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 3kbz_1_D 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 0.000 176.314 176.300 0.024 0.000 2.045 9 D CA 0.000 54.011 54.000 0.018 0.000 0.868 9 D CB 0.000 40.813 40.800 0.022 0.000 0.688 10 V N 1.815 121.744 119.914 0.025 0.000 2.901 10 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 10 V C -0.234 175.895 176.094 0.058 0.000 1.084 10 V CA 0.577 62.897 62.300 0.033 0.000 1.184 10 V CB 1.067 32.909 31.823 0.033 0.000 0.941 10 V HN 0.704 nan 8.190 nan 0.000 0.493 11 N N 2.090 120.836 118.700 0.076 0.000 2.264 11 N HA 0.563 5.302 4.740 -0.000 0.000 0.288 11 N C -0.819 174.805 175.510 0.191 0.000 1.094 11 N CA 0.032 53.163 53.050 0.135 0.000 0.817 11 N CB 2.494 41.070 38.487 0.148 0.000 1.604 11 N HN 0.950 nan 8.380 nan 0.000 0.473 12 T N -0.506 114.189 114.554 0.236 0.000 2.942 12 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 12 T C 1.274 176.165 174.700 0.319 0.000 1.044 12 T CA -0.701 61.561 62.100 0.270 0.000 1.023 12 T CB 1.348 70.315 68.868 0.166 0.000 1.123 12 T HN 0.250 nan 8.240 nan 0.000 0.512 13 L N 1.297 122.628 121.223 0.180 0.000 2.042 13 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 13 L C 2.528 179.369 176.870 -0.049 0.000 1.076 13 L CA 2.243 56.915 54.840 -0.281 0.000 0.749 13 L CB -1.432 40.315 42.059 -0.520 0.000 0.893 13 L HN 0.961 nan 8.230 nan 0.000 0.432 14 T N -0.425 114.143 114.554 0.024 0.000 2.652 14 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 14 T C 2.008 176.739 174.700 0.050 0.000 1.039 14 T CA 1.836 63.950 62.100 0.022 0.000 1.153 14 T CB -0.302 68.585 68.868 0.032 0.000 0.863 14 T HN 0.355 nan 8.240 nan 0.000 0.428 15 R N -0.287 120.271 120.500 0.096 0.000 2.073 15 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 15 R C 2.284 178.655 176.300 0.119 0.000 1.134 15 R CA 1.453 57.611 56.100 0.097 0.000 0.952 15 R CB -0.485 29.884 30.300 0.116 0.000 0.850 15 R HN 0.409 nan 8.270 nan 0.000 0.433 16 F N 0.755 120.745 119.950 0.066 0.000 2.069 16 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 16 F C 1.996 177.809 175.800 0.023 0.000 1.113 16 F CA 1.688 59.742 58.000 0.090 0.000 1.214 16 F CB -0.540 38.598 39.000 0.230 0.000 0.978 16 F HN -0.193 nan 8.300 nan 0.000 0.474 17 V N 0.515 120.455 119.914 0.044 0.000 2.332 17 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 17 V C 2.382 178.397 176.094 -0.132 0.000 1.055 17 V CA 2.210 64.461 62.300 -0.081 0.000 1.038 17 V CB -0.696 31.104 31.823 -0.039 0.000 0.651 17 V HN 0.517 nan 8.190 nan 0.000 0.450 18 M N 0.300 119.852 119.600 -0.080 0.000 2.159 18 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 18 M C 1.916 178.160 176.300 -0.094 0.000 1.063 18 M CA 2.026 57.284 55.300 -0.069 0.000 1.110 18 M CB -0.520 32.060 32.600 -0.034 0.000 1.374 18 M HN 0.340 nan 8.290 nan 0.000 0.411 19 E N 0.018 120.142 120.200 -0.127 0.000 2.046 19 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 19 E C 1.838 178.327 176.600 -0.185 0.000 0.982 19 E CA 1.531 57.849 56.400 -0.137 0.000 0.800 19 E CB -0.234 29.388 29.700 -0.130 0.000 0.756 19 E HN 0.485 nan 8.360 nan 0.000 0.449 20 E N -0.234 119.779 120.200 -0.312 0.000 2.110 20 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 20 E C 2.026 178.536 176.600 -0.150 0.000 0.988 20 E CA 1.127 57.361 56.400 -0.277 0.000 0.804 20 E CB -0.615 28.840 29.700 -0.409 0.000 0.745 20 E HN 0.435 nan 8.360 nan 0.000 0.458 21 G N 1.106 109.828 108.800 -0.130 0.000 2.408 21 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 21 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 21 G C 1.715 176.585 174.900 -0.050 0.000 1.150 21 G CA 0.721 45.778 45.100 -0.072 0.000 0.776 21 G HN 0.211 nan 8.290 nan 0.000 0.542 22 R N 0.572 121.037 120.500 -0.059 0.000 2.081 22 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 22 R C 2.466 178.745 176.300 -0.035 0.000 1.131 22 R CA 1.524 57.599 56.100 -0.040 0.000 0.960 22 R CB -0.205 30.070 30.300 -0.041 0.000 0.856 22 R HN 0.269 nan 8.270 nan 0.000 0.436 23 K N -0.220 120.151 120.400 -0.048 0.000 2.097 23 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 23 K C 1.956 178.543 176.600 -0.022 0.000 1.049 23 K CA 1.275 57.541 56.287 -0.037 0.000 0.933 23 K CB -0.077 32.394 32.500 -0.049 0.000 0.717 23 K HN 0.219 nan 8.250 nan 0.000 0.442 24 A N 1.169 123.976 122.820 -0.022 0.000 2.121 24 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 24 A C 0.424 178.011 177.584 0.005 0.000 1.154 24 A CA 0.551 52.587 52.037 -0.003 0.000 0.679 24 A CB -0.346 18.657 19.000 0.005 0.000 0.795 24 A HN 0.347 nan 8.150 nan 0.000 0.458 25 R N -1.431 119.068 120.500 -0.001 0.000 3.333 25 R HA -0.182 4.158 4.340 -0.000 0.000 0.256 25 R C 0.700 177.006 176.300 0.011 0.000 1.010 25 R CA 0.165 56.266 56.100 0.002 0.000 0.680 25 R CB -2.302 27.999 30.300 0.002 0.000 1.102 25 R HN 0.657 nan 8.270 nan 0.000 0.440 26 G N -0.632 108.178 108.800 0.018 0.000 2.940 26 G HA2 0.295 4.255 3.960 -0.000 0.000 0.164 26 G HA3 0.295 4.255 3.960 -0.000 0.000 0.164 26 G C 0.993 175.910 174.900 0.027 0.000 1.326 26 G CA 0.135 45.253 45.100 0.030 0.000 1.020 26 G HN 0.219 nan 8.290 nan 0.000 0.586 27 T N -3.691 110.887 114.554 0.041 0.000 3.081 27 T HA 0.349 4.699 4.350 -0.000 0.000 0.255 27 T C 1.779 176.502 174.700 0.038 0.000 1.113 27 T CA 1.161 63.282 62.100 0.035 0.000 1.082 27 T CB 0.176 69.068 68.868 0.041 0.000 0.939 27 T HN 2.137 nan 8.240 nan 0.000 0.506 28 G N 1.041 109.869 108.800 0.046 0.000 2.175 28 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 28 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 28 G C 0.642 175.573 174.900 0.050 0.000 0.982 28 G CA 0.432 45.550 45.100 0.030 0.000 0.641 28 G HN 0.534 nan 8.290 nan 0.000 0.527 29 E N -0.666 119.601 120.200 0.112 0.000 2.038 29 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 29 E C 2.489 179.155 176.600 0.110 0.000 1.000 29 E CA 1.412 57.915 56.400 0.171 0.000 0.803 29 E CB -0.135 29.745 29.700 0.301 0.000 0.750 29 E HN 0.419 nan 8.360 nan 0.000 0.448 30 L N 1.048 122.311 121.223 0.067 0.000 2.127 30 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 30 L C 2.165 178.936 176.870 -0.165 0.000 1.089 30 L CA 1.826 56.504 54.840 -0.269 0.000 0.757 30 L CB -0.691 41.171 42.059 -0.328 0.000 0.899 30 L HN 0.086 nan 8.230 nan 0.000 0.434 31 T N -1.057 113.450 114.554 -0.078 0.000 2.708 31 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 31 T C 1.809 176.464 174.700 -0.074 0.000 1.037 31 T CA 1.372 63.426 62.100 -0.075 0.000 1.146 31 T CB -0.136 68.703 68.868 -0.048 0.000 0.865 31 T HN 0.363 nan 8.240 nan 0.000 0.435 32 Q N 0.502 120.276 119.800 -0.044 0.000 2.167 32 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 32 Q C 2.371 178.339 176.000 -0.054 0.000 0.970 32 Q CA 0.799 56.583 55.803 -0.032 0.000 0.855 32 Q CB -0.587 28.154 28.738 0.006 0.000 0.911 32 Q HN 0.488 nan 8.270 nan 0.000 0.438 33 L N 0.002 121.177 121.223 -0.080 0.000 2.027 33 L HA -0.150 4.189 4.340 -0.000 0.000 0.206 33 L C 2.191 178.946 176.870 -0.191 0.000 1.074 33 L CA 0.947 55.712 54.840 -0.126 0.000 0.745 33 L CB -0.210 41.737 42.059 -0.186 0.000 0.898 33 L HN 0.183 nan 8.230 nan 0.000 0.433 34 L N -0.207 120.892 121.223 -0.207 0.000 2.093 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 34 L C 2.186 178.931 176.870 -0.208 0.000 1.085 34 L CA 1.761 56.457 54.840 -0.240 0.000 0.755 34 L CB -0.694 41.246 42.059 -0.199 0.000 0.904 34 L HN 0.427 nan 8.230 nan 0.000 0.435 35 N N -0.830 117.784 118.700 -0.142 0.000 2.120 35 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 35 N C 1.916 177.366 175.510 -0.100 0.000 1.024 35 N CA 1.329 54.317 53.050 -0.103 0.000 0.852 35 N CB 0.032 38.480 38.487 -0.066 0.000 1.003 35 N HN 0.181 nan 8.380 nan 0.000 0.424 36 S N 0.961 116.597 115.700 -0.106 0.000 2.383 36 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 36 S C 1.842 176.354 174.600 -0.146 0.000 1.026 36 S CA 0.574 58.715 58.200 -0.099 0.000 0.981 36 S CB -0.235 62.916 63.200 -0.082 0.000 0.818 36 S HN 0.216 nan 8.310 nan 0.000 0.472 37 L N 1.528 122.615 121.223 -0.227 0.000 2.046 37 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 37 L C 2.505 179.226 176.870 -0.248 0.000 1.077 37 L CA 1.540 56.185 54.840 -0.324 0.000 0.747 37 L CB -1.142 40.599 42.059 -0.530 0.000 0.896 37 L HN 0.485 nan 8.230 nan 0.000 0.432 38 C N -0.881 118.291 119.300 -0.214 0.000 2.413 38 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 38 C C 2.723 177.739 174.990 0.044 0.000 1.236 38 C CA 1.770 60.721 59.018 -0.113 0.000 1.735 38 C CB -1.135 26.544 27.740 -0.102 0.000 2.031 38 C HN 0.670 nan 8.230 nan 0.000 0.474 39 T N 0.924 115.477 114.554 -0.001 0.000 2.746 39 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 39 T C 2.129 176.837 174.700 0.013 0.000 1.039 39 T CA 1.781 63.892 62.100 0.018 0.000 1.142 39 T CB -0.584 68.277 68.868 -0.011 0.000 0.866 39 T HN 0.733 nan 8.240 nan 0.000 0.444 40 A N 0.919 123.721 122.820 -0.030 0.000 1.933 40 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 40 A C 2.577 180.176 177.584 0.025 0.000 1.175 40 A CA 1.276 53.293 52.037 -0.033 0.000 0.628 40 A CB -0.976 17.964 19.000 -0.101 0.000 0.814 40 A HN 0.361 nan 8.150 nan 0.000 0.444 41 V N 0.158 120.113 119.914 0.068 0.000 2.343 41 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 41 V C 2.423 178.679 176.094 0.270 0.000 1.051 41 V CA 2.330 64.758 62.300 0.213 0.000 1.036 41 V CB -0.637 31.312 31.823 0.209 0.000 0.654 41 V HN 0.552 nan 8.190 nan 0.000 0.451 42 K N 0.221 120.753 120.400 0.220 0.000 2.097 42 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 42 K C 2.269 178.897 176.600 0.047 0.000 1.049 42 K CA 1.395 57.751 56.287 0.116 0.000 0.933 42 K CB -0.355 32.169 32.500 0.040 0.000 0.717 42 K HN 0.483 nan 8.250 nan 0.000 0.442 43 A N 1.346 124.185 122.820 0.031 0.000 1.930 43 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 43 A C 2.082 179.645 177.584 -0.036 0.000 1.175 43 A CA 1.092 53.125 52.037 -0.006 0.000 0.627 43 A CB -0.439 18.555 19.000 -0.009 0.000 0.815 43 A HN 0.146 nan 8.150 nan 0.000 0.443 44 I N -0.911 119.635 120.570 -0.040 0.000 2.252 44 I HA -0.196 3.973 4.170 -0.000 0.000 0.245 44 I C 2.836 178.769 176.117 -0.307 0.000 1.102 44 I CA 1.404 62.612 61.300 -0.153 0.000 1.385 44 I CB -0.239 37.682 38.000 -0.132 0.000 1.064 44 I HN 0.403 nan 8.210 nan 0.000 0.414 45 S N -0.020 115.556 115.700 -0.206 0.000 2.359 45 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 45 S C 2.305 176.844 174.600 -0.102 0.000 1.035 45 S CA 2.155 60.259 58.200 -0.159 0.000 1.018 45 S CB -0.357 62.950 63.200 0.178 0.000 0.876 45 S HN 0.467 nan 8.310 nan 0.000 0.448 46 S N 0.625 116.290 115.700 -0.058 0.000 2.370 46 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 46 S C 2.039 176.607 174.600 -0.054 0.000 1.033 46 S CA 1.578 59.752 58.200 -0.043 0.000 1.011 46 S CB -0.756 62.426 63.200 -0.030 0.000 0.852 46 S HN 0.696 nan 8.310 nan 0.000 0.457 47 A N 0.467 123.242 122.820 -0.076 0.000 1.929 47 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 47 A C 2.320 179.855 177.584 -0.082 0.000 1.176 47 A CA 1.473 53.471 52.037 -0.066 0.000 0.628 47 A CB -0.821 18.139 19.000 -0.066 0.000 0.816 47 A HN 0.453 nan 8.150 nan 0.000 0.444 48 V N -0.157 