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 3kc1_1_C DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.315 176.300 0.025 0.000 2.045 9 D CA 0.000 54.012 54.000 0.019 0.000 0.868 9 D CB 0.000 40.815 40.800 0.024 0.000 0.688 10 V N 1.252 121.182 119.914 0.027 0.000 3.032 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 10 V C 0.386 176.516 176.094 0.059 0.000 1.097 10 V CA -0.137 62.184 62.300 0.035 0.000 1.191 10 V CB 0.731 32.576 31.823 0.036 0.000 0.964 10 V HN 0.585 nan 8.190 nan 0.000 0.494 11 N N 0.587 119.333 118.700 0.078 0.000 2.277 11 N HA 0.694 5.434 4.740 -0.000 0.000 0.286 11 N C -0.715 174.907 175.510 0.186 0.000 1.140 11 N CA -0.237 52.895 53.050 0.135 0.000 0.799 11 N CB 2.282 40.861 38.487 0.154 0.000 1.596 11 N HN 1.119 nan 8.380 nan 0.000 0.473 12 T N -0.389 114.305 114.554 0.234 0.000 2.926 12 T HA 0.275 4.625 4.350 -0.000 0.000 0.289 12 T C 0.929 175.817 174.700 0.314 0.000 1.054 12 T CA -0.732 61.526 62.100 0.264 0.000 1.015 12 T CB 1.404 70.367 68.868 0.159 0.000 1.167 12 T HN 0.304 nan 8.240 nan 0.000 0.526 13 L N 1.232 122.546 121.223 0.152 0.000 2.046 13 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 13 L C 2.545 179.387 176.870 -0.046 0.000 1.077 13 L CA 2.258 56.928 54.840 -0.283 0.000 0.747 13 L CB -1.493 40.228 42.059 -0.564 0.000 0.896 13 L HN 0.968 nan 8.230 nan 0.000 0.432 14 T N -0.476 114.089 114.554 0.017 0.000 2.684 14 T HA -0.245 4.104 4.350 -0.000 0.000 0.267 14 T C 2.028 176.761 174.700 0.056 0.000 1.036 14 T CA 1.819 63.932 62.100 0.022 0.000 1.148 14 T CB -0.284 68.602 68.868 0.029 0.000 0.863 14 T HN 0.339 nan 8.240 nan 0.000 0.436 15 R N -0.330 120.231 120.500 0.102 0.000 2.073 15 R HA -0.054 4.285 4.340 -0.000 0.000 0.234 15 R C 2.269 178.650 176.300 0.136 0.000 1.134 15 R CA 1.304 57.467 56.100 0.106 0.000 0.952 15 R CB -0.451 29.922 30.300 0.122 0.000 0.850 15 R HN 0.395 nan 8.270 nan 0.000 0.433 16 F N 0.617 120.614 119.950 0.078 0.000 2.095 16 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 16 F C 1.942 177.769 175.800 0.045 0.000 1.104 16 F CA 1.564 59.627 58.000 0.106 0.000 1.232 16 F CB -0.346 38.809 39.000 0.259 0.000 0.987 16 F HN -0.195 nan 8.300 nan 0.000 0.475 17 V N 0.321 120.303 119.914 0.113 0.000 2.358 17 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 17 V C 2.334 178.376 176.094 -0.085 0.000 1.047 17 V CA 1.965 64.252 62.300 -0.022 0.000 1.035 17 V CB -0.630 31.189 31.823 -0.007 0.000 0.658 17 V HN 0.484 nan 8.190 nan 0.000 0.452 18 M N -0.045 119.526 119.600 -0.048 0.000 2.108 18 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 18 M C 1.986 178.242 176.300 -0.073 0.000 1.066 18 M CA 1.792 57.064 55.300 -0.047 0.000 1.107 18 M CB -0.634 31.954 32.600 -0.021 0.000 1.356 18 M HN 0.200 nan 8.290 nan 0.000 0.406 19 E N 0.108 120.246 120.200 -0.102 0.000 2.047 19 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 19 E C 2.039 178.541 176.600 -0.164 0.000 0.987 19 E CA 1.188 57.515 56.400 -0.122 0.000 0.799 19 E CB -0.276 29.345 29.700 -0.131 0.000 0.752 19 E HN 0.517 nan 8.360 nan 0.000 0.449 20 E N -0.248 119.789 120.200 -0.271 0.000 2.085 20 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 20 E C 2.023 178.549 176.600 -0.123 0.000 0.994 20 E CA 1.119 57.373 56.400 -0.243 0.000 0.801 20 E CB -0.541 28.953 29.700 -0.344 0.000 0.743 20 E HN 0.361 nan 8.360 nan 0.000 0.453 21 G N 1.064 109.803 108.800 -0.101 0.000 2.418 21 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 21 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 21 G C 1.708 176.586 174.900 -0.036 0.000 1.158 21 G CA 0.935 46.004 45.100 -0.051 0.000 0.771 21 G HN 0.237 nan 8.290 nan 0.000 0.545 22 R N 0.665 121.137 120.500 -0.046 0.000 2.081 22 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 22 R C 2.403 178.686 176.300 -0.029 0.000 1.131 22 R CA 1.578 57.659 56.100 -0.032 0.000 0.960 22 R CB -0.224 30.055 30.300 -0.035 0.000 0.856 22 R HN 0.290 nan 8.270 nan 0.000 0.436 23 K N -0.241 120.135 120.400 -0.041 0.000 2.211 23 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 23 K C 1.896 178.486 176.600 -0.017 0.000 1.050 23 K CA 1.153 57.421 56.287 -0.032 0.000 0.945 23 K CB -0.006 32.467 32.500 -0.045 0.000 0.732 23 K HN 0.236 nan 8.250 nan 0.000 0.451 24 A N 1.141 123.953 122.820 -0.014 0.000 2.119 24 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 24 A C 0.382 177.971 177.584 0.010 0.000 1.152 24 A CA 0.284 52.324 52.037 0.004 0.000 0.708 24 A CB -0.268 18.741 19.000 0.015 0.000 0.805 24 A HN 0.315 nan 8.150 nan 0.000 0.460 25 R N -1.269 119.233 120.500 0.004 0.000 3.333 25 R HA -0.187 4.153 4.340 -0.000 0.000 0.256 25 R C 0.724 177.032 176.300 0.013 0.000 1.010 25 R CA 0.159 56.263 56.100 0.006 0.000 0.680 25 R CB -2.301 28.002 30.300 0.004 0.000 1.102 25 R HN 0.639 nan 8.270 nan 0.000 0.440 26 G N -0.466 108.346 108.800 0.021 0.000 2.849 26 G HA2 0.261 4.221 3.960 -0.000 0.000 0.174 26 G HA3 0.261 4.221 3.960 -0.000 0.000 0.174 26 G C 1.025 175.943 174.900 0.029 0.000 1.370 26 G CA 0.215 45.334 45.100 0.031 0.000 1.040 26 G HN 0.214 nan 8.290 nan 0.000 0.582 27 T N -3.795 110.784 114.554 0.042 0.000 3.067 27 T HA 0.350 4.699 4.350 -0.000 0.000 0.257 27 T C 1.781 176.507 174.700 0.042 0.000 1.105 27 T CA 1.200 63.323 62.100 0.039 0.000 1.104 27 T CB 0.189 69.083 68.868 0.043 0.000 0.925 27 T HN 2.128 nan 8.240 nan 0.000 0.498 28 G N 0.980 109.812 108.800 0.053 0.000 2.176 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 28 G C 0.629 175.565 174.900 0.060 0.000 0.986 28 G CA 0.418 45.541 45.100 0.039 0.000 0.643 28 G HN 0.532 nan 8.290 nan 0.000 0.522 29 E N -0.638 119.634 120.200 0.120 0.000 2.038 29 E HA -0.083 4.266 4.350 -0.000 0.000 0.195 29 E C 2.474 179.148 176.600 0.122 0.000 1.000 29 E CA 1.419 57.927 56.400 0.179 0.000 0.803 29 E CB -0.125 29.757 29.700 0.304 0.000 0.750 29 E HN 0.423 nan 8.360 nan 0.000 0.448 30 L N 0.965 122.241 121.223 0.088 0.000 2.131 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 30 L C 2.133 178.914 176.870 -0.148 0.000 1.092 30 L CA 1.838 56.531 54.840 -0.244 0.000 0.759 30 L CB -0.693 41.188 42.059 -0.296 0.000 0.903 30 L HN 0.072 nan 8.230 nan 0.000 0.435 31 T N -0.941 113.576 114.554 -0.062 0.000 2.708 31 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 31 T C 1.821 176.483 174.700 -0.062 0.000 1.037 31 T CA 1.405 63.469 62.100 -0.060 0.000 1.146 31 T CB -0.116 68.732 68.868 -0.033 0.000 0.865 31 T HN 0.374 nan 8.240 nan 0.000 0.435 32 Q N 0.434 120.214 119.800 -0.033 0.000 2.119 32 Q HA 0.061 4.400 4.340 -0.000 0.000 0.201 32 Q C 2.393 178.365 176.000 -0.047 0.000 0.972 32 Q CA 0.829 56.618 55.803 -0.024 0.000 0.847 32 Q CB -0.575 28.172 28.738 0.015 0.000 0.903 32 Q HN 0.481 nan 8.270 nan 0.000 0.433 33 L N 0.163 121.344 121.223 -0.070 0.000 2.017 33 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 33 L C 2.197 178.961 176.870 -0.177 0.000 1.073 33 L CA 0.996 55.767 54.840 -0.114 0.000 0.745 33 L CB -0.193 41.761 42.059 -0.175 0.000 0.894 33 L HN 0.181 nan 8.230 nan 0.000 0.432 34 L N -0.386 120.720 121.223 -0.195 0.000 2.093 34 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 34 L C 2.171 178.918 176.870 -0.205 0.000 1.085 34 L CA 1.626 56.325 54.840 -0.235 0.000 0.755 34 L CB -0.698 41.241 42.059 -0.199 0.000 0.904 34 L HN 0.396 nan 8.230 nan 0.000 0.435 35 N N -0.692 117.926 118.700 -0.137 0.000 2.120 35 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 35 N C 1.912 177.363 175.510 -0.098 0.000 1.024 35 N CA 1.442 54.432 53.050 -0.100 0.000 0.852 35 N CB -0.004 38.446 38.487 -0.062 0.000 1.003 35 N HN 0.194 nan 8.380 nan 0.000 0.424 36 S N 1.003 116.643 115.700 -0.100 0.000 2.368 36 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 36 S C 1.866 176.381 174.600 -0.141 0.000 1.029 36 S CA 0.586 58.731 58.200 -0.092 0.000 0.988 36 S CB -0.268 62.891 63.200 -0.069 0.000 0.838 36 S HN 0.222 nan 8.310 nan 0.000 0.462 37 L N 1.652 122.745 121.223 -0.217 0.000 2.046 37 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 37 L C 2.485 179.203 176.870 -0.254 0.000 1.077 37 L CA 1.505 56.158 54.840 -0.312 0.000 0.747 37 L CB -1.140 40.619 42.059 -0.500 0.000 0.896 37 L HN 0.491 nan 8.230 nan 0.000 0.432 38 C N -0.886 118.281 119.300 -0.222 0.000 2.413 38 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 38 C C 2.706 177.714 174.990 0.030 0.000 1.236 38 C CA 1.745 60.691 59.018 -0.119 0.000 1.735 38 C CB -1.150 26.529 27.740 -0.102 0.000 2.031 38 C HN 0.668 nan 8.230 nan 0.000 0.474 39 T N 0.889 115.435 114.554 -0.013 0.000 2.746 39 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 39 T C 2.130 176.829 174.700 -0.002 0.000 1.039 39 T CA 1.835 63.938 62.100 0.004 0.000 1.142 39 T CB -0.578 68.278 68.868 -0.019 0.000 0.866 39 T HN 0.741 nan 8.240 nan 0.000 0.444 40 A N 0.875 123.669 122.820 -0.044 0.000 1.902 40 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 40 A C 2.578 180.162 177.584 -0.001 0.000 1.181 40 A CA 1.319 53.326 52.037 -0.051 0.000 0.623 40 A CB -1.028 17.901 19.000 -0.119 0.000 0.818 40 A HN 0.353 nan 8.150 nan 0.000 0.443 41 V N 0.221 120.158 119.914 0.038 0.000 2.343 41 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 41 V C 2.443 178.677 176.094 0.233 0.000 1.051 41 V CA 2.382 64.790 62.300 0.181 0.000 1.036 41 V CB -0.628 31.304 31.823 0.183 0.000 0.654 41 V HN 0.558 nan 8.190 nan 0.000 0.451 42 K N 0.017 120.527 120.400 0.185 0.000 2.148 42 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 42 K C 2.262 178.871 176.600 0.015 0.000 1.050 42 K CA 1.329 57.669 56.287 0.089 0.000 0.942 42 K CB -0.322 32.190 32.500 0.020 0.000 0.724 42 K HN 0.489 nan 8.250 nan 0.000 0.446 43 A N 1.403 124.225 122.820 0.002 0.000 1.898 43 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 43 A C 2.087 179.632 177.584 -0.065 0.000 1.181 43 A CA 1.075 53.093 52.037 -0.031 0.000 0.620 43 A CB -0.443 18.540 19.000 -0.028 0.000 0.819 43 A HN 0.137 nan 8.150 nan 0.000 0.442 44 I N -0.795 119.729 120.570 -0.077 0.000 2.252 44 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 44 I C 2.844 178.741 176.117 -0.367 0.000 1.102 44 I CA 1.451 62.639 61.300 -0.187 0.000 1.385 44 I CB -0.241 37.669 38.000 -0.150 0.000 1.064 44 I HN 0.405 nan 8.210 nan 0.000 0.414 45 S N -0.086 115.420 115.700 -0.322 0.000 2.359 45 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 45 S C 2.300 176.802 174.600 -0.163 0.000 1.035 45 S CA 2.166 60.188 58.200 -0.296 0.000 1.018 45 S CB -0.360 62.887 63.200 0.078 0.000 0.876 45 S HN 0.464 nan 8.310 nan 0.000 0.448 46 S N 0.539 116.179 115.700 -0.100 0.000 2.370 46 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 46 S C 2.046 176.603 174.600 -0.072 0.000 1.033 46 S CA 1.535 59.694 58.200 -0.068 0.000 1.011 46 S CB -0.746 62.424 63.200 -0.050 0.000 0.852 46 S HN 0.698 nan 8.310 nan 0.000 0.457 47 A N 0.528 123.292 122.820 -0.093 0.000 1.929 47 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 47 A C 2.310 179.841 177.584 -0.088 0.000 1.176 47 A CA 1.468 53.460 52.037 -0.075 0.000 0.628 47 A CB -0.843 18.114 19.000 -0.072 0.000 0.816 47 A HN 0.446 nan 8.150 nan 0.000 0.444 48 V N -0.068 119.751 119.914 -0.158 0.000 2.343 48 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 