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 3noz_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALCGVCHF DATA SEQUENCE FHELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 S N -0.557 115.136 115.700 -0.010 0.000 2.546 2 S HA 0.535 5.004 4.470 -0.002 0.000 0.274 2 S C -0.712 173.877 174.600 -0.019 0.000 1.121 2 S CA -0.513 57.677 58.200 -0.018 0.000 0.887 2 S CB 1.935 65.123 63.200 -0.021 0.000 1.094 2 S HN 0.729 nan 8.310 nan 0.000 0.474 3 Q N 2.540 122.326 119.800 -0.024 0.000 2.219 3 Q HA 0.342 4.681 4.340 -0.002 0.000 0.209 3 Q C 1.095 177.076 176.000 -0.031 0.000 0.854 3 Q CA 0.120 55.910 55.803 -0.023 0.000 0.960 3 Q CB 0.239 28.964 28.738 -0.020 0.000 1.116 3 Q HN 0.834 nan 8.270 nan 0.000 0.500 4 I N -4.229 116.316 120.570 -0.042 0.000 4.456 4 I HA 0.291 4.460 4.170 -0.002 0.000 0.329 4 I C 0.638 176.715 176.117 -0.067 0.000 1.313 4 I CA -0.528 60.737 61.300 -0.058 0.000 1.205 4 I CB 0.460 38.413 38.000 -0.078 0.000 1.179 4 I HN -0.152 nan 8.210 nan 0.000 0.419 5 R N 3.151 123.620 120.500 -0.050 0.000 2.484 5 R HA 0.158 4.497 4.340 -0.002 0.000 0.293 5 R C -0.501 175.790 176.300 -0.015 0.000 1.023 5 R CA 0.514 56.593 56.100 -0.035 0.000 1.037 5 R CB 0.360 30.667 30.300 0.012 0.000 0.951 5 R HN 0.510 nan 8.270 nan 0.000 0.418 6 Q N 3.782 123.574 119.800 -0.014 0.000 2.280 6 Q HA 0.056 4.395 4.340 -0.002 0.000 0.259 6 Q C -0.952 175.066 176.000 0.031 0.000 0.964 6 Q CA -0.390 55.413 55.803 -0.001 0.000 0.844 6 Q CB 1.135 29.856 28.738 -0.028 0.000 1.334 6 Q HN 0.928 nan 8.270 nan 0.000 0.423 7 N N 3.051 121.778 118.700 0.045 0.000 2.747 7 N HA -0.262 4.477 4.740 -0.002 0.000 0.249 7 N C -1.783 173.801 175.510 0.123 0.000 1.107 7 N CA 0.475 53.559 53.050 0.056 0.000 0.707 7 N CB -0.338 38.173 38.487 0.040 0.000 1.054 7 N HN 0.560 nan 8.380 nan 0.000 0.555 8 Y N 1.591 121.863 120.300 -0.046 0.000 2.447 8 Y HA 0.347 4.897 4.550 -0.001 0.000 0.325 8 Y C 0.157 176.029 175.900 -0.048 0.000 0.976 8 Y CA -0.536 57.532 58.100 -0.053 0.000 1.280 8 Y CB 0.544 38.961 38.460 -0.070 0.000 1.104 8 Y HN 0.194 nan 8.280 nan 0.000 0.486 9 S N 1.420 116.943 115.700 -0.294 0.000 2.585 9 S HA 0.067 4.536 4.470 -0.002 0.000 0.273 9 S C 1.337 175.735 174.600 -0.337 0.000 1.339 9 S CA 0.066 58.120 58.200 -0.243 0.000 1.028 9 S CB 1.169 64.260 63.200 -0.181 0.000 0.906 9 S HN 0.784 nan 8.310 nan 0.000 0.528 10 T N -0.554 113.883 114.554 -0.194 0.000 2.833 10 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 10 T C 1.221 175.813 174.700 -0.181 0.000 1.054 10 T CA 1.419 63.418 62.100 -0.168 0.000 1.135 10 T CB -0.660 68.151 68.868 -0.095 0.000 0.869 10 T HN 0.687 nan 8.240 nan 0.000 0.466 11 E N 0.975 121.075 120.200 -0.167 0.000 2.051 11 E HA -0.016 4.333 4.350 -0.002 0.000 0.192 11 E C 2.393 178.886 176.600 -0.178 0.000 0.991 11 E CA 0.966 57.282 56.400 -0.139 0.000 0.799 11 E CB -0.638 28.998 29.700 -0.107 0.000 0.748 11 E HN 0.357 nan 8.360 nan 0.000 0.449 12 V N 1.015 120.766 119.914 -0.271 0.000 2.307 12 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 12 V C 2.367 178.254 176.094 -0.345 0.000 1.045 12 V CA 2.020 64.134 62.300 -0.310 0.000 1.024 12 V CB -0.456 31.129 31.823 -0.397 0.000 0.651 12 V HN 0.329 nan 8.190 nan 0.000 0.449 13 E N 0.459 120.353 120.200 -0.510 0.000 2.070 13 E HA -0.289 4.060 4.350 -0.002 0.000 0.197 13 E C 2.188 178.709 176.600 -0.131 0.000 1.004 13 E CA 1.764 57.998 56.400 -0.277 0.000 0.805 13 E CB -0.242 29.332 29.700 -0.210 0.000 0.744 13 E HN 0.561 nan 8.360 nan 0.000 0.451 14 A N 1.068 123.810 122.820 -0.131 0.000 1.898 14 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 14 A C 2.410 179.952 177.584 -0.070 0.000 1.181 14 A CA 1.776 53.762 52.037 -0.086 0.000 0.620 14 A CB -0.765 18.190 19.000 -0.074 0.000 0.819 14 A HN 0.437 nan 8.150 nan 0.000 0.442 15 A N -0.566 122.208 122.820 -0.076 0.000 1.933 15 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 15 A C 2.216 179.777 177.584 -0.039 0.000 1.175 15 A CA 1.761 53.769 52.037 -0.049 0.000 0.628 15 A CB -0.868 18.101 19.000 -0.052 0.000 0.814 15 A HN 0.371 nan 8.150 nan 0.000 0.444 16 V N 0.637 120.518 119.914 -0.055 0.000 2.343 16 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 16 V C 2.175 178.239 176.094 -0.050 0.000 1.051 16 V CA 2.315 64.587 62.300 -0.047 0.000 1.036 16 V CB -1.140 30.668 31.823 -0.026 0.000 0.654 16 V HN 0.662 nan 8.190 nan 0.000 0.451 17 N N -0.177 118.483 118.700 -0.068 0.000 2.120 17 N HA -0.230 4.509 4.740 -0.002 0.000 0.188 17 N C 2.051 177.535 175.510 -0.043 0.000 1.024 17 N CA 1.359 54.351 53.050 -0.097 0.000 0.852 17 N CB -0.234 38.179 38.487 -0.123 0.000 1.003 17 N HN 0.402 nan 8.380 nan 0.000 0.424 18 R N 0.868 121.359 120.500 -0.016 0.000 2.081 18 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 18 R C 2.084 178.423 176.300 0.065 0.000 1.131 18 R CA 0.998 57.111 56.100 0.022 0.000 0.960 18 R CB -0.288 30.021 30.300 0.016 0.000 0.856 18 R HN 0.169 nan 8.270 nan 0.000 0.436 19 L N 0.677 121.939 121.223 0.065 0.000 2.093 19 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 19 L C 2.127 179.123 176.870 0.209 0.000 1.085 19 L CA 1.340 56.265 54.840 0.141 0.000 0.755 19 L CB -0.279 41.828 42.059 0.080 0.000 0.904 19 L HN 0.026 nan 8.230 nan 0.000 0.435 20 V N 0.029 120.008 119.914 0.109 0.000 2.287 20 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 20 V C 2.383 178.604 176.094 0.213 0.000 1.053 20 V CA 2.133 64.520 62.300 0.144 0.000 1.027 20 V CB -0.937 30.917 31.823 0.052 0.000 0.646 20 V HN 0.622 nan 8.190 nan 0.000 0.447 21 N N -0.122 118.673 118.700 0.158 0.000 2.120 21 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 21 N C 1.703 177.317 175.510 0.173 0.000 1.024 21 N CA 1.404 54.553 53.050 0.165 0.000 0.852 21 N CB -0.218 38.340 38.487 0.117 0.000 1.003 21 N HN 0.440 nan 8.380 nan 0.000 0.424 22 L N -0.961 120.367 121.223 0.175 0.000 2.046 22 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 22 L C 1.742 178.694 176.870 0.137 0.000 1.077 22 L CA 1.045 55.968 54.840 0.138 0.000 0.747 22 L CB -0.574 41.557 42.059 0.121 0.000 0.896 22 L HN 0.290 nan 8.230 nan 0.000 0.432 23 Y N -0.733 119.646 120.300 0.132 0.000 2.200 23 Y HA -0.217 4.332 