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 2wbb_1_F DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN 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 KVYEKHSA 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 0.000 176.322 176.300 0.037 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.819 40.800 0.033 0.000 0.688 10 V N 1.914 121.851 119.914 0.039 0.000 2.872 10 V HA 0.373 4.494 4.120 0.000 0.000 0.307 10 V C -0.197 175.942 176.094 0.076 0.000 1.072 10 V CA 0.477 62.806 62.300 0.049 0.000 1.148 10 V CB 0.970 32.819 31.823 0.043 0.000 0.954 10 V HN 0.566 nan 8.190 nan 0.000 0.490 11 N N 1.624 120.385 118.700 0.102 0.000 2.329 11 N HA 0.604 5.344 4.740 0.000 0.000 0.282 11 N C -0.856 174.778 175.510 0.206 0.000 1.198 11 N CA -0.096 53.051 53.050 0.161 0.000 0.790 11 N CB 2.584 41.200 38.487 0.216 0.000 1.579 11 N HN 0.859 nan 8.380 nan 0.000 0.475 12 T N -0.960 113.730 114.554 0.227 0.000 2.942 12 T HA 0.353 4.703 4.350 0.000 0.000 0.289 12 T C 1.201 176.028 174.700 0.212 0.000 1.044 12 T CA -0.667 61.569 62.100 0.227 0.000 1.023 12 T CB 1.343 70.292 68.868 0.135 0.000 1.123 12 T HN 0.235 nan 8.240 nan 0.000 0.512 13 L N 1.364 122.594 121.223 0.012 0.000 1.989 13 L HA -0.022 4.318 4.340 0.000 0.000 0.211 13 L C 2.554 179.324 176.870 -0.167 0.000 1.071 13 L CA 2.346 56.881 54.840 -0.508 0.000 0.749 13 L CB -1.623 39.961 42.059 -0.792 0.000 0.890 13 L HN 0.963 nan 8.230 nan 0.000 0.431 14 T N -0.252 114.263 114.554 -0.065 0.000 2.708 14 T HA -0.210 4.140 4.350 0.000 0.000 0.266 14 T C 2.029 176.741 174.700 0.019 0.000 1.037 14 T CA 1.599 63.680 62.100 -0.032 0.000 1.146 14 T CB -0.280 68.579 68.868 -0.016 0.000 0.865 14 T HN 0.330 nan 8.240 nan 0.000 0.435 15 R N -0.143 120.393 120.500 0.060 0.000 2.081 15 R HA -0.083 4.257 4.340 0.000 0.000 0.235 15 R C 2.290 178.655 176.300 0.107 0.000 1.131 15 R CA 1.405 57.550 56.100 0.074 0.000 0.960 15 R CB -0.534 29.820 30.300 0.089 0.000 0.856 15 R HN 0.438 nan 8.270 nan 0.000 0.436 16 F N 0.905 120.880 119.950 0.042 0.000 2.095 16 F HA -0.243 4.284 4.527 0.000 0.000 0.298 16 F C 1.986 177.803 175.800 0.029 0.000 1.104 16 F CA 1.681 59.729 58.000 0.080 0.000 1.232 16 F CB -0.330 38.801 39.000 0.220 0.000 0.987 16 F HN -0.193 nan 8.300 nan 0.000 0.475 17 V N 0.704 120.691 119.914 0.122 0.000 2.358 17 V HA -0.343 3.777 4.120 0.000 0.000 0.246 17 V C 2.470 178.509 176.094 -0.092 0.000 1.047 17 V CA 2.196 64.492 62.300 -0.007 0.000 1.035 17 V CB -0.606 31.223 31.823 0.010 0.000 0.658 17 V HN 0.415 nan 8.190 nan 0.000 0.452 18 M N -0.467 119.100 119.600 -0.055 0.000 2.080 18 M HA -0.230 4.250 4.480 0.000 0.000 0.260 18 M C 2.305 178.557 176.300 -0.080 0.000 1.068 18 M CA 2.067 57.335 55.300 -0.054 0.000 1.109 18 M CB -0.404 32.179 32.600 -0.027 0.000 1.342 18 M HN 0.290 nan 8.290 nan 0.000 0.405 19 E N 0.396 120.530 120.200 -0.110 0.000 2.150 19 E HA -0.150 4.200 4.350 0.000 0.000 0.193 19 E C 1.773 178.269 176.600 -0.172 0.000 0.985 19 E CA 1.199 57.524 56.400 -0.124 0.000 0.814 19 E CB -0.008 29.625 29.700 -0.112 0.000 0.752 19 E HN 0.343 nan 8.360 nan 0.000 0.466 20 E N -0.569 119.466 120.200 -0.274 0.000 2.107 20 E HA -0.060 4.290 4.350 0.000 0.000 0.191 20 E C 2.056 178.579 176.600 -0.129 0.000 0.982 20 E CA 1.031 57.281 56.400 -0.251 0.000 0.809 20 E CB -0.573 28.905 29.700 -0.370 0.000 0.756 20 E HN 0.395 nan 8.360 nan 0.000 0.459 21 G N 1.498 110.235 108.800 -0.105 0.000 2.418 21 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 21 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 21 G C 1.722 176.597 174.900 -0.041 0.000 1.158 21 G CA 0.527 45.594 45.100 -0.054 0.000 0.771 21 G HN 0.177 nan 8.290 nan 0.000 0.545 22 R N 0.166 120.636 120.500 -0.050 0.000 2.090 22 R HA 0.059 4.399 4.340 0.000 0.000 0.228 22 R C 2.611 178.890 176.300 -0.035 0.000 1.110 22 R CA 1.010 57.088 56.100 -0.037 0.000 0.973 22 R CB -0.187 30.091 30.300 -0.037 0.000 0.869 22 R HN 0.280 nan 8.270 nan 0.000 0.440 23 K N 0.414 120.784 120.400 -0.049 0.000 2.063 23 K HA -0.102 4.218 4.320 0.000 0.000 0.208 23 K C 2.014 178.598 176.600 -0.027 0.000 1.048 23 K CA 1.528 57.791 56.287 -0.041 0.000 0.928 23 K CB -0.086 32.379 32.500 -0.057 0.000 0.713 23 K HN 0.133 nan 8.250 nan 0.000 0.442 24 A N 0.687 123.492 122.820 -0.025 0.000 2.119 24 A HA -0.043 4.277 4.320 0.000 0.000 0.216 24 A C 0.470 178.054 177.584 -0.001 0.000 1.152 24 A CA 0.514 52.546 52.037 -0.008 0.000 0.708 24 A CB -0.180 18.819 19.000 -0.002 0.000 0.805 24 A HN 0.364 nan 8.150 nan 0.000 0.460 25 R N -1.622 118.874 120.500 -0.006 0.000 3.651 25 R HA -0.155 4.185 4.340 0.000 0.000 0.292 25 R C 0.725 177.029 176.300 0.007 0.000 1.161 25 R CA 0.154 56.253 56.100 -0.001 0.000 0.787 25 R CB -2.487 27.812 30.300 -0.001 0.000 1.249 25 R HN 0.628 nan 8.270 nan 0.000 0.476 26 G N -0.195 108.613 108.800 0.014 0.000 2.621 26 G HA2 0.212 4.172 3.960 0.000 0.000 0.271 26 G HA3 0.212 4.172 3.960 0.000 0.000 0.271 26 G C 1.129 176.045 174.900 0.026 0.000 1.236 26 G CA 0.182 45.299 45.100 0.029 0.000 0.958 26 G HN 0.259 nan 8.290 nan 0.000 0.512 27 T N -3.748 110.829 114.554 0.039 0.000 3.148 27 T HA 0.329 4.679 4.350 0.000 0.000 0.253 27 T C 1.748 176.468 174.700 0.033 0.000 1.134 27 T CA 1.014 63.132 62.100 0.031 0.000 1.051 27 T CB 0.004 68.892 68.868 0.032 0.000 0.959 27 T HN 2.124 nan 8.240 nan 0.000 0.525 28 G N 0.945 109.769 108.800 0.039 0.000 2.194 28 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 28 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 28 G C 0.604 175.532 174.900 0.047 0.000 0.987 28 G CA 0.463 45.579 45.100 0.027 0.000 0.635 28 G HN 0.550 nan 8.290 nan 0.000 0.520 29 E N -0.515 119.745 120.200 0.101 0.000 2.072 29 E HA 0.014 4.364 4.350 0.000 0.000 0.191 29 E C 2.496 179.179 176.600 0.138 0.000 0.985 29 E CA 1.280 57.778 56.400 0.162 0.000 0.801 29 E CB -0.091 29.758 29.700 0.249 0.000 0.750 29 E HN 0.484 nan 8.360 nan 0.000 0.452 30 L N 0.742 122.016 121.223 0.085 0.000 2.046 30 L HA -0.146 4.194 4.340 0.000 0.000 0.208 30 L C 2.229 179.008 176.870 -0.150 0.000 1.077 30 L CA 1.910 56.614 54.840 -0.227 0.000 0.747 30 L CB -0.764 41.145 42.059 -0.251 0.000 0.896 30 L HN 0.080 nan 8.230 nan 0.000 0.432 31 T N -0.772 113.741 114.554 -0.069 0.000 2.720 31 T HA -0.241 4.109 4.350 0.000 0.000 0.268 31 T C 1.837 176.499 174.700 -0.064 0.000 1.037 31 T CA 1.817 63.878 62.100 -0.065 0.000 1.144 31 T CB -0.179 68.665 68.868 -0.039 0.000 0.864 31 T HN 0.472 nan 8.240 nan 0.000 0.444 32 Q N -0.004 119.777 119.800 -0.031 0.000 2.084 32 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 32 Q C 2.340 178.313 176.000 -0.045 0.000 0.978 32 Q CA 0.868 56.661 55.803 -0.017 0.000 0.844 32 Q CB -0.287 28.470 28.738 0.032 0.000 0.898 32 Q HN 0.296 nan 8.270 nan 0.000 0.426 33 L N 0.816 121.998 121.223 -0.069 0.000 2.012 33 L HA -0.172 4.168 4.340 0.000 0.000 0.210 33 L C 1.856 178.612 176.870 -0.191 0.000 1.073 33 L CA 1.780 56.547 54.840 -0.121 0.000 0.748 33 L CB -0.974 40.974 42.059 -0.184 0.000 0.891 33 L HN 0.283 nan 8.230 nan 0.000 0.431 34 L N -0.224 120.875 121.223 -0.207 0.000 2.109 34 L HA -0.172 4.168 4.340 0.000 0.000 0.207 34 L C 2.301 179.032 176.870 -0.233 0.000 1.086 34 L CA 1.360 56.044 54.840 -0.260 0.000 0.760 34 L CB -0.499 41.428 42.059 -0.221 0.000 0.910 34 L HN 0.421 nan 8.230 nan 0.000 0.437 35 N N -0.476 118.130 118.700 -0.156 0.000 2.188 35 N HA -0.163 4.577 4.740 0.000 0.000 0.184 35 N C 1.839 177.283 175.510 -0.111 0.000 1.018 35 N CA 1.416 54.396 53.050 -0.117 0.000 0.858 35 N CB 0.133 38.578 38.487 -0.070 0.000 0.989 35 N HN 0.062 nan 8.380 nan 0.000 0.426 36 S N -0.074 115.557 115.700 -0.116 0.000 2.383 36 S HA -0.053 4.417 4.470 0.000 0.000 0.227 36 S C 1.608 176.111 174.600 -0.161 0.000 1.026 36 S CA 0.580 58.714 58.200 -0.109 0.000 0.981 36 S CB -0.375 62.771 63.200 -0.090 0.000 0.818 36 S HN 0.337 nan 8.310 nan 0.000 0.472 37 L N 1.868 122.944 121.223 -0.244 0.000 2.056 37 L HA -0.053 4.287 4.340 0.000 0.000 0.207 37 L C 2.520 179.223 176.870 -0.279 0.000 1.078 37 L CA 1.753 56.389 54.840 -0.341 0.000 0.749 37 L CB -1.225 40.505 42.059 -0.550 0.000 0.901 37 L HN 0.564 nan 8.230 nan 0.000 0.433 38 C N -1.680 117.466 119.300 -0.256 0.000 2.446 38 C HA -0.072 4.389 4.460 0.000 0.000 0.279 38 C C 2.512 177.530 174.990 0.047 0.000 1.366 38 C CA 1.024 59.946 59.018 -0.161 0.000 1.763 38 C CB -1.308 26.270 27.740 -0.270 0.000 1.929 38 C HN 0.601 nan 8.230 nan 0.000 0.509 39 T N 1.558 116.103 114.554 -0.015 0.000 2.737 39 T HA -0.017 4.333 4.350 0.000 0.000 0.265 39 T C 2.333 177.032 174.700 -0.002 0.000 1.038 39 T CA 1.991 64.095 62.100 0.005 0.000 1.144 39 T CB -0.625 68.229 68.868 -0.023 0.000 0.866 39 T HN 0.757 nan 8.240 nan 0.000 0.434 40 A N 1.000 123.791 122.820 -0.047 0.000 1.908 40 A HA -0.081 4.239 4.320 0.000 0.000 0.218 40 A C 2.584 180.170 177.584 0.003 0.000 1.181 40 A CA 1.467 53.471 52.037 -0.054 0.000 0.627 40 A CB -1.141 17.784 19.000 -0.124 0.000 0.818 40 A HN 0.345 nan 8.150 nan 0.000 0.445 41 V N 0.110 120.052 119.914 0.047 0.000 2.392 41 V HA -0.295 3.825 4.120 0.000 0.000 0.249 41 V C 2.484 178.727 176.094 0.248 0.000 1.059 41 V CA 2.448 64.868 62.300 0.200 0.000 1.051 41 V CB -0.617 31.331 31.823 0.208 0.000 0.658 41 V HN 0.570 nan 8.190 nan 0.000 0.455 42 K N -0.038 120.477 120.400 0.191 0.000 2.062 42 K HA -0.042 4.279 4.320 0.000 0.000 0.205 42 K C 2.314 178.915 176.600 0.001 0.000 1.051 42 K CA 1.296 57.632 56.287 0.082 0.000 0.941 42 K CB -0.375 32.142 32.500 0.028 0.000 0.719 42 K HN 0.462 nan 8.250 nan 0.000 0.440 43 A N 1.641 124.457 122.820 -0.006 0.000 1.933 43 A HA -0.146 4.174 4.320 0.000 0.000 0.218 43 A C 2.097 179.636 177.584 -0.075 0.000 1.175 43 A CA 1.253 53.266 52.037 -0.039 0.000 0.628 43 A CB -0.586 18.393 19.000 -0.034 0.000 0.814 43 A HN 0.162 nan 8.150 nan 0.000 0.444 44 I N -1.042 119.477 120.570 -0.085 0.000 2.202 44 I HA -0.206 3.964 4.170 0.000 0.000 0.242 44 I C 2.819 178.692 176.117 -0.407 0.000 1.091 44 I CA 1.465 62.646 61.300 -0.199 0.000 1.368 44 I CB -0.470 37.444 38.000 -0.143 0.000 1.058 44 I HN 0.407 nan 8.210 nan 0.000 0.410 45 S N 0.155 115.618 115.700 -0.395 0.000 2.365 45 S HA -0.269 4.201 4.470 0.000 0.000 0.225 45 S C 2.302 176.778 174.600 -0.207 0.000 1.039 45 S CA 2.255 60.229 58.200 -0.376 0.000 1.033 45 S CB -0.343 62.849 63.200 -0.014 0.000 0.887 45 S HN 0.455 nan 8.310 nan 0.000 0.447 46 S N 0.496 116.119 115.700 -0.129 0.000 2.359 46 S HA -0.062 4.408 4.470 0.000 0.000 0.224 46 S C 2.081 176.629 174.600 -0.086 0.000 1.035 46 S CA 1.533 59.682 58.200 -0.086 0.000 1.018 46 S CB -0.773 62.389 63.200 -0.063 0.000 0.876 46 S HN 0.688 nan 8.310 nan 0.000 0.448 47 A N 0.648 123.405 122.820 -0.104 0.000 1.902 47 A HA -0.008 4.312 4.320 0.000 0.000 0.217 47 A C 2.343 179.873 177.584 -0.090 0.000 1.181 47 A CA 1.778 53.766 52.037 -0.082 0.000 0.623 47 A CB -1.021 17.932 19.000 -0.079 0.000 0.818 47 A HN 0.451 nan 8.150 nan 0.000 0.443 