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 2fie_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX 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 0.000 176.312 176.300 0.020 0.000 2.045 9 D CA 0.000 54.010 54.000 0.016 0.000 0.868 9 D CB 0.000 40.813 40.800 0.022 0.000 0.688 10 V N 1.401 121.331 119.914 0.026 0.000 2.617 10 V HA 0.759 4.841 4.120 -0.064 0.000 0.298 10 V C -0.935 175.192 176.094 0.055 0.000 1.048 10 V CA -0.124 62.195 62.300 0.032 0.000 0.964 10 V CB 1.489 33.330 31.823 0.029 0.000 1.004 10 V HN 0.561 nan 8.190 nan 0.000 0.466 11 N N 1.879 120.622 118.700 0.071 0.000 2.331 11 N HA 0.514 5.216 4.740 -0.064 0.000 0.280 11 N C -1.137 174.477 175.510 0.173 0.000 1.155 11 N CA -0.049 53.075 53.050 0.125 0.000 0.822 11 N CB 2.692 41.269 38.487 0.150 0.000 1.619 11 N HN 0.937 nan 8.380 nan 0.000 0.476 12 T N -0.764 113.927 114.554 0.229 0.000 2.930 12 T HA 0.314 4.626 4.350 -0.064 0.000 0.290 12 T C 1.358 176.271 174.700 0.356 0.000 1.052 12 T CA -0.677 61.592 62.100 0.282 0.000 1.017 12 T CB 1.581 70.557 68.868 0.180 0.000 1.137 12 T HN 0.264 nan 8.240 nan 0.000 0.511 13 L N 1.595 122.977 121.223 0.265 0.000 2.013 13 L HA -0.056 4.246 4.340 -0.064 0.000 0.212 13 L C 2.525 179.412 176.870 0.029 0.000 1.073 13 L CA 2.417 57.166 54.840 -0.151 0.000 0.753 13 L CB -1.402 40.371 42.059 -0.476 0.000 0.890 13 L HN 0.971 nan 8.230 nan 0.000 0.432 14 T N -0.789 113.803 114.554 0.064 0.000 2.746 14 T HA -0.228 4.084 4.350 -0.064 0.000 0.267 14 T C 2.000 176.749 174.700 0.082 0.000 1.039 14 T CA 1.734 63.864 62.100 0.051 0.000 1.142 14 T CB -0.273 68.618 68.868 0.040 0.000 0.866 14 T HN 0.364 nan 8.240 nan 0.000 0.444 15 R N -0.074 120.499 120.500 0.122 0.000 2.115 15 R HA 0.012 4.314 4.340 -0.064 0.000 0.226 15 R C 2.137 178.522 176.300 0.142 0.000 1.100 15 R CA 0.990 57.156 56.100 0.110 0.000 0.980 15 R CB -0.440 29.928 30.300 0.112 0.000 0.875 15 R HN 0.410 nan 8.270 nan 0.000 0.445 16 F N 0.159 120.165 119.950 0.093 0.000 2.186 16 F HA -0.105 4.383 4.527 -0.063 0.000 0.299 16 F C 1.618 177.454 175.800 0.060 0.000 1.090 16 F CA 1.218 59.288 58.000 0.118 0.000 1.307 16 F CB -0.060 39.108 39.000 0.279 0.000 1.019 16 F HN -0.175 nan 8.300 nan 0.000 0.489 17 V N 0.568 120.584 119.914 0.171 0.000 2.453 17 V HA -0.287 3.795 4.120 -0.064 0.000 0.247 17 V C 2.331 178.394 176.094 -0.052 0.000 1.048 17 V CA 1.987 64.310 62.300 0.038 0.000 1.049 17 V CB -0.558 31.286 31.823 0.035 0.000 0.672 17 V HN 0.368 nan 8.190 nan 0.000 0.457 18 M N -0.573 119.009 119.600 -0.029 0.000 2.229 18 M HA -0.143 4.299 4.480 -0.064 0.000 0.264 18 M C 2.045 178.307 176.300 -0.063 0.000 1.063 18 M CA 1.636 56.914 55.300 -0.036 0.000 1.114 18 M CB -0.345 32.247 32.600 -0.014 0.000 1.387 18 M HN 0.365 nan 8.290 nan 0.000 0.420 19 E N -0.248 119.893 120.200 -0.098 0.000 2.371 19 E HA -0.109 4.203 4.350 -0.064 0.000 0.194 19 E C 1.827 178.332 176.600 -0.158 0.000 1.012 19 E CA 0.393 56.724 56.400 -0.115 0.000 0.860 19 E CB 0.171 29.800 29.700 -0.119 0.000 0.811 19 E HN 0.353 nan 8.360 nan 0.000 0.502 20 E N 0.230 120.298 120.200 -0.219 0.000 2.112 20 E HA -0.066 4.246 4.350 -0.064 0.000 0.190 20 E C 2.135 178.675 176.600 -0.100 0.000 0.979 20 E CA 0.824 57.103 56.400 -0.201 0.000 0.814 20 E CB -0.369 29.187 29.700 -0.240 0.000 0.762 20 E HN 0.319 nan 8.360 nan 0.000 0.460 21 G N 1.441 110.194 108.800 -0.078 0.000 2.421 21 G HA2 -0.265 3.657 3.960 -0.064 0.000 0.216 21 G HA3 -0.265 3.657 3.960 -0.064 0.000 0.216 21 G C 1.688 176.568 174.900 -0.033 0.000 1.171 21 G CA 0.384 45.459 45.100 -0.041 0.000 0.775 21 G HN 0.150 nan 8.290 nan 0.000 0.543 22 R N 0.376 120.851 120.500 -0.041 0.000 2.096 22 R HA -0.031 4.271 4.340 -0.064 0.000 0.235 22 R C 2.591 178.873 176.300 -0.030 0.000 1.127 22 R CA 1.200 57.281 56.100 -0.032 0.000 0.968 22 R CB -0.260 30.019 30.300 -0.035 0.000 0.861 22 R HN 0.352 nan 8.270 nan 0.000 0.440 23 K N 0.332 120.706 120.400 -0.043 0.000 1.973 23 K HA -0.077 4.205 4.320 -0.064 0.000 0.212 23 K C 2.094 178.683 176.600 -0.020 0.000 1.047 23 K CA 1.470 57.736 56.287 -0.035 0.000 0.937 23 K CB -0.210 32.260 32.500 -0.050 0.000 0.721 23 K HN 0.101 nan 8.250 nan 0.000 0.440 24 A N 1.043 123.853 122.820 -0.018 0.000 2.125 24 A HA -0.106 4.176 4.320 -0.064 0.000 0.219 24 A C 0.265 177.852 177.584 0.006 0.000 1.156 24 A CA 0.598 52.635 52.037 -0.001 0.000 0.671 24 A CB -0.388 18.615 19.000 0.006 0.000 0.794 24 A HN 0.382 nan 8.150 nan 0.000 0.459 25 R N -1.138 119.362 120.500 0.000 0.000 3.127 25 R HA -0.174 4.128 4.340 -0.064 0.000 0.247 25 R C 0.603 176.911 176.300 0.015 0.000 0.896 25 R CA 0.177 56.280 56.100 0.005 0.000 0.624 25 R CB -2.065 28.237 30.300 0.004 0.000 1.154 25 R HN 0.666 nan 8.270 nan 0.000 0.474 26 G N -0.574 108.239 108.800 0.021 0.000 2.828 26 G HA2 0.313 4.235 3.960 -0.064 0.000 0.244 26 G HA3 0.313 4.235 3.960 -0.064 0.000 0.244 26 G C 1.141 176.062 174.900 0.036 0.000 1.365 26 G CA 0.091 45.212 45.100 0.036 0.000 1.041 26 G HN 0.235 nan 8.290 nan 0.000 0.560 27 T N -3.566 111.019 114.554 0.051 0.000 2.867 27 T HA 0.253 4.564 4.350 -0.064 0.000 0.268 27 T C 1.864 176.592 174.700 0.047 0.000 1.057 27 T CA 1.567 63.696 62.100 0.048 0.000 1.136 27 T CB -0.163 68.741 68.868 0.059 0.000 0.874 27 T HN 2.172 nan 8.240 nan 0.000 0.466 28 G N 0.564 109.398 108.800 0.055 0.000 2.218 28 G HA2 -0.241 3.681 3.960 -0.064 0.000 0.216 28 G HA3 -0.241 3.681 3.960 -0.064 0.000 0.216 28 G C 0.692 175.624 174.900 0.053 0.000 0.994 28 G CA 0.422 45.544 45.100 0.038 0.000 0.637 28 G HN 0.510 nan 8.290 nan 0.000 0.505 29 E N -0.358 119.906 120.200 0.106 0.000 2.021 29 E HA -0.145 4.167 4.350 -0.064 0.000 0.200 29 E C 2.452 179.102 176.600 0.083 0.000 1.015 29 E CA 1.586 58.080 56.400 0.155 0.000 0.824 29 E CB -0.171 29.709 29.700 0.299 0.000 0.762 29 E HN 0.438 nan 8.360 nan 0.000 0.454 30 L N 1.092 122.336 121.223 0.036 0.000 2.189 30 L HA -0.205 4.097 4.340 -0.064 0.000 0.214 30 L C 2.113 178.899 176.870 -0.141 0.000 1.097 30 L CA 1.866 56.567 54.840 -0.231 0.000 0.764 30 L CB -0.580 41.305 42.059 -0.290 0.000 0.900 30 L HN 0.117 nan 8.230 nan 0.000 0.436 31 T N -1.298 113.218 114.554 -0.063 0.000 2.770 31 T HA -0.172 4.139 4.350 -0.064 0.000 0.263 31 T C 1.803 176.465 174.700 -0.062 0.000 1.039 31 T CA 1.483 63.548 62.100 -0.058 0.000 1.142 31 T CB -0.151 68.698 68.868 -0.032 0.000 0.868 31 T HN 0.464 nan 8.240 nan 0.000 0.435 32 Q N 0.086 119.863 119.800 -0.038 0.000 2.167 32 Q HA -0.002 4.300 4.340 -0.064 0.000 0.202 32 Q C 2.289 178.255 176.000 -0.057 0.000 0.970 32 Q CA 0.661 56.444 55.803 -0.033 0.000 0.855 32 Q CB -0.204 28.534 28.738 0.001 0.000 0.911 32 Q HN 0.298 nan 8.270 nan 0.000 0.438 33 L N 0.837 122.013 121.223 -0.079 0.000 2.005 33 L HA -0.160 4.142 4.340 -0.064 0.000 0.207 33 L C 2.022 178.774 176.870 -0.196 0.000 1.072 33 L CA 1.608 56.372 54.840 -0.126 0.000 0.744 33 L CB -0.977 40.979 42.059 -0.171 0.000 0.895 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 L N -0.158 120.939 121.223 -0.211 0.000 2.012 34 L HA -0.287 4.015 4.340 -0.064 0.000 0.210 34 L C 2.497 179.234 176.870 -0.221 0.000 1.073 34 L CA 1.856 56.541 54.840 -0.259 0.000 0.748 34 L CB -0.806 41.131 42.059 -0.204 0.000 0.891 34 L HN 0.498 nan 8.230 nan 0.000 0.431 35 N N -0.251 118.362 118.700 -0.145 0.000 2.036 35 N HA -0.211 4.491 4.740 -0.064 0.000 0.195 35 N C 1.910 177.358 175.510 -0.103 0.000 1.037 35 N CA 1.883 54.871 53.050 -0.102 0.000 0.855 35 N CB 0.105 38.552 38.487 -0.066 0.000 1.033 35 N HN 0.204 nan 8.380 nan 0.000 0.423 36 S N 0.906 116.542 115.700 -0.106 0.000 2.359 36 S HA -0.141 4.291 4.470 -0.064 0.000 0.224 36 S C 1.872 176.385 174.600 -0.144 0.000 1.035 36 S CA 0.767 58.907 58.200 -0.099 0.000 1.018 36 S CB -0.424 62.726 63.200 -0.084 0.000 0.876 36 S HN 0.274 nan 8.310 nan 0.000 0.448 37 L N 1.594 122.682 121.223 -0.223 0.000 1.970 37 L HA -0.139 4.163 4.340 -0.064 0.000 0.212 37 L C 2.649 179.386 176.870 -0.222 0.000 1.071 37 L CA 1.865 56.513 54.840 -0.319 0.000 0.751 37 L CB -1.355 40.375 42.059 -0.548 0.000 0.889 37 L HN 0.520 nan 8.230 nan 0.000 0.432 38 C N -1.002 118.186 119.300 -0.188 0.000 2.391 38 C HA -0.264 4.158 4.460 -0.064 0.000 0.276 38 C C 2.761 177.796 174.990 0.075 0.000 1.217 38 C CA 1.936 60.931 59.018 -0.039 0.000 1.766 38 C CB -1.187 26.542 27.740 -0.017 0.000 2.046 38 C HN 0.686 nan 8.230 nan 0.000 0.475 39 T N 0.700 115.254 114.554 0.000 0.000 2.708 39 T HA -0.075 4.237 4.350 -0.064 0.000 0.266 39 T C 2.181 176.881 174.700 -0.001 0.000 1.037 39 T CA 1.881 63.981 62.100 -0.000 0.000 1.146 39 T CB -0.657 68.194 68.868 -0.028 0.000 0.865 39 T HN 0.751 nan 8.240 nan 0.000 0.435 40 A N 1.027 123.827 122.820 -0.033 0.000 1.892 40 A HA -0.119 4.163 4.320 -0.064 0.000 0.218 40 A C 2.582 180.179 177.584 0.022 0.000 1.188 40 A CA 1.745 53.760 52.037 -0.037 0.000 0.631 40 A CB -1.179 17.763 19.000 -0.098 0.000 0.822 40 A HN 0.364 nan 8.150 nan 0.000 0.447 41 V N 0.088 120.052 119.914 0.083 0.000 2.343 41 V HA -0.291 3.791 4.120 -0.064 0.000 0.247 41 V C 2.458 178.689 176.094 0.227 0.000 1.051 41 V CA 2.399 64.840 62.300 0.234 0.000 1.036 41 V CB -0.671 31.325 31.823 0.289 0.000 0.654 41 V HN 0.561 nan 8.190 nan 0.000 0.451 42 K N 0.114 120.603 120.400 0.148 0.000 2.097 42 K HA -0.097 4.185 4.320 -0.064 0.000 0.205 42 K C 2.295 178.880 176.600 -0.025 0.000 1.050 42 K CA 1.419 57.721 56.287 0.025 0.000 0.938 42 K CB -0.355 32.106 32.500 -0.065 0.000 0.718 42 K HN 0.486 nan 8.250 nan 0.000 0.442 43 A N 1.502 124.307 122.820 -0.025 0.000 1.898 43 A HA -0.104 4.178 4.320 -0.064 0.000 0.216 43 A C 2.114 179.645 177.584 -0.088 0.000 1.181 43 A CA 1.069 53.075 52.037 -0.052 0.000 0.620 43 A CB -0.503 18.472 19.000 -0.042 0.000 0.819 43 A HN 0.138 nan 8.150 nan 0.000 0.442 44 I N -0.628 119.882 120.570 -0.100 0.000 2.127 44 I HA -0.253 3.879 4.170 -0.064 0.000 0.241 44 I C 2.854 178.725 176.117 -0.410 0.000 1.075 44 I CA 1.582 62.756 61.300 -0.210 0.000 1.334 44 I CB -0.383 37.505 38.000 -0.186 0.000 1.040 44 I HN 0.417 nan 8.210 nan 0.000 0.405 45 S N 0.087 115.506 115.700 -0.469 0.000 2.359 45 S HA -0.294 4.138 4.470 -0.064 0.000 0.223 45 S C 2.319 176.789 174.600 -0.216 0.000 1.039 45 S CA 2.237 60.170 58.200 -0.445 0.000 1.042 45 S CB -0.470 62.708 63.200 -0.036 0.000 0.915 45 S HN 0.496 nan 8.310 nan 0.000 0.439 46 S N 0.692 116.311 115.700 -0.135 0.000 2.372 46 S HA -0.148 4.284 4.470 -0.064 0.000 0.227 46 S C 2.035 176.584 174.600 -0.085 0.000 1.044 46 S CA 1.837 59.985 58.200 -0.088 0.000 1.050 46 S CB -0.877 62.281 63.200 -0.070 0.000 0.901 46 S HN 0.738 nan 8.310 nan 0.000 0.447 47 A N 0.473 123.229 122.820 -0.106 0.000 1.897 47 A HA 0.083 4.364 4.320 -0.064 0.000 0.215 47 A C 2.382 179.914 177.584 -0.087 0.000 1.181 47 A CA 1.480 53.469 52.037 -0.081 0.000 0.620 47 A CB -1.041 17.912 19.000 -0.078 0.000 0.821 47 A HN 0.448 nan 8.150 nan 0.000 0.443 48 V N 0.090 119.912 119.914 -0.154 0.000 2.392 48 V HA -0.244 3.838 4.120 -0.064 0.000 0.249 48 V C 2.416 