4.550 -0.002 0.000 0.290 23 Y C 2.334 178.330 175.900 0.161 0.000 1.137 23 Y CA 0.976 59.174 58.100 0.164 0.000 1.163 23 Y CB -0.147 38.434 38.460 0.202 0.000 0.988 23 Y HN 0.016 nan 8.280 nan 0.000 0.518 24 L N -0.129 121.273 121.223 0.299 0.000 2.083 24 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 24 L C 2.447 179.432 176.870 0.191 0.000 1.083 24 L CA 1.538 56.511 54.840 0.221 0.000 0.752 24 L CB -1.162 41.013 42.059 0.194 0.000 0.899 24 L HN 0.177 nan 8.230 nan 0.000 0.433 25 R N -0.633 119.971 120.500 0.173 0.000 2.081 25 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 25 R C 2.155 178.524 176.300 0.115 0.000 1.131 25 R CA 1.371 57.574 56.100 0.171 0.000 0.960 25 R CB -0.046 30.330 30.300 0.125 0.000 0.856 25 R HN 0.349 nan 8.270 nan 0.000 0.436 26 A N 0.533 123.379 122.820 0.043 0.000 1.902 26 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 26 A C 2.178 179.780 177.584 0.031 0.000 1.181 26 A CA 2.076 54.069 52.037 -0.072 0.000 0.623 26 A CB -0.705 18.241 19.000 -0.090 0.000 0.818 26 A HN 0.581 nan 8.150 nan 0.000 0.443 27 S N -1.648 114.170 115.700 0.196 0.000 2.370 27 S HA -0.243 4.226 4.470 -0.002 0.000 0.226 27 S C 2.013 176.793 174.600 0.300 0.000 1.033 27 S CA 1.634 60.003 58.200 0.283 0.000 1.011 27 S CB -0.763 62.582 63.200 0.242 0.000 0.852 27 S HN 0.547 nan 8.310 nan 0.000 0.457 28 Y N 3.039 123.398 120.300 0.097 0.000 2.181 28 Y HA -0.028 4.521 4.550 -0.002 0.000 0.288 28 Y C 2.696 178.639 175.900 0.072 0.000 1.146 28 Y CA 1.331 59.488 58.100 0.095 0.000 1.164 28 Y CB -1.273 37.234 38.460 0.079 0.000 0.982 28 Y HN 0.344 nan 8.280 nan 0.000 0.515 29 T N -0.137 114.428 114.554 0.019 0.000 2.720 29 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 29 T C 1.611 176.134 174.700 -0.296 0.000 1.037 29 T CA 1.946 63.920 62.100 -0.210 0.000 1.144 29 T CB -0.590 68.065 68.868 -0.356 0.000 0.864 29 T HN 0.309 nan 8.240 nan 0.000 0.444 30 Y N 0.743 120.998 120.300 -0.076 0.000 2.293 30 Y HA 0.074 4.623 4.550 -0.001 0.000 0.291 30 Y C 2.113 178.072 175.900 0.099 0.000 1.137 30 Y CA -0.188 57.865 58.100 -0.078 0.000 1.202 30 Y CB -0.850 37.625 38.460 0.026 0.000 0.990 30 Y HN 0.107 nan 8.280 nan 0.000 0.537 31 L N -0.799 120.653 121.223 0.382 0.000 2.012 31 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 31 L C 2.625 179.817 176.870 0.537 0.000 1.073 31 L CA 2.236 57.383 54.840 0.512 0.000 0.748 31 L CB -1.092 41.245 42.059 0.463 0.000 0.891 31 L HN 0.190 nan 8.230 nan 0.000 0.431 32 S N -1.081 114.799 115.700 0.299 0.000 2.355 32 S HA -0.159 4.310 4.470 -0.002 0.000 0.222 32 S C 2.085 176.834 174.600 0.248 0.000 1.031 32 S CA 1.486 59.875 58.200 0.314 0.000 0.993 32 S CB -0.456 62.904 63.200 0.267 0.000 0.859 32 S HN 0.459 nan 8.310 nan 0.000 0.453 33 L N 0.941 122.034 121.223 -0.217 0.000 2.013 33 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 33 L C 2.818 179.755 176.870 0.112 0.000 1.073 33 L CA 1.527 56.055 54.840 -0.520 0.000 0.753 33 L CB -1.034 40.330 42.059 -1.159 0.000 0.890 33 L HN 0.516 nan 8.230 nan 0.000 0.432 34 G N -0.912 107.882 108.800 -0.010 0.000 2.421 34 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 34 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 34 G C 1.350 176.186 174.900 -0.108 0.000 1.171 34 G CA 0.561 45.426 45.100 -0.390 0.000 0.775 34 G HN 0.215 nan 8.290 nan 0.000 0.543 35 F N -0.463 119.638 119.950 0.253 0.000 2.234 35 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 35 F C 2.281 178.215 175.800 0.223 0.000 1.087 35 F CA 0.730 58.895 58.000 0.275 0.000 1.340 35 F CB -0.496 38.669 39.000 0.274 0.000 1.031 35 F HN 0.252 nan 8.300 nan 0.000 0.500 36 Y N -0.476 119.998 120.300 0.290 0.000 2.181 36 Y HA -0.265 4.284 4.550 -0.002 0.000 0.288 36 Y C 1.794 177.672 175.900 -0.037 0.000 1.146 36 Y CA 1.510 59.684 58.100 0.124 0.000 1.164 36 Y CB -0.866 37.697 38.460 0.170 0.000 0.982 36 Y HN 0.004 nan 8.280 nan 0.000 0.515 37 F N 0.074 120.073 119.950 0.083 0.000 2.748 37 F HA -0.003 4.523 4.527 -0.001 0.000 0.299 37 F C 1.732 177.504 175.800 -0.046 0.000 1.154 37 F CA 1.357 59.342 58.000 -0.026 0.000 1.446 37 F CB -0.229 38.846 39.000 0.124 0.000 1.112 37 F HN 0.160 nan 8.300 nan 0.000 0.584 38 D N -0.374 120.087 120.400 0.101 0.000 2.349 38 D HA 0.031 4.670 4.640 -0.002 0.000 0.214 38 D C 0.668 177.008 176.300 0.066 0.000 1.063 38 D CA 0.021 54.076 54.000 0.092 0.000 0.847 38 D CB 0.192 41.062 40.800 0.117 0.000 0.933 38 D HN -0.011 nan 8.370 nan 0.000 0.513 39 R N 1.038 121.528 120.500 -0.017 0.000 2.640 39 R HA 0.010 4.349 4.340 -0.002 0.000 0.270 39 R C 1.417 177.696 176.300 -0.035 0.000 1.024 39 R CA 0.699 56.773 56.100 -0.043 0.000 1.085 39 R CB 0.470 30.676 30.300 -0.157 0.000 0.963 39 R HN 0.337 nan 8.270 nan 0.000 0.426 40 D N 2.114 122.511 120.400 -0.005 0.000 2.263 40 D HA -0.186 4.453 4.640 -0.002 0.000 0.208 40 D C 0.371 176.665 176.300 -0.011 0.000 0.971 40 D CA 1.113 55.116 54.000 0.005 0.000 0.867 40 D CB 0.028 40.837 40.800 0.016 0.000 0.929 40 D HN 0.617 nan 8.370 nan 0.000 0.492 41 D N 0.469 120.847 120.400 -0.038 0.000 2.328 41 D HA -0.004 4.635 4.640 -0.002 0.000 0.221 41 D C 1.566 177.821 176.300 -0.074 0.000 1.072 41 D CA -0.148 53.827 54.000 -0.041 0.000 0.850 41 D CB 0.617 41.397 40.800 -0.034 0.000 0.922 41 D HN 0.266 nan 8.370 nan 0.000 0.516 42 V N 0.107 119.954 119.914 -0.113 0.000 3.134 42 V HA 0.408 4.527 4.120 -0.002 0.000 0.222 42 V C 0.924 177.021 176.094 0.006 0.000 1.247 42 V CA 0.314 62.528 62.300 -0.143 0.000 1.281 42 V CB -0.623 30.909 31.823 -0.485 0.000 1.169 42 V HN 0.315 nan 8.190 nan 0.000 0.512 43 A N 0.988 123.820 122.820 0.021 0.000 2.475 43 A HA -0.185 4.134 4.320 -0.002 0.000 0.295 43 A C -0.230 177.439 177.584 0.142 0.000 1.457 43 A CA 0.766 52.852 52.037 0.082 0.000 0.734 43 A CB -2.018 17.023 19.000 0.068 0.000 1.118 43 A HN 0.486 nan 8.150 nan 0.000 0.400 44 L N 0.639 121.978 121.223 0.194 0.000 2.408 44 L HA 0.229 4.568 4.340 -0.002 0.000 0.257 44 L C 1.576 178.524 176.870 0.131 0.000 1.053 44 L CA -0.306 54.645 54.840 0.186 0.000 0.922 44 L CB 1.103 43.319 42.059 0.262 0.000 1.261 44 L HN 0.827 nan 8.230 nan 0.000 0.458 45 C N 2.201 121.567 119.300 0.111 0.000 2.376 45 