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 2w48_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDDIRLIVKI AQLYYEQDMT QAQIARELGI YRTTISRLLK RGREQGIVTI DATA SEQUENCE AINYDYNENL WLEQQLKQKF GLKEAVVASS XXXXEEEQLS AMGQHGALLV DATA SEQUENCE DRLLEPGDII GFSWGRAVRS LVENLPQRSQ SRQVICVPII GGPSGKLESR DATA SEQUENCE YHVNTLTYGA AARLKAESHL ADFPALLDNP LIRNGIMQSQ HFKTISSYWD DATA SEQUENCE SLDVALVGIG SPAIRDGANW HAFYGSEESD DLNARHVAGD ICSRFYDING DATA SEQUENCE GLVDTNMSEK TLSIEMAKLR QARYSIGIAM GEEKYSGILG ALHGRYINCL DATA SEQUENCE VTNRETAELL LK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.002 0.000 1.055 4 S CA 0.000 58.200 58.200 0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 D N 0.364 120.763 120.400 -0.002 0.000 3.322 5 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 5 D C 0.501 176.798 176.300 -0.005 0.000 1.485 5 D CA 2.803 56.801 54.000 -0.004 0.000 2.184 5 D CB -1.726 39.070 40.800 -0.006 0.000 1.315 5 D HN 0.775 nan 8.370 nan 0.000 0.435 6 D N 0.942 121.339 120.400 -0.006 0.000 2.392 6 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 6 D C 2.346 178.645 176.300 -0.001 0.000 1.003 6 D CA 0.325 54.321 54.000 -0.007 0.000 0.917 6 D CB -0.756 40.039 40.800 -0.009 0.000 0.890 6 D HN 0.557 nan 8.370 nan 0.000 0.532 7 I N -0.075 120.497 120.570 0.002 0.000 2.406 7 I HA -0.129 4.041 4.170 -0.000 0.000 0.249 7 I C 2.708 178.831 176.117 0.010 0.000 1.122 7 I CA 0.310 61.615 61.300 0.007 0.000 1.431 7 I CB -0.069 37.935 38.000 0.007 0.000 1.087 7 I HN -0.021 nan 8.210 nan 0.000 0.424 8 R N 0.667 121.170 120.500 0.006 0.000 2.096 8 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 8 R C 2.285 178.590 176.300 0.008 0.000 1.127 8 R CA 1.424 57.528 56.100 0.007 0.000 0.968 8 R CB -0.139 30.163 30.300 0.003 0.000 0.861 8 R HN 0.195 nan 8.270 nan 0.000 0.440 9 L N 1.150 122.375 121.223 0.003 0.000 2.044 9 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 9 L C 1.977 178.851 176.870 0.007 0.000 1.075 9 L CA 1.520 56.360 54.840 -0.000 0.000 0.747 9 L CB -0.618 41.435 42.059 -0.011 0.000 0.903 9 L HN 0.227 nan 8.230 nan 0.000 0.435 10 I N -1.425 119.151 120.570 0.011 0.000 2.113 10 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 10 I C 2.441 178.586 176.117 0.047 0.000 1.064 10 I CA 1.637 62.951 61.300 0.024 0.000 1.320 10 I CB -0.672 37.344 38.000 0.026 0.000 1.028 10 I HN 0.091 nan 8.210 nan 0.000 0.406 11 V N 1.288 121.228 119.914 0.043 0.000 2.231 11 V HA -0.340 3.779 4.120 -0.000 0.000 0.248 11 V C 2.582 178.710 176.094 0.058 0.000 1.054 11 V CA 2.502 64.835 62.300 0.056 0.000 1.015 11 V CB -0.704 31.143 31.823 0.039 0.000 0.638 11 V HN 0.431 nan 8.190 nan 0.000 0.444 12 K N 0.135 120.556 120.400 0.035 0.000 2.211 12 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 12 K C 1.748 178.365 176.600 0.028 0.000 1.047 12 K CA 1.800 58.103 56.287 0.028 0.000 0.935 12 K CB -0.389 32.118 32.500 0.013 0.000 0.728 12 K HN 0.512 nan 8.250 nan 0.000 0.452 13 I N -0.015 120.568 120.570 0.023 0.000 2.296 13 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 13 I C 2.285 178.421 176.117 0.031 0.000 1.087 13 I CA 0.847 62.149 61.300 0.003 0.000 1.393 13 I CB -0.437 37.544 38.000 -0.032 0.000 1.093 13 I HN 0.288 nan 8.210 nan 0.000 0.421 14 A N 0.231 123.110 122.820 0.100 0.000 1.948 14 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 14 A C 2.220 179.971 177.584 0.277 0.000 1.177 14 A CA 2.137 54.332 52.037 0.264 0.000 0.636 14 A CB -0.808 18.421 19.000 0.382 0.000 0.815 14 A HN 0.495 nan 8.150 nan 0.000 0.449 15 Q N -0.930 118.969 119.800 0.166 0.000 2.045 15 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 15 Q C 1.825 177.881 176.000 0.095 0.000 0.991 15 Q CA 2.009 57.887 55.803 0.125 0.000 0.851 15 Q CB -0.259 28.524 28.738 0.075 0.000 0.911 15 Q HN 0.566 nan 8.270 nan 0.000 0.418 16 L N -0.831 120.429 121.223 0.061 0.000 2.217 16 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 16 L C 1.969 178.865 176.870 0.043 0.000 1.107 16 L CA 1.051 55.915 54.840 0.040 0.000 0.783 16 L CB -0.459 41.615 42.059 0.025 0.000 0.919 16 L HN 0.326 nan 8.230 nan 0.000 0.442 17 Y N -1.294 118.884 120.300 -0.202 0.000 2.206 17 Y HA -0.188 4.362 4.550 -0.000 0.000 0.292 17 Y C 1.949 177.635 175.900 -0.356 0.000 1.123 17 Y CA 1.380 59.250 58.100 -0.384 0.000 1.142 17 Y CB -0.157 37.876 38.460 -0.711 0.000 1.006 17 Y HN 0.150 nan 8.280 nan 0.000 0.518 18 Y N -0.929 119.386 120.300 0.026 0.000 2.509 18 Y HA 0.171 4.721 4.550 -0.000 0.000 0.270 18 Y C 2.004 177.875 175.900 -0.049 0.000 1.103 18 Y CA 0.492 58.549 58.100 -0.073 0.000 1.278 18 Y CB 0.040 38.486 38.460 -0.023 0.000 1.087 18 Y HN 0.093 nan 8.280 nan 0.000 0.542 19 E N -0.664 119.602 120.200 0.111 0.000 2.431 19 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 19 E C 0.792 177.408 176.600 0.027 0.000 0.995 19 E CA 0.312 56.750 56.400 0.064 0.000 0.915 19 E CB 0.338 30.079 29.700 0.068 0.000 0.930 19 E HN 0.268 nan 8.360 nan 0.000 0.496 20 Q N 0.356 120.164 119.800 0.013 0.000 2.171 20 Q HA 0.043 4.383 4.340 -0.000 0.000 0.218 20 Q C -0.682 175.305 176.000 -0.021 0.000 0.822 20 Q CA -0.054 55.749 55.803 0.001 0.000 0.987 20 Q CB 0.674 29.416 28.738 0.008 0.000 1.144 20 Q HN 0.026 nan 8.270 nan 0.000 0.494 21 D N 0.778 121.149 120.400 -0.049 0.000 2.781 21 D HA -0.235 4.405 4.640 -0.000 0.000 0.221 21 D C -0.605 175.654 176.300 -0.069 0.000 1.224 21 D CA 0.736 54.671 54.000 -0.109 0.000 0.625 21 D CB -0.401 40.340 40.800 -0.099 0.000 0.987 21 D HN 0.365 nan 8.370 nan 0.000 0.402 22 M N -0.265 119.323 119.600 -0.021 0.000 2.228 22 M HA 0.057 4.537 4.480 -0.000 0.000 0.326 22 M C 1.144 177.494 176.300 0.084 0.000 1.122 22 M CA 0.208 55.523 55.300 0.025 0.000 1.161 22 M CB 1.102 33.724 32.600 0.036 0.000 1.437 22 M HN 0.042 nan 8.290 nan 0.000 0.465 23 T N 0.400 114.998 114.554 0.073 0.000 2.909 23 T HA 0.155 4.505 4.350 -0.000 0.000 0.289 23 T C 0.916 175.666 174.700 0.083 0.000 1.005 23 T CA -0.435 61.730 62.100 0.109 0.000 1.084 23 T CB 0.912 69.814 68.868 0.056 0.000 0.975 23 T HN 0.724 nan 8.240 nan 0.000 0.509 24 Q N 2.640 122.476 119.800 0.060 0.000 2.062 24 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 24 Q C 2.576 178.556 176.000 -0.034 0.000 0.996 24 Q CA 1.881 57.642 55.803 -0.070 0.000 0.859 24 Q CB -0.620 28.037 28.738 -0.135 0.000 0.920 24 Q HN 0.904 nan 8.270 nan 0.000 0.415 25 A N 1.293 124.107 122.820 -0.009 0.000 1.940 25 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 25 A C 2.032 179.617 177.584 0.002 0.000 1.190 25 A CA 2.155 54.191 52.037 -0.002 0.000 0.647 25 A CB -0.686 18.316 19.000 0.004 0.000 0.821 25 A HN 0.455 nan 8.150 nan 0.000 0.457 26 Q N -0.814 118.991 119.800 0.007 0.000 2.016 26 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 26 Q C 2.180 178.181 176.000 0.002 0.000 0.978 26 Q CA 1.443 57.251 55.803 0.007 0.000 0.833 26 Q CB -0.322 28.424 28.738 0.013 0.000 0.895 26 Q HN 0.748 nan 8.270 nan 0.000 0.427 27 I N 1.143 121.711 120.570 -0.004 0.000 2.118 27 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 27 I C 2.435 178.540 176.117 -0.020 0.000 1.070 27 I CA 1.195 62.485 61.300 -0.017 0.000 1.327 27 I CB -0.529 37.445 38.000 -0.045 0.000 1.034 27 I HN 0.182 nan 8.210 nan 0.000 0.405 28 A N 0.503 123.310 122.820 -0.021 0.000 2.076 28 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 28 A C 2.392 179.980 177.584 0.006 0.000 1.160 28 A CA 2.021 54.054 52.037 -0.007 0.000 0.653 28 A CB -0.658 18.345 19.000 0.005 0.000 0.801 28 A HN 0.533 nan 8.150 nan 0.000 0.455 29 R N -0.559 119.943 120.500 0.004 0.000 2.051 29 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 29 R C 2.019 178.321 176.300 0.003 0.000 1.188 29 R CA 1.041 57.146 56.100 0.009 0.000 0.992 29 R CB -0.509 29.796 30.300 0.008 0.000 0.883 29 R HN 0.434 nan 8.270 nan 0.000 0.444 30 E N 0.648 120.848 120.200 0.000 0.000 2.028 30 E HA -0.251 4.099 4.350 -0.000 0.000 0.217 30 E C 1.780 178.376 176.600 -0.006 0.000 1.039 30 E CA 2.432 58.831 56.400 -0.002 0.000 0.882 30 E CB -0.238 29.461 29.700 -0.002 0.000 0.794 30 E HN 0.320 nan 8.360 nan 0.000 0.488 31 L N -0.004 121.213 121.223 -0.011 0.000 2.351 31 L HA -0.044 4.296 4.340 -0.000 0.000 0.220 31 L C 1.838 178.693 176.870 -0.025 0.000 1.127 31 L CA 1.570 56.398 54.840 -0.019 0.000 0.786 31 L CB -1.132 40.913 42.059 -0.024 0.000 0.914 31 L HN 0.544 nan 8.230 nan 0.000 0.443 32 G N -0.857 107.932 108.800 -0.017 0.000 2.176 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 32 G C 0.346 175.212 174.900 -0.057 0.000 1.024 32 G CA 0.113 45.199 45.100 -0.023 0.000 0.755 32 G HN 0.225 nan 8.290 nan 0.000 0.507 33 I N 0.173 120.716 120.570 -0.045 0.000 2.488 33 I HA 0.328 4.498 4.170 -0.000 0.000 0.299 33 I C 0.716 176.849 176.117 0.027 0.000 0.984 33 I CA -1.539 59.715 61.300 -0.078 0.000 1.250 33 I CB 0.706 38.674 38.000 -0.053 0.000 1.389 33 I HN -0.033 nan 8.210 nan 0.000 0.488 34 Y N 4.462 124.747 120.300 -0.025 0.000 2.721 34 Y HA -0.009 4.541 4.550 -0.000 0.000 0.329 34 Y C 1.749 177.628 175.900 -0.035 0.000 1.211 34 Y CA 0.114 58.199 58.100 -0.026 0.000 1.512 34 Y CB -0.081 38.365 38.460 -0.023 0.000 1.249 34 Y HN 0.506 nan 8.280 nan 0.000 0.549 35 R N 1.096 121.673 120.500 0.129 0.000 2.185 35 R HA -0.234 4.106 4.340 -0.000 0.000 0.247 35 R C 1.993 178.307 176.300 0.023 0.000 1.159 35 R CA 1.920 58.043 56.100 0.039 0.000 0.988 35 R CB -0.149 30.156 30.300 0.009 0.000 0.871 35 R HN 0.851 nan 8.270 nan 0.000 0.458 36 T N -0.965 113.623 114.554 0.057 0.000 2.942 36 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 36 T C 1.705 176.424 174.700 0.032 0.000 1.062 36 T CA 1.786 63.904 62.100 0.030 0.000 1.139 36 T CB -0.148 68.731 68.868 0.020 0.000 0.883 36 T HN 0.566 nan 8.240 nan 0.000 0.468 37 T N 0.294 114.886 114.554 0.062 0.000 2.985 37 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 37 T C 1.991 176.680 174.700 -0.019 0.000 1.076 37 T CA 0.334 62.448 62.100 0.022 0.000 1.135 37 T CB -0.373 68.506 68.868 0.018 0.000 0.890 37 T HN 0.306 nan 8.240 nan 0.000 0.480 38 I N 2.386 122.938 120.570 -0.031 0.000 2.248 38 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 38 I C 2.575 178.622 176.117 -0.117 0.000 1.107 38 I CA 1.254 62.506 61.300 -0.080 0.000 1.373 38 I CB -1.231 36.713 38.000 -0.093 0.000 1.055 38 I HN 0.317 nan 8.210 nan 0.000 0.418 39 S N -0.008 115.635 115.700 -0.095 0.000 2.395 39 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 39 S C 2.068 176.631 174.600 -0.061 0.000 1.027 39 S CA 0.562 58.701 58.200 -0.102 0.000 0.965 39 S CB -0.206 62.951 63.200 -0.072 0.000 0.812 39 S HN 0.381 nan 8.310 nan 0.000 0.482 40 R N 1.161 121.640 120.500 -0.035 0.000 2.081 40 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 40 R C 2.068 178.356 176.300 -0.020 0.000 1.131 40 R CA 1.091 57.180 56.100 -0.018 0.000 0.960 40 R CB -0.373 29.924 30.300 -0.005 0.000 0.856 40 R HN 0.360 nan 8.270 nan 0.000 0.436 41 L N 0.630 121.834 121.223 -0.031 0.000 2.093 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 41 L C 2.404 179.263 176.870 -0.018 0.000 1.085 41 L CA 0.889 55.715 54.840 -0.024 0.000 0.755 41 L CB -0.297 41.742 42.059 -0.032 0.000 0.904 41 L HN 0.299 nan 8.230 nan 0.000 0.435 42 L N -0.446 120.747 121.223 -0.049 0.000 1.988 42 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 42 L C 2.639 179.524 176.870 0.025 0.000 1.071 42 L CA 1.145 55.973 54.840 -0.021 0.000 0.744 42 L CB -0.562 41.421 42.059 -0.127 0.000 0.893 42 L HN 0.151 nan 8.230 nan 0.000 0.433 43 K N 0.553 120.956 120.400 0.005 0.000 2.052 43 K HA -0.286 4.034 4.320 -0.000 0.000 0.215 43 K C 2.201 178.817 176.600 0.026 0.000 1.053 43 K CA 1.963 58.262 56.287 0.020 0.000 0.934 43 K CB -0.288 32.216 32.500 0.008 0.000 0.717 43 K HN 0.058 nan 8.250 nan 0.000 0.450 44 R N -0.831 119.680 120.500 0.017 0.000 2.082 44 R HA -0.116 4.223 4.340 -0.000 0.000 0.234 44 R C 2.310 178.627 176.300 0.028 0.000 1.136 44 R CA 2.057 58.167 56.100 0.018 0.000 0.935 44 R CB -1.048 29.258 30.300 0.011 0.000 0.842 44 R HN 0.405 nan 8.270 nan 0.000 0.430 45 G N 0.579 109.401 108.800 0.037 0.000 2.545 45 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.222 45 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.222 45 G C 1.413 176.343 174.900 0.050 0.000 1.126 45 G CA 1.260 46.391 45.100 0.052 0.000 0.754 45 G HN 0.388 nan 8.290 nan 0.000 0.583 46 R N -0.061 120.473 120.500 0.057 0.000 2.080 46 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 46 R C 2.473 178.790 176.300 0.028 0.000 1.107 46 R CA 0.852 56.978 56.100 0.043 0.000 0.980 46 R CB -0.268 30.068 30.300 0.059 0.000 0.879 46 R HN 0.435 nan 8.270 nan 0.000 0.439 47 E N 1.151 121.368 120.200 0.028 0.000 2.160 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 47 E C 1.422 178.031 176.600 0.016 0.000 0.991 47 E CA 1.086 57.499 56.400 0.020 0.000 0.810 47 E CB 0.064 29.775 29.700 0.018 0.000 0.742 47 E HN 0.380 nan 8.360 nan 0.000 0.466 48 Q N -0.849 118.961 119.800 0.016 0.000 2.246 48 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 48 Q C 0.708 176.715 176.000 0.011 0.000 0.883 48 Q CA 0.266 56.077 55.803 0.013 0.000 0.952 48 Q CB 1.135 29.880 28.738 0.012 0.000 1.078 48 Q HN 0.390 nan 8.270 nan 0.000 0.493 49 G N 1.254 110.060 108.800 0.011 0.000 2.175 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 49 G C 0.765 175.667 174.900 0.004 0.000 0.979 49 G CA 0.535 45.638 45.100 0.005 0.000 0.663 49 G HN 0.472 nan 8.290 nan 0.000 0.533 50 I N -0.849 119.728 120.570 0.011 0.000 2.454 50 I HA -0.016 4.153 4.170 -0.000 0.000 0.254 50 I C 0.904 177.025 176.117 0.008 0.000 1.156 50 I CA 1.064 62.372 61.300 0.013 0.000 1.433 50 I CB -0.071 37.944 38.000 0.025 0.000 1.082 50 I HN 0.122 nan 8.210 nan 0.000 0.432 51 V N 0.383 120.299 119.914 0.003 0.000 2.577 51 V HA 0.306 4.426 4.120 -0.000 0.000 0.303 51 V C -0.211 175.853 176.094 -0.051 0.000 1.042 51 V CA -0.529 61.752 62.300 -0.031 0.000 0.872 51 V CB 2.059 33.882 31.823 0.001 0.000 0.998 51 V HN 0.280 nan 8.190 nan 0.000 0.423 52 T N 3.778 118.279 114.554 -0.088 0.000 2.863 52 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 52 T C -0.888 173.744 174.700 -0.114 0.000 1.009 52 T CA -0.600 61.456 62.100 -0.072 0.000 0.989 52 T CB 1.601 70.441 68.868 -0.047 0.000 1.004 52 T HN 0.386 nan 8.240 nan 0.000 0.455 53 I N 2.511 123.031 120.570 -0.084 0.000 2.448 53 I HA 0.519 4.688 4.170 -0.000 0.000 0.281 53 I C 0.090 176.169 176.117 -0.064 0.000 1.027 53 I CA -1.181 60.060 61.300 -0.098 0.000 1.111 53 I CB 1.506 39.455 38.000 -0.085 0.000 1.236 53 I HN 0.936 nan 8.210 nan 0.000 0.452 54 A N 7.815 130.589 122.820 -0.077 0.000 2.260 54 A HA 0.624 4.944 4.320 -0.000 0.000 0.308 54 A C -0.522 176.995 177.584 -0.113 0.000 1.254 54 A CA -0.406 51.593 52.037 -0.063 0.000 0.874 54 A CB 0.730 19.701 19.000 -0.049 0.000 1.153 54 A HN 0.782 nan 8.150 nan 0.000 0.527 55 I N 3.111 123.594 120.570 -0.144 0.000 2.328 55 I HA 0.280 4.449 4.170 -0.000 0.000 0.287 55 I C -0.894 174.989 176.117 -0.391 0.000 1.012 55 I CA -0.831 60.278 61.300 -0.318 0.000 1.195 55 I CB 0.856 38.591 38.000 -0.441 0.000 1.350 55 I HN 0.540 nan 8.210 nan 0.000 0.464 56 N N 7.736 126.263 118.700 -0.288 0.000 2.555 56 N HA 0.086 4.826 4.740 -0.000 0.000 0.244 56 N C 0.177 175.629 175.510 -0.098 0.000 1.114 56 N CA -0.048 52.934 53.050 -0.114 0.000 0.963 56 N CB 0.491 38.980 38.487 0.003 0.000 1.276 56 N HN 0.647 nan 8.380 nan 0.000 0.510 57 Y N 0.733 121.052 120.300 0.032 0.000 2.181 57 Y HA -0.184 4.365 4.550 -0.000 0.000 0.288 57 Y C 0.941 176.879 175.900 0.064 0.000 1.146 57 Y CA 0.911 59.031 58.100 0.034 0.000 1.164 57 Y CB 0.043 38.514 38.460 0.018 0.000 0.982 57 Y HN 0.405 nan 8.280 nan 0.000 0.515 58 D N -0.963 119.560 120.400 0.206 0.000 2.994 58 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 58 D C -0.781 175.597 176.300 0.130 0.000 1.195 58 D CA -0.252 53.832 54.000 0.139 0.000 0.957 58 D CB -1.350 39.510 40.800 0.099 0.000 1.105 58 D HN 0.279 nan 8.370 nan 0.000 0.477 59 Y N 1.135 121.438 120.300 0.005 0.000 2.304 59 Y HA 0.290 4.840 4.550 -0.000 0.000 0.328 59 Y C -0.153 175.746 175.900 -0.002 0.000 1.123 59 Y CA -0.833 57.254 58.100 -0.023 0.000 1.218 59 Y CB 0.935 39.346 38.460 -0.081 0.000 1.207 59 Y HN 0.049 nan 8.280 nan 0.000 0.495 60 N N 5.784 124.133 118.700 -0.584 0.000 2.621 60 N HA 0.050 4.790 4.740 -0.000 0.000 0.237 60 N C 0.521 175.652 175.510 -0.631 0.000 0.997 60 N CA -0.063 52.722 53.050 -0.440 0.000 0.918 60 N CB 0.906 39.250 38.487 -0.238 0.000 1.122 60 N HN 1.043 nan 8.380 nan 0.000 0.510 61 E N 3.321 123.286 120.200 -0.390 0.000 2.038 61 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 61 E C 0.764 177.374 176.600 0.016 0.000 1.000 61 E CA 1.440 57.771 56.400 -0.115 0.000 0.803 61 E CB 0.193 29.950 29.700 0.096 0.000 0.750 61 E HN 0.511 nan 8.360 nan 0.000 0.448 62 N N 0.763 119.448 118.700 -0.024 0.000 2.013 62 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 62 N C 1.986 177.477 175.510 -0.031 0.000 1.051 62 N CA 1.238 54.275 53.050 -0.021 0.000 0.851 62 N CB -0.834 37.609 38.487 -0.073 0.000 1.044 62 N HN 0.178 nan 8.380 nan 0.000 0.422 63 L N 0.320 121.498 121.223 -0.074 0.000 2.054 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 63 L C 2.228 179.093 176.870 -0.009 0.000 1.081 63 L CA 1.852 56.653 54.840 -0.065 0.000 0.780 63 L CB -0.915 41.090 42.059 -0.089 0.000 0.893 63 L HN 0.388 nan 8.230 nan 0.000 0.438 64 W N -0.129 121.055 121.300 -0.192 0.000 2.354 64 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 64 W C 2.366 178.861 176.519 -0.041 0.000 1.206 64 W CA 2.233 59.513 57.345 -0.108 0.000 1.290 64 W CB -0.442 28.964 29.460 -0.090 0.000 1.152 64 W HN 0.157 nan 8.180 nan 0.000 0.489 65 L N 0.646 121.887 121.223 0.030 0.000 2.089 65 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 65 L C 2.414 179.167 176.870 -0.195 0.000 1.079 65 L CA 2.058 56.813 54.840 -0.142 0.000 0.758 65 L CB -1.055 41.026 42.059 0.037 0.000 0.891 65 L HN 0.139 nan 8.230 nan 0.000 0.433 66 E N -0.140 119.982 120.200 -0.129 0.000 2.038 66 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 66 E C 2.221 178.733 176.600 -0.146 0.000 1.000 66 E CA 1.533 57.866 56.400 -0.111 0.000 0.803 66 E CB -0.214 29.435 29.700 -0.085 0.000 0.750 66 E HN 0.594 nan 8.360 nan 0.000 0.448 67 Q N 0.341 120.025 119.800 -0.193 0.000 2.135 67 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 67 Q C 2.313 178.150 176.000 -0.272 0.000 0.981 67 Q CA 1.057 56.739 55.803 -0.201 0.000 0.856 67 Q CB -0.027 28.598 28.738 -0.188 0.000 0.902 67 Q HN 0.204 nan 8.270 nan 0.000 0.425 68 Q N 0.483 120.008 119.800 -0.458 0.000 2.084 68 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 68 Q C 2.189 178.046 176.000 -0.238 0.000 0.978 68 Q CA 1.200 56.718 55.803 -0.475 0.000 0.844 68 Q CB -0.256 28.011 28.738 -0.784 0.000 0.898 68 Q HN 0.443 nan 8.270 nan 0.000 0.426 69 L N 0.346 121.487 121.223 -0.136 0.000 2.027 69 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 69 L C 2.395 179.313 176.870 0.080 0.000 1.074 69 L CA 1.220 56.093 54.840 0.057 0.000 0.745 69 L CB -0.295 41.801 42.059 0.062 0.000 0.898 69 L HN 0.181 nan 8.230 nan 0.000 0.433 70 K N -0.465 119.927 120.400 -0.013 0.000 2.063 70 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 70 K C 2.163 178.747 176.600 -0.027 0.000 1.048 70 K CA 1.450 57.734 56.287 -0.005 0.000 0.928 70 K CB -0.166 32.313 32.500 -0.034 0.000 0.713 70 K HN 0.285 nan 8.250 nan 0.000 0.442 71 Q N 1.121 120.870 119.800 -0.085 0.000 2.020 71 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 71 Q C 2.188 178.102 176.000 -0.143 0.000 0.982 71 Q CA 1.648 57.390 55.803 -0.103 0.000 0.838 71 Q CB 0.041 28.703 28.738 -0.126 0.000 0.899 71 Q HN 0.163 nan 8.270 nan 0.000 0.423 72 K N -0.711 119.547 120.400 -0.235 0.000 2.103 72 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 72 K C 1.087 177.347 176.600 -0.567 0.000 1.048 72 K CA 1.447 57.448 56.287 -0.476 0.000 0.930 72 K CB 0.029 32.080 32.500 -0.748 0.000 0.716 72 K HN 0.177 nan 8.250 nan 0.000 0.444 73 F N -0.815 119.104 119.950 -0.051 0.000 2.682 73 F HA 0.291 4.818 4.527 0.000 0.000 0.308 73 F C 0.888 176.658 175.800 -0.049 0.000 1.093 73 F CA 0.031 58.002 58.000 -0.048 0.000 1.244 73 F CB 1.367 40.323 39.000 -0.073 0.000 1.052 73 F HN 0.151 nan 8.300 nan 0.000 0.573 74 G N 2.333 111.180 108.800 0.079 0.000 2.314 74 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 74 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 74 G C -0.123 174.805 174.900 0.046 0.000 1.059 74 G CA -0.213 44.911 45.100 0.039 0.000 0.982 74 G HN 0.280 nan 8.290 nan 0.000 0.505 75 L N -0.812 120.444 121.223 0.055 0.000 2.375 75 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 75 L C 1.786 178.674 176.870 0.030 0.000 1.107 75 L CA -0.791 54.070 54.840 0.036 0.000 0.806 75 L CB 0.943 43.017 42.059 0.026 0.000 1.146 75 L HN 0.079 nan 8.230 nan 0.000 0.447 76 K N 0.978 121.407 120.400 0.049 0.000 2.365 76 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 76 K C 0.024 176.645 176.600 0.036 0.000 1.045 76 K CA 0.828 57.161 56.287 0.077 0.000 0.962 76 K CB 0.304 32.916 32.500 0.188 0.000 0.759 76 K HN 0.541 nan 8.250 nan 0.000 0.469 77 E N -2.138 118.061 120.200 -0.003 0.000 2.403 77 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 77 E C -2.158 174.410 176.600 -0.053 0.000 1.101 77 E CA -0.483 55.889 56.400 -0.047 0.000 0.856 77 E CB 1.902 31.538 29.700 -0.107 0.000 1.303 77 E HN 0.083 nan 8.360 nan 0.000 0.441 78 A N 0.673 123.456 122.820 -0.061 0.000 2.594 78 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 78 A C -1.722 175.825 177.584 -0.061 0.000 1.061 78 A CA -0.260 51.742 52.037 -0.059 0.000 0.689 78 A CB 1.551 20.522 19.000 -0.048 0.000 1.280 78 A HN 0.870 nan 8.150 nan 0.000 0.406 79 V N 1.114 120.995 119.914 -0.056 0.000 2.525 79 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 79 V C -1.291 174.771 176.094 -0.053 0.000 1.034 79 V CA -0.469 61.796 62.300 -0.057 0.000 0.863 79 V CB 1.319 33.122 31.823 -0.034 0.000 0.999 79 V HN 1.052 nan 8.190 nan 0.000 0.423 80 V N 6.120 125.991 