48 V C 2.405 178.456 176.094 -0.072 0.000 1.051 48 V CA 2.129 64.342 62.300 -0.146 0.000 1.036 48 V CB -0.757 30.894 31.823 -0.286 0.000 0.654 48 V HN 0.441 nan 8.190 nan 0.000 0.451 49 R N 0.188 120.650 120.500 -0.064 0.000 2.339 49 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 49 R C 0.671 176.960 176.300 -0.019 0.000 1.018 49 R CA 0.082 56.167 56.100 -0.026 0.000 1.036 49 R CB -0.339 29.951 30.300 -0.017 0.000 0.899 49 R HN 0.290 nan 8.270 nan 0.000 0.473 50 K N -1.774 118.614 120.400 -0.020 0.000 3.192 50 K HA -0.172 4.148 4.320 -0.000 0.000 0.278 50 K C -0.508 176.097 176.600 0.008 0.000 1.164 50 K CA 0.925 57.211 56.287 -0.002 0.000 0.816 50 K CB -2.542 29.957 32.500 -0.001 0.000 1.256 50 K HN 0.341 nan 8.250 nan 0.000 0.497 51 A N 0.133 122.954 122.820 0.002 0.000 2.520 51 A HA 0.475 4.794 4.320 -0.000 0.000 0.245 51 A C 1.602 179.211 177.584 0.040 0.000 1.072 51 A CA 1.207 53.252 52.037 0.014 0.000 0.761 51 A CB 0.098 19.099 19.000 0.001 0.000 1.004 51 A HN 1.225 nan 8.150 nan 0.000 0.499 52 G N 1.672 110.516 108.800 0.074 0.000 2.179 52 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 52 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 52 G C 0.887 175.880 174.900 0.156 0.000 0.977 52 G CA 0.459 45.646 45.100 0.146 0.000 0.641 52 G HN 1.238 nan 8.290 nan 0.000 0.533 53 I N 0.518 121.152 120.570 0.106 0.000 2.567 53 I HA 0.012 4.181 4.170 -0.000 0.000 0.257 53 I C 2.724 178.950 176.117 0.181 0.000 1.184 53 I CA 1.912 63.298 61.300 0.144 0.000 1.451 53 I CB -0.242 37.815 38.000 0.095 0.000 1.089 53 I HN 0.380 nan 8.210 nan 0.000 0.441 54 A N 0.163 123.031 122.820 0.080 0.000 1.940 54 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 54 A C 2.087 179.658 177.584 -0.023 0.000 1.176 54 A CA 1.605 53.646 52.037 0.006 0.000 0.631 54 A CB -0.969 17.971 19.000 -0.100 0.000 0.814 54 A HN 0.583 nan 8.150 nan 0.000 0.446 55 H N -1.538 117.578 119.070 0.078 0.000 2.457 55 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 55 H C 1.963 177.320 175.328 0.048 0.000 1.064 55 H CA 1.575 57.654 56.048 0.052 0.000 1.330 55 H CB -0.061 29.718 29.762 0.028 0.000 1.395 55 H HN 0.444 nan 8.280 nan 0.000 0.541 56 L N 0.199 121.524 121.223 0.170 0.000 2.217 56 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 56 L C 0.967 177.772 176.870 -0.109 0.000 1.107 56 L CA 1.332 56.197 54.840 0.041 0.000 0.783 56 L CB -0.314 41.779 42.059 0.058 0.000 0.919 56 L HN 0.056 nan 8.230 nan 0.000 0.442 57 Y N -0.060 120.239 120.300 -0.002 0.000 2.583 57 Y HA 0.441 4.991 4.550 -0.000 0.000 0.294 57 Y C 1.608 177.493 175.900 -0.023 0.000 1.170 57 Y CA -0.025 58.066 58.100 -0.014 0.000 1.265 57 Y CB -0.153 38.295 38.460 -0.020 0.000 1.119 57 Y HN 0.210 nan 8.280 nan 0.000 0.522 58 G N 0.529 109.357 108.800 0.045 0.000 2.137 58 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 58 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 58 G C 1.149 176.046 174.900 -0.004 0.000 1.002 58 G CA 0.473 45.584 45.100 0.019 0.000 0.702 58 G HN 0.566 nan 8.290 nan 0.000 0.515 59 I N -0.246 120.291 120.570 -0.055 0.000 2.423 59 I HA 0.062 4.231 4.170 -0.000 0.000 0.254 59 I C 2.322 178.392 176.117 -0.080 0.000 1.151 59 I CA 2.091 63.326 61.300 -0.107 0.000 1.421 59 I CB 0.029 37.884 38.000 -0.243 0.000 1.079 59 I HN 0.434 nan 8.210 nan 0.000 0.431 60 A N 0.331 123.126 122.820 -0.042 0.000 2.465 60 A HA 0.542 4.862 4.320 -0.000 0.000 0.255 60 A C 0.823 178.426 177.584 0.032 0.000 1.274 60 A CA 0.387 52.441 52.037 0.029 0.000 0.920 60 A CB -0.479 18.601 19.000 0.133 0.000 1.033 60 A HN 0.604 nan 8.150 nan 0.000 0.516 72 K N 0.894 121.295 120.400 0.002 0.000 2.518 72 K HA -0.037 4.282 4.320 -0.000 0.000 0.276 72 K C 0.931 177.534 176.600 0.005 0.000 0.974 72 K CA -0.410 55.880 56.287 0.006 0.000 0.986 72 K CB 0.258 32.762 32.500 0.007 0.000 0.901 72 K HN 0.441 nan 8.250 nan 0.000 0.497 73 L N 3.161 124.387 121.223 0.005 0.000 2.046 73 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 73 L C 1.806 178.678 176.870 0.003 0.000 1.077 73 L CA 1.985 56.823 54.840 -0.004 0.000 0.747 73 L CB -0.673 41.381 42.059 -0.008 0.000 0.896 73 L HN 0.844 nan 8.230 nan 0.000 0.432 74 D N -1.581 118.827 120.400 0.014 0.000 2.117 74 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 74 D C 2.034 178.351 176.300 0.028 0.000 0.987 74 D CA 1.599 55.614 54.000 0.025 0.000 0.829 74 D CB -0.943 39.870 40.800 0.022 0.000 0.961 74 D HN 0.243 nan 8.370 nan 0.000 0.460 75 V N 0.454 120.379 119.914 0.018 0.000 2.358 75 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 75 V C 2.567 178.675 176.094 0.022 0.000 1.047 75 V CA 1.314 63.626 62.300 0.020 0.000 1.035 75 V CB -0.641 31.189 31.823 0.011 0.000 0.658 75 V HN 0.168 nan 8.190 nan 0.000 0.452 76 L N 0.293 121.523 121.223 0.011 0.000 2.042 76 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 76 L C 2.491 179.365 176.870 0.007 0.000 1.076 76 L CA 2.249 57.091 54.840 0.004 0.000 0.749 76 L CB -0.802 41.252 42.059 -0.008 0.000 0.893 76 L HN 0.281 nan 8.230 nan 0.000 0.432 77 S N -0.117 115.591 115.700 0.012 0.000 2.368 77 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 77 S C 1.827 176.461 174.600 0.057 0.000 1.030 77 S CA 1.542 59.755 58.200 0.021 0.000 0.999 77 S CB -0.672 62.552 63.200 0.039 0.000 0.844 77 S HN 0.635 nan 8.310 nan 0.000 0.459 78 N N 1.457 120.215 118.700 0.097 0.000 2.120 78 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 78 N C 1.114 176.696 175.510 0.119 0.000 1.024 78 N CA 1.490 54.646 53.050 0.176 0.000 0.852 78 N CB -0.304 38.269 38.487 0.143 0.000 1.003 78 N HN 0.162 nan 8.380 nan 0.000 0.424 79 D N -0.017 120.420 120.400 0.062 0.000 2.117 79 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 79 D C 1.995 178.302 176.300 0.011 0.000 0.987 79 D CA 0.704 54.727 54.000 0.038 0.000 0.829 79 D CB -0.300 40.512 40.800 0.021 0.000 0.961 79 D HN 0.321 nan 8.370 nan 0.000 0.460 80 L N 0.134 121.352 121.223 -0.007 0.000 2.017 80 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 80 L C 2.533 179.356 176.870 -0.078 0.000 1.073 80 L CA 0.712 55.530 54.840 -0.036 0.000 0.745 80 L CB -0.435 41.601 42.059 -0.039 0.000 0.894 80 L HN -0.041 nan 8.230 nan 0.000 0.432 81 V N -0.814 119.023 119.914 -0.129 0.000 2.261 81 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 81 V C 2.607 178.567 176.094 -0.224 0.000 1.047 81 V CA 1.550 63.665 62.300 -0.309 0.000 1.015 81 V CB -0.469 30.929 31.823 -0.708 0.000 0.642 81 V HN 0.345 nan 8.190 nan 0.000 0.446 82 M N 0.300 119.870 119.600 -0.050 0.000 2.073 82 M HA -0.211 4.268 4.480 -0.000 0.000 0.258 82 M C 2.255 178.559 176.300 0.007 0.000 1.070 82 M CA 1.906 57.242 55.300 0.059 0.000 1.103 82 M CB -1.722 30.957 32.600 0.131 0.000 1.321 82 M HN 0.528 nan 8.290 nan 0.000 0.405 83 N N 0.053 118.751 118.700 -0.004 0.000 2.120 83 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 83 N C 1.582 177.081 175.510 -0.018 0.000 1.024 83 N CA 1.343 54.389 53.050 -0.007 0.000 0.852 83 N CB 0.103 38.587 38.487 -0.004 0.000 1.003 83 N HN 0.190 nan 8.380 nan 0.000 0.424 84 M N 1.000 120.575 119.600 -0.042 0.000 2.132 84 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 84 M C 2.308 178.582 176.300 -0.044 0.000 1.065 84 M CA 0.786 56.059 55.300 -0.045 0.000 1.122 84 M CB -1.149 31.405 32.600 -0.077 0.000 1.365 84 M HN 0.183 nan 8.290 nan 0.000 0.411 85 L N -0.468 120.713 121.223 -0.071 0.000 2.056 85 L HA -0.226 4.113 4.340 -0.000 0.000 0.207 85 L C 2.471 179.335 176.870 -0.010 0.000 1.078 85 L CA 1.199 56.008 54.840 -0.051 0.000 0.749 85 L CB -0.607 41.413 42.059 -0.065 0.000 0.901 85 L HN 0.309 nan 8.230 nan 0.000 0.433 86 K N 0.216 120.606 120.400 -0.015 0.000 2.026 86 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 86 K C 2.142 178.699 176.600 -0.072 0.000 1.048 86 K CA 1.839 58.098 56.287 -0.047 0.000 0.929 86 K CB -0.254 32.218 32.500 -0.046 0.000 0.713 86 K HN 0.338 nan 8.250 nan 0.000 0.439 87 S N 0.634 116.337 115.700 0.005 0.000 2.555 87 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 87 S C 1.830 176.601 174.600 0.285 0.000 0.978 87 S CA 1.068 59.341 58.200 0.121 0.000 0.934 87 S CB -0.248 63.016 63.200 0.107 0.000 0.766 87 S HN 0.290 nan 8.310 nan 0.000 0.533 88 S N 0.715 116.521 115.700 0.176 0.000 2.489 88 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 88 S C 0.799 175.613 174.600 0.357 0.000 0.995 88 S CA 0.112 58.429 58.200 0.194 0.000 0.934 88 S CB -1.190 62.056 63.200 0.077 0.000 0.771 88 S HN 0.557 nan 8.310 nan 0.000 0.522 89 F N -0.327 119.634 119.950 0.018 0.000 3.006 89 F HA -0.301 4.225 4.527 -0.000 0.000 0.289 89 F C 1.379 177.208 175.800 0.048 0.000 0.772 89 F CA 0.355 58.371 58.000 0.027 0.000 1.162 89 F CB -1.514 37.498 39.000 0.019 0.000 1.382 89 F HN 0.437 nan 8.300 nan 0.000 0.406 90 A N -0.798 122.137 122.820 0.192 0.000 2.431 90 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 90 A C 0.934 178.650 177.584 0.220 0.000 1.230 90 A CA 0.851 53.015 52.037 0.211 0.000 0.928 90 A CB 0.116 19.240 19.000 0.206 0.000 1.006 90 A HN 0.336 nan 8.150 nan 0.000 0.520 91 T N -4.431 110.201 114.554 0.130 0.000 2.930 91 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 91 T C 0.552 175.290 174.700 0.063 0.000 1.052 91 T CA -0.027 62.149 62.100 0.126 0.000 1.017 91 T CB 1.455 70.391 68.868 0.113 0.000 1.137 91 T HN 0.682 nan 8.240 nan 0.000 0.511 92 C N -0.206 119.135 119.300 0.067 0.000 3.685 92 C HA 0.658 5.118 4.460 -0.000 0.000 0.513 92 C C -0.160 174.854 174.990 0.041 0.000 1.448 92 C CA -0.352 58.686 59.018 0.033 0.000 2.275 92 C CB -0.526 27.225 27.740 0.018 0.000 3.373 92 C HN 0.667 nan 8.230 nan 0.000 0.627 93 V N 2.312 122.268 119.914 0.070 0.000 2.623 93 V HA 0.558 4.677 4.120 -0.000 0.000 0.304 93 V C -1.014 175.146 176.094 0.110 0.000 1.054 93 V CA -0.168 62.175 62.300 0.070 0.000 0.882 93 V CB 1.819 33.675 31.823 0.054 0.000 1.002 93 V HN 0.388 nan 8.190 nan 0.000 0.424 94 L N 5.118 126.406 121.223 0.108 0.000 2.376 94 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 94 L C -0.817 176.092 176.870 0.064 0.000 0.987 94 L CA -0.748 54.187 54.840 0.158 0.000 0.828 94 L CB 2.111 44.307 42.059 0.229 0.000 1.249 94 L HN 0.347 nan 8.230 nan 0.000 0.409 95 V N 2.105 122.026 119.914 0.012 0.000 2.384 95 V HA 0.487 4.606 4.120 -0.000 0.000 0.287 95 V C -0.028 175.818 176.094 -0.413 0.000 1.020 95 V CA -0.203 62.036 62.300 -0.101 0.000 0.850 95 V CB 1.806 33.622 31.823 -0.012 0.000 0.987 95 V HN 0.799 nan 8.190 nan 0.000 0.436 96 S N 2.689 118.089 115.700 -0.500 0.000 2.536 96 S HA 0.362 4.832 4.470 -0.000 0.000 0.298 96 S C 0.752 175.030 174.600 -0.537 0.000 1.083 96 S CA -0.515 57.161 58.200 -0.873 0.000 0.995 96 S CB 1.956 64.655 63.200 -0.836 0.000 1.058 96 S HN 0.825 nan 8.310 nan 0.000 0.488 97 E N 1.717 121.407 120.200 -0.850 0.000 2.268 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 97 E C 0.796 177.215 176.600 -0.303 0.000 0.995 97 E CA 1.023 56.989 56.400 -0.722 0.000 0.836 97 E CB 0.154 29.387 29.700 -0.779 0.000 0.763 97 E HN 0.653 nan 8.360 nan 0.000 0.491 98 E N 0.633 120.685 120.200 -0.246 0.000 2.230 98 E HA -0.009 4.340 4.350 -0.000 0.000 0.192 98 E C -0.120 176.418 176.600 -0.104 0.000 0.987 98 E CA 0.434 56.755 56.400 -0.132 0.000 