178.470 176.094 -0.066 0.000 1.059 48 V CA 2.257 64.478 62.300 -0.131 0.000 1.051 48 V CB -0.756 30.920 31.823 -0.244 0.000 0.658 48 V HN 0.472 nan 8.190 nan 0.000 0.455 49 R N -0.357 120.103 120.500 -0.066 0.000 2.328 49 R HA 0.078 4.380 4.340 -0.064 0.000 0.200 49 R C 0.799 177.087 176.300 -0.019 0.000 0.983 49 R CA 0.048 56.132 56.100 -0.028 0.000 1.062 49 R CB -0.426 29.860 30.300 -0.023 0.000 0.956 49 R HN 0.300 nan 8.270 nan 0.000 0.479 50 K N -1.535 118.854 120.400 -0.019 0.000 3.251 50 K HA -0.235 4.047 4.320 -0.064 0.000 0.282 50 K C 0.766 177.371 176.600 0.010 0.000 1.201 50 K CA 0.630 56.918 56.287 0.002 0.000 0.827 50 K CB -2.052 30.453 32.500 0.009 0.000 1.286 50 K HN 0.258 nan 8.250 nan 0.000 0.503 51 A N -0.312 122.506 122.820 -0.003 0.000 2.459 51 A HA -0.279 4.003 4.320 -0.064 0.000 0.260 51 A C 1.626 179.230 177.584 0.034 0.000 2.445 51 A CA 2.367 54.407 52.037 0.004 0.000 1.030 51 A CB -1.164 17.833 19.000 -0.006 0.000 0.575 51 A HN 0.988 nan 8.150 nan 0.000 0.466 52 G N -1.808 107.028 108.800 0.060 0.000 4.294 52 G HA2 0.441 4.363 3.960 -0.064 0.000 0.301 52 G HA3 0.441 4.363 3.960 -0.064 0.000 0.301 52 G C 0.691 175.680 174.900 0.150 0.000 1.321 52 G CA 0.434 45.611 45.100 0.129 0.000 1.190 52 G HN 0.728 nan 8.290 nan 0.000 0.600 53 I N 0.534 121.166 120.570 0.103 0.000 2.399 53 I HA -0.224 3.907 4.170 -0.064 0.000 0.254 53 I C 2.724 178.949 176.117 0.180 0.000 1.146 53 I CA 1.609 62.994 61.300 0.142 0.000 1.412 53 I CB 0.312 38.372 38.000 0.100 0.000 1.076 53 I HN 0.310 nan 8.210 nan 0.000 0.432 54 A N 0.228 123.097 122.820 0.081 0.000 1.917 54 A HA -0.305 3.977 4.320 -0.064 0.000 0.219 54 A C 2.193 179.778 177.584 0.002 0.000 1.182 54 A CA 2.089 54.129 52.037 0.004 0.000 0.633 54 A CB -1.155 17.779 19.000 -0.110 0.000 0.819 54 A HN 0.623 nan 8.150 nan 0.000 0.448 55 H N -0.115 119.000 119.070 0.075 0.000 2.387 55 H HA -0.114 4.404 4.556 -0.064 0.000 0.299 55 H C 2.121 177.480 175.328 0.052 0.000 1.090 55 H CA 1.837 57.916 56.048 0.053 0.000 1.332 55 H CB -0.336 29.443 29.762 0.028 0.000 1.386 55 H HN 0.663 nan 8.280 nan 0.000 0.516 56 L N -1.944 119.381 121.223 0.170 0.000 2.465 56 L HA -0.016 4.286 4.340 -0.064 0.000 0.224 56 L C 1.109 177.936 176.870 -0.072 0.000 1.145 56 L CA 1.061 55.926 54.840 0.041 0.000 0.834 56 L CB -0.422 41.638 42.059 0.002 0.000 0.944 56 L HN -0.060 nan 8.230 nan 0.000 0.451 57 Y N 1.483 121.787 120.300 0.007 0.000 2.532 57 Y HA 0.450 4.961 4.550 -0.064 0.000 0.283 57 Y C 1.664 177.554 175.900 -0.017 0.000 1.181 57 Y CA 0.044 58.139 58.100 -0.007 0.000 1.256 57 Y CB 0.436 38.887 38.460 -0.015 0.000 1.112 57 Y HN 0.346 nan 8.280 nan 0.000 0.521 58 G N 0.605 109.446 108.800 0.069 0.000 2.137 58 G HA2 -0.335 3.587 3.960 -0.064 0.000 0.237 58 G HA3 -0.335 3.587 3.960 -0.064 0.000 0.237 58 G C 1.140 176.046 174.900 0.010 0.000 1.002 58 G CA 0.455 45.577 45.100 0.036 0.000 0.702 58 G HN 0.558 nan 8.290 nan 0.000 0.515 59 I N -0.307 120.241 120.570 -0.036 0.000 2.530 59 I HA 0.092 4.224 4.170 -0.064 0.000 0.257 59 I C 2.308 178.375 176.117 -0.082 0.000 1.179 59 I CA 2.120 63.359 61.300 -0.102 0.000 1.440 59 I CB 0.018 37.870 38.000 -0.245 0.000 1.087 59 I HN 0.421 nan 8.210 nan 0.000 0.440 60 A N -0.783 122.019 122.820 -0.030 0.000 2.390 60 A HA 0.475 4.757 4.320 -0.064 0.000 0.232 60 A C 1.478 179.085 177.584 0.039 0.000 1.233 60 A CA 0.548 52.609 52.037 0.039 0.000 0.907 60 A CB 0.336 19.432 19.000 0.160 0.000 0.967 60 A HN 0.553 nan 8.150 nan 0.000 0.512 61 G N -1.081 107.735 108.800 0.027 0.000 2.255 61 G HA2 -0.024 3.897 3.960 -0.064 0.000 0.196 61 G HA3 -0.024 3.897 3.960 -0.064 0.000 0.196 61 G C 0.309 175.219 174.900 0.018 0.000 0.998 61 G CA 0.541 45.654 45.100 0.021 0.000 0.656 61 G HN 1.789 nan 8.290 nan 0.000 0.490 73 L N 2.537 123.766 121.223 0.010 0.000 2.131 73 L HA -0.054 4.248 4.340 -0.064 0.000 0.210 73 L C 1.681 178.560 176.870 0.016 0.000 1.092 73 L CA 1.988 56.831 54.840 0.006 0.000 0.759 73 L CB -0.375 41.687 42.059 0.004 0.000 0.903 73 L HN 0.303 nan 8.230 nan 0.000 0.435 74 D N -1.292 119.123 120.400 0.025 0.000 2.123 74 D HA -0.111 4.491 4.640 -0.064 0.000 0.200 74 D C 2.195 178.517 176.300 0.037 0.000 0.976 74 D CA 1.173 55.195 54.000 0.037 0.000 0.831 74 D CB 0.381 41.201 40.800 0.033 0.000 0.974 74 D HN 0.181 nan 8.370 nan 0.000 0.469 75 V N 1.328 121.257 119.914 0.025 0.000 2.237 75 V HA -0.236 3.846 4.120 -0.064 0.000 0.245 75 V C 2.665 178.775 176.094 0.027 0.000 1.046 75 V CA 1.250 63.565 62.300 0.024 0.000 1.007 75 V CB -0.624 31.208 31.823 0.015 0.000 0.638 75 V HN 0.179 nan 8.190 nan 0.000 0.445 76 L N 0.471 121.704 121.223 0.016 0.000 1.990 76 L HA -0.199 4.103 4.340 -0.064 0.000 0.213 76 L C 2.576 179.454 176.870 0.013 0.000 1.072 76 L CA 2.412 57.257 54.840 0.008 0.000 0.755 76 L CB -0.924 41.132 42.059 -0.005 0.000 0.889 76 L HN 0.336 nan 8.230 nan 0.000 0.432 77 S N -0.237 115.475 115.700 0.019 0.000 2.372 77 S HA -0.285 4.147 4.470 -0.064 0.000 0.227 77 S C 1.818 176.454 174.600 0.061 0.000 1.044 77 S CA 1.816 60.036 58.200 0.033 0.000 1.050 77 S CB -0.789 62.448 63.200 0.061 0.000 0.901 77 S HN 0.675 nan 8.310 nan 0.000 0.447 78 N N 1.224 119.981 118.700 0.094 0.000 2.142 78 N HA -0.110 4.591 4.740 -0.064 0.000 0.186 78 N C 1.262 176.835 175.510 0.105 0.000 1.023 78 N CA 1.468 54.613 53.050 0.159 0.000 0.852 78 N CB -0.215 38.357 38.487 0.142 0.000 0.998 78 N HN 0.244 nan 8.380 nan 0.000 0.424 79 D N 0.126 120.560 120.400 0.057 0.000 2.117 79 D HA -0.126 4.476 4.640 -0.064 0.000 0.197 79 D C 1.984 178.288 176.300 0.007 0.000 0.987 79 D CA 0.738 54.758 54.000 0.034 0.000 0.829 79 D CB -0.159 40.653 40.800 0.020 0.000 0.961 79 D HN 0.327 nan 8.370 nan 0.000 0.460 80 L N 0.640 121.858 121.223 -0.008 0.000 1.943 80 L HA -0.198 4.104 4.340 -0.064 0.000 0.215 80 L C 2.726 179.552 176.870 -0.074 0.000 1.074 80 L CA 0.917 55.736 54.840 -0.035 0.000 0.759 80 L CB -0.710 41.327 42.059 -0.037 0.000 0.888 80 L HN -0.087 nan 8.230 nan 0.000 0.433 81 V N -0.576 119.265 119.914 -0.122 0.000 2.250 81 V HA -0.417 3.665 4.120 -0.064 0.000 0.250 81 V C 2.465 178.395 176.094 -0.272 0.000 1.060 81 V CA 2.429 64.552 62.300 -0.295 0.000 1.030 81 V CB -0.555 30.944 31.823 -0.540 0.000 0.643 81 V HN 0.413 nan 8.190 nan 0.000 0.445 82 M N 0.740 120.272 119.600 -0.114 0.000 2.082 82 M HA -0.210 4.232 4.480 -0.064 0.000 0.258 82 M C 1.989 178.281 176.300 -0.013 0.000 1.071 82 M CA 2.592 57.900 55.300 0.015 0.000 1.103 82 M CB -0.833 31.831 32.600 0.106 0.000 1.307 82 M HN 0.471 nan 8.290 nan 0.000 0.409 83 N N -1.096 117.595 118.700 -0.015 0.000 2.188 83 N HA -0.127 4.575 4.740 -0.064 0.000 0.184 83 N C 1.428 176.927 175.510 -0.018 0.000 1.018 83 N CA 1.463 54.507 53.050 -0.009 0.000 0.858 83 N CB 0.026 38.510 38.487 -0.004 0.000 0.989 83 N HN 0.241 nan 8.380 nan 0.000 0.426 84 M N 0.008 119.580 119.600 -0.047 0.000 2.200 84 M HA 0.001 4.443 4.480 -0.064 0.000 0.265 84 M C 1.967 178.238 176.300 -0.048 0.000 1.066 84 M CA 0.885 56.156 55.300 -0.049 0.000 1.127 84 M CB -1.011 31.541 32.600 -0.079 0.000 1.379 84 M HN 0.252 nan 8.290 nan 0.000 0.420 85 L N -0.188 120.985 121.223 -0.083 0.000 1.994 85 L HA -0.247 4.055 4.340 -0.064 0.000 0.208 85 L C 2.520 179.384 176.870 -0.010 0.000 1.071 85 L CA 1.331 56.131 54.840 -0.068 0.000 0.745 85 L CB -0.531 41.467 42.059 -0.101 0.000 0.892 85 L HN 0.295 nan 8.230 nan 0.000 0.431 86 K N -0.458 119.937 120.400 -0.008 0.000 2.074 86 K HA -0.173 4.109 4.320 -0.064 0.000 0.209 86 K C 2.147 178.748 176.600 0.002 0.000 1.048 86 K CA 1.757 58.033 56.287 -0.019 0.000 0.926 86 K CB -0.206 32.282 32.500 -0.019 0.000 0.713 86 K HN 0.158 nan 8.250 nan 0.000 0.444 87 S N 0.708 116.449 115.700 0.067 0.000 2.469 87 S HA -0.112 4.319 4.470 -0.064 0.000 0.238 87 S C 1.987 176.780 174.600 0.321 0.000 0.998 87 S CA 1.315 59.631 58.200 0.194 0.000 0.957 87 S CB -0.191 63.077 63.200 0.113 0.000 0.764 87 S HN 0.457 nan 8.310 nan 0.000 0.514 88 S N 0.684 116.497 115.700 0.189 0.000 2.399 88 S HA -0.083 4.349 4.470 -0.064 0.000 0.231 88 S C 0.802 175.619 174.600 0.362 0.000 1.022 88 S CA 0.824 59.133 58.200 0.183 0.000 0.983 88 S CB -0.651 62.594 63.200 0.074 0.000 0.803 88 S HN 0.395 nan 8.310 nan 0.000 0.480 89 F N -0.580 119.377 119.950 0.010 0.000 2.795 89 F HA -0.209 4.280 4.527 -0.064 0.000 0.297 89 F C 1.190 177.014 175.800 0.041 0.000 0.699 89 F CA 0.232 58.244 58.000 0.020 0.000 1.384 89 F CB -1.624 37.383 39.000 0.013 0.000 1.672 89 F HN 0.420 nan 8.300 nan 0.000 0.345 90 A N -0.811 122.114 122.820 0.175 0.000 2.508 90 A HA 0.546 4.828 4.320 -0.064 0.000 0.257 90 A C 0.896 178.601 177.584 0.201 0.000 1.226 90 A CA 0.778 52.933 52.037 0.196 0.000 0.947 90 A CB 0.080 19.204 19.000 0.207 0.000 1.079 90 A HN 0.411 nan 8.150 nan 0.000 0.531 91 T N -4.144 110.475 114.554 0.107 0.000 2.924 91 T HA 0.466 4.778 4.350 -0.064 0.000 0.291 91 T C 0.597 175.321 174.700 0.040 0.000 1.045 91 T CA -0.025 62.136 62.100 0.102 0.000 1.015 91 T CB 1.412 70.333 68.868 0.089 0.000 1.103 91 T HN 0.661 nan 8.240 nan 0.000 0.496 92 C N 0.123 119.452 119.300 0.047 0.000 3.276 92 C HA 0.669 5.091 4.460 -0.064 0.000 0.512 92 C C -0.046 174.961 174.990 0.030 0.000 1.376 92 C CA -0.361 58.666 59.018 0.015 0.000 2.319 92 C CB -0.563 27.177 27.740 0.000 0.000 3.330 92 C HN 0.676 nan 8.230 nan 0.000 0.596 93 V N 2.209 122.160 119.914 0.061 0.000 2.733 93 V HA 0.572 4.654 4.120 -0.064 0.000 0.306 93 V C -0.939 175.219 176.094 0.107 0.000 1.084 93 V CA -0.170 62.171 62.300 0.067 0.000 0.905 93 V CB 1.843 33.699 31.823 0.054 0.000 1.010 93 V HN 0.406 nan 8.190 nan 0.000 0.424 94 L N 4.523 125.811 121.223 0.108 0.000 2.362 94 L HA 0.792 5.094 4.340 -0.064 0.000 0.271 94 L C -0.977 175.930 176.870 0.061 0.000 1.002 94 L CA -0.953 53.982 54.840 0.158 0.000 0.818 94 L CB 2.396 44.599 42.059 0.241 0.000 1.298 94 L HN 0.350 nan 8.230 nan 0.000 0.420 95 V N 1.375 121.272 119.914 -0.028 0.000 2.483 95 V HA 0.497 4.579 4.120 -0.064 0.000 0.297 95 V C -0.380 175.333 176.094 -0.635 0.000 1.027 95 V CA -0.335 61.845 62.300 -0.200 0.000 0.855 95 V CB 1.916 33.688 31.823 -0.085 0.000 0.995 95 V HN 0.795 nan 8.190 nan 0.000 0.424 96 S N 2.397 117.722 115.700 -0.625 0.000 2.536 96 S HA 0.374 4.806 4.470 -0.064 0.000 0.298 96 S C 0.680 174.915 174.600 -0.609 0.000 1.083 96 S CA -0.533 57.123 58.200 -0.906 0.000 0.995 96 S CB 1.983 64.789 63.200 -0.657 0.000 1.058 96 S HN 0.893 nan 8.310 nan 0.000 0.488 97 E N 1.426 121.143 120.200 -0.805 0.000 2.472 97 E HA -0.088 4.224 4.350 -0.064 0.000 0.200 97 E C 0.498 176.976 176.600 -0.203 0.000 1.046 97 E CA 0.839 56.951 56.400 -0.481 0.000 0.871 97 E CB 0.200 29.707 29.700 -0.321 0.000 0.806 97 E HN 0.598 nan 8.360 nan 0.000 0.533 98 E N 0.336 120.420 120.200 -0.193 0.000 2.364 98 E HA 0.054 4.366 4.350 -0.064 0.000 0.196 98 E C -0.153 176.395 176.600 -0.087 0.000 0.990 98 E CA 0.297 56.635 56.400 -0.103 0.000 0.886 98 E CB 0.411 30.081 29.700 -0.051 0.000 0.866 98 E HN 0.195 nan 8.360 nan 0.000 0.493 99 D N 