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 2zg7_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 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 -0.004 0.000 0.593 2 S N 3.454 119.148 115.700 -0.011 0.000 2.535 2 S HA 0.526 4.995 4.470 -0.002 0.000 0.272 2 S C -0.438 174.151 174.600 -0.019 0.000 1.149 2 S CA -0.432 57.757 58.200 -0.018 0.000 0.888 2 S CB 1.906 65.094 63.200 -0.021 0.000 1.110 2 S HN 0.725 nan 8.310 nan 0.000 0.463 3 Q N 2.618 122.403 119.800 -0.024 0.000 2.194 3 Q HA 0.351 4.690 4.340 -0.002 0.000 0.214 3 Q C 1.185 177.167 176.000 -0.030 0.000 0.838 3 Q CA 0.163 55.952 55.803 -0.023 0.000 0.972 3 Q CB 0.330 29.055 28.738 -0.020 0.000 1.131 3 Q HN 0.841 nan 8.270 nan 0.000 0.498 4 I N -3.866 116.679 120.570 -0.041 0.000 4.323 4 I HA 0.285 4.454 4.170 -0.002 0.000 0.328 4 I C 0.740 176.818 176.117 -0.065 0.000 1.310 4 I CA -0.489 60.776 61.300 -0.057 0.000 1.186 4 I CB 0.406 38.361 38.000 -0.076 0.000 1.130 4 I HN -0.141 nan 8.210 nan 0.000 0.411 5 R N 3.116 123.586 120.500 -0.049 0.000 2.484 5 R HA 0.144 4.483 4.340 -0.002 0.000 0.293 5 R C -0.490 175.801 176.300 -0.015 0.000 1.023 5 R CA 0.510 56.589 56.100 -0.035 0.000 1.037 5 R CB 0.359 30.666 30.300 0.011 0.000 0.951 5 R HN 0.512 nan 8.270 nan 0.000 0.418 6 Q N 3.686 123.479 119.800 -0.012 0.000 2.281 6 Q HA 0.055 4.394 4.340 -0.002 0.000 0.263 6 Q C -0.933 175.087 176.000 0.033 0.000 0.989 6 Q CA -0.398 55.406 55.803 0.001 0.000 0.852 6 Q CB 1.185 29.908 28.738 -0.025 0.000 1.337 6 Q HN 0.935 nan 8.270 nan 0.000 0.418 7 N N 2.919 121.646 118.700 0.046 0.000 2.725 7 N HA -0.265 4.474 4.740 -0.002 0.000 0.249 7 N C -1.752 173.834 175.510 0.127 0.000 1.103 7 N CA 0.498 53.584 53.050 0.059 0.000 0.707 7 N CB -0.335 38.178 38.487 0.044 0.000 1.043 7 N HN 0.556 nan 8.380 nan 0.000 0.553 8 Y N 1.595 121.870 120.300 -0.042 0.000 2.447 8 Y HA 0.345 4.895 4.550 -0.001 0.000 0.325 8 Y C 0.185 176.059 175.900 -0.042 0.000 0.976 8 Y CA -0.508 57.563 58.100 -0.048 0.000 1.280 8 Y CB 0.556 38.978 38.460 -0.064 0.000 1.104 8 Y HN 0.192 nan 8.280 nan 0.000 0.486 9 S N 1.459 116.992 115.700 -0.278 0.000 2.593 9 S HA 0.067 4.536 4.470 -0.002 0.000 0.269 9 S C 1.345 175.760 174.600 -0.310 0.000 1.334 9 S CA 0.068 58.133 58.200 -0.225 0.000 1.015 9 S CB 1.164 64.261 63.200 -0.172 0.000 0.912 9 S HN 0.787 nan 8.310 nan 0.000 0.541 10 T N -0.403 114.045 114.554 -0.176 0.000 2.833 10 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 10 T C 1.258 175.856 174.700 -0.170 0.000 1.054 10 T CA 1.515 63.524 62.100 -0.152 0.000 1.135 10 T CB -0.719 68.097 68.868 -0.085 0.000 0.869 10 T HN 0.696 nan 8.240 nan 0.000 0.466 11 E N 0.938 121.043 120.200 -0.158 0.000 2.051 11 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 11 E C 2.400 178.895 176.600 -0.174 0.000 0.991 11 E CA 1.025 57.345 56.400 -0.134 0.000 0.799 11 E CB -0.669 28.968 29.700 -0.104 0.000 0.748 11 E HN 0.356 nan 8.360 nan 0.000 0.449 12 V N 0.990 120.743 119.914 -0.269 0.000 2.307 12 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 12 V C 2.372 178.251 176.094 -0.358 0.000 1.045 12 V CA 2.073 64.179 62.300 -0.323 0.000 1.024 12 V CB -0.462 31.098 31.823 -0.437 0.000 0.651 12 V HN 0.336 nan 8.190 nan 0.000 0.449 13 E N 0.409 120.304 120.200 -0.507 0.000 2.070 13 E HA -0.282 4.067 4.350 -0.002 0.000 0.197 13 E C 2.194 178.719 176.600 -0.125 0.000 1.004 13 E CA 1.725 57.966 56.400 -0.266 0.000 0.805 13 E CB -0.252 29.341 29.700 -0.178 0.000 0.744 13 E HN 0.558 nan 8.360 nan 0.000 0.451 14 A N 1.071 123.815 122.820 -0.126 0.000 1.902 14 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 14 A C 2.400 179.943 177.584 -0.068 0.000 1.181 14 A CA 1.813 53.801 52.037 -0.083 0.000 0.623 14 A CB -0.751 18.206 19.000 -0.072 0.000 0.818 14 A HN 0.438 nan 8.150 nan 0.000 0.443 15 A N -0.636 122.139 122.820 -0.075 0.000 1.930 15 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 15 A C 2.207 179.768 177.584 -0.038 0.000 1.175 15 A CA 1.641 53.649 52.037 -0.048 0.000 0.627 15 A CB -0.813 18.157 19.000 -0.050 0.000 0.815 15 A HN 0.351 nan 8.150 nan 0.000 0.443 16 V N 0.719 120.602 119.914 -0.051 0.000 2.295 16 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 16 V C 2.191 178.257 176.094 -0.046 0.000 1.049 16 V CA 2.350 64.627 62.300 -0.038 0.000 1.024 16 V CB -1.133 30.686 31.823 -0.005 0.000 0.648 16 V HN 0.665 nan 8.190 nan 0.000 0.447 17 N N -0.254 118.407 118.700 -0.065 0.000 2.104 17 N HA -0.240 4.499 4.740 -0.002 0.000 0.190 17 N C 2.058 177.543 175.510 -0.042 0.000 1.024 17 N CA 1.416 54.409 53.050 -0.095 0.000 0.853 17 N CB -0.241 38.173 38.487 -0.121 0.000 1.008 17 N HN 0.386 nan 8.380 nan 0.000 0.424 18 R N 0.830 121.319 120.500 -0.018 0.000 2.091 18 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 18 R C 2.080 178.414 176.300 0.056 0.000 1.136 18 R CA 1.099 57.209 56.100 0.017 0.000 0.959 18 R CB -0.306 30.001 30.300 0.012 0.000 0.856 18 R HN 0.171 nan 8.270 nan 0.000 0.437 19 L N 0.581 121.835 121.223 0.053 0.000 2.093 19 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 19 L C 2.141 179.122 176.870 0.185 0.000 1.085 19 L CA 1.323 56.233 54.840 0.116 0.000 0.755 19 L CB -0.290 41.793 42.059 0.039 0.000 0.904 19 L HN 0.026 nan 8.230 nan 0.000 0.435 20 V N -0.034 119.937 119.914 0.095 0.000 2.287 20 V HA -0.353 3.766 4.120 -0.002 0.000 0.248 20 V C 2.377 178.595 176.094 0.207 0.000 1.053 20 V CA 2.107 64.490 62.300 0.139 0.000 1.027 20 V CB -0.912 30.948 31.823 0.062 0.000 0.646 20 V HN 0.608 nan 8.190 nan 0.000 0.447 21 N N -0.309 118.483 118.700 0.155 0.000 2.120 21 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 21 N C 1.635 177.243 175.510 0.163 0.000 1.024 21 N CA 1.280 54.425 53.050 0.158 0.000 0.852 21 N CB -0.210 38.345 38.487 0.113 0.000 1.003 21 N HN 0.325 nan 8.380 nan 0.000 0.424 22 L N -0.464 120.856 121.223 0.163 0.000 2.046 22 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 22 L C 1.531 178.471 176.870 0.117 0.000 1.077 22 L CA 1.574 56.488 54.840 0.124 0.000 0.747 22 L CB -0.746 41.382 42.059 0.114 0.000 0.896 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 Y N -0.935 119.432 