 18.310 19.000 0.082 0.000 0.814 109 A HN 0.446 nan 8.150 nan 0.000 0.444 110 L N -0.707 120.580 121.223 0.107 0.000 2.046 110 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 110 L C 2.564 179.501 176.870 0.111 0.000 1.077 110 L CA 1.053 55.958 54.840 0.108 0.000 0.747 110 L CB -0.544 41.600 42.059 0.142 0.000 0.896 110 L HN 0.371 nan 8.230 nan 0.000 0.432 111 L N -0.584 120.692 121.223 0.088 0.000 2.056 111 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 111 L C 2.284 179.214 176.870 0.099 0.000 1.078 111 L CA 1.065 55.952 54.840 0.078 0.000 0.749 111 L CB -0.652 41.432 42.059 0.041 0.000 0.901 111 L HN 0.279 nan 8.230 nan 0.000 0.433 112 D N 0.073 120.518 120.400 0.075 0.000 2.123 112 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 112 D C 2.049 178.388 176.300 0.066 0.000 0.992 112 D CA 1.105 55.142 54.000 0.062 0.000 0.833 112 D CB -0.176 40.651 40.800 0.044 0.000 0.954 112 D HN 0.123 nan 8.370 nan 0.000 0.455 113 L N 0.502 121.768 121.223 0.071 0.000 2.093 113 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 113 L C 2.162 179.075 176.870 0.072 0.000 1.085 113 L CA 1.732 56.604 54.840 0.054 0.000 0.755 113 L CB -0.705 41.381 42.059 0.044 0.000 0.904 113 L HN 0.150 nan 8.230 nan 0.000 0.435 114 H N -0.350 118.740 119.070 0.033 0.000 2.353 114 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 114 H C 1.935 177.281 175.328 0.030 0.000 1.090 114 H CA 1.589 57.660 56.048 0.039 0.000 1.327 114 H CB 0.240 30.027 29.762 0.043 0.000 1.383 114 H HN 0.465 nan 8.280 nan 0.000 0.508 115 A N 1.030 123.950 122.820 0.166 0.000 1.902 115 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 115 A C 2.551 180.152 177.584 0.028 0.000 1.181 115 A CA 1.342 53.440 52.037 0.102 0.000 0.623 115 A CB -0.788 18.263 19.000 0.084 0.000 0.818 115 A HN 0.413 nan 8.150 nan 0.000 0.443 116 L N 0.148 121.379 121.223 0.012 0.000 2.017 116 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 116 L C 2.382 179.228 176.870 -0.041 0.000 1.073 116 L CA 2.409 57.239 54.840 -0.016 0.000 0.745 116 L CB -1.087 40.959 42.059 -0.021 0.000 0.894 116 L HN 0.286 nan 8.230 nan 0.000 0.432 117 G N -1.751 107.010 108.800 -0.065 0.000 2.418 117 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 117 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 117 G C 1.709 176.553 174.900 -0.093 0.000 1.158 117 G CA 0.955 46.002 45.100 -0.088 0.000 0.771 117 G HN 0.488 nan 8.290 nan 0.000 0.545 118 S N 0.738 116.371 115.700 -0.111 0.000 2.368 118 S HA 0.046 4.515 4.470 -0.001 0.000 0.225 118 S C 2.751 177.338 174.600 -0.022 0.000 1.030 118 S CA 1.595 59.759 58.200 -0.060 0.000 0.999 118 S CB -0.487 62.705 63.200 -0.014 0.000 0.844 118 S HN 0.552 nan 8.310 nan 0.000 0.459 119 A N 0.901 123.711 122.820 -0.016 0.000 1.940 119 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 119 A C 2.057 179.631 177.584 -0.017 0.000 1.176 119 A CA 1.372 53.403 52.037 -0.011 0.000 0.631 119 A CB -0.491 18.503 19.000 -0.010 0.000 0.814 119 A HN 0.597 nan 8.150 nan 