C HA -0.177 4.282 4.460 -0.002 0.000 0.275 45 C C 2.603 177.691 174.990 0.163 0.000 1.200 45 C CA 1.835 60.930 59.018 0.129 0.000 1.756 45 C CB -0.702 27.137 27.740 0.165 0.000 2.050 45 C HN 0.963 nan 8.230 nan 0.000 0.460 46 G N -0.236 108.615 108.800 0.085 0.000 2.432 46 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.219 46 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.219 46 G C 1.662 176.529 174.900 -0.054 0.000 1.135 46 G CA 1.333 46.451 45.100 0.030 0.000 0.767 46 G HN 0.540 nan 8.290 nan 0.000 0.550 47 V N 0.031 119.861 119.914 -0.140 0.000 2.453 47 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 47 V C 2.885 178.861 176.094 -0.197 0.000 1.048 47 V CA 1.404 63.502 62.300 -0.336 0.000 1.049 47 V CB -0.629 30.782 31.823 -0.686 0.000 0.672 47 V HN 0.552 nan 8.190 nan 0.000 0.457 48 C N 0.113 119.364 119.300 -0.081 0.000 2.413 48 C HA -0.209 4.250 4.460 -0.002 0.000 0.276 48 C C 2.798 177.607 174.990 -0.301 0.000 1.236 48 C CA 1.298 60.190 59.018 -0.210 0.000 1.735 48 C CB -1.256 26.345 27.740 -0.232 0.000 2.031 48 C HN 0.650 nan 8.230 nan 0.000 0.474 49 H N -1.426 117.547 119.070 -0.163 0.000 2.352 49 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 49 H C 2.190 177.446 175.328 -0.119 0.000 1.097 49 H CA 2.132 58.101 56.048 -0.131 0.000 1.311 49 H CB -0.814 28.850 29.762 -0.164 0.000 1.377 49 H HN 0.629 nan 8.280 nan 0.000 0.504 50 F N 1.328 121.156 119.950 -0.203 0.000 2.069 50 F HA -0.244 4.281 4.527 -0.002 0.000 0.298 50 F C 2.081 177.657 175.800 -0.374 0.000 1.113 50 F CA 1.338 59.127 58.000 -0.351 0.000 1.214 50 F CB -0.561 38.094 39.000 -0.575 0.000 0.978 50 F HN -0.099 nan 8.300 nan 0.000 0.474 51 F N -0.187 119.635 119.950 -0.214 0.000 2.259 51 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 51 F C 2.559 178.201 175.800 -0.263 0.000 1.088 51 F CA 1.628 59.434 58.000 -0.324 0.000 1.358 51 F CB -1.391 37.541 39.000 -0.113 0.000 1.040 51 F HN 0.138 nan 8.300 nan 0.000 0.505 52 H N -1.278 117.772 119.070 -0.032 0.000 2.428 52 H HA -0.126 4.429 4.556 -0.002 0.000 0.296 52 H C 2.079 177.340 175.328 -0.111 0.000 1.062 52 H CA 0.974 56.979 56.048 -0.072 0.000 1.350 52 H CB 0.141 29.815 29.762 -0.148 0.000 1.403 52 H HN 0.158 nan 8.280 nan 0.000 0.533 53 E N 1.481 121.644 120.200 -0.061 0.000 2.077 53 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 53 E C 1.952 178.431 176.600 -0.202 0.000 0.989 53 E CA 0.924 57.252 56.400 -0.121 0.000 0.800 53 E CB -0.335 29.272 29.700 -0.154 0.000 0.746 53 E HN 0.449 nan 8.360 nan 0.000 0.452 54 L N 0.068 121.055 121.223 -0.393 0.000 2.083 54 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 54 L C 2.580 179.315 176.870 -0.225 0.000 1.083 54 L CA 0.983 55.510 54.840 -0.520 0.000 0.752 54 L CB -0.667 40.670 42.059 -1.203 0.000 0.899 54 L HN 0.260 nan 8.230 nan 0.000 0.433 55 A N 0.036 122.841 122.820 -0.024 0.000 1.908 55 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 55 A C 2.285 179.945 177.584 0.127 0.000 1.181 55 A CA 2.097 54.254 52.037 0.199 0.000 0.627 55 A CB -0.538 18.630 19.000 0.281 0.000 0.818 55 A HN 0.503 nan 8.150 nan 0.000 0.445 56 E N -0.229 120.005 120.200 0.057 0.000 2.072 56 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 56 E C 1.925 178.550 176.600 0.042 0.000 0.985 56 E CA 1.262 57.688 56.400 0.043 0.000 0.801 56 E CB -0.168 29.539 29.700 0.011 0.000 0.750 56 E HN 0.738 nan 8.360 nan 0.000 0.452 57 E N 0.136 120.339 120.200 0.005 0.000 2.085 57 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 57 E C 2.130 178.794 176.600 0.107 0.000 0.994 57 E CA 0.965 57.371 56.400 0.009 0.000 0.801 57 E CB 0.078 29.746 29.700 -0.053 0.000 0.743 57 E HN 0.080 nan 8.360 nan 0.000 0.453 58 K N 0.672 121.173 120.400 0.168 0.000 2.097 58 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 58 K C 2.047 178.848 176.600 0.335 0.000 1.050 58 K CA 0.835 57.318 56.287 0.325 0.000 0.938 58 K CB -0.380 32.299 32.500 0.298 0.000 0.718 58 K HN 0.092 nan 8.250 nan 0.000 0.442 59 R N 1.664 122.295 120.500 0.218 0.000 2.073 59 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 59 R C 1.830 178.222 176.300 0.154 0.000 1.134 59 R CA 1.682 57.889 56.100 0.179 0.000 0.952 59 R CB -0.032 30.342 30.300 0.124 0.000 0.850 59 R HN 0.241 nan 8.270 nan 0.000 0.433 60 E N -0.766 119.503 120.200 0.114 0.000 2.110 60 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 60 E C 1.897 178.541 176.600 0.074 0.000 0.988 60 E CA 1.112 57.555 56.400 0.072 0.000 0.804 60 E CB -0.205 29.509 29.700 0.023 0.000 0.745 60 E HN 0.620 nan 8.360 nan 0.000 0.458 61 G N 1.206 110.063 108.800 0.096 0.000 2.421 61 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 61 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 61 G C 1.699 176.668 174.900 0.116 0.000 1.171 61 G CA 0.860 45.987 45.100 0.044 0.000 0.775 61 G HN 0.353 nan 8.290 nan 0.000 0.543 62 A N 0.938 123.853 122.820 0.159 0.000 1.908 62 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 62 A C 2.165 179.850 177.584 0.168 0.000 1.181 62 A CA 2.013 54.151 52.037 0.168 0.000 0.627 62 A CB -0.428 18.723 19.000 0.251 0.000 0.818 62 A HN 0.467 nan 8.150 nan 0.000 0.445 63 E N -0.920 119.378 120.200 0.162 0.000 2.110 63 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 63 E C 2.284 178.981 176.600 0.160 0.000 0.988 63 E CA 1.171 57.659 56.400 0.146 0.000 0.804 63 E CB -0.162 29.605 29.700 0.112 0.000 0.745 63 E HN 0.623 nan 8.360 nan 0.000 0.458 64 R N 0.857 121.479 120.500 0.203 0.000 2.081 64 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 64 R C 2.265 178.809 176.300 0.406 0.000 1.131 64 R CA 0.967 57.252 56.100 0.309 0.000 0.960 64 R CB -0.161 30.332 30.300 0.321 0.000 0.856 64 R HN 0.142 nan 8.270 nan 0.000 0.436 65 L N 0.569 122.002 121.223 0.350 0.000 2.046 65 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 65 L C 2.386 179.269 176.870 0.020 0.000 1.077 65 L CA 1.186 56.115 54.840 0.150 0.000 0.747 65 L CB -0.329 41.734 42.059 0.008 0.000 0.896 65 L HN 0.258 nan 8.230 nan 0.000 0.432 66 L N -0.384 120.878 121.223 0.065 0.000 2.093 66 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 66 L C 2.680 179.559 176.870 0.015 0.000 1.085 66 L CA 1.233 56.094 54.840 