120.300 0.112 0.000 2.200 23 Y HA -0.200 4.349 4.550 -0.002 0.000 0.290 23 Y C 2.339 178.328 175.900 0.148 0.000 1.137 23 Y CA 1.544 59.732 58.100 0.147 0.000 1.163 23 Y CB -0.312 38.255 38.460 0.179 0.000 0.988 23 Y HN 0.104 nan 8.280 nan 0.000 0.518 24 L N -0.815 120.578 121.223 0.283 0.000 2.093 24 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 24 L C 2.455 179.430 176.870 0.176 0.000 1.085 24 L CA 1.256 56.218 54.840 0.204 0.000 0.755 24 L CB -0.470 41.693 42.059 0.174 0.000 0.904 24 L HN 0.117 nan 8.230 nan 0.000 0.435 25 R N -0.048 120.547 120.500 0.159 0.000 2.081 25 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 25 R C 2.455 178.814 176.300 0.098 0.000 1.131 25 R CA 1.435 57.629 56.100 0.157 0.000 0.960 25 R CB -0.480 29.883 30.300 0.105 0.000 0.856 25 R HN 0.363 nan 8.270 nan 0.000 0.436 26 A N 0.155 122.988 122.820 0.022 0.000 1.902 26 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 26 A C 2.172 179.755 177.584 -0.000 0.000 1.181 26 A CA 1.853 53.830 52.037 -0.101 0.000 0.623 26 A CB -0.706 18.217 19.000 -0.127 0.000 0.818 26 A HN 0.326 nan 8.150 nan 0.000 0.443 27 S N -1.917 113.884 115.700 0.168 0.000 2.359 27 S HA -0.208 4.261 4.470 -0.002 0.000 0.224 27 S C 1.959 176.724 174.600 0.276 0.000 1.035 27 S CA 1.733 60.087 58.200 0.256 0.000 1.018 27 S CB -0.536 62.800 63.200 0.226 0.000 0.876 27 S HN 0.604 nan 8.310 nan 0.000 0.448 28 Y N 2.396 122.744 120.300 0.079 0.000 2.181 28 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 28 Y C 2.686 178.616 175.900 0.050 0.000 1.146 28 Y CA 1.779 59.926 58.100 0.078 0.000 1.164 28 Y CB -1.253 37.248 38.460 0.067 0.000 0.982 28 Y HN 0.277 nan 8.280 nan 0.000 0.515 29 T N -0.092 114.467 114.554 0.007 0.000 2.684 29 T HA -0.236 4.113 4.350 -0.002 0.000 0.267 29 T C 1.629 176.147 174.700 -0.304 0.000 1.036 29 T CA 2.008 63.980 62.100 -0.213 0.000 1.148 29 T CB -0.625 68.026 68.868 -0.362 0.000 0.863 29 T HN 0.313 nan 8.240 nan 0.000 0.436 30 Y N 0.739 120.982 120.300 -0.095 0.000 2.293 30 Y HA 0.062 4.611 4.550 -0.001 0.000 0.291 30 Y C 2.107 178.016 175.900 0.016 0.000 1.137 30 Y CA -0.145 57.892 58.100 -0.104 0.000 1.202 30 Y CB -0.830 37.633 38.460 0.004 0.000 0.990 30 Y HN 0.112 nan 8.280 nan 0.000 0.537 31 L N -0.863 120.524 121.223 0.273 0.000 2.042 31 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 31 L C 2.611 179.699 176.870 0.365 0.000 1.076 31 L CA 2.112 57.160 54.840 0.346 0.000 0.749 31 L CB -1.012 41.293 42.059 0.410 0.000 0.893 31 L HN 0.182 nan 8.230 nan 0.000 0.432 32 S N -1.084 114.749 115.700 0.222 0.000 2.368 32 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 32 S C 2.067 176.806 174.600 0.232 0.000 1.029 32 S CA 1.456 59.817 58.200 0.269 0.000 0.988 32 S CB -0.408 62.953 63.200 0.268 0.000 0.838 32 S HN 0.461 nan 8.310 nan 0.000 0.462 33 L N 0.949 122.052 121.223 -0.200 0.000 2.012 33 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 33 L C 2.819 179.838 176.870 0.247 0.000 1.073 33 L CA 1.433 56.007 54.840 -0.442 0.000 0.748 33 L CB -1.040 40.371 42.059 -1.079 0.000 0.891 33 L HN 0.504 nan 8.230 nan 0.000 0.431 34 G N -0.678 108.283 108.800 0.267 0.000 2.446 34 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G C 1.349 176.340 174.900 0.151 0.000 1.168 34 G CA 0.689 45.943 45.100 0.257 0.000 0.771 34 G HN 0.225 nan 8.290 nan 0.000 0.551 35 F N -0.622 119.495 119.950 0.278 0.000 2.325 35 F HA 0.077 4.603 4.527 -0.002 0.000 0.299 35 F C 2.271 178.207 175.800 0.225 0.000 1.090 35 F CA 0.615 58.751 58.000 0.227 0.000 1.392 35 F CB -0.471 38.640 39.000 0.186 0.000 1.053 35 F HN 0.234 nan 8.300 nan 0.000 0.521 36 Y N -0.280 120.192 120.300 0.288 0.000 2.165 36 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 36 Y C 1.858 177.740 175.900 -0.030 0.000 1.155 36 Y CA 1.544 59.715 58.100 0.118 0.000 1.164 36 Y CB -0.899 37.643 38.460 0.138 0.000 0.978 36 Y HN 0.006 nan 8.280 nan 0.000 0.513 37 F N 0.118 120.145 119.950 0.128 0.000 2.604 37 F HA -0.033 4.493 4.527 -0.001 0.000 0.298 37 F C 1.873 177.651 175.800 -0.037 0.000 1.131 37 F CA 1.451 59.448 58.000 -0.006 0.000 1.457 37 F CB -0.339 38.751 39.000 0.150 0.000 1.095 37 F HN 0.154 nan 8.300 nan 0.000 0.574 38 D N -0.143 120.332 120.400 0.125 0.000 2.349 38 D HA -0.009 4.630 4.640 -0.002 0.000 0.215 38 D C 0.691 177.037 176.300 0.076 0.000 1.016 38 D CA 0.063 54.123 54.000 0.100 0.000 0.870 38 D CB 0.125 40.996 40.800 0.118 0.000 0.917 38 D HN 0.013 nan 8.370 nan 0.000 0.524 39 R N 0.392 120.891 120.500 -0.003 0.000 2.640 39 R HA 0.036 4.375 4.340 -0.002 0.000 0.270 39 R C 1.085 177.369 176.300 -0.028 0.000 1.024 39 R CA 0.707 56.788 56.100 -0.032 0.000 1.085 39 R CB 0.417 30.629 30.300 -0.146 0.000 0.963 39 R HN 0.328 nan 8.270 nan 0.000 0.426 40 D N 0.831 121.232 120.400 0.002 0.000 2.263 40 D HA -0.191 4.448 4.640 -0.002 0.000 0.208 40 D C 0.645 176.939 176.300 -0.011 0.000 0.971 40 D CA 1.181 55.186 54.000 0.007 0.000 0.867 40 D CB 0.079 40.890 40.800 0.018 0.000 0.929 40 D HN 0.613 nan 8.370 nan 0.000 0.492 41 D N -0.005 120.374 120.400 -0.035 0.000 2.328 41 D HA -0.019 4.620 4.640 -0.002 0.000 0.221 41 D C 1.329 177.585 176.300 -0.075 0.000 1.072 41 D CA -0.070 53.906 54.000 -0.040 0.000 0.850 41 D CB 0.482 41.263 40.800 -0.032 0.000 0.922 41 D HN 0.362 nan 8.370 nan 0.000 0.516 42 V N 0.097 119.943 119.914 -0.114 0.000 3.134 42 V HA 0.403 4.522 4.120 -0.002 0.000 0.222 42 V C 0.969 177.060 176.094 -0.005 0.000 1.247 42 V CA 0.325 62.538 62.300 -0.146 0.000 1.281 42 V CB -0.589 30.944 31.823 -0.483 0.000 1.169 42 V HN 0.315 nan 8.190 nan 0.000 0.512 43 A N 0.908 123.733 122.820 0.007 0.000 2.578 43 A HA -0.191 4.128 4.320 -0.002 0.000 0.298 43 A C -0.170 177.478 177.584 0.106 0.000 1.472 43 A CA 0.808 52.881 52.037 0.060 0.000 0.734 43 A CB -2.024 17.007 19.000 0.051 0.000 1.091 43 A HN 0.481 nan 8.150 nan 0.000 0.426 44 L N 0.440 121.753 121.223 0.150 0.000 2.408 44 L HA 0.305 4.644 4.340 -0.002 0.000 0.257 44 L C 1.205 178.085 176.870 0.017 0.000 1.053 44 L CA -0.673 54.244 54.840 0.129 0.000 0.922 44 L CB 1.017 43.213 42.059 0.227 0.000 1.261 44 L HN 0.429 nan 8.230 nan 0.000 0.458 45 E N 