0.841 98 E CB 0.205 29.864 29.700 -0.068 0.000 0.783 98 E HN 0.255 nan 8.360 nan 0.000 0.481 99 D N 0.573 120.918 120.400 -0.091 0.000 2.278 99 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 99 D C 0.828 177.129 176.300 0.003 0.000 1.052 99 D CA -0.240 53.736 54.000 -0.040 0.000 0.834 99 D CB 2.268 43.064 40.800 -0.006 0.000 1.194 99 D HN -0.132 nan 8.370 nan 0.000 0.481 100 K N 1.434 121.773 120.400 -0.102 0.000 2.026 100 K HA -0.110 4.209 4.320 -0.000 0.000 0.208 100 K C 0.336 176.856 176.600 -0.133 0.000 1.048 100 K CA 1.071 57.239 56.287 -0.199 0.000 0.929 100 K CB 0.243 32.468 32.500 -0.459 0.000 0.713 100 K HN 0.479 nan 8.250 nan 0.000 0.439 101 H N -0.754 118.384 119.070 0.112 0.000 2.525 101 H HA 0.352 4.908 4.556 -0.000 0.000 0.340 101 H C -0.557 174.795 175.328 0.040 0.000 1.168 101 H CA -0.519 55.570 56.048 0.068 0.000 1.247 101 H CB 1.482 31.266 29.762 0.038 0.000 1.568 101 H HN 0.235 nan 8.280 nan 0.000 0.536 102 A N 2.558 125.459 122.820 0.136 0.000 2.462 102 A HA 0.215 4.535 4.320 -0.000 0.000 0.243 102 A C 0.265 177.892 177.584 0.071 0.000 1.076 102 A CA -0.327 51.746 52.037 0.060 0.000 0.773 102 A CB -0.131 18.886 19.000 0.028 0.000 1.010 102 A HN 0.455 nan 8.150 nan 0.000 0.493 103 I N 3.306 123.909 120.570 0.056 0.000 2.342 103 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 103 I C -0.096 176.048 176.117 0.045 0.000 1.010 103 I CA -0.393 60.941 61.300 0.057 0.000 1.308 103 I CB 0.875 38.914 38.000 0.067 0.000 1.400 103 I HN 0.340 nan 8.210 nan 0.000 0.488 104 I N 7.204 127.792 120.570 0.030 0.000 2.312 104 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 104 I C 0.367 176.488 176.117 0.006 0.000 1.008 104 I CA -0.720 60.590 61.300 0.016 0.000 1.226 104 I CB 1.187 39.190 38.000 0.004 0.000 1.371 104 I HN 0.088 nan 8.210 nan 0.000 0.468 105 V N 6.615 126.530 119.914 0.001 0.000 2.655 105 V HA -0.031 4.089 4.120 -0.000 0.000 0.300 105 V C 0.990 177.059 176.094 -0.043 0.000 1.044 105 V CA -0.552 61.733 62.300 -0.025 0.000 1.095 105 V CB 0.244 32.045 31.823 -0.036 0.000 0.952 105 V HN 0.877 nan 8.190 nan 0.000 0.485 106 E N 7.659 127.823 120.200 -0.060 0.000 2.415 106 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 106 E C -1.679 174.876 176.600 -0.075 0.000 1.038 106 E CA -1.069 55.296 56.400 -0.059 0.000 0.921 106 E CB 0.311 29.973 29.700 -0.063 0.000 0.950 106 E HN 0.437 nan 8.360 nan 0.000 0.438 107 P HA -0.264 nan 4.420 nan 0.000 0.216 107 P C 0.465 177.733 177.300 -0.053 0.000 1.154 107 P CA 1.680 64.755 63.100 -0.041 0.000 0.865 107 P CB 0.059 31.746 31.700 -0.022 0.000 0.789 108 E N -0.463 119.700 120.200 -0.062 0.000 2.516 108 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 108 E C 1.106 177.584 176.600 -0.203 0.000 1.069 108 E CA 0.527 56.896 56.400 -0.052 0.000 0.876 108 E CB -0.179 29.516 29.700 -0.008 0.000 0.843 108 E HN 0.431 nan 8.360 nan 0.000 0.530 109 K N 0.276 120.464 120.400 -0.353 0.000 2.533 109 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 109 K C -0.087 176.277 176.600 -0.394 0.000 1.096 109 K CA -0.225 55.589 56.287 -0.789 0.000 1.056 109 K CB 0.991 33.002 32.500 -0.815 0.000 0.890 109 K HN -0.124 nan 8.250 nan 0.000 0.552 110 R N 0.937 121.337 120.500 -0.167 0.000 2.491 110 R HA 0.239 4.579 4.340 -0.000 0.000 0.283 110 R C 0.424 176.726 176.300 0.004 0.000 1.072 110 R CA -0.016 56.047 56.100 -0.062 0.000 1.048 110 R CB 0.987 31.266 30.300 -0.035 0.000 0.983 110 R HN 0.121 nan 8.270 nan 0.000 0.450 111 G N 0.454 109.272 108.800 0.030 0.000 2.816 111 G HA2 0.221 4.181 3.960 -0.000 0.000 0.288 111 G HA3 0.221 4.181 3.960 -0.000 0.000 0.288 111 G C -0.083 174.824 174.900 0.012 0.000 1.334 111 G CA -0.750 44.389 45.100 0.064 0.000 0.978 111 G HN 0.634 nan 8.290 nan 0.000 0.493 112 K N -1.233 119.124 120.400 -0.072 0.000 2.444 112 K HA 0.188 4.508 4.320 -0.000 0.000 0.193 112 K C -0.676 175.747 176.600 -0.294 0.000 1.024 112 K CA 0.161 56.320 56.287 -0.214 0.000 1.077 112 K CB -0.014 32.289 32.500 -0.329 0.000 0.833 112 K HN 0.339 nan 8.250 nan 0.000 0.517 113 Y N 0.690 121.019 120.300 0.049 0.000 2.419 113 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 113 Y C -0.002 175.948 175.900 0.082 0.000 1.162 113 Y CA -1.262 56.877 58.100 0.066 0.000 1.174 113 Y CB 1.785 40.277 38.460 0.055 0.000 1.228 113 Y HN -0.308 nan 8.280 nan 0.000 0.473 114 V N 3.336 123.436 119.914 0.308 0.000 2.495 114 V HA 0.542 4.661 4.120 -0.000 0.000 0.298 114 V C -0.824 175.444 176.094 0.290 0.000 1.031 114 V CA -0.886 61.562 62.300 0.247 0.000 0.871 114 V CB 1.561 33.511 31.823 0.212 0.000 0.988 114 V HN 0.505 nan 8.190 nan 0.000 0.432 115 V N 3.313 123.385 119.914 0.263 0.000 2.487 115 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 115 V C -0.346 175.960 176.094 0.354 0.000 1.028 115 V CA -0.488 61.994 62.300 0.303 0.000 0.860 115 V CB 1.763 33.751 31.823 0.276 0.000 0.991 115 V HN 0.964 nan 8.190 nan 0.000 0.427 116 C N 6.239 125.756 119.300 0.361 0.000 2.322 116 C HA 0.901 5.360 4.460 -0.000 0.000 0.324 116 C C -0.255 174.982 174.990 0.411 0.000 1.284 116 C CA -0.803 58.400 59.018 0.310 0.000 1.606 116 C CB -0.343 27.587 27.740 0.317 0.000 2.251 116 C HN 0.868 nan 8.230 nan 0.000 0.502 117 F N 0.332 120.405 119.950 0.205 0.000 2.686 117 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 117 F C -1.142 174.646 175.800 -0.020 0.000 1.128 117 F CA -0.995 57.106 58.000 0.167 0.000 0.946 117 F CB 1.155 40.248 39.000 0.155 0.000 1.336 117 F HN 0.309 nan 8.300 nan 0.000 0.457 118 D N 3.221 123.780 120.400 0.265 0.000 2.461 118 D HA 0.364 5.003 4.640 -0.000 0.000 0.240 118 D C -1.795 174.682 176.300 0.296 0.000 1.094 118 D CA -2.610 51.432 54.000 0.070 0.000 0.868 118 D CB 1.989 42.860 40.800 0.118 0.000 1.062 118 D HN 0.295 nan 8.370 nan 0.000 0.530 119 P HA -0.121 nan 4.420 nan 0.000 0.216 119 P C 0.411 177.847 177.300 0.225 0.000 1.153 119 P CA 0.552 63.848 63.100 0.327 0.000 0.858 119 P CB 0.818 32.704 31.700 0.310 0.000 0.789 120 L N 0.065 121.391 121.223 0.171 0.000 2.492 120 L HA 0.383 4.723 4.340 -0.000 0.000 0.259 120 L C -1.081 175.868 176.870 0.132 0.000 1.229 120 L CA -0.949 53.991 54.840 0.166 0.000 0.903 120 L CB 0.649 42.773 42.059 0.108 0.000 1.114 120 L HN -0.293 nan 8.230 nan 0.000 0.494 121 D N 2.683 123.170 120.400 0.144 0.000 2.425 121 D HA 0.469 5.108 4.640 -0.000 0.000 0.247 121 D C 1.315 177.668 176.300 0.088 0.000 1.147 121 D CA 1.590 55.652 54.000 0.103 0.000 0.879 121 D CB 0.930 41.783 40.800 0.087 0.000 1.179 121 D HN 0.814 nan 8.370 nan 0.000 0.456 122 G N 2.577 111.421 108.800 0.073 0.000 2.157 122 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 122 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 122 G C 1.147 176.084 174.900 0.061 0.000 0.979 122 G CA 0.856 45.993 45.100 0.061 0.000 0.650 122 G HN 0.864 nan 8.290 nan 0.000 0.529 123 S N -0.265 115.473 115.700 0.064 0.000 2.447 123 S HA 0.023 4.493 4.470 -0.000 0.000 0.233 123 S C 2.259 176.886 174.600 0.044 0.000 1.006 123 S CA 1.823 60.055 58.200 0.054 0.000 0.957 123 S CB -0.218 63.012 63.200 0.050 0.000 0.773 123 S HN 0.643 nan 8.310 nan 0.000 0.507 124 S N 2.756 118.484 115.700 0.046 0.000 2.383 124 S HA -0.058 4.411 4.470 -0.000 0.000 0.229 124 S C 1.172 175.796 174.600 0.040 0.000 1.030 124 S CA 1.398 59.623 58.200 0.043 0.000 1.002 124 S CB -0.547 62.684 63.200 0.051 0.000 0.829 124 S HN 0.780 nan 8.310 nan 0.000 0.467 125 N N 0.341 119.066 118.700 0.042 0.000 2.380 125 N HA 0.260 4.999 4.740 -0.000 0.000 0.255 125 N C 0.731 176.260 175.510 0.032 0.000 1.158 125 N CA -0.139 52.932 53.050 0.036 0.000 0.878 125 N CB 0.279 38.787 38.487 0.035 0.000 1.138 125 N HN 0.167 nan 8.380 nan 0.000 0.509 126 I N 1.412 122.002 120.570 0.034 0.000 2.454 126 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 126 I C 1.471 177.604 176.117 0.028 0.000 1.156 126 I CA 1.501 62.821 61.300 0.033 0.000 1.433 126 I CB -0.060 37.960 38.000 0.033 0.000 1.082 126 I HN 0.179 nan 8.210 nan 0.000 0.432 127 D N 0.421 120.837 120.400 0.027 0.000 2.133 127 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 127 D C 2.130 178.442 176.300 0.020 0.000 0.997 127 D CA 1.924 55.939 54.000 0.025 0.000 0.840 127 D CB -0.710 40.105 40.800 0.025 0.000 0.947 127 D HN 0.614 nan 8.370 nan 0.000 0.452 128 C N 0.205 119.516 119.300 0.020 0.000 2.573 128 C HA 0.363 4.823 4.460 -0.000 0.000 0.273 128 C C 1.593 176.592 174.990 0.015 0.000 1.346 128 C CA -0.600 58.427 59.018 0.016 0.000 1.702 128 C CB -1.672 26.077 27.740 0.015 0.000 1.751 128 C HN 0.402 nan 8.230 nan 0.000 0.583 129 L N -0.907 120.328 121.223 0.018 0.000 4.232 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.415 129 L C 0.706 177.591 176.870 0.025 0.000 1.168 129 L CA 0.376 55.229 54.840 0.021 0.000 0.966 129 L CB -2.240 39.828 42.059 0.014 0.000 2.052 129 L HN 0.534 nan 8.230 nan 0.000 0.887 130 V N 0.595 120.523 119.914 0.023 0.000 2.999 130 V HA 0.161 4.281 4.120 -0.000 0.000 0.307 130 V C 1.338 177.452 176.094 0.035 0.000 1.084 130 V CA 0.556 62.867 62.300 0.020 0.000 1.155 130 V CB 1.716 33.545 31.823 0.011 0.000 0.975 130 V HN 0.336 nan 8.190 nan 0.000 0.490 131 S N 4.316 120.035 115.700 0.031 0.000 2.558 131 S HA 0.346 4.816 4.470 -0.000 0.000 0.288 131 S C -0.219 174.420 174.600 0.065 0.000 1.318 131 S CA 0.130 58.362 58.200 0.053 0.000 1.056 131 S CB 0.720 63.938 63.200 0.029 0.000 0.853 131 S HN 1.129 nan 8.310 nan 0.000 0.505 132 V N 0.120 120.114 119.914 0.133 0.000 3.155 132 V HA 1.110 5.230 4.120 -0.000 0.000 0.313 132 V C 0.251 176.488 176.094 0.238 0.000 1.162 132 V CA -0.546 61.856 62.300 0.169 0.000 1.048 132 V CB 1.686 33.624 31.823 0.193 0.000 1.092 132 V HN 0.980 nan 8.190 nan 0.000 0.447 133 G N -0.548 108.386 108.800 0.223 0.000 2.600 133 G HA2 0.621 4.581 3.960 -0.000 0.000 0.293 133 G HA3 0.621 4.581 3.960 -0.000 0.000 0.293 133 G C -1.286 173.744 174.900 0.217 0.000 1.408 133 G CA -0.336 44.813 45.100 0.082 0.000 0.782 133 G HN 0.872 nan 8.290 nan 0.000 0.482 134 T N 0.845 115.496 114.554 0.162 0.000 2.792 134 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 134 T C -0.194 174.681 174.700 0.292 0.000 0.990 134 T CA -0.109 62.153 62.100 0.270 0.000 0.960 134 T CB 0.989 70.040 68.868 0.306 0.000 0.939 134 T HN 0.422 nan 8.240 nan 0.000 0.439 135 I N 4.274 125.027 120.570 0.305 0.000 2.530 135 I HA 0.708 4.878 4.170 -0.000 0.000 0.297 135 I C -0.821 175.523 176.117 0.379 0.000 1.011 135 I CA -1.178 60.279 61.300 0.262 0.000 1.107 135 I CB 1.534 39.635 38.000 0.169 0.000 1.285 135 I HN 0.631 nan 8.210 nan 0.000 0.436 136 F N 2.366 122.418 119.950 0.169 0.000 2.631 136 F HA 0.928 5.454 4.527 -0.001 0.000 0.308 136 F C -0.465 175.376 175.800 0.069 0.000 1.097 136 F CA -1.020 57.073 58.000 0.155 0.000 0.952 136 F CB 1.634 40.678 39.000 0.073 0.000 1.307 136 F HN 0.432 nan 8.300 nan 0.000 0.450 137 G N 2.308 111.222 108.800 0.191 0.000 2.719 137 G HA2 0.662 4.622 3.960 -0.000 0.000 0.298 137 G HA3 0.662 4.622 3.960 -0.000 0.000 0.298 137 G C -1.870 173.002 174.900 -0.046 0.000 1.433 137 G CA -0.876 44.185 45.100 -0.064 0.000 1.034 137 G HN 0.790 nan 8.290 nan 0.000 0.517 138 I N 1.661 122.099 120.570 -0.221 0.000 2.406 138 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 