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 3lqu_1_B DATA FIRST_RESID 11 DATA SEQUENCE TPFERVELAL DALREGRGVM VLDXXXXENE GDMIFPAETM TVEQMALTIR DATA SEQUENCE HGSGIVCLCI TEDRRKQLDL PMMVENNTSA YGTGFTVTIE AAEGVTTGVS DATA SEQUENCE AADRVTTVRA AIKDGAKPSD LNRPGHVFPL RAQAGGVLTR GGHTEATIDL DATA SEQUENCE MTLAGFKPAG VLCELTNDDG TMARAPECIA FAGQHNMAVV TIEDLVAYRQ DATA SEQUENCE AH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.693 174.700 -0.012 0.000 1.109 11 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 11 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 12 P HA -0.080 nan 4.420 nan 0.000 0.218 12 P C 0.994 178.362 177.300 0.114 0.000 1.147 12 P CA 1.221 64.279 63.100 -0.071 0.000 0.827 12 P CB -0.132 31.431 31.700 -0.229 0.000 0.778 13 F N -0.696 119.322 119.950 0.113 0.000 2.335 13 F HA 0.022 4.556 4.527 0.011 0.000 0.296 13 F C 2.193 178.095 175.800 0.171 0.000 1.091 13 F CA 0.290 58.410 58.000 0.200 0.000 1.399 13 F CB -1.215 37.877 39.000 0.154 0.000 1.067 13 F HN 0.022 nan 8.300 nan 0.000 0.520 14 E N 0.349 120.715 120.200 0.277 0.000 2.017 14 E HA -0.205 4.151 4.350 0.011 0.000 0.193 14 E C 2.299 178.975 176.600 0.126 0.000 0.997 14 E CA 1.222 57.725 56.400 0.171 0.000 0.804 14 E CB -0.235 29.528 29.700 0.105 0.000 0.757 14 E HN 0.331 nan 8.360 nan 0.000 0.448 15 R N 0.592 121.152 120.500 0.099 0.000 2.115 15 R HA -0.194 4.153 4.340 0.011 0.000 0.239 15 R C 2.528 178.846 176.300 0.031 0.000 1.133 15 R CA 1.823 57.955 56.100 0.053 0.000 0.935 15 R CB -0.964 29.359 30.300 0.039 0.000 0.853 15 R HN 0.085 nan 8.270 nan 0.000 0.433 16 V N 1.684 121.622 119.914 0.040 0.000 2.380 16 V HA -0.246 3.881 4.120 0.011 0.000 0.251 16 V C 2.310 178.324 176.094 -0.134 0.000 1.063 16 V CA 1.854 64.093 62.300 -0.102 0.000 1.055 16 V CB -0.503 31.166 31.823 -0.257 0.000 0.657 16 V HN 0.324 nan 8.190 nan 0.000 0.455 17 E N -0.227 119.966 120.200 -0.012 0.000 2.072 17 E HA -0.134 4.222 4.350 0.011 0.000 0.191 17 E C 2.119 178.724 176.600 0.008 0.000 0.985 17 E CA 0.919 57.327 56.400 0.014 0.000 0.801 17 E CB -0.282 29.482 29.700 0.106 0.000 0.750 17 E HN 0.415 nan 8.360 nan 0.000 0.452 18 L N 0.833 122.067 121.223 0.019 0.000 2.217 18 L HA -0.044 4.303 4.340 0.011 0.000 0.211 18 L C 2.276 179.144 176.870 -0.003 0.000 1.107 18 L CA 1.234 56.082 54.840 0.014 0.000 0.783 18 L CB -1.020 41.050 42.059 0.019 0.000 0.919 18 L HN 0.006 nan 8.230 nan 0.000 0.442 19 A N 0.033 122.840 122.820 -0.022 0.000 1.851 19 A HA -0.192 4.135 4.320 0.011 0.000 0.216 19 A C 2.232 179.799 177.584 -0.028 0.000 1.195 19 A CA 1.913 53.927 52.037 -0.038 0.000 0.622 19 A CB -0.905 18.057 19.000 -0.063 0.000 0.831 19 A HN 0.385 nan 8.150 nan 0.000 0.444 20 L N -0.599 120.602 121.223 -0.037 0.000 2.079 20 L HA -0.214 4.133 4.340 0.011 0.000 0.210 20 L C 2.058 178.949 176.870 0.035 0.000 1.081 20 L CA 1.553 56.392 54.840 -0.001 0.000 0.752 20 L CB -1.004 41.038 42.059 -0.029 0.000 0.896 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 D N 0.502 120.914 120.400 0.020 0.000 2.117 21 D HA -0.126 4.520 4.640 0.011 0.000 0.197 21 D C 2.242 178.566 176.300 0.039 0.000 0.987 21 D CA 1.541 55.560 54.000 0.031 0.000 0.829 21 D CB 0.050 40.864 40.800 0.024 0.000 0.961 21 D HN 0.340 nan 8.370 nan 0.000 0.460 22 A N 1.174 124.008 122.820 0.023 0.000 1.828 22 A HA -0.148 4.179 4.320 0.011 0.000 0.215 22 A C 2.450 180.058 177.584 0.040 0.000 1.203 22 A CA 1.026 53.074 52.037 0.017 0.000 0.614 22 A CB -1.076 17.915 19.000 -0.016 0.000 0.844 22 A HN 0.201 nan 8.150 nan 0.000 0.445 23 L N -0.952 120.289 121.223 0.030 0.000 2.054 23 L HA -0.333 4.013 4.340 0.011 0.000 0.220 23 L C 2.940 179.947 176.870 0.228 0.000 1.081 23 L CA 2.133 57.010 54.840 0.061 0.000 0.780 23 L CB -0.591 41.504 42.059 0.060 0.000 0.893 23 L HN 0.430 nan 8.230 nan 0.000 0.438 24 R N -0.147 120.509 120.500 0.259 0.000 2.091 24 R HA -0.191 4.156 4.340 0.011 0.000 0.238 24 R C 2.024 178.446 176.300 0.203 0.000 1.136 24 R CA 1.637 57.898 56.100 0.268 0.000 0.959 24 R CB -0.244 30.119 30.300 0.105 0.000 0.856 24 R HN 0.491 nan 8.270 nan 0.000 0.437 25 E N -1.035 119.242 120.200 0.129 0.000 2.427 25 E HA 0.018 4.374 4.350 0.011 0.000 0.196 25 E C 0.683 177.346 176.600 0.105 0.000 1.028 25 E CA 0.445 56.903 56.400 0.096 0.000 0.864 25 E CB 0.472 30.210 29.700 0.063 0.000 0.813 25 E HN 0.556 nan 8.360 nan 0.000 0.514 26 G N 1.554 110.427 108.800 0.121 0.000 2.130 26 G HA2 -0.258 3.709 3.960 0.011 0.000 0.216 26 G HA3 -0.258 3.709 3.960 0.011 0.000 0.216 26 G C 0.020 174.991 174.900 0.117 0.000 0.999 26 G CA -0.187 44.982 45.100 0.114 0.000 0.686 26 G HN 0.084 nan 8.290 nan 0.000 0.515 27 R N -0.428 120.120 120.500 0.080 0.000 2.700 27 R HA 0.654 5.001 4.340 0.011 0.000 0.253 27 R C 0.933 177.202 176.300 -0.053 0.000 1.091 27 R CA -0.177 55.960 56.100 0.063 0.000 1.104 27 R CB 0.827 31.146 30.300 0.031 0.000 1.202 27 R HN 0.265 nan 8.270 nan 0.000 0.532 28 G N -0.100 108.591 108.800 -0.182 0.000 2.477 28 G HA2 0.443 4.410 3.960 0.011 0.000 0.304 28 G HA3 0.443 4.410 3.960 0.011 0.000 0.304 28 G C -0.925 173.777 174.900 -0.330 0.000 1.175 28 G CA -0.435 44.302 45.100 -0.604 0.000 0.907 28 G HN 0.225 nan 8.290 nan 0.000 0.509 29 V N 2.571 122.269 119.914 -0.360 0.000 2.495 29 V HA 0.336 4.463 4.120 0.011 0.000 0.298 29 V C -0.051 175.951 176.094 -0.154 0.000 1.031 29 V CA -0.857 61.331 62.300 -0.186 0.000 0.871 29 V CB 1.734 33.471 31.823 -0.142 0.000 0.988 29 V HN 0.641 nan 8.190 nan 0.000 0.432 30 M N 4.828 124.386 119.600 -0.071 0.000 2.146 30 M HA 0.408 4.895 4.480 0.011 0.000 0.357 30 M C -0.750 175.537 176.300 -0.021 0.000 1.261 30 M CA -0.091 55.189 55.300 -0.033 0.000 1.106 30 M CB 1.251 33.863 32.600 0.020 0.000 1.612 30 M HN 0.392 nan 8.290 nan 0.000 0.470 31 V N 6.523 126.433 119.914 -0.006 0.000 2.409 31 V HA 0.517 4.644 4.120 0.011 0.000 0.291 31 V C -0.082 176.077 176.094 0.108 0.000 1.020 31 V CA -0.636 61.692 62.300 0.046 0.000 0.848 31 V CB 1.777 33.649 31.823 0.081 0.000 0.990 31 V HN 0.743 nan 8.190 nan 0.000 0.430 32 L N 4.849 126.117 121.223 0.076 0.000 2.303 32 L HA 0.845 5.191 4.340 0.011 0.000 0.266 32 L C -0.544 176.349 176.870 0.039 0.000 1.011 32 L CA -0.410 54.485 54.840 0.091 0.000 0.818 32 L CB 2.186 44.269 42.059 0.039 0.000 1.326 32 L HN 0.838 nan 8.230 nan 0.000 0.435 39 N N 0.365 119.074 118.700 0.016 0.000 2.925 39 N HA -0.206 4.541 4.740 0.011 0.000 0.244 39 N C -0.232 175.292 175.510 0.023 0.000 1.000 39 N CA 0.930 53.993 53.050 0.021 0.000 0.895 39 N CB -0.447 38.053 38.487 0.021 0.000 1.119 39 N HN 0.294 nan 8.380 nan 0.000 0.569 40 E N -0.565 119.663 120.200 0.046 0.000 3.188 40 E HA 0.659 5.016 4.350 0.011 0.000 0.262 40 E C 0.324 176.928 176.600 0.006 0.000 1.341 40 E CA 0.314 56.711 56.400 -0.004 0.000 1.140 40 E CB 0.949 30.602 29.700 -0.077 0.000 