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_C 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 0.000 176.323 176.300 0.038 0.000 2.045 9 D CA 0.000 54.018 54.000 0.031 0.000 0.868 9 D CB 0.000 40.822 40.800 0.036 0.000 0.688 10 V N 2.480 122.416 119.914 0.037 0.000 2.843 10 V HA 0.170 4.291 4.120 0.002 0.000 0.305 10 V C -0.101 176.036 176.094 0.073 0.000 1.120 10 V CA 0.766 63.094 62.300 0.046 0.000 1.254 10 V CB 0.553 32.400 31.823 0.041 0.000 0.901 10 V HN 0.576 nan 8.190 nan 0.000 0.503 11 N N 2.043 120.801 118.700 0.095 0.000 2.416 11 N HA 0.618 5.359 4.740 0.002 0.000 0.276 11 N C -0.806 174.821 175.510 0.195 0.000 1.261 11 N CA 0.066 53.207 53.050 0.152 0.000 0.790 11 N CB 2.588 41.198 38.487 0.206 0.000 1.554 11 N HN 0.892 nan 8.380 nan 0.000 0.481 12 T N -1.318 113.366 114.554 0.217 0.000 2.942 12 T HA 0.366 4.717 4.350 0.002 0.000 0.289 12 T C 1.223 176.036 174.700 0.188 0.000 1.044 12 T CA -0.649 61.577 62.100 0.208 0.000 1.023 12 T CB 1.306 70.247 68.868 0.121 0.000 1.123 12 T HN 0.254 nan 8.240 nan 0.000 0.512 13 L N 1.400 122.591 121.223 -0.053 0.000 1.970 13 L HA 0.007 4.348 4.340 0.002 0.000 0.212 13 L C 2.611 179.382 176.870 -0.164 0.000 1.071 13 L CA 2.356 56.858 54.840 -0.564 0.000 0.751 13 L CB -1.502 40.096 42.059 -0.768 0.000 0.889 13 L HN 0.960 nan 8.230 nan 0.000 0.432 14 T N -0.171 114.339 114.554 -0.072 0.000 2.720 14 T HA -0.226 4.125 4.350 0.002 0.000 0.268 14 T C 2.041 176.751 174.700 0.016 0.000 1.037 14 T CA 1.775 63.856 62.100 -0.032 0.000 1.144 14 T CB -0.278 68.581 68.868 -0.015 0.000 0.864 14 T HN 0.351 nan 8.240 nan 0.000 0.444 15 R N -0.294 120.243 120.500 0.062 0.000 2.119 15 R HA 0.023 4.364 4.340 0.002 0.000 0.222 15 R C 2.259 178.626 176.300 0.112 0.000 1.088 15 R CA 0.729 56.872 56.100 0.072 0.000 0.984 15 R CB -0.440 29.909 30.300 0.081 0.000 0.884 15 R HN 0.445 nan 8.270 nan 0.000 0.447 16 F N 1.149 121.122 119.950 0.040 0.000 2.065 16 F HA -0.257 4.274 4.527 0.007 0.000 0.298 16 F C 1.925 177.746 175.800 0.035 0.000 1.112 16 F CA 1.810 59.858 58.000 0.079 0.000 1.212 16 F CB -0.283 38.839 39.000 0.203 0.000 0.975 16 F HN -0.207 nan 8.300 nan 0.000 0.476 17 V N 0.736 120.656 119.914 0.010 0.000 2.490 17 V HA -0.335 3.786 4.120 0.002 0.000 0.250 17 V C 2.362 178.375 176.094 -0.135 0.000 1.061 17 V CA 2.084 64.316 62.300 -0.112 0.000 1.064 17 V CB -0.636 31.171 31.823 -0.027 0.000 0.670 17 V HN 0.449 nan 8.190 nan 0.000 0.461 18 M N -0.451 119.101 119.600 -0.081 0.000 2.099 18 M HA -0.175 4.306 4.480 0.002 0.000 0.262 18 M C 2.328 178.577 176.300 -0.084 0.000 1.067 18 M CA 1.924 57.186 55.300 -0.063 0.000 1.124 18 M CB -0.345 32.238 32.600 -0.029 0.000 1.353 18 M HN 0.261 nan 8.290 nan 0.000 0.410 19 E N 0.393 120.529 120.200 -0.106 0.000 2.152 19 E HA -0.150 4.201 4.350 0.002 0.000 0.192 19 E C 1.797 178.303 176.600 -0.156 0.000 0.983 19 E CA 1.145 57.482 56.400 -0.106 0.000 0.818 19 E CB 0.031 29.684 29.700 -0.078 0.000 0.758 19 E HN 0.281 nan 8.360 nan 0.000 0.467 20 E N -0.320 119.717 120.200 -0.271 0.000 2.031 20 E HA -0.119 4.232 4.350 0.002 0.000 0.193 20 E C 2.096 178.611 176.600 -0.141 0.000 0.994 20 E CA 1.264 57.505 56.400 -0.265 0.000 0.800 20 E CB -0.871 28.572 29.700 -0.428 0.000 0.752 20 E HN 0.407 nan 8.360 nan 0.000 0.447 21 G N 1.982 110.711 108.800 -0.118 0.000 2.440 21 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 21 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 21 G C 1.661 176.535 174.900 -0.043 0.000 1.154 21 G CA 0.801 45.864 45.100 -0.062 0.000 0.767 21 G HN 0.119 nan 8.290 nan 0.000 0.552 22 R N 1.149 121.619 120.500 -0.050 0.000 2.080 22 R HA -0.084 4.257 4.340 0.002 0.000 0.236 22 R C 2.399 178.680 176.300 -0.031 0.000 1.137 22 R CA 1.951 58.031 56.100 -0.035 0.000 0.943 22 R CB -0.688 29.591 30.300 -0.036 0.000 0.846 22 R HN 0.352 nan 8.270 nan 0.000 0.431 23 K N -0.135 120.239 120.400 -0.043 0.000 2.044 23 K HA -0.115 4.206 4.320 0.002 0.000 0.210 23 K C 2.021 178.607 176.600 -0.022 0.000 1.049 23 K CA 1.857 58.123 56.287 -0.035 0.000 0.927 23 K CB -0.247 32.224 32.500 -0.048 0.000 0.713 23 K HN 0.285 nan 8.250 nan 0.000 0.443 24 A N 0.889 123.695 122.820 -0.024 0.000 2.168 24 A HA -0.073 4.248 4.320 0.002 0.000 0.215 24 A C 0.205 177.790 177.584 0.001 0.000 1.152 24 A CA 0.469 52.502 52.037 -0.007 0.000 0.716 24 A CB -0.317 18.682 19.000 -0.002 0.000 0.794 24 A HN 0.354 nan 8.150 nan 0.000 0.465 25 R N -1.472 119.025 120.500 -0.005 0.000 3.516 25 R HA -0.168 4.173 4.340 0.002 0.000 0.271 25 R C 0.643 176.948 176.300 0.009 0.000 1.098 25 R CA 0.322 56.422 56.100 -0.000 0.000 0.732 25 R CB -2.635 27.666 30.300 0.001 0.000 1.152 25 R HN 0.608 nan 8.270 nan 0.000 0.455 26 G N 0.075 108.884 108.800 0.014 0.000 2.588 26 G HA2 0.241 4.202 3.960 0.002 0.000 0.281 26 G HA3 0.241 4.202 3.960 0.002 0.000 0.281 26 G C 1.163 176.080 174.900 0.029 0.000 1.236 26 G CA 0.137 45.255 45.100 0.031 0.000 0.969 26 G HN 0.257 nan 8.290 nan 0.000 0.504 27 T N -3.511 111.068 114.554 0.043 0.000 3.160 27 T HA 0.304 4.655 4.350 0.002 0.000 0.257 27 T C 1.802 176.525 174.700 0.038 0.000 1.147 27 T CA 1.023 63.144 62.100 0.036 0.000 1.064 27 T CB -0.076 68.815 68.868 0.038 0.000 0.949 27 T HN 2.117 nan 8.240 nan 0.000 0.526 28 G N 1.109 109.934 108.800 0.041 0.000 2.199 28 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 28 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 28 G C 0.596 175.525 174.900 0.048 0.000 0.982 28 G CA 0.529 45.646 45.100 0.029 0.000 0.632 28 G HN 0.574 nan 8.290 nan 0.000 0.529 29 E N -0.528 119.732 120.200 0.101 0.000 2.110 29 E HA -0.023 4.328 4.350 0.002 0.000 0.193 29 E C 2.447 179.117 176.600 0.118 0.000 0.988 29 E CA 1.398 57.894 56.400 0.161 0.000 0.804 29 E CB -0.101 29.752 29.700 0.255 0.000 0.745 29 E HN 0.528 nan 8.360 nan 0.000 0.458 30 L N 0.433 121.684 121.223 0.047 0.000 2.072 30 L HA -0.099 4.242 4.340 0.002 0.000 0.205 30 L C 2.208 178.983 176.870 -0.159 0.000 1.079 30 L CA 1.904 56.607 54.840 -0.229 0.000 0.752 30 L CB -0.814 41.095 42.059 -0.250 0.000 0.906 30 L HN 0.061 nan 8.230 nan 0.000 0.436 31 T N -0.720 113.786 114.554 -0.080 0.000 2.665 31 T HA -0.294 4.057 4.350 0.002 0.000 0.268 31 T C 1.816 176.473 174.700 -0.071 0.000 1.035 31 T CA 1.950 64.006 62.100 -0.073 0.000 1.151 31 T CB -0.203 68.638 68.868 -0.046 0.000 0.862 31 T HN 0.450 nan 8.240 nan 0.000 0.438 32 Q N 0.039 119.816 119.800 -0.038 0.000 2.084 32 Q HA -0.023 4.318 4.340 0.002 0.000 0.202 32 Q C 2.321 178.292 176.000 -0.048 0.000 0.978 32 Q CA 1.090 56.882 55.803 -0.018 0.000 0.844 32 Q CB -0.272 28.486 28.738 0.033 0.000 0.898 32 Q HN 0.493 nan 8.270 nan 0.000 0.426 33 L N 0.186 121.363 121.223 -0.075 0.000 2.012 33 L HA -0.222 4.119 4.340 0.002 0.000 0.210 33 L C 2.105 178.861 176.870 -0.189 0.000 1.073 33 L CA 1.199 55.964 54.840 -0.125 0.000 0.748 33 L CB -0.154 41.799 42.059 -0.177 0.000 0.891 33 L HN 0.327 nan 8.230 nan 0.000 0.431 34 L N -0.176 120.922 121.223 -0.207 0.000 2.093 34 L HA -0.234 4.107 4.340 0.002 0.000 0.208 34 L C 2.308 179.042 176.870 -0.226 0.000 1.085 34 L CA 1.566 56.253 54.840 -0.254 0.000 0.755 34 L CB -0.686 41.242 42.059 -0.217 0.000 0.904 34 L HN 0.440 nan 8.230 nan 0.000 0.435 35 N N -0.318 118.291 118.700 -0.152 0.000 2.166 35 N HA -0.166 4.575 4.740 0.002 0.000 0.186 35 N C 1.847 177.294 175.510 -0.104 0.000 1.019 35 N CA 1.648 54.632 53.050 -0.111 0.000 0.856 35 N CB 0.051 38.498 38.487 -0.066 0.000 0.993 35 N HN 0.081 nan 8.380 nan 0.000 0.426 36 S N -0.063 115.571 115.700 -0.110 0.000 2.368 36 S HA -0.074 4.397 4.470 0.002 0.000 0.225 36 S C 1.668 176.176 174.600 -0.154 0.000 1.030 36 S CA 0.780 58.916 58.200 -0.108 0.000 0.999 36 S CB -0.432 62.710 63.200 -0.097 0.000 0.844 36 S HN 0.348 nan 8.310 nan 0.000 0.459 37 L N 1.353 122.439 121.223 -0.229 0.000 2.093 37 L HA -0.025 4.316 4.340 0.002 0.000 0.208 37 L C 2.479 179.197 176.870 -0.254 0.000 1.085 37 L CA 1.349 56.002 54.840 -0.312 0.000 0.755 37 L CB -1.109 40.652 42.059 -0.497 0.000 0.904 37 L HN 0.446 nan 8.230 nan 0.000 0.435 38 C N -0.734 118.427 119.300 -0.231 0.000 2.385 38 C HA -0.255 4.206 4.460 0.002 0.000 0.275 38 C C 2.763 177.777 174.990 0.040 0.000 1.207 38 C CA 1.931 60.879 59.018 -0.118 0.000 1.760 38 C CB -1.078 26.599 27.740 -0.105 0.000 2.051 38 C HN 0.666 nan 8.230 nan 0.000 0.467 39 T N 0.443 114.990 114.554 -0.012 0.000 2.821 39 T HA -0.048 4.303 4.350 0.002 0.000 0.267 39 T C 2.049 176.744 174.700 -0.007 0.000 1.046 39 T CA 1.561 63.663 62.100 0.002 0.000 1.139 39 T CB -0.474 68.380 68.868 -0.025 0.000 0.871 39 T HN 0.710 nan 8.240 nan 0.000 0.454 40 A N 0.911 123.702 122.820 -0.050 0.000 1.902 40 A HA -0.037 4.284 4.320 0.002 0.000 0.217 40 A C 2.564 180.144 177.584 -0.007 0.000 1.181 40 A CA 1.228 53.227 52.037 -0.062 0.000 0.623 40 A CB -0.998 17.922 19.000 -0.134 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 V N 0.256 120.195 119.914 0.041 0.000 2.343 41 V HA -0.278 3.843 4.120 0.002 0.000 0.247 41 V C 2.472 178.714 176.094 0.246 0.000 1.051 41 V CA 2.373 64.786 62.300 0.189 0.000 1.036 41 V CB -0.626 31.308 31.823 0.184 0.000 0.654 41 V HN 0.554 nan 8.190 nan 0.000 0.451 42 K N 0.163 120.682 120.400 0.197 0.000 2.057 42 K HA -0.108 4.213 4.320 0.002 0.000 0.207 42 K C 2.306 178.912 176.600 0.010 0.000 1.049 42 K CA 1.424 57.764 56.287 0.087 0.000 0.931 42 K CB -0.417 32.093 32.500 0.018 0.000 0.714 42 K HN 0.468 nan 8.250 nan 0.000 0.440 43 A N 1.482 124.300 122.820 -0.004 0.000 1.933 43 A HA -0.151 4.170 4.320 0.002 0.000 0.218 43 A C 2.111 179.651 177.584 -0.072 0.000 1.175 43 A CA 1.300 53.315 52.037 -0.037 0.000 0.628 43 A CB -0.554 18.424 19.000 -0.037 0.000 0.814 43 A HN 0.173 nan 8.150 nan 0.000 0.444 44 I N -1.091 119.429 120.570 -0.085 0.000 2.202 44 I HA -0.197 3.974 4.170 0.002 0.000 0.242 44 I C 2.827 178.705 176.117 -0.399 0.000 1.091 44 I CA 1.369 62.545 61.300 -0.207 0.000 1.368 44 I CB -0.300 37.593 38.000 -0.178 0.000 1.058 44 I HN 0.395 nan 8.210 nan 0.000 0.410 45 S N 0.072 115.557 115.700 -0.358 0.000 2.365 45 S HA -0.287 4.184 4.470 0.002 0.000 0.225 45 S C 2.320 176.820 174.600 -0.168 0.000 1.039 45 S CA 2.262 60.284 58.200 -0.296 0.000 1.033 45 S CB -0.434 62.810 63.200 0.073 0.000 0.887 45 S HN 0.498 nan 8.310 nan 0.000 0.447 46 S N 0.618 116.255 115.700 -0.104 0.000 2.370 46 S HA -0.055 4.416 4.470 0.002 0.000 0.226 46 S C 2.008 176.563 174.600 -0.075 0.000 1.033 46 S CA 1.581 59.739 58.200 -0.071 0.000 1.011 46 S CB -0.734 62.434 63.200 -0.053 0.000 0.852 46 S HN 0.695 nan 8.310 nan 0.000 0.457 47 A N 0.449 123.209 122.820 -0.100 0.000 1.968 47 A HA 0.120 4.441 4.320 0.002 0.000 0.217 47 A C 2.315 179.843 177.584 -0.094 0.000 1.169 47 A CA 1.363 53.351 52.037 -0.082 0.000 0.638 47 A CB -0.752 18.198 19.000 -0.083 0.000 0.812 47 A HN 0.460 nan 8.150 nan 0.000 0.446 48 V N -0.213 119.604 119.914 -0.162 0.000 2.427 48 V HA -0.172 3.948 4.120 0.002 0.000 0.248 48 V C 2.460 178.511 