0.000 0.446 120 Q N -1.339 118.445 119.800 -0.027 0.000 2.365 120 Q HA 0.340 4.679 4.340 -0.001 0.000 0.203 120 Q C 0.668 176.658 176.000 -0.017 0.000 0.929 120 Q CA 0.593 56.378 55.803 -0.029 0.000 0.948 120 Q CB -0.315 28.394 28.738 -0.047 0.000 1.043 120 Q HN 0.901 nan 8.270 nan 0.000 0.505 121 A N 2.330 125.142 122.820 -0.013 0.000 2.466 121 A HA -0.185 4.134 4.320 -0.001 0.000 0.295 121 A C -0.219 177.369 177.584 0.007 0.000 1.465 121 A CA 0.960 52.995 52.037 -0.003 0.000 0.744 121 A CB -1.554 17.448 19.000 0.003 0.000 1.098 121 A HN 0.257 nan 8.150 nan 0.000 0.402 122 D N 0.329 120.731 120.400 0.003 0.000 2.460 122 D HA 0.376 5.015 4.640 -0.001 0.000 0.268 122 D C -0.979 175.345 176.300 0.039 0.000 1.153 122 D CA -1.498 52.525 54.000 0.037 0.000 0.929 122 D CB 0.833 41.660 40.800 0.045 0.000 1.015 122 D HN 0.275 nan 8.370 nan 0.000 0.502 123 P HA -0.139 nan 4.420 nan 0.000 0.223 123 P C 1.369 178.716 177.300 0.079 0.000 1.151 123 P CA 0.643 63.770 63.100 0.046 0.000 0.787 123 P CB 0.314 32.044 31.700 0.051 0.000 0.788 124 H N 0.474 119.569 119.070 0.043 0.000 2.321 124 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 124 H C 1.909 177.302 175.328 0.107 0.000 1.087 124 H CA 1.140 57.226 56.048 0.065 0.000 1.319 124 H CB -0.492 29.288 29.762 0.030 0.000 1.379 124 H HN -0.049 nan 8.280 nan 0.000 0.501 125 L N 0.784 122.112 121.223 0.174 0.000 2.012 125 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 125 L C 2.860 179.794 176.870 0.107 0.000 1.073 125 L CA 1.696 56.626 54.840 0.150 0.000 0.748 125 L CB -1.066 41.066 42.059 0.122 0.000 0.891 125 L HN 0.329 nan 8.230 nan 0.000 0.431 126 C N -0.240 119.050 119.300 -0.016 0.000 2.413 126 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 126 C C 2.522 177.576 174.990 0.107 0.000 1.236 126 C CA 1.154 60.111 59.018 -0.102 0.000 1.735 126 C CB -1.172 26.412 27.740 -0.260 0.000 2.031 126 C HN 0.751 nan 8.230 nan 0.000 0.474 127 D N -0.347 120.087 120.400 0.057 0.000 2.097 127 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 127 D C 1.898 178.233 176.300 0.058 0.000 0.989 127 D CA 1.273 55.294 54.000 0.034 0.000 0.827 127 D CB -0.354 40.428 40.800 -0.030 0.000 0.966 127 D HN 0.459 nan 8.370 nan 0.000 0.456 128 F N 0.752 120.650 119.950 -0.087 0.000 2.091 128 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 128 F C 1.881 177.826 175.800 0.242 0.000 1.103 128 F CA 1.454 59.494 58.000 0.065 0.000 1.228 128 F CB -0.274 38.722 39.000 -0.007 0.000 0.984 128 F HN 0.032 nan 8.300 nan 0.000 0.477 129 L N -0.201 121.147 121.223 0.209 0.000 2.109 129 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 129 L C 2.375 179.332 176.870 0.145 0.000 1.086 129 L CA 1.539 56.488 54.840 0.182 0.000 0.760 129 L CB -0.733 41.480 42.059 0.256 0.000 0.910 129 L HN 0.181 nan 8.230 nan 0.000 0.437 130 E N -0.342 119.924 120.200 0.110 0.000 2.072 130 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 130 E C 2.321 178.881 176.600 -0.067 0.000 0.985 130 E CA 1.340 57.763 56.400 