1.306 40 E HN 0.328 nan 8.360 nan 0.000 0.694 41 G N 0.874 109.613 108.800 -0.103 0.000 2.608 41 G HA2 0.352 4.318 3.960 0.011 0.000 0.285 41 G HA3 0.352 4.318 3.960 0.011 0.000 0.285 41 G C -1.801 172.984 174.900 -0.190 0.000 1.407 41 G CA -0.569 44.477 45.100 -0.090 0.000 1.276 41 G HN 0.301 nan 8.290 nan 0.000 0.587 42 D N 2.627 122.904 120.400 -0.205 0.000 2.414 42 D HA 0.363 5.010 4.640 0.011 0.000 0.232 42 D C 0.735 176.958 176.300 -0.128 0.000 1.070 42 D CA -0.286 53.576 54.000 -0.229 0.000 0.839 42 D CB 1.538 42.128 40.800 -0.351 0.000 1.079 42 D HN 0.331 nan 8.370 nan 0.000 0.521 43 M N 2.795 122.330 119.600 -0.107 0.000 2.338 43 M HA 0.100 4.587 4.480 0.011 0.000 0.360 43 M C 0.375 176.632 176.300 -0.073 0.000 1.547 43 M CA 0.584 55.839 55.300 -0.076 0.000 1.001 43 M CB -0.149 32.504 32.600 0.089 0.000 2.008 43 M HN 0.378 nan 8.290 nan 0.000 0.464 44 I N -0.066 120.363 120.570 -0.236 0.000 2.689 44 I HA 0.822 4.999 4.170 0.011 0.000 0.299 44 I C -1.532 174.337 176.117 -0.414 0.000 1.059 44 I CA -0.838 60.373 61.300 -0.148 0.000 1.055 44 I CB 1.955 39.900 38.000 -0.092 0.000 1.243 44 I HN 0.446 nan 8.210 nan 0.000 0.425 45 F N 3.037 122.948 119.950 -0.065 0.000 2.613 45 F HA 0.661 5.193 4.527 0.009 0.000 0.310 45 F C -2.558 173.143 175.800 -0.165 0.000 1.085 45 F CA -2.359 55.581 58.000 -0.100 0.000 0.945 45 F CB 1.841 40.796 39.000 -0.075 0.000 1.298 45 F HN 0.275 nan 8.300 nan 0.000 0.455 46 P HA 0.202 nan 4.420 nan 0.000 0.272 46 P C -0.174 177.032 177.300 -0.157 0.000 1.223 46 P CA -0.110 62.800 63.100 -0.316 0.000 0.784 46 P CB 0.931 32.057 31.700 -0.957 0.000 0.923 47 A N 2.086 124.837 122.820 -0.114 0.000 2.208 47 A HA -0.061 4.266 4.320 0.011 0.000 0.209 47 A C 1.434 178.993 177.584 -0.041 0.000 1.161 47 A CA 0.968 52.975 52.037 -0.050 0.000 0.782 47 A CB -0.766 18.223 19.000 -0.018 0.000 0.816 47 A HN 0.600 nan 8.150 nan 0.000 0.477 48 E N -0.868 119.293 120.200 -0.065 0.000 2.447 48 E HA -0.022 4.335 4.350 0.011 0.000 0.195 48 E C 1.448 178.063 176.600 0.024 0.000 1.028 48 E CA 1.094 57.507 56.400 0.021 0.000 0.876 48 E CB 0.250 30.037 29.700 0.146 0.000 0.885 48 E HN 0.731 nan 8.360 nan 0.000 0.500 49 T N -2.275 112.255 114.554 -0.041 0.000 2.966 49 T HA 0.183 4.540 4.350 0.011 0.000 0.254 49 T C 0.773 175.466 174.700 -0.012 0.000 0.961 49 T CA -0.509 61.592 62.100 0.002 0.000 0.915 49 T CB -0.043 68.841 68.868 0.027 0.000 1.186 49 T HN -0.041 nan 8.240 nan 0.000 0.505 50 M N 4.445 124.022 119.600 -0.038 0.000 2.255 50 M HA 0.130 4.617 4.480 0.011 0.000 0.356 50 M C 0.294 176.525 176.300 -0.116 0.000 1.338 50 M CA 0.503 55.747 55.300 -0.093 0.000 0.962 50 M CB 0.470 32.986 32.600 -0.140 0.000 1.877 50 M HN 0.503 nan 8.290 nan 0.000 0.463 51 T N 1.501 115.964 114.554 -0.152 0.000 2.912 51 T HA 0.384 4.741 4.350 0.011 0.000 0.280 51 T C 1.029 175.645 174.700 -0.140 0.000 0.989 51 T CA -1.100 60.936 62.100 -0.107 0.000 0.995 51 T CB 1.293 70.124 68.868 -0.062 0.000 1.077 51 T HN 0.546 nan 8.240 nan 0.000 0.531 52 V N 0.928 120.787 119.914 -0.092 0.000 2.237 52 V HA -0.154 3.973 4.120 0.011 0.000 0.245 52 V C 2.856 178.891 176.094 -0.097 0.000 1.046 52 V CA 2.309 64.556 62.300 -0.087 0.000 1.007 52 V CB -1.040 30.749 31.823 -0.056 0.000 0.638 52 V HN 1.087 nan 8.190 nan 0.000 0.445 53 E N -0.113 120.043 120.200 -0.072 0.000 2.086 53 E HA -0.355 4.002 4.350 0.011 0.000 0.205 53 E C 2.291 178.832 176.600 -0.098 0.000 1.027 53 E CA 2.311 58.677 56.400 -0.058 0.000 0.830 53 E CB -0.203 29.481 29.700 -0.027 0.000 0.751 53 E HN 0.682 nan 8.360 nan 0.000 0.456 54 Q N -0.385 119.315 119.800 -0.165 0.000 2.096 54 Q HA -0.251 4.096 4.340 0.011 0.000 0.208 54 Q C 2.244 177.983 176.000 -0.435 0.000 0.993 54 Q CA 2.145 57.731 55.803 -0.362 0.000 0.862 54 Q CB -0.234 28.153 28.738 -0.585 0.000 0.915 54 Q HN 0.327 nan 8.270 nan 0.000 0.416 55 M N 0.480 119.883 119.600 -0.329 0.000 2.065 55 M HA -0.147 4.340 4.480 0.011 0.000 0.259 55 M C 2.016 178.242 176.300 -0.124 0.000 1.069 55 M CA 2.060 57.227 55.300 -0.221 0.000 1.110 55 M CB -0.520 31.989 32.600 -0.150 0.000 1.328 55 M HN 0.162 nan 8.290 nan 0.000 0.405 56 A N -0.235 122.528 122.820 -0.095 0.000 1.948 56 A HA -0.162 4.165 4.320 0.011 0.000 0.220 56 A C 2.155 179.716 177.584 -0.038 0.000 1.177 56 A CA 1.984 53.988 52.037 -0.055 0.000 0.636 56 A CB -1.238 17.736 19.000 -0.042 0.000 0.815 56 A HN 0.652 nan 8.150 nan 0.000 0.449 57 L N -0.514 120.691 121.223 -0.030 0.000 2.109 57 L HA -0.048 4.299 4.340 0.011 0.000 0.207 57 L C 2.363 179.271 176.870 0.063 0.000 1.086 57 L CA 2.720 57.579 54.840 0.032 0.000 0.760 57 L CB -0.979 41.103 42.059 0.039 0.000 0.910 57 L HN 0.334 nan 8.230 nan 0.000 0.437 58 T N 0.276 114.843 114.554 0.022 0.000 2.720 58 T HA -0.190 4.167 4.350 0.011 0.000 0.268 58 T C 1.955 176.659 174.700 0.007 0.000 1.037 58 T CA 2.290 64.414 62.100 0.039 0.000 1.144 58 T CB -0.446 68.426 68.868 0.006 0.000 0.864 58 T HN 0.363 nan 8.240 nan 0.000 0.444 59 I N 0.758 121.321 120.570 -0.012 0.000 2.353 59 I HA -0.091 4.085 4.170 0.011 0.000 0.248 59 I C 2.773 178.862 176.117 -0.048 0.000 1.119 59 I CA 0.899 62.188 61.300 -0.018 0.000 1.417 59 I CB -0.292 37.698 38.000 -0.016 0.000 1.078 59 I HN 0.075 nan 8.210 nan 0.000 0.421 60 R N 0.698 121.154 120.500 -0.073 0.000 2.081 60 R HA -0.171 4.175 4.340 0.011 0.000 0.235 60 R C 1.758 177.869 176.300 -0.315 0.000 1.131 60 R CA 1.926 57.912 56.100 -0.190 0.000 0.960 60 R CB -0.403 29.776 30.300 -0.202 0.000 0.856 60 R HN 0.405 nan 8.270 nan 0.000 0.436 61 H N -1.611 117.453 119.070 -0.011 0.000 2.923 61 H HA 0.377 4.939 4.556 0.011 0.000 0.268 61 H C 0.235 175.468 175.328 -0.159 0.000 1.148 61 H CA 0.429 56.436 56.048 -0.069 0.000 1.146 61 H CB 0.710 30.434 29.762 -0.063 0.000 1.607 61 H HN 0.323 nan 8.280 nan 0.000 0.566 62 G N 0.046 108.828 108.800 -0.031 0.000 2.613 62 G HA2 0.205 4.171 3.960 0.011 0.000 0.303 62 G HA3 0.205 4.171 3.960 0.011 0.000 0.303 62 G C 1.063 175.933 174.900 -0.051 0.000 1.312 62 G CA 0.121 45.181 45.100 -0.066 0.000 1.036 62 G HN 0.184 nan 8.290 nan 0.000 0.513 63 S N -1.811 113.853 115.700 -0.060 0.000 2.474 63 S HA 0.195 4.672 4.470 0.011 0.000 0.235 63 S C 2.033 176.611 174.600 -0.037 0.000 0.997 63 S CA 1.295 59.462 58.200 -0.056 0.000 0.949 63 S CB -0.303 62.851 63.200 -0.077 0.000 0.766 63 S HN 2.409 nan 8.310 nan 0.000 0.517 64 G N 1.108 109.899 108.800 -0.014 0.000 2.267 64 G HA2 -0.257 3.709 3.960 0.011 0.000 0.257 64 G HA3 -0.257 3.709 3.960 0.011 0.000 0.257 64 G C 0.199 175.135 174.900 0.061 0.000 0.998 64 G CA 0.259 45.375 45.100 0.027 0.000 0.620 64 G HN 0.629 nan 8.290 nan 0.000 0.529 65 I N 2.466 123.011 120.570 -0.041 0.000 2.213 65 I HA 0.277 4.454 4.170 0.011 0.000 0.295 65 I C 0.444 176.531 176.117 -0.050 0.000 1.172 65 I CA -0.417 60.758 61.300 -0.209 