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 2o7u_1_F DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 K N 1.562 121.967 120.400 0.008 0.000 3.165 4 K HA 0.268 4.588 4.320 -0.000 0.000 0.259 4 K C -0.235 176.372 176.600 0.010 0.000 1.282 4 K CA 0.030 56.325 56.287 0.014 0.000 1.259 4 K CB 0.620 33.129 32.500 0.015 0.000 1.546 4 K HN 0.080 nan 8.250 nan 0.000 0.384 5 T N 0.430 114.990 114.554 0.010 0.000 2.840 5 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 5 T C -0.288 174.424 174.700 0.021 0.000 0.991 5 T CA -0.657 61.446 62.100 0.006 0.000 0.964 5 T CB 1.818 70.683 68.868 -0.005 0.000 0.954 5 T HN -0.102 nan 8.240 nan 0.000 0.438 6 V N 4.578 124.516 119.914 0.040 0.000 2.461 6 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 6 V C 0.579 176.728 176.094 0.091 0.000 1.047 6 V CA -0.608 61.739 62.300 0.079 0.000 0.955 6 V CB 0.647 32.566 31.823 0.160 0.000 0.988 6 V HN 0.698 nan 8.190 nan 0.000 0.471 7 R N 4.808 125.342 120.500 0.057 0.000 2.296 7 R HA 0.181 4.521 4.340 -0.000 0.000 0.327 7 R C -0.412 175.934 176.300 0.076 0.000 1.137 7 R CA -0.289 55.846 56.100 0.059 0.000 1.020 7 R CB 0.667 30.974 30.300 0.011 0.000 1.110 7 R HN 0.708 nan 8.270 nan 0.000 0.499 8 W N 4.005 125.311 121.300 0.011 0.000 2.238 8 W HA 0.129 4.788 4.660 -0.001 0.000 0.321 8 W C -0.318 176.216 176.519 0.024 0.000 1.293 8 W CA -0.818 56.550 57.345 0.038 0.000 1.204 8 W CB 1.325 30.834 29.460 0.082 0.000 1.167 8 W HN 0.418 nan 8.180 nan 0.000 0.553 9 c N 6.468 125.024 118.600 -0.073 0.000 2.246 9 c HA 0.679 5.249 4.570 -0.000 0.000 0.329 9 c C 0.369 174.591 174.090 0.220 0.000 1.221 9 c CA -0.357 55.999 56.329 0.045 0.000 1.697 9 c CB -1.313 41.157 42.510 -0.067 0.000 2.312 9 c HN 0.548 nan 8.230 nan 0.000 0.509 10 A N 5.528 128.476 122.820 0.214 0.000 2.290 10 A HA 0.634 4.954 4.320 -0.000 0.000 0.310 10 A C -0.365 177.277 177.584 0.097 0.000 1.202 10 A CA -0.322 51.828 52.037 0.188 0.000 0.837 10 A CB 0.695 19.785 19.000 0.150 0.000 1.139 10 A HN 0.821 nan 8.150 nan 0.000 0.509 11 V N 3.231 123.199 119.914 0.090 0.000 2.339 11 V HA 0.473 4.592 4.120 -0.000 0.000 0.261 11 V C 0.719 176.806 176.094 -0.012 0.000 1.058 11 V CA 0.621 62.941 62.300 0.034 0.000 0.897 11 V CB -0.855 30.996 31.823 0.047 0.000 1.052 11 V HN 1.242 nan 8.190 nan 0.000 0.480 12 S N 3.290 118.965 115.700 -0.042 0.000 3.795 12 S HA -0.168 4.302 4.470 -0.000 0.000 0.639 12 S C 1.357 175.894 174.600 -0.104 0.000 2.014 12 S CA 0.418 58.565 58.200 -0.089 0.000 2.183 12 S CB -0.241 62.880 63.200 -0.132 0.000 0.328 12 S HN 0.886 nan 8.310 nan 0.000 1.794 13 E N 0.433 120.512 120.200 -0.202 0.000 2.077 13 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 13 E C 1.773 178.251 176.600 -0.203 0.000 0.989 13 E CA 2.186 58.442 56.400 -0.240 0.000 0.800 13 E CB -0.413 29.084 29.700 -0.338 0.000 0.746 13 E HN 0.789 nan 8.360 nan 0.000 0.452 14 H N 0.623 119.677 119.070 -0.027 0.000 2.299 14 H HA 0.016 4.572 4.556 -0.001 0.000 0.302 14 H C 2.214 177.549 175.328 0.011 0.000 1.078 14 H CA 1.157 57.200 56.048 -0.009 0.000 1.323 14 H CB 0.097 29.889 29.762 0.049 0.000 1.381 14 H HN 0.171 nan 8.280 nan 0.000 0.498 15 E N 0.765 121.051 120.200 0.143 0.000 2.077 15 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 15 E C 2.522 179.165 176.600 0.072 0.000 0.989 15 E CA 0.683 57.147 56.400 0.107 0.000 0.800 15 E CB -0.136 29.627 29.700 0.104 0.000 0.746 15 E HN 0.484 nan 8.360 nan 0.000 0.452 16 A N 1.117 123.958 122.820 0.035 0.000 1.917 16 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 16 A C 2.392 179.978 177.584 0.003 0.000 1.182 16 A CA 2.106 54.153 52.037 0.016 0.000 0.633 16 A CB -0.904 18.085 19.000 -0.019 0.000 0.819 16 A HN 0.205 nan 8.150 nan 0.000 0.448 17 T N -0.557 113.978 114.554 -0.031 0.000 2.737 17 T HA -0.116 4.233 4.350 -0.000 0.000 0.265 17 T C 1.978 176.692 174.700 0.024 0.000 1.038 17 T CA 1.481 63.536 62.100 -0.075 0.000 1.144 17 T CB -0.173 68.518 68.868 -0.295 0.000 0.866 17 T HN 0.549 nan 8.240 nan 0.000 0.434 18 K N 0.247 120.708 120.400 0.102 0.000 2.147 18 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 18 K C 2.614 179.316 176.600 0.169 0.000 1.049 18 K CA 1.093 57.502 56.287 0.203 0.000 0.936 18 K CB -0.450 32.172 32.500 0.204 0.000 0.722 18 K HN 0.372 nan 8.250 nan 0.000 0.446 19 c N 0.996 119.667 118.600 0.117 0.000 2.440 19 c HA -0.057 4.513 4.570 -0.000 0.000 0.278 19 c C 2.721 176.851 174.090 0.067 0.000 1.295 19 c CA 1.128 57.535 56.329 0.131 0.000 1.738 19 c CB -0.535 42.041 42.510 0.110 0.000 1.987 19 c HN 0.552 nan 8.230 nan 0.000 0.492 20 Q N 1.398 121.212 119.800 0.023 0.000 2.167 20 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 20 Q C 2.223 178.177 176.000 -0.076 0.000 0.970 20 Q CA 2.490 58.276 55.803 -0.029 0.000 0.855 20 Q CB -0.196 28.524 28.738 -0.030 0.000 0.911 20 Q HN 0.834 nan 8.270 nan 0.000 0.438 21 S N -0.915 114.742 115.700 -0.071 0.000 2.478 21 S HA 0.018 4.487 4.470 -0.000 0.000 0.222 21 S C 1.571 175.878 174.600 -0.487 0.000 1.008 21 S CA 0.086 58.175 58.200 -0.185 0.000 0.928 21 S CB -0.416 62.764 63.200 -0.032 0.000 0.781 21 S HN 0.381 nan 8.310 nan 0.000 0.518 22 F N 3.588 123.156 119.950 -0.637 0.000 2.113 22 F HA 0.130 4.657 4.527 -0.001 0.000 0.297 22 F C 2.417 178.003 175.800 -0.357 0.000 1.103 22 F CA 0.887 58.499 58.000 -0.648 0.000 1.248 22 F CB -0.812 38.053 39.000 -0.224 0.000 0.999 22 F HN 0.161 nan 8.300 nan 0.000 0.475 23 R N 0.391 120.751 120.500 -0.233 0.000 2.080 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 23 R C 1.983 178.146 176.300 -0.228 0.000 1.137 23 R CA 2.263 58.202 56.100 -0.268 0.000 0.943 23 R CB -0.543 29.654 30.300 -0.172 0.000 0.846 23 R HN 0.209 nan 8.270 nan 0.000 0.431 24 D N -0.452 119.806 120.400 -0.236 0.000 2.078 24 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 24 D C 1.964 178.084 176.300 -0.300 0.000 0.990 24 D CA 1.691 55.528 54.000 -0.271 0.000 0.827 24 D CB -0.692 39.906 40.800 -0.337 0.000 0.975 24 D HN 0.470 nan 8.370 nan 0.000 0.451 25 H N -0.474 118.392 119.070 -0.340 0.000 2.421 25 H HA -0.021 4.534 4.556 -0.001 0.000 0.298 25 H C 2.076 177.370 175.328 -0.057 0.000 1.087 25 H CA 0.994 56.834 56.048 -0.347 0.000 1.330 25 H CB 0.100 29.319 29.762 -0.905 0.000 1.388 25 H HN 0.021 nan 8.280 nan 0.000 0.526 26 M N 0.351 119.978 119.600 0.044 0.000 2.175 26 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 26 M C 1.952 178.256 176.300 0.008 0.000 1.063 26 M CA 1.416 56.779 55.300 0.104 0.000 1.119 26 M CB -0.550 32.021 32.600 -0.050 0.000 1.377 26 M HN 0.197 nan 8.290 nan 0.000 0.415 27 K N 0.253 120.617 120.400 -0.061 0.000 2.097 27 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 27 K C 2.067 178.641 176.600 -0.044 0.000 1.049 27 K CA 1.829 58.078 56.287 -0.064 0.000 0.933 27 K CB -0.104 32.342 32.500 -0.090 0.000 0.717 27 K HN 0.412 nan 8.250 nan 0.000 0.442 28 S N -0.398 115.280 115.700 -0.037 0.000 2.461 28 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 28 S C 1.737 176.334 174.600 -0.005 0.000 1.005 28 S CA 0.656 58.843 58.200 -0.021 0.000 0.942 28 S CB 0.195 63.379 63.200 -0.028 0.000 0.776 28 S HN 0.029 nan 8.310 nan 0.000 0.514 29 V N -0.027 119.883 119.914 -0.006 0.000 3.570 29 V HA 0.435 4.555 4.120 -0.000 0.000 0.257 29 V C 0.293 176.291 176.094 -0.160 0.000 1.272 29 V CA -0.145 62.079 62.300 -0.127 0.000 1.079 29 V CB -0.306 31.340 31.823 -0.296 0.000 0.829 29 V HN 0.294 nan 8.190 nan 0.000 0.454 30 I N 3.087 123.615 120.570 -0.071 0.000 2.365 30 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 30 I C -1.653 174.454 176.117 -0.017 0.000 1.004 30 I CA -2.227 59.057 61.300 -0.027 0.000 1.311 30 I CB 0.964 38.965 38.000 0.003 0.000 1.401 30 I HN 0.100 nan 8.210 nan 0.000 0.491 31 P HA 0.032 nan 4.420 nan 0.000 0.274 31 P C 0.768 178.065 177.300 -0.006 0.000 1.264 31 P CA -0.195 62.903 63.100 -0.004 0.000 0.795 31 P CB 0.494 32.197 31.700 0.005 0.000 1.064 32 S N 0.227 115.924 115.700 -0.006 0.000 2.353 32 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 32 S C 1.286 175.883 174.600 -0.005 0.000 1.035 32 S CA 2.099 60.294 58.200 -0.008 0.000 1.025 32 S CB -1.174 62.022 63.200 -0.006 0.000 0.902 32 S HN 0.667 nan 8.310 nan 0.000 0.440 33 D N 0.390 120.790 120.400 0.000 0.000 2.349 33 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 33 D C 1.000 177.304 176.300 0.007 0.000 1.029 33 D CA 0.478 54.480 54.000 0.004 0.000 0.879 33 D CB -0.851 39.953 40.800 0.007 0.000 0.906 33 D HN 0.411 nan 8.370 nan 0.000 0.528 34 G N 0.723 109.526 108.800 0.006 0.000 2.563 34 G HA2 0.428 4.388 3.960 -0.000 0.000 0.283 34 G HA3 0.428 4.388 3.960 -0.000 0.000 0.283 34 G C -2.317 172.586 174.900 0.005 0.000 1.309 34 G CA -1.238 43.868 45.100 0.010 0.000 1.022 34 G HN 0.046 nan 8.290 nan 0.000 0.501 35 P HA 0.206 nan 4.420 nan 0.000 0.271 35 P C -0.440 176.846 177.300 -0.023 0.000 1.220 35 P CA 0.068 63.171 63.100 0.004 0.000 0.768 35 P CB 1.553 33.264 31.700 0.018 0.000 0.848 36 S N 1.724 117.403 115.700 -0.035 0.000 2.704 36 S HA 0.630 5.100 4.470 -0.000 0.000 0.305 36 S C -1.010 173.528 174.600 -0.102 0.000 1.107 36 S CA -0.780 57.376 58.200 -0.074 0.000 0.993 36 S CB 1.272 64.440 63.200 -0.053 0.000 1.110 36 S HN 0.331 nan 8.310 nan 0.000 0.534 37 V N 1.794 121.606 119.914 -0.170 0.000 2.623 37 V HA 0.856 4.976 4.120 -0.000 0.000 0.304 37 V C -0.373 175.656 176.094 -0.107 0.000 1.054 37 V CA -0.238 61.963 62.300 -0.165 0.000 0.882 37 V CB 1.133 32.710 31.823 -0.411 0.000 1.002 37 V HN 1.105 nan 8.190 nan 0.000 0.424 38 A N 5.331 128.142 122.820 -0.016 0.000 2.299 38 A HA 0.864 5.184 4.320 -0.000 0.000 0.332 38 A C -0.507 177.115 177.584 0.064 0.000 1.131 38 A CA -0.476 51.563 52.037 0.003 0.000 0.844 38 A CB 1.468 20.470 19.000 0.004 0.000 1.251 38 A HN 1.031 nan 8.150 nan 0.000 0.486 39 c N 0.684 119.315 118.600 0.051 0.000 2.379 39 c HA 0.673 5.242 4.570 -0.000 0.000 0.323 39 c C -0.229 173.896 174.090 0.059 0.000 1.262 39 c CA -0.609 55.772 56.329 0.086 0.000 1.581 39 c CB 0.358 42.907 42.510 0.065 0.000 2.221 39 c HN 0.551 nan 8.230 nan 0.000 0.497 40 V N 3.454 123.411 119.914 0.073 0.000 2.444 40 V HA 0.454 4.573 4.120 -0.000 0.000 0.294 40 V C -0.037 176.081 176.094 0.041 0.000 1.022 40 V CA -0.564 61.757 62.300 0.036 0.000 0.850 40 V CB 1.545 33.379 31.823 0.018 0.000 0.992 40 V HN 0.836 nan 8.190 nan 0.000 0.426 41 K N 4.574 124.984 120.400 0.017 0.000 2.156 41 K HA 0.612 4.932 4.320 -0.000 0.000 0.271 41 K C -0.815 175.781 176.600 -0.008 0.000 0.995 41 K CA -0.679 55.614 56.287 0.009 0.000 0.890 41 K CB 0.912 33.407 32.500 -0.008 0.000 1.073 41 K HN 0.517 nan 8.250 nan 0.000 0.454 42 K N 1.529 121.922 120.400 -0.011 0.000 2.509 42 K HA 0.318 4.637 4.320 -0.000 0.000 0.266 42 K C 0.165 176.740 176.600 -0.040 0.000 0.987 42 K CA -0.526 55.744 56.287 -0.029 0.000 0.868 42 K CB 1.711 34.191 32.500 -0.033 0.000 1.421 42 K HN 0.630 nan 8.250 nan 0.000 0.444 43 A N 0.615 123.402 122.820 -0.055 0.000 1.972 43 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 43 A C 0.789 178.330 177.584 -0.073 0.000 1.169 43 A CA 2.063 54.060 52.037 -0.066 0.000 0.635 43 A CB -0.211 18.750 19.000 -0.065 0.000 0.810 43 A HN 0.706 nan 8.150 nan 0.000 0.446 44 S N -3.517 112.141 115.700 -0.070 0.000 2.656 44 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 44 S C 0.516 175.097 174.600 -0.033 0.000 1.168 44 S CA -0.014 58.153 58.200 -0.054 0.000 0.817 44 S CB 0.080 63.214 63.200 -0.111 0.000 1.146 44 S HN 0.824 nan 8.310 nan 0.000 0.475 45 Y N 0.297 120.618 120.300 0.034 0.000 2.274 45 Y HA 0.126 4.675 4.550 -0.001 0.000 