0.905 121.254 120.400 -0.084 0.000 2.256 99 D HA 0.106 4.708 4.640 -0.064 0.000 0.246 99 D C 0.740 177.041 176.300 0.002 0.000 1.042 99 D CA -0.253 53.723 54.000 -0.039 0.000 0.841 99 D CB 2.576 43.369 40.800 -0.010 0.000 1.223 99 D HN -0.134 nan 8.370 nan 0.000 0.470 100 K N 1.368 121.726 120.400 -0.070 0.000 2.103 100 K HA -0.058 4.224 4.320 -0.064 0.000 0.204 100 K C 0.283 176.836 176.600 -0.078 0.000 1.052 100 K CA 0.806 57.021 56.287 -0.120 0.000 0.945 100 K CB 0.318 32.601 32.500 -0.362 0.000 0.722 100 K HN 0.444 nan 8.250 nan 0.000 0.443 101 H N -0.382 118.753 119.070 0.109 0.000 2.502 101 H HA 0.344 4.863 4.556 -0.062 0.000 0.338 101 H C -0.530 174.821 175.328 0.039 0.000 1.155 101 H CA -0.516 55.573 56.048 0.069 0.000 1.237 101 H CB 1.578 31.364 29.762 0.040 0.000 1.534 101 H HN 0.239 nan 8.280 nan 0.000 0.523 102 A N 2.423 125.330 122.820 0.145 0.000 2.445 102 A HA 0.277 4.559 4.320 -0.064 0.000 0.242 102 A C 0.370 177.999 177.584 0.074 0.000 1.075 102 A CA -0.181 51.896 52.037 0.066 0.000 0.777 102 A CB -0.241 18.783 19.000 0.040 0.000 1.013 102 A HN 0.600 nan 8.150 nan 0.000 0.493 103 I N 2.357 122.962 120.570 0.058 0.000 2.359 103 I HA 0.229 4.361 4.170 -0.064 0.000 0.294 103 I C -0.542 175.601 176.117 0.043 0.000 0.987 103 I CA -0.485 60.848 61.300 0.056 0.000 1.225 103 I CB 1.287 39.325 38.000 0.064 0.000 1.366 103 I HN 0.365 nan 8.210 nan 0.000 0.466 104 I N 7.021 127.607 120.570 0.026 0.000 2.312 104 I HA 0.216 4.348 4.170 -0.064 0.000 0.290 104 I C 0.260 176.377 176.117 -0.000 0.000 1.008 104 I CA -0.650 60.657 61.300 0.012 0.000 1.226 104 I CB 1.167 39.168 38.000 0.001 0.000 1.371 104 I HN 0.158 nan 8.210 nan 0.000 0.468 105 V N 6.674 126.583 119.914 -0.008 0.000 2.673 105 V HA -0.025 4.057 4.120 -0.064 0.000 0.303 105 V C 0.802 176.862 176.094 -0.056 0.000 1.046 105 V CA -0.643 61.635 62.300 -0.035 0.000 1.126 105 V CB -0.209 31.582 31.823 -0.053 0.000 0.934 105 V HN 0.711 nan 8.190 nan 0.000 0.487 106 E N 5.871 126.030 120.200 -0.068 0.000 2.459 106 E HA -0.032 4.280 4.350 -0.064 0.000 0.264 106 E C -1.832 174.712 176.600 -0.094 0.000 1.055 106 E CA -0.776 55.582 56.400 -0.070 0.000 0.957 106 E CB -0.161 29.496 29.700 -0.072 0.000 0.952 106 E HN 0.443 nan 8.360 nan 0.000 0.448 107 P HA -0.190 nan 4.420 nan 0.000 0.218 107 P C 0.608 177.855 177.300 -0.088 0.000 1.148 107 P CA 1.126 64.187 63.100 -0.064 0.000 0.822 107 P CB 0.222 31.899 31.700 -0.038 0.000 0.784 108 E N -0.615 119.524 120.200 -0.100 0.000 2.478 108 E HA -0.056 4.256 4.350 -0.064 0.000 0.198 108 E C 0.934 177.338 176.600 -0.327 0.000 1.046 108 E CA 0.857 57.193 56.400 -0.107 0.000 0.870 108 E CB -0.150 29.524 29.700 -0.043 0.000 0.818 108 E HN 0.409 nan 8.360 nan 0.000 0.527 109 K N 0.249 120.368 120.400 -0.469 0.000 2.501 109 K HA 0.212 4.494 4.320 -0.064 0.000 0.204 109 K C 0.092 176.384 176.600 -0.513 0.000 1.067 109 K CA -0.221 55.495 56.287 -0.952 0.000 1.060 109 K CB 1.134 33.141 32.500 -0.822 0.000 0.873 109 K HN -0.137 nan 8.250 nan 0.000 0.540 110 R N 1.063 121.409 120.500 -0.256 0.000 2.489 110 R HA 0.175 4.477 4.340 -0.064 0.000 0.287 110 R C 0.488 176.758 176.300 -0.051 0.000 1.053 110 R CA 0.025 56.054 56.100 -0.119 0.000 1.036 110 R CB 0.808 31.064 30.300 -0.074 0.000 0.966 110 R HN 0.111 nan 8.270 nan 0.000 0.432 111 G N 0.641 109.434 108.800 -0.012 0.000 2.788 111 G HA2 0.253 4.175 3.960 -0.064 0.000 0.293 111 G HA3 0.253 4.175 3.960 -0.064 0.000 0.293 111 G C -0.105 174.778 174.900 -0.027 0.000 1.305 111 G CA -0.786 44.334 45.100 0.033 0.000 1.005 111 G HN 0.635 nan 8.290 nan 0.000 0.496 112 K N -1.055 119.266 120.400 -0.133 0.000 2.437 112 K HA 0.243 4.525 4.320 -0.064 0.000 0.198 112 K C -0.875 175.459 176.600 -0.443 0.000 1.024 112 K CA -0.017 56.088 56.287 -0.303 0.000 1.148 112 K CB -0.009 32.248 32.500 -0.405 0.000 0.860 112 K HN 0.338 nan 8.250 nan 0.000 0.515 113 Y N 0.321 120.647 120.300 0.043 0.000 2.446 113 Y HA 0.398 4.910 4.550 -0.065 0.000 0.338 113 Y C -0.131 175.815 175.900 0.077 0.000 1.055 113 Y CA -1.351 56.785 58.100 0.060 0.000 1.101 113 Y CB 1.936 40.423 38.460 0.046 0.000 1.221 113 Y HN -0.296 nan 8.280 nan 0.000 0.460 114 V N 3.414 123.504 119.914 0.294 0.000 2.459 114 V HA 0.537 4.619 4.120 -0.064 0.000 0.295 114 V C -0.768 175.495 176.094 0.281 0.000 1.029 114 V CA -0.863 61.586 62.300 0.248 0.000 0.874 114 V CB 1.533 33.502 31.823 0.244 0.000 0.985 114 V HN 0.514 nan 8.190 nan 0.000 0.438 115 V N 3.751 123.816 119.914 0.252 0.000 2.443 115 V HA 0.372 4.454 4.120 -0.064 0.000 0.293 115 V C -0.342 175.960 176.094 0.346 0.000 1.021 115 V CA -0.444 62.020 62.300 0.274 0.000 0.848 115 V CB 1.638 33.602 31.823 0.235 0.000 0.998 115 V HN 0.978 nan 8.190 nan 0.000 0.424 116 C N 6.604 126.095 119.300 0.318 0.000 2.303 116 C HA 0.889 5.311 4.460 -0.064 0.000 0.326 116 C C -0.171 175.000 174.990 0.300 0.000 1.285 116 C CA -0.806 58.352 59.018 0.233 0.000 1.675 116 C CB -0.419 27.511 27.740 0.316 0.000 2.289 116 C HN 0.833 nan 8.230 nan 0.000 0.512 117 F N 0.262 120.267 119.950 0.093 0.000 2.685 117 F HA 0.697 5.188 4.527 -0.061 0.000 0.315 117 F C -0.972 174.815 175.800 -0.021 0.000 1.126 117 F CA -1.153 56.910 58.000 0.106 0.000 0.950 117 F CB 1.105 40.177 39.000 0.119 0.000 1.360 117 F HN 0.302 nan 8.300 nan 0.000 0.469 118 D N 2.943 123.505 120.400 0.269 0.000 2.446 118 D HA 0.334 4.935 4.640 -0.064 0.000 0.251 118 D C -1.853 174.624 176.300 0.295 0.000 1.137 118 D CA -2.497 51.590 54.000 0.145 0.000 0.890 118 D CB 1.910 42.831 40.800 0.201 0.000 1.071 118 D HN 0.262 nan 8.370 nan 0.000 0.528 119 P HA -0.175 nan 4.420 nan 0.000 0.212 119 P C 0.485 177.925 177.300 0.233 0.000 1.174 119 P CA 0.767 64.055 63.100 0.312 0.000 0.934 119 P CB 0.672 32.529 31.700 0.262 0.000 0.791 120 L N -0.286 121.044 121.223 0.178 0.000 2.490 120 L HA 0.426 4.728 4.340 -0.064 0.000 0.256 120 L C -1.119 175.830 176.870 0.132 0.000 1.089 120 L CA -0.897 54.047 54.840 0.174 0.000 0.916 120 L CB 0.573 42.713 42.059 0.135 0.000 1.188 120 L HN -0.259 nan 8.230 nan 0.000 0.476 121 D N 2.769 123.244 120.400 0.126 0.000 2.312 121 D HA 0.563 5.164 4.640 -0.064 0.000 0.252 121 D C 1.148 177.487 176.300 0.066 0.000 1.150 121 D CA 1.386 55.438 54.000 0.088 0.000 0.870 121 D CB 1.060 41.904 40.800 0.073 0.000 1.153 121 D HN 0.782 nan 8.370 nan 0.000 0.457 122 G N 2.153 110.987 108.800 0.057 0.000 2.211 122 G HA2 -0.294 3.628 3.960 -0.064 0.000 0.201 122 G HA3 -0.294 3.628 3.960 -0.064 0.000 0.201 122 G C 1.465 176.395 174.900 0.050 0.000 0.997 122 G CA 0.357 45.483 45.100 0.043 0.000 0.652 122 G HN 0.498 nan 8.290 nan 0.000 0.500 123 S N 1.400 117.136 115.700 0.060 0.000 2.390 123 S HA -0.270 4.162 4.470 -0.064 0.000 0.234 123 S C 2.753 177.381 174.600 0.046 0.000 1.063 123 S CA 3.216 61.449 58.200 0.055 0.000 1.108 123 S CB -0.711 62.522 63.200 0.055 0.000 0.975 123 S HN 1.783 nan 8.310 nan 0.000 0.442 124 S N 2.426 118.154 115.700 0.046 0.000 2.399 124 S HA -0.236 4.196 4.470 -0.064 0.000 0.235 124 S C 1.027 175.653 174.600 0.043 0.000 1.063 124 S CA 1.838 60.065 58.200 0.044 0.000 1.070 124 S CB -0.727 62.503 63.200 0.050 0.000 0.904 124 S HN 0.547 nan 8.310 nan 0.000 0.456 125 N N 0.784 119.509 118.700 0.042 0.000 2.378 125 N HA 0.412 5.114 4.740 -0.064 0.000 0.243 125 N C 0.581 176.111 175.510 0.034 0.000 1.137 125 N CA 0.020 53.093 53.050 0.037 0.000 0.862 125 N CB 0.105 38.612 38.487 0.034 0.000 1.116 125 N HN 0.566 nan 8.380 nan 0.000 0.499 126 I N -0.623 119.970 120.570 0.037 0.000 3.684 126 I HA -0.032 4.100 4.170 -0.064 0.000 0.304 126 I C 0.529 176.665 176.117 0.033 0.000 1.278 126 I CA 0.586 61.908 61.300 0.037 0.000 1.272 126 I CB 0.291 38.314 38.000 0.039 0.000 1.029 126 I HN 0.111 nan 8.210 nan 0.000 0.458 127 D N 0.673 121.092 120.400 0.033 0.000 2.224 127 D HA -0.140 4.462 4.640 -0.064 0.000 0.205 127 D C 1.910 178.227 176.300 0.028 0.000 0.965 127 D CA 1.302 55.321 54.000 0.032 0.000 0.852 127 D CB 0.028 40.847 40.800 0.033 0.000 0.947 127 D HN 0.569 nan 8.370 nan 0.000 0.494 128 C N -0.265 119.051 119.300 0.027 0.000 2.693 128 C HA 0.431 4.852 4.460 -0.064 0.000 0.286 128 C C 1.453 176.455 174.990 0.021 0.000 1.277 128 C CA -0.548 58.483 59.018 0.023 0.000 1.705 128 C CB -1.410 26.343 27.740 0.023 0.000 1.879 128 C HN 0.344 nan 8.230 nan 0.000 0.607 129 L N -0.685 120.552 121.223 0.023 0.000 4.232 129 L HA -0.164 4.138 4.340 -0.064 0.000 0.415 129 L C 0.731 177.616 176.870 0.025 0.000 1.168 129 L CA 0.420 55.274 54.840 0.023 0.000 0.966 129 L CB -2.141 39.928 42.059 0.018 0.000 2.052 129 L HN 0.547 nan 8.230 nan 0.000 0.887 130 V N 0.265 120.193 119.914 0.023 0.000 3.185 130 V HA 0.261 4.343 4.120 -0.064 0.000 0.305 130 V C 1.347 177.457 176.094 0.026 0.000 1.090 130 V CA 0.524 62.834 62.300 0.017 0.000 1.107 130 V CB 1.790 33.617 31.823 0.006 0.000 1.061 130 V HN 0.348 nan 8.190 nan 0.000 0.480 131 S N 3.025 118.736 115.700 0.018 0.000 2.580 131 S HA 0.503 4.935 4.470 -0.064 0.000 0.266 131 S C -0.281 174.343 174.600 0.040 0.000 1.354 131 S CA 0.057 58.276 58.200 0.032 0.000 1.008 131 S CB 1.105 64.309 63.200 0.006 0.000 0.898 131 S HN 1.190 nan 8.310 nan 0.000 0.555 132 V N -2.187 117.776 119.914 0.082 0.000 3.203 132 V HA 1.058 5.140 4.120 -0.064 0.000 0.305 132 V C 0.052 176.212 176.094 0.110 0.000 1.361 132 V CA -0.457 61.906 62.300 0.104 0.000 1.066 132 V CB 1.471 33.388 31.823 0.156 0.000 1.085 132 V HN 1.102 nan 8.190 nan 0.000 0.456 133 G N -0.731 108.140 108.800 0.119 0.000 2.634 133 G HA2 0.713 4.635 3.960 -0.064 0.000 0.309 133 G HA3 0.713 4.635 3.960 -0.064 0.000 0.309 133 G C -1.338 173.643 174.900 0.135 0.000 1.299 133 G CA -0.008 45.090 45.100 -0.003 0.000 0.798 133 G HN 1.041 nan 8.290 nan 0.000 0.490 134 T N 0.619 115.221 114.554 0.080 0.000 2.991 134 T HA 0.587 4.899 4.350 -0.064 0.000 0.303 134 T C -0.640 174.178 174.700 0.197 0.000 1.015 134 T CA -0.186 62.035 62.100 0.203 0.000 1.007 134 T CB 1.243 70.274 68.868 0.272 0.000 1.034 134 T HN 0.499 nan 8.240 nan 0.000 0.446 135 I N 3.787 124.484 120.570 0.211 0.000 2.530 135 I HA 0.752 4.884 4.170 -0.064 0.000 0.297 135 I C -1.008 175.260 176.117 0.252 0.000 1.011 135 I CA -1.240 60.139 61.300 0.132 0.000 1.107 135 I CB 1.715 39.769 38.000 0.090 0.000 1.285 135 I HN 0.665 nan 8.210 nan 0.000 0.436 136 F N 2.310 122.338 119.950 0.129 0.000 2.596 136 F HA 0.883 5.376 4.527 -0.057 0.000 0.311 136 F C -0.503 175.298 175.800 0.003 0.000 1.116 136 F CA -0.932 57.134 58.000 0.109 0.000 0.957 136 F CB 1.332 40.357 39.000 0.040 0.000 1.250 136 F HN 0.423 nan 8.300 nan 0.000 0.444 137 G N 3.102 112.008 108.800 0.176 0.000 2.566 137 G HA2 0.702 4.624 3.960 -0.064 0.000 0.311 137 G HA3 0.702 4.624 3.960 -0.064 0.000 0.311 137 G C -1.742 173.077 174.900 -0.136 0.000 1.322 137 G CA -1.035 43.995 45.100 -0.117 0.000 0.969 137 G HN 0.791 nan 8.290 nan 0.000 0.490 138 I N 1.615 122.009 120.570 -0.294 0.000 2.410 138 I HA 0.345 4.477 4.170 -0.064 0.000 0.286 138 I C -1.127 174.832 176.117 -0.264 0.000 1.009 138 I CA -0.722 60.462 