176.094 -0.072 0.000 1.051 48 V CA 2.033 64.244 62.300 -0.148 0.000 1.048 48 V CB -0.698 30.955 31.823 -0.284 0.000 0.666 48 V HN 0.431 nan 8.190 nan 0.000 0.456 49 R N 0.023 120.484 120.500 -0.064 0.000 2.323 49 R HA 0.093 4.434 4.340 0.002 0.000 0.198 49 R C 0.727 177.014 176.300 -0.022 0.000 0.988 49 R CA 0.118 56.201 56.100 -0.028 0.000 1.041 49 R CB -0.128 30.160 30.300 -0.020 0.000 0.926 49 R HN 0.257 nan 8.270 nan 0.000 0.476 50 K N -1.902 118.483 120.400 -0.024 0.000 3.338 50 K HA -0.140 4.181 4.320 0.002 0.000 0.292 50 K C -0.612 175.990 176.600 0.003 0.000 1.268 50 K CA 0.876 57.159 56.287 -0.006 0.000 0.853 50 K CB -2.503 29.992 32.500 -0.008 0.000 1.342 50 K HN 0.305 nan 8.250 nan 0.000 0.501 51 A N 0.477 123.296 122.820 -0.003 0.000 2.515 51 A HA 0.442 4.763 4.320 0.002 0.000 0.263 51 A C 1.551 179.157 177.584 0.036 0.000 1.096 51 A CA 1.456 53.498 52.037 0.009 0.000 0.769 51 A CB -0.188 18.810 19.000 -0.004 0.000 1.040 51 A HN 1.214 nan 8.150 nan 0.000 0.505 52 G N 2.063 110.905 108.800 0.069 0.000 2.175 52 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 52 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 52 G C 0.886 175.875 174.900 0.148 0.000 0.982 52 G CA 0.350 45.536 45.100 0.142 0.000 0.641 52 G HN 1.065 nan 8.290 nan 0.000 0.527 53 I N 0.764 121.393 120.570 0.098 0.000 2.423 53 I HA -0.043 4.128 4.170 0.002 0.000 0.254 53 I C 2.821 179.043 176.117 0.174 0.000 1.151 53 I CA 2.080 63.462 61.300 0.136 0.000 1.421 53 I CB -0.127 37.919 38.000 0.076 0.000 1.079 53 I HN 0.410 nan 8.210 nan 0.000 0.431 54 A N -0.128 122.730 122.820 0.064 0.000 1.972 54 A HA -0.266 4.055 4.320 0.002 0.000 0.219 54 A C 2.104 179.669 177.584 -0.033 0.000 1.169 54 A CA 1.607 53.638 52.037 -0.010 0.000 0.635 54 A CB -0.925 18.003 19.000 -0.118 0.000 0.810 54 A HN 0.552 nan 8.150 nan 0.000 0.446 55 H N -0.749 118.366 119.070 0.075 0.000 2.421 55 H HA -0.037 4.520 4.556 0.002 0.000 0.298 55 H C 1.860 177.217 175.328 0.048 0.000 1.087 55 H CA 1.309 57.387 56.048 0.050 0.000 1.330 55 H CB -0.118 29.660 29.762 0.026 0.000 1.388 55 H HN 0.273 nan 8.280 nan 0.000 0.526 56 L N -0.049 121.277 121.223 0.173 0.000 2.275 56 L HA -0.165 4.176 4.340 0.002 0.000 0.215 56 L C 1.123 177.926 176.870 -0.112 0.000 1.119 56 L CA 1.354 56.216 54.840 0.037 0.000 0.790 56 L CB -0.837 41.247 42.059 0.041 0.000 0.919 56 L HN 0.282 nan 8.230 nan 0.000 0.443 57 Y N -0.576 119.724 120.300 0.001 0.000 2.524 57 Y HA 0.340 4.891 4.550 0.001 0.000 0.266 57 Y C 1.603 177.492 175.900 -0.020 0.000 1.180 57 Y CA 0.365 58.459 58.100 -0.011 0.000 1.244 57 Y CB 0.262 38.711 38.460 -0.018 0.000 1.125 57 Y HN 0.276 nan 8.280 nan 0.000 0.524 58 G N 0.242 109.078 108.800 0.060 0.000 2.134 58 G HA2 -0.285 3.676 3.960 0.002 0.000 0.209 58 G HA3 -0.285 3.676 3.960 0.002 0.000 0.209 58 G C 1.159 176.063 174.900 0.006 0.000 0.993 58 G CA 0.334 45.450 45.100 0.027 0.000 0.669 58 G HN 0.480 nan 8.290 nan 0.000 0.519 59 I N 0.264 120.812 120.570 -0.036 0.000 2.194 59 I HA -0.085 4.086 4.170 0.002 0.000 0.246 59 I C 2.280 178.357 176.117 -0.066 0.000 1.093 59 I CA 2.252 63.493 61.300 -0.098 0.000 1.355 59 I CB -0.002 37.857 38.000 -0.235 0.000 1.046 59 I HN 0.472 nan 8.210 nan 0.000 0.413 60 A N 0.656 123.464 122.820 -0.021 0.000 2.577 60 A HA 0.501 4.822 4.320 0.002 0.000 0.280 60 A C 0.805 178.416 177.584 0.044 0.000 1.331 60 A CA 0.366 52.431 52.037 0.046 0.000 0.935 60 A CB -0.820 18.273 19.000 0.155 0.000 1.082 60 A HN 0.656 nan 8.150 nan 0.000 0.525 73 L N 3.027 124.251 121.223 0.001 0.000 2.042 73 L HA -0.130 4.211 4.340 0.002 0.000 0.210 73 L C 1.388 178.256 176.870 -0.004 0.000 1.076 73 L CA 2.670 57.505 54.840 -0.008 0.000 0.749 73 L CB -0.461 41.591 42.059 -0.011 0.000 0.893 73 L HN 0.932 nan 8.230 nan 0.000 0.432 74 D N -1.897 118.508 120.400 0.008 0.000 2.178 74 D HA -0.161 4.480 4.640 0.002 0.000 0.201 74 D C 2.007 178.319 176.300 0.021 0.000 0.980 74 D CA 1.325 55.337 54.000 0.020 0.000 0.842 74 D CB -0.829 39.985 40.800 0.023 0.000 0.948 74 D HN 0.213 nan 8.370 nan 0.000 0.472 75 V N 0.448 120.369 119.914 0.011 0.000 2.237 75 V HA -0.210 3.911 4.120 0.002 0.000 0.245 75 V C 2.513 178.613 176.094 0.010 0.000 1.046 75 V CA 1.515 63.822 62.300 0.011 0.000 1.007 75 V CB -0.766 31.059 31.823 0.004 0.000 0.638 75 V HN 0.202 nan 8.190 nan 0.000 0.445 76 L N 0.506 121.729 121.223 -0.001 0.000 2.043 76 L HA -0.201 4.140 4.340 0.002 0.000 0.212 76 L C 2.479 179.342 176.870 -0.011 0.000 1.075 76 L CA 2.441 57.275 54.840 -0.010 0.000 0.752 76 L CB -0.815 41.232 42.059 -0.020 0.000 0.891 76 L HN 0.350 nan 8.230 nan 0.000 0.432 77 S N -0.419 115.278 115.700 -0.005 0.000 2.355 77 S HA -0.187 4.284 4.470 0.002 0.000 0.222 77 S C 1.789 176.404 174.600 0.025 0.000 1.031 77 S CA 1.352 59.551 58.200 -0.000 0.000 0.993 77 S CB -0.692 62.519 63.200 0.018 0.000 0.859 77 S HN 0.605 nan 8.310 nan 0.000 0.453 78 N N 1.731 120.471 118.700 0.067 0.000 2.043 78 N HA -0.151 4.590 4.740 0.002 0.000 0.193 78 N C 1.136 176.689 175.510 0.072 0.000 1.037 78 N CA 1.724 54.850 53.050 0.127 0.000 0.851 78 N CB -0.399 38.156 38.487 0.113 0.000 1.027 78 N HN 0.168 nan 8.380 nan 0.000 0.422 79 D N -0.128 120.291 120.400 0.032 0.000 2.158 79 D HA -0.138 4.503 4.640 0.002 0.000 0.197 79 D C 1.999 178.286 176.300 -0.022 0.000 0.995 79 D CA 0.750 54.755 54.000 0.008 0.000 0.846 79 D CB -0.283 40.517 40.800 -0.001 0.000 0.941 79 D HN 0.351 nan 8.370 nan 0.000 0.456 80 L N -0.027 121.173 121.223 -0.038 0.000 2.044 80 L HA -0.121 4.220 4.340 0.002 0.000 0.205 80 L C 2.550 179.349 176.870 -0.117 0.000 1.075 80 L CA 0.567 55.367 54.840 -0.067 0.000 0.747 80 L CB -0.333 41.689 42.059 -0.062 0.000 0.903 80 L HN -0.064 nan 8.230 nan 0.000 0.435 81 V N -0.707 119.102 119.914 -0.174 0.000 2.307 81 V HA -0.289 3.832 4.120 0.002 0.000 0.245 81 V C 2.613 178.522 176.094 -0.310 0.000 1.045 81 V CA 1.473 63.549 62.300 -0.374 0.000 1.024 81 V CB -0.435 30.945 31.823 -0.738 0.000 0.651 81 V HN 0.328 nan 8.190 nan 0.000 0.449 82 M N 0.385 119.914 119.600 -0.119 0.000 2.082 82 M HA -0.228 4.253 4.480 0.002 0.000 0.258 82 M C 2.193 178.468 176.300 -0.042 0.000 1.071 82 M CA 2.378 57.687 55.300 0.015 0.000 1.103 82 M CB -1.789 30.868 32.600 0.095 0.000 1.307 82 M HN 0.512 nan 8.290 nan 0.000 0.409 83 N N -0.015 118.654 118.700 -0.052 0.000 2.069 83 N HA -0.139 4.602 4.740 0.002 0.000 0.191 83 N C 1.579 177.036 175.510 -0.088 0.000 1.031 83 N CA 1.599 54.611 53.050 -0.062 0.000 0.852 83 N CB 0.005 38.462 38.487 -0.050 0.000 1.018 83 N HN 0.132 nan 8.380 nan 0.000 0.423 84 M N 0.050 119.589 119.600 -0.102 0.000 2.117 84 M HA -0.068 4.413 4.480 0.002 0.000 0.262 84 M C 2.057 178.284 176.300 -0.122 0.000 1.065 84 M CA 1.064 56.299 55.300 -0.108 0.000 1.114 84 M CB -1.103 31.427 32.600 -0.116 0.000 1.361 84 M HN 0.267 nan 8.290 nan 0.000 0.408 85 L N -0.418 120.721 121.223 -0.139 0.000 2.027 85 L HA -0.222 4.119 4.340 0.002 0.000 0.206 85 L C 2.500 179.308 176.870 -0.102 0.000 1.074 85 L CA 1.209 55.980 54.840 -0.116 0.000 0.745 85 L CB -0.629 41.365 42.059 -0.109 0.000 0.898 85 L HN 0.275 nan 8.230 nan 0.000 0.433 86 K N 0.239 120.576 120.400 -0.106 0.000 2.020 86 K HA -0.185 4.136 4.320 0.002 0.000 0.212 86 K C 2.102 178.521 176.600 -0.302 0.000 1.050 86 K CA 1.961 58.158 56.287 -0.150 0.000 0.929 86 K CB -0.272 32.159 32.500 -0.115 0.000 0.714 86 K HN 0.333 nan 8.250 nan 0.000 0.443 87 S N 0.189 115.724 115.700 -0.274 0.000 2.607 87 S HA -0.041 4.430 4.470 0.002 0.000 0.224 87 S C 1.667 176.096 174.600 -0.285 0.000 0.969 87 S CA 0.841 58.817 58.200 -0.374 0.000 0.927 87 S CB -0.139 62.962 63.200 -0.164 0.000 0.772 87 S HN 0.278 nan 8.310 nan 0.000 0.533 88 S N 0.584 116.180 115.700 -0.174 0.000 2.489 88 S HA 0.134 4.605 4.470 0.002 0.000 0.228 88 S C 0.771 175.477 174.600 0.177 0.000 0.995 88 S CA 0.154 58.362 58.200 0.013 0.000 0.934 88 S CB -1.181 62.010 63.200 -0.015 0.000 0.771 88 S HN 0.569 nan 8.310 nan 0.000 0.522 89 F N -0.333 119.625 119.950 0.014 0.000 2.914 89 F HA -0.297 4.230 4.527 0.001 0.000 0.304 89 F C 1.460 177.287 175.800 0.045 0.000 0.712 89 F CA 0.401 58.416 58.000 0.024 0.000 1.211 89 F CB -1.728 37.281 39.000 0.016 0.000 1.515 89 F HN 0.425 nan 8.300 nan 0.000 0.350 90 A N -0.873 122.041 122.820 0.158 0.000 2.343 90 A HA 0.424 4.745 4.320 0.002 0.000 0.223 90 A C 1.064 178.773 177.584 0.208 0.000 1.214 90 A CA 0.947 53.100 52.037 0.195 0.000 0.900 90 A CB 0.077 19.178 19.000 0.169 0.000 0.942 90 A HN 0.398 nan 8.150 nan 0.000 0.507 91 T N -4.389 110.236 114.554 0.118 0.000 2.924 91 T HA 0.466 4.816 4.350 0.002 0.000 0.291 91 T C 0.532 175.275 174.700 0.072 0.000 1.045 91 T CA -0.045 62.125 62.100 0.117 0.000 1.015 91 T CB 1.500 70.423 68.868 0.092 0.000 1.103 91 T HN 0.703 nan 8.240 nan 0.000 0.496 92 C N 0.188 119.534 119.300 0.076 0.000 3.505 92 C HA 0.612 5.073 4.460 0.002 0.000 0.571 92 C C -0.068 174.952 174.990 0.050 0.000 1.337 92 C CA -0.252 58.795 59.018 0.048 0.000 2.562 92 C CB -0.436 27.325 27.740 0.034 0.000 3.703 92 C HN 0.678 nan 8.230 nan 0.000 0.526 93 V N 2.667 122.625 119.914 0.073 0.000 2.540 93 V HA 0.593 4.714 4.120 0.002 0.000 0.302 93 V C -0.791 175.368 176.094 0.108 0.000 1.035 93 V CA -0.168 62.175 62.300 0.072 0.000 0.873 93 V CB 1.669 33.524 31.823 0.055 0.000 0.992 93 V HN 0.413 nan 8.190 nan 0.000 0.428 94 L N 5.149 126.430 121.223 0.097 0.000 2.372 94 L HA 0.608 4.949 4.340 0.002 0.000 0.273 94 L C -0.841 176.028 176.870 -0.002 0.000 0.989 94 L CA -0.650 54.269 54.840 0.131 0.000 0.841 94 L CB 2.046 44.233 42.059 0.214 0.000 1.225 94 L HN 0.358 nan 8.230 nan 0.000 0.414 95 V N 2.104 121.962 119.914 -0.093 0.000 2.370 95 V HA 0.453 4.574 4.120 0.002 0.000 0.283 95 V C 0.084 175.803 176.094 -0.626 0.000 1.023 95 V CA -0.180 61.995 62.300 -0.208 0.000 0.857 95 V CB 1.724 33.515 31.823 -0.053 0.000 0.985 95 V HN 0.789 nan 8.190 nan 0.000 0.443 96 S N 2.585 117.900 115.700 -0.641 0.000 2.566 96 S HA 0.346 4.817 4.470 0.002 0.000 0.298 96 S C 0.852 175.059 174.600 -0.655 0.000 1.083 96 S CA -0.531 57.108 58.200 -0.935 0.000 0.978 96 S CB 1.903 64.666 63.200 -0.728 0.000 1.073 96 S HN 0.835 nan 8.310 nan 0.000 0.491 97 E N 1.568 121.209 120.200 -0.933 0.000 2.209 97 E HA -0.142 4.209 4.350 0.002 0.000 0.196 97 E C 0.743 177.166 176.600 -0.296 0.000 0.993 97 E CA 1.227 57.264 56.400 -0.605 0.000 0.819 97 E CB 0.120 29.584 29.700 -0.394 0.000 0.745 97 E HN 0.641 nan 8.360 nan 0.000 0.477 98 E N 0.594 120.655 120.200 -0.231 0.000 2.371 98 E HA -0.008 4.343 4.350 0.002 0.000 0.194 98 E C -0.305 176.226 176.600 -0.114 0.000 1.012 98 E CA 0.468 56.790 56.400 -0.129 0.000 0.860 98 E CB 0.016 29.682 29.700 -0.057 0.000 0.811 98 E HN 0.289 nan 8.360 nan 0.000 0.502 99 D N 0.054 120.387 120.400 -0.112 0.000 2.391 99 D HA 0.135 4.776 4.640 0.002 0.000 0.245 99 D C 0.671 176.960 176.300 -0.018 0.000 1.069 99 D CA -0.415 53.553 54.000 -0.055 0.000 0.831 99 D CB 2.109 42.901 40.800 -0.014 0.000 1.204 