0.290 45 Y C 1.818 177.730 175.900 0.021 0.000 1.145 45 Y CA 1.218 59.348 58.100 0.049 0.000 1.203 45 Y CB -0.456 38.060 38.460 0.093 0.000 0.984 45 Y HN 0.488 nan 8.280 nan 0.000 0.533 46 L N 1.200 121.779 121.223 -1.074 0.000 2.109 46 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 46 L C 1.595 178.269 176.870 -0.327 0.000 1.086 46 L CA 1.796 56.147 54.840 -0.814 0.000 0.760 46 L CB -0.841 40.715 42.059 -0.837 0.000 0.910 46 L HN 0.158 nan 8.230 nan 0.000 0.437 47 D N -1.135 119.116 120.400 -0.249 0.000 2.144 47 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 47 D C 2.339 178.580 176.300 -0.097 0.000 0.978 47 D CA 1.447 55.364 54.000 -0.139 0.000 0.833 47 D CB -0.364 40.371 40.800 -0.108 0.000 0.961 47 D HN 0.407 nan 8.370 nan 0.000 0.470 48 c N 0.430 118.983 118.600 -0.079 0.000 2.432 48 c HA -0.085 4.484 4.570 -0.000 0.000 0.277 48 c C 2.807 176.864 174.090 -0.055 0.000 1.249 48 c CA -0.004 56.295 56.329 -0.049 0.000 1.725 48 c CB -0.929 41.576 42.510 -0.008 0.000 2.028 48 c HN 0.336 nan 8.230 nan 0.000 0.477 49 I N 0.478 121.021 120.570 -0.044 0.000 2.069 49 I HA -0.278 3.892 4.170 -0.000 0.000 0.237 49 I C 2.820 178.905 176.117 -0.053 0.000 1.053 49 I CA 1.702 62.983 61.300 -0.033 0.000 1.311 49 I CB -0.584 37.410 38.000 -0.011 0.000 1.030 49 I HN 0.323 nan 8.210 nan 0.000 0.398 50 R N 0.536 120.994 120.500 -0.070 0.000 2.139 50 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 50 R C 2.323 178.589 176.300 -0.056 0.000 1.145 50 R CA 1.521 57.582 56.100 -0.065 0.000 0.976 50 R CB -0.492 29.763 30.300 -0.074 0.000 0.866 50 R HN 0.456 nan 8.270 nan 0.000 0.449 51 A N 1.096 123.881 122.820 -0.058 0.000 1.872 51 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 51 A C 2.144 179.696 177.584 -0.053 0.000 1.187 51 A CA 0.958 52.964 52.037 -0.052 0.000 0.614 51 A CB -0.351 18.618 19.000 -0.052 0.000 0.826 51 A HN 0.145 nan 8.150 nan 0.000 0.442 52 I N -0.036 120.497 120.570 -0.062 0.000 2.226 52 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 52 I C 2.922 179.010 176.117 -0.049 0.000 1.100 52 I CA 1.120 62.380 61.300 -0.066 0.000 1.374 52 I CB -0.195 37.755 38.000 -0.084 0.000 1.057 52 I HN 0.352 nan 8.210 nan 0.000 0.413 53 A N 0.354 123.148 122.820 -0.044 0.000 1.933 53 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 53 A C 2.309 179.873 177.584 -0.034 0.000 1.175 53 A CA 1.737 53.752 52.037 -0.037 0.000 0.628 53 A CB -0.679 18.298 19.000 -0.039 0.000 0.814 53 A HN 0.430 nan 8.150 nan 0.000 0.444 54 A N -1.508 121.290 122.820 -0.037 0.000 2.251 54 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 54 A C 0.917 178.484 177.584 -0.029 0.000 1.187 54 A CA 0.812 52.830 52.037 -0.032 0.000 0.823 54 A CB -0.515 18.464 19.000 -0.034 0.000 0.846 54 A HN 0.749 nan 8.150 nan 0.000 0.486 55 N N -0.739 117.943 118.700 -0.031 0.000 2.818 55 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 55 N C 0.347 175.841 175.510 -0.027 0.000 1.108 55 N CA 1.479 54.512 53.050 -0.028 0.000 0.745 55 N CB -1.703 36.771 38.487 -0.021 0.000 1.104 55 N HN 0.705 nan 8.380 nan 0.000 0.557 56 E N -1.208 118.973 120.200 -0.031 0.000 2.340 56 E HA 0.359 4.708 4.350 -0.000 0.000 0.194 56 E C 0.565 177.147 176.600 -0.031 0.000 0.996 56 E CA 0.856 57.239 56.400 -0.029 0.000 0.869 56 E CB 0.352 30.034 29.700 -0.030 0.000 0.835 56 E HN 0.491 nan 8.360 nan 0.000 0.493 57 A N 0.186 122.980 122.820 -0.044 0.000 2.569 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.290 57 A C -0.844 176.693 177.584 -0.079 0.000 1.136 57 A CA -0.708 51.294 52.037 -0.058 0.000 0.710 57 A CB 1.305 20.261 19.000 -0.073 0.000 1.303 57 A HN -0.079 nan 8.150 nan 0.000 0.413 58 D N -0.609 119.724 120.400 -0.112 0.000 2.482 58 D HA 0.419 5.059 4.640 -0.000 0.000 0.251 58 D C 0.357 176.522 176.300 -0.225 0.000 1.073 58 D CA 1.319 55.246 54.000 -0.122 0.000 0.892 58 D CB 1.099 41.859 40.800 -0.068 0.000 1.202 58 D HN 0.827 nan 8.370 nan 0.000 0.496 59 A N 0.753 123.320 122.820 -0.422 0.000 2.520 59 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 59 A C -1.485 175.458 177.584 -1.068 0.000 1.051 59 A CA -0.565 51.025 52.037 -0.744 0.000 0.690 59 A CB 2.339 20.724 19.000 -1.024 0.000 1.281 59 A HN -0.062 nan 8.150 nan 0.000 0.402 60 V N 1.089 120.593 119.914 -0.683 0.000 3.012 60 V HA 0.725 4.844 4.120 -0.000 0.000 0.307 60 V C -0.596 175.468 176.094 -0.051 0.000 1.166 60 V CA -0.300 61.761 62.300 -0.398 0.000 0.974 60 V CB 2.707 34.440 31.823 -0.149 0.000 1.040 60 V HN 1.064 nan 8.190 nan 0.000 0.428 61 T N 6.921 121.597 114.554 0.203 0.000 2.767 61 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 61 T C -0.452 174.382 174.700 0.222 0.000 0.963 61 T CA -0.163 62.117 62.100 0.299 0.000 1.019 61 T CB 0.562 69.694 68.868 0.440 0.000 0.923 61 T HN 0.472 nan 8.240 nan 0.000 0.468 62 L N 2.516 123.845 121.223 0.176 0.000 2.354 62 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 62 L C 0.456 177.254 176.870 -0.121 0.000 1.005 62 L CA -1.203 53.664 54.840 0.046 0.000 0.819 62 L CB 1.832 43.931 42.059 0.066 0.000 1.311 62 L HN 0.650 nan 8.230 nan 0.000 0.423 63 D N 1.455 121.572 120.400 -0.473 0.000 2.399 63 D HA 0.066 4.706 4.640 -0.000 0.000 0.241 63 D C 0.821 177.099 176.300 -0.038 0.000 1.133 63 D CA 0.304 53.889 54.000 -0.691 0.000 0.890 63 D CB 2.004 42.483 40.800 -0.535 0.000 1.201 63 D HN 0.671 nan 8.370 nan 0.000 0.432 64 A N 3.701 126.642 122.820 0.202 0.000 1.908 64 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 64 A C 2.100 179.904 177.584 0.366 0.000 1.181 64 A CA 2.106 54.354 52.037 0.352 0.000 0.627 64 A CB -1.157 18.071 19.000 0.379 0.000 0.818 64 A HN 0.755 nan 8.150 nan 0.000 0.445 65 G N -0.068 108.932 108.800 0.333 0.000 2.469 65 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 65 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 65 G C 1.507 176.531 174.900 0.207 0.000 1.150 65 G CA 1.211 46.471 45.100 0.267 0.000 0.763 65 G HN 0.480 nan 8.290 nan 0.000 0.561 66 L N 0.246 121.530 121.223 0.101 0.000 2.240 66 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 66 L C 2.907 179.871 176.870 0.156 0.000 1.106 66 L CA 0.023 54.904 54.840 0.069 0.000 0.793 66 L CB -0.408 41.547 42.059 -0.173 0.000 0.927 66 L HN 0.067 nan 8.230 nan 0.000 0.446 67 V N -0.467 119.556 119.914 0.181 0.000 2.332 67 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 67 V C 2.315 178.551 176.094 0.236 0.000 1.055 67 V CA 1.999 64.420 62.300 0.201 0.000 1.038 67 V CB -0.741 31.226 31.823 0.240 0.000 0.651 67 V HN 0.415 nan 8.190 nan 0.000 0.450 68 Y N 1.571 121.970 120.300 0.164 0.000 2.128 68 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 68 Y C 2.384 178.373 175.900 0.148 0.000 1.154 68 Y CA 2.169 60.363 58.100 0.156 0.000 1.149 68 Y CB -0.451 38.049 38.460 0.068 0.000 0.976 68 Y HN 0.298 nan 8.280 nan 0.000 0.505 69 D N 0.111 120.591 120.400 0.132 0.000 2.123 69 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 69 D C 2.247 178.535 176.300 -0.021 0.000 0.992 69 D CA 1.575 55.590 54.000 0.026 0.000 0.833 69 D CB -0.600 40.294 40.800 0.157 0.000 0.954 69 D HN 0.502 nan 8.370 nan 0.000 0.455 70 A N -0.151 122.706 122.820 0.062 0.000 2.015 70 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 70 A C 2.098 179.703 177.584 0.036 0.000 1.163 70 A CA 1.047 53.116 52.037 0.054 0.000 0.646 70 A CB -0.947 18.109 19.000 0.093 0.000 0.806 70 A HN 0.479 nan 8.150 nan 0.000 0.448 71 Y N 0.014 120.256 120.300 -0.095 0.000 2.200 71 Y HA 0.076 4.625 4.550 -0.000 0.000 0.290 71 Y C 0.397 176.216 175.900 -0.135 0.000 1.137 71 Y CA -0.014 58.020 58.100 -0.110 0.000 1.163 71 Y CB -0.166 38.219 38.460 -0.125 0.000 0.988 71 Y HN 0.158 nan 8.280 nan 0.000 0.518 72 L N 1.842 122.724 121.223 -0.568 0.000 2.499 72 L HA 0.070 4.409 4.340 -0.000 0.000 0.281 72 L C 0.771 177.404 176.870 -0.396 0.000 1.234 72 L CA 0.642 55.098 54.840 -0.639 0.000 0.839 72 L CB -0.192 41.609 42.059 -0.430 0.000 1.104 72 L HN 0.320 nan 8.230 nan 0.000 0.500 73 A N 4.844 127.455 122.820 -0.349 0.000 2.483 73 A HA 0.440 4.760 4.320 -0.000 0.000 0.238 73 A C -1.483 176.015 177.584 -0.144 0.000 1.070 73 A CA -0.576 51.340 52.037 -0.202 0.000 0.770 73 A CB -0.456 18.447 19.000 -0.161 0.000 1.008 73 A HN 0.750 nan 8.150 nan 0.000 0.497 74 P HA 0.123 nan 4.420 nan 0.000 0.266 74 P C 0.200 177.455 177.300 -0.075 0.000 1.381 74 P CA 0.108 63.157 63.100 -0.084 0.000 0.940 74 P CB 0.018 31.681 31.700 -0.062 0.000 1.435 75 N N 1.044 119.692 118.700 -0.086 0.000 2.135 75 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 75 N C 0.017 175.501 175.510 -0.044 0.000 1.027 75 N CA 0.452 53.465 53.050 -0.062 0.000 0.849 75 N CB -0.695 37.757 38.487 -0.058 0.000 1.002 75 N HN 0.029 nan 8.380 nan 0.000 0.425 76 N N 0.321 118.987 118.700 -0.058 0.000 2.671 76 N HA -0.141 4.598 4.740 -0.000 0.000 0.261 76 N C -1.466 174.080 175.510 0.059 0.000 1.053 76 N CA -0.057 53.000 53.050 0.011 0.000 0.732 76 N CB -0.927 37.564 38.487 0.006 0.000 0.887 76 N HN 0.237 nan 8.380 nan 0.000 0.546 77 L N -0.038 121.231 121.223 0.077 0.000 2.344 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 77 L C 0.474 177.392 176.870 0.080 0.000 1.035 77 L CA -0.727 54.149 54.840 0.059 0.000 0.807 77 L CB 1.162 43.241 42.059 0.033 0.000 1.237 77 L HN 0.006 nan 8.230 nan 0.000 0.442 78 K N 2.493 122.911 120.400 0.030 0.000 2.270 78 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 78 K C -2.526 174.052 176.600 -0.036 0.000 0.936 78 K CA -2.290 53.995 56.287 -0.002 0.000 0.809 78 K CB 1.916 34.410 32.500 -0.010 0.000 1.131 78 K HN 0.197 nan 8.250 nan 0.000 0.427 79 P HA 0.078 nan 4.420 nan 0.000 0.267 79 P C 0.175 177.382 177.300 -0.154 0.000 1.205 79 P CA -0.082 62.909 63.100 -0.182 0.000 0.765 79 P CB 1.022 32.440 31.700 -0.470 0.000 0.828 80 V N 3.063 122.928 119.914 -0.082 0.000 3.305 80 V HA 0.092 4.211 4.120 -0.000 0.000 0.247 80 V C 0.383 176.498 176.094 0.035 0.000 1.426 80 V CA 0.481 62.767 62.300 -0.024 0.000 1.162 80 V CB 1.035 32.864 31.823 0.010 0.000 0.961 80 V HN 0.265 nan 8.190 nan 0.000 0.449 81 V N 0.913 120.881 119.914 0.091 0.000 2.612 81 V HA 0.807 4.927 4.120 -0.000 0.000 0.301 81 V C -0.381 175.862 176.094 0.248 0.000 1.059 81 V CA -0.539 61.881 62.300 0.199 0.000 0.886 81 V CB 1.545 33.520 31.823 0.253 0.000 1.007 81 V HN 0.255 nan 8.190 nan 0.000 0.426 82 A N 3.780 126.790 122.820 0.316 0.000 2.301 82 A HA 0.684 5.003 4.320 -0.000 0.000 0.312 82 A C 0.078 177.967 177.584 0.510 0.000 1.182 82 A CA -0.507 51.764 52.037 0.391 0.000 0.826 82 A CB 0.381 19.617 19.000 0.394 0.000 1.134 82 A HN 0.842 nan 8.150 nan 0.000 0.501 83 E N 0.772 121.242 120.200 0.451 0.000 2.413 83 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 83 E C -0.761 175.804 176.600 -0.058 0.000 1.015 83 E CA 0.507 57.011 56.400 0.172 0.000 0.916 83 E CB 0.492 30.187 29.700 -0.007 0.000 0.947 83 E HN 0.555 nan 8.360 nan 0.000 0.440 84 F N 0.891 120.614 119.950 -0.379 0.000 2.561 84 F HA 0.602 5.129 4.527 -0.000 0.000 0.321 84 F C -1.160 174.271 175.800 -0.616 0.000 1.065 84 F CA -0.984 56.764 58.000 -0.421 0.000 0.934 84 F CB 0.717 39.632 39.000 -0.141 0.000 1.215 84 F HN 0.273 nan 8.300 nan 0.000 0.471 85 Y N 0.473 120.826 120.300 0.087 0.000 2.772 85 Y HA 0.741 5.290 4.550 -0.001 0.000 0.324 85 Y C 1.255 177.144 175.900 -0.018 0.000 1.169 85 Y CA -0.397 57.687 58.100 -0.027 0.000 1.198 85 Y CB 0.989 39.387 38.460 -0.104 0.000 1.402 85 Y HN 1.008 nan 8.280 nan 0.000 0.577 86 G N 0.612 109.474 108.800 0.104 0.000 4.766 86 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.314 86 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.314 