61.300 -0.192 0.000 1.111 138 I CB 1.563 39.482 38.000 -0.135 0.000 1.262 138 I HN 0.346 nan 8.210 nan 0.000 0.443 139 Y N 4.251 124.627 120.300 0.125 0.000 2.468 139 Y HA 0.591 5.098 4.550 -0.072 0.000 0.342 139 Y C 0.247 176.290 175.900 0.239 0.000 1.021 139 Y CA -0.913 57.271 58.100 0.138 0.000 1.079 139 Y CB 1.517 40.032 38.460 0.092 0.000 1.226 139 Y HN 0.489 nan 8.280 nan 0.000 0.460 140 R N 2.076 122.796 120.500 0.366 0.000 2.457 140 R HA 0.354 4.656 4.340 -0.064 0.000 0.284 140 R C -0.644 175.703 176.300 0.078 0.000 1.024 140 R CA -0.835 55.376 56.100 0.185 0.000 1.025 140 R CB 0.793 31.161 30.300 0.113 0.000 1.063 140 R HN 0.701 nan 8.270 nan 0.000 0.493 141 K N 2.804 123.188 120.400 -0.027 0.000 2.368 141 K HA 0.010 4.292 4.320 -0.064 0.000 0.282 141 K C -0.029 176.557 176.600 -0.024 0.000 1.035 141 K CA -0.107 56.169 56.287 -0.018 0.000 0.973 141 K CB 0.965 33.439 32.500 -0.043 0.000 0.957 141 K HN 0.507 nan 8.250 nan 0.000 0.474 142 K N 1.280 121.674 120.400 -0.011 0.000 2.141 142 K HA 0.037 4.318 4.320 -0.064 0.000 0.202 142 K C 0.302 176.894 176.600 -0.015 0.000 1.045 142 K CA 0.740 57.022 56.287 -0.009 0.000 0.971 142 K CB 0.150 32.648 32.500 -0.004 0.000 0.795 142 K HN 0.761 nan 8.250 nan 0.000 0.459 143 S N -1.003 114.687 115.700 -0.017 0.000 2.645 143 S HA 0.158 4.590 4.470 -0.064 0.000 0.266 143 S C 0.694 175.283 174.600 -0.019 0.000 1.258 143 S CA -0.364 57.826 58.200 -0.016 0.000 0.990 143 S CB 1.445 64.636 63.200 -0.016 0.000 0.967 143 S HN 0.144 nan 8.310 nan 0.000 0.556 144 T N 0.205 114.749 114.554 -0.016 0.000 3.023 144 T HA 0.164 4.476 4.350 -0.064 0.000 0.253 144 T C -0.218 174.473 174.700 -0.015 0.000 1.038 144 T CA -0.221 61.869 62.100 -0.017 0.000 0.962 144 T CB -0.304 68.556 68.868 -0.014 0.000 1.018 144 T HN 0.626 nan 8.240 nan 0.000 0.521 145 D N 2.525 122.916 120.400 -0.014 0.000 2.419 145 D HA 0.057 4.659 4.640 -0.064 0.000 0.236 145 D C 0.508 176.800 176.300 -0.014 0.000 1.165 145 D CA 0.102 54.094 54.000 -0.013 0.000 0.882 145 D CB 0.710 41.503 40.800 -0.013 0.000 1.201 145 D HN 0.213 nan 8.370 nan 0.000 0.443 146 E N 1.537 121.728 120.200 -0.014 0.000 2.481 146 E HA 0.004 4.316 4.350 -0.064 0.000 0.263 146 E C -2.183 174.409 176.600 -0.014 0.000 0.992 146 E CA -0.925 55.467 56.400 -0.014 0.000 0.938 146 E CB 0.281 29.973 29.700 -0.014 0.000 0.933 146 E HN 0.127 nan 8.360 nan 0.000 0.453 147 P HA 0.013 nan 4.420 nan 0.000 0.268 147 P C -1.104 176.192 177.300 -0.006 0.000 1.204 147 P CA 0.021 63.116 63.100 -0.008 0.000 0.768 147 P CB 0.906 32.602 31.700 -0.006 0.000 0.842 148 S N 0.552 116.249 115.700 -0.004 0.000 2.671 148 S HA 0.248 4.680 4.470 -0.064 0.000 0.277 148 S C 0.954 175.555 174.600 0.002 0.000 1.165 148 S CA -0.708 57.490 58.200 -0.003 0.000 0.822 148 S CB 1.260 64.454 63.200 -0.009 0.000 1.150 148 S HN 0.457 nan 8.310 nan 0.000 0.479 149 E N 0.586 120.790 120.200 0.007 0.000 2.396 149 E HA -0.152 4.159 4.350 -0.064 0.000 0.200 149 E C 1.545 178.137 176.600 -0.012 0.000 1.023 149 E CA 0.959 57.362 56.400 0.006 0.000 0.857 149 E CB -0.247 29.466 29.700 0.021 0.000 0.775 149 E HN 0.646 nan 8.360 nan 0.000 0.525 150 K N 1.156 121.548 120.400 -0.013 0.000 2.209 150 K HA -0.162 4.120 4.320 -0.064 0.000 0.204 150 K C 0.808 177.386 176.600 -0.037 0.000 1.048 150 K CA 1.422 57.695 56.287 -0.024 0.000 0.940 150 K CB 0.051 32.540 32.500 -0.018 0.000 0.729 150 K HN 0.136 nan 8.250 nan 0.000 0.451 151 D N -0.024 120.359 120.400 -0.029 0.000 2.349 151 D HA -0.008 4.594 4.640 -0.064 0.000 0.224 151 D C 0.965 177.232 176.300 -0.056 0.000 1.029 151 D CA 0.412 54.391 54.000 -0.035 0.000 0.879 151 D CB 0.646 41.440 40.800 -0.010 0.000 0.906 151 D HN 0.328 nan 8.370 nan 0.000 0.528 152 A N 0.072 122.855 122.820 -0.061 0.000 2.252 152 A HA 0.163 4.445 4.320 -0.064 0.000 0.213 152 A C 1.212 178.695 177.584 -0.169 0.000 1.188 152 A CA -0.171 51.818 52.037 -0.081 0.000 0.863 152 A CB 0.104 19.095 19.000 -0.015 0.000 0.893 152 A HN 0.109 nan 8.150 nan 0.000 0.495 153 L N 1.631 122.768 121.223 -0.145 0.000 2.536 153 L HA 0.221 4.523 4.340 -0.064 0.000 0.242 153 L C -0.275 176.482 176.870 -0.189 0.000 1.280 153 L CA 0.018 54.772 54.840 -0.143 0.000 1.221 153 L CB -0.205 41.804 42.059 -0.083 0.000 1.449 153 L HN 0.373 nan 8.230 nan 0.000 0.405 154 Q N 2.503 122.098 119.800 -0.342 0.000 2.342 154 Q HA 0.455 4.757 4.340 -0.064 0.000 0.267 154 Q C -2.339 173.502 176.000 -0.265 0.000 1.038 154 Q CA -2.083 53.511 55.803 -0.349 0.000 0.832 154 Q CB 2.558 30.955 28.738 -0.568 0.000 1.323 154 Q HN 0.126 nan 8.270 nan 0.000 0.448 155 P HA -0.048 nan 4.420 nan 0.000 0.268 155 P C 0.567 177.931 177.300 0.106 0.000 1.205 155 P CA 0.236 63.336 63.100 0.001 0.000 0.771 155 P CB 0.699 32.412 31.700 0.021 0.000 0.858 156 G N 2.955 111.853 108.800 0.163 0.000 2.532 156 G HA2 -0.306 3.616 3.960 -0.064 0.000 0.222 156 G HA3 -0.306 3.616 3.960 -0.064 0.000 0.222 156 G C 1.598 176.669 174.900 0.284 0.000 1.102 156 G CA 0.489 45.752 45.100 0.272 0.000 0.742 156 G HN 0.413 nan 8.290 nan 0.000 0.577 157 R N 0.674 121.296 120.500 0.203 0.000 2.241 157 R HA 0.023 4.325 4.340 -0.064 0.000 0.224 157 R C 1.345 177.774 176.300 0.214 0.000 1.101 157 R CA 0.834 57.047 56.100 0.188 0.000 0.995 157 R CB -0.196 30.173 30.300 0.115 0.000 0.870 157 R HN 0.270 nan 8.270 nan 0.000 0.463 158 N N -0.274 118.574 118.700 0.246 0.000 2.270 158 N HA 0.057 4.759 4.740 -0.064 0.000 0.198 158 N C -0.413 175.299 175.510 0.337 0.000 1.117 158 N CA 0.003 53.204 53.050 0.252 0.000 0.845 158 N CB 0.258 38.855 38.487 0.184 0.000 0.980 158 N HN 0.179 nan 8.380 nan 0.000 0.486 159 L N 0.647 122.036 121.223 0.277 0.000 2.490 159 L HA -0.003 4.299 4.340 -0.064 0.000 0.274 159 L C 1.510 178.368 176.870 -0.020 0.000 1.201 159 L CA -0.112 54.681 54.840 -0.079 0.000 0.869 159 L CB 0.994 42.740 42.059 -0.521 0.000 1.123 159 L HN -0.096 nan 8.230 nan 0.000 0.484 160 V N 2.773 122.646 119.914 -0.067 0.000 2.825 160 V HA 0.230 4.312 4.120 -0.064 0.000 0.246 160 V C 0.588 176.652 176.094 -0.051 0.000 1.068 160 V CA 1.103 63.417 62.300 0.023 0.000 1.088 160 V CB 0.396 32.270 31.823 0.087 0.000 0.733 160 V HN 0.859 nan 8.190 nan 0.000 0.468 161 A N -0.841 121.847 122.820 -0.219 0.000 2.582 161 A HA 0.859 5.140 4.320 -0.064 0.000 0.297 161 A C -0.956 176.439 177.584 -0.315 0.000 1.059 161 A CA 0.206 52.132 52.037 -0.185 0.000 0.705 161 A CB 1.255 20.219 19.000 -0.059 0.000 1.279 161 A HN 0.562 nan 8.150 nan 0.000 0.404 162 A N 0.226 122.854 122.820 -0.319 0.000 2.527 162 A HA 1.070 5.352 4.320 -0.064 0.000 0.293 162 A C 0.041 177.371 177.584 -0.423 0.000 1.117 162 A CA -0.194 51.611 52.037 -0.386 0.000 0.723 162 A CB 1.650 20.336 19.000 -0.522 0.000 1.313 162 A HN 2.743 nan 8.150 nan 0.000 0.411 163 G N -1.295 106.876 108.800 -1.047 0.000 2.328 163 G HA2 0.653 4.575 3.960 -0.064 0.000 0.295 163 G HA3 0.653 4.575 3.960 -0.064 0.000 0.295 163 G C -1.517 172.588 174.900 -1.325 0.000 1.413 163 G CA 0.202 44.569 45.100 -1.222 0.000 0.817 163 G HN 2.174 nan 8.290 nan 0.000 0.546 164 Y N -2.269 117.650 120.300 -0.636 0.000 2.638 164 Y HA 0.876 5.395 4.550 -0.052 0.000 0.335 164 Y C -0.383 175.421 175.900 -0.159 0.000 1.155 164 Y CA -1.310 56.600 58.100 -0.315 0.000 1.046 164 Y CB 1.247 39.560 38.460 -0.245 0.000 1.303 164 Y HN 1.439 nan 8.280 nan 0.000 0.460 165 A N 2.145 124.959 122.820 -0.010 0.000 2.355 165 A HA 0.752 5.034 4.320 -0.064 0.000 0.317 165 A C -2.145 175.214 177.584 -0.375 0.000 1.094 165 A CA -0.722 51.167 52.037 -0.246 0.000 0.764 165 A CB 1.549 20.395 19.000 -0.257 0.000 1.230 165 A HN 0.917 nan 8.150 nan 0.000 0.448 166 L N 2.743 123.726 121.223 -0.399 0.000 2.318 166 L HA 0.565 4.866 4.340 -0.064 0.000 0.277 166 L C -1.675 174.980 176.870 -0.358 0.000 1.008 166 L CA -0.402 54.226 54.840 -0.354 0.000 0.846 166 L CB 0.510 42.422 42.059 -0.245 0.000 1.220 166 L HN 0.562 nan 8.230 nan 0.000 0.423 167 Y N 5.064 125.380 120.300 0.026 0.000 2.632 167 Y HA 0.597 5.109 4.550 -0.063 0.000 0.336 167 Y C 1.056 176.960 175.900 0.008 0.000 1.237 167 Y CA -0.139 57.975 58.100 0.024 0.000 1.595 167 Y CB 0.064 38.543 38.460 0.033 0.000 1.508 167 Y HN 0.675 nan 8.280 nan 0.000 0.480 168 G N 0.436 109.280 108.800 0.073 0.000 3.310 168 G HA2 0.140 4.062 3.960 -0.064 0.000 0.176 168 G HA3 0.140 4.062 3.960 -0.064 0.000 0.176 168 G C 1.135 176.066 174.900 0.051 0.000 1.307 168 G CA 0.038 45.166 45.100 0.045 0.000 0.935 168 G HN 0.401 nan 8.290 nan 0.000 0.628 169 S N -0.526 115.195 115.700 0.035 0.000 2.399 169 S HA 0.341 4.772 4.470 -0.064 0.000 0.231 169 S C 1.014 175.635 174.600 0.036 0.000 1.022 169 S CA 1.369 59.589 58.200 0.033 0.000 0.983 169 S CB -0.323 62.895 63.200 0.030 0.000 0.803 169 S HN 1.346 nan 8.310 nan 0.000 0.480 170 A N -0.169 122.673 122.820 0.036 0.000 2.530 170 A HA 0.724 5.005 4.320 -0.064 0.000 0.288 170 A C -0.655 176.965 177.584 0.059 0.000 1.172 170 A CA -0.689 51.374 52.037 0.043 0.000 0.733 170 A CB 1.153 20.172 19.000 0.031 0.000 1.320 170 A HN 0.146 nan 8.150 nan 0.000 0.419 171 T N 1.613 116.221 114.554 0.090 0.000 2.756 171 T HA 0.558 4.870 4.350 -0.064 0.000 0.290 171 T C -0.434 174.347 174.700 0.135 0.000 0.985 171 T CA 0.067 62.248 62.100 0.136 0.000 0.955 171 T CB 0.264 69.287 68.868 0.257 0.000 0.930 171 T HN 0.590 nan 8.240 nan 0.000 0.451 172 M N 4.627 124.233 119.600 0.010 0.000 2.535 172 M HA 0.687 5.129 4.480 -0.064 0.000 0.314 172 M C -1.849 174.361 176.300 -0.150 0.000 1.153 172 M CA -1.058 54.226 55.300 -0.026 0.000 0.924 172 M CB 1.885 34.405 32.600 -0.134 0.000 1.710 172 M HN 0.518 nan 8.290 nan 0.000 0.451 173 L N 4.813 125.914 121.223 -0.204 0.000 2.349 173 L HA 0.633 4.935 4.340 -0.064 0.000 0.278 173 L C -1.732 174.941 176.870 -0.327 0.000 0.996 173 L CA -0.751 53.860 54.840 -0.382 0.000 0.825 173 L CB 1.747 43.364 42.059 -0.737 0.000 1.243 173 L HN 0.541 nan 8.230 nan 0.000 0.412 174 V N 5.860 125.439 119.914 -0.558 0.000 2.328 174 V HA 0.340 4.421 4.120 -0.064 0.000 0.278 174 V C -0.240 175.628 176.094 -0.377 0.000 1.021 174 V CA -0.524 61.477 62.300 -0.498 0.000 0.838 174 V CB 1.389 32.702 31.823 -0.850 0.000 0.999 174 V HN 0.530 nan 8.190 nan 0.000 0.447 175 L N 5.365 126.514 121.223 -0.123 0.000 2.296 175 L HA 0.911 5.213 4.340 -0.064 0.000 0.286 175 L C 0.107 177.000 176.870 0.037 0.000 1.023 175 L CA -0.398 54.426 54.840 -0.027 0.000 0.812 175 L CB 1.262 43.316 42.059 -0.009 0.000 1.223 175 L HN 0.700 nan 8.230 nan 0.000 0.421 176 A N 6.700 129.566 122.820 0.077 0.000 2.331 176 A HA 0.899 5.180 4.320 -0.064 0.000 0.320 176 A C -0.669 177.091 177.584 0.293 0.000 1.138 176 A CA -0.555 51.595 52.037 0.189 0.000 0.790 176 A CB 0.910 20.075 19.000 0.276 0.000 1.206 176 A HN 0.828 nan 8.150 nan 0.000 0.470 177 M N 0.217 119.975 119.600 0.264 0.000 3.053 177 M HA 0.300 4.742 4.480 -0.064 0.000 0.281 177 M C 0.297 176.721 176.300 0.206 0.000 1.304 177 M CA -0.810 54.646 55.300 0.261 0.000 0.767 177 M CB 0.915 33.630 32.600 0.191 0.000 1.730 177 M HN 0.737 nan 8.290 nan 0.000 0.437 