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 2zg8_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCAF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTPDAMKAAI 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 -0.008 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 S N 0.081 115.775 115.700 -0.009 0.000 2.546 2 S HA 0.555 5.024 4.470 -0.001 0.000 0.274 2 S C -0.566 174.024 174.600 -0.017 0.000 1.121 2 S CA -0.205 57.985 58.200 -0.017 0.000 0.887 2 S CB 1.677 64.865 63.200 -0.019 0.000 1.094 2 S HN 0.934 nan 8.310 nan 0.000 0.474 3 Q N 3.248 123.035 119.800 -0.023 0.000 2.171 3 Q HA 0.265 4.604 4.340 -0.001 0.000 0.218 3 Q C 0.936 176.919 176.000 -0.029 0.000 0.822 3 Q CA 0.061 55.851 55.803 -0.022 0.000 0.987 3 Q CB -0.135 28.591 28.738 -0.019 0.000 1.144 3 Q HN 0.839 nan 8.270 nan 0.000 0.494 4 I N -3.325 117.221 120.570 -0.040 0.000 4.323 4 I HA 0.364 4.533 4.170 -0.001 0.000 0.328 4 I C 0.766 176.845 176.117 -0.063 0.000 1.310 4 I CA -0.706 60.560 61.300 -0.056 0.000 1.186 4 I CB 0.392 38.347 38.000 -0.075 0.000 1.130 4 I HN -0.111 nan 8.210 nan 0.000 0.411 5 R N 3.108 123.580 120.500 -0.047 0.000 2.484 5 R HA 0.165 4.505 4.340 -0.001 0.000 0.293 5 R C -0.504 175.788 176.300 -0.012 0.000 1.023 5 R CA 0.459 56.539 56.100 -0.032 0.000 1.037 5 R CB 0.395 30.703 30.300 0.014 0.000 0.951 5 R HN 0.506 nan 8.270 nan 0.000 0.418 6 Q N 3.767 123.562 119.800 -0.009 0.000 2.280 6 Q HA 0.051 4.390 4.340 -0.001 0.000 0.259 6 Q C -0.964 175.055 176.000 0.032 0.000 0.964 6 Q CA -0.370 55.434 55.803 0.002 0.000 0.844 6 Q CB 1.105 29.829 28.738 -0.024 0.000 1.334 6 Q HN 0.945 nan 8.270 nan 0.000 0.423 7 N N 2.998 121.726 118.700 0.046 0.000 2.747 7 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 7 N C -1.758 173.827 175.510 0.125 0.000 1.107 7 N CA 0.490 53.575 53.050 0.059 0.000 0.707 7 N CB -0.344 38.169 38.487 0.043 0.000 1.054 7 N HN 0.563 nan 8.380 nan 0.000 0.555 8 Y N 1.651 121.926 120.300 -0.042 0.000 2.447 8 Y HA 0.351 4.900 4.550 -0.001 0.000 0.325 8 Y C 0.187 176.062 175.900 -0.042 0.000 0.976 8 Y CA -0.503 57.568 58.100 -0.047 0.000 1.280 8 Y CB 0.530 38.952 38.460 -0.064 0.000 1.104 8 Y HN 0.191 nan 8.280 nan 0.000 0.486 9 S N 1.353 116.881 115.700 -0.285 0.000 2.593 9 S HA 0.075 4.544 4.470 -0.001 0.000 0.269 9 S C 1.345 175.750 174.600 -0.324 0.000 1.334 9 S CA 0.054 58.115 58.200 -0.232 0.000 1.015 9 S CB 1.189 64.284 63.200 -0.174 0.000 0.912 9 S HN 0.779 nan 8.310 nan 0.000 0.541 10 T N -0.574 113.869 114.554 -0.186 0.000 2.833 10 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 10 T C 1.233 175.828 174.700 -0.175 0.000 1.054 10 T CA 1.420 63.424 62.100 -0.161 0.000 1.135 10 T CB -0.705 68.109 68.868 -0.090 0.000 0.869 10 T HN 0.686 nan 8.240 nan 0.000 0.466 11 E N 1.003 121.108 120.200 -0.159 0.000 2.051 11 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 11 E C 2.376 178.873 176.600 -0.172 0.000 0.991 11 E CA 1.011 57.331 56.400 -0.134 0.000 0.799 11 E CB -0.662 28.977 29.700 -0.101 0.000 0.748 11 E HN 0.364 nan 8.360 nan 0.000 0.449 12 V N 0.949 120.703 119.914 -0.266 0.000 2.358 12 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 12 V C 2.359 178.246 176.094 -0.344 0.000 1.047 12 V CA 1.983 64.098 62.300 -0.307 0.000 1.035 12 V CB -0.429 31.154 31.823 -0.400 0.000 0.658 12 V HN 0.322 nan 8.190 nan 0.000 0.452 13 E N 0.466 120.365 120.200 -0.502 0.000 2.070 13 E HA -0.281 4.068 4.350 -0.001 0.000 0.197 13 E C 2.202 178.726 176.600 -0.127 0.000 1.004 13 E CA 1.724 57.959 56.400 -0.275 0.000 0.805 13 E CB -0.245 29.330 29.700 -0.208 0.000 0.744 13 E HN 0.557 nan 8.360 nan 0.000 0.451 14 A N 1.030 123.774 122.820 -0.127 0.000 1.898 14 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 14 A C 2.385 179.929 177.584 -0.067 0.000 1.181 14 A CA 1.781 53.768 52.037 -0.083 0.000 0.620 14 A CB -0.718 18.239 19.000 -0.071 0.000 0.819 14 A HN 0.435 nan 8.150 nan 0.000 0.442 15 A N -0.605 122.171 122.820 -0.074 0.000 1.930 15 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 15 A C 2.207 179.769 177.584 -0.036 0.000 1.175 15 A CA 1.672 53.681 52.037 -0.046 0.000 0.627 15 A CB -0.819 18.152 19.000 -0.048 0.000 0.815 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 V N 0.704 120.588 119.914 -0.048 0.000 2.343 16 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 16 V C 2.178 178.244 176.094 -0.047 0.000 1.051 16 V CA 2.310 64.587 62.300 -0.038 0.000 1.036 16 V CB -1.150 30.668 31.823 -0.008 0.000 0.654 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 N N -0.345 118.316 118.700 -0.066 0.000 2.104 17 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 17 N C 2.047 177.530 175.510 -0.044 0.000 1.024 17 N CA 1.237 54.229 53.050 -0.098 0.000 0.853 17 N CB -0.168 38.246 38.487 -0.122 0.000 1.008 17 N HN 0.420 nan 8.380 nan 0.000 0.424 18 R N 0.295 120.785 120.500 -0.018 0.000 2.092 18 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 18 R C 2.037 178.373 176.300 0.059 0.000 1.119 18 R CA 0.719 56.830 56.100 0.019 0.000 0.970 18 R CB -0.395 29.913 30.300 0.014 0.000 0.864 18 R HN 0.187 nan 8.270 nan 0.000 0.440 19 L N 0.757 122.013 121.223 0.055 0.000 2.046 19 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 19 L C 2.114 179.095 176.870 0.185 0.000 1.077 19 L CA 1.468 56.380 54.840 0.120 0.000 0.747 19 L CB -0.324 41.761 42.059 0.044 0.000 0.896 19 L HN -0.090 nan 8.230 nan 0.000 0.432 20 V N -0.124 119.847 119.914 0.095 0.000 2.332 20 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 20 V C 2.372 178.590 176.094 0.207 0.000 1.055 20 V CA 2.078 64.460 62.300 0.137 0.000 1.038 20 V CB -0.905 30.952 31.823 0.056 0.000 0.651 20 V HN 0.606 nan 8.190 nan 0.000 0.450 21 N N -0.291 118.501 118.700 0.154 0.000 2.120 21 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 21 N C 1.648 177.259 175.510 0.167 0.000 1.024 21 N CA 1.279 54.425 53.050 0.160 0.000 0.852 21 N CB -0.208 38.348 38.487 0.114 0.000 1.003 21 N HN 0.326 nan 8.380 nan 0.000 0.424 22 L N -0.438 120.886 121.223 0.169 0.000 2.046 22 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 22 L C 1.526 178.475 176.870 0.132 0.000 1.077 22 L CA 1.585 56.506 54.840 0.135 0.000 0.747 22 L CB -0.750 41.383 42.059 0.125 0.000 0.896 22 L HN 0.288 nan 8.230 nan 0.000 0.432 23 Y N -0.923 119.447 120.300 0.118 0.000 2.200 23 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 23 Y C 2.344 178.333 175.900 0.149 0.000 1.137 23 Y CA 1.547 59.737 58.100 0.150 0.000 1.163 23 Y CB -0.322 38.250 38.460 0.188 0.000 0.988 23 Y HN 0.108 nan 8.280 nan 0.000 0.518 24 L N -0.794 120.600 121.223 0.284 0.000 2.093 24 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 24 L C 2.702 179.679 176.870 0.178 0.000 1.085 24 L CA 1.118 56.082 54.840 0.207 0.000 0.755 24 L CB -0.456 41.710 42.059 0.180 0.000 0.904 24 L HN 0.099 nan 8.230 nan 0.000 0.435 25 R N 0.512 121.110 120.500 0.163 0.000 2.081 25 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 25 R C 2.227 178.586 176.300 0.097 0.000 1.131 25 R CA 1.599 57.796 56.100 0.161 0.000 0.960 25 R CB -0.270 30.099 30.300 0.114 0.000 0.856 25 R HN 0.357 nan 8.270 nan 0.000 0.436 26 A N -0.176 122.656 122.820 0.021 0.000 1.902 26 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 26 A C 2.260 179.837 177.584 -0.012 0.000 1.181 26 A CA 1.905 53.878 52.037 -0.107 0.000 0.623 26 A CB -0.739 18.176 19.000 -0.140 0.000 0.818 26 A HN 0.438 nan 8.150 nan 0.000 0.443 27 S N -1.909 113.886 115.700 0.159 0.000 2.370 27 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 27 S C 1.957 176.719 174.600 0.269 0.000 1.033 27 S CA 1.704 60.053 58.200 0.247 0.000 1.011 27 S CB -0.533 62.799 63.200 0.220 0.000 0.852 27 S HN 0.603 nan 8.310 nan 0.000 0.457 28 Y N 2.431 122.775 120.300 0.075 0.000 2.181 28 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 28 Y C 2.679 178.608 175.900 0.048 0.000 1.146 28 Y CA 1.790 59.935 58.100 0.075 0.000 1.164 28 Y CB -1.263 37.236 38.460 0.065 0.000 0.982 28 Y HN 0.278 nan 8.280 nan 0.000 0.515 29 T N -0.071 114.492 114.554 0.016 0.000 2.684 29 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 29 T C 1.633 176.158 174.700 -0.292 0.000 1.036 29 T CA 1.965 63.940 62.100 -0.208 0.000 1.148 29 T CB -0.613 68.038 68.868 -0.362 0.000 0.863 29 T HN 0.307 nan 8.240 nan 0.000 0.436 30 Y N 0.718 120.959 120.300 -0.099 0.000 2.293 30 Y HA 0.070 4.620 4.550 -0.001 0.000 0.291 30 Y C 2.107 178.016 175.900 0.014 0.000 1.137 30 Y CA -0.199 57.835 58.100 -0.111 0.000 1.202 30 Y CB -0.838 37.614 38.460 -0.013 0.000 0.990 30 Y HN 0.110 nan 8.280 nan 0.000 0.537 31 L N -0.868 120.521 121.223 0.277 0.000 2.042 31 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 31 L C 2.610 179.702 176.870 0.370 0.000 1.076 31 L CA 2.129 57.180 54.840 0.351 0.000 0.749 31 L CB -1.017 41.287 42.059 0.409 0.000 0.893 31 L HN 0.180 nan 8.230 nan 0.000 0.432 32 S N -1.124 114.715 115.700 0.231 0.000 2.368 32 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 32 S C 2.067 176.809 174.600 0.237 0.000 1.029 32 S CA 1.410 59.777 58.200 0.279 0.000 0.988 32 S CB -0.398 62.969 63.200 0.279 0.000 0.838 32 S HN 0.458 nan 8.310 nan 0.000 0.462 33 L N 0.962 122.062 121.223 -0.205 0.000 2.012 33 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 33 L C 2.808 179.834 176.870 0.260 0.000 1.073 33 L CA 1.420 55.997 54.840 -0.437 0.000 0.748 33 L CB -0.996 40.411 42.059 -1.087 0.000 0.891 33 L HN 0.500 nan 8.230 nan 0.000 0.431 34 G N -0.724 108.243 108.800 0.277 0.000 2.421 34 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 34 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 34 G C 1.347 176.345 174.900 0.164 0.000 1.171 34 G CA 0.615 45.876 45.100 0.269 0.000 0.775 34 G HN 0.228 nan 8.290 nan 0.000 0.543 35 F N -0.584 119.534 119.950 0.280 0.000 2.293 35 F HA 0.078 4.604 4.527 -0.001 0.000 0.300 35 F C 2.245 178.185 175.800 0.234 0.000 1.086 35 F CA 0.585 58.721 58.000 0.226 0.000 1.375 35 F CB -0.398 38.711 39.000 0.182 0.000 1.045 35 F HN 0.245 nan 8.300 nan 0.000 0.516 36 Y N -0.449 120.035 120.300 0.307 0.000 2.181 36 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 36 Y C 1.800 177.704 175.900 0.007 0.000 1.146 36 Y CA 1.510 59.701 58.100 0.151 0.000 1.164 36 Y CB -0.847 37.730 38.460 0.195 0.000 0.982 36 Y HN 0.004 nan 8.280 nan 0.000 0.515 37 F N 0.111 120.141 119.950 0.133 0.000 2.604 37 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 37 F C 1.798 177.584 175.800 -0.024 0.000 1.131 37 F CA 1.389 59.396 58.000 0.011 0.000 1.457 37 F CB -0.260 38.852 39.000 0.187 0.000 1.095 37 F HN 0.153 nan 8.300 nan 0.000 0.574 38 D N -0.229 120.246 120.400 0.124 0.000 2.339 38 D HA 0.007 4.646 4.640 -0.001 0.000 0.217 38 D C 0.675 177.014 176.300 0.064 0.000 1.050 38 D CA 0.048 54.101 54.000 0.088 0.000 0.856 38 D CB 0.150 41.002 40.800 0.088 0.000 0.922 38 D HN 0.003 nan 8.370 nan 0.000 0.518 39 R N 1.036 121.531 120.500 -0.008 0.000 2.640 39 R HA 0.001 4.340 4.340 -0.001 0.000 0.270 39 R C 1.420 177.700 176.300 -0.033 0.000 1.024 39 R CA 0.700 56.779 56.100 -0.035 0.000 1.085 39 R CB 0.449 30.663 30.300 -0.142 0.000 0.963 39 R HN 0.342 nan 8.270 nan 0.000 0.426 40 D N 2.172 122.569 120.400 -0.005 0.000 2.263 40 D HA -0.186 4.453 4.640 -0.001 0.000 0.208 40 D C 0.392 176.683 176.300 -0.015 0.000 0.971 40 D CA 1.131 55.132 54.000 0.000 0.000 0.867 40 D CB 0.031 40.838 40.800 0.011 0.000 0.929 40 D HN 0.618 nan 8.370 nan 0.000 0.492 41 D N 0.439 120.816 120.400 -0.039 0.000 2.328 41 D HA -0.007 4.632 4.640 -0.001 0.000 0.221 41 D C 1.596 177.850 176.300 -0.076 0.000 1.072 41 D CA -0.143 53.831 54.000 -0.043 0.000 0.850 41 D CB 0.574 41.353 40.800 -0.034 0.000 0.922 41 D HN 0.264 nan 8.370 nan 0.000 0.516 42 V N 0.152 119.998 119.914 -0.114 0.000 3.134 42 V HA 0.399 4.518 4.120 -0.001 0.000 0.222 42 V C 1.025 177.118 176.094 -0.002 0.000 1.247 42 V CA 0.342 62.558 62.300 -0.140 0.000 1.281 42 V CB -0.609 30.941 31.823 -0.455 0.000 1.169 42 V HN 0.314 nan 8.190 nan 0.000 0.512 43 A N 0.920 123.745 122.820 0.009 0.000 2.578 43 A HA -0.192 4.127 4.320 -0.001 0.000 0.298 43 A C -0.127 177.520 177.584 0.106 0.000 1.472 43 A CA 0.817 52.888 52.037 0.058 0.000 0.734 43 A CB -2.052 16.976 19.000 0.046 0.000 1.091 43 A HN 0.484 nan 8.150 nan 0.000 0.426 44 L N -0.075 121.244 121.223 0.159 0.000 2.445 44 L HA 0.339 4.678 4.340 -0.001 0.000 0.252 44 L C 1.274 178.183 176.870 0.065 