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_E DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN 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 0.000 176.321 176.300 0.035 0.000 2.045 9 D CA 0.000 54.016 54.000 0.026 0.000 0.868 9 D CB 0.000 40.819 40.800 0.031 0.000 0.688 10 V N 3.358 123.293 119.914 0.036 0.000 2.655 10 V HA 0.460 4.580 4.120 0.000 0.000 0.300 10 V C -0.354 175.783 176.094 0.072 0.000 1.044 10 V CA 0.307 62.634 62.300 0.044 0.000 1.095 10 V CB 0.980 32.826 31.823 0.038 0.000 0.952 10 V HN 0.566 nan 8.190 nan 0.000 0.485 11 N N 2.492 121.247 118.700 0.091 0.000 2.242 11 N HA 0.573 5.313 4.740 0.000 0.000 0.292 11 N C -0.761 174.867 175.510 0.197 0.000 1.125 11 N CA -0.111 53.030 53.050 0.152 0.000 0.783 11 N CB 2.596 41.205 38.487 0.203 0.000 1.558 11 N HN 0.869 nan 8.380 nan 0.000 0.472 12 T N -0.765 113.926 114.554 0.229 0.000 2.942 12 T HA 0.338 4.688 4.350 0.000 0.000 0.289 12 T C 1.295 176.147 174.700 0.254 0.000 1.044 12 T CA -0.663 61.582 62.100 0.242 0.000 1.023 12 T CB 1.312 70.266 68.868 0.143 0.000 1.123 12 T HN 0.218 nan 8.240 nan 0.000 0.512 13 L N 1.417 122.663 121.223 0.038 0.000 1.989 13 L HA -0.014 4.326 4.340 0.000 0.000 0.211 13 L C 2.583 179.375 176.870 -0.130 0.000 1.071 13 L CA 2.326 56.874 54.840 -0.487 0.000 0.749 13 L CB -1.608 39.969 42.059 -0.803 0.000 0.890 13 L HN 0.968 nan 8.230 nan 0.000 0.431 14 T N -0.312 114.212 114.554 -0.050 0.000 2.746 14 T HA -0.200 4.150 4.350 0.000 0.000 0.267 14 T C 2.037 176.752 174.700 0.026 0.000 1.039 14 T CA 1.587 63.673 62.100 -0.023 0.000 1.142 14 T CB -0.230 68.632 68.868 -0.009 0.000 0.866 14 T HN 0.339 nan 8.240 nan 0.000 0.444 15 R N -0.250 120.294 120.500 0.072 0.000 2.092 15 R HA -0.059 4.281 4.340 0.000 0.000 0.231 15 R C 2.265 178.638 176.300 0.122 0.000 1.119 15 R CA 1.226 57.377 56.100 0.085 0.000 0.970 15 R CB -0.469 29.890 30.300 0.098 0.000 0.864 15 R HN 0.435 nan 8.270 nan 0.000 0.440 16 F N 0.884 120.866 119.950 0.054 0.000 2.134 16 F HA -0.193 4.334 4.527 0.000 0.000 0.299 16 F C 1.864 177.689 175.800 0.042 0.000 1.097 16 F CA 1.458 59.514 58.000 0.093 0.000 1.264 16 F CB -0.223 38.923 39.000 0.243 0.000 1.001 16 F HN -0.202 nan 8.300 nan 0.000 0.479 17 V N 0.774 120.711 119.914 0.039 0.000 2.307 17 V HA -0.327 3.793 4.120 0.000 0.000 0.245 17 V C 2.430 178.456 176.094 -0.114 0.000 1.045 17 V CA 2.159 64.411 62.300 -0.080 0.000 1.024 17 V CB -0.660 31.145 31.823 -0.031 0.000 0.651 17 V HN 0.375 nan 8.190 nan 0.000 0.449 18 M N -0.358 119.204 119.600 -0.064 0.000 2.080 18 M HA -0.261 4.219 4.480 0.000 0.000 0.260 18 M C 2.226 178.480 176.300 -0.077 0.000 1.068 18 M CA 2.075 57.343 55.300 -0.054 0.000 1.109 18 M CB -0.593 31.992 32.600 -0.024 0.000 1.342 18 M HN 0.368 nan 8.290 nan 0.000 0.405 19 E N -0.122 120.019 120.200 -0.100 0.000 2.077 19 E HA -0.181 4.169 4.350 0.000 0.000 0.193 19 E C 2.050 178.547 176.600 -0.171 0.000 0.989 19 E CA 0.975 57.304 56.400 -0.119 0.000 0.800 19 E CB 0.003 29.639 29.700 -0.107 0.000 0.746 19 E HN 0.399 nan 8.360 nan 0.000 0.452 20 E N -0.166 119.865 120.200 -0.281 0.000 2.152 20 E HA -0.084 4.266 4.350 0.000 0.000 0.192 20 E C 2.182 178.698 176.600 -0.139 0.000 0.983 20 E CA 0.954 57.197 56.400 -0.262 0.000 0.818 20 E CB -0.337 29.123 29.700 -0.400 0.000 0.758 20 E HN 0.344 nan 8.360 nan 0.000 0.467 21 G N 1.521 110.254 108.800 -0.113 0.000 2.408 21 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 21 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 21 G C 1.655 176.529 174.900 -0.043 0.000 1.150 21 G CA 0.507 45.571 45.100 -0.060 0.000 0.776 21 G HN 0.153 nan 8.290 nan 0.000 0.542 22 R N 0.749 121.218 120.500 -0.051 0.000 2.083 22 R HA -0.082 4.258 4.340 0.000 0.000 0.237 22 R C 2.415 178.695 176.300 -0.033 0.000 1.137 22 R CA 1.725 57.803 56.100 -0.037 0.000 0.951 22 R CB -0.373 29.904 30.300 -0.038 0.000 0.851 22 R HN 0.275 nan 8.270 nan 0.000 0.434 23 K N -0.129 120.243 120.400 -0.046 0.000 2.009 23 K HA -0.114 4.206 4.320 0.000 0.000 0.210 23 K C 2.036 178.621 176.600 -0.025 0.000 1.049 23 K CA 1.644 57.908 56.287 -0.037 0.000 0.929 23 K CB -0.235 32.234 32.500 -0.051 0.000 0.714 23 K HN 0.256 nan 8.250 nan 0.000 0.440 24 A N 0.898 123.702 122.820 -0.026 0.000 2.178 24 A HA -0.110 4.210 4.320 0.000 0.000 0.218 24 A C 0.412 177.995 177.584 -0.002 0.000 1.157 24 A CA 0.814 52.846 52.037 -0.010 0.000 0.689 24 A CB -0.388 18.609 19.000 -0.006 0.000 0.787 24 A HN 0.399 nan 8.150 nan 0.000 0.465 25 R N -1.621 118.875 120.500 -0.007 0.000 3.422 25 R HA -0.166 4.174 4.340 0.000 0.000 0.267 25 R C 0.706 177.010 176.300 0.006 0.000 1.074 25 R CA 0.150 56.249 56.100 -0.002 0.000 0.718 25 R CB -2.347 27.953 30.300 -0.001 0.000 1.157 25 R HN 0.651 nan 8.270 nan 0.000 0.440 26 G N -0.505 108.301 108.800 0.011 0.000 2.588 26 G HA2 0.234 4.194 3.960 0.000 0.000 0.281 26 G HA3 0.234 4.194 3.960 0.000 0.000 0.281 26 G C 1.122 176.036 174.900 0.023 0.000 1.236 26 G CA 0.111 45.226 45.100 0.025 0.000 0.969 26 G HN 0.255 nan 8.290 nan 0.000 0.504 27 T N -3.579 110.995 114.554 0.033 0.000 3.148 27 T HA 0.323 4.673 4.350 0.000 0.000 0.253 27 T C 1.756 176.474 174.700 0.029 0.000 1.134 27 T CA 1.016 63.131 62.100 0.026 0.000 1.051 27 T CB 0.097 68.979 