138 I C -0.981 174.964 176.117 -0.286 0.000 0.999 138 I CA -0.845 60.375 61.300 -0.134 0.000 1.124 138 I CB 1.702 39.644 38.000 -0.097 0.000 1.289 138 I HN 0.375 nan 8.210 nan 0.000 0.441 139 Y N 4.083 124.458 120.300 0.125 0.000 2.562 139 Y HA 0.546 5.096 4.550 -0.000 0.000 0.343 139 Y C 0.151 176.194 175.900 0.238 0.000 1.025 139 Y CA -0.873 57.305 58.100 0.130 0.000 1.082 139 Y CB 1.595 40.098 38.460 0.071 0.000 1.264 139 Y HN 0.425 nan 8.280 nan 0.000 0.478 140 R N 2.291 122.990 120.500 0.332 0.000 2.297 140 R HA 0.223 4.562 4.340 -0.000 0.000 0.308 140 R C -0.362 175.974 176.300 0.061 0.000 1.029 140 R CA -0.757 55.406 56.100 0.105 0.000 0.929 140 R CB 0.711 31.034 30.300 0.038 0.000 1.046 140 R HN 0.689 nan 8.270 nan 0.000 0.461 141 K N 3.463 123.852 120.400 -0.017 0.000 2.472 141 K HA -0.125 4.195 4.320 -0.000 0.000 0.280 141 K C 0.513 177.102 176.600 -0.019 0.000 1.028 141 K CA 0.348 56.630 56.287 -0.009 0.000 1.045 141 K CB 0.807 33.288 32.500 -0.031 0.000 0.902 141 K HN 0.409 nan 8.250 nan 0.000 0.478 142 K N 2.351 122.745 120.400 -0.010 0.000 2.078 142 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 142 K C 0.509 177.098 176.600 -0.017 0.000 1.043 142 K CA 0.633 56.914 56.287 -0.011 0.000 0.960 142 K CB -0.032 32.460 32.500 -0.013 0.000 0.761 142 K HN 0.477 nan 8.250 nan 0.000 0.448 143 S N -0.380 115.308 115.700 -0.021 0.000 2.585 143 S HA 0.063 4.533 4.470 -0.000 0.000 0.273 143 S C 0.818 175.406 174.600 -0.019 0.000 1.339 143 S CA 0.110 58.299 58.200 -0.019 0.000 1.028 143 S CB 0.899 64.086 63.200 -0.021 0.000 0.906 143 S HN 0.510 nan 8.310 nan 0.000 0.528 144 T N 0.292 114.836 114.554 -0.016 0.000 3.086 144 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 144 T C -0.007 174.685 174.700 -0.014 0.000 1.074 144 T CA -0.389 61.702 62.100 -0.016 0.000 0.988 144 T CB -0.267 68.593 68.868 -0.013 0.000 0.988 144 T HN 0.486 nan 8.240 nan 0.000 0.530 145 D N 2.644 123.036 120.400 -0.014 0.000 2.368 145 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 145 D C 0.556 176.849 176.300 -0.012 0.000 1.169 145 D CA -0.043 53.949 54.000 -0.013 0.000 0.906 145 D CB 0.469 41.261 40.800 -0.013 0.000 1.187 145 D HN 0.220 nan 8.370 nan 0.000 0.435 146 E N 1.625 121.818 120.200 -0.011 0.000 2.534 146 E HA -0.002 4.348 4.350 -0.000 0.000 0.264 146 E C -1.942 174.651 176.600 -0.011 0.000 0.981 146 E CA -0.761 55.633 56.400 -0.011 0.000 0.948 146 E CB -0.217 29.476 29.700 -0.011 0.000 0.934 146 E HN 0.250 nan 8.360 nan 0.000 0.459 147 P HA -0.070 nan 4.420 nan 0.000 0.262 147 P C -0.449 176.847 177.300 -0.006 0.000 1.182 147 P CA 0.383 63.479 63.100 -0.006 0.000 0.761 147 P CB 0.626 32.325 31.700 -0.002 0.000 0.795 148 S N 0.895 116.591 115.700 -0.006 0.000 2.688 148 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 148 S C 1.155 175.751 174.600 -0.006 0.000 1.175 148 S CA -0.500 57.697 58.200 -0.006 0.000 0.818 148 S CB 1.243 64.436 63.200 -0.012 0.000 1.157 148 S HN 0.482 nan 8.310 nan 0.000 0.482 149 E N 0.938 121.135 120.200 -0.005 0.000 2.209 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 149 E C 1.310 177.892 176.600 -0.029 0.000 0.993 149 E CA 1.160 57.554 56.400 -0.011 0.000 0.819 149 E CB -0.477 29.223 29.700 -0.001 0.000 0.745 149 E HN 0.647 nan 8.360 nan 0.000 0.477 150 K N 0.674 121.057 120.400 -0.029 0.000 2.211 150 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 150 K C 1.552 178.119 176.600 -0.055 0.000 1.047 150 K CA 1.422 57.685 56.287 -0.041 0.000 0.935 150 K CB -0.040 32.441 32.500 -0.032 0.000 0.728 150 K HN 0.244 nan 8.250 nan 0.000 0.452 151 D N 0.688 121.062 120.400 -0.042 0.000 2.310 151 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 151 D C 1.375 177.628 176.300 -0.079 0.000 0.965 151 D CA 0.824 54.796 54.000 -0.046 0.000 0.879 151 D CB 0.158 40.949 40.800 -0.015 0.000 0.921 151 D HN 0.242 nan 8.370 nan 0.000 0.510 152 A N 0.138 122.909 122.820 -0.081 0.000 2.308 152 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 152 A C 1.312 178.774 177.584 -0.203 0.000 1.216 152 A CA -0.188 51.779 52.037 -0.117 0.000 0.864 152 A CB -0.051 18.924 19.000 -0.041 0.000 0.902 152 A HN 0.123 nan 8.150 nan 0.000 0.499 153 L N 1.267 122.385 121.223 -0.174 0.000 2.796 153 L HA 0.197 4.537 4.340 -0.000 0.000 0.235 153 L C -0.221 176.524 176.870 -0.210 0.000 1.344 153 L CA -0.039 54.700 54.840 -0.169 0.000 1.245 153 L CB -0.378 41.618 42.059 -0.105 0.000 1.556 153 L HN 0.424 nan 8.230 nan 0.000 0.423 154 Q N 1.761 121.340 119.800 -0.369 0.000 2.306 154 Q HA 0.471 4.811 4.340 -0.000 0.000 0.265 154 Q C -2.318 173.504 176.000 -0.296 0.000 1.022 154 Q CA -2.050 53.532 55.803 -0.367 0.000 0.853 154 Q CB 2.229 30.633 28.738 -0.558 0.000 1.327 154 Q HN 0.075 nan 8.270 nan 0.000 0.449 155 P HA -0.027 nan 4.420 nan 0.000 0.271 155 P C 0.351 177.741 177.300 0.150 0.000 1.218 155 P CA 0.099 63.204 63.100 0.008 0.000 0.780 155 P CB 0.758 32.474 31.700 0.027 0.000 0.901 156 G N 2.448 111.366 108.800 0.196 0.000 2.499 156 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 156 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 156 G C 1.608 176.660 174.900 0.253 0.000 1.109 156 G CA 0.369 45.640 45.100 0.285 0.000 0.749 156 G HN 0.423 nan 8.290 nan 0.000 0.568 157 R N 0.819 121.441 120.500 0.204 0.000 2.193 157 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 157 R C 1.548 177.967 176.300 0.199 0.000 1.110 157 R CA 1.094 57.305 56.100 0.185 0.000 0.988 157 R CB -0.309 30.065 30.300 0.125 0.000 0.871 157 R HN 0.268 nan 8.270 nan 0.000 0.458 158 N N -0.318 118.531 118.700 0.249 0.000 2.398 158 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 158 N C -0.311 175.329 175.510 0.216 0.000 1.122 158 N CA 0.094 53.298 53.050 0.256 0.000 0.866 158 N CB 0.069 38.715 38.487 0.265 0.000 0.970 158 N HN 0.176 nan 8.380 nan 0.000 0.462 159 L N 0.403 121.614 121.223 -0.020 0.000 2.559 159 L HA -0.043 4.297 4.340 -0.000 0.000 0.282 159 L C 1.580 178.244 176.870 -0.344 0.000 1.232 159 L CA 0.089 54.590 54.840 -0.565 0.000 0.885 159 L CB 0.840 42.289 42.059 -1.017 0.000 1.131 159 L HN -0.045 nan 8.230 nan 0.000 0.498 160 V N 3.126 122.869 119.914 -0.285 0.000 3.263 160 V HA 0.423 4.543 4.120 -0.000 0.000 0.248 160 V C 0.583 176.604 176.094 -0.120 0.000 1.145 160 V CA 1.065 63.316 62.300 -0.083 0.000 1.107 160 V CB 0.691 32.546 31.823 0.053 0.000 0.797 160 V HN 0.834 nan 8.190 nan 0.000 0.467 161 A N -0.628 122.022 122.820 -0.282 0.000 2.594 161 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 161 A C -0.815 176.608 177.584 -0.268 0.000 1.061 161 A CA 0.093 52.034 52.037 -0.160 0.000 0.689 161 A CB 1.485 20.469 19.000 -0.026 0.000 1.280 161 A HN 1.329 nan 8.150 nan 0.000 0.406 162 A N -0.143 122.572 122.820 -0.176 0.000 2.601 162 A HA 1.056 5.376 4.320 -0.000 0.000 0.291 162 A C -0.029 177.252 177.584 -0.505 0.000 1.075 162 A CA 0.237 52.050 52.037 -0.372 0.000 0.671 162 A CB 0.832 19.601 19.000 -0.385 0.000 1.277 162 A HN 2.833 nan 8.150 nan 0.000 0.417 163 G N -1.163 106.956 108.800 -1.136 0.000 2.360 163 G HA2 0.691 4.651 3.960 -0.000 0.000 0.276 163 G HA3 0.691 4.651 3.960 -0.000 0.000 0.276 163 G C -1.365 173.023 174.900 -0.852 0.000 1.256 163 G CA 0.628 45.215 45.100 -0.854 0.000 0.890 163 G HN 2.367 nan 8.290 nan 0.000 0.486 164 Y N -2.679 117.415 120.300 -0.342 0.000 2.677 164 Y HA 0.827 5.377 4.550 -0.000 0.000 0.334 164 Y C -0.452 175.441 175.900 -0.011 0.000 1.196 164 Y CA -1.227 56.826 58.100 -0.077 0.000 1.059 164 Y CB 1.066 39.452 38.460 -0.124 0.000 1.315 164 Y HN 1.558 nan 8.280 nan 0.000 0.455 165 A N 2.087 124.972 122.820 0.107 0.000 2.318 165 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 165 A C -2.010 175.354 177.584 -0.367 0.000 1.159 165 A CA -0.686 51.246 52.037 -0.175 0.000 0.799 165 A CB 1.282 20.157 19.000 -0.208 0.000 1.194 165 A HN 0.938 nan 8.150 nan 0.000 0.479 166 L N 2.837 123.867 121.223 -0.321 0.000 2.287 166 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 166 L C -1.594 175.061 176.870 -0.358 0.000 1.022 166 L CA -0.377 54.274 54.840 -0.314 0.000 0.814 166 L CB 0.592 42.542 42.059 -0.180 0.000 1.217 166 L HN 0.556 nan 8.230 nan 0.000 0.420 167 Y N 5.479 125.814 120.300 0.058 0.000 2.907 167 Y HA 0.639 5.189 4.550 -0.001 0.000 0.332 167 Y C 0.939 176.859 175.900 0.033 0.000 1.211 167 Y CA -0.205 57.925 58.100 0.049 0.000 1.387 167 Y CB 0.336 38.826 38.460 0.049 0.000 1.396 167 Y HN 0.737 nan 8.280 nan 0.000 0.519 168 G N 0.327 109.188 108.800 0.102 0.000 3.134 168 G HA2 0.150 4.110 3.960 -0.000 0.000 0.158 168 G HA3 0.150 4.110 3.960 -0.000 0.000 0.158 168 G C 1.138 176.083 174.900 0.075 0.000 1.334 168 G CA 0.022 45.168 45.100 0.076 0.000 1.001 168 G HN 0.387 nan 8.290 nan 0.000 0.600 169 S N -0.503 115.234 115.700 0.062 0.000 2.400 169 S HA 0.256 4.725 4.470 -0.000 0.000 0.232 169 S C 1.029 175.662 174.600 0.054 0.000 1.025 169 S CA 1.433 59.665 58.200 0.053 0.000 0.993 169 S CB -0.379 62.852 63.200 0.051 0.000 0.808 169 S HN 1.396 nan 8.310 nan 0.000 0.478 170 A N -0.054 122.802 122.820 0.061 0.000 2.532 170 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 170 A C -0.558 177.073 177.584 0.077 0.000 1.143 170 A CA -0.716 51.357 52.037 0.061 0.000 0.728 170 A CB 1.153 20.183 19.000 0.050 0.000 1.317 170 A HN 0.161 nan 8.150 nan 0.000 0.414 171 T N 1.686 116.297 114.554 0.095 0.000 2.767 171 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 171 T C -0.346 174.447 174.700 0.154 0.000 0.973 171 T CA 0.106 62.289 62.100 0.138 0.000 0.996 171 T CB 0.354 69.361 68.868 0.231 0.000 0.927 171 T HN 0.620 nan 8.240 nan 0.000 0.456 172 M N 4.445 124.096 119.600 0.085 0.000 2.457 172 M HA 0.682 5.162 4.480 -0.000 0.000 0.300 172 M C -2.018 174.272 176.300 -0.017 0.000 1.141 172 M CA -1.152 54.204 55.300 0.092 0.000 0.901 172 M CB 1.778 34.358 32.600 -0.034 0.000 1.687 172 M HN 0.505 nan 8.290 nan 0.000 0.449 173 L N 5.476 126.674 121.223 -0.041 0.000 2.305 173 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 173 L C -1.638 175.111 176.870 -0.203 0.000 1.013 173 L CA -0.404 54.265 54.840 -0.284 0.000 0.819 173 L CB 1.751 43.349 42.059 -0.767 0.000 1.227 173 L HN 0.567 nan 8.230 nan 0.000 0.417 174 V N 6.349 126.010 119.914 -0.422 0.000 2.347 174 V HA 0.422 4.541 4.120 -0.000 0.000 0.280 174 V C -0.435 175.485 176.094 -0.289 0.000 1.021 174 V CA -0.509 61.536 62.300 -0.424 0.000 0.847 174 V CB 1.356 32.645 31.823 -0.891 0.000 0.990 174 V HN 0.631 nan 8.190 nan 0.000 0.444 175 L N 5.528 126.719 121.223 -0.055 0.000 2.325 175 L HA 0.917 5.256 4.340 -0.000 0.000 0.281 175 L C 0.035 176.947 176.870 0.069 0.000 1.004 175 L CA -0.197 54.667 54.840 0.040 0.000 0.823 175 L CB 1.385 43.498 42.059 0.089 0.000 1.236 175 L HN 0.687 nan 8.230 nan 0.000 0.415 176 A N 6.653 129.527 122.820 0.090 0.000 2.331 176 A HA 0.940 5.259 4.320 -0.000 0.000 0.320 176 A C -0.669 177.104 177.584 0.315 0.000 1.138 176 A CA -0.551 51.580 52.037 0.158 0.000 0.790 176 A CB 0.985 20.067 19.000 0.137 0.000 1.206 176 A HN 0.815 nan 8.150 nan 0.000 0.470 177 M N 0.238 119.996 119.600 0.264 0.000 3.079 177 M HA 0.286 4.766 4.480 -0.000 0.000 0.277 177 M C -0.259 176.154 176.300 0.189 0.000 1.317 177 M CA -0.816 54.654 55.300 0.284 0.000 0.793 