99 D HN -0.294 nan 8.370 nan 0.000 0.503 100 K N 0.955 121.286 120.400 -0.116 0.000 2.113 100 K HA -0.134 4.187 4.320 0.002 0.000 0.208 100 K C 0.131 176.613 176.600 -0.196 0.000 1.047 100 K CA 1.249 57.392 56.287 -0.239 0.000 0.928 100 K CB 0.130 32.357 32.500 -0.456 0.000 0.716 100 K HN 0.556 nan 8.250 nan 0.000 0.446 101 H N -1.865 117.286 119.070 0.134 0.000 2.771 101 H HA 0.347 4.904 4.556 0.001 0.000 0.367 101 H C -0.717 174.628 175.328 0.028 0.000 1.172 101 H CA -0.750 55.341 56.048 0.071 0.000 1.186 101 H CB 1.396 31.180 29.762 0.037 0.000 1.790 101 H HN 0.100 nan 8.280 nan 0.000 0.556 102 A N 1.855 124.751 122.820 0.127 0.000 2.531 102 A HA 0.168 4.489 4.320 0.002 0.000 0.236 102 A C 0.310 177.932 177.584 0.064 0.000 1.062 102 A CA -0.123 51.944 52.037 0.050 0.000 0.760 102 A CB -0.314 18.700 19.000 0.024 0.000 0.995 102 A HN 0.426 nan 8.150 nan 0.000 0.501 103 I N 3.530 124.128 120.570 0.046 0.000 2.342 103 I HA 0.179 4.350 4.170 0.002 0.000 0.291 103 I C -0.137 176.006 176.117 0.043 0.000 1.010 103 I CA -0.277 61.053 61.300 0.051 0.000 1.308 103 I CB 0.853 38.889 38.000 0.060 0.000 1.400 103 I HN 0.347 nan 8.210 nan 0.000 0.488 104 I N 7.119 127.707 120.570 0.031 0.000 2.312 104 I HA 0.213 4.384 4.170 0.002 0.000 0.290 104 I C 0.389 176.516 176.117 0.016 0.000 1.008 104 I CA -0.710 60.603 61.300 0.022 0.000 1.226 104 I CB 1.153 39.160 38.000 0.010 0.000 1.371 104 I HN 0.114 nan 8.210 nan 0.000 0.468 105 V N 6.716 126.639 119.914 0.015 0.000 2.599 105 V HA -0.054 4.067 4.120 0.002 0.000 0.300 105 V C 1.032 177.122 176.094 -0.006 0.000 1.034 105 V CA -0.501 61.797 62.300 -0.003 0.000 1.115 105 V CB 0.073 31.889 31.823 -0.010 0.000 0.934 105 V HN 0.889 nan 8.190 nan 0.000 0.485 106 E N 6.441 126.632 120.200 -0.015 0.000 2.481 106 E HA -0.022 4.329 4.350 0.002 0.000 0.263 106 E C -1.979 174.625 176.600 0.006 0.000 0.992 106 E CA -0.993 55.403 56.400 -0.005 0.000 0.938 106 E CB 0.223 29.918 29.700 -0.008 0.000 0.933 106 E HN 0.401 nan 8.360 nan 0.000 0.453 107 P HA -0.217 nan 4.420 nan 0.000 0.217 107 P C 0.768 178.103 177.300 0.058 0.000 1.148 107 P CA 1.232 64.351 63.100 0.031 0.000 0.828 107 P CB 0.134 31.850 31.700 0.026 0.000 0.783 108 E N -0.296 119.945 120.200 0.068 0.000 2.265 108 E HA -0.140 4.211 4.350 0.002 0.000 0.196 108 E C 1.239 177.982 176.600 0.237 0.000 0.996 108 E CA 1.030 57.508 56.400 0.131 0.000 0.832 108 E CB -0.141 29.632 29.700 0.122 0.000 0.756 108 E HN 0.454 nan 8.360 nan 0.000 0.491 109 K N 0.198 120.653 120.400 0.092 0.000 2.374 109 K HA 0.172 4.493 4.320 0.002 0.000 0.202 109 K C 0.416 177.023 176.600 0.011 0.000 1.040 109 K CA -0.207 56.029 56.287 -0.085 0.000 1.085 109 K CB 0.775 33.026 32.500 -0.415 0.000 0.873 109 K HN -0.121 nan 8.250 nan 0.000 0.539 110 R N 1.347 121.890 120.500 0.072 0.000 2.489 110 R HA 0.112 4.453 4.340 0.002 0.000 0.287 110 R C 0.513 176.870 176.300 0.096 0.000 1.053 110 R CA 0.075 56.212 56.100 0.060 0.000 1.036 110 R CB 0.771 31.098 30.300 0.045 0.000 0.966 110 R HN 0.151 nan 8.270 nan 0.000 0.432 111 G N 0.899 109.749 108.800 0.083 0.000 3.209 111 G HA2 0.214 4.175 3.960 0.002 0.000 0.236 111 G HA3 0.214 4.175 3.960 0.002 0.000 0.236 111 G C -0.051 174.866 174.900 0.029 0.000 1.329 111 G CA -0.632 44.522 45.100 0.090 0.000 1.015 111 G HN 0.612 nan 8.290 nan 0.000 0.571 112 K N -1.449 118.923 120.400 -0.047 0.000 2.374 112 K HA 0.270 4.591 4.320 0.002 0.000 0.196 112 K C -0.741 175.695 176.600 -0.273 0.000 1.023 112 K CA -0.012 56.149 56.287 -0.210 0.000 1.103 112 K CB 0.137 32.429 32.500 -0.346 0.000 0.848 112 K HN 0.326 nan 8.250 nan 0.000 0.528 113 Y N 1.021 121.354 120.300 0.054 0.000 2.387 113 Y HA 0.354 4.904 4.550 0.001 0.000 0.330 113 Y C -0.006 175.948 175.900 0.090 0.000 1.133 113 Y CA -1.272 56.871 58.100 0.071 0.000 1.152 113 Y CB 1.756 40.250 38.460 0.057 0.000 1.215 113 Y HN -0.302 nan 8.280 nan 0.000 0.466 114 V N 3.828 123.924 119.914 0.303 0.000 2.427 114 V HA 0.469 4.590 4.120 0.002 0.000 0.286 114 V C -0.525 175.753 176.094 0.306 0.000 1.034 114 V CA -0.848 61.611 62.300 0.264 0.000 0.893 114 V CB 1.336 33.304 31.823 0.242 0.000 0.982 114 V HN 0.503 nan 8.190 nan 0.000 0.452 115 V N 3.550 123.626 119.914 0.271 0.000 2.444 115 V HA 0.368 4.489 4.120 0.002 0.000 0.294 115 V C -0.308 175.987 176.094 0.335 0.000 1.022 115 V CA -0.448 62.034 62.300 0.303 0.000 0.850 115 V CB 1.644 33.641 31.823 0.290 0.000 0.992 115 V HN 0.997 nan 8.190 nan 0.000 0.426 116 C N 6.456 125.947 119.300 0.318 0.000 2.303 116 C HA 0.873 5.333 4.460 0.002 0.000 0.326 116 C C -0.245 174.935 174.990 0.317 0.000 1.285 116 C CA -0.854 58.307 59.018 0.238 0.000 1.675 116 C CB -0.465 27.463 27.740 0.314 0.000 2.289 116 C HN 0.844 nan 8.230 nan 0.000 0.512 117 F N 0.403 120.442 119.950 0.148 0.000 2.619 117 F HA 0.608 5.136 4.527 0.002 0.000 0.308 117 F C -1.016 174.759 175.800 -0.042 0.000 1.097 117 F CA -0.952 57.125 58.000 0.128 0.000 0.953 117 F CB 1.043 40.124 39.000 0.134 0.000 1.287 117 F HN 0.322 nan 8.300 nan 0.000 0.446 118 D N 4.321 124.864 120.400 0.238 0.000 2.392 118 D HA 0.357 4.998 4.640 0.002 0.000 0.228 118 D C -1.897 174.571 176.300 0.281 0.000 1.074 118 D CA -2.464 51.611 54.000 0.126 0.000 0.838 118 D CB 2.291 43.195 40.800 0.173 0.000 1.067 118 D HN 0.315 nan 8.370 nan 0.000 0.511 119 P HA -0.013 nan 4.420 nan 0.000 0.220 119 P C 0.537 177.961 177.300 0.207 0.000 1.152 119 P CA 0.239 63.504 63.100 0.276 0.000 0.812 119 P CB 0.899 32.754 31.700 0.257 0.000 0.792 120 L N 0.402 121.723 121.223 0.162 0.000 2.511 120 L HA 0.352 4.693 4.340 0.002 0.000 0.252 120 L C -0.520 176.424 176.870 0.123 0.000 1.542 120 L CA -0.754 54.177 54.840 0.151 0.000 0.822 120 L CB -0.033 42.081 42.059 0.093 0.000 1.050 120 L HN -0.229 nan 8.230 nan 0.000 0.516 121 D N 1.528 122.007 120.400 0.132 0.000 2.493 121 D HA 0.253 4.894 4.640 0.002 0.000 0.240 121 D C 1.122 177.466 176.300 0.073 0.000 1.142 121 D CA 1.802 55.857 54.000 0.091 0.000 0.872 121 D CB 0.987 41.830 40.800 0.071 0.000 1.173 121 D HN 0.790 nan 8.370 nan 0.000 0.467 122 G N 2.524 111.359 108.800 0.058 0.000 2.132 122 G HA2 -0.310 3.651 3.960 0.002 0.000 0.234 122 G HA3 -0.310 3.651 3.960 0.002 0.000 0.234 122 G C 0.911 175.844 174.900 0.054 0.000 0.989 122 G CA 0.754 45.883 45.100 0.048 0.000 0.676 122 G HN 0.618 nan 8.290 nan 0.000 0.522 123 S N -0.048 115.686 115.700 0.058 0.000 2.528 123 S HA 0.130 4.601 4.470 0.002 0.000 0.219 123 S C 2.481 177.108 174.600 0.044 0.000 0.985 123 S CA 1.331 59.562 58.200 0.051 0.000 0.914 123 S CB -0.054 63.175 63.200 0.050 0.000 0.776 123 S HN 1.627 nan 8.310 nan 0.000 0.526 124 S N 2.703 118.431 115.700 0.047 0.000 2.419 124 S HA -0.109 4.362 4.470 0.002 0.000 0.235 124 S C 1.193 175.821 174.600 0.047 0.000 1.019 124 S CA 1.292 59.519 58.200 0.045 0.000 0.982 124 S CB -0.930 62.302 63.200 0.052 0.000 0.789 124 S HN 0.765 nan 8.310 nan 0.000 0.490 125 N N 0.325 119.055 118.700 0.049 0.000 2.230 125 N HA 0.400 5.141 4.740 0.002 0.000 0.202 125 N C 1.169 176.703 175.510 0.040 0.000 1.119 125 N CA 0.096 53.174 53.050 0.047 0.000 0.851 125 N CB -0.009 38.509 38.487 0.051 0.000 0.990 125 N HN 0.306 nan 8.380 nan 0.000 0.497 126 I N 1.240 121.834 120.570 0.039 0.000 2.502 126 I HA -0.311 3.860 4.170 0.002 0.000 0.258 126 I C 0.994 177.130 176.117 0.032 0.000 1.172 126 I CA 1.298 62.620 61.300 0.036 0.000 1.430 126 I CB 0.058 38.078 38.000 0.034 0.000 1.086 126 I HN 0.198 nan 8.210 nan 0.000 0.440 127 D N 0.170 120.589 120.400 0.032 0.000 2.265 127 D HA -0.177 4.464 4.640 0.002 0.000 0.208 127 D C 1.928 178.244 176.300 0.027 0.000 0.977 127 D CA 1.563 55.582 54.000 0.031 0.000 0.871 127 D CB -0.218 40.601 40.800 0.032 0.000 0.925 127 D HN 0.602 nan 8.370 nan 0.000 0.485 128 C N -0.662 118.654 119.300 0.028 0.000 2.780 128 C HA 0.428 4.889 4.460 0.002 0.000 0.287 128 C C 1.371 176.374 174.990 0.022 0.000 1.288 128 C CA -0.585 58.447 59.018 0.025 0.000 1.713 128 C CB -1.126 26.631 27.740 0.027 0.000 1.955 128 C HN 0.347 nan 8.230 nan 0.000 0.613 129 L N -0.619 120.618 121.223 0.023 0.000 4.089 129 L HA -0.150 4.191 4.340 0.002 0.000 0.408 129 L C 0.648 177.534 176.870 0.027 0.000 1.184 129 L CA 0.354 55.208 54.840 0.023 0.000 0.947 129 L CB -2.183 39.886 42.059 0.016 0.000 2.066 129 L HN 0.524 nan 8.230 nan 0.000 0.851 130 V N 0.983 120.914 119.914 0.028 0.000 2.872 130 V HA 0.136 4.257 4.120 0.002 0.000 0.307 130 V C 1.288 177.403 176.094 0.035 0.000 1.072 130 V CA 0.558 62.873 62.300 0.025 0.000 1.148 130 V CB 1.725 33.559 31.823 0.020 0.000 0.954 130 V HN 0.375 nan 8.190 nan 0.000 0.490 131 S N 5.219 120.937 115.700 0.030 0.000 2.537 131 S HA 0.351 4.822 4.470 0.002 0.000 0.286 131 S C -0.159 174.474 174.600 0.056 0.000 1.299 131 S CA -0.059 58.168 58.200 0.046 0.000 1.067 131 S CB 0.772 63.982 63.200 0.016 0.000 0.864 131 S HN 1.031 nan 8.310 nan 0.000 0.494 132 V N 0.373 120.364 119.914 0.128 0.000 3.204 132 V HA 1.102 5.223 4.120 0.002 0.000 0.316 132 V C 0.367 176.585 176.094 0.206 0.000 1.160 132 V CA -0.645 61.751 62.300 0.160 0.000 1.044 132 V CB 1.527 33.460 31.823 0.183 0.000 1.136 132 V HN 0.955 nan 8.190 nan 0.000 0.455 133 G N -0.869 108.049 108.800 0.198 0.000 2.649 133 G HA2 0.620 4.581 3.960 0.002 0.000 0.290 133 G HA3 0.620 4.581 3.960 0.002 0.000 0.290 133 G C -1.287 173.728 174.900 0.191 0.000 1.426 133 G CA -0.451 44.669 45.100 0.033 0.000 0.794 133 G HN 0.844 nan 8.290 nan 0.000 0.483 134 T N 0.916 115.546 114.554 0.127 0.000 2.812 134 T HA 0.610 4.961 4.350 0.002 0.000 0.282 134 T C -0.191 174.658 174.700 0.248 0.000 0.990 134 T CA -0.125 62.123 62.100 0.247 0.000 0.960 134 T CB 0.923 69.974 68.868 0.304 0.000 0.948 134 T HN 0.411 nan 8.240 nan 0.000 0.438 135 I N 4.275 125.000 120.570 0.258 0.000 2.474 135 I HA 0.700 4.871 4.170 0.002 0.000 0.294 135 I C -0.878 175.427 176.117 0.314 0.000 1.005 135 I CA -1.217 60.196 61.300 0.189 0.000 1.113 135 I CB 1.588 39.654 38.000 0.110 0.000 1.289 135 I HN 0.628 nan 8.210 nan 0.000 0.436 136 F N 2.393 122.433 119.950 0.151 0.000 2.608 136 F HA 0.913 5.441 4.527 0.001 0.000 0.309 136 F C -0.399 175.432 175.800 0.052 0.000 1.103 136 F CA -0.874 57.214 58.000 0.146 0.000 0.954 136 F CB 1.503 40.550 39.000 0.079 0.000 1.267 136 F HN 0.436 nan 8.300 nan 0.000 0.444 137 G N 2.526 111.417 108.800 0.151 0.000 2.542 137 G HA2 0.717 4.678 3.960 0.002 0.000 0.311 137 G HA3 0.717 4.678 3.960 0.002 0.000 0.311 137 G C -1.852 172.984 174.900 -0.105 0.000 1.298 137 G CA -1.037 43.999 45.100 -0.106 0.000 0.973 137 G HN 0.793 nan 8.290 nan 0.000 0.487 138 I N 1.311 121.708 120.570 -0.288 0.000 2.418 138 I HA 0.389 4.560 4.170 0.002 0.000 0.287 138 I C -1.076 174.869 176.117 -0.288 0.000 1.008 138 I CA -0.731 60.467 61.300 -0.170 0.000 1.104 138 I CB 1.775 39.718 38.000 -0.095 0.000 1.264 138 I HN 0.402 nan 8.210 nan 0.000 0.438 139 Y N 3.893 124.270 120.300 0.128 0.000 2.549 139 Y HA 0.591 5.142 4.550 0.002 0.000 0.339 139 Y C 0.255 176.306 