68.868 0.025 0.000 0.959 27 T HN 2.085 nan 8.240 nan 0.000 0.525 28 G N 1.074 109.896 108.800 0.037 0.000 2.176 28 G HA2 -0.289 3.672 3.960 0.000 0.000 0.232 28 G HA3 -0.289 3.672 3.960 0.000 0.000 0.232 28 G C 0.586 175.521 174.900 0.058 0.000 0.986 28 G CA 0.447 45.566 45.100 0.032 0.000 0.643 28 G HN 0.549 nan 8.290 nan 0.000 0.522 29 E N -0.570 119.694 120.200 0.107 0.000 2.072 29 E HA 0.067 4.417 4.350 0.000 0.000 0.190 29 E C 2.454 179.173 176.600 0.198 0.000 0.982 29 E CA 1.276 57.781 56.400 0.174 0.000 0.803 29 E CB -0.090 29.738 29.700 0.213 0.000 0.755 29 E HN 0.467 nan 8.360 nan 0.000 0.453 30 L N 0.524 121.842 121.223 0.157 0.000 2.093 30 L HA -0.113 4.227 4.340 0.000 0.000 0.208 30 L C 2.175 178.982 176.870 -0.105 0.000 1.085 30 L CA 1.810 56.577 54.840 -0.122 0.000 0.755 30 L CB -0.687 41.240 42.059 -0.220 0.000 0.904 30 L HN 0.091 nan 8.230 nan 0.000 0.435 31 T N -0.597 113.929 114.554 -0.047 0.000 2.684 31 T HA -0.246 4.104 4.350 0.000 0.000 0.267 31 T C 1.813 176.483 174.700 -0.050 0.000 1.036 31 T CA 1.838 63.906 62.100 -0.053 0.000 1.148 31 T CB -0.217 68.632 68.868 -0.032 0.000 0.863 31 T HN 0.474 nan 8.240 nan 0.000 0.436 32 Q N 0.172 119.965 119.800 -0.012 0.000 2.096 32 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 32 Q C 2.465 178.446 176.000 -0.032 0.000 0.982 32 Q CA 1.185 56.988 55.803 0.000 0.000 0.850 32 Q CB -0.422 28.347 28.738 0.051 0.000 0.901 32 Q HN 0.406 nan 8.270 nan 0.000 0.422 33 L N 0.244 121.439 121.223 -0.047 0.000 2.056 33 L HA -0.120 4.220 4.340 0.000 0.000 0.207 33 L C 1.906 178.669 176.870 -0.179 0.000 1.078 33 L CA 1.638 56.419 54.840 -0.099 0.000 0.749 33 L CB -0.899 41.100 42.059 -0.099 0.000 0.901 33 L HN 0.146 nan 8.230 nan 0.000 0.433 34 L N 0.102 121.208 121.223 -0.196 0.000 2.056 34 L HA -0.192 4.148 4.340 0.000 0.000 0.207 34 L C 2.474 179.208 176.870 -0.227 0.000 1.078 34 L CA 1.712 56.401 54.840 -0.252 0.000 0.749 34 L CB -0.741 41.187 42.059 -0.220 0.000 0.901 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 N N -0.491 118.119 118.700 -0.150 0.000 2.166 35 N HA -0.179 4.561 4.740 0.000 0.000 0.186 35 N C 1.864 177.312 175.510 -0.105 0.000 1.019 35 N CA 1.554 54.538 53.050 -0.110 0.000 0.856 35 N CB 0.070 38.520 38.487 -0.063 0.000 0.993 35 N HN 0.091 nan 8.380 nan 0.000 0.426 36 S N -0.114 115.519 115.700 -0.111 0.000 2.368 36 S HA -0.086 4.384 4.470 0.000 0.000 0.225 36 S C 1.646 176.148 174.600 -0.164 0.000 1.030 36 S CA 0.772 58.904 58.200 -0.114 0.000 0.999 36 S CB -0.437 62.700 63.200 -0.106 0.000 0.844 36 S HN 0.340 nan 8.310 nan 0.000 0.459 37 L N 1.631 122.709 121.223 -0.243 0.000 2.017 37 L HA -0.075 4.265 4.340 0.000 0.000 0.208 37 L C 2.576 179.284 176.870 -0.269 0.000 1.073 37 L CA 1.686 56.323 54.840 -0.338 0.000 0.745 37 L CB -1.223 40.513 42.059 -0.538 0.000 0.894 37 L HN 0.542 nan 8.230 nan 0.000 0.432 38 C N -1.160 117.993 119.300 -0.244 0.000 2.413 38 C HA -0.190 4.271 4.460 0.000 0.000 0.276 38 C C 2.660 177.677 174.990 0.044 0.000 1.248 38 C CA 1.652 60.587 59.018 -0.139 0.000 1.742 38 C CB -1.196 26.448 27.740 -0.160 0.000 2.017 38 C HN 0.646 nan 8.230 nan 0.000 0.481 39 T N 1.214 115.762 114.554 -0.009 0.000 2.708 39 T HA -0.067 4.283 4.350 0.000 0.000 0.266 39 T C 2.248 176.947 174.700 -0.001 0.000 1.037 39 T CA 1.975 64.080 62.100 0.007 0.000 1.146 39 T CB -0.702 68.153 68.868 -0.020 0.000 0.865 39 T HN 0.760 nan 8.240 nan 0.000 0.435 40 A N 0.838 123.630 122.820 -0.047 0.000 1.948 40 A HA -0.089 4.231 4.320 0.000 0.000 0.220 40 A C 2.558 180.147 177.584 0.008 0.000 1.177 40 A CA 1.479 53.486 52.037 -0.050 0.000 0.636 40 A CB -1.008 17.921 19.000 -0.119 0.000 0.815 40 A HN 0.377 nan 8.150 nan 0.000 0.449 41 V N -0.118 119.829 119.914 0.056 0.000 2.548 41 V HA -0.211 3.909 4.120 0.000 0.000 0.249 41 V C 2.386 178.637 176.094 0.262 0.000 1.055 41 V CA 2.149 64.571 62.300 0.203 0.000 1.065 41 V CB -0.535 31.403 31.823 0.191 0.000 0.681 41 V HN 0.553 nan 8.190 nan 0.000 0.462 42 K N 0.414 120.936 120.400 0.202 0.000 2.057 42 K HA -0.071 4.249 4.320 0.000 0.000 0.206 42 K C 2.329 178.940 176.600 0.019 0.000 1.050 42 K CA 1.360 57.704 56.287 0.095 0.000 0.935 42 K CB -0.379 32.146 32.500 0.041 0.000 0.715 42 K HN 0.451 nan 8.250 nan 0.000 0.439 43 A N 1.716 124.541 122.820 0.007 0.000 1.908 43 A HA -0.162 4.159 4.320 0.000 0.000 0.218 43 A C 2.141 179.688 177.584 -0.061 0.000 1.181 43 A CA 1.361 53.382 52.037 -0.027 0.000 0.627 43 A CB -0.599 18.386 19.000 -0.026 0.000 0.818 43 A HN 0.166 nan 8.150 nan 0.000 0.445 44 I N -1.072 119.455 120.570 -0.071 0.000 2.202 44 I HA -0.195 3.975 4.170 0.000 0.000 0.242 44 I C 2.812 178.703 176.117 -0.378 0.000 1.091 44 I CA 1.405 62.593 61.300 -0.186 0.000 1.368 44 I CB -0.399 37.516 38.000 -0.140 0.000 1.058 44 I HN 0.397 nan 8.210 nan 0.000 0.410 45 S N 0.147 115.641 115.700 -0.344 0.000 2.374 45 S HA -0.272 4.198 4.470 0.000 0.000 0.227 45 S C 2.286 176.785 174.600 -0.169 0.000 1.037 45 S CA 2.248 60.266 58.200 -0.303 0.000 1.024 45 S CB -0.368 62.879 63.200 0.079 0.000 0.861 45 S HN 0.497 nan 8.310 nan 0.000 0.456 46 S N 0.463 116.100 115.700 -0.104 0.000 2.368 46 S HA 0.042 4.512 4.470 0.000 0.000 0.224 46 S C 2.036 176.593 174.600 -0.071 0.000 1.029 46 S CA 1.362 