177 M CB 0.928 33.648 32.600 0.199 0.000 1.690 177 M HN 0.623 nan 8.290 nan 0.000 0.451 178 D N 0.899 121.400 120.400 0.168 0.000 2.158 178 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 178 D C 1.809 178.149 176.300 0.067 0.000 0.995 178 D CA 1.699 55.760 54.000 0.101 0.000 0.846 178 D CB -0.137 40.718 40.800 0.091 0.000 0.941 178 D HN 0.761 nan 8.370 nan 0.000 0.456 179 C N -0.749 118.604 119.300 0.088 0.000 2.491 179 C HA 0.490 4.950 4.460 -0.000 0.000 0.277 179 C C 1.341 176.386 174.990 0.092 0.000 1.455 179 C CA 0.155 59.226 59.018 0.088 0.000 1.758 179 C CB -1.093 26.714 27.740 0.111 0.000 1.745 179 C HN 0.397 nan 8.230 nan 0.000 0.558 180 G N -0.550 108.294 108.800 0.073 0.000 2.331 180 G HA2 0.235 4.195 3.960 -0.000 0.000 0.479 180 G HA3 0.235 4.195 3.960 -0.000 0.000 0.479 180 G C -1.191 173.733 174.900 0.039 0.000 1.262 180 G CA -0.229 44.891 45.100 0.033 0.000 1.029 180 G HN 0.735 nan 8.290 nan 0.000 0.487 181 V N 1.077 120.988 119.914 -0.004 0.000 2.398 181 V HA 0.646 4.765 4.120 -0.000 0.000 0.286 181 V C -0.059 175.991 176.094 -0.074 0.000 1.026 181 V CA -0.715 61.571 62.300 -0.024 0.000 0.868 181 V CB 1.395 33.193 31.823 -0.043 0.000 0.982 181 V HN 0.696 nan 8.190 nan 0.000 0.443 182 N N 2.531 121.169 118.700 -0.104 0.000 2.258 182 N HA 0.612 5.352 4.740 -0.000 0.000 0.299 182 N C -1.249 174.081 175.510 -0.300 0.000 1.047 182 N CA -0.440 52.426 53.050 -0.306 0.000 0.814 182 N CB 1.828 39.977 38.487 -0.563 0.000 1.413 182 N HN 0.615 nan 8.380 nan 0.000 0.478 183 C N 2.056 121.086 119.300 -0.450 0.000 2.303 183 C HA 0.576 5.036 4.460 -0.000 0.000 0.326 183 C C -0.883 173.822 174.990 -0.475 0.000 1.285 183 C CA -0.815 58.035 59.018 -0.280 0.000 1.675 183 C CB -1.194 26.468 27.740 -0.130 0.000 2.289 183 C HN 0.585 nan 8.230 nan 0.000 0.512 184 F N 2.764 122.646 119.950 -0.114 0.000 2.507 184 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 184 F C 0.148 176.038 175.800 0.150 0.000 1.116 184 F CA -0.937 57.061 58.000 -0.002 0.000 0.930 184 F CB 1.293 40.280 39.000 -0.022 0.000 1.146 184 F HN 0.383 nan 8.300 nan 0.000 0.447 185 M N 3.972 123.746 119.600 0.290 0.000 2.209 185 M HA 0.490 4.969 4.480 -0.000 0.000 0.355 185 M C -1.308 175.101 176.300 0.183 0.000 1.171 185 M CA -0.857 54.572 55.300 0.216 0.000 1.069 185 M CB 1.094 33.749 32.600 0.091 0.000 1.622 185 M HN 0.539 nan 8.290 nan 0.000 0.459 186 L N 5.153 126.404 121.223 0.047 0.000 2.313 186 L HA 0.329 4.669 4.340 -0.000 0.000 0.282 186 L C -0.756 176.007 176.870 -0.178 0.000 1.092 186 L CA 0.439 55.062 54.840 -0.360 0.000 0.831 186 L CB 0.271 41.988 42.059 -0.570 0.000 1.159 186 L HN 0.631 nan 8.230 nan 0.000 0.442 187 D N 7.572 127.869 120.400 -0.171 0.000 2.428 187 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 187 D C -1.750 174.483 176.300 -0.111 0.000 1.123 187 D CA -1.991 51.953 54.000 -0.094 0.000 0.869 187 D CB 1.610 42.375 40.800 -0.057 0.000 1.032 187 D HN 0.418 nan 8.370 nan 0.000 0.506 188 P HA -0.133 nan 4.420 nan 0.000 0.221 188 P C 1.042 178.308 177.300 -0.057 0.000 1.145 188 P CA 0.579 63.633 63.100 -0.076 0.000 0.795 188 P CB 0.316 31.986 31.700 -0.050 0.000 0.775 189 A N 0.704 123.496 122.820 -0.046 0.000 1.969 189 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 189 A C 2.076 179.638 177.584 -0.037 0.000 1.169 189 A CA 1.688 53.704 52.037 -0.034 0.000 0.635 189 A CB -1.124 17.860 19.000 -0.025 0.000 0.810 189 A HN 0.418 nan 8.150 nan 0.000 0.445 190 I N -5.937 114.605 120.570 -0.048 0.000 4.338 190 I HA 0.498 4.668 4.170 -0.000 0.000 0.329 190 I C 0.953 177.033 176.117 -0.063 0.000 1.378 190 I CA 0.221 61.495 61.300 -0.044 0.000 1.170 190 I CB 0.021 38.002 38.000 -0.031 0.000 1.206 190 I HN 0.278 nan 8.210 nan 0.000 0.432 191 G N 2.322 111.064 108.800 -0.096 0.000 2.366 191 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.299 191 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.299 191 G C -0.331 174.476 174.900 -0.154 0.000 1.020 191 G CA 0.846 45.863 45.100 -0.137 0.000 1.026 191 G HN 0.674 nan 8.290 nan 0.000 0.512 192 E N -0.974 119.122 120.200 -0.174 0.000 2.256 192 E HA 0.679 5.028 4.350 -0.000 0.000 0.268 192 E C -0.600 175.910 176.600 -0.152 0.000 0.877 192 E CA -1.056 55.278 56.400 -0.110 0.000 0.757 192 E CB 0.643 30.329 29.700 -0.024 0.000 1.183 192 E HN 0.066 nan 8.360 nan 0.000 0.418 193 F N 4.600 124.567 119.950 0.028 0.000 2.413 193 F HA 0.297 4.824 4.527 -0.000 0.000 0.359 193 F C -0.024 175.876 175.800 0.168 0.000 1.122 193 F CA -0.489 57.554 58.000 0.072 0.000 1.160 193 F CB 0.445 39.438 39.000 -0.012 0.000 1.146 193 F HN 0.323 nan 8.300 nan 0.000 0.514 194 I N 5.425 126.181 120.570 0.310 0.000 2.331 194 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 194 I C -0.131 176.086 176.117 0.166 0.000 0.998 194 I CA -1.031 60.400 61.300 0.218 0.000 1.267 194 I CB 1.154 39.211 38.000 0.094 0.000 1.386 194 I HN 0.300 nan 8.210 nan 0.000 0.476 195 L N 8.779 130.034 121.223 0.054 0.000 2.500 195 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 195 L C 0.810 177.524 176.870 -0.260 0.000 1.149 195 L CA 0.579 55.173 54.840 -0.410 0.000 0.897 195 L CB 0.582 42.383 42.059 -0.431 0.000 1.178 195 L HN 0.536 nan 8.230 nan 0.000 0.473 196 V N 0.007 119.751 119.914 -0.282 0.000 3.612 196 V HA 0.489 4.608 4.120 -0.000 0.000 0.268 196 V C -0.143 175.845 176.094 -0.176 0.000 1.365 196 V CA 0.113 62.315 62.300 -0.163 0.000 1.044 196 V CB 0.233 32.005 31.823 -0.086 0.000 0.820 196 V HN 0.727 nan 8.190 nan 0.000 0.444 197 D N 1.549 121.795 120.400 -0.256 0.000 2.602 197 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 197 D C -1.022 175.116 176.300 -0.270 0.000 1.325 197 D CA -0.203 53.671 54.000 -0.210 0.000 0.952 197 D CB 2.157 42.861 40.800 -0.160 0.000 1.317 197 D HN 0.414 nan 8.370 nan 0.000 0.577 198 K N 0.649 120.927 120.400 -0.204 0.000 2.130 198 K HA 0.237 4.557 4.320 -0.000 0.000 0.268 198 K C -0.082 176.450 176.600 -0.113 0.000 0.983 198 K CA -0.757 55.420 56.287 -0.184 0.000 0.893 198 K CB 1.224 33.653 32.500 -0.118 0.000 1.066 198 K HN 0.217 nan 8.250 nan 0.000 0.450 199 D N 1.296 121.645 120.400 -0.086 0.000 2.810 199 D HA -0.165 4.475 4.640 -0.000 0.000 0.224 199 D C -0.826 175.441 176.300 -0.055 0.000 1.222 199 D CA 0.304 54.279 54.000 -0.042 0.000 0.698 199 D CB -0.627 40.167 40.800 -0.011 0.000 0.961 199 D HN 0.202 nan 8.370 nan 0.000 0.403 200 V N 2.338 122.207 119.914 -0.074 0.000 2.655 200 V HA 0.176 4.296 4.120 -0.000 0.000 0.300 200 V C 0.929 176.991 176.094 -0.053 0.000 1.044 200 V CA 0.300 62.557 62.300 -0.071 0.000 1.095 200 V CB 1.395 33.169 31.823 -0.081 0.000 0.952 200 V HN 0.165 nan 8.190 nan 0.000 0.485 201 K N 4.318 124.688 120.400 -0.050 0.000 2.378 201 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 201 K C -0.542 176.035 176.600 -0.038 0.000 0.931 201 K CA -0.705 55.559 56.287 -0.038 0.000 0.794 201 K CB 2.896 35.378 32.500 -0.031 0.000 1.181 201 K HN 0.624 nan 8.250 nan 0.000 0.425 202 I N 1.580 122.134 120.570 -0.026 0.000 2.662 202 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 202 I C 0.249 176.362 176.117 -0.007 0.000 1.046 202 I CA -0.324 60.965 61.300 -0.018 0.000 1.361 202 I CB 0.701 38.701 38.000 0.000 0.000 1.429 202 I HN 0.352 nan 8.210 nan 0.000 0.558 203 K N 5.435 125.833 120.400 -0.002 0.000 2.436 203 K HA -0.051 4.269 4.320 -0.000 0.000 0.275 203 K C 0.853 177.469 176.600 0.026 0.000 0.999 203 K CA 0.138 56.430 56.287 0.008 0.000 0.980 203 K CB 0.655 33.164 32.500 0.014 0.000 0.919 203 K HN 0.518 nan 8.250 nan 0.000 0.484 204 K N 2.108 122.523 120.400 0.026 0.000 2.103 204 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 204 K C 0.174 176.810 176.600 0.061 0.000 1.048 204 K CA 1.598 57.908 56.287 0.037 0.000 0.930 204 K CB 0.215 32.734 32.500 0.031 0.000 0.716 204 K HN 0.373 nan 8.250 nan 0.000 0.444 205 K N -0.753 119.686 120.400 0.064 0.000 2.525 205 K HA 0.304 4.624 4.320 -0.000 0.000 0.254 205 K C -0.993 175.653 176.600 0.077 0.000 0.934 205 K CA -0.660 55.686 56.287 0.098 0.000 0.802 205 K CB 1.998 34.560 32.500 0.103 0.000 1.295 205 K HN 0.160 nan 8.250 nan 0.000 0.433 206 G N 1.551 110.418 108.800 0.112 0.000 2.887 206 G HA2 0.408 4.368 3.960 -0.000 0.000 0.277 206 G HA3 0.408 4.368 3.960 -0.000 0.000 0.277 206 G C -0.615 174.168 174.900 -0.194 0.000 1.346 206 G CA -0.538 44.583 45.100 0.036 0.000 1.058 206 G HN 0.576 nan 8.290 nan 0.000 0.535 207 K N -0.499 119.703 120.400 -0.330 0.000 2.619 207 K HA 0.320 4.639 4.320 -0.000 0.000 0.201 207 K C -0.761 175.604 176.600 -0.391 0.000 1.090 207 K CA -0.100 55.674 56.287 -0.855 0.000 1.063 207 K CB 0.833 33.039 32.500 -0.490 0.000 0.810 207 K HN 0.137 nan 8.250 nan 0.000 0.506 208 I N 1.537 122.141 120.570 0.058 0.000 2.619 208 I HA 0.270 4.439 4.170 -0.000 0.000 0.292 208 I C -0.783 175.575 176.117 0.402 0.000 1.100 208 I CA -1.155 60.263 61.300 0.196 0.000 1.043 208 I CB 1.439 39.460 38.000 0.034 0.000 1.239 208 I HN 0.062 nan 8.210 nan 0.000 0.420 209 Y N 2.658 123.110 120.300 0.254 0.000 2.429 209 Y HA 0.791 5.341 4.550 -0.000 0.000 0.342 209 Y C -0.394 175.599 175.900 0.156 0.000 1.004 209 Y CA -1.191 57.022 58.100 0.188 0.000 1.075 209 Y CB 1.822 40.333 38.460 0.084 0.000 1.214 209 Y HN 0.470 nan 8.280 nan 0.000 0.455 210 S N 5.686 121.520 115.700 0.224 0.000 2.733 210 S HA 0.818 5.288 4.470 -0.000 0.000 0.294 210 S C -1.373 173.321 174.600 0.157 0.000 1.149 210 S CA -0.615 57.718 58.200 0.222 0.000 1.034 210 S CB 0.120 63.568 63.200 0.412 0.000 1.015 210 S HN 1.116 nan 8.310 nan 0.000 0.486 211 L N 2.357 123.549 121.223 -0.052 0.000 2.866 211 L HA 0.653 4.993 4.340 -0.000 0.000 0.262 211 L C -1.379 174.957 176.870 -0.890 0.000 0.986 211 L CA -1.101 53.461 54.840 -0.462 0.000 0.925 211 L CB 1.522 43.434 42.059 -0.244 0.000 1.484 211 L HN 0.500 nan 8.230 nan 0.000 0.414 212 N N 1.499 119.536 118.700 -1.106 0.000 2.421 212 N HA 0.121 4.861 4.740 -0.000 0.000 0.260 212 N C 0.317 175.689 175.510 -0.230 0.000 1.173 212 N CA 0.190 52.748 53.050 -0.818 0.000 0.960 212 N CB 0.636 38.742 38.487 -0.635 0.000 1.273 212 N HN 0.800 nan 8.380 nan 0.000 0.497 213 E N 1.504 121.626 120.200 -0.129 0.000 2.516 213 E HA -0.038 4.312 4.350 -0.000 0.000 0.199 213 E C 1.356 177.882 176.600 -0.122 0.000 1.069 213 E CA 0.148 56.574 56.400 0.043 0.000 0.876 213 E CB 0.178 29.942 29.700 0.108 0.000 0.843 213 E HN 0.689 nan 8.360 nan 0.000 0.530 214 G N 0.240 108.883 108.800 -0.262 0.000 2.559 214 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 214 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 214 G C 0.828 175.505 174.900 -0.372 0.000 1.126 214 G CA 0.234 45.154 45.100 -0.299 0.000 0.778 214 G HN 0.247 nan 8.290 nan 0.000 0.543 215 Y N 0.743 120.775 120.300 -0.448 0.000 2.490 215 Y HA 0.391 4.941 4.550 -0.000 0.000 0.281 215 Y C 2.638 177.953 175.900 -0.975 0.000 1.174 215 Y CA -0.584 57.104 58.100 -0.688 0.000 1.295 215 Y CB -0.223 37.698 38.460 -0.899 0.000 1.062 215 Y HN 0.226 nan 8.280 nan 0.000 0.522 216 A N 1.021 123.495 122.820 -0.577 0.000 1.923 216 A HA -0.409 3.911 4.320 -0.000 0.000 0.222 216 A C 2.345 179.837 177.584 -0.153 0.000 1.258 216 A CA 2.560 54.434 52.037 -0.271 0.000 0.670 216 A CB -0.794 18.186 19.000 -0.034 0.000 