48 V N -0.223 119.595 119.914 -0.160 0.000 2.343 48 V HA -0.199 3.921 4.120 0.000 0.000 0.247 48 V C 2.417 178.467 176.094 -0.073 0.000 1.051 48 V CA 2.141 64.356 62.300 -0.141 0.000 1.036 48 V CB -0.761 30.897 31.823 -0.274 0.000 0.654 48 V HN 0.444 nan 8.190 nan 0.000 0.451 49 R N 0.207 120.663 120.500 -0.074 0.000 2.346 49 R HA 0.076 4.417 4.340 0.000 0.000 0.199 49 R C 0.708 176.994 176.300 -0.024 0.000 1.015 49 R CA 0.073 56.153 56.100 -0.034 0.000 1.058 49 R CB -0.397 29.885 30.300 -0.029 0.000 0.921 49 R HN 0.287 nan 8.270 nan 0.000 0.475 50 K N -1.476 118.909 120.400 -0.024 0.000 3.167 50 K HA -0.176 4.144 4.320 0.000 0.000 0.272 50 K C -0.568 176.035 176.600 0.005 0.000 1.137 50 K CA 0.909 57.194 56.287 -0.004 0.000 0.800 50 K CB -2.402 30.098 32.500 -0.000 0.000 1.253 50 K HN 0.351 nan 8.250 nan 0.000 0.497 51 A N 0.144 122.962 122.820 -0.004 0.000 2.524 51 A HA 0.450 4.770 4.320 0.000 0.000 0.250 51 A C 1.568 179.170 177.584 0.030 0.000 1.078 51 A CA 1.287 53.328 52.037 0.007 0.000 0.761 51 A CB 0.047 19.041 19.000 -0.010 0.000 1.012 51 A HN 1.177 nan 8.150 nan 0.000 0.500 52 G N 1.942 110.782 108.800 0.067 0.000 2.176 52 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 52 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 52 G C 0.851 175.846 174.900 0.158 0.000 0.979 52 G CA 0.542 45.717 45.100 0.126 0.000 0.641 52 G HN 1.148 nan 8.290 nan 0.000 0.530 53 I N 1.731 122.370 120.570 0.114 0.000 2.315 53 I HA -0.017 4.153 4.170 0.000 0.000 0.251 53 I C 2.875 179.114 176.117 0.202 0.000 1.125 53 I CA 2.494 63.883 61.300 0.150 0.000 1.392 53 I CB -0.616 37.434 38.000 0.083 0.000 1.065 53 I HN 0.600 nan 8.210 nan 0.000 0.424 54 A N -0.539 122.352 122.820 0.118 0.000 1.908 54 A HA -0.271 4.049 4.320 0.000 0.000 0.218 54 A C 2.268 179.882 177.584 0.050 0.000 1.181 54 A CA 1.955 54.024 52.037 0.054 0.000 0.627 54 A CB -1.101 17.867 19.000 -0.053 0.000 0.818 54 A HN 0.625 nan 8.150 nan 0.000 0.445 55 H N -1.480 117.636 119.070 0.077 0.000 2.457 55 H HA -0.018 4.538 4.556 0.000 0.000 0.294 55 H C 1.920 177.276 175.328 0.046 0.000 1.064 55 H CA 1.456 57.534 56.048 0.051 0.000 1.330 55 H CB -0.023 29.756 29.762 0.028 0.000 1.395 55 H HN 0.407 nan 8.280 nan 0.000 0.541 56 L N -0.225 121.110 121.223 0.186 0.000 2.291 56 L HA -0.135 4.205 4.340 0.000 0.000 0.214 56 L C 1.030 177.852 176.870 -0.080 0.000 1.120 56 L CA 1.003 55.882 54.840 0.064 0.000 0.799 56 L CB -0.001 42.121 42.059 0.104 0.000 0.925 56 L HN 0.135 nan 8.230 nan 0.000 0.446 57 Y N -1.091 119.214 120.300 0.009 0.000 2.607 57 Y HA 0.381 4.932 4.550 0.000 0.000 0.266 57 Y C 1.522 177.410 175.900 -0.020 0.000 1.178 57 Y CA 0.179 58.275 58.100 -0.006 0.000 1.226 57 Y CB 0.533 38.986 38.460 -0.011 0.000 1.144 57 Y HN 0.114 nan 8.280 nan 0.000 0.528 58 G N 0.179 109.009 108.800 0.050 0.000 2.159 58 G HA2 -0.313 3.647 3.960 0.000 0.000 0.227 58 G HA3 -0.313 3.647 3.960 0.000 0.000 0.227 58 G C 1.219 176.112 174.900 -0.013 0.000 0.986 58 G CA 0.337 45.446 45.100 0.015 0.000 0.651 58 G HN 0.488 nan 8.290 nan 0.000 0.523 59 I N 0.612 121.148 120.570 -0.057 0.000 2.236 59 I HA -0.091 4.080 4.170 0.000 0.000 0.249 59 I C 2.350 178.403 176.117 -0.106 0.000 1.102 59 I CA 2.326 63.553 61.300 -0.122 0.000 1.365 59 I CB 0.004 37.853 38.000 -0.252 0.000 1.051 59 I HN 0.462 nan 8.210 nan 0.000 0.420 60 A N 0.494 123.266 122.820 -0.081 0.000 2.507 60 A HA 0.517 4.837 4.320 0.000 0.000 0.270 60 A C 0.802 178.391 177.584 0.009 0.000 1.318 60 A CA 0.417 52.448 52.037 -0.011 0.000 0.924 60 A CB -0.715 18.327 19.000 0.071 0.000 1.061 60 A HN 0.672 nan 8.150 nan 0.000 0.516 73 L N 2.809 124.041 121.223 0.014 0.000 2.131 73 L HA -0.048 4.292 4.340 0.000 0.000 0.210 73 L C 1.382 178.262 176.870 0.017 0.000 1.092 73 L CA 2.682 57.527 54.840 0.009 0.000 0.759 73 L CB -0.568 41.495 42.059 0.008 0.000 0.903 73 L HN 0.563 nan 8.230 nan 0.000 0.435 74 D N -1.759 118.657 120.400 0.028 0.000 2.149 74 D HA -0.137 4.503 4.640 0.000 0.000 0.201 74 D C 2.001 178.324 176.300 0.039 0.000 0.972 74 D CA 1.355 55.380 54.000 0.041 0.000 0.835 74 D CB -0.821 40.004 40.800 0.042 0.000 0.966 74 D HN 0.213 nan 8.370 nan 0.000 0.476 75 V N 0.556 120.486 119.914 0.027 0.000 2.307 75 V HA -0.182 3.938 4.120 0.000 0.000 0.245 75 V C 2.646 178.755 176.094 0.024 0.000 1.045 75 V CA 1.341 63.655 62.300 0.024 0.000 1.024 75 V CB -0.691 31.140 31.823 0.014 0.000 0.651 75 V HN 0.155 nan 8.190 nan 0.000 0.449 76 L N 0.238 121.470 121.223 0.014 0.000 2.012 76 L HA -0.166 4.174 4.340 0.000 0.000 0.210 76 L C 2.548 179.423 176.870 0.009 0.000 1.073 76 L CA 2.269 57.112 54.840 0.005 0.000 0.748 76 L CB -0.673 41.382 42.059 -0.006 0.000 0.891 76 L HN 0.292 nan 8.230 nan 0.000 0.431 77 S N -0.341 115.370 115.700 0.019 0.000 2.356 77 S HA -0.215 4.255 4.470 0.000 0.000 0.223 77 S C 1.800 176.435 174.600 0.059 0.000 1.032 77 S CA 1.489 59.708 58.200 0.031 0.000 1.005 77 S CB -0.664 62.571 63.200 0.058 0.000 0.867 77 S HN 0.598 nan 8.310 nan 0.000 0.449 78 N N 1.597 120.354 118.700 0.095 0.000 2.069 78 N HA -0.145 4.595 4.740 0.000 0.000 0.191 78 N C 1.186 176.756 175.510 0.100 0.000 1.031 78 N CA 1.717 54.860 53.050 0.155 0.000 0.852 78 N CB -0.316 38.247 38.487 0.126 0.000 1.018 78 N HN 0.208 nan 8.380 nan 0.000 0.423 79 D N -0.063 120.366 120.400 0.050 0.000 2.144 79 D HA -0.109 4.531 4.640 0.000 0.000 0.199 79 D C 2.059 178.356 176.300 -0.005 0.000 0.984 79 D CA 0.572 54.586 54.000 0.024 0.000 0.834 79 D CB -0.276 40.531 40.800 0.011 0.000 0.955 79 D HN 0.328 nan 8.370 nan 0.000 0.465 80 L N 0.369 121.581 121.223 -0.018 0.000 1.989 80 L HA -0.179 4.161 4.340 0.000 0.000 0.211 80 L C 2.592 179.406 176.870 -0.094 0.000 1.071 80 L CA 0.865 55.677 54.840 -0.047 0.000 0.749 80 L CB -0.416 41.617 42.059 -0.044 0.000 0.890 80 L HN -0.052 nan 8.230 nan 0.000 0.431 81 V N -0.997 118.832 119.914 -0.141 0.000 2.307 81 V HA -0.298 3.822 4.120 0.000 0.000 0.245 81 V C 2.574 178.503 176.094 -0.275 0.000 1.045 81 V CA 1.446 63.547 62.300 -0.331 0.000 1.024 81 V CB -0.488 30.927 31.823 -0.681 0.000 0.651 81 V HN 0.353 nan 8.190 nan 0.000 0.449 82 M N 0.403 119.950 119.600 -0.088 0.000 2.065 82 M HA -0.202 4.278 4.480 0.000 0.000 0.259 82 M C 2.137 178.417 176.300 -0.033 0.000 1.069 82 M CA 2.136 57.449 55.300 0.022 0.000 1.110 82 M CB -1.727 30.932 32.600 0.098 0.000 1.328 82 M HN 0.506 nan 8.290 nan 0.000 0.405 83 N N -0.258 118.417 118.700 -0.041 0.000 2.142 83 N HA -0.104 4.637 4.740 0.000 0.000 0.186 83 N C 1.546 177.017 175.510 -0.065 0.000 1.023 83 N CA 1.258 54.281 53.050 -0.046 0.000 0.852 83 N CB 0.068 38.534 38.487 -0.035 0.000 0.998 83 N HN 0.072 nan 8.380 nan 0.000 0.424 84 M N 0.110 119.660 119.600 -0.083 0.000 2.213 84 M HA -0.041 4.439 4.480 0.000 0.000 0.263 84 M C 1.852 178.093 176.300 -0.098 0.000 1.062 84 M CA 1.040 56.287 55.300 -0.088 0.000 1.105 84 M CB -0.975 31.560 32.600 -0.108 0.000 1.385 84 M HN 0.277 nan 8.290 nan 0.000 0.417 85 L N -0.812 120.338 121.223 -0.123 0.000 2.095 85 L HA -0.173 4.167 4.340 0.000 0.000 0.204 85 L C 2.436 179.261 176.870 -0.075 0.000 1.080 85 L CA 0.912 55.689 54.840 -0.105 0.000 0.759 85 L CB -0.492 41.492 42.059 -0.125 0.000 0.914 85 L HN 0.265 nan 8.230 nan 0.000 0.439 86 K N 0.272 120.625 120.400 -0.078 0.000 2.032 86 K HA -0.167 4.153 4.320 0.000 0.000 0.209 86 K C 2.055 178.531 176.600 -0.207 0.000 1.048 86 K CA 1.923 58.142 56.287 -0.114 0.000 0.927 86 K CB -0.203 32.240 32.500 -0.094 0.000 0.712 86 K HN 0.322 nan 8.250 nan 0.000 0.441 87 S N 0.249 115.856 115.700 -0.155 0.000 2.603 87 S HA -0.032 4.438 4.470 0.000 0.000 0.220 87 S C 1.685 176.270 174.600 -0.025 0.000 0.967 87 S CA 0.742 58.848 58.200 -0.158 0.000 0.920 87 S CB -0.028 63.142 63.200 -0.050 0.000 0.773 87 S HN 0.261 nan 8.310 nan 0.000 0.529 88 S N 0.704 116.393 115.700 -0.018 0.000 2.489 88 S HA 0.116 4.586 4.470 0.000 0.000 0.228 88 S C 0.698 175.458 174.600 0.267 0.000 0.995 88 S CA 0.021 58.280 58.200 0.099 0.000 0.934 88 S CB -1.174 62.041 63.200 0.025 0.000 0.771 88 S HN 0.508 nan 8.310 nan 0.000 0.522 89 F N -0.164 119.792 119.950 0.011 0.000 3.034 89 F HA -0.282 4.245 4.527 0.000 0.000 0.286 89 F C 1.339 177.164 175.800 0.042 0.000 0.804 89 F CA 0.402 58.414 58.000 0.021 0.000 1.161 89 F CB -1.686 37.321 39.000 0.013 0.000 1.317 89 F HN 0.432 nan 8.300 nan 0.000 0.453 90 A N -1.048 121.869 122.820 0.163 0.000 2.431 90 A HA 0.485 4.805 4.320 0.000 0.000 0.239 90 A C 0.963 178.672 177.584 0.208 0.000 1.230 90 A CA 0.836 52.993 52.037 0.200 0.000 0.928 90 A CB 0.185 19.301 19.000 0.193 0.000 1.006 90 A HN 0.402 nan 8.150 nan 0.000 0.520 91 T N -4.266 110.357 114.554 0.115 0.000 2.916 91 T HA 0.454 4.804 4.350 0.000 0.000 0.292 91 T C 0.550 175.285 174.700 0.057 0.000 1.055 91 T CA -0.017 62.150 62.100 0.111 0.000 1.009 91 T CB 1.408 70.332 68.868 0.093 0.000 1.118 91 T HN 0.643 nan 8.240 nan 0.000 0.497 92 C N 0.338 119.676 119.300 0.063 0.000 3.276 92 C HA 0.656 5.116 4.460 0.000 0.000 0.512 92 C C -0.003 175.010 174.990 0.039 0.000 1.376 92 C CA -0.312 58.726 59.018 0.033 0.000 2.319 92 C CB -0.626 27.126 27.740 0.020 0.000 3.330 92 C HN 0.695 nan 8.230 nan 0.000 0.596 93 V N 2.246 122.198 119.914 0.065 0.000 2.638 93 V HA 0.578 4.698 4.120 0.000 0.000 0.306 93 V C -0.945 175.210 176.094 0.101 0.000 1.052 93 V CA -0.214 62.124 62.300 0.063 0.000 0.885 93 V CB 1.760 33.610 31.823 0.046 0.000 0.999 93 V HN 0.378 nan 8.190 nan 0.000 0.424 94 L N 4.840 126.120 121.223 0.095 0.000 2.372 94 L HA 0.643 4.983 4.340 0.000 0.000 0.274 94 L C -0.780 176.100 176.870 0.017 0.000 0.988 94 L CA -0.684 54.244 54.840 0.147 0.000 0.833 94 L CB 2.063 44.259 42.059 0.228 0.000 1.236 94 L HN 0.369 nan 8.230 nan 0.000 0.410 95 V N 2.129 122.000 119.914 -0.071 0.000 2.370 95 V HA 0.522 4.642 4.120 0.000 0.000 0.283 95 V C 0.037 175.722 176.094 -0.680 0.000 1.023 95 V CA -0.159 62.005 62.300 -0.227 0.000 0.857 95 V CB 1.741 33.507 31.823 -0.095 0.000 0.985 95 V HN 0.803 nan 8.190 nan 0.000 0.443 96 S N 2.810 118.084 115.700 -0.710 0.000 2.548 96 S HA 0.360 4.830 4.470 0.000 0.000 0.286 96 S C 0.733 174.941 174.600 -0.653 0.000 1.098 96 S CA -0.530 57.041 58.200 -1.047 0.000 0.930 96 S CB 2.006 64.645 63.200 -0.935 0.000 1.070 96 S HN 0.804 nan 8.310 nan 0.000 0.480 97 E N 1.442 121.132 120.200 -0.850 0.000 2.267 97 E HA -0.131 4.219 4.350 0.000 0.000 0.197 97 E C 0.746 177.218 176.600 -0.212 0.000 0.998 97 E CA 1.162 57.298 56.400 -0.440 0.000 0.830 97 E CB 0.138 29.696 29.700 -0.238 0.000 0.751 97 E HN 0.654 nan 8.360 nan 0.000 0.491 98 E N 0.570 120.655 120.200 -0.192 0.000 2.299 98 E HA -0.001 4.349 4.350 0.000 0.000 0.193 98 E C 0.008 176.548 176.600 -0.100 0.000 0.998 98 E CA 0.395 56.731 56.400 -0.106 0.000 0.851 98 E CB 0.145 29.817 29.700 -0.047 0.000 0.795 98 E HN 0.236 nan 8.360 nan 0.000 0.492 99 D N 0.846 121.185 120.400 -0.101 0.000 2.256 99 D HA 0.083 4.723 4.640 0.000 0.000 0.240 99 D C 0.858 177.158 176.300 0.001 0.000 