1.645 121.815 120.200 -0.050 0.000 2.150 45 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 45 E C 1.961 178.164 176.600 -0.662 0.000 0.985 45 E CA 1.133 57.372 56.400 -0.268 0.000 0.814 45 E CB 0.275 29.913 29.700 -0.103 0.000 0.752 45 E HN 0.806 nan 8.360 nan 0.000 0.466 46 G N 1.079 109.692 108.800 -0.311 0.000 2.450 46 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 46 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 46 G C 1.788 176.435 174.900 -0.421 0.000 1.130 46 G CA 1.006 45.841 45.100 -0.442 0.000 0.760 46 G HN 0.199 nan 8.290 nan 0.000 0.557 47 V N 0.274 119.971 119.914 -0.361 0.000 2.407 47 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 47 V C 2.939 178.915 176.094 -0.197 0.000 1.041 47 V CA 1.309 63.354 62.300 -0.425 0.000 1.040 47 V CB -0.759 30.625 31.823 -0.732 0.000 0.671 47 V HN 0.603 nan 8.190 nan 0.000 0.455 48 C N 1.099 120.345 119.300 -0.090 0.000 2.376 48 C HA -0.277 4.182 4.460 -0.002 0.000 0.275 48 C C 2.876 177.865 174.990 -0.001 0.000 1.200 48 C CA 2.036 61.061 59.018 0.011 0.000 1.756 48 C CB -1.316 26.381 27.740 -0.070 0.000 2.050 48 C HN 0.710 nan 8.230 nan 0.000 0.460 49 H N -0.911 118.132 119.070 -0.045 0.000 2.389 49 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 49 H C 2.059 177.326 175.328 -0.103 0.000 1.081 49 H CA 1.796 57.796 56.048 -0.080 0.000 1.345 49 H CB -1.323 28.379 29.762 -0.100 0.000 1.393 49 H HN 0.669 nan 8.280 nan 0.000 0.520 50 F N 1.310 121.123 119.950 -0.229 0.000 2.069 50 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 50 F C 1.959 177.540 175.800 -0.365 0.000 1.113 50 F CA 1.301 59.072 58.000 -0.382 0.000 1.214 50 F CB -0.516 38.101 39.000 -0.639 0.000 0.978 50 F HN -0.077 nan 8.300 nan 0.000 0.474 51 F N 0.217 120.116 119.950 -0.086 0.000 2.259 51 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 51 F C 2.614 178.307 175.800 -0.178 0.000 1.088 51 F CA 1.109 58.994 58.000 -0.192 0.000 1.358 51 F CB -0.982 38.056 39.000 0.063 0.000 1.040 51 F HN -0.091 nan 8.300 nan 0.000 0.505 52 R N 1.055 121.594 120.500 0.064 0.000 2.081 52 R HA -0.197 4.143 4.340 -0.002 0.000 0.235 52 R C 2.111 178.385 176.300 -0.044 0.000 1.131 52 R CA 1.805 57.920 56.100 0.025 0.000 0.960 52 R CB -0.422 29.878 30.300 -0.000 0.000 0.856 52 R HN 0.281 nan 8.270 nan 0.000 0.436 53 E N 0.762 120.884 120.200 -0.130 0.000 2.077 53 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 53 E C 2.140 178.602 176.600 -0.230 0.000 0.989 53 E CA 1.326 57.622 56.400 -0.172 0.000 0.800 53 E CB -0.388 29.184 29.700 -0.212 0.000 0.746 53 E HN 0.410 nan 8.360 nan 0.000 0.452 54 L N -0.116 120.866 121.223 -0.402 0.000 2.093 54 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 54 L C 2.545 179.289 176.870 -0.211 0.000 1.085 54 L CA 0.972 55.497 54.840 -0.525 0.000 0.755 54 L CB -0.636 40.704 42.059 -1.198 0.000 0.904 54 L HN 0.252 nan 8.230 nan 0.000 0.435 55 A N 0.027 122.828 122.820 -0.032 0.000 1.908 55 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 55 A C 2.257 179.913 177.584 0.120 0.000 1.181 55 A CA 2.047 54.191 52.037 0.178 0.000 0.627 55 A CB -0.534 18.595 19.000 0.215 0.000 0.818 55 A HN 0.497 nan 8.150 nan 0.000 0.445 56 E N -0.133 120.097 120.200 0.049 0.000 2.051 56 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 56 E C 1.914 178.540 176.600 0.042 0.000 0.991 56 E CA 1.401 57.826 56.400 0.041 0.000 0.799 56 E CB -0.184 29.519 29.700 0.004 0.000 0.748 56 E HN 0.739 nan 8.360 nan 0.000 0.449 57 E N 0.054 120.257 120.200 0.005 0.000 2.085 57 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 57 E C 2.132 178.805 176.600 0.122 0.000 0.994 57 E CA 1.005 57.414 56.400 0.016 0.000 0.801 57 E CB 0.076 29.748 29.700 -0.046 0.000 0.743 57 E HN 0.097 nan 8.360 nan 0.000 0.453 58 K N 0.670 121.179 120.400 0.182 0.000 2.103 58 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 58 K C 2.028 178.833 176.600 0.342 0.000 1.052 58 K CA 0.586 57.076 56.287 0.339 0.000 0.945 58 K CB -0.335 32.343 32.500 0.297 0.000 0.722 58 K HN 0.074 nan 8.250 nan 0.000 0.443 59 R N 1.803 122.436 120.500 0.220 0.000 2.083 59 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 59 R C 1.716 178.106 176.300 0.151 0.000 1.137 59 R CA 1.692 57.897 56.100 0.176 0.000 0.951 59 R CB -0.039 30.335 30.300 0.123 0.000 0.851 59 R HN 0.279 nan 8.270 nan 0.000 0.434 60 E N -0.997 119.271 120.200 0.113 0.000 2.110 60 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 60 E C 1.897 178.535 176.600 0.065 0.000 0.988 60 E CA 1.083 57.520 56.400 0.063 0.000 0.804 60 E CB -0.250 29.460 29.700 0.015 0.000 0.745 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 G N 1.210 110.079 108.800 0.116 0.000 2.418 61 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 61 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 61 G C 1.694 176.676 174.900 0.137 0.000 1.158 61 G CA 0.872 46.038 45.100 0.110 0.000 0.771 61 G HN 0.353 nan 8.290 nan 0.000 0.545 62 A N 0.896 123.819 122.820 0.172 0.000 1.908 62 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 62 A C 2.164 179.838 177.584 0.151 0.000 1.181 62 A CA 1.998 54.134 52.037 0.164 0.000 0.627 62 A CB -0.453 18.692 19.000 0.242 0.000 0.818 62 A HN 0.467 nan 8.150 nan 0.000 0.445 63 E N -0.607 119.676 120.200 0.138 0.000 2.077 63 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 63 E C 2.374 179.040 176.600 0.111 0.000 0.989 63 E CA 1.121 57.589 56.400 0.114 0.000 0.800 63 E CB -0.190 29.558 29.700 0.080 0.000 0.746 63 E HN 0.524 nan 8.360 nan 0.000 0.452 64 R N 0.426 121.001 120.500 0.125 0.000 2.081 64 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 64 R C 2.545 179.036 176.300 0.319 0.000 1.131 64 R CA 0.916 57.120 56.100 0.173 0.000 0.960 64 R CB -0.422 29.930 30.300 0.087 0.000 0.856 64 R HN 0.188 nan 8.270 nan 0.000 0.436 65 L N 0.699 122.115 121.223 0.321 0.000 2.042 65 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 65 L C 2.417 179.309 176.870 0.036 0.000 1.076 65 L CA 1.273 56.218 54.840 0.175 0.000 0.749 65 L CB -0.392 41.677 42.059 0.016 0.000 0.893 65 L HN 0.187 nan 8.230 nan 0.000 0.432 66 L N -0.473 120.787 121.223 0.062 0.000 2.056 66 