0.834 216 A HN 0.470 nan 8.150 nan 0.000 0.470 217 K N -1.186 119.142 120.400 -0.120 0.000 2.113 217 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 217 K C 0.464 177.039 176.600 -0.042 0.000 1.047 217 K CA 1.885 58.140 56.287 -0.053 0.000 0.928 217 K CB -0.187 32.286 32.500 -0.044 0.000 0.716 217 K HN 0.481 nan 8.250 nan 0.000 0.446 218 D N -0.397 119.946 120.400 -0.094 0.000 2.340 218 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 218 D C -0.222 176.095 176.300 0.028 0.000 1.081 218 D CA 0.015 53.991 54.000 -0.041 0.000 0.842 218 D CB 0.058 40.832 40.800 -0.043 0.000 0.934 218 D HN -0.003 nan 8.370 nan 0.000 0.511 219 F N 2.314 122.280 119.950 0.026 0.000 2.496 219 F HA 0.064 4.590 4.527 -0.000 0.000 0.344 219 F C 1.281 177.078 175.800 -0.006 0.000 1.155 219 F CA -1.387 56.618 58.000 0.008 0.000 1.302 219 F CB 0.261 39.271 39.000 0.017 0.000 1.159 219 F HN -0.096 nan 8.300 nan 0.000 0.595 220 D N 3.376 123.919 120.400 0.238 0.000 2.339 220 D HA 0.145 4.785 4.640 -0.000 0.000 0.245 220 D C -1.925 174.372 176.300 -0.005 0.000 1.115 220 D CA -1.519 52.533 54.000 0.086 0.000 0.917 220 D CB 0.439 41.285 40.800 0.077 0.000 1.192 220 D HN 0.176 nan 8.370 nan 0.000 0.428 221 P HA -0.271 nan 4.420 nan 0.000 0.216 221 P C 1.138 178.120 177.300 -0.530 0.000 1.150 221 P CA 1.922 64.856 63.100 -0.277 0.000 0.843 221 P CB -0.064 31.462 31.700 -0.290 0.000 0.787 222 A N -0.173 122.325 122.820 -0.536 0.000 1.930 222 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 222 A C 2.499 180.028 177.584 -0.093 0.000 1.175 222 A CA 1.715 53.504 52.037 -0.415 0.000 0.627 222 A CB -1.541 17.339 19.000 -0.200 0.000 0.815 222 A HN 0.086 nan 8.150 nan 0.000 0.443 223 V N -0.300 119.608 119.914 -0.010 0.000 2.358 223 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 223 V C 2.724 178.772 176.094 -0.077 0.000 1.047 223 V CA 2.381 64.670 62.300 -0.019 0.000 1.035 223 V CB -1.248 30.355 31.823 -0.367 0.000 0.658 223 V HN 0.596 nan 8.190 nan 0.000 0.452 224 T N -0.449 114.072 114.554 -0.055 0.000 2.684 224 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 224 T C 1.877 176.570 174.700 -0.011 0.000 1.036 224 T CA 1.981 64.087 62.100 0.009 0.000 1.148 224 T CB -0.209 68.681 68.868 0.036 0.000 0.863 224 T HN 0.622 nan 8.240 nan 0.000 0.436 225 E N -0.398 119.786 120.200 -0.026 0.000 2.072 225 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 225 E C 2.062 178.674 176.600 0.020 0.000 0.985 225 E CA 0.834 57.243 56.400 0.015 0.000 0.801 225 E CB -0.208 29.544 29.700 0.088 0.000 0.750 225 E HN 0.582 nan 8.360 nan 0.000 0.452 226 Y N 1.280 121.546 120.300 -0.057 0.000 2.128 226 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 226 Y C 1.997 177.810 175.900 -0.146 0.000 1.154 226 Y CA 1.552 59.619 58.100 -0.055 0.000 1.149 226 Y CB -0.186 38.319 38.460 0.076 0.000 0.976 226 Y HN 0.100 nan 8.280 nan 0.000 0.505 227 I N 0.313 120.723 120.570 -0.267 0.000 2.226 227 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 227 I C 2.267 178.161 176.117 -0.371 0.000 1.100 227 I CA 1.301 62.323 61.300 -0.462 0.000 1.374 227 I CB -1.479 36.362 38.000 -0.265 0.000 1.057 227 I HN 0.343 nan 8.210 nan 0.000 0.413 228 Q N 0.745 120.453 119.800 -0.153 0.000 2.135 228 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 228 Q C 2.357 178.349 176.000 -0.014 0.000 0.981 228 Q CA 1.349 57.157 55.803 0.008 0.000 0.856 228 Q CB -0.316 28.437 28.738 0.025 0.000 0.902 228 Q HN 0.542 nan 8.270 nan 0.000 0.425 229 R N -0.001 120.394 120.500 -0.176 0.000 2.148 229 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 229 R C 2.021 178.128 176.300 -0.321 0.000 1.088 229 R CA 0.741 56.724 56.100 -0.195 0.000 0.985 229 R CB 0.050 30.219 30.300 -0.219 0.000 0.880 229 R HN -0.047 nan 8.270 nan 0.000 0.451 230 K N 0.822 120.894 120.400 -0.546 0.000 2.167 230 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 230 K C 1.588 177.990 176.600 -0.330 0.000 1.052 230 K CA 1.316 57.230 56.287 -0.621 0.000 0.956 230 K CB 0.225 32.131 32.500 -0.990 0.000 0.735 230 K HN 0.058 nan 8.250 nan 0.000 0.451 231 K N -1.250 118.952 120.400 -0.329 0.000 2.211 231 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 231 K C -0.234 175.955 176.600 -0.685 0.000 1.052 231 K CA 0.567 56.591 56.287 -0.437 0.000 0.973 231 K CB 0.324 32.548 32.500 -0.460 0.000 0.766 231 K HN -0.029 nan 8.250 nan 0.000 0.466 232 F N 1.490 121.392 119.950 -0.080 0.000 2.531 232 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 232 F C -2.566 173.201 175.800 -0.056 0.000 1.292 232 F CA -2.738 55.233 58.000 -0.048 0.000 1.184 232 F CB 0.870 39.843 39.000 -0.044 0.000 1.426 232 F HN -0.299 nan 8.300 nan 0.000 0.559 233 P HA 0.008 nan 4.420 nan 0.000 0.260 233 P C -1.991 175.342 177.300 0.055 0.000 1.185 233 P CA -0.661 62.456 63.100 0.029 0.000 0.763 233 P CB 0.528 32.249 31.700 0.035 0.000 0.776 234 P HA -0.159 nan 4.420 nan 0.000 0.220 234 P C 0.777 178.097 177.300 0.033 0.000 1.148 234 P CA 1.366 64.487 63.100 0.036 0.000 0.803 234 P CB -0.079 31.633 31.700 0.020 0.000 0.782 235 D N -2.121 118.299 120.400 0.033 0.000 2.325 235 D HA -0.040 4.599 4.640 -0.000 0.000 0.225 235 D C 0.166 176.487 176.300 0.035 0.000 1.096 235 D CA -0.164 53.855 54.000 0.032 0.000 0.844 235 D CB -1.142 39.678 40.800 0.034 0.000 0.925 235 D HN -0.043 nan 8.370 nan 0.000 0.513 236 N N 0.362 119.087 118.700 0.041 0.000 2.714 236 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 236 N C -0.134 175.399 175.510 0.037 0.000 1.117 236 N CA 1.088 54.163 53.050 0.042 0.000 0.719 236 N CB -1.596 36.913 38.487 0.036 0.000 1.081 236 N HN 0.603 nan 8.380 nan 0.000 0.557 237 S N -0.784 114.941 115.700 0.043 0.000 2.641 237 S HA 0.634 5.104 4.470 -0.000 0.000 0.261 237 S C 0.732 175.359 174.600 0.045 0.000 1.257 237 S CA -0.219 58.008 58.200 0.046 0.000 0.983 237 S CB 1.451 64.690 63.200 0.064 0.000 0.990 237 S HN 0.420 nan 8.310 nan 0.000 0.572 238 A N 1.539 124.383 122.820 0.040 0.000 2.488 238 A HA 0.521 4.841 4.320 -0.000 0.000 0.249 238 A C -2.283 175.342 177.584 0.068 0.000 1.083 238 A CA -1.197 50.858 52.037 0.030 0.000 0.768 238 A CB -1.112 17.891 19.000 0.005 0.000 1.017 238 A HN 0.667 nan 8.150 nan 0.000 0.496 239 P HA 0.176 nan 4.420 nan 0.000 0.269 239 P C -0.665 176.747 177.300 0.185 0.000 1.209 239 P CA 0.119 63.263 63.100 0.074 0.000 0.776 239 P CB 0.193 31.862 31.700 -0.051 0.000 0.876 240 Y N 0.588 120.897 120.300 0.016 0.000 2.379 240 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 240 Y C 1.629 177.599 175.900 0.117 0.000 1.238 240 Y CA 0.252 58.410 58.100 0.096 0.000 1.405 240 Y CB -0.093 38.489 38.460 0.203 0.000 1.310 240 Y HN 0.378 nan 8.280 nan 0.000 0.569 241 G N 0.298 109.187 108.800 0.149 0.000 2.476 241 G HA2 0.564 4.523 3.960 -0.000 0.000 0.286 241 G HA3 0.564 4.523 3.960 -0.000 0.000 0.286 241 G C -1.194 173.634 174.900 -0.120 0.000 1.177 241 G CA -0.394 44.716 45.100 0.017 0.000 0.870 241 G HN 0.800 nan 8.290 nan 0.000 0.528 242 A N 1.385 124.051 122.820 -0.257 0.000 2.337 242 A HA 0.909 5.229 4.320 -0.000 0.000 0.329 242 A C -0.146 177.277 177.584 -0.268 0.000 1.146 242 A CA -0.755 50.949 52.037 -0.556 0.000 0.800 242 A CB 1.298 19.937 19.000 -0.602 0.000 1.220 242 A HN 0.541 nan 8.150 nan 0.000 0.472 243 R N 0.561 120.931 120.500 -0.216 0.000 2.548 243 R HA 0.387 4.727 4.340 -0.000 0.000 0.280 243 R C -2.360 173.994 176.300 0.091 0.000 1.061 243 R CA -0.442 55.623 56.100 -0.059 0.000 0.915 243 R CB 1.568 31.829 30.300 -0.065 0.000 1.210 243 R HN 0.786 nan 8.270 nan 0.000 0.442 244 Y N 2.141 122.418 120.300 -0.039 0.000 2.325 244 Y HA 0.160 4.709 4.550 -0.000 0.000 0.336 244 Y C 0.364 176.281 175.900 0.029 0.000 1.130 244 Y CA -0.431 57.683 58.100 0.023 0.000 1.264 244 Y CB 0.895 39.365 38.460 0.017 0.000 1.128 244 Y HN 0.342 nan 8.280 nan 0.000 0.469 245 V N 3.417 123.163 119.914 -0.280 0.000 2.427 245 V HA -0.006 4.114 4.120 -0.000 0.000 0.248 245 V C 1.798 177.688 176.094 -0.340 0.000 1.051 245 V CA 2.381 64.543 62.300 -0.230 0.000 1.048 245 V CB -0.718 31.012 31.823 -0.156 0.000 0.666 245 V HN 1.207 nan 8.190 nan 0.000 0.456 246 G N -0.625 107.751 108.800 -0.707 0.000 2.195 246 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 246 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 246 G C 0.319 175.113 174.900 -0.176 0.000 0.990 246 G CA 0.170 44.977 45.100 -0.487 0.000 0.639 246 G HN 0.502 nan 8.290 nan 0.000 0.514 247 S N 0.556 116.152 115.700 -0.174 0.000 2.456 247 S HA 0.567 5.037 4.470 -0.000 0.000 0.316 247 S C 1.126 175.651 174.600 -0.126 0.000 1.089 247 S CA 0.096 58.249 58.200 -0.077 0.000 1.101 247 S CB 1.507 64.674 63.200 -0.055 0.000 0.995 247 S HN 0.385 nan 8.310 nan 0.000 0.468 248 M N 3.778 123.334 119.600 -0.073 0.000 2.082 248 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 248 M C 1.399 177.491 176.300 -0.346 0.000 1.069 248 M CA 2.073 57.254 55.300 -0.198 0.000 1.102 248 M CB -0.268 32.295 32.600 -0.062 0.000 1.336 248 M HN 0.574 nan 8.290 nan 0.000 0.404 249 V N 0.699 120.449 119.914 -0.274 0.000 2.332 249 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 249 V C 2.646 178.544 176.094 -0.326 0.000 1.055 249 V CA 1.970 64.025 62.300 -0.408 0.000 1.038 249 V CB -1.453 30.204 31.823 -0.278 0.000 0.651 249 V HN 0.662 nan 8.190 nan 0.000 0.450 250 A N -0.312 122.392 122.820 -0.193 0.000 1.873 250 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 250 A C 2.050 179.564 177.584 -0.118 0.000 1.186 250 A CA 1.796 53.772 52.037 -0.102 0.000 0.616 250 A CB -0.561 18.396 19.000 -0.072 0.000 0.823 250 A HN 0.531 nan 8.150 nan 0.000 0.442 251 D N -0.189 120.076 120.400 -0.225 0.000 2.117 251 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 251 D C 2.099 178.215 176.300 -0.305 0.000 0.982 251 D CA 1.456 55.312 54.000 -0.240 0.000 0.828 251 D CB -0.319 40.305 40.800 -0.293 0.000 0.967 251 D HN 0.213 nan 8.370 nan 0.000 0.464 252 V N 0.711 120.337 119.914 -0.481 0.000 2.358 252 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 252 V C 2.332 178.337 176.094 -0.149 0.000 1.047 252 V CA 1.602 63.673 62.300 -0.381 0.000 1.035 252 V CB -0.549 30.994 31.823 -0.465 0.000 0.658 252 V HN 0.211 nan 8.190 nan 0.000 0.452 253 H N 0.537 119.474 119.070 -0.222 0.000 2.353 253 H HA -0.142 4.414 4.556 -0.001 0.000 0.300 253 H C 2.451 177.803 175.328 0.041 0.000 1.090 253 H CA 2.182 58.219 56.048 -0.019 0.000 1.327 253 H CB -0.110 29.674 29.762 0.037 0.000 1.383 253 H HN 0.230 nan 8.280 nan 0.000 0.508 254 R N -0.502 120.004 120.500 0.010 0.000 2.081 254 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 254 R C 1.816 178.166 176.300 0.083 0.000 1.131 254 R CA 1.873 58.017 56.100 0.074 0.000 0.960 254 R CB -0.300 30.047 30.300 0.080 0.000 0.856 254 R HN 0.372 nan 8.270 nan 0.000 0.436 255 T N 1.869 116.445 114.554 0.037 0.000 2.720 255 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 255 T C 1.685 176.405 174.700 0.032 0.000 1.037 255 T CA 1.350 63.490 62.100 0.067 0.000 1.144 255 T CB -0.238 68.674 68.868 0.073 0.000 0.864 255 T HN 0.179 nan 8.240 nan 0.000 0.444 256 L N 1.168 122.375 121.223 -0.027 0.000 2.027 256 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 256 L C 2.413 179.211 176.870 -0.119 0.000 1.074 256 L CA 1.521 