0.000 1.105 44 L CA -0.164 54.760 54.840 0.139 0.000 0.943 44 L CB 1.251 43.452 42.059 0.236 0.000 1.277 44 L HN 0.564 nan 8.230 nan 0.000 0.465 45 E N 1.936 122.136 120.200 -0.001 0.000 2.153 45 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 45 E C 1.951 178.478 176.600 -0.123 0.000 0.988 45 E CA 1.749 58.121 56.400 -0.047 0.000 0.811 45 E CB 0.192 29.855 29.700 -0.062 0.000 0.746 45 E HN 0.624 nan 8.360 nan 0.000 0.466 46 G N -0.154 108.538 108.800 -0.180 0.000 2.432 46 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 46 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 46 G C 1.625 176.378 174.900 -0.246 0.000 1.135 46 G CA 1.057 45.998 45.100 -0.265 0.000 0.767 46 G HN 0.265 nan 8.290 nan 0.000 0.550 47 V N 0.268 120.040 119.914 -0.237 0.000 2.407 47 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 47 V C 2.928 178.936 176.094 -0.143 0.000 1.041 47 V CA 1.338 63.424 62.300 -0.358 0.000 1.040 47 V CB -0.722 30.698 31.823 -0.673 0.000 0.671 47 V HN 0.584 nan 8.190 nan 0.000 0.455 48 C N 1.147 120.459 119.300 0.021 0.000 2.376 48 C HA -0.235 4.224 4.460 -0.001 0.000 0.275 48 C C 3.089 178.074 174.990 -0.008 0.000 1.200 48 C CA 1.424 60.489 59.018 0.078 0.000 1.756 48 C CB -1.215 26.533 27.740 0.013 0.000 2.050 48 C HN 0.569 nan 8.230 nan 0.000 0.460 49 A N -0.921 121.858 122.820 -0.067 0.000 1.930 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 49 A C 2.035 179.609 177.584 -0.017 0.000 1.175 49 A CA 1.675 53.678 52.037 -0.056 0.000 0.627 49 A CB -1.063 17.858 19.000 -0.131 0.000 0.815 49 A HN 0.735 nan 8.150 nan 0.000 0.443 50 F N -0.191 119.615 119.950 -0.240 0.000 2.095 50 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 50 F C 1.814 177.410 175.800 -0.340 0.000 1.104 50 F CA 1.760 59.557 58.000 -0.338 0.000 1.232 50 F CB -0.377 38.278 39.000 -0.574 0.000 0.987 50 F HN 0.209 nan 8.300 nan 0.000 0.475 51 F N 0.454 120.332 119.950 -0.120 0.000 2.259 51 F HA -0.022 4.505 4.527 -0.001 0.000 0.298 51 F C 2.448 178.124 175.800 -0.208 0.000 1.088 51 F CA 0.885 58.743 58.000 -0.236 0.000 1.358 51 F CB -0.876 38.144 39.000 0.033 0.000 1.040 51 F HN -0.155 nan 8.300 nan 0.000 0.505 52 R N 0.389 120.910 120.500 0.036 0.000 2.096 52 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 52 R C 2.097 178.367 176.300 -0.050 0.000 1.127 52 R CA 1.343 57.447 56.100 0.006 0.000 0.968 52 R CB -0.707 29.570 30.300 -0.039 0.000 0.861 52 R HN 0.265 nan 8.270 nan 0.000 0.440 53 E N 1.203 121.327 120.200 -0.127 0.000 2.077 53 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 53 E C 2.004 178.469 176.600 -0.225 0.000 0.989 53 E CA 1.130 57.436 56.400 -0.157 0.000 0.800 53 E CB -0.328 29.264 29.700 -0.180 0.000 0.746 53 E HN 0.264 nan 8.360 nan 0.000 0.452 54 L N -0.162 120.820 121.223 -0.403 0.000 2.093 54 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 54 L C 2.508 179.248 176.870 -0.217 0.000 1.085 54 L CA 0.956 55.482 54.840 -0.524 0.000 0.755 54 L CB -0.575 40.761 42.059 -1.204 0.000 0.904 54 L HN 0.234 nan 8.230 nan 0.000 0.435 55 A N -0.043 122.751 122.820 -0.042 0.000 1.908 55 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 55 A C 2.263 179.915 177.584 0.114 0.000 1.181 55 A CA 2.026 54.163 52.037 0.167 0.000 0.627 55 A CB -0.512 18.611 19.000 0.205 0.000 0.818 55 A HN 0.493 nan 8.150 nan 0.000 0.445 56 E N -0.158 120.069 120.200 0.046 0.000 2.051 56 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 56 E C 1.915 178.539 176.600 0.040 0.000 0.991 56 E CA 1.351 57.775 56.400 0.041 0.000 0.799 56 E CB -0.168 29.537 29.700 0.008 0.000 0.748 56 E HN 0.741 nan 8.360 nan 0.000 0.449 57 E N 0.091 120.292 120.200 0.002 0.000 2.085 57 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 57 E C 2.129 178.796 176.600 0.111 0.000 0.994 57 E CA 0.973 57.379 56.400 0.010 0.000 0.801 57 E CB 0.081 29.750 29.700 -0.052 0.000 0.743 57 E HN 0.087 nan 8.360 nan 0.000 0.453 58 K N 0.690 121.192 120.400 0.171 0.000 2.097 58 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 58 K C 2.020 178.820 176.600 0.333 0.000 1.050 58 K CA 0.606 57.087 56.287 0.324 0.000 0.938 58 K CB -0.307 32.363 32.500 0.283 0.000 0.718 58 K HN 0.049 nan 8.250 nan 0.000 0.442 59 R N 1.738 122.367 120.500 0.214 0.000 2.081 59 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 59 R C 1.760 178.150 176.300 0.150 0.000 1.131 59 R CA 1.503 57.708 56.100 0.175 0.000 0.960 59 R CB -0.012 30.361 30.300 0.123 0.000 0.856 59 R HN 0.309 nan 8.270 nan 0.000 0.436 60 E N -1.108 119.158 120.200 0.111 0.000 2.110 60 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 60 E C 1.881 178.519 176.600 0.063 0.000 0.988 60 E CA 1.137 57.574 56.400 0.061 0.000 0.804 60 E CB -0.269 29.438 29.700 0.011 0.000 0.745 60 E HN 0.547 nan 8.360 nan 0.000 0.458 61 G N 1.206 110.073 108.800 0.112 0.000 2.421 61 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 61 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 61 G C 1.699 176.686 174.900 0.144 0.000 1.171 61 G CA 0.900 46.061 45.100 0.101 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 A N 0.894 123.822 122.820 0.179 0.000 1.908 62 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 62 A C 2.172 179.850 177.584 0.156 0.000 1.181 62 A CA 2.022 54.161 52.037 0.170 0.000 0.627 62 A CB -0.427 18.720 19.000 0.245 0.000 0.818 62 A HN 0.471 nan 8.150 nan 0.000 0.445 63 E N -0.958 119.328 120.200 0.144 0.000 2.110 63 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 63 E C 2.295 178.966 176.600 0.118 0.000 0.988 63 E CA 1.104 57.576 56.400 0.119 0.000 0.804 63 E CB -0.154 29.598 29.700 0.086 0.000 0.745 63 E HN 0.602 nan 8.360 nan 0.000 0.458 64 R N 0.795 121.378 120.500 0.140 0.000 2.081 64 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 64 R C 2.292 178.797 176.300 0.342 0.000 1.131 64 R CA 0.975 57.195 56.100 0.200 0.000 0.960 64 R CB -0.162 30.226 30.300 0.147 0.000 0.856 64 R HN 0.141 nan 8.270 nan 0.000 0.436 65 L N 0.470 121.890 121.223 0.328 0.000 2.046 65 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 65 L C 2.374 179.264 176.870 0.032 0.000 1.077 65 L CA 1.249 56.193 54.840 0.173 0.000 0.747 65 L CB -0.334 41.735 42.059 0.017 0.000 0.896 65 L HN 0.265 nan 