0.037 0.000 0.801 130 E CB 0.022 29.753 29.700 0.053 0.000 0.750 130 E HN 0.308 nan 8.360 nan 0.000 0.452 131 S N -0.142 115.459 115.700 -0.165 0.000 2.383 131 S HA -0.088 4.381 4.470 -0.001 0.000 0.227 131 S C 1.426 175.632 174.600 -0.656 0.000 1.026 131 S CA 0.846 58.799 58.200 -0.412 0.000 0.981 131 S CB -0.068 62.801 63.200 -0.551 0.000 0.818 131 S HN 0.356 nan 8.310 nan 0.000 0.472 132 H N -2.083 116.847 119.070 -0.234 0.000 2.986 132 H HA 0.345 4.900 4.556 -0.002 0.000 0.267 132 H C 0.504 175.447 175.328 -0.641 0.000 1.072 132 H CA 0.181 55.962 56.048 -0.446 0.000 1.202 132 H CB 0.416 29.783 29.762 -0.658 0.000 1.535 132 H HN 0.386 nan 8.280 nan 0.000 0.522 133 F N -0.514 119.382 119.950 -0.091 0.000 2.334 133 F HA 0.138 4.664 4.527 -0.001 0.000 0.269 133 F C 2.118 177.924 175.800 0.010 0.000 0.879 133 F CA -0.036 57.953 58.000 -0.018 0.000 1.102 133 F CB 0.021 39.011 39.000 -0.017 0.000 1.032 133 F HN -0.141 nan 8.300 nan 0.000 0.782 134 L N 0.208 121.534 121.223 0.172 0.000 2.046 134 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 134 L C 1.861 178.752 176.870 0.035 0.000 1.077 134 L CA 1.861 56.755 54.840 0.091 0.000 0.747 134 L CB -0.480 41.600 42.059 0.035 0.000 0.896 134 L HN 0.147 nan 8.230 nan 0.000 0.432 135 D N -0.058 120.339 120.400 -0.005 0.000 2.149 135 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 135 D C 2.092 178.380 176.300 -0.019 0.000 0.972 135 D CA 0.910 54.896 54.000 -0.023 0.000 0.835 135 D CB 0.179 40.951 40.800 -0.048 0.000 0.966 135 D HN 0.250 nan 8.370 nan 0.000 0.476 136 E N 0.101 120.285 120.200 -0.028 0.000 2.085 136 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 136 E C 1.971 178.579 176.600 0.014 0.000 0.994 136 E CA 0.853 57.237 56.400 -0.026 0.000 0.801 136 E CB 0.005 29.666 29.700 -0.065 0.000 0.743 136 E HN 0.350 nan 8.360 nan 0.000 0.453 137 E N 0.476 120.709 120.200 0.056 0.000 2.051 137 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 137 E C 2.348 178.973 176.600 0.041 0.000 0.991 137 E CA 0.611 57.054 56.400 0.073 0.000 0.799 137 E CB -0.326 29.443 29.700 0.114 0.000 0.748 137 E HN 0.102 nan 8.360 nan 0.000 0.449 138 V N 1.719 121.649 119.914 0.027 0.000 2.343 138 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 138 V C 2.300 178.395 176.094 0.002 0.000 1.051 138 V CA 1.799 64.106 62.300 0.012 0.000 1.036 138 V CB -0.342 31.482 31.823 0.002 0.000 0.654 138 V HN 0.235 nan 8.190 nan 0.000 0.451 139 K N -0.530 119.866 120.400 -0.006 0.000 2.057 139 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 139 K C 2.086 178.677 176.600 -0.015 0.000 1.049 139 K CA 1.590 57.867 56.287 -0.016 0.000 0.931 139 K CB -0.378 32.108 32.500 -0.024 0.000 0.714 139 K HN 0.296 nan 8.250 nan 0.000 0.440 140 L N 1.437 122.659 121.223 -0.002 0.000 2.056 140 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 140 L C 1.908 178.792 176.870 0.022 0.000 1.078 140 L CA 1.453 56.296 54.840 0.006 0.000 0.749 140 L CB -0.193 41.871 42.059 0.008 0.000 0.901 140 L HN 0.122 nan 8.230 