0.000 1.443 65 I CB 0.676 38.439 38.000 -0.395 0.000 1.491 65 I HN -0.066 nan 8.210 nan 0.000 0.652 66 V N 4.475 124.522 119.914 0.221 0.000 2.408 66 V HA 0.141 4.268 4.120 0.011 0.000 0.267 66 V C 0.423 176.720 176.094 0.339 0.000 1.047 66 V CA -0.409 62.018 62.300 0.211 0.000 0.937 66 V CB 0.576 32.497 31.823 0.164 0.000 0.999 66 V HN 0.677 nan 8.190 nan 0.000 0.472 67 C N 5.513 124.931 119.300 0.197 0.000 2.345 67 C HA 0.745 5.211 4.460 0.011 0.000 0.370 67 C C 0.040 175.096 174.990 0.110 0.000 1.209 67 C CA -0.751 58.386 59.018 0.198 0.000 2.133 67 C CB 1.259 29.037 27.740 0.064 0.000 2.293 67 C HN 0.763 nan 8.230 nan 0.000 0.544 68 L N 1.919 123.194 121.223 0.086 0.000 2.377 68 L HA 0.501 4.848 4.340 0.011 0.000 0.270 68 L C -0.562 176.318 176.870 0.018 0.000 0.991 68 L CA -0.148 54.719 54.840 0.044 0.000 0.851 68 L CB 0.172 42.255 42.059 0.040 0.000 1.218 68 L HN 0.846 nan 8.230 nan 0.000 0.420 69 C N 6.265 125.566 119.300 0.002 0.000 2.632 69 C HA 0.604 5.071 4.460 0.011 0.000 0.415 69 C C 0.586 175.576 174.990 -0.001 0.000 1.332 69 C CA -0.606 58.405 59.018 -0.012 0.000 1.874 69 C CB -1.542 26.189 27.740 -0.014 0.000 2.596 69 C HN 0.813 nan 8.230 nan 0.000 0.590 70 I N 0.541 121.110 120.570 -0.002 0.000 3.074 70 I HA 0.698 4.874 4.170 0.011 0.000 0.310 70 I C 0.226 176.347 176.117 0.006 0.000 1.153 70 I CA -0.475 60.829 61.300 0.007 0.000 0.993 70 I CB 1.909 39.916 38.000 0.012 0.000 1.237 70 I HN 0.576 nan 8.210 nan 0.000 0.443 71 T N -1.033 113.529 114.554 0.012 0.000 2.813 71 T HA 0.171 4.528 4.350 0.011 0.000 0.297 71 T C 0.802 175.509 174.700 0.012 0.000 1.036 71 T CA 0.406 62.513 62.100 0.012 0.000 1.044 71 T CB 1.421 70.298 68.868 0.015 0.000 0.993 71 T HN 0.930 nan 8.240 nan 0.000 0.535 72 E N 0.334 120.541 120.200 0.011 0.000 2.106 72 E HA -0.154 4.202 4.350 0.011 0.000 0.192 72 E C 1.456 178.064 176.600 0.014 0.000 0.984 72 E CA 1.425 57.832 56.400 0.013 0.000 0.806 72 E CB -0.458 29.250 29.700 0.012 0.000 0.750 72 E HN 0.704 nan 8.360 nan 0.000 0.458 73 D N -0.194 120.214 120.400 0.013 0.000 2.149 73 D HA -0.168 4.478 4.640 0.011 0.000 0.198 73 D C 1.946 178.254 176.300 0.014 0.000 0.990 73 D CA 1.222 55.230 54.000 0.013 0.000 0.839 73 D CB -0.155 40.653 40.800 0.014 0.000 0.948 73 D HN 0.185 nan 8.370 nan 0.000 0.460 74 R N 0.346 120.855 120.500 0.015 0.000 2.119 74 R HA 0.065 4.412 4.340 0.011 0.000 0.222 74 R C 2.171 178.480 176.300 0.015 0.000 1.088 74 R CA 0.605 56.715 56.100 0.015 0.000 0.984 74 R CB 0.058 30.368 30.300 0.017 0.000 0.884 74 R HN -0.021 nan 8.270 nan 0.000 0.447 75 R N 0.728 121.237 120.500 0.016 0.000 2.096 75 R HA -0.118 4.229 4.340 0.011 0.000 0.235 75 R C 1.522 177.832 176.300 0.016 0.000 1.127 75 R CA 1.801 57.911 56.100 0.018 0.000 0.968 75 R CB 0.015 30.326 30.300 0.019 0.000 0.861 75 R HN 0.189 nan 8.270 nan 0.000 0.440 76 K N 0.062 120.471 120.400 0.015 0.000 2.155 76 K HA -0.166 4.161 4.320 0.011 0.000 0.203 76 K C 2.092 178.700 176.600 0.012 0.000 1.052 76 K CA 1.207 57.502 56.287 0.014 0.000 0.948 76 K CB -0.060 32.448 32.500 0.013 0.000 0.728 76 K HN 0.285 nan 8.250 nan 0.000 0.448 77 Q N 0.836 120.643 119.800 0.012 0.000 2.364 77 Q HA -0.094 4.252 4.340 0.011 0.000 0.207 77 Q C 1.349 177.355 176.000 0.010 0.000 0.970 77 Q CA 0.945 56.755 55.803 0.011 0.000 0.888 77 Q CB 0.233 28.979 28.738 0.012 0.000 0.951 77 Q HN 0.317 nan 8.270 nan 0.000 0.469 78 L N -0.486 120.744 121.223 0.011 0.000 2.731 78 L HA 0.156 4.502 4.340 0.011 0.000 0.240 78 L C -0.029 176.847 176.870 0.010 0.000 1.120 78 L CA -0.147 54.699 54.840 0.010 0.000 0.913 78 L CB 0.599 42.664 42.059 0.010 0.000 1.213 78 L HN 0.126 nan 8.230 nan 0.000 0.515 79 D N 1.593 121.999 120.400 0.012 0.000 2.716 79 D HA -0.189 4.458 4.640 0.011 0.000 0.239 79 D C -0.440 175.869 176.300 0.014 0.000 1.125 79 D CA 0.636 54.643 54.000 0.012 0.000 0.681 79 D CB -1.007 39.799 40.800 0.009 0.000 1.070 79 D HN 0.172 nan 8.370 nan 0.000 0.432 80 L N 0.706 121.940 121.223 0.018 0.000 2.315 80 L HA 0.423 4.769 4.340 0.011 0.000 0.278 80 L C -1.857 175.031 176.870 0.030 0.000 1.088 80 L CA -1.752 53.102 54.840 0.024 0.000 0.899 80 L CB 0.849 42.924 42.059 0.027 0.000 1.277 80 L HN -0.110 nan 8.230 nan 0.000 0.431 81 P HA 0.068 nan 4.420 nan 0.000 0.269 81 P C -0.148 177.179 177.300 0.045 0.000 1.209 81 P CA -0.295 62.824 63.100 0.031 0.000 0.776 81 P CB 0.476 32.192 31.700 0.026 0.000 0.876 82 M N 3.337 122.965 119.600 0.047 0.000 2.246 82 M HA 0.050 4.537 4.480 0.011 0.000 0.350 82 M C 1.706 178.047 176.300 0.068 0.000 1.406 82 M CA 0.476 55.814 55.300 0.063 0.000 1.089 82 M CB -0.249 32.384 32.600 0.055 0.000 1.782 82 M HN 0.580 nan 8.290 nan 0.000 0.457 83 M N 3.929 123.585 119.600 0.095 0.000 2.110 83 M HA -0.150 4.336 4.480 0.011 0.000 0.257 83 M C 0.415 176.747 176.300 0.052 0.000 1.071 83 M CA 1.829 57.175 55.300 0.077 0.000 1.096 83 M CB 0.221 32.880 32.600 0.098 0.000 1.300 83 M HN 0.535 nan 8.290 nan 0.000 0.411 84 V N -1.728 118.221 119.914 0.058 0.000 2.581 84 V HA 0.334 4.461 4.120 0.011 0.000 0.303 84 V C 0.174 176.292 176.094 0.041 0.000 1.041 84 V CA -0.820 61.504 62.300 0.040 0.000 0.907 84 V CB 1.678 33.522 31.823 0.035 0.000 0.994 84 V HN 0.359 nan 8.190 nan 0.000 0.442 85 E N 2.357 122.575 120.200 0.030 0.000 2.076 85 E HA -0.004 4.352 4.350 0.011 0.000 0.190 85 E C 0.925 177.541 176.600 0.025 0.000 0.979 85 E CA 1.131 57.547 56.400 0.027 0.000 0.807 85 E CB -0.150 29.562 29.700 0.020 0.000 0.761 85 E HN 0.812 nan 8.360 nan 0.000 0.454 86 N N 2.002 120.715 118.700 0.022 0.000 2.719 86 N HA -0.018 4.728 4.740 0.011 0.000 0.243 86 N C -1.078 174.447 175.510 0.025 0.000 1.104 86 N CA -0.161 52.901 53.050 0.020 0.000 0.981 86 N CB -0.155 38.340 38.487 0.013 0.000 1.290 86 N HN -0.060 nan 8.380 nan 0.000 0.513 87 N N 2.036 120.757 118.700 0.033 0.000 2.448 87 N HA -0.008 4.739 4.740 0.011 0.000 0.250 87 N C 0.375 175.906 175.510 0.036 0.000 1.136 87 N CA 0.074 53.151 53.050 0.046 0.000 0.953 87 N CB 0.353 38.877 38.487 0.062 0.000 1.251 87 N HN 0.491 nan 8.380 nan 0.000 0.502 88 T N -0.924 113.647 114.554 0.028 0.000 3.144 88 T HA 0.024 4.381 4.350 0.011 0.000 0.249 88 T C 0.800 175.510 174.700 0.017 0.000 1.089 88 T CA -0.457 61.652 62.100 0.015 0.000 0.989 88 T CB -0.486 68.385 68.868 0.005 0.000 0.992 88 T HN 0.401 nan 8.240 nan 0.000 0.540 89 S N 1.031 116.758 115.700 0.044 0.000 2.563 89 S HA 0.390 4.867 4.470 0.011 0.000 0.294 89 S C 1.814 176.432 174.600 0.031 0.000 1.279 89 S CA -0.193 58.045 58.200 0.064 0.000 1.069 89 S CB 0.721 64.000 63.200 0.132 0.000 0.828 89 S HN 0.538 nan 8.310 nan 0.000 0.497 90 A N 3.096 125.908 122.820 -0.014 0.000 2.054 90 A HA -0.126 4.201 4.320 0.011 0.000 0.223 90 A C 1.203 178.596 177.584 -0.319 0.000 1.169 90 A CA 1.631 53.558 52.037 -0.183 0.000 0.655 90 A CB -0.881 17.973 19.000 -0.244 0.000 0.812 90 A HN 0.997 nan 8.150 nan 0.000 0.462 91 Y N -1.408 118.913 120.300 0.035 0.000 2.641 91 Y HA 0.405 4.961 4.550 0.009 0.000 0.248 91 Y C 1.440 177.358 175.900 0.029 0.000 1.170 91 Y CA -0.387 57.730 58.100 0.030 0.000 1.201 91 Y CB 0.053 38.535 38.460 0.036 0.000 1.232 91 Y HN 0.363 nan 8.280 nan 0.000 0.537 92 G N 1.902 110.784 108.800 0.136 0.000 2.386 92 G HA2 -0.294 3.673 3.960 0.011 0.000 0.295 92 G HA3 -0.294 3.673 3.960 0.011 0.000 0.295 92 G C 0.012 174.978 174.900 0.109 0.000 0.979 92 G CA 0.665 45.826 45.100 0.102 0.000 1.193 92 G HN 0.237 nan 8.290 nan 0.000 0.508 93 T N 0.170 114.812 114.554 0.147 0.000 2.814 93 T HA 0.473 4.829 4.350 0.011 0.000 0.297 93 T C 1.469 176.202 174.700 0.053 0.000 0.956 93 T CA 0.431 62.588 62.100 0.095 0.000 1.123 93 T CB 1.714 70.693 68.868 0.185 0.000 0.902 93 T HN 0.921 nan 8.240 nan 0.000 0.528 94 G N 2.721 111.474 108.800 -0.079 0.000 3.397 94 G HA2 0.225 4.192 3.960 0.011 0.000 0.248 94 G HA3 0.225 4.192 3.960 0.011 0.000 0.248 94 G C -0.032 174.827 174.900 -0.069 0.000 1.284 94 G CA -0.469 44.600 45.100 -0.051 0.000 1.570 94 G HN 0.614 nan 8.290 nan 0.000 0.587 95 F N 1.945 121.922 119.950 0.045 0.000 2.578 95 F HA 0.242 4.777 4.527 0.014 0.000 0.381 95 F C 1.612 177.444 175.800 0.054 0.000 1.069 95 F CA 0.050 58.085 58.000 0.058 0.000 1.231 95 F CB 0.803 39.837 39.000 0.057 0.000 1.086 95 F HN 0.135 nan 8.300 nan 0.000 0.564 96 T N 0.318 115.017 114.554 0.243 0.000 2.923 96 T HA 0.517 4.873 4.350 0.011 0.000 0.281 96 T C -0.217 174.582 174.700 0.165 0.000 0.995 96 T CA -1.037 61.158 62.100 0.158 0.000 0.985 96 T CB 1.315 70.240 68.868 0.094 0.000 1.114 96 T HN 0.270 nan 8.240 nan 0.000 0.548 97 V N 3.164 123.136 119.914 0.098 0.000 2.493 97 V HA 0.219 4.346 4.120 0.011 0.000 0.292 97 V C 1.478 177.603 176.094 0.052 0.000 1.016 97 V CA 0.378 62.718 62.300 0.066 0.000 1.097 97 V CB 0.093 31.938 31.823 0.038 0.000 0.947 97 V HN 1.263 nan 8.190 nan 0.000 0.479 98 T N 5.606 120.180 114.554 0.034 0.000 2.748 98 T HA 0.515 4.871 4.350 0.011 0.000 0.304 98 T C -0.185 174.472 174.700 -0.070 0.000 1.041 98 T CA -0.128 61.951 62.100 -0.036 0.000 1.033 98 T CB 0.884 69.665 68.868 -0.145 0.000 0.995 98 T HN 0.724 nan 8.240 nan 0.000 0.536 99 I N -2.689 117.812 120.570 -0.115 0.000 3.174 99 I HA 0.961 5.138 4.170 0.011 0.000 0.313 99 I C -1.244 174.828 176.117 -0.075 0.000 1.155 99 I CA -1.415 59.841 61.300 -0.073 0.000 0.977 99 I CB 2.570 40.544 38.000 -0.044 0.000 1.248 99 I HN 0.649 nan 8.210 nan 0.000 0.453 100 E N 1.856 122.032 120.200 -0.039 0.000 2.335 100 E HA 0.668 5.025 4.350 0.011 0.000 0.280 100 E C -1.057 175.530 176.600 -0.021 0.000 0.918 100 E CA -0.548 55.837 56.400 -0.025 0.000 0.765 100 E CB 2.276 31.975 29.700 -0.002 0.000 1.218 100 E HN 0.968 nan 8.360 nan 0.000 0.425 101 A N 2.373 125.180 122.820 -0.022 0.000 2.540 101 A HA 0.399 4.726 4.320 0.011 0.000 0.239 101 A C 1.096 178.671 177.584 -0.014 0.000 1.061 101 A CA 0.793 52.820 52.037 -0.017 0.000 0.758 101 A CB 0.249 19.238 19.000 -0.019 0.000 0.991 101 A HN 0.772 nan 8.150 nan 0.000 0.502 102 A N 1.997 124.810 122.820 -0.011 0.000 2.209 102 A HA 0.269 4.596 4.320 0.011 0.000 0.212 102 A C 0.730 178.308 177.584 -0.010 0.000 1.158 102 A CA 1.355 53.386 52.037 -0.009 0.000 0.742 102 A CB -0.499 18.497 19.000 -0.006 0.000 0.790 102 A HN 0.989 nan 8.150 nan 0.000 0.472 103 E N -5.200 114.993 120.200 -0.012 0.000 2.427 103 E HA 0.424 4.781 4.350 0.011 0.000 0.279 103 E C 0.345 176.936 176.600 -0.015 0.000 1.120 103 E CA -0.606 55.786 56.400 -0.013 0.000 0.869 103 E CB -0.056 29.638 29.700 -0.011 0.000 1.393 103 E HN 1.034 nan 8.360 nan 0.000 0.443 104 G N -0.798 107.992 108.800 -0.016 0.000 2.217 104 G HA2 -0.283 3.684 3.960 0.011 0.000 0.246 104 G HA3 -0.283 3.684 3.960 0.011 0.000 0.246 104 G C 0.344 175.230 174.900 -0.023 0.000 0.990 104 G CA 0.549 45.639 45.100 -0.018 0.000 0.627 104 G HN 1.276 nan 8.290 nan 0.000 0.522 105 V N -1.874 118.024 119.914 -0.026 0.000 3.234 105 V HA 0.974 5.101 4.120 0.011 0.000 0.317 105 V C 0.916 176.988 176.094 -0.037 0.000 1.147 105 V CA 1.054 63.333 62.300 -0.036 0.000 1.037 105 V CB 1.447 33.245 31.823 -0.042 0.000 1.148 105 V HN 1.121 nan 8.190 nan 0.000 0.455 106 T N -1.951 112.574 114.554 -0.049 0.000 3.330 106 T HA 0.111 4.468 4.350 0.011 0.000 0.185 106 T C 1.626 176.287 174.700 -0.064 0.000 0.874 106 T CA 1.165 63.236 62.100 -0.048 0.000 1.268 106 T CB -0.497 68.343 68.868 -0.047 0.000 1.866 106 T HN 1.192 nan 8.240 nan 0.000 0.395 107 T N -1.220 113.278 114.554 -0.092 0.000 3.023 107 T HA 0.382 4.739 4.350 0.011 0.000 0.266 107 T C 1.885 176.448 174.700 -0.228 0.000 1.093 107 T CA 1.174 63.190 62.100 -0.140 0.000 1.129 107 T CB -0.747 68.028 68.868 -0.156 0.000 0.899 107 T HN 1.730 nan 8.240 nan 0.000 0.491 108 G N -0.174 108.515 108.800 -0.185 0.000 2.141 108 G HA2 -0.217 3.750 3.960 0.011 0.000 0.231 108 G HA3 -0.217 3.750 3.960 0.011 0.000 0.231 108 G C 0.609 175.380 174.900 -0.214 0.000 0.984 108 G CA 0.161 45.161 45.100 -0.166 0.000 0.660 108 G HN 0.709 nan 8.290 nan 0.000 0.525 109 V N 0.927 120.691 119.914 -0.250 0.000 3.556 109 V HA 0.377 4.504 4.120 0.011 0.000 0.287 109 V C 1.580 177.618 176.094 -0.093 0.000 1.422 109 V CA 1.482 63.654 62.300 -0.213 0.000 1.038 109 V CB 0.430 32.048 31.823 -0.342 0.000 0.850 109 V HN 0.975 nan 8.190 nan 0.000 0.437 110 S N 0.281 115.929 115.700 -0.087 0.000 2.603 110 S HA 0.554 5.031 4.470 0.011 0.000 0.268 110 S C 1.540 176.112 174.600 -0.047 0.000 1.317 110 S CA 0.173 58.339 58.200 -0.057 0.000 1.012 110 S CB 1.557 64.724 63.200 -0.055 0.000 0.926 110 S HN 0.522 nan 8.310 nan 0.000 0.539 111 A N 1.866 124.661 122.820 -0.042 0.000 1.917 111 A HA -0.001 4.325 4.320 0.011 0.000 0.219 111 A C 2.361 179.914 177.584 -0.051 0.000 1.182 111 A CA 2.077 54.086 52.037 -0.048 0.000 0.633 111 A CB -1.678 17.291 19.000 -0.052 0.000 0.819 111 A HN 1.363 nan 8.150 nan 0.000 0.448 112 A N -0.780 122.012 122.820 -0.047 0.000 1.969 112 A HA -0.107 4.219 4.320 0.011 0.000 0.218 112 A C 1.774 179.332 177.584 -0.043 0.000 1.169 112 A CA 1.828 53.839 52.037 -0.044 0.000 0.635 112 A CB -0.431 18.546 19.000 -0.038 0.000 0.810 112 A HN 0.449 nan 8.150 nan 0.000 0.445 113 D N -0.554 119.817 120.400 -0.048 0.000 2.162 113 D HA -0.042 4.605 4.640 0.011 0.000 0.203 113 D C 2.287 178.559 176.300 -0.046 0.000 0.967 113 D CA 0.794 54.764 54.000 -0.051 0.000 0.840 113 D CB -0.215 40.544 40.800 -0.069 0.000 0.972 113 D HN 0.403 nan 8.370 nan 0.000 0.482 114 R N 0.340 120.814 120.500 -0.044 0.000 2.092 114 R HA -0.032 4.315 4.340 0.011 0.000 0.231 114 R C 2.315 178.594 176.300 -0.035 0.000 1.119 114 R CA 0.533 56.613 56.100 -0.033 0.000 0.970 114 R CB -0.510 29.780 30.300 -0.016 0.000 0.864 114 R HN 0.093 nan 