119.668 119.914 -0.149 0.000 2.427 48 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 48 V C 2.364 178.418 176.094 -0.066 0.000 1.051 48 V CA 2.025 64.239 62.300 -0.143 0.000 1.048 48 V CB -0.723 30.927 31.823 -0.288 0.000 0.666 48 V HN 0.436 nan 8.190 nan 0.000 0.456 49 R N 0.249 120.718 120.500 -0.052 0.000 2.328 49 R HA 0.083 4.423 4.340 -0.000 0.000 0.200 49 R C 0.638 176.928 176.300 -0.016 0.000 0.983 49 R CA 0.042 56.131 56.100 -0.019 0.000 1.062 49 R CB -0.350 29.945 30.300 -0.009 0.000 0.956 49 R HN 0.264 nan 8.270 nan 0.000 0.479 50 K N -1.638 118.751 120.400 -0.018 0.000 3.192 50 K HA -0.177 4.143 4.320 -0.000 0.000 0.278 50 K C -0.473 176.131 176.600 0.005 0.000 1.164 50 K CA 0.918 57.203 56.287 -0.003 0.000 0.816 50 K CB -2.598 29.900 32.500 -0.004 0.000 1.256 50 K HN 0.352 nan 8.250 nan 0.000 0.497 51 A N 0.173 122.995 122.820 0.003 0.000 2.546 51 A HA 0.437 4.757 4.320 -0.000 0.000 0.243 51 A C 1.637 179.246 177.584 0.041 0.000 1.063 51 A CA 1.267 53.313 52.037 0.014 0.000 0.757 51 A CB -0.009 18.995 19.000 0.007 0.000 0.991 51 A HN 1.278 nan 8.150 nan 0.000 0.503 52 G N 1.733 110.571 108.800 0.063 0.000 2.162 52 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 52 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 52 G C 0.856 175.832 174.900 0.128 0.000 0.976 52 G CA 0.526 45.704 45.100 0.131 0.000 0.655 52 G HN 1.311 nan 8.290 nan 0.000 0.533 53 I N 0.313 120.932 120.570 0.083 0.000 2.530 53 I HA 0.014 4.184 4.170 -0.000 0.000 0.257 53 I C 2.708 178.920 176.117 0.159 0.000 1.179 53 I CA 1.881 63.255 61.300 0.124 0.000 1.440 53 I CB -0.196 37.848 38.000 0.074 0.000 1.087 53 I HN 0.378 nan 8.210 nan 0.000 0.440 54 A N 0.052 122.897 122.820 0.042 0.000 1.972 54 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 54 A C 2.078 179.644 177.584 -0.030 0.000 1.169 54 A CA 1.568 53.590 52.037 -0.026 0.000 0.635 54 A CB -0.894 18.017 19.000 -0.149 0.000 0.810 54 A HN 0.574 nan 8.150 nan 0.000 0.446 55 H N -0.643 118.476 119.070 0.082 0.000 2.462 55 H HA 0.057 4.613 4.556 0.000 0.000 0.292 55 H C 1.906 177.267 175.328 0.055 0.000 1.049 55 H CA 1.305 57.387 56.048 0.056 0.000 1.334 55 H CB -0.099 29.681 29.762 0.031 0.000 1.404 55 H HN 0.430 nan 8.280 nan 0.000 0.544 56 L N -0.255 121.078 121.223 0.184 0.000 2.291 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 56 L C 1.147 177.967 176.870 -0.084 0.000 1.120 56 L CA 0.847 55.723 54.840 0.061 0.000 0.799 56 L CB -0.167 41.940 42.059 0.080 0.000 0.925 56 L HN 0.185 nan 8.230 nan 0.000 0.446 57 Y N -0.435 119.870 120.300 0.008 0.000 2.571 57 Y HA 0.297 4.847 4.550 0.000 0.000 0.275 57 Y C 1.536 177.431 175.900 -0.008 0.000 1.179 57 Y CA 0.134 58.231 58.100 -0.005 0.000 1.242 57 Y CB 0.292 38.742 38.460 -0.016 0.000 1.126 57 Y HN 0.162 nan 8.280 nan 0.000 0.524 58 G N 0.512 109.356 108.800 0.072 0.000 2.132 58 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.234 58 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.234 58 G C 1.176 176.098 174.900 0.036 0.000 0.989 58 G CA 0.447 45.576 45.100 0.048 0.000 0.676 58 G HN 0.542 nan 8.290 nan 0.000 0.522 59 I N -0.064 120.508 120.570 0.002 0.000 2.335 59 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 59 I C 2.286 178.396 176.117 -0.012 0.000 1.129 59 I CA 2.151 63.422 61.300 -0.049 0.000 1.402 59 I CB 0.011 37.903 38.000 -0.181 0.000 1.069 59 I HN 0.439 nan 8.210 nan 0.000 0.424 60 A N 0.499 123.348 122.820 0.048 0.000 2.460 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.258 60 A C 0.835 178.458 177.584 0.064 0.000 1.300 60 A CA 0.379 52.470 52.037 0.090 0.000 0.913 60 A CB -0.634 18.485 19.000 0.198 0.000 1.031 60 A HN 0.646 nan 8.150 nan 0.000 0.512 72 K N 1.350 121.751 120.400 0.002 0.000 2.426 72 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 72 K C 0.268 176.869 176.600 0.003 0.000 0.941 72 K CA -0.936 55.353 56.287 0.004 0.000 0.808 72 K CB 1.798 34.301 32.500 0.005 0.000 1.265 72 K HN 0.166 nan 8.250 nan 0.000 0.432 73 L N 2.924 124.148 121.223 0.002 0.000 2.042 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 73 L C 1.318 178.187 176.870 -0.002 0.000 1.076 73 L CA 2.094 56.929 54.840 -0.007 0.000 0.749 73 L CB -0.339 41.711 42.059 -0.014 0.000 0.893 73 L HN 0.785 nan 8.230 nan 0.000 0.432 74 D N -1.125 119.280 120.400 0.009 0.000 2.117 74 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 74 D C 2.307 178.620 176.300 0.023 0.000 0.987 74 D CA 1.577 55.588 54.000 0.019 0.000 0.829 74 D CB -0.155 40.655 40.800 0.016 0.000 0.961 74 D HN 0.243 nan 8.370 nan 0.000 0.460 75 V N 0.856 120.779 119.914 0.015 0.000 2.358 75 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 75 V C 2.406 178.512 176.094 0.020 0.000 1.047 75 V CA 0.925 63.235 62.300 0.017 0.000 1.035 75 V CB -0.385 31.443 31.823 0.009 0.000 0.658 75 V HN 0.145 nan 8.190 nan 0.000 0.452 76 L N 0.244 121.473 121.223 0.011 0.000 2.046 76 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 76 L C 2.495 179.371 176.870 0.010 0.000 1.077 76 L CA 2.164 57.008 54.840 0.005 0.000 0.747 76 L CB -0.766 41.290 42.059 -0.006 0.000 0.896 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 S N -0.047 115.660 115.700 0.012 0.000 2.370 77 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 77 S C 1.834 176.472 174.600 0.065 0.000 1.033 77 S CA 1.595 59.810 58.200 0.025 0.000 1.011 77 S CB -0.676 62.544 63.200 0.035 0.000 0.852 77 S HN 0.628 nan 8.310 nan 0.000 0.457 78 N N 1.396 120.151 118.700 0.092 0.000 2.120 78 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 78 N C 1.179 176.759 175.510 0.115 0.000 1.024 78 N CA 1.460 54.605 53.050 0.157 0.000 0.852 78 N CB -0.245 38.312 38.487 0.117 0.000 1.003 78 N HN 0.192 nan 8.380 nan 0.000 0.424 79 D N 0.065 120.502 120.400 0.061 0.000 2.117 79 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 79 D C 2.035 178.345 176.300 0.016 0.000 0.987 79 D CA 0.651 54.674 54.000 0.038 0.000 0.829 79 D CB -0.319 40.493 40.800 0.021 0.000 0.961 79 D HN 0.312 nan 8.370 nan 0.000 0.460 80 L N 0.371 121.595 121.223 0.002 0.000 1.989 80 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 80 L C 2.616 179.449 176.870 -0.062 0.000 1.071 80 L CA 0.858 55.684 54.840 -0.023 0.000 0.749 80 L CB -0.508 41.537 42.059 -0.023 0.000 0.890 80 L HN -0.048 nan 8.230 nan 0.000 0.431 81 V N -0.726 119.129 119.914 -0.098 0.000 2.295 81 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 81 V C 2.612 178.576 176.094 -0.216 0.000 1.049 81 V CA 1.624 63.767 62.300 -0.262 0.000 1.024 81 V CB -0.455 31.046 31.823 -0.538 0.000 0.648 81 V HN 0.355 nan 8.190 nan 0.000 0.447 82 M N 0.036 119.604 119.600 -0.054 0.000 2.073 82 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 82 M C 2.164 178.460 176.300 -0.006 0.000 1.070 82 M CA 1.827 57.150 55.300 0.039 0.000 1.103 82 M CB -1.645 31.019 32.600 0.108 0.000 1.321 82 M HN 0.440 nan 8.290 nan 0.000 0.405 83 N N -0.257 118.436 118.700 -0.011 0.000 2.120 83 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 83 N C 1.649 177.145 175.510 -0.023 0.000 1.024 83 N CA 1.274 54.317 53.050 -0.012 0.000 0.852 83 N CB -0.078 38.405 38.487 -0.006 0.000 1.003 83 N HN 0.273 nan 8.380 nan 0.000 0.424 84 M N 0.960 120.532 119.600 -0.047 0.000 2.132 84 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 84 M C 2.261 178.529 176.300 -0.054 0.000 1.065 84 M CA 0.919 56.188 55.300 -0.051 0.000 1.122 84 M CB -1.134 31.416 32.600 -0.082 0.000 1.365 84 M HN 0.110 nan 8.290 nan 0.000 0.411 85 L N -0.510 120.661 121.223 -0.088 0.000 2.027 85 L HA -0.234 4.106 4.340 -0.000 0.000 0.206 85 L C 2.462 179.318 176.870 -0.023 0.000 1.074 85 L CA 1.236 56.032 54.840 -0.073 0.000 0.745 85 L CB -0.634 41.360 42.059 -0.108 0.000 0.898 85 L HN 0.295 nan 8.230 nan 0.000 0.433 86 K N 0.243 120.628 120.400 -0.026 0.000 2.026 86 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 86 K C 2.139 178.700 176.600 -0.065 0.000 1.048 86 K CA 1.838 58.095 56.287 -0.050 0.000 0.929 86 K CB -0.284 32.186 32.500 -0.050 0.000 0.713 86 K HN 0.335 nan 8.250 nan 0.000 0.439 87 S N 0.610 116.312 115.700 0.004 0.000 2.595 87 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 87 S C 1.800 176.564 174.600 0.273 0.000 0.974 87 S CA 1.079 59.348 58.200 0.115 0.000 0.942 87 S CB -0.266 62.994 63.200 0.100 0.000 0.766 87 S HN 0.292 nan 8.310 nan 0.000 0.536 88 S N 0.378 116.182 115.700 0.174 0.000 2.496 88 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 88 S C 0.702 175.515 174.600 0.355 0.000 0.996 88 S CA 0.034 58.349 58.200 0.192 0.000 0.927 88 S CB -1.067 62.175 63.200 0.070 0.000 0.774 88 S HN 0.465 nan 8.310 nan 0.000 0.524 89 F N -0.141 119.816 119.950 0.012 0.000 3.006 89 F HA -0.278 4.249 4.527 -0.000 0.000 0.289 89 F C 1.385 177.212 175.800 0.044 0.000 0.772 89 F CA 0.256 58.270 58.000 0.022 0.000 1.162 89 F CB -1.683 37.326 39.000 0.015 0.000 1.382 89 F HN 0.427 nan 8.300 nan 0.000 0.406 90 A N -1.053 121.886 122.820 0.197 0.000 2.390 90 A HA 0.467 4.787 4.320 -0.000 0.000 0.232 90 A C 1.070 178.790 177.584 0.228 0.000 1.233 90 A CA 0.891 53.058 52.037 0.218 0.000 0.907 90 A CB 0.050 19.176 19.000 0.209 0.000 0.967 90 A HN 0.407 nan 8.150 nan 0.000 0.512 91 T N -4.540 110.093 114.554 0.132 0.000 2.930 91 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 91 T C 0.550 175.284 174.700 0.057 0.000 1.052 91 T CA -0.035 62.138 62.100 0.121 0.000 1.017 91 T CB 1.465 70.394 68.868 0.102 0.000 1.137 91 T HN 0.698 nan 8.240 nan 0.000 0.511 92 C N -0.275 119.062 119.300 0.060 0.000 3.913 92 C HA 0.646 5.106 4.460 -0.000 0.000 0.535 92 C C -0.169 174.843 174.990 0.036 0.000 1.470 92 C CA -0.319 58.714 59.018 0.026 0.000 2.358 92 C CB -0.440 27.306 27.740 0.011 0.000 3.527 92 C HN 0.665 nan 8.230 nan 0.000 0.611 93 V N 2.467 122.421 119.914 0.066 0.000 2.577 93 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 93 V C -0.959 175.203 176.094 0.114 0.000 1.042 93 V CA -0.163 62.178 62.300 0.069 0.000 0.872 93 V CB 1.796 33.650 31.823 0.052 0.000 0.998 93 V HN 0.404 nan 8.190 nan 0.000 0.423 94 L N 5.177 126.470 121.223 0.117 0.000 2.349 94 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 94 L C -0.846 176.075 176.870 0.086 0.000 0.996 94 L CA -0.777 54.172 54.840 0.182 0.000 0.825 94 L CB 2.127 44.337 42.059 0.253 0.000 1.243 94 L HN 0.339 nan 8.230 nan 0.000 0.412 95 V N 2.084 122.018 119.914 0.033 0.000 2.384 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 95 V C -0.057 175.765 176.094 -0.455 0.000 1.020 95 V CA -0.240 61.998 62.300 -0.104 0.000 0.850 95 V CB 1.789 33.614 31.823 0.003 0.000 0.987 95 V HN 0.805 nan 8.190 nan 0.000 0.436 96 S N 2.712 118.077 115.700 -0.559 0.000 2.536 96 S HA 0.367 4.837 4.470 -0.000 0.000 0.298 96 S C 0.752 174.947 174.600 -0.675 0.000 1.083 96 S CA -0.499 57.132 58.200 -0.948 0.000 0.995 96 S CB 1.958 64.636 63.200 -0.869 0.000 1.058 96 S HN 0.804 nan 8.310 nan 0.000 0.488 97 E N 1.824 121.444 120.200 -0.967 0.000 2.333 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 97 E C 0.795 177.187 176.600 -0.348 0.000 1.007 97 E CA 1.123 57.038 56.400 -0.809 0.000 0.845 97 E CB 0.148 29.454 29.700 -0.656 0.000 0.766 97 E HN 0.685 nan 8.360 nan 0.000 0.507 98 E N 0.498 120.536 120.200 -0.270 0.000 2.400 98 