119.914 -0.071 0.000 2.435 80 V HA 0.959 5.079 4.120 -0.000 0.000 0.290 80 V C 0.674 176.712 176.094 -0.095 0.000 1.030 80 V CA 0.365 62.632 62.300 -0.055 0.000 0.881 80 V CB 1.201 33.002 31.823 -0.037 0.000 0.983 80 V HN 1.364 nan 8.190 nan 0.000 0.445 81 A N 3.763 126.556 122.820 -0.046 0.000 2.435 81 A HA 1.042 5.362 4.320 -0.000 0.000 0.296 81 A C -0.288 177.305 177.584 0.014 0.000 1.147 81 A CA -0.386 51.626 52.037 -0.042 0.000 0.775 81 A CB 2.093 21.172 19.000 0.132 0.000 1.340 81 A HN 1.094 nan 8.150 nan 0.000 0.427 82 S N -1.473 114.254 115.700 0.046 0.000 2.596 82 S HA 0.960 5.430 4.470 -0.000 0.000 0.270 82 S C -0.289 174.352 174.600 0.068 0.000 1.155 82 S CA 0.046 58.275 58.200 0.050 0.000 0.827 82 S CB 1.118 64.336 63.200 0.031 0.000 1.130 82 S HN 2.304 nan 8.310 nan 0.000 0.467 89 E N 0.331 120.546 120.200 0.025 0.000 2.576 89 E HA 0.180 4.530 4.350 -0.000 0.000 0.214 89 E C 1.333 177.952 176.600 0.032 0.000 0.859 89 E CA 0.884 57.304 56.400 0.032 0.000 1.399 89 E CB 0.090 29.813 29.700 0.038 0.000 1.374 89 E HN 0.470 nan 8.360 nan 0.000 0.718 90 E N 0.812 121.029 120.200 0.028 0.000 2.338 90 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 90 E C 1.736 178.354 176.600 0.029 0.000 1.007 90 E CA 1.132 57.548 56.400 0.027 0.000 0.849 90 E CB 0.012 29.726 29.700 0.024 0.000 0.774 90 E HN 0.413 nan 8.360 nan 0.000 0.506 91 Q N 0.311 120.129 119.800 0.030 0.000 2.378 91 Q HA 0.013 4.352 4.340 -0.000 0.000 0.216 91 Q C 1.846 177.868 176.000 0.038 0.000 0.892 91 Q CA -0.131 55.694 55.803 0.035 0.000 0.931 91 Q CB 0.318 29.076 28.738 0.034 0.000 1.086 91 Q HN 0.174 nan 8.270 nan 0.000 0.528 92 L N 0.408 121.651 121.223 0.033 0.000 2.191 92 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 92 L C 2.079 178.970 176.870 0.036 0.000 1.103 92 L CA 1.695 56.556 54.840 0.034 0.000 0.769 92 L CB -0.654 41.426 42.059 0.035 0.000 0.908 92 L HN 0.140 nan 8.230 nan 0.000 0.438 93 S N -1.171 114.549 115.700 0.032 0.000 2.387 93 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 93 S C 2.153 176.756 174.600 0.005 0.000 1.026 93 S CA 0.912 59.124 58.200 0.020 0.000 0.972 93 S CB -0.201 63.010 63.200 0.017 0.000 0.814 93 S HN 0.611 nan 8.310 nan 0.000 0.477 94 A N 1.487 124.326 122.820 0.031 0.000 1.902 94 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 94 A C 2.203 179.855 177.584 0.114 0.000 1.181 94 A CA 1.657 53.731 52.037 0.063 0.000 0.623 94 A CB -0.653 18.420 19.000 0.121 0.000 0.818 94 A HN 0.606 nan 8.150 nan 0.000 0.443 95 M N -0.617 119.042 119.600 0.097 0.000 2.086 95 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 95 M C 2.356 178.690 176.300 0.057 0.000 1.067 95 M CA 1.468 56.825 55.300 0.095 0.000 1.116 95 M CB -0.714 31.919 32.600 0.054 0.000 1.348 95 M HN 0.510 nan 8.290 nan 0.000 0.407 96 G N 0.004 108.819 108.800 0.026 0.000 2.476 96 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 96 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 96 G C 1.397 176.281 174.900 -0.027 0.000 1.164 96 G CA 0.916 46.022 45.100 0.010 0.000 0.768 96 G HN 0.530 nan 8.290 nan 0.000 0.560 97 Q N -0.690 119.048 119.800 -0.104 0.000 2.079 97 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 97 Q C 2.344 178.222 176.000 -0.204 0.000 0.974 97 Q CA 1.443 57.126 55.803 -0.200 0.000 0.840 97 Q CB -0.189 28.337 28.738 -0.353 0.000 0.898 97 Q HN 0.731 nan 8.270 nan 0.000 0.430 98 H N -0.518 118.550 119.070 -0.003 0.000 2.403 98 H HA 0.016 4.572 4.556 -0.000 0.000 0.298 98 H C 2.208 177.523 175.328 -0.021 0.000 1.059 98 H CA 0.814 56.854 56.048 -0.013 0.000 1.363 98 H CB -0.248 29.506 29.762 -0.014 0.000 1.410 98 H HN 0.345 nan 8.280 nan 0.000 0.528 99 G N 0.923 109.776 108.800 0.089 0.000 2.491 99 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 99 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 99 G C 1.980 176.886 174.900 0.009 0.000 1.180 99 G CA 1.166 46.284 45.100 0.030 0.000 0.774 99 G HN 0.507 nan 8.290 nan 0.000 0.562 100 A N 0.533 123.357 122.820 0.008 0.000 1.927 100 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 100 A C 2.494 180.077 177.584 -0.002 0.000 1.185 100 A CA 1.768 53.808 52.037 0.004 0.000 0.639 100 A CB -0.488 18.511 19.000 -0.002 0.000 0.820 100 A HN 0.399 nan 8.150 nan 0.000 0.451 101 L N -1.404 119.819 121.223 0.001 0.000 2.056 101 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 101 L C 2.534 179.396 176.870 -0.013 0.000 1.078 101 L CA 1.151 55.993 54.840 0.003 0.000 0.749 101 L CB -0.580 41.495 42.059 0.027 0.000 0.901 101 L HN 0.475 nan 8.230 nan 0.000 0.433 102 L N -0.431 120.780 121.223 -0.020 0.000 2.012 102 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 102 L C 2.350 179.164 176.870 -0.093 0.000 1.073 102 L CA 1.743 56.543 54.840 -0.067 0.000 0.748 102 L CB -0.422 41.592 42.059 -0.075 0.000 0.891 102 L HN -0.064 nan 8.230 nan 0.000 0.431 103 V N -0.217 119.659 119.914 -0.065 0.000 2.515 103 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 103 V C 2.348 178.421 176.094 -0.035 0.000 1.058 103 V CA 1.774 64.037 62.300 -0.062 0.000 1.064 103 V CB -0.673 31.128 31.823 -0.036 0.000 0.675 103 V HN 0.569 nan 8.190 nan 0.000 0.461 104 D N 0.335 120.723 120.400 -0.020 0.000 2.097 104 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 104 D C 2.350 178.643 176.300 -0.012 0.000 0.984 104 D CA 1.234 55.230 54.000 -0.006 0.000 0.826 104 D CB -0.173 40.627 40.800 -0.002 0.000 0.973 104 D HN 0.288 nan 8.370 nan 0.000 0.460 105 R N -0.252 120.231 120.500 -0.028 0.000 2.152 105 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 105 R C 1.874 178.154 176.300 -0.033 0.000 1.117 105 R CA 0.684 56.766 56.100 -0.030 0.000 0.981 105 R CB -0.142 30.131 30.300 -0.044 0.000 0.870 105 R HN 0.176 nan 8.270 nan 0.000 0.451 106 L N 0.745 121.929 121.223 -0.064 0.000 2.375 106 L HA 0.153 4.493 4.340 -0.000 0.000 0.215 106 L C 0.712 177.620 176.870 0.063 0.000 1.108 106 L CA 0.644 55.446 54.840 -0.063 0.000 0.830 106 L CB -0.177 41.721 42.059 -0.268 0.000 0.959 106 L HN 0.094 nan 8.230 nan 0.000 0.457 107 L N 0.772 122.019 121.223 0.040 0.000 2.455 107 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 107 L C 0.255 177.162 176.870 0.062 0.000 1.174 107 L CA 0.250 55.127 54.840 0.060 0.000 0.869 107 L CB 0.349 42.435 42.059 0.044 0.000 1.130 107 L HN 0.201 nan 8.230 nan 0.000 0.474 108 E N 4.532 124.773 120.200 0.069 0.000 2.212 108 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 108 E C -2.381 174.249 176.600 0.049 0.000 0.902 108 E CA -2.155 54.278 56.400 0.055 0.000 0.779 108 E CB 1.554 31.287 29.700 0.055 0.000 1.172 108 E HN 0.309 nan 8.360 nan 0.000 0.409 109 P HA -0.078 nan 4.420 nan 0.000 0.264 109 P C 0.673 178.000 177.300 0.044 0.000 1.179 109 P CA 1.133 64.256 63.100 0.039 0.000 0.763 109 P CB 0.300 32.019 31.700 0.032 0.000 0.806 110 G N 1.049 109.879 108.800 0.051 0.000 2.159 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 110 G C -0.014 174.926 174.900 0.068 0.000 0.977 110 G CA -0.187 44.947 45.100 0.057 0.000 0.652 110 G HN 0.505 nan 8.290 nan 0.000 0.531 111 D N -0.096 120.345 120.400 0.069 0.000 2.339 111 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 111 D C 0.846 177.205 176.300 0.099 0.000 1.115 111 D CA 0.007 54.052 54.000 0.075 0.000 0.917 111 D CB 0.795 41.637 40.800 0.070 0.000 1.192 111 D HN 0.245 nan 8.370 nan 0.000 0.428 112 I N 3.043 123.677 120.570 0.107 0.000 2.330 112 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 112 I C -0.347 175.830 176.117 0.099 0.000 1.025 112 I CA -0.675 60.709 61.300 0.138 0.000 1.197 112 I CB 0.653 38.773 38.000 0.200 0.000 1.358 112 I HN 0.083 nan 8.210 nan 0.000 0.467 113 I N 5.644 126.270 120.570 0.094 0.000 2.395 113 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 113 I C 0.959 177.077 176.117 0.003 0.000 1.023 113 I CA 0.089 61.380 61.300 -0.015 0.000 1.350 113 I CB 0.947 38.908 38.000 -0.065 0.000 1.409 113 I HN 0.487 nan 8.210 nan 0.000 0.507 114 G N 5.182 113.899 108.800 -0.139 0.000 2.417 114 G HA2 0.738 4.698 3.960 -0.000 0.000 0.334 114 G HA3 0.738 4.698 3.960 -0.000 0.000 0.334 114 G C -1.149 173.563 174.900 -0.315 0.000 1.150 114 G CA -0.370 44.709 45.100 -0.034 0.000 0.923 114 G HN 0.350 nan 8.290 nan 0.000 0.485 115 F N -0.081 119.886 119.950 0.028 0.000 2.563 115 F HA 0.646 5.173 4.527 0.000 0.000 0.316 115 F C 0.692 176.497 175.800 0.007 0.000 1.076 115 F CA -0.650 57.365 58.000 0.024 0.000 0.921 115 F CB 2.696 41.734 39.000 0.063 0.000 1.209 115 F HN 0.536 nan 8.300 nan 0.000 0.462 116 S N 1.440 117.222 115.700 0.136 0.000 2.667 116 S HA 0.533 5.003 4.470 -0.000 0.000 0.292 116 S C -1.104 173.579 174.600 0.139 0.000 1.108 116 S CA -0.668 57.538 58.200 0.011 0.000 0.992 116 S CB 0.741 63.806 63.200 -0.225 0.000 1.269 116 S HN 0.644 nan 8.310 nan 0.000 0.528 117 W N -0.106 121.257 121.300 0.106 0.000 2.758 117 W HA 0.672 5.333 4.660 0.002 0.000 0.355 117 W C 0.036 176.620 176.519 0.108 0.000 1.223 117 W CA -0.486 56.934 57.345 0.124 0.000 1.182 117 W CB -0.285 29.233 29.460 0.096 0.000 1.464 117 W HN 1.131 nan 8.180 nan 0.000 0.630 118 G N 0.640 109.833 108.800 0.655 0.000 2.603 118 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 118 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 118 G C 0.143 175.105 174.900 0.103 0.000 1.286 118 G CA -0.057 45.293 45.100 0.417 0.000 0.871 118 G HN 0.867 nan 8.290 nan 0.000 0.568 119 R N 0.086 120.453 120.500 -0.221 0.000 2.139 119 R HA -0.001 4.339 4.340 -0.000 0.000 0.243 119 R C 3.056 179.385 176.300 0.050 0.000 1.145 119 R CA 3.139 59.160 56.100 -0.131 0.000 0.976 119 R CB -0.514 29.657 30.300 -0.215 0.000 0.866 119 R HN 1.134 nan 8.270 nan 0.000 0.449 120 A N -0.384 122.449 122.820 0.022 0.000 1.855 120 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 120 A C 2.193 179.812 177.584 0.059 0.000 1.191 120 A CA 1.610 53.663 52.037 0.026 0.000 0.613 120 A CB -0.504 18.486 19.000 -0.016 0.000 0.829 120 A HN 0.191 nan 8.150 nan 0.000 0.442 121 V N 0.240 120.200 119.914 0.078 0.000 2.427 121 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 121 V C 2.609 178.803 176.094 0.167 0.000 1.051 121 V CA 2.196 64.569 62.300 0.121 0.000 1.048 121 V CB -0.971 30.940 31.823 0.146 0.000 0.666 121 V HN 0.695 nan 8.190 nan 0.000 0.456 122 R N 0.844 121.465 120.500 0.201 0.000 2.081 122 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 122 R C 2.583 178.972 176.300 0.150 0.000 1.131 122 R CA 1.868 58.091 56.100 0.206 0.000 0.960 122 R CB -0.541 29.944 30.300 0.307 0.000 0.856 122 R HN 0.508 nan 8.270 nan 0.000 0.436 123 S N 0.349 116.130 115.700 0.136 0.000 2.368 123 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 123 S C 1.951 176.593 174.600 0.071 0.000 1.030 123 S CA 1.322 59.579 58.200 0.094 0.000 0.999 123 S CB -0.385 62.862 63.200 0.077 0.000 0.844 123 S HN 0.516 nan 8.310 nan 0.000 0.459 124 L N 1.103 122.371 121.223 0.075 0.000 2.056 124 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 124 L C 2.344 179.260 176.870 0.076 0.000 1.078 124 L CA 1.566 56.444 54.840 0.063 