0.035 0.000 0.755 66 L CB -0.449 41.678 42.059 0.114 0.000 0.904 66 L HN 0.227 nan 8.230 nan 0.000 0.435 67 K N -0.001 120.429 120.400 0.050 0.000 2.063 67 K HA -0.245 4.074 4.320 -0.002 0.000 0.208 67 K C 2.290 178.864 176.600 -0.044 0.000 1.048 67 K CA 1.476 57.781 56.287 0.030 0.000 0.928 67 K CB -0.099 32.450 32.500 0.081 0.000 0.713 67 K HN 0.130 nan 8.250 nan 0.000 0.442 68 M N 1.159 120.697 119.600 -0.104 0.000 2.117 68 M HA -0.207 4.272 4.480 -0.002 0.000 0.262 68 M C 2.127 178.239 176.300 -0.314 0.000 1.065 68 M CA 1.825 56.940 55.300 -0.310 0.000 1.114 68 M CB -0.480 31.603 32.600 -0.861 0.000 1.361 68 M HN 0.224 nan 8.290 nan 0.000 0.408 69 Q N 1.045 120.710 119.800 -0.225 0.000 2.045 69 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 69 Q C 1.606 177.489 176.000 -0.195 0.000 0.991 69 Q CA 2.530 58.229 55.803 -0.173 0.000 0.851 69 Q CB -0.352 28.334 28.738 -0.086 0.000 0.911 69 Q HN 0.529 nan 8.270 nan 0.000 0.418 70 N N -0.303 118.317 118.700 -0.134 0.000 2.188 70 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 70 N C 1.609 177.025 175.510 -0.156 0.000 1.018 70 N CA 1.236 54.218 53.050 -0.113 0.000 0.858 70 N CB -0.143 38.310 38.487 -0.056 0.000 0.989 70 N HN 0.430 nan 8.380 nan 0.000 0.426 71 Q N -0.057 119.635 119.800 -0.181 0.000 2.170 71 Q HA 0.007 4.346 4.340 -0.002 0.000 0.203 71 Q C 1.315 177.131 176.000 -0.307 0.000 0.976 71 Q CA 0.931 56.613 55.803 -0.202 0.000 0.858 71 Q CB 0.149 28.780 28.738 -0.178 0.000 0.907 71 Q HN 0.171 nan 8.270 nan 0.000 0.433 72 R N -1.088 119.139 120.500 -0.455 0.000 2.297 72 R HA 0.082 4.421 4.340 -0.002 0.000 0.197 72 R C 1.146 177.156 176.300 -0.484 0.000 0.943 72 R CA 0.831 56.530 56.100 -0.669 0.000 1.038 72 R CB 0.446 29.899 30.300 -1.412 0.000 0.957 72 R HN 0.429 nan 8.270 nan 0.000 0.484 73 G N 0.062 108.684 108.800 -0.296 0.000 2.157 73 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.248 73 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.248 73 G C 0.530 175.398 174.900 -0.053 0.000 0.979 73 G CA 0.096 45.112 45.100 -0.141 0.000 0.650 73 G HN 0.598 nan 8.290 nan 0.000 0.529 74 G N -0.802 107.967 108.800 -0.051 0.000 2.616 74 G HA2 0.564 4.523 3.960 -0.002 0.000 0.268 74 G HA3 0.564 4.523 3.960 -0.002 0.000 0.268 74 G C -0.115 174.797 174.900 0.020 0.000 1.213 74 G CA -0.576 44.597 45.100 0.122 0.000 0.926 74 G HN 0.318 nan 8.290 nan 0.000 0.523 75 R N -0.061 120.449 120.500 0.015 0.000 2.439 75 R HA 0.485 4.824 4.340 -0.002 0.000 0.310 75 R C 0.041 176.300 176.300 -0.069 0.000 0.955 75 R CA -0.719 55.368 56.100 -0.023 0.000 0.853 75 R CB 1.381 31.674 30.300 -0.013 0.000 1.171 75 R HN 0.658 nan 8.270 nan 0.000 0.449 76 A N 3.533 126.288 122.820 -0.108 0.000 2.520 76 A HA 0.233 4.552 4.320 -0.002 0.000 0.245 76 A C -0.360 177.047 177.584 -0.295 0.000 1.072 76 A CA 0.077 51.953 52.037 -0.270 0.000 0.761 76 A CB 0.112 18.931 19.000 -0.301 0.000 1.004 76 A HN 0.472 nan 8.150 nan 0.000 0.499 77 L N 3.522 124.506 121.223 -0.398 0.000 2.406 77 L HA 0.671 5.010 4.340 -0.002 0.000 0.272 77 L C -1.303 175.347 176.870 -0.366 0.000 0.980 77 L CA -0.334 54.355 54.840 -0.252 0.000 0.831 77 L CB 1.041 43.030 42.059 -0.117 0.000 1.253 77 L HN 0.578 nan 8.230 nan 0.000 0.406 78 F N 3.285 123.245 119.950 0.018 0.000 2.399 78 F HA 0.656 5.182 4.527 -0.002 0.000 0.334 78 F C 0.578 176.390 175.800 0.019 0.000 1.097 78 F CA -0.284 57.728 58.000 0.020 0.000 1.076 78 F CB 1.301 40.310 39.000 0.016 0.000 1.162 78 F HN 0.394 nan 8.300 nan 0.000 0.495 79 Q N 0.605 120.530 119.800 0.209 0.000 2.495 79 Q HA 0.299 4.638 4.340 -0.002 0.000 0.283 79 Q C -1.120 174.954 176.000 0.123 0.000 1.097 79 Q CA -1.055 54.825 55.803 0.128 0.000 0.836 79 Q CB 1.332 30.121 28.738 0.085 0.000 1.426 79 Q HN 0.493 nan 8.270 nan 0.000 0.459 80 D N 0.798 121.250 120.400 0.086 0.000 2.478 80 D HA 0.063 4.702 4.640 -0.002 0.000 0.234 80 D C -0.312 176.040 176.300 0.087 0.000 1.154 80 D CA 0.581 54.624 54.000 0.073 0.000 0.874 80 D CB 0.454 41.291 40.800 0.063 0.000 1.198 80 D HN 0.184 nan 8.370 nan 0.000 0.455 81 L N 2.919 124.190 121.223 0.079 0.000 2.262 81 L HA 0.148 4.487 4.340 -0.002 0.000 0.288 81 L C 0.338 177.313 176.870 0.174 0.000 1.035 81 L CA -0.884 54.023 54.840 0.113 0.000 0.820 81 L CB 0.915 43.005 42.059 0.051 0.000 1.204 81 L HN 0.117 nan 8.230 nan 0.000 0.424 82 Q N 3.730 123.626 119.800 0.161 0.000 2.330 82 Q HA 0.029 4.368 4.340 -0.002 0.000 0.279 82 Q C 0.024 176.144 176.000 0.200 0.000 1.024 82 Q CA 0.105 55.995 55.803 0.145 0.000 0.900 82 Q CB 0.855 29.647 28.738 0.091 0.000 1.221 82 Q HN 0.496 nan 8.270 nan 0.000 0.396 83 K N 2.495 122.985 120.400 0.151 0.000 2.440 83 K HA 0.173 4.492 4.320 -0.002 0.000 0.270 83 K C -2.237 174.326 176.600 -0.062 0.000 0.980 83 K CA -1.095 55.204 56.287 0.020 0.000 0.953 83 K CB -0.355 32.142 32.500 -0.005 0.000 0.925 83 K HN 0.169 nan 8.250 nan 0.000 0.497 84 P HA -0.077 nan 4.420 nan 0.000 0.269 84 P C 0.315 177.596 177.300 -0.031 0.000 1.217 84 P CA -0.177 62.904 63.100 -0.030 0.000 0.783 84 P CB 0.772 32.514 31.700 0.070 0.000 0.898 85 S N -0.146 115.567 115.700 0.022 0.000 2.474 85 S HA -0.088 4.381 4.470 -0.002 0.000 0.235 85 S C 0.467 174.894 174.600 -0.288 0.000 0.997 85 S CA 0.703 58.853 58.200 -0.084 0.000 0.949 85 S CB -0.419 62.774 63.200 -0.012 0.000 0.766 85 S HN 0.532 nan 8.310 nan 0.000 0.517 86 Q N -0.388 119.048 119.800 -0.606 0.000 2.421 86 Q HA 0.408 4.747 4.340 -0.002 0.000 0.280 86 Q C -0.771 174.686 176.000 -0.904 0.000 1.085 86 Q CA -0.750 54.484 55.803 -0.948 0.000 0.807 86 Q CB 1.947 29.721 28.738 -1.606 0.000 1.405 86 Q HN 0.035 nan 8.270 nan 0.000 0.419 87 D N 0.667 120.678 120.400 -0.649 0.000 2.301 87 D HA -0.030 4.609 4.640 -0.002 0.000 0.206 87 D C -0.143 175.846 176.300 -0.518 0.000 0.979 87 D CA 0.990 54.731 54.000 -0.433 0.000 0.874 87 D CB 0.644 41.302 40.800 -0.236 0.000 0.968 87 D HN 0.544 nan 8.370 nan 0.000 0.510 88 E N -1.092 118.669 120.200 -0.732 0.000 2.293 88 E HA 0.330 4.679 4.350 -0.002 0.000 0.270 88 E C -0.898 175.044 176.600 -1.098 0.000 0.879 88 E CA -0.884 55.059 56.400 -0.760 0.000 0.756 88 E CB 0.537 30.073 29.700 -0.273 0.000 1.208 88 E HN -0.076 nan 8.360 nan 