1.062 99 D CA -0.233 53.740 54.000 -0.046 0.000 0.832 99 D CB 2.254 43.039 40.800 -0.024 0.000 1.135 99 D HN -0.141 nan 8.370 nan 0.000 0.484 100 K N 1.484 121.839 120.400 -0.075 0.000 2.032 100 K HA -0.122 4.198 4.320 0.000 0.000 0.209 100 K C 0.381 176.917 176.600 -0.106 0.000 1.048 100 K CA 1.167 57.354 56.287 -0.166 0.000 0.927 100 K CB 0.262 32.573 32.500 -0.314 0.000 0.712 100 K HN 0.479 nan 8.250 nan 0.000 0.441 101 H N -1.332 117.800 119.070 0.103 0.000 2.651 101 H HA 0.361 4.917 4.556 0.000 0.000 0.353 101 H C -0.679 174.665 175.328 0.027 0.000 1.178 101 H CA -0.606 55.481 56.048 0.065 0.000 1.224 101 H CB 1.494 31.275 29.762 0.032 0.000 1.702 101 H HN 0.237 nan 8.280 nan 0.000 0.550 102 A N 1.923 124.828 122.820 0.141 0.000 2.498 102 A HA 0.180 4.500 4.320 0.000 0.000 0.239 102 A C 0.143 177.761 177.584 0.056 0.000 1.068 102 A CA -0.175 51.890 52.037 0.047 0.000 0.766 102 A CB -0.255 18.755 19.000 0.016 0.000 1.003 102 A HN 0.408 nan 8.150 nan 0.000 0.497 103 I N 3.622 124.215 120.570 0.039 0.000 2.325 103 I HA 0.174 4.344 4.170 0.000 0.000 0.291 103 I C -0.072 176.065 176.117 0.034 0.000 1.019 103 I CA -0.606 60.719 61.300 0.042 0.000 1.302 103 I CB 0.697 38.727 38.000 0.051 0.000 1.401 103 I HN 0.325 nan 8.210 nan 0.000 0.485 104 I N 7.266 127.848 120.570 0.021 0.000 2.342 104 I HA 0.199 4.369 4.170 0.000 0.000 0.291 104 I C 0.483 176.602 176.117 0.005 0.000 1.010 104 I CA -0.666 60.641 61.300 0.011 0.000 1.308 104 I CB 1.093 39.094 38.000 0.001 0.000 1.400 104 I HN 0.083 nan 8.210 nan 0.000 0.488 105 V N 6.579 126.493 119.914 0.001 0.000 2.637 105 V HA 0.008 4.128 4.120 0.000 0.000 0.296 105 V C 0.842 176.919 176.094 -0.029 0.000 1.046 105 V CA -0.670 61.617 62.300 -0.021 0.000 1.066 105 V CB 0.492 32.297 31.823 -0.030 0.000 0.968 105 V HN 0.887 nan 8.190 nan 0.000 0.483 106 E N 6.409 126.584 120.200 -0.043 0.000 2.437 106 E HA 0.030 4.380 4.350 0.000 0.000 0.263 106 E C -1.972 174.608 176.600 -0.034 0.000 1.030 106 E CA -1.042 55.337 56.400 -0.036 0.000 0.934 106 E CB 0.219 29.895 29.700 -0.040 0.000 0.943 106 E HN 0.374 nan 8.360 nan 0.000 0.444 107 P HA -0.255 nan 4.420 nan 0.000 0.218 107 P C 0.578 177.885 177.300 0.011 0.000 1.154 107 P CA 1.747 64.846 63.100 -0.000 0.000 0.872 107 P CB 0.112 31.815 31.700 0.005 0.000 0.790 108 E N -0.939 119.269 120.200 0.012 0.000 2.347 108 E HA -0.100 4.250 4.350 0.000 0.000 0.196 108 E C 1.198 177.836 176.600 0.062 0.000 1.008 108 E CA 0.734 57.169 56.400 0.057 0.000 0.852 108 E CB -0.139 29.600 29.700 0.064 0.000 0.783 108 E HN 0.349 nan 8.360 nan 0.000 0.505 109 K N 0.282 120.614 120.400 -0.113 0.000 2.438 109 K HA 0.178 4.499 4.320 0.000 0.000 0.205 109 K C 0.135 176.606 176.600 -0.214 0.000 1.033 109 K CA -0.238 55.782 56.287 -0.445 0.000 1.089 109 K CB 0.801 32.940 32.500 -0.603 0.000 0.857 109 K HN -0.119 nan 8.250 nan 0.000 0.522 110 R N 0.918 121.395 120.500 -0.038 0.000 2.438 110 R HA 0.192 4.532 4.340 0.000 0.000 0.287 110 R C 0.144 176.474 176.300 0.052 0.000 1.077 110 R CA 0.075 56.175 56.100 -0.000 0.000 1.034 110 R CB 0.854 31.158 30.300 0.008 0.000 0.993 110 R HN 0.208 nan 8.270 nan 0.000 0.459 111 G N 1.192 110.020 108.800 0.048 0.000 3.222 111 G HA2 0.147 4.107 3.960 0.000 0.000 0.263 111 G HA3 0.147 4.107 3.960 0.000 0.000 0.263 111 G C -0.344 174.557 174.900 0.002 0.000 1.312 111 G CA -0.568 44.569 45.100 0.061 0.000 0.934 111 G HN 0.624 nan 8.290 nan 0.000 0.577 112 K N -1.282 119.072 120.400 -0.076 0.000 2.379 112 K HA 0.199 4.519 4.320 0.000 0.000 0.194 112 K C -0.609 175.800 176.600 -0.320 0.000 1.031 112 K CA 0.216 56.351 56.287 -0.253 0.000 1.037 112 K CB 0.091 32.353 32.500 -0.397 0.000 0.824 112 K HN 0.335 nan 8.250 nan 0.000 0.516 113 Y N 1.131 121.461 120.300 0.050 0.000 2.387 113 Y HA 0.357 4.907 4.550 0.000 0.000 0.330 113 Y C 0.018 175.967 175.900 0.083 0.000 1.133 113 Y CA -1.206 56.934 58.100 0.066 0.000 1.152 113 Y CB 1.821 40.312 38.460 0.052 0.000 1.215 113 Y HN -0.312 nan 8.280 nan 0.000 0.466 114 V N 3.680 123.773 119.914 0.299 0.000 2.483 114 V HA 0.543 4.663 4.120 0.000 0.000 0.295 114 V C -0.681 175.594 176.094 0.301 0.000 1.035 114 V CA -0.883 61.566 62.300 0.247 0.000 0.896 114 V CB 1.536 33.481 31.823 0.203 0.000 0.986 114 V HN 0.514 nan 8.190 nan 0.000 0.447 115 V N 3.236 123.312 119.914 0.270 0.000 2.483 115 V HA 0.402 4.522 4.120 0.000 0.000 0.297 115 V C -0.317 175.991 176.094 0.355 0.000 1.027 115 V CA -0.516 61.968 62.300 0.308 0.000 0.855 115 V CB 1.655 33.640 31.823 0.269 0.000 0.995 115 V HN 0.970 nan 8.190 nan 0.000 0.424 116 C N 6.204 125.717 119.300 0.355 0.000 2.319 116 C HA 0.900 5.360 4.460 0.000 0.000 0.335 116 C C -0.215 175.003 174.990 0.380 0.000 1.274 116 C CA -0.765 58.422 59.018 0.280 0.000 1.806 116 C CB -0.389 27.558 27.740 0.344 0.000 2.329 116 C HN 0.858 nan 8.230 nan 0.000 0.524 117 F N 0.188 120.204 119.950 0.110 0.000 2.654 117 F HA 0.642 5.169 4.527 0.000 0.000 0.308 117 F C -1.092 174.656 175.800 -0.086 0.000 1.108 117 F CA -1.055 57.009 58.000 0.108 0.000 0.957 117 F CB 1.092 40.158 39.000 0.111 0.000 1.309 117 F HN 0.313 nan 8.300 nan 0.000 0.446 118 D N 3.560 124.108 120.400 0.246 0.000 2.453 118 D HA 0.384 5.024 4.640 0.000 0.000 0.238 118 D C -1.933 174.547 176.300 0.299 0.000 1.088 118 D CA -2.471 51.619 54.000 0.151 0.000 0.854 118 D CB 2.263 43.220 40.800 0.262 0.000 1.076 118 D HN 0.271 nan 8.370 nan 0.000 0.533 119 P HA -0.038 nan 4.420 nan 0.000 0.219 119 P C 0.462 177.906 177.300 0.240 0.000 1.150 119 P CA 0.323 63.612 63.100 0.315 0.000 0.814 119 P CB 0.834 32.712 31.700 0.296 0.000 0.787 120 L N 0.131 121.472 121.223 0.196 0.000 2.470 120 L HA 0.386 4.726 4.340 0.000 0.000 0.256 120 L C -0.969 175.995 176.870 0.156 0.000 1.357 120 L CA -0.945 54.009 54.840 0.191 0.000 0.902 120 L CB 0.335 42.477 42.059 0.138 0.000 1.121 120 L HN -0.306 nan 8.230 nan 0.000 0.507 121 D N 2.031 122.527 120.400 0.159 0.000 2.458 121 D HA 0.451 5.092 4.640 0.000 0.000 0.243 121 D C 1.295 177.652 176.300 0.095 0.000 1.146 121 D CA 1.797 55.869 54.000 0.120 0.000 0.877 121 D CB 0.751 41.609 40.800 0.097 0.000 1.176 121 D HN 0.780 nan 8.370 nan 0.000 0.461 122 G N 2.348 111.200 108.800 0.086 0.000 2.141 122 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 122 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 122 G C 1.070 176.015 174.900 0.075 0.000 0.982 122 G CA 0.698 45.842 45.100 0.073 0.000 0.662 122 G HN 0.737 nan 8.290 nan 0.000 0.527 123 S N 0.246 115.995 115.700 0.081 0.000 2.515 123 S HA 0.035 4.505 4.470 0.000 0.000 0.231 123 S C 2.544 177.181 174.600 0.062 0.000 0.987 123 S CA 1.545 59.789 58.200 0.073 0.000 0.936 123 S CB -0.248 62.996 63.200 0.074 0.000 0.766 123 S HN 1.723 nan 8.310 nan 0.000 0.528 124 S N 2.684 118.422 115.700 0.064 0.000 2.399 124 S HA -0.106 4.364 4.470 0.000 0.000 0.231 124 S C 1.057 175.691 174.600 0.057 0.000 1.022 124 S CA 1.185 59.420 58.200 0.059 0.000 0.983 124 S CB -1.009 62.231 63.200 0.067 0.000 0.803 124 S HN 0.766 nan 8.310 nan 0.000 0.480 125 N N 0.513 119.248 118.700 0.059 0.000 2.376 125 N HA 0.416 5.156 4.740 0.000 0.000 0.249 125 N C 0.790 176.329 175.510 0.048 0.000 1.140 125 N CA -0.055 53.027 53.050 0.053 0.000 0.870 125 N CB 0.172 38.692 38.487 0.055 0.000 1.124 125 N HN 0.368 nan 8.380 nan 0.000 0.505 126 I N 0.244 120.843 120.570 0.049 0.000 2.830 126 I HA -0.158 4.012 4.170 0.000 0.000 0.263 126 I C 1.093 177.233 176.117 0.039 0.000 1.230 126 I CA 1.021 62.349 61.300 0.046 0.000 1.480 126 I CB 0.192 38.221 38.000 0.048 0.000 1.095 126 I HN 0.223 nan 8.210 nan 0.000 0.455 127 D N 0.212 120.635 120.400 0.038 0.000 2.310 127 D HA -0.139 4.501 4.640 0.000 0.000 0.212 127 D C 1.812 178.130 176.300 0.030 0.000 0.965 127 D CA 1.270 55.291 54.000 0.035 0.000 0.879 127 D CB 0.045 40.867 40.800 0.036 0.000 0.921 127 D HN 0.553 nan 8.370 nan 0.000 0.510 128 C N -0.792 118.526 119.300 0.031 0.000 2.884 128 C HA 0.431 4.891 4.460 0.000 0.000 0.287 128 C C 1.343 176.348 174.990 0.025 0.000 1.310 128 C CA -0.532 58.502 59.018 0.026 0.000 1.725 128 C CB -1.190 26.567 27.740 0.027 0.000 2.060 128 C HN 0.334 nan 8.230 nan 0.000 0.618 129 L N -0.634 120.606 121.223 0.028 0.000 4.040 129 L HA -0.157 4.183 4.340 0.000 0.000 0.410 129 L C 0.680 177.570 176.870 0.034 0.000 1.187 129 L CA 0.248 55.105 54.840 0.029 0.000 0.956 129 L CB -2.319 39.752 42.059 0.021 0.000 2.022 129 L HN 0.491 nan 8.230 nan 0.000 0.897 130 V N 0.823 120.758 119.914 0.035 0.000 3.032 130 V HA 0.020 4.140 4.120 0.000 0.000 0.307 130 V C 1.371 177.493 176.094 0.047 0.000 1.097 130 V CA 0.783 63.103 62.300 0.034 0.000 1.191 130 V CB 1.612 33.453 31.823 0.030 0.000 0.964 130 V HN 0.383 nan 8.190 nan 0.000 0.494 131 S N 4.529 120.253 115.700 0.041 0.000 2.544 131 S HA 0.282 4.752 4.470 0.000 0.000 0.290 131 S C -0.159 174.477 174.600 0.061 0.000 1.276 131 S CA 0.046 58.278 58.200 0.053 0.000 1.075 131 S CB 0.531 63.745 63.200 0.024 0.000 0.849 131 S HN 0.953 nan 8.310 nan 0.000 0.494 132 V N 1.073 121.061 119.914 0.123 0.000 3.229 132 V HA 1.120 5.240 4.120 0.000 0.000 0.310 132 V C 0.414 176.605 176.094 0.162 0.000 1.206 132 V CA -0.458 61.933 62.300 0.152 0.000 1.051 132 V CB 1.494 33.433 31.823 0.194 0.000 1.183 132 V HN 0.943 nan 8.190 nan 0.000 0.466 133 G N -0.877 108.017 108.800 0.155 0.000 2.506 133 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 133 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 133 G C -1.276 173.692 174.900 0.114 0.000 1.425 133 G CA -0.250 44.813 45.100 -0.061 0.000 0.788 133 G HN 0.885 nan 8.290 nan 0.000 0.490 134 T N 0.988 115.581 114.554 0.064 0.000 2.809 134 T HA 0.597 4.947 4.350 0.000 0.000 0.284 134 T C -0.081 174.776 174.700 0.262 0.000 0.992 134 T CA -0.124 62.111 62.100 0.225 0.000 0.957 134 T CB 0.914 69.945 68.868 0.272 0.000 0.942 134 T HN 0.443 nan 8.240 nan 0.000 0.439 135 I N 4.477 125.214 120.570 0.278 0.000 2.412 135 I HA 0.668 4.838 4.170 0.000 0.000 0.296 135 I C -0.660 175.671 176.117 0.358 0.000 0.987 135 I CA -1.110 60.339 61.300 0.249 0.000 1.180 135 I CB 1.208 39.309 38.000 0.167 0.000 1.340 135 I HN 0.618 nan 8.210 nan 0.000 0.455 136 F N 2.734 122.776 119.950 0.153 0.000 2.591 136 F HA 0.900 5.427 4.527 0.000 0.000 0.309 136 F C -0.385 175.445 175.800 0.051 0.000 1.098 136 F CA -0.956 57.125 58.000 0.135 0.000 0.937 136 F CB 1.498 40.534 39.000 0.060 0.000 1.250 136 F HN 0.407 nan 8.300 nan 0.000 0.447 137 G N 3.357 112.246 108.800 0.149 0.000 2.609 137 G HA2 0.655 4.615 3.960 0.000 0.000 0.308 137 G HA3 0.655 4.615 3.960 0.000 0.000 0.308 137 G C -1.600 173.282 174.900 -0.029 0.000 1.369 137 G CA -0.917 44.136 45.100 -0.078 0.000 0.958 137 G HN 0.788 nan 8.290 nan 0.000 0.499 138 I N 1.989 122.452 120.570 -0.177 0.000 2.339 138 I HA 0.343 4.513 4.170 0.000 0.000 0.290 138 I C -0.821 175.126 176.117 -0.285 0.000 0.994 138 I CA -0.723 60.508 61.300 -0.115 0.000 1.191 138 I CB 1.159 39.093 38.000 -0.109 0.000 1.343 138 I HN 0.361 nan 8.210 