0.000 0.749 124 L CB -0.425 41.669 42.059 0.058 0.000 0.901 124 L HN 0.277 nan 8.230 nan 0.000 0.433 125 V N 0.097 120.078 119.914 0.112 0.000 2.358 125 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 125 V C 2.464 178.595 176.094 0.062 0.000 1.047 125 V CA 1.531 63.898 62.300 0.111 0.000 1.035 125 V CB -0.611 31.285 31.823 0.123 0.000 0.658 125 V HN 0.451 nan 8.190 nan 0.000 0.452 126 E N 0.372 120.607 120.200 0.058 0.000 2.333 126 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 126 E C 1.343 177.955 176.600 0.020 0.000 1.010 126 E CA 1.216 57.638 56.400 0.036 0.000 0.841 126 E CB -0.377 29.349 29.700 0.044 0.000 0.757 126 E HN 0.694 nan 8.360 nan 0.000 0.508 127 N N -0.880 117.833 118.700 0.021 0.000 2.171 127 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 127 N C -0.100 175.411 175.510 0.003 0.000 1.184 127 N CA -0.179 52.873 53.050 0.002 0.000 0.888 127 N CB 0.718 39.197 38.487 -0.013 0.000 1.038 127 N HN -0.037 nan 8.380 nan 0.000 0.517 128 L N 1.577 122.811 121.223 0.018 0.000 2.483 128 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 128 L C -2.021 174.851 176.870 0.005 0.000 1.220 128 L CA -1.305 53.546 54.840 0.019 0.000 0.833 128 L CB 0.108 42.189 42.059 0.037 0.000 1.102 128 L HN -0.121 nan 8.230 nan 0.000 0.490 129 P HA 0.107 nan 4.420 nan 0.000 0.282 129 P C -0.983 176.314 177.300 -0.005 0.000 1.262 129 P CA -0.552 62.547 63.100 -0.003 0.000 0.773 129 P CB 0.828 32.528 31.700 -0.001 0.000 0.879 130 Q N 3.968 123.762 119.800 -0.009 0.000 2.271 130 Q HA 0.071 4.411 4.340 -0.000 0.000 0.273 130 Q C -0.256 175.737 176.000 -0.011 0.000 1.051 130 Q CA 0.653 56.447 55.803 -0.014 0.000 0.901 130 Q CB 0.123 28.852 28.738 -0.015 0.000 1.174 130 Q HN 0.196 nan 8.270 nan 0.000 0.385 131 R N 2.398 122.890 120.500 -0.014 0.000 2.643 131 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 131 R C 0.389 176.682 176.300 -0.012 0.000 0.995 131 R CA -0.554 55.540 56.100 -0.009 0.000 1.032 131 R CB 1.265 31.561 30.300 -0.006 0.000 1.126 131 R HN 0.675 nan 8.270 nan 0.000 0.505 132 S N 0.361 116.057 115.700 -0.008 0.000 2.483 132 S HA 0.074 4.543 4.470 -0.000 0.000 0.221 132 S C 0.169 174.765 174.600 -0.007 0.000 1.030 132 S CA 0.296 58.491 58.200 -0.007 0.000 0.925 132 S CB 0.392 63.589 63.200 -0.004 0.000 0.795 132 S HN 0.437 nan 8.310 nan 0.000 0.511 133 Q N 0.586 120.383 119.800 -0.005 0.000 2.433 133 Q HA 0.502 4.842 4.340 -0.000 0.000 0.279 133 Q C -0.723 175.275 176.000 -0.003 0.000 1.105 133 Q CA -0.527 55.274 55.803 -0.003 0.000 0.815 133 Q CB 1.624 30.363 28.738 0.001 0.000 1.403 133 Q HN 0.117 nan 8.270 nan 0.000 0.435 134 S N 0.530 116.229 115.700 -0.002 0.000 2.525 134 S HA 0.016 4.486 4.470 -0.000 0.000 0.285 134 S C 0.738 175.343 174.600 0.008 0.000 1.283 134 S CA -0.159 58.041 58.200 0.000 0.000 1.072 134 S CB 0.327 63.529 63.200 0.003 0.000 0.867 134 S HN 0.514 nan 8.310 nan 0.000 0.492 135 R N 2.785 123.291 120.500 0.011 0.000 2.339 135 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 135 R C 0.496 176.813 176.300 0.028 0.000 1.018 135 R CA 0.409 56.521 56.100 0.020 0.000 1.036 135 R CB -0.500 29.813 30.300 0.023 0.000 0.899 135 R HN 0.868 nan 8.270 nan 0.000 0.473 136 Q N -0.554 119.263 119.800 0.028 0.000 2.494 136 Q HA -0.142 4.198 4.340 -0.000 0.000 0.272 136 Q C -0.182 175.849 176.000 0.052 0.000 1.145 136 Q CA 0.768 56.594 55.803 0.038 0.000 0.943 136 Q CB -1.846 26.913 28.738 0.036 0.000 1.338 136 Q HN 0.298 nan 8.270 nan 0.000 0.492 137 V N -3.121 116.825 119.914 0.054 0.000 3.096 137 V HA 0.820 4.940 4.120 -0.000 0.000 0.319 137 V C 0.234 176.378 176.094 0.082 0.000 1.103 137 V CA -1.094 61.250 62.300 0.073 0.000 1.016 137 V CB 2.248 34.116 31.823 0.074 0.000 1.090 137 V HN 0.210 nan 8.190 nan 0.000 0.449 138 I N 0.697 121.331 120.570 0.107 0.000 2.478 138 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 138 I C -0.823 175.365 176.117 0.118 0.000 1.042 138 I CA -0.182 61.182 61.300 0.106 0.000 1.067 138 I CB 1.780 39.870 38.000 0.149 0.000 1.233 138 I HN 0.648 nan 8.210 nan 0.000 0.431 139 C N 6.420 125.781 119.300 0.102 0.000 2.330 139 C HA 0.742 5.202 4.460 -0.000 0.000 0.344 139 C C 0.309 175.381 174.990 0.136 0.000 1.273 139 C CA -0.572 58.572 59.018 0.211 0.000 1.879 139 C CB 0.674 28.477 27.740 0.105 0.000 2.376 139 C HN 0.590 nan 8.230 nan 0.000 0.534 140 V N 1.881 121.949 119.914 0.256 0.000 3.114 140 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 140 V C -3.142 173.165 176.094 0.354 0.000 1.168 140 V CA -2.373 60.051 62.300 0.206 0.000 1.015 140 V CB 2.082 33.967 31.823 0.104 0.000 1.050 140 V HN 0.631 nan 8.190 nan 0.000 0.433 141 P HA 0.486 nan 4.420 nan 0.000 0.279 141 P C 0.347 177.876 177.300 0.383 0.000 1.239 141 P CA -0.247 63.053 63.100 0.333 0.000 0.789 141 P CB 0.676 32.541 31.700 0.275 0.000 0.933 142 I N -0.018 120.632 120.570 0.133 0.000 3.877 142 I HA 0.572 4.742 4.170 -0.000 0.000 0.332 142 I C -0.130 175.784 176.117 -0.338 0.000 1.525 142 I CA -0.212 60.896 61.300 -0.320 0.000 1.146 142 I CB -0.033 37.707 38.000 -0.434 0.000 1.137 142 I HN 0.099 nan 8.210 nan 0.000 0.424 143 I N -0.050 120.579 120.570 0.098 0.000 2.882 143 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 143 I C 0.386 176.690 176.117 0.311 0.000 1.462 143 I CA -0.309 61.102 61.300 0.185 0.000 1.000 143 I CB 1.948 40.033 38.000 0.142 0.000 1.340 143 I HN 0.071 nan 8.210 nan 0.000 0.462 144 G N 2.924 111.941 108.800 0.361 0.000 2.570 144 G HA2 0.499 4.459 3.960 -0.000 0.000 0.276 144 G HA3 0.499 4.459 3.960 -0.000 0.000 0.276 144 G C 0.094 175.030 174.900 0.062 0.000 1.346 144 G CA -0.211 45.031 45.100 0.236 0.000 1.034 144 G HN 0.991 nan 8.290 nan 0.000 0.512 145 G N -1.323 107.470 108.800 -0.012 0.000 2.539 145 G HA2 0.430 4.390 3.960 -0.000 0.000 0.258 145 G HA3 0.430 4.390 3.960 -0.000 0.000 0.258 145 G C -1.535 173.228 174.900 -0.229 0.000 1.202 145 G CA -0.694 44.298 45.100 -0.180 0.000 0.851 145 G HN 0.317 nan 8.290 nan 0.000 0.556 146 P HA 0.058 nan 4.420 nan 0.000 0.233 146 P C 0.504 177.675 177.300 -0.214 0.000 1.167 146 P CA 0.395 63.274 63.100 -0.369 0.000 0.770 146 P CB 0.293 31.753 31.700 -0.399 0.000 0.837 147 S N -1.260 114.366 115.700 -0.124 0.000 3.628 147 S HA -0.100 4.369 4.470 -0.000 0.000 0.373 147 S C 1.357 175.930 174.600 -0.046 0.000 0.968 147 S CA 0.749 58.917 58.200 -0.054 0.000 1.215 147 S CB -2.241 60.933 63.200 -0.043 0.000 0.912 147 S HN 0.631 nan 8.310 nan 0.000 0.495 148 G N 0.548 109.325 108.800 -0.037 0.000 2.267 148 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 148 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 148 G C 0.749 175.641 174.900 -0.013 0.000 0.998 148 G CA 0.663 45.755 45.100 -0.014 0.000 0.620 148 G HN 0.542 nan 8.290 nan 0.000 0.529 149 K N 0.032 120.414 120.400 -0.030 0.000 2.515 149 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 149 K C 1.134 177.768 176.600 0.058 0.000 1.038 149 K CA 0.612 56.930 56.287 0.052 0.000 0.967 149 K CB -0.058 32.509 32.500 0.111 0.000 0.780 149 K HN 0.540 nan 8.250 nan 0.000 0.483 150 L N 0.649 121.858 121.223 -0.023 0.000 2.371 150 L HA 0.276 4.616 4.340 -0.000 0.000 0.262 150 L C 0.226 177.133 176.870 0.063 0.000 1.006 150 L CA -0.884 53.954 54.840 -0.003 0.000 0.818 150 L CB 2.341 44.344 42.059 -0.093 0.000 1.354 150 L HN -0.015 nan 8.230 nan 0.000 0.415 151 E N 0.287 120.578 120.200 0.151 0.000 2.422 151 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 151 E C 0.436 177.079 176.600 0.071 0.000 1.108 151 E CA -0.177 56.284 56.400 0.101 0.000 0.943 151 E CB 0.927 30.688 29.700 0.101 0.000 0.961 151 E HN 0.514 nan 8.360 nan 0.000 0.443 152 S N 1.136 116.843 115.700 0.011 0.000 2.368 152 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 152 S C 1.776 176.368 174.600 -0.013 0.000 1.029 152 S CA 1.397 59.613 58.200 0.027 0.000 0.988 152 S CB -0.168 63.026 63.200 -0.010 0.000 0.838 152 S HN 0.515 nan 8.310 nan 0.000 0.462 153 R N -0.011 120.389 120.500 -0.166 0.000 2.328 153 R HA -0.039 4.300 4.340 -0.000 0.000 0.207 153 R C 0.767 176.941 176.300 -0.210 0.000 1.056 153 R CA 1.272 57.229 56.100 -0.239 0.000 1.016 153 R CB -0.437 29.638 30.300 -0.375 0.000 0.872 153 R HN 0.376 nan 8.270 nan 0.000 0.471 154 Y N -0.327 120.045 120.300 0.120 0.000 2.444 154 Y HA 0.202 4.751 4.550 -0.000 0.000 0.249 154 Y C 0.388 176.415 175.900 0.212 0.000 1.134 154 Y CA -1.133 57.067 58.100 0.166 0.000 1.261 154 Y CB -0.470 38.084 38.460 0.158 0.000 1.143 154 Y HN 0.183 nan 8.280 nan 0.000 0.523 155 H N -0.222 118.951 119.070 0.172 0.000 2.972 155 H HA 0.006 4.562 4.556 -0.001 0.000 0.343 155 H C 1.524 176.949 175.328 0.162 0.000 1.054 155 H CA 0.296 56.416 56.048 0.121 0.000 1.412 155 H CB 1.231 31.017 29.762 0.040 0.000 1.385 155 H HN 0.078 nan 8.280 nan 0.000 0.600 156 V N 4.202 124.386 119.914 0.449 0.000 2.343 156 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 156 V C 1.568 177.870 176.094 0.346 0.000 1.051 156 V CA 2.276 64.817 62.300 0.401 0.000 1.036 156 V CB -0.447 31.577 31.823 0.335 0.000 0.654 156 V HN 0.836 nan 8.190 nan 0.000 0.451 157 N N -0.008 118.976 118.700 0.473 0.000 2.166 157 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 157 N C 1.816 177.326 175.510 0.001 0.000 1.019 157 N CA 2.006 55.110 53.050 0.090 0.000 0.856 157 N CB -0.684 37.716 38.487 -0.144 0.000 0.993 157 N HN 0.534 nan 8.380 nan 0.000 0.426 158 T N 1.989 116.543 114.554 0.001 0.000 2.708 158 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 158 T C 2.167 176.890 174.700 0.038 0.000 1.037 158 T CA 0.731 62.833 62.100 0.004 0.000 1.146 158 T CB -0.287 68.595 68.868 0.023 0.000 0.865 158 T HN 0.144 nan 8.240 nan 0.000 0.435 159 L N 0.737 121.996 121.223 0.059 0.000 2.046 159 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 159 L C 2.933 179.620 176.870 -0.304 0.000 1.077 159 L CA 1.258 56.087 54.840 -0.019 0.000 0.747 159 L CB -1.165 40.963 42.059 0.114 0.000 0.896 159 L HN 0.309 nan 8.230 nan 0.000 0.432 160 T N -1.372 112.990 114.554 -0.321 0.000 2.708 160 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 160 T C 1.710 176.176 174.700 -0.390 0.000 1.037 160 T CA 1.517 63.254 62.100 -0.606 0.000 1.146 160 T CB -0.416 68.334 68.868 -0.197 0.000 0.865 160 T HN 0.302 nan 8.240 nan 0.000 0.435 161 Y N 1.907 122.050 120.300 -0.261 0.000 2.200 161 Y HA 0.038 4.588 4.550 0.001 0.000 0.290 161 Y C 2.543 178.336 175.900 -0.178 0.000 1.137 161 Y CA 1.170 59.155 58.100 -0.192 0.000 1.163 161 Y CB -0.816 37.556 38.460 -0.146 0.000 0.988 161 Y HN 0.179 nan 8.280 nan 0.000 0.518 162 G N 0.032 108.779 108.800 -0.088 0.000 2.446 162 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 162 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 162 G C 1.837 176.617 174.900 -0.201 0.000 1.168 162 G CA 1.226 46.254 45.100 -0.119 0.000 0.771 162 G HN 0.607 nan 8.290 nan 0.000 0.551 163 A N 1.398 124.062 122.820 -0.260 0.000 1.851 163 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 163 A C 2.890 180.371 177.584 -0.172 0.000 1.195 163 A CA 2.793 54.714 