175.900 0.251 0.000 1.053 139 Y CA -1.044 57.135 58.100 0.132 0.000 1.105 139 Y CB 1.236 39.736 38.460 0.068 0.000 1.258 139 Y HN 0.378 nan 8.280 nan 0.000 0.478 140 R N 1.855 122.548 120.500 0.323 0.000 2.491 140 R HA 0.161 4.502 4.340 0.002 0.000 0.283 140 R C -0.132 176.203 176.300 0.058 0.000 1.072 140 R CA -0.590 55.552 56.100 0.069 0.000 1.048 140 R CB 0.514 30.813 30.300 -0.001 0.000 0.983 140 R HN 0.634 nan 8.270 nan 0.000 0.450 141 K N 1.840 122.226 120.400 -0.023 0.000 2.286 141 K HA -0.038 4.283 4.320 0.002 0.000 0.256 141 K C 0.145 176.728 176.600 -0.028 0.000 0.999 141 K CA -0.060 56.218 56.287 -0.014 0.000 0.908 141 K CB 0.769 33.253 32.500 -0.027 0.000 0.981 141 K HN 0.408 nan 8.250 nan 0.000 0.500 142 K N 0.463 120.845 120.400 -0.031 0.000 2.216 142 K HA 0.066 4.387 4.320 0.002 0.000 0.207 142 K C 0.181 176.764 176.600 -0.028 0.000 1.041 142 K CA 0.133 56.401 56.287 -0.032 0.000 0.966 142 K CB 0.461 32.935 32.500 -0.044 0.000 0.955 142 K HN 0.562 nan 8.250 nan 0.000 0.468 143 S N 0.324 116.008 115.700 -0.028 0.000 2.508 143 S HA 0.096 4.566 4.470 0.002 0.000 0.284 143 S C 0.577 175.165 174.600 -0.021 0.000 1.192 143 S CA -0.608 57.578 58.200 -0.023 0.000 1.070 143 S CB 1.499 64.686 63.200 -0.022 0.000 1.004 143 S HN 0.421 nan 8.310 nan 0.000 0.493 144 T N 1.826 116.369 114.554 -0.019 0.000 3.051 144 T HA -0.038 4.313 4.350 0.002 0.000 0.269 144 T C 0.514 175.206 174.700 -0.013 0.000 1.127 144 T CA 0.509 62.600 62.100 -0.016 0.000 1.107 144 T CB -0.362 68.498 68.868 -0.014 0.000 0.898 144 T HN 0.484 nan 8.240 nan 0.000 0.517 145 D N 1.563 121.955 120.400 -0.013 0.000 2.113 145 D HA 0.185 4.826 4.640 0.002 0.000 0.255 145 D C 0.615 176.909 176.300 -0.010 0.000 1.225 145 D CA -0.224 53.769 54.000 -0.011 0.000 0.972 145 D CB -0.021 40.772 40.800 -0.013 0.000 1.208 145 D HN 0.202 nan 8.370 nan 0.000 0.526 146 E N 0.778 120.972 120.200 -0.010 0.000 2.413 146 E HA 0.124 4.475 4.350 0.002 0.000 0.263 146 E C -2.199 174.396 176.600 -0.009 0.000 1.015 146 E CA -1.074 55.322 56.400 -0.008 0.000 0.916 146 E CB 0.359 30.053 29.700 -0.010 0.000 0.947 146 E HN 0.078 nan 8.360 nan 0.000 0.440 147 P HA 0.058 nan 4.420 nan 0.000 0.271 147 P C -1.214 176.083 177.300 -0.006 0.000 1.216 147 P CA -0.131 62.967 63.100 -0.004 0.000 0.771 147 P CB 0.935 32.639 31.700 0.005 0.000 0.864 148 S N 0.126 115.820 115.700 -0.010 0.000 2.618 148 S HA 0.243 4.714 4.470 0.002 0.000 0.277 148 S C 1.042 175.633 174.600 -0.015 0.000 1.138 148 S CA -0.786 57.406 58.200 -0.014 0.000 0.844 148 S CB 1.683 64.871 63.200 -0.020 0.000 1.127 148 S HN 0.455 nan 8.310 nan 0.000 0.474 149 E N 0.980 121.171 120.200 -0.015 0.000 2.208 149 E HA -0.248 4.103 4.350 0.002 0.000 0.202 149 E C 1.289 177.867 176.600 -0.036 0.000 1.014 149 E CA 1.624 58.014 56.400 -0.018 0.000 0.819 149 E CB -0.227 29.469 29.700 -0.006 0.000 0.735 149 E HN 0.642 nan 8.360 nan 0.000 0.469 150 K N 0.240 120.617 120.400 -0.038 0.000 2.362 150 K HA -0.092 4.229 4.320 0.002 0.000 0.200 150 K C 1.494 178.051 176.600 -0.071 0.000 1.046 150 K CA 1.145 57.401 56.287 -0.052 0.000 0.952 150 K CB 0.156 32.632 32.500 -0.041 0.000 0.753 150 K HN 0.226 nan 8.250 nan 0.000 0.466 151 D N 0.467 120.831 120.400 -0.060 0.000 2.269 151 D HA -0.084 4.557 4.640 0.002 0.000 0.208 151 D C 1.606 177.832 176.300 -0.123 0.000 0.963 151 D CA 0.843 54.800 54.000 -0.071 0.000 0.864 151 D CB 0.240 41.022 40.800 -0.030 0.000 0.936 151 D HN 0.235 nan 8.370 nan 0.000 0.505 152 A N 0.597 123.353 122.820 -0.107 0.000 2.072 152 A HA 0.039 4.360 4.320 0.002 0.000 0.216 152 A C 1.476 178.912 177.584 -0.246 0.000 1.156 152 A CA 0.056 52.010 52.037 -0.139 0.000 0.701 152 A CB -0.208 18.767 19.000 -0.040 0.000 0.816 152 A HN 0.138 nan 8.150 nan 0.000 0.458 153 L N 1.581 122.689 121.223 -0.193 0.000 2.391 153 L HA 0.155 4.496 4.340 0.002 0.000 0.249 153 L C -0.352 176.383 176.870 -0.225 0.000 1.308 153 L CA 0.020 54.756 54.840 -0.175 0.000 1.209 153 L CB -0.521 41.473 42.059 -0.107 0.000 1.401 153 L HN 0.446 nan 8.230 nan 0.000 0.416 154 Q N 2.452 122.034 119.800 -0.364 0.000 2.394 154 Q HA 0.487 4.828 4.340 0.002 0.000 0.273 154 Q C -2.444 173.442 176.000 -0.190 0.000 1.089 154 Q CA -2.177 53.421 55.803 -0.341 0.000 0.812 154 Q CB 2.624 31.006 28.738 -0.593 0.000 1.353 154 Q HN 0.122 nan 8.270 nan 0.000 0.438 155 P HA -0.078 nan 4.420 nan 0.000 0.268 155 P C 0.492 177.892 177.300 0.166 0.000 1.208 155 P CA 0.301 63.426 63.100 0.042 0.000 0.777 155 P CB 0.602 32.327 31.700 0.041 0.000 0.875 156 G N 2.930 111.838 108.800 0.180 0.000 2.485 156 G HA2 -0.264 3.697 3.960 0.002 0.000 0.221 156 G HA3 -0.264 3.697 3.960 0.002 0.000 0.221 156 G C 1.517 176.536 174.900 0.198 0.000 1.115 156 G CA 0.175 45.403 45.100 0.213 0.000 0.751 156 G HN 0.458 nan 8.290 nan 0.000 0.567 157 R N 0.316 120.919 120.500 0.172 0.000 2.211 157 R HA -0.064 4.277 4.340 0.002 0.000 0.240 157 R C 1.383 177.789 176.300 0.176 0.000 1.144 157 R CA 0.983 57.182 56.100 0.166 0.000 0.992 157 R CB -0.311 30.058 30.300 0.115 0.000 0.869 157 R HN 0.280 nan 8.270 nan 0.000 0.462 158 N N 0.474 119.301 118.700 0.212 0.000 2.461 158 N HA 0.053 4.794 4.740 0.002 0.000 0.188 158 N C 0.227 175.876 175.510 0.231 0.000 1.134 158 N CA 0.174 53.366 53.050 0.236 0.000 0.878 158 N CB 0.095 38.733 38.487 0.252 0.000 0.972 158 N HN 0.128 nan 8.380 nan 0.000 0.456 159 L N 0.418 121.648 121.223 0.012 0.000 2.455 159 L HA 0.026 4.367 4.340 0.002 0.000 0.272 159 L C 1.438 178.133 176.870 -0.291 0.000 1.174 159 L CA -0.259 54.320 54.840 -0.436 0.000 0.869 159 L CB 1.083 42.570 42.059 -0.953 0.000 1.130 159 L HN -0.079 nan 8.230 nan 0.000 0.474 160 V N 3.022 122.796 119.914 -0.233 0.000 2.500 160 V HA 0.153 4.274 4.120 0.002 0.000 0.243 160 V C 0.702 176.734 176.094 -0.103 0.000 1.039 160 V CA 1.318 63.586 62.300 -0.054 0.000 1.053 160 V CB 0.224 32.087 31.823 0.067 0.000 0.695 160 V HN 0.865 nan 8.190 nan 0.000 0.463 161 A N -1.221 121.438 122.820 -0.268 0.000 2.604 161 A HA 0.909 5.230 4.320 0.002 0.000 0.295 161 A C -1.033 176.390 177.584 -0.269 0.000 1.067 161 A CA 0.127 52.083 52.037 -0.135 0.000 0.683 161 A CB 1.685 20.692 19.000 0.011 0.000 1.281 161 A HN 0.754 nan 8.150 nan 0.000 0.407 162 A N -0.321 122.433 122.820 -0.111 0.000 2.612 162 A HA 1.029 5.350 4.320 0.002 0.000 0.293 162 A C -0.051 177.298 177.584 -0.391 0.000 1.075 162 A CA 0.177 52.049 52.037 -0.276 0.000 0.680 162 A CB 1.117 19.956 19.000 -0.269 0.000 1.279 162 A HN 2.762 nan 8.150 nan 0.000 0.411 163 G N -0.993 107.150 108.800 -1.095 0.000 2.356 163 G HA2 0.666 4.627 3.960 0.002 0.000 0.281 163 G HA3 0.666 4.627 3.960 0.002 0.000 0.281 163 G C -1.482 172.893 174.900 -0.875 0.000 1.246 163 G CA 0.432 45.057 45.100 -0.792 0.000 0.889 163 G HN 2.227 nan 8.290 nan 0.000 0.486 164 Y N -2.260 117.797 120.300 -0.406 0.000 2.638 164 Y HA 0.854 5.406 4.550 0.004 0.000 0.335 164 Y C -0.302 175.568 175.900 -0.051 0.000 1.155 164 Y CA -1.316 56.686 58.100 -0.165 0.000 1.046 164 Y CB 1.263 39.614 38.460 -0.182 0.000 1.303 164 Y HN 1.345 nan 8.280 nan 0.000 0.460 165 A N 2.270 125.128 122.820 0.062 0.000 2.318 165 A HA 0.699 5.020 4.320 0.002 0.000 0.324 165 A C -1.842 175.503 177.584 -0.399 0.000 1.170 165 A CA -0.698 51.220 52.037 -0.200 0.000 0.810 165 A CB 1.194 20.058 19.000 -0.227 0.000 1.198 165 A HN 0.841 nan 8.150 nan 0.000 0.484 166 L N 2.741 123.757 121.223 -0.345 0.000 2.282 166 L HA 0.608 4.949 4.340 0.002 0.000 0.288 166 L C -1.465 175.149 176.870 -0.426 0.000 1.033 166 L CA -0.278 54.354 54.840 -0.347 0.000 0.807 166 L CB 0.584 42.515 42.059 -0.213 0.000 1.209 166 L HN 0.569 nan 8.230 nan 0.000 0.423 167 Y N 5.351 125.671 120.300 0.035 0.000 2.907 167 Y HA 0.619 5.170 4.550 0.001 0.000 0.332 167 Y C 0.903 176.809 175.900 0.010 0.000 1.211 167 Y CA -0.277 57.840 58.100 0.028 0.000 1.387 167 Y CB 0.290 38.770 38.460 0.033 0.000 1.396 167 Y HN 0.719 nan 8.280 nan 0.000 0.519 168 G N 0.398 109.244 108.800 0.078 0.000 2.945 168 G HA2 0.167 4.128 3.960 0.002 0.000 0.156 168 G HA3 0.167 4.128 3.960 0.002 0.000 0.156 168 G C 1.086 176.017 174.900 0.052 0.000 1.375 168 G CA -0.015 45.113 45.100 0.046 0.000 1.039 168 G HN 0.407 nan 8.290 nan 0.000 0.586 169 S N -0.655 115.067 115.700 0.036 0.000 2.400 169 S HA 0.289 4.760 4.470 0.002 0.000 0.232 169 S C 1.022 175.643 174.600 0.035 0.000 1.025 169 S CA 1.291 59.511 58.200 0.034 0.000 0.993 169 S CB -0.331 62.887 63.200 0.030 0.000 0.808 169 S HN 1.311 nan 8.310 nan 0.000 0.478 170 A N 0.216 123.057 122.820 0.035 0.000 2.485 170 A HA 0.705 5.025 4.320 0.002 0.000 0.292 170 A C -0.482 177.131 177.584 0.047 0.000 1.147 170 A CA -0.729 51.330 52.037 0.037 0.000 0.750 170 A CB 1.152 20.168 19.000 0.027 0.000 1.331 170 A HN 0.164 nan 8.150 nan 0.000 0.419 171 T N 1.711 116.308 114.554 0.071 0.000 2.767 171 T HA 0.551 4.902 4.350 0.002 0.000 0.288 171 T C -0.290 174.483 174.700 0.121 0.000 0.963 171 T CA 0.187 62.354 62.100 0.111 0.000 1.019 171 T CB 0.291 69.289 68.868 0.216 0.000 0.923 171 T HN 0.615 nan 8.240 nan 0.000 0.468 172 M N 4.446 124.074 119.600 0.047 0.000 2.457 172 M HA 0.641 5.122 4.480 0.002 0.000 0.300 172 M C -1.957 174.318 176.300 -0.042 0.000 1.141 172 M CA -1.014 54.313 55.300 0.045 0.000 0.901 172 M CB 1.904 34.438 32.600 -0.109 0.000 1.687 172 M HN 0.545 nan 8.290 nan 0.000 0.449 173 L N 5.358 126.557 121.223 -0.040 0.000 2.305 173 L HA 0.662 5.003 4.340 0.002 0.000 0.284 173 L C -1.552 175.205 176.870 -0.188 0.000 1.013 173 L CA -0.700 53.983 54.840 -0.262 0.000 0.819 173 L CB 1.630 43.264 42.059 -0.708 0.000 1.227 173 L HN 0.581 nan 8.230 nan 0.000 0.417 174 V N 6.147 125.797 119.914 -0.440 0.000 2.350 174 V HA 0.349 4.470 4.120 0.002 0.000 0.276 174 V C -0.313 175.624 176.094 -0.261 0.000 1.028 174 V CA -0.500 61.533 62.300 -0.444 0.000 0.860 174 V CB 1.430 32.726 31.823 -0.878 0.000 0.990 174 V HN 0.527 nan 8.190 nan 0.000 0.453 175 L N 5.482 126.696 121.223 -0.015 0.000 2.305 175 L HA 0.890 5.231 4.340 0.002 0.000 0.284 175 L C 0.111 177.040 176.870 0.098 0.000 1.013 175 L CA -0.214 54.684 54.840 0.097 0.000 0.819 175 L CB 1.331 43.505 42.059 0.192 0.000 1.227 175 L HN 0.695 nan 8.230 nan 0.000 0.417 176 A N 6.519 129.408 122.820 0.115 0.000 2.318 176 A HA 0.900 5.221 4.320 0.002 0.000 0.324 176 A C -0.589 177.182 177.584 0.312 0.000 1.170 176 A CA -0.507 51.620 52.037 0.150 0.000 0.810 176 A CB 0.888 19.952 19.000 0.108 0.000 1.198 176 A HN 0.823 nan 8.150 nan 0.000 0.484 177 M N 0.360 120.100 119.600 0.234 0.000 3.053 177 M HA 0.258 4.739 4.480 0.002 0.000 0.281 177 M C 0.379 176.773 176.300 0.156 0.000 1.304 177 M CA -0.565 54.896 55.300 0.267 0.000 0.767 177 M CB 1.358 34.075 32.600 0.196 0.000 1.730 177 M HN 0.782 nan 8.290 nan 0.000 0.437 178 D N 0.385 120.877 120.400 0.154 0.000 2.158 178 D HA -0.164 4.477 4.640 0.002 0.000 0.197 178 D C 1.747 178.078 176.300 0.053 0.000 0.995 178 D CA 2.062 56.114 54.000 0.088 0.000 0.846 178 D CB 0.132 40.985 40.800 0.088 