56.329 54.840 -0.053 0.000 0.745 256 L CB -0.645 41.394 42.059 -0.034 0.000 0.898 256 L HN 0.069 nan 8.230 nan 0.000 0.433 257 V N -1.228 118.552 119.914 -0.222 0.000 2.323 257 V HA -0.266 3.853 4.120 -0.000 0.000 0.244 257 V C 1.970 177.872 176.094 -0.321 0.000 1.041 257 V CA 1.945 64.053 62.300 -0.320 0.000 1.025 257 V CB -0.698 30.852 31.823 -0.455 0.000 0.656 257 V HN 0.474 nan 8.190 nan 0.000 0.451 258 Y N -0.032 120.217 120.300 -0.084 0.000 2.458 258 Y HA 0.514 5.064 4.550 -0.001 0.000 0.254 258 Y C 1.409 177.291 175.900 -0.031 0.000 1.120 258 Y CA 0.453 58.522 58.100 -0.052 0.000 1.282 258 Y CB 0.207 38.640 38.460 -0.045 0.000 1.109 258 Y HN 0.361 nan 8.280 nan 0.000 0.526 259 G N -0.219 108.648 108.800 0.112 0.000 2.796 259 G HA2 0.298 4.258 3.960 -0.000 0.000 0.571 259 G HA3 0.298 4.258 3.960 -0.000 0.000 0.571 259 G C 0.107 175.086 174.900 0.132 0.000 1.370 259 G CA -0.474 44.682 45.100 0.094 0.000 0.856 259 G HN 1.114 nan 8.290 nan 0.000 0.538 260 G N -1.264 107.629 108.800 0.155 0.000 2.337 260 G HA2 0.449 4.409 3.960 -0.000 0.000 0.197 260 G HA3 0.449 4.409 3.960 -0.000 0.000 0.197 260 G C -0.608 174.436 174.900 0.241 0.000 1.238 260 G CA 0.151 45.390 45.100 0.231 0.000 1.119 260 G HN 2.234 nan 8.290 nan 0.000 0.514 261 I N -0.556 120.184 120.570 0.284 0.000 2.722 261 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 261 I C -1.574 174.711 176.117 0.281 0.000 1.161 261 I CA -1.241 60.206 61.300 0.245 0.000 1.032 261 I CB 1.910 40.052 38.000 0.235 0.000 1.244 261 I HN 0.799 nan 8.210 nan 0.000 0.421 262 F N 7.915 127.906 119.950 0.068 0.000 2.507 262 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 262 F C -1.974 173.831 175.800 0.008 0.000 1.116 262 F CA -0.674 57.369 58.000 0.073 0.000 0.930 262 F CB 1.441 40.486 39.000 0.076 0.000 1.146 262 F HN 0.173 nan 8.300 nan 0.000 0.447 263 L N 6.812 127.504 121.223 -0.884 0.000 2.408 263 L HA 0.424 4.763 4.340 -0.000 0.000 0.268 263 L C -1.614 174.766 176.870 -0.817 0.000 0.986 263 L CA -0.716 53.663 54.840 -0.768 0.000 0.820 263 L CB 1.893 43.648 42.059 -0.508 0.000 1.303 263 L HN 0.579 nan 8.230 nan 0.000 0.411 264 Y N 3.949 123.917 120.300 -0.554 0.000 2.516 264 Y HA 0.398 4.948 4.550 -0.000 0.000 0.329 264 Y C -2.598 173.193 175.900 -0.182 0.000 1.095 264 Y CA -2.376 55.569 58.100 -0.258 0.000 1.213 264 Y CB 0.947 39.347 38.460 -0.101 0.000 1.109 264 Y HN 0.384 nan 8.280 nan 0.000 0.630 265 P HA 0.317 nan 4.420 nan 0.000 0.276 265 P C -0.138 177.197 177.300 0.058 0.000 1.261 265 P CA -0.205 62.881 63.100 -0.024 0.000 0.800 265 P CB 1.366 32.994 31.700 -0.121 0.000 1.066 266 A N 1.795 124.640 122.820 0.041 0.000 2.429 266 A HA 0.182 4.502 4.320 -0.000 0.000 0.242 266 A C 0.326 177.932 177.584 0.038 0.000 1.088 266 A CA 0.021 52.077 52.037 0.032 0.000 0.784 266 A CB -0.779 18.243 19.000 0.037 0.000 1.038 266 A HN 0.683 nan 8.150 nan 0.000 0.501 267 N N -0.802 117.887 118.700 -0.019 0.000 2.545 267 N HA 0.294 5.034 4.740 -0.000 0.000 0.289 267 N C 0.633 176.138 175.510 -0.008 0.000 1.279 267 N CA -0.914 52.106 53.050 -0.050 0.000 0.824 267 N CB 1.291 39.652 38.487 -0.210 0.000 1.395 267 N HN 0.678 nan 8.380 nan 0.000 0.526 268 K N 0.769 121.168 120.400 -0.002 0.000 2.148 268 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 268 K C 0.971 177.575 176.600 0.006 0.000 1.050 268 K CA 1.511 57.804 56.287 0.011 0.000 0.942 268 K CB 0.098 32.606 32.500 0.013 0.000 0.724 268 K HN 0.267 nan 8.250 nan 0.000 0.446 269 K N -0.081 120.319 120.400 -0.001 0.000 2.167 269 K HA 0.066 4.385 4.320 -0.000 0.000 0.203 269 K C 0.344 176.945 176.600 0.002 0.000 1.052 269 K CA 0.594 56.886 56.287 0.009 0.000 0.956 269 K CB 0.507 33.023 32.500 0.028 0.000 0.735 269 K HN -0.132 nan 8.250 nan 0.000 0.451 270 S N 1.305 116.995 115.700 -0.017 0.000 2.080 270 S HA 0.242 4.712 4.470 -0.000 0.000 0.162 270 S C -2.328 172.265 174.600 -0.012 0.000 1.618 270 S CA -1.047 57.143 58.200 -0.017 0.000 1.200 270 S CB 1.104 64.283 63.200 -0.034 0.000 1.135 270 S HN -0.010 nan 8.310 nan 0.000 0.455 271 P HA -0.119 nan 4.420 nan 0.000 0.218 271 P C 0.208 177.516 177.300 0.012 0.000 1.146 271 P CA 1.306 64.413 63.100 0.011 0.000 0.820 271 P CB -0.067 31.641 31.700 0.013 0.000 0.778 272 N N -1.106 117.594 118.700 0.001 0.000 2.321 272 N HA 0.345 5.085 4.740 -0.000 0.000 0.242 272 N C 0.406 175.906 175.510 -0.017 0.000 1.141 272 N CA 0.042 53.090 53.050 -0.004 0.000 0.864 272 N CB 0.411 38.894 38.487 -0.007 0.000 1.100 272 N HN 0.052 nan 8.380 nan 0.000 0.510 273 G N 1.231 110.022 108.800 -0.016 0.000 2.782 273 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.228 273 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.228 273 G C 0.179 175.036 174.900 -0.071 0.000 1.372 273 G CA 0.017 45.100 45.100 -0.029 0.000 0.862 273 G HN 0.315 nan 8.290 nan 0.000 0.547 274 K N -1.118 119.189 120.400 -0.156 0.000 2.344 274 K HA 0.414 4.733 4.320 -0.000 0.000 0.200 274 K C 1.363 177.798 176.600 -0.275 0.000 1.132 274 K CA 0.132 56.278 56.287 -0.234 0.000 0.935 274 K CB -0.026 32.262 32.500 -0.354 0.000 1.089 274 K HN 0.527 nan 8.250 nan 0.000 0.496 275 L N 2.707 123.711 121.223 -0.364 0.000 2.452 275 L HA 0.247 4.587 4.340 -0.000 0.000 0.267 275 L C -0.067 176.727 176.870 -0.127 0.000 1.188 275 L CA -0.571 54.138 54.840 -0.220 0.000 0.821 275 L CB 0.572 42.537 42.059 -0.157 0.000 1.102 275 L HN 0.080 nan 8.230 nan 0.000 0.470 276 R N 1.070 121.502 120.500 -0.113 0.000 2.357 276 R HA 0.155 4.495 4.340 -0.000 0.000 0.296 276 R C 0.616 176.754 176.300 -0.270 0.000 1.052 276 R CA -0.537 55.428 56.100 -0.225 0.000 0.988 276 R CB 0.665 30.719 30.300 -0.411 0.000 1.025 276 R HN 0.438 nan 8.270 nan 0.000 0.469 277 L N 2.951 124.034 121.223 -0.233 0.000 1.976 277 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 277 L C 1.295 178.053 176.870 -0.187 0.000 1.071 277 L CA 1.814 56.556 54.840 -0.163 0.000 0.746 277 L CB -0.570 41.422 42.059 -0.112 0.000 0.890 277 L HN 0.670 nan 8.230 nan 0.000 0.432 278 L N -0.918 120.125 121.223 -0.301 0.000 2.012 278 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 278 L C 1.920 178.739 176.870 -0.085 0.000 1.073 278 L CA 2.158 56.882 54.840 -0.194 0.000 0.748 278 L CB -0.927 41.012 42.059 -0.200 0.000 0.891 278 L HN 0.652 nan 8.230 nan 0.000 0.431 279 Y N -4.398 115.938 120.300 0.059 0.000 2.612 279 Y HA 0.465 5.014 4.550 -0.000 0.000 0.250 279 Y C 1.419 177.356 175.900 0.062 0.000 1.175 279 Y CA -0.663 57.481 58.100 0.072 0.000 1.205 279 Y CB -0.606 37.892 38.460 0.063 0.000 1.201 279 Y HN 0.140 nan 8.280 nan 0.000 0.532 280 E N -0.525 119.715 120.200 0.067 0.000 2.905 280 E HA 0.077 4.426 4.350 -0.000 0.000 0.197 280 E C 1.345 177.969 176.600 0.040 0.000 1.016 280 E CA 0.728 57.179 56.400 0.086 0.000 1.307 280 E CB -0.213 29.536 29.700 0.082 0.000 1.255 280 E HN 0.316 nan 8.360 nan 0.000 0.527 281 C N 1.448 120.752 119.300 0.007 0.000 2.473 281 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 281 C C 2.448 177.465 174.990 0.044 0.000 1.250 281 C CA 0.920 59.956 59.018 0.030 0.000 1.713 281 C CB -1.228 26.515 27.740 0.007 0.000 2.066 281 C HN 0.467 nan 8.230 nan 0.000 0.474 282 N N 1.046 119.769 118.700 0.038 0.000 2.036 282 N HA -0.137 4.602 4.740 -0.000 0.000 0.195 282 N C -1.045 174.512 175.510 0.078 0.000 1.037 282 N CA 1.544 54.638 53.050 0.073 0.000 0.855 282 N CB -0.812 37.735 38.487 0.099 0.000 1.033 282 N HN 0.427 nan 8.380 nan 0.000 0.423 283 P HA -0.135 nan 4.420 nan 0.000 0.215 283 P C 1.169 178.514 177.300 0.075 0.000 1.157 283 P CA 1.246 64.351 63.100 0.009 0.000 0.868 283 P CB 0.097 31.777 31.700 -0.034 0.000 0.788 284 M N -1.154 118.484 119.600 0.062 0.000 2.175 284 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 284 M C 2.106 178.458 176.300 0.086 0.000 1.063 284 M CA 1.534 56.872 55.300 0.063 0.000 1.119 284 M CB -2.034 30.567 32.600 0.001 0.000 1.377 284 M HN -0.115 nan 8.290 nan 0.000 0.415 285 A N -0.949 121.927 122.820 0.093 0.000 1.933 285 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 285 A C 2.175 179.822 177.584 0.104 0.000 1.175 285 A CA 1.294 53.384 52.037 0.088 0.000 0.628 285 A CB -1.058 17.993 19.000 0.085 0.000 0.814 285 A HN 0.479 nan 8.150 nan 0.000 0.444 286 Y N 0.474 120.777 120.300 0.005 0.000 2.200 286 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 286 Y C 2.383 178.281 175.900 -0.003 0.000 1.137 286 Y CA 1.871 59.967 58.100 -0.006 0.000 1.163 286 Y CB -0.243 38.195 38.460 -0.038 0.000 0.988 286 Y HN 0.072 nan 8.280 nan 0.000 0.518 287 V N 0.011 119.987 119.914 0.103 0.000 2.295 287 V HA -0.361 3.759 4.120 -0.000 0.000 0.246 287 V C 2.432 178.514 176.094 -0.021 0.000 1.049 287 V CA 1.969 64.290 62.300 0.035 0.000 1.024 287 V CB -0.644 31.262 31.823 0.139 0.000 0.648 287 V HN 0.416 nan 8.190 nan 0.000 0.447 288 M N -0.496 119.111 119.600 0.012 0.000 2.080 288 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 288 M C 2.205 178.481 176.300 -0.040 0.000 1.068 288 M CA 1.762 57.063 55.300 0.002 0.000 1.109 288 M CB -1.167 31.450 32.600 0.028 0.000 1.342 288 M HN 0.436 nan 8.290 nan 0.000 0.405 289 E N -0.370 119.786 120.200 -0.074 0.000 2.106 289 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 289 E C 1.926 178.439 176.600 -0.145 0.000 0.984 289 E CA 0.743 57.085 56.400 -0.097 0.000 0.806 289 E CB 0.101 29.744 29.700 -0.095 0.000 0.750 289 E HN 0.281 nan 8.360 nan 0.000 0.458 290 K N 0.029 120.284 120.400 -0.241 0.000 2.283 290 K HA -0.027 4.292 4.320 -0.000 0.000 0.202 290 K C 1.504 178.036 176.600 -0.115 0.000 1.048 290 K CA 0.673 56.825 56.287 -0.224 0.000 0.948 290 K CB 0.085 32.387 32.500 -0.330 0.000 0.742 290 K HN 0.034 nan 8.250 nan 0.000 0.458 291 A N 0.069 122.838 122.820 -0.086 0.000 2.307 291 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 291 A C 1.146 178.708 177.584 -0.037 0.000 1.228 291 A CA 0.676 52.683 52.037 -0.050 0.000 0.857 291 A CB -0.189 18.791 19.000 -0.033 0.000 0.897 291 A HN 0.310 nan 8.150 nan 0.000 0.495 292 G N -1.696 107.079 108.800 -0.041 0.000 2.137 292 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.237 292 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.237 292 G C 0.645 175.539 174.900 -0.010 0.000 1.002 292 G CA 0.427 45.512 45.100 -0.024 0.000 0.702 292 G HN 1.318 nan 8.290 nan 0.000 0.515 293 G N -1.352 107.441 108.800 -0.011 0.000 2.671 293 G HA2 0.832 4.792 3.960 -0.000 0.000 0.275 293 G HA3 0.832 4.792 3.960 -0.000 0.000 0.275 293 G C -0.195 174.709 174.900 0.007 0.000 1.368 293 G CA -0.842 44.263 45.100 0.007 0.000 1.044 293 G HN 0.413 nan 8.290 nan 0.000 0.543 294 M N -0.828 118.783 119.600 0.018 0.000 2.619 294 M HA 0.641 5.120 4.480 -0.000 0.000 0.297 294 M C -0.935 175.376 176.300 0.017 0.000 1.229 294 M CA -0.823 54.486 55.300 0.015 0.000 0.860 294 M CB 2.917 35.527 32.600 0.016 0.000 1.741 294 M HN 0.670 nan 8.290 nan 0.000 0.462 295 A N 1.264 124.091 122.820 0.011 0.000 2.497 295 A HA 0.669 4.989 4.320 -0.000 0.000 0.280 295 A C -0.990 176.590 177.584 -0.008 0.000 1.065 295 A CA -0.528 51.515 52.037 0.010 0.000 0.781 295 A CB 1.523 20.544 19.000 0.035 0.000 1.289 295 A HN 0.720 nan 8.150 nan 0.000 0.415 296 T N 0.140 114.669 114.554 -0.042 0.000 2.916 296 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 