52.037 -0.194 0.000 0.622 163 A CB -1.139 17.654 19.000 -0.345 0.000 0.831 163 A HN 1.032 nan 8.150 nan 0.000 0.444 164 A N -0.370 122.292 122.820 -0.264 0.000 1.958 164 A HA 0.029 4.349 4.320 -0.000 0.000 0.221 164 A C 2.470 179.899 177.584 -0.259 0.000 1.178 164 A CA 2.537 54.435 52.037 -0.232 0.000 0.642 164 A CB -0.997 17.826 19.000 -0.294 0.000 0.816 164 A HN 1.197 nan 8.150 nan 0.000 0.453 165 A N -1.054 121.553 122.820 -0.355 0.000 1.929 165 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 165 A C 2.223 179.715 177.584 -0.153 0.000 1.176 165 A CA 1.186 53.046 52.037 -0.294 0.000 0.628 165 A CB -0.377 18.418 19.000 -0.343 0.000 0.816 165 A HN 0.401 nan 8.150 nan 0.000 0.444 166 R N -0.506 119.924 120.500 -0.117 0.000 2.092 166 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 166 R C 1.471 177.744 176.300 -0.045 0.000 1.119 166 R CA 0.955 57.019 56.100 -0.061 0.000 0.970 166 R CB -0.542 29.737 30.300 -0.035 0.000 0.864 166 R HN 0.543 nan 8.270 nan 0.000 0.440 167 L N 0.440 121.634 121.223 -0.048 0.000 2.592 167 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 167 L C 0.225 177.076 176.870 -0.031 0.000 1.127 167 L CA -0.011 54.817 54.840 -0.020 0.000 0.884 167 L CB -0.088 41.977 42.059 0.009 0.000 1.065 167 L HN 0.026 nan 8.230 nan 0.000 0.457 168 K N 0.980 121.345 120.400 -0.058 0.000 3.730 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 168 K C -0.289 176.281 176.600 -0.049 0.000 0.904 168 K CA 0.380 56.631 56.287 -0.059 0.000 0.741 168 K CB -0.869 31.609 32.500 -0.036 0.000 1.542 168 K HN 0.423 nan 8.250 nan 0.000 0.446 169 A N 1.112 123.888 122.820 -0.072 0.000 2.515 169 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 169 A C -0.467 177.071 177.584 -0.078 0.000 1.094 169 A CA -0.803 51.206 52.037 -0.047 0.000 0.718 169 A CB 1.182 20.172 19.000 -0.017 0.000 1.307 169 A HN 0.392 nan 8.150 nan 0.000 0.408 170 E N 0.274 120.446 120.200 -0.046 0.000 2.459 170 E HA 0.326 4.676 4.350 -0.000 0.000 0.264 170 E C 0.007 176.516 176.600 -0.153 0.000 1.055 170 E CA 1.004 57.352 56.400 -0.087 0.000 0.957 170 E CB 0.331 30.046 29.700 0.025 0.000 0.952 170 E HN 0.802 nan 8.360 nan 0.000 0.448 171 S N 2.799 118.301 115.700 -0.330 0.000 2.537 171 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 171 S C -1.309 172.965 174.600 -0.543 0.000 1.142 171 S CA -1.038 56.991 58.200 -0.284 0.000 0.870 171 S CB 1.270 64.370 63.200 -0.166 0.000 1.112 171 S HN 0.518 nan 8.310 nan 0.000 0.466 172 H N 1.962 120.993 119.070 -0.065 0.000 3.108 172 H HA 0.366 4.922 4.556 -0.000 0.000 0.301 172 H C -0.825 174.512 175.328 0.015 0.000 1.139 172 H CA -0.404 55.618 56.048 -0.043 0.000 1.552 172 H CB 0.850 30.513 29.762 -0.166 0.000 1.663 172 H HN 0.511 nan 8.280 nan 0.000 0.517 173 L N 1.654 122.945 121.223 0.114 0.000 2.417 173 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 173 L C 0.941 177.892 176.870 0.135 0.000 1.158 173 L CA -0.620 54.272 54.840 0.087 0.000 0.819 173 L CB 0.649 42.717 42.059 0.015 0.000 1.112 173 L HN 0.465 nan 8.230 nan 0.000 0.458 174 A N 1.197 124.042 122.820 0.042 0.000 2.301 174 A HA 0.366 4.686 4.320 -0.000 0.000 0.312 174 A C -0.162 177.350 177.584 -0.121 0.000 1.182 174 A CA -0.585 51.388 52.037 -0.108 0.000 0.826 174 A CB 0.380 19.053 19.000 -0.546 0.000 1.134 174 A HN 0.765 nan 8.150 nan 0.000 0.501 175 D N 1.692 122.152 120.400 0.101 0.000 2.525 175 D HA 0.255 4.895 4.640 -0.000 0.000 0.229 175 D C -0.631 175.763 176.300 0.157 0.000 1.202 175 D CA 0.540 54.577 54.000 0.061 0.000 0.828 175 D CB -0.119 40.667 40.800 -0.023 0.000 1.008 175 D HN 0.499 nan 8.370 nan 0.000 0.493 176 F N -0.898 119.205 119.950 0.255 0.000 2.579 176 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 176 F C -2.820 173.079 175.800 0.165 0.000 1.058 176 F CA -2.953 55.163 58.000 0.192 0.000 0.944 176 F CB 0.395 39.525 39.000 0.216 0.000 1.245 176 F HN -0.356 nan 8.300 nan 0.000 0.477 177 P HA 0.324 nan 4.420 nan 0.000 0.276 177 P C -0.059 177.412 177.300 0.285 0.000 1.252 177 P CA -0.315 62.904 63.100 0.198 0.000 0.802 177 P CB 1.328 33.104 31.700 0.127 0.000 1.035 178 A N 1.001 123.920 122.820 0.164 0.000 2.016 178 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 178 A C 0.596 178.260 177.584 0.134 0.000 1.162 178 A CA 1.225 53.375 52.037 0.189 0.000 0.662 178 A CB -0.626 18.439 19.000 0.107 0.000 0.812 178 A HN 0.483 nan 8.150 nan 0.000 0.450 179 L N -0.066 121.207 121.223 0.083 0.000 2.441 179 L HA 0.678 5.018 4.340 -0.000 0.000 0.270 179 L C -1.294 175.605 176.870 0.047 0.000 0.973 179 L CA -0.720 54.157 54.840 0.062 0.000 0.842 179 L CB 1.432 43.529 42.059 0.064 0.000 1.239 179 L HN 0.082 nan 8.230 nan 0.000 0.406 180 L N 3.681 124.924 121.223 0.034 0.000 2.332 180 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 180 L C 0.996 177.872 176.870 0.010 0.000 1.016 180 L CA -0.380 54.473 54.840 0.020 0.000 0.809 180 L CB 0.973 43.036 42.059 0.006 0.000 1.280 180 L HN 0.496 nan 8.230 nan 0.000 0.447 181 D N 0.222 120.626 120.400 0.007 0.000 2.144 181 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 181 D C 0.139 176.436 176.300 -0.005 0.000 0.978 181 D CA 1.288 55.290 54.000 0.004 0.000 0.833 181 D CB -0.131 40.671 40.800 0.004 0.000 0.961 181 D HN 0.686 nan 8.370 nan 0.000 0.470 182 N N -2.192 116.502 118.700 -0.010 0.000 2.396 182 N HA 0.238 4.978 4.740 -0.000 0.000 0.275 182 N C -2.725 172.770 175.510 -0.026 0.000 1.218 182 N CA -1.334 51.706 53.050 -0.017 0.000 0.812 182 N CB 1.994 40.472 38.487 -0.015 0.000 1.592 182 N HN -0.403 nan 8.380 nan 0.000 0.480 183 P HA -0.124 nan 4.420 nan 0.000 0.217 183 P C 1.107 178.380 177.300 -0.046 0.000 1.148 183 P CA 1.118 64.194 63.100 -0.040 0.000 0.828 183 P CB 0.229 31.908 31.700 -0.035 0.000 0.783 184 L N -1.660 119.541 121.223 -0.037 0.000 2.046 184 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 184 L C 2.364 179.207 176.870 -0.046 0.000 1.077 184 L CA 1.350 56.167 54.840 -0.038 0.000 0.747 184 L CB -0.758 41.285 42.059 -0.027 0.000 0.896 184 L HN -0.066 nan 8.230 nan 0.000 0.432 185 I N -0.627 119.918 120.570 -0.040 0.000 2.252 185 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 185 I C 2.844 178.918 176.117 -0.072 0.000 1.102 185 I CA 1.114 62.389 61.300 -0.042 0.000 1.385 185 I CB -0.403 37.582 38.000 -0.025 0.000 1.064 185 I HN 0.230 nan 8.210 nan 0.000 0.414 186 R N 1.568 122.019 120.500 -0.082 0.000 2.096 186 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 186 R C 1.721 177.901 176.300 -0.201 0.000 1.127 186 R CA 2.207 58.226 56.100 -0.134 0.000 0.968 186 R CB -0.466 29.769 30.300 -0.108 0.000 0.861 186 R HN 0.465 nan 8.270 nan 0.000 0.440 187 N N -0.580 118.031 118.700 -0.148 0.000 2.354 187 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 187 N C 1.789 177.209 175.510 -0.149 0.000 1.021 187 N CA 0.723 53.678 53.050 -0.158 0.000 0.887 187 N CB -0.151 38.277 38.487 -0.098 0.000 0.974 187 N HN 0.309 nan 8.380 nan 0.000 0.437 188 G N 1.732 110.464 108.800 -0.113 0.000 2.421 188 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 188 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 188 G C 1.402 176.238 174.900 -0.108 0.000 1.171 188 G CA 0.464 45.514 45.100 -0.083 0.000 0.775 188 G HN 0.189 nan 8.290 nan 0.000 0.543 189 I N 0.509 120.986 120.570 -0.154 0.000 2.335 189 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 189 I C 2.804 178.709 176.117 -0.354 0.000 1.129 189 I CA 1.089 62.271 61.300 -0.197 0.000 1.402 189 I CB -0.262 37.605 38.000 -0.221 0.000 1.069 189 I HN 0.230 nan 8.210 nan 0.000 0.424 190 M N -0.421 118.877 119.600 -0.504 0.000 2.476 190 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 190 M C 2.017 178.241 176.300 -0.127 0.000 1.079 190 M CA 1.102 56.019 55.300 -0.639 0.000 1.104 190 M CB -0.223 32.029 32.600 -0.580 0.000 1.409 190 M HN 0.226 nan 8.290 nan 0.000 0.467 191 Q N 0.371 120.115 119.800 -0.093 0.000 2.311 191 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 191 Q C 0.849 176.861 176.000 0.020 0.000 0.954 191 Q CA 0.437 56.228 55.803 -0.020 0.000 0.885 191 Q CB -0.076 28.644 28.738 -0.030 0.000 0.963 191 Q HN 0.528 nan 8.270 nan 0.000 0.471 192 S N -0.110 115.610 115.700 0.034 0.000 2.572 192 S HA 0.043 4.513 4.470 -0.000 0.000 0.279 192 S C 0.949 175.612 174.600 0.104 0.000 1.341 192 S CA -0.331 57.915 58.200 0.077 0.000 1.043 192 S CB 1.228 64.493 63.200 0.109 0.000 0.887 192 S HN -0.008 nan 8.310 nan 0.000 0.516 193 Q N 0.347 120.203 119.800 0.094 0.000 2.224 193 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 193 Q C 1.861 177.921 176.000 0.101 0.000 0.970 193 Q CA 1.747 57.593 55.803 0.072 0.000 0.865 193 Q CB -0.436 28.338 28.738 0.060 0.000 0.922 193 Q HN 0.956 nan 8.270 nan 0.000 0.445 194 H N -1.423 117.692 119.070 0.075 0.000 2.363 194 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 194 H C 1.638 177.037 175.328 0.118 0.000 1.074 194 H CA 1.224 57.336 56.048 0.105 0.000 1.354 194 H CB -0.101 29.754 29.762 0.155 0.000 1.397 194 H HN 0.365 nan 8.280 nan 0.000 0.516 195 F N 2.167 122.036 119.950 -0.135 0.000 2.134 195 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 195 F C 2.440 178.034 175.800 -0.342 0.000 1.097 195 F CA 1.365 59.160 58.000 -0.341 0.000 1.264 195 F CB -0.160 38.583 39.000 -0.428 0.000 1.001 195 F HN -0.012 nan 8.300 nan 0.000 0.479 196 K N -0.382 119.915 120.400 -0.171 0.000 2.044 196 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 196 K C 1.969 178.358 176.600 -0.352 0.000 1.049 196 K CA 2.210 58.356 56.287 -0.235 0.000 0.927 196 K CB -0.798 31.657 32.500 -0.075 0.000 0.713 196 K HN 0.273 nan 8.250 nan 0.000 0.443 197 T N 1.985 116.384 114.554 -0.257 0.000 2.684 197 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 197 T C 1.902 176.425 174.700 -0.294 0.000 1.036 197 T CA 1.123 63.086 62.100 -0.229 0.000 1.148 197 T CB -0.129 68.686 68.868 -0.089 0.000 0.863 197 T HN 0.047 nan 8.240 nan 0.000 0.436 198 I N 1.492 121.793 120.570 -0.448 0.000 2.090 198 I HA -0.156 4.014 4.170 -0.000 0.000 0.236 198 I C 2.855 178.398 176.117 -0.956 0.000 1.064 198 I CA 1.483 62.475 61.300 -0.514 0.000 1.324 198 I CB -1.610 36.070 38.000 -0.533 0.000 1.044 198 I HN 0.294 nan 8.210 nan 0.000 0.399 199 S N 0.127 114.913 115.700 -1.524 0.000 2.392 199 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 199 S C 2.371 176.610 174.600 -0.601 0.000 1.041 199 S CA 2.291 59.578 58.200 -1.523 0.000 1.026 199 S CB -0.474 61.992 63.200 -1.223 0.000 0.845 199 S HN 0.482 nan 8.310 nan 0.000 0.465 200 S N -0.597 114.819 115.700 -0.473 0.000 2.387 200 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 200 S C 1.584 176.042 174.600 -0.236 0.000 1.035 200 S CA 1.656 59.671 58.200 -0.309 0.000 1.014 200 S CB -0.696 62.293 63.200 -0.351 0.000 0.836 200 S HN 0.778 nan 8.310 nan 0.000 0.466 201 Y N 0.109 120.297 120.300 -0.187 0.000 2.242 201 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 201 Y C 2.163 178.146 175.900 0.139 0.000 1.137 201 Y CA 1.178 59.261 58.100 -0.027 0.000 1.181 201 Y CB -0.547 37.914 38.460 0.002 