59.521 58.200 -0.069 0.000 0.988 46 S CB -0.678 62.493 63.200 -0.048 0.000 0.838 46 S HN 0.674 nan 8.310 nan 0.000 0.462 47 A N 0.652 123.416 122.820 -0.093 0.000 1.968 47 A HA 0.091 4.411 4.320 0.000 0.000 0.217 47 A C 2.307 179.839 177.584 -0.087 0.000 1.169 47 A CA 1.454 53.446 52.037 -0.075 0.000 0.638 47 A CB -0.824 18.133 19.000 -0.072 0.000 0.812 47 A HN 0.456 nan 8.150 nan 0.000 0.446 48 V N -0.206 119.614 119.914 -0.157 0.000 2.358 48 V HA -0.186 3.934 4.120 0.000 0.000 0.246 48 V C 2.487 178.540 176.094 -0.069 0.000 1.047 48 V CA 2.090 64.302 62.300 -0.147 0.000 1.035 48 V CB -0.705 30.934 31.823 -0.307 0.000 0.658 48 V HN 0.439 nan 8.190 nan 0.000 0.452 49 R N 0.095 120.557 120.500 -0.062 0.000 2.307 49 R HA 0.086 4.426 4.340 0.000 0.000 0.199 49 R C 0.650 176.941 176.300 -0.015 0.000 1.000 49 R CA 0.128 56.214 56.100 -0.024 0.000 1.023 49 R CB -0.189 30.101 30.300 -0.017 0.000 0.908 49 R HN 0.279 nan 8.270 nan 0.000 0.473 50 K N -1.515 118.876 120.400 -0.016 0.000 3.263 50 K HA -0.134 4.186 4.320 0.000 0.000 0.277 50 K C -0.713 175.897 176.600 0.015 0.000 1.207 50 K CA 0.830 57.120 56.287 0.006 0.000 0.818 50 K CB -2.422 30.085 32.500 0.013 0.000 1.313 50 K HN 0.315 nan 8.250 nan 0.000 0.512 51 A N 0.293 123.117 122.820 0.006 0.000 2.522 51 A HA 0.462 4.782 4.320 0.000 0.000 0.256 51 A C 1.546 179.155 177.584 0.042 0.000 1.086 51 A CA 1.327 53.374 52.037 0.016 0.000 0.763 51 A CB -0.031 18.969 19.000 0.000 0.000 1.024 51 A HN 1.236 nan 8.150 nan 0.000 0.502 52 G N 2.009 110.857 108.800 0.080 0.000 2.157 52 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 52 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 52 G C 0.873 175.876 174.900 0.173 0.000 0.979 52 G CA 0.363 45.557 45.100 0.156 0.000 0.650 52 G HN 1.060 nan 8.290 nan 0.000 0.529 53 I N 0.551 121.195 120.570 0.124 0.000 2.423 53 I HA -0.072 4.098 4.170 0.000 0.000 0.254 53 I C 2.838 179.083 176.117 0.213 0.000 1.151 53 I CA 1.961 63.359 61.300 0.164 0.000 1.421 53 I CB -0.234 37.843 38.000 0.127 0.000 1.079 53 I HN 0.413 nan 8.210 nan 0.000 0.431 54 A N 0.156 123.043 122.820 0.111 0.000 1.948 54 A HA -0.287 4.033 4.320 0.000 0.000 0.220 54 A C 2.091 179.666 177.584 -0.015 0.000 1.177 54 A CA 1.814 53.866 52.037 0.025 0.000 0.636 54 A CB -1.010 17.936 19.000 -0.091 0.000 0.815 54 A HN 0.578 nan 8.150 nan 0.000 0.449 55 H N -1.550 117.565 119.070 0.074 0.000 2.423 55 H HA -0.028 4.528 4.556 0.000 0.000 0.297 55 H C 2.052 177.398 175.328 0.029 0.000 1.075 55 H CA 1.496 57.570 56.048 0.044 0.000 1.342 55 H CB -0.149 29.627 29.762 0.023 0.000 1.395 55 H HN 0.435 nan 8.280 nan 0.000 0.530 56 L N 0.178 121.490 121.223 0.148 0.000 2.131 56 L HA -0.183 4.157 4.340 0.000 0.000 0.210 56 L C 1.314 178.084 176.870 -0.166 0.000 1.092 56 L CA 1.325 56.159 54.840 -0.010 0.000 0.759 56 L CB -0.213 41.835 42.059 -0.018 0.000 0.903 56 L HN 0.129 nan 8.230 nan 0.000 0.435 57 Y N -0.664 119.639 120.300 0.004 0.000 2.468 57 Y HA 0.360 4.910 4.550 0.000 0.000 0.268 57 Y C 1.557 177.444 175.900 -0.022 0.000 1.177 57 Y CA 0.246 58.340 58.100 -0.011 0.000 1.265 57 Y CB 0.224 38.674 38.460 -0.016 0.000 1.103 57 Y HN 0.174 nan 8.280 nan 0.000 0.522 58 G N 0.580 109.410 108.800 0.050 0.000 2.142 58 G HA2 -0.306 3.655 3.960 0.000 0.000 0.225 58 G HA3 -0.306 3.655 3.960 0.000 0.000 0.225 58 G C 1.108 176.004 174.900 -0.007 0.000 1.015 58 G CA 0.384 45.494 45.100 0.016 0.000 0.716 58 G HN 0.531 nan 8.290 nan 0.000 0.508 59 I N -0.344 120.192 120.570 -0.058 0.000 2.248 59 I HA -0.049 4.121 4.170 0.000 0.000 0.248 59 I C 2.286 178.352 176.117 -0.085 0.000 1.107 59 I CA 2.455 63.688 61.300 -0.111 0.000 1.373 59 I CB 0.041 37.896 38.000 -0.243 0.000 1.055 59 I HN 0.499 nan 8.210 nan 0.000 0.418 60 A N -0.128 122.656 122.820 -0.060 0.000 2.503 60 A HA 0.464 4.784 4.320 0.000 0.000 0.263 60 A C 0.900 178.498 177.584 0.024 0.000 1.258 60 A CA 0.229 52.270 52.037 0.008 0.000 0.936 60 A CB -0.447 18.597 19.000 0.073 0.000 1.070 60 A HN 0.426 nan 8.150 nan 0.000 0.522 71 K N 1.902 122.297 120.400 -0.008 0.000 2.489 71 K HA 0.178 4.498 4.320 0.000 0.000 0.278 71 K C 0.238 176.838 176.600 -0.000 0.000 1.000 71 K CA 0.132 56.417 56.287 -0.004 0.000 1.012 71 K CB 0.441 32.939 32.500 -0.003 0.000 0.903 71 K HN 0.090 nan 8.250 nan 0.000 0.485 72 K N 2.034 122.436 120.400 0.003 0.000 2.494 72 K HA -0.086 4.235 4.320 0.000 0.000 0.273 72 K C 1.215 177.819 176.600 0.008 0.000 0.970 72 K CA 0.332 56.624 56.287 0.008 0.000 0.963 72 K CB 0.252 32.758 32.500 0.011 0.000 0.913 72 K HN 0.471 nan 8.250 nan 0.000 0.502 73 L N 1.606 122.834 121.223 0.009 0.000 2.141 73 L HA -0.213 4.127 4.340 0.000 0.000 0.209 73 L C 1.404 178.280 176.870 0.011 0.000 1.094 73 L CA 1.404 56.245 54.840 0.002 0.000 0.763 73 L CB -0.404 41.653 42.059 -0.004 0.000 0.908 73 L HN 0.794 nan 8.230 nan 0.000 0.437 74 D N -0.889 119.524 120.400 0.022 0.000 2.183 74 D HA -0.134 4.507 4.640 0.000 0.000 0.203 74 D C 2.037 178.357 176.300 0.034 0.000 0.969 74 D CA 0.795 54.815 54.000 0.034 0.000 0.842 74 D CB -0.604 40.216 40.800 0.034 0.000 0.957 74 D HN 0.110 nan 8.370 nan 0.000 0.484 75 V N 0.579 120.506 119.914 0.022 0.000 2.307 75 V HA -0.174 3.946 4.120 0.000 0.000 0.245 75 V C 2.569 178.678 176.094 