0.000 0.428 89 W N 2.969 123.430 121.300 -1.399 0.000 3.123 89 W HA 0.489 5.148 4.660 -0.001 0.000 0.383 89 W C 1.065 177.317 176.519 -0.445 0.000 1.102 89 W CA 0.314 57.161 57.345 -0.831 0.000 1.865 89 W CB 0.894 29.924 29.460 -0.718 0.000 1.111 89 W HN 1.100 nan 8.180 nan 0.000 0.621 90 G N 1.122 109.804 108.800 -0.197 0.000 2.527 90 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.268 90 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.268 90 G C 0.419 175.482 174.900 0.273 0.000 1.175 90 G CA 0.434 45.589 45.100 0.092 0.000 0.962 90 G HN 0.261 nan 8.290 nan 0.000 0.560 91 T N -2.831 111.880 114.554 0.262 0.000 2.847 91 T HA 0.568 4.917 4.350 -0.002 0.000 0.279 91 T C 1.623 176.612 174.700 0.483 0.000 0.984 91 T CA 0.970 63.265 62.100 0.326 0.000 0.988 91 T CB 1.077 70.062 68.868 0.194 0.000 1.040 91 T HN 1.008 nan 8.240 nan 0.000 0.528 92 T N 0.787 115.617 114.554 0.460 0.000 2.737 92 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 92 T C 1.797 176.598 174.700 0.168 0.000 1.040 92 T CA 1.076 63.357 62.100 0.302 0.000 1.142 92 T CB -0.447 68.466 68.868 0.076 0.000 0.861 92 T HN 0.484 nan 8.240 nan 0.000 0.456 93 L N 0.913 122.196 121.223 0.099 0.000 1.994 93 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 93 L C 2.264 179.202 176.870 0.113 0.000 1.071 93 L CA 1.812 56.678 54.840 0.043 0.000 0.745 93 L CB -0.498 41.570 42.059 0.015 0.000 0.892 93 L HN 0.207 nan 8.230 nan 0.000 0.431 94 D N 0.159 120.653 120.400 0.157 0.000 2.116 94 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 94 D C 2.114 178.545 176.300 0.219 0.000 0.998 94 D CA 1.583 55.683 54.000 0.166 0.000 0.836 94 D CB -0.035 40.863 40.800 0.163 0.000 0.951 94 D HN 0.468 nan 8.370 nan 0.000 0.449 95 A N 0.590 123.599 122.820 0.316 0.000 1.902 95 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 95 A C 2.162 179.923 177.584 0.296 0.000 1.181 95 A CA 1.667 53.891 52.037 0.312 0.000 0.623 95 A CB -0.482 18.849 19.000 0.551 0.000 0.818 95 A HN 0.146 nan 8.150 nan 0.000 0.443 96 M N -0.105 119.686 119.600 0.319 0.000 2.175 96 M HA -0.058 4.421 4.480 -0.002 0.000 0.264 96 M C 1.798 178.219 176.300 0.201 0.000 1.063 96 M CA 1.670 57.144 55.300 0.291 0.000 1.119 96 M CB -0.394 32.279 32.600 0.121 0.000 1.377 96 M HN 0.376 nan 8.290 nan 0.000 0.415 97 K N -0.554 119.932 120.400 0.144 0.000 2.026 97 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 97 K C 1.985 178.652 176.600 0.112 0.000 1.048 97 K CA 1.518 57.871 56.287 0.109 0.000 0.929 97 K CB -0.474 32.077 32.500 0.085 0.000 0.713 97 K HN 0.428 nan 8.250 nan 0.000 0.439 98 A N 1.416 124.309 122.820 0.122 0.000 1.933 98 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 98 A C 2.345 179.957 177.584 0.047 0.000 1.175 98 A CA 1.871 53.965 52.037 0.095 0.000 0.628 98 A CB -0.675 18.416 19.000 0.152 0.000 0.814 98 A HN 0.353 nan 8.150 nan 0.000 0.444 99 A N -0.371 122.511 122.820 0.103 0.000 1.898 99 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 99 A C 2.175 179.875 177.584 0.194 0.000 1.181 99 A CA 1.456 53.615 52.037 0.203 0.000 0.620 99 A CB -0.522 18.804 19.000 0.543 0.000 0.819 99 A HN 0.544 nan 8.150 nan 0.000 0.442 100 I N -0.218 120.455 120.570 0.170 0.000 2.315 100 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 100 I C 2.426 178.593 176.117 0.083 0.000 1.117 100 I CA 1.415 62.791 61.300 0.127 0.000 1.404 100 I CB 0.089 38.153 38.000 0.107 0.000 1.071 100 I HN 0.277 nan 8.210 nan 0.000 0.419 101 V N 0.647 120.602 119.914 0.068 0.000 2.343 101 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 101 V C 2.321 178.432 176.094 0.028 0.000 1.051 101 V CA 2.065 64.392 62.300 0.045 0.000 1.036 101 V CB -0.482 31.365 31.823 0.040 0.000 0.654 101 V HN 0.485 nan 8.190 nan 0.000 0.451 102 L N 0.860 122.091 121.223 0.013 0.000 2.012 102 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 102 L C 2.608 179.477 176.870 -0.002 0.000 1.073 102 L CA 2.438 57.262 54.840 -0.028 0.000 0.748 102 L CB -1.139 40.846 42.059 -0.124 0.000 0.891 102 L HN 0.397 nan 8.230 nan 0.000 0.431 103 E N 0.016 120.247 120.200 0.052 0.000 2.072 103 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 103 E C 2.213 178.838 176.600 0.041 0.000 0.985 103 E CA 1.182 57.617 56.400 0.058 0.000 0.801 103 E CB -0.230 29.532 29.700 0.103 0.000 0.750 103 E HN 0.565 nan 8.360 nan 0.000 0.452 104 K N 0.886 121.312 120.400 0.044 0.000 2.103 104 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 104 K C 2.373 178.991 176.600 0.031 0.000 1.048 104 K CA 1.573 57.883 56.287 0.038 0.000 0.930 104 K CB -0.161 32.361 32.500 0.036 0.000 0.716 104 K HN 0.103 nan 8.250 nan 0.000 0.444 105 S N 1.094 116.806 115.700 0.020 0.000 2.383 105 S HA -0.088 4.381 4.470 -0.002 0.000 0.227 105 S C 2.027 176.637 174.600 0.016 0.000 1.026 105 S CA 0.739 58.949 58.200 0.016 0.000 0.981 105 S CB -0.470 62.734 63.200 0.006 0.000 0.818 105 S HN 0.188 nan 8.310 nan 0.000 0.472 106 L N 1.859 123.077 121.223 -0.007 0.000 2.056 106 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 106 L C 2.985 179.896 176.870 0.068 0.000 1.078 106 L CA 1.666 56.495 54.840 -0.017 0.000 0.749 106 L CB -0.861 41.102 42.059 -0.160 0.000 0.901 106 L HN 0.532 nan 8.230 nan 0.000 0.433 107 N N -0.224 118.515 118.700 0.065 0.000 2.104 107 N HA -0.280 4.459 4.740 -0.002 0.000 0.190 107 N C 1.976 177.532 175.510 0.076 0.000 1.024 107 N CA 1.310 54.412 53.050 0.086 0.000 0.853 107 N CB 0.136 38.662 38.487 0.066 0.000 1.008 107 N HN 0.219 nan 8.380 nan 0.000 0.424 108 Q N 0.938 120.772 119.800 0.057 0.000 2.124 108 Q HA -0.010 4.329 4.340 -0.002 0.000 0.202 108 Q C 1.794 177.831 176.000 0.062 0.000 0.977 108 Q CA 1.793 57.627 55.803 0.051 0.000 0.850 108 Q CB -0.473 28.288 28.738 0.039 0.000 0.901 108 Q HN 0.434 nan 8.270 nan 0.000 0.429 109 A N -0.049 122.813 122.820 0.071 0.000 1.933 109 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 109 A C 2.091 179.734 177.584 0.098 0.000 1.175 109 A CA 1.354 53.439 52.037 0.081 0.000 0.628 109 A CB -0.711 18.345 19.000 0.094 0.000 0.814 109 A HN 0.447 nan 8.150 nan 0.000 0.444 110 L N -0.735 120.563 121.223 0.126 0.000 2.046 110 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 110 L C 2.558 