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 98 E C -0.265 176.264 176.600 -0.118 0.000 1.012 98 E CA 0.232 56.544 56.400 -0.147 0.000 0.875 98 E CB 0.347 30.000 29.700 -0.079 0.000 0.859 98 E HN 0.241 nan 8.360 nan 0.000 0.498 99 D N 0.561 120.894 120.400 -0.113 0.000 2.256 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.246 99 D C 0.812 177.126 176.300 0.024 0.000 1.042 99 D CA -0.236 53.737 54.000 -0.045 0.000 0.841 99 D CB 2.314 43.105 40.800 -0.016 0.000 1.223 99 D HN -0.130 nan 8.370 nan 0.000 0.470 100 K N 1.575 121.944 120.400 -0.053 0.000 2.057 100 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 100 K C 0.011 176.580 176.600 -0.053 0.000 1.049 100 K CA 1.171 57.391 56.287 -0.112 0.000 0.931 100 K CB 0.172 32.459 32.500 -0.355 0.000 0.714 100 K HN 0.480 nan 8.250 nan 0.000 0.440 101 H N -1.031 118.107 119.070 0.114 0.000 2.533 101 H HA 0.444 5.000 4.556 -0.000 0.000 0.343 101 H C -0.810 174.531 175.328 0.021 0.000 1.160 101 H CA -0.785 55.297 56.048 0.057 0.000 1.218 101 H CB 1.779 31.560 29.762 0.031 0.000 1.566 101 H HN 0.258 nan 8.280 nan 0.000 0.522 102 A N 2.630 125.526 122.820 0.127 0.000 2.477 102 A HA 0.171 4.491 4.320 -0.000 0.000 0.246 102 A C -0.150 177.472 177.584 0.064 0.000 1.078 102 A CA -0.264 51.803 52.037 0.050 0.000 0.770 102 A CB -0.153 18.859 19.000 0.020 0.000 1.011 102 A HN 0.454 nan 8.150 nan 0.000 0.494 103 I N 3.339 123.941 120.570 0.054 0.000 2.395 103 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 103 I C 0.033 176.175 176.117 0.042 0.000 1.023 103 I CA -0.452 60.880 61.300 0.054 0.000 1.350 103 I CB 0.916 38.956 38.000 0.067 0.000 1.409 103 I HN 0.350 nan 8.210 nan 0.000 0.507 104 I N 6.974 127.559 120.570 0.025 0.000 2.339 104 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 104 I C 0.268 176.385 176.117 0.001 0.000 0.994 104 I CA -0.753 60.553 61.300 0.011 0.000 1.191 104 I CB 1.277 39.275 38.000 -0.002 0.000 1.343 104 I HN 0.081 nan 8.210 nan 0.000 0.458 105 V N 6.153 126.064 119.914 -0.004 0.000 2.655 105 V HA 0.021 4.141 4.120 -0.000 0.000 0.300 105 V C 0.999 177.063 176.094 -0.050 0.000 1.044 105 V CA -0.555 61.726 62.300 -0.032 0.000 1.095 105 V CB 0.173 31.969 31.823 -0.044 0.000 0.952 105 V HN 0.611 nan 8.190 nan 0.000 0.485 106 E N 5.633 125.793 120.200 -0.067 0.000 2.437 106 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 106 E C -1.487 175.063 176.600 -0.085 0.000 1.030 106 E CA -1.443 54.917 56.400 -0.068 0.000 0.934 106 E CB 0.377 30.034 29.700 -0.072 0.000 0.943 106 E HN 0.414 nan 8.360 nan 0.000 0.444 107 P HA -0.209 nan 4.420 nan 0.000 0.217 107 P C 0.648 177.909 177.300 -0.064 0.000 1.158 107 P CA 1.540 64.611 63.100 -0.049 0.000 0.887 107 P CB 0.207 31.890 31.700 -0.028 0.000 0.792 108 E N -0.893 119.263 120.200 -0.074 0.000 2.515 108 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 108 E C 0.917 177.369 176.600 -0.247 0.000 1.071 108 E CA 0.699 57.058 56.400 -0.069 0.000 0.880 108 E CB -0.196 29.489 29.700 -0.025 0.000 0.828 108 E HN 0.407 nan 8.360 nan 0.000 0.540 109 K N 0.368 120.526 120.400 -0.402 0.000 2.501 109 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 109 K C -0.130 176.218 176.600 -0.420 0.000 1.067 109 K CA -0.234 55.535 56.287 -0.863 0.000 1.060 109 K CB 0.978 32.979 32.500 -0.832 0.000 0.873 109 K HN -0.110 nan 8.250 nan 0.000 0.540 110 R N 1.342 121.732 120.500 -0.182 0.000 2.442 110 R HA 0.208 4.548 4.340 -0.000 0.000 0.291 110 R C 0.461 176.762 176.300 0.002 0.000 1.069 110 R CA 0.013 56.072 56.100 -0.069 0.000 1.022 110 R CB 1.009 31.284 30.300 -0.042 0.000 0.976 110 R HN 0.114 nan 8.270 nan 0.000 0.443 111 G N 0.787 109.604 108.800 0.027 0.000 3.013 111 G HA2 0.253 4.213 3.960 -0.000 0.000 0.278 111 G HA3 0.253 4.213 3.960 -0.000 0.000 0.278 111 G C 0.158 175.057 174.900 -0.001 0.000 1.353 111 G CA -0.716 44.420 45.100 0.060 0.000 1.043 111 G HN 0.585 nan 8.290 nan 0.000 0.523 112 K N -1.261 119.082 120.400 -0.095 0.000 2.404 112 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 112 K C -0.738 175.652 176.600 -0.350 0.000 1.023 112 K CA 0.051 56.191 56.287 -0.245 0.000 1.094 112 K CB 0.033 32.321 32.500 -0.354 0.000 0.841 112 K HN 0.333 nan 8.250 nan 0.000 0.523 113 Y N 0.714 121.042 120.300 0.046 0.000 2.419 113 Y HA 0.385 4.934 4.550 -0.000 0.000 0.328 113 Y C -0.020 175.928 175.900 0.080 0.000 1.162 113 Y CA -1.260 56.878 58.100 0.063 0.000 1.174 113 Y CB 1.812 40.302 38.460 0.050 0.000 1.228 113 Y HN -0.302 nan 8.280 nan 0.000 0.473 114 V N 3.388 123.483 119.914 0.302 0.000 2.495 114 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 114 V C -0.797 175.477 176.094 0.301 0.000 1.031 114 V CA -0.889 61.559 62.300 0.247 0.000 0.871 114 V CB 1.580 33.527 31.823 0.207 0.000 0.988 114 V HN 0.505 nan 8.190 nan 0.000 0.432 115 V N 3.292 123.372 119.914 0.277 0.000 2.531 115 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 115 V C -0.371 175.966 176.094 0.405 0.000 1.034 115 V CA -0.467 62.027 62.300 0.323 0.000 0.865 115 V CB 1.804 33.786 31.823 0.265 0.000 0.995 115 V HN 0.979 nan 8.190 nan 0.000 0.424 116 C N 6.167 125.715 119.300 0.414 0.000 2.351 116 C HA 0.924 5.384 4.460 -0.000 0.000 0.326 116 C C -0.316 174.950 174.990 0.460 0.000 1.272 116 C CA -0.814 58.417 59.018 0.356 0.000 1.650 116 C CB -0.185 27.771 27.740 0.358 0.000 2.257 116 C HN 0.864 nan 8.230 nan 0.000 0.505 117 F N 0.215 120.295 119.950 0.216 0.000 2.686 117 F HA 0.669 5.195 4.527 -0.001 0.000 0.311 117 F C -1.220 174.603 175.800 0.037 0.000 1.128 117 F CA -1.077 57.040 58.000 0.194 0.000 0.946 117 F CB 1.088 40.196 39.000 0.179 0.000 1.336 117 F HN 0.326 nan 8.300 nan 0.000 0.457 118 D N 3.274 123.841 120.400 0.277 0.000 2.461 118 D HA 0.378 5.018 4.640 -0.000 0.000 0.240 118 D C -1.793 174.683 176.300 0.294 0.000 1.094 118 D CA -2.619 51.449 54.000 0.115 0.000 0.868 118 D CB 1.911 42.814 40.800 0.173 0.000 1.062 118 D HN 0.278 nan 8.370 nan 0.000 0.530 119 P HA -0.134 nan 4.420 nan 0.000 0.216 119 P C 0.402 177.842 177.300 0.232 0.000 1.153 119 P CA 0.578 63.872 63.100 0.324 0.000 0.858 119 P CB 0.772 32.646 31.700 0.290 0.000 0.789 120 L N -0.017 121.310 121.223 0.173 0.000 2.492 120 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 120 L C -0.998 175.952 176.870 0.134 0.000 1.229 120 L CA -1.026 53.912 54.840 0.164 0.000 0.903 120 L CB 0.482 42.599 42.059 0.096 0.000 1.114 120 L HN -0.278 nan 8.230 nan 0.000 0.494 121 D N 2.395 122.885 120.400 0.149 0.000 2.417 121 D HA 0.453 5.092 4.640 -0.000 0.000 0.250 121 D C 1.317 177.669 176.300 0.087 0.000 1.166 121 D CA 1.601 55.666 54.000 0.108 0.000 0.881 121 D CB 0.779 41.636 40.800 0.094 0.000 1.164 121 D HN 0.804 nan 8.370 nan 0.000 0.467 122 G N 2.563 111.405 108.800 0.071 0.000 2.141 122 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 122 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 122 G C 0.945 175.879 174.900 0.056 0.000 0.982 122 G CA 0.562 45.696 45.100 0.057 0.000 0.662 122 G HN 0.825 nan 8.290 nan 0.000 0.527 123 S N -0.481 115.255 115.700 0.060 0.000 2.660 123 S HA 0.272 4.741 4.470 -0.000 0.000 0.228 123 S C 1.925 176.549 174.600 0.040 0.000 0.966 123 S CA 1.430 59.659 58.200 0.048 0.000 0.940 123 S CB 0.446 63.673 63.200 0.045 0.000 0.773 123 S HN 0.847 nan 8.310 nan 0.000 0.535 124 S N 1.852 117.578 115.700 0.044 0.000 2.446 124 S HA 0.138 4.608 4.470 -0.000 0.000 0.225 124 S C 1.418 176.042 174.600 0.040 0.000 1.016 124 S CA 0.312 58.537 58.200 0.042 0.000 0.943 124 S CB -0.319 62.912 63.200 0.052 0.000 0.786 124 S HN 0.650 nan 8.310 nan 0.000 0.508 125 N N 1.224 119.947 118.700 0.039 0.000 2.187 125 N HA 0.154 4.894 4.740 -0.000 0.000 0.212 125 N C 1.244 176.771 175.510 0.028 0.000 1.152 125 N CA -0.094 52.975 53.050 0.033 0.000 0.872 125 N CB 0.196 38.701 38.487 0.029 0.000 1.025 125 N HN 0.333 nan 8.380 nan 0.000 0.514 126 I N 1.948 122.536 120.570 0.030 0.000 2.462 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.259 126 I C 0.874 177.005 176.117 0.024 0.000 1.156 126 I CA 1.620 62.936 61.300 0.028 0.000 1.417 126 I CB -0.209 37.807 38.000 0.026 0.000 1.088 126 I HN 0.094 nan 8.210 nan 0.000 0.442 127 D N 0.369 120.784 120.400 0.025 0.000 2.263 127 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 127 D C 1.947 178.259 176.300 0.020 0.000 0.971 127 D CA 1.495 55.510 54.000 0.024 0.000 0.867 127 D CB -0.060 40.755 40.800 0.026 0.000 0.929 127 D HN 0.633 nan 8.370 nan 0.000 0.492 128 C N -0.586 118.725 119.300 0.019 0.000 2.693 128 C HA 0.428 4.888 4.460 -0.000 0.000 0.286 128 C C 1.422 176.420 174.990 0.014 0.000 1.277 128 C CA -0.565 58.462 59.018 0.015 0.000 1.705 128 C CB -1.286 26.463 27.740 0.014 0.000 1.879 128 C HN 0.342 nan 8.230 nan 0.000 0.607 129 L N -0.700 120.533 121.223 0.016 0.000 4.040 129 L HA -0.159 4.181 4.340 -0.000 0.000 0.410 129 L C 0.644 177.527 176.870 0.021 0.000 1.187 129 L CA 0.375 55.226 54.840 0.018 0.000 0.956 129 L CB -2.285 39.781 42.059 0.012 0.000 2.022 129 L HN 0.517 nan 8.230 nan 0.000 0.897 130 V N 0.602 120.528 119.914 0.019 0.000 2.963 130 V HA 0.185 4.305 4.120 -0.000 0.000 0.306 130 V C 1.356 177.468 176.094 0.029 0.000 1.077 130 V CA 0.562 62.871 62.300 0.015 0.000 1.124 130 V CB 1.730 33.555 31.823 0.004 0.000 0.987 130 V HN 0.344 nan 8.190 nan 0.000 0.487 131 S N 4.150 119.866 115.700 0.027 0.000 2.558 131 S HA 0.339 4.808 4.470 -0.000 0.000 0.291 131 S C -0.233 174.405 174.600 0.062 0.000 1.306 131 S CA 0.220 58.449 58.200 0.048 0.000 1.056 131 S CB 0.752 63.966 63.200 0.022 0.000 0.836 131 S HN 1.206 nan 8.310 nan 0.000 0.504 132 V N -0.119 119.874 119.914 0.132 0.000 3.141 132 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 132 V C 0.144 176.399 176.094 0.268 0.000 1.157 132 V CA -0.449 61.955 62.300 0.173 0.000 1.041 132 V CB 1.734 33.663 31.823 0.177 0.000 1.071 132 V HN 0.990 nan 8.190 nan 0.000 0.441 133 G N -0.390 108.564 108.800 0.257 0.000 2.600 133 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 133 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 133 G C -1.264 173.801 174.900 0.275 0.000 1.408 133 G CA -0.301 44.894 45.100 0.158 0.000 0.782 133 G HN 0.928 nan 8.290 nan 0.000 0.482 134 T N 0.785 115.471 114.554 0.219 0.000 2.812 134 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 134 T C -0.294 174.588 174.700 0.304 0.000 0.990 134 T CA -0.085 62.197 62.100 0.305 0.000 0.960 134 T CB 1.046 70.126 68.868 0.354 0.000 0.948 134 T HN 0.412 nan 8.240 nan 0.000 0.438 135 I N 4.359 125.112 120.570 0.305 0.000 2.493 135 I HA 0.712 4.882 4.170 -0.000 0.000 0.298 135 I C -0.760 175.579 176.117 0.370 0.000 0.998 135 I CA -1.131 60.316 61.300 0.244 0.000 1.137 135 I CB 1.437 39.535 38.000 0.163 0.000 1.310 135 I HN 0.648 nan 8.210 nan 0.000 0.445 136 F N 2.574 122.634 119.950 0.185 0.000 2.631 136 F HA 0.924 5.451 4.527 0.000 0.000 0.308 136 F C -0.490 175.360 175.800 0.084 0.000 1.097 136 F CA -0.930 57.175 58.000 0.176 0.000 0.952 136 F CB 1.612 40.669 39.000 0.095 0.000 1.307 136 F HN 0.424 nan 8.300 nan 0.000 0.450 137 G N 2.344 111.288 108.800 0.241 0.000 2.687 137 G HA2 0.664 4.624 3.960 -0.000 0.000 0.301 137 G HA3 0.664 4.624 3.960 -0.000 0.000 0.301 137 G C -1.878 173.018 174.900 -0.005 0.000 1.416 137 G CA -0.893 44.194 45.100 -0.021 0.000 