nan 0.000 0.458 139 Y N 4.493 124.868 120.300 0.125 0.000 2.487 139 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 139 Y C 0.400 176.458 175.900 0.263 0.000 1.076 139 Y CA -0.834 57.351 58.100 0.142 0.000 1.115 139 Y CB 1.315 39.826 38.460 0.085 0.000 1.235 139 Y HN 0.423 nan 8.280 nan 0.000 0.468 140 R N 1.894 122.613 120.500 0.365 0.000 2.389 140 R HA 0.145 4.485 4.340 0.000 0.000 0.295 140 R C -0.284 176.074 176.300 0.098 0.000 1.075 140 R CA -0.606 55.577 56.100 0.138 0.000 1.005 140 R CB 0.504 30.840 30.300 0.059 0.000 0.987 140 R HN 0.585 nan 8.270 nan 0.000 0.452 141 K N 3.737 124.145 120.400 0.013 0.000 2.453 141 K HA -0.113 4.207 4.320 0.000 0.000 0.280 141 K C 0.832 177.427 176.600 -0.008 0.000 1.045 141 K CA 0.290 56.581 56.287 0.005 0.000 1.059 141 K CB 0.664 33.153 32.500 -0.018 0.000 0.901 141 K HN 0.470 nan 8.250 nan 0.000 0.475 142 K N 3.102 123.502 120.400 0.001 0.000 2.121 142 K HA -0.042 4.279 4.320 0.000 0.000 0.203 142 K C 0.514 177.108 176.600 -0.010 0.000 1.041 142 K CA 0.782 57.069 56.287 -0.000 0.000 0.969 142 K CB -0.199 32.304 32.500 0.005 0.000 0.799 142 K HN 0.644 nan 8.250 nan 0.000 0.456 143 S N -0.010 115.681 115.700 -0.016 0.000 2.593 143 S HA 0.027 4.497 4.470 0.000 0.000 0.269 143 S C 0.800 175.390 174.600 -0.016 0.000 1.334 143 S CA 0.105 58.295 58.200 -0.016 0.000 1.015 143 S CB 1.300 64.488 63.200 -0.019 0.000 0.912 143 S HN 0.270 nan 8.310 nan 0.000 0.541 144 T N 1.448 115.994 114.554 -0.014 0.000 3.060 144 T HA 0.163 4.513 4.350 0.000 0.000 0.249 144 T C -0.053 174.640 174.700 -0.013 0.000 1.079 144 T CA -0.181 61.911 62.100 -0.014 0.000 1.013 144 T CB -0.516 68.345 68.868 -0.012 0.000 0.975 144 T HN 0.666 nan 8.240 nan 0.000 0.518 145 D N 2.085 122.477 120.400 -0.014 0.000 2.352 145 D HA 0.057 4.697 4.640 0.000 0.000 0.238 145 D C 0.595 176.887 176.300 -0.013 0.000 1.286 145 D CA 0.121 54.113 54.000 -0.013 0.000 0.923 145 D CB 0.343 41.134 40.800 -0.015 0.000 1.146 145 D HN 0.315 nan 8.370 nan 0.000 0.471 146 E N 0.716 120.908 120.200 -0.013 0.000 2.392 146 E HA 0.079 4.429 4.350 0.000 0.000 0.264 146 E C -2.022 174.570 176.600 -0.013 0.000 1.024 146 E CA -1.274 55.119 56.400 -0.012 0.000 0.903 146 E CB 0.519 30.212 29.700 -0.011 0.000 0.963 146 E HN 0.171 nan 8.360 nan 0.000 0.432 147 P HA -0.015 nan 4.420 nan 0.000 0.271 147 P C -0.958 176.335 177.300 -0.012 0.000 1.220 147 P CA 0.079 63.174 63.100 -0.009 0.000 0.768 147 P CB 0.971 32.669 31.700 -0.002 0.000 0.848 148 S N 0.482 116.173 115.700 -0.016 0.000 2.705 148 S HA 0.229 4.700 4.470 0.000 0.000 0.280 148 S C 1.060 175.647 174.600 -0.022 0.000 1.174 148 S CA -0.700 57.487 58.200 -0.022 0.000 0.823 148 S CB 1.339 64.521 63.200 -0.030 0.000 1.162 148 S HN 0.375 nan 8.310 nan 0.000 0.487 149 E N 0.753 120.936 120.200 -0.028 0.000 2.187 149 E HA -0.200 4.150 4.350 0.000 0.000 0.199 149 E C 1.471 178.049 176.600 -0.038 0.000 1.004 149 E CA 1.614 57.998 56.400 -0.026 0.000 0.813 149 E CB -0.263 29.424 29.700 -0.021 0.000 0.736 149 E HN 0.612 nan 8.360 nan 0.000 0.468 150 K N 0.337 120.714 120.400 -0.039 0.000 2.211 150 K HA -0.153 4.167 4.320 0.000 0.000 0.204 150 K C 1.594 178.157 176.600 -0.062 0.000 1.047 150 K CA 1.322 57.581 56.287 -0.047 0.000 0.935 150 K CB 0.022 32.499 32.500 -0.039 0.000 0.728 150 K HN 0.193 nan 8.250 nan 0.000 0.452 151 D N 0.808 121.177 120.400 -0.050 0.000 2.218 151 D HA -0.115 4.525 4.640 0.000 0.000 0.204 151 D C 1.589 177.831 176.300 -0.097 0.000 0.976 151 D CA 1.013 54.981 54.000 -0.054 0.000 0.853 151 D CB 0.065 40.853 40.800 -0.021 0.000 0.939 151 D HN 0.247 nan 8.370 nan 0.000 0.481 152 A N 0.262 123.025 122.820 -0.095 0.000 2.208 152 A HA 0.081 4.401 4.320 0.000 0.000 0.209 152 A C 1.411 178.854 177.584 -0.234 0.000 1.161 152 A CA -0.044 51.908 52.037 -0.142 0.000 0.782 152 A CB -0.200 18.767 19.000 -0.055 0.000 0.816 152 A HN 0.148 nan 8.150 nan 0.000 0.477 153 L N 1.250 122.362 121.223 -0.186 0.000 2.648 153 L HA 0.190 4.530 4.340 0.000 0.000 0.238 153 L C -0.252 176.495 176.870 -0.205 0.000 1.316 153 L CA -0.038 54.702 54.840 -0.167 0.000 1.241 153 L CB -0.383 41.616 42.059 -0.100 0.000 1.499 153 L HN 0.429 nan 8.230 nan 0.000 0.411 154 Q N 1.817 121.404 119.800 -0.356 0.000 2.345 154 Q HA 0.483 4.823 4.340 0.000 0.000 0.268 154 Q C -2.360 173.517 176.000 -0.205 0.000 1.054 154 Q CA -2.057 53.552 55.803 -0.322 0.000 0.835 154 Q CB 2.513 30.937 28.738 -0.523 0.000 1.339 154 Q HN 0.087 nan 8.270 nan 0.000 0.447 155 P HA -0.026 nan 4.420 nan 0.000 0.272 155 P C 0.331 177.741 177.300 0.182 0.000 1.223 155 P CA 0.103 63.231 63.100 0.047 0.000 0.784 155 P CB 0.715 32.445 31.700 0.050 0.000 0.923 156 G N 2.557 111.482 108.800 0.207 0.000 2.501 156 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 156 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 156 G C 1.480 176.527 174.900 0.244 0.000 1.114 156 G CA 0.127 45.390 45.100 0.272 0.000 0.757 156 G HN 0.497 nan 8.290 nan 0.000 0.559 157 R N 0.042 120.663 120.500 0.202 0.000 2.285 157 R HA -0.014 4.326 4.340 0.000 0.000 0.213 157 R C 1.374 177.795 176.300 0.201 0.000 1.068 157 R CA 0.685 56.899 56.100 0.191 0.000 1.004 157 R CB -0.070 30.306 30.300 0.126 0.000 0.873 157 R HN 0.225 nan 8.270 nan 0.000 0.467 158 N N 0.554 119.402 118.700 0.247 0.000 2.461 158 N HA 0.021 4.761 4.740 0.000 0.000 0.188 158 N C 0.189 175.827 175.510 0.214 0.000 1.134 158 N CA 0.295 53.506 53.050 0.269 0.000 0.878 158 N CB 0.080 38.754 38.487 0.311 0.000 0.972 158 N HN 0.114 nan 8.380 nan 0.000 0.456 159 L N 0.297 121.514 121.223 -0.009 0.000 2.525 159 L HA -0.039 4.301 4.340 0.000 0.000 0.278 159 L C 1.479 178.179 176.870 -0.284 0.000 1.218 159 L CA -0.133 54.401 54.840 -0.509 0.000 0.878 159 L CB 0.894 42.396 42.059 -0.929 0.000 1.127 159 L HN -0.079 nan 8.230 nan 0.000 0.492 160 V N 2.830 122.571 119.914 -0.288 0.000 2.672 160 V HA 0.247 4.367 4.120 0.000 0.000 0.242 160 V C 0.646 176.657 176.094 -0.139 0.000 1.059 160 V CA 1.228 63.476 62.300 -0.087 0.000 1.081 160 V CB 0.581 32.425 31.823 0.035 0.000 0.752 160 V HN 0.865 nan 8.190 nan 0.000 0.472 161 A N -1.085 121.547 122.820 -0.314 0.000 2.594 161 A HA 0.931 5.251 4.320 0.000 0.000 0.295 161 A C -1.033 176.328 177.584 -0.372 0.000 1.071 161 A CA 0.124 52.031 52.037 -0.218 0.000 0.685 161 A CB 1.808 20.781 19.000 -0.046 0.000 1.285 161 A HN 0.858 nan 8.150 nan 0.000 0.405 162 A N -0.446 122.195 122.820 -0.299 0.000 2.597 162 A HA 1.009 5.329 4.320 0.000 0.000 0.292 162 A C -0.099 177.115 177.584 -0.617 0.000 1.057 162 A CA 0.318 52.038 52.037 -0.529 0.000 0.674 162 A CB 0.721 19.414 19.000 -0.512 0.000 1.278 162 A HN 2.826 nan 8.150 nan 0.000 0.416 163 G N -0.911 107.207 108.800 -1.136 0.000 2.360 163 G HA2 0.710 4.671 3.960 0.000 0.000 0.276 163 G HA3 0.710 4.671 3.960 0.000 0.000 0.276 163 G C -1.480 172.918 174.900 -0.837 0.000 1.256 163 G CA 0.638 45.220 45.100 -0.863 0.000 0.890 163 G HN 2.404 nan 8.290 nan 0.000 0.486 164 Y N -2.520 117.584 120.300 -0.325 0.000 2.620 164 Y HA 0.802 5.352 4.550 0.000 0.000 0.331 164 Y C -0.356 175.538 175.900 -0.011 0.000 1.173 164 Y CA -1.215 56.838 58.100 -0.079 0.000 1.076 164 Y CB 0.897 39.282 38.460 -0.125 0.000 1.336 164 Y HN 1.533 nan 8.280 nan 0.000 0.459 165 A N 2.727 125.620 122.820 0.122 0.000 2.292 165 A HA 0.705 5.025 4.320 0.000 0.000 0.319 165 A C -1.632 175.768 177.584 -0.306 0.000 1.206 165 A CA -0.676 51.293 52.037 -0.113 0.000 0.835 165 A CB 1.111 20.015 19.000 -0.159 0.000 1.164 165 A HN 0.862 nan 8.150 nan 0.000 0.505 166 L N 3.167 124.230 121.223 -0.266 0.000 2.287 166 L HA 0.561 4.901 4.340 0.000 0.000 0.287 166 L C -1.401 175.252 176.870 -0.361 0.000 1.022 166 L CA -0.432 54.224 54.840 -0.307 0.000 0.814 166 L CB 0.463 42.395 42.059 -0.211 0.000 1.217 166 L HN 0.563 nan 8.230 nan 0.000 0.420 167 Y N 5.321 125.652 120.300 0.051 0.000 2.821 167 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 167 Y C 1.041 176.955 175.900 0.024 0.000 1.251 167 Y CA -0.295 57.829 58.100 0.041 0.000 1.494 167 Y CB -0.052 38.435 38.460 0.044 0.000 1.493 167 Y HN 0.702 nan 8.280 nan 0.000 0.496 168 G N 0.526 109.378 108.800 0.087 0.000 2.882 168 G HA2 0.127 4.087 3.960 0.000 0.000 0.164 168 G HA3 0.127 4.087 3.960 0.000 0.000 0.164 168 G C 1.165 176.106 174.900 0.069 0.000 1.429 168 G CA 0.034 45.171 45.100 0.063 0.000 1.059 168 G HN 0.425 nan 8.290 nan 0.000 0.581 169 S N -0.690 115.043 115.700 0.055 0.000 2.400 169 S HA 0.282 4.752 4.470 0.000 0.000 0.232 169 S C 1.015 175.643 174.600 0.046 0.000 1.025 169 S CA 1.260 59.489 58.200 0.048 0.000 0.993 169 S CB -0.332 62.895 63.200 0.044 0.000 0.808 169 S HN 1.268 nan 8.310 nan 0.000 0.478 170 A N 0.224 123.074 122.820 0.049 0.000 2.485 170 A HA 0.704 5.024 4.320 0.000 0.000 0.292 170 A C -0.507 177.116 177.584 0.065 0.000 1.147 170 A CA -0.733 51.333 52.037 0.048 0.000 0.750 170 A CB 1.094 20.114 19.000 0.034 0.000 1.331 170 A HN 0.154 nan 8.150 nan 0.000 0.419 171 T N 1.892 116.495 114.554 0.081 0.000 2.733 171 T HA 0.525 4.875 4.350 0.000 0.000 0.294 171 T C -0.289 174.487 174.700 0.127 0.000 0.956 171 T CA 0.207 62.386 62.100 0.132 0.000 0.987 171 T CB 0.100 69.097 68.868 0.216 0.000 0.920 171 T HN 0.581 nan 8.240 nan 0.000 0.470 172 M N 4.774 124.423 119.600 0.081 0.000 2.395 172 M HA 0.606 5.087 4.480 0.000 0.000 0.307 172 M C -1.780 174.558 176.300 0.063 0.000 1.091 172 M CA -1.050 54.310 55.300 0.099 0.000 0.919 172 M CB 1.674 34.253 32.600 -0.035 0.000 1.662 172 M HN 0.520 nan 8.290 nan 0.000 0.440 173 L N 5.642 126.938 121.223 0.122 0.000 2.282 173 L HA 0.628 4.968 4.340 0.000 0.000 0.288 173 L C -1.461 175.348 176.870 -0.102 0.000 1.033 173 L CA -0.576 54.195 54.840 -0.115 0.000 0.807 173 L CB 1.545 43.288 42.059 -0.527 0.000 1.209 173 L HN 0.570 nan 8.230 nan 0.000 0.423 174 V N 6.167 125.864 119.914 -0.361 0.000 2.370 174 V HA 0.424 4.544 4.120 0.000 0.000 0.283 174 V C -0.435 175.472 176.094 -0.311 0.000 1.023 174 V CA -0.546 61.503 62.300 -0.418 0.000 0.857 174 V CB 1.568 32.855 31.823 -0.893 0.000 0.985 174 V HN 0.574 nan 8.190 nan 0.000 0.443 175 L N 5.195 126.375 121.223 -0.071 0.000 2.356 175 L HA 0.936 5.276 4.340 0.000 0.000 0.277 175 L C -0.086 176.807 176.870 0.038 0.000 0.996 175 L CA -0.202 54.648 54.840 0.017 0.000 0.822 175 L CB 1.606 43.737 42.059 0.120 0.000 1.256 175 L HN 0.700 nan 8.230 nan 0.000 0.413 176 A N 6.526 129.381 122.820 0.057 0.000 2.318 176 A HA 0.913 5.233 4.320 0.000 0.000 0.324 176 A C -0.653 177.115 177.584 0.307 0.000 1.170 176 A CA -0.544 51.580 52.037 0.145 0.000 0.810 176 A CB 0.897 19.987 19.000 0.150 0.000 1.198 176 A HN 0.830 nan 8.150 nan 0.000 0.484 177 M N 0.229 119.979 119.600 0.251 0.000 3.053 177 M HA 0.316 4.796 4.480 0.000 0.000 0.281 177 M C -0.066 176.336 176.300 0.169 0.000 1.304 177 M CA -0.782 54.677 55.300 0.266 0.000 0.767 177 M CB 0.979 33.693 32.600 0.189 0.000 1.730 177 M HN 0.676 nan 8.290 nan 0.000 0.437 178 D N 0.751 121.237 120.400 0.144 0.000 