0.000 0.989 201 Y HN 0.355 nan 8.280 nan 0.000 0.527 202 W N 0.505 121.864 121.300 0.099 0.000 2.338 202 W HA -0.193 4.467 4.660 -0.001 0.000 0.304 202 W C 1.576 178.104 176.519 0.016 0.000 1.212 202 W CA 1.045 58.416 57.345 0.045 0.000 1.264 202 W CB -1.263 28.201 29.460 0.007 0.000 1.142 202 W HN 0.121 nan 8.180 nan 0.000 0.512 203 D N -0.633 119.895 120.400 0.213 0.000 2.392 203 D HA -0.072 4.568 4.640 -0.000 0.000 0.228 203 D C 1.076 177.416 176.300 0.067 0.000 1.003 203 D CA 1.420 55.482 54.000 0.103 0.000 0.917 203 D CB -0.225 40.592 40.800 0.028 0.000 0.890 203 D HN 0.189 nan 8.370 nan 0.000 0.532 204 S N -0.712 115.041 115.700 0.088 0.000 2.865 204 S HA 0.175 4.645 4.470 -0.000 0.000 0.240 204 S C -0.121 174.532 174.600 0.088 0.000 0.795 204 S CA -0.844 57.391 58.200 0.059 0.000 1.073 204 S CB -1.092 62.120 63.200 0.019 0.000 1.393 204 S HN 0.054 nan 8.310 nan 0.000 0.491 205 L N -0.685 120.607 121.223 0.114 0.000 2.349 205 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 205 L C 0.519 177.419 176.870 0.051 0.000 1.115 205 L CA 0.227 55.134 54.840 0.112 0.000 0.820 205 L CB -0.005 42.133 42.059 0.132 0.000 1.135 205 L HN -0.020 nan 8.230 nan 0.000 0.445 206 D N 1.670 122.098 120.400 0.046 0.000 2.214 206 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 206 D C -0.009 176.295 176.300 0.007 0.000 0.973 206 D CA 1.110 55.118 54.000 0.013 0.000 0.880 206 D CB 0.289 41.105 40.800 0.026 0.000 1.031 206 D HN 0.405 nan 8.370 nan 0.000 0.468 207 V N 0.745 120.674 119.914 0.024 0.000 2.459 207 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 207 V C -0.203 175.849 176.094 -0.070 0.000 1.029 207 V CA -1.003 61.310 62.300 0.020 0.000 0.874 207 V CB 1.443 33.288 31.823 0.037 0.000 0.985 207 V HN 0.171 nan 8.190 nan 0.000 0.438 208 A N 4.722 127.493 122.820 -0.081 0.000 2.337 208 A HA 0.963 5.283 4.320 -0.000 0.000 0.331 208 A C -1.044 176.424 177.584 -0.194 0.000 1.137 208 A CA -0.673 51.271 52.037 -0.156 0.000 0.807 208 A CB 1.535 20.468 19.000 -0.113 0.000 1.250 208 A HN 0.931 nan 8.150 nan 0.000 0.468 209 L N 2.363 123.420 121.223 -0.277 0.000 2.491 209 L HA 0.684 5.024 4.340 -0.000 0.000 0.267 209 L C -1.768 175.002 176.870 -0.167 0.000 0.971 209 L CA -0.364 54.326 54.840 -0.249 0.000 0.857 209 L CB 1.564 43.370 42.059 -0.422 0.000 1.226 209 L HN 0.522 nan 8.230 nan 0.000 0.408 210 V N 3.643 123.481 119.914 -0.126 0.000 2.841 210 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 210 V C 0.425 176.435 176.094 -0.140 0.000 1.090 210 V CA -0.274 61.943 62.300 -0.138 0.000 0.930 210 V CB 2.199 33.939 31.823 -0.138 0.000 1.014 210 V HN 0.772 nan 8.190 nan 0.000 0.425 211 G N 3.242 111.914 108.800 -0.213 0.000 2.502 211 G HA2 0.733 4.693 3.960 -0.000 0.000 0.305 211 G HA3 0.733 4.693 3.960 -0.000 0.000 0.305 211 G C -0.926 173.852 174.900 -0.203 0.000 1.190 211 G CA -0.528 44.438 45.100 -0.222 0.000 0.933 211 G HN 0.582 nan 8.290 nan 0.000 0.503 212 I N 0.787 121.279 120.570 -0.130 0.000 2.447 212 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 212 I C 0.752 176.875 176.117 0.011 0.000 1.023 212 I CA -0.704 60.575 61.300 -0.036 0.000 1.083 212 I CB 1.939 39.949 38.000 0.017 0.000 1.245 212 I HN 0.591 nan 8.210 nan 0.000 0.434 213 G N 3.689 112.551 108.800 0.103 0.000 2.476 213 G HA2 0.608 4.568 3.960 -0.000 0.000 0.286 213 G HA3 0.608 4.568 3.960 -0.000 0.000 0.286 213 G C -0.463 174.561 174.900 0.208 0.000 1.177 213 G CA -0.166 45.095 45.100 0.268 0.000 0.870 213 G HN 0.639 nan 8.290 nan 0.000 0.528 214 S N 0.605 116.204 115.700 -0.167 0.000 2.625 214 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 214 S C -2.473 171.271 174.600 -1.426 0.000 1.161 214 S CA -0.996 56.892 58.200 -0.520 0.000 0.820 214 S CB 2.221 65.292 63.200 -0.216 0.000 1.137 214 S HN 0.199 nan 8.310 nan 0.000 0.470 215 P HA 0.210 nan 4.420 nan 0.000 0.219 215 P C 1.466 178.494 177.300 -0.453 0.000 1.154 215 P CA 1.489 64.055 63.100 -0.889 0.000 0.826 215 P CB -0.255 31.298 31.700 -0.245 0.000 0.795 216 A N -0.180 122.459 122.820 -0.303 0.000 2.131 216 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 216 A C 1.202 178.686 177.584 -0.167 0.000 1.158 216 A CA 0.533 52.471 52.037 -0.165 0.000 0.665 216 A CB -1.567 17.377 19.000 -0.093 0.000 0.795 216 A HN 0.161 nan 8.150 nan 0.000 0.460 217 I N -0.615 119.809 120.570 -0.243 0.000 2.648 217 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 217 I C 1.289 177.316 176.117 -0.151 0.000 1.153 217 I CA 0.316 61.504 61.300 -0.186 0.000 1.426 217 I CB 0.462 38.335 38.000 -0.212 0.000 1.381 217 I HN 0.230 nan 8.210 nan 0.000 0.571 218 R N 3.658 124.094 120.500 -0.107 0.000 2.698 218 R HA 0.161 4.501 4.340 -0.000 0.000 0.422 218 R C -0.578 175.674 176.300 -0.079 0.000 1.073 218 R CA -0.338 55.708 56.100 -0.090 0.000 1.054 218 R CB 0.164 30.418 30.300 -0.077 0.000 1.373 218 R HN 0.692 nan 8.270 nan 0.000 0.593 219 D N -1.511 118.836 120.400 -0.087 0.000 2.437 219 D HA 0.221 4.861 4.640 -0.000 0.000 0.259 219 D C 1.364 177.598 176.300 -0.110 0.000 1.118 219 D CA 0.243 54.195 54.000 -0.079 0.000 1.017 219 D CB 1.401 42.160 40.800 -0.068 0.000 1.120 219 D HN 0.130 nan 8.370 nan 0.000 0.541 220 G N 0.584 109.322 108.800 -0.102 0.000 2.550 220 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 220 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 220 G C 0.883 175.615 174.900 -0.281 0.000 1.113 220 G CA 1.174 46.192 45.100 -0.137 0.000 0.748 220 G HN 0.578 nan 8.290 nan 0.000 0.585 221 A N 0.213 122.846 122.820 -0.311 0.000 3.019 221 A HA 0.555 4.875 4.320 -0.000 0.000 0.262 221 A C 0.882 178.231 177.584 -0.393 0.000 1.509 221 A CA 0.567 52.264 52.037 -0.566 0.000 1.159 221 A CB -1.506 17.373 19.000 -0.202 0.000 1.042 221 A HN 0.704 nan 8.150 nan 0.000 0.641 222 N N -0.293 118.223 118.700 -0.306 0.000 2.520 222 N HA 0.192 4.932 4.740 -0.000 0.000 0.273 222 N C 0.661 176.197 175.510 0.043 0.000 1.155 222 N CA -0.363 52.619 53.050 -0.113 0.000 0.967 222 N CB -0.037 38.426 38.487 -0.039 0.000 1.092 222 N HN 0.478 nan 8.380 nan 0.000 0.457 223 W N -0.127 121.220 121.300 0.079 0.000 2.341 223 W HA -0.130 4.530 4.660 -0.001 0.000 0.283 223 W C 2.029 178.674 176.519 0.210 0.000 1.215 223 W CA 1.389 58.888 57.345 0.257 0.000 1.211 223 W CB -1.101 28.585 29.460 0.377 0.000 1.131 223 W HN 0.995 nan 8.180 nan 0.000 0.552 224 H N -0.212 119.024 119.070 0.278 0.000 2.290 224 H HA -0.106 4.449 4.556 -0.001 0.000 0.298 224 H C 2.273 177.663 175.328 0.104 0.000 1.087 224 H CA 3.047 59.195 56.048 0.166 0.000 1.291 224 H CB -0.255 29.560 29.762 0.088 0.000 1.369 224 H HN -0.053 nan 8.280 nan 0.000 0.492 225 A N -0.066 122.861 122.820 0.178 0.000 1.898 225 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 225 A C 2.427 180.041 177.584 0.050 0.000 1.181 225 A CA 1.361 53.437 52.037 0.064 0.000 0.620 225 A CB -1.145 17.833 19.000 -0.037 0.000 0.819 225 A HN 0.570 nan 8.150 nan 0.000 0.442 226 F N -2.067 117.808 119.950 -0.125 0.000 2.084 226 F HA -0.195 4.331 4.527 -0.001 0.000 0.296 226 F C 2.000 177.554 175.800 -0.409 0.000 1.111 226 F CA 1.275 59.043 58.000 -0.386 0.000 1.224 226 F CB -0.062 38.467 39.000 -0.784 0.000 0.991 226 F HN 0.340 nan 8.300 nan 0.000 0.471 227 Y N -0.873 119.569 120.300 0.237 0.000 2.430 227 Y HA 0.358 4.908 4.550 0.001 0.000 0.248 227 Y C 0.936 176.832 175.900 -0.007 0.000 1.108 227 Y CA 0.130 58.273 58.100 0.071 0.000 1.264 227 Y CB 0.524 38.998 38.460 0.024 0.000 1.172 227 Y HN -0.009 nan 8.280 nan 0.000 0.520 228 G N 1.528 110.368 108.800 0.067 0.000 2.905 228 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.245 228 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.245 228 G C 0.544 175.335 174.900 -0.181 0.000 1.004 228 G CA 0.185 45.209 45.100 -0.126 0.000 1.089 228 G HN 0.680 nan 8.290 nan 0.000 0.456 229 S N 0.212 115.664 115.700 -0.415 0.000 3.949 229 S HA -0.474 3.996 4.470 -0.000 0.000 0.534 229 S C 1.725 176.292 174.600 -0.056 0.000 1.062 229 S CA 2.444 60.492 58.200 -0.254 0.000 3.458 229 S CB -1.109 61.932 63.200 -0.265 0.000 2.216 229 S HN 1.191 nan 8.310 nan 0.000 0.468 230 E N 1.163 121.331 120.200 -0.054 0.000 2.095 230 E HA -0.305 4.045 4.350 -0.000 0.000 0.212 230 E C 2.161 178.738 176.600 -0.038 0.000 1.044 230 E CA 2.268 58.650 56.400 -0.031 0.000 0.857 230 E CB -0.387 29.295 29.700 -0.030 0.000 0.764 230 E HN 0.727 nan 8.360 nan 0.000 0.462 231 E N 0.206 120.382 120.200 -0.041 0.000 2.047 231 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 231 E C 2.110 178.659 176.600 -0.085 0.000 0.987 231 E CA 1.729 58.085 56.400 -0.073 0.000 0.799 231 E CB -0.248 29.425 29.700 -0.044 0.000 0.752 231 E HN 0.216 nan 8.360 nan 0.000 0.449 232 S N 0.151 115.858 115.700 0.012 0.000 2.406 232 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 232 S C 1.634 176.283 174.600 0.082 0.000 1.020 232 S CA 1.049 59.306 58.200 0.095 0.000 0.965 232 S CB -0.318 63.051 63.200 0.281 0.000 0.798 232 S HN 0.146 nan 8.310 nan 0.000 0.488 233 D N 2.070 122.506 120.400 0.059 0.000 2.123 233 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 233 D C 1.640 177.937 176.300 -0.006 0.000 0.992 233 D CA 1.616 55.644 54.000 0.046 0.000 0.833 233 D CB -0.594 40.229 40.800 0.038 0.000 0.954 233 D HN 0.553 nan 8.370 nan 0.000 0.455 234 D N -0.139 120.232 120.400 -0.049 0.000 2.219 234 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 234 D C 2.230 178.445 176.300 -0.142 0.000 0.970 234 D CA 0.450 54.393 54.000 -0.095 0.000 0.851 234 D CB -0.027 40.707 40.800 -0.111 0.000 0.943 234 D HN 0.134 nan 8.370 nan 0.000 0.488 235 L N -0.207 120.919 121.223 -0.161 0.000 2.056 235 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 235 L C 2.124 178.953 176.870 -0.068 0.000 1.078 235 L CA 1.125 55.839 54.840 -0.210 0.000 0.749 235 L CB -0.751 41.121 42.059 -0.313 0.000 0.901 235 L HN 0.085 nan 8.230 nan 0.000 0.433 236 N N 0.187 118.896 118.700 0.014 0.000 2.205 236 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 236 N C 1.914 177.390 175.510 -0.056 0.000 1.015 236 N CA 1.272 54.347 53.050 0.042 0.000 0.862 236 N CB -0.085 38.446 38.487 0.073 0.000 0.986 236 N HN 0.316 nan 8.380 nan 0.000 0.429 237 A N 1.063 123.814 122.820 -0.115 0.000 1.933 237 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 237 A C 1.623 178.940 177.584 -0.445 0.000 1.175 237 A CA 1.106 53.014 52.037 -0.216 0.000 0.628 237 A CB -0.123 18.792 19.000 -0.140 0.000 0.814 237 A HN 0.202 nan 8.150 nan 0.000 0.444 238 R N -0.675 119.639 120.500 -0.309 0.000 2.325 238 R HA 0.083 4.423 4.340 -0.000 0.000 0.214 238 R C -0.618 175.572 176.300 -0.183 0.000 0.961 238 R CA 0.473 56.407 56.100 -0.277 0.000 1.086 238 R CB -1.017 29.191 30.300 -0.153 0.000 1.037 238 R HN 0.792 nan 8.270 nan 0.000 0.493 239 H N -1.171 117.923 119.070 0.038 0.000 2.819 239 H HA -0.096 4.460 4.556 0.000 0.000 0.315 239 H C -0.623 174.762 175.328 0.094 0.000 1.242 239 H CA 0.176 56.266 56.048 0.069 0.000 1.157 239 H CB -2.000 27.802 29.762 0.067 0.000 1.451 239 H HN -0.053 nan 8.280 nan 0.000 0.430 240 