1.005 137 G HN 0.798 nan 8.290 nan 0.000 0.509 138 I N 1.637 122.090 120.570 -0.195 0.000 2.406 138 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 138 I C -0.957 175.000 176.117 -0.267 0.000 0.999 138 I CA -0.812 60.421 61.300 -0.112 0.000 1.124 138 I CB 1.693 39.644 38.000 -0.081 0.000 1.289 138 I HN 0.378 nan 8.210 nan 0.000 0.441 139 Y N 4.142 124.520 120.300 0.129 0.000 2.562 139 Y HA 0.550 5.099 4.550 -0.000 0.000 0.343 139 Y C 0.087 176.121 175.900 0.223 0.000 1.025 139 Y CA -0.882 57.294 58.100 0.128 0.000 1.082 139 Y CB 1.653 40.159 38.460 0.076 0.000 1.264 139 Y HN 0.414 nan 8.280 nan 0.000 0.478 140 R N 2.121 122.818 120.500 0.327 0.000 2.312 140 R HA 0.245 4.585 4.340 -0.000 0.000 0.311 140 R C -0.462 175.876 176.300 0.063 0.000 1.004 140 R CA -0.802 55.369 56.100 0.119 0.000 0.902 140 R CB 0.764 31.103 30.300 0.065 0.000 1.073 140 R HN 0.667 nan 8.270 nan 0.000 0.457 141 K N 3.603 123.994 120.400 -0.015 0.000 2.453 141 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 141 K C 0.326 176.913 176.600 -0.021 0.000 1.045 141 K CA 0.142 56.422 56.287 -0.012 0.000 1.059 141 K CB 0.642 33.121 32.500 -0.035 0.000 0.901 141 K HN 0.409 nan 8.250 nan 0.000 0.475 142 K N 1.186 121.580 120.400 -0.010 0.000 2.361 142 K HA -0.009 4.311 4.320 -0.000 0.000 0.196 142 K C 0.867 177.458 176.600 -0.016 0.000 1.039 142 K CA 0.365 56.646 56.287 -0.009 0.000 1.001 142 K CB 0.321 32.819 32.500 -0.004 0.000 0.795 142 K HN 0.580 nan 8.250 nan 0.000 0.495 143 S N -1.099 114.589 115.700 -0.020 0.000 2.648 143 S HA 0.276 4.746 4.470 -0.000 0.000 0.305 143 S C 0.682 175.270 174.600 -0.020 0.000 1.094 143 S CA -0.488 57.701 58.200 -0.019 0.000 0.983 143 S CB 1.937 65.126 63.200 -0.018 0.000 1.101 143 S HN -0.022 nan 8.310 nan 0.000 0.514 144 T N 1.797 116.340 114.554 -0.018 0.000 3.107 144 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 144 T C -0.336 174.354 174.700 -0.016 0.000 1.096 144 T CA 0.104 62.194 62.100 -0.017 0.000 1.012 144 T CB -0.588 68.272 68.868 -0.014 0.000 0.977 144 T HN 0.639 nan 8.240 nan 0.000 0.527 145 D N 2.600 122.991 120.400 -0.015 0.000 2.419 145 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 145 D C 0.588 176.879 176.300 -0.015 0.000 1.165 145 D CA 0.185 54.176 54.000 -0.015 0.000 0.882 145 D CB 0.418 41.209 40.800 -0.015 0.000 1.201 145 D HN 0.127 nan 8.370 nan 0.000 0.443 146 E N 2.058 122.249 120.200 -0.014 0.000 2.608 146 E HA -0.002 4.348 4.350 -0.000 0.000 0.259 146 E C -1.958 174.633 176.600 -0.015 0.000 0.951 146 E CA -0.862 55.530 56.400 -0.015 0.000 0.945 146 E CB -0.051 29.640 29.700 -0.015 0.000 0.916 146 E HN 0.274 nan 8.360 nan 0.000 0.477 147 P HA -0.067 nan 4.420 nan 0.000 0.262 147 P C -0.482 176.811 177.300 -0.011 0.000 1.182 147 P CA 0.316 63.409 63.100 -0.011 0.000 0.761 147 P CB 0.675 32.371 31.700 -0.007 0.000 0.795 148 S N 0.902 116.595 115.700 -0.011 0.000 2.688 148 S HA 0.238 4.708 4.470 -0.000 0.000 0.275 148 S C 1.140 175.733 174.600 -0.012 0.000 1.175 148 S CA -0.510 57.682 58.200 -0.014 0.000 0.818 148 S CB 1.166 64.355 63.200 -0.019 0.000 1.157 148 S HN 0.467 nan 8.310 nan 0.000 0.482 149 E N 0.844 121.036 120.200 -0.013 0.000 2.209 149 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 149 E C 1.398 177.979 176.600 -0.031 0.000 0.993 149 E CA 1.052 57.443 56.400 -0.016 0.000 0.819 149 E CB -0.434 29.261 29.700 -0.008 0.000 0.745 149 E HN 0.605 nan 8.360 nan 0.000 0.477 150 K N 0.627 121.008 120.400 -0.031 0.000 2.152 150 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 150 K C 1.487 178.054 176.600 -0.055 0.000 1.048 150 K CA 1.464 57.727 56.287 -0.041 0.000 0.933 150 K CB -0.071 32.409 32.500 -0.033 0.000 0.721 150 K HN 0.271 nan 8.250 nan 0.000 0.447 151 D N 0.312 120.685 120.400 -0.045 0.000 2.350 151 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 151 D C 1.228 177.476 176.300 -0.087 0.000 0.968 151 D CA 0.677 54.646 54.000 -0.051 0.000 0.894 151 D CB 0.238 41.026 40.800 -0.020 0.000 0.909 151 D HN 0.208 nan 8.370 nan 0.000 0.520 152 A N 0.098 122.866 122.820 -0.087 0.000 2.308 152 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 152 A C 1.271 178.737 177.584 -0.197 0.000 1.216 152 A CA -0.216 51.747 52.037 -0.123 0.000 0.864 152 A CB -0.016 18.963 19.000 -0.036 0.000 0.902 152 A HN 0.112 nan 8.150 nan 0.000 0.499 153 L N 1.075 122.196 121.223 -0.170 0.000 2.934 153 L HA 0.204 4.544 4.340 -0.000 0.000 0.233 153 L C -0.125 176.629 176.870 -0.194 0.000 1.358 153 L CA -0.001 54.746 54.840 -0.155 0.000 1.233 153 L CB -0.320 41.681 42.059 -0.096 0.000 1.594 153 L HN 0.415 nan 8.230 nan 0.000 0.439 154 Q N 1.669 121.264 119.800 -0.342 0.000 2.306 154 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 154 Q C -2.290 173.561 176.000 -0.249 0.000 1.022 154 Q CA -2.020 53.578 55.803 -0.340 0.000 0.853 154 Q CB 2.230 30.633 28.738 -0.558 0.000 1.327 154 Q HN 0.048 nan 8.270 nan 0.000 0.449 155 P HA -0.031 nan 4.420 nan 0.000 0.271 155 P C 0.355 177.753 177.300 0.163 0.000 1.216 155 P CA 0.133 63.250 63.100 0.028 0.000 0.776 155 P CB 0.822 32.546 31.700 0.039 0.000 0.881 156 G N 2.776 111.698 108.800 0.204 0.000 2.516 156 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 156 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 156 G C 1.605 176.656 174.900 0.252 0.000 1.107 156 G CA 0.368 45.640 45.100 0.285 0.000 0.747 156 G HN 0.423 nan 8.290 nan 0.000 0.567 157 R N 0.839 121.462 120.500 0.205 0.000 2.193 157 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 157 R C 1.665 178.086 176.300 0.202 0.000 1.110 157 R CA 1.082 57.294 56.100 0.187 0.000 0.988 157 R CB -0.356 30.021 30.300 0.127 0.000 0.871 157 R HN 0.264 nan 8.270 nan 0.000 0.458 158 N N -0.202 118.649 118.700 0.251 0.000 2.461 158 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 158 N C -0.254 175.385 175.510 0.215 0.000 1.134 158 N CA 0.125 53.332 53.050 0.261 0.000 0.878 158 N CB 0.012 38.668 38.487 0.283 0.000 0.972 158 N HN 0.191 nan 8.380 nan 0.000 0.456 159 L N 1.061 122.279 121.223 -0.008 0.000 2.559 159 L HA -0.061 4.279 4.340 -0.000 0.000 0.282 159 L C 1.697 178.366 176.870 -0.335 0.000 1.232 159 L CA -0.131 54.377 54.840 -0.552 0.000 0.885 159 L CB 0.683 42.138 42.059 -1.006 0.000 1.131 159 L HN 0.036 nan 8.230 nan 0.000 0.498 160 V N 0.417 120.155 119.914 -0.293 0.000 3.307 160 V HA 0.550 4.670 4.120 -0.000 0.000 0.253 160 V C 0.572 176.591 176.094 -0.125 0.000 1.149 160 V CA 0.786 63.034 62.300 -0.087 0.000 1.112 160 V CB 0.278 32.127 31.823 0.043 0.000 0.777 160 V HN 0.789 nan 8.190 nan 0.000 0.464 161 A N -0.790 121.845 122.820 -0.308 0.000 2.599 161 A HA 0.946 5.266 4.320 -0.000 0.000 0.294 161 A C -0.727 176.681 177.584 -0.294 0.000 1.055 161 A CA -0.003 51.923 52.037 -0.185 0.000 0.683 161 A CB 0.978 19.960 19.000 -0.031 0.000 1.278 161 A HN 1.892 nan 8.150 nan 0.000 0.412 162 A N -0.348 122.364 122.820 -0.180 0.000 2.586 162 A HA 1.085 5.405 4.320 -0.000 0.000 0.290 162 A C -0.008 177.306 177.584 -0.450 0.000 1.086 162 A CA 0.213 52.051 52.037 -0.330 0.000 0.665 162 A CB 0.820 19.611 19.000 -0.349 0.000 1.279 162 A HN 2.867 nan 8.150 nan 0.000 0.423 163 G N -1.348 106.838 108.800 -1.023 0.000 2.336 163 G HA2 0.688 4.648 3.960 -0.000 0.000 0.286 163 G HA3 0.688 4.648 3.960 -0.000 0.000 0.286 163 G C -1.387 172.989 174.900 -0.873 0.000 1.269 163 G CA 0.530 45.134 45.100 -0.826 0.000 0.873 163 G HN 2.330 nan 8.290 nan 0.000 0.494 164 Y N -2.754 117.302 120.300 -0.407 0.000 2.713 164 Y HA 0.845 5.395 4.550 -0.000 0.000 0.335 164 Y C -0.402 175.464 175.900 -0.056 0.000 1.222 164 Y CA -1.242 56.765 58.100 -0.155 0.000 1.061 164 Y CB 1.145 39.516 38.460 -0.148 0.000 1.314 164 Y HN 1.527 nan 8.280 nan 0.000 0.453 165 A N 1.954 124.841 122.820 0.112 0.000 2.343 165 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 165 A C -2.053 175.324 177.584 -0.345 0.000 1.104 165 A CA -0.685 51.253 52.037 -0.166 0.000 0.768 165 A CB 1.333 20.207 19.000 -0.210 0.000 1.213 165 A HN 0.902 nan 8.150 nan 0.000 0.456 166 L N 2.700 123.727 121.223 -0.326 0.000 2.287 166 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 166 L C -1.555 175.082 176.870 -0.387 0.000 1.022 166 L CA -0.294 54.354 54.840 -0.320 0.000 0.814 166 L CB 0.598 42.530 42.059 -0.212 0.000 1.217 166 L HN 0.567 nan 8.230 nan 0.000 0.420 167 Y N 5.461 125.789 120.300 0.047 0.000 2.888 167 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 167 Y C 0.938 176.851 175.900 0.022 0.000 1.241 167 Y CA -0.182 57.942 58.100 0.041 0.000 1.440 167 Y CB 0.339 38.825 38.460 0.045 0.000 1.517 167 Y HN 0.734 nan 8.280 nan 0.000 0.518 168 G N 0.265 109.115 108.800 0.083 0.000 3.271 168 G HA2 0.134 4.094 3.960 -0.000 0.000 0.174 168 G HA3 0.134 4.094 3.960 -0.000 0.000 0.174 168 G C 1.168 176.103 174.900 0.058 0.000 1.385 168 G CA 0.052 45.188 45.100 0.060 0.000 0.979 168 G HN 0.376 nan 8.290 nan 0.000 0.610 169 S N -0.415 115.310 115.700 0.043 0.000 2.387 169 S HA 0.238 4.708 4.470 -0.000 0.000 0.230 169 S C 1.022 175.644 174.600 0.036 0.000 1.035 169 S CA 1.444 59.666 58.200 0.037 0.000 1.014 169 S CB -0.396 62.824 63.200 0.033 0.000 0.836 169 S HN 1.433 nan 8.310 nan 0.000 0.466 170 A N -0.079 122.764 122.820 0.037 0.000 2.569 170 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 170 A C -0.547 177.066 177.584 0.047 0.000 1.136 170 A CA -0.711 51.349 52.037 0.037 0.000 0.710 170 A CB 1.100 20.115 19.000 0.025 0.000 1.303 170 A HN 0.143 nan 8.150 nan 0.000 0.413 171 T N 1.714 116.307 114.554 0.064 0.000 2.767 171 T HA 0.562 4.911 4.350 -0.000 0.000 0.288 171 T C -0.304 174.465 174.700 0.115 0.000 0.963 171 T CA 0.179 62.335 62.100 0.095 0.000 1.019 171 T CB 0.262 69.234 68.868 0.174 0.000 0.923 171 T HN 0.601 nan 8.240 nan 0.000 0.468 172 M N 4.562 124.191 119.600 0.049 0.000 2.457 172 M HA 0.573 5.053 4.480 -0.000 0.000 0.300 172 M C -1.939 174.341 176.300 -0.034 0.000 1.141 172 M CA -1.066 54.271 55.300 0.063 0.000 0.901 172 M CB 1.715 34.275 32.600 -0.067 0.000 1.687 172 M HN 0.343 nan 8.290 nan 0.000 0.449 173 L N 5.722 126.917 121.223 -0.047 0.000 2.298 173 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 173 L C -1.694 175.045 176.870 -0.218 0.000 1.013 173 L CA -0.506 54.171 54.840 -0.272 0.000 0.824 173 L CB 1.636 43.269 42.059 -0.710 0.000 1.221 173 L HN 0.579 nan 8.230 nan 0.000 0.418 174 V N 6.562 126.194 119.914 -0.470 0.000 2.350 174 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 174 V C -0.166 175.712 176.094 -0.360 0.000 1.028 174 V CA -0.610 61.398 62.300 -0.486 0.000 0.860 174 V CB 1.716 32.945 31.823 -0.990 0.000 0.990 174 V HN 0.609 nan 8.190 nan 0.000 0.453 175 L N 5.747 126.904 121.223 -0.110 0.000 2.325 175 L HA 0.913 5.253 4.340 -0.000 0.000 0.281 175 L C 0.012 176.904 176.870 0.037 0.000 1.004 175 L CA -0.280 54.551 54.840 -0.014 0.000 0.823 175 L CB 1.337 43.419 42.059 0.037 0.000 1.236 175 L HN 0.673 nan 8.230 nan 0.000 0.415 176 A N 6.592 129.452 122.820 0.067 0.000 2.330 176 A HA 0.939 5.259 4.320 -0.000 0.000 0.327 176 A C -0.642 177.125 177.584 0.305 0.000 1.155 176 A CA -0.559 51.567 52.037 0.148 0.000 0.803 176 A CB 0.987 20.071 19.000 0.140 0.000 1.208 176 A HN 0.818 nan 8.150 nan 0.000 0.477 177 M N 0.343 120.095 119.600 0.254 0.000 3.079 177 