86 G C 0.045 174.646 174.900 -0.498 0.000 1.427 86 G CA 0.568 45.596 45.100 -0.120 0.000 1.024 86 G HN 1.460 nan 8.290 nan 0.000 0.754 87 S N -1.063 114.394 115.700 -0.406 0.000 2.615 87 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 87 S C 0.489 175.035 174.600 -0.089 0.000 1.161 87 S CA 0.357 58.264 58.200 -0.489 0.000 0.817 87 S CB 1.694 64.729 63.200 -0.275 0.000 1.131 87 S HN 0.644 nan 8.310 nan 0.000 0.467 88 K N 0.289 120.677 120.400 -0.021 0.000 2.148 88 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 88 K C 0.869 177.477 176.600 0.014 0.000 1.050 88 K CA 1.560 57.945 56.287 0.163 0.000 0.942 88 K CB -0.211 32.359 32.500 0.118 0.000 0.724 88 K HN 0.610 nan 8.250 nan 0.000 0.446 89 E N 0.584 120.764 120.200 -0.033 0.000 2.481 89 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 89 E C -0.046 176.517 176.600 -0.061 0.000 1.047 89 E CA 0.496 56.867 56.400 -0.048 0.000 0.867 89 E CB 0.257 29.932 29.700 -0.042 0.000 0.858 89 E HN 0.146 nan 8.360 nan 0.000 0.513 90 D N 0.489 120.847 120.400 -0.069 0.000 2.586 90 D HA 0.090 4.730 4.640 -0.000 0.000 0.254 90 D C -2.721 173.539 176.300 -0.067 0.000 1.248 90 D CA -1.789 52.174 54.000 -0.061 0.000 0.843 90 D CB 0.929 41.704 40.800 -0.043 0.000 1.332 90 D HN -0.125 nan 8.370 nan 0.000 0.523 91 P HA 0.139 nan 4.420 nan 0.000 0.274 91 P C -0.439 176.823 177.300 -0.063 0.000 1.291 91 P CA -0.054 62.895 63.100 -0.251 0.000 0.815 91 P CB 0.564 31.836 31.700 -0.714 0.000 0.897 92 Q N 1.819 121.640 119.800 0.035 0.000 2.322 92 Q HA 0.217 4.557 4.340 -0.000 0.000 0.256 92 Q C 0.525 176.560 176.000 0.058 0.000 0.960 92 Q CA -0.079 55.668 55.803 -0.092 0.000 0.934 92 Q CB 0.840 29.385 28.738 -0.322 0.000 1.200 92 Q HN 0.431 nan 8.270 nan 0.000 0.435 93 T N 0.211 114.849 114.554 0.141 0.000 3.264 93 T HA 0.346 4.696 4.350 -0.000 0.000 0.257 93 T C -0.204 174.706 174.700 0.351 0.000 0.976 93 T CA -0.384 61.881 62.100 0.275 0.000 0.908 93 T CB -0.638 68.382 68.868 0.254 0.000 1.082 93 T HN 0.406 nan 8.240 nan 0.000 0.567 94 F N -0.489 119.569 119.950 0.180 0.000 2.643 94 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 94 F C -1.235 174.507 175.800 -0.097 0.000 1.096 94 F CA -2.188 55.792 58.000 -0.034 0.000 0.953 94 F CB 1.023 39.876 39.000 -0.244 0.000 1.345 94 F HN 0.095 nan 8.300 nan 0.000 0.468 95 Y N -0.962 119.145 120.300 -0.321 0.000 2.698 95 Y HA 0.783 5.333 4.550 -0.000 0.000 0.332 95 Y C -2.083 173.363 175.900 -0.755 0.000 1.119 95 Y CA -2.692 54.987 58.100 -0.702 0.000 1.109 95 Y CB 0.756 38.779 38.460 -0.728 0.000 1.308 95 Y HN 0.598 nan 8.280 nan 0.000 0.499 96 Y N 0.800 120.715 120.300 -0.642 0.000 2.341 96 Y HA 0.706 5.255 4.550 -0.001 0.000 0.337 96 Y C 0.101 175.928 175.900 -0.122 0.000 1.014 96 Y CA -1.081 56.773 58.100 -0.410 0.000 1.111 96 Y CB 1.817 40.011 38.460 -0.445 0.000 1.194 96 Y HN 0.872 nan 8.280 nan 0.000 0.462 97 A N 3.706 126.599 122.820 0.123 0.000 2.309 97 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 97 A C -0.303 177.455 177.584 0.289 0.000 1.206 97 A CA -0.423 51.743 52.037 0.216 0.000 0.850 97 A CB -0.361 18.732 19.000 0.155 0.000 1.118 97 A HN 0.696 nan 8.150 nan 0.000 0.523 98 V N -0.733 119.359 119.914 0.297 0.000 3.074 98 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 98 V C 0.020 176.286 176.094 0.288 0.000 1.117 98 V CA -0.605 61.866 62.300 0.285 0.000 1.014 98 V CB 1.651 33.627 31.823 0.254 0.000 1.057 98 V HN 1.516 nan 8.190 nan 0.000 0.438 99 A N 1.857 124.820 122.820 0.238 0.000 2.285 99 A HA 0.800 5.119 4.320 -0.000 0.000 0.310 99 A C -0.578 177.041 177.584 0.058 0.000 1.266 99 A CA -0.561 51.554 52.037 0.130 0.000 0.832 99 A CB 0.856 19.986 19.000 0.216 0.000 1.163 99 A HN 1.148 nan 8.150 nan 0.000 0.499 100 V N 3.176 123.101 119.914 0.018 0.000 2.539 100 V HA 0.645 4.765 4.120 -0.000 0.000 0.292 100 V C 0.307 176.442 176.094 0.069 0.000 1.045 100 V CA -0.243 62.104 62.300 0.079 0.000 0.945 100 V CB 1.212 33.116 31.823 0.135 0.000 0.993 100 V HN 1.039 nan 8.190 nan 0.000 0.464 101 V N 1.169 121.146 119.914 0.105 0.000 3.159 101 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 101 V C -0.631 175.494 176.094 0.052 0.000 1.190 101 V CA -1.290 61.044 62.300 0.058 0.000 1.037 101 V CB 2.060 33.830 31.823 -0.087 0.000 1.060 101 V HN 0.705 nan 8.190 nan 0.000 0.437 102 K N 1.350 121.714 120.400 -0.059 0.000 2.218 102 K HA 0.329 4.649 4.320 -0.000 0.000 0.276 102 K C -0.106 176.386 176.600 -0.180 0.000 1.022 102 K CA -0.487 55.665 56.287 -0.225 0.000 0.946 102 K CB 1.142 33.484 32.500 -0.264 0.000 1.000 102 K HN 0.717 nan 8.250 nan 0.000 0.468 103 K N 1.970 122.258 120.400 -0.188 0.000 2.485 103 K HA -0.116 4.203 4.320 -0.000 0.000 0.277 103 K C -0.661 175.865 176.600 -0.123 0.000 0.990 103 K CA 0.585 56.794 56.287 -0.130 0.000 0.994 103 K CB 0.225 32.662 32.500 -0.104 0.000 0.906 103 K HN 0.548 nan 8.250 nan 0.000 0.488 104 D N 1.580 121.912 120.400 -0.113 0.000 2.699 104 D HA -0.143 4.497 4.640 -0.000 0.000 0.239 104 D C 0.252 176.501 176.300 -0.085 0.000 1.136 104 D CA 1.508 55.453 54.000 -0.091 0.000 0.668 104 D CB -1.311 39.450 40.800 -0.065 0.000 1.060 104 D HN 0.566 nan 8.370 nan 0.000 0.429 105 S N -2.117 113.508 115.700 -0.125 0.000 2.540 105 S HA 0.468 4.938 4.470 -0.000 0.000 0.218 105 S C 1.741 176.326 174.600 -0.025 0.000 0.977 105 S CA 0.748 58.913 58.200 -0.058 0.000 0.918 105 S CB 1.298 64.483 63.200 -0.024 0.000 0.806 105 S HN 0.943 nan 8.310 nan 0.000 0.496 106 G N 2.268 111.002 108.800 -0.110 0.000 4.165 106 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.211 106 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.211 106 G C 0.058 174.920 174.900 -0.063 0.000 1.469 106 G CA -0.128 44.952 45.100 -0.033 0.000 0.964 106 G HN 0.940 nan 8.290 nan 0.000 0.613 107 F N 2.444 122.398 119.950 0.008 0.000 2.539 107 F HA 0.734 5.260 4.527 -0.001 0.000 0.340 107 F C 0.473 176.292 175.800 0.032 0.000 1.185 107 F CA -0.407 57.605 58.000 0.020 0.000 1.333 107 F CB 0.355 39.370 39.000 0.026 0.000 1.152 107 F HN 0.417 nan 8.300 nan 0.000 0.602 108 Q N 1.766 121.690 119.800 0.207 0.000 2.418 108 Q HA 0.294 4.634 4.340 -0.000 0.000 0.276 108 Q C 0.973 177.127 176.000 0.256 0.000 1.081 108 Q CA -0.991 54.891 55.803 0.132 0.000 0.864 108 Q CB 1.496 30.284 28.738 0.084 0.000 1.384 108 Q HN 0.953 nan 8.270 nan 0.000 0.467 109 M N 2.074 121.791 119.600 0.194 0.000 2.103 109 M HA -0.242 4.238 4.480 -0.000 0.000 0.255 109 M C 1.099 177.527 176.300 0.213 0.000 1.074 109 M CA 2.195 57.628 55.300 0.222 0.000 1.090 109 M CB -0.459 32.235 32.600 0.158 0.000 1.325 109 M HN 0.698 nan 8.290 nan 0.000 0.403 110 N N -0.357 118.437 118.700 0.157 0.000 2.421 110 N HA -0.068 4.671 4.740 -0.000 0.000 0.201 110 N C 0.174 175.766 175.510 0.137 0.000 1.198 110 N CA 0.433 53.563 53.050 0.133 0.000 0.838 110 N CB -0.386 38.153 38.487 0.086 0.000 1.011 110 N HN 0.651 nan 8.380 nan 0.000 0.463 111 Q N 0.003 119.904 119.800 0.169 0.000 2.135 111 Q HA 0.334 4.674 4.340 -0.000 0.000 0.231 111 Q C 1.055 177.097 176.000 0.069 0.000 0.817 111 Q CA -0.194 55.682 55.803 0.121 0.000 1.073 111 Q CB 0.669 29.501 28.738 0.157 0.000 1.176 111 Q HN 0.249 nan 8.270 nan 0.000 0.478 112 L N 0.218 121.521 121.223 0.134 0.000 2.376 112 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 112 L C 1.174 177.857 176.870 -0.312 0.000 1.133 112 L CA 0.442 55.335 54.840 0.088 0.000 0.816 112 L CB -0.073 42.237 42.059 0.419 0.000 0.933 112 L HN 0.225 nan 8.230 nan 0.000 0.449 113 R N 0.580 120.712 120.500 -0.614 0.000 2.486 113 R HA 0.053 4.393 4.340 -0.000 0.000 0.303 113 R C 1.057 176.973 176.300 -0.639 0.000 0.958 113 R CA 1.016 56.376 56.100 -1.233 0.000 1.077 113 R CB 0.027 29.877 30.300 -0.751 0.000 0.921 113 R HN 0.325 nan 8.270 nan 0.000 0.406 114 G N 3.004 111.453 108.800 -0.585 0.000 2.159 114 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.256 114 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.256 114 G C -0.342 174.462 174.900 -0.161 0.000 0.977 114 G CA 0.158 45.097 45.100 -0.268 0.000 0.652 114 G HN 0.509 nan 8.290 nan 0.000 0.531 115 K N 0.390 120.704 120.400 -0.142 0.000 2.106 115 K HA 0.530 4.850 4.320 -0.000 0.000 0.246 115 K C 0.398 177.043 176.600 0.075 0.000 0.987 115 K CA -0.556 55.651 56.287 -0.134 0.000 0.904 115 K CB 1.005 33.249 32.500 -0.427 0.000 1.071 115 K HN 0.322 nan 8.250 nan 0.000 0.453 116 K N 1.069 121.456 120.400 -0.022 0.000 2.227 116 K HA 0.200 4.519 4.320 -0.000 0.000 0.280 116 K C 0.011 176.533 176.600 -0.130 0.000 1.041 116 K CA -0.390 55.886 56.287 -0.019 0.000 0.905 116 K CB 0.976 33.459 32.500 -0.027 0.000 1.068 116 K HN 0.672 nan 8.250 nan 0.000 0.470 117 S N 0.960 116.503 115.700 -0.262 0.000 2.549 117 S HA 0.462 4.932 4.470 -0.000 0.000 0.297 117 S C -0.287 174.160 174.600 -0.257 0.000 1.115 117 S CA -0.914 57.033 58.200 -0.422 0.000 1.059 117 S CB 0.971 63.594 63.200 -0.961 0.000 1.046 117 S HN 0.595 nan 8.310 nan 0.000 0.506 118 c N 3.851 122.259 118.600 -0.319 0.000 2.301 118 c HA 0.596 5.166 4.570 -0.000 0.000 0.323 118 c C -0.010 173.992 174.090 -0.147 0.000 1.265 118 c CA -0.631 55.594 56.329 -0.174 0.000 1.503 118 c CB -0.817 41.578 42.510 -0.192 0.000 2.195 118 c HN 0.878 nan 8.230 nan 0.000 0.477 119 H N 1.219 120.379 119.070 0.151 0.000 2.573 119 H HA 0.265 4.821 4.556 -0.001 0.000 0.351 119 H C 1.063 176.460 175.328 0.116 0.000 1.163 119 H CA 0.000 56.183 56.048 0.224 0.000 1.205 119 H CB 1.963 31.901 29.762 0.292 0.000 1.605 119 H HN 0.702 nan 8.280 nan 0.000 0.525 120 T N 0.034 114.698 114.554 0.182 0.000 2.777 120 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 120 T C 0.992 175.599 174.700 -0.156 0.000 1.040 120 T CA 0.698 62.753 62.100 -0.076 0.000 1.141 120 T CB 0.119 68.847 68.868 -0.233 0.000 0.868 120 T HN 0.787 nan 8.240 nan 0.000 0.444 121 G N 0.505 109.297 108.800 -0.013 0.000 2.429 121 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 121 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 121 G C -1.543 173.300 174.900 -0.096 0.000 1.598 121 G CA -0.808 44.262 45.100 -0.050 0.000 0.863 121 G HN 0.555 nan 8.290 nan 0.000 0.614 122 L N 2.026 123.088 121.223 -0.268 0.000 2.513 122 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 122 L C 1.475 178.063 176.870 -0.469 0.000 1.187 122 L CA 2.556 56.962 54.840 -0.723 0.000 0.895 122 L CB 0.681 42.304 42.059 -0.727 0.000 1.147 122 L HN 2.279 nan 8.230 nan 0.000 0.483 123 G N 3.336 111.826 108.800 -0.516 0.000 2.258 123 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 123 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 123 G C 0.667 175.609 174.900 0.071 0.000 1.006 123 G CA 0.192 45.234 45.100 -0.097 0.000 0.620 123 G HN 0.693 nan 8.290 nan 0.000 0.511 124 R N 0.932 121.462 120.500 0.051 0.000 2.707 124 R HA 0.596 4.936 4.340 -0.000 0.000 0.270 124 R C 1.534 177.972 176.300 0.230 0.000 1.083 124 R CA 0.203 56.354 56.100 0.084 0.000 1.182 124 R CB 0.492 30.776 30.300 -0.027 0.000 1.084 124 R HN 0.191 nan 8.270 nan 0.000 0.528 125 S N 0.994 116.845 115.700 0.253 0.000 2.343 125 S HA -0.161 4.309 4.470 -0.000 0.000 0.212 125 S C 1.940 176.690 174.600 0.251 0.000 1.033 125 S CA 1.342 59.709 58.200 0.277 0.000 1.004 125 S CB -0.357 62.972 63.200 0.214 0.000 0.977 125 S HN 0.753 nan 8.310 nan 0.000 0.427 126 A N 0.970 123.981 122.820 0.318 0.000 1.969 126 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 126 A C 2.149 179.930 177.584 0.328 0.000 1.169 126 A CA 1.677 53.917 52.037 0.340 0.000 0.635 126 A CB -1.083 18.229 19.000 0.521 0.000 0.810 126 A HN 0.548 nan 8.150 nan 0.000 0.445 127 