8.270 nan 0.000 0.440 115 V N 1.098 120.986 119.914 -0.044 0.000 2.220 115 V HA -0.293 3.833 4.120 0.011 0.000 0.246 115 V C 2.263 178.336 176.094 -0.035 0.000 1.049 115 V CA 2.437 64.709 62.300 -0.047 0.000 1.003 115 V CB -0.808 30.981 31.823 -0.056 0.000 0.634 115 V HN 0.389 nan 8.190 nan 0.000 0.444 116 T N -0.260 114.275 114.554 -0.033 0.000 2.714 116 T HA -0.271 4.085 4.350 0.011 0.000 0.268 116 T C 1.831 176.518 174.700 -0.023 0.000 1.036 116 T CA 2.268 64.352 62.100 -0.026 0.000 1.148 116 T CB -0.504 68.348 68.868 -0.027 0.000 0.856 116 T HN 0.631 nan 8.240 nan 0.000 0.462 117 T N 1.479 116.017 114.554 -0.027 0.000 2.777 117 T HA -0.042 4.315 4.350 0.011 0.000 0.266 117 T C 2.196 176.885 174.700 -0.019 0.000 1.040 117 T CA 0.830 62.915 62.100 -0.025 0.000 1.141 117 T CB -0.495 68.353 68.868 -0.034 0.000 0.868 117 T HN 0.192 nan 8.240 nan 0.000 0.444 118 V N 1.767 121.670 119.914 -0.018 0.000 2.287 118 V HA -0.211 3.916 4.120 0.011 0.000 0.248 118 V C 2.613 178.702 176.094 -0.007 0.000 1.053 118 V CA 1.712 64.005 62.300 -0.011 0.000 1.027 118 V CB -0.566 31.249 31.823 -0.014 0.000 0.646 118 V HN 0.405 nan 8.190 nan 0.000 0.447 119 R N 0.122 120.616 120.500 -0.010 0.000 2.152 119 R HA -0.080 4.266 4.340 0.011 0.000 0.232 119 R C 2.339 178.638 176.300 -0.001 0.000 1.117 119 R CA 1.291 57.389 56.100 -0.004 0.000 0.981 119 R CB -0.534 29.762 30.300 -0.006 0.000 0.870 119 R HN 0.546 nan 8.270 nan 0.000 0.451 120 A N 0.950 123.767 122.820 -0.005 0.000 2.015 120 A HA -0.020 4.306 4.320 0.011 0.000 0.219 120 A C 2.213 179.797 177.584 0.000 0.000 1.163 120 A CA 1.563 53.598 52.037 -0.003 0.000 0.646 120 A CB -0.262 18.734 19.000 -0.007 0.000 0.806 120 A HN 0.380 nan 8.150 nan 0.000 0.448 121 A N 0.156 122.976 122.820 0.001 0.000 1.956 121 A HA 0.210 4.537 4.320 0.011 0.000 0.212 121 A C 1.848 179.438 177.584 0.010 0.000 1.188 121 A CA 1.004 53.043 52.037 0.004 0.000 0.675 121 A CB -0.487 18.515 19.000 0.003 0.000 0.845 121 A HN 0.898 nan 8.150 nan 0.000 0.455 122 I N -2.523 118.054 120.570 0.011 0.000 3.684 122 I HA 0.188 4.364 4.170 0.011 0.000 0.304 122 I C 0.779 176.909 176.117 0.022 0.000 1.278 122 I CA 0.063 61.374 61.300 0.018 0.000 1.272 122 I CB -0.152 37.860 38.000 0.020 0.000 1.029 122 I HN -0.028 nan 8.210 nan 0.000 0.458 123 K N 3.418 123.827 120.400 0.016 0.000 2.451 123 K HA -0.072 4.254 4.320 0.011 0.000 0.280 123 K C -0.122 176.489 176.600 0.018 0.000 1.020 123 K CA 0.035 56.333 56.287 0.017 0.000 1.008 123 K CB 0.311 32.818 32.500 0.012 0.000 0.917 123 K HN 0.385 nan 8.250 nan 0.000 0.478 124 D N 2.763 123.175 120.400 0.020 0.000 2.493 124 D HA -0.041 4.606 4.640 0.011 0.000 0.240 124 D C 0.632 176.941 176.300 0.014 0.000 1.142 124 D CA 1.569 55.580 54.000 0.018 0.000 0.872 124 D CB 0.299 41.111 40.800 0.019 0.000 1.173 124 D HN 0.855 nan 8.370 nan 0.000 0.467 125 G N 2.587 111.394 108.800 0.012 0.000 2.148 125 G HA2 -0.221 3.746 3.960 0.011 0.000 0.254 125 G HA3 -0.221 3.746 3.960 0.011 0.000 0.254 125 G C 0.473 175.378 174.900 0.009 0.000 0.981 125 G CA 0.408 45.514 45.100 0.010 0.000 0.670 125 G HN 0.922 nan 8.290 nan 0.000 0.528 126 A N 0.249 123.075 122.820 0.010 0.000 2.546 126 A HA 0.488 4.815 4.320 0.011 0.000 0.243 126 A C 0.842 178.430 177.584 0.007 0.000 1.063 126 A CA 1.263 53.305 52.037 0.008 0.000 0.757 126 A CB 0.220 19.225 19.000 0.009 0.000 0.991 126 A HN 1.262 nan 8.150 nan 0.000 0.503 127 K N 2.506 122.910 120.400 0.006 0.000 2.281 127 K HA 0.572 4.898 4.320 0.011 0.000 0.242 127 K C -2.674 173.929 176.600 0.004 0.000 0.971 127 K CA -1.876 54.414 56.287 0.005 0.000 0.834 127 K CB 1.486 33.988 32.500 0.004 0.000 1.181 127 K HN 0.200 nan 8.250 nan 0.000 0.435 128 P HA -0.250 nan 4.420 nan 0.000 0.216 128 P C 1.314 178.615 177.300 0.002 0.000 1.154 128 P CA 1.989 65.092 63.100 0.004 0.000 0.865 128 P CB 0.023 31.726 31.700 0.005 0.000 0.789 129 S N -1.633 114.068 115.700 0.002 0.000 2.507 129 S HA -0.128 4.349 4.470 0.011 0.000 0.235 129 S C 1.525 176.124 174.600 -0.001 0.000 0.988 129 S CA 0.961 59.161 58.200 0.000 0.000 0.944 129 S CB -1.114 62.087 63.200 0.001 0.000 0.762 129 S HN 0.182 nan 8.310 nan 0.000 0.526 130 D N 1.082 121.482 120.400 -0.001 0.000 2.312 130 D HA 0.121 4.767 4.640 0.011 0.000 0.211 130 D C 0.126 176.424 176.300 -0.004 0.000 0.964 130 D CA 0.689 54.688 54.000 -0.002 0.000 0.877 130 D CB 0.115 40.915 40.800 -0.000 0.000 0.924 130 D HN 0.458 nan 8.370 nan 0.000 0.515 131 L N 1.108 122.328 121.223 -0.004 0.000 2.381 131 L HA 0.314 4.660 4.340 0.011 0.000 0.274 131 L C -0.124 176.742 176.870 -0.007 0.000 0.988 131 L CA -0.689 54.146 54.840 -0.008 0.000 0.824 131 L CB 2.191 44.245 42.059 -0.008 0.000 1.263 131 L HN -0.273 nan 8.230 nan 0.000 0.410 132 N N 2.065 120.759 118.700 -0.009 0.000 2.483 132 N HA 0.622 5.369 4.740 0.011 0.000 0.269 132 N C -0.906 174.596 175.510 -0.012 0.000 1.209 132 N CA -0.855 52.191 53.050 -0.008 0.000 0.969 132 N CB 0.945 39.429 38.487 -0.005 0.000 1.173 132 N HN 0.439 nan 8.380 nan 0.000 0.475 133 R N 0.698 121.192 120.500 -0.010 0.000 2.673 133 R HA 0.467 4.814 4.340 0.011 0.000 0.281 133 R C -2.393 173.898 176.300 -0.015 0.000 0.991 133 R CA -1.180 54.910 56.100 -0.017 0.000 0.896 133 R CB 0.230 30.523 30.300 -0.012 0.000 1.201 133 R HN 0.434 nan 8.270 nan 0.000 0.457 134 P HA 0.619 nan 4.420 nan 0.000 0.286 134 P C -0.372 176.896 177.300 -0.054 0.000 1.293 134 P CA -0.588 62.482 63.100 -0.051 0.000 0.770 134 P CB 0.591 32.251 31.700 -0.067 0.000 1.206 135 G N -2.082 106.648 108.800 -0.117 0.000 2.561 135 G HA2 0.320 4.287 3.960 0.011 0.000 0.310 135 G HA3 0.320 4.287 3.960 0.011 0.000 0.310 135 G C -1.237 173.512 174.900 -0.252 0.000 1.292 135 G CA -0.378 44.685 45.100 -0.061 0.000 0.811 135 G HN 0.494 nan 8.290 nan 0.000 0.482 136 H N -1.543 117.355 119.070 -0.286 0.000 2.512 136 H HA 0.554 5.117 4.556 0.011 0.000 0.276 136 H C -0.076 174.870 175.328 -0.635 0.000 1.126 136 H CA -0.167 55.640 56.048 -0.402 0.000 1.060 136 H CB 0.947 30.616 29.762 -0.155 0.000 1.646 136 H HN 0.222 nan 8.280 nan 0.000 0.571 137 V N 1.347 120.919 119.914 -0.569 0.000 2.540 137 V HA 0.273 4.400 4.120 0.011 0.000 0.302 137 V C -0.932 174.837 176.094 -0.542 0.000 1.035 137 V CA -0.875 61.134 62.300 -0.485 0.000 0.873 137 V CB 1.382 33.118 31.823 -0.145 0.000 0.992 137 V HN 0.126 nan 8.190 nan 0.000 0.428 138 F N 5.262 125.268 119.950 0.094 0.000 2.308 138 F HA 0.514 5.046 4.527 0.008 0.000 0.370 138 F C -2.413 173.445 175.800 0.097 0.000 1.100 138 F CA -3.159 54.934 58.000 0.155 0.000 1.108 138 F CB 0.821 40.005 39.000 0.307 0.000 1.293 138 F HN 0.252 nan 8.300 nan 0.000 0.478 139 P HA 0.188 nan 4.420 nan 0.000 0.276 139 P C -0.586 176.743 177.300 0.049 0.000 1.243 139 P CA 0.066 63.221 63.100 0.091 0.000 0.768 139 P CB 0.800 32.538 31.700 0.063 0.000 