0.024 0.000 1.045 75 V CA 1.429 63.742 62.300 0.021 0.000 1.024 75 V CB -0.637 31.193 31.823 0.012 0.000 0.651 75 V HN 0.185 nan 8.190 nan 0.000 0.449 76 L N 0.105 121.336 121.223 0.014 0.000 2.046 76 L HA -0.132 4.208 4.340 0.000 0.000 0.208 76 L C 2.481 179.358 176.870 0.012 0.000 1.077 76 L CA 2.192 57.036 54.840 0.006 0.000 0.747 76 L CB -0.602 41.453 42.059 -0.006 0.000 0.896 76 L HN 0.275 nan 8.230 nan 0.000 0.432 77 S N -0.137 115.576 115.700 0.022 0.000 2.368 77 S HA -0.216 4.254 4.470 0.000 0.000 0.225 77 S C 1.788 176.436 174.600 0.080 0.000 1.030 77 S CA 1.555 59.779 58.200 0.040 0.000 0.999 77 S CB -0.712 62.524 63.200 0.061 0.000 0.844 77 S HN 0.665 nan 8.310 nan 0.000 0.459 78 N N 1.523 120.287 118.700 0.108 0.000 2.084 78 N HA -0.145 4.595 4.740 0.000 0.000 0.190 78 N C 1.091 176.677 175.510 0.126 0.000 1.030 78 N CA 1.761 54.917 53.050 0.176 0.000 0.849 78 N CB -0.263 38.296 38.487 0.120 0.000 1.012 78 N HN 0.157 nan 8.380 nan 0.000 0.423 79 D N -0.027 120.411 120.400 0.063 0.000 2.117 79 D HA -0.110 4.530 4.640 0.000 0.000 0.197 79 D C 2.002 178.304 176.300 0.004 0.000 0.987 79 D CA 0.676 54.696 54.000 0.033 0.000 0.829 79 D CB -0.335 40.474 40.800 0.016 0.000 0.961 79 D HN 0.326 nan 8.370 nan 0.000 0.460 80 L N 0.191 121.410 121.223 -0.007 0.000 1.970 80 L HA -0.186 4.154 4.340 0.000 0.000 0.212 80 L C 2.543 179.365 176.870 -0.080 0.000 1.071 80 L CA 0.896 55.714 54.840 -0.037 0.000 0.751 80 L CB -0.602 41.438 42.059 -0.033 0.000 0.889 80 L HN -0.032 nan 8.230 nan 0.000 0.432 81 V N -0.723 119.121 119.914 -0.116 0.000 2.255 81 V HA -0.339 3.781 4.120 0.000 0.000 0.247 81 V C 2.621 178.570 176.094 -0.242 0.000 1.051 81 V CA 1.705 63.830 62.300 -0.293 0.000 1.018 81 V CB -0.521 30.941 31.823 -0.601 0.000 0.641 81 V HN 0.362 nan 8.190 nan 0.000 0.445 82 M N 0.321 119.881 119.600 -0.065 0.000 2.082 82 M HA -0.222 4.258 4.480 0.000 0.000 0.258 82 M C 2.172 178.449 176.300 -0.038 0.000 1.071 82 M CA 2.343 57.656 55.300 0.021 0.000 1.103 82 M CB -1.821 30.841 32.600 0.104 0.000 1.307 82 M HN 0.531 nan 8.290 nan 0.000 0.409 83 N N -0.055 118.619 118.700 -0.043 0.000 2.084 83 N HA -0.120 4.620 4.740 0.000 0.000 0.190 83 N C 1.549 177.007 175.510 -0.086 0.000 1.030 83 N CA 1.428 54.444 53.050 -0.057 0.000 0.849 83 N CB 0.005 38.465 38.487 -0.044 0.000 1.012 83 N HN 0.102 nan 8.380 nan 0.000 0.423 84 M N 0.087 119.629 119.600 -0.097 0.000 2.159 84 M HA -0.065 4.415 4.480 0.000 0.000 0.263 84 M C 1.978 178.200 176.300 -0.130 0.000 1.063 84 M CA 1.078 56.312 55.300 -0.110 0.000 1.110 84 M CB -1.066 31.464 32.600 -0.117 0.000 1.374 84 M HN 0.269 nan 8.290 nan 0.000 0.411 85 L N -0.693 120.441 121.223 -0.148 0.000 2.072 85 L HA -0.192 4.148 4.340 0.000 0.000 0.205 85 L C 2.477 179.279 176.870 -0.113 0.000 1.079 85 L CA 0.978 55.737 54.840 -0.134 0.000 0.752 85 L CB -0.494 41.475 42.059 -0.150 0.000 0.906 85 L HN 0.282 nan 8.230 nan 0.000 0.436 86 K N 0.306 120.639 120.400 -0.111 0.000 1.991 86 K HA -0.174 4.146 4.320 0.000 0.000 0.212 86 K C 2.048 178.485 176.600 -0.272 0.000 1.049 86 K CA 1.958 58.159 56.287 -0.143 0.000 0.932 86 K CB -0.310 32.125 32.500 -0.109 0.000 0.717 86 K HN 0.316 nan 8.250 nan 0.000 0.441 87 S N 0.587 116.132 115.700 -0.260 0.000 2.603 87 S HA -0.058 4.412 4.470 0.000 0.000 0.229 87 S C 1.670 176.062 174.600 -0.346 0.000 0.972 87 S CA 0.950 58.930 58.200 -0.367 0.000 0.935 87 S CB -0.264 62.826 63.200 -0.185 0.000 0.769 87 S HN 0.288 nan 8.310 nan 0.000 0.536 88 S N 0.736 116.299 115.700 -0.229 0.000 2.527 88 S HA 0.132 4.602 4.470 0.000 0.000 0.222 88 S C 0.636 175.289 174.600 0.089 0.000 0.985 88 S CA -0.217 57.951 58.200 -0.053 0.000 0.921 88 S CB -1.239 61.936 63.200 -0.042 0.000 0.772 88 S HN 0.529 nan 8.310 nan 0.000 0.529 89 F N 0.167 120.121 119.950 0.007 0.000 3.100 89 F HA -0.283 4.244 4.527 0.000 0.000 0.283 89 F C 1.214 177.030 175.800 0.027 0.000 0.900 89 F CA 0.432 58.440 58.000 0.012 0.000 1.010 89 F CB -1.742 37.261 39.000 0.005 0.000 1.029 89 F HN 0.459 nan 8.300 nan 0.000 0.637 90 A N -1.524 121.376 122.820 0.132 0.000 2.474 90 A HA 0.410 4.730 4.320 0.000 0.000 0.221 90 A C 0.852 178.543 177.584 0.177 0.000 1.298 90 A CA 0.702 52.841 52.037 0.169 0.000 1.008 90 A CB 0.358 19.467 19.000 0.182 0.000 1.217 90 A HN 0.381 nan 8.150 nan 0.000 0.553 91 T N -3.507 111.107 114.554 0.100 0.000 2.924 91 T HA 0.477 4.827 4.350 0.000 0.000 0.291 91 T C 0.640 175.375 174.700 0.058 0.000 1.045 91 T CA -0.038 62.124 62.100 0.103 0.000 1.015 91 T CB 1.470 70.387 68.868 0.082 0.000 1.103 91 T HN 0.745 nan 8.240 nan 0.000 0.496 92 C N 0.368 119.707 119.300 0.065 0.000 3.276 92 C HA 0.653 5.113 4.460 0.000 0.000 0.512 92 C C 0.015 175.036 174.990 0.051 0.000 1.376 92 C CA -0.341 58.703 59.018 0.042 0.000 2.319 92 C CB -0.569 27.186 27.740 0.025 0.000 3.330 92 C HN 0.662 nan 8.230 nan 0.000 0.596 93 V N 2.286 122.246 119.914 0.078 0.000 2.638 93 V HA 0.565 4.685 4.120 0.000 0.000 0.306 93 V C -0.959 175.209 176.094 0.123 0.000 1.052 93 V CA -0.173 62.176 62.300 0.083 0.000 0.885 93 V CB 1.791 33.655 31.823 0.067 0.000 0.999 93 V HN 0.395 nan 8.190 nan 0.000 0.424 94 L N 5.188 126.486 121.223 0.126 0.000 2.372 94 L HA 0.684 5.024 4.340 0.000 0.000 0.274 94 L C -0.887 