M HA 0.259 4.739 4.480 -0.000 0.000 0.277 177 M C 0.027 176.435 176.300 0.180 0.000 1.317 177 M CA -0.635 54.832 55.300 0.279 0.000 0.793 177 M CB 1.242 33.963 32.600 0.202 0.000 1.690 177 M HN 0.727 nan 8.290 nan 0.000 0.451 178 D N 0.620 121.121 120.400 0.168 0.000 2.149 178 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 178 D C 1.781 178.117 176.300 0.060 0.000 0.990 178 D CA 1.916 55.974 54.000 0.096 0.000 0.839 178 D CB 0.112 40.968 40.800 0.094 0.000 0.948 178 D HN 0.676 nan 8.370 nan 0.000 0.460 179 C N -1.466 117.884 119.300 0.085 0.000 2.511 179 C HA 0.575 5.035 4.460 -0.000 0.000 0.277 179 C C 1.322 176.358 174.990 0.078 0.000 1.451 179 C CA 0.057 59.124 59.018 0.083 0.000 1.735 179 C CB -1.287 26.521 27.740 0.113 0.000 1.704 179 C HN 0.394 nan 8.230 nan 0.000 0.571 180 G N -0.499 108.337 108.800 0.059 0.000 2.331 180 G HA2 0.238 4.197 3.960 -0.000 0.000 0.479 180 G HA3 0.238 4.197 3.960 -0.000 0.000 0.479 180 G C -1.194 173.723 174.900 0.028 0.000 1.262 180 G CA -0.233 44.880 45.100 0.021 0.000 1.029 180 G HN 0.753 nan 8.290 nan 0.000 0.487 181 V N 0.993 120.901 119.914 -0.011 0.000 2.417 181 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 181 V C -0.000 176.047 176.094 -0.077 0.000 1.024 181 V CA -0.737 61.545 62.300 -0.030 0.000 0.861 181 V CB 1.387 33.182 31.823 -0.047 0.000 0.985 181 V HN 0.702 nan 8.190 nan 0.000 0.436 182 N N 2.452 121.091 118.700 -0.103 0.000 2.258 182 N HA 0.626 5.366 4.740 -0.000 0.000 0.299 182 N C -1.242 174.110 175.510 -0.263 0.000 1.047 182 N CA -0.486 52.400 53.050 -0.274 0.000 0.814 182 N CB 1.873 40.062 38.487 -0.497 0.000 1.413 182 N HN 0.632 nan 8.380 nan 0.000 0.478 183 C N 2.063 121.113 119.300 -0.417 0.000 2.303 183 C HA 0.559 5.019 4.460 -0.000 0.000 0.326 183 C C -0.843 173.870 174.990 -0.461 0.000 1.285 183 C CA -0.891 57.966 59.018 -0.268 0.000 1.675 183 C CB -1.305 26.357 27.740 -0.130 0.000 2.289 183 C HN 0.570 nan 8.230 nan 0.000 0.512 184 F N 2.800 122.676 119.950 -0.123 0.000 2.482 184 F HA 0.611 5.138 4.527 0.000 0.000 0.331 184 F C 0.196 176.080 175.800 0.141 0.000 1.115 184 F CA -0.984 57.011 58.000 -0.010 0.000 0.955 184 F CB 1.284 40.264 39.000 -0.033 0.000 1.136 184 F HN 0.390 nan 8.300 nan 0.000 0.452 185 M N 4.437 124.199 119.600 0.269 0.000 2.209 185 M HA 0.391 4.871 4.480 -0.000 0.000 0.355 185 M C -1.228 175.170 176.300 0.164 0.000 1.171 185 M CA -0.432 54.984 55.300 0.193 0.000 1.069 185 M CB 0.938 33.579 32.600 0.069 0.000 1.622 185 M HN 0.568 nan 8.290 nan 0.000 0.459 186 L N 4.784 126.021 121.223 0.023 0.000 2.313 186 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 186 L C -0.653 176.099 176.870 -0.197 0.000 1.092 186 L CA 0.051 54.656 54.840 -0.391 0.000 0.831 186 L CB 0.370 42.071 42.059 -0.597 0.000 1.159 186 L HN 0.680 nan 8.230 nan 0.000 0.442 187 D N 7.490 127.782 120.400 -0.181 0.000 2.411 187 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 187 D C -1.788 174.441 176.300 -0.118 0.000 1.156 187 D CA -1.977 51.962 54.000 -0.101 0.000 0.874 187 D CB 1.793 42.555 40.800 -0.062 0.000 1.034 187 D HN 0.318 nan 8.370 nan 0.000 0.502 188 P HA -0.090 nan 4.420 nan 0.000 0.219 188 P C 0.975 178.240 177.300 -0.059 0.000 1.146 188 P CA 0.881 63.934 63.100 -0.079 0.000 0.808 188 P CB 0.291 31.960 31.700 -0.051 0.000 0.779 189 A N -0.119 122.672 122.820 -0.048 0.000 1.969 189 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 189 A C 1.880 179.443 177.584 -0.036 0.000 1.169 189 A CA 1.624 53.640 52.037 -0.035 0.000 0.635 189 A CB -1.192 17.793 19.000 -0.026 0.000 0.810 189 A HN 0.398 nan 8.150 nan 0.000 0.445 190 I N -5.968 114.574 120.570 -0.047 0.000 4.225 190 I HA 0.501 4.671 4.170 -0.000 0.000 0.327 190 I C 0.912 176.994 176.117 -0.058 0.000 1.422 190 I CA 0.194 61.469 61.300 -0.041 0.000 1.150 190 I CB 0.011 37.993 38.000 -0.029 0.000 1.192 190 I HN 0.261 nan 8.210 nan 0.000 0.440 191 G N 2.295 111.041 108.800 -0.090 0.000 2.371 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.299 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.299 191 G C -0.360 174.457 174.900 -0.140 0.000 1.014 191 G CA 0.851 45.874 45.100 -0.128 0.000 1.097 191 G HN 0.684 nan 8.290 nan 0.000 0.512 192 E N -0.973 119.127 120.200 -0.167 0.000 2.292 192 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 192 E C -0.677 175.840 176.600 -0.139 0.000 0.881 192 E CA -1.035 55.307 56.400 -0.097 0.000 0.754 192 E CB 0.703 30.393 29.700 -0.016 0.000 1.201 192 E HN 0.074 nan 8.360 nan 0.000 0.425 193 F N 4.461 124.435 119.950 0.040 0.000 2.413 193 F HA 0.317 4.844 4.527 -0.000 0.000 0.359 193 F C 0.004 175.912 175.800 0.180 0.000 1.122 193 F CA -0.514 57.540 58.000 0.089 0.000 1.160 193 F CB 0.469 39.486 39.000 0.027 0.000 1.146 193 F HN 0.315 nan 8.300 nan 0.000 0.514 194 I N 5.242 125.992 120.570 0.299 0.000 2.365 194 I HA 0.123 4.292 4.170 -0.000 0.000 0.291 194 I C -0.115 176.084 176.117 0.137 0.000 1.004 194 I CA -0.947 60.474 61.300 0.202 0.000 1.311 194 I CB 1.175 39.224 38.000 0.082 0.000 1.401 194 I HN 0.308 nan 8.210 nan 0.000 0.491 195 L N 8.578 129.809 121.223 0.015 0.000 2.433 195 L HA 0.107 4.447 4.340 -0.000 0.000 0.275 195 L C 0.797 177.498 176.870 -0.281 0.000 1.128 195 L CA 0.535 55.104 54.840 -0.452 0.000 0.875 195 L CB 0.685 42.460 42.059 -0.475 0.000 1.171 195 L HN 0.528 nan 8.230 nan 0.000 0.463 196 V N -0.139 119.593 119.914 -0.304 0.000 3.604 196 V HA 0.497 4.617 4.120 -0.000 0.000 0.277 196 V C -0.064 175.918 176.094 -0.188 0.000 1.399 196 V CA 0.036 62.229 62.300 -0.178 0.000 1.034 196 V CB 0.302 32.063 31.823 -0.103 0.000 0.824 196 V HN 0.726 nan 8.190 nan 0.000 0.439 197 D N 1.656 121.893 120.400 -0.271 0.000 2.479 197 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 197 D C -0.980 175.159 176.300 -0.269 0.000 1.336 197 D CA -0.201 53.668 54.000 -0.218 0.000 0.967 197 D CB 2.130 42.827 40.800 -0.171 0.000 1.275 197 D HN 0.405 nan 8.370 nan 0.000 0.577 198 K N 0.917 121.196 120.400 -0.202 0.000 2.130 198 K HA 0.199 4.519 4.320 -0.000 0.000 0.268 198 K C -0.080 176.454 176.600 -0.111 0.000 0.983 198 K CA -0.698 55.483 56.287 -0.178 0.000 0.893 198 K CB 1.196 33.626 32.500 -0.117 0.000 1.066 198 K HN 0.208 nan 8.250 nan 0.000 0.450 199 D N 1.428 121.775 120.400 -0.087 0.000 2.802 199 D HA -0.157 4.483 4.640 -0.000 0.000 0.229 199 D C -0.787 175.479 176.300 -0.058 0.000 1.203 199 D CA 0.318 54.289 54.000 -0.048 0.000 0.712 199 D CB -0.649 40.140 40.800 -0.018 0.000 0.973 199 D HN 0.194 nan 8.370 nan 0.000 0.407 200 V N 2.314 122.183 119.914 -0.076 0.000 2.715 200 V HA 0.195 4.315 4.120 -0.000 0.000 0.299 200 V C 0.959 177.020 176.094 -0.055 0.000 1.054 200 V CA 0.249 62.505 62.300 -0.073 0.000 1.077 200 V CB 1.387 33.158 31.823 -0.086 0.000 0.972 200 V HN 0.148 nan 8.190 nan 0.000 0.484 201 K N 4.176 124.547 120.400 -0.049 0.000 2.397 201 K HA 0.532 4.852 4.320 -0.000 0.000 0.253 201 K C -0.554 176.025 176.600 -0.034 0.000 0.932 201 K CA -0.713 55.552 56.287 -0.037 0.000 0.795 201 K CB 2.893 35.377 32.500 -0.028 0.000 1.159 201 K HN 0.650 nan 8.250 nan 0.000 0.424 202 I N 1.489 122.044 120.570 -0.025 0.000 2.779 202 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 202 I C 0.530 176.646 176.117 -0.001 0.000 1.134 202 I CA -0.187 61.103 61.300 -0.016 0.000 1.398 202 I CB 0.630 38.629 38.000 -0.002 0.000 1.404 202 I HN 0.429 nan 8.210 nan 0.000 0.587 203 K N 5.332 125.736 120.400 0.007 0.000 2.485 203 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 203 K C 0.928 177.546 176.600 0.030 0.000 0.990 203 K CA 0.259 56.557 56.287 0.018 0.000 0.994 203 K CB 0.740 33.256 32.500 0.027 0.000 0.906 203 K HN 0.580 nan 8.250 nan 0.000 0.488 204 K N 2.354 122.771 120.400 0.029 0.000 2.097 204 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 204 K C 0.041 176.677 176.600 0.060 0.000 1.049 204 K CA 1.563 57.873 56.287 0.039 0.000 0.933 204 K CB 0.157 32.677 32.500 0.033 0.000 0.717 204 K HN 0.401 nan 8.250 nan 0.000 0.442 205 K N -0.750 119.686 120.400 0.061 0.000 2.525 205 K HA 0.315 4.635 4.320 -0.000 0.000 0.254 205 K C -0.963 175.670 176.600 0.055 0.000 0.934 205 K CA -0.700 55.640 56.287 0.088 0.000 0.802 205 K CB 2.008 34.566 32.500 0.096 0.000 1.295 205 K HN 0.159 nan 8.250 nan 0.000 0.433 206 G N 1.570 110.413 108.800 0.073 0.000 2.753 206 G HA2 0.393 4.353 3.960 -0.000 0.000 0.285 206 G HA3 0.393 4.353 3.960 -0.000 0.000 0.285 206 G C -0.590 174.127 174.900 -0.305 0.000 1.344 206 G CA -0.559 44.526 45.100 -0.024 0.000 1.050 206 G HN 0.588 nan 8.290 nan 0.000 0.532 207 K N -0.629 119.523 120.400 -0.415 0.000 2.619 207 K HA 0.357 4.677 4.320 -0.000 0.000 0.201 207 K C -0.621 175.716 176.600 -0.438 0.000 1.090 207 K CA 0.074 55.848 56.287 -0.854 0.000 1.063 207 K CB 0.725 32.939 32.500 -0.477 0.000 0.810 207 K HN 0.266 nan 8.250 nan 0.000 0.506 208 I N 1.350 121.884 120.570 -0.060 0.000 2.569 208 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 208 I C -1.027 175.314 176.117 0.375 0.000 1.088 208 I CA -1.419 59.965 61.300 0.140 0.000 1.047 208 I CB 1.605 39.614 38.000 0.015 0.000 1.237 208 I HN 0.018 nan 8.210 nan 0.000 0.421 209 Y N 3.447 123.904 120.300 0.262 0.000 2.429 209 Y HA 0.791 5.341 4.550 -0.000 0.000 0.342 209 Y C -0.558 175.437 175.900 0.157 0.000 1.004 209 Y CA -1.087 57.139 58.100 0.208 0.000 1.075 209 Y CB 1.838 40.375 38.460 0.128 0.000 1.214 209 Y HN 0.429 nan 8.280 nan 0.000 0.455 210 S N 6.304 122.126 115.700 0.202 0.000 2.647 210 S HA 0.841 5.310 4.470 -0.000 0.000 0.300 210 S C -1.333 173.314 174.600 0.078 0.000 1.129 210 S CA -0.559 57.755 58.200 0.191 0.000 1.029 210 S CB 0.226 63.679 63.200 0.421 0.000 1.007 210 S HN 1.190 nan 8.310 nan 0.000 0.484 211 L N 2.433 123.572 121.223 -0.141 0.000 2.921 211 L HA 0.559 4.899 4.340 -0.000 0.000 0.261 211 L C -1.251 174.955 176.870 -1.107 0.000 0.984 211 L CA -1.084 53.367 54.840 -0.649 0.000 0.951 211 L CB 1.586 43.410 42.059 -0.392 0.000 1.495 211 L HN 0.610 nan 8.230 nan 0.000 0.414 212 N N 0.939 118.778 118.700 -1.434 0.000 2.415 212 N HA 0.132 4.872 4.740 -0.000 0.000 0.250 212 N C 0.262 175.482 175.510 -0.482 0.000 1.127 212 N CA -0.337 52.062 53.050 -1.085 0.000 0.945 212 N CB 0.661 38.503 38.487 -1.075 0.000 1.196 212 N HN 0.754 nan 8.380 nan 0.000 0.499 213 E N 2.195 122.247 120.200 -0.246 0.000 2.511 213 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 213 E C 1.641 178.098 176.600 -0.238 0.000 1.066 213 E CA 0.002 56.360 56.400 -0.069 0.000 0.871 213 E CB 0.196 29.932 29.700 0.060 0.000 0.863 213 E HN 0.800 nan 8.360 nan 0.000 0.520 214 G N 0.075 108.690 108.800 -0.307 0.000 2.509 214 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G C 0.980 175.771 174.900 -0.182 0.000 1.124 214 G CA 0.189 45.146 45.100 -0.239 0.000 0.776 214 G HN 0.371 nan 8.290 nan 0.000 0.547 215 Y N 0.265 120.355 120.300 -0.349 0.000 2.461 215 Y HA 0.299 4.849 4.550 -0.000 0.000 0.277 215 Y C 2.734 178.051 175.900 -0.972 0.000 1.182 215 Y CA -0.424 57.413 58.100 -0.438 0.000 1.276 215 Y CB 0.321 38.642 38.460 -0.233 0.000 1.087 215 Y HN 0.247 nan 8.280 nan 0.000 0.519 216 A N 1.410 123.593 122.820 -1.061 0.000 1.915 216 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 216 A C 2.180 179.409 177.584 -0.591 0.000 1.198 216 A CA 