G N -3.215 105.773 108.800 0.313 0.000 2.683 127 G HA2 0.099 4.059 3.960 -0.000 0.000 0.213 127 G HA3 0.099 4.059 3.960 -0.000 0.000 0.213 127 G C 1.070 176.265 174.900 0.493 0.000 1.142 127 G CA 0.803 46.124 45.100 0.369 0.000 0.793 127 G HN 0.618 nan 8.290 nan 0.000 0.534 128 W N -0.432 120.940 121.300 0.120 0.000 5.120 128 W HA 0.041 4.700 4.660 -0.001 0.000 0.169 128 W C 1.234 177.753 176.519 -0.000 0.000 3.038 128 W CA 0.178 57.551 57.345 0.046 0.000 1.923 128 W CB -0.491 28.971 29.460 0.003 0.000 1.318 128 W HN 0.042 nan 8.180 nan 0.000 0.926 129 N N 1.750 120.596 118.700 0.243 0.000 2.091 129 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 129 N C 1.493 176.988 175.510 -0.025 0.000 1.021 129 N CA 2.520 55.628 53.050 0.096 0.000 0.862 129 N CB -0.652 37.950 38.487 0.192 0.000 1.018 129 N HN 0.140 nan 8.380 nan 0.000 0.429 130 I N 0.735 121.322 120.570 0.028 0.000 2.206 130 I HA -0.074 4.096 4.170 -0.000 0.000 0.239 130 I C -0.653 175.407 176.117 -0.096 0.000 1.078 130 I CA 0.920 62.223 61.300 0.006 0.000 1.367 130 I CB -2.302 35.737 38.000 0.066 0.000 1.078 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 P HA -0.137 nan 4.420 nan 0.000 0.213 131 P C 2.022 179.098 177.300 -0.373 0.000 1.170 131 P CA 1.433 64.313 63.100 -0.368 0.000 0.902 131 P CB -0.067 31.051 31.700 -0.970 0.000 0.789 132 I N -0.514 119.751 120.570 -0.507 0.000 2.208 132 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 132 I C 2.477 178.406 176.117 -0.313 0.000 1.097 132 I CA 2.069 63.045 61.300 -0.540 0.000 1.363 132 I CB -2.335 35.059 38.000 -1.009 0.000 1.051 132 I HN 0.034 nan 8.210 nan 0.000 0.413 133 G N 1.220 109.868 108.800 -0.254 0.000 2.469 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 133 G C 1.636 176.475 174.900 -0.102 0.000 1.150 133 G CA 0.275 45.279 45.100 -0.161 0.000 0.763 133 G HN 0.238 nan 8.290 nan 0.000 0.561 134 L N -0.468 120.690 121.223 -0.108 0.000 2.313 134 L HA 0.157 4.496 4.340 -0.000 0.000 0.214 134 L C 2.439 179.257 176.870 -0.087 0.000 1.119 134 L CA 0.838 55.637 54.840 -0.068 0.000 0.809 134 L CB -0.379 41.657 42.059 -0.038 0.000 0.933 134 L HN 0.168 nan 8.230 nan 0.000 0.449 135 L N -2.539 118.587 121.223 -0.161 0.000 2.408 135 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 135 L C 2.117 178.824 176.870 -0.271 0.000 1.081 135 L CA 0.653 55.331 54.840 -0.271 0.000 0.840 135 L CB -1.159 40.618 42.059 -0.470 0.000 1.002 135 L HN 0.118 nan 8.230 nan 0.000 0.468 136 Y N 0.113 120.232 120.300 -0.303 0.000 2.144 136 Y HA -0.417 4.133 4.550 -0.000 0.000 0.277 136 Y C 2.465 178.250 175.900 -0.191 0.000 1.229 136 Y CA 2.247 60.198 58.100 -0.248 0.000 1.144 136 Y CB -0.311 38.036 38.460 -0.189 0.000 0.953 136 Y HN 0.212 nan 8.280 nan 0.000 0.515 137 c N 0.327 118.886 118.600 -0.069 0.000 2.618 137 c HA 0.078 4.648 4.570 -0.000 0.000 0.264 137 c C 0.802 174.818 174.090 -0.124 0.000 1.334 137 c CA 0.729 57.011 56.329 -0.078 0.000 1.731 137 c CB -1.414 41.120 42.510 0.040 0.000 1.852 137 c HN 0.742 nan 8.230 nan 0.000 0.566 138 D N -0.462 119.845 120.400 -0.156 0.000 2.804 138 D HA 0.282 4.921 4.640 -0.000 0.000 0.308 138 D C -0.065 176.124 176.300 -0.185 0.000 1.371 138 D CA -0.143 53.784 54.000 -0.122 0.000 0.823 138 D CB -0.241 40.531 40.800 -0.047 0.000 1.126 138 D HN 0.236 nan 8.370 nan 0.000 0.467 139 L N 0.627 121.661 121.223 -0.314 0.000 2.439 139 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 139 L C -1.848 174.924 176.870 -0.162 0.000 1.153 139 L CA -1.943 52.713 54.840 -0.306 0.000 0.808 139 L CB 0.614 42.413 42.059 -0.432 0.000 1.126 139 L HN 0.031 nan 8.230 nan 0.000 0.460 140 P HA 0.149 nan 4.420 nan 0.000 0.279 140 P C -1.185 176.065 177.300 -0.083 0.000 1.239 140 P CA -0.507 62.564 63.100 -0.048 0.000 0.789 140 P CB 0.686 32.388 31.700 0.004 0.000 0.933 141 E N 3.251 123.408 120.200 -0.073 0.000 2.354 141 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 141 E C -1.604 174.979 176.600 -0.028 0.000 1.036 141 E CA -1.483 54.879 56.400 -0.065 0.000 0.876 141 E CB -0.247 29.421 29.700 -0.052 0.000 1.009 141 E HN 0.456 nan 8.360 nan 0.000 0.416 142 P HA 0.158 nan 4.420 nan 0.000 0.280 142 P C -0.174 177.100 177.300 -0.043 0.000 1.244 142 P CA -0.268 62.819 63.100 -0.021 0.000 0.784 142 P CB 0.966 32.672 31.700 0.010 0.000 0.913 143 R N 1.086 121.535 120.500 -0.085 0.000 2.299 143 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 143 R C 0.732 177.033 176.300 0.001 0.000 0.971 143 R CA 0.389 56.401 56.100 -0.147 0.000 1.030 143 R CB 0.197 30.243 30.300 -0.423 0.000 0.932 143 R HN 0.440 nan 8.270 nan 0.000 0.477 144 K N 1.865 122.289 120.400 0.040 0.000 2.323 144 K HA 0.292 4.612 4.320 -0.000 0.000 0.259 144 K C -2.364 174.284 176.600 0.080 0.000 0.947 144 K CA -2.068 54.265 56.287 0.077 0.000 0.819 144 K CB 1.634 34.185 32.500 0.085 0.000 1.109 144 K HN -0.185 nan 8.250 nan 0.000 0.429 145 P HA 0.034 nan 4.420 nan 0.000 0.276 145 P C 0.450 177.775 177.300 0.041 0.000 1.244 145 P CA -0.598 62.558 63.100 0.093 0.000 0.801 145 P CB 0.822 32.610 31.700 0.147 0.000 1.006 146 L N 1.688 122.940 121.223 0.049 0.000 2.017 146 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 146 L C 2.130 178.991 176.870 -0.015 0.000 1.073 146 L CA 2.077 56.963 54.840 0.077 0.000 0.745 146 L CB -1.217 40.951 42.059 0.182 0.000 0.894 146 L HN 0.330 nan 8.230 nan 0.000 0.432 147 E N -0.288 119.779 120.200 -0.222 0.000 2.130 147 E HA -0.293 4.056 4.350 -0.000 0.000 0.196 147 E C 2.206 178.574 176.600 -0.386 0.000 0.998 147 E CA 1.748 57.855 56.400 -0.488 0.000 0.806 147 E CB -0.247 28.580 29.700 -1.455 0.000 0.738 147 E HN 0.455 nan 8.360 nan 0.000 0.459 148 K N -0.010 120.217 120.400 -0.289 0.000 2.057 148 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 148 K C 2.057 178.705 176.600 0.080 0.000 1.050 148 K CA 1.177 57.517 56.287 0.087 0.000 0.935 148 K CB -0.108 32.527 32.500 0.225 0.000 0.715 148 K HN 0.156 nan 8.250 nan 0.000 0.439 149 A N 0.463 123.299 122.820 0.027 0.000 1.898 149 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 149 A C 2.196 179.798 177.584 0.031 0.000 1.181 149 A CA 1.386 53.426 52.037 0.005 0.000 0.620 149 A CB -0.514 18.441 19.000 -0.076 0.000 0.819 149 A HN 0.159 nan 8.150 nan 0.000 0.442 150 V N -0.068 119.875 119.914 0.048 0.000 2.261 150 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 150 V C 3.077 179.359 176.094 0.314 0.000 1.047 150 V CA 1.952 64.335 62.300 0.138 0.000 1.015 150 V CB -1.275 30.645 31.823 0.161 0.000 0.642 150 V HN 0.599 nan 8.190 nan 0.000 0.446 151 A N 0.469 123.444 122.820 0.259 0.000 1.940 151 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 151 A C 1.955 179.685 177.584 0.243 0.000 1.176 151 A CA 2.215 54.420 52.037 0.279 0.000 0.631 151 A CB -0.669 18.478 19.000 0.246 0.000 0.814 151 A HN 0.615 nan 8.150 nan 0.000 0.446 152 N N -1.578 117.236 118.700 0.190 0.000 2.409 152 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 152 N C 1.191 176.774 175.510 0.121 0.000 1.032 152 N CA 0.878 54.011 53.050 0.139 0.000 0.898 152 N CB -0.460 38.089 38.487 0.104 0.000 0.971 152 N HN 0.594 nan 8.380 nan 0.000 0.441 153 F N 0.433 120.364 119.950 -0.032 0.000 2.118 153 F HA 0.160 4.687 4.527 -0.000 0.000 0.293 153 F C 0.407 176.078 175.800 -0.215 0.000 1.102 153 F CA 0.517 58.405 58.000 -0.186 0.000 1.247 153 F CB -0.105 38.687 39.000 -0.346 0.000 1.017 153 F HN -0.251 nan 8.300 nan 0.000 0.475 154 F N 0.425 120.445 119.950 0.117 0.000 2.375 154 F HA 0.199 4.725 4.527 -0.001 0.000 0.313 154 F C 1.354 177.145 175.800 -0.015 0.000 1.176 154 F CA -0.284 57.719 58.000 0.005 0.000 1.142 154 F CB 0.433 39.544 39.000 0.185 0.000 1.275 154 F HN -0.115 nan 8.300 nan 0.000 0.544 155 S N 0.506 116.309 115.700 0.172 0.000 2.945 155 S HA 0.563 5.033 4.470 -0.000 0.000 0.227 155 S C 0.046 174.717 174.600 0.119 0.000 1.353 155 S CA -0.020 58.237 58.200 0.094 0.000 1.236 155 S CB -0.892 62.322 63.200 0.022 0.000 1.069 155 S HN 1.389 nan 8.310 nan 0.000 0.509 156 G N 0.780 109.687 108.800 0.178 0.000 2.712 156 G HA2 0.261 4.220 3.960 -0.000 0.000 0.686 156 G HA3 0.261 4.220 3.960 -0.000 0.000 0.686 156 G C -0.504 174.477 174.900 0.136 0.000 1.181 156 G CA -0.493 44.698 45.100 0.152 0.000 0.762 156 G HN 1.705 nan 8.290 nan 0.000 0.641 157 S N -1.211 114.573 115.700 0.140 0.000 2.727 157 S HA 0.759 5.229 4.470 -0.000 0.000 0.278 157 S C -0.763 173.934 174.600 0.162 0.000 1.186 157 S CA -0.284 57.986 58.200 0.117 0.000 0.836 157 S CB 1.859 65.134 63.200 0.126 0.000 1.186 157 S HN 2.302 nan 8.310 nan 0.000 0.499 158 c N 1.630 120.352 118.600 0.204 0.000 2.321 158 c HA 0.842 5.411 4.570 -0.000 0.000 0.323 158 c C 0.100 174.362 174.090 0.287 0.000 1.191 158 c CA 0.175 56.639 56.329 0.226 0.000 1.455 158 c CB -0.621 42.019 42.510 0.216 0.000 2.083 158 c HN 1.103 nan 8.230 nan 0.000 0.442 159 A N 8.022 130.958 122.820 0.193 0.000 2.786 159 A HA 0.624 4.944 4.320 -0.000 0.000 0.346 159 A C -2.684 174.944 177.584 0.073 0.000 1.265 159 A CA -1.184 50.905 52.037 0.087 0.000 0.858 159 A CB -0.013 18.944 19.000 -0.071 0.000 1.118 159 A HN 0.714 nan 8.150 nan 0.000 0.482 160 P HA 0.178 nan 4.420 nan 0.000 0.263 160 P C 0.511 177.902 177.300 0.152 0.000 1.175 160 P CA 0.492 63.721 63.100 0.214 0.000 0.761 160 P CB 0.211 32.126 31.700 0.358 0.000 0.794 161 c N 0.933 119.625 118.600 0.154 0.000 5.731 161 c HA -0.113 4.456 4.570 -0.000 0.000 0.226 161 c C 1.263 175.382 174.090 0.050 0.000 1.398 161 c CA 0.240 56.646 56.329 0.129 0.000 1.253 161 c CB -2.395 40.251 42.510 0.228 0.000 2.267 161 c HN 0.791 nan 8.230 nan 0.000 0.620 162 A N 0.746 123.571 122.820 0.008 0.000 2.386 162 A HA 0.458 4.778 4.320 -0.000 0.000 0.246 162 A C 0.160 177.807 177.584 0.105 0.000 1.089 162 A CA 0.852 52.899 52.037 0.015 0.000 0.790 162 A CB 0.143 19.128 19.000 -0.026 0.000 1.042 162 A HN 0.491 nan 8.150 nan 0.000 0.497 163 D N 0.929 121.445 120.400 0.193 0.000 2.352 163 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 163 D C 1.388 177.761 176.300 0.122 0.000 1.224 163 D CA 0.747 54.828 54.000 0.136 0.000 0.879 163 D CB 0.751 41.613 40.800 0.103 0.000 1.057 163 D HN 0.469 nan 8.370 nan 0.000 0.491 164 G N 2.575 111.421 108.800 0.076 0.000 2.418 164 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 164 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 164 G C 1.402 176.308 174.900 0.010 0.000 1.158 164 G CA 1.365 46.505 45.100 0.065 0.000 0.771 164 G HN 0.589 nan 8.290 nan 0.000 0.545 165 T N -2.607 111.928 114.554 -0.032 0.000 3.098 165 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 165 T C 1.516 176.123 174.700 -0.155 0.000 1.145 165 T CA 1.579 63.638 62.100 -0.068 0.000 1.092 165 T CB 0.114 68.946 68.868 -0.059 0.000 0.908 165 T HN 0.120 nan 8.240 nan 0.000 0.526 166 D N 0.038 120.267 120.400 -0.284 0.000 2.514 166 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 166 D C -0.418 175.376 176.300 -0.844 0.000 1.036 166 D CA 0.177 53.782 54.000 -0.658 0.000 0.911 166 D CB 0.394 40.583 40.800 -1.019 0.000 1.145 166 D HN 0.507 nan 8.370 nan 0.000 0.495 167 F N -0.047 119.931 119.950 0.046 0.000 2.622 167 F HA 0.371 4.897 4.527 -0.000 0.000 0.338 167 F C -1.932 173.909 175.800 0.069 0.000 1.334 167 F CA -1.876 56.163 58.000 0.064 0.000 1.179 167 F CB 1.585 40.632 39.000 0.079 0.000 1.471 167 F HN -0.210 nan 8.300 nan 0.000 0.576 168 P HA -0.215 nan 4.420 nan 0.000 0.219 168 P C 1.657 179.042 177.300 0.142 0.000 1.146 168 P CA 1.333 64.500 63.100 0.112 0.000 0.808 168 P CB 0.265 32.006 31.700 0.070 0.000 0.779 169 Q N -0.779 119.122 119.800 0.169 0.000 2.369 169 