0.000 0.941 178 D HN 0.662 nan 8.370 nan 0.000 0.456 179 C N -1.457 117.889 119.300 0.076 0.000 2.511 179 C HA 0.596 5.057 4.460 0.002 0.000 0.277 179 C C 1.330 176.367 174.990 0.078 0.000 1.451 179 C CA 0.074 59.139 59.018 0.078 0.000 1.735 179 C CB -1.292 26.509 27.740 0.102 0.000 1.704 179 C HN 0.436 nan 8.230 nan 0.000 0.571 180 G N -0.431 108.400 108.800 0.051 0.000 2.362 180 G HA2 0.215 4.176 3.960 0.002 0.000 0.517 180 G HA3 0.215 4.176 3.960 0.002 0.000 0.517 180 G C -1.138 173.773 174.900 0.018 0.000 1.256 180 G CA -0.250 44.857 45.100 0.012 0.000 1.027 180 G HN 0.715 nan 8.290 nan 0.000 0.491 181 V N 1.039 120.940 119.914 -0.022 0.000 2.427 181 V HA 0.640 4.761 4.120 0.002 0.000 0.286 181 V C 0.105 176.146 176.094 -0.089 0.000 1.034 181 V CA -0.618 61.659 62.300 -0.039 0.000 0.893 181 V CB 1.404 33.190 31.823 -0.062 0.000 0.982 181 V HN 0.704 nan 8.190 nan 0.000 0.452 182 N N 2.349 120.973 118.700 -0.127 0.000 2.249 182 N HA 0.626 5.367 4.740 0.002 0.000 0.296 182 N C -1.298 173.925 175.510 -0.479 0.000 1.051 182 N CA -0.456 52.362 53.050 -0.387 0.000 0.815 182 N CB 1.840 39.941 38.487 -0.644 0.000 1.487 182 N HN 0.624 nan 8.380 nan 0.000 0.475 183 C N 1.846 120.767 119.300 -0.632 0.000 2.351 183 C HA 0.599 5.060 4.460 0.002 0.000 0.326 183 C C -0.946 173.649 174.990 -0.657 0.000 1.272 183 C CA -0.847 57.909 59.018 -0.435 0.000 1.650 183 C CB -1.011 26.612 27.740 -0.196 0.000 2.257 183 C HN 0.598 nan 8.230 nan 0.000 0.505 184 F N 2.498 122.384 119.950 -0.108 0.000 2.518 184 F HA 0.559 5.084 4.527 -0.003 0.000 0.323 184 F C 0.098 175.975 175.800 0.128 0.000 1.129 184 F CA -0.804 57.193 58.000 -0.005 0.000 0.920 184 F CB 1.315 40.308 39.000 -0.012 0.000 1.160 184 F HN 0.395 nan 8.300 nan 0.000 0.440 185 M N 4.061 123.814 119.600 0.256 0.000 2.188 185 M HA 0.449 4.930 4.480 0.002 0.000 0.357 185 M C -1.080 175.321 176.300 0.169 0.000 1.204 185 M CA -0.837 54.578 55.300 0.192 0.000 1.095 185 M CB 0.901 33.547 32.600 0.076 0.000 1.604 185 M HN 0.543 nan 8.290 nan 0.000 0.464 186 L N 5.443 126.690 121.223 0.040 0.000 2.433 186 L HA 0.242 4.583 4.340 0.002 0.000 0.275 186 L C -0.668 176.094 176.870 -0.180 0.000 1.128 186 L CA 0.505 55.117 54.840 -0.380 0.000 0.875 186 L CB 0.003 41.706 42.059 -0.592 0.000 1.171 186 L HN 0.624 nan 8.230 nan 0.000 0.463 187 D N 7.753 128.053 120.400 -0.166 0.000 2.365 187 D HA 0.222 4.863 4.640 0.002 0.000 0.237 187 D C -1.782 174.447 176.300 -0.119 0.000 1.190 187 D CA -2.074 51.868 54.000 -0.097 0.000 0.867 187 D CB 1.485 42.251 40.800 -0.058 0.000 1.050 187 D HN 0.411 nan 8.370 nan 0.000 0.491 188 P HA -0.067 nan 4.420 nan 0.000 0.226 188 P C 0.953 178.214 177.300 -0.065 0.000 1.153 188 P CA 0.441 63.489 63.100 -0.087 0.000 0.777 188 P CB 0.280 31.945 31.700 -0.057 0.000 0.794 189 A N 0.647 123.436 122.820 -0.052 0.000 1.969 189 A HA -0.062 4.259 4.320 0.002 0.000 0.218 189 A C 1.996 179.556 177.584 -0.040 0.000 1.169 189 A CA 1.488 53.502 52.037 -0.038 0.000 0.635 189 A CB -1.083 17.901 19.000 -0.028 0.000 0.810 189 A HN 0.401 nan 8.150 nan 0.000 0.445 190 I N -6.162 114.377 120.570 -0.051 0.000 4.338 190 I HA 0.515 4.686 4.170 0.002 0.000 0.329 190 I C 0.954 177.030 176.117 -0.069 0.000 1.378 190 I CA 0.278 61.550 61.300 -0.047 0.000 1.170 190 I CB 0.178 38.158 38.000 -0.034 0.000 1.206 190 I HN 0.265 nan 8.210 nan 0.000 0.432 191 G N 2.127 110.865 108.800 -0.103 0.000 2.323 191 G HA2 -0.316 3.644 3.960 0.002 0.000 0.292 191 G HA3 -0.316 3.644 3.960 0.002 0.000 0.292 191 G C -0.284 174.514 174.900 -0.170 0.000 1.040 191 G CA 0.875 45.888 45.100 -0.145 0.000 0.942 191 G HN 0.685 nan 8.290 nan 0.000 0.506 192 E N -0.978 119.110 120.200 -0.188 0.000 2.256 192 E HA 0.670 5.021 4.350 0.002 0.000 0.268 192 E C -0.395 176.098 176.600 -0.178 0.000 0.877 192 E CA -1.075 55.246 56.400 -0.130 0.000 0.757 192 E CB 0.627 30.305 29.700 -0.036 0.000 1.183 192 E HN 0.073 nan 8.360 nan 0.000 0.418 193 F N 4.536 124.488 119.950 0.002 0.000 2.466 193 F HA 0.248 4.775 4.527 -0.000 0.000 0.363 193 F C 0.109 175.982 175.800 0.122 0.000 1.109 193 F CA -0.317 57.706 58.000 0.039 0.000 1.161 193 F CB 0.347 39.320 39.000 -0.046 0.000 1.117 193 F HN 0.307 nan 8.300 nan 0.000 0.539 194 I N 5.154 125.903 120.570 0.299 0.000 2.353 194 I HA 0.140 4.310 4.170 0.002 0.000 0.293 194 I C -0.160 176.108 176.117 0.252 0.000 0.992 194 I CA -1.074 60.362 61.300 0.227 0.000 1.268 194 I CB 1.247 39.307 38.000 0.100 0.000 1.387 194 I HN 0.301 nan 8.210 nan 0.000 0.478 195 L N 8.506 129.844 121.223 0.191 0.000 2.433 195 L HA 0.130 4.471 4.340 0.002 0.000 0.275 195 L C 0.746 177.497 176.870 -0.197 0.000 1.128 195 L CA 0.556 55.267 54.840 -0.215 0.000 0.875 195 L CB 0.613 42.540 42.059 -0.219 0.000 1.171 195 L HN 0.533 nan 8.230 nan 0.000 0.463 196 V N 0.257 120.011 119.914 -0.267 0.000 3.484 196 V HA 0.474 4.594 4.120 0.002 0.000 0.252 196 V C 0.046 176.034 176.094 -0.177 0.000 1.282 196 V CA 0.163 62.370 62.300 -0.155 0.000 1.104 196 V CB 0.123 31.899 31.823 -0.077 0.000 0.868 196 V HN 0.720 nan 8.190 nan 0.000 0.457 197 D N 1.325 121.563 120.400 -0.269 0.000 2.549 197 D HA 0.474 5.115 4.640 0.002 0.000 0.251 197 D C -0.767 175.354 176.300 -0.298 0.000 1.153 197 D CA -0.221 53.644 54.000 -0.224 0.000 0.861 197 D CB 1.727 42.421 40.800 -0.175 0.000 1.207 197 D HN 0.273 nan 8.370 nan 0.000 0.543 198 K N 1.685 121.957 120.400 -0.213 0.000 2.156 198 K HA 0.254 4.575 4.320 0.002 0.000 0.271 198 K C -0.369 176.158 176.600 -0.122 0.000 0.995 198 K CA -0.664 55.507 56.287 -0.193 0.000 0.890 198 K CB 1.176 33.607 32.500 -0.115 0.000 1.073 198 K HN 0.437 nan 8.250 nan 0.000 0.454 199 D N 1.385 121.724 120.400 -0.102 0.000 2.697 199 D HA -0.161 4.480 4.640 0.002 0.000 0.235 199 D C -0.762 175.503 176.300 -0.057 0.000 1.167 199 D CA 0.319 54.291 54.000 -0.048 0.000 0.656 199 D CB -0.749 40.044 40.800 -0.012 0.000 1.025 199 D HN 0.169 nan 8.370 nan 0.000 0.419 200 V N 1.967 121.834 119.914 -0.079 0.000 2.599 200 V HA 0.084 4.205 4.120 0.002 0.000 0.300 200 V C 0.961 177.024 176.094 -0.052 0.000 1.034 200 V CA 0.427 62.684 62.300 -0.071 0.000 1.115 200 V CB 1.196 32.967 31.823 -0.086 0.000 0.934 200 V HN 0.133 nan 8.190 nan 0.000 0.485 201 K N 4.841 125.216 120.400 -0.041 0.000 2.397 201 K HA 0.513 4.834 4.320 0.002 0.000 0.253 201 K C -0.459 176.127 176.600 -0.024 0.000 0.932 201 K CA -0.739 55.529 56.287 -0.030 0.000 0.795 201 K CB 2.781 35.267 32.500 -0.022 0.000 1.159 201 K HN 0.613 nan 8.250 nan 0.000 0.424 202 I N 2.098 122.656 120.570 -0.019 0.000 2.696 202 I HA -0.005 4.166 4.170 0.002 0.000 0.284 202 I C 0.414 176.533 176.117 0.004 0.000 1.129 202 I CA -0.077 61.217 61.300 -0.009 0.000 1.410 202 I CB 0.565 38.563 38.000 -0.003 0.000 1.399 202 I HN 0.361 nan 8.210 nan 0.000 0.579 203 K N 5.727 126.135 120.400 0.013 0.000 2.527 203 K HA -0.127 4.194 4.320 0.002 0.000 0.278 203 K C 0.871 177.489 176.600 0.030 0.000 0.981 203 K CA 0.359 56.658 56.287 0.020 0.000 1.009 203 K CB 0.532 33.047 32.500 0.025 0.000 0.895 203 K HN 0.515 nan 8.250 nan 0.000 0.493 204 K N 2.055 122.472 120.400 0.029 0.000 2.103 204 K HA -0.153 4.168 4.320 0.002 0.000 0.207 204 K C 0.200 176.836 176.600 0.060 0.000 1.048 204 K CA 1.602 57.912 56.287 0.038 0.000 0.930 204 K CB 0.197 32.717 32.500 0.032 0.000 0.716 204 K HN 0.335 nan 8.250 nan 0.000 0.444 205 K N -0.996 119.441 120.400 0.063 0.000 2.525 205 K HA 0.306 4.627 4.320 0.002 0.000 0.254 205 K C -0.935 175.702 176.600 0.061 0.000 0.934 205 K CA -0.648 55.696 56.287 0.096 0.000 0.802 205 K CB 1.981 34.546 32.500 0.109 0.000 1.295 205 K HN 0.164 nan 8.250 nan 0.000 0.433 206 G N 1.407 110.253 108.800 0.077 0.000 2.795 206 G HA2 0.367 4.328 3.960 0.002 0.000 0.267 206 G HA3 0.367 4.328 3.960 0.002 0.000 0.267 206 G C -0.391 174.313 174.900 -0.328 0.000 1.362 206 G CA -0.436 44.642 45.100 -0.036 0.000 1.048 206 G HN 0.581 nan 8.290 nan 0.000 0.547 207 K N -0.948 119.185 120.400 -0.445 0.000 2.501 207 K HA 0.359 4.680 4.320 0.002 0.000 0.204 207 K C -0.441 175.819 176.600 -0.567 0.000 1.067 207 K CA 0.096 55.892 56.287 -0.817 0.000 1.060 207 K CB 0.718 32.974 32.500 -0.407 0.000 0.873 207 K HN 0.270 nan 8.250 nan 0.000 0.540 208 I N 1.214 121.682 120.570 -0.170 0.000 2.582 208 I HA 0.313 4.484 4.170 0.002 0.000 0.292 208 I C -0.855 175.489 176.117 0.378 0.000 1.066 208 I CA -1.470 59.893 61.300 0.105 0.000 1.053 208 I CB 1.511 39.545 38.000 0.057 0.000 1.241 208 I HN -0.035 nan 8.210 nan 0.000 0.421 209 Y N 2.917 123.399 120.300 0.303 0.000 2.549 209 Y HA 0.807 5.357 4.550 0.001 0.000 0.339 209 Y C -0.462 175.549 175.900 0.185 0.000 1.053 209 Y CA -1.306 56.937 58.100 0.238 0.000 1.105 209 Y CB 1.835 40.385 38.460 0.150 0.000 1.258 209 Y HN 0.412 nan 8.280 nan 0.000 0.478 210 S N 4.382 120.245 115.700 0.272 0.000 2.673 210 S HA 0.695 5.166 4.470 0.002 0.000 0.256 210 S C -1.494 173.192 174.600 0.143 0.000 1.141 210 S CA -0.668 57.685 58.200 0.256 0.000 1.109 210 S CB -0.264 63.197 63.200 0.433 0.000 1.101 210 S HN 1.035 nan 8.310 nan 0.000 0.471 211 L N 2.068 123.280 121.223 -0.018 0.000 2.622 211 L HA 0.729 5.070 4.340 0.002 0.000 0.258 211 L C -1.095 175.256 176.870 -0.866 0.000 0.996 211 L CA -1.114 53.456 54.840 -0.450 0.000 0.858 211 L CB 1.584 43.461 42.059 -0.304 0.000 1.449 211 L HN 0.433 nan 8.230 nan 0.000 0.411 212 N N 1.314 119.345 118.700 -1.114 0.000 2.402 212 N HA 0.116 4.857 4.740 0.002 0.000 0.259 212 N C 0.289 175.734 175.510 -0.107 0.000 1.167 212 N CA 0.270 52.897 53.050 -0.706 0.000 0.949 212 N CB 0.642 38.921 38.487 -0.346 0.000 1.212 212 N HN 0.805 nan 8.380 nan 0.000 0.493 213 E N 1.599 121.772 120.200 -0.046 0.000 2.482 213 E HA -0.005 4.346 4.350 0.002 0.000 0.196 213 E C 1.430 177.979 176.600 -0.085 0.000 1.047 213 E CA 0.097 56.539 56.400 0.070 0.000 0.869 213 E CB 0.160 29.937 29.700 0.128 0.000 0.836 213 E HN 0.757 nan 8.360 nan 0.000 0.520 214 G N 0.213 108.937 108.800 -0.126 0.000 2.501 214 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 214 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 214 G C 0.848 175.508 174.900 -0.400 0.000 1.114 214 G CA 0.512 45.468 45.100 -0.240 0.000 0.757 214 G HN 0.283 nan 8.290 nan 0.000 0.559 215 Y N 0.371 120.446 120.300 -0.376 0.000 2.468 215 Y HA 0.445 4.996 4.550 0.002 0.000 0.268 215 Y C 2.523 177.761 175.900 -1.102 0.000 1.177 215 Y CA -0.396 57.380 58.100 -0.540 0.000 1.265 215 Y CB 0.170 38.393 38.460 -0.395 0.000 1.103 215 Y HN 0.216 nan 8.280 nan 0.000 0.522 216 A N 0.716 122.966 122.820 -0.950 0.000 1.940 216 A HA -0.347 3.974 4.320 0.002 0.000 0.221 216 A C 2.299 179.579 177.584 -0.506 0.000 1.190 216 A CA 2.262 53.762 52.037 -0.895 0.000 0.647 216 A CB -0.510 18.323 19.000 -0.278 0.000 0.821 216 A HN 0.455 nan 8.150 nan 0.000 0.457 217 K N -1.125 119.085 120.400 -0.317 0.000 2.209 217 K HA -0.191 4.130 4.320 0.002 0.000 0.204 217 K C 0.662 177.191 176.600 -0.119 0.000 1.048 217 K CA 1.641 57.832 56.287 -0.160 0.000 0.940 217 K