nan 0.000 0.433 141 I N -0.397 120.191 120.570 0.030 0.000 2.286 141 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 141 I C 2.456 178.580 176.117 0.011 0.000 1.115 141 I CA 1.309 62.631 61.300 0.037 0.000 1.392 141 I CB -0.384 37.640 38.000 0.039 0.000 1.065 141 I HN 0.261 nan 8.210 nan 0.000 0.418 142 K N 1.836 122.232 120.400 -0.007 0.000 2.026 142 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 142 K C 2.050 178.612 176.600 -0.063 0.000 1.048 142 K CA 1.696 57.967 56.287 -0.026 0.000 0.929 142 K CB -0.278 32.207 32.500 -0.026 0.000 0.713 142 K HN 0.110 nan 8.250 nan 0.000 0.439 143 K N -0.120 120.225 120.400 -0.091 0.000 2.032 143 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 143 K C 2.081 178.490 176.600 -0.318 0.000 1.048 143 K CA 1.903 58.054 56.287 -0.226 0.000 0.927 143 K CB -0.135 32.254 32.500 -0.185 0.000 0.712 143 K HN 0.185 nan 8.250 nan 0.000 0.441 144 M N -0.230 119.313 119.600 -0.094 0.000 2.159 144 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 144 M C 2.259 178.569 176.300 0.017 0.000 1.063 144 M CA 1.694 57.007 55.300 0.021 0.000 1.110 144 M CB -0.374 32.316 32.600 0.149 0.000 1.374 144 M HN 0.392 nan 8.290 nan 0.000 0.411 145 G N 0.310 109.109 108.800 -0.002 0.000 2.418 145 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 145 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 145 G C 1.017 175.915 174.900 -0.004 0.000 1.158 145 G CA 1.030 46.133 45.100 0.005 0.000 0.771 145 G HN 0.335 nan 8.290 nan 0.000 0.545 146 D N 0.269 120.649 120.400 -0.034 0.000 2.104 146 D HA -0.097 4.542 4.640 -0.001 0.000 0.194 146 D C 2.234 178.582 176.300 0.079 0.000 0.994 146 D CA 0.974 54.970 54.000 -0.007 0.000 0.830 146 D CB -0.419 40.352 40.800 -0.048 0.000 0.959 146 D HN 0.263 nan 8.370 nan 0.000 0.452 147 H N 0.422 119.495 119.070 0.006 0.000 2.321 147 H HA -0.019 4.536 4.556 -0.002 0.000 0.300 147 H C 2.349 177.552 175.328 -0.208 0.000 1.087 147 H CA 0.387 56.429 56.048 -0.011 0.000 1.319 147 H CB -0.743 29.009 29.762 -0.016 0.000 1.379 147 H HN 0.125 nan 8.280 nan 0.000 0.501 148 L N 0.152 121.376 121.223 0.001 0.000 2.042 148 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 148 L C 2.145 178.958 176.870 -0.094 0.000 1.076 148 L CA 1.689 56.486 54.840 -0.072 0.000 0.749 148 L CB -0.419 41.636 42.059 -0.006 0.000 0.893 148 L HN 0.290 nan 8.230 nan 0.000 0.432 149 T N -0.243 114.284 114.554 -0.044 0.000 2.684 149 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 149 T C 1.685 176.351 174.700 -0.057 0.000 1.036 149 T CA 1.517 63.596 62.100 -0.035 0.000 1.148 149 T CB -0.233 68.631 68.868 -0.007 0.000 0.863 149 T HN 0.387 nan 8.240 nan 0.000 0.436 150 N N 0.862 119.526 118.700 -0.060 0.000 2.106 150 N HA 0.009 4.748 4.740 -0.001 0.000 0.188 150 N C 1.975 177.356 175.510 -0.216 0.000 1.029 150 N CA 1.068 54.081 53.050 -0.061 0.000 0.848 150 N CB -0.273 38.277 38.487 0.105 0.000 1.007 150 N HN 0.382 nan 8.380 nan 0.000 0.423 151 I N 1.743 122.012 120.570 -0.502 0.000 2.179 151 