8.230 nan 0.000 0.432 66 L N -0.446 120.813 121.223 0.060 0.000 2.093 66 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 66 L C 2.682 179.555 176.870 0.005 0.000 1.085 66 L CA 1.229 56.087 54.840 0.030 0.000 0.755 66 L CB -0.442 41.681 42.059 0.107 0.000 0.904 66 L HN 0.233 nan 8.230 nan 0.000 0.435 67 K N -0.015 120.401 120.400 0.027 0.000 2.057 67 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 67 K C 2.286 178.846 176.600 -0.067 0.000 1.049 67 K CA 1.402 57.690 56.287 0.001 0.000 0.931 67 K CB -0.077 32.442 32.500 0.032 0.000 0.714 67 K HN 0.135 nan 8.250 nan 0.000 0.440 68 M N 1.184 120.710 119.600 -0.123 0.000 2.117 68 M HA -0.210 4.269 4.480 -0.001 0.000 0.262 68 M C 2.121 178.230 176.300 -0.319 0.000 1.065 68 M CA 1.816 56.922 55.300 -0.323 0.000 1.114 68 M CB -0.487 31.598 32.600 -0.858 0.000 1.361 68 M HN 0.206 nan 8.290 nan 0.000 0.408 69 Q N 1.088 120.753 119.800 -0.224 0.000 2.062 69 Q HA -0.221 4.119 4.340 -0.001 0.000 0.209 69 Q C 1.601 177.482 176.000 -0.199 0.000 0.996 69 Q CA 2.634 58.334 55.803 -0.171 0.000 0.859 69 Q CB -0.373 28.316 28.738 -0.081 0.000 0.920 69 Q HN 0.535 nan 8.270 nan 0.000 0.415 70 N N -0.321 118.296 118.700 -0.138 0.000 2.188 70 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 70 N C 1.622 177.037 175.510 -0.159 0.000 1.018 70 N CA 1.268 54.248 53.050 -0.117 0.000 0.858 70 N CB -0.161 38.288 38.487 -0.062 0.000 0.989 70 N HN 0.426 nan 8.380 nan 0.000 0.426 71 Q N -0.053 119.636 119.800 -0.185 0.000 2.135 71 Q HA -0.009 4.330 4.340 -0.001 0.000 0.204 71 Q C 1.360 177.182 176.000 -0.297 0.000 0.981 71 Q CA 0.982 56.663 55.803 -0.202 0.000 0.856 71 Q CB 0.121 28.749 28.738 -0.183 0.000 0.902 71 Q HN 0.186 nan 8.270 nan 0.000 0.425 72 R N -1.123 119.109 120.500 -0.446 0.000 2.297 72 R HA 0.071 4.410 4.340 -0.001 0.000 0.197 72 R C 1.173 177.193 176.300 -0.467 0.000 0.943 72 R CA 0.858 56.571 56.100 -0.645 0.000 1.038 72 R CB 0.442 29.926 30.300 -1.359 0.000 0.957 72 R HN 0.446 nan 8.270 nan 0.000 0.484 73 G N -0.027 108.598 108.800 -0.293 0.000 2.157 73 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.239 73 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.239 73 G C 0.530 175.397 174.900 -0.054 0.000 0.982 73 G CA 0.057 45.074 45.100 -0.139 0.000 0.650 73 G HN 0.601 nan 8.290 nan 0.000 0.527 74 G N -0.778 107.987 108.800 -0.057 0.000 2.616 74 G HA2 0.562 4.521 3.960 -0.001 0.000 0.268 74 G HA3 0.562 4.521 3.960 -0.001 0.000 0.268 74 G C -0.119 174.793 174.900 0.020 0.000 1.213 74 G CA -0.559 44.613 45.100 0.120 0.000 0.926 74 G HN 0.325 nan 8.290 nan 0.000 0.523 75 R N -0.156 120.354 120.500 0.017 0.000 2.439 75 R HA 0.487 4.826 4.340 -0.001 0.000 0.310 75 R C -0.023 176.234 176.300 -0.071 0.000 0.955 75 R CA -0.728 55.358 56.100 -0.023 0.000 0.853 75 R CB 1.417 31.709 30.300 -0.013 0.000 1.171 75 R HN 0.653 nan 8.270 nan 0.000 0.449 76 A N 3.617 126.371 122.820 -0.110 0.000 2.520 76 A HA 0.244 4.563 4.320 -0.001 0.000 0.245 76 A C -0.348 177.051 177.584 -0.309 0.000 1.072 76 A CA 0.040 51.909 52.037 -0.279 0.000 0.761 76 A CB 0.085 18.903 19.000 -0.303 0.000 1.004 76 A HN 0.509 nan 8.150 nan 0.000 0.499 77 L N 3.547 124.522 121.223 -0.415 0.000 2.406 77 L HA 0.698 5.037 4.340 -0.001 0.000 0.272 77 L C -1.313 175.333 176.870 -0.374 0.000 0.980 77 L CA -0.179 54.502 54.840 -0.264 0.000 0.831 77 L CB 1.091 43.078 42.059 -0.119 0.000 1.253 77 L HN 0.583 nan 8.230 nan 0.000 0.406 78 F N 3.155 123.116 119.950 0.018 0.000 2.425 78 F HA 0.657 5.183 4.527 -0.002 0.000 0.331 78 F C 0.456 176.268 175.800 0.020 0.000 1.085 78 F CA -0.368 57.645 58.000 0.021 0.000 1.028 78 F CB 1.414 40.425 39.000 0.017 0.000 1.177 78 F HN 0.387 nan 8.300 nan 0.000 0.487 79 Q N 0.816 120.740 119.800 0.208 0.000 2.378 79 Q HA 0.291 4.630 4.340 -0.001 0.000 0.276 79 Q C -1.057 175.016 176.000 0.122 0.000 1.083 79 Q CA -0.997 54.883 55.803 0.128 0.000 0.856 79 Q CB 1.404 30.192 28.738 0.084 0.000 1.383 79 Q HN 0.513 nan 8.270 nan 0.000 0.458 80 D N 1.055 121.506 120.400 0.085 0.000 2.478 80 D HA 0.051 4.690 4.640 -0.001 0.000 0.234 80 D C -0.178 176.174 176.300 0.086 0.000 1.154 80 D CA 0.602 54.646 54.000 0.073 0.000 0.874 80 D CB 0.593 41.430 40.800 0.060 0.000 1.198 80 D HN 0.217 nan 8.370 nan 0.000 0.455 81 L N 2.282 123.555 121.223 0.084 0.000 2.265 81 L HA 0.163 4.502 4.340 -0.001 0.000 0.289 81 L C 0.861 177.831 176.870 0.166 0.000 1.033 81 L CA -0.739 54.170 54.840 0.116 0.000 0.814 81 L CB 0.958 43.061 42.059 0.073 0.000 1.203 81 L HN 0.276 nan 8.230 nan 0.000 0.423 82 Q N 3.838 123.731 119.800 0.155 0.000 2.373 82 Q HA 0.234 4.574 4.340 -0.001 0.000 0.255 82 Q C -0.430 175.682 176.000 0.186 0.000 0.980 82 Q CA -0.726 55.160 55.803 0.138 0.000 0.882 82 Q CB 1.010 29.797 28.738 0.082 0.000 1.249 82 Q HN 0.525 nan 8.270 nan 0.000 0.438 83 K N 1.537 122.009 120.400 0.120 0.000 2.336 83 K HA 0.287 4.607 4.320 -0.001 0.000 0.262 83 K C -2.373 174.168 176.600 -0.098 0.000 0.992 83 K CA -1.299 54.970 56.287 -0.030 0.000 0.927 83 K CB -0.299 32.173 32.500 -0.046 0.000 0.956 83 K HN 0.323 nan 8.250 nan 0.000 0.495 84 P HA -0.069 nan 4.420 nan 0.000 0.270 84 P C 0.296 177.573 177.300 -0.038 0.000 1.223 84 P CA -0.212 62.859 63.100 -0.049 0.000 0.785 84 P CB 0.754 32.488 31.700 0.056 0.000 0.923 85 S N -0.490 115.223 115.700 0.021 0.000 2.481 85 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 85 S C 0.584 175.016 174.600 -0.280 0.000 0.996 85 S CA 0.689 58.840 58.200 -0.082 0.000 0.942 85 S CB -0.334 62.858 63.200 -0.013 0.000 0.768 85 S HN 0.401 nan 8.310 nan 0.000 0.520 86 Q N 0.143 119.589 119.800 -0.591 0.000 2.423 86 Q HA 0.419 4.758 4.340 -0.001 0.000 0.278 86 Q C -0.656 174.813 176.000 -0.885 0.000 1.097 86 Q CA -0.582 54.652 55.803 -0.948 0.000 0.809 86 Q CB 1.854 29.608 28.738 -1.640 0.000 1.391 86 Q HN 0.133 nan 8.270 nan 0.000 0.428 87 D N 0.459 120.468 120.400 -0.650 0.000 2.301 87 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 87 D C -0.022 175.975 176.300 -0.505 0.000 0.979 87 D CA 0.917 54.663 54.000 -0.424 0.000 0.874 87 D CB 0.852 41.513 40.800 -0.233 0.000 0.968 87 D HN 0.538 nan 8.370 nan 0.000 0.510 88 E N -1.067 118.695 120.200 -0.731 0.000 