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 169 Q C 1.618 177.731 176.000 0.189 0.000 0.963 169 Q CA 0.575 56.478 55.803 0.166 0.000 0.894 169 Q CB -0.501 28.339 28.738 0.170 0.000 0.965 169 Q HN 0.254 nan 8.270 nan 0.000 0.475 170 L N -0.802 120.548 121.223 0.212 0.000 2.599 170 L HA -0.005 4.335 4.340 -0.000 0.000 0.230 170 L C 0.612 177.585 176.870 0.171 0.000 1.141 170 L CA -0.068 54.892 54.840 0.201 0.000 0.877 170 L CB 0.375 42.550 42.059 0.192 0.000 1.009 170 L HN 0.333 nan 8.230 nan 0.000 0.447 171 c N -1.621 117.074 118.600 0.158 0.000 3.098 171 c HA 0.110 4.680 4.570 -0.000 0.000 0.265 171 c C 2.018 176.187 174.090 0.132 0.000 1.572 171 c CA -0.651 55.764 56.329 0.143 0.000 1.788 171 c CB -0.229 42.355 42.510 0.124 0.000 2.982 171 c HN 0.482 nan 8.230 nan 0.000 0.532 172 Q N 0.778 120.657 119.800 0.131 0.000 2.079 172 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 172 Q C 1.564 177.636 176.000 0.121 0.000 0.974 172 Q CA 1.453 57.324 55.803 0.113 0.000 0.840 172 Q CB 0.107 28.908 28.738 0.105 0.000 0.898 172 Q HN 0.485 nan 8.270 nan 0.000 0.430 173 L N -0.373 120.934 121.223 0.139 0.000 2.492 173 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 173 L C 0.686 177.725 176.870 0.281 0.000 1.132 173 L CA 0.412 55.355 54.840 0.171 0.000 0.850 173 L CB 0.168 42.286 42.059 0.099 0.000 0.966 173 L HN 0.456 nan 8.230 nan 0.000 0.454 174 c N -3.532 115.205 118.600 0.227 0.000 3.430 174 c HA 0.494 5.063 4.570 -0.000 0.000 0.268 174 c C -2.679 171.493 174.090 0.136 0.000 1.101 174 c CA -2.261 54.193 56.329 0.208 0.000 1.286 174 c CB -0.187 42.490 42.510 0.278 0.000 1.795 174 c HN 0.018 nan 8.230 nan 0.000 0.569 175 P HA 0.281 nan 4.420 nan 0.000 0.261 175 P C 1.308 178.648 177.300 0.067 0.000 1.173 175 P CA 2.794 65.941 63.100 0.078 0.000 0.760 175 P CB 0.258 31.993 31.700 0.058 0.000 0.783 176 G N 2.502 111.342 108.800 0.066 0.000 2.217 176 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 176 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 176 G C 0.405 175.348 174.900 0.071 0.000 0.990 176 G CA -0.247 44.886 45.100 0.055 0.000 0.627 176 G HN 0.692 nan 8.290 nan 0.000 0.522 177 c N 1.171 119.830 118.600 0.098 0.000 3.200 177 c HA 0.076 4.645 4.570 -0.000 0.000 0.263 177 c C 1.791 175.949 174.090 0.114 0.000 1.345 177 c CA 0.563 56.965 56.329 0.121 0.000 2.274 177 c CB -2.032 40.544 42.510 0.112 0.000 1.459 177 c HN 1.791 nan 8.230 nan 0.000 0.501 178 G N 0.450 109.313 108.800 0.105 0.000 2.441 178 G HA2 0.311 4.271 3.960 -0.000 0.000 0.243 178 G HA3 0.311 4.271 3.960 -0.000 0.000 0.243 178 G C 0.427 175.377 174.900 0.083 0.000 1.281 178 G CA 0.248 45.384 45.100 0.060 0.000 0.854 178 G HN 1.004 nan 8.290 nan 0.000 0.560 179 c N 3.098 121.704 118.600 0.009 0.000 2.361 179 c HA 0.715 5.284 4.570 -0.000 0.000 0.336 179 c C 0.805 174.680 174.090 -0.358 0.000 1.406 179 c CA 0.003 56.350 56.329 0.031 0.000 1.763 179 c CB -2.729 39.849 42.510 0.113 0.000 2.761 179 c HN 1.007 nan 8.230 nan 0.000 0.566 180 S N -1.261 113.933 115.700 -0.843 0.000 2.643 180 S HA 0.250 4.720 4.470 -0.000 0.000 0.266 180 S C 0.567 174.634 174.600 -0.887 0.000 1.130 180 S CA 0.403 57.985 58.200 -1.030 0.000 0.817 180 S CB 0.474 63.439 63.200 -0.392 0.000 1.107 180 S HN 0.503 nan 8.310 nan 0.000 0.471 181 T N -0.251 114.045 114.554 -0.429 0.000 3.051 181 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 181 T C 1.642 176.401 174.700 0.099 0.000 1.127 181 T CA 0.974 63.092 62.100 0.030 0.000 1.107 181 T CB -0.654 68.377 68.868 0.273 0.000 0.898 181 T HN 0.423 nan 8.240 nan 0.000 0.517 182 L N 1.783 122.994 121.223 -0.021 0.000 2.127 182 L HA 0.101 4.440 4.340 -0.000 0.000 0.211 182 L C 1.258 178.134 176.870 0.010 0.000 1.089 182 L CA 0.973 55.809 54.840 -0.006 0.000 0.757 182 L CB -1.393 40.622 42.059 -0.073 0.000 0.899 182 L HN 0.403 nan 8.230 nan 0.000 0.434 183 N N 0.464 119.164 118.700 0.001 0.000 2.405 183 N HA -0.037 4.703 4.740 -0.000 0.000 0.260 183 N C 1.101 176.676 175.510 0.107 0.000 1.152 183 N CA 0.133 53.216 53.050 0.054 0.000 0.948 183 N CB 0.738 39.292 38.487 0.112 0.000 1.111 183 N HN 0.404 nan 8.380 nan 0.000 0.485 184 Q N 3.110 122.894 119.800 -0.027 0.000 2.364 184 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 184 Q C -0.136 175.905 176.000 0.068 0.000 0.970 184 Q CA 1.318 57.090 55.803 -0.052 0.000 0.888 184 Q CB -0.129 28.471 28.738 -0.230 0.000 0.951 184 Q HN 0.606 nan 8.270 nan 0.000 0.469 185 Y N -0.255 120.149 120.300 0.173 0.000 2.524 185 Y HA 0.280 4.830 4.550 -0.001 0.000 0.266 185 Y C -0.146 175.871 175.900 0.196 0.000 1.180 185 Y CA -1.974 56.220 58.100 0.157 0.000 1.244 185 Y CB -0.229 38.303 38.460 0.120 0.000 1.125 185 Y HN 0.151 nan 8.280 nan 0.000 0.524 186 F N 0.891 120.970 119.950 0.215 0.000 2.418 186 F HA 0.536 5.063 4.527 -0.000 0.000 0.341 186 F C 1.058 176.948 175.800 0.149 0.000 1.120 186 F CA 0.666 58.764 58.000 0.162 0.000 1.232 186 F CB 0.420 39.498 39.000 0.129 0.000 1.175 186 F HN 0.297 nan 8.300 nan 0.000 0.569 187 G N 4.270 112.499 108.800 -0.952 0.000 2.750 187 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.228 187 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.228 187 G C -0.131 174.646 174.900 -0.206 0.000 1.367 187 G CA 0.181 44.872 45.100 -0.681 0.000 0.871 187 G HN 0.803 nan 8.290 nan 0.000 0.560 188 Y N 0.957 121.231 120.300 -0.043 0.000 2.133 188 Y HA -0.039 4.511 4.550 -0.001 0.000 0.287 188 Y C 3.433 179.374 175.900 0.070 0.000 1.134 188 Y CA 2.769 60.879 58.100 0.018 0.000 1.133 188 Y CB -0.720 37.729 38.460 -0.019 0.000 0.987 188 Y HN 0.831 nan 8.280 nan 0.000 0.502 189 S N -0.441 115.409 115.700 0.250 0.000 2.428 189 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 189 S C 2.282 177.044 174.600 0.270 0.000 1.014 189 S CA 0.997 59.334 58.200 0.228 0.000 0.957 189 S CB -0.971 62.331 63.200 0.168 0.000 0.784 189 S HN 0.432 nan 8.310 nan 0.000 0.499 190 G N 1.286 110.229 108.800 0.239 0.000 2.404 190 G HA2 0.111 4.071 3.960 -0.000 0.000 0.215 190 G HA3 0.111 4.071 3.960 -0.000 0.000 0.215 190 G C 1.722 176.784 174.900 0.270 0.000 1.174 190 G CA 0.671 45.946 45.100 0.292 0.000 0.780 190 G HN 0.783 nan 8.290 nan 0.000 0.537 191 A N 0.151 123.081 122.820 0.183 0.000 1.972 191 A HA 0.093 4.412 4.320 -0.000 0.000 0.219 191 A C 2.132 179.768 177.584 0.087 0.000 1.169 191 A CA 1.477 53.579 52.037 0.109 0.000 0.635 191 A CB -0.481 18.587 19.000 0.114 0.000 0.810 191 A HN 0.383 nan 8.150 nan 0.000 0.446 192 F N 0.562 120.526 119.950 0.023 0.000 2.146 192 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 192 F C 2.097 177.890 175.800 -0.012 0.000 1.096 192 F CA 2.001 59.990 58.000 -0.019 0.000 1.275 192 F CB -0.250 38.729 39.000 -0.034 0.000 1.008 192 F HN 0.178 nan 8.300 nan 0.000 0.480 193 K N -0.389 120.014 120.400 0.005 0.000 2.103 193 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 193 K C 2.465 178.963 176.600 -0.169 0.000 1.048 193 K CA 1.507 57.785 56.287 -0.015 0.000 0.930 193 K CB -0.785 31.877 32.500 0.271 0.000 0.716 193 K HN 0.485 nan 8.250 nan 0.000 0.444 194 c N 0.668 119.005 118.600 -0.439 0.000 2.403 194 c HA -0.129 4.440 4.570 -0.000 0.000 0.277 194 c C 2.465 176.270 174.090 -0.475 0.000 1.248 194 c CA 1.022 56.782 56.329 -0.947 0.000 1.762 194 c CB -0.885 41.094 42.510 -0.885 0.000 2.014 194 c HN 0.629 nan 8.230 nan 0.000 0.486 195 L N 1.478 122.486 121.223 -0.358 0.000 2.068 195 L HA 0.030 4.370 4.340 -0.000 0.000 0.204 195 L C 2.580 179.304 176.870 -0.243 0.000 1.076 195 L CA 2.357 57.040 54.840 -0.261 0.000 0.753 195 L CB -1.141 40.803 42.059 -0.193 0.000 0.910 195 L HN 0.371 nan 8.230 nan 0.000 0.439 196 K N -0.557 119.600 120.400 -0.406 0.000 2.063 196 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 196 K C 1.481 178.011 176.600 -0.116 0.000 1.048 196 K CA 2.002 58.133 56.287 -0.259 0.000 0.928 196 K CB -0.291 31.954 32.500 -0.426 0.000 0.713 196 K HN 0.386 nan 8.250 nan 0.000 0.442 197 D N -0.593 119.744 120.400 -0.105 0.000 2.350 197 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 197 D C 1.044 177.323 176.300 -0.036 0.000 0.968 197 D CA 1.263 55.249 54.000 -0.023 0.000 0.894 197 D CB 0.058 40.898 40.800 0.067 0.000 0.909 197 D HN 0.600 nan 8.370 nan 0.000 0.520 198 G N 0.077 108.830 108.800 -0.078 0.000 2.143 198 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 198 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 198 G C 1.222 176.087 174.900 -0.058 0.000 0.981 198 G CA 0.735 45.797 45.100 -0.064 0.000 0.665 198 G HN 0.511 nan 8.290 nan 0.000 0.528 199 A N -0.477 122.288 122.820 -0.092 0.000 1.873 199 A HA 0.543 4.862 4.320 -0.000 0.000 0.215 199 A C 1.753 179.277 177.584 -0.100 0.000 1.186 199 A CA 2.266 54.252 52.037 -0.085 0.000 0.616 199 A CB -0.188 18.721 19.000 -0.151 0.000 0.823 199 A HN 1.919 nan 8.150 nan 0.000 0.442 200 G N -2.113 106.597 108.800 -0.150 0.000 2.537 200 G HA2 0.467 4.427 3.960 -0.000 0.000 0.308 200 G HA3 0.467 4.427 3.960 -0.000 0.000 0.308 200 G C -0.540 174.303 174.900 -0.095 0.000 1.237 200 G CA -0.075 44.946 45.100 -0.130 0.000 0.968 200 G HN 0.045 nan 8.290 nan 0.000 0.481 201 D N -1.139 119.218 120.400 -0.072 0.000 2.327 201 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 201 D C 0.409 176.772 176.300 0.105 0.000 0.989 201 D CA 0.740 54.758 54.000 0.031 0.000 0.873 201 D CB 1.482 42.262 40.800 -0.034 0.000 0.955 201 D HN 0.139 nan 8.370 nan 0.000 0.515 202 V N 0.040 119.917 119.914 -0.062 0.000 2.932 202 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 202 V C -1.843 174.017 176.094 -0.390 0.000 1.147 202 V CA -0.774 61.425 62.300 -0.168 0.000 0.951 202 V CB 2.087 33.801 31.823 -0.183 0.000 1.031 202 V HN 0.030 nan 8.190 nan 0.000 0.426 203 A N 5.778 128.382 122.820 -0.361 0.000 2.319 203 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 203 A C -1.236 176.174 177.584 -0.291 0.000 1.152 203 A CA -0.360 51.505 52.037 -0.285 0.000 0.783 203 A CB 0.748 19.724 19.000 -0.040 0.000 1.184 203 A HN 0.742 nan 8.150 nan 0.000 0.474 204 F N 3.076 123.025 119.950 -0.002 0.000 2.368 204 F HA 0.471 4.998 4.527 -0.000 0.000 0.362 204 F C 0.696 176.594 175.800 0.163 0.000 1.137 204 F CA -0.103 57.942 58.000 0.076 0.000 1.161 204 F CB 1.064 40.087 39.000 0.038 0.000 1.265 204 F HN 0.511 nan 8.300 nan 0.000 0.530 205 V N -0.497 119.626 119.914 0.349 0.000 3.103 205 V HA 0.564 4.684 4.120 -0.000 0.000 0.311 205 V C -0.439 175.873 176.094 0.363 0.000 1.322 205 V CA -1.305 61.238 62.300 0.404 0.000 1.063 205 V CB 1.507 33.523 31.823 0.321 0.000 1.090 205 V HN 0.525 nan 8.190 nan 0.000 0.462 206 E N -0.179 120.173 120.200 0.253 0.000 2.374 206 E HA 0.189 4.539 4.350 -0.000 0.000 0.260 206 E C 1.038 177.671 176.600 0.055 0.000 1.101 206 E CA 0.330 56.756 56.400 0.043 0.000 0.907 206 E CB 0.813 30.108 29.700 -0.675 0.000 1.014 206 E HN 0.992 nan 8.360 nan 0.000 0.427 207 H N 0.605 119.597 119.070 -0.131 0.000 2.491 207 H HA -0.024 4.532 4.556 -0.000 0.000 0.290 207 H C 1.283 176.454 175.328 -0.261 0.000 1.050 207 H CA 0.967 56.864 56.048 -0.253 0.000 1.309 207 H CB 0.174 29.590 29.762 -0.578 0.000 1.392 207 H HN 0.367 nan 8.280 nan 0.000 0.554 208 S N -0.074 115.438 115.700 -0.314 0.000 2.524 208 S HA -0.019 4.451 4.470 -0.000 0.000 0.216 208 S C 1.745 176.224 174.600 -0.201 0.000 0.987 208 S CA 0.382 58.375 58.200 -0.345 0.000 0.909 208 S CB 0.018 62.916 63.200 -0.504 0.000 0.781 208 S HN 0.374 nan 8.310 nan 0.000 0.521 209 T N 3.361 117.751 114.554 -0.273 0.000 2.665 209 T HA -0.058 4.291 4.350 -0.000 0.000 0.268 209 T C 1.586 175.996 174.700 -0.483 0.000 1.035 209 T CA 1.629 63.539 