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 151 I C 2.397 178.379 176.117 -0.225 0.000 1.088 151 I CA 1.161 62.133 61.300 -0.545 0.000 1.357 151 I CB -0.300 37.280 38.000 -0.700 0.000 1.051 151 I HN 0.114 nan 8.210 nan 0.000 0.409 152 Q N 0.554 120.259 119.800 -0.158 0.000 2.084 152 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 152 Q C 2.340 178.310 176.000 -0.050 0.000 0.978 152 Q CA 1.755 57.512 55.803 -0.077 0.000 0.844 152 Q CB -0.339 28.368 28.738 -0.052 0.000 0.898 152 Q HN 0.550 nan 8.270 nan 0.000 0.426 153 R N 0.643 121.113 120.500 -0.049 0.000 2.096 153 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 153 R C 1.923 178.214 176.300 -0.014 0.000 1.127 153 R CA 1.323 57.409 56.100 -0.022 0.000 0.968 153 R CB -0.411 29.882 30.300 -0.012 0.000 0.861 153 R HN 0.212 nan 8.270 nan 0.000 0.440 154 L N 1.456 122.664 121.223 -0.025 0.000 2.095 154 L HA -0.054 4.285 4.340 -0.001 0.000 0.204 154 L C 2.495 179.367 176.870 0.005 0.000 1.080 154 L CA 0.883 55.723 54.840 0.000 0.000 0.759 154 L CB -0.086 41.980 42.059 0.011 0.000 0.914 154 L HN 0.220 nan 8.230 nan 0.000 0.439 155 V N -3.929 115.978 119.914 -0.012 0.000 3.306 155 V HA 0.158 4.277 4.120 -0.001 0.000 0.264 155 V C 2.052 178.150 176.094 0.008 0.000 1.149 155 V CA 1.091 63.394 62.300 0.005 0.000 1.143 155 V CB -0.833 30.992 31.823 0.004 0.000 0.767 155 V HN 0.314 nan 8.190 nan 0.000 0.476 156 G N 0.451 109.251 108.800 0.001 0.000 2.421 156 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.217 156 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.217 156 G C 1.590 176.496 174.900 0.009 0.000 1.143 156 G CA 1.036 46.139 45.100 0.004 0.000 0.784 156 G HN 0.530 nan 8.290 nan 0.000 0.541 157 S N -0.315 115.391 115.700 0.011 0.000 2.335 157 S HA 0.073 4.542 4.470 -0.001 0.000 0.216 157 S C 0.884 175.495 174.600 0.018 0.000 1.032 157 S CA 0.802 59.011 58.200 0.015 0.000 1.000 157 S CB -0.015 63.196 63.200 0.018 0.000 0.928 157 S HN 0.445 nan 8.310 nan 0.000 0.434 158 Q N -1.647 118.167 119.800 0.024 0.000 2.444 158 Q HA 0.480 4.819 4.340 -0.001 0.000 0.239 158 Q C 0.033 176.054 176.000 0.036 0.000 0.853 158 Q CA -0.150 55.669 55.803 0.027 0.000 0.856 158 Q CB 1.699 30.454 28.738 0.028 0.000 1.413 158 Q HN 0.288 nan 8.270 nan 0.000 0.437 159 A N 2.071 124.912 122.820 0.036 0.000 1.877 159 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 159 A C 1.712 179.333 177.584 0.062 0.000 1.186 159 A CA 2.129 54.193 52.037 0.045 0.000 0.620 159 A CB -0.703 18.323 19.000 0.043 0.000 0.822 159 A HN 0.839 nan 8.150 nan 0.000 0.443 160 G N -0.188 108.646 108.800 0.058 0.000 2.404 160 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.215 160 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.215 160 G C 1.517 176.473 174.900 0.093 0.000 1.174 160 G CA 1.214 46.356 45.100 0.069 0.000 0.780 160 G HN 0.553 nan 8.290 nan 0.000 0.537 161 L N 1.613 122.881 121.223 0.075 0.000 2.017 161 L HA 0.144 4.483 4.340 -0.001 0.000 0.208 161 L C 2.729 179.685 176.870 