179.499 176.870 0.118 0.000 1.077 110 L CA 1.112 56.029 54.840 0.129 0.000 0.747 110 L CB -0.583 41.579 42.059 0.170 0.000 0.896 110 L HN 0.369 nan 8.230 nan 0.000 0.432 111 L N -0.518 120.763 121.223 0.095 0.000 2.046 111 L HA -0.232 4.108 4.340 -0.002 0.000 0.208 111 L C 2.261 179.190 176.870 0.098 0.000 1.077 111 L CA 1.080 55.971 54.840 0.085 0.000 0.747 111 L CB -0.670 41.420 42.059 0.051 0.000 0.896 111 L HN 0.275 nan 8.230 nan 0.000 0.432 112 D N 0.003 120.449 120.400 0.076 0.000 2.117 112 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 112 D C 2.058 178.393 176.300 0.059 0.000 0.987 112 D CA 1.085 55.120 54.000 0.060 0.000 0.829 112 D CB -0.177 40.649 40.800 0.044 0.000 0.961 112 D HN 0.135 nan 8.370 nan 0.000 0.460 113 L N 0.447 121.709 121.223 0.065 0.000 2.056 113 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 113 L C 2.171 179.076 176.870 0.058 0.000 1.078 113 L CA 1.745 56.611 54.840 0.044 0.000 0.749 113 L CB -0.676 41.404 42.059 0.035 0.000 0.901 113 L HN 0.141 nan 8.230 nan 0.000 0.433 114 H N -0.297 118.787 119.070 0.024 0.000 2.353 114 H HA -0.104 4.451 4.556 -0.002 0.000 0.300 114 H C 1.944 177.284 175.328 0.021 0.000 1.090 114 H CA 1.547 57.612 56.048 0.029 0.000 1.327 114 H CB 0.213 29.996 29.762 0.035 0.000 1.383 114 H HN 0.468 nan 8.280 nan 0.000 0.508 115 A N 1.091 124.004 122.820 0.155 0.000 1.933 115 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 115 A C 2.546 180.140 177.584 0.017 0.000 1.175 115 A CA 1.397 53.491 52.037 0.094 0.000 0.628 115 A CB -0.799 18.249 19.000 0.079 0.000 0.814 115 A HN 0.417 nan 8.150 nan 0.000 0.444 116 L N 0.129 121.351 121.223 -0.001 0.000 2.046 116 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 116 L C 2.380 179.215 176.870 -0.060 0.000 1.077 116 L CA 2.300 57.122 54.840 -0.030 0.000 0.747 116 L CB -1.086 40.953 42.059 -0.034 0.000 0.896 116 L HN 0.291 nan 8.230 nan 0.000 0.432 117 G N -1.526 107.219 108.800 -0.091 0.000 2.440 117 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 117 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 117 G C 1.574 176.403 174.900 -0.119 0.000 1.154 117 G CA 0.935 45.962 45.100 -0.122 0.000 0.767 117 G HN 0.487 nan 8.290 nan 0.000 0.552 118 S N 1.065 116.685 115.700 -0.133 0.000 2.368 118 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 118 S C 2.783 177.365 174.600 -0.031 0.000 1.030 118 S CA 1.197 59.356 58.200 -0.068 0.000 0.999 118 S CB -0.404 62.790 63.200 -0.011 0.000 0.844 118 S HN 0.587 nan 8.310 nan 0.000 0.459 119 A N 0.997 123.802 122.820 -0.026 0.000 1.972 119 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 119 A C 1.941 179.510 177.584 -0.025 0.000 1.169 119 A CA 1.056 53.082 52.037 -0.018 0.000 0.635 119 A CB -0.274 18.717 19.000 -0.016 0.000 0.810 119 A HN 0.365 nan 8.150 nan 0.000 0.446 120 Q N -1.438 118.339 119.800 -0.037 0.000 2.360 120 Q HA 0.363 4.702 4.340 -0.002 0.000 0.202 120 Q C 0.596 176.580 176.000 -0.026 0.000 0.915 120 Q CA 0.581 56.360 55.803 -0.039 0.000 0.943 120 Q CB -0.100 28.602 28.738 -0.060 0.000 1.064 120 Q HN 0.890 nan 8.270 nan 0.000 0.511 121 A N 2.376 125.182 122.820 -0.023 0.000 2.466 121 A HA -0.182 4.137 4.320 -0.002 0.000 0.295 121 A C -0.270 177.313 177.584 -0.002 0.000 1.465 121 A CA 0.958 52.988 52.037 -0.011 0.000 0.744 121 A CB -1.591 17.407 19.000 -0.003 0.000 1.098 121 A HN 0.243 nan 8.150 nan 0.000 0.402 122 D N 0.415 120.809 120.400 -0.010 0.000 2.460 122 D HA 0.392 5.031 4.640 -0.002 0.000 0.268 122 D C -0.937 175.376 176.300 0.022 0.000 1.153 122 D CA -1.499 52.515 54.000 0.024 0.000 0.929 122 D CB 0.882 41.699 40.800 0.028 0.000 1.015 122 D HN 0.266 nan 8.370 nan 0.000 0.502 123 P HA -0.138 nan 4.420 nan 0.000 0.222 123 P C 1.385 178.726 177.300 0.069 0.000 1.153 123 P CA 0.644 63.767 63.100 0.038 0.000 0.798 123 P CB 0.280 32.008 31.700 0.047 0.000 0.796 124 H N 0.503 119.593 119.070 0.033 0.000 2.387 124 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 124 H C 1.855 177.234 175.328 0.085 0.000 1.090 124 H CA 0.854 56.933 56.048 0.050 0.000 1.332 124 H CB -0.381 29.391 29.762 0.016 0.000 1.386 124 H HN -0.015 nan 8.280 nan 0.000 0.516 125 L N 0.770 122.069 121.223 0.126 0.000 2.017 125 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 125 L C 3.120 180.029 176.870 0.065 0.000 1.073 125 L CA 1.738 56.637 54.840 0.098 0.000 0.745 125 L CB -1.263 40.848 42.059 0.086 0.000 0.894 125 L HN 0.470 nan 8.230 nan 0.000 0.432 126 C N 1.052 120.335 119.300 -0.029 0.000 2.393 126 C HA -0.242 4.217 4.460 -0.002 0.000 0.276 126 C C 2.726 177.780 174.990 0.107 0.000 1.215 126 C CA 1.891 60.878 59.018 -0.051 0.000 1.743 126 C CB -1.437 26.230 27.740 -0.120 0.000 2.044 126 C HN 0.686 nan 8.230 nan 0.000 0.464 127 D N -0.687 119.736 120.400 0.039 0.000 2.104 127 D HA -0.219 4.420 4.640 -0.002 0.000 0.194 127 D C 1.895 178.211 176.300 0.027 0.000 0.994 127 D CA 1.553 55.562 54.000 0.016 0.000 0.830 127 D CB -0.893 39.876 40.800 -0.052 0.000 0.959 127 D HN 0.657 nan 8.370 nan 0.000 0.452 128 F N 0.631 120.485 119.950 -0.159 0.000 2.126 128 F HA -0.001 4.525 4.527 -0.002 0.000 0.299 128 F C 2.193 178.043 175.800 0.083 0.000 1.096 128 F CA 1.333 59.281 58.000 -0.087 0.000 1.255 128 F CB -0.137 38.770 39.000 -0.154 0.000 0.997 128 F HN 0.127 nan 8.300 nan 0.000 0.479 129 L N 0.123 121.425 121.223 0.132 0.000 2.376 129 L HA -0.058 4.281 4.340 -0.002 0.000 0.219 129 L C 2.700 179.645 176.870 0.124 0.000 1.133 129 L CA 0.930 55.832 54.840 0.103 0.000 0.816 129 L CB -1.545 40.625 42.059 0.186 0.000 0.933 129 L HN 0.374 nan 8.230 nan 0.000 0.449 130 E N 0.822 121.072 120.200 0.082 0.000 1.996 130 E HA -0.046 4.303 4.350 -0.002 0.000 0.197 130 E C 1.426 178.029 176.600 0.005 0.000 1.002 130 E CA 1.008 57.437 56.400 0.048 0.000 0.840 130 E CB -1.056 28.666 29.700 0.037 0.000 0.786 130 E HN 0.536 nan 8.360 nan 0.000 0.469 131 S N -1.139 114.537 115.700 -0.040 0.000 2.533 131 S HA 0.425 4.894 4.470 -0.002 0.000 0.282 131 S C 1.214 175.716 174.600 -0.164 0.000 1.304 131 S CA 1.386 59.534 58.200 -0.088 0.000 1.063 131 S CB -0.893 62.255 63.200 -0.087 0.000 0.881 131 S HN 2.223 nan 8.310 nan 0.000 0.493 132 H N 0.096 119.041 119.070 -0.208 0.000 3.898 132 H HA -0.182 4.373 4.556 -0.002 0.000 0.171 132 H C 0.887 175.800 175.328 -0.692 0.000 0.920 132 H CA 2.443 58.239 56.048 -0.421 0.000 1.238 132 H CB -2.156 27.297 29.762 -0.514 0.000 0.997 132 H HN 0.827 nan 8.280 nan 0.000 0.380 133 F N -1.653 118.215 119.950 -0.137 0.000 2.362 133 F HA 0.432 4.958 4.527 -0.001 0.000 0.264 133 F C 2.215 178.020 175.800 0.008 0.000 0.905 133 F CA 0.631 58.604 58.000 -0.045 0.000 1.142 133 F CB -0.566 38.395 39.000 -0.066 0.000 1.250 133 F HN 0.267 nan 8.300 nan 0.000 0.771 134 L N 0.936 122.266 121.223 0.178 0.000 1.994 134 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 134 L C 1.871 178.769 176.870 0.045 0.000 1.071 134 L CA 1.890 56.788 54.840 0.097 0.000 0.745 134 L CB -1.066 41.020 42.059 0.045 0.000 0.892 134 L HN 0.135 nan 8.230 nan 0.000 0.431 135 D N -0.839 119.570 120.400 0.014 0.000 2.144 135 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 135 D C 2.042 178.334 176.300 -0.013 0.000 0.978 135 D CA 0.704 54.700 54.000 -0.007 0.000 0.833 135 D CB -0.006 40.780 40.800 -0.024 0.000 0.961 135 D HN 0.294 nan 8.370 nan 0.000 0.470 136 E N 0.937 121.121 120.200 -0.027 0.000 2.110 136 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 136 E C 2.011 178.612 176.600 0.002 0.000 0.988 136 E CA 0.633 57.012 56.400 -0.036 0.000 0.804 136 E CB -0.058 29.590 29.700 -0.088 0.000 0.745 136 E HN 0.307 nan 8.360 nan 0.000 0.458 137 E N 0.500 120.726 120.200 0.043 0.000 2.051 137 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 137 E C 2.331 178.953 176.600 0.037 0.000 0.991 137 E CA 0.512 56.950 56.400 0.063 0.000 0.799 137 E CB -0.351 29.412 29.700 0.105 0.000 0.748 137 E HN 0.069 nan 8.360 nan 0.000 0.449 138 V N 1.504 121.434 119.914 0.026 0.000 2.287 138 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 138 V C 2.300 178.396 176.094 0.003 0.000 1.053 138 V CA 1.921 64.229 62.300 0.013 0.000 1.027 138 V CB -0.336 31.491 31.823 0.005 0.000 0.646 138 V HN 0.242 nan 8.190 nan 0.000 0.447 139 K N -0.568 119.829 120.400 -0.005 0.000 2.057 139 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 139 K C 2.081 178.672 176.600 -0.016 0.000 1.049 139 K CA 1.473 57.750 56.287 -0.016 0.000 0.931 139 K CB -0.391 32.094 32.500 -0.024 0.000 0.714 139 K HN 0.273 nan 8.250 nan 0.000 0.440 140 L N 1.549 122.768 121.223 -0.007 0.000 2.046 140 L HA -0.120 4.220 4.340 -0.002 0.000 0.208 140 L C 1.900 178.782 176.870 0.021 0.000 1.077 140 L CA 1.541 56.381 54.840 0.000 0.000 0.747 140 L CB -0.246 41.813 42.059 -0.000 0.000 0.896 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 I N -0.512 120.075 120.570 0.027 0.000 2.286 141 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 141 I C 2.454 178.578 176.117 0.012 0.000 1.115 141 I CA 1.289 62.611 61.300 0.036 0.000 1.392 141 I CB -0.379 37.644 38.000 0.039 0.000 1.065 141 I HN 0.255 nan 8.210 nan 0.000 0.418 142 K N 1.849 122.245 120.400 -0.007 0.000 2.026 142 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 142 K C 2.057 178.619 176.600 -0.064 0.000 1.048 142 K CA 1.721 57.993 56.287 -0.026 0.000 0.929 142 K CB -0.290 32.195 32.500 -0.025 0.000 0.713 142 K HN 0.107 nan 8.250 nan 0.000 0.439 143 K N -0.126 120.220 120.400 -0.089 0.000 2.063 143 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 143 K C 2.106 178.518 176.600 -0.313 0.000 1.048 143 K CA 1.909 58.066 56.287 -0.217 0.000 0.928 143 K CB -0.140 32.266 32.500 -0.157 0.000 0.713 143 K HN 0.200 nan 8.250 nan 0.000 0.442 144 M N -0.246 119.305 119.600 -0.082 0.000 2.159 144 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 144 M C 2.261 178.569 176.300 0.013 0.000 1.063 144 M CA 1.704 57.022 55.300 0.029 0.000 1.110 144 M CB -0.383 32.306 32.600 0.149 0.000 1.374 144 M HN 0.396 nan 8.290 nan 0.000 0.411 145 G N 0.218 109.015 108.800 -0.005 0.000 2.418 145 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 145 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 145 G C 1.010 175.906 174.900 -0.007 0.000 1.158 145 G CA 1.040 46.141 45.100 0.003 0.000 0.771 145 G HN 0.339 nan 8.290 nan 0.000 0.545 146 D N 0.138 120.512 120.400 -0.043 0.000 2.097 146 D HA -0.068 4.571 4.640 -0.002 0.000 0.195 146 D C 2.085 178.430 176.300 0.074 0.000 0.989 146 D CA 0.943 54.932 54.000 -0.018 0.000 0.827 146 D CB -0.522 40.235 40.800 -0.071 0.000 0.966 146 D HN 0.548 nan 8.370 nan 0.000 0.456 147 H N -0.434 118.650 119.070 0.022 0.000 2.321 147 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 147 H C 2.035 177.268 175.328 -0.158 0.000 1.087 147 H CA 0.215 56.277 56.048 0.023 0.000 1.319 147 H CB 0.064 29.826 29.762 -0.001 0.000 1.379 147 H HN 0.002 nan 8.280 nan 0.000 0.501 148 L N 0.506 121.740 121.223 0.018 0.000 2.012 148 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 148 L C 2.379 179.203 176.870 -0.076 0.000 1.073 148 L CA 1.794 56.599 54.840 -0.059 0.000 0.748 148 L CB -0.842 41.214 42.059 -0.005 0.000 0.891 148 L HN 0.230 nan 8.230 nan 0.000 0.431 149 T N -0.689 113.849 114.554 -0.027 0.000 2.720 149 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 149 T C 1.683 176.363 174.700 -0.033 0.000 1.037 149 T CA 1.854 63.941 62.100 -0.020 0.000 1.144 149 T CB -0.334 68.536 68.868 0.003 0.000 0.864 149 T HN 0.398 nan 8.240 nan 0.000 0.444 150 N N 0.552 119.242 118.700 -0.017 0.000 2.142 150 N HA 0.075 4.814 4.740 -0.002 0.000 0.186 150 N C 1.764 177.175 175.510 -0.165 0.000 1.023 150 N CA 0.802 53.851 53.050 -0.002 0.000 0.852 150 N CB -0.258 38.350 38.487 0.201 0.000 0.998 150 N HN 0.336 nan 8.380 nan 0.000 0.424 151 I N 0.846 121.154 120.570 -0.437 0.000 2.226 151 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 151 I C 2.131 178.118 176.117 -0.217 0.000 1.100 151 I CA 1.254 62.243 61.300 -0.519 0.000 1.374 151 I CB -0.258 37.362 38.000 -0.633 0.000 1.057 151 I HN 0.217 nan 8.210 nan 0.000 0.413 152 Q N 0.134 119.847 119.800 -0.144 0.000 2.084 152 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 152 Q C 2.324 178.296 176.000 -0.046 0.000 0.978 152 Q CA 1.419 57.178 55.803 -0.072 0.000 0.844 152 Q CB -0.211 28.498 28.738 -0.048 0.000 0.898 152 Q HN 0.354 nan 8.270 nan 0.000 0.426 153 R N 0.428 120.904 120.500 -0.040 