2.338 53.617 52.037 -1.263 0.000 0.647 216 A CB -0.597 18.114 19.000 -0.482 0.000 0.825 216 A HN 0.466 nan 8.150 nan 0.000 0.456 217 K N -1.006 119.210 120.400 -0.306 0.000 2.160 217 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 217 K C 0.346 176.890 176.600 -0.095 0.000 1.047 217 K CA 1.759 57.962 56.287 -0.140 0.000 0.930 217 K CB -0.127 32.320 32.500 -0.088 0.000 0.720 217 K HN 0.473 nan 8.250 nan 0.000 0.450 218 D N -0.310 120.019 120.400 -0.119 0.000 2.363 218 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 218 D C -0.214 176.150 176.300 0.106 0.000 1.093 218 D CA -0.051 53.934 54.000 -0.025 0.000 0.837 218 D CB 0.101 40.867 40.800 -0.057 0.000 0.948 218 D HN -0.015 nan 8.370 nan 0.000 0.507 219 F N 2.068 122.027 119.950 0.015 0.000 2.595 219 F HA -0.000 4.527 4.527 -0.000 0.000 0.359 219 F C 1.422 177.220 175.800 -0.004 0.000 1.147 219 F CA -0.801 57.207 58.000 0.013 0.000 1.341 219 F CB 0.238 39.246 39.000 0.013 0.000 1.104 219 F HN -0.136 nan 8.300 nan 0.000 0.603 220 D N 3.812 124.322 120.400 0.184 0.000 2.341 220 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 220 D C -1.824 174.455 176.300 -0.036 0.000 1.106 220 D CA -1.493 52.541 54.000 0.055 0.000 0.905 220 D CB 1.808 42.643 40.800 0.058 0.000 1.202 220 D HN 0.124 nan 8.370 nan 0.000 0.426 221 P HA -0.172 nan 4.420 nan 0.000 0.216 221 P C 0.881 177.812 177.300 -0.616 0.000 1.154 221 P CA 1.944 64.849 63.100 -0.326 0.000 0.865 221 P CB 0.133 31.627 31.700 -0.344 0.000 0.789 222 A N -0.920 121.483 122.820 -0.695 0.000 1.902 222 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 222 A C 2.337 179.875 177.584 -0.078 0.000 1.181 222 A CA 1.755 53.514 52.037 -0.463 0.000 0.623 222 A CB -1.628 17.216 19.000 -0.260 0.000 0.818 222 A HN 0.037 nan 8.150 nan 0.000 0.443 223 V N -0.297 119.613 119.914 -0.006 0.000 2.358 223 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 223 V C 2.744 178.756 176.094 -0.136 0.000 1.047 223 V CA 2.446 64.730 62.300 -0.027 0.000 1.035 223 V CB -1.196 30.417 31.823 -0.351 0.000 0.658 223 V HN 0.604 nan 8.190 nan 0.000 0.452 224 T N -0.605 113.896 114.554 -0.088 0.000 2.746 224 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 224 T C 1.878 176.586 174.700 0.015 0.000 1.039 224 T CA 1.929 64.056 62.100 0.045 0.000 1.142 224 T CB -0.167 68.770 68.868 0.114 0.000 0.866 224 T HN 0.625 nan 8.240 nan 0.000 0.444 225 E N -0.450 119.751 120.200 0.002 0.000 2.072 225 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 225 E C 1.979 178.597 176.600 0.030 0.000 0.982 225 E CA 0.635 57.056 56.400 0.035 0.000 0.803 225 E CB -0.181 29.589 29.700 0.117 0.000 0.755 225 E HN 0.590 nan 8.360 nan 0.000 0.453 226 Y N 1.103 121.378 120.300 -0.041 0.000 2.145 226 Y HA -0.233 4.316 4.550 -0.000 0.000 0.286 226 Y C 1.907 177.725 175.900 -0.138 0.000 1.145 226 Y CA 1.568 59.647 58.100 -0.036 0.000 1.148 226 Y CB -0.145 38.391 38.460 0.127 0.000 0.981 226 Y HN 0.097 nan 8.280 nan 0.000 0.507 227 I N 0.416 120.849 120.570 -0.228 0.000 2.286 227 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 227 I C 2.310 178.219 176.117 -0.346 0.000 1.115 227 I CA 1.508 62.552 61.300 -0.426 0.000 1.392 227 I CB -1.560 36.300 38.000 -0.233 0.000 1.065 227 I HN 0.333 nan 8.210 nan 0.000 0.418 228 Q N 1.176 120.885 119.800 -0.152 0.000 2.170 228 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 228 Q C 2.284 178.258 176.000 -0.043 0.000 0.976 228 Q CA 1.504 57.287 55.803 -0.032 0.000 0.858 228 Q CB -0.087 28.631 28.738 -0.034 0.000 0.907 228 Q HN 0.371 nan 8.270 nan 0.000 0.433 229 R N -0.628 119.755 120.500 -0.196 0.000 2.193 229 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 229 R C 1.754 177.860 176.300 -0.324 0.000 1.055 229 R CA 0.805 56.780 56.100 -0.208 0.000 0.995 229 R CB 0.112 30.274 30.300 -0.230 0.000 0.893 229 R HN 0.071 nan 8.270 nan 0.000 0.459 230 K N 0.883 120.957 120.400 -0.543 0.000 2.167 230 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 230 K C 1.707 178.132 176.600 -0.292 0.000 1.052 230 K CA 1.162 57.075 56.287 -0.623 0.000 0.956 230 K CB 0.116 32.033 32.500 -0.972 0.000 0.735 230 K HN 0.182 nan 8.250 nan 0.000 0.451 231 K N -0.483 119.781 120.400 -0.228 0.000 2.166 231 K HA 0.071 4.390 4.320 -0.000 0.000 0.201 231 K C 0.154 176.521 176.600 -0.388 0.000 1.052 231 K CA 0.614 56.772 56.287 -0.215 0.000 0.969 231 K CB 0.207 32.648 32.500 -0.097 0.000 0.761 231 K HN -0.034 nan 8.250 nan 0.000 0.459 232 F N 1.519 121.415 119.950 -0.090 0.000 2.449 232 F HA 0.301 4.828 4.527 -0.000 0.000 0.329 232 F C -2.552 173.209 175.800 -0.066 0.000 1.245 232 F CA -2.946 55.021 58.000 -0.056 0.000 1.193 232 F CB 0.793 39.765 39.000 -0.047 0.000 1.425 232 F HN -0.287 nan 8.300 nan 0.000 0.544 233 P HA -0.014 nan 4.420 nan 0.000 0.257 233 P C -1.601 175.725 177.300 0.043 0.000 1.189 233 P CA -0.783 62.329 63.100 0.020 0.000 0.780 233 P CB 0.383 32.097 31.700 0.023 0.000 0.772 234 P HA -0.206 nan 4.420 nan 0.000 0.220 234 P C 0.560 177.876 177.300 0.027 0.000 1.144 234 P CA 1.493 64.611 63.100 0.030 0.000 0.800 234 P CB 0.015 31.723 31.700 0.013 0.000 0.772 235 D N -1.587 118.829 120.400 0.026 0.000 2.328 235 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 235 D C 0.315 176.631 176.300 0.028 0.000 1.072 235 D CA -0.538 53.477 54.000 0.025 0.000 0.850 235 D CB -1.488 39.328 40.800 0.027 0.000 0.922 235 D HN 0.143 nan 8.370 nan 0.000 0.516 236 N N -0.524 118.195 118.700 0.032 0.000 2.753 236 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 236 N C -0.390 175.135 175.510 0.025 0.000 1.097 236 N CA 0.558 53.626 53.050 0.029 0.000 0.786 236 N CB -0.997 37.506 38.487 0.026 0.000 1.137 236 N HN 0.468 nan 8.380 nan 0.000 0.566 237 S N -0.189 115.531 115.700 0.032 0.000 2.626 237 S HA 0.601 5.071 4.470 -0.000 0.000 0.257 237 S C 0.703 175.324 174.600 0.035 0.000 1.288 237 S CA -0.358 57.864 58.200 0.036 0.000 0.980 237 S CB 1.287 64.520 63.200 0.055 0.000 0.975 237 S HN 0.369 nan 8.310 nan 0.000 0.577 238 A N 2.233 125.073 122.820 0.033 0.000 2.492 238 A HA 0.478 4.798 4.320 -0.000 0.000 0.254 238 A C -1.785 175.840 177.584 0.069 0.000 1.091 238 A CA -1.294 50.757 52.037 0.024 0.000 0.768 238 A CB -0.892 18.109 19.000 0.000 0.000 1.028 238 A HN 0.725 nan 8.150 nan 0.000 0.498 239 P HA 0.086 nan 4.420 nan 0.000 0.271 239 P C -0.770 176.653 177.300 0.205 0.000 1.218 239 P CA 0.097 63.252 63.100 0.091 0.000 0.780 239 P CB 0.293 31.970 31.700 -0.039 0.000 0.901 240 Y N 0.589 120.905 120.300 0.026 0.000 2.457 240 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 240 Y C 1.770 177.753 175.900 0.138 0.000 1.240 240 Y CA 0.511 58.674 58.100 0.106 0.000 1.437 240 Y CB -0.146 38.442 38.460 0.213 0.000 1.328 240 Y HN 0.433 nan 8.280 nan 0.000 0.588 241 G N 0.256 109.150 108.800 0.157 0.000 2.476 241 G HA2 0.567 4.527 3.960 -0.000 0.000 0.286 241 G HA3 0.567 4.527 3.960 -0.000 0.000 0.286 241 G C -1.205 173.625 174.900 -0.117 0.000 1.177 241 G CA -0.401 44.712 45.100 0.022 0.000 0.870 241 G HN 0.803 nan 8.290 nan 0.000 0.528 242 A N 1.545 124.206 122.820 -0.265 0.000 2.330 242 A HA 0.886 5.206 4.320 -0.000 0.000 0.327 242 A C -0.129 177.292 177.584 -0.272 0.000 1.155 242 A CA -0.756 50.928 52.037 -0.587 0.000 0.803 242 A CB 1.236 19.841 19.000 -0.658 0.000 1.208 242 A HN 0.540 nan 8.150 nan 0.000 0.477 243 R N 0.833 121.205 120.500 -0.213 0.000 2.548 243 R HA 0.411 4.751 4.340 -0.000 0.000 0.280 243 R C -2.326 174.037 176.300 0.104 0.000 1.061 243 R CA -0.463 55.613 56.100 -0.041 0.000 0.915 243 R CB 1.675 31.963 30.300 -0.020 0.000 1.210 243 R HN 0.769 nan 8.270 nan 0.000 0.442 244 Y N 2.076 122.357 120.300 -0.032 0.000 2.294 244 Y HA 0.166 4.716 4.550 -0.000 0.000 0.329 244 Y C 0.279 176.195 175.900 0.026 0.000 1.135 244 Y CA -0.496 57.616 58.100 0.020 0.000 1.213 244 Y CB 0.976 39.431 38.460 -0.008 0.000 1.141 244 Y HN 0.325 nan 8.280 nan 0.000 0.446 245 V N 3.401 123.127 119.914 -0.315 0.000 2.488 245 V HA 0.078 4.197 4.120 -0.000 0.000 0.246 245 V C 1.749 177.606 176.094 -0.395 0.000 1.046 245 V CA 1.987 64.132 62.300 -0.259 0.000 1.053 245 V CB -0.662 31.067 31.823 -0.157 0.000 0.679 245 V HN 1.227 nan 8.190 nan 0.000 0.458 246 G N -0.064 108.279 108.800 -0.762 0.000 2.176 246 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 246 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 246 G C 0.414 175.203 174.900 -0.184 0.000 0.986 246 G CA 0.286 45.061 45.100 -0.540 0.000 0.643 246 G HN 0.663 nan 8.290 nan 0.000 0.522 247 S N 0.126 115.720 115.700 -0.176 0.000 2.530 247 S HA 0.634 5.104 4.470 -0.000 0.000 0.322 247 S C 1.414 175.940 174.600 -0.122 0.000 1.085 247 S CA 0.344 58.496 58.200 -0.080 0.000 1.096 247 S CB 0.943 64.106 63.200 -0.061 0.000 0.988 247 S HN 0.370 nan 8.310 nan 0.000 0.466 248 M N 4.929 124.482 119.600 -0.078 0.000 2.082 248 M HA -0.104 4.376 4.480 -0.000 0.000 0.258 248 M C 1.321 177.417 176.300 -0.341 0.000 1.069 248 M CA 2.138 57.317 55.300 -0.201 0.000 1.102 248 M CB -0.329 32.224 32.600 -0.079 0.000 1.336 248 M HN 0.681 nan 8.290 nan 0.000 0.404 249 V N 0.623 120.375 119.914 -0.269 0.000 2.332 249 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 249 V C 2.637 178.528 176.094 -0.339 0.000 1.055 249 V CA 1.931 63.986 62.300 -0.407 0.000 1.038 249 V CB -1.609 30.046 31.823 -0.280 0.000 0.651 249 V HN 0.641 nan 8.190 nan 0.000 0.450 250 A N -0.170 122.530 122.820 -0.200 0.000 1.873 250 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 250 A C 2.064 179.574 177.584 -0.123 0.000 1.186 250 A CA 1.826 53.795 52.037 -0.112 0.000 0.616 250 A CB -0.581 18.373 19.000 -0.076 0.000 0.823 250 A HN 0.532 nan 8.150 nan 0.000 0.442 251 D N -0.228 120.041 120.400 -0.219 0.000 2.117 251 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 251 D C 2.085 178.202 176.300 -0.305 0.000 0.987 251 D CA 1.463 55.326 54.000 -0.229 0.000 0.829 251 D CB -0.278 40.355 40.800 -0.279 0.000 0.961 251 D HN 0.217 nan 8.370 nan 0.000 0.460 252 V N 0.655 120.283 119.914 -0.477 0.000 2.358 252 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 252 V C 2.317 178.301 176.094 -0.183 0.000 1.047 252 V CA 1.555 63.626 62.300 -0.382 0.000 1.035 252 V CB -0.517 31.033 31.823 -0.455 0.000 0.658 252 V HN 0.204 nan 8.190 nan 0.000 0.452 253 H N 0.520 119.433 119.070 -0.261 0.000 2.353 253 H HA -0.140 4.416 4.556 0.000 0.000 0.300 253 H C 2.461 177.773 175.328 -0.027 0.000 1.090 253 H CA 2.122 58.126 56.048 -0.074 0.000 1.327 253 H CB -0.094 29.658 29.762 -0.017 0.000 1.383 253 H HN 0.199 nan 8.280 nan 0.000 0.508 254 R N -0.350 120.134 120.500 -0.027 0.000 2.081 254 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 254 R C 1.728 178.042 176.300 0.024 0.000 1.131 254 R CA 1.882 57.993 56.100 0.018 0.000 0.960 254 R CB -0.407 29.965 30.300 0.120 0.000 0.856 254 R HN 0.377 nan 8.270 nan 0.000 0.436 255 T N 2.058 116.618 114.554 0.011 0.000 2.746 255 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 255 T C 1.733 176.434 174.700 0.001 0.000 1.039 255 T CA 1.365 63.494 62.100 0.048 0.000 1.142 255 T CB -0.260 68.644 68.868 0.062 0.000 0.866 255 T HN 0.191 nan 8.240 nan 0.000 0.444 256 L N 1.199 122.379 121.223 -0.072 0.000 2.017 256 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 256 L C 2.402 179.178 