CB -0.121 32.306 32.500 -0.121 0.000 0.729 217 K HN 0.428 nan 8.250 nan 0.000 0.451 218 D N -0.576 119.721 120.400 -0.171 0.000 2.346 218 D HA 0.009 4.650 4.640 0.002 0.000 0.206 218 D C -0.082 176.262 176.300 0.073 0.000 1.001 218 D CA 0.167 54.148 54.000 -0.032 0.000 0.871 218 D CB 0.074 40.897 40.800 0.038 0.000 0.943 218 D HN -0.022 nan 8.370 nan 0.000 0.518 219 F N 2.600 122.564 119.950 0.023 0.000 2.602 219 F HA 0.061 4.589 4.527 0.002 0.000 0.367 219 F C 1.240 177.035 175.800 -0.008 0.000 1.126 219 F CA -1.390 56.612 58.000 0.003 0.000 1.321 219 F CB -0.113 38.884 39.000 -0.005 0.000 1.094 219 F HN -0.097 nan 8.300 nan 0.000 0.594 220 D N 3.478 124.000 120.400 0.203 0.000 2.362 220 D HA 0.076 4.717 4.640 0.002 0.000 0.238 220 D C -2.176 174.116 176.300 -0.012 0.000 1.212 220 D CA -1.556 52.486 54.000 0.070 0.000 0.902 220 D CB -0.024 40.809 40.800 0.055 0.000 1.180 220 D HN 0.168 nan 8.370 nan 0.000 0.445 221 P HA -0.038 nan 4.420 nan 0.000 0.221 221 P C 1.125 178.044 177.300 -0.635 0.000 1.150 221 P CA 1.846 64.751 63.100 -0.324 0.000 0.800 221 P CB -0.010 31.491 31.700 -0.332 0.000 0.787 222 A N -0.398 122.074 122.820 -0.580 0.000 1.877 222 A HA -0.145 4.176 4.320 0.002 0.000 0.216 222 A C 2.323 179.833 177.584 -0.123 0.000 1.186 222 A CA 1.759 53.540 52.037 -0.427 0.000 0.620 222 A CB -1.670 17.177 19.000 -0.254 0.000 0.822 222 A HN 0.016 nan 8.150 nan 0.000 0.443 223 V N -0.149 119.761 119.914 -0.007 0.000 2.261 223 V HA -0.252 3.869 4.120 0.002 0.000 0.246 223 V C 2.761 178.824 176.094 -0.053 0.000 1.047 223 V CA 2.539 64.848 62.300 0.015 0.000 1.015 223 V CB -1.369 30.264 31.823 -0.316 0.000 0.642 223 V HN 0.617 nan 8.190 nan 0.000 0.446 224 T N -0.569 113.970 114.554 -0.026 0.000 2.653 224 T HA -0.309 4.042 4.350 0.002 0.000 0.268 224 T C 1.876 176.577 174.700 0.001 0.000 1.035 224 T CA 2.128 64.254 62.100 0.043 0.000 1.154 224 T CB -0.270 68.637 68.868 0.065 0.000 0.862 224 T HN 0.640 nan 8.240 nan 0.000 0.441 225 E N -0.598 119.584 120.200 -0.031 0.000 2.107 225 E HA -0.126 4.225 4.350 0.002 0.000 0.191 225 E C 2.021 178.642 176.600 0.034 0.000 0.982 225 E CA 0.586 56.999 56.400 0.022 0.000 0.809 225 E CB -0.150 29.613 29.700 0.104 0.000 0.756 225 E HN 0.634 nan 8.360 nan 0.000 0.459 226 Y N 0.948 121.221 120.300 -0.045 0.000 2.181 226 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 226 Y C 1.925 177.741 175.900 -0.141 0.000 1.146 226 Y CA 1.311 59.391 58.100 -0.034 0.000 1.164 226 Y CB -0.075 38.473 38.460 0.147 0.000 0.982 226 Y HN 0.073 nan 8.280 nan 0.000 0.515 227 I N 0.359 120.766 120.570 -0.271 0.000 2.315 227 I HA -0.241 3.930 4.170 0.002 0.000 0.248 227 I C 2.284 178.166 176.117 -0.391 0.000 1.117 227 I CA 1.322 62.323 61.300 -0.498 0.000 1.404 227 I CB -1.463 36.339 38.000 -0.330 0.000 1.071 227 I HN 0.297 nan 8.210 nan 0.000 0.419 228 Q N 1.030 120.738 119.800 -0.153 0.000 2.181 228 Q HA -0.159 4.182 4.340 0.002 0.000 0.205 228 Q C 2.306 178.309 176.000 0.004 0.000 0.980 228 Q CA 1.590 57.406 55.803 0.021 0.000 0.862 228 Q CB -0.131 28.641 28.738 0.057 0.000 0.905 228 Q HN 0.362 nan 8.270 nan 0.000 0.429 229 R N -0.636 119.770 120.500 -0.156 0.000 2.148 229 R HA -0.026 4.315 4.340 0.002 0.000 0.223 229 R C 1.739 177.855 176.300 -0.307 0.000 1.088 229 R CA 0.904 56.895 56.100 -0.181 0.000 0.985 229 R CB 0.087 30.261 30.300 -0.211 0.000 0.880 229 R HN 0.031 nan 8.270 nan 0.000 0.451 230 K N 0.694 120.786 120.400 -0.514 0.000 2.228 230 K HA -0.029 4.292 4.320 0.002 0.000 0.202 230 K C 1.562 178.010 176.600 -0.252 0.000 1.051 230 K CA 1.129 57.086 56.287 -0.551 0.000 0.960 230 K CB 0.205 32.202 32.500 -0.838 0.000 0.743 230 K HN 0.201 nan 8.250 nan 0.000 0.458 231 K N -0.618 119.609 120.400 -0.288 0.000 2.168 231 K HA 0.120 4.441 4.320 0.002 0.000 0.201 231 K C 0.172 176.405 176.600 -0.613 0.000 1.049 231 K CA 0.495 56.530 56.287 -0.420 0.000 0.974 231 K CB 0.300 32.473 32.500 -0.545 0.000 0.792 231 K HN -0.049 nan 8.250 nan 0.000 0.463 232 F N 2.090 122.005 119.950 -0.059 0.000 2.449 232 F HA 0.305 4.833 4.527 0.002 0.000 0.344 232 F C -2.511 173.261 175.800 -0.045 0.000 1.180 232 F CA -2.711 55.268 58.000 -0.036 0.000 1.209 232 F CB 0.764 39.744 39.000 -0.033 0.000 1.440 232 F HN -0.260 nan 8.300 nan 0.000 0.526 233 P HA 0.080 nan 4.420 nan 0.000 0.267 233 P C -1.992 175.342 177.300 0.056 0.000 1.209 233 P CA -0.943 62.179 63.100 0.036 0.000 0.763 233 P CB 0.610 32.332 31.700 0.037 0.000 0.816 234 P HA -0.136 nan 4.420 nan 0.000 0.220 234 P C 0.599 177.917 177.300 0.031 0.000 1.148 234 P CA 1.365 64.484 63.100 0.032 0.000 0.803 234 P CB -0.073 31.639 31.700 0.020 0.000 0.782 235 D N -2.014 118.406 120.400 0.033 0.000 2.336 235 D HA 0.014 4.655 4.640 0.002 0.000 0.228 235 D C 0.270 176.592 176.300 0.036 0.000 1.120 235 D CA -0.569 53.450 54.000 0.033 0.000 0.839 235 D CB -1.566 39.255 40.800 0.035 0.000 0.932 235 D HN -0.024 nan 8.370 nan 0.000 0.509 236 N N -0.275 118.449 118.700 0.041 0.000 2.681 236 N HA -0.256 4.485 4.740 0.002 0.000 0.250 236 N C -0.524 175.010 175.510 0.040 0.000 1.133 236 N CA 0.970 54.045 53.050 0.042 0.000 0.732 236 N CB -0.942 37.567 38.487 0.036 0.000 1.107 236 N HN 0.489 nan 8.380 nan 0.000 0.559 237 S N -1.185 114.543 115.700 0.046 0.000 2.634 237 S HA 0.640 5.111 4.470 0.002 0.000 0.261 237 S C 0.727 175.358 174.600 0.052 0.000 1.271 237 S CA -0.451 57.778 58.200 0.049 0.000 0.985 237 S CB 1.280 64.518 63.200 0.063 0.000 0.968 237 S HN 0.510 nan 8.310 nan 0.000 0.568 238 A N 2.182 125.029 122.820 0.046 0.000 2.565 238 A HA 0.394 4.715 4.320 0.002 0.000 0.237 238 A C -1.827 175.808 177.584 0.084 0.000 1.053 238 A CA -0.863 51.198 52.037 0.040 0.000 0.755 238 A CB -1.046 17.962 19.000 0.013 0.000 0.980 238 A HN 0.727 nan 8.150 nan 0.000 0.506 239 P HA 0.135 nan 4.420 nan 0.000 0.271 239 P C -0.804 176.617 177.300 0.201 0.000 1.218 239 P CA 0.032 63.186 63.100 0.091 0.000 0.780 239 P CB 0.265 31.949 31.700 -0.028 0.000 0.901 240 Y N 0.757 121.077 120.300 0.034 0.000 2.497 240 Y HA 0.287 4.838 4.550 0.002 0.000 0.334 240 Y C 1.849 177.807 175.900 0.098 0.000 1.199 240 Y CA 0.460 58.622 58.100 0.103 0.000 1.425 240 Y CB -0.216 38.382 38.460 0.230 0.000 1.291 240 Y HN 0.442 nan 8.280 nan 0.000 0.562 241 G N 1.098 109.956 108.800 0.097 0.000 2.544 241 G HA2 0.448 4.409 3.960 0.002 0.000 0.242 241 G HA3 0.448 4.409 3.960 0.002 0.000 0.242 241 G C -0.799 173.995 174.900 -0.177 0.000 1.247 241 G CA -0.218 44.874 45.100 -0.014 0.000 0.840 241 G HN 0.832 nan 8.290 nan 0.000 0.578 242 A N 2.158 124.811 122.820 -0.280 0.000 2.305 242 A HA 0.837 5.158 4.320 0.002 0.000 0.322 242 A C 0.110 177.555 177.584 -0.232 0.000 1.187 242 A CA -0.697 51.002 52.037 -0.563 0.000 0.825 242 A CB 0.959 19.703 19.000 -0.427 0.000 1.164 242 A HN 0.552 nan 8.150 nan 0.000 0.498 243 R N 1.031 121.427 120.500 -0.173 0.000 2.533 243 R HA 0.363 4.704 4.340 0.002 0.000 0.288 243 R C -2.293 174.098 176.300 0.152 0.000 1.039 243 R CA -0.421 55.685 56.100 0.010 0.000 0.909 243 R CB 1.571 31.893 30.300 0.038 0.000 1.195 243 R HN 0.769 nan 8.270 nan 0.000 0.438 244 Y N 2.425 122.740 120.300 0.025 0.000 2.422 244 Y HA 0.151 4.702 4.550 0.002 0.000 0.344 244 Y C 0.601 176.555 175.900 0.090 0.000 1.097 244 Y CA -0.454 57.699 58.100 0.088 0.000 1.307 244 Y CB 0.923 39.436 38.460 0.089 0.000 1.102 244 Y HN 0.347 nan 8.280 nan 0.000 0.520 245 V N 3.353 123.162 119.914 -0.174 0.000 2.407 245 V HA -0.071 4.050 4.120 0.002 0.000 0.248 245 V C 1.769 177.698 176.094 -0.276 0.000 1.055 245 V CA 2.338 64.541 62.300 -0.161 0.000 1.049 245 V CB -0.923 30.830 31.823 -0.117 0.000 0.662 245 V HN 1.218 nan 8.190 nan 0.000 0.455 246 G N -0.145 108.251 108.800 -0.673 0.000 2.144 246 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 246 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 246 G C 0.296 175.086 174.900 -0.183 0.000 0.988 246 G CA 0.284 45.076 45.100 -0.513 0.000 0.659 246 G HN 0.756 nan 8.290 nan 0.000 0.522 247 S N -0.156 115.427 115.700 -0.195 0.000 2.756 247 S HA 0.610 5.081 4.470 0.002 0.000 0.303 247 S C 1.321 175.829 174.600 -0.154 0.000 1.135 247 S CA 0.336 58.476 58.200 -0.099 0.000 1.066 247 S CB 0.946 64.105 63.200 -0.069 0.000 1.008 247 S HN 0.388 nan 8.310 nan 0.000 0.482 248 M N 4.729 124.253 119.600 -0.127 0.000 2.082 248 M HA -0.103 4.378 4.480 0.002 0.000 0.258 248 M C 1.347 177.386 176.300 -0.435 0.000 1.069 248 M CA 2.190 57.319 55.300 -0.284 0.000 1.102 248 M CB -0.412 32.088 32.600 -0.167 0.000 1.336 248 M HN 0.683 nan 8.290 nan 0.000 0.404 249 V N 0.845 120.559 119.914 -0.333 0.000 2.252 249 V HA -0.316 3.805 4.120 0.002 0.000 0.249 249 V C 2.681 178.544 176.094 -0.384 0.000 1.056 249 V CA 2.194 64.227 62.300 -0.446 0.000 1.022 249 V CB -1.619 30.027 31.823 -0.294 0.000 0.641 249 V HN 0.665 nan 8.190 nan 0.000 0.445 250 A N -0.388 122.292 122.820 -0.233 0.000 1.877 250 A HA -0.264 4.057 4.320 0.002 0.000 0.216 250 A C 2.060 179.544 177.584 -0.166 0.000 1.186 250 A CA 2.087 54.035 52.037 -0.147 0.000 0.620 250 A CB -0.651 18.290 19.000 -0.098 0.000 0.822 250 A HN 0.570 nan 8.150 nan 0.000 0.443 251 D N -0.395 119.857 120.400 -0.246 0.000 2.117 251 D HA -0.087 4.554 4.640 0.002 0.000 0.198 251 D C 2.123 178.231 176.300 -0.321 0.000 0.982 251 D CA 1.465 55.329 54.000 -0.227 0.000 0.828 251 D CB -0.302 40.394 40.800 -0.175 0.000 0.967 251 D HN 0.212 nan 8.370 nan 0.000 0.464 252 V N 0.692 120.280 119.914 -0.544 0.000 2.358 252 V HA -0.237 3.884 4.120 0.002 0.000 0.246 252 V C 2.321 178.269 176.094 -0.243 0.000 1.047 252 V CA 1.598 63.629 62.300 -0.447 0.000 1.035 252 V CB -0.533 30.957 31.823 -0.555 0.000 0.658 252 V HN 0.212 nan 8.190 nan 0.000 0.452 253 H N 0.693 119.561 119.070 -0.338 0.000 2.290 253 H HA -0.181 4.376 4.556 0.001 0.000 0.298 253 H C 2.490 177.730 175.328 -0.147 0.000 1.087 253 H CA 2.345 58.312 56.048 -0.134 0.000 1.291 253 H CB -0.184 29.545 29.762 -0.055 0.000 1.369 253 H HN 0.162 nan 8.280 nan 0.000 0.492 254 R N -0.329 120.041 120.500 -0.216 0.000 2.105 254 R HA -0.140 4.201 4.340 0.002 0.000 0.239 254 R C 1.860 178.031 176.300 -0.215 0.000 1.135 254 R CA 1.932 57.846 56.100 -0.310 0.000 0.967 254 R CB -0.501 29.710 30.300 -0.148 0.000 0.861 254 R HN 0.416 nan 8.270 nan 0.000 0.442 255 T N 1.900 116.389 114.554 -0.109 0.000 2.708 255 T HA -0.170 4.180 4.350 0.002 0.000 0.266 255 T C 1.733 176.400 174.700 -0.056 0.000 1.037 255 T CA 1.341 63.429 62.100 -0.021 0.000 1.146 255 T CB -0.265 68.618 68.868 0.024 0.000 0.865 255 T HN 0.177 nan 8.240 nan 0.000 0.435 256 L N 1.131 122.282 121.223 -0.120 0.000 2.046 256 L HA -0.037 4.304 4.340 0.002 0.000 0.208 256 L C 2.375 179.146 176.870 -0.165 0.000 1.077 256 L CA 1.594 56.364 54.840 -0.118 0.000 0.747 256 L CB -0.593 41.410 42.059 -0.092 0.000 0.896 256 L HN 0.083 nan 8.230 nan 0.000 0.432 257 V N -1.545 118.178 119.914 -0.318 0.000 2.407 257 V HA -0.202 3.919 4.120 0.002 0.000 0.245 257 V C 2.010 178.069 176.094 -0.057 0.000 1.041 