178 D N 0.877 121.381 120.400 0.173 0.000 2.126 178 D HA -0.158 4.444 4.640 -0.064 0.000 0.190 178 D C 1.809 178.152 176.300 0.072 0.000 1.001 178 D CA 2.124 56.191 54.000 0.110 0.000 0.841 178 D CB 0.062 40.919 40.800 0.095 0.000 0.949 178 D HN 0.801 nan 8.370 nan 0.000 0.446 179 C N -0.655 118.698 119.300 0.088 0.000 2.430 179 C HA 0.439 4.861 4.460 -0.064 0.000 0.288 179 C C 1.391 176.428 174.990 0.079 0.000 1.448 179 C CA 0.217 59.284 59.018 0.081 0.000 1.784 179 C CB -1.181 26.619 27.740 0.101 0.000 1.776 179 C HN 0.495 nan 8.230 nan 0.000 0.547 180 G N -0.646 108.201 108.800 0.077 0.000 2.331 180 G HA2 0.246 4.168 3.960 -0.064 0.000 0.479 180 G HA3 0.246 4.168 3.960 -0.064 0.000 0.479 180 G C -1.022 173.915 174.900 0.062 0.000 1.262 180 G CA -0.253 44.874 45.100 0.046 0.000 1.029 180 G HN 0.622 nan 8.290 nan 0.000 0.487 181 V N 1.645 121.573 119.914 0.022 0.000 2.617 181 V HA 0.719 4.801 4.120 -0.064 0.000 0.298 181 V C -0.104 175.966 176.094 -0.039 0.000 1.048 181 V CA -0.792 61.512 62.300 0.006 0.000 0.964 181 V CB 1.673 33.488 31.823 -0.014 0.000 1.004 181 V HN 0.743 nan 8.190 nan 0.000 0.466 182 N N 1.108 119.765 118.700 -0.071 0.000 2.324 182 N HA 0.448 5.150 4.740 -0.064 0.000 0.285 182 N C -1.556 173.831 175.510 -0.204 0.000 1.076 182 N CA -0.325 52.591 53.050 -0.223 0.000 0.864 182 N CB 2.038 40.310 38.487 -0.359 0.000 1.632 182 N HN 0.588 nan 8.380 nan 0.000 0.478 183 C N 1.713 120.785 119.300 -0.381 0.000 2.382 183 C HA 0.704 5.126 4.460 -0.064 0.000 0.327 183 C C -0.620 174.095 174.990 -0.459 0.000 1.250 183 C CA -0.642 58.230 59.018 -0.243 0.000 1.707 183 C CB -0.661 26.992 27.740 -0.146 0.000 2.272 183 C HN 0.564 nan 8.230 nan 0.000 0.506 184 F N 2.168 122.003 119.950 -0.192 0.000 2.551 184 F HA 0.670 5.158 4.527 -0.065 0.000 0.316 184 F C 0.030 175.844 175.800 0.023 0.000 1.089 184 F CA -0.891 57.044 58.000 -0.107 0.000 0.915 184 F CB 1.499 40.384 39.000 -0.192 0.000 1.186 184 F HN 0.365 nan 8.300 nan 0.000 0.456 185 M N 3.361 123.125 119.600 0.274 0.000 2.364 185 M HA 0.552 4.994 4.480 -0.064 0.000 0.334 185 M C -1.532 174.962 176.300 0.324 0.000 1.107 185 M CA -0.927 54.520 55.300 0.244 0.000 0.988 185 M CB 1.479 34.141 32.600 0.103 0.000 1.673 185 M HN 0.533 nan 8.290 nan 0.000 0.441 186 L N 4.777 126.148 121.223 0.248 0.000 2.313 186 L HA 0.335 4.637 4.340 -0.064 0.000 0.282 186 L C -0.691 176.115 176.870 -0.108 0.000 1.092 186 L CA 0.424 55.170 54.840 -0.157 0.000 0.831 186 L CB 0.268 42.130 42.059 -0.329 0.000 1.159 186 L HN 0.627 nan 8.230 nan 0.000 0.442 187 D N 7.713 128.036 120.400 -0.128 0.000 2.441 187 D HA 0.200 4.802 4.640 -0.064 0.000 0.221 187 D C -1.705 174.530 176.300 -0.108 0.000 1.156 187 D CA -1.910 52.045 54.000 -0.075 0.000 0.896 187 D CB 1.477 42.250 40.800 -0.045 0.000 1.028 187 D HN 0.433 nan 8.370 nan 0.000 0.509 188 P HA -0.160 nan 4.420 nan 0.000 0.219 188 P C 1.030 178.290 177.300 -0.066 0.000 1.146 188 P CA 0.729 63.779 63.100 -0.083 0.000 0.808 188 P CB 0.316 31.984 31.700 -0.052 0.000 0.779 189 A N 0.417 123.207 122.820 -0.050 0.000 2.014 189 A HA -0.048 4.234 4.320 -0.064 0.000 0.218 189 A C 2.053 179.612 177.584 -0.042 0.000 1.163 189 A CA 1.328 53.342 52.037 -0.039 0.000 0.652 189 A CB -1.096 17.887 19.000 -0.027 0.000 0.808 189 A HN 0.418 nan 8.150 nan 0.000 0.449 190 I N -5.695 114.843 120.570 -0.052 0.000 4.050 190 I HA 0.492 4.624 4.170 -0.064 0.000 0.327 190 I C 0.896 176.970 176.117 -0.071 0.000 1.473 190 I CA 0.268 61.538 61.300 -0.049 0.000 1.124 190 I CB -0.012 37.967 38.000 -0.035 0.000 1.129 190 I HN 0.247 nan 8.210 nan 0.000 0.428 191 G N 2.179 110.916 108.800 -0.104 0.000 2.395 191 G HA2 -0.314 3.607 3.960 -0.064 0.000 0.300 191 G HA3 -0.314 3.607 3.960 -0.064 0.000 0.300 191 G C -0.286 174.508 174.900 -0.176 0.000 0.998 191 G CA 0.947 45.957 45.100 -0.150 0.000 1.046 191 G HN 0.663 nan 8.290 nan 0.000 0.513 192 E N -1.215 118.875 120.200 -0.184 0.000 2.288 192 E HA 0.732 5.044 4.350 -0.064 0.000 0.268 192 E C -0.767 175.738 176.600 -0.159 0.000 0.885 192 E CA -1.116 55.208 56.400 -0.126 0.000 0.767 192 E CB 0.704 30.388 29.700 -0.027 0.000 1.220 192 E HN 0.016 nan 8.360 nan 0.000 0.427 193 F N 3.114 123.084 119.950 0.034 0.000 2.405 193 F HA 0.431 4.921 4.527 -0.062 0.000 0.355 193 F C -0.248 175.649 175.800 0.161 0.000 1.121 193 F CA -0.630 57.415 58.000 0.074 0.000 1.112 193 F CB 0.645 39.648 39.000 0.006 0.000 1.126 193 F HN 0.312 nan 8.300 nan 0.000 0.481 194 I N 4.939 125.724 120.570 0.359 0.000 2.362 194 I HA 0.219 4.351 4.170 -0.064 0.000 0.289 194 I C -0.604 175.584 176.117 0.118 0.000 0.994 194 I CA -0.824 60.608 61.300 0.220 0.000 1.158 194 I CB 1.372 39.434 38.000 0.103 0.000 1.315 194 I HN 0.286 nan 8.210 nan 0.000 0.451 195 L N 8.755 129.956 121.223 -0.037 0.000 2.597 195 L HA 0.146 4.448 4.340 -0.064 0.000 0.271 195 L C 0.821 177.509 176.870 -0.303 0.000 1.157 195 L CA 0.607 55.131 54.840 -0.527 0.000 0.928 195 L CB 0.383 42.112 42.059 -0.550 0.000 1.216 195 L HN 0.581 nan 8.230 nan 0.000 0.481 196 V N 0.096 119.828 119.914 -0.304 0.000 3.477 196 V HA 0.507 4.588 4.120 -0.064 0.000 0.297 196 V C -0.119 175.866 176.094 -0.181 0.000 1.433 196 V CA 0.032 62.227 62.300 -0.174 0.000 1.052 196 V CB -0.017 31.747 31.823 -0.097 0.000 0.895 196 V HN 0.784 nan 8.190 nan 0.000 0.438 197 D N 0.847 121.089 120.400 -0.263 0.000 2.365 197 D HA 0.371 4.973 4.640 -0.064 0.000 0.235 197 D C -0.677 175.474 176.300 -0.248 0.000 1.368 197 D CA -0.207 53.669 54.000 -0.206 0.000 1.001 197 D CB 1.654 42.354 40.800 -0.166 0.000 1.364 197 D HN 0.164 nan 8.370 nan 0.000 0.577 198 K N 1.175 121.466 120.400 -0.183 0.000 2.118 198 K HA 0.209 4.491 4.320 -0.064 0.000 0.264 198 K C -0.232 176.314 176.600 -0.091 0.000 1.000 198 K CA -0.586 55.611 56.287 -0.150 0.000 0.929 198 K CB 0.859 33.311 32.500 -0.080 0.000 1.021 198 K HN 0.465 nan 8.250 nan 0.000 0.463 199 D N 1.347 121.713 120.400 -0.056 0.000 2.859 199 D HA -0.170 4.432 4.640 -0.064 0.000 0.215 199 D C -0.826 175.450 176.300 -0.041 0.000 1.253 199 D CA 0.250 54.236 54.000 -0.024 0.000 0.673 199 D CB -0.533 40.269 40.800 0.003 0.000 0.941 199 D HN 0.100 nan 8.370 nan 0.000 0.394 200 V N 2.998 122.877 119.914 -0.059 0.000 2.585 200 V HA 0.082 4.164 4.120 -0.064 0.000 0.296 200 V C 0.989 177.056 176.094 -0.044 0.000 1.035 200 V CA 0.354 62.617 62.300 -0.061 0.000 1.084 200 V CB 1.139 32.916 31.823 -0.076 0.000 0.953 200 V HN 0.197 nan 8.190 nan 0.000 0.483 201 K N 4.767 125.142 120.400 -0.042 0.000 2.316 201 K HA 0.563 4.845 4.320 -0.064 0.000 0.251 201 K C -0.477 176.103 176.600 -0.034 0.000 0.934 201 K CA -0.779 55.489 56.287 -0.032 0.000 0.802 201 K CB 3.053 35.538 32.500 -0.024 0.000 1.171 201 K HN 0.574 nan 8.250 nan 0.000 0.426 202 I N 1.456 122.010 120.570 -0.026 0.000 2.764 202 I HA 0.092 4.223 4.170 -0.064 0.000 0.294 202 I C 0.313 176.426 176.117 -0.008 0.000 1.045 202 I CA -0.325 60.962 61.300 -0.022 0.000 1.340 202 I CB 0.794 38.786 38.000 -0.013 0.000 1.436 202 I HN 0.382 nan 8.210 nan 0.000 0.567 203 K N 4.462 124.862 120.400 -0.000 0.000 2.336 203 K HA -0.014 4.268 4.320 -0.064 0.000 0.262 203 K C 0.733 177.346 176.600 0.022 0.000 0.992 203 K CA 0.026 56.319 56.287 0.011 0.000 0.927 203 K CB 0.586 33.097 32.500 0.019 0.000 0.956 203 K HN 0.505 nan 8.250 nan 0.000 0.495 204 K N 1.487 121.901 120.400 0.024 0.000 2.103 204 K HA -0.080 4.202 4.320 -0.064 0.000 0.204 204 K C 0.120 176.752 176.600 0.053 0.000 1.052 204 K CA 1.346 57.653 56.287 0.033 0.000 0.945 204 K CB 0.286 32.804 32.500 0.030 0.000 0.722 204 K HN 0.332 nan 8.250 nan 0.000 0.443 205 K N -0.248 120.184 120.400 0.054 0.000 2.513 205 K HA 0.303 4.585 4.320 -0.064 0.000 0.251 205 K C -0.917 175.711 176.600 0.048 0.000 0.939 205 K CA -0.669 55.666 56.287 0.080 0.000 0.793 205 K CB 1.986 34.541 32.500 0.092 0.000 1.241 205 K HN 0.180 nan 8.250 nan 0.000 0.431 206 G N 1.619 110.455 108.800 0.059 0.000 2.753 206 G HA2 0.369 4.291 3.960 -0.064 0.000 0.285 206 G HA3 0.369 4.291 3.960 -0.064 0.000 0.285 206 G C -0.513 174.207 174.900 -0.300 0.000 1.344 206 G CA -0.541 44.538 45.100 -0.036 0.000 1.050 206 G HN 0.608 nan 8.290 nan 0.000 0.532 207 K N -0.593 119.567 120.400 -0.401 0.000 2.619 207 K HA 0.359 4.641 4.320 -0.064 0.000 0.201 207 K C -0.664 175.668 176.600 -0.446 0.000 1.090 207 K CA 0.056 55.856 56.287 -0.812 0.000 1.063 207 K CB 0.801 33.022 32.500 -0.466 0.000 0.810 207 K HN 0.255 nan 8.250 nan 0.000 0.506 208 I N 1.531 122.038 120.570 -0.105 0.000 2.569 208 I HA 0.282 4.414 4.170 -0.064 0.000 0.290 208 I C -1.072 175.235 176.117 0.317 0.000 1.088 208 I CA -1.396 59.965 61.300 0.103 0.000 1.047 208 I CB 1.597 39.601 38.000 0.006 0.000 1.237 208 I HN 0.020 nan 8.210 nan 0.000 0.421 209 Y N 3.511 123.946 120.300 0.225 0.000 2.446 209 Y HA 0.807 5.315 4.550 -0.069 0.000 0.338 209 Y C -0.401 175.592 175.900 0.155 0.000 1.055 209 Y CA -1.377 56.844 58.100 0.201 0.000 1.101 209 Y CB 1.671 40.217 38.460 0.143 0.000 1.221 209 Y HN 0.409 nan 8.280 nan 0.000 0.460 210 S N 5.354 121.163 115.700 0.181 0.000 2.594 210 S HA 0.849 5.281 4.470 -0.064 0.000 0.296 210 S C -1.317 173.362 174.600 0.133 0.000 1.124 210 S CA -0.602 57.708 58.200 0.182 0.000 1.011 210 S CB 0.293 63.740 63.200 0.412 0.000 1.016 210 S HN 1.181 nan 8.310 nan 0.000 0.485 211 L N 2.652 123.865 121.223 -0.017 0.000 2.921 211 L HA 0.606 4.908 4.340 -0.064 0.000 0.261 211 L C -1.745 174.636 176.870 -0.815 0.000 0.984 211 L CA -1.014 53.602 54.840 -0.373 0.000 0.951 211 L CB 1.451 43.346 42.059 -0.274 0.000 1.495 211 L HN 0.553 nan 8.230 nan 0.000 0.414 212 N N 1.600 119.589 118.700 -1.185 0.000 2.415 212 N HA 0.161 4.862 4.740 -0.064 0.000 0.250 212 N C 0.094 175.358 175.510 -0.410 0.000 1.127 212 N CA 0.119 52.525 53.050 -1.073 0.000 0.945 212 N CB 0.647 38.474 38.487 -1.101 0.000 1.196 212 N HN 0.795 nan 8.380 nan 0.000 0.499 213 E N 1.587 121.665 120.200 -0.203 0.000 2.438 213 E HA 0.003 4.314 4.350 -0.064 0.000 0.192 213 E C 1.246 177.808 176.600 -0.064 0.000 1.110 213 E CA -0.045 56.375 56.400 0.032 0.000 0.893 213 E CB 0.161 29.914 29.700 0.088 0.000 0.990 213 E HN 0.738 nan 8.360 nan 0.000 0.490 214 G N 0.273 108.965 108.800 -0.180 0.000 2.408 214 G HA2 -0.189 3.733 3.960 -0.064 0.000 0.215 214 G HA3 -0.189 3.733 3.960 -0.064 0.000 0.215 214 G C 0.952 175.832 174.900 -0.033 0.000 1.156 214 G CA -0.065 44.975 45.100 -0.099 0.000 0.793 214 G HN 0.368 nan 8.290 nan 0.000 0.535 215 Y N 1.395 121.467 120.300 -0.380 0.000 2.487 215 Y HA 0.265 4.768 4.550 -0.080 0.000 0.339 215 Y C 2.524 177.776 175.900 -1.081 0.000 1.191 215 Y CA -0.532 57.229 58.100 -0.565 0.000 1.279 215 Y CB 0.105 38.257 38.460 -0.514 0.000 1.122 215 Y HN 0.290 nan 8.280 nan 0.000 0.500 216 A N 1.342 123.790 122.820 -0.621 0.000 1.902 216 A HA -0.251 4.031 4.320 -0.064 0.000 0.217 216 A C 2.175 179.612 177.584 -0.245 0.000 1.181 216 A CA 1.763 53.507 52.037 -0.488 0.000 0.623 216 A CB -0.381 18.603 19.000 -0.026 0.000 0.818 216 A HN 0.545 nan 8.150 nan 0.000 0.443 217 K N -0.603 119.696 120.400 -0.168 0.000 2.574 217 K HA -0.104 4.178 4.320 -0.064 0.000 0.193 217 K C -0.159 176.382 176.600 -0.100 0.000 1.035 217 K CA 1.605 57.839 56.287 -0.087 0.000 0.982 217 K CB -0.019 32.441 32.500 -0.065 0.000 0.795 217 K HN 0.368 nan 8.250 nan 0.000 0.491 218 D N -0.240 120.046 120.400 -0.190 0.000 2.513 218 D HA 0.078 4.679 4.640 -0.064 0.000 0.222 218 D C -0.645 175.641 176.300 -0.023 0.000 1.210 218 D CA -0.223 53.700 54.000 -0.127 0.000 0.825 218 D CB 0.171 40.858 40.800 -0.187 0.000 1.037 218 D HN 0.028 nan 8.370 nan 0.000 0.506 219 F N 2.520 122.490 119.950 0.034 0.000 2.459 219 F HA 0.137 4.617 4.527 -0.078 0.000 0.346 219 F C 1.256 177.069 175.800 0.021 0.000 1.128 219 F CA -1.483 56.539 58.000 0.038 0.000 1.268 219 F CB 0.445 39.466 39.000 0.035 0.000 1.161 219 F HN -0.132 nan 8.300 nan 0.000 0.583 220 D N 3.866 124.415 120.400 0.248 0.000 2.344 220 D HA 0.171 4.773 4.640 -0.064 0.000 0.244 220 D C -1.829 174.483 176.300 0.021 0.000 1.134 220 D CA -1.419 52.641 54.000 0.100 0.000 0.930 220 D CB 0.808 41.652 40.800 0.073 0.000 1.175 220 D HN 0.179 nan 8.370 nan 0.000 0.437 221 P HA -0.309 nan 4.420 nan 0.000 0.216 221 P C 1.275 178.287 177.300 -0.480 0.000 1.157 221 P CA 2.136 65.135 63.100 -0.168 0.000 0.880 221 P CB -0.195 31.477 31.700 -0.046 0.000 0.791 222 A N -0.151 122.238 122.820 -0.718 0.000 1.917 222 A HA -0.172 4.110 4.320 -0.064 0.000 0.219 222 A C 2.544 179.998 177.584 -0.216 0.000 1.182 222 A CA 2.399 54.011 52.037 -0.708 0.000 0.633 222 A CB -1.696 16.969 19.000 -0.558 0.000 0.819 222 A HN 0.130 nan 8.150 nan 0.000 0.448 223 V N -0.697 119.189 119.914 -0.047 0.000 2.548 223 V HA -0.154 3.928 4.120 -0.064 0.000 0.249 223 V C 2.620 178.643 176.094 -0.118 0.000 1.055 223 V CA 2.249 64.553 62.300 0.008 0.000 1.065 223 V CB -0.924 30.799 31.823 -0.166 0.000 0.681 223 V HN 0.611 nan 8.190 nan 0.000 0.462 224 T N -0.695 113.812 114.554 -0.078 0.000 2.951 224 T HA -0.152 4.159 4.350 -0.064 0.000 0.268 224 T C 1.814 176.503 174.700 -0.020 0.000 1.073 224 T CA 1.453 63.545 62.100 -0.014 0.000 1.134 224 T CB 0.018 68.929 68.868 0.071 0.000 0.884 224 T HN 0.618 nan 8.240 nan 0.000 0.479 225 E N -0.063 120.116 120.200 -0.034 0.000 2.046 225 E HA -0.130 4.182 4.350 -0.064 0.000 0.190 225 E C 1.960 178.558 176.600 -0.003 0.000 0.982 225 E CA 0.637 57.038 56.400 0.001 0.000 0.800 225 E CB -0.211 29.513 29.700 0.040 0.000 0.756 225 E HN 0.516 nan 8.360 nan 0.000 0.449 226 Y N 1.195 121.445 120.300 -0.085 0.000 2.151 226 Y HA -0.248 4.267 4.550 -0.059 0.000 0.284 226 Y C 1.928 177.716 175.900 -0.188 0.000 1.166 226 Y CA 1.514 59.565 58.100 -0.081 0.000 1.163 226 Y CB -0.115 38.378 38.460 0.056 0.000 0.974 226 Y HN 0.148 nan 8.280 nan 0.000 0.511 227 I N 0.192 120.590 120.570 -0.286 0.000 2.394 227 I HA -0.257 3.875 4.170 -0.064 0.000 0.251 227 I C 2.236 178.119 176.117 -0.389 0.000 1.136 227 I CA 1.180 62.202 61.300 -0.464 0.000 1.425 227 I CB -1.328 36.511 38.000 -0.268 0.000 1.079 227 I HN 0.343 nan 8.210 nan 0.000 0.425 228 Q N 0.772 120.463 119.800 -0.181 0.000 2.050 228 Q HA -0.143 4.158 4.340 -0.064 0.000 0.202 228 Q C 2.272 178.215 176.000 -0.094 0.000 0.980 228 Q CA 1.220 57.011 55.803 -0.020 0.000 0.840 228 Q CB -0.387 28.374 28.738 0.038 0.000 0.898 228 Q HN 0.476 nan 8.270 nan 0.000 0.424 229 R N 0.632 120.999 120.500 -0.222 0.000 2.211 229 R HA -0.126 4.176 4.340 -0.064 0.000 0.240 229 R C 1.781 177.828 176.300 -0.422 0.000 1.144 229 R CA 0.835 56.773 56.100 -0.270 0.000 0.992 229 R CB -0.036 30.080 30.300 -0.306 0.000 0.869 229 R HN 0.094 nan 8.270 nan 0.000 0.462 230 K N 0.892 120.919 120.400 -0.621 0.000 2.099 230 K HA 0.044 4.325 4.320 -0.064 0.000 0.203 230 K C 1.910 178.255 176.600 -0.425 0.000 1.047 230 K CA 1.046 56.915 56.287 -0.697 0.000 0.963 230 K CB -0.106 31.737 32.500 -1.094 0.000 0.759 230 K HN 0.108 nan 8.250 nan 0.000 0.451 231 K N -0.276 119.842 120.400 -0.470 0.000 2.211 231 K HA 0.009 4.290 4.320 -0.064 0.000 0.203 231 K C -0.051 176.017 176.600 -0.886 0.000 1.050 231 K CA 0.896 56.795 56.287 -0.647 0.000 0.945 231 K CB 0.046 32.054 32.500 -0.820 0.000 0.732 231 K HN 0.034 nan 8.250 nan 0.000 0.451 232 F N 1.156 121.044 119.950 -0.104 0.000 2.593 232 F HA 0.226 4.715 4.527 -0.064 0.000 0.336 232 F C -2.429 173.322 175.800 -0.083 0.000 1.491 232 F CA -2.764 55.195 58.000 -0.069 0.000 1.114 232 F CB 0.566 39.532 39.000 -0.057 0.000 1.468 232 F HN -0.196 nan 8.300 nan 0.000 0.579 233 P HA -0.113 nan 4.420 nan 0.000 0.259 233 P C -1.869 175.445 177.300 0.023 0.000 1.155 233 P CA -0.479 62.612 63.100 -0.015 0.000 0.759 233 P CB 0.936 32.636 31.700 -0.001 0.000 0.753 234 P HA -0.206 nan 4.420 nan 0.000 0.214 234 P C 0.949 178.258 177.300 0.014 0.000 1.163 234 P CA 1.712 64.818 63.100 0.009 0.000 0.883 234 P CB -0.192 31.506 31.700 -0.002 0.000 0.788 235 D N -1.268 119.140 120.400 0.015 0.000 2.368 235 D HA -0.131 4.471 4.640 -0.064 0.000 0.250 235 D C 0.460 176.775 176.300 0.025 0.000 1.142 235 D CA 0.053 54.064 54.000 0.019 0.000 0.925 235 D CB -1.405 39.409 40.800 0.023 0.000 0.896 235 D HN 0.058 nan 8.370 nan 0.000 0.525 236 N N 0.346 119.064 118.700 0.029 0.000 2.693 236 N HA -0.204 4.497 4.740 -0.064 0.000 0.249 236 N C -0.048 175.484 175.510 0.037 0.000 1.119 236 N CA 0.910 53.982 53.050 0.037 0.000 0.717 236 N CB -1.168 37.338 38.487 0.031 0.000 1.071 236 N HN 0.598 nan 8.380 nan 0.000 0.555 237 S N -0.794 114.930 115.700 0.040 0.000 2.602 237 S HA 0.612 5.044 4.470 -0.064 0.000 0.257 237 S C 0.646 175.277 174.600 0.051 0.000 1.250 237 S CA -0.032 58.196 58.200 0.047 0.000 0.986 237 S CB 0.917 64.156 63.200 0.063 0.000 1.040 237 S HN 0.448 nan 8.310 nan 0.000 0.562 238 A N 1.197 124.053 122.820 0.060 0.000 2.331 238 A HA 0.644 4.926 4.320 -0.064 0.000 0.283 238 A C -2.519 175.122 177.584 0.095 0.000 1.142 238 A CA -1.811 50.258 52.037 0.054 0.000 0.812 238 A CB -0.752 18.266 19.000 0.031 0.000 1.074 238 A HN 0.630 nan 8.150 nan 0.000 0.497 239 P HA 0.097 nan 4.420 nan 0.000 0.266 239 P C -0.696 176.719 177.300 0.192 0.000 1.195 239 P CA 0.416 63.556 63.100 0.066 0.000 0.768 239 P CB 0.111 31.790 31.700 -0.036 0.000 0.838 240 Y N 1.085 121.376 120.300 -0.015 0.000 2.330 240 Y HA 0.402 4.913 4.550 -0.066 0.000 0.341 240 Y C 1.624 177.596 175.900 0.119 0.000 1.278 240 Y CA 0.040 58.183 58.100 0.072 0.000 1.453 240 Y CB -0.082 38.468 38.460 0.150 0.000 1.342 240 Y HN 0.389 nan 8.280 nan 0.000 0.590 241 G N -0.172 108.728 108.800 0.167 0.000 2.502 241 G HA2 0.587 4.509 3.960 -0.064 0.000 0.305 241 G HA3 0.587 4.509 3.960 -0.064 0.000 0.305 241 G C -1.412 173.445 174.900 -0.071 0.000 1.190 241 G CA -0.353 44.772 45.100 0.041 0.000 0.933 241 G HN 0.777 nan 8.290 nan 0.000 0.503 242 A N 0.719 123.415 122.820 -0.207 0.000 2.355 242 A HA 0.896 5.178 4.320 -0.064 0.000 0.317 242 A C -0.344 177.098 177.584 -0.236 0.000 1.094 242 A CA -0.759 50.985 52.037 -0.488 0.000 0.764 242 A CB 1.473 20.184 19.000 -0.482 0.000 1.230 242 A HN 0.525 nan 8.150 nan 0.000 0.448 243 R N 0.852 121.236 120.500 -0.194 0.000 2.515 243 R HA 0.339 4.641 4.340 -0.064 0.000 0.278 243 R C -2.383 173.969 176.300 0.088 0.000 1.107 243 R CA -0.398 55.678 56.100 -0.040 0.000 0.945 243 R CB 1.550 31.833 30.300 -0.027 0.000 1.219 243 R HN 0.798 nan 8.270 nan 0.000 0.434 244 Y N 2.423 122.697 120.300 -0.044 0.000 2.359 244 Y HA 0.171 4.673 4.550 -0.081 0.000 0.336 244 Y C 0.435 176.342 175.900 0.011 0.000 1.098 244 Y CA -0.440 57.661 58.100 0.002 0.000 1.272 244 Y CB 1.006 39.456 38.460 -0.016 0.000 1.112 244 Y HN 0.346 nan 8.280 nan 0.000 0.481 245 V N 3.716 123.467 119.914 -0.272 0.000 2.358 245 V HA -0.021 4.061 4.120 -0.064 0.000 0.246 245 V C 1.786 177.683 176.094 -0.329 0.000 1.047 245 V CA 2.503 64.668 62.300 -0.225 0.000 1.035 245 V CB -0.752 30.968 31.823 -0.172 0.000 0.658 245 V HN 1.196 nan 8.190 nan 0.000 0.452 246 G N -0.689 107.712 108.800 -0.664 0.000 2.231 246 G HA2 -0.216 3.705 3.960 -0.064 0.000 0.206 246 G HA3 -0.216 3.705 3.960 -0.064 0.000 0.206 246 G C 0.548 175.313 174.900 -0.224 0.000 0.996 246 G CA 0.263 45.076 45.100 -0.479 0.000 0.645 246 G HN 0.643 nan 8.290 nan 0.000 0.498 247 S N 0.947 116.518 115.700 -0.215 0.000 2.532 247 S HA 0.576 5.008 4.470 -0.064 0.000 0.318 247 S C 1.544 176.041 174.600 -0.172 0.000 1.083 247 S CA 0.529 58.655 58.200 -0.123 0.000 1.131 247 S CB 0.403 63.552 63.200 -0.086 0.000 0.973 247 S HN 0.498 nan 8.310 nan 0.000 0.468 248 M N 5.348 124.871 119.600 -0.128 0.000 2.151 248 M HA -0.167 4.275 4.480 -0.064 0.000 0.256 248 M C 1.389 177.479 176.300 -0.349 0.000 1.072 248 M CA 2.537 57.699 55.300 -0.231 0.000 1.090 248 M CB -0.714 31.830 32.600 -0.093 0.000 1.294 248 M HN 0.593 nan 8.290 nan 0.000 0.415 249 V N 1.034 120.786 119.914 -0.270 0.000 2.313 249 V HA -0.369 3.713 4.120 -0.064 0.000 0.253 249 V C 2.715 178.635 176.094 -0.290 0.000 1.070 249 V CA 2.344 64.434 62.300 -0.350 0.000 1.057 249 V CB -1.783 29.909 31.823 -0.219 0.000 0.653 249 V HN 0.743 nan 8.190 nan 0.000 0.450 250 A N -0.561 122.141 122.820 -0.196 0.000 1.873 250 A HA -0.210 4.071 4.320 -0.064 0.000 0.215 250 A C 2.059 179.552 177.584 -0.152 0.000 1.186 250 A CA 1.792 53.756 52.037 -0.122 0.000 0.616 250 A CB -0.580 18.362 19.000 -0.097 0.000 0.823 250 A HN 0.574 nan 8.150 nan 0.000 0.442 251 D N -0.039 120.195 120.400 -0.276 0.000 2.088 251 D HA -0.136 4.466 4.640 -0.064 0.000 0.191 251 D C 2.133 178.204 176.300 -0.381 0.000 0.992 251 D CA 1.779 55.580 54.000 -0.332 0.000 0.831 251 D CB -0.643 39.848 40.800 -0.515 0.000 0.973 251 D HN 0.161 nan 8.370 nan 0.000 0.447 252 V N 0.927 120.485 119.914 -0.595 0.000 2.324 252 V HA -0.289 3.792 4.120 -0.064 0.000 0.250 252 V C 2.390 178.341 176.094 -0.238 0.000 1.060 252 V CA 2.028 64.059 62.300 -0.448 0.000 1.042 252 V CB -0.650 30.875 31.823 -0.497 0.000 0.650 252 V HN 0.271 nan 8.190 nan 0.000 0.450 253 H N 0.068 118.974 119.070 -0.274 0.000 2.357 253 H HA -0.126 4.390 4.556 -0.067 0.000 0.301 253 H C 2.477 177.763 175.328 -0.069 0.000 1.082 253 H CA 2.060 58.050 56.048 -0.098 0.000 1.342 253 H CB -0.104 29.647 29.762 -0.018 0.000 1.389 253 H HN 0.187 nan 8.280 nan 0.000 0.511 254 R N -0.316 120.144 120.500 -0.067 0.000 2.081 254 R HA -0.125 4.177 4.340 -0.064 0.000 0.235 254 R C 1.804 178.079 176.300 -0.041 0.000 1.131 254 R CA 1.902 57.985 56.100 -0.028 0.000 0.960 254 R CB -0.436 29.898 30.300 0.056 0.000 0.856 254 R HN 0.390 nan 8.270 nan 0.000 0.436 255 T N 2.158 116.680 114.554 -0.053 0.000 2.652 255 T HA -0.184 4.128 4.350 -0.064 0.000 0.267 255 T C 1.754 176.422 174.700 -0.053 0.000 1.039 255 T CA 1.436 63.529 62.100 -0.011 0.000 1.153 255 T CB -0.355 68.516 68.868 0.005 0.000 0.863 255 T HN 0.208 nan 8.240 nan 0.000 0.428 256 L N 1.189 122.339 121.223 -0.122 0.000 2.081 256 L HA -0.063 4.239 4.340 -0.064 0.000 0.212 256 L C 2.290 179.045 176.870 -0.191 0.000 1.080 256 L CA 1.573 56.331 54.840 -0.135 0.000 0.754 256 L CB -0.601 41.376 42.059 -0.138 0.000 0.893 256 L HN 0.091 nan 8.230 nan 0.000 