176.870 -0.156 0.000 1.073 256 L CA 1.553 56.336 54.840 -0.096 0.000 0.745 256 L CB -0.668 41.332 42.059 -0.100 0.000 0.894 256 L HN 0.070 nan 8.230 nan 0.000 0.432 257 V N -1.299 118.444 119.914 -0.284 0.000 2.323 257 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 257 V C 2.060 177.991 176.094 -0.271 0.000 1.041 257 V CA 1.777 63.863 62.300 -0.356 0.000 1.025 257 V CB -0.690 30.797 31.823 -0.561 0.000 0.656 257 V HN 0.444 nan 8.190 nan 0.000 0.451 258 Y N 0.115 120.365 120.300 -0.083 0.000 2.497 258 Y HA 0.502 5.052 4.550 -0.000 0.000 0.265 258 Y C 1.404 177.282 175.900 -0.037 0.000 1.111 258 Y CA 0.283 58.351 58.100 -0.053 0.000 1.288 258 Y CB -0.003 38.430 38.460 -0.044 0.000 1.082 258 Y HN 0.361 nan 8.280 nan 0.000 0.536 259 G N -0.583 108.289 108.800 0.120 0.000 2.757 259 G HA2 0.344 4.304 3.960 -0.000 0.000 0.638 259 G HA3 0.344 4.304 3.960 -0.000 0.000 0.638 259 G C 0.125 175.094 174.900 0.114 0.000 1.344 259 G CA -0.452 44.701 45.100 0.090 0.000 0.855 259 G HN 1.109 nan 8.290 nan 0.000 0.537 260 G N -1.259 107.620 108.800 0.132 0.000 2.337 260 G HA2 0.435 4.395 3.960 -0.000 0.000 0.197 260 G HA3 0.435 4.395 3.960 -0.000 0.000 0.197 260 G C -0.586 174.453 174.900 0.232 0.000 1.238 260 G CA 0.159 45.381 45.100 0.204 0.000 1.119 260 G HN 2.205 nan 8.290 nan 0.000 0.514 261 I N -0.521 120.218 120.570 0.282 0.000 2.722 261 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 261 I C -1.547 174.733 176.117 0.273 0.000 1.161 261 I CA -1.224 60.222 61.300 0.243 0.000 1.032 261 I CB 1.922 40.060 38.000 0.231 0.000 1.244 261 I HN 0.785 nan 8.210 nan 0.000 0.421 262 F N 7.853 127.838 119.950 0.058 0.000 2.507 262 F HA 0.770 5.296 4.527 -0.000 0.000 0.325 262 F C -1.943 173.848 175.800 -0.015 0.000 1.116 262 F CA -0.590 57.444 58.000 0.057 0.000 0.930 262 F CB 1.391 40.432 39.000 0.068 0.000 1.146 262 F HN 0.170 nan 8.300 nan 0.000 0.447 263 L N 6.639 127.313 121.223 -0.915 0.000 2.401 263 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 263 L C -1.590 174.780 176.870 -0.832 0.000 0.991 263 L CA -0.758 53.611 54.840 -0.784 0.000 0.818 263 L CB 1.927 43.639 42.059 -0.578 0.000 1.321 263 L HN 0.588 nan 8.230 nan 0.000 0.413 264 Y N 3.698 123.685 120.300 -0.522 0.000 2.516 264 Y HA 0.390 4.940 4.550 0.000 0.000 0.329 264 Y C -2.620 173.200 175.900 -0.133 0.000 1.095 264 Y CA -2.274 55.686 58.100 -0.233 0.000 1.213 264 Y CB 0.863 39.282 38.460 -0.067 0.000 1.109 264 Y HN 0.384 nan 8.280 nan 0.000 0.630 265 P HA 0.387 nan 4.420 nan 0.000 0.275 265 P C -0.454 176.921 177.300 0.124 0.000 1.266 265 P CA -0.210 62.901 63.100 0.020 0.000 0.793 265 P CB 1.590 33.239 31.700 -0.085 0.000 1.074 266 A N 1.346 124.224 122.820 0.098 0.000 2.279 266 A HA 0.600 4.920 4.320 -0.000 0.000 0.303 266 A C 0.204 177.852 177.584 0.107 0.000 1.108 266 A CA -0.291 51.806 52.037 0.100 0.000 0.830 266 A CB -0.267 18.785 19.000 0.086 0.000 1.106 266 A HN 0.823 nan 8.150 nan 0.000 0.493 267 N N -0.708 118.043 118.700 0.085 0.000 3.039 267 N HA 0.341 5.081 4.740 -0.000 0.000 0.257 267 N C 0.194 175.733 175.510 0.047 0.000 1.497 267 N CA -0.863 52.233 53.050 0.077 0.000 0.861 267 N CB 0.672 39.208 38.487 0.083 0.000 1.479 267 N HN 0.171 nan 8.380 nan 0.000 0.547 268 K N 0.414 120.835 120.400 0.036 0.000 2.103 268 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 268 K C 0.902 177.509 176.600 0.011 0.000 1.048 268 K CA 1.457 57.757 56.287 0.022 0.000 0.930 268 K CB -0.323 32.187 32.500 0.016 0.000 0.716 268 K HN 0.578 nan 8.250 nan 0.000 0.444 269 K N -0.126 120.274 120.400 -0.001 0.000 2.217 269 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 269 K C 0.339 176.932 176.600 -0.011 0.000 1.051 269 K CA 0.558 56.836 56.287 -0.015 0.000 0.952 269 K CB 0.250 32.726 32.500 -0.040 0.000 0.736 269 K HN -0.126 nan 8.250 nan 0.000 0.453 270 S N 0.967 116.667 115.700 -0.000 0.000 2.204 270 S HA 0.217 4.687 4.470 -0.000 0.000 0.147 270 S C -2.326 172.291 174.600 0.029 0.000 1.711 270 S CA -0.902 57.303 58.200 0.010 0.000 1.274 270 S CB 1.418 64.623 63.200 0.008 0.000 1.257 270 S HN -0.047 nan 8.310 nan 0.000 0.404 271 P HA -0.093 nan 4.420 nan 0.000 0.219 271 P C 0.312 177.635 177.300 0.039 0.000 1.144 271 P CA 1.370 64.492 63.100 0.037 0.000 0.806 271 P CB -0.023 31.695 31.700 0.029 0.000 0.771 272 N N -2.061 116.655 118.700 0.027 0.000 2.177 272 N HA 0.320 5.060 4.740 -0.000 0.000 0.218 272 N C 0.603 176.120 175.510 0.013 0.000 1.182 272 N CA 0.287 53.348 53.050 0.018 0.000 0.882 272 N CB 0.772 39.263 38.487 0.007 0.000 1.052 272 N HN 0.057 nan 8.380 nan 0.000 0.519 273 G N 1.289 110.106 108.800 0.028 0.000 2.698 273 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 273 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 273 G C -0.023 174.861 174.900 -0.027 0.000 1.345 273 G CA -0.307 44.813 45.100 0.033 0.000 0.871 273 G HN 0.178 nan 8.290 nan 0.000 0.540 274 K N -0.894 119.420 120.400 -0.145 0.000 2.424 274 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 274 K C 1.247 177.688 176.600 -0.265 0.000 1.190 274 K CA -0.168 55.988 56.287 -0.218 0.000 0.935 274 K CB 0.374 32.715 32.500 -0.264 0.000 1.087 274 K HN 0.397 nan 8.250 nan 0.000 0.524 275 L N 2.540 123.543 121.223 -0.366 0.000 2.461 275 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 275 L C 0.157 176.949 176.870 -0.129 0.000 1.197 275 L CA -0.328 54.384 54.840 -0.213 0.000 0.836 275 L CB 0.145 42.114 42.059 -0.150 0.000 1.105 275 L HN -0.064 nan 8.230 nan 0.000 0.477 276 R N 1.206 121.631 120.500 -0.124 0.000 2.357 276 R HA 0.153 4.493 4.340 -0.000 0.000 0.296 276 R C 0.615 176.742 176.300 -0.289 0.000 1.052 276 R CA -0.525 55.430 56.100 -0.242 0.000 0.988 276 R CB 0.690 30.740 30.300 -0.417 0.000 1.025 276 R HN 0.454 nan 8.270 nan 0.000 0.469 277 L N 3.232 124.309 121.223 -0.243 0.000 2.027 277 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 277 L C 1.327 178.086 176.870 -0.185 0.000 1.074 277 L CA 1.790 56.532 54.840 -0.163 0.000 0.745 277 L CB -0.330 41.669 42.059 -0.100 0.000 0.898 277 L HN 0.634 nan 8.230 nan 0.000 0.433 278 L N -0.778 120.263 121.223 -0.302 0.000 2.017 278 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 278 L C 2.129 178.961 176.870 -0.064 0.000 1.073 278 L CA 1.952 56.690 54.840 -0.171 0.000 0.745 278 L CB -1.086 40.888 42.059 -0.142 0.000 0.894 278 L HN 0.546 nan 8.230 nan 0.000 0.432 279 Y N -2.903 117.441 120.300 0.072 0.000 2.557 279 Y HA 0.389 4.940 4.550 0.000 0.000 0.247 279 Y C 1.514 177.455 175.900 0.068 0.000 1.164 279 Y CA -0.610 57.538 58.100 0.081 0.000 1.218 279 Y CB -0.268 38.228 38.460 0.059 0.000 1.210 279 Y HN 0.079 nan 8.280 nan 0.000 0.529 280 E N -0.534 119.679 120.200 0.022 0.000 2.905 280 E HA 0.068 4.418 4.350 -0.000 0.000 0.197 280 E C 1.382 177.993 176.600 0.019 0.000 1.016 280 E CA 0.719 57.152 56.400 0.055 0.000 1.307 280 E CB -0.255 29.474 29.700 0.048 0.000 1.255 280 E HN 0.313 nan 8.360 nan 0.000 0.527 281 C N 1.544 120.837 119.300 -0.012 0.000 2.473 281 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 281 C C 2.469 177.482 174.990 0.039 0.000 1.250 281 C CA 0.974 60.003 59.018 0.018 0.000 1.713 281 C CB -1.249 26.490 27.740 -0.001 0.000 2.066 281 C HN 0.464 nan 8.230 nan 0.000 0.474 282 N N 1.030 119.753 118.700 0.037 0.000 2.043 282 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 282 N C -1.031 174.529 175.510 0.082 0.000 1.037 282 N CA 1.527 54.623 53.050 0.077 0.000 0.851 282 N CB -0.789 37.762 38.487 0.108 0.000 1.027 282 N HN 0.415 nan 8.380 nan 0.000 0.422 283 P HA -0.145 nan 4.420 nan 0.000 0.215 283 P C 1.164 178.510 177.300 0.077 0.000 1.157 283 P CA 1.269 64.377 63.100 0.014 0.000 0.868 283 P CB 0.093 31.778 31.700 -0.026 0.000 0.788 284 M N -1.311 118.325 119.600 0.060 0.000 2.229 284 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 284 M C 2.084 178.432 176.300 0.079 0.000 1.063 284 M CA 1.508 56.842 55.300 0.056 0.000 1.114 284 M CB -1.932 30.662 32.600 -0.011 0.000 1.387 284 M HN -0.110 nan 8.290 nan 0.000 0.420 285 A N -0.995 121.879 122.820 0.090 0.000 1.930 285 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 285 A C 2.149 179.793 177.584 0.100 0.000 1.175 285 A CA 1.127 53.215 52.037 0.086 0.000 0.627 285 A CB -1.012 18.039 19.000 0.085 0.000 0.815 285 A HN 0.476 nan 8.150 nan 0.000 0.443 286 Y N 0.536 120.840 120.300 0.006 0.000 2.200 286 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 286 Y C 2.326 178.224 175.900 -0.002 0.000 1.137 286 Y CA 1.912 60.010 58.100 -0.004 0.000 1.163 286 Y CB -0.203 38.238 38.460 -0.032 0.000 0.988 286 Y HN 0.071 nan 8.280 nan 0.000 0.518 287 V N 0.051 120.027 119.914 0.103 0.000 2.343 287 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 287 V C 2.412 178.493 176.094 -0.023 0.000 1.051 287 V CA 1.885 64.208 62.300 0.037 0.000 1.036 287 V CB -0.614 31.291 31.823 0.137 0.000 0.654 287 V HN 0.424 nan 8.190 nan 0.000 0.451 288 M N -0.451 119.151 119.600 0.005 0.000 2.067 288 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 288 M C 2.252 178.526 176.300 -0.043 0.000 1.069 288 M CA 1.753 57.050 55.300 -0.004 0.000 1.117 288 M CB -1.119 31.495 32.600 0.022 0.000 1.334 288 M HN 0.439 nan 8.290 nan 0.000 0.407 289 E N -0.271 119.885 120.200 -0.073 0.000 2.077 289 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 289 E C 1.929 178.446 176.600 -0.138 0.000 0.989 289 E CA 0.966 57.310 56.400 -0.094 0.000 0.800 289 E CB -0.106 29.534 29.700 -0.099 0.000 0.746 289 E HN 0.199 nan 8.360 nan 0.000 0.452 290 K N 0.461 120.724 120.400 -0.229 0.000 2.283 290 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 290 K C 1.380 177.914 176.600 -0.111 0.000 1.048 290 K CA 0.818 56.977 56.287 -0.214 0.000 0.948 290 K CB -0.090 32.221 32.500 -0.315 0.000 0.742 290 K HN 0.083 nan 8.250 nan 0.000 0.458 291 A N -0.966 121.804 122.820 -0.084 0.000 2.345 291 A HA 0.405 4.725 4.320 -0.000 0.000 0.225 291 A C 1.115 178.677 177.584 -0.036 0.000 1.243 291 A CA 0.571 52.578 52.037 -0.051 0.000 0.875 291 A CB -0.226 18.751 19.000 -0.038 0.000 0.929 291 A HN 0.276 nan 8.150 nan 0.000 0.502 292 G N -1.768 107.009 108.800 -0.039 0.000 2.132 292 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.234 292 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.234 292 G C 0.663 175.558 174.900 -0.008 0.000 0.989 292 G CA 0.342 45.429 45.100 -0.022 0.000 0.676 292 G HN 1.317 nan 8.290 nan 0.000 0.522 293 G N -1.238 107.557 108.800 -0.009 0.000 2.642 293 G HA2 0.812 4.772 3.960 -0.000 0.000 0.291 293 G HA3 0.812 4.772 3.960 -0.000 0.000 0.291 293 G C -0.169 174.737 174.900 0.010 0.000 1.345 293 G CA -0.817 44.289 45.100 0.009 0.000 1.043 293 G HN 0.395 nan 8.290 nan 0.000 0.528 294 M N -0.730 118.884 119.600 0.023 0.000 2.619 294 M HA 0.628 5.108 4.480 -0.000 0.000 0.297 294 M C -0.911 175.405 176.300 0.027 0.000 1.229 294 M CA -0.849 54.464 55.300 0.022 0.000 0.860 294 M CB 2.894 35.509 32.600 0.026 0.000 1.741 294 M HN 0.635 nan 8.290 nan 0.000 0.462 295 A N 1.368 124.202 122.820 0.023 0.000 2.530 295 A HA 0.662 4.982 4.320 -0.000 0.000 0.279 295 A C -0.919 176.672 177.584 0.011 0.000 1.109 295 A CA -0.527 51.525 52.037 0.026 0.000 0.763 295 A CB 1.463 20.488 19.000 0.042 0.000 1.257 295 A HN 0.723 nan 8.150 nan 0.000 0.424 296 