62.100 -0.317 0.000 1.151 209 T CB -0.526 68.214 68.868 -0.212 0.000 0.862 209 T HN 0.461 nan 8.240 nan 0.000 0.438 210 I N 0.069 120.279 120.570 -0.600 0.000 2.208 210 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 210 I C 1.743 177.427 176.117 -0.723 0.000 1.097 210 I CA 1.607 62.314 61.300 -0.988 0.000 1.363 210 I CB -0.149 37.316 38.000 -0.893 0.000 1.051 210 I HN 0.173 nan 8.210 nan 0.000 0.413 211 F N 0.819 120.534 119.950 -0.392 0.000 2.293 211 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 211 F C 2.459 178.109 175.800 -0.251 0.000 1.086 211 F CA 0.842 58.676 58.000 -0.277 0.000 1.375 211 F CB -0.354 38.498 39.000 -0.246 0.000 1.045 211 F HN 0.079 nan 8.300 nan 0.000 0.516 212 E N -0.281 119.846 120.200 -0.122 0.000 2.285 212 E HA -0.027 4.322 4.350 -0.000 0.000 0.194 212 E C 0.882 177.404 176.600 -0.131 0.000 0.997 212 E CA 0.583 56.907 56.400 -0.126 0.000 0.845 212 E CB -0.208 29.402 29.700 -0.150 0.000 0.782 212 E HN 0.474 nan 8.360 nan 0.000 0.491 213 N N 0.003 118.572 118.700 -0.219 0.000 2.235 213 N HA 0.070 4.809 4.740 -0.000 0.000 0.231 213 N C -0.463 174.992 175.510 -0.091 0.000 1.177 213 N CA -0.008 52.956 53.050 -0.143 0.000 0.874 213 N CB 1.538 39.927 38.487 -0.162 0.000 1.097 213 N HN -0.030 nan 8.380 nan 0.000 0.518 214 L N 0.901 122.045 121.223 -0.132 0.000 2.673 214 L HA 0.287 4.627 4.340 -0.000 0.000 0.255 214 L C 0.771 177.596 176.870 -0.074 0.000 1.015 214 L CA -0.043 54.743 54.840 -0.090 0.000 0.930 214 L CB 0.546 42.501 42.059 -0.173 0.000 1.185 214 L HN -0.081 nan 8.230 nan 0.000 0.457 215 A N 3.504 126.308 122.820 -0.027 0.000 1.940 215 A HA -0.071 4.248 4.320 -0.000 0.000 0.219 215 A C 0.936 178.519 177.584 -0.000 0.000 1.176 215 A CA 1.277 53.308 52.037 -0.009 0.000 0.631 215 A CB -0.213 18.786 19.000 -0.002 0.000 0.814 215 A HN 0.718 nan 8.150 nan 0.000 0.446 216 N N -0.351 118.349 118.700 0.000 0.000 2.422 216 N HA 0.137 4.877 4.740 -0.000 0.000 0.266 216 N C 0.503 176.017 175.510 0.006 0.000 1.007 216 N CA -0.209 52.847 53.050 0.011 0.000 0.941 216 N CB 1.341 39.839 38.487 0.019 0.000 1.115 216 N HN 0.383 nan 8.380 nan 0.000 0.492 217 K N 2.738 123.147 120.400 0.014 0.000 2.286 217 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 217 K C 1.642 178.255 176.600 0.021 0.000 1.045 217 K CA 1.225 57.521 56.287 0.015 0.000 0.935 217 K CB 0.056 32.576 32.500 0.034 0.000 0.737 217 K HN 0.623 nan 8.250 nan 0.000 0.460 218 A N 1.988 124.823 122.820 0.025 0.000 1.841 218 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 218 A C 1.603 179.215 177.584 0.046 0.000 1.199 218 A CA 2.060 54.114 52.037 0.029 0.000 0.621 218 A CB -0.643 18.372 19.000 0.025 0.000 0.835 218 A HN 0.452 nan 8.150 nan 0.000 0.445 219 D N -1.045 119.393 120.400 0.063 0.000 2.348 219 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 219 D C 1.942 178.361 176.300 0.199 0.000 0.970 219 D CA 0.552 54.623 54.000 0.120 0.000 0.889 219 D CB -0.234 40.644 40.800 0.130 0.000 0.912 219 D HN 0.440 nan 8.370 nan 0.000 0.524 220 R N 0.444 121.005 120.500 0.102 0.000 2.161 220 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 220 R C 0.854 177.227 176.300 0.122 0.000 1.055 220 R CA 0.446 56.591 56.100 0.075 0.000 0.996 220 R CB 0.272 30.508 30.300 -0.105 0.000 0.901 220 R HN 0.001 nan 8.270 nan 0.000 0.456 221 D N 0.696 121.142 120.400 0.077 0.000 2.392 221 D HA -0.100 4.539 4.640 -0.000 0.000 0.228 221 D C 1.335 177.662 176.300 0.045 0.000 1.003 221 D CA 0.744 54.775 54.000 0.053 0.000 0.917 221 D CB 0.178 40.994 40.800 0.027 0.000 0.890 221 D HN 0.103 nan 8.370 nan 0.000 0.532 222 Q N -0.614 119.234 119.800 0.080 0.000 2.424 222 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 222 Q C -0.088 175.760 176.000 -0.253 0.000 0.933 222 Q CA 0.401 56.145 55.803 -0.098 0.000 0.929 222 Q CB 0.262 28.894 28.738 -0.177 0.000 1.037 222 Q HN 0.386 nan 8.270 nan 0.000 0.511 223 Y N 0.365 120.656 120.300 -0.014 0.000 2.562 223 Y HA 0.415 4.964 4.550 -0.000 0.000 0.343 223 Y C 0.499 176.386 175.900 -0.022 0.000 1.025 223 Y CA -1.300 56.794 58.100 -0.009 0.000 1.082 223 Y CB 1.332 39.814 38.460 0.036 0.000 1.264 223 Y HN -0.091 nan 8.280 nan 0.000 0.478 224 E N 0.705 120.986 120.200 0.136 0.000 2.456 224 E HA 0.726 5.075 4.350 -0.000 0.000 0.276 224 E C -1.925 174.718 176.600 0.071 0.000 0.981 224 E CA -1.119 55.323 56.400 0.070 0.000 0.814 224 E CB 2.154 31.860 29.700 0.010 0.000 1.382 224 E HN 0.469 nan 8.360 nan 0.000 0.459 225 L N 0.668 121.930 121.223 0.065 0.000 2.331 225 L HA 0.393 4.732 4.340 -0.000 0.000 0.275 225 L C -0.594 176.307 176.870 0.053 0.000 1.022 225 L CA -1.337 53.551 54.840 0.081 0.000 0.812 225 L CB 0.879 43.013 42.059 0.126 0.000 1.257 225 L HN 0.364 nan 8.230 nan 0.000 0.435 226 L N 2.063 123.326 121.223 0.067 0.000 2.313 226 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 226 L C -0.274 176.649 176.870 0.088 0.000 1.092 226 L CA 0.248 55.129 54.840 0.068 0.000 0.831 226 L CB 0.545 42.673 42.059 0.115 0.000 1.159 226 L HN 0.669 nan 8.230 nan 0.000 0.442 227 c N 3.922 122.556 118.600 0.057 0.000 2.466 227 c HA 0.217 4.787 4.570 -0.000 0.000 0.379 227 c C 2.222 176.337 174.090 0.042 0.000 1.251 227 c CA -0.925 55.430 56.329 0.044 0.000 2.263 227 c CB 0.839 43.361 42.510 0.019 0.000 2.511 227 c HN 0.828 nan 8.230 nan 0.000 0.573 228 L N 1.649 122.883 121.223 0.019 0.000 2.189 228 L HA -0.143 4.196 4.340 -0.000 0.000 0.214 228 L C 1.785 178.666 176.870 0.017 0.000 1.097 228 L CA 1.533 56.383 54.840 0.016 0.000 0.764 228 L CB -0.241 41.805 42.059 -0.023 0.000 0.900 228 L HN 0.820 nan 8.230 nan 0.000 0.436 229 D N -1.669 118.737 120.400 0.009 0.000 2.561 229 D HA -0.049 4.590 4.640 -0.000 0.000 0.232 229 D C -0.137 176.173 176.300 0.018 0.000 1.198 229 D CA -0.212 53.794 54.000 0.009 0.000 0.826 229 D CB -0.289 40.510 40.800 -0.002 0.000 0.992 229 D HN 0.156 nan 8.370 nan 0.000 0.490 230 N N 0.656 119.375 118.700 0.032 0.000 2.708 230 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 230 N C -0.226 175.297 175.510 0.021 0.000 1.097 230 N CA 1.551 54.623 53.050 0.038 0.000 0.710 230 N CB -1.898 36.613 38.487 0.040 0.000 1.032 230 N HN 0.686 nan 8.380 nan 0.000 0.551 231 T N -3.127 111.435 114.554 0.014 0.000 2.927 231 T HA 0.746 5.095 4.350 -0.000 0.000 0.286 231 T C 0.223 174.921 174.700 -0.004 0.000 1.040 231 T CA -0.936 61.164 62.100 0.001 0.000 1.010 231 T CB 2.541 71.408 68.868 -0.002 0.000 1.177 231 T HN 0.125 nan 8.240 nan 0.000 0.546 232 R N 0.209 120.699 120.500 -0.017 0.000 2.711 232 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 232 R C -0.662 175.633 176.300 -0.008 0.000 0.968 232 R CA -0.979 55.108 56.100 -0.021 0.000 0.924 232 R CB 2.001 32.267 30.300 -0.056 0.000 1.162 232 R HN 0.573 nan 8.270 nan 0.000 0.465 233 K N 1.714 122.119 120.400 0.008 0.000 2.477 233 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 233 K C -2.695 173.923 176.600 0.030 0.000 0.952 233 K CA -2.184 54.112 56.287 0.015 0.000 0.826 233 K CB 2.441 34.951 32.500 0.016 0.000 1.331 233 K HN 0.252 nan 8.250 nan 0.000 0.437 234 P HA -0.118 nan 4.420 nan 0.000 0.267 234 P C 0.945 178.291 177.300 0.076 0.000 1.201 234 P CA -0.180 62.946 63.100 0.043 0.000 0.775 234 P CB 0.468 32.187 31.700 0.032 0.000 0.854 235 V N -0.228 119.736 119.914 0.083 0.000 2.594 235 V HA -0.220 3.899 4.120 -0.000 0.000 0.253 235 V C 1.042 177.315 176.094 0.298 0.000 1.069 235 V CA 2.243 64.617 62.300 0.122 0.000 1.082 235 V CB -1.548 30.251 31.823 -0.039 0.000 0.680 235 V HN 0.487 nan 8.190 nan 0.000 0.469 236 D N 0.004 120.564 120.400 0.268 0.000 2.340 236 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 236 D C 1.292 177.579 176.300 -0.021 0.000 1.039 236 D CA 0.431 54.641 54.000 0.349 0.000 0.866 236 D CB -0.402 40.594 40.800 0.327 0.000 0.913 236 D HN 0.637 nan 8.370 nan 0.000 0.523 237 E N -0.210 119.974 120.200 -0.026 0.000 2.411 237 E HA 0.053 4.403 4.350 -0.000 0.000 0.204 237 E C 0.228 176.739 176.600 -0.147 0.000 1.059 237 E CA -0.409 55.897 56.400 -0.157 0.000 1.112 237 E CB -0.100 29.562 29.700 -0.063 0.000 1.168 237 E HN 0.521 nan 8.360 nan 0.000 0.445 238 Y N -0.344 119.980 120.300 0.040 0.000 2.333 238 Y HA -0.104 4.445 4.550 -0.001 0.000 0.290 238 Y C 1.671 177.532 175.900 -0.065 0.000 1.144 238 Y CA 0.627 58.748 58.100 0.036 0.000 1.228 238 Y CB -0.340 38.181 38.460 0.101 0.000 0.985 238 Y HN -0.124 nan 8.280 nan 0.000 0.542 239 K N 0.153 120.272 120.400 -0.468 0.000 2.209 239 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 239 K C 0.271 176.846 176.600 -0.041 0.000 1.048 239 K CA 1.452 57.516 56.287 -0.372 0.000 0.940 239 K CB -0.094 32.161 32.500 -0.409 0.000 0.729 239 K HN 0.393 nan 8.250 nan 0.000 0.451 240 D N -0.912 119.457 120.400 -0.052 0.000 2.463 240 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 240 D C -0.617 175.680 176.300 -0.005 0.000 1.174 240 D CA 0.169 54.159 54.000 -0.017 0.000 0.829 240 D CB 0.389 41.163 40.800 -0.042 0.000 0.993 240 D HN 0.028 nan 8.370 nan 0.000 0.497 241 c N 2.595 121.228 118.600 0.057 0.000 2.818 241 c HA 0.127 4.696 4.570 -0.000 0.000 0.319 241 c C -1.014 173.176 174.090 0.166 0.000 0.841 241 c CA -0.502 55.861 56.329 0.057 0.000 1.039 241 c CB -1.025 41.524 42.510 0.065 0.000 1.580 241 c HN 0.499 nan 8.230 nan 0.000 0.663 242 H N 0.682 119.808 119.070 0.092 0.000 2.949 242 H HA 0.610 5.165 4.556 -0.001 0.000 0.356 242 H C -0.414 174.995 175.328 0.135 0.000 1.212 242 H CA -0.791 55.346 56.048 0.149 0.000 1.136 242 H CB 0.922 30.813 29.762 0.215 0.000 1.869 242 H HN 0.161 nan 8.280 nan 0.000 0.556 243 L N 0.411 121.773 121.223 0.231 0.000 2.249 243 L HA 0.417 4.756 4.340 -0.000 0.000 0.207 243 L C 0.877 177.823 176.870 0.127 0.000 1.090 243 L CA 1.649 56.569 54.840 0.133 0.000 0.802 243 L CB -0.140 42.016 42.059 0.162 0.000 0.947 243 L HN 0.929 nan 8.230 nan 0.000 0.453 244 A N -1.658 121.325 122.820 0.272 0.000 2.522 244 A HA 0.478 4.797 4.320 -0.000 0.000 0.294 244 A C -1.387 176.296 177.584 0.165 0.000 1.001 244 A CA -0.739 51.425 52.037 0.211 0.000 0.642 244 A CB 0.531 19.566 19.000 0.058 0.000 1.326 244 A HN 0.002 nan 8.150 nan 0.000 0.435 245 Q N 0.372 120.163 119.800 -0.014 0.000 2.256 245 Q HA 0.550 4.890 4.340 -0.000 0.000 0.254 245 Q C -0.213 175.545 176.000 -0.403 0.000 0.916 245 Q CA -0.673 54.948 55.803 -0.304 0.000 0.932 245 Q CB 2.014 30.524 28.738 -0.380 0.000 1.207 245 Q HN 1.160 nan 8.270 nan 0.000 0.426 246 V N -0.181 119.381 119.914 -0.586 0.000 2.823 246 V HA 0.665 4.784 4.120 -0.000 0.000 0.312 246 V C -2.778 172.978 176.094 -0.564 0.000 1.072 246 V CA -3.146 58.725 62.300 -0.715 0.000 0.937 246 V CB 1.608 32.954 31.823 -0.796 0.000 1.013 246 V HN 0.556 nan 8.190 nan 0.000 0.430 247 P HA 0.230 nan 4.420 nan 0.000 0.269 247 P C 0.044 177.482 177.300 0.231 0.000 1.209 247 P CA 0.155 63.202 63.100 -0.089 0.000 0.776 247 P CB 0.451 32.052 31.700 -0.165 0.000 0.876 248 S N 1.892 117.874 115.700 0.470 0.000 2.573 248 S HA 0.075 4.544 4.470 -0.000 0.000 0.277 248 S C 0.157 175.229 174.600 0.787 0.000 1.346 248 S CA -0.390 58.294 58.200 0.807 0.000 1.034 248 S CB -0.329 63.289 63.200 0.696 0.000 0.879 248 S HN 0.418 nan 8.310 nan 0.000 0.528 249 H N 0.897 120.330 119.070 0.605 0.000 2.972 249 H HA 0.164 4.720 4.556 -0.001 0.000 0.343 249 H C 0.128 175.711 175.328 0.425 0.000 1.054 249 H CA 0.199 56.532 56.048 0.474 0.000 1.412 249 H CB 0.399 30.422 29.762 0.435 0.000 1.385 249 H HN 0.615 nan 8.280 nan 0.000 0.600 250 T N 2.372 117.192 114.554 0.443 0.000 2.893 250 T HA 0.218 4.568 4.350 -0.000 0.000 0.291 250 T C -0.189 174.664 174.700 0.255 