V N -0.193 119.816 119.914 0.158 0.000 2.432 240 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 240 V C 1.292 177.535 176.094 0.248 0.000 1.046 240 V CA 0.486 62.886 62.300 0.167 0.000 0.945 240 V CB 1.455 33.316 31.823 0.062 0.000 0.992 240 V HN 0.623 nan 8.190 nan 0.000 0.471 241 A N 3.829 126.781 122.820 0.220 0.000 1.943 241 A HA 0.629 4.949 4.320 -0.000 0.000 0.213 241 A C 1.144 178.842 177.584 0.188 0.000 1.181 241 A CA 1.057 53.224 52.037 0.216 0.000 0.653 241 A CB -0.073 19.089 19.000 0.269 0.000 0.833 241 A HN 1.129 nan 8.150 nan 0.000 0.451 242 G N -1.197 107.612 108.800 0.016 0.000 2.619 242 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 242 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 242 G C -2.326 172.358 174.900 -0.359 0.000 1.330 242 G CA 0.239 45.327 45.100 -0.020 0.000 0.789 242 G HN 0.402 nan 8.290 nan 0.000 0.487 243 D N -1.463 118.855 120.400 -0.137 0.000 2.602 243 D HA 0.655 5.295 4.640 -0.000 0.000 0.236 243 D C -1.178 175.046 176.300 -0.128 0.000 1.209 243 D CA -0.562 53.235 54.000 -0.339 0.000 0.831 243 D CB 1.724 42.260 40.800 -0.440 0.000 1.478 243 D HN 0.490 nan 8.370 nan 0.000 0.438 244 I N 0.377 120.833 120.570 -0.189 0.000 2.619 244 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 244 I C 0.102 176.066 176.117 -0.255 0.000 1.100 244 I CA -1.022 60.191 61.300 -0.144 0.000 1.043 244 I CB 2.110 40.079 38.000 -0.051 0.000 1.239 244 I HN 0.686 nan 8.210 nan 0.000 0.420 245 C N 4.083 123.239 119.300 -0.241 0.000 3.860 245 C HA -0.203 4.257 4.460 -0.000 0.000 0.292 245 C C 1.516 176.382 174.990 -0.206 0.000 1.445 245 C CA 0.916 59.819 59.018 -0.193 0.000 2.040 245 C CB -3.166 24.444 27.740 -0.217 0.000 1.314 245 C HN 1.080 nan 8.230 nan 0.000 0.678 246 S N -1.659 113.869 115.700 -0.286 0.000 3.382 246 S HA -0.199 4.271 4.470 -0.000 0.000 0.293 246 S C 0.203 174.352 174.600 -0.752 0.000 1.262 246 S CA 1.478 59.389 58.200 -0.481 0.000 0.969 246 S CB -0.531 62.596 63.200 -0.121 0.000 1.136 246 S HN 0.851 nan 8.310 nan 0.000 0.635 247 R N 0.171 120.268 120.500 -0.673 0.000 2.295 247 R HA 0.521 4.861 4.340 -0.000 0.000 0.324 247 R C -0.711 175.229 176.300 -0.601 0.000 0.968 247 R CA -0.219 55.558 56.100 -0.538 0.000 0.837 247 R CB 0.609 30.724 30.300 -0.309 0.000 1.133 247 R HN 0.151 nan 8.270 nan 0.000 0.450 248 F N 3.113 122.942 119.950 -0.202 0.000 2.399 248 F HA 0.376 4.903 4.527 -0.001 0.000 0.334 248 F C 0.284 176.021 175.800 -0.105 0.000 1.097 248 F CA -0.784 57.056 58.000 -0.267 0.000 1.076 248 F CB 0.770 39.582 39.000 -0.314 0.000 1.162 248 F HN 0.407 nan 8.300 nan 0.000 0.495 249 Y N -0.960 119.460 120.300 0.201 0.000 2.576 249 Y HA 0.645 5.195 4.550 0.000 0.000 0.346 249 Y C -0.786 175.250 175.900 0.226 0.000 1.018 249 Y CA -1.890 56.339 58.100 0.215 0.000 1.050 249 Y CB 0.663 39.314 38.460 0.319 0.000 1.280 249 Y HN 0.589 nan 8.280 nan 0.000 0.474 250 D N 0.780 121.422 120.400 0.404 0.000 2.433 250 D HA 0.058 4.698 4.640 -0.000 0.000 0.255 250 D C 0.930 177.446 176.300 0.361 0.000 1.226 250 D CA -0.553 53.636 54.000 0.316 0.000 1.015 250 D CB 0.781 41.723 40.800 0.237 0.000 1.091 250 D HN 0.570 nan 8.370 nan 0.000 0.527 251 I N -0.034 120.696 120.570 0.267 0.000 2.567 251 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 251 I C 0.707 176.985 176.117 0.268 0.000 1.184 251 I CA 0.904 62.353 61.300 0.247 0.000 1.451 251 I CB -0.981 37.130 38.000 0.185 0.000 1.089 251 I HN 0.367 nan 8.210 nan 0.000 0.441 252 N N 0.838 119.656 118.700 0.196 0.000 2.313 252 N HA 0.085 4.825 4.740 -0.000 0.000 0.207 252 N C 1.301 176.882 175.510 0.119 0.000 1.141 252 N CA 0.822 53.941 53.050 0.114 0.000 0.830 252 N CB 0.442 38.947 38.487 0.030 0.000 1.008 252 N HN 0.404 nan 8.380 nan 0.000 0.481 253 G N 0.270 109.176 108.800 0.178 0.000 2.153 253 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 253 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 253 G C 0.465 175.445 174.900 0.132 0.000 0.994 253 G CA 0.137 45.270 45.100 0.057 0.000 0.698 253 G HN 0.543 nan 8.290 nan 0.000 0.521 254 G N -0.719 108.203 108.800 0.203 0.000 2.415 254 G HA2 0.615 4.575 3.960 -0.000 0.000 0.269 254 G HA3 0.615 4.575 3.960 -0.000 0.000 0.269 254 G C 0.194 175.272 174.900 0.297 0.000 1.209 254 G CA -0.453 44.770 45.100 0.206 0.000 0.835 254 G HN 0.655 nan 8.290 nan 0.000 0.534 255 L N 1.498 122.881 121.223 0.266 0.000 2.452 255 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 255 L C 0.052 177.025 176.870 0.171 0.000 1.188 255 L CA 0.239 55.219 54.840 0.233 0.000 0.821 255 L CB 1.632 43.788 42.059 0.161 0.000 1.102 255 L HN 0.216 nan 8.230 nan 0.000 0.470 256 V N 3.689 123.691 119.914 0.147 0.000 2.398 256 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 256 V C -0.818 175.312 176.094 0.060 0.000 1.014 256 V CA -0.993 61.365 62.300 0.097 0.000 0.838 256 V CB 1.339 33.216 31.823 0.090 0.000 1.018 256 V HN 0.664 nan 8.190 nan 0.000 0.432 257 D N 2.483 122.904 120.400 0.035 0.000 2.455 257 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 257 D C 0.807 177.091 176.300 -0.028 0.000 1.138 257 D CA 0.492 54.501 54.000 0.014 0.000 0.877 257 D CB 2.074 42.878 40.800 0.008 0.000 1.187 257 D HN 0.518 nan 8.370 nan 0.000 0.451 258 T N 1.023 115.547 114.554 -0.050 0.000 3.058 258 T HA -0.016 4.334 4.350 -0.000 0.000 0.278 258 T C 0.939 175.540 174.700 -0.164 0.000 0.974 258 T CA 0.096 62.101 62.100 -0.157 0.000 0.893 258 T CB -0.028 68.660 68.868 -0.300 0.000 1.138 258 T HN 0.580 nan 8.240 nan 0.000 0.529 259 N N 0.202 118.842 118.700 -0.099 0.000 2.938 259 N HA -0.162 4.578 4.740 -0.000 0.000 0.195 259 N C 0.431 175.889 175.510 -0.086 0.000 0.990 259 N CA 1.672 54.668 53.050 -0.091 0.000 1.020 259 N CB -1.505 36.915 38.487 -0.112 0.000 0.986 259 N HN 0.476 nan 8.380 nan 0.000 0.575 260 M N 0.776 120.315 119.600 -0.102 0.000 2.431 260 M HA 0.259 4.739 4.480 -0.000 0.000 0.237 260 M C 1.373 177.655 176.300 -0.031 0.000 1.130 260 M CA 0.323 55.579 55.300 -0.074 0.000 1.002 260 M CB 0.313 32.845 32.600 -0.114 0.000 1.524 260 M HN 0.191 nan 8.290 nan 0.000 0.482 261 S N 0.448 116.132 115.700 -0.026 0.000 2.382 261 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 261 S C 1.543 176.137 174.600 -0.010 0.000 1.027 261 S CA 1.021 59.218 58.200 -0.005 0.000 0.991 261 S CB -0.116 63.082 63.200 -0.004 0.000 0.823 261 S HN 0.457 nan 8.310 nan 0.000 0.469 262 E N 0.810 120.998 120.200 -0.020 0.000 2.479 262 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 262 E C 0.229 176.810 176.600 -0.032 0.000 1.049 262 E CA 0.273 56.658 56.400 -0.025 0.000 0.870 262 E CB 0.186 29.871 29.700 -0.026 0.000 0.944 262 E HN 0.524 nan 8.360 nan 0.000 0.492 263 K N 0.454 120.840 120.400 -0.024 0.000 2.758 263 K HA 0.218 4.538 4.320 -0.000 0.000 0.208 263 K C -0.231 176.367 176.600 -0.004 0.000 1.091 263 K CA -0.007 56.267 56.287 -0.021 0.000 1.059 263 K CB 1.210 33.701 32.500 -0.015 0.000 0.801 263 K HN -0.202 nan 8.250 nan 0.000 0.470 264 T N 1.632 116.186 114.554 0.000 0.000 2.881 264 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 264 T C -0.563 174.176 174.700 0.066 0.000 0.990 264 T CA -0.550 61.572 62.100 0.036 0.000 0.976 264 T CB 1.185 70.070 68.868 0.029 0.000 0.970 264 T HN 0.125 nan 8.240 nan 0.000 0.438 265 L N 4.436 125.740 121.223 0.136 0.000 2.288 265 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 265 L C 0.369 177.510 176.870 0.452 0.000 1.072 265 L CA -0.261 54.743 54.840 0.275 0.000 0.862 265 L CB 0.094 42.293 42.059 0.233 0.000 1.245 265 L HN 0.776 nan 8.230 nan 0.000 0.432 266 S N 2.534 118.453 115.700 0.366 0.000 2.615 266 S HA 0.429 4.899 4.470 -0.000 0.000 0.268 266 S C -0.715 173.722 174.600 -0.270 0.000 1.146 266 S CA -0.981 57.225 58.200 0.009 0.000 0.818 266 S CB 1.175 64.343 63.200 -0.054 0.000 1.111 266 S HN 0.397 nan 8.310 nan 0.000 0.465 267 I N 1.842 121.891 120.570 -0.868 0.000 2.710 267 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 267 I C 0.571 176.554 176.117 -0.223 0.000 1.181 267 I CA 0.204 61.130 61.300 -0.624 0.000 1.430 267 I CB 0.366 37.906 38.000 -0.767 0.000 1.367 267 I HN 0.634 nan 8.210 nan 0.000 0.577 268 E N 6.130 126.294 120.200 -0.060 0.000 2.369 268 E HA 0.100 4.450 4.350 -0.000 0.000 0.255 268 E C 0.283 176.833 176.600 -0.084 0.000 1.172 268 E CA -0.182 56.192 56.400 -0.043 0.000 0.932 268 E CB 1.203 30.921 29.700 0.031 0.000 1.040 268 E HN 0.682 nan 8.360 nan 0.000 0.454 269 M N 0.341 119.887 119.600 -0.092 0.000 2.465 269 M HA 0.068 4.548 4.480 -0.000 0.000 0.249 269 M C 1.710 178.017 176.300 0.011 0.000 1.130 269 M CA 0.184 55.434 55.300 -0.084 0.000 1.067 269 M CB 0.295 32.762 32.600 -0.223 0.000 1.394 269 M HN 0.552 nan 8.290 nan 0.000 0.483 270 A N 0.811 123.644 122.820 0.022 0.000 1.940 270 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 270 A C 2.172 179.776 177.584 0.033 0.000 1.176 270 A CA 1.537 53.600 52.037 0.043 0.000 0.631 270 A CB -0.240 18.783 19.000 0.039 0.000 0.814 270 A HN 0.235 nan 8.150 nan 0.000 0.446 271 K N -1.019 119.394 120.400 0.022 0.000 2.186 271 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 271 K C 1.774 178.378 176.600 0.006 0.000 1.052 271 K CA 0.563 56.867 56.287 0.028 0.000 0.965 271 K CB -0.577 31.959 32.500 0.060 0.000 0.746 271 K HN 0.422 nan 8.250 nan 0.000 0.457 272 L N 1.988 123.197 121.223 -0.023 0.000 2.131 272 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 272 L C 2.034 178.903 176.870 -0.002 0.000 1.092 272 L CA 1.632 56.450 54.840 -0.038 0.000 0.759 272 L CB -0.190 41.827 42.059 -0.070 0.000 0.903 272 L HN 0.050 nan 8.230 nan 0.000 0.435 273 R N -1.171 119.345 120.500 0.026 0.000 2.093 273 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 273 R C 1.976 178.277 176.300 0.002 0.000 1.101 273 R CA 0.986 57.104 56.100 0.029 0.000 0.979 273 R CB -0.418 29.917 30.300 0.057 0.000 0.877 273 R HN 0.503 nan 8.270 nan 0.000 0.441 274 Q N 0.826 120.629 119.800 0.003 0.000 2.522 274 Q HA -0.037 4.303 4.340 -0.000 0.000 0.216 274 Q C 0.204 176.189 176.000 -0.025 0.000 0.986 274 Q CA 0.650 56.448 55.803 -0.008 0.000 0.901 274 Q CB -0.054 28.686 28.738 0.004 0.000 0.954 274 Q HN 0.236 nan 8.270 nan 0.000 0.502 275 A N 0.891 123.695 122.820 -0.026 0.000 2.354 275 A HA 0.169 4.489 4.320 -0.000 0.000 0.281 275 A C 0.881 178.414 177.584 -0.085 0.000 1.174 275 A CA -0.373 51.640 52.037 -0.040 0.000 0.828 275 A CB 0.486 19.471 19.000 -0.025 0.000 1.099 275 A HN 0.338 nan 8.150 nan 0.000 0.516 276 R N 1.968 122.379 120.500 -0.149 0.000 2.168 276 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 276 R C -0.598 175.449 176.300 -0.422 0.000 1.123 276 R CA 2.024 57.925 56.100 -0.332 0.000 0.928 276 R CB -0.317 29.730 30.300 -0.421 0.000 0.873 276 R HN 0.683 nan 8.270 nan 0.000 0.434 277 Y N -0.473 119.809 120.300 -0.031 0.000 2.328 277 Y HA 0.328 4.878 4.550 -0.000 0.000 0.333 277 Y C -0.521 175.344 175.900 -0.058 0.000 0.958 277 Y CA -1.051 57.024 58.100 -0.043 0.000 1.167 277 Y CB 2.047 40.480 38.460 -0.045 0.000 1.151 277 Y HN 0.017 nan 8.280 nan 0.000 0.470 278 