T N 0.154 114.701 114.554 -0.011 0.000 2.924 296 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 296 T C 1.202 175.868 174.700 -0.058 0.000 1.045 296 T CA 0.475 62.558 62.100 -0.029 0.000 1.015 296 T CB 1.479 70.328 68.868 -0.032 0.000 1.103 296 T HN 1.150 nan 8.240 nan 0.000 0.496 297 T N -0.530 113.983 114.554 -0.069 0.000 3.060 297 T HA 0.436 4.785 4.350 -0.000 0.000 0.249 297 T C 1.554 176.154 174.700 -0.166 0.000 1.079 297 T CA 0.989 63.042 62.100 -0.078 0.000 1.013 297 T CB -0.005 68.837 68.868 -0.042 0.000 0.975 297 T HN 1.388 nan 8.240 nan 0.000 0.518 298 G N 1.673 110.318 108.800 -0.259 0.000 2.424 298 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.207 298 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.207 298 G C 0.992 175.545 174.900 -0.580 0.000 1.061 298 G CA 0.226 44.899 45.100 -0.712 0.000 0.657 298 G HN 0.479 nan 8.290 nan 0.000 0.508 299 K N 1.016 121.291 120.400 -0.208 0.000 2.276 299 K HA 0.280 4.600 4.320 -0.000 0.000 0.198 299 K C 0.881 177.476 176.600 -0.009 0.000 1.052 299 K CA 1.222 57.501 56.287 -0.013 0.000 0.984 299 K CB 0.394 32.927 32.500 0.055 0.000 0.836 299 K HN 0.750 nan 8.250 nan 0.000 0.490 300 E N -0.714 119.468 120.200 -0.029 0.000 2.439 300 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 300 E C -1.633 174.961 176.600 -0.010 0.000 1.077 300 E CA -1.068 55.327 56.400 -0.008 0.000 0.849 300 E CB 0.954 30.658 29.700 0.008 0.000 1.408 300 E HN -0.063 nan 8.360 nan 0.000 0.457 301 A N 1.215 124.038 122.820 0.005 0.000 2.488 301 A HA 0.273 4.593 4.320 -0.000 0.000 0.249 301 A C 1.210 178.807 177.584 0.021 0.000 1.083 301 A CA -0.257 51.788 52.037 0.013 0.000 0.768 301 A CB 0.416 19.430 19.000 0.023 0.000 1.017 301 A HN 0.511 nan 8.150 nan 0.000 0.496 302 V N 3.486 123.413 119.914 0.022 0.000 2.317 302 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 302 V C 2.350 178.473 176.094 0.048 0.000 1.065 302 V CA 2.489 64.807 62.300 0.030 0.000 1.049 302 V CB -0.938 30.907 31.823 0.037 0.000 0.651 302 V HN 0.844 nan 8.190 nan 0.000 0.450 303 L N -0.325 120.939 121.223 0.067 0.000 2.353 303 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 303 L C 1.794 178.713 176.870 0.081 0.000 1.133 303 L CA 1.054 55.952 54.840 0.096 0.000 0.798 303 L CB -0.510 41.623 42.059 0.122 0.000 0.922 303 L HN 0.380 nan 8.230 nan 0.000 0.445 304 D N -0.816 119.617 120.400 0.055 0.000 2.360 304 D HA 0.068 4.708 4.640 -0.000 0.000 0.210 304 D C 0.610 176.928 176.300 0.031 0.000 1.047 304 D CA 0.241 54.268 54.000 0.044 0.000 0.854 304 D CB 0.577 41.398 40.800 0.035 0.000 0.936 304 D HN 0.004 nan 8.370 nan 0.000 0.514 305 V N 2.268 122.199 119.914 0.027 0.000 2.529 305 V HA 0.010 4.130 4.120 -0.000 0.000 0.292 305 V C 0.766 176.864 176.094 0.007 0.000 1.028 305 V CA 0.080 62.388 62.300 0.014 0.000 1.074 305 V CB 0.969 32.796 31.823 0.008 0.000 0.958 305 V HN -0.009 nan 8.190 nan 0.000 0.481 306 I N 8.495 129.065 120.570 -0.001 0.000 2.297 306 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 306 I C -1.709 174.393 176.117 -0.024 0.000 1.033 306 I CA -1.673 59.618 61.300 -0.014 0.000 1.253 306 I CB 1.528 39.522 38.000 -0.011 0.000 1.396 306 I HN 0.506 nan 8.210 nan 0.000 0.476 307 P HA 0.112 nan 4.420 nan 0.000 0.271 307 P C 0.281 177.555 177.300 -0.044 0.000 1.218 307 P CA -0.094 62.978 63.100 -0.046 0.000 0.780 307 P CB 1.218 32.878 31.700 -0.067 0.000 0.901 308 T N -2.971 111.562 114.554 -0.035 0.000 2.975 308 T HA 0.188 4.537 4.350 -0.000 0.000 0.261 308 T C -0.058 174.627 174.700 -0.026 0.000 0.984 308 T CA -0.068 62.015 62.100 -0.027 0.000 0.911 308 T CB -0.062 68.797 68.868 -0.015 0.000 1.127 308 T HN 0.475 nan 8.240 nan 0.000 0.514 309 D N 0.995 121.375 120.400 -0.032 0.000 2.936 309 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 309 D C 1.193 177.455 176.300 -0.064 0.000 1.248 309 D CA -0.955 53.028 54.000 -0.029 0.000 0.903 309 D CB 1.345 42.145 40.800 0.002 0.000 1.544 309 D HN 0.226 nan 8.370 nan 0.000 0.543 310 I N 0.862 121.364 120.570 -0.114 0.000 2.530 310 I HA -0.109 4.061 4.170 -0.000 0.000 0.257 310 I C 0.241 176.219 176.117 -0.232 0.000 1.179 310 I CA 1.077 62.258 61.300 -0.198 0.000 1.440 310 I CB -0.176 37.653 38.000 -0.285 0.000 1.087 310 I HN 0.343 nan 8.210 nan 0.000 0.440 311 H N 2.178 121.265 119.070 0.028 0.000 2.528 311 H HA 0.243 4.799 4.556 -0.000 0.000 0.282 311 H C 0.287 175.591 175.328 -0.039 0.000 1.097 311 H CA -0.345 55.723 56.048 0.033 0.000 1.121 311 H CB -0.084 29.727 29.762 0.082 0.000 1.590 311 H HN 0.630 nan 8.280 nan 0.000 0.553 312 Q N 1.191 121.002 119.800 0.018 0.000 2.392 312 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 312 Q C -0.376 175.597 176.000 -0.045 0.000 1.003 312 Q CA -0.190 55.609 55.803 -0.006 0.000 0.888 312 Q CB 1.288 30.014 28.738 -0.020 0.000 1.260 312 Q HN 0.193 nan 8.270 nan 0.000 0.435 313 R N 0.876 121.357 120.500 -0.032 0.000 2.543 313 R HA 0.743 5.083 4.340 -0.000 0.000 0.268 313 R C -0.885 175.388 176.300 -0.046 0.000 1.067 313 R CA -0.123 55.946 56.100 -0.052 0.000 1.142 313 R CB 1.289 31.565 30.300 -0.039 0.000 1.110 313 R HN 0.784 nan 8.270 nan 0.000 0.549 314 A N 1.685 124.475 122.820 -0.051 0.000 2.513 314 A HA 0.466 4.786 4.320 -0.000 0.000 0.296 314 A C -2.688 174.885 177.584 -0.018 0.000 1.052 314 A CA -1.628 50.391 52.037 -0.030 0.000 0.714 314 A CB 1.539 20.520 19.000 -0.033 0.000 1.279 314 A HN 0.484 nan 8.150 nan 0.000 0.397 315 P HA 0.432 nan 4.420 nan 0.000 0.274 315 P C -0.667 176.633 177.300 -0.000 0.000 1.231 315 P CA -0.139 62.971 63.100 0.015 0.000 0.790 315 P CB 1.736 33.448 31.700 0.019 0.000 0.951 316 V N 3.676 123.592 119.914 0.004 0.000 2.817 316 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 316 V C -1.365 174.676 176.094 -0.089 0.000 1.151 316 V CA -0.689 61.608 62.300 -0.004 0.000 0.929 316 V CB 1.878 33.752 31.823 0.085 0.000 1.030 316 V HN 0.260 nan 8.190 nan 0.000 0.427 317 I N 7.789 128.277 120.570 -0.137 0.000 2.468 317 I HA 0.700 4.870 4.170 -0.000 0.000 0.285 317 I C -0.620 175.444 176.117 -0.088 0.000 1.039 317 I CA -0.219 60.923 61.300 -0.263 0.000 1.074 317 I CB 1.655 39.304 38.000 -0.585 0.000 1.228 317 I HN 0.628 nan 8.210 nan 0.000 0.436 318 L N 3.983 125.219 121.223 0.022 0.000 2.403 318 L HA 1.184 5.524 4.340 -0.000 0.000 0.253 318 L C 0.096 177.031 176.870 0.108 0.000 1.045 318 L CA -0.423 54.463 54.840 0.077 0.000 0.845 318 L CB 1.559 43.690 42.059 0.119 0.000 1.447 318 L HN 0.789 nan 8.230 nan 0.000 0.411 319 G N -0.810 108.043 108.800 0.088 0.000 2.270 319 G HA2 0.134 4.094 3.960 -0.000 0.000 0.268 319 G HA3 0.134 4.094 3.960 -0.000 0.000 0.268 319 G C -1.074 173.874 174.900 0.080 0.000 1.312 319 G CA -0.435 44.723 45.100 0.097 0.000 1.050 319 G HN 0.878 nan 8.290 nan 0.000 0.474 320 S N 3.264 119.021 115.700 0.096 0.000 2.563 320 S HA 0.288 4.758 4.470 -0.000 0.000 0.294 320 S C -0.465 174.186 174.600 0.085 0.000 1.279 320 S CA 0.222 58.474 58.200 0.087 0.000 1.069 320 S CB 1.475 64.739 63.200 0.106 0.000 0.828 320 S HN 0.599 nan 8.310 nan 0.000 0.497 321 P HA -0.198 nan 4.420 nan 0.000 0.214 321 P C 0.728 178.073 177.300 0.075 0.000 1.163 321 P CA 1.371 64.506 63.100 0.058 0.000 0.889 321 P CB 0.072 31.797 31.700 0.042 0.000 0.790 322 D N -0.295 120.156 120.400 0.085 0.000 2.149 322 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 322 D C 1.731 178.114 176.300 0.139 0.000 0.990 322 D CA 1.077 55.138 54.000 0.101 0.000 0.839 322 D CB -0.706 40.157 40.800 0.105 0.000 0.948 322 D HN 0.197 nan 8.370 nan 0.000 0.460 323 D N -0.333 120.168 120.400 0.167 0.000 2.123 323 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 323 D C 2.276 178.670 176.300 0.156 0.000 0.976 323 D CA 0.374 54.509 54.000 0.225 0.000 0.831 323 D CB -0.052 40.914 40.800 0.278 0.000 0.974 323 D HN 0.087 nan 8.370 nan 0.000 0.469 324 V N 1.175 121.149 119.914 0.100 0.000 2.379 324 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 324 V C 2.466 178.608 176.094 0.079 0.000 1.044 324 V CA 0.835 63.172 62.300 0.062 0.000 1.036 324 V CB -0.276 31.573 31.823 0.044 0.000 0.664 324 V HN 0.136 nan 8.190 nan 0.000 0.453 325 L N 0.178 121.444 121.223 0.072 0.000 2.042 325 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 325 L C 2.482 179.385 176.870 0.055 0.000 1.076 325 L CA 2.016 56.889 54.840 0.056 0.000 0.749 325 L CB -1.179 40.912 42.059 0.054 0.000 0.893 325 L HN 0.477 nan 8.230 nan 0.000 0.432 326 E N -1.334 118.923 120.200 0.095 0.000 2.077 326 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 326 E C 2.262 178.905 176.600 0.072 0.000 0.989 326 E CA 1.123 57.599 56.400 0.127 0.000 0.800 326 E CB -0.189 29.653 29.700 0.237 0.000 0.746 326 E HN 0.372 nan 8.360 nan 0.000 0.452 327 F N 1.202 121.027 119.950 -0.207 0.000 2.102 327 F HA -0.149 4.378 4.527 0.000 0.000 0.298 327 F C 1.882 177.588 175.800 -0.157 0.000 1.105 327 F CA 1.299 59.004 58.000 -0.493 0.000 1.239 327 F CB -0.291 38.238 39.000 -0.785 0.000 0.991 327 F HN -0.012 nan 8.300 nan 0.000 0.474 328 L N 0.369 121.465 121.223 -0.211 0.000 2.127 328 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 328 L C 2.559 179.358 176.870 -0.120 0.000 1.089 328 L CA 1.796 56.531 54.840 -0.174 0.000 0.757 328 L CB -0.733 41.308 42.059 -0.029 0.000 0.899 328 L HN 0.194 nan 8.230 nan 0.000 0.434 329 K N 0.151 120.498 120.400 -0.088 0.000 2.026 329 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 329 K C 1.976 178.534 176.600 -0.070 0.000 1.048 329 K CA 1.522 57.781 56.287 -0.046 0.000 0.929 329 K CB -0.028 32.468 32.500 -0.007 0.000 0.713 329 K HN 0.055 nan 8.250 nan 0.000 0.439 330 V N 0.668 120.518 119.914 -0.107 0.000 2.343 330 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 330 V C 2.115 178.157 176.094 -0.087 0.000 1.051 330 V CA 1.844 64.104 62.300 -0.066 0.000 1.036 330 V CB -0.681 31.130 31.823 -0.020 0.000 0.654 330 V HN 0.382 nan 8.190 nan 0.000 0.451 331 Y N 1.566 121.596 120.300 -0.450 0.000 2.128 331 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 331 Y C 2.617 178.430 175.900 -0.144 0.000 1.154 331 Y CA 2.320 60.193 58.100 -0.378 0.000 1.149 331 Y CB -0.165 37.954 38.460 -0.569 0.000 0.976 331 Y HN 0.350 nan 8.280 nan 0.000 0.505 332 E N 1.029 121.208 120.200 -0.036 0.000 2.110 332 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 332 E C 2.136 178.667 176.600 -0.115 0.000 0.988 332 E CA 1.840 58.208 56.400 -0.054 0.000 0.804 332 E CB -0.436 29.260 29.700 -0.007 0.000 0.745 332 E HN 0.520 nan 8.360 nan 0.000 0.458 333 K N -0.759 119.569 120.400 -0.121 0.000 2.147 333 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 333 K C 1.331 177.758 176.600 -0.288 0.000 1.049 333 K CA 1.427 57.604 56.287 -0.184 0.000 0.936 333 K CB -0.197 32.187 32.500 -0.193 0.000 0.722 333 K HN 0.328 nan 8.250 nan 0.000 0.446 334 H N -0.036 118.907 119.070 -0.211 0.000 2.551 334 H HA 0.203 4.759 4.556 -0.000 0.000 0.271 334 H C 0.172 175.339 175.328 -0.268 0.000 0.984 334 H CA -0.085 55.830 56.048 -0.222 0.000 1.164 334 H CB 0.644 30.259 29.762 -0.245 0.000 1.437 334 H HN 0.089 nan 8.280 nan 0.000 0.550 335 S N 0.000 115.580 115.700 -0.201 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 335 S CB 0.000 63.071 63.200 -0.215 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517