2.293 88 E HA 0.341 4.690 4.350 -0.001 0.000 0.270 88 E C -0.907 175.031 176.600 -1.104 0.000 0.879 88 E CA -0.894 55.044 56.400 -0.770 0.000 0.756 88 E CB 0.454 29.986 29.700 -0.280 0.000 1.208 88 E HN -0.067 nan 8.360 nan 0.000 0.428 89 W N 2.651 123.157 121.300 -1.322 0.000 2.991 89 W HA 0.515 5.175 4.660 -0.001 0.000 0.391 89 W C 1.007 177.274 176.519 -0.421 0.000 1.054 89 W CA 0.290 57.162 57.345 -0.787 0.000 1.856 89 W CB 0.877 29.934 29.460 -0.671 0.000 1.132 89 W HN 1.100 nan 8.180 nan 0.000 0.601 90 G N 1.132 109.822 108.800 -0.184 0.000 2.528 90 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.262 90 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.262 90 G C 0.415 175.473 174.900 0.263 0.000 1.200 90 G CA 0.307 45.460 45.100 0.088 0.000 0.951 90 G HN 0.271 nan 8.290 nan 0.000 0.566 91 T N -3.009 111.694 114.554 0.248 0.000 2.824 91 T HA 0.573 4.922 4.350 -0.001 0.000 0.277 91 T C 1.646 176.609 174.700 0.438 0.000 0.975 91 T CA 1.019 63.299 62.100 0.300 0.000 0.966 91 T CB 1.026 70.004 68.868 0.183 0.000 1.054 91 T HN 1.005 nan 8.240 nan 0.000 0.533 92 T N 2.159 116.960 114.554 0.411 0.000 2.684 92 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 92 T C -0.837 173.970 174.700 0.178 0.000 1.036 92 T CA 1.536 63.829 62.100 0.321 0.000 1.148 92 T CB -1.423 67.522 68.868 0.128 0.000 0.863 92 T HN 0.581 nan 8.240 nan 0.000 0.436 93 P HA -0.034 nan 4.420 nan 0.000 0.217 93 P C 1.031 178.402 177.300 0.118 0.000 1.150 93 P CA 1.050 64.179 63.100 0.047 0.000 0.832 93 P CB -0.099 31.609 31.700 0.013 0.000 0.787 94 D N -0.356 120.141 120.400 0.162 0.000 2.104 94 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 94 D C 2.042 178.477 176.300 0.225 0.000 0.994 94 D CA 1.752 55.855 54.000 0.171 0.000 0.830 94 D CB -0.802 40.101 40.800 0.172 0.000 0.959 94 D HN 0.068 nan 8.370 nan 0.000 0.452 95 A N 0.481 123.494 122.820 0.322 0.000 1.898 95 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 95 A C 2.154 179.922 177.584 0.307 0.000 1.181 95 A CA 1.609 53.845 52.037 0.332 0.000 0.620 95 A CB -0.495 18.863 19.000 0.596 0.000 0.819 95 A HN 0.140 nan 8.150 nan 0.000 0.442 96 M N -0.039 119.757 119.600 0.326 0.000 2.159 96 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 96 M C 1.812 178.238 176.300 0.211 0.000 1.063 96 M CA 1.665 57.146 55.300 0.301 0.000 1.110 96 M CB -0.404 32.286 32.600 0.149 0.000 1.374 96 M HN 0.385 nan 8.290 nan 0.000 0.411 97 K N -0.652 119.839 120.400 0.153 0.000 2.026 97 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 97 K C 2.002 178.672 176.600 0.116 0.000 1.048 97 K CA 1.468 57.824 56.287 0.115 0.000 0.929 97 K CB -0.484 32.071 32.500 0.091 0.000 0.713 97 K HN 0.415 nan 8.250 nan 0.000 0.439 98 A N 1.572 124.469 122.820 0.127 0.000 1.908 98 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 98 A C 2.375 179.989 177.584 0.051 0.000 1.181 98 A CA 1.996 54.092 52.037 0.097 0.000 0.627 98 A CB -0.749 18.335 19.000 0.140 0.000 0.818 98 A HN 0.360 nan 8.150 nan 0.000 0.445 99 A N -0.163 122.724 122.820 0.111 0.000 1.902 99 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 99 A C 2.120 179.824 177.584 0.199 0.000 1.181 99 A CA 1.495 53.664 52.037 0.221 0.000 0.623 99 A CB -0.580 18.747 19.000 0.544 0.000 0.818 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N -0.493 120.179 120.570 0.170 0.000 2.226 100 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 100 I C 2.346 178.512 176.117 0.082 0.000 1.100 100 I CA 1.069 62.443 61.300 0.123 0.000 1.374 100 I CB -0.346 37.715 38.000 0.102 0.000 1.057 100 I HN 0.148 nan 8.210 nan 0.000 0.413 101 V N 0.795 120.749 119.914 0.067 0.000 2.287 101 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 101 V C 2.419 178.528 176.094 0.025 0.000 1.053 101 V CA 1.816 64.142 62.300 0.043 0.000 1.027 101 V CB -0.594 31.254 31.823 0.041 0.000 0.646 101 V HN 0.365 nan 8.190 nan 0.000 0.447 102 L N 0.204 121.432 121.223 0.008 0.000 2.012 102 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 102 L C 2.502 179.366 176.870 -0.009 0.000 1.073 102 L CA 1.987 56.804 54.840 -0.039 0.000 0.748 102 L CB -0.890 41.082 42.059 -0.146 0.000 0.891 102 L HN 0.278 nan 8.230 nan 0.000 0.431 103 E N 0.050 120.281 120.200 0.051 0.000 2.110 103 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 103 E C 2.208 178.832 176.600 0.041 0.000 0.988 103 E CA 1.145 57.581 56.400 0.059 0.000 0.804 103 E CB -0.210 29.552 29.700 0.103 0.000 0.745 103 E HN 0.565 nan 8.360 nan 0.000 0.458 104 K N 0.797 121.223 120.400 0.042 0.000 2.097 104 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 104 K C 2.361 178.978 176.600 0.029 0.000 1.049 104 K CA 1.458 57.767 56.287 0.037 0.000 0.933 104 K CB -0.139 32.382 32.500 0.035 0.000 0.717 104 K HN 0.098 nan 8.250 nan 0.000 0.442 105 S N 1.157 116.867 115.700 0.017 0.000 2.383 105 S HA -0.095 4.374 4.470 -0.001 0.000 0.227 105 S C 2.028 176.636 174.600 0.013 0.000 1.026 105 S CA 0.779 58.986 58.200 0.012 0.000 0.981 105 S CB -0.476 62.724 63.200 0.001 0.000 0.818 105 S HN 0.186 nan 8.310 nan 0.000 0.472 106 L N 1.812 123.029 121.223 -0.009 0.000 2.056 106 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 106 L C 2.973 179.891 176.870 0.079 0.000 1.078 106 L CA 1.652 56.485 54.840 -0.011 0.000 0.749 106 L CB -0.883 41.084 42.059 -0.152 0.000 0.901 106 L HN 0.518 nan 8.230 nan 0.000 0.433 107 N N -0.187 118.557 118.700 0.073 0.000 2.104 107 N HA -0.279 4.460 4.740 -0.001 0.000 0.190 107 N C 1.990 177.545 175.510 0.075 0.000 1.024 107 N CA 1.289 54.392 53.050 0.089 0.000 0.853 107 N CB 0.139 38.666 38.487 0.067 0.000 1.008 107 N HN 0.221 nan 8.380 nan 0.000 0.424 108 Q N 0.904 120.738 119.800 0.056 0.000 2.124 108 Q HA -0.000 4.339 4.340 -0.001 0.000 0.202 108 Q C 1.800 177.835 176.000 0.058 0.000 0.977 108 Q CA 1.746 57.578 55.803 0.048 0.000 0.850 108 Q CB -0.441 28.319 28.738 0.036 0.000 0.901 108 Q HN 0.431 nan 8.270 nan 0.000 0.429 109 A N -0.026 122.835 122.820 0.068 0.000 1.933 109 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 109 A C 2.086 179.724 177.584 0.090 0.000 1.175 109 A CA 1.392 53.476 52.037 0.078 0.000 0.628 109 A CB -0.725 18.331 19.000 0.093 0.000 0.814 109 A HN 0.447 nan 8.150 