257 V CA 1.340 63.453 62.300 -0.312 0.000 1.040 257 V CB -0.624 30.834 31.823 -0.609 0.000 0.671 257 V HN 0.407 nan 8.190 nan 0.000 0.455 258 Y N 0.243 120.485 120.300 -0.097 0.000 2.509 258 Y HA 0.530 5.081 4.550 0.002 0.000 0.270 258 Y C 1.465 177.336 175.900 -0.049 0.000 1.103 258 Y CA 0.021 58.081 58.100 -0.066 0.000 1.278 258 Y CB -0.372 38.052 38.460 -0.059 0.000 1.087 258 Y HN 0.323 nan 8.280 nan 0.000 0.542 259 G N -0.513 108.352 108.800 0.110 0.000 2.757 259 G HA2 0.349 4.309 3.960 0.002 0.000 0.638 259 G HA3 0.349 4.309 3.960 0.002 0.000 0.638 259 G C 0.178 175.142 174.900 0.106 0.000 1.344 259 G CA -0.275 44.873 45.100 0.080 0.000 0.855 259 G HN 1.137 nan 8.290 nan 0.000 0.537 260 G N -1.266 107.613 108.800 0.130 0.000 2.378 260 G HA2 0.391 4.352 3.960 0.002 0.000 0.198 260 G HA3 0.391 4.352 3.960 0.002 0.000 0.198 260 G C -0.494 174.543 174.900 0.229 0.000 1.223 260 G CA 0.163 45.392 45.100 0.214 0.000 1.088 260 G HN 2.192 nan 8.290 nan 0.000 0.530 261 I N -0.314 120.425 120.570 0.282 0.000 2.619 261 I HA 0.719 4.890 4.170 0.002 0.000 0.292 261 I C -1.328 174.948 176.117 0.265 0.000 1.100 261 I CA -1.179 60.263 61.300 0.236 0.000 1.043 261 I CB 1.694 39.830 38.000 0.228 0.000 1.239 261 I HN 0.731 nan 8.210 nan 0.000 0.420 262 F N 8.152 128.135 119.950 0.054 0.000 2.458 262 F HA 0.722 5.250 4.527 0.002 0.000 0.336 262 F C -1.794 174.002 175.800 -0.008 0.000 1.114 262 F CA -0.588 57.450 58.000 0.063 0.000 0.987 262 F CB 1.298 40.333 39.000 0.058 0.000 1.130 262 F HN 0.188 nan 8.300 nan 0.000 0.458 263 L N 7.252 128.011 121.223 -0.774 0.000 2.376 263 L HA 0.349 4.690 4.340 0.002 0.000 0.275 263 L C -1.560 174.853 176.870 -0.761 0.000 0.987 263 L CA -0.596 53.841 54.840 -0.671 0.000 0.828 263 L CB 1.648 43.399 42.059 -0.514 0.000 1.249 263 L HN 0.570 nan 8.230 nan 0.000 0.409 264 Y N 4.929 124.897 120.300 -0.554 0.000 2.787 264 Y HA 0.500 5.051 4.550 0.002 0.000 0.352 264 Y C -2.488 173.292 175.900 -0.200 0.000 1.027 264 Y CA -2.431 55.484 58.100 -0.309 0.000 1.219 264 Y CB 0.785 39.160 38.460 -0.142 0.000 1.110 264 Y HN 0.416 nan 8.280 nan 0.000 0.614 265 P HA 0.380 nan 4.420 nan 0.000 0.293 265 P C -0.692 176.638 177.300 0.051 0.000 1.304 265 P CA -0.548 62.523 63.100 -0.048 0.000 0.767 265 P CB 0.801 32.410 31.700 -0.151 0.000 1.247 266 A N 0.604 123.464 122.820 0.067 0.000 2.351 266 A HA 0.537 4.858 4.320 0.002 0.000 0.257 266 A C 0.191 177.819 177.584 0.074 0.000 1.087 266 A CA 0.019 52.100 52.037 0.072 0.000 0.798 266 A CB -0.852 18.192 19.000 0.072 0.000 1.033 266 A HN 0.801 nan 8.150 nan 0.000 0.488 267 N N -0.715 118.001 118.700 0.026 0.000 2.853 267 N HA 0.335 5.076 4.740 0.002 0.000 0.258 267 N C -0.009 175.531 175.510 0.049 0.000 1.444 267 N CA -0.827 52.240 53.050 0.029 0.000 0.837 267 N CB 0.921 39.357 38.487 -0.085 0.000 1.489 267 N HN 0.375 nan 8.380 nan 0.000 0.529 268 K N 0.017 120.463 120.400 0.077 0.000 2.063 268 K HA -0.072 4.249 4.320 0.002 0.000 0.208 268 K C 0.993 177.636 176.600 0.072 0.000 1.048 268 K CA 1.372 57.701 56.287 0.070 0.000 0.928 268 K CB -0.163 32.377 32.500 0.067 0.000 0.713 268 K HN 0.461 nan 8.250 nan 0.000 0.442 269 K N 0.206 120.667 120.400 0.103 0.000 2.217 269 K HA 0.011 4.332 4.320 0.002 0.000 0.202 269 K C 0.266 176.907 176.600 0.068 0.000 1.051 269 K CA 0.732 57.081 56.287 0.103 0.000 0.952 269 K CB 0.328 32.933 32.500 0.174 0.000 0.736 269 K HN -0.098 nan 8.250 nan 0.000 0.453 270 S N 1.304 117.030 115.700 0.044 0.000 2.158 270 S HA 0.167 4.638 4.470 0.002 0.000 0.160 270 S C -2.215 172.403 174.600 0.031 0.000 1.693 270 S CA -0.983 57.234 58.200 0.029 0.000 1.251 270 S CB 1.384 64.597 63.200 0.023 0.000 1.153 270 S HN 0.068 nan 8.310 nan 0.000 0.439 271 P HA -0.014 nan 4.420 nan 0.000 0.226 271 P C -0.005 177.318 177.300 0.039 0.000 1.153 271 P CA 0.805 63.929 63.100 0.039 0.000 0.777 271 P CB -0.088 31.634 31.700 0.037 0.000 0.794 272 N N -0.174 118.544 118.700 0.030 0.000 2.401 272 N HA 0.356 5.097 4.740 0.002 0.000 0.264 272 N C 0.276 175.798 175.510 0.020 0.000 1.238 272 N CA -0.111 52.954 53.050 0.026 0.000 0.889 272 N CB 0.682 39.178 38.487 0.016 0.000 1.196 272 N HN 0.060 nan 8.380 nan 0.000 0.511 273 G N 1.730 110.551 108.800 0.035 0.000 2.781 273 G HA2 -0.306 3.655 3.960 0.002 0.000 0.683 273 G HA3 -0.306 3.655 3.960 0.002 0.000 0.683 273 G C 0.199 175.090 174.900 -0.015 0.000 1.390 273 G CA 0.003 45.130 45.100 0.046 0.000 0.850 273 G HN 0.370 nan 8.290 nan 0.000 0.557 274 K N -0.816 119.514 120.400 -0.118 0.000 2.350 274 K HA 0.376 4.697 4.320 0.002 0.000 0.196 274 K C 1.220 177.652 176.600 -0.280 0.000 1.084 274 K CA 0.175 56.321 56.287 -0.235 0.000 0.967 274 K CB 0.032 32.305 32.500 -0.378 0.000 0.950 274 K HN 0.545 nan 8.250 nan 0.000 0.512 275 L N 3.614 124.627 121.223 -0.351 0.000 2.416 275 L HA 0.250 4.591 4.340 0.002 0.000 0.272 275 L C 0.117 176.892 176.870 -0.158 0.000 1.161 275 L CA -0.822 53.878 54.840 -0.232 0.000 0.845 275 L CB 0.687 42.641 42.059 -0.174 0.000 1.119 275 L HN 0.174 nan 8.230 nan 0.000 0.464 276 R N 2.588 122.981 120.500 -0.179 0.000 2.389 276 R HA 0.083 4.423 4.340 0.002 0.000 0.295 276 R C 0.779 176.875 176.300 -0.340 0.000 1.075 276 R CA -0.546 55.369 56.100 -0.307 0.000 1.005 276 R CB 0.829 30.780 30.300 -0.581 0.000 0.987 276 R HN 0.517 nan 8.270 nan 0.000 0.452 277 L N 3.920 124.982 121.223 -0.268 0.000 1.994 277 L HA -0.154 4.187 4.340 0.002 0.000 0.208 277 L C 1.943 178.702 176.870 -0.185 0.000 1.071 277 L CA 1.833 56.569 54.840 -0.174 0.000 0.745 277 L CB -0.440 41.554 42.059 -0.109 0.000 0.892 277 L HN 0.634 nan 8.230 nan 0.000 0.431 278 L N -1.225 119.833 121.223 -0.275 0.000 2.027 278 L HA -0.205 4.136 4.340 0.002 0.000 0.206 278 L C 2.006 178.863 176.870 -0.023 0.000 1.074 278 L CA 1.796 56.571 54.840 -0.108 0.000 0.745 278 L CB -0.578 41.445 42.059 -0.060 0.000 0.898 278 L HN 0.559 nan 8.230 nan 0.000 0.433 279 Y N -3.516 116.809 120.300 0.040 0.000 2.557 279 Y HA 0.373 4.924 4.550 0.001 0.000 0.247 279 Y C 1.526 177.442 175.900 0.026 0.000 1.164 279 Y CA -0.636 57.489 58.100 0.040 0.000 1.218 279 Y CB -0.288 38.190 38.460 0.028 0.000 1.210 279 Y HN 0.042 nan 8.280 nan 0.000 0.529 280 E N -0.161 120.023 120.200 -0.025 0.000 2.476 280 E HA 0.061 4.412 4.350 0.002 0.000 0.193 280 E C 1.476 178.059 176.600 -0.028 0.000 0.966 280 E CA 0.826 57.226 56.400 -0.001 0.000 1.114 280 E CB -0.237 29.454 29.700 -0.016 0.000 1.151 280 E HN 0.330 nan 8.360 nan 0.000 0.487 281 C N 1.459 120.731 119.300 -0.048 0.000 2.453 281 C HA -0.036 4.425 4.460 0.002 0.000 0.277 281 C C 2.420 177.414 174.990 0.006 0.000 1.262 281 C CA 0.815 59.825 59.018 -0.013 0.000 1.718 281 C CB -1.271 26.458 27.740 -0.019 0.000 2.031 281 C HN 0.453 nan 8.230 nan 0.000 0.480 282 N N 1.234 119.938 118.700 0.006 0.000 2.058 282 N HA -0.113 4.628 4.740 0.002 0.000 0.191 282 N C -1.007 174.525 175.510 0.036 0.000 1.037 282 N CA 1.380 54.452 53.050 0.037 0.000 0.848 282 N CB -0.797 37.725 38.487 0.059 0.000 1.021 282 N HN 0.396 nan 8.380 nan 0.000 0.422 283 P HA -0.141 nan 4.420 nan 0.000 0.215 283 P C 1.188 178.511 177.300 0.037 0.000 1.153 283 P CA 1.257 64.335 63.100 -0.037 0.000 0.853 283 P CB 0.088 31.725 31.700 -0.104 0.000 0.788 284 M N -1.156 118.453 119.600 0.015 0.000 2.175 284 M HA -0.034 4.447 4.480 0.002 0.000 0.264 284 M C 2.128 178.453 176.300 0.042 0.000 1.063 284 M CA 1.630 56.937 55.300 0.011 0.000 1.119 284 M CB -2.037 30.526 32.600 -0.061 0.000 1.377 284 M HN -0.116 nan 8.290 nan 0.000 0.415 285 A N -0.756 122.096 122.820 0.054 0.000 1.877 285 A HA -0.234 4.087 4.320 0.002 0.000 0.216 285 A C 2.216 179.851 177.584 0.084 0.000 1.186 285 A CA 1.568 53.642 52.037 0.062 0.000 0.620 285 A CB -1.274 17.765 19.000 0.064 0.000 0.822 285 A HN 0.504 nan 8.150 nan 0.000 0.443 286 Y N 0.520 120.810 120.300 -0.017 0.000 2.128 286 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 286 Y C 2.397 178.287 175.900 -0.017 0.000 1.154 286 Y CA 2.055 60.142 58.100 -0.021 0.000 1.149 286 Y CB -0.212 38.219 38.460 -0.048 0.000 0.976 286 Y HN 0.087 nan 8.280 nan 0.000 0.505 287 V N 0.140 120.101 119.914 0.078 0.000 2.287 287 V HA -0.390 3.731 4.120 0.002 0.000 0.248 287 V C 2.418 178.488 176.094 -0.040 0.000 1.053 287 V CA 2.051 64.356 62.300 0.007 0.000 1.027 287 V CB -0.665 31.220 31.823 0.102 0.000 0.646 287 V HN 0.453 nan 8.190 nan 0.000 0.447 288 M N -0.429 119.167 119.600 -0.008 0.000 2.065 288 M HA -0.181 4.300 4.480 0.002 0.000 0.259 288 M C 2.266 178.537 176.300 -0.048 0.000 1.069 288 M CA 1.791 57.082 55.300 -0.015 0.000 1.110 288 M CB -1.253 31.351 32.600 0.006 0.000 1.328 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.271 119.887 120.200 -0.070 0.000 2.085 289 E HA -0.198 4.153 4.350 0.002 0.000 0.194 289 E C 1.972 178.488 176.600 -0.140 0.000 0.994 289 E CA 0.898 57.243 56.400 -0.091 0.000 0.801 289 E CB -0.164 29.486 29.700 -0.083 0.000 0.743 289 E HN 0.334 nan 8.360 nan 0.000 0.453 290 K N 0.330 120.586 120.400 -0.240 0.000 2.209 290 K HA -0.047 4.274 4.320 0.002 0.000 0.204 290 K C 1.628 178.153 176.600 -0.124 0.000 1.048 290 K CA 0.827 56.973 56.287 -0.235 0.000 0.940 290 K CB -0.090 32.191 32.500 -0.364 0.000 0.729 290 K HN 0.068 nan 8.250 nan 0.000 0.451 291 A N -0.208 122.556 122.820 -0.094 0.000 2.307 291 A HA 0.350 4.671 4.320 0.002 0.000 0.218 291 A C 1.165 178.725 177.584 -0.040 0.000 1.228 291 A CA 0.709 52.712 52.037 -0.058 0.000 0.857 291 A CB -0.146 18.827 19.000 -0.045 0.000 0.897 291 A HN 0.309 nan 8.150 nan 0.000 0.495 292 G N -1.597 107.177 108.800 -0.042 0.000 2.143 292 G HA2 -0.059 3.902 3.960 0.002 0.000 0.248 292 G HA3 -0.059 3.902 3.960 0.002 0.000 0.248 292 G C 0.691 175.585 174.900 -0.011 0.000 0.991 292 G CA 0.471 45.556 45.100 -0.024 0.000 0.689 292 G HN 1.318 nan 8.290 nan 0.000 0.522 293 G N -1.301 107.491 108.800 -0.013 0.000 2.568 293 G HA2 0.810 4.771 3.960 0.002 0.000 0.293 293 G HA3 0.810 4.771 3.960 0.002 0.000 0.293 293 G C -0.086 174.815 174.900 0.001 0.000 1.347 293 G CA -0.720 44.381 45.100 0.003 0.000 1.039 293 G HN 0.417 nan 8.290 nan 0.000 0.523 294 M N -0.947 118.658 119.600 0.009 0.000 2.691 294 M HA 0.660 5.141 4.480 0.002 0.000 0.293 294 M C -0.774 175.529 176.300 0.006 0.000 1.259 294 M CA -0.849 54.455 55.300 0.006 0.000 0.827 294 M CB 2.861 35.466 32.600 0.008 0.000 1.753 294 M HN 0.664 nan 8.290 nan 0.000 0.465 295 A N 1.076 123.897 122.820 0.002 0.000 2.485 295 A HA 0.674 4.995 4.320 0.002 0.000 0.285 295 A C -0.989 176.588 177.584 -0.012 0.000 1.045 295 A CA -0.545 51.492 52.037 0.000 0.000 0.792 295 A CB 1.564 20.575 19.000 0.019 0.000 1.307 295 A HN 0.736 nan 8.150 nan 0.000 0.406 296 T N -0.031 114.500 114.554 -0.038 0.000 2.916 296 T HA 0.603 4.954 4.350 0.002 0.000 0.292 296 T C 1.100 175.755 174.700 -0.075 0.000 1.055 296 T CA 0.494 62.563 62.100 -0.053 0.000 1.009 296 T CB 1.566 70.399 68.868 -0.059 0.000 1.118 296 T HN 1.361 nan 8.240 nan 0.000 0.497 297 T N -0.342 114.164 114.554 -0.080 