296 T C 1.214 175.857 174.700 -0.095 0.000 1.055 296 T CA 0.491 62.557 62.100 -0.057 0.000 1.009 296 T CB 1.509 70.345 68.868 -0.054 0.000 1.118 296 T HN 1.239 nan 8.240 nan 0.000 0.497 297 T N -0.437 114.062 114.554 -0.093 0.000 3.081 297 T HA 0.415 4.764 4.350 -0.000 0.000 0.250 297 T C 1.571 176.160 174.700 -0.186 0.000 1.100 297 T CA 1.057 63.094 62.100 -0.105 0.000 1.038 297 T CB -0.081 68.749 68.868 -0.062 0.000 0.962 297 T HN 1.430 nan 8.240 nan 0.000 0.516 298 G N 1.701 110.346 108.800 -0.259 0.000 2.376 298 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.208 298 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.208 298 G C 0.821 175.350 174.900 -0.618 0.000 1.032 298 G CA 0.470 45.180 45.100 -0.650 0.000 0.641 298 G HN 0.621 nan 8.290 nan 0.000 0.503 299 K N 1.430 121.692 120.400 -0.230 0.000 2.244 299 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 299 K C 0.822 177.417 176.600 -0.009 0.000 1.052 299 K CA 1.371 57.647 56.287 -0.019 0.000 0.980 299 K CB 0.159 32.687 32.500 0.047 0.000 0.838 299 K HN 0.673 nan 8.250 nan 0.000 0.481 300 E N -0.903 119.279 120.200 -0.030 0.000 2.447 300 E HA 0.455 4.805 4.350 -0.000 0.000 0.279 300 E C -1.607 174.984 176.600 -0.015 0.000 1.053 300 E CA -1.176 55.218 56.400 -0.009 0.000 0.840 300 E CB 0.943 30.646 29.700 0.005 0.000 1.409 300 E HN 0.066 nan 8.360 nan 0.000 0.461 301 A N 1.005 123.826 122.820 0.001 0.000 2.477 301 A HA 0.249 4.569 4.320 -0.000 0.000 0.246 301 A C 1.177 178.768 177.584 0.013 0.000 1.078 301 A CA -0.321 51.720 52.037 0.008 0.000 0.770 301 A CB 0.353 19.365 19.000 0.020 0.000 1.011 301 A HN 0.504 nan 8.150 nan 0.000 0.494 302 V N 2.933 122.855 119.914 0.013 0.000 2.324 302 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 302 V C 2.278 178.396 176.094 0.042 0.000 1.060 302 V CA 1.952 64.264 62.300 0.020 0.000 1.042 302 V CB -0.826 31.013 31.823 0.028 0.000 0.650 302 V HN 0.824 nan 8.190 nan 0.000 0.450 303 L N -0.083 121.177 121.223 0.062 0.000 2.353 303 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 303 L C 1.793 178.709 176.870 0.077 0.000 1.133 303 L CA 1.672 56.568 54.840 0.093 0.000 0.798 303 L CB -1.053 41.078 42.059 0.119 0.000 0.922 303 L HN 0.399 nan 8.230 nan 0.000 0.445 304 D N -1.549 118.881 120.400 0.050 0.000 2.350 304 D HA 0.059 4.698 4.640 -0.000 0.000 0.213 304 D C 0.577 176.892 176.300 0.024 0.000 1.031 304 D CA 0.097 54.121 54.000 0.039 0.000 0.861 304 D CB 0.577 41.395 40.800 0.031 0.000 0.926 304 D HN 0.013 nan 8.370 nan 0.000 0.520 305 V N 2.255 122.181 119.914 0.019 0.000 2.529 305 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 305 V C 0.776 176.868 176.094 -0.004 0.000 1.028 305 V CA 0.032 62.335 62.300 0.005 0.000 1.074 305 V CB 0.877 32.699 31.823 -0.002 0.000 0.958 305 V HN -0.008 nan 8.190 nan 0.000 0.481 306 I N 8.082 128.646 120.570 -0.011 0.000 2.291 306 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 306 I C -2.036 174.060 176.117 -0.035 0.000 1.050 306 I CA -1.678 59.607 61.300 -0.025 0.000 1.245 306 I CB 1.090 39.078 38.000 -0.019 0.000 1.405 306 I HN 0.478 nan 8.210 nan 0.000 0.478 307 P HA 0.100 nan 4.420 nan 0.000 0.271 307 P C 0.624 177.891 177.300 -0.056 0.000 1.218 307 P CA -0.125 62.939 63.100 -0.061 0.000 0.780 307 P CB 0.714 32.362 31.700 -0.086 0.000 0.901 308 T N -3.349 111.177 114.554 -0.046 0.000 2.975 308 T HA 0.211 4.561 4.350 -0.000 0.000 0.261 308 T C -0.072 174.607 174.700 -0.036 0.000 0.984 308 T CA -0.051 62.027 62.100 -0.037 0.000 0.911 308 T CB 0.068 68.922 68.868 -0.023 0.000 1.127 308 T HN 0.241 nan 8.240 nan 0.000 0.514 309 D N 1.295 121.668 120.400 -0.045 0.000 2.936 309 D HA 0.306 4.945 4.640 -0.000 0.000 0.238 309 D C 1.255 177.502 176.300 -0.088 0.000 1.248 309 D CA -0.464 53.510 54.000 -0.044 0.000 0.903 309 D CB 2.452 43.245 40.800 -0.011 0.000 1.544 309 D HN 0.283 nan 8.370 nan 0.000 0.543 310 I N -0.845 119.639 120.570 -0.143 0.000 2.423 310 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 310 I C 0.857 176.770 176.117 -0.339 0.000 1.151 310 I CA 1.360 62.505 61.300 -0.258 0.000 1.421 310 I CB -0.198 37.595 38.000 -0.344 0.000 1.079 310 I HN 0.270 nan 8.210 nan 0.000 0.431 311 H N 2.133 121.194 119.070 -0.014 0.000 2.542 311 H HA 0.232 4.788 4.556 -0.000 0.000 0.283 311 H C 0.371 175.657 175.328 -0.069 0.000 1.059 311 H CA -0.299 55.737 56.048 -0.020 0.000 1.162 311 H CB -0.106 29.682 29.762 0.044 0.000 1.539 311 H HN 0.634 nan 8.280 nan 0.000 0.543 312 Q N 1.074 120.868 119.800 -0.009 0.000 2.395 312 Q HA 0.175 4.515 4.340 -0.000 0.000 0.271 312 Q C -0.415 175.550 176.000 -0.060 0.000 1.026 312 Q CA -0.202 55.587 55.803 -0.024 0.000 0.900 312 Q CB 1.225 29.942 28.738 -0.036 0.000 1.266 312 Q HN -0.054 nan 8.270 nan 0.000 0.430 313 R N 0.716 121.190 120.500 -0.045 0.000 2.543 313 R HA 0.781 5.120 4.340 -0.000 0.000 0.268 313 R C -1.062 175.203 176.300 -0.057 0.000 1.067 313 R CA 0.108 56.171 56.100 -0.061 0.000 1.142 313 R CB 1.652 31.923 30.300 -0.049 0.000 1.110 313 R HN 0.829 nan 8.270 nan 0.000 0.549 314 A N 2.030 124.813 122.820 -0.062 0.000 2.540 314 A HA 0.601 4.920 4.320 -0.000 0.000 0.297 314 A C -2.795 174.765 177.584 -0.039 0.000 1.056 314 A CA -1.566 50.444 52.037 -0.045 0.000 0.700 314 A CB 1.581 20.555 19.000 -0.044 0.000 1.280 314 A HN 0.481 nan 8.150 nan 0.000 0.398 315 P HA 0.505 nan 4.420 nan 0.000 0.277 315 P C -0.823 176.452 177.300 -0.041 0.000 1.240 315 P CA -0.371 62.713 63.100 -0.028 0.000 0.798 315 P CB 1.401 33.084 31.700 -0.029 0.000 0.979 316 V N 3.342 123.226 119.914 -0.050 0.000 2.891 316 V HA 0.554 4.673 4.120 -0.000 0.000 0.304 316 V C -1.679 174.321 176.094 -0.157 0.000 1.171 316 V CA -0.575 61.692 62.300 -0.055 0.000 0.943 316 V CB 1.675 33.530 31.823 0.053 0.000 1.037 316 V HN 0.244 nan 8.190 nan 0.000 0.427 317 I N 7.681 128.127 120.570 -0.207 0.000 2.468 317 I HA 0.693 4.862 4.170 -0.000 0.000 0.285 317 I C -0.637 175.394 176.117 -0.143 0.000 1.039 317 I CA -0.183 60.915 61.300 -0.336 0.000 1.074 317 I CB 1.691 39.248 38.000 -0.738 0.000 1.228 317 I HN 0.675 nan 8.210 nan 0.000 0.436 318 L N 4.182 125.396 121.223 -0.014 0.000 2.341 318 L HA 1.186 5.526 4.340 -0.000 0.000 0.254 318 L C 0.097 177.024 176.870 0.095 0.000 1.040 318 L CA -0.373 54.502 54.840 0.057 0.000 0.837 318 L CB 1.591 43.719 42.059 0.115 0.000 1.425 318 L HN 0.762 nan 8.230 nan 0.000 0.414 319 G N -0.774 108.075 108.800 0.081 0.000 2.250 319 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 319 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 319 G C -1.052 173.894 174.900 0.076 0.000 1.325 319 G CA -0.428 44.729 45.100 0.094 0.000 1.091 319 G HN 0.872 nan 8.290 nan 0.000 0.476 320 S N 3.215 118.972 115.700 0.094 0.000 2.558 320 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 320 S C -0.520 174.126 174.600 0.078 0.000 1.292 320 S CA 0.205 58.455 58.200 0.084 0.000 1.063 320 S CB 1.492 64.757 63.200 0.108 0.000 0.831 320 S HN 0.587 nan 8.310 nan 0.000 0.499 321 P HA -0.181 nan 4.420 nan 0.000 0.215 321 P C 0.640 177.980 177.300 0.065 0.000 1.157 321 P CA 1.344 64.475 63.100 0.051 0.000 0.874 321 P CB 0.081 31.803 31.700 0.037 0.000 0.790 322 D N -0.367 120.080 120.400 0.078 0.000 2.178 322 D HA -0.132 4.507 4.640 -0.000 0.000 0.201 322 D C 1.759 178.135 176.300 0.126 0.000 0.980 322 D CA 1.006 55.063 54.000 0.094 0.000 0.842 322 D CB -0.646 40.214 40.800 0.100 0.000 0.948 322 D HN 0.212 nan 8.370 nan 0.000 0.472 323 D N -0.228 120.264 120.400 0.153 0.000 2.123 323 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 323 D C 2.282 178.654 176.300 0.121 0.000 0.976 323 D CA 0.439 54.560 54.000 0.201 0.000 0.831 323 D CB -0.046 40.909 40.800 0.257 0.000 0.974 323 D HN 0.076 nan 8.370 nan 0.000 0.469 324 V N 1.599 121.557 119.914 0.073 0.000 2.343 324 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 324 V C 2.514 178.645 176.094 0.062 0.000 1.051 324 V CA 0.920 63.238 62.300 0.030 0.000 1.036 324 V CB -0.291 31.543 31.823 0.019 0.000 0.654 324 V HN 0.163 nan 8.190 nan 0.000 0.451 325 L N 0.039 121.298 121.223 0.060 0.000 2.042 325 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 325 L C 2.483 179.381 176.870 0.047 0.000 1.076 325 L CA 1.981 56.851 54.840 0.051 0.000 0.749 325 L CB -1.317 40.771 42.059 0.050 0.000 0.893 325 L HN 0.495 nan 8.230 nan 0.000 0.432 326 E N -1.042 119.205 120.200 0.077 0.000 2.077 326 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 326 E C 2.283 178.901 176.600 0.030 0.000 0.989 326 E CA 1.227 57.689 56.400 0.103 0.000 0.800 326 E CB -0.203 29.627 29.700 0.217 0.000 0.746 326 E HN 0.359 nan 8.360 nan 0.000 0.452 327 F N 1.297 121.073 119.950 -0.291 0.000 2.102 327 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 327 F C 1.906 177.591 175.800 -0.191 0.000 1.105 327 F CA 1.338 58.993 58.000 -0.574 0.000 1.239 327 F CB -0.250 38.230 39.000 -0.868 0.000 0.991 327 F HN -0.010 nan 8.300 nan 0.000 0.474 328 L N 0.172 121.299 121.223 -0.159 0.000 2.127 328 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 328 L C 2.625 179.428 176.870 -0.111 0.000 1.089 328 L CA 1.164 55.923 54.840 -0.134 0.000 0.757 328 L CB -0.735 41.331 42.059 0.010 0.000 0.899 328 L HN 0.082 nan 8.230 nan 0.000 0.434 329 K N 0.003 120.352 120.400 -0.086 0.000 2.026 329 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 329 K C 2.060 178.611 176.600 -0.081 0.000 1.048 329 K CA 1.237 57.493 56.287 -0.052 0.000 0.929 329 K CB -0.388 32.103 32.500 -0.015 0.000 0.713 329 K HN 0.169 nan 8.250 nan 0.000 0.439 330 V N 0.522 120.363 119.914 -0.121 0.000 2.343 330 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 330 V C 2.213 178.256 176.094 -0.085 0.000 1.051 330 V CA 1.734 63.987 62.300 -0.079 0.000 1.036 330 V CB -0.692 31.096 31.823 -0.059 0.000 0.654 330 V HN 0.232 nan 8.190 nan 0.000 0.451 331 Y N 1.482 121.507 120.300 -0.459 0.000 2.128 331 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 331 Y C 2.539 178.351 175.900 -0.147 0.000 1.154 331 Y CA 2.221 60.090 58.100 -0.385 0.000 1.149 331 Y CB -0.228 37.898 38.460 -0.556 0.000 0.976 331 Y HN 0.373 nan 8.280 nan 0.000 0.505 332 E N 0.011 120.169 120.200 -0.070 0.000 2.110 332 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 332 E C 2.144 178.650 176.600 -0.156 0.000 0.988 332 E CA 1.292 57.636 56.400 -0.094 0.000 0.804 332 E CB -0.216 29.471 29.700 -0.021 0.000 0.745 332 E HN 0.416 nan 8.360 nan 0.000 0.458 333 K N 0.577 120.878 120.400 -0.165 0.000 2.147 333 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 333 K C 1.274 177.645 176.600 -0.382 0.000 1.049 333 K CA 1.192 57.326 56.287 -0.255 0.000 0.936 333 K CB 0.056 32.383 32.500 -0.287 0.000 0.722 333 K HN 0.277 nan 8.250 nan 0.000 0.446 334 H N -0.114 118.822 119.070 -0.224 0.000 2.529 334 H HA 0.110 4.666 4.556 -0.000 0.000 0.277 334 H C 0.422 175.582 175.328 -0.279 0.000 1.004 334 H CA 0.289 56.202 56.048 -0.227 0.000 1.167 334 H CB 0.490 30.114 29.762 -0.229 0.000 1.445 334 H HN 0.231 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.563 115.700 -0.229 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.066 58.200 -0.224 0.000 1.107 335 S CB 0.000 63.004 63.200 -0.326 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517