0.144 0.000 1.073 161 L CA 2.553 57.453 54.840 0.101 0.000 0.745 161 L CB -1.036 41.062 42.059 0.064 0.000 0.894 161 L HN 0.153 nan 8.230 nan 0.000 0.432 162 G N -1.224 107.637 108.800 0.102 0.000 2.418 162 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 162 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 162 G C 1.498 176.471 174.900 0.122 0.000 1.158 162 G CA 0.767 45.924 45.100 0.095 0.000 0.771 162 G HN 0.548 nan 8.290 nan 0.000 0.545 163 E N -0.761 119.515 120.200 0.127 0.000 2.058 163 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 163 E C 2.055 178.769 176.600 0.190 0.000 0.997 163 E CA 1.030 57.522 56.400 0.152 0.000 0.801 163 E CB -0.311 29.482 29.700 0.155 0.000 0.746 163 E HN 0.507 nan 8.360 nan 0.000 0.450 164 Y N 0.916 121.258 120.300 0.071 0.000 2.128 164 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 164 Y C 1.901 177.822 175.900 0.035 0.000 1.154 164 Y CA 1.737 59.865 58.100 0.048 0.000 1.149 164 Y CB -0.280 38.200 38.460 0.033 0.000 0.976 164 Y HN 0.043 nan 8.280 nan 0.000 0.505 165 L N -1.363 119.904 121.223 0.073 0.000 2.141 165 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 165 L C 2.293 179.115 176.870 -0.079 0.000 1.094 165 L CA 1.286 56.100 54.840 -0.043 0.000 0.763 165 L CB -0.649 41.452 42.059 0.070 0.000 0.908 165 L HN 0.279 nan 8.230 nan 0.000 0.437 166 F N 0.873 120.742 119.950 -0.135 0.000 2.113 166 F HA -0.216 4.311 4.527 -0.001 0.000 0.297 166 F C 2.644 178.301 175.800 -0.238 0.000 1.103 166 F CA 1.687 59.583 58.000 -0.174 0.000 1.248 166 F CB -0.172 38.732 39.000 -0.159 0.000 0.999 166 F HN 0.054 nan 8.300 nan 0.000 0.475 167 E N 0.362 120.433 120.200 -0.216 0.000 2.110 167 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 167 E C 2.250 178.618 176.600 -0.387 0.000 0.988 167 E CA 0.972 57.184 56.400 -0.313 0.000 0.804 167 E CB -0.068 29.542 29.700 -0.149 0.000 0.745 167 E HN 0.307 nan 8.360 nan 0.000 0.458 168 R N -0.167 120.076 120.500 -0.429 0.000 2.093 168 R HA 0.070 4.409 4.340 -0.001 0.000 0.224 168 R C 2.412 178.521 176.300 -0.319 0.000 1.101 168 R CA 0.593 56.448 56.100 -0.409 0.000 0.979 168 R CB -0.203 29.769 30.300 -0.547 0.000 0.877 168 R HN 0.286 nan 8.270 nan 0.000 0.441 169 L N -0.874 120.159 121.223 -0.318 0.000 2.609 169 L HA 0.132 4.471 4.340 -0.001 0.000 0.230 169 L C 1.517 178.210 176.870 -0.294 0.000 1.087 169 L CA 0.458 55.150 54.840 -0.246 0.000 0.874 169 L CB 0.256 42.217 42.059 -0.164 0.000 1.114 169 L HN 0.045 nan 8.230 nan 0.000 0.488 170 T N -0.273 113.985 114.554 -0.494 0.000 3.071 170 T HA 0.259 4.608 4.350 -0.001 0.000 0.239 170 T C 0.942 175.299 174.700 -0.571 0.000 0.997 170 T CA 0.148 61.899 62.100 -0.581 0.000 1.134 170 T CB 0.315 68.603 68.868 -0.968 0.000 0.928 170 T HN -0.082 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.802 121.223 -0.702 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.542 54.840 -0.496 0.000 0.813 171 L CB 0.000 41.730 42.059 -0.548 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502