0.433 257 V N -1.672 118.053 119.914 -0.314 0.000 2.446 257 V HA -0.204 3.878 4.120 -0.064 0.000 0.244 257 V C 1.889 177.803 176.094 -0.299 0.000 1.039 257 V CA 1.764 63.831 62.300 -0.388 0.000 1.045 257 V CB -0.508 30.948 31.823 -0.611 0.000 0.681 257 V HN 0.475 nan 8.190 nan 0.000 0.459 258 Y N -0.067 120.174 120.300 -0.098 0.000 2.458 258 Y HA 0.489 5.000 4.550 -0.066 0.000 0.254 258 Y C 1.354 177.221 175.900 -0.056 0.000 1.120 258 Y CA 0.299 58.359 58.100 -0.068 0.000 1.282 258 Y CB 0.737 39.160 38.460 -0.060 0.000 1.109 258 Y HN 0.370 nan 8.280 nan 0.000 0.526 259 G N 0.385 109.239 108.800 0.090 0.000 2.862 259 G HA2 0.262 4.184 3.960 -0.064 0.000 0.686 259 G HA3 0.262 4.184 3.960 -0.064 0.000 0.686 259 G C -0.113 174.830 174.900 0.071 0.000 1.134 259 G CA -0.427 44.709 45.100 0.060 0.000 0.791 259 G HN 0.841 nan 8.290 nan 0.000 0.592 260 G N -0.022 108.836 108.800 0.096 0.000 2.368 260 G HA2 0.567 4.489 3.960 -0.064 0.000 0.269 260 G HA3 0.567 4.489 3.960 -0.064 0.000 0.269 260 G C -1.205 173.813 174.900 0.197 0.000 1.291 260 G CA -0.001 45.193 45.100 0.158 0.000 0.903 260 G HN 2.015 nan 8.290 nan 0.000 0.483 261 I N 0.010 120.735 120.570 0.259 0.000 2.534 261 I HA 0.692 4.823 4.170 -0.064 0.000 0.288 261 I C -1.560 174.707 176.117 0.251 0.000 1.077 261 I CA -1.116 60.318 61.300 0.224 0.000 1.051 261 I CB 1.556 39.685 38.000 0.214 0.000 1.234 261 I HN 0.559 nan 8.210 nan 0.000 0.425 262 F N 8.790 128.762 119.950 0.036 0.000 2.420 262 F HA 0.714 5.192 4.527 -0.082 0.000 0.342 262 F C -1.666 174.115 175.800 -0.031 0.000 1.113 262 F CA -0.708 57.312 58.000 0.033 0.000 1.059 262 F CB 1.161 40.180 39.000 0.032 0.000 1.128 262 F HN 0.206 nan 8.300 nan 0.000 0.475 263 L N 7.650 128.458 121.223 -0.692 0.000 2.409 263 L HA 0.374 4.676 4.340 -0.064 0.000 0.272 263 L C -1.547 174.893 176.870 -0.718 0.000 0.980 263 L CA -0.796 53.646 54.840 -0.663 0.000 0.826 263 L CB 1.459 43.217 42.059 -0.502 0.000 1.268 263 L HN 0.552 nan 8.230 nan 0.000 0.407 264 Y N 4.473 124.438 120.300 -0.559 0.000 2.592 264 Y HA 0.485 5.045 4.550 0.018 0.000 0.354 264 Y C -2.632 173.181 175.900 -0.145 0.000 1.063 264 Y CA -2.202 55.724 58.100 -0.291 0.000 1.205 264 Y CB 1.245 39.569 38.460 -0.226 0.000 1.106 264 Y HN 0.424 nan 8.280 nan 0.000 0.649 265 P HA 0.445 nan 4.420 nan 0.000 0.280 265 P C -0.241 177.185 177.300 0.211 0.000 1.272 265 P CA -0.295 62.862 63.100 0.095 0.000 0.819 265 P CB 1.702 33.419 31.700 0.028 0.000 1.122 266 A N 1.583 124.516 122.820 0.188 0.000 2.325 266 A HA 0.435 4.717 4.320 -0.064 0.000 0.260 266 A C 0.610 178.311 177.584 0.195 0.000 1.133 266 A CA 0.813 52.958 52.037 0.179 0.000 0.801 266 A CB -0.793 18.296 19.000 0.149 0.000 1.092 266 A HN 0.936 nan 8.150 nan 0.000 0.504 267 N N -2.295 116.491 118.700 0.144 0.000 3.459 267 N HA -0.042 4.660 4.740 -0.064 0.000 0.379 267 N C 0.426 175.968 175.510 0.055 0.000 1.148 267 N CA 0.107 53.227 53.050 0.116 0.000 0.778 267 N CB -0.136 38.430 38.487 0.132 0.000 2.998 267 N HN 0.453 nan 8.380 nan 0.000 0.410 268 K N 0.529 120.934 120.400 0.008 0.000 2.025 268 K HA 0.093 4.375 4.320 -0.064 0.000 0.207 268 K C 1.356 177.945 176.600 -0.019 0.000 1.049 268 K CA 1.295 57.568 56.287 -0.023 0.000 0.933 268 K CB -0.226 32.231 32.500 -0.072 0.000 0.714 268 K HN 0.394 nan 8.250 nan 0.000 0.438 269 K N 0.017 120.400 120.400 -0.029 0.000 2.077 269 K HA -0.110 4.172 4.320 -0.064 0.000 0.213 269 K C 0.032 176.641 176.600 0.014 0.000 1.051 269 K CA 1.265 57.545 56.287 -0.011 0.000 0.929 269 K CB -0.106 32.404 32.500 0.017 0.000 0.715 269 K HN 0.076 nan 8.250 nan 0.000 0.451 270 S N -2.420 113.301 115.700 0.035 0.000 2.841 270 S HA 0.056 4.488 4.470 -0.064 0.000 0.283 270 S C -2.861 171.774 174.600 0.059 0.000 0.839 270 S CA -0.970 57.254 58.200 0.039 0.000 0.843 270 S CB 1.023 64.242 63.200 0.031 0.000 1.059 270 S HN -0.146 nan 8.310 nan 0.000 0.502 271 P HA 0.118 nan 4.420 nan 0.000 0.288 271 P C 0.178 177.520 177.300 0.070 0.000 1.448 271 P CA 0.821 63.967 63.100 0.076 0.000 0.764 271 P CB -0.653 31.087 31.700 0.068 0.000 1.472 272 N N -1.661 117.076 118.700 0.061 0.000 2.181 272 N HA 0.187 4.889 4.740 -0.064 0.000 0.207 272 N C 0.914 176.453 175.510 0.049 0.000 1.182 272 N CA 0.242 53.319 53.050 0.046 0.000 0.893 272 N CB 0.656 39.160 38.487 0.030 0.000 1.032 272 N HN 0.116 nan 8.380 nan 0.000 0.513 273 G N 1.837 110.686 108.800 0.081 0.000 2.584 273 G HA2 -0.316 3.605 3.960 -0.064 0.000 0.229 273 G HA3 -0.316 3.605 3.960 -0.064 0.000 0.229 273 G C 0.047 174.987 174.900 0.066 0.000 1.320 273 G CA 0.255 45.421 45.100 0.110 0.000 0.891 273 G HN 0.223 nan 8.290 nan 0.000 0.573 274 K N -1.188 119.198 120.400 -0.023 0.000 2.412 274 K HA 0.359 4.641 4.320 -0.064 0.000 0.201 274 K C 1.372 177.857 176.600 -0.192 0.000 1.275 274 K CA -0.183 56.038 56.287 -0.110 0.000 0.910 274 K CB 0.043 32.450 32.500 -0.156 0.000 1.346 274 K HN 0.490 nan 8.250 nan 0.000 0.490 275 L N 2.832 123.866 121.223 -0.314 0.000 2.499 275 L HA 0.046 4.347 4.340 -0.064 0.000 0.281 275 L C 0.278 177.059 176.870 -0.147 0.000 1.234 275 L CA -0.046 54.663 54.840 -0.218 0.000 0.839 275 L CB 0.085 42.032 42.059 -0.188 0.000 1.104 275 L HN 0.112 nan 8.230 nan 0.000 0.500 276 R N 0.640 121.033 120.500 -0.178 0.000 2.357 276 R HA 0.153 4.455 4.340 -0.064 0.000 0.296 276 R C 0.658 176.773 176.300 -0.310 0.000 1.052 276 R CA -0.429 55.488 56.100 -0.304 0.000 0.988 276 R CB 1.022 30.941 30.300 -0.635 0.000 1.025 276 R HN 0.460 nan 8.270 nan 0.000 0.469 277 L N 3.707 124.783 121.223 -0.246 0.000 2.044 277 L HA -0.026 4.275 4.340 -0.064 0.000 0.205 277 L C 1.355 178.130 176.870 -0.158 0.000 1.075 277 L CA 1.716 56.464 54.840 -0.153 0.000 0.747 277 L CB -0.312 41.694 42.059 -0.089 0.000 0.903 277 L HN 0.718 nan 8.230 nan 0.000 0.435 278 L N -0.983 120.098 121.223 -0.238 0.000 2.083 278 L HA -0.191 4.111 4.340 -0.064 0.000 0.209 278 L C 1.294 178.176 176.870 0.020 0.000 1.083 278 L CA 1.532 56.325 54.840 -0.079 0.000 0.752 278 L CB -0.408 41.642 42.059 -0.016 0.000 0.899 278 L HN 0.573 nan 8.230 nan 0.000 0.433 279 Y N -3.915 116.412 120.300 0.044 0.000 2.719 279 Y HA 0.440 4.974 4.550 -0.026 0.000 0.251 279 Y C 1.054 176.970 175.900 0.026 0.000 1.159 279 Y CA -0.621 57.502 58.100 0.039 0.000 1.166 279 Y CB -0.325 38.144 38.460 0.014 0.000 1.219 279 Y HN -0.008 nan 8.280 nan 0.000 0.551 280 E N -0.694 119.474 120.200 -0.053 0.000 3.454 280 E HA 0.099 4.411 4.350 -0.064 0.000 0.208 280 E C 1.119 177.705 176.600 -0.023 0.000 1.153 280 E CA 0.752 57.143 56.400 -0.014 0.000 1.553 280 E CB -0.100 29.572 29.700 -0.047 0.000 1.423 280 E HN 0.349 nan 8.360 nan 0.000 0.662 281 C N 1.163 120.438 119.300 -0.041 0.000 2.522 281 C HA 0.074 4.496 4.460 -0.064 0.000 0.280 281 C C 2.357 177.361 174.990 0.024 0.000 1.303 281 C CA 0.594 59.611 59.018 -0.001 0.000 1.709 281 C CB -1.165 26.568 27.740 -0.011 0.000 2.071 281 C HN 0.456 nan 8.230 nan 0.000 0.492 282 N N 1.260 119.975 118.700 0.026 0.000 2.104 282 N HA -0.127 4.575 4.740 -0.064 0.000 0.190 282 N C -1.106 174.446 175.510 0.069 0.000 1.024 282 N CA 1.428 54.522 53.050 0.073 0.000 0.853 282 N CB -0.573 37.985 38.487 0.118 0.000 1.008 282 N HN 0.447 nan 8.380 nan 0.000 0.424 283 P HA -0.082 nan 4.420 nan 0.000 0.215 283 P C 1.228 178.559 177.300 0.052 0.000 1.157 283 P CA 1.058 64.146 63.100 -0.021 0.000 0.859 283 P CB 0.146 31.804 31.700 -0.070 0.000 0.786 284 M N -0.517 119.097 119.600 0.023 0.000 2.067 284 M HA -0.095 4.347 4.480 -0.064 0.000 0.260 284 M C 2.202 178.542 176.300 0.067 0.000 1.069 284 M CA 2.032 57.341 55.300 0.016 0.000 1.117 284 M CB -2.237 30.340 32.600 -0.039 0.000 1.334 284 M HN -0.124 nan 8.290 nan 0.000 0.407 285 A N -0.569 122.296 122.820 0.075 0.000 1.892 285 A HA -0.256 4.026 4.320 -0.064 0.000 0.218 285 A C 2.226 179.873 177.584 0.105 0.000 1.188 285 A CA 2.022 54.106 52.037 0.079 0.000 0.631 285 A CB -1.356 17.690 19.000 0.076 0.000 0.822 285 A HN 0.553 nan 8.150 nan 0.000 0.447 286 Y N 0.335 120.641 120.300 0.009 0.000 2.145 286 Y HA -0.159 4.349 4.550 -0.070 0.000 0.286 286 Y C 2.404 178.308 175.900 0.007 0.000 1.145 286 Y CA 1.884 59.989 58.100 0.009 0.000 1.148 286 Y CB -0.450 38.008 38.460 -0.003 0.000 0.981 286 Y HN 0.057 nan 8.280 nan 0.000 0.507 287 V N 0.391 120.461 119.914 0.259 0.000 2.287 287 V HA -0.385 3.697 4.120 -0.064 0.000 0.248 287 V C 2.482 178.596 176.094 0.033 0.000 1.053 287 V CA 2.142 64.536 62.300 0.157 0.000 1.027 287 V CB -0.650 31.287 31.823 0.190 0.000 0.646 287 V HN 0.460 nan 8.190 nan 0.000 0.447 288 M N -0.549 119.072 119.600 0.034 0.000 2.080 288 M HA -0.204 4.237 4.480 -0.064 0.000 0.260 288 M C 2.167 178.448 176.300 -0.032 0.000 1.068 288 M CA 1.811 57.114 55.300 0.005 0.000 1.109 288 M CB -1.186 31.424 32.600 0.018 0.000 1.342 288 M HN 0.456 nan 8.290 nan 0.000 0.405 289 E N -0.533 119.629 120.200 -0.063 0.000 2.338 289 E HA -0.146 4.166 4.350 -0.064 0.000 0.197 289 E C 1.810 178.330 176.600 -0.133 0.000 1.007 289 E CA 0.537 56.882 56.400 -0.091 0.000 0.849 289 E CB 0.057 29.695 29.700 -0.104 0.000 0.774 289 E HN 0.318 nan 8.360 nan 0.000 0.506 290 K N 0.123 120.417 120.400 -0.175 0.000 2.314 290 K HA 0.086 4.368 4.320 -0.064 0.000 0.198 290 K C 1.584 178.137 176.600 -0.077 0.000 1.045 290 K CA 0.442 56.630 56.287 -0.165 0.000 0.988 290 K CB 0.320 32.690 32.500 -0.216 0.000 0.783 290 K HN 0.016 nan 8.250 nan 0.000 0.484 291 A N 0.040 122.827 122.820 -0.054 0.000 2.251 291 A HA 0.307 4.589 4.320 -0.064 0.000 0.209 291 A C 1.193 178.759 177.584 -0.029 0.000 1.187 291 A CA 0.863 52.879 52.037 -0.034 0.000 0.823 291 A CB -0.129 18.857 19.000 -0.024 0.000 0.846 291 A HN 0.308 nan 8.150 nan 0.000 0.486 292 G N -1.955 106.824 108.800 -0.034 0.000 2.132 292 G HA2 -0.014 3.908 3.960 -0.064 0.000 0.234 292 G HA3 -0.014 3.908 3.960 -0.064 0.000 0.234 292 G C 0.677 175.570 174.900 -0.012 0.000 0.989 292 G CA 0.360 45.446 45.100 -0.023 0.000 0.676 292 G HN 1.279 nan 8.290 nan 0.000 0.522 293 G N -1.155 107.638 108.800 -0.012 0.000 2.606 293 G HA2 0.797 4.719 3.960 -0.064 0.000 0.262 293 G HA3 0.797 4.719 3.960 -0.064 0.000 0.262 293 G C -0.155 174.746 174.900 0.002 0.000 1.394 293 G CA -0.785 44.316 45.100 0.002 0.000 1.044 293 G HN 0.421 nan 8.290 nan 0.000 0.553 294 M N -0.556 119.052 119.600 0.012 0.000 2.501 294 M HA 0.588 5.030 4.480 -0.064 0.000 0.293 294 M C -1.067 175.241 176.300 0.013 0.000 1.192 294 M CA -0.774 54.532 55.300 0.010 0.000 0.886 294 M CB 2.901 35.509 32.600 0.014 0.000 1.710 294 M HN 0.608 nan 8.290 nan 0.000 0.457 295 A N 1.725 124.550 122.820 0.010 0.000 2.679 295 A HA 0.628 4.910 4.320 -0.064 0.000 0.288 295 A C -0.762 176.822 177.584 0.000 0.000 1.160 295 A CA -0.506 51.538 52.037 0.011 0.000 0.763 295 A CB 1.268 20.286 19.000 0.030 0.000 1.270 295 A HN 0.727 nan 8.150 nan 0.000 0.417 296 T N 0.017 114.559 114.554 -0.020 0.000 2.949 296 T HA 0.594 4.906 4.350 -0.064 0.000 0.287 296 T C 1.415 176.085 174.700 -0.051 0.000 1.034 296 T CA 0.519 62.601 62.100 -0.029 0.000 1.018 296 T CB 1.332 