0.856 140 L N 3.895 125.098 121.223 -0.034 0.000 2.296 140 L HA 0.466 4.812 4.340 0.011 0.000 0.286 140 L C 0.874 177.707 176.870 -0.062 0.000 1.023 140 L CA -0.768 53.994 54.840 -0.130 0.000 0.812 140 L CB 1.331 43.258 42.059 -0.221 0.000 1.223 140 L HN 0.250 nan 8.230 nan 0.000 0.421 141 R N 3.602 124.074 120.500 -0.046 0.000 2.198 141 R HA 0.552 4.899 4.340 0.011 0.000 0.339 141 R C -0.548 175.736 176.300 -0.026 0.000 1.020 141 R CA -0.267 55.821 56.100 -0.020 0.000 0.864 141 R CB 1.304 31.605 30.300 0.001 0.000 1.105 141 R HN 0.710 nan 8.270 nan 0.000 0.463 142 A N 3.847 126.655 122.820 -0.020 0.000 2.332 142 A HA 0.141 4.467 4.320 0.011 0.000 0.258 142 A C -0.048 177.532 177.584 -0.007 0.000 1.087 142 A CA -0.347 51.679 52.037 -0.018 0.000 0.802 142 A CB 0.437 19.428 19.000 -0.014 0.000 1.042 142 A HN 0.778 nan 8.150 nan 0.000 0.489 143 Q N 0.636 120.433 119.800 -0.005 0.000 2.314 143 Q HA 0.492 4.839 4.340 0.011 0.000 0.258 143 Q C 0.163 176.166 176.000 0.004 0.000 0.954 143 Q CA 0.332 56.136 55.803 0.001 0.000 0.890 143 Q CB 0.907 29.647 28.738 0.002 0.000 1.210 143 Q HN 0.962 nan 8.270 nan 0.000 0.410 144 A N 3.061 125.885 122.820 0.007 0.000 2.545 144 A HA 0.425 4.752 4.320 0.011 0.000 0.253 144 A C 1.052 178.642 177.584 0.009 0.000 1.074 144 A CA 0.779 52.821 52.037 0.009 0.000 0.760 144 A CB -0.764 18.242 19.000 0.010 0.000 1.005 144 A HN 1.187 nan 8.150 nan 0.000 0.506 145 G N 1.411 110.217 108.800 0.010 0.000 2.296 145 G HA2 0.294 4.261 3.960 0.011 0.000 0.188 145 G HA3 0.294 4.261 3.960 0.011 0.000 0.188 145 G C 1.588 176.495 174.900 0.011 0.000 1.000 145 G CA 0.635 45.741 45.100 0.011 0.000 0.672 145 G HN 2.819 nan 8.290 nan 0.000 0.483 146 G N -0.632 108.172 108.800 0.007 0.000 2.578 146 G HA2 -0.050 3.916 3.960 0.011 0.000 0.275 146 G HA3 -0.050 3.916 3.960 0.011 0.000 0.275 146 G C 1.538 176.437 174.900 -0.001 0.000 1.271 146 G CA 2.353 47.454 45.100 0.002 0.000 0.941 146 G HN 1.831 nan 8.290 nan 0.000 0.564 147 V N -0.929 118.983 119.914 -0.004 0.000 3.330 147 V HA 0.109 4.235 4.120 0.011 0.000 0.273 147 V C 2.479 178.574 176.094 0.001 0.000 1.179 147 V CA 2.423 64.717 62.300 -0.010 0.000 1.174 147 V CB -0.759 31.055 31.823 -0.014 0.000 0.794 147 V HN 0.609 nan 8.190 nan 0.000 0.527 148 L N -0.333 120.896 121.223 0.009 0.000 2.446 148 L HA 0.057 4.404 4.340 0.011 0.000 0.219 148 L C 2.404 179.281 176.870 0.011 0.000 1.116 148 L CA 1.091 55.940 54.840 0.015 0.000 0.844 148 L CB -0.608 41.464 42.059 0.022 0.000 0.970 148 L HN 0.332 nan 8.230 nan 0.000 0.457 149 T N -1.235 113.323 114.554 0.008 0.000 2.914 149 T HA 0.030 4.387 4.350 0.011 0.000 0.240 149 T C 0.908 175.611 174.700 0.005 0.000 1.025 149 T CA 0.385 62.489 62.100 0.007 0.000 1.198 149 T CB 0.199 69.071 68.868 0.007 0.000 0.892 149 T HN 0.077 nan 8.240 nan 0.000 0.417 150 R N 0.840 121.339 120.500 -0.001 0.000 2.494 150 R HA 0.525 4.871 4.340 0.011 0.000 0.305 150 R C -0.261 176.026 176.300 -0.021 0.000 0.959 150 R CA -0.423 55.674 56.100 -0.004 0.000 0.864 150 R CB 1.367 31.666 30.300 -0.001 0.000 1.159 150 R HN 0.397 nan 8.270 nan 0.000 0.446 151 G N 2.480 111.261 108.800 -0.031 0.000 3.943 151 G HA2 0.275 4.241 3.960 0.011 0.000 0.275 151 G HA3 0.275 4.241 3.960 0.011 0.000 0.275 151 G C 0.023 174.850 174.900 -0.122 0.000 1.234 151 G CA -0.291 44.771 45.100 -0.062 0.000 1.522 151 G HN 0.673 nan 8.290 nan 0.000 0.636 152 G N -1.013 107.718 108.800 -0.116 0.000 2.511 152 G HA2 0.398 4.364 3.960 0.011 0.000 0.316 152 G HA3 0.398 4.364 3.960 0.011 0.000 0.316 152 G C 0.335 175.113 174.900 -0.202 0.000 1.210 152 G CA -0.613 44.384 45.100 -0.170 0.000 0.969 152 G HN 0.417 nan 8.290 nan 0.000 0.492 153 H N -0.958 118.061 119.070 -0.084 0.000 2.521 153 H HA -0.008 4.554 4.556 0.010 0.000 0.286 153 H C 2.571 177.854 175.328 -0.075 0.000 1.034 153 H CA 1.692 57.692 56.048 -0.081 0.000 1.278 153 H CB 0.261 29.966 29.762 -0.095 0.000 1.386 153 H HN 0.418 nan 8.280 nan 0.000 0.567 154 T N 0.383 114.945 114.554 0.013 0.000 2.668 154 T HA -0.126 4.230 4.350 0.011 0.000 0.262 154 T C 1.699 176.387 174.700 -0.020 0.000 1.045 154 T CA 1.502 63.589 62.100 -0.022 0.000 1.152 154 T CB -0.100 68.735 68.868 -0.055 0.000 0.864 154 T HN 0.356 nan 8.240 nan 0.000 0.419 155 E N 1.533 121.717 120.200 -0.027 0.000 2.152 155 E HA 0.152 4.509 4.350 0.011 0.000 0.192 155 E C 2.326 178.912 176.600 -0.023 0.000 0.983 155 E CA 0.858 57.245 56.400 -0.022 0.000 0.818 155 E CB -0.538 29.149 29.700 -0.022 0.000 0.758 155 E HN 0.478 nan 8.360 nan 0.000 0.467 156 A N 0.264 123.063 122.820 -0.035 0.000 2.024 156 A HA -0.184 4.143 4.320 0.011 0.000 0.220 156 A C 2.193 179.763 177.584 -0.024 0.000 1.164 156 A CA 1.911 53.925 52.037 -0.038 0.000 0.643 156 A CB -0.715 18.249 19.000 -0.061 0.000 0.806 156 A HN 0.244 nan 8.150 nan 0.000 0.451 157 T N -0.044 114.503 114.554 -0.012 0.000 2.937 157 T HA 0.031 4.387 4.350 0.011 0.000 0.260 157 T C 1.754 176.448 174.700 -0.009 0.000 1.051 157 T CA 0.886 62.979 62.100 -0.012 0.000 1.141 157 T CB -0.153 68.712 68.868 -0.004 0.000 0.879 157 T HN 0.293 nan 8.240 nan 0.000 0.459 158 I N 2.308 122.876 120.570 -0.005 0.000 2.113 158 I HA -0.116 4.061 4.170 0.011 0.000 0.238 158 I C 2.185 178.307 176.117 0.008 0.000 1.070 158 I CA 1.380 62.684 61.300 0.006 0.000 1.332 158 I CB -1.298 36.706 38.000 0.006 0.000 1.044 158 I HN 0.159 nan 8.210 nan 0.000 0.402 159 D N 1.047 121.445 120.400 -0.003 0.000 2.133 159 D HA -0.204 4.443 4.640 0.011 0.000 0.192 159 D C 2.439 178.726 176.300 -0.021 0.000 1.001 159 D CA 1.173 55.168 54.000 -0.009 0.000 0.844 159 D CB -0.406 40.384 40.800 -0.017 0.000 0.944 159 D HN 0.267 nan 8.370 nan 0.000 0.447 160 L N -0.053 121.152 121.223 -0.030 0.000 1.970 160 L HA -0.203 4.144 4.340 0.011 0.000 0.212 160 L C 2.545 179.424 176.870 0.016 0.000 1.071 160 L CA 0.921 55.738 54.840 -0.038 0.000 0.751 160 L CB -0.337 41.695 42.059 -0.045 0.000 0.889 160 L HN 0.061 nan 8.230 nan 0.000 0.432 161 M N -1.018 118.606 119.600 0.040 0.000 2.106 161 M HA -0.216 4.271 4.480 0.011 0.000 0.259 161 M C 2.320 178.718 176.300 0.164 0.000 1.068 161 M CA 1.919 57.294 55.300 0.125 0.000 1.100 161 M CB -1.717 30.930 32.600 0.077 0.000 1.351 161 M HN 0.258 nan 8.290 nan 0.000 0.404 162 T N 1.280 115.883 114.554 0.082 0.000 2.701 162 T HA -0.040 4.316 4.350 0.011 0.000 0.263 162 T C 1.954 176.676 174.700 0.038 0.000 1.040 162 T CA 1.017 63.152 62.100 0.059 0.000 1.147 162 T CB -0.250 68.639 68.868 0.036 0.000 0.865 162 T HN 0.321 nan 8.240 nan 0.000 0.426 163 L N 0.633 121.863 121.223 0.012 0.000 2.450 163 L HA -0.017 4.330 4.340 0.011 0.000 0.224 163 L C 2.431 179.297 176.870 -0.006 0.000 1.149 163 L CA 0.677 55.508 54.840 -0.015 0.000 0.816 163 L CB -0.360 41.642 42.059 -0.096 0.000 0.932 163 L HN 0.223 nan 8.230 nan 0.000 0.449 164 A