176.052 176.870 0.115 0.000 0.988 94 L CA -0.691 54.265 54.840 0.193 0.000 0.833 94 L CB 2.079 44.279 42.059 0.236 0.000 1.236 94 L HN 0.356 nan 8.230 nan 0.000 0.410 95 V N 2.002 121.955 119.914 0.064 0.000 2.409 95 V HA 0.532 4.652 4.120 0.000 0.000 0.291 95 V C -0.161 175.650 176.094 -0.472 0.000 1.020 95 V CA -0.306 61.941 62.300 -0.089 0.000 0.848 95 V CB 1.806 33.640 31.823 0.019 0.000 0.990 95 V HN 0.776 nan 8.190 nan 0.000 0.430 96 S N 2.658 117.987 115.700 -0.617 0.000 2.536 96 S HA 0.388 4.858 4.470 0.000 0.000 0.287 96 S C 0.741 174.913 174.600 -0.714 0.000 1.101 96 S CA -0.499 57.070 58.200 -1.051 0.000 0.950 96 S CB 1.974 64.614 63.200 -0.934 0.000 1.056 96 S HN 0.766 nan 8.310 nan 0.000 0.481 97 E N 2.219 121.832 120.200 -0.979 0.000 2.130 97 E HA -0.162 4.188 4.350 0.000 0.000 0.196 97 E C 1.204 177.659 176.600 -0.241 0.000 0.998 97 E CA 1.621 57.690 56.400 -0.550 0.000 0.806 97 E CB 0.113 29.583 29.700 -0.384 0.000 0.738 97 E HN 0.686 nan 8.360 nan 0.000 0.459 98 E N 0.852 120.916 120.200 -0.227 0.000 2.021 98 E HA -0.044 4.306 4.350 0.000 0.000 0.189 98 E C 0.620 177.173 176.600 -0.079 0.000 0.980 98 E CA 0.334 56.669 56.400 -0.109 0.000 0.803 98 E CB -0.462 29.205 29.700 -0.054 0.000 0.766 98 E HN 0.280 nan 8.360 nan 0.000 0.449 99 D N 0.844 121.197 120.400 -0.078 0.000 2.378 99 D HA -0.061 4.579 4.640 0.000 0.000 0.238 99 D C 1.174 177.491 176.300 0.029 0.000 1.180 99 D CA 0.203 54.195 54.000 -0.012 0.000 0.895 99 D CB 1.029 41.831 40.800 0.003 0.000 1.192 99 D HN -0.123 nan 8.370 nan 0.000 0.438 100 K N 0.956 121.409 120.400 0.088 0.000 2.116 100 K HA -0.037 4.283 4.320 0.000 0.000 0.203 100 K C 0.843 177.526 176.600 0.138 0.000 1.052 100 K CA 1.484 57.840 56.287 0.115 0.000 0.952 100 K CB 0.074 32.669 32.500 0.159 0.000 0.729 100 K HN 0.453 nan 8.250 nan 0.000 0.446 101 H N -1.593 117.532 119.070 0.093 0.000 3.513 101 H HA 0.575 5.131 4.556 0.000 0.000 0.278 101 H C -0.844 174.487 175.328 0.006 0.000 1.683 101 H CA -0.416 55.665 56.048 0.055 0.000 1.552 101 H CB 0.915 30.697 29.762 0.033 0.000 1.474 101 H HN 0.077 nan 8.280 nan 0.000 0.870 102 A N 1.194 124.122 122.820 0.180 0.000 2.328 102 A HA 0.338 4.658 4.320 0.000 0.000 0.284 102 A C -0.358 177.291 177.584 0.109 0.000 1.160 102 A CA -0.266 51.831 52.037 0.100 0.000 0.818 102 A CB -0.402 18.643 19.000 0.075 0.000 1.087 102 A HN 0.297 nan 8.150 nan 0.000 0.504 103 I N 3.377 123.996 120.570 0.082 0.000 2.371 103 I HA 0.152 4.322 4.170 0.000 0.000 0.290 103 I C -0.101 176.046 176.117 0.050 0.000 1.028 103 I CA -0.269 61.068 61.300 0.062 0.000 1.345 103 I CB 0.957 38.997 38.000 0.067 0.000 1.407 103 I HN 0.383 nan 8.210 nan 0.000 0.501 104 I N 8.001 128.588 120.570 0.028 0.000 2.304 104 I HA 0.202 4.372 4.170 0.000 0.000 0.291 104 I C 0.069 176.194 176.117 0.012 0.000 1.018 104 I CA -0.623 60.689 61.300 0.021 0.000 1.260 104 I CB 0.923 38.928 38.000 0.008 0.000 1.390 104 I HN 0.069 nan 8.210 nan 0.000 0.475 105 V N 6.534 126.456 119.914 0.014 0.000 2.585 105 V HA -0.012 4.108 4.120 0.000 0.000 0.296 105 V C 0.930 177.021 176.094 -0.004 0.000 1.035 105 V CA -0.601 61.697 62.300 -0.003 0.000 1.084 105 V CB 0.478 32.296 31.823 -0.009 0.000 0.953 105 V HN 0.899 nan 8.190 nan 0.000 0.483 106 E N 6.970 127.162 120.200 -0.013 0.000 2.467 106 E HA -0.026 4.324 4.350 0.000 0.000 0.264 106 E C -1.932 174.675 176.600 0.011 0.000 1.020 106 E CA -0.757 55.641 56.400 -0.003 0.000 0.945 106 E CB 0.429 30.125 29.700 -0.007 0.000 0.942 106 E HN 0.406 nan 8.360 nan 0.000 0.449 107 P HA -0.213 nan 4.420 nan 0.000 0.216 107 P C 0.571 177.908 177.300 0.062 0.000 1.153 107 P CA 1.539 64.658 63.100 0.033 0.000 0.858 107 P CB 0.125 31.840 31.700 0.025 0.000 0.789 108 E N -0.453 119.793 120.200 0.076 0.000 2.204 108 E HA -0.163 4.187 4.350 0.000 0.000 0.195 108 E C 1.448 178.206 176.600 0.264 0.000 0.990 108 E CA 0.971 57.453 56.400 0.137 0.000 0.821 108 E CB -0.215 29.564 29.700 0.131 0.000 0.750 108 E HN 0.347 nan 8.360 nan 0.000 0.477 109 K N 0.077 120.562 120.400 0.141 0.000 2.358 109 K HA 0.141 4.461 4.320 0.000 0.000 0.197 109 K C 0.295 176.924 176.600 0.050 0.000 1.025 109 K CA -0.218 56.069 56.287 -0.000 0.000 1.104 109 K CB 0.569 32.914 32.500 -0.258 0.000 0.855 109 K HN -0.111 nan 8.250 nan 0.000 0.531 110 R N 0.544 121.100 120.500 0.094 0.000 2.543 110 R HA 0.176 4.516 4.340 0.000 0.000 0.277 110 R C 0.317 176.669 176.300 0.085 0.000 1.074 110 R CA 0.090 56.228 56.100 0.063 0.000 1.076 110 R CB 1.008 31.334 30.300 0.042 0.000 0.993 110 R HN 0.160 nan 8.270 nan 0.000 0.459 111 G N 0.459 109.291 108.800 0.053 0.000 3.086 111 G HA2 0.207 4.167 3.960 0.000 0.000 0.282 111 G HA3 0.207 4.167 3.960 0.000 0.000 0.282 111 G C -0.445 174.427 174.900 -0.046 0.000 1.343 111 G CA -0.725 44.394 45.100 0.031 0.000 0.895 111 G HN 0.577 nan 8.290 nan 0.000 0.557 112 K N -1.178 119.110 120.400 -0.187 0.000 2.444 112 K HA 0.255 4.575 4.320 0.000 0.000 0.193 112 K C -0.554 175.787 176.600 -0.431 0.000 1.024 112 K CA 0.314 56.381 56.287 -0.367 0.000 1.077 112 K CB 0.102 32.292 32.500 -0.516 0.000 0.833 112 K HN 0.310 nan 8.250 nan 0.000 0.517 113 Y N 0.554 120.882 120.300 0.048 0.000 2.457 113 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 113 Y C -0.056 