70.182 68.868 -0.031 0.000 1.135 296 T HN 1.002 nan 8.240 nan 0.000 0.532 297 T N -1.316 113.204 114.554 -0.057 0.000 3.014 297 T HA 0.421 4.733 4.350 -0.064 0.000 0.250 297 T C 1.535 176.157 174.700 -0.129 0.000 1.060 297 T CA 0.946 63.010 62.100 -0.060 0.000 1.040 297 T CB 0.095 68.946 68.868 -0.029 0.000 0.971 297 T HN 1.303 nan 8.240 nan 0.000 0.497 298 G N 1.508 110.178 108.800 -0.217 0.000 2.307 298 G HA2 -0.216 3.706 3.960 -0.064 0.000 0.210 298 G HA3 -0.216 3.706 3.960 -0.064 0.000 0.210 298 G C 0.951 175.605 174.900 -0.411 0.000 1.005 298 G CA 0.246 44.974 45.100 -0.620 0.000 0.634 298 G HN 0.497 nan 8.290 nan 0.000 0.496 299 K N 0.717 121.037 120.400 -0.135 0.000 2.335 299 K HA 0.319 4.601 4.320 -0.064 0.000 0.195 299 K C 0.989 177.584 176.600 -0.008 0.000 1.058 299 K CA 1.147 57.431 56.287 -0.005 0.000 0.988 299 K CB 0.536 33.063 32.500 0.044 0.000 0.880 299 K HN 0.745 nan 8.250 nan 0.000 0.513 300 E N -0.783 119.403 120.200 -0.024 0.000 2.394 300 E HA 0.505 4.817 4.350 -0.064 0.000 0.266 300 E C -1.657 174.935 176.600 -0.012 0.000 1.065 300 E CA -1.148 55.247 56.400 -0.009 0.000 0.885 300 E CB 0.820 30.523 29.700 0.005 0.000 1.659 300 E HN -0.072 nan 8.360 nan 0.000 0.462 301 A N 0.974 123.795 122.820 0.001 0.000 2.289 301 A HA 0.449 4.730 4.320 -0.064 0.000 0.298 301 A C 1.081 178.674 177.584 0.015 0.000 1.208 301 A CA -0.560 51.481 52.037 0.006 0.000 0.845 301 A CB 0.847 19.855 19.000 0.013 0.000 1.125 301 A HN 0.486 nan 8.150 nan 0.000 0.517 302 V N 3.401 123.324 119.914 0.016 0.000 2.277 302 V HA -0.332 3.750 4.120 -0.064 0.000 0.253 302 V C 2.357 178.478 176.094 0.045 0.000 1.067 302 V CA 2.578 64.893 62.300 0.026 0.000 1.047 302 V CB -1.056 30.785 31.823 0.031 0.000 0.649 302 V HN 0.858 nan 8.190 nan 0.000 0.447 303 L N -0.309 120.951 121.223 0.061 0.000 2.275 303 L HA -0.142 4.159 4.340 -0.064 0.000 0.215 303 L C 2.098 179.012 176.870 0.073 0.000 1.119 303 L CA 1.207 56.101 54.840 0.090 0.000 0.790 303 L CB -0.647 41.477 42.059 0.107 0.000 0.919 303 L HN 0.412 nan 8.230 nan 0.000 0.443 304 D N -0.427 120.001 120.400 0.048 0.000 2.289 304 D HA 0.014 4.616 4.640 -0.064 0.000 0.207 304 D C 0.895 177.211 176.300 0.027 0.000 0.966 304 D CA 0.347 54.369 54.000 0.037 0.000 0.868 304 D CB 0.284 41.101 40.800 0.027 0.000 0.943 304 D HN 0.042 nan 8.370 nan 0.000 0.514 305 V N 2.272 122.200 119.914 0.024 0.000 2.617 305 V HA -0.059 4.023 4.120 -0.064 0.000 0.304 305 V C 0.754 176.853 176.094 0.007 0.000 1.040 305 V CA 0.262 62.570 62.300 0.014 0.000 1.149 305 V CB 0.615 32.444 31.823 0.010 0.000 0.914 305 V HN -0.017 nan 8.190 nan 0.000 0.487 306 I N 7.236 127.806 120.570 -0.000 0.000 2.321 306 I HA 0.347 4.479 4.170 -0.064 0.000 0.291 306 I C -2.115 173.990 176.117 -0.020 0.000 0.998 306 I CA -1.811 59.481 61.300 -0.013 0.000 1.227 306 I CB 1.675 39.669 38.000 -0.011 0.000 1.368 306 I HN 0.479 nan 8.210 nan 0.000 0.466 307 P HA 0.202 nan 4.420 nan 0.000 0.272 307 P C 0.070 177.350 177.300 -0.033 0.000 1.223 307 P CA -0.135 62.941 63.100 -0.040 0.000 0.784 307 P CB 1.054 32.716 31.700 -0.063 0.000 0.923 308 T N -1.473 113.067 114.554 -0.024 0.000 3.075 308 T HA 0.071 4.383 4.350 -0.064 0.000 0.251 308 T C -0.118 174.574 174.700 -0.012 0.000 0.979 308 T CA 0.468 62.560 62.100 -0.014 0.000 1.033 308 T CB 0.101 68.967 68.868 -0.004 0.000 1.104 308 T HN 0.488 nan 8.240 nan 0.000 0.473 309 D N 1.077 121.470 120.400 -0.012 0.000 2.619 309 D HA 0.213 4.815 4.640 -0.064 0.000 0.241 309 D C 1.257 177.532 176.300 -0.042 0.000 1.087 309 D CA -0.459 53.537 54.000 -0.006 0.000 0.851 309 D CB 1.961 42.776 40.800 0.027 0.000 1.474 309 D HN 0.275 nan 8.370 nan 0.000 0.478 310 I N 0.810 121.325 120.570 -0.091 0.000 2.700 310 I HA -0.116 4.016 4.170 -0.064 0.000 0.261 310 I C 0.624 176.583 176.117 -0.262 0.000 1.219 310 I CA 0.893 62.081 61.300 -0.187 0.000 1.463 310 I CB -0.215 37.631 38.000 -0.257 0.000 1.092 310 I HN 0.260 nan 8.210 nan 0.000 0.452 311 H N 1.630 120.731 119.070 0.052 0.000 2.505 311 H HA 0.281 4.794 4.556 -0.072 0.000 0.286 311 H C 0.222 175.535 175.328 -0.025 0.000 1.072 311 H CA -0.313 55.765 56.048 0.050 0.000 1.141 311 H CB -0.037 29.766 29.762 0.069 0.000 1.550 311 H HN 0.541 nan 8.280 nan 0.000 0.547 312 Q N 1.815 121.628 119.800 0.021 0.000 2.286 312 Q HA 0.035 4.337 4.340 -0.064 0.000 0.290 312 Q C -0.040 175.934 176.000 -0.043 0.000 1.049 312 Q CA 0.037 55.836 55.803 -0.006 0.000 0.923 312 Q CB 0.796 29.519 28.738 -0.024 0.000 1.183 312 Q HN 0.343 nan 8.270 nan 0.000 0.383 313 R N 1.502 121.987 120.500 -0.024 0.000 2.580 313 R HA 0.733 5.034 4.340 -0.064 0.000 0.267 313 R C -0.958 175.321 176.300 -0.036 0.000 1.125 313 R CA -0.013 56.062 56.100 -0.041 0.000 1.188 313 R CB 1.110 31.399 30.300 -0.018 0.000 1.155 313 R HN 0.721 nan 8.270 nan 0.000 0.586 314 A N 1.132 123.930 122.820 -0.036 0.000 2.573 314 A HA 0.395 4.677 4.320 -0.064 0.000 0.299 314 A C -2.799 174.782 177.584 -0.006 0.000 1.060 314 A CA -1.355 50.671 52.037 -0.017 0.000 0.736 314 A CB 1.501 20.486 19.000 -0.026 0.000 1.280 314 A HN 0.358 nan 8.150 nan 0.000 0.401 315 P HA 0.438 nan 4.420 nan 0.000 0.271 315 P C -0.743 176.557 177.300 0.001 0.000 1.216 315 P CA -0.046 63.072 63.100 0.030 0.000 0.776 315 P CB 1.002 32.727 31.700 0.042 0.000 0.881 316 V N 4.363 124.273 119.914 -0.008 0.000 2.808 316 V HA 0.457 4.539 4.120 -0.064 0.000 0.308 316 V C -0.420 175.593 176.094 -0.135 0.000 1.099 316 V CA -0.350 61.930 62.300 -0.032 0.000 0.920 316 V CB 2.062 33.911 31.823 0.044 0.000 1.014 316 V HN 0.287 nan 8.190 nan 0.000 0.425 317 I N 6.130 126.608 120.570 -0.153 0.000 2.531 317 I HA 0.584 4.715 4.170 -0.064 0.000 0.283 317 I C -0.867 175.189 176.117 -0.101 0.000 1.083 317 I CA -0.087 61.054 61.300 -0.265 0.000 1.071 317 I CB 1.644 39.324 38.000 -0.533 0.000 1.210 317 I HN 0.557 nan 8.210 nan 0.000 0.450 318 L N 3.876 125.106 121.223 0.012 0.000 2.309 318 L HA 1.194 5.496 4.340 -0.064 0.000 0.261 318 L C 0.262 177.183 176.870 0.085 0.000 1.021 318 L CA -0.660 54.216 54.840 0.060 0.000 0.823 318 L CB 1.364 43.482 42.059 0.099 0.000 1.366 318 L HN 0.681 nan 8.230 nan 0.000 0.423 319 G N -0.893 107.946 108.800 0.065 0.000 2.302 319 G HA2 0.179 4.101 3.960 -0.064 0.000 0.264 319 G HA3 0.179 4.101 3.960 -0.064 0.000 0.264 319 G C -1.242 173.694 174.900 0.060 0.000 1.335 319 G CA -0.434 44.711 45.100 0.075 0.000 0.982 319 G HN 0.778 nan 8.290 nan 0.000 0.473 320 S N 2.381 118.127 115.700 0.078 0.000 2.537 320 S HA 0.318 4.750 4.470 -0.064 0.000 0.286 320 S C -1.135 173.507 174.600 0.071 0.000 1.299 320 S CA 0.150 58.393 58.200 0.070 0.000 1.067 320 S CB 1.454 64.707 63.200 0.088 0.000 0.864 320 S HN 0.414 nan 8.310 nan 0.000 0.494 321 P HA -0.191 nan 4.420 nan 0.000 0.218 321 P C 0.629 177.966 177.300 0.061 0.000 1.154 321 P CA 1.334 64.462 63.100 0.045 0.000 0.872 321 P CB 0.120 31.840 31.700 0.033 0.000 0.790 322 D N -1.295 119.151 120.400 0.076 0.000 2.084 322 D HA -0.135 4.467 4.640 -0.064 0.000 0.196 322 D C 1.710 178.086 176.300 0.127 0.000 0.985 322 D CA 1.085 55.142 54.000 0.095 0.000 0.826 322 D CB -0.804 40.058 40.800 0.103 0.000 0.978 322 D HN 0.187 nan 8.370 nan 0.000 0.456 323 D N 0.046 120.545 120.400 0.164 0.000 2.117 323 D HA -0.103 4.498 4.640 -0.064 0.000 0.197 323 D C 2.223 178.602 176.300 0.131 0.000 0.987 323 D CA 0.717 54.849 54.000 0.220 0.000 0.829 323 D CB -0.070 40.903 40.800 0.287 0.000 0.961 323 D HN 0.110 nan 8.370 nan 0.000 0.460 324 V N 1.491 121.452 119.914 0.079 0.000 2.358 324 V HA -0.188 3.893 4.120 -0.064 0.000 0.246 324 V C 2.678 178.805 176.094 0.054 0.000 1.047 324 V CA 0.981 63.300 62.300 0.030 0.000 1.035 324 V CB -0.492 31.344 31.823 0.022 0.000 0.658 324 V HN 0.168 nan 8.190 nan 0.000 0.452 325 L N -0.107 121.151 121.223 0.058 0.000 2.201 325 L HA -0.180 4.122 4.340 -0.064 0.000 0.212 325 L C 2.585 179.487 176.870 0.053 0.000 1.105 325 L CA 1.630 56.499 54.840 0.049 0.000 0.775 325 L CB -0.445 41.642 42.059 0.046 0.000 0.913 325 L HN 0.438 nan 8.230 nan 0.000 0.440 326 E N 0.031 120.283 120.200 0.086 0.000 2.077 326 E HA -0.263 4.049 4.350 -0.064 0.000 0.193 326 E C 2.085 178.722 176.600 0.062 0.000 0.989 326 E CA 1.146 57.620 56.400 0.123 0.000 0.800 326 E CB -0.059 29.794 29.700 0.254 0.000 0.746 326 E HN 0.350 nan 8.360 nan 0.000 0.452 327 F N 1.328 121.115 119.950 -0.273 0.000 2.051 327 F HA -0.181 4.315 4.527 -0.052 0.000 0.296 327 F C 1.905 177.625 175.800 -0.133 0.000 1.122 327 F CA 1.491 59.220 58.000 -0.452 0.000 1.201 327 F CB -0.436 38.184 39.000 -0.632 0.000 0.978 327 F HN -0.002 nan 8.300 nan 0.000 0.472 328 L N 0.207 121.355 121.223 -0.126 0.000 2.189 328 L HA -0.268 4.034 4.340 -0.064 0.000 0.214 328 L C 2.482 179.306 176.870 -0.077 0.000 1.097 328 L CA 1.841 56.601 54.840 -0.133 0.000 0.764 328 L CB -0.693 41.349 42.059 -0.027 0.000 0.900 328 L HN 0.240 nan 8.230 nan 0.000 0.436 329 K N -0.063 120.305 120.400 -0.052 0.000 2.076 329 K HA -0.080 4.202 4.320 -0.064 0.000 0.204 329 K C 1.870 178.456 176.600 -0.023 0.000 1.051 329 K CA 0.821 57.099 56.287 -0.016 0.000 0.949 329 K CB 0.185 32.692 32.500 0.012 0.000 0.726 329 K HN 0.054 nan 8.250 nan 0.000 0.443 330 V N 0.853 120.738 119.914 -0.049 0.000 2.970 330 V HA -0.167 3.915 4.120 -0.064 0.000 0.260 330 V C 1.768 177.818 176.094 -0.073 0.000 1.100 330 V CA 1.214 63.504 62.300 -0.017 0.000 1.122 330 V CB -0.570 31.263 31.823 0.017 0.000 0.721 330 V HN 0.354 nan 8.190 nan 0.000 0.483 331 Y N 1.086 121.159 120.300 -0.379 0.000 2.286 331 Y HA -0.080 4.436 4.550 -0.056 0.000 0.293 331 Y C 2.475 178.287 175.900 -0.147 0.000 1.124 331 Y CA 1.537 59.393 58.100 -0.407 0.000 1.178 331 Y CB 0.226 38.288 38.460 -0.664 0.000 1.010 331 Y HN 0.308 nan 8.280 nan 0.000 0.536 332 E N 0.124 120.328 120.200 0.007 0.000 2.208 332 E HA -0.200 4.112 4.350 -0.064 0.000 0.193 332 E C 1.867 178.440 176.600 -0.044 0.000 0.988 332 E CA 0.876 57.274 56.400 -0.003 0.000 0.828 332 E CB -0.085 29.624 29.700 0.015 0.000 0.763 332 E HN 0.345 nan 8.360 nan 0.000 0.478 333 K N 0.647 121.030 120.400 -0.028 0.000 2.360 333 K HA -0.142 4.140 4.320 -0.064 0.000 0.201 333 K C 1.052 177.514 176.600 -0.230 0.000 1.046 333 K CA 1.091 57.323 56.287 -0.091 0.000 0.945 333 K CB 0.116 32.581 32.500 -0.058 0.000 0.750 333 K HN 0.274 nan 8.250 nan 0.000 0.464 334 H N -0.906 118.048 119.070 -0.192 0.000 2.784 334 H HA 0.237 4.757 4.556 -0.060 0.000 0.273 334 H C -0.007 175.186 175.328 -0.225 0.000 1.112 334 H CA -0.344 55.580 56.048 -0.207 0.000 1.162 334 H CB 1.004 30.614 29.762 -0.254 0.000 1.586 334 H HN 0.031 nan 8.280 nan 0.000 0.548 335 S N -0.035 115.593 115.700 -0.119 0.000 2.795 335 S HA 0.853 5.285 4.470 -0.064 0.000 0.308 335 S C -0.120 174.443 174.600 -0.061 0.000 1.098 335 S CA -0.146 57.991 58.200 -0.107 0.000 0.934 335 S CB 2.328 65.460 63.200 -0.112 0.000 1.300 335 S HN 0.467 nan 8.310 nan 0.000 0.566 336 A N 0.000 122.798 122.820 -0.036 0.000 2.254 336 A HA 0.000 4.282 4.320 -0.064 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486