0.000 3.107 297 T HA 0.450 4.800 4.350 0.002 0.000 0.249 297 T C 1.571 176.180 174.700 -0.151 0.000 1.096 297 T CA 1.087 63.137 62.100 -0.083 0.000 1.012 297 T CB -0.285 68.555 68.868 -0.047 0.000 0.977 297 T HN 1.502 nan 8.240 nan 0.000 0.527 298 G N 1.978 110.625 108.800 -0.255 0.000 3.400 298 G HA2 -0.293 3.668 3.960 0.002 0.000 0.209 298 G HA3 -0.293 3.668 3.960 0.002 0.000 0.209 298 G C 0.949 175.451 174.900 -0.664 0.000 1.411 298 G CA 0.213 44.882 45.100 -0.719 0.000 0.917 298 G HN 0.482 nan 8.290 nan 0.000 0.570 299 K N 1.763 121.996 120.400 -0.280 0.000 2.296 299 K HA 0.257 4.578 4.320 0.002 0.000 0.200 299 K C 0.892 177.472 176.600 -0.032 0.000 1.048 299 K CA 1.437 57.695 56.287 -0.048 0.000 0.966 299 K CB 0.035 32.563 32.500 0.047 0.000 0.754 299 K HN 0.802 nan 8.250 nan 0.000 0.466 300 E N -1.408 118.758 120.200 -0.056 0.000 2.422 300 E HA 0.408 4.759 4.350 0.002 0.000 0.280 300 E C -1.595 174.988 176.600 -0.027 0.000 1.091 300 E CA -1.110 55.275 56.400 -0.025 0.000 0.849 300 E CB 0.702 30.400 29.700 -0.004 0.000 1.353 300 E HN -0.080 nan 8.360 nan 0.000 0.449 301 A N 1.155 123.970 122.820 -0.009 0.000 2.520 301 A HA 0.223 4.544 4.320 0.002 0.000 0.245 301 A C 1.190 178.778 177.584 0.007 0.000 1.072 301 A CA -0.106 51.931 52.037 0.000 0.000 0.761 301 A CB 0.342 19.349 19.000 0.013 0.000 1.004 301 A HN 0.500 nan 8.150 nan 0.000 0.499 302 V N 3.342 123.261 119.914 0.008 0.000 2.392 302 V HA -0.264 3.857 4.120 0.002 0.000 0.249 302 V C 2.226 178.340 176.094 0.033 0.000 1.059 302 V CA 2.255 64.563 62.300 0.014 0.000 1.051 302 V CB -0.791 31.042 31.823 0.017 0.000 0.658 302 V HN 0.819 nan 8.190 nan 0.000 0.455 303 L N -0.359 120.894 121.223 0.051 0.000 2.551 303 L HA -0.063 4.278 4.340 0.002 0.000 0.228 303 L C 1.682 178.592 176.870 0.066 0.000 1.153 303 L CA 0.809 55.696 54.840 0.078 0.000 0.851 303 L CB -0.492 41.631 42.059 0.107 0.000 0.959 303 L HN 0.354 nan 8.230 nan 0.000 0.451 304 D N -0.559 119.867 120.400 0.043 0.000 2.354 304 D HA 0.053 4.694 4.640 0.002 0.000 0.209 304 D C 0.688 177.002 176.300 0.023 0.000 1.015 304 D CA 0.317 54.337 54.000 0.033 0.000 0.867 304 D CB 0.571 41.385 40.800 0.025 0.000 0.933 304 D HN 0.013 nan 8.370 nan 0.000 0.520 305 V N 2.379 122.304 119.914 0.019 0.000 2.479 305 V HA 0.040 4.161 4.120 0.002 0.000 0.281 305 V C 0.768 176.864 176.094 0.003 0.000 1.031 305 V CA -0.157 62.148 62.300 0.008 0.000 1.038 305 V CB 0.708 32.532 31.823 0.002 0.000 0.981 305 V HN -0.039 nan 8.190 nan 0.000 0.478 306 I N 8.461 129.029 120.570 -0.004 0.000 2.337 306 I HA 0.280 4.451 4.170 0.002 0.000 0.291 306 I C -1.941 174.161 176.117 -0.025 0.000 1.046 306 I CA -1.534 59.757 61.300 -0.016 0.000 1.324 306 I CB 1.290 39.281 38.000 -0.015 0.000 1.409 306 I HN 0.494 nan 8.210 nan 0.000 0.494 307 P HA 0.173 nan 4.420 nan 0.000 0.275 307 P C 0.389 177.662 177.300 -0.045 0.000 1.228 307 P CA -0.300 62.772 63.100 -0.047 0.000 0.786 307 P CB 0.840 32.500 31.700 -0.068 0.000 0.927 308 T N -3.129 111.403 114.554 -0.037 0.000 2.958 308 T HA 0.245 4.596 4.350 0.002 0.000 0.256 308 T C -0.148 174.535 174.700 -0.028 0.000 0.983 308 T CA -0.060 62.023 62.100 -0.029 0.000 0.924 308 T CB -0.218 68.640 68.868 -0.017 0.000 1.136 308 T HN 0.236 nan 8.240 nan 0.000 0.506 309 D N 0.805 121.185 120.400 -0.033 0.000 2.575 309 D HA 0.484 5.125 4.640 0.002 0.000 0.236 309 D C 1.215 177.469 176.300 -0.076 0.000 1.075 309 D CA -0.818 53.161 54.000 -0.034 0.000 0.860 309 D CB 1.968 42.767 40.800 -0.002 0.000 1.475 309 D HN 0.261 nan 8.370 nan 0.000 0.474 310 I N -1.600 118.890 120.570 -0.133 0.000 2.546 310 I HA -0.053 4.118 4.170 0.002 0.000 0.255 310 I C 0.654 176.596 176.117 -0.291 0.000 1.163 310 I CA 1.026 62.187 61.300 -0.232 0.000 1.457 310 I CB -0.052 37.770 38.000 -0.298 0.000 1.092 310 I HN 0.288 nan 8.210 nan 0.000 0.434 311 H N 1.910 121.003 119.070 0.038 0.000 2.507 311 H HA 0.287 4.844 4.556 0.002 0.000 0.294 311 H C 0.156 175.454 175.328 -0.049 0.000 1.064 311 H CA -0.314 55.750 56.048 0.028 0.000 1.138 311 H CB -0.275 29.534 29.762 0.077 0.000 1.515 311 H HN 0.543 nan 8.280 nan 0.000 0.547 312 Q N 1.759 121.552 119.800 -0.013 0.000 2.330 312 Q HA 0.057 4.398 4.340 0.002 0.000 0.279 312 Q C -0.314 175.645 176.000 -0.068 0.000 1.024 312 Q CA 0.000 55.785 55.803 -0.031 0.000 0.900 312 Q CB 0.720 29.430 28.738 -0.047 0.000 1.221 312 Q HN 0.325 nan 8.270 nan 0.000 0.396 313 R N 1.683 122.156 120.500 -0.045 0.000 2.486 313 R HA 0.707 5.048 4.340 0.002 0.000 0.286 313 R C -0.994 175.276 176.300 -0.050 0.000 0.999 313 R CA -0.276 55.787 56.100 -0.062 0.000 0.993 313 R CB 1.662 31.936 30.300 -0.044 0.000 1.084 313 R HN 0.678 nan 8.270 nan 0.000 0.487 314 A N 3.166 125.952 122.820 -0.057 0.000 2.515 314 A HA 0.709 5.030 4.320 0.002 0.000 0.296 314 A C -2.647 174.925 177.584 -0.021 0.000 1.094 314 A CA -1.937 50.081 52.037 -0.032 0.000 0.718 314 A CB 1.652 20.632 19.000 -0.034 0.000 1.307 314 A HN 0.421 nan 8.150 nan 0.000 0.408 315 P HA 0.498 nan 4.420 nan 0.000 0.279 315 P C -0.964 176.332 177.300 -0.006 0.000 1.252 315 P CA -0.439 62.669 63.100 0.013 0.000 0.811 315 P CB 1.405 33.113 31.700 0.013 0.000 1.035 316 V N 3.064 122.977 119.914 -0.001 0.000 2.733 316 V HA 0.516 4.637 4.120 0.002 0.000 0.306 316 V C -1.434 174.598 176.094 -0.104 0.000 1.084 316 V CA -0.672 61.620 62.300 -0.013 0.000 0.905 316 V CB 1.488 33.355 31.823 0.073 0.000 1.010 316 V HN 0.246 nan 8.190 nan 0.000 0.424 317 I N 8.017 128.485 120.570 -0.170 0.000 2.418 317 I HA 0.710 4.881 4.170 0.002 0.000 0.287 317 I C -0.628 175.407 176.117 -0.136 0.000 1.008 317 I CA -0.280 60.837 61.300 -0.305 0.000 1.104 317 I CB 1.656 39.261 38.000 -0.659 0.000 1.264 317 I HN 0.632 nan 8.210 nan 0.000 0.438 318 L N 4.176 125.380 121.223 -0.033 0.000 2.409 318 L HA 1.171 5.512 4.340 0.002 0.000 0.255 318 L C -0.081 176.830 176.870 0.067 0.000 1.027 318 L CA -0.363 54.498 54.840 0.036 0.000 0.834 318 L CB 1.675 43.786 42.059 0.086 0.000 1.426 318 L HN 0.759 nan 8.230 nan 0.000 0.411 319 G N -0.522 108.311 108.800 0.055 0.000 2.302 319 G HA2 0.227 4.188 3.960 0.002 0.000 0.264 319 G HA3 0.227 4.188 3.960 0.002 0.000 0.264 319 G C -1.183 173.752 174.900 0.058 0.000 1.335 319 G CA -0.385 44.758 45.100 0.072 0.000 0.982 319 G HN 0.843 nan 8.290 nan 0.000 0.473 320 S N 2.764 118.511 115.700 0.079 0.000 2.558 320 S HA 0.319 4.790 4.470 0.002 0.000 0.288 320 S C -0.794 173.847 174.600 0.068 0.000 1.318 320 S CA 0.157 58.399 58.200 0.071 0.000 1.056 320 S CB 1.532 64.788 63.200 0.094 0.000 0.853 320 S HN 0.537 nan 8.310 nan 0.000 0.505 321 P HA -0.139 nan 4.420 nan 0.000 0.215 321 P C 0.628 177.965 177.300 0.061 0.000 1.153 321 P CA 1.216 64.343 63.100 0.045 0.000 0.853 321 P CB 0.063 31.782 31.700 0.033 0.000 0.788 322 D N -0.123 120.323 120.400 0.077 0.000 2.117 322 D HA -0.143 4.498 4.640 0.002 0.000 0.197 322 D C 1.763 178.140 176.300 0.128 0.000 0.987 322 D CA 1.032 55.089 54.000 0.095 0.000 0.829 322 D CB -0.786 40.075 40.800 0.102 0.000 0.961 322 D HN 0.178 nan 8.370 nan 0.000 0.460 323 D N 0.227 120.724 120.400 0.162 0.000 2.092 323 D HA -0.109 4.532 4.640 0.002 0.000 0.193 323 D C 2.283 178.648 176.300 0.109 0.000 0.994 323 D CA 0.773 54.902 54.000 0.215 0.000 0.828 323 D CB -0.229 40.739 40.800 0.279 0.000 0.963 323 D HN 0.090 nan 8.370 nan 0.000 0.450 324 V N 1.353 121.300 119.914 0.055 0.000 2.490 324 V HA -0.192 3.929 4.120 0.002 0.000 0.250 324 V C 2.650 178.771 176.094 0.046 0.000 1.061 324 V CA 0.967 63.271 62.300 0.005 0.000 1.064 324 V CB -0.466 31.356 31.823 -0.001 0.000 0.670 324 V HN 0.159 nan 8.190 nan 0.000 0.461 325 L N -0.167 121.088 121.223 0.053 0.000 2.027 325 L HA -0.177 4.164 4.340 0.002 0.000 0.206 325 L C 2.643 179.543 176.870 0.050 0.000 1.074 325 L CA 1.936 56.804 54.840 0.047 0.000 0.745 325 L CB -0.618 41.468 42.059 0.046 0.000 0.898 325 L HN 0.362 nan 8.230 nan 0.000 0.433 326 E N 0.036 120.285 120.200 0.082 0.000 2.147 326 E HA -0.310 4.041 4.350 0.002 0.000 0.199 326 E C 2.093 178.733 176.600 0.068 0.000 1.005 326 E CA 1.710 58.178 56.400 0.114 0.000 0.810 326 E CB -0.101 29.729 29.700 0.217 0.000 0.736 326 E HN 0.427 nan 8.360 nan 0.000 0.460 327 F N 0.607 120.411 119.950 -0.245 0.000 2.206 327 F HA -0.036 4.492 4.527 0.002 0.000 0.298 327 F C 1.861 177.566 175.800 -0.158 0.000 1.090 327 F CA 0.865 58.590 58.000 -0.458 0.000 1.323 327 F CB -0.066 38.407 39.000 -0.878 0.000 1.028 327 F HN -0.035 nan 8.300 nan 0.000 0.492 328 L N 0.359 121.521 121.223 -0.102 0.000 2.083 328 L HA -0.208 4.133 4.340 0.002 0.000 0.209 328 L C 2.324 179.150 176.870 -0.074 0.000 1.083 328 L CA 1.431 56.209 54.840 -0.103 0.000 0.752 328 L CB -0.591 41.467 42.059 -0.003 0.000 0.899 328 L HN 0.093 nan 8.230 nan 0.000 0.433 329 K N -0.700 119.669 120.400 -0.053 0.000 2.211 329 K HA -0.102 4.219 4.320 0.002 0.000 0.203 329 K C 1.948 178.519 176.600 -0.048 0.000 1.050 329 K CA 0.869 57.139 56.287 -0.028 0.000 0.945 329 K CB 0.014 32.514 32.500 -0.001 0.000 0.732 329 K HN 0.149 nan 8.250 nan 0.000 0.451 330 V N 0.129 119.987 119.914 -0.093 0.000 2.446 330 V HA -0.203 3.918 4.120 0.002 0.000 0.244 330 V C 1.891 177.941 176.094 -0.073 0.000 1.039 330 V CA 1.224 63.488 62.300 -0.061 0.000 1.045 330 V CB -0.474 31.333 31.823 -0.028 0.000 0.681 330 V HN 0.242 nan 8.190 nan 0.000 0.459 331 Y N 1.448 121.487 120.300 -0.436 0.000 2.165 331 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 331 Y C 2.552 178.363 175.900 -0.149 0.000 1.155 331 Y CA 2.303 60.184 58.100 -0.365 0.000 1.164 331 Y CB -0.045 38.085 38.460 -0.551 0.000 0.978 331 Y HN 0.289 nan 8.280 nan 0.000 0.513 332 E N 0.831 121.036 120.200 0.010 0.000 2.049 332 E HA -0.263 4.088 4.350 0.002 0.000 0.198 332 E C 2.260 178.801 176.600 -0.098 0.000 1.007 332 E CA 1.980 58.368 56.400 -0.020 0.000 0.809 332 E CB -0.377 29.323 29.700 -0.001 0.000 0.749 332 E HN 0.501 nan 8.360 nan 0.000 0.450 333 K N -0.485 119.849 120.400 -0.110 0.000 2.001 333 K HA -0.228 4.093 4.320 0.002 0.000 0.214 333 K C 1.606 178.042 176.600 -0.273 0.000 1.050 333 K CA 1.952 58.127 56.287 -0.188 0.000 0.934 333 K CB -0.435 31.935 32.500 -0.216 0.000 0.718 333 K HN 0.287 nan 8.250 nan 0.000 0.443 334 H N 0.323 119.281 119.070 -0.188 0.000 2.566 334 H HA 0.038 4.595 4.556 0.001 0.000 0.277 334 H C 1.240 176.414 175.328 -0.256 0.000 1.046 334 H CA 0.554 56.477 56.048 -0.208 0.000 1.172 334 H CB 0.035 29.665 29.762 -0.221 0.000 1.319 334 H HN 0.348 nan 8.280 nan 0.000 0.621 335 S N -1.136 114.452 115.700 -0.186 0.000 4.158 335 S HA -0.314 4.157 4.470 0.002 0.000 0.539 335 S C 0.554 174.997 174.600 -0.263 0.000 1.860 335 S CA 1.739 59.837 58.200 -0.171 0.000 4.243 335 S CB -1.296 61.838 63.200 -0.111 0.000 0.295 335 S HN 0.976 nan 8.310 nan 0.000 0.455 336 A N 0.000 122.683 122.820 -0.229 0.000 2.254 336 A HA 0.000 4.321 4.320 0.002 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.001 19.000 0.002 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486