2.182 178 D HA -0.109 4.531 4.640 0.000 0.000 0.201 178 D C 1.771 178.099 176.300 0.048 0.000 0.986 178 D CA 1.604 55.649 54.000 0.075 0.000 0.847 178 D CB 0.015 40.859 40.800 0.074 0.000 0.942 178 D HN 0.747 nan 8.370 nan 0.000 0.467 179 C N -0.456 118.890 119.300 0.075 0.000 2.491 179 C HA 0.479 4.939 4.460 0.000 0.000 0.277 179 C C 1.332 176.370 174.990 0.079 0.000 1.455 179 C CA 0.143 59.208 59.018 0.078 0.000 1.758 179 C CB -1.015 26.786 27.740 0.103 0.000 1.745 179 C HN 0.382 nan 8.230 nan 0.000 0.558 180 G N -0.536 108.299 108.800 0.058 0.000 2.318 180 G HA2 0.244 4.204 3.960 0.000 0.000 0.367 180 G HA3 0.244 4.204 3.960 0.000 0.000 0.367 180 G C -1.226 173.688 174.900 0.023 0.000 1.260 180 G CA -0.205 44.907 45.100 0.020 0.000 1.055 180 G HN 0.703 nan 8.290 nan 0.000 0.484 181 V N 1.148 121.050 119.914 -0.020 0.000 2.435 181 V HA 0.670 4.790 4.120 0.000 0.000 0.290 181 V C -0.066 175.964 176.094 -0.107 0.000 1.030 181 V CA -0.702 61.569 62.300 -0.048 0.000 0.881 181 V CB 1.465 33.249 31.823 -0.064 0.000 0.983 181 V HN 0.718 nan 8.190 nan 0.000 0.445 182 N N 2.320 120.922 118.700 -0.162 0.000 2.225 182 N HA 0.660 5.400 4.740 0.000 0.000 0.298 182 N C -1.349 173.882 175.510 -0.466 0.000 1.076 182 N CA -0.417 52.389 53.050 -0.406 0.000 0.792 182 N CB 1.915 39.997 38.487 -0.676 0.000 1.498 182 N HN 0.620 nan 8.380 nan 0.000 0.474 183 C N 1.795 120.723 119.300 -0.621 0.000 2.345 183 C HA 0.572 5.032 4.460 0.000 0.000 0.323 183 C C -1.056 173.584 174.990 -0.583 0.000 1.276 183 C CA -0.858 57.919 59.018 -0.402 0.000 1.543 183 C CB -1.055 26.573 27.740 -0.187 0.000 2.211 183 C HN 0.601 nan 8.230 nan 0.000 0.493 184 F N 2.897 122.797 119.950 -0.082 0.000 2.449 184 F HA 0.539 5.066 4.527 0.000 0.000 0.342 184 F C 0.210 176.112 175.800 0.170 0.000 1.127 184 F CA -0.826 57.192 58.000 0.030 0.000 0.975 184 F CB 1.183 40.203 39.000 0.033 0.000 1.146 184 F HN 0.403 nan 8.300 nan 0.000 0.444 185 M N 4.341 124.085 119.600 0.240 0.000 2.146 185 M HA 0.392 4.872 4.480 0.000 0.000 0.357 185 M C -1.023 175.342 176.300 0.108 0.000 1.261 185 M CA -0.738 54.658 55.300 0.161 0.000 1.106 185 M CB 0.694 33.332 32.600 0.062 0.000 1.612 185 M HN 0.535 nan 8.290 nan 0.000 0.470 186 L N 5.522 126.724 121.223 -0.036 0.000 2.361 186 L HA 0.280 4.620 4.340 0.000 0.000 0.278 186 L C -0.664 176.090 176.870 -0.194 0.000 1.113 186 L CA 0.461 55.059 54.840 -0.403 0.000 0.849 186 L CB 0.202 41.885 42.059 -0.628 0.000 1.155 186 L HN 0.629 nan 8.230 nan 0.000 0.452 187 D N 7.644 127.938 120.400 -0.177 0.000 2.411 187 D HA 0.243 4.884 4.640 0.000 0.000 0.225 187 D C -1.804 174.427 176.300 -0.115 0.000 1.156 187 D CA -2.067 51.873 54.000 -0.101 0.000 0.874 187 D CB 1.536 42.300 40.800 -0.061 0.000 1.034 187 D HN 0.397 nan 8.370 nan 0.000 0.502 188 P HA -0.111 nan 4.420 nan 0.000 0.220 188 P C 1.123 178.386 177.300 -0.062 0.000 1.148 188 P CA 0.664 63.714 63.100 -0.082 0.000 0.803 188 P CB 0.203 31.869 31.700 -0.056 0.000 0.782 189 A N 0.631 123.422 122.820 -0.048 0.000 1.978 189 A HA -0.148 4.173 4.320 0.000 0.000 0.220 189 A C 2.057 179.619 177.584 -0.037 0.000 1.170 189 A CA 2.026 54.042 52.037 -0.035 0.000 0.636 189 A CB -1.285 17.699 19.000 -0.026 0.000 0.810 189 A HN 0.434 nan 8.150 nan 0.000 0.448 190 I N -6.176 114.365 120.570 -0.048 0.000 4.338 190 I HA 0.503 4.673 4.170 0.000 0.000 0.329 190 I C 0.985 177.067 176.117 -0.060 0.000 1.378 190 I CA 0.286 61.560 61.300 -0.043 0.000 1.170 190 I CB 0.023 38.005 38.000 -0.030 0.000 1.206 190 I HN 0.316 nan 8.210 nan 0.000 0.432 191 G N 2.294 111.038 108.800 -0.093 0.000 2.338 191 G HA2 -0.293 3.667 3.960 0.000 0.000 0.296 191 G HA3 -0.293 3.667 3.960 0.000 0.000 0.296 191 G C -0.379 174.438 174.900 -0.139 0.000 1.040 191 G CA 0.743 45.766 45.100 -0.128 0.000 1.004 191 G HN 0.622 nan 8.290 nan 0.000 0.509 192 E N -0.917 119.181 120.200 -0.170 0.000 2.246 192 E HA 0.654 5.004 4.350 0.000 0.000 0.266 192 E C -0.437 176.075 176.600 -0.147 0.000 0.880 192 E CA -0.998 55.343 56.400 -0.098 0.000 0.762 192 E CB 0.591 30.278 29.700 -0.021 0.000 1.180 192 E HN 0.093 nan 8.360 nan 0.000 0.416 193 F N 4.546 124.507 119.950 0.019 0.000 2.444 193 F HA 0.286 4.813 4.527 0.000 0.000 0.360 193 F C 0.149 176.038 175.800 0.148 0.000 1.106 193 F CA -0.331 57.707 58.000 0.064 0.000 1.170 193 F CB 0.453 39.444 39.000 -0.016 0.000 1.113 193 F HN 0.292 nan 8.300 nan 0.000 0.521 194 I N 5.229 125.986 120.570 0.313 0.000 2.377 194 I HA 0.155 4.325 4.170 0.000 0.000 0.293 194 I C -0.262 175.977 176.117 0.204 0.000 0.987 194 I CA -1.132 60.306 61.300 0.230 0.000 1.185 194 I CB 1.331 39.392 38.000 0.101 0.000 1.341 194 I HN 0.300 nan 8.210 nan 0.000 0.455 195 L N 8.491 129.797 121.223 0.139 0.000 2.530 195 L HA 0.069 4.409 4.340 0.000 0.000 0.273 195 L C 0.856 177.602 176.870 -0.207 0.000 1.141 195 L CA 0.615 55.293 54.840 -0.271 0.000 0.905 195 L CB 0.420 42.337 42.059 -0.237 0.000 1.202 195 L HN 0.548 nan 8.230 nan 0.000 0.473 196 V N 0.220 119.980 119.914 -0.256 0.000 3.455 196 V HA 0.445 4.565 4.120 0.000 0.000 0.250 196 V C 0.045 176.037 176.094 -0.171 0.000 1.230 196 V CA 0.207 62.417 62.300 -0.150 0.000 1.105 196 V CB 0.275 32.048 31.823 -0.082 0.000 0.850 196 V HN 0.688 nan 8.190 nan 0.000 0.461 197 D N 1.602 121.848 120.400 -0.256 0.000 2.542 197 D HA 0.419 5.059 4.640 0.000 0.000 0.252 197 D C -0.947 175.186 176.300 -0.277 0.000 1.222 197 D CA -0.182 53.689 54.000 -0.216 0.000 0.895 197 D CB 2.102 42.799 40.800 -0.172 0.000 1.207 197 D HN 0.364 nan 8.370 nan 0.000 0.558 198 K N 1.163 121.442 120.400 -0.201 0.000 2.183 198 K HA 0.152 4.472 4.320 0.000 0.000 0.274 198 K C -0.190 176.341 176.600 -0.115 0.000 1.009 198 K CA -0.590 55.590 56.287 -0.178 0.000 0.888 198 K CB 1.189 33.632 32.500 -0.095 0.000 1.078 198 K HN 0.285 nan 8.250 nan 0.000 0.459 199 D N 1.591 121.933 120.400 -0.097 0.000 2.735 199 D HA -0.156 4.484 4.640 0.000 0.000 0.235 199 D C -0.780 175.483 176.300 -0.062 0.000 1.175 199 D CA 0.338 54.311 54.000 -0.046 0.000 0.683 199 D CB -0.718 40.076 40.800 -0.009 0.000 1.008 199 D HN 0.142 nan 8.370 nan 0.000 0.416 200 V N 2.273 122.136 119.914 -0.085 0.000 2.655 200 V HA 0.104 4.224 4.120 0.000 0.000 0.300 200 V C 0.989 177.046 176.094 -0.062 0.000 1.044 200 V CA 0.339 62.589 62.300 -0.083 0.000 1.095 200 V CB 1.262 33.026 31.823 -0.099 0.000 0.952 200 V HN 0.125 nan 8.190 nan 0.000 0.485 201 K N 4.540 124.907 120.400 -0.055 0.000 2.324 201 K HA 0.541 4.861 4.320 0.000 0.000 0.253 201 K C -0.495 176.080 176.600 -0.042 0.000 0.932 201 K CA -0.757 55.505 56.287 -0.043 0.000 0.799 201 K CB 2.805 35.285 32.500 -0.032 0.000 1.154 201 K HN 0.613 nan 8.250 nan 0.000 0.425 202 I N 2.102 122.653 120.570 -0.032 0.000 2.519 202 I HA 0.048 4.218 4.170 0.000 0.000 0.287 202 I C 0.219 176.331 176.117 -0.008 0.000 1.047 202 I CA -0.280 61.006 61.300 -0.023 0.000 1.381 202 I CB 0.644 38.638 38.000 -0.009 0.000 1.417 202 I HN 0.372 nan 8.210 nan 0.000 0.540 203 K N 5.987 126.386 120.400 -0.002 0.000 2.518 203 K HA -0.096 4.224 4.320 0.000 0.000 0.276 203 K C 0.892 177.507 176.600 0.025 0.000 0.974 203 K CA 0.208 56.501 56.287 0.011 0.000 0.986 203 K CB 0.440 32.952 32.500 0.019 0.000 0.901 203 K HN 0.520 nan 8.250 nan 0.000 0.497 204 K N 1.770 122.186 120.400 0.027 0.000 2.074 204 K HA -0.176 4.144 4.320 0.000 0.000 0.209 204 K C 0.126 176.763 176.600 0.061 0.000 1.048 204 K CA 1.648 57.958 56.287 0.038 0.000 0.926 204 K CB 0.171 32.692 32.500 0.034 0.000 0.713 204 K HN 0.349 nan 8.250 nan 0.000 0.444 205 K N -0.936 119.502 120.400 0.063 0.000 2.501 205 K HA 0.321 4.641 4.320 0.000 0.000 0.252 205 K C -0.980 175.654 176.600 0.057 0.000 0.934 205 K CA -0.651 55.691 56.287 0.092 0.000 0.797 205 K CB 2.095 34.660 32.500 0.108 0.000 1.270 205 K HN 0.179 nan 8.250 nan 0.000 0.431 206 G N 1.332 110.170 108.800 0.064 0.000 2.705 206 G HA2 0.383 4.343 3.960 0.000 0.000 0.299 206 G HA3 0.383 4.343 3.960 0.000 0.000 0.299 206 G C -0.583 174.114 174.900 -0.337 0.000 1.315 206 G CA -0.529 44.544 45.100 -0.045 0.000 1.045 206 G HN 0.574 nan 8.290 nan 0.000 0.517 207 K N -0.574 119.531 120.400 -0.491 0.000 2.676 207 K HA 0.366 4.686 4.320 0.000 0.000 0.205 207 K C -0.648 175.547 176.600 -0.676 0.000 1.084 207 K CA 0.039 55.731 56.287 -0.991 0.000 1.057 207 K CB 0.689 32.885 32.500 -0.507 0.000 0.791 207 K HN 0.246 nan 8.250 nan 0.000 0.484 208 I N 1.183 121.577 120.570 -0.293 0.000 2.582 208 I HA 0.312 4.482 4.170 0.000 0.000 0.292 208 I C -0.888 175.434 176.117 0.342 0.000 1.066 208 I CA -1.403 59.910 61.300 0.021 0.000 1.053 208 I CB 1.543 39.515 38.000 -0.048 0.000 1.241 208 I HN 0.036 nan 8.210 nan 0.000 0.421 209 Y N 3.278 123.754 120.300 0.292 0.000 2.509 209 Y HA 0.810 5.360 4.550 0.000 0.000 0.341 209 Y C -0.489 175.515 175.900 0.174 0.000 1.038 209 Y CA -1.203 57.041 58.100 0.241 0.000 1.089 209 Y CB 1.834 40.393 38.460 0.165 0.000 1.241 209 Y HN 0.399 nan 8.280 nan 0.000 0.468 210 S N 5.394 121.253 115.700 0.265 0.000 2.775 210 S HA 0.738 5.208 4.470 0.000 0.000 0.277 210 S C -1.447 173.227 174.600 0.122 0.000 1.156 210 S CA -0.621 57.722 58.200 0.238 0.000 1.081 210 S CB -0.155 63.294 63.200 0.415 0.000 1.054 210 S HN 1.096 nan 8.310 nan 0.000 0.482 211 L N 2.225 123.431 121.223 -0.028 0.000 2.775 211 L HA 0.707 5.047 4.340 0.000 0.000 0.263 211 L C -1.260 175.083 176.870 -0.878 0.000 1.017 211 L CA -1.112 53.441 54.840 -0.478 0.000 0.891 211 L CB 1.586 43.455 42.059 -0.316 0.000 1.482 211 L HN 0.481 nan 8.230 nan 0.000 0.410 212 N N 1.271 119.242 118.700 -1.215 0.000 2.415 212 N HA 0.141 4.881 4.740 0.000 0.000 0.250 212 N C 0.147 175.533 175.510 -0.207 0.000 1.127 212 N CA 0.153 52.709 53.050 -0.824 0.000 0.945 212 N CB 0.704 38.841 38.487 -0.585 0.000 1.196 212 N HN 0.804 nan 8.380 nan 0.000 0.499 213 E N 1.531 121.664 120.200 -0.112 0.000 2.502 213 E HA 0.024 4.374 4.350 0.000 0.000 0.194 213 E C 1.417 177.928 176.600 -0.148 0.000 1.062 213 E CA 0.004 56.422 56.400 0.031 0.000 0.867 213 E CB 0.212 29.979 29.700 0.112 0.000 0.888 213 E HN 0.723 nan 8.360 nan 0.000 0.510 214 G N 0.420 109.080 108.800 -0.234 0.000 2.498 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 214 G C 0.772 175.379 174.900 -0.489 0.000 1.119 214 G CA 0.382 45.278 45.100 -0.340 0.000 0.766 214 G HN 0.263 nan 8.290 nan 0.000 0.552 215 Y N 0.617 120.682 120.300 -0.391 0.000 2.470 215 Y HA 0.459 5.009 4.550 0.000 0.000 0.284 215 Y C 2.454 177.652 175.900 -1.170 0.000 1.188 215 Y CA -0.561 57.197 58.100 -0.571 0.000 1.269 215 Y CB -0.051 38.166 38.460 -0.406 0.000 1.094 215 Y HN 0.211 nan 8.280 nan 0.000 0.518 216 A N 0.692 122.939 122.820 -0.954 0.000 1.927 216 A HA -0.295 4.025 4.320 0.000 0.000 0.220 216 A C 2.403 179.714 177.584 -0.454 0.000 1.185 216 A CA 1.942 53.462 52.037 -0.861 0.000 0.639 216 A CB -0.447 18.407 19.000 -0.243 0.000 0.820 216 A HN 0.400 nan 8.150 nan 0.000 0.451 217 K N -0.720 119.508 120.400 -0.286 0.000 2.160 217 K HA -0.218 4.102 4.320 0.000 0.000 