0.000 1.028 250 T CA -0.888 61.396 62.100 0.307 0.000 0.995 250 T CB 1.899 70.840 68.868 0.122 0.000 1.051 250 T HN 0.234 nan 8.240 nan 0.000 0.470 251 V N 3.310 123.367 119.914 0.238 0.000 2.470 251 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 251 V C 0.657 176.779 176.094 0.046 0.000 1.040 251 V CA -0.455 61.947 62.300 0.171 0.000 1.008 251 V CB 0.387 32.338 31.823 0.213 0.000 0.990 251 V HN 0.771 nan 8.190 nan 0.000 0.477 252 V N 2.624 122.535 119.914 -0.004 0.000 2.834 252 V HA 1.068 5.188 4.120 -0.000 0.000 0.313 252 V C 0.065 176.117 176.094 -0.071 0.000 1.060 252 V CA -0.259 62.026 62.300 -0.025 0.000 0.989 252 V CB 1.467 33.294 31.823 0.006 0.000 1.041 252 V HN 1.156 nan 8.190 nan 0.000 0.459 253 A N 2.583 125.374 122.820 -0.048 0.000 2.568 253 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 253 A C -0.372 177.196 177.584 -0.028 0.000 1.159 253 A CA -1.192 50.812 52.037 -0.055 0.000 0.679 253 A CB 1.230 20.205 19.000 -0.042 0.000 1.285 253 A HN 0.897 nan 8.150 nan 0.000 0.428 254 R N 0.132 120.617 120.500 -0.026 0.000 2.594 254 R HA 0.316 4.655 4.340 -0.000 0.000 0.272 254 R C 0.962 177.262 176.300 0.000 0.000 1.074 254 R CA 0.463 56.556 56.100 -0.011 0.000 1.105 254 R CB 0.621 30.912 30.300 -0.015 0.000 1.008 254 R HN 0.753 nan 8.270 nan 0.000 0.472 255 S N 1.870 117.577 115.700 0.011 0.000 2.368 255 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 255 S C 0.762 175.368 174.600 0.010 0.000 1.029 255 S CA 1.172 59.381 58.200 0.015 0.000 0.988 255 S CB 0.152 63.369 63.200 0.029 0.000 0.838 255 S HN 0.501 nan 8.310 nan 0.000 0.462 256 M N 1.632 121.236 119.600 0.006 0.000 2.077 256 M HA 0.338 4.817 4.480 -0.000 0.000 0.348 256 M C 0.798 177.099 176.300 0.002 0.000 1.252 256 M CA -0.235 55.067 55.300 0.004 0.000 1.096 256 M CB 0.759 33.360 32.600 0.002 0.000 1.568 256 M HN 0.363 nan 8.290 nan 0.000 0.456 257 G N 2.843 111.646 108.800 0.005 0.000 2.396 257 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.288 257 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.288 257 G C 0.628 175.530 174.900 0.003 0.000 0.926 257 G CA 0.437 45.541 45.100 0.006 0.000 1.211 257 G HN 1.096 nan 8.290 nan 0.000 0.496 258 G N -0.611 108.191 108.800 0.003 0.000 3.141 258 G HA2 0.387 4.347 3.960 -0.000 0.000 0.218 258 G HA3 0.387 4.347 3.960 -0.000 0.000 0.218 258 G C 0.780 175.682 174.900 0.004 0.000 1.170 258 G CA 0.265 45.363 45.100 -0.004 0.000 0.769 258 G HN 0.989 nan 8.290 nan 0.000 0.546 259 K N 0.476 120.886 120.400 0.018 0.000 3.125 259 K HA -0.182 4.138 4.320 -0.000 0.000 0.268 259 K C 1.557 178.191 176.600 0.057 0.000 1.078 259 K CA 0.728 57.036 56.287 0.035 0.000 0.775 259 K CB -1.043 31.476 32.500 0.032 0.000 1.253 259 K HN 0.601 nan 8.250 nan 0.000 0.486 260 E N 0.889 121.121 120.200 0.052 0.000 2.085 260 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 260 E C 1.108 177.784 176.600 0.127 0.000 0.994 260 E CA 2.255 58.696 56.400 0.069 0.000 0.801 260 E CB -0.171 29.552 29.700 0.040 0.000 0.743 260 E HN 0.700 nan 8.360 nan 0.000 0.453 261 D N 0.735 121.209 120.400 0.123 0.000 2.289 261 D HA -0.041 4.599 4.640 -0.000 0.000 0.207 261 D C 2.163 178.583 176.300 0.199 0.000 0.966 261 D CA 0.165 54.275 54.000 0.183 0.000 0.868 261 D CB -0.517 40.363 40.800 0.134 0.000 0.943 261 D HN 0.203 nan 8.370 nan 0.000 0.514 262 L N -0.005 121.302 121.223 0.139 0.000 2.072 262 L HA 0.044 4.383 4.340 -0.000 0.000 0.205 262 L C 2.354 179.308 176.870 0.139 0.000 1.079 262 L CA 0.785 55.694 54.840 0.116 0.000 0.752 262 L CB -0.089 42.018 42.059 0.080 0.000 0.906 262 L HN -0.057 nan 8.230 nan 0.000 0.436 263 I N -1.251 119.416 120.570 0.162 0.000 2.208 263 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 263 I C 2.312 178.572 176.117 0.239 0.000 1.097 263 I CA 1.716 63.138 61.300 0.204 0.000 1.363 263 I CB -0.526 37.580 38.000 0.176 0.000 1.051 263 I HN 0.567 nan 8.210 nan 0.000 0.413 264 W N 2.325 123.676 121.300 0.085 0.000 2.381 264 W HA -0.173 4.487 4.660 0.000 0.000 0.301 264 W C 2.154 178.733 176.519 0.101 0.000 1.205 264 W CA 1.426 58.822 57.345 0.085 0.000 1.285 264 W CB -0.132 29.373 29.460 0.075 0.000 1.133 264 W HN 0.190 nan 8.180 nan 0.000 0.521 265 E N 0.710 120.915 120.200 0.008 0.000 2.033 265 E HA -0.311 4.038 4.350 -0.000 0.000 0.199 265 E C 2.148 178.677 176.600 -0.119 0.000 1.011 265 E CA 2.030 58.373 56.400 -0.094 0.000 0.815 265 E CB -0.720 29.005 29.700 0.043 0.000 0.755 265 E HN 0.208 nan 8.360 nan 0.000 0.451 266 L N 1.031 122.250 121.223 -0.006 0.000 1.990 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 266 L C 2.173 179.070 176.870 0.044 0.000 1.072 266 L CA 1.735 56.601 54.840 0.043 0.000 0.755 266 L CB -0.395 41.728 42.059 0.108 0.000 0.889 266 L HN 0.111 nan 8.230 nan 0.000 0.432 267 L N -0.548 120.666 121.223 -0.015 0.000 2.109 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 267 L C 2.409 179.204 176.870 -0.126 0.000 1.086 267 L CA 1.201 56.007 54.840 -0.057 0.000 0.760 267 L CB -0.807 41.090 42.059 -0.270 0.000 0.910 267 L HN 0.410 nan 8.230 nan 0.000 0.437 268 N N -0.128 118.262 118.700 -0.518 0.000 2.069 268 N HA -0.220 4.519 4.740 -0.000 0.000 0.191 268 N C 1.932 177.307 175.510 -0.225 0.000 1.031 268 N CA 1.479 54.173 53.050 -0.594 0.000 0.852 268 N CB -0.024 37.810 38.487 -1.089 0.000 1.018 268 N HN 0.220 nan 8.380 nan 0.000 0.423 269 Q N 0.045 119.758 119.800 -0.146 0.000 2.050 269 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 269 Q C 2.091 178.147 176.000 0.093 0.000 0.980 269 Q CA 1.518 57.316 55.803 -0.008 0.000 0.840 269 Q CB -0.670 28.109 28.738 0.068 0.000 0.898 269 Q HN 0.506 nan 8.270 nan 0.000 0.424 270 A N 1.268 124.190 122.820 0.170 0.000 1.908 270 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 270 A C 2.099 179.760 177.584 0.128 0.000 1.181 270 A CA 1.984 54.202 52.037 0.302 0.000 0.627 270 A CB -0.757 18.488 19.000 0.408 0.000 0.818 270 A HN 0.493 nan 8.150 nan 0.000 0.445 271 Q N -0.617 119.217 119.800 0.056 0.000 2.135 271 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 271 Q C 1.779 177.743 176.000 -0.060 0.000 0.981 271 Q CA 1.771 57.574 55.803 0.000 0.000 0.856 271 Q CB -0.145 28.632 28.738 0.065 0.000 0.902 271 Q HN 0.712 nan 8.270 nan 0.000 0.425 272 E N -0.325 119.797 120.200 -0.131 0.000 2.072 272 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 272 E C 2.038 178.430 176.600 -0.346 0.000 0.982 272 E CA 0.949 57.200 56.400 -0.248 0.000 0.803 272 E CB -0.151 29.331 29.700 -0.364 0.000 0.755 272 E HN 0.593 nan 8.360 nan 0.000 0.453 273 H N -1.172 117.719 119.070 -0.299 0.000 2.370 273 H HA 0.060 4.615 4.556 -0.000 0.000 0.304 273 H C 1.006 175.943 175.328 -0.652 0.000 1.055 273 H CA 0.886 56.551 56.048 -0.639 0.000 1.373 273 H CB 0.155 29.234 29.762 -1.137 0.000 1.423 273 H HN 0.121 nan 8.280 nan 0.000 0.533 274 F N 0.049 120.062 119.950 0.105 0.000 2.724 274 F HA 0.332 4.859 4.527 -0.000 0.000 0.310 274 F C 1.561 177.250 175.800 -0.185 0.000 1.107 274 F CA -0.354 57.638 58.000 -0.014 0.000 1.218 274 F CB 0.007 39.079 39.000 0.119 0.000 1.042 274 F HN -0.001 nan 8.300 nan 0.000 0.540 275 G N 0.253 109.040 108.800 -0.020 0.000 2.441 275 G HA2 0.057 4.016 3.960 -0.000 0.000 0.258 275 G HA3 0.057 4.016 3.960 -0.000 0.000 0.258 275 G C -0.290 174.639 174.900 0.047 0.000 1.487 275 G CA -0.503 44.588 45.100 -0.015 0.000 1.058 275 G HN 0.057 nan 8.290 nan 0.000 0.552 276 K N 0.515 120.971 120.400 0.094 0.000 2.416 276 K HA 0.193 4.513 4.320 -0.000 0.000 0.283 276 K C -0.105 176.481 176.600 -0.024 0.000 1.037 276 K CA 0.510 56.794 56.287 -0.005 0.000 0.995 276 K CB 0.177 32.594 32.500 -0.138 0.000 0.938 276 K HN 0.429 nan 8.250 nan 0.000 0.475 277 D N 2.798 123.176 120.400 -0.037 0.000 2.983 277 D HA -0.198 4.442 4.640 -0.000 0.000 0.225 277 D C 0.239 176.527 176.300 -0.020 0.000 1.174 277 D CA 0.810 54.791 54.000 -0.031 0.000 0.831 277 D CB -0.357 40.429 40.800 -0.024 0.000 1.104 277 D HN 0.522 nan 8.370 nan 0.000 0.421 278 K N -0.719 119.671 120.400 -0.016 0.000 2.242 278 K HA 0.212 4.531 4.320 -0.000 0.000 0.200 278 K C 0.706 177.316 176.600 0.016 0.000 1.050 278 K CA 0.444 56.723 56.287 -0.012 0.000 0.981 278 K CB 0.771 33.253 32.500 -0.030 0.000 0.795 278 K HN 0.179 nan 8.250 nan 0.000 0.477 279 S N -0.190 115.537 115.700 0.044 0.000 2.533 279 S HA 0.346 4.815 4.470 -0.000 0.000 0.271 279 S C -0.052 174.577 174.600 0.049 0.000 1.143 279 S CA -0.566 57.693 58.200 0.099 0.000 0.891 279 S CB 1.048 64.421 63.200 0.287 0.000 1.105 279 S HN -0.169 nan 8.310 nan 0.000 0.468 280 K N 2.124 122.552 120.400 0.046 0.000 2.314 280 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 280 K C 1.523 178.130 176.600 0.011 0.000 1.045 280 K CA 0.622 56.917 56.287 0.013 0.000 0.988 280 K CB -0.032 32.478 32.500 0.017 0.000 0.783 280 K HN 0.651 nan 8.250 nan 0.000 0.484 281 E N -0.129 120.101 120.200 0.050 0.000 2.017 281 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 281 E C 0.260 176.763 176.600 -0.162 0.000 0.997 281 E CA 0.965 57.378 56.400 0.022 0.000 0.804 281 E CB 0.012 29.787 29.700 0.124 0.000 0.757 281 E HN 0.095 nan 8.360 nan 0.000 0.448 282 F N 0.656 120.340 119.950 -0.443 0.000 2.619 282 F HA 0.206 4.733 4.527 -0.001 0.000 0.308 282 F C -1.677 173.956 175.800 -0.278 0.000 1.097 282 F CA -0.953 56.685 58.000 -0.603 0.000 0.953 282 F CB 1.611 39.795 39.000 -1.359 0.000 1.287 282 F HN -0.234 nan 8.300 nan 0.000 0.446 283 Q N 6.565 125.566 119.800 -1.332 0.000 2.304 283 Q HA 0.339 4.679 4.340 -0.000 0.000 0.270 283 Q C -0.668 174.583 176.000 -1.249 0.000 1.035 283 Q CA -0.660 54.584 55.803 -0.932 0.000 0.781 283 Q CB 2.020 30.483 28.738 -0.458 0.000 1.261 283 Q HN 0.970 nan 8.270 nan 0.000 0.444 284 L N 0.852 121.498 121.223 -0.962 0.000 2.156 284 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 284 L C 0.548 176.905 176.870 -0.855 0.000 1.095 284 L CA 1.244 55.474 54.840 -1.015 0.000 0.770 284 L CB 0.030 41.284 42.059 -1.342 0.000 0.914 284 L HN 0.489 nan 8.230 nan 0.000 0.439 285 F N -0.851 118.898 119.950 -0.335 0.000 2.668 285 F HA 0.182 4.708 4.527 -0.001 0.000 0.297 285 F C 0.868 176.546 175.800 -0.203 0.000 1.124 285 F CA -0.386 57.465 58.000 -0.249 0.000 1.353 285 F CB -0.171 38.623 39.000 -0.345 0.000 0.992 285 F HN -0.018 nan 8.300 nan 0.000 0.524 286 S N -2.112 113.519 115.700 -0.114 0.000 2.661 286 S HA 0.772 5.242 4.470 -0.000 0.000 0.268 286 S C -0.829 173.693 174.600 -0.130 0.000 1.162 286 S CA -0.721 57.422 58.200 -0.093 0.000 0.817 286 S CB 1.992 65.129 63.200 -0.104 0.000 1.141 286 S HN -0.066 nan 8.310 nan 0.000 0.477 287 S N -0.101 115.546 115.700 -0.089 0.000 2.537 287 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 287 S C -2.674 171.845 174.600 -0.135 0.000 1.148 287 S CA -1.004 57.146 58.200 -0.084 0.000 0.868 287 S CB 1.406 64.626 63.200 0.033 0.000 1.115 287 S HN 0.573 nan 8.310 nan 0.000 0.461 288 P HA 0.132 nan 4.420 nan 0.000 0.237 288 P C 0.437 177.536 177.300 -0.336 0.000 1.178 288 P CA 0.607 63.520 63.100 -0.313 0.000 0.766 288 P CB -0.065 31.397 31.700 -0.397 0.000 0.876 289 H N -1.287 117.777 119.070 -0.011 0.000 2.551 289 H HA 0.446 5.001 4.556 -0.001 0.000 0.271 289 H C 1.325 176.564 175.328 -0.149 0.000 0.984 289 H CA 0.960 56.986 56.048 -0.036 0.000 1.164 289 H CB 0.465 30.260 29.762 0.056 0.000 1.437 289 H HN 0.140 nan 8.280 nan 0.000 0.550 290 G N 0.243 109.031 108.800 -0.021 0.000 2.357 290 G HA2 0.008 3.968 3.960 -0.000 0.000 0.289 290 G HA3 0.008 3.968 3.960 -0.000 0.000 0.289 290 G C -1.388 173.523 174.900 0.019 0.000 1.302 290 G CA -1.058 44.018 45.100 -0.040 0.000 0.936 290 