175.893 175.900 0.081 0.000 1.119 113 Y CA -1.558 56.579 58.100 0.063 0.000 1.143 113 Y CB 1.727 40.214 38.460 0.044 0.000 1.230 113 Y HN -0.343 nan 8.280 nan 0.000 0.469 114 V N 3.106 123.209 119.914 0.315 0.000 2.495 114 V HA 0.556 4.676 4.120 0.000 0.000 0.298 114 V C -0.860 175.413 176.094 0.299 0.000 1.031 114 V CA -0.871 61.584 62.300 0.258 0.000 0.871 114 V CB 1.630 33.592 31.823 0.231 0.000 0.988 114 V HN 0.516 nan 8.190 nan 0.000 0.432 115 V N 3.543 123.617 119.914 0.268 0.000 2.487 115 V HA 0.431 4.551 4.120 0.000 0.000 0.298 115 V C -0.364 175.959 176.094 0.382 0.000 1.028 115 V CA -0.488 61.991 62.300 0.299 0.000 0.860 115 V CB 1.749 33.706 31.823 0.223 0.000 0.991 115 V HN 0.962 nan 8.190 nan 0.000 0.427 116 C N 6.384 125.918 119.300 0.390 0.000 2.322 116 C HA 0.874 5.334 4.460 0.000 0.000 0.324 116 C C -0.293 174.950 174.990 0.421 0.000 1.284 116 C CA -0.834 58.391 59.018 0.345 0.000 1.606 116 C CB -0.354 27.610 27.740 0.373 0.000 2.251 116 C HN 0.840 nan 8.230 nan 0.000 0.502 117 F N 0.404 120.434 119.950 0.134 0.000 2.631 117 F HA 0.670 5.197 4.527 0.000 0.000 0.308 117 F C -0.996 174.755 175.800 -0.082 0.000 1.097 117 F CA -1.102 56.967 58.000 0.115 0.000 0.952 117 F CB 1.082 40.159 39.000 0.129 0.000 1.307 117 F HN 0.303 nan 8.300 nan 0.000 0.450 118 D N 3.994 124.490 120.400 0.160 0.000 2.460 118 D HA 0.368 5.008 4.640 0.000 0.000 0.232 118 D C -1.864 174.580 176.300 0.241 0.000 1.079 118 D CA -2.516 51.511 54.000 0.045 0.000 0.864 118 D CB 2.050 42.940 40.800 0.148 0.000 1.048 118 D HN 0.312 nan 8.370 nan 0.000 0.523 119 P HA -0.037 nan 4.420 nan 0.000 0.221 119 P C 0.387 177.833 177.300 0.243 0.000 1.150 119 P CA 0.233 63.540 63.100 0.344 0.000 0.800 119 P CB 0.897 32.809 31.700 0.353 0.000 0.787 120 L N 0.596 121.925 121.223 0.177 0.000 2.470 120 L HA 0.379 4.719 4.340 0.000 0.000 0.256 120 L C -0.699 176.250 176.870 0.131 0.000 1.357 120 L CA -0.818 54.122 54.840 0.167 0.000 0.902 120 L CB 0.371 42.501 42.059 0.117 0.000 1.121 120 L HN -0.231 nan 8.230 nan 0.000 0.507 121 D N 2.015 122.498 120.400 0.137 0.000 2.389 121 D HA 0.375 5.015 4.640 0.000 0.000 0.247 121 D C 1.091 177.439 176.300 0.079 0.000 1.128 121 D CA 1.323 55.382 54.000 0.099 0.000 0.884 121 D CB 1.433 42.281 40.800 0.080 0.000 1.194 121 D HN 0.797 nan 8.370 nan 0.000 0.441 122 G N 2.463 111.305 108.800 0.069 0.000 2.159 122 G HA2 -0.358 3.602 3.960 0.000 0.000 0.256 122 G HA3 -0.358 3.602 3.960 0.000 0.000 0.256 122 G C 1.122 176.059 174.900 0.063 0.000 0.977 122 G CA 0.948 46.083 45.100 0.058 0.000 0.652 122 G HN 0.595 nan 8.290 nan 0.000 0.531 123 S N 0.695 116.436 115.700 0.069 0.000 2.399 123 S HA -0.120 4.350 4.470 0.000 0.000 0.231 123 S C 2.660 177.293 174.600 0.054 0.000 1.022 123 S CA 1.936 60.174 58.200 0.062 0.000 0.983 123 S CB -0.687 62.549 63.200 0.060 0.000 0.803 123 S HN 1.890 nan 8.310 nan 0.000 0.480 124 S N 3.419 119.153 115.700 0.057 0.000 2.400 124 S HA -0.215 4.255 4.470 0.000 0.000 0.234 124 S C 1.368 176.001 174.600 0.056 0.000 1.049 124 S CA 1.508 59.742 58.200 0.057 0.000 1.039 124 S CB -0.927 62.314 63.200 0.068 0.000 0.856 124 S HN 0.677 nan 8.310 nan 0.000 0.465 125 N N 0.574 119.308 118.700 0.056 0.000 2.279 125 N HA 0.311 5.051 4.740 0.000 0.000 0.226 125 N C 0.894 176.430 175.510 0.043 0.000 1.126 125 N CA 0.063 53.143 53.050 0.050 0.000 0.846 125 N CB 0.227 38.744 38.487 0.051 0.000 1.050 125 N HN 0.473 nan 8.380 nan 0.000 0.502 126 I N 0.873 121.469 120.570 0.043 0.000 2.916 126 I HA -0.183 3.987 4.170 0.000 0.000 0.267 126 I C 1.073 177.211 176.117 0.036 0.000 1.263 126 I CA 0.941 62.266 61.300 0.040 0.000 1.471 126 I CB 0.165 38.189 38.000 0.041 0.000 1.089 126 I HN -0.019 nan 8.210 nan 0.000 0.468 127 D N 0.444 120.866 120.400 0.036 0.000 2.265 127 D HA -0.182 4.458 4.640 0.000 0.000 0.208 127 D C 1.767 178.085 176.300 0.030 0.000 0.977 127 D CA 1.479 55.500 54.000 0.035 0.000 0.871 127 D CB -0.125 40.697 40.800 0.036 0.000 0.925 127 D HN 0.578 nan 8.370 nan 0.000 0.485 128 C N -0.904 118.413 119.300 0.029 0.000 2.881 128 C HA 0.469 4.929 4.460 0.000 0.000 0.290 128 C C 1.382 176.385 174.990 0.022 0.000 1.362 128 C CA -0.626 58.406 59.018 0.024 0.000 1.757 128 C CB -0.960 26.795 27.740 0.025 0.000 2.265 128 C HN 0.330 nan 8.230 nan 0.000 0.600 129 L N -1.005 120.232 121.223 0.024 0.000 4.429 129 L HA -0.172 4.168 4.340 0.000 0.000 0.422 129 L C 0.786 177.672 176.870 0.027 0.000 1.149 129 L CA 0.448 55.303 54.840 0.025 0.000 0.972 129 L CB -2.263 39.807 42.059 0.018 0.000 2.059 129 L HN 0.500 nan 8.230 nan 0.000 0.870 130 V N 1.477 121.406 119.914 0.025 0.000 2.814 130 V HA -0.022 4.098 4.120 0.000 0.000 0.307 130 V C 1.375 177.487 176.094 0.031 0.000 1.089 130 V CA 0.905 63.216 62.300 0.019 0.000 1.212 130 V CB 1.449 33.279 31.823 0.012 0.000 0.912 130 V HN 0.381 nan 8.190 nan 0.000 0.497 131 S N 4.940 120.655 115.700 0.025 0.000 2.558 131 S HA 0.298 4.768 4.470 0.000 0.000 0.291 131 S C -0.151 174.478 174.600 0.050 0.000 1.306 131 S CA 0.123 58.348 58.200 0.041 0.000 1.056 131 S CB 0.766 63.975 63.200 0.016 0.000 0.836 131 S HN 1.063 nan 8.310 nan 0.000 0.504 132 V N 0.142 120.124 119.914 0.113 0.000 3.164 132 V HA 1.111 5.231 4.120 0.000 0.000 0.313 132 V C 0.274 176.473 