0.206 217 K C 0.303 176.841 176.600 -0.103 0.000 1.047 217 K CA 1.837 58.040 56.287 -0.140 0.000 0.930 217 K CB -0.211 32.229 32.500 -0.100 0.000 0.720 217 K HN 0.431 nan 8.250 nan 0.000 0.450 218 D N -0.614 119.694 120.400 -0.152 0.000 2.349 218 D HA 0.043 4.683 4.640 0.000 0.000 0.214 218 D C -0.314 176.039 176.300 0.089 0.000 1.063 218 D CA 0.055 54.038 54.000 -0.029 0.000 0.847 218 D CB 0.020 40.828 40.800 0.015 0.000 0.933 218 D HN -0.035 nan 8.370 nan 0.000 0.513 219 F N 1.617 121.585 119.950 0.029 0.000 2.495 219 F HA 0.120 4.647 4.527 0.000 0.000 0.365 219 F C 1.269 177.067 175.800 -0.003 0.000 1.090 219 F CA -1.608 56.400 58.000 0.013 0.000 1.235 219 F CB -0.097 38.909 39.000 0.009 0.000 1.119 219 F HN -0.205 nan 8.300 nan 0.000 0.562 220 D N 4.761 125.287 120.400 0.209 0.000 2.667 220 D HA -0.087 4.553 4.640 0.000 0.000 0.226 220 D C -1.580 174.715 176.300 -0.009 0.000 1.137 220 D CA -0.351 53.690 54.000 0.068 0.000 0.855 220 D CB 0.778 41.617 40.800 0.065 0.000 1.194 220 D HN 0.218 nan 8.370 nan 0.000 0.492 221 P HA -0.127 nan 4.420 nan 0.000 0.219 221 P C 0.588 177.553 177.300 -0.558 0.000 1.146 221 P CA 1.394 64.336 63.100 -0.264 0.000 0.808 221 P CB 0.117 31.670 31.700 -0.245 0.000 0.779 222 A N -0.643 121.847 122.820 -0.550 0.000 1.872 222 A HA -0.116 4.204 4.320 0.000 0.000 0.214 222 A C 2.323 179.817 177.584 -0.149 0.000 1.187 222 A CA 1.538 53.291 52.037 -0.473 0.000 0.614 222 A CB -1.586 17.205 19.000 -0.348 0.000 0.826 222 A HN 0.004 nan 8.150 nan 0.000 0.442 223 V N 0.088 119.993 119.914 -0.015 0.000 2.255 223 V HA -0.266 3.854 4.120 0.000 0.000 0.247 223 V C 2.771 178.826 176.094 -0.064 0.000 1.051 223 V CA 2.578 64.882 62.300 0.006 0.000 1.018 223 V CB -1.401 30.249 31.823 -0.288 0.000 0.641 223 V HN 0.626 nan 8.190 nan 0.000 0.445 224 T N -0.279 114.250 114.554 -0.041 0.000 2.624 224 T HA -0.331 4.019 4.350 0.000 0.000 0.268 224 T C 1.860 176.553 174.700 -0.012 0.000 1.041 224 T CA 2.213 64.330 62.100 0.029 0.000 1.159 224 T CB -0.324 68.578 68.868 0.057 0.000 0.863 224 T HN 0.724 nan 8.240 nan 0.000 0.434 225 E N -0.414 119.760 120.200 -0.044 0.000 2.106 225 E HA -0.161 4.190 4.350 0.000 0.000 0.192 225 E C 2.089 178.692 176.600 0.005 0.000 0.984 225 E CA 0.716 57.111 56.400 -0.010 0.000 0.806 225 E CB -0.269 29.451 29.700 0.033 0.000 0.750 225 E HN 0.645 nan 8.360 nan 0.000 0.458 226 Y N 1.104 121.355 120.300 -0.083 0.000 2.181 226 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 226 Y C 1.914 177.720 175.900 -0.155 0.000 1.146 226 Y CA 1.484 59.542 58.100 -0.070 0.000 1.164 226 Y CB -0.044 38.457 38.460 0.068 0.000 0.982 226 Y HN 0.098 nan 8.280 nan 0.000 0.515 227 I N 0.347 120.783 120.570 -0.224 0.000 2.202 227 I HA -0.279 3.891 4.170 0.000 0.000 0.242 227 I C 2.256 178.167 176.117 -0.343 0.000 1.091 227 I CA 1.273 62.317 61.300 -0.426 0.000 1.368 227 I CB -1.581 36.256 38.000 -0.271 0.000 1.058 227 I HN 0.327 nan 8.210 nan 0.000 0.410 228 Q N 0.730 120.449 119.800 -0.135 0.000 2.135 228 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 228 Q C 2.348 178.335 176.000 -0.021 0.000 0.981 228 Q CA 1.336 57.143 55.803 0.006 0.000 0.856 228 Q CB -0.428 28.320 28.738 0.017 0.000 0.902 228 Q HN 0.539 nan 8.270 nan 0.000 0.425 229 R N 0.252 120.653 120.500 -0.166 0.000 2.152 229 R HA -0.075 4.265 4.340 0.000 0.000 0.232 229 R C 2.085 178.194 176.300 -0.318 0.000 1.117 229 R CA 0.739 56.718 56.100 -0.201 0.000 0.981 229 R CB 0.077 30.235 30.300 -0.237 0.000 0.870 229 R HN 0.061 nan 8.270 nan 0.000 0.451 230 K N 0.706 120.795 120.400 -0.518 0.000 2.116 230 K HA -0.040 4.280 4.320 0.000 0.000 0.203 230 K C 1.747 178.187 176.600 -0.266 0.000 1.052 230 K CA 1.178 57.117 56.287 -0.581 0.000 0.952 230 K CB 0.075 32.045 32.500 -0.885 0.000 0.729 230 K HN 0.152 nan 8.250 nan 0.000 0.446 231 K N -0.623 119.631 120.400 -0.243 0.000 2.243 231 K HA 0.075 4.395 4.320 0.000 0.000 0.201 231 K C 0.033 176.292 176.600 -0.568 0.000 1.051 231 K CA 0.560 56.659 56.287 -0.314 0.000 0.970 231 K CB 0.252 32.579 32.500 -0.288 0.000 0.755 231 K HN -0.037 nan 8.250 nan 0.000 0.465 232 F N 1.182 121.087 119.950 -0.074 0.000 2.660 232 F HA 0.286 4.813 4.527 0.000 0.000 0.352 232 F C -2.567 173.197 175.800 -0.059 0.000 1.257 232 F CA -2.575 55.396 58.000 -0.048 0.000 1.200 232 F CB 1.076 40.049 39.000 -0.044 0.000 1.473 232 F HN -0.264 nan 8.300 nan 0.000 0.561 233 P HA 0.111 nan 4.420 nan 0.000 0.268 233 P C -1.960 175.370 177.300 0.050 0.000 1.204 233 P CA -0.950 62.163 63.100 0.022 0.000 0.768 233 P CB 0.663 32.376 31.700 0.022 0.000 0.842 234 P HA -0.118 nan 4.420 nan 0.000 0.216 234 P C 0.773 178.091 177.300 0.030 0.000 1.153 234 P CA 1.333 64.452 63.100 0.030 0.000 0.844 234 P CB -0.176 31.533 31.700 0.016 0.000 0.787 235 D N -1.319 119.098 120.400 0.028 0.000 2.338 235 D HA -0.106 4.534 4.640 0.000 0.000 0.239 235 D C 0.361 176.680 176.300 0.031 0.000 1.095 235 D CA -0.007 54.010 54.000 0.028 0.000 0.888 235 D CB -1.493 39.325 40.800 0.030 0.000 0.899 235 D HN 0.197 nan 8.370 nan 0.000 0.525 236 N N -0.597 118.124 118.700 0.035 0.000 2.878 236 N HA -0.198 4.542 4.740 0.000 0.000 0.247 236 N C -0.494 175.036 175.510 0.033 0.000 1.021 236 N CA 0.605 53.675 53.050 0.034 0.000 0.873 236 N CB -1.047 37.457 38.487 0.028 0.000 1.128 236 N HN 0.463 nan 8.380 nan 0.000 0.571 237 S N -0.223 115.501 115.700 0.040 0.000 2.624 237 S HA 0.641 5.111 4.470 0.000 0.000 0.263 237 S C 0.638 175.266 174.600 0.045 0.000 1.287 237 S CA -0.137 58.091 58.200 0.047 0.000 0.990 237 S CB 1.773 65.013 63.200 0.068 0.000 0.950 237 S HN 0.425 nan 8.310 nan 0.000 0.561 238 A N 1.741 124.588 122.820 0.044 0.000 2.462 238 A HA 0.559 4.879 4.320 0.000 0.000 0.243 238 A C -2.219 175.410 177.584 0.074 0.000 1.076 238 A CA -1.288 50.770 52.037 0.035 0.000 0.773 238 A CB -1.028 17.980 19.000 0.015 0.000 1.010 238 A HN 0.707 nan 8.150 nan 0.000 0.493 239 P HA 0.190 nan 4.420 nan 0.000 0.272 239 P C -0.756 176.672 177.300 0.214 0.000 1.230 239 P CA -0.044 63.108 63.100 0.087 0.000 0.788 239 P CB 0.156 31.838 31.700 -0.031 0.000 0.949 240 Y N 0.318 120.638 120.300 0.033 0.000 2.497 240 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 240 Y C 1.745 177.691 175.900 0.075 0.000 1.199 240 Y CA 0.225 58.382 58.100 0.096 0.000 1.425 240 Y CB -0.389 38.215 38.460 0.240 0.000 1.291 240 Y HN 0.393 nan 8.280 nan 0.000 0.562 241 G N 0.922 109.761 108.800 0.065 0.000 2.503 241 G HA2 0.491 4.451 3.960 0.000 0.000 0.257 241 G HA3 0.491 4.451 3.960 0.000 0.000 0.257 241 G C -0.890 173.884 174.900 -0.211 0.000 1.214 241 G CA -0.246 44.822 45.100 -0.054 0.000 0.839 241 G HN 0.825 nan 8.290 nan 0.000 0.559 242 A N 1.829 124.455 122.820 -0.322 0.000 2.324 242 A HA 0.873 5.193 4.320 0.000 0.000 0.330 242 A C 0.011 177.432 177.584 -0.273 0.000 1.165 242 A CA -0.745 50.928 52.037 -0.606 0.000 0.813 242 A CB 1.113 19.780 19.000 -0.555 0.000 1.197 242 A HN 0.561 nan 8.150 nan 0.000 0.484 243 R N 0.892 121.271 120.500 -0.201 0.000 2.522 243 R HA 0.332 4.672 4.340 0.000 0.000 0.283 243 R C -2.317 174.059 176.300 0.128 0.000 1.074 243 R CA -0.383 55.700 56.100 -0.028 0.000 0.925 243 R CB 1.508 31.797 30.300 -0.019 0.000 1.205 243 R HN 0.763 nan 8.270 nan 0.000 0.436 244 Y N 2.542 122.839 120.300 -0.004 0.000 2.475 244 Y HA 0.162 4.712 4.550 0.000 0.000 0.343 244 Y C 0.689 176.629 175.900 0.068 0.000 1.068 244 Y CA -0.488 57.647 58.100 0.058 0.000 1.307 244 Y CB 0.960 39.447 38.460 0.045 0.000 1.097 244 Y HN 0.354 nan 8.280 nan 0.000 0.530 245 V N 3.287 123.082 119.914 -0.198 0.000 2.343 245 V HA -0.065 4.056 4.120 0.000 0.000 0.247 245 V C 1.745 177.663 176.094 -0.294 0.000 1.051 245 V CA 2.202 64.398 62.300 -0.173 0.000 1.036 245 V CB -0.978 30.779 31.823 -0.108 0.000 0.654 245 V HN 1.198 nan 8.190 nan 0.000 0.451 246 G N -0.021 108.366 108.800 -0.689 0.000 2.131 246 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 246 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 246 G C 0.239 175.048 174.900 -0.151 0.000 0.990 246 G CA 0.295 45.094 45.100 -0.502 0.000 0.671 246 G HN 0.792 nan 8.290 nan 0.000 0.521 247 S N -0.480 115.124 115.700 -0.161 0.000 2.733 247 S HA 0.598 5.068 4.470 0.000 0.000 0.294 247 S C 1.249 175.788 174.600 -0.102 0.000 1.149 247 S CA 0.391 58.554 58.200 -0.061 0.000 1.034 247 S CB 1.036 64.210 63.200 -0.043 0.000 1.015 247 S HN 0.427 nan 8.310 nan 0.000 0.486 248 M N 4.576 124.135 119.600 -0.068 0.000 2.082 248 M HA -0.106 4.374 4.480 0.000 0.000 0.258 248 M C 1.289 177.379 176.300 -0.350 0.000 1.069 248 M CA 2.237 57.420 55.300 -0.194 0.000 1.102 248 M CB -0.312 32.222 32.600 -0.109 0.000 1.336 248 M HN 0.688 nan 8.290 nan 0.000 0.404 249 V N 0.570 120.315 119.914 -0.283 0.000 2.343 249 V HA -0.260 3.860 4.120 0.000 0.000 0.247 249 V C 2.642 178.530 176.094 -0.344 0.000 1.051 249 V CA 1.908 63.956 62.300 -0.419 0.000 1.036 249 V CB -1.657 29.974 31.823 -0.320 0.000 0.654 249 V HN 0.640 nan 8.190 nan 0.000 0.451 250 A N -0.038 122.665 122.820 -0.194 0.000 1.858 250 A HA -0.245 4.075 4.320 0.000 0.000 0.216 250 A C 2.072 179.599 177.584 -0.094 0.000 1.190 250 A CA 1.995 53.975 52.037 -0.094 0.000 0.617 250 A CB -0.656 18.309 19.000 -0.059 0.000 0.827 250 A HN 0.530 nan 8.150 nan 0.000 0.443 251 D N -0.230 120.068 120.400 -0.171 0.000 2.117 251 D HA -0.105 4.535 4.640 0.000 0.000 0.197 251 D C 2.138 178.292 176.300 -0.243 0.000 0.987 251 D CA 1.588 55.499 54.000 -0.148 0.000 0.829 251 D CB -0.377 40.371 40.800 -0.088 0.000 0.961 251 D HN 0.220 nan 8.370 nan 0.000 0.460 252 V N 0.690 120.325 119.914 -0.465 0.000 2.343 252 V HA -0.246 3.874 4.120 0.000 0.000 0.247 252 V C 2.341 178.327 176.094 -0.181 0.000 1.051 252 V CA 1.696 63.760 62.300 -0.393 0.000 1.036 252 V CB -0.619 30.900 31.823 -0.506 0.000 0.654 252 V HN 0.216 nan 8.190 nan 0.000 0.451 253 H N 0.518 119.427 119.070 -0.269 0.000 2.353 253 H HA -0.140 4.416 4.556 0.000 0.000 0.300 253 H C 2.471 177.786 175.328 -0.021 0.000 1.090 253 H CA 2.195 58.194 56.048 -0.081 0.000 1.327 253 H CB -0.122 29.618 29.762 -0.036 0.000 1.383 253 H HN 0.214 nan 8.280 nan 0.000 0.508 254 R N -0.441 120.041 120.500 -0.029 0.000 2.081 254 R HA -0.123 4.217 4.340 0.000 0.000 0.235 254 R C 1.810 178.129 176.300 0.030 0.000 1.131 254 R CA 1.896 58.010 56.100 0.024 0.000 0.960 254 R CB -0.350 30.030 30.300 0.134 0.000 0.856 254 R HN 0.386 nan 8.270 nan 0.000 0.436 255 T N 1.951 116.516 114.554 0.019 0.000 2.720 255 T HA -0.178 4.173 4.350 0.000 0.000 0.268 255 T C 1.692 176.389 174.700 -0.004 0.000 1.037 255 T CA 1.326 63.455 62.100 0.047 0.000 1.144 255 T CB -0.242 68.664 68.868 0.064 0.000 0.864 255 T HN 0.170 nan 8.240 nan 0.000 0.444 256 L N 1.076 122.255 121.223 -0.073 0.000 2.017 256 L HA 0.004 4.344 4.340 0.000 0.000 0.208 256 L C 2.416 179.185 176.870 -0.169 0.000 1.073 256 L CA 1.531 56.312 54.840 -0.098 0.000 0.745 256 L CB -0.654 41.361 42.059 -0.074 0.000 0.894 256 L HN 0.070 nan 8.230 nan 0.000 0.432 257 V N -1.451 