N -1.198 121.646 122.820 0.040 0.000 2.303 164 A HA 0.431 4.758 4.320 0.011 0.000 0.217 164 A C 1.727 179.278 177.584 -0.055 0.000 1.205 164 A CA 0.665 52.738 52.037 0.060 0.000 0.875 164 A CB 0.196 19.326 19.000 0.215 0.000 0.910 164 A HN 0.428 nan 8.150 nan 0.000 0.501 165 G N -1.907 106.853 108.800 -0.065 0.000 2.201 165 G HA2 -0.194 3.773 3.960 0.011 0.000 0.212 165 G HA3 -0.194 3.773 3.960 0.011 0.000 0.212 165 G C 0.019 174.768 174.900 -0.251 0.000 0.994 165 G CA 0.005 44.990 45.100 -0.191 0.000 0.644 165 G HN 0.286 nan 8.290 nan 0.000 0.508 166 F N 1.512 121.463 119.950 0.003 0.000 2.368 166 F HA 0.600 5.132 4.527 0.007 0.000 0.315 166 F C 1.334 177.138 175.800 0.007 0.000 1.145 166 F CA -0.580 57.424 58.000 0.007 0.000 1.095 166 F CB 0.624 39.631 39.000 0.011 0.000 1.286 166 F HN -0.118 nan 8.300 nan 0.000 0.530 167 K N 2.155 122.693 120.400 0.230 0.000 2.518 167 K HA 0.021 4.348 4.320 0.011 0.000 0.276 167 K C -2.147 174.523 176.600 0.117 0.000 0.974 167 K CA -1.038 55.328 56.287 0.131 0.000 0.986 167 K CB -0.215 32.349 32.500 0.106 0.000 0.901 167 K HN 0.235 nan 8.250 nan 0.000 0.497 168 P HA 0.030 nan 4.420 nan 0.000 0.235 168 P C -1.349 175.975 177.300 0.039 0.000 1.720 168 P CA 0.176 63.308 63.100 0.053 0.000 1.003 168 P CB -0.041 31.681 31.700 0.037 0.000 1.968 169 A N 1.064 123.908 122.820 0.039 0.000 2.414 169 A HA 0.704 5.031 4.320 0.011 0.000 0.286 169 A C -0.105 177.476 177.584 -0.004 0.000 1.073 169 A CA -0.591 51.457 52.037 0.019 0.000 0.727 169 A CB 1.432 20.446 19.000 0.024 0.000 1.215 169 A HN 0.308 nan 8.150 nan 0.000 0.430 170 G N 0.463 109.261 108.800 -0.004 0.000 2.662 170 G HA2 0.554 4.521 3.960 0.011 0.000 0.302 170 G HA3 0.554 4.521 3.960 0.011 0.000 0.302 170 G C -1.237 173.672 174.900 0.014 0.000 1.389 170 G CA -0.490 44.603 45.100 -0.010 0.000 0.998 170 G HN 0.836 nan 8.290 nan 0.000 0.502 171 V N 3.609 123.548 119.914 0.041 0.000 2.385 171 V HA 0.505 4.632 4.120 0.011 0.000 0.269 171 V C 0.505 176.661 176.094 0.103 0.000 1.043 171 V CA -0.479 61.866 62.300 0.074 0.000 0.906 171 V CB 0.570 32.444 31.823 0.085 0.000 0.995 171 V HN 0.720 nan 8.190 nan 0.000 0.467 172 L N 4.412 125.671 121.223 0.060 0.000 2.301 172 L HA 1.007 5.354 4.340 0.011 0.000 0.264 172 L C -0.968 175.909 176.870 0.012 0.000 1.016 172 L CA -0.382 54.475 54.840 0.029 0.000 0.821 172 L CB 2.237 44.286 42.059 -0.016 0.000 1.346 172 L HN 0.701 nan 8.230 nan 0.000 0.429 173 C N 1.556 120.836 119.300 -0.034 0.000 3.199 173 C HA 0.394 4.861 4.460 0.011 0.000 0.392 173 C C -0.934 173.977 174.990 -0.132 0.000 1.050 173 C CA -0.328 58.653 59.018 -0.061 0.000 1.222 173 C CB 1.986 29.724 27.740 -0.004 0.000 1.595 173 C HN 1.034 nan 8.230 nan 0.000 0.560 174 E N 2.966 123.068 120.200 -0.163 0.000 2.289 174 E HA 0.444 4.800 4.350 0.011 0.000 0.278 174 E C -0.447 176.048 176.600 -0.175 0.000 1.032 174 E CA -0.192 56.087 56.400 -0.202 0.000 0.854 174 E CB 0.755 30.338 29.700 -0.195 0.000 1.046 174 E HN 0.539 nan 8.360 nan 0.000 0.409 175 L N 3.003 124.100 121.223 -0.211 0.000 2.367 175 L HA 0.252 4.599 4.340 0.011 0.000 0.275 175 L C -0.595 176.173 176.870 -0.170 0.000 1.129 175 L CA 0.620 55.304 54.840 -0.260 0.000 0.839 175 L CB 0.776 42.592 42.059 -0.404 0.000 1.133 175 L HN 0.515 nan 8.230 nan 0.000 0.453 176 T N 4.032 118.509 114.554 -0.127 0.000 2.848 176 T HA 0.420 4.777 4.350 0.011 0.000 0.285 176 T C -0.378 174.316 174.700 -0.009 0.000 0.995 176 T CA -0.823 61.242 62.100 -0.059 0.000 0.970 176 T CB 1.003 69.847 68.868 -0.040 0.000 0.976 176 T HN 0.510 nan 8.240 nan 0.000 0.441 177 N N 2.135 120.835 118.700 0.000 0.000 2.381 177 N HA 0.047 4.794 4.740 0.011 0.000 0.241 177 N C 0.888 176.431 175.510 0.055 0.000 1.279 177 N CA -0.238 52.834 53.050 0.038 0.000 0.896 177 N CB 0.619 39.120 38.487 0.023 0.000 1.118 177 N HN 0.575 nan 8.380 nan 0.000 0.438 178 D N 0.176 120.624 120.400 0.081 0.000 2.218 178 D HA -0.155 4.491 4.640 0.011 0.000 0.204 178 D C 0.791 177.112 176.300 0.035 0.000 0.976 178 D CA 1.071 55.111 54.000 0.066 0.000 0.853 178 D CB -0.061 40.786 40.800 0.079 0.000 0.939 178 D HN 0.628 nan 8.370 nan 0.000 0.481 179 D N -0.604 119.814 120.400 0.030 0.000 2.352 179 D HA 0.018 4.665 4.640 0.011 0.000 0.232 179 D C 1.569 177.875 176.300 0.011 0.000 1.055 179 D CA 0.872 54.883 54.000 0.019 0.000 0.891 179 D CB -0.020 40.790 40.800 0.018 0.000 0.897 179 D HN 0.260 nan 8.370 nan 0.000 0.529 180 G N 0.423 109.228 108.800 0.009 0.000 2.284 180 G HA2 -0.299 3.667 3.960 0.011 0.000 0.247 180 G HA3 -0.299 3.667 3.960 0.011 0.000 0.247 180 G C 0.570 175.468 174.900 -0.003 0.000 1.012 180 G CA 0.476 45.576 45.100 0.000 0.000 0.618 180 G HN 0.756 nan 8.290 nan 0.000 0.521 181 T N 0.819 115.373 114.554 -0.000 0.000 2.870 181 T HA 0.611 4.968 4.350 0.011 0.000 0.300 181 T C 0.800 175.493 174.700 -0.012 0.000 0.989 181 T CA -0.428 61.670 62.100 -0.003 0.000 1.139 181 T CB 1.131 70.000 68.868 0.001 0.000 0.920 181 T HN 0.206 nan 8.240 nan 0.000 0.537 182 M N 2.587 122.176 119.600 -0.019 0.000 2.269 182 M HA 0.247 4.734 4.480 0.011 0.000 0.350 182 M C 0.896 177.176 176.300 -0.034 0.000 1.429 182 M CA -0.817 54.462 55.300 -0.035 0.000 1.063 182 M CB -0.678 31.898 32.600 -0.039 0.000 1.841 182 M HN 0.959 nan 8.290 nan 0.000 0.455 183 A N 5.865 128.655 122.820 -0.050 0.000 2.561 183 A HA 0.124 4.451 4.320 0.011 0.000 0.251 183 A C 0.516 178.079 177.584 -0.035 0.000 1.062 183 A CA 0.188 52.198 52.037 -0.045 0.000 0.761 183 A CB -0.128 18.824 19.000 -0.080 0.000 0.986 183 A HN 0.817 nan 8.150 nan 0.000 0.510 184 R N 2.058 122.549 120.500 -0.015 0.000 2.543 184 R HA 0.480 4.826 4.340 0.011 0.000 0.268 184 R C 1.667 177.966 176.300 -0.002 0.000 1.067 184 R CA 0.108 56.203 56.100 -0.007 0.000 1.142 184 R CB 0.627 30.927 30.300 -0.000 0.000 1.110 184 R HN 0.817 nan 8.270 nan 0.000 0.549 185 A N 2.840 125.662 122.820 0.003 0.000 1.915 185 A HA -0.172 4.154 4.320 0.011 0.000 0.220 185 A C -0.689 176.904 177.584 0.014 0.000 1.198 185 A CA 1.732 53.775 52.037 0.008 0.000 0.647 185 A CB -1.514 17.492 19.000 0.009 0.000 0.825 185 A HN 0.606 nan 8.150 nan 0.000 0.456 186 P HA -0.170 nan 4.420 nan 0.000 0.214 186 P C 1.117 178.432 177.300 0.025 0.000 1.163 186 P CA 1.763 64.873 63.100 0.016 0.000 0.889 186 P CB -0.169 31.538 31.700 0.012 0.000 0.790 187 E N -1.040 119.174 120.200 0.023 0.000 2.058 187 E HA -0.192 4.165 4.350 0.011 0.000 0.194 187 E C 2.171 178.809 176.600 0.063 0.000 0.997 187 E CA 1.488 57.909 56.400 0.035 0.000 0.801 187 E CB -1.214 28.497 29.700 0.018 0.000 0.746 187 E HN 0.203 nan 8.360 nan 0.000 0.450 188 C N 0.436 119.760 119.300 0.039 0.000 2.398 188 C HA -0.172 4.295 4.460 0.011 0.000 0.276 188 C C 2.570 177.627 174.990 0.111 0.000 1.222 188 C CA 0.637 59.689 59.018 0.058 0.000 1.746 188 C CB -0.874 26.874 27.740 