G HN 0.019 nan 8.290 nan 0.000 0.513 291 K N 0.541 120.971 120.400 0.051 0.000 2.123 291 K HA 0.505 4.825 4.320 -0.000 0.000 0.259 291 K C -0.592 176.086 176.600 0.130 0.000 0.960 291 K CA -0.397 55.935 56.287 0.075 0.000 0.872 291 K CB 1.217 33.760 32.500 0.072 0.000 1.079 291 K HN 0.572 nan 8.250 nan 0.000 0.440 292 D N 1.345 121.824 120.400 0.132 0.000 2.723 292 D HA -0.190 4.449 4.640 -0.000 0.000 0.236 292 D C -0.535 175.888 176.300 0.205 0.000 1.138 292 D CA 0.882 54.995 54.000 0.188 0.000 0.676 292 D CB -1.264 39.674 40.800 0.231 0.000 1.069 292 D HN 0.373 nan 8.370 nan 0.000 0.430 293 L N 0.160 121.478 121.223 0.159 0.000 2.290 293 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 293 L C 2.101 178.996 176.870 0.042 0.000 1.078 293 L CA -0.627 54.292 54.840 0.132 0.000 0.815 293 L CB 0.808 42.944 42.059 0.128 0.000 1.162 293 L HN 0.140 nan 8.230 nan 0.000 0.435 294 L N 1.298 122.503 121.223 -0.032 0.000 4.252 294 L HA -0.349 3.990 4.340 -0.000 0.000 0.370 294 L C -0.298 176.153 176.870 -0.699 0.000 0.743 294 L CA 1.594 56.206 54.840 -0.379 0.000 2.767 294 L CB -1.183 40.470 42.059 -0.678 0.000 0.809 294 L HN 0.443 nan 8.230 nan 0.000 0.696 295 F N -1.089 118.983 119.950 0.204 0.000 2.643 295 F HA 0.532 5.059 4.527 -0.001 0.000 0.314 295 F C 0.418 176.377 175.800 0.264 0.000 1.096 295 F CA -1.137 57.044 58.000 0.301 0.000 0.953 295 F CB 0.711 39.916 39.000 0.341 0.000 1.345 295 F HN -0.240 nan 8.300 nan 0.000 0.468 296 E N 0.935 121.408 120.200 0.455 0.000 2.360 296 E HA 0.054 4.404 4.350 -0.000 0.000 0.269 296 E C 0.053 176.763 176.600 0.185 0.000 1.022 296 E CA 0.169 56.722 56.400 0.256 0.000 0.887 296 E CB 0.758 30.539 29.700 0.135 0.000 0.990 296 E HN 0.522 nan 8.360 nan 0.000 0.426 297 D N 0.916 121.374 120.400 0.097 0.000 2.218 297 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 297 D C 1.581 177.793 176.300 -0.147 0.000 0.976 297 D CA 1.265 55.270 54.000 0.009 0.000 0.853 297 D CB 0.017 40.806 40.800 -0.017 0.000 0.939 297 D HN 0.399 nan 8.370 nan 0.000 0.481 298 S N -0.486 115.128 115.700 -0.145 0.000 2.522 298 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 298 S C 1.078 175.551 174.600 -0.213 0.000 0.986 298 S CA -0.031 58.055 58.200 -0.190 0.000 0.929 298 S CB -0.061 63.013 63.200 -0.210 0.000 0.769 298 S HN 0.200 nan 8.310 nan 0.000 0.529 299 A N 1.377 123.954 122.820 -0.405 0.000 2.425 299 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 299 A C 0.732 177.427 177.584 -1.482 0.000 1.084 299 A CA -0.267 51.212 52.037 -0.931 0.000 0.781 299 A CB 0.049 18.489 19.000 -0.933 0.000 1.019 299 A HN 0.594 nan 8.150 nan 0.000 0.490 300 H N 0.981 119.224 119.070 -1.377 0.000 2.827 300 H HA 0.315 4.871 4.556 -0.000 0.000 0.269 300 H C 0.992 175.421 175.328 -1.499 0.000 1.031 300 H CA 0.930 56.225 56.048 -1.255 0.000 1.202 300 H CB 0.983 30.290 29.762 -0.758 0.000 1.511 300 H HN 0.940 nan 8.280 nan 0.000 0.517 301 G N 0.106 107.792 108.800 -1.856 0.000 2.335 301 G HA2 0.293 4.252 3.960 -0.000 0.000 0.291 301 G HA3 0.293 4.252 3.960 -0.000 0.000 0.291 301 G C -2.089 172.185 174.900 -1.043 0.000 1.261 301 G CA -0.777 43.529 45.100 -1.324 0.000 0.871 301 G HN -0.001 nan 8.290 nan 0.000 0.491 302 F N -0.152 119.923 119.950 0.207 0.000 2.565 302 F HA 0.802 5.329 4.527 -0.001 0.000 0.313 302 F C 0.102 176.315 175.800 0.688 0.000 1.091 302 F CA -0.843 57.417 58.000 0.433 0.000 0.915 302 F CB 2.205 41.422 39.000 0.363 0.000 1.208 302 F HN 0.332 nan 8.300 nan 0.000 0.453 303 L N 1.895 123.572 121.223 0.757 0.000 2.333 303 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 303 L C -0.203 176.756 176.870 0.150 0.000 1.010 303 L CA -1.101 53.980 54.840 0.401 0.000 0.818 303 L CB 2.194 44.374 42.059 0.201 0.000 1.306 303 L HN 0.513 nan 8.230 nan 0.000 0.430 304 K N 1.130 121.256 120.400 -0.457 0.000 2.322 304 K HA 0.306 4.626 4.320 -0.000 0.000 0.283 304 K C -0.805 175.654 176.600 -0.234 0.000 1.042 304 K CA -0.504 55.406 56.287 -0.630 0.000 0.958 304 K CB 1.206 32.968 32.500 -1.231 0.000 0.984 304 K HN 0.304 nan 8.250 nan 0.000 0.473 305 V N 7.663 127.508 119.914 -0.115 0.000 2.521 305 V HA 0.064 4.183 4.120 -0.000 0.000 0.286 305 V C -1.744 174.300 176.094 -0.083 0.000 1.034 305 V CA -1.305 60.964 62.300 -0.052 0.000 1.045 305 V CB 0.480 32.255 31.823 -0.080 0.000 0.974 305 V HN 0.838 nan 8.190 nan 0.000 0.480 306 P HA 0.154 nan 4.420 nan 0.000 0.267 306 P C -2.489 174.788 177.300 -0.039 0.000 1.200 306 P CA -1.156 61.912 63.100 -0.054 0.000 0.772 306 P CB -0.311 31.376 31.700 -0.022 0.000 0.855 307 P HA -0.056 nan 4.420 nan 0.000 0.266 307 P C 0.637 177.928 177.300 -0.014 0.000 1.193 307 P CA 0.308 63.391 63.100 -0.029 0.000 0.770 307 P CB 0.261 31.946 31.700 -0.025 0.000 0.836 308 R N 0.391 120.884 120.500 -0.011 0.000 3.776 308 R HA -0.184 4.156 4.340 -0.000 0.000 0.312 308 R C -0.634 175.663 176.300 -0.004 0.000 1.181 308 R CA 0.485 56.581 56.100 -0.006 0.000 0.836 308 R CB -1.893 28.406 30.300 -0.002 0.000 1.324 308 R HN 0.608 nan 8.270 nan 0.000 0.501 309 M N 2.480 122.078 119.600 -0.004 0.000 2.069 309 M HA 0.171 4.650 4.480 -0.000 0.000 0.349 309 M C -0.218 176.075 176.300 -0.011 0.000 1.194 309 M CA -0.409 54.899 55.300 0.012 0.000 1.081 309 M CB 0.625 33.252 32.600 0.045 0.000 1.500 309 M HN 0.216 nan 8.290 nan 0.000 0.438 310 D N 3.627 124.006 120.400 -0.035 0.000 2.357 310 D HA 0.316 4.955 4.640 -0.000 0.000 0.242 310 D C 1.144 177.384 176.300 -0.099 0.000 1.153 310 D CA -0.082 53.851 54.000 -0.113 0.000 0.918 310 D CB 0.935 41.621 40.800 -0.190 0.000 1.181 310 D HN 0.630 nan 8.370 nan 0.000 0.435 311 A N 1.715 124.427 122.820 -0.181 0.000 1.940 311 A HA -0.341 3.979 4.320 -0.000 0.000 0.221 311 A C 1.909 179.510 177.584 0.028 0.000 1.190 311 A CA 1.946 53.950 52.037 -0.056 0.000 0.647 311 A CB -0.774 18.177 19.000 -0.083 0.000 0.821 311 A HN 0.687 nan 8.150 nan 0.000 0.457 312 K N -1.351 118.966 120.400 -0.139 0.000 2.057 312 K HA 0.026 4.345 4.320 -0.000 0.000 0.206 312 K C 2.155 178.792 176.600 0.061 0.000 1.050 312 K CA 1.373 57.654 56.287 -0.010 0.000 0.935 312 K CB -0.248 32.212 32.500 -0.067 0.000 0.715 312 K HN 0.496 nan 8.250 nan 0.000 0.439 313 M N -0.265 119.363 119.600 0.048 0.000 2.108 313 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 313 M C 2.136 178.512 176.300 0.127 0.000 1.066 313 M CA 1.656 57.005 55.300 0.081 0.000 1.107 313 M CB -0.196 32.443 32.600 0.066 0.000 1.356 313 M HN 0.187 nan 8.290 nan 0.000 0.406 314 Y N 0.518 120.843 120.300 0.042 0.000 2.314 314 Y HA -0.105 4.445 4.550 -0.001 0.000 0.293 314 Y C 1.632 177.599 175.900 0.112 0.000 1.129 314 Y CA 1.355 59.498 58.100 0.073 0.000 1.201 314 Y CB -0.050 38.456 38.460 0.076 0.000 0.999 314 Y HN 0.123 nan 8.280 nan 0.000 0.541 315 L N -0.312 120.966 121.223 0.092 0.000 2.375 315 L HA 0.295 4.635 4.340 -0.000 0.000 0.215 315 L C 1.033 177.959 176.870 0.093 0.000 1.108 315 L CA 0.378 55.280 54.840 0.104 0.000 0.830 315 L CB -0.683 41.567 42.059 0.318 0.000 0.959 315 L HN 0.312 nan 8.230 nan 0.000 0.457 316 G N -1.201 107.642 108.800 0.072 0.000 2.692 316 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.686 316 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.686 316 G C -0.307 174.671 174.900 0.131 0.000 1.243 316 G CA -0.053 45.100 45.100 0.088 0.000 0.782 316 G HN 0.068 nan 8.290 nan 0.000 0.625 317 Y N 1.068 121.381 120.300 0.023 0.000 2.109 317 Y HA -0.083 4.467 4.550 0.000 0.000 0.285 317 Y C 2.786 178.690 175.900 0.006 0.000 1.131 317 Y CA 2.663 60.771 58.100 0.013 0.000 1.121 317 Y CB 0.132 38.594 38.460 0.003 0.000 0.987 317 Y HN 0.721 nan 8.280 nan 0.000 0.495 318 E N -0.638 119.709 120.200 0.245 0.000 2.478 318 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 318 E C 1.617 178.248 176.600 0.051 0.000 1.046 318 E CA 0.788 57.266 56.400 0.130 0.000 0.870 318 E CB -1.051 28.767 29.700 0.198 0.000 0.818 318 E HN 0.693 nan 8.360 nan 0.000 0.527 319 Y N 1.360 121.614 120.300 -0.077 0.000 2.243 319 Y HA -0.009 4.540 4.550 -0.001 0.000 0.293 319 Y C 2.182 177.975 175.900 -0.179 0.000 1.124 319 Y CA 1.001 59.034 58.100 -0.111 0.000 1.159 319 Y CB -0.275 38.132 38.460 -0.089 0.000 1.008 319 Y HN -0.095 nan 8.280 nan 0.000 0.527 320 V N -0.297 119.415 119.914 -0.336 0.000 2.343 320 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 320 V C 2.268 178.076 176.094 -0.477 0.000 1.051 320 V CA 2.428 64.438 62.300 -0.484 0.000 1.036 320 V CB -1.141 30.530 31.823 -0.254 0.000 0.654 320 V HN 0.442 nan 8.190 nan 0.000 0.451 321 T N 0.572 114.860 114.554 -0.443 0.000 2.684 321 T HA -0.232 4.117 4.350 -0.000 0.000 0.267 321 T C 2.083 176.609 174.700 -0.290 0.000 1.036 321 T CA 1.755 63.625 62.100 -0.383 0.000 1.148 321 T CB -0.510 68.115 68.868 -0.406 0.000 0.863 321 T HN 0.585 nan 8.240 nan 0.000 0.436 322 A N 1.032 123.696 122.820 -0.261 0.000 1.917 322 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 322 A C 2.290 179.696 177.584 -0.297 0.000 1.182 322 A CA 1.461 53.366 52.037 -0.220 0.000 0.633 322 A CB -0.833 18.093 19.000 -0.124 0.000 0.819 322 A HN 0.549 nan 8.150 nan 0.000 0.448 323 I N -1.285 119.020 120.570 -0.442 0.000 2.113 323 I HA -0.253 3.917 4.170 -0.000 0.000 0.238 323 I C 2.788 178.700 176.117 -0.342 0.000 1.070 323 I CA 1.485 62.499 61.300 -0.477 0.000 1.332 323 I CB -0.389 37.105 38.000 -0.845 0.000 1.044 323 I HN 0.263 nan 8.210 nan 0.000 0.402 324 R N 0.660 120.969 120.500 -0.319 0.000 2.120 324 R HA -0.135 4.204 4.340 -0.000 0.000 0.234 324 R C 1.880 178.069 176.300 -0.185 0.000 1.123 324 R CA 1.212 57.206 56.100 -0.176 0.000 0.975 324 R CB -0.361 29.872 30.300 -0.111 0.000 0.866 324 R HN 0.409 nan 8.270 nan 0.000 0.446 325 N N 0.710 119.273 118.700 -0.229 0.000 2.459 325 N HA -0.117 4.622 4.740 -0.000 0.000 0.181 325 N C 0.935 176.181 175.510 -0.439 0.000 1.046 325 N CA 0.594 53.486 53.050 -0.264 0.000 0.904 325 N CB 0.039 38.394 38.487 -0.221 0.000 0.964 325 N HN 0.114 nan 8.380 nan 0.000 0.444 326 L N 0.278 121.266 121.223 -0.392 0.000 2.928 326 L HA 0.272 4.611 4.340 -0.000 0.000 0.236 326 L C 0.664 177.374 176.870 -0.267 0.000 1.290 326 L CA 0.359 54.928 54.840 -0.452 0.000 1.099 326 L CB -0.078 41.812 42.059 -0.281 0.000 1.437 326 L HN -0.101 nan 8.230 nan 0.000 0.493 327 R N -1.728 118.626 120.500 -0.243 0.000 2.599 327 R HA 0.187 4.526 4.340 -0.000 0.000 0.248 327 R C 0.577 176.845 176.300 -0.053 0.000 0.970 327 R CA 0.875 56.927 56.100 -0.080 0.000 1.188 327 R CB 0.611 30.896 30.300 -0.025 0.000 1.736 327 R HN 0.456 nan 8.270 nan 0.000 0.504 328 E N -0.765 119.364 120.200 -0.118 0.000 2.895 328 E HA 0.103 4.453 4.350 -0.000 0.000 0.254 328 E C 0.536 177.104 176.600 -0.055 0.000 1.139 328 E CA 0.007 56.382 56.400 -0.042 0.000 1.832 328 E CB -0.207 29.478 29.700 -0.025 0.000 2.683 328 E HN 0.092 nan 8.360 nan 0.000 1.040 329 G N 2.743 111.467 108.800 -0.126 0.000 2.138 329 G HA2 0.134 4.093 3.960 -0.000 0.000 0.256 329 G HA3 0.134 4.093 3.960 -0.000 0.000 0.256 329 G C 0.240 175.116 174.900 -0.041 0.000 1.141 329 G CA 0.699 45.743 45.100 -0.094 0.000 0.967 329 G HN 0.073 nan 8.290 nan 0.000 0.435 330 T N 1.231 115.821 114.554 0.059 0.000 3.560 330 T HA 0.485 4.834 4.350 -0.000 0.000 0.350 330 T C 0.616 175.412 174.700 0.161 0.000 1.264 330 T CA -0.112 62.089 62.100 0.169 0.000 0.924 330 T CB 0.493 69.422 68.868 0.101 0.000 1.997 330 T HN 0.711 nan 8.240 nan 0.000 0.553 331 c N 0.000 118.664 118.600 0.106 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.368 56.329 0.065 0.000 1.963 331 c CB 0.000 42.538 42.510 0.046 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568