118.279 119.914 -0.306 0.000 2.379 257 V HA -0.232 3.888 4.120 0.000 0.000 0.245 257 V C 1.885 177.757 176.094 -0.371 0.000 1.044 257 V CA 1.585 63.631 62.300 -0.423 0.000 1.036 257 V CB -0.570 30.865 31.823 -0.646 0.000 0.664 257 V HN 0.448 nan 8.190 nan 0.000 0.453 258 Y N 0.047 120.288 120.300 -0.098 0.000 2.449 258 Y HA 0.518 5.068 4.550 0.000 0.000 0.254 258 Y C 1.415 177.285 175.900 -0.050 0.000 1.140 258 Y CA 0.180 58.240 58.100 -0.067 0.000 1.272 258 Y CB 0.044 38.468 38.460 -0.060 0.000 1.114 258 Y HN 0.330 nan 8.280 nan 0.000 0.525 259 G N -0.194 108.660 108.800 0.090 0.000 2.828 259 G HA2 0.291 4.252 3.960 0.000 0.000 0.463 259 G HA3 0.291 4.252 3.960 0.000 0.000 0.463 259 G C 0.218 175.178 174.900 0.100 0.000 1.394 259 G CA -0.338 44.807 45.100 0.074 0.000 0.862 259 G HN 1.159 nan 8.290 nan 0.000 0.540 260 G N -1.418 107.455 108.800 0.121 0.000 2.384 260 G HA2 0.408 4.368 3.960 0.000 0.000 0.204 260 G HA3 0.408 4.368 3.960 0.000 0.000 0.204 260 G C -0.534 174.506 174.900 0.234 0.000 1.237 260 G CA 0.151 45.368 45.100 0.195 0.000 1.060 260 G HN 2.173 nan 8.290 nan 0.000 0.514 261 I N -0.410 120.337 120.570 0.295 0.000 2.686 261 I HA 0.769 4.939 4.170 0.000 0.000 0.295 261 I C -1.411 174.885 176.117 0.298 0.000 1.114 261 I CA -1.260 60.199 61.300 0.264 0.000 1.038 261 I CB 1.887 40.057 38.000 0.283 0.000 1.238 261 I HN 0.808 nan 8.210 nan 0.000 0.420 262 F N 7.870 127.867 119.950 0.079 0.000 2.507 262 F HA 0.749 5.276 4.527 0.000 0.000 0.325 262 F C -1.997 173.816 175.800 0.021 0.000 1.116 262 F CA -0.567 57.486 58.000 0.088 0.000 0.930 262 F CB 1.387 40.437 39.000 0.084 0.000 1.146 262 F HN 0.172 nan 8.300 nan 0.000 0.447 263 L N 6.752 127.564 121.223 -0.686 0.000 2.386 263 L HA 0.421 4.761 4.340 0.000 0.000 0.271 263 L C -1.583 174.841 176.870 -0.744 0.000 0.993 263 L CA -0.731 53.741 54.840 -0.614 0.000 0.819 263 L CB 1.838 43.629 42.059 -0.447 0.000 1.294 263 L HN 0.591 nan 8.230 nan 0.000 0.414 264 Y N 4.297 124.298 120.300 -0.497 0.000 2.592 264 Y HA 0.444 4.994 4.550 0.000 0.000 0.354 264 Y C -2.527 173.275 175.900 -0.164 0.000 1.063 264 Y CA -2.586 55.357 58.100 -0.262 0.000 1.205 264 Y CB 0.882 39.278 38.460 -0.107 0.000 1.106 264 Y HN 0.387 nan 8.280 nan 0.000 0.649 265 P HA 0.251 nan 4.420 nan 0.000 0.274 265 P C -0.475 176.897 177.300 0.120 0.000 1.256 265 P CA -0.352 62.762 63.100 0.024 0.000 0.795 265 P CB 1.001 32.660 31.700 -0.068 0.000 1.038 266 A N 1.853 124.722 122.820 0.082 0.000 2.524 266 A HA 0.080 4.400 4.320 0.000 0.000 0.250 266 A C 0.840 178.466 177.584 0.070 0.000 1.078 266 A CA -0.376 51.697 52.037 0.061 0.000 0.761 266 A CB -0.932 18.098 19.000 0.050 0.000 1.012 266 A HN 0.621 nan 8.150 nan 0.000 0.500 267 N N 2.995 121.685 118.700 -0.017 0.000 2.918 267 N HA 0.091 4.831 4.740 0.000 0.000 0.247 267 N C -0.042 175.453 175.510 -0.025 0.000 1.117 267 N CA -0.485 52.530 53.050 -0.058 0.000 1.005 267 N CB 0.803 39.033 38.487 -0.427 0.000 1.297 267 N HN 0.669 nan 8.380 nan 0.000 0.513 268 K N 0.658 121.077 120.400 0.032 0.000 2.525 268 K HA -0.206 4.114 4.320 0.000 0.000 0.199 268 K C 1.434 178.045 176.600 0.018 0.000 1.047 268 K CA 1.023 57.327 56.287 0.029 0.000 0.930 268 K CB 0.055 32.580 32.500 0.042 0.000 0.763 268 K HN 0.450 nan 8.250 nan 0.000 0.492 269 K N 0.498 120.907 120.400 0.015 0.000 2.487 269 K HA 0.022 4.342 4.320 0.000 0.000 0.192 269 K C -0.343 176.262 176.600 0.009 0.000 1.027 269 K CA 0.416 56.716 56.287 0.022 0.000 1.054 269 K CB 0.396 32.923 32.500 0.046 0.000 0.824 269 K HN -0.125 nan 8.250 nan 0.000 0.510 270 S N 1.309 116.996 115.700 -0.021 0.000 2.312 270 S HA 0.201 4.671 4.470 0.000 0.000 0.173 270 S C -2.360 172.227 174.600 -0.022 0.000 1.488 270 S CA -0.923 57.262 58.200 -0.026 0.000 1.239 270 S CB 1.596 64.771 63.200 -0.042 0.000 1.215 270 S HN 0.155 nan 8.310 nan 0.000 0.438 271 P HA 0.130 nan 4.420 nan 0.000 0.240 271 P C 0.257 177.564 177.300 0.011 0.000 1.190 271 P CA 0.491 63.597 63.100 0.009 0.000 0.781 271 P CB -0.010 31.699 31.700 0.014 0.000 0.931 272 N N -0.390 118.309 118.700 -0.002 0.000 2.270 272 N HA 0.309 5.049 4.740 0.000 0.000 0.198 272 N C 0.566 176.064 175.510 -0.019 0.000 1.117 272 N CA 0.304 53.351 53.050 -0.005 0.000 0.845 272 N CB 0.368 38.850 38.487 -0.008 0.000 0.980 272 N HN 0.100 nan 8.380 nan 0.000 0.486 273 G N 0.936 109.722 108.800 -0.024 0.000 2.661 273 G HA2 -0.222 3.738 3.960 0.000 0.000 0.685 273 G HA3 -0.222 3.738 3.960 0.000 0.000 0.685 273 G C -0.107 174.719 174.900 -0.123 0.000 1.298 273 G CA -0.504 44.566 45.100 -0.050 0.000 0.855 273 G HN 0.103 nan 8.290 nan 0.000 0.560 274 K N -0.952 119.283 120.400 -0.274 0.000 2.329 274 K HA 0.272 4.592 4.320 0.000 0.000 0.198 274 K C 1.213 177.620 176.600 -0.321 0.000 1.085 274 K CA 0.036 56.105 56.287 -0.362 0.000 0.961 274 K CB -0.015 32.087 32.500 -0.663 0.000 0.971 274 K HN 0.501 nan 8.250 nan 0.000 0.502 275 L N 3.677 124.684 121.223 -0.359 0.000 2.397 275 L HA 0.204 4.544 4.340 0.000 0.000 0.271 275 L C 0.287 177.058 176.870 -0.166 0.000 1.148 275 L CA -0.662 54.051 54.840 -0.212 0.000 0.825 275 L CB 0.621 42.603 42.059 -0.127 0.000 1.117 275 L HN 0.026 nan 8.230 nan 0.000 0.456 276 R N 2.302 122.682 120.500 -0.199 0.000 2.389 276 R HA 0.077 4.417 4.340 0.000 0.000 0.295 276 R C 0.781 176.882 176.300 -0.333 0.000 1.075 276 R CA -0.480 55.419 56.100 -0.335 0.000 1.005 276 R CB 0.784 30.673 30.300 -0.684 0.000 0.987 276 R HN 0.528 nan 8.270 nan 0.000 0.452 277 L N 3.916 124.988 121.223 -0.252 0.000 1.994 277 L HA -0.136 4.204 4.340 0.000 0.000 0.208 277 L C 1.943 178.715 176.870 -0.164 0.000 1.071 277 L CA 1.798 56.544 54.840 -0.157 0.000 0.745 277 L CB -0.399 41.602 42.059 -0.096 0.000 0.892 277 L HN 0.646 nan 8.230 nan 0.000 0.431 278 L N -1.344 119.737 121.223 -0.237 0.000 2.056 278 L HA -0.191 4.149 4.340 0.000 0.000 0.207 278 L C 1.721 178.618 176.870 0.046 0.000 1.078 278 L CA 1.576 56.381 54.840 -0.058 0.000 0.749 278 L CB -0.384 41.682 42.059 0.012 0.000 0.901 278 L HN 0.567 nan 8.230 nan 0.000 0.433 279 Y N -4.032 116.303 120.300 0.057 0.000 2.626 279 Y HA 0.375 4.925 4.550 0.000 0.000 0.248 279 Y C 1.429 177.362 175.900 0.055 0.000 1.147 279 Y CA -0.603 57.538 58.100 0.069 0.000 1.219 279 Y CB -0.246 38.251 38.460 0.063 0.000 1.279 279 Y HN 0.009 nan 8.280 nan 0.000 0.541 280 E N -0.192 119.955 120.200 -0.089 0.000 2.629 280 E HA 0.064 4.414 4.350 0.000 0.000 0.197 280 E C 1.411 177.994 176.600 -0.028 0.000 0.955 280 E CA 0.798 57.185 56.400 -0.022 0.000 1.191 280 E CB -0.270 29.407 29.700 -0.037 0.000 1.175 280 E HN 0.327 nan 8.360 nan 0.000 0.501 281 C N 1.553 120.823 119.300 -0.050 0.000 2.453 281 C HA -0.035 4.425 4.460 0.000 0.000 0.277 281 C C 2.424 177.423 174.990 0.016 0.000 1.262 281 C CA 0.920 59.933 59.018 -0.009 0.000 1.718 281 C CB -1.230 26.499 27.740 -0.018 0.000 2.031 281 C HN 0.444 nan 8.230 nan 0.000 0.480 282 N N 1.191 119.903 118.700 0.021 0.000 2.058 282 N HA -0.112 4.628 4.740 0.000 0.000 0.191 282 N C -1.018 174.527 175.510 0.059 0.000 1.037 282 N CA 1.400 54.487 53.050 0.061 0.000 0.848 282 N CB -0.853 37.695 38.487 0.101 0.000 1.021 282 N HN 0.402 nan 8.380 nan 0.000 0.422 283 P HA -0.145 nan 4.420 nan 0.000 0.215 283 P C 1.165 178.498 177.300 0.055 0.000 1.153 283 P CA 1.261 64.348 63.100 -0.023 0.000 0.853 283 P CB 0.096 31.756 31.700 -0.067 0.000 0.788 284 M N -1.023 118.602 119.600 0.042 0.000 2.132 284 M HA -0.049 4.431 4.480 0.000 0.000 0.263 284 M C 2.167 178.503 176.300 0.061 0.000 1.065 284 M CA 1.744 57.069 55.300 0.041 0.000 1.122 284 M CB -2.145 30.430 32.600 -0.040 0.000 1.365 284 M HN -0.118 nan 8.290 nan 0.000 0.411 285 A N -0.731 122.128 122.820 0.065 0.000 1.908 285 A HA -0.240 4.080 4.320 0.000 0.000 0.218 285 A C 2.228 179.861 177.584 0.082 0.000 1.181 285 A CA 1.667 53.743 52.037 0.065 0.000 0.627 285 A CB -1.233 17.807 19.000 0.066 0.000 0.818 285 A HN 0.504 nan 8.150 nan 0.000 0.445 286 Y N 0.426 120.717 120.300 -0.015 0.000 2.070 286 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 286 Y C 2.493 178.378 175.900 -0.025 0.000 1.148 286 Y CA 2.188 60.272 58.100 -0.026 0.000 1.125 286 Y CB -0.424 38.002 38.460 -0.058 0.000 0.975 286 Y HN 0.079 nan 8.280 nan 0.000 0.492 287 V N 0.332 120.319 119.914 0.122 0.000 2.250 287 V HA -0.455 3.665 4.120 0.000 0.000 0.250 287 V C 2.462 178.543 176.094 -0.021 0.000 1.060 287 V CA 2.286 64.609 62.300 0.039 0.000 1.030 287 V CB -0.745 31.152 31.823 0.122 0.000 0.643 287 V HN 0.485 nan 8.190 nan 0.000 0.445 288 M N -0.649 118.955 119.600 0.007 0.000 2.073 288 M HA -0.213 4.267 4.480 0.000 0.000 0.258 288 M C 2.226 178.500 176.300 -0.043 0.000 1.070 288 M CA 1.857 57.153 55.300 -0.006 0.000 1.103 288 M CB -1.282 31.325 32.600 0.012 0.000 1.321 288 M HN 0.476 nan 8.290 nan 0.000 0.405 289 E N -0.420 119.736 120.200 -0.074 0.000 2.072 289 E HA -0.170 4.180 4.350 0.000 0.000 0.191 289 E C 1.953 178.467 176.600 -0.144 0.000 0.985 289 E CA 0.755 57.095 56.400 -0.100 0.000 0.801 289 E CB -0.034 29.601 29.700 -0.108 0.000 0.750 289 E HN 0.350 nan 8.360 nan 0.000 0.452 290 K N 0.332 120.594 120.400 -0.230 0.000 2.280 290 K HA -0.066 4.254 4.320 0.000 0.000 0.202 290 K C 1.582 178.113 176.600 -0.114 0.000 1.047 290 K CA 0.788 56.945 56.287 -0.216 0.000 0.942 290 K CB -0.067 32.245 32.500 -0.312 0.000 0.739 290 K HN 0.041 nan 8.250 nan 0.000 0.457 291 A N 0.130 122.899 122.820 -0.085 0.000 2.337 291 A HA 0.356 4.676 4.320 0.000 0.000 0.227 291 A C 1.162 178.721 177.584 -0.041 0.000 1.259 291 A CA 0.638 52.642 52.037 -0.055 0.000 0.870 291 A CB -0.278 18.697 19.000 -0.042 0.000 0.927 291 A HN 0.324 nan 8.150 nan 0.000 0.497 292 G N -1.611 107.163 108.800 -0.044 0.000 2.143 292 G HA2 -0.055 3.905 3.960 0.000 0.000 0.248 292 G HA3 -0.055 3.905 3.960 0.000 0.000 0.248 292 G C 0.655 175.546 174.900 -0.015 0.000 0.991 292 G CA 0.458 45.541 45.100 -0.028 0.000 0.689 292 G HN 1.355 nan 8.290 nan 0.000 0.522 293 G N -1.328 107.462 108.800 -0.017 0.000 2.613 293 G HA2 0.811 4.771 3.960 0.000 0.000 0.303 293 G HA3 0.811 4.771 3.960 0.000 0.000 0.303 293 G C -0.084 174.815 174.900 -0.002 0.000 1.312 293 G CA -0.833 44.267 45.100 -0.000 0.000 1.036 293 G HN 0.390 nan 8.290 nan 0.000 0.513 294 M N -0.687 118.919 119.600 0.010 0.000 2.761 294 M HA 0.683 5.164 4.480 0.000 0.000 0.305 294 M C -0.638 175.665 176.300 0.005 0.000 1.235 294 M CA -0.892 54.411 55.300 0.005 0.000 0.850 294 M CB 2.810 35.415 32.600 0.009 0.000 1.744 294 M HN 0.674 nan 8.290 nan 0.000 0.480 295 A N 1.086 123.904 122.820 -0.002 0.000 2.513 295 A HA 0.618 4.938 4.320 0.000 0.000 0.285 295 A C -0.994 176.579 177.584 -0.019 0.000 1.047 295 A CA -0.513 51.522 52.037 -0.004 0.000 0.864 295 A CB 1.420 20.430 19.000 0.017 0.000 1.373 295 A HN 0.731 nan 8.150 nan 0.000 0.403 296 T N 0.096 114.619 114.554 -0.052 0.000 2.916 296 T HA 0.647 4.997 4.350 0.000 0.000 0.292 296 T C 1.136 175.781 174.700 -0.091 0.000 1.064 296 T CA 0.518 62.578 62.100 -0.068 0.000 1.011 