0.014 0.000 2.039 188 C HN 0.401 nan 8.230 nan 0.000 0.470 189 I N 1.052 121.662 120.570 0.067 0.000 2.361 189 I HA -0.203 3.973 4.170 0.011 0.000 0.251 189 I C 2.650 178.801 176.117 0.058 0.000 1.133 189 I CA 1.459 62.791 61.300 0.055 0.000 1.413 189 I CB -0.392 37.626 38.000 0.029 0.000 1.073 189 I HN 0.313 nan 8.210 nan 0.000 0.424 190 A N 0.388 123.247 122.820 0.065 0.000 1.897 190 A HA -0.224 4.103 4.320 0.011 0.000 0.215 190 A C 2.202 179.826 177.584 0.066 0.000 1.181 190 A CA 1.173 53.238 52.037 0.046 0.000 0.620 190 A CB -0.872 18.151 19.000 0.040 0.000 0.821 190 A HN 0.424 nan 8.150 nan 0.000 0.443 191 F N 1.067 121.014 119.950 -0.006 0.000 2.102 191 F HA -0.073 4.460 4.527 0.011 0.000 0.298 191 F C 2.568 178.430 175.800 0.103 0.000 1.105 191 F CA 1.200 59.229 58.000 0.049 0.000 1.239 191 F CB -0.496 38.519 39.000 0.026 0.000 0.991 191 F HN 0.275 nan 8.300 nan 0.000 0.474 192 A N 0.610 123.561 122.820 0.218 0.000 1.909 192 A HA -0.282 4.044 4.320 0.011 0.000 0.221 192 A C 2.513 180.077 177.584 -0.034 0.000 1.223 192 A CA 2.413 54.505 52.037 0.093 0.000 0.658 192 A CB -1.939 17.108 19.000 0.078 0.000 0.831 192 A HN 0.560 nan 8.150 nan 0.000 0.462 193 G N -1.482 107.288 108.800 -0.050 0.000 2.440 193 G HA2 -0.244 3.723 3.960 0.011 0.000 0.218 193 G HA3 -0.244 3.723 3.960 0.011 0.000 0.218 193 G C 1.602 176.393 174.900 -0.183 0.000 1.154 193 G CA 1.116 46.162 45.100 -0.089 0.000 0.767 193 G HN 0.679 nan 8.290 nan 0.000 0.552 194 Q N -0.667 118.945 119.800 -0.313 0.000 2.124 194 Q HA -0.053 4.294 4.340 0.011 0.000 0.202 194 Q C 1.675 177.248 176.000 -0.712 0.000 0.977 194 Q CA 1.128 56.600 55.803 -0.551 0.000 0.850 194 Q CB -0.010 28.280 28.738 -0.746 0.000 0.901 194 Q HN 0.623 nan 8.270 nan 0.000 0.429 195 H N -0.840 118.033 119.070 -0.328 0.000 2.592 195 H HA 0.164 4.727 4.556 0.012 0.000 0.279 195 H C -0.081 175.175 175.328 -0.120 0.000 1.089 195 H CA -0.110 55.790 56.048 -0.246 0.000 1.150 195 H CB 0.149 29.685 29.762 -0.376 0.000 1.575 195 H HN 0.375 nan 8.280 nan 0.000 0.547 196 N N 1.176 119.844 118.700 -0.053 0.000 2.758 196 N HA -0.161 4.585 4.740 0.011 0.000 0.248 196 N C -0.766 174.744 175.510 -0.001 0.000 1.076 196 N CA 0.009 53.045 53.050 -0.024 0.000 0.696 196 N CB -0.797 37.681 38.487 -0.014 0.000 0.979 196 N HN 0.303 nan 8.380 nan 0.000 0.550 197 M N 0.802 120.402 119.600 0.000 0.000 2.409 197 M HA 0.556 5.043 4.480 0.011 0.000 0.329 197 M C 0.853 177.145 176.300 -0.014 0.000 1.180 197 M CA -0.414 54.878 55.300 -0.013 0.000 1.053 197 M CB 1.531 34.126 32.600 -0.009 0.000 1.586 197 M HN 0.195 nan 8.290 nan 0.000 0.461 198 A N 1.629 124.432 122.820 -0.028 0.000 2.296 198 A HA 0.689 5.015 4.320 0.011 0.000 0.264 198 A C -0.540 177.033 177.584 -0.018 0.000 1.097 198 A CA -0.546 51.479 52.037 -0.020 0.000 0.811 198 A CB 0.517 19.503 19.000 -0.024 0.000 1.072 198 A HN 0.631 nan 8.150 nan 0.000 0.495 199 V N 0.252 120.161 119.914 -0.009 0.000 2.638 199 V HA 0.636 4.762 4.120 0.011 0.000 0.306 199 V C -0.600 175.490 176.094 -0.005 0.000 1.052 199 V CA -0.464 61.834 62.300 -0.004 0.000 0.885 199 V CB 1.201 33.028 31.823 0.008 0.000 0.999 199 V HN 0.977 nan 8.190 nan 0.000 0.424 200 V N 4.032 123.940 119.914 -0.009 0.000 3.012 200 V HA 0.843 4.970 4.120 0.011 0.000 0.307 200 V C -0.059 176.032 176.094 -0.005 0.000 1.166 200 V CA 0.219 62.514 62.300 -0.008 0.000 0.974 200 V CB 2.892 34.701 31.823 -0.023 0.000 1.040 200 V HN 1.107 nan 8.190 nan 0.000 0.428 201 T N 2.713 117.264 114.554 -0.005 0.000 2.936 201 T HA 0.518 4.875 4.350 0.011 0.000 0.282 201 T C 1.116 175.804 174.700 -0.020 0.000 1.003 201 T CA -0.367 61.728 62.100 -0.009 0.000 1.005 201 T CB 1.375 70.238 68.868 -0.009 0.000 1.097 201 T HN 0.533 nan 8.240 nan 0.000 0.532 202 I N 0.258 120.803 120.570 -0.042 0.000 2.546 202 I HA -0.051 4.126 4.170 0.011 0.000 0.255 202 I C 2.682 178.784 176.117 -0.025 0.000 1.163 202 I CA 0.983 62.249 61.300 -0.057 0.000 1.457 202 I CB -0.291 37.637 38.000 -0.119 0.000 1.092 202 I HN 0.798 nan 8.210 nan 0.000 0.434 203 E N 1.029 121.219 120.200 -0.018 0.000 2.015 203 E HA -0.222 4.135 4.350 0.011 0.000 0.191 203 E C 1.703 178.316 176.600 0.022 0.000 0.991 203 E CA 1.459 57.858 56.400 -0.002 0.000 0.802 203 E CB -0.021 29.673 29.700 -0.011 0.000 0.759 203 E HN 0.375 nan 8.360 nan 0.000 0.447 204 D N 0.659 121.069 120.400 0.017 0.000 2.170 204 D HA -0.215 4.431 4.640 0.011 0.000 0.193 204 D C 1.851 178.227 176.300 0.127 0.000 1.004 204 D CA 0.966 54.996 54.000 0.050 0.000 0.860 204 D CB -0.258 40.564 40.800 0.037 0.000 0.931 204 D HN 0.103 nan 8.370 nan 0.000 0.448 205 L N 0.013 121.277 121.223 0.069 0.000 2.270 205 L HA 0.000 4.347 4.340 0.011 0.000 0.210 205 L C 2.007 178.934 176.870 0.096 0.000 1.104 205 L CA 0.907 55.783 54.840 0.059 0.000 0.804 205 L CB -0.083 41.965 42.059 -0.019 0.000 0.937 205 L HN -0.128 nan 8.230 nan 0.000 0.450 206 V N 0.078 120.037 119.914 0.076 0.000 2.379 206 V HA -0.197 3.930 4.120 0.011 0.000 0.245 206 V C 2.796 178.969 176.094 0.132 0.000 1.044 206 V CA 1.394 63.741 62.300 0.077 0.000 1.036 206 V CB -1.216 30.633 31.823 0.042 0.000 0.664 206 V HN 0.557 nan 8.190 nan 0.000 0.453 207 A N -0.477 122.441 122.820 0.164 0.000 1.859 207 A HA -0.318 4.009 4.320 0.011 0.000 0.217 207 A C 2.161 180.008 177.584 0.438 0.000 1.198 207 A CA 2.419 54.605 52.037 0.248 0.000 0.629 207 A CB -0.977 18.120 19.000 0.162 0.000 0.830 207 A HN 0.604 nan 8.150 nan 0.000 0.446 208 Y N 0.375 120.901 120.300 0.376 0.000 2.014 208 Y HA -0.301 4.255 4.550 0.010 0.000 0.272 208 Y C 2.612 178.399 175.900 -0.189 0.000 1.164 208 Y CA 2.487 60.628 58.100 0.070 0.000 1.114 208 Y CB -0.458 37.973 38.460 -0.048 0.000 0.961 208 Y HN 0.252 nan 8.280 nan 0.000 0.489 209 R N -0.095 120.543 120.500 0.231 0.000 2.139 209 R HA -0.251 4.096 4.340 0.011 0.000 0.243 209 R C 2.383 178.721 176.300 0.065 0.000 1.145 209 R CA 1.923 58.097 56.100 0.122 0.000 0.976 209 R CB -0.334 30.031 30.300 0.109 0.000 0.866 209 R HN 0.589 nan 8.270 nan 0.000 0.449 210 Q N -0.264 119.592 119.800 0.093 0.000 1.948 210 Q HA -0.182 4.164 4.340 0.011 0.000 0.205 210 Q C 2.264 178.310 176.000 0.078 0.000 0.992 210 Q CA 1.716 57.572 55.803 0.088 0.000 0.849 210 Q CB -0.278 28.526 28.738 0.111 0.000 0.918 210 Q HN 0.374 nan 8.270 nan 0.000 0.421 211 A N 1.295 124.180 122.820 0.108 0.000 1.894 211 A HA -0.227 4.099 4.320 0.011 0.000 0.220 211 A C 0.969 178.564 177.584 0.019 0.000 1.237 211 A CA 1.615 53.697 52.037 0.074 0.000 0.660 211 A CB -1.385 17.630 19.000 0.025 0.000 0.835 211 A HN 0.457 nan 8.150 nan 0.000 0.461 212 H N 0.000 118.908 119.070 -0.269 0.000 2.539 212 H HA 0.000 4.563 4.556 0.011 0.000 0.296 212 H CA 0.000 55.916 56.048 -0.221 0.000 1.023 212 H CB 0.000 29.580 29.762 -0.304 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496