0.000 2.152 153 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 153 R C 1.678 177.973 176.300 -0.008 0.000 1.117 153 R CA 0.888 56.979 56.100 -0.015 0.000 0.981 153 R CB 0.035 30.334 30.300 -0.002 0.000 0.870 153 R HN 0.228 nan 8.270 nan 0.000 0.451 154 L N -0.409 120.802 121.223 -0.020 0.000 2.509 154 L HA 0.006 4.345 4.340 -0.002 0.000 0.222 154 L C 1.852 178.724 176.870 0.004 0.000 1.123 154 L CA -0.094 54.747 54.840 0.002 0.000 0.856 154 L CB 0.289 42.356 42.059 0.014 0.000 0.985 154 L HN 0.034 nan 8.230 nan 0.000 0.456 155 V N -0.008 119.900 119.914 -0.010 0.000 2.223 155 V HA -0.129 3.990 4.120 -0.002 0.000 0.244 155 V C 2.137 178.237 176.094 0.010 0.000 1.045 155 V CA 1.678 63.979 62.300 0.002 0.000 1.000 155 V CB -1.294 30.526 31.823 -0.004 0.000 0.635 155 V HN 0.610 nan 8.190 nan 0.000 0.445 156 G N 0.761 109.565 108.800 0.006 0.000 2.702 156 G HA2 -0.462 3.497 3.960 -0.002 0.000 0.342 156 G HA3 -0.462 3.497 3.960 -0.002 0.000 0.342 156 G C 1.229 176.135 174.900 0.011 0.000 1.258 156 G CA 2.171 47.276 45.100 0.009 0.000 0.990 156 G HN 1.103 nan 8.290 nan 0.000 0.548 157 S N -0.872 114.835 115.700 0.013 0.000 2.511 157 S HA 0.297 4.766 4.470 -0.002 0.000 0.214 157 S C 0.948 175.557 174.600 0.016 0.000 0.997 157 S CA 1.012 59.220 58.200 0.013 0.000 0.908 157 S CB 0.522 63.728 63.200 0.011 0.000 0.803 157 S HN 0.713 nan 8.310 nan 0.000 0.504 158 Q N 1.099 120.911 119.800 0.020 0.000 2.851 158 Q HA 0.555 4.894 4.340 -0.002 0.000 0.331 158 Q C 0.669 176.690 176.000 0.034 0.000 0.979 158 Q CA -0.003 55.815 55.803 0.025 0.000 0.955 158 Q CB 1.144 29.898 28.738 0.026 0.000 1.298 158 Q HN 0.454 nan 8.270 nan 0.000 0.432 159 A N 1.239 124.079 122.820 0.034 0.000 1.933 159 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 159 A C 2.012 179.633 177.584 0.062 0.000 1.175 159 A CA 1.929 53.991 52.037 0.042 0.000 0.628 159 A CB -0.613 18.410 19.000 0.039 0.000 0.814 159 A HN 0.642 nan 8.150 nan 0.000 0.444 160 G N 0.012 108.847 108.800 0.059 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 1.504 176.464 174.900 0.100 0.000 1.183 160 G CA 1.257 46.401 45.100 0.073 0.000 0.776 160 G HN 0.542 nan 8.290 nan 0.000 0.552 161 L N 1.637 122.907 121.223 0.078 0.000 2.012 161 L HA 0.087 4.426 4.340 -0.002 0.000 0.210 161 L C 2.787 179.748 176.870 0.153 0.000 1.073 161 L CA 2.609 57.513 54.840 0.106 0.000 0.748 161 L CB -1.050 41.049 42.059 0.066 0.000 0.891 161 L HN 0.171 nan 8.230 nan 0.000 0.431 162 G N -1.340 107.524 108.800 0.107 0.000 2.418 162 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.217 162 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.217 162 G C 1.513 176.489 174.900 0.127 0.000 1.158 162 G CA 0.792 45.951 45.100 0.098 0.000 0.771 162 G HN 0.559 nan 8.290 nan 0.000 0.545 163 E N -0.819 119.460 120.200 0.132 0.000 2.072 163 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 163 E C 2.049 178.767 176.600 0.198 0.000 0.985 163 E CA 0.781 57.273 56.400 0.152 0.000 0.801 163 E CB -0.308 29.483 29.700 0.152 0.000 0.750 163 E HN 0.505 nan 8.360 nan 0.000 0.452 164 Y N 1.070 121.417 120.300 0.080 0.000 2.128 164 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 164 Y C 1.896 177.826 175.900 0.049 0.000 1.154 164 Y CA 1.812 59.949 58.100 0.061 0.000 1.149 164 Y CB -0.270 38.216 38.460 0.044 0.000 0.976 164 Y HN 0.036 nan 8.280 nan 0.000 0.505 165 L N -1.334 119.937 121.223 0.080 0.000 2.083 165 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 165 L C 2.325 179.155 176.870 -0.067 0.000 1.083 165 L CA 1.423 56.241 54.840 -0.036 0.000 0.752 165 L CB -0.722 41.382 42.059 0.075 0.000 0.899 165 L HN 0.277 nan 8.230 nan 0.000 0.433 166 F N 0.924 120.797 119.950 -0.128 0.000 2.134 166 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 166 F C 2.671 178.331 175.800 -0.234 0.000 1.097 166 F CA 1.771 59.669 58.000 -0.170 0.000 1.264 166 F CB -0.166 38.740 39.000 -0.157 0.000 1.001 166 F HN 0.073 nan 8.300 nan 0.000 0.479 167 E N 0.326 120.427 120.200 -0.165 0.000 2.110 167 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 167 E C 2.275 178.667 176.600 -0.347 0.000 0.988 167 E CA 0.926 57.165 56.400 -0.269 0.000 0.804 167 E CB -0.071 29.554 29.700 -0.124 0.000 0.745 167 E HN 0.307 nan 8.360 nan 0.000 0.458 168 R N -0.245 120.015 120.500 -0.400 0.000 2.090 168 R HA -0.029 4.310 4.340 -0.002 0.000 0.228 168 R C 2.029 178.143 176.300 -0.310 0.000 1.110 168 R CA 0.613 56.480 56.100 -0.389 0.000 0.973 168 R CB -0.173 29.811 30.300 -0.526 0.000 0.869 168 R HN 0.223 nan 8.270 nan 0.000 0.440 169 L N -0.820 120.214 121.223 -0.315 0.000 2.609 169 L HA 0.164 4.504 4.340 -0.002 0.000 0.230 169 L C 1.594 178.272 176.870 -0.321 0.000 1.087 169 L CA 1.128 55.812 54.840 -0.260 0.000 0.874 169 L CB -0.131 41.822 42.059 -0.177 0.000 1.114 169 L HN 0.027 nan 8.230 nan 0.000 0.488 170 T N -0.920 113.316 114.554 -0.530 0.000 3.071 170 T HA 0.173 4.522 4.350 -0.002 0.000 0.239 170 T C 0.927 175.260 174.700 -0.612 0.000 0.997 170 T CA 0.105 61.814 62.100 -0.650 0.000 1.134 170 T CB 0.431 68.599 68.868 -1.167 0.000 0.928 170 T HN -0.136 nan 8.240 nan 0.000 0.453 171 L N 2.839 123.643 121.223 -0.697 0.000 2.998 171 L HA 0.353 4.692 4.340 -0.002 0.000 0.234 171 L C 0.503 177.213 176.870 -0.267 0.000 1.350 171 L CA -0.049 54.502 54.840 -0.482 0.000 1.202 171 L CB -1.229 40.512 42.059 -0.531 0.000 1.583 171 L HN 0.116 nan 8.230 nan 0.000 0.456 172 K N 0.401 120.652 120.400 -0.250 0.000 2.336 172 K HA 0.210 4.529 4.320 -0.002 0.000 0.262 172 K C -0.025 176.479 176.600 -0.161 0.000 0.992 172 K CA 0.033 56.188 56.287 -0.219 0.000 0.927 172 K CB 0.498 32.860 32.500 -0.230 0.000 0.956 172 K HN 0.433 nan 8.250 nan 0.000 0.495 173 H N -1.625 117.292 119.070 -0.255 0.000 2.908 173 H HA 0.462 5.017 4.556 -0.002 0.000 0.350 173 H C -0.920 174.281 175.328 -0.213 0.000 1.217 173 H CA -0.902 54.975 56.048 -0.285 0.000 1.168 173 H CB 1.126 30.521 29.762 -0.610 0.000 1.891 173 H HN 0.593 nan 8.280 nan 0.000 0.566 174 D N 0.000 120.390 120.400 -0.017 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 174 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 174 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683