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 66 L C 2.674 179.548 176.870 0.007 0.000 1.078 66 L CA 1.199 56.059 54.840 0.033 0.000 0.749 66 L CB -0.439 41.687 42.059 0.111 0.000 0.901 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 K N 0.007 120.424 120.400 0.029 0.000 2.063 67 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 67 K C 2.288 178.852 176.600 -0.061 0.000 1.048 67 K CA 1.456 57.745 56.287 0.004 0.000 0.928 67 K CB -0.088 32.431 32.500 0.033 0.000 0.713 67 K HN 0.131 nan 8.250 nan 0.000 0.442 68 M N 1.137 120.670 119.600 -0.111 0.000 2.117 68 M HA -0.209 4.270 4.480 -0.002 0.000 0.262 68 M C 2.136 178.251 176.300 -0.307 0.000 1.065 68 M CA 1.831 56.947 55.300 -0.306 0.000 1.114 68 M CB -0.454 31.648 32.600 -0.829 0.000 1.361 68 M HN 0.224 nan 8.290 nan 0.000 0.408 69 Q N 0.998 120.669 119.800 -0.215 0.000 2.077 69 Q HA -0.205 4.134 4.340 -0.002 0.000 0.206 69 Q C 1.585 177.466 176.000 -0.198 0.000 0.989 69 Q CA 2.505 58.207 55.803 -0.169 0.000 0.853 69 Q CB -0.324 28.366 28.738 -0.079 0.000 0.907 69 Q HN 0.522 nan 8.270 nan 0.000 0.418 70 N N -0.259 118.359 118.700 -0.137 0.000 2.188 70 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 70 N C 1.599 177.014 175.510 -0.158 0.000 1.018 70 N CA 1.271 54.250 53.050 -0.117 0.000 0.858 70 N CB -0.140 38.309 38.487 -0.062 0.000 0.989 70 N HN 0.434 nan 8.380 nan 0.000 0.426 71 Q N -0.076 119.615 119.800 -0.182 0.000 2.170 71 Q HA 0.012 4.351 4.340 -0.002 0.000 0.203 71 Q C 1.343 177.167 176.000 -0.293 0.000 0.976 71 Q CA 0.899 56.585 55.803 -0.196 0.000 0.858 71 Q CB 0.136 28.772 28.738 -0.169 0.000 0.907 71 Q HN 0.175 nan 8.270 nan 0.000 0.433 72 R N -1.008 119.226 120.500 -0.443 0.000 2.276 72 R HA 0.069 4.408 4.340 -0.002 0.000 0.196 72 R C 1.178 177.193 176.300 -0.476 0.000 0.961 72 R CA 0.852 56.565 56.100 -0.646 0.000 1.024 72 R CB 0.361 29.847 30.300 -1.358 0.000 0.940 72 R HN 0.441 nan 8.270 nan 0.000 0.480 73 G N -0.066 108.555 108.800 -0.300 0.000 2.157 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G C 0.529 175.392 174.900 -0.061 0.000 0.982 73 G CA 0.070 45.082 45.100 -0.146 0.000 0.650 73 G HN 0.605 nan 8.290 nan 0.000 0.527 74 G N -0.799 107.963 108.800 -0.062 0.000 2.616 74 G HA2 0.567 4.526 3.960 -0.002 0.000 0.268 74 G HA3 0.567 4.526 3.960 -0.002 0.000 0.268 74 G C -0.131 174.778 174.900 0.016 0.000 1.213 74 G CA -0.576 44.592 45.100 0.114 0.000 0.926 74 G HN 0.316 nan 8.290 nan 0.000 0.523 75 R N -0.149 120.359 120.500 0.013 0.000 2.439 75 R HA 0.494 4.833 4.340 -0.002 0.000 0.310 75 R C 0.030 176.283 176.300 -0.078 0.000 0.955 75 R CA -0.733 55.350 56.100 -0.027 0.000 0.853 75 R CB 1.362 31.652 30.300 -0.017 0.000 1.171 75 R HN 0.655 nan 8.270 nan 0.000 0.449 76 A N 4.588 127.337 122.820 -0.120 0.000 2.520 76 A HA 0.331 4.650 4.320 -0.002 0.000 0.245 76 A C -0.135 177.250 177.584 -0.331 0.000 1.072 76 A CA 0.203 52.063 52.037 -0.295 0.000 0.761 76 A CB 0.173 18.973 19.000 -0.333 0.000 1.004 76 A HN 0.631 nan 8.150 nan 0.000 0.499 77 L N 2.559 123.523 121.223 -0.432 0.000 2.406 77 L HA 0.495 4.834 4.340 -0.002 0.000 0.272 77 L C -1.226 175.411 176.870 -0.388 0.000 0.980 77 L CA -0.327 54.343 54.840 -0.284 0.000 0.831 77 L CB 1.702 43.688 42.059 -0.121 0.000 1.253 77 L HN 0.682 nan 8.230 nan 0.000 0.406 78 F N 1.697 121.657 119.950 0.016 0.000 2.422 78 F HA 0.526 5.052 4.527 -0.002 0.000 0.333 78 F C 0.469 176.280 175.800 0.018 0.000 1.095 78 F CA -0.475 57.536 58.000 0.019 0.000 1.038 78 F CB 1.423 40.432 39.000 0.015 0.000 1.156 78 F HN 0.364 nan 8.300 nan 0.000 0.483 79 Q N 0.881 120.806 119.800 0.208 0.000 2.378 79 Q HA 0.286 4.625 4.340 -0.002 0.000 0.276 79 Q C -1.053 175.019 176.000 0.119 0.000 1.083 79 Q CA -0.998 54.881 55.803 0.127 0.000 0.856 79 Q CB 1.473 30.261 28.738 0.083 0.000 1.383 79 Q HN 0.513 nan 8.270 nan 0.000 0.458 80 D N 1.087 121.536 120.400 0.083 0.000 2.506 80 D HA 0.031 4.670 4.640 -0.002 0.000 0.234 80 D C -0.157 176.192 176.300 0.082 0.000 1.143 80 D CA 0.609 54.650 54.000 0.069 0.000 0.871 80 D CB 0.601 41.435 40.800 0.057 0.000 1.190 80 D HN 0.221 nan 8.370 nan 0.000 0.459 81 L N 2.528 123.796 121.223 0.076 0.000 2.262 81 L HA 0.140 4.479 4.340 -0.002 0.000 0.288 81 L C 0.923 177.889 176.870 0.161 0.000 1.035 81 L CA -0.722 54.182 54.840 0.106 0.000 0.820 81 L CB 0.766 42.856 42.059 0.051 0.000 1.204 81 L HN 0.278 nan 8.230 nan 0.000 0.424 82 Q N 3.836 123.726 119.800 0.151 0.000 2.364 82 Q HA 0.183 4.522 4.340 -0.002 0.000 0.267 82 Q C -0.350 175.766 176.000 0.193 0.000 0.999 82 Q CA -0.583 55.303 55.803 0.138 0.000 0.886 82 Q CB 0.845 29.633 28.738 0.083 0.000 1.243 82 Q HN 0.524 nan 8.270 nan 0.000 0.415 83 K N 1.819 122.301 120.400 0.136 0.000 2.336 83 K HA 0.266 4.585 4.320 -0.002 0.000 0.262 83 K C -2.386 174.167 176.600 -0.077 0.000 0.992 83 K CA -1.280 55.008 56.287 0.000 0.000 0.927 83 K CB -0.296 32.189 32.500 -0.025 0.000 0.956 83 K HN 0.313 nan 8.250 nan 0.000 0.495 84 P HA -0.080 nan 4.420 nan 0.000 0.269 84 P C 0.294 177.572 177.300 -0.038 0.000 1.217 84 P CA -0.163 62.915 63.100 -0.037 0.000 0.783 84 P CB 0.731 32.476 31.700 0.075 0.000 0.898 85 S N -0.385 115.326 115.700 0.019 0.000 2.474 85 S HA -0.066 4.403 4.470 -0.002 0.000 0.235 85 S C 0.565 174.987 174.600 -0.296 0.000 0.997 85 S CA 0.722 58.869 58.200 -0.088 0.000 0.949 85 S CB -0.353 62.837 63.200 -0.017 0.000 0.766 85 S HN 0.407 nan 8.310 nan 0.000 0.517 86 Q N 0.119 119.546 119.800 -0.621 0.000 2.423 86 Q HA 0.408 4.747 4.340 -0.002 0.000 0.278 86 Q C -0.696 174.746 176.000 -0.930 0.000 1.097 86 Q CA -0.572 54.641 55.803 -0.984 0.000 0.809 86 Q CB 1.934 29.646 28.738 -1.710 0.000 1.391 86 Q HN 0.132 nan 8.270 nan 0.000 0.428 87 D N 0.549 120.550 120.400 -0.665 0.000 2.277 87 D HA -0.025 4.614 4.640 -0.002 0.000 0.209 87 D C 0.028 176.019 176.300 -0.515 0.000 0.970 87 D CA 0.955 54.693 54.000 -0.438 0.000 0.874 87 D CB 0.828 41.483 40.800 -0.240 0.000 0.982 87 D HN 0.552 nan 8.370 nan 0.000 0.504 88 E N -1.003 118.769 120.200 -0.714 0.000 2.266 88 E HA 0.331 4.680 4.350 -0.002 0.000 0.268 88 E C -0.833 175.120 176.600 -1.079 0.000 0.879 88 E CA -0.873 55.086 56.400 -0.735 0.000 0.762 88 E CB 0.589 30.131 29.700 -0.263 0.000 1.199 88 E HN -0.062 nan 8.360 nan 0.000 0.422 89 W N 2.910 123.387 121.300 -1.371 0.000 3.132 89 W HA 0.486 5.146 4.660 -0.001 0.000 0.364 89 W C 1.052 177.310 176.519 -0.435 0.000 1.129 89 W CA 0.317 57.163 57.345 -0.832 0.000 1.815 89 W CB 0.856 29.870 29.460 -0.743 0.000 1.099 89 W HN 1.097 nan 8.180 nan 0.000 0.605 90 G N 1.104 109.801 108.800 -0.171 0.000 2.527 90 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.268 90 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.268 90 G C 0.410 175.484 174.900 0.289 0.000 1.175 90 G CA 0.387 45.550 45.100 0.106 0.000 0.962 90 G HN 0.263 nan 8.290 nan 0.000 0.560 91 T N -2.748 111.969 114.554 0.271 0.000 2.847 91 T HA 0.564 4.913 4.350 -0.002 0.000 0.279 91 T C 1.637 176.628 174.700 0.485 0.000 0.984 91 T CA 0.989 63.289 62.100 0.334 0.000 0.988 91 T CB 1.069 70.056 68.868 0.198 0.000 1.040 91 T HN 1.023 nan 8.240 nan 0.000 0.528 92 T N 0.934 115.760 114.554 0.454 0.000 2.699 92 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 92 T C 1.807 176.603 174.700 0.160 0.000 1.036 92 T CA 1.463 63.732 62.100 0.282 0.000 1.147 92 T CB -0.496 68.413 68.868 0.068 0.000 0.862 92 T HN 0.477 nan 8.240 nan 0.000 0.446 93 L N 1.789 123.066 121.223 0.091 0.000 2.012 93 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 93 L C 1.920 178.855 176.870 0.109 0.000 1.073 93 L CA 1.908 56.771 54.840 0.039 0.000 0.748 93 L CB -0.879 41.187 42.059 0.011 0.000 0.891 93 L HN 0.107 nan 8.230 nan 0.000 0.431 94 D N -0.034 120.461 120.400 0.158 0.000 2.104 94 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 94 D C 2.158 178.589 176.300 0.218 0.000 0.994 94 D CA 1.719 55.820 54.000 0.168 0.000 0.830 94 D CB -0.273 40.628 40.800 0.169 0.000 0.959 94 D HN 0.521 nan 8.370 nan 0.000 0.452 95 A N 0.686 123.693 122.820 0.312 0.000 1.877 95 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 95 A C 2.176 179.932 177.584 0.287 0.000 1.186 95 A CA 1.809 54.029 52.037 0.305 0.000 0.620 95 A CB -0.521 18.806 19.000 0.545 0.000 0.822 95 A HN 0.152 nan 8.150 nan 0.000 0.443 96 M N -0.173 119.609 119.600 0.304 0.000 2.175 96 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 96 M C 1.809 178.226 176.300 0.195 0.000 1.063 96 M CA 1.675 57.142 55.300 0.279 0.000 1.119 96 M CB -0.380 32.287 32.600 0.112 0.000 1.377 96 M HN 0.382 nan 8.290 nan 0.000 0.415 97 K N -0.577 119.907 120.400 0.140 0.000 2.026 97 K HA -0.085 4.235 4.320 -0.002 0.000 0.208 97 K C 2.002 178.669 176.600 0.112 0.000 1.048 97 K CA 1.487 57.838 56.287 0.106 0.000 0.929 97 K CB -0.476 32.074 32.500 0.084 0.000 0.713 97 K HN 0.422 nan 8.250 nan 0.000 0.439 98 A N 1.517 124.411 122.820 0.125 0.000 1.908 98 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 98 A C 2.367 179.986 177.584 0.059 0.000 1.181 98 A CA 1.997 54.093 52.037 0.099 0.000 0.627 98 A CB -0.757 18.330 19.000 0.145 0.000 0.818 98 A HN 0.362 nan 8.150 nan 0.000 0.445 99 A N -0.462 122.430 122.820 0.120 0.000 1.902 99 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 99 A C 2.190 179.899 177.584 0.208 0.000 1.181 99 A CA 1.509 53.687 52.037 0.235 0.000 0.623 99 A CB -0.533 18.809 19.000 0.570 0.000 0.818 99 A HN 0.567 nan 8.150 nan 0.000 0.443 100 I N -0.512 120.161 120.570 0.173 0.000 2.315 100 I HA -0.173 3.997 4.170 -0.002 0.000 0.248 100 I C 2.201 178.369 176.117 0.084 0.000 1.117 100 I CA 0.963 62.338 61.300 0.126 0.000 1.404 100 I CB 0.055 38.116 38.000 0.102 0.000 1.071 100 I HN 0.167 nan 8.210 nan 0.000 0.419 101 V N 0.798 120.754 119.914 0.070 0.000 2.332 101 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 101 V C 2.366 178.478 176.094 0.030 0.000 1.055 101 V CA 1.847 64.174 62.300 0.046 0.000 1.038 101 V CB -0.686 31.163 31.823 0.043 0.000 0.651 101 V HN 0.446 nan 8.190 nan 0.000 0.450 102 L N 0.237 121.471 121.223 0.018 0.000 2.017 102 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 102 L C 2.504 179.375 176.870 0.003 0.000 1.073 102 L CA 1.983 56.809 54.840 -0.024 0.000 0.745 102 L CB -0.920 41.069 42.059 -0.116 0.000 0.894 102 L HN 0.276 nan 8.230 nan 0.000 0.432 103 E N 0.098 120.333 120.200 0.060 0.000 2.077 103 E HA -0.224 4.126 4.350 -0.002 0.000 0.193 103 E C 2.197 178.824 176.600 0.045 0.000 0.989 103 E CA 1.217 57.657 56.400 0.066 0.000 0.800 103 E CB -0.217 29.547 29.700 0.107 0.000 0.746 103 E HN 0.569 nan 8.360 nan 0.000 0.452 104 K N 0.816 121.243 120.400 0.044 0.000 2.097 104 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 104 K C 2.373 178.990 176.600 0.029 0.000 1.049 104 K CA 1.515 57.824 56.287 0.037 0.000 0.933 104 K CB -0.186 32.335 32.500 0.035 0.000 0.717 104 K HN 0.102 nan 8.250 nan 0.000 0.442 105 S N 1.271 116.983 115.700 0.019 0.000 2.382 105 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 105 S C 2.037 176.644 174.600 0.011 0.000 1.027 105 S CA 0.850 59.057 58.200 0.012 0.000 0.991 105 S CB -0.503 62.698 63.200 0.002 0.000 0.823 105 S HN 0.194 nan 8.310 nan 0.000 0.469 106 L N 1.773 122.990 121.223 -0.009 0.000 2.056 106 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 106 L C 2.983 179.895 176.870 0.069 0.000 1.078 106 L CA 1.677 56.506 54.840 -0.017 0.000 0.749 106 L CB -0.871 41.100 42.059 -0.147 0.000 0.901 106 L HN 0.527 nan 8.230 nan 0.000 0.433 107 N N -0.238 118.503 118.700 0.068 0.000 2.104 107 N HA -0.277 4.463 4.740 -0.002 0.000 0.190 107 N C 1.981 177.534 175.510 0.072 0.000 1.024 107 N CA 1.255 54.357 53.050 0.085 0.000 0.853 107 N CB 0.149 38.675 38.487 0.065 0.000 1.008 107 N HN 0.218 nan 8.380 nan 0.000 0.424 108 Q N 0.918 120.750 119.800 0.054 0.000 2.119 108 Q HA 0.022 4.361 4.340 -0.002 0.000 0.201 108 Q C 1.785 177.818 176.000 0.055 0.000 0.972 108 Q CA 1.687 57.518 55.803 0.046 0.000 0.847 108 Q CB -0.436 28.323 28.738 0.035 0.000 0.903 108 Q HN 0.421 nan 8.270 nan 0.000 0.433 109 A N 0.006 122.863 122.820 0.063 0.000 1.933 109 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 109 A C 2.084 179.719 177.584 0.084 0.000 1.175 109 A CA 1.386 53.465 52.037 0.071 0.000 0.628 109 A CB -0.722 18.326 19.000 0.080 0.000 0.814 109 A HN 0.444 nan 8.150 nan 0.000 