nan 0.000 0.444 110 L N -0.716 120.576 121.223 0.115 0.000 2.046 110 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 110 L C 2.559 179.495 176.870 0.110 0.000 1.077 110 L CA 1.034 55.941 54.840 0.113 0.000 0.747 110 L CB -0.540 41.610 42.059 0.151 0.000 0.896 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 L N -0.516 120.760 121.223 0.088 0.000 2.046 111 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 111 L C 2.266 179.193 176.870 0.094 0.000 1.077 111 L CA 1.100 55.984 54.840 0.075 0.000 0.747 111 L CB -0.681 41.402 42.059 0.039 0.000 0.896 111 L HN 0.285 nan 8.230 nan 0.000 0.432 112 D N 0.013 120.457 120.400 0.072 0.000 2.117 112 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 112 D C 2.053 178.390 176.300 0.062 0.000 0.987 112 D CA 1.082 55.117 54.000 0.059 0.000 0.829 112 D CB -0.184 40.642 40.800 0.043 0.000 0.961 112 D HN 0.121 nan 8.370 nan 0.000 0.460 113 L N 0.497 121.760 121.223 0.067 0.000 2.093 113 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 113 L C 2.145 179.056 176.870 0.068 0.000 1.085 113 L CA 1.720 56.589 54.840 0.049 0.000 0.755 113 L CB -0.718 41.363 42.059 0.037 0.000 0.904 113 L HN 0.153 nan 8.230 nan 0.000 0.435 114 H N -0.375 118.710 119.070 0.026 0.000 2.387 114 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 114 H C 1.930 177.272 175.328 0.023 0.000 1.090 114 H CA 1.522 57.589 56.048 0.031 0.000 1.332 114 H CB 0.258 30.040 29.762 0.034 0.000 1.386 114 H HN 0.451 nan 8.280 nan 0.000 0.516 115 A N 1.038 123.961 122.820 0.171 0.000 1.902 115 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 115 A C 2.540 180.143 177.584 0.032 0.000 1.181 115 A CA 1.347 53.447 52.037 0.106 0.000 0.623 115 A CB -0.776 18.273 19.000 0.081 0.000 0.818 115 A HN 0.407 nan 8.150 nan 0.000 0.443 116 L N 0.185 121.416 121.223 0.013 0.000 2.046 116 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 116 L C 2.402 179.246 176.870 -0.044 0.000 1.077 116 L CA 2.322 57.151 54.840 -0.018 0.000 0.747 116 L CB -1.177 40.867 42.059 -0.025 0.000 0.896 116 L HN 0.299 nan 8.230 nan 0.000 0.432 117 G N -1.433 107.326 108.800 -0.067 0.000 2.476 117 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 117 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 117 G C 1.608 176.451 174.900 -0.095 0.000 1.164 117 G CA 1.026 46.066 45.100 -0.099 0.000 0.768 117 G HN 0.485 nan 8.290 nan 0.000 0.560 118 S N 0.951 116.591 115.700 -0.100 0.000 2.356 118 S HA -0.020 4.449 4.470 -0.001 0.000 0.223 118 S C 2.776 177.365 174.600 -0.018 0.000 1.032 118 S CA 1.253 59.425 58.200 -0.046 0.000 1.005 118 S CB -0.411 62.796 63.200 0.012 0.000 0.867 118 S HN 0.606 nan 8.310 nan 0.000 0.449 119 A N 0.833 123.644 122.820 -0.014 0.000 2.019 119 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 119 A C 1.906 179.479 177.584 -0.019 0.000 1.164 119 A CA 1.017 53.047 52.037 -0.011 0.000 0.644 119 A CB -0.234 18.761 19.000 -0.009 0.000 0.805 119 A HN 0.387 nan 8.150 nan 0.000 0.449 120 Q N -1.458 118.324 119.800 -0.029 0.000 2.319 120 Q HA 0.371 4.710 4.340 -0.001 0.000 0.202 120 Q C 0.557 176.546 176.000 -0.019 0.000 0.896 120 Q CA 0.547 56.331 55.803 -0.031 0.000 0.942 120 Q CB -0.005 28.703 28.738 -0.050 0.000 1.083 120 Q HN 0.871 nan 8.270 nan 0.000 0.510 121 A N 2.483 125.294 122.820 -0.016 0.000 2.466 121 A HA -0.182 4.137 4.320 -0.001 0.000 0.295 121 A C -0.244 177.342 177.584 0.003 0.000 1.465 121 A CA 1.001 53.035 52.037 -0.006 0.000 0.744 121 A CB -1.570 17.430 19.000 0.001 0.000 1.098 121 A HN 0.258 nan 8.150 nan 0.000 0.402 122 D N 0.428 120.827 120.400 -0.003 0.000 2.434 122 D HA 0.384 5.023 4.640 -0.001 0.000 0.275 122 D C -0.911 175.405 176.300 0.026 0.000 1.172 122 D CA -1.484 52.534 54.000 0.030 0.000 0.916 122 D CB 0.822 41.645 40.800 0.037 0.000 1.041 122 D HN 0.266 nan 8.370 nan 0.000 0.501 123 P HA -0.147 nan 4.420 nan 0.000 0.223 123 P C 1.348 178.687 177.300 0.064 0.000 1.151 123 P CA 0.704 63.822 63.100 0.031 0.000 0.787 123 P CB 0.257 31.982 31.700 0.042 0.000 0.788 124 H N 0.468 119.559 119.070 0.035 0.000 2.357 124 H HA -0.042 4.513 4.556 -0.002 0.000 0.301 124 H C 1.836 177.224 175.328 0.100 0.000 1.082 124 H CA 0.798 56.881 56.048 0.059 0.000 1.342 124 H CB -0.382 29.396 29.762 0.028 0.000 1.389 124 H HN -0.030 nan 8.280 nan 0.000 0.511 125 L N 1.459 122.775 121.223 0.155 0.000 2.017 125 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 125 L C 3.125 180.049 176.870 0.089 0.000 1.073 125 L CA 1.996 56.919 54.840 0.138 0.000 0.745 125 L CB -1.442 40.695 42.059 0.129 0.000 0.894 125 L HN 0.538 nan 8.230 nan 0.000 0.432 126 C N -0.500 118.773 119.300 -0.044 0.000 2.425 126 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 126 C C 2.465 177.491 174.990 0.060 0.000 1.280 126 C CA 1.113 60.011 59.018 -0.200 0.000 1.744 126 C CB -1.049 26.385 27.740 -0.509 0.000 1.989 126 C HN 0.690 nan 8.230 nan 0.000 0.491 127 D N -0.596 119.824 120.400 0.034 0.000 2.149 127 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 127 D C 1.904 178.207 176.300 0.006 0.000 0.972 127 D CA 1.163 55.177 54.000 0.023 0.000 0.835 127 D CB -0.540 40.243 40.800 -0.027 0.000 0.966 127 D HN 0.575 nan 8.370 nan 0.000 0.476 128 F N 0.854 120.722 119.950 -0.136 0.000 2.126 128 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 128 F C 1.742 177.635 175.800 0.155 0.000 1.096 128 F CA 1.379 59.364 58.000 -0.024 0.000 1.255 128 F CB -0.221 38.756 39.000 -0.039 0.000 0.997 128 F HN 0.002 nan 8.300 nan 0.000 0.479 129 L N -0.147 121.172 121.223 0.160 0.000 2.141 129 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 129 L C 2.400 179.350 176.870 0.132 0.000 1.094 129 L CA 1.510 56.425 54.840 0.126 0.000 0.763 129 L CB -0.651 41.523 42.059 0.191 0.000 0.908 129 L HN 0.175 nan 8.230 nan 0.000 0.437 130 E N 0.033 120.284 120.200 0.084 0.000 2.046 130 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 130 E C 2.253 178.811 176.600 -0.069 0.000 0.982 130 E CA 1.488 57.906 56.400 0.029 0.000 0.800 130 E CB 0.031 29.748 29.700 0.028 0.000 0.756 130 E HN 0.204 nan 8.360 nan 0.000 0.449 131 S N -0.533 115.048 115.700 -0.199 0.000 2.356 131 S HA -0.150 4.319 4.470 -0.001 0.000 0.223 131 S C 1.546 175.881 174.600 -0.441 0.000 1.032 131 S CA 1.630 59.603 58.200 -0.377 0.000 1.005 131 S CB -0.447 62.397 63.200 -0.595 0.000 0.867 131 S HN 0.496 nan 8.310 nan 0.000 0.449 132 H N -1.709 117.214 119.070 -0.244 0.000 2.592 132 H HA 0.318 4.873 4.556 -0.002 0.000 0.265 132 H C 0.761 175.656 175.328 -0.720 0.000 0.955 132 H CA 0.462 56.211 56.048 -0.499 0.000 1.175 132 H CB 0.309 29.643 29.762 -0.713 0.000 1.433 132 H HN 0.328 nan 8.280 nan 0.000 0.537 133 F N -1.668 118.229 119.950 -0.088 0.000 2.083 133 F HA 0.151 4.677 4.527 -0.001 0.000 0.259 133 F C 1.572 177.384 175.800 0.020 0.000 0.953 133 F CA -0.146 57.850 58.000 -0.006 0.000 1.156 133 F CB -0.035 38.958 39.000 -0.012 0.000 1.297 133 F HN -0.119 nan 8.300 nan 0.000 0.733 134 L N 0.596 121.931 121.223 0.185 0.000 2.056 134 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 134 L C 1.794 178.688 176.870 0.041 0.000 1.078 134 L CA 1.406 56.305 54.840 0.100 0.000 0.749 134 L CB -0.492 41.596 42.059 0.050 0.000 0.901 134 L HN 0.131 nan 8.230 nan 0.000 0.433 135 D N -0.289 120.114 120.400 0.004 0.000 2.117 135 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 135 D C 2.134 178.425 176.300 -0.015 0.000 0.987 135 D CA 0.979 54.967 54.000 -0.019 0.000 0.829 135 D CB -0.155 40.618 40.800 -0.046 0.000 0.961 135 D HN 0.313 nan 8.370 nan 0.000 0.460 136 E N 0.877 121.065 120.200 -0.020 0.000 2.077 136 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 136 E C 2.000 178.608 176.600 0.013 0.000 0.989 136 E CA 0.683 57.069 56.400 -0.023 0.000 0.800 136 E CB -0.037 29.628 29.700 -0.059 0.000 0.746 136 E HN 0.339 nan 8.360 nan 0.000 0.452 137 E N 0.643 120.876 120.200 0.055 0.000 2.051 137 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 137 E C 2.379 179.002 176.600 0.039 0.000 0.991 137 E CA 0.533 56.974 56.400 0.069 0.000 0.799 137 E CB -0.386 29.379 29.700 0.108 0.000 0.748 137 E HN 0.076 nan 8.360 nan 0.000 0.449 138 V N 1.710 121.639 119.914 0.025 0.000 2.287 138 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 138 V C 2.342 178.436 176.094 0.001 0.000 1.053 138 V CA 1.840 64.146 62.300 0.011 0.000 1.027 138 V CB -0.355 31.468 31.823 0.001 0.000 0.646 138 V HN 0.240 nan 8.190 nan 0.000 0.447 139 K N -0.588 119.807 120.400 -0.007 0.000 2.057 139 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 139 K C 2.110 178.699 176.600 -0.019 0.000 1.049 139 K CA 1.525 57.801 56.287 -0.018 0.000 0.931 139 K CB -0.409 32.075 32.500 -0.027 0.000 0.714 139 K HN 0.281 nan 8.250 nan 0.000 0.440 140 L N 1.579 122.797 121.223 -0.008 0.000 2.056 140 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 140 L C 1.944 178.823 176.870 0.016 0.000 1.078 140 L CA 1.482 56.321 54.840 -0.002 0.000 0.749 140 L CB -0.229 41.831 42.059 0.001 0.000 0.901 140 L HN 0.123 nan 8.230 nan 0.000 0.433 141 I N -0.549 120.036 120.570 0.025 0.000 2.315 141 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 141 I C 2.448 178.571 176.117 0.010 0.000 1.117 141 I CA 1.220 62.540 61.300 0.034 0.000 1.404 141 I CB -0.359 37.664 38.000 0.038 0.000 1.071 141 I HN 0.252 nan 8.210 nan 0.000 0.419 142 K N 1.866 122.261 120.400 -0.008 0.000 2.026 142 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 142 K C 2.058 178.620 176.600 -0.062 0.000 1.048 142 K CA 1.719 57.991 56.287 -0.025 0.000 0.929 142 K CB -0.281 32.204 32.500 -0.024 0.000 0.713 142 K HN 0.106 nan 8.250 nan 0.000 0.439 143 K N -0.112 120.232 120.400 -0.092 0.000 2.032 143 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 143 K C 2.092 178.499 176.600 -0.322 0.000 1.048 143 K CA 1.936 58.088 56.287 -0.225 0.000 0.927 143 K CB -0.143 32.246 32.500 -0.184 0.000 0.712 143 K HN 0.191 nan 8.250 nan 0.000 0.441 144 M N -0.177 119.366 119.600 -0.096 0.000 2.117 144 M HA -0.088 4.391 4.480 -0.001 0.000 0.262 144 M C 2.285 178.598 176.300 0.021 0.000 1.065 144 M CA 1.717 57.032 55.300 0.024 0.000 1.114 144 M CB -0.432 32.258 32.600 0.150 0.000 1.361 144 M HN 0.404 nan 8.290 nan 0.000 0.408 145 G N 0.313 109.115 108.800 0.003 0.000 2.418 145 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 145 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 145 G C 1.008 175.910 174.900 0.002 0.000 1.158 145 G CA 1.138 46.243 45.100 0.009 0.000 0.771 145 G HN 0.338 nan 8.290 nan 0.000 0.545 146 D N 0.037 120.422 120.400 -0.025 0.000 2.097 146 D HA -0.067 4.573 4.640 -0.001 0.000 0.195 146 D C 2.093 178.452 176.300 0.099 0.000 0.989 146 D CA 0.932 54.935 54.000 0.006 0.000 0.827 146 D CB -0.530 40.251 40.800 -0.033 0.000 0.966 146 D HN 0.554 nan 8.370 nan 0.000 0.456 147 H N -0.404 118.678 119.070 0.020 0.000 2.319 147 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 147 H C 2.103 177.318 175.328 -0.188 0.000 1.092 147 H CA 0.503 56.563 56.048 0.019 0.000 1.302 147 H CB -0.001 29.765 29.762 0.007 0.000 1.373 147 H HN 0.016 nan 8.280 nan 0.000 0.497 148 L N 0.678 121.905 121.223 0.006 0.000 2.042 148 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 148 L C 2.226 179.040 176.870 -0.093 0.000 1.076 148 L CA 1.804 56.600 54.840 -0.073 0.000 0.749 148 L CB -0.777 41.280 42.059 -0.005 0.000 0.893 148 L HN 0.157 nan 8.230 nan 0.000 0.432 149 T N -0.315 114.215 114.554 -0.039 0.000 2.746 149 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 149 T C 1.681 176.349 174.700 -0.053 0.000 1.039 149 T CA 1.874 63.955 62.100 -0.032 0.000 1.142 149 T CB -0.376 68.491 68.868 -0.002 0.000 0.866 149 T HN 0.440 nan 8.240 nan 0.000 0.444 150 N N 0.656 119.328 118.700 -0.048 0.000 2.084 150 N HA 0.035 4.774 4.740 -0.001 0.000 0.190 150 N C 1.765 177.152 175.510 -0.204 0.000 1.030 150 N CA 0.960 53.986 53.050 -0.040 0.000 0.849 150 N CB -0.291 38.287 38.487 0.152 0.000 1.012 150 N HN 0.340 nan 8.380 nan 0.000 0.423 151 I N 0.862 121.119 120.570 -0.521 0.000 2.226 151 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 151 I C 2.145 178.120 176.117 -0.238 0.000 1.100 151 I CA 1.238 62.193 61.300 -0.575 0.000 1.374 151 I CB -0.325 37.242 38.000 -0.721 0.000 1.057 151 I HN 0.205 nan 8.210 nan 0.000 0.413 152 Q N 0.203 119.903 119.800 -0.167 0.000 2.124 152 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 152 Q C 2.370 178.339 176.000 -0.052 0.000 0.977 