176.094 0.174 0.000 1.188 132 V CA -0.585 61.803 62.300 0.147 0.000 1.058 132 V CB 1.656 33.589 31.823 0.183 0.000 1.110 132 V HN 0.987 nan 8.190 nan 0.000 0.453 133 G N -0.775 108.124 108.800 0.166 0.000 2.576 133 G HA2 0.601 4.561 3.960 0.000 0.000 0.290 133 G HA3 0.601 4.561 3.960 0.000 0.000 0.290 133 G C -1.247 173.740 174.900 0.145 0.000 1.442 133 G CA -0.374 44.723 45.100 -0.006 0.000 0.792 133 G HN 0.851 nan 8.290 nan 0.000 0.491 134 T N 0.763 115.382 114.554 0.107 0.000 2.797 134 T HA 0.646 4.996 4.350 0.000 0.000 0.279 134 T C -0.133 174.723 174.700 0.261 0.000 0.991 134 T CA -0.080 62.169 62.100 0.248 0.000 0.979 134 T CB 1.083 70.135 68.868 0.307 0.000 0.943 134 T HN 0.412 nan 8.240 nan 0.000 0.444 135 I N 4.004 124.739 120.570 0.276 0.000 2.530 135 I HA 0.697 4.867 4.170 0.000 0.000 0.297 135 I C -0.837 175.470 176.117 0.316 0.000 1.011 135 I CA -1.148 60.270 61.300 0.198 0.000 1.107 135 I CB 1.526 39.606 38.000 0.132 0.000 1.285 135 I HN 0.641 nan 8.210 nan 0.000 0.436 136 F N 2.355 122.398 119.950 0.155 0.000 2.631 136 F HA 0.926 5.453 4.527 0.000 0.000 0.308 136 F C -0.397 175.438 175.800 0.059 0.000 1.097 136 F CA -0.972 57.114 58.000 0.145 0.000 0.952 136 F CB 1.545 40.583 39.000 0.062 0.000 1.307 136 F HN 0.429 nan 8.300 nan 0.000 0.450 137 G N 2.292 111.211 108.800 0.197 0.000 2.643 137 G HA2 0.684 4.645 3.960 0.000 0.000 0.305 137 G HA3 0.684 4.645 3.960 0.000 0.000 0.305 137 G C -1.843 173.025 174.900 -0.053 0.000 1.387 137 G CA -0.924 44.145 45.100 -0.052 0.000 0.982 137 G HN 0.769 nan 8.290 nan 0.000 0.501 138 I N 1.537 121.966 120.570 -0.236 0.000 2.378 138 I HA 0.422 4.593 4.170 0.000 0.000 0.291 138 I C -0.953 174.965 176.117 -0.332 0.000 0.992 138 I CA -0.785 60.416 61.300 -0.165 0.000 1.154 138 I CB 1.626 39.535 38.000 -0.153 0.000 1.315 138 I HN 0.396 nan 8.210 nan 0.000 0.448 139 Y N 4.080 124.434 120.300 0.090 0.000 2.524 139 Y HA 0.563 5.113 4.550 0.000 0.000 0.344 139 Y C 0.206 176.259 175.900 0.254 0.000 1.012 139 Y CA -0.915 57.253 58.100 0.114 0.000 1.068 139 Y CB 1.477 39.980 38.460 0.071 0.000 1.249 139 Y HN 0.409 nan 8.280 nan 0.000 0.468 140 R N 1.827 122.558 120.500 0.386 0.000 2.390 140 R HA 0.183 4.523 4.340 0.000 0.000 0.291 140 R C -0.330 176.046 176.300 0.127 0.000 1.070 140 R CA -0.682 55.553 56.100 0.224 0.000 1.014 140 R CB 0.596 30.980 30.300 0.141 0.000 1.007 140 R HN 0.629 nan 8.270 nan 0.000 0.466 141 K N 3.000 123.421 120.400 0.035 0.000 2.472 141 K HA -0.080 4.240 4.320 0.000 0.000 0.280 141 K C 0.289 176.891 176.600 0.003 0.000 1.028 141 K CA 0.256 56.551 56.287 0.013 0.000 1.045 141 K CB 0.615 33.104 32.500 -0.018 0.000 0.902 141 K HN 0.347 nan 8.250 nan 0.000 0.478 142 K N 1.354 121.759 120.400 0.009 0.000 2.379 142 K HA 0.027 4.347 4.320 0.000 0.000 0.194 142 K C 0.314 176.913 176.600 -0.002 0.000 1.031 142 K CA 0.363 56.655 56.287 0.009 0.000 1.037 142 K CB 0.345 32.852 32.500 0.012 0.000 0.824 142 K HN 0.726 nan 8.250 nan 0.000 0.516 143 S N -1.257 114.439 115.700 -0.007 0.000 2.627 143 S HA 0.248 4.718 4.470 0.000 0.000 0.283 143 S C 0.707 175.301 174.600 -0.011 0.000 1.127 143 S CA -0.408 57.787 58.200 -0.008 0.000 0.863 143 S CB 1.612 64.807 63.200 -0.007 0.000 1.121 143 S HN 0.079 nan 8.310 nan 0.000 0.479 144 T N -1.515 113.034 114.554 -0.010 0.000 3.129 144 T HA 0.197 4.547 4.350 0.000 0.000 0.251 144 T C -0.051 174.645 174.700 -0.007 0.000 1.117 144 T CA -0.089 62.005 62.100 -0.010 0.000 1.034 144 T CB -0.708 68.155 68.868 -0.009 0.000 0.968 144 T HN 0.558 nan 8.240 nan 0.000 0.526 145 D N 2.666 123.062 120.400 -0.006 0.000 2.390 145 D HA 0.127 4.767 4.640 0.000 0.000 0.236 145 D C 0.479 176.777 176.300 -0.004 0.000 1.189 145 D CA 0.087 54.084 54.000 -0.005 0.000 0.887 145 D CB 0.394 41.191 40.800 -0.005 0.000 1.198 145 D HN 0.469 nan 8.370 nan 0.000 0.444 146 E N 2.000 122.198 120.200 -0.002 0.000 2.652 146 E HA -0.009 4.341 4.350 0.000 0.000 0.255 146 E C -2.205 174.395 176.600 0.000 0.000 0.952 146 E CA -0.901 55.498 56.400 -0.001 0.000 0.947 146 E CB 0.251 29.951 29.700 -0.001 0.000 0.912 146 E HN 0.093 nan 8.360 nan 0.000 0.489 147 P HA 0.029 nan 4.420 nan 0.000 0.268 147 P C -1.007 176.297 177.300 0.008 0.000 1.205 147 P CA -0.020 63.083 63.100 0.006 0.000 0.771 147 P CB 1.001 32.707 31.700 0.011 0.000 0.858 148 S N -0.108 115.597 115.700 0.009 0.000 2.661 148 S HA 0.214 4.684 4.470 0.000 0.000 0.268 148 S C 0.913 175.521 174.600 0.013 0.000 1.162 148 S CA -0.809 57.399 58.200 0.013 0.000 0.817 148 S CB 0.956 64.162 63.200 0.009 0.000 1.141 148 S HN 0.360 nan 8.310 nan 0.000 0.477 149 E N 0.805 121.019 120.200 0.023 0.000 2.169 149 E HA -0.219 4.131 4.350 0.000 0.000 0.202 149 E C 1.431 178.018 176.600 -0.022 0.000 1.016 149 E CA 1.638 58.044 56.400 0.010 0.000 0.817 149 E CB -0.329 29.385 29.700 0.024 0.000 0.736 149 E HN 0.528 nan 8.360 nan 0.000 0.462 150 K N 0.479 120.867 120.400 -0.021 0.000 2.280 150 K HA -0.123 4.197 4.320 0.000 0.000 0.202 150 K C 1.424 177.990 176.600 -0.056 0.000 1.047 150 K CA 1.020 57.284 56.287 -0.038 0.000 0.942 150 K CB 0.065 32.550 32.500 -0.025 0.000 0.739 150 K HN 0.144 nan 8.250 nan 0.000 0.457 151 D N 0.800 121.174 120.400 -0.042 0.000 2.312 151 D HA -0.084 4.556 4.640 0.000 0.000 