0.444 110 L N -0.740 120.548 121.223 0.108 0.000 2.017 110 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 110 L C 2.558 179.496 176.870 0.112 0.000 1.073 110 L CA 1.090 55.996 54.840 0.110 0.000 0.745 110 L CB -0.560 41.588 42.059 0.149 0.000 0.894 110 L HN 0.360 nan 8.230 nan 0.000 0.432 111 L N -0.516 120.760 121.223 0.089 0.000 2.046 111 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 111 L C 2.268 179.196 176.870 0.097 0.000 1.077 111 L CA 1.074 55.961 54.840 0.078 0.000 0.747 111 L CB -0.659 41.424 42.059 0.041 0.000 0.896 111 L HN 0.284 nan 8.230 nan 0.000 0.432 112 D N -0.020 120.424 120.400 0.074 0.000 2.097 112 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 112 D C 2.051 178.388 176.300 0.063 0.000 0.989 112 D CA 1.095 55.130 54.000 0.060 0.000 0.827 112 D CB -0.194 40.632 40.800 0.043 0.000 0.966 112 D HN 0.123 nan 8.370 nan 0.000 0.456 113 L N 0.487 121.750 121.223 0.067 0.000 2.093 113 L HA -0.136 4.204 4.340 -0.002 0.000 0.208 113 L C 2.153 179.065 176.870 0.069 0.000 1.085 113 L CA 1.717 56.587 54.840 0.050 0.000 0.755 113 L CB -0.663 41.419 42.059 0.037 0.000 0.904 113 L HN 0.153 nan 8.230 nan 0.000 0.435 114 H N -0.343 118.745 119.070 0.031 0.000 2.353 114 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 114 H C 1.953 177.298 175.328 0.027 0.000 1.090 114 H CA 1.574 57.645 56.048 0.037 0.000 1.327 114 H CB 0.217 30.004 29.762 0.041 0.000 1.383 114 H HN 0.459 nan 8.280 nan 0.000 0.508 115 A N 1.128 124.049 122.820 0.169 0.000 1.902 115 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 115 A C 2.558 180.160 177.584 0.030 0.000 1.181 115 A CA 1.417 53.517 52.037 0.104 0.000 0.623 115 A CB -0.850 18.199 19.000 0.081 0.000 0.818 115 A HN 0.411 nan 8.150 nan 0.000 0.443 116 L N 0.220 121.450 121.223 0.011 0.000 2.017 116 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 116 L C 2.420 179.263 176.870 -0.046 0.000 1.073 116 L CA 2.410 57.238 54.840 -0.020 0.000 0.745 116 L CB -1.190 40.852 42.059 -0.027 0.000 0.894 116 L HN 0.309 nan 8.230 nan 0.000 0.432 117 G N -1.699 107.058 108.800 -0.070 0.000 2.476 117 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 117 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 117 G C 1.723 176.565 174.900 -0.097 0.000 1.164 117 G CA 1.075 46.114 45.100 -0.101 0.000 0.768 117 G HN 0.494 nan 8.290 nan 0.000 0.560 118 S N 0.792 116.429 115.700 -0.105 0.000 2.359 118 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 118 S C 2.747 177.335 174.600 -0.019 0.000 1.035 118 S CA 1.736 59.907 58.200 -0.048 0.000 1.018 118 S CB -0.548 62.658 63.200 0.010 0.000 0.876 118 S HN 0.609 nan 8.310 nan 0.000 0.448 119 A N 0.452 123.264 122.820 -0.014 0.000 2.024 119 A HA -0.078 4.241 4.320 -0.002 0.000 0.220 119 A C 1.952 179.525 177.584 -0.018 0.000 1.164 119 A CA 1.445 53.475 52.037 -0.011 0.000 0.643 119 A CB -0.422 18.572 19.000 -0.010 0.000 0.806 119 A HN 0.742 nan 8.150 nan 0.000 0.451 120 Q N -1.605 118.178 119.800 -0.029 0.000 2.220 120 Q HA 0.462 4.802 4.340 -0.002 0.000 0.205 120 Q C 0.352 176.341 176.000 -0.019 0.000 0.865 120 Q CA 0.198 55.983 55.803 -0.030 0.000 0.960 120 Q CB 0.234 28.942 28.738 -0.050 0.000 1.097 120 Q HN 0.811 nan 8.270 nan 0.000 0.493 121 A N 2.468 125.279 122.820 -0.015 0.000 2.466 121 A HA -0.181 4.138 4.320 -0.002 0.000 0.295 121 A C -0.293 177.294 177.584 0.006 0.000 1.465 121 A CA 1.025 53.059 52.037 -0.004 0.000 0.744 121 A CB -1.423 17.578 19.000 0.002 0.000 1.098 121 A HN 0.378 nan 8.150 nan 0.000 0.402 122 D N 0.203 120.603 120.400 -0.000 0.000 2.456 122 D HA 0.378 5.017 4.640 -0.002 0.000 0.287 122 D C -0.873 175.448 176.300 0.034 0.000 1.186 122 D CA -1.430 52.590 54.000 0.034 0.000 0.916 122 D CB 0.784 41.606 40.800 0.037 0.000 1.029 122 D HN 0.272 nan 8.370 nan 0.000 0.498 123 P HA -0.150 nan 4.420 nan 0.000 0.221 123 P C 1.370 178.717 177.300 0.079 0.000 1.150 123 P CA 0.704 63.828 63.100 0.041 0.000 0.800 123 P CB 0.276 32.005 31.700 0.049 0.000 0.787 124 H N 0.491 119.587 119.070 0.044 0.000 2.357 124 H HA -0.055 4.500 4.556 -0.002 0.000 0.301 124 H C 1.863 177.259 175.328 0.114 0.000 1.082 124 H CA 0.860 56.949 56.048 0.068 0.000 1.342 124 H CB -0.401 29.382 29.762 0.035 0.000 1.389 124 H HN -0.039 nan 8.280 nan 0.000 0.511 125 L N 1.521 122.850 121.223 0.177 0.000 2.017 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 125 L C 3.165 180.105 176.870 0.115 0.000 1.073 125 L CA 2.065 56.998 54.840 0.156 0.000 0.745 125 L CB -1.471 40.670 42.059 0.137 0.000 0.894 125 L HN 0.554 nan 8.230 nan 0.000 0.432 126 C N -0.567 118.720 119.300 -0.021 0.000 2.429 126 C HA -0.176 4.283 4.460 -0.002 0.000 0.277 126 C C 2.501 177.548 174.990 0.095 0.000 1.262 126 C CA 1.028 59.944 59.018 -0.170 0.000 1.733 126 C CB -1.116 26.314 27.740 -0.516 0.000 2.010 126 C HN 0.691 nan 8.230 nan 0.000 0.483 127 D N -0.391 120.049 120.400 0.067 0.000 2.144 127 D HA -0.170 4.469 4.640 -0.002 0.000 0.200 127 D C 1.911 178.242 176.300 0.052 0.000 0.978 127 D CA 1.361 55.394 54.000 0.055 0.000 0.833 127 D CB -0.560 40.237 40.800 -0.005 0.000 0.961 127 D HN 0.589 nan 8.370 nan 0.000 0.470 128 F N 0.794 120.697 119.950 -0.079 0.000 2.126 128 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 128 F C 1.793 177.722 175.800 0.215 0.000 1.096 128 F CA 1.361 59.381 58.000 0.034 0.000 1.255 128 F CB -0.215 38.781 39.000 -0.005 0.000 0.997 128 F HN 0.003 nan 8.300 nan 0.000 0.479 129 L N -0.113 121.251 121.223 0.235 0.000 2.093 129 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 129 L C 2.426 179.402 176.870 0.176 0.000 1.085 129 L CA 1.565 56.528 54.840 0.204 0.000 0.755 129 L CB -0.698 41.506 42.059 0.242 0.000 0.904 129 L HN 0.176 nan 8.230 nan 0.000 0.435 130 E N -0.176 120.098 120.200 0.123 0.000 2.046 130 E HA -0.189 4.160 4.350 -0.002 0.000 0.190 130 E C 2.350 178.917 176.600 -0.055 0.000 0.982 130 E CA 1.538 57.967 56.400 0.049 0.000 0.800 130 E CB -0.143 29.586 29.700 0.048 0.000 0.756 130 E HN 0.185 nan 8.360 nan 0.000 0.449 131 S N -1.075 114.525 115.700 -0.168 0.000 2.359 131 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 131 S C 1.564 175.883 174.600 -0.467 0.000 1.035 131 S CA 1.761 59.740 58.200 -0.368 0.000 1.018 131 S CB -0.367 62.494 63.200 -0.565 0.000 0.876 131 S HN 0.525 nan 8.310 nan 0.000 0.448 132 H N -2.109 116.792 119.070 -0.282 0.000 2.575 132 H HA 0.331 4.886 4.556 -0.002 0.000 0.267 132 H C 0.732 175.600 175.328 -0.766 0.000 0.966 132 H CA 0.626 56.342 56.048 -0.554 0.000 1.165 132 H CB 0.352 29.620 29.762 -0.824 0.000 1.433 132 H HN 0.406 nan 8.280 nan 0.000 0.544 133 F N -1.723 118.181 119.950 -0.076 0.000 2.083 133 F HA 0.145 4.672 4.527 -0.001 0.000 0.259 133 F C 1.570 177.387 175.800 0.027 0.000 0.953 133 F CA -0.149 57.853 58.000 0.004 0.000 1.156 133 F CB -0.065 38.939 39.000 0.007 0.000 1.297 133 F HN -0.122 nan 8.300 nan 0.000 0.733 134 L N 0.464 121.804 121.223 0.195 0.000 2.017 134 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 134 L C 1.987 178.883 176.870 0.043 0.000 1.073 134 L CA 1.911 56.813 54.840 0.104 0.000 0.745 134 L CB -0.423 41.667 42.059 0.051 0.000 0.894 134 L HN 0.161 nan 8.230 nan 0.000 0.432 135 D N -0.391 120.011 120.400 0.004 0.000 2.144 135 D HA -0.217 4.422 4.640 -0.002 0.000 0.200 135 D C 2.126 178.416 176.300 -0.016 0.000 0.978 135 D CA 0.772 54.760 54.000 -0.020 0.000 0.833 135 D CB 0.075 40.848 40.800 -0.045 0.000 0.961 135 D HN 0.145 nan 8.370 nan 0.000 0.470 136 E N 0.502 120.690 120.200 -0.021 0.000 2.085 136 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 136 E C 1.744 178.354 176.600 0.016 0.000 0.994 136 E CA 0.971 57.358 56.400 -0.021 0.000 0.801 136 E CB 0.018 29.688 29.700 -0.051 0.000 0.743 136 E HN 0.316 nan 8.360 nan 0.000 0.453 137 E N 0.345 120.580 120.200 0.060 0.000 2.051 137 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 137 E C 2.344 178.967 176.600 0.039 0.000 0.991 137 E CA 0.787 57.230 56.400 0.072 0.000 0.799 137 E CB -0.466 29.300 29.700 0.110 0.000 0.748 137 E HN 0.150 nan 8.360 nan 0.000 0.449 138 V N 1.737 121.666 119.914 0.025 0.000 2.287 138 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 138 V C 2.344 178.438 176.094 -0.001 0.000 1.053 138 V CA 1.904 64.210 62.300 0.010 0.000 1.027 138 V CB -0.368 31.455 31.823 -0.000 0.000 0.646 138 V HN 0.246 nan 8.190 nan 0.000 0.447 139 K N -0.652 119.743 120.400 -0.009 0.000 2.026 139 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 139 K C 2.099 178.685 176.600 -0.022 0.000 1.048 139 K CA 1.551 57.826 56.287 -0.021 0.000 0.929 139 K CB -0.401 32.082 32.500 -0.028 0.000 0.713 139 K HN 0.277 nan 8.250 nan 0.000 0.439 140 L N 1.521 122.738 121.223 -0.011 0.000 2.056 140 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 140 L C 1.930 178.807 176.870 0.011 0.000 1.078 140 L CA 1.483 56.319 54.840 -0.007 0.000 0.749 140 L CB -0.235 41.822 42.059 -0.002 0.000 0.901 140 L HN 0.126 nan 8.230 nan 0.000 0.433 141 I N -0.533 120.050 120.570 0.021 0.000 2.315 141 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 141 I C 2.432 178.552 176.117 0.004 0.000 1.117 141 I CA 1.190 62.508 61.300 0.029 0.000 1.404 141 I CB -0.351 37.670 38.000 0.034 0.000 1.071 141 I HN 0.247 nan 8.210 nan 0.000 0.419 142 K N 1.849 122.241 120.400 -0.013 0.000 2.057 142 K HA -0.228 4.092 4.320 -0.002 0.000 0.207 142 K C 2.040 178.599 176.600 -0.068 0.000 1.049 142 K CA 1.702 57.971 56.287 -0.030 0.000 0.931 142 K CB -0.261 32.221 32.500 -0.029 0.000 0.714 142 K HN 0.112 nan 8.250 nan 0.000 0.440 143 K N -0.118 120.225 120.400 -0.095 0.000 2.032 143 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 143 K C 2.090 178.496 176.600 -0.323 0.000 1.048 143 K CA 1.917 58.071 56.287 -0.223 0.000 0.927 143 K CB -0.142 32.256 32.500 -0.171 0.000 0.712 143 K HN 0.175 nan 8.250 nan 0.000 0.441 144 M N -0.160 119.378 119.600 -0.104 0.000 2.117 144 M HA -0.091 4.389 4.480 -0.002 0.000 0.262 144 M C 2.288 178.586 176.300 -0.003 0.000 1.065 144 M CA 1.744 57.044 55.300 0.001 0.000 1.114 144 M CB -0.454 32.221 32.600 0.126 0.000 1.361 144 M HN 0.419 nan 8.290 nan 0.000 0.408 145 G N 0.317 109.110 108.800 -0.013 0.000 2.418 145 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 145 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 145 G C 0.997 175.891 174.900 -0.010 0.000 1.158 145 G CA 1.138 46.236 45.100 -0.003 0.000 0.771 145 G HN 0.340 nan 8.290 nan 0.000 0.545 146 D N 0.158 120.535 120.400 -0.039 0.000 2.104 146 D HA -0.087 4.552 4.640 -0.002 0.000 0.194 146 D C 2.096 178.445 176.300 0.083 0.000 0.994 146 D CA 1.055 55.050 54.000 -0.010 0.000 0.830 146 D CB -0.572 40.195 40.800 -0.055 0.000 0.959 146 D HN 0.562 nan 8.370 nan 0.000 0.452 147 H N 0.032 119.106 119.070 0.006 0.000 2.321 147 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 147 H C 2.394 177.604 175.328 -0.196 0.000 1.087 147 H CA 0.314 56.355 56.048 -0.012 0.000 1.319 147 H CB -0.007 29.739 29.762 -0.027 0.000 1.379 147 H HN 0.049 nan 8.280 nan 0.000 0.501 148 L N 0.122 121.343 121.223 -0.004 0.000 2.043 148 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 148 L C 2.527 179.346 176.870 -0.085 0.000 1.075 148 L CA 1.474 56.270 54.840 -0.072 0.000 0.752 148 L CB -0.454 41.596 42.059 -0.015 0.000 0.891 148 L HN 0.352 nan 8.230 nan 0.000 0.432 149 T N -0.750 113.783 114.554 -0.036 0.000 2.746 149 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 149 T C 1.571 176.247 174.700 -0.041 0.000 1.039 149 T CA 1.798 63.882 62.100 -0.027 0.000 1.142 149 T CB -0.296 68.571 68.868 -0.001 0.000 0.866 149 T HN 0.378 nan 8.240 nan 0.000 0.444 150 N N 0.584 119.265 118.700 -0.032 0.000 2.142 150 N HA 0.068 4.807 4.740 -0.002 0.000 0.186 150 N C 1.760 177.169 175.510 -0.168 0.000 1.023 150 N CA 0.822 53.862 53.050 -0.016 0.000 0.852 150 N CB -0.246 38.341 38.487 0.167 0.000 0.998 150 N HN 0.327 nan 8.380 nan 0.000 0.424 151 I N 0.927 121.238 120.570 -0.431 0.000 2.179 151 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 151 I C 2.174 178.168 176.117 -0.205 0.000 1.088 151 I CA 1.288 62.294 61.300 -0.489 0.000 1.357 151 I CB -0.297 37.336 38.000 -0.613 0.000 1.051 151 I HN 0.213 nan 8.210 nan 0.000 0.409 152 Q N 0.531 120.246 119.800 -0.141 0.000 2.096 152 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 152 Q C 2.252 178.225 