296 T CB 1.558 70.383 68.868 -0.071 0.000 1.152 296 T HN 1.354 nan 8.240 nan 0.000 0.510 297 T N -0.744 113.756 114.554 -0.090 0.000 3.086 297 T HA 0.448 4.798 4.350 0.000 0.000 0.250 297 T C 1.563 176.176 174.700 -0.145 0.000 1.074 297 T CA 0.985 63.032 62.100 -0.088 0.000 0.988 297 T CB -0.098 68.741 68.868 -0.050 0.000 0.988 297 T HN 1.419 nan 8.240 nan 0.000 0.530 298 G N 2.028 110.682 108.800 -0.244 0.000 2.490 298 G HA2 -0.328 3.632 3.960 0.000 0.000 0.214 298 G HA3 -0.328 3.632 3.960 0.000 0.000 0.214 298 G C 0.847 175.319 174.900 -0.712 0.000 1.151 298 G CA 0.543 45.237 45.100 -0.677 0.000 0.684 298 G HN 0.643 nan 8.290 nan 0.000 0.518 299 K N 1.539 121.768 120.400 -0.286 0.000 2.202 299 K HA 0.251 4.571 4.320 0.000 0.000 0.201 299 K C 1.016 177.587 176.600 -0.049 0.000 1.051 299 K CA 1.415 57.653 56.287 -0.082 0.000 0.977 299 K CB 0.031 32.545 32.500 0.023 0.000 0.792 299 K HN 0.694 nan 8.250 nan 0.000 0.469 300 E N -0.802 119.365 120.200 -0.054 0.000 2.459 300 E HA 0.478 4.828 4.350 0.000 0.000 0.275 300 E C -1.485 175.097 176.600 -0.029 0.000 0.987 300 E CA -1.206 55.178 56.400 -0.026 0.000 0.828 300 E CB 1.067 30.764 29.700 -0.006 0.000 1.428 300 E HN 0.048 nan 8.360 nan 0.000 0.457 301 A N 0.750 123.564 122.820 -0.010 0.000 2.407 301 A HA 0.282 4.603 4.320 0.000 0.000 0.248 301 A C 1.099 178.685 177.584 0.004 0.000 1.082 301 A CA -0.416 51.619 52.037 -0.004 0.000 0.785 301 A CB 0.629 19.634 19.000 0.008 0.000 1.020 301 A HN 0.453 nan 8.150 nan 0.000 0.489 302 V N 2.512 122.430 119.914 0.006 0.000 2.343 302 V HA -0.240 3.880 4.120 0.000 0.000 0.247 302 V C 2.241 178.356 176.094 0.036 0.000 1.051 302 V CA 2.181 64.490 62.300 0.015 0.000 1.036 302 V CB -0.844 30.991 31.823 0.019 0.000 0.654 302 V HN 0.792 nan 8.190 nan 0.000 0.451 303 L N -0.257 120.998 121.223 0.053 0.000 2.549 303 L HA -0.091 4.250 4.340 0.000 0.000 0.229 303 L C 1.688 178.600 176.870 0.070 0.000 1.158 303 L CA 0.843 55.733 54.840 0.083 0.000 0.842 303 L CB -0.463 41.659 42.059 0.105 0.000 0.952 303 L HN 0.347 nan 8.230 nan 0.000 0.452 304 D N -0.802 119.625 120.400 0.044 0.000 2.367 304 D HA 0.060 4.700 4.640 0.000 0.000 0.207 304 D C 0.673 176.988 176.300 0.025 0.000 1.034 304 D CA 0.281 54.302 54.000 0.035 0.000 0.861 304 D CB 0.510 41.325 40.800 0.025 0.000 0.943 304 D HN -0.011 nan 8.370 nan 0.000 0.515 305 V N 2.512 122.438 119.914 0.020 0.000 2.485 305 V HA 0.001 4.122 4.120 0.000 0.000 0.287 305 V C 0.784 176.882 176.094 0.005 0.000 1.022 305 V CA 0.005 62.310 62.300 0.009 0.000 1.067 305 V CB 0.525 32.349 31.823 0.002 0.000 0.967 305 V HN -0.016 nan 8.190 nan 0.000 0.479 306 I N 8.622 129.191 120.570 -0.002 0.000 2.291 306 I HA 0.269 4.439 4.170 0.000 0.000 0.292 306 I C -1.696 174.407 176.117 -0.023 0.000 1.064 306 I CA -1.618 59.674 61.300 -0.014 0.000 1.269 306 I CB 0.965 38.958 38.000 -0.011 0.000 1.418 306 I HN 0.481 nan 8.210 nan 0.000 0.485 307 P HA 0.101 nan 4.420 nan 0.000 0.272 307 P C 0.428 177.703 177.300 -0.041 0.000 1.223 307 P CA -0.147 62.927 63.100 -0.044 0.000 0.784 307 P CB 0.981 32.643 31.700 -0.064 0.000 0.923 308 T N -3.560 110.975 114.554 -0.032 0.000 2.958 308 T HA 0.208 4.558 4.350 0.000 0.000 0.256 308 T C 0.025 174.712 174.700 -0.021 0.000 0.983 308 T CA -0.032 62.053 62.100 -0.024 0.000 0.924 308 T CB 0.169 69.030 68.868 -0.012 0.000 1.136 308 T HN 0.320 nan 8.240 nan 0.000 0.506 309 D N 1.137 121.522 120.400 -0.025 0.000 2.964 309 D HA 0.310 4.950 4.640 0.000 0.000 0.234 309 D C 1.021 177.289 176.300 -0.052 0.000 1.223 309 D CA -0.470 53.520 54.000 -0.017 0.000 0.889 309 D CB 2.599 43.407 40.800 0.013 0.000 1.609 309 D HN 0.277 nan 8.370 nan 0.000 0.523 310 I N -0.937 119.571 120.570 -0.102 0.000 2.756 310 I HA -0.131 4.039 4.170 0.000 0.000 0.262 310 I C 0.717 176.674 176.117 -0.267 0.000 1.225 310 I CA 1.174 62.352 61.300 -0.203 0.000 1.472 310 I CB -0.096 37.738 38.000 -0.276 0.000 1.094 310 I HN 0.242 nan 8.210 nan 0.000 0.454 311 H N 2.189 121.293 119.070 0.057 0.000 2.528 311 H HA 0.239 4.795 4.556 0.000 0.000 0.282 311 H C 0.301 175.611 175.328 -0.031 0.000 1.097 311 H CA -0.300 55.779 56.048 0.051 0.000 1.121 311 H CB -0.066 29.741 29.762 0.075 0.000 1.590 311 H HN 0.619 nan 8.280 nan 0.000 0.553 312 Q N 1.311 121.122 119.800 0.017 0.000 2.392 312 Q HA 0.209 4.550 4.340 0.000 0.000 0.262 312 Q C -0.408 175.557 176.000 -0.059 0.000 1.003 312 Q CA -0.220 55.575 55.803 -0.012 0.000 0.888 312 Q CB 1.309 30.035 28.738 -0.021 0.000 1.260 312 Q HN 0.204 nan 8.270 nan 0.000 0.435 313 R N 0.868 121.337 120.500 -0.051 0.000 2.596 313 R HA 0.801 5.141 4.340 0.000 0.000 0.267 313 R C -0.987 175.274 176.300 -0.065 0.000 1.026 313 R CA -0.431 55.623 56.100 -0.078 0.000 1.087 313 R CB 1.604 31.858 30.300 -0.076 0.000 1.132 313 R HN 0.781 nan 8.270 nan 0.000 0.531 314 A N 1.629 124.406 122.820 -0.073 0.000 2.520 314 A HA 0.558 4.878 4.320 0.000 0.000 0.298 314 A C -2.691 174.868 177.584 -0.040 0.000 1.051 314 A CA -1.793 50.216 52.037 -0.047 0.000 0.690 314 A CB 1.588 20.563 19.000 -0.042 0.000 1.281 314 A HN 0.404 nan 8.150 nan 0.000 0.402 315 P HA 0.417 nan 4.420 nan 0.000 0.274 315 P C -0.697 176.593 177.300 -0.017 0.000 1.231 315 P CA -0.206 62.891 63.100 -0.006 0.000 0.790 315 P CB 1.285 32.987 31.700 0.003 0.000 0.951 316 V N 3.622 123.530 119.914 -0.011 0.000 2.777 316 V HA 0.501 4.621 4.120 0.000 0.000 0.306 316 V C -1.347 174.694 176.094 -0.087 0.000 1.112 316 V CA -0.650 61.645 62.300 -0.007 0.000 0.917 316 V CB 1.712 33.593 31.823 0.097 0.000 1.018 316 V HN 0.245 nan 8.190 nan 0.000 0.426 317 I N 7.822 128.296 120.570 -0.159 0.000 2.468 317 I HA 0.637 4.807 4.170 0.000 0.000 0.284 317 I C -0.704 175.339 176.117 -0.124 0.000 1.038 317 I CA -0.220 60.905 61.300 -0.293 0.000 1.083 317 I CB 1.670 39.238 38.000 -0.720 0.000 1.223 317 I HN 0.602 nan 8.210 nan 0.000 0.443 318 L N 4.237 125.469 121.223 0.015 0.000 2.376 318 L HA 1.182 5.522 4.340 0.000 0.000 0.258 318 L C 0.088 177.013 176.870 0.092 0.000 1.013 318 L CA -0.275 54.603 54.840 0.064 0.000 0.822 318 L CB 1.771 43.895 42.059 0.109 0.000 1.388 318 L HN 0.717 nan 8.230 nan 0.000 0.413 319 G N -0.291 108.549 108.800 0.067 0.000 2.247 319 G HA2 0.116 4.076 3.960 0.000 0.000 0.229 319 G HA3 0.116 4.076 3.960 0.000 0.000 0.229 319 G C -1.068 173.871 174.900 0.067 0.000 1.345 319 G CA -0.396 44.753 45.100 0.081 0.000 1.100 319 G HN 0.819 nan 8.290 nan 0.000 0.473 320 S N 3.119 118.872 115.700 0.088 0.000 2.552 320 S HA 0.332 4.802 4.470 0.000 0.000 0.289 320 S C -0.661 173.985 174.600 0.076 0.000 1.304 320 S CA 0.150 58.397 58.200 0.079 0.000 1.063 320 S CB 1.595 64.856 63.200 0.101 0.000 0.848 320 S HN 0.526 nan 8.310 nan 0.000 0.499 321 P HA -0.141 nan 4.420 nan 0.000 0.215 321 P C 0.637 177.978 177.300 0.069 0.000 1.153 321 P CA 1.190 64.320 63.100 0.050 0.000 0.853 321 P CB 0.093 31.813 31.700 0.035 0.000 0.788 322 D N -0.113 120.337 120.400 0.084 0.000 2.117 322 D HA -0.139 4.501 4.640 0.000 0.000 0.197 322 D C 1.753 178.138 176.300 0.142 0.000 0.987 322 D CA 1.020 55.081 54.000 0.103 0.000 0.829 322 D CB -0.724 40.139 40.800 0.106 0.000 0.961 322 D HN 0.172 nan 8.370 nan 0.000 0.460 323 D N 0.105 120.611 120.400 0.176 0.000 2.097 323 D HA -0.095 4.545 4.640 0.000 0.000 0.195 323 D C 2.300 178.692 176.300 0.154 0.000 0.989 323 D CA 0.591 54.737 54.000 0.243 0.000 0.827 323 D CB -0.111 40.872 40.800 0.305 0.000 0.966 323 D HN 0.086 nan 8.370 nan 0.000 0.456 324 V N 1.357 121.323 119.914 0.087 0.000 2.358 324 V HA -0.197 3.923 4.120 0.000 0.000 0.246 324 V C 2.707 178.841 176.094 0.067 0.000 1.047 324 V CA 1.010 63.327 62.300 0.028 0.000 1.035 324 V CB -0.498 31.331 31.823 0.009 0.000 0.658 324 V HN 0.159 nan 8.190 nan 0.000 0.452 325 L N -0.061 121.204 121.223 0.070 0.000 2.079 325 L HA -0.221 4.119 4.340 0.000 0.000 0.210 325 L C 2.614 179.525 176.870 0.068 0.000 1.081 325 L CA 1.996 56.874 54.840 0.063 0.000 0.752 325 L CB -0.525 41.568 42.059 0.057 0.000 0.896 325 L HN 0.430 nan 8.230 nan 0.000 0.433 326 E N 0.016 120.278 120.200 0.104 0.000 2.106 326 E HA -0.264 4.086 4.350 0.000 0.000 0.192 326 E C 2.141 178.799 176.600 0.097 0.000 0.984 326 E CA 1.082 57.565 56.400 0.139 0.000 0.806 326 E CB -0.073 29.773 29.700 0.243 0.000 0.750 326 E HN 0.433 nan 8.360 nan 0.000 0.458 327 F N 1.021 120.826 119.950 -0.242 0.000 2.186 327 F HA -0.116 4.411 4.527 0.000 0.000 0.299 327 F C 1.743 177.443 175.800 -0.167 0.000 1.090 327 F CA 1.166 58.850 58.000 -0.525 0.000 1.307 327 F CB -0.039 38.385 39.000 -0.959 0.000 1.019 327 F HN -0.021 nan 8.300 nan 0.000 0.489 328 L N 0.228 121.399 121.223 -0.086 0.000 2.156 328 L HA -0.158 4.183 4.340 0.000 0.000 0.208 328 L C 2.421 179.250 176.870 -0.068 0.000 1.095 328 L CA 1.125 55.909 54.840 -0.093 0.000 0.770 328 L CB -0.685 41.388 42.059 0.023 0.000 0.914 328 L HN 0.055 nan 8.230 nan 0.000 0.439 329 K N -0.106 120.269 120.400 -0.043 0.000 2.009 329 K HA -0.163 4.158 4.320 0.000 0.000 0.210 329 K C 2.075 178.651 176.600 -0.041 0.000 1.049 329 K CA 1.538 57.814 56.287 -0.019 0.000 0.929 329 K CB -0.360 32.147 32.500 0.010 0.000 0.714 329 K HN 0.082 nan 8.250 nan 0.000 0.440 330 V N 0.640 120.509 119.914 -0.075 0.000 2.287 330 V HA -0.291 3.829 4.120 0.000 0.000 0.248 330 V C 2.080 178.134 176.094 -0.066 0.000 1.053 330 V CA 1.867 64.137 62.300 -0.050 0.000 1.027 330 V CB -0.636 31.157 31.823 -0.052 0.000 0.646 330 V HN 0.292 nan 8.190 nan 0.000 0.447 331 Y N 1.207 121.244 120.300 -0.439 0.000 2.151 331 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 331 Y C 2.510 178.330 175.900 -0.134 0.000 1.166 331 Y CA 2.265 60.140 58.100 -0.374 0.000 1.163 331 Y CB -0.079 38.062 38.460 -0.532 0.000 0.974 331 Y HN 0.373 nan 8.280 nan 0.000 0.511 332 E N -0.274 119.937 120.200 0.018 0.000 2.208 332 E HA -0.163 4.187 4.350 0.000 0.000 0.193 332 E C 2.111 178.663 176.600 -0.080 0.000 0.988 332 E CA 0.700 57.097 56.400 -0.005 0.000 0.828 332 E CB -0.076 29.642 29.700 0.031 0.000 0.763 332 E HN 0.368 nan 8.360 nan 0.000 0.478 333 K N 0.623 120.967 120.400 -0.093 0.000 2.057 333 K HA -0.145 4.175 4.320 0.000 0.000 0.207 333 K C 1.258 177.684 176.600 -0.291 0.000 1.049 333 K CA 1.146 57.323 56.287 -0.183 0.000 0.931 333 K CB 0.024 32.397 32.500 -0.212 0.000 0.714 333 K HN 0.294 nan 8.250 nan 0.000 0.440 334 H N -0.251 118.700 119.070 -0.198 0.000 2.555 334 H HA 0.100 4.656 4.556 0.000 0.000 0.283 334 H C 1.000 176.160 175.328 -0.281 0.000 1.037 334 H CA 0.328 56.245 56.048 -0.219 0.000 1.169 334 H CB 0.581 30.201 29.762 -0.236 0.000 1.375 334 H HN 0.262 nan 8.280 nan 0.000 0.582 335 S N -0.248 115.340 115.700 -0.186 0.000 3.844 335 S HA -0.292 4.178 4.470 0.000 0.000 0.256 335 S C 0.598 175.015 174.600 -0.306 0.000 1.740 335 S CA 1.607 59.702 58.200 -0.176 0.000 3.913 335 S CB -1.058 62.075 63.200 -0.111 0.000 0.658 335 S HN 0.886 nan 8.310 nan 0.000 0.463 336 A N 0.000 122.577 122.820 -0.405 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486