152 Q CA 1.359 57.113 55.803 -0.081 0.000 0.850 152 Q CB -0.255 28.451 28.738 -0.054 0.000 0.901 152 Q HN 0.408 nan 8.270 nan 0.000 0.429 153 R N 0.639 121.108 120.500 -0.051 0.000 2.081 153 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 153 R C 2.086 178.377 176.300 -0.014 0.000 1.131 153 R CA 1.083 57.170 56.100 -0.022 0.000 0.960 153 R CB -0.105 30.189 30.300 -0.011 0.000 0.856 153 R HN 0.242 nan 8.270 nan 0.000 0.436 154 L N 0.261 121.469 121.223 -0.024 0.000 2.072 154 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 154 L C 2.358 179.230 176.870 0.003 0.000 1.079 154 L CA 0.897 55.737 54.840 0.000 0.000 0.752 154 L CB -0.171 41.895 42.059 0.012 0.000 0.906 154 L HN 0.178 nan 8.230 nan 0.000 0.436 155 V N -3.809 116.096 119.914 -0.014 0.000 3.129 155 V HA 0.117 4.236 4.120 -0.001 0.000 0.259 155 V C 2.142 178.239 176.094 0.006 0.000 1.116 155 V CA 1.193 63.494 62.300 0.002 0.000 1.127 155 V CB -1.067 30.756 31.823 -0.001 0.000 0.742 155 V HN 0.334 nan 8.190 nan 0.000 0.474 156 G N 0.260 109.060 108.800 -0.001 0.000 2.443 156 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.219 156 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.219 156 G C 1.576 176.481 174.900 0.008 0.000 1.131 156 G CA 1.082 46.184 45.100 0.003 0.000 0.775 156 G HN 0.540 nan 8.290 nan 0.000 0.547 157 S N -0.490 115.216 115.700 0.010 0.000 2.325 157 S HA 0.131 4.600 4.470 -0.001 0.000 0.214 157 S C 0.732 175.342 174.600 0.017 0.000 1.031 157 S CA 0.625 58.834 58.200 0.014 0.000 0.972 157 S CB 0.072 63.282 63.200 0.017 0.000 0.908 157 S HN 0.313 nan 8.310 nan 0.000 0.453 158 Q N -1.008 118.805 119.800 0.023 0.000 2.275 158 Q HA 0.489 4.828 4.340 -0.001 0.000 0.258 158 Q C 0.131 176.153 176.000 0.035 0.000 0.960 158 Q CA -0.188 55.631 55.803 0.027 0.000 0.801 158 Q CB 1.901 30.657 28.738 0.029 0.000 1.302 158 Q HN 0.280 nan 8.270 nan 0.000 0.433 159 A N 2.671 125.511 122.820 0.034 0.000 1.845 159 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 159 A C 1.761 179.382 177.584 0.062 0.000 1.195 159 A CA 2.269 54.332 52.037 0.044 0.000 0.616 159 A CB -0.877 18.148 19.000 0.041 0.000 0.832 159 A HN 0.831 nan 8.150 nan 0.000 0.443 160 G N -0.243 108.591 108.800 0.056 0.000 2.459 160 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 160 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 160 G C 1.531 176.487 174.900 0.093 0.000 1.183 160 G CA 1.305 46.445 45.100 0.067 0.000 0.776 160 G HN 0.542 nan 8.290 nan 0.000 0.552 161 L N 1.629 122.897 121.223 0.074 0.000 2.046 161 L HA 0.124 4.463 4.340 -0.001 0.000 0.208 161 L C 2.781 179.739 176.870 0.146 0.000 1.077 161 L CA 2.515 57.415 54.840 0.101 0.000 0.747 161 L CB -1.033 41.063 42.059 0.062 0.000 0.896 161 L HN 0.171 nan 8.230 nan 0.000 0.432 162 G N -1.216 107.646 108.800 0.103 0.000 2.421 162 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 162 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 162 G C 1.450 176.425 174.900 0.125 0.000 1.171 162 G CA 0.759 45.916 45.100 0.095 0.000 0.775 162 G HN 0.537 nan 8.290 nan 0.000 0.543 163 E N -0.652 119.627 120.200 0.131 0.000 2.077 163 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 163 E C 2.102 178.816 176.600 0.190 0.000 0.989 163 E CA 0.972 57.466 56.400 0.156 0.000 0.800 163 E CB -0.246 29.549 29.700 0.159 0.000 0.746 163 E HN 0.567 nan 8.360 nan 0.000 0.452 164 Y N 1.500 121.841 120.300 0.069 0.000 2.145 164 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 164 Y C 2.033 177.951 175.900 0.029 0.000 1.145 164 Y CA 1.384 59.510 58.100 0.042 0.000 1.148 164 Y CB -0.260 38.217 38.460 0.028 0.000 0.981 164 Y HN -0.066 nan 8.280 nan 0.000 0.507 165 L N -1.333 119.940 121.223 0.082 0.000 2.083 165 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 165 L C 2.314 179.139 176.870 -0.074 0.000 1.083 165 L CA 1.414 56.237 54.840 -0.029 0.000 0.752 165 L CB -0.699 41.408 42.059 0.079 0.000 0.899 165 L HN 0.279 nan 8.230 nan 0.000 0.433 166 F N 0.911 120.779 119.950 -0.137 0.000 2.102 166 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 166 F C 2.661 178.308 175.800 -0.254 0.000 1.105 166 F CA 1.737 59.629 58.000 -0.181 0.000 1.239 166 F CB -0.188 38.714 39.000 -0.164 0.000 0.991 166 F HN 0.063 nan 8.300 nan 0.000 0.474 167 E N 0.351 120.413 120.200 -0.231 0.000 2.110 167 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 167 E C 2.262 178.606 176.600 -0.426 0.000 0.988 167 E CA 0.943 57.130 56.400 -0.354 0.000 0.804 167 E CB -0.073 29.511 29.700 -0.194 0.000 0.745 167 E HN 0.311 nan 8.360 nan 0.000 0.458 168 R N -0.148 120.081 120.500 -0.452 0.000 2.093 168 R HA 0.051 4.390 4.340 -0.001 0.000 0.224 168 R C 2.416 178.521 176.300 -0.325 0.000 1.101 168 R CA 0.653 56.499 56.100 -0.424 0.000 0.979 168 R CB -0.231 29.743 30.300 -0.543 0.000 0.877 168 R HN 0.289 nan 8.270 nan 0.000 0.441 169 L N -0.960 120.068 121.223 -0.324 0.000 2.609 169 L HA 0.129 4.468 4.340 -0.001 0.000 0.230 169 L C 1.546 178.237 176.870 -0.298 0.000 1.087 169 L CA 0.448 55.140 54.840 -0.247 0.000 0.874 169 L CB 0.261 42.222 42.059 -0.163 0.000 1.114 169 L HN 0.047 nan 8.230 nan 0.000 0.488 170 T N -0.481 113.767 114.554 -0.510 0.000 3.071 170 T HA 0.169 4.518 4.350 -0.001 0.000 0.239 170 T C 1.807 176.148 174.700 -0.597 0.000 0.997 170 T CA 0.489 62.218 62.100 -0.618 0.000 1.134 170 T CB 0.352 68.571 68.868 -1.082 0.000 0.928 170 T HN 0.039 nan 8.240 nan 0.000 0.453 171 L N -0.119 120.670 121.223 -0.723 0.000 2.221 171 L HA 0.241 4.580 4.340 -0.001 0.000 0.202 171 L C 1.062 177.745 176.870 -0.312 0.000 1.074 171 L CA 0.360 54.875 54.840 -0.542 0.000 0.795 171 L CB -0.090 41.578 42.059 -0.651 0.000 0.960 171 L HN -0.039 nan 8.230 nan 0.000 0.458 172 K N 1.317 121.516 120.400 -0.334 0.000 2.451 172 K HA 0.079 4.398 4.320 -0.001 0.000 0.280 172 K C -0.618 175.868 176.600 -0.190 0.000 1.020 172 K CA 0.483 56.588 56.287 -0.304 0.000 1.008 172 K CB 0.432 32.772 32.500 -0.267 0.000 0.917 172 K HN 0.307 nan 8.250 nan 0.000 0.478 173 H N 0.000 118.999 119.070 -0.118 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 173 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 173 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496