176.000 -0.044 0.000 0.982 152 Q CA 1.941 57.702 55.803 -0.070 0.000 0.850 152 Q CB -0.291 28.418 28.738 -0.048 0.000 0.901 152 Q HN 0.562 nan 8.270 nan 0.000 0.422 153 R N 0.250 120.727 120.500 -0.039 0.000 2.189 153 R HA -0.067 4.272 4.340 -0.002 0.000 0.223 153 R C 1.602 177.899 176.300 -0.006 0.000 1.092 153 R CA 1.056 57.147 56.100 -0.014 0.000 0.989 153 R CB -0.272 30.027 30.300 -0.002 0.000 0.876 153 R HN 0.189 nan 8.270 nan 0.000 0.457 154 L N 0.883 122.097 121.223 -0.015 0.000 2.558 154 L HA 0.051 4.390 4.340 -0.002 0.000 0.225 154 L C 1.910 178.785 176.870 0.008 0.000 1.128 154 L CA -0.146 54.697 54.840 0.006 0.000 0.868 154 L CB 0.229 42.300 42.059 0.020 0.000 1.006 154 L HN 0.033 nan 8.230 nan 0.000 0.454 155 V N 0.051 119.962 119.914 -0.005 0.000 2.237 155 V HA -0.119 4.000 4.120 -0.002 0.000 0.245 155 V C 1.793 177.895 176.094 0.013 0.000 1.046 155 V CA 1.679 63.981 62.300 0.004 0.000 1.007 155 V CB -1.243 30.579 31.823 -0.002 0.000 0.638 155 V HN 0.655 nan 8.190 nan 0.000 0.445 156 G N -1.398 107.408 108.800 0.010 0.000 2.527 156 G HA2 -0.237 3.723 3.960 -0.002 0.000 0.268 156 G HA3 -0.237 3.723 3.960 -0.002 0.000 0.268 156 G C 0.543 175.451 174.900 0.012 0.000 1.175 156 G CA 0.911 46.019 45.100 0.012 0.000 0.962 156 G HN 1.331 nan 8.290 nan 0.000 0.560 157 S N -3.090 112.618 115.700 0.013 0.000 4.152 157 S HA -0.184 4.285 4.470 -0.002 0.000 0.266 157 S C 0.166 174.776 174.600 0.016 0.000 1.862 157 S CA 1.912 60.120 58.200 0.014 0.000 4.242 157 S CB -1.590 61.618 63.200 0.014 0.000 0.206 157 S HN 1.744 nan 8.310 nan 0.000 0.454 158 Q N 1.165 120.977 119.800 0.021 0.000 3.064 158 Q HA 0.676 5.016 4.340 -0.002 0.000 0.258 158 Q C 0.524 176.545 176.000 0.034 0.000 0.972 158 Q CA 0.361 56.178 55.803 0.025 0.000 0.761 158 Q CB 1.351 30.103 28.738 0.024 0.000 1.281 158 Q HN 0.564 nan 8.270 nan 0.000 0.455 159 A N 1.632 124.472 122.820 0.034 0.000 1.902 159 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 159 A C 1.971 179.592 177.584 0.062 0.000 1.181 159 A CA 2.044 54.107 52.037 0.043 0.000 0.623 159 A CB -0.696 18.328 19.000 0.040 0.000 0.818 159 A HN 0.719 nan 8.150 nan 0.000 0.443 160 G N -0.051 108.783 108.800 0.057 0.000 2.446 160 G HA2 -0.191 3.769 3.960 -0.002 0.000 0.217 160 G HA3 -0.191 3.769 3.960 -0.002 0.000 0.217 160 G C 1.502 176.459 174.900 0.094 0.000 1.168 160 G CA 1.275 46.416 45.100 0.069 0.000 0.771 160 G HN 0.524 nan 8.290 nan 0.000 0.551 161 L N 1.645 122.911 121.223 0.072 0.000 2.012 161 L HA 0.071 4.410 4.340 -0.002 0.000 0.210 161 L C 2.806 179.764 176.870 0.146 0.000 1.073 161 L CA 2.643 57.542 54.840 0.098 0.000 0.748 161 L CB -1.085 41.010 42.059 0.061 0.000 0.891 161 L HN 0.174 nan 8.230 nan 0.000 0.431 162 G N -1.437 107.426 108.800 0.105 0.000 2.418 162 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 162 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 162 G C 1.519 176.496 174.900 0.130 0.000 1.158 162 G CA 0.781 45.941 45.100 0.100 0.000 0.771 162 G HN 0.555 nan 8.290 nan 0.000 0.545 163 E N -0.837 119.443 120.200 0.134 0.000 2.077 163 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 163 E C 2.032 178.752 176.600 0.200 0.000 0.989 163 E CA 0.772 57.265 56.400 0.155 0.000 0.800 163 E CB -0.290 29.501 29.700 0.152 0.000 0.746 163 E HN 0.521 nan 8.360 nan 0.000 0.452 164 Y N 0.972 121.317 120.300 0.075 0.000 2.145 164 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 164 Y C 1.881 177.808 175.900 0.046 0.000 1.145 164 Y CA 1.696 59.828 58.100 0.053 0.000 1.148 164 Y CB -0.244 38.236 38.460 0.033 0.000 0.981 164 Y HN 0.027 nan 8.280 nan 0.000 0.507 165 L N -1.250 120.030 121.223 0.097 0.000 2.083 165 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 165 L C 2.346 179.185 176.870 -0.051 0.000 1.083 165 L CA 1.534 56.365 54.840 -0.015 0.000 0.752 165 L CB -0.746 41.365 42.059 0.087 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 F N 0.938 120.822 119.950 -0.111 0.000 2.134 166 F HA -0.247 4.279 4.527 -0.001 0.000 0.299 166 F C 2.670 178.343 175.800 -0.212 0.000 1.097 166 F CA 1.832 59.738 58.000 -0.156 0.000 1.264 166 F CB -0.195 38.713 39.000 -0.153 0.000 1.001 166 F HN 0.076 nan 8.300 nan 0.000 0.479 167 E N 0.332 120.422 120.200 -0.182 0.000 2.110 167 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 167 E C 2.276 178.743 176.600 -0.222 0.000 0.988 167 E CA 0.913 57.158 56.400 -0.259 0.000 0.804 167 E CB -0.075 29.559 29.700 -0.111 0.000 0.745 167 E HN 0.313 nan 8.360 nan 0.000 0.458 168 R N -0.097 120.216 120.500 -0.311 0.000 2.073 168 R HA 0.039 4.378 4.340 -0.002 0.000 0.229 168 R C 2.430 178.635 176.300 -0.157 0.000 1.120 168 R CA 0.708 56.632 56.100 -0.293 0.000 0.967 168 R CB -0.275 29.706 30.300 -0.531 0.000 0.862 168 R HN 0.293 nan 8.270 nan 0.000 0.436 169 L N -0.994 120.093 121.223 -0.227 0.000 2.575 169 L HA 0.124 4.463 4.340 -0.002 0.000 0.228 169 L C 1.615 178.334 176.870 -0.252 0.000 1.075 169 L CA 0.449 55.179 54.840 -0.184 0.000 0.867 169 L CB 0.215 42.195 42.059 -0.131 0.000 1.097 169 L HN 0.056 nan 8.230 nan 0.000 0.485 170 T N -0.169 114.100 114.554 -0.475 0.000 3.044 170 T HA 0.247 4.596 4.350 -0.002 0.000 0.237 170 T C 0.840 175.179 174.700 -0.602 0.000 1.001 170 T CA 0.080 61.817 62.100 -0.606 0.000 1.160 170 T CB 0.232 68.459 68.868 -1.068 0.000 0.889 170 T HN -0.081 nan 8.240 nan 0.000 0.442 171 L N 2.760 123.528 121.223 -0.758 0.000 2.436 171 L HA 0.350 4.689 4.340 -0.002 0.000 0.265 171 L C 0.427 176.932 176.870 -0.608 0.000 1.168 171 L CA -0.699 53.748 54.840 -0.654 0.000 0.815 171 L CB 0.478 42.117 42.059 -0.700 0.000 1.109 171 L HN 0.242 nan 8.230 nan 0.000 0.462 172 K N 0.757 120.856 120.400 -0.500 0.000 2.118 172 K HA 0.523 4.842 4.320 -0.002 0.000 0.264 172 K C -1.056 175.169 176.600 -0.625 0.000 1.000 172 K CA -0.575 55.465 56.287 -0.412 0.000 0.929 172 K CB 1.205 33.598 32.500 -0.179 0.000 1.021 172 K HN 0.527 nan 8.250 nan 0.000 0.463 173 H N 0.000 119.065 119.070 -0.009 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 56.065 56.048 0.029 0.000 1.023 173 H CB 0.000 29.770 29.762 0.013 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496