S N 5.356 121.110 115.700 0.091 0.000 2.488 278 S HA 0.548 5.018 4.470 -0.000 0.000 0.310 278 S C -0.713 173.885 174.600 -0.004 0.000 1.093 278 S CA -0.556 57.653 58.200 0.015 0.000 1.129 278 S CB -0.643 62.554 63.200 -0.005 0.000 0.989 278 S HN 0.582 nan 8.310 nan 0.000 0.479 279 I N 4.874 125.426 120.570 -0.031 0.000 2.287 279 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 279 I C 1.184 177.257 176.117 -0.073 0.000 1.069 279 I CA -0.670 60.598 61.300 -0.055 0.000 1.237 279 I CB 0.727 38.684 38.000 -0.072 0.000 1.418 279 I HN 0.678 nan 8.210 nan 0.000 0.481 280 G N 6.964 115.720 108.800 -0.074 0.000 2.432 280 G HA2 0.519 4.479 3.960 -0.000 0.000 0.257 280 G HA3 0.519 4.479 3.960 -0.000 0.000 0.257 280 G C -0.679 174.177 174.900 -0.073 0.000 1.238 280 G CA -0.334 44.718 45.100 -0.079 0.000 0.838 280 G HN 0.649 nan 8.290 nan 0.000 0.547 281 I N 1.647 122.177 120.570 -0.067 0.000 2.468 281 I HA 0.685 4.855 4.170 -0.000 0.000 0.284 281 I C -0.329 175.760 176.117 -0.047 0.000 1.038 281 I CA -0.495 60.775 61.300 -0.049 0.000 1.083 281 I CB 1.235 39.216 38.000 -0.033 0.000 1.223 281 I HN 0.730 nan 8.210 nan 0.000 0.443 282 A N 7.934 130.729 122.820 -0.041 0.000 2.599 282 A HA 0.945 5.265 4.320 -0.000 0.000 0.290 282 A C -1.199 176.372 177.584 -0.022 0.000 1.101 282 A CA -0.581 51.435 52.037 -0.035 0.000 0.674 282 A CB 2.052 21.027 19.000 -0.042 0.000 1.277 282 A HN 0.872 nan 8.150 nan 0.000 0.419 283 M N -0.698 118.895 119.600 -0.012 0.000 2.956 283 M HA 0.719 5.199 4.480 -0.000 0.000 0.272 283 M C -0.193 176.111 176.300 0.007 0.000 1.132 283 M CA 0.193 55.493 55.300 0.002 0.000 0.805 283 M CB 1.472 34.076 32.600 0.007 0.000 1.639 283 M HN 2.743 nan 8.290 nan 0.000 0.520 284 G N 1.306 110.117 108.800 0.018 0.000 3.067 284 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.686 284 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.686 284 G C -0.192 174.729 174.900 0.035 0.000 1.119 284 G CA 0.083 45.193 45.100 0.017 0.000 0.790 284 G HN 1.367 nan 8.290 nan 0.000 0.605 285 E N 0.602 120.820 120.200 0.029 0.000 2.268 285 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 285 E C 1.412 178.040 176.600 0.047 0.000 0.995 285 E CA 1.264 57.688 56.400 0.039 0.000 0.836 285 E CB 0.026 29.720 29.700 -0.010 0.000 0.763 285 E HN 0.561 nan 8.360 nan 0.000 0.491 286 E N 1.199 121.410 120.200 0.017 0.000 2.409 286 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 286 E C 0.998 177.600 176.600 0.004 0.000 1.024 286 E CA 0.782 57.182 56.400 -0.001 0.000 0.861 286 E CB 0.045 29.728 29.700 -0.028 0.000 0.788 286 E HN 0.405 nan 8.360 nan 0.000 0.521 287 K N -0.284 120.134 120.400 0.030 0.000 2.455 287 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 287 K C 1.126 177.773 176.600 0.078 0.000 1.027 287 K CA -0.316 55.985 56.287 0.024 0.000 1.113 287 K CB 0.293 32.794 32.500 0.002 0.000 0.850 287 K HN 0.022 nan 8.250 nan 0.000 0.503 288 Y N 2.329 122.623 120.300 -0.011 0.000 2.165 288 Y HA -0.347 4.203 4.550 -0.000 0.000 0.286 288 Y C 2.460 178.369 175.900 0.016 0.000 1.155 288 Y CA 2.272 60.371 58.100 -0.002 0.000 1.164 288 Y CB -0.192 38.273 38.460 0.009 0.000 0.978 288 Y HN 0.141 nan 8.280 nan 0.000 0.513 289 S N -0.511 115.243 115.700 0.091 0.000 2.359 289 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 289 S C 2.347 176.975 174.600 0.046 0.000 1.035 289 S CA 1.313 59.538 58.200 0.041 0.000 1.018 289 S CB -1.663 61.614 63.200 0.127 0.000 0.876 289 S HN 0.586 nan 8.310 nan 0.000 0.448 290 G N 2.260 111.112 108.800 0.087 0.000 2.433 290 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 290 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 290 G C 1.488 176.480 174.900 0.153 0.000 1.186 290 G CA 1.012 46.233 45.100 0.201 0.000 0.779 290 G HN 0.552 nan 8.290 nan 0.000 0.543 291 I N 0.350 120.907 120.570 -0.023 0.000 2.151 291 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 291 I C 2.798 178.717 176.117 -0.330 0.000 1.080 291 I CA 0.869 62.076 61.300 -0.155 0.000 1.339 291 I CB -0.482 37.413 38.000 -0.174 0.000 1.039 291 I HN 0.144 nan 8.210 nan 0.000 0.409 292 L N 0.716 121.686 121.223 -0.420 0.000 1.970 292 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 292 L C 2.741 179.284 176.870 -0.545 0.000 1.071 292 L CA 1.973 56.448 54.840 -0.609 0.000 0.751 292 L CB -1.075 40.638 42.059 -0.577 0.000 0.889 292 L HN 0.321 nan 8.230 nan 0.000 0.432 293 G N -0.828 107.875 108.800 -0.161 0.000 2.476 293 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 293 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 293 G C 1.670 176.285 174.900 -0.476 0.000 1.164 293 G CA 0.924 46.005 45.100 -0.031 0.000 0.768 293 G HN 0.540 nan 8.290 nan 0.000 0.560 294 A N 0.139 122.628 122.820 -0.553 0.000 1.978 294 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 294 A C 2.447 179.761 177.584 -0.450 0.000 1.170 294 A CA 1.434 53.121 52.037 -0.583 0.000 0.636 294 A CB -0.319 18.546 19.000 -0.225 0.000 0.810 294 A HN 0.390 nan 8.150 nan 0.000 0.448 295 L N -2.116 118.818 121.223 -0.481 0.000 2.095 295 L HA -0.088 4.251 4.340 -0.000 0.000 0.204 295 L C 2.475 179.169 176.870 -0.294 0.000 1.080 295 L CA 1.283 55.840 54.840 -0.473 0.000 0.759 295 L CB -0.533 41.032 42.059 -0.822 0.000 0.914 295 L HN 0.524 nan 8.230 nan 0.000 0.439 296 H N -1.155 117.778 119.070 -0.229 0.000 2.387 296 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 296 H C 2.152 177.300 175.328 -0.300 0.000 1.090 296 H CA 0.740 56.692 56.048 -0.159 0.000 1.332 296 H CB -0.086 29.619 29.762 -0.096 0.000 1.386 296 H HN 0.386 nan 8.280 nan 0.000 0.516 297 G N -0.261 108.283 108.800 -0.427 0.000 2.598 297 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 297 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 297 G C 0.696 175.018 174.900 -0.963 0.000 1.131 297 G CA 0.069 44.600 45.100 -0.948 0.000 0.785 297 G HN 0.287 nan 8.290 nan 0.000 0.539 298 R N -1.841 118.335 120.500 -0.540 0.000 3.989 298 R HA -0.223 4.117 4.340 -0.000 0.000 0.377 298 R C 1.149 177.303 176.300 -0.243 0.000 1.158 298 R CA 1.254 57.166 56.100 -0.313 0.000 1.035 298 R CB -2.429 27.744 30.300 -0.212 0.000 1.557 298 R HN 0.668 nan 8.270 nan 0.000 0.551 299 Y N 0.760 120.967 120.300 -0.155 0.000 2.333 299 Y HA -0.058 4.493 4.550 0.000 0.000 0.290 299 Y C 1.742 177.564 175.900 -0.129 0.000 1.144 299 Y CA 0.915 58.926 58.100 -0.148 0.000 1.228 299 Y CB 0.027 38.364 38.460 -0.205 0.000 0.985 299 Y HN 0.233 nan 8.280 nan 0.000 0.542 300 I N -1.728 118.826 120.570 -0.028 0.000 2.689 300 I HA 0.399 4.569 4.170 -0.000 0.000 0.299 300 I C -0.373 175.706 176.117 -0.064 0.000 1.059 300 I CA -1.136 60.136 61.300 -0.047 0.000 1.055 300 I CB 2.039 39.995 38.000 -0.074 0.000 1.243 300 I HN -0.083 nan 8.210 nan 0.000 0.425 301 N N 2.660 121.345 118.700 -0.025 0.000 2.299 301 N HA 0.336 5.076 4.740 -0.000 0.000 0.246 301 N C -1.074 174.444 175.510 0.013 0.000 1.254 301 N CA -0.307 52.739 53.050 -0.006 0.000 0.879 301 N CB 0.395 38.895 38.487 0.021 0.000 1.214 301 N HN 0.662 nan 8.380 nan 0.000 0.510 302 C N 0.164 119.452 119.300 -0.020 0.000 2.985 302 C HA 0.676 5.136 4.460 -0.000 0.000 0.314 302 C C -1.502 173.445 174.990 -0.071 0.000 1.215 302 C CA -0.972 58.022 59.018 -0.041 0.000 1.414 302 C CB 1.385 29.095 27.740 -0.049 0.000 1.842 302 C HN 0.395 nan 8.230 nan 0.000 0.477 303 L N 3.062 124.239 121.223 -0.076 0.000 2.439 303 L HA 0.773 5.113 4.340 -0.000 0.000 0.270 303 L C -0.934 175.897 176.870 -0.065 0.000 0.972 303 L CA -0.149 54.640 54.840 -0.086 0.000 0.836 303 L CB 1.655 43.644 42.059 -0.116 0.000 1.255 303 L HN 0.519 nan 8.230 nan 0.000 0.404 304 V N 4.440 124.321 119.914 -0.055 0.000 2.427 304 V HA 0.861 4.980 4.120 -0.000 0.000 0.286 304 V C 0.190 176.268 176.094 -0.027 0.000 1.034 304 V CA -0.099 62.182 62.300 -0.032 0.000 0.893 304 V CB 1.494 33.306 31.823 -0.018 0.000 0.982 304 V HN 0.928 nan 8.190 nan 0.000 0.452 305 T N 3.057 117.602 114.554 -0.015 0.000 2.700 305 T HA 0.329 4.679 4.350 -0.000 0.000 0.307 305 T C -1.380 173.324 174.700 0.006 0.000 1.580 305 T CA -0.728 61.367 62.100 -0.008 0.000 0.992 305 T CB 1.521 70.375 68.868 -0.022 0.000 1.577 305 T HN 0.836 nan 8.240 nan 0.000 0.496 306 N N 1.174 119.882 118.700 0.013 0.000 2.458 306 N HA 0.401 5.141 4.740 -0.000 0.000 0.271 306 N C 1.076 176.598 175.510 0.021 0.000 1.210 306 N CA -0.759 52.304 53.050 0.021 0.000 0.978 306 N CB 0.482 38.986 38.487 0.027 0.000 1.206 306 N HN 0.662 nan 8.380 nan 0.000 0.536 307 R N -0.101 120.414 120.500 0.025 0.000 2.082 307 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 307 R C 1.557 177.884 176.300 0.044 0.000 1.136 307 R CA 1.763 57.884 56.100 0.035 0.000 0.935 307 R CB -0.405 29.918 30.300 0.038 0.000 0.842 307 R HN 0.864 nan 8.270 nan 0.000 0.430 308 E N -0.363 119.861 120.200 0.039 0.000 2.048 308 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 308 E C 1.710 178.337 176.600 0.045 0.000 1.021 308 E CA 2.388 58.812 56.400 0.039 0.000 0.825 308 E CB -0.192 29.526 29.700 0.030 0.000 0.756 308 E HN 0.512 nan 8.360 nan 0.000 0.454 309 T N -1.779 112.801 114.554 0.043 0.000 2.995 309 T HA 0.126 4.476 4.350 -0.000 0.000 0.269 309 T C 1.861 176.604 174.700 0.071 0.000 1.091 309 T CA 1.054 63.189 62.100 0.058 0.000 1.128 309 T CB -0.092 68.806 68.868 0.051 0.000 0.891 309 T HN 0.264 nan 8.240 nan 0.000 0.492 310 A N 2.150 125.003 122.820 0.054 0.000 1.933 310 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 310 A C 2.320 179.956 177.584 0.086 0.000 1.175 310 A CA 1.594 53.666 52.037 0.058 0.000 0.628 310 A CB -0.549 18.474 19.000 0.037 0.000 0.814 310 A HN 0.752 nan 8.150 nan 0.000 0.444 311 E N -0.089 120.163 120.200 0.086 0.000 2.072 311 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 311 E C 1.949 178.611 176.600 0.102 0.000 0.985 311 E CA 0.943 57.401 56.400 0.097 0.000 0.801 311 E CB -0.393 29.360 29.700 0.088 0.000 0.750 311 E HN 0.605 nan 8.360 nan 0.000 0.452 312 L N 0.858 122.140 121.223 0.099 0.000 2.127 312 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 312 L C 2.420 179.441 176.870 0.252 0.000 1.089 312 L CA 0.977 55.882 54.840 0.110 0.000 0.757 312 L CB -0.205 41.906 42.059 0.086 0.000 0.899 312 L HN 0.145 nan 8.230 nan 0.000 0.434 313 L N -1.150 120.228 121.223 0.258 0.000 2.395 313 L HA -0.127 4.213 4.340 -0.000 0.000 0.218 313 L C 2.023 179.079 176.870 0.310 0.000 1.130 313 L CA 0.502 55.531 54.840 0.315 0.000 0.826 313 L CB -0.122 42.058 42.059 0.202 0.000 0.941 313 L HN 0.277 nan 8.230 nan 0.000 0.451 314 L N -1.228 120.107 121.223 0.188 0.000 2.477 314 L HA 0.050 4.390 4.340 -0.000 0.000 0.220 314 L C 1.362 178.287 176.870 0.091 0.000 1.106 314 L CA 0.139 55.039 54.840 0.100 0.000 0.851 314 L CB -0.187 41.901 42.059 0.049 0.000 0.994 314 L HN 0.097 nan 8.230 nan 0.000 0.462 315 K N 0.000 120.470 120.400 0.117 0.000 2.780 315 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 315 K CA 0.000 56.342 56.287 0.091 0.000 0.838 315 K CB 0.000 32.539 32.500 0.066 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543