0.211 151 D C 1.422 177.664 176.300 -0.096 0.000 0.964 151 D CA 0.749 54.718 54.000 -0.050 0.000 0.877 151 D CB 0.192 40.984 40.800 -0.012 0.000 0.924 151 D HN 0.214 nan 8.370 nan 0.000 0.515 152 A N 0.170 122.934 122.820 -0.093 0.000 2.275 152 A HA 0.153 4.473 4.320 0.000 0.000 0.212 152 A C 1.479 178.926 177.584 -0.228 0.000 1.201 152 A CA -0.147 51.807 52.037 -0.137 0.000 0.843 152 A CB -0.119 18.861 19.000 -0.034 0.000 0.873 152 A HN 0.123 nan 8.150 nan 0.000 0.492 153 L N 0.914 122.022 121.223 -0.192 0.000 3.001 153 L HA 0.167 4.507 4.340 0.000 0.000 0.234 153 L C 0.071 176.816 176.870 -0.209 0.000 1.321 153 L CA -0.119 54.617 54.840 -0.173 0.000 1.138 153 L CB -0.267 41.728 42.059 -0.106 0.000 1.503 153 L HN 0.410 nan 8.230 nan 0.000 0.487 154 Q N 1.549 121.123 119.800 -0.378 0.000 2.230 154 Q HA 0.359 4.699 4.340 0.000 0.000 0.248 154 Q C -2.145 173.723 176.000 -0.220 0.000 0.915 154 Q CA -1.986 53.608 55.803 -0.350 0.000 0.900 154 Q CB 1.329 29.725 28.738 -0.570 0.000 1.229 154 Q HN 0.027 nan 8.270 nan 0.000 0.439 155 P HA -0.021 nan 4.420 nan 0.000 0.272 155 P C 0.236 177.641 177.300 0.175 0.000 1.223 155 P CA 0.050 63.173 63.100 0.040 0.000 0.784 155 P CB 0.685 32.411 31.700 0.043 0.000 0.923 156 G N 2.446 111.364 108.800 0.197 0.000 2.470 156 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 156 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 156 G C 1.515 176.541 174.900 0.210 0.000 1.121 156 G CA 0.073 45.319 45.100 0.244 0.000 0.766 156 G HN 0.438 nan 8.290 nan 0.000 0.553 157 R N 0.425 121.036 120.500 0.184 0.000 2.170 157 R HA -0.084 4.256 4.340 0.000 0.000 0.242 157 R C 1.579 177.989 176.300 0.185 0.000 1.145 157 R CA 1.170 57.376 56.100 0.177 0.000 0.984 157 R CB -0.293 30.081 30.300 0.123 0.000 0.869 157 R HN 0.299 nan 8.270 nan 0.000 0.455 158 N N 0.413 119.246 118.700 0.222 0.000 2.467 158 N HA 0.037 4.777 4.740 0.000 0.000 0.184 158 N C 0.410 176.027 175.510 0.178 0.000 1.106 158 N CA 0.148 53.344 53.050 0.245 0.000 0.892 158 N CB 0.025 38.684 38.487 0.287 0.000 0.969 158 N HN 0.110 nan 8.380 nan 0.000 0.454 159 L N 0.444 121.605 121.223 -0.102 0.000 2.559 159 L HA -0.070 4.270 4.340 0.000 0.000 0.282 159 L C 1.473 178.099 176.870 -0.407 0.000 1.232 159 L CA -0.131 54.313 54.840 -0.660 0.000 0.885 159 L CB 0.786 42.185 42.059 -1.100 0.000 1.131 159 L HN -0.065 nan 8.230 nan 0.000 0.498 160 V N 2.854 122.563 119.914 -0.342 0.000 2.685 160 V HA 0.203 4.323 4.120 0.000 0.000 0.244 160 V C 0.692 176.688 176.094 -0.163 0.000 1.054 160 V CA 1.324 63.543 62.300 -0.135 0.000 1.076 160 V CB 0.413 32.218 31.823 -0.030 0.000 0.725 160 V HN 0.882 nan 8.190 nan 0.000 0.467 161 A N -1.223 121.414 122.820 -0.304 0.000 2.612 161 A HA 0.925 5.245 4.320 0.000 0.000 0.293 161 A C -1.045 176.367 177.584 -0.287 0.000 1.075 161 A CA 0.124 52.056 52.037 -0.175 0.000 0.680 161 A CB 1.690 20.666 19.000 -0.039 0.000 1.279 161 A HN 0.778 nan 8.150 nan 0.000 0.411 162 A N -0.640 122.090 122.820 -0.150 0.000 2.601 162 A HA 1.032 5.352 4.320 0.000 0.000 0.291 162 A C -0.077 177.253 177.584 -0.424 0.000 1.075 162 A CA 0.217 52.074 52.037 -0.299 0.000 0.671 162 A CB 0.888 19.699 19.000 -0.315 0.000 1.277 162 A HN 2.789 nan 8.150 nan 0.000 0.417 163 G N -1.229 106.941 108.800 -1.050 0.000 2.356 163 G HA2 0.682 4.642 3.960 0.000 0.000 0.281 163 G HA3 0.682 4.642 3.960 0.000 0.000 0.281 163 G C -1.553 172.785 174.900 -0.937 0.000 1.246 163 G CA 0.472 45.037 45.100 -0.891 0.000 0.889 163 G HN 2.300 nan 8.290 nan 0.000 0.486 164 Y N -2.322 117.711 120.300 -0.445 0.000 2.592 164 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 164 Y C -0.343 175.534 175.900 -0.038 0.000 1.136 164 Y CA -1.310 56.688 58.100 -0.170 0.000 1.042 164 Y CB 1.215 39.576 38.460 -0.166 0.000 1.325 164 Y HN 1.379 nan 8.280 nan 0.000 0.457 165 A N 2.798 125.684 122.820 0.109 0.000 2.288 165 A HA 0.674 4.994 4.320 0.000 0.000 0.320 165 A C -1.667 175.700 177.584 -0.362 0.000 1.217 165 A CA -0.665 51.286 52.037 -0.143 0.000 0.840 165 A CB 0.922 19.818 19.000 -0.173 0.000 1.179 165 A HN 0.898 nan 8.150 nan 0.000 0.504 166 L N 3.310 124.360 121.223 -0.290 0.000 2.265 166 L HA 0.582 4.922 4.340 0.000 0.000 0.289 166 L C -1.443 175.201 176.870 -0.378 0.000 1.033 166 L CA -0.272 54.374 54.840 -0.323 0.000 0.814 166 L CB 0.369 42.310 42.059 -0.197 0.000 1.203 166 L HN 0.563 nan 8.230 nan 0.000 0.423 167 Y N 5.510 125.837 120.300 0.045 0.000 2.724 167 Y HA 0.595 5.146 4.550 0.000 0.000 0.332 167 Y C 0.999 176.908 175.900 0.016 0.000 1.276 167 Y CA -0.191 57.930 58.100 0.036 0.000 1.597 167 Y CB 0.047 38.532 38.460 0.041 0.000 1.584 167 Y HN 0.731 nan 8.280 nan 0.000 0.478 168 G N 0.414 109.265 108.800 0.085 0.000 3.134 168 G HA2 0.149 4.109 3.960 0.000 0.000 0.158 168 G HA3 0.149 4.109 3.960 0.000 0.000 0.158 168 G C 1.122 176.057 174.900 0.058 0.000 1.334 168 G CA 0.023 45.156 45.100 0.054 0.000 1.001 168 G HN 0.401 nan 8.290 nan 0.000 0.600 169 S N -0.502 115.224 115.700 0.043 0.000 2.382 169 S HA 0.294 4.764 4.470 0.000 0.000 0.228 169 S C 1.075 175.698 174.600 0.038 0.000 1.027 169 S CA 1.298 59.521 58.200 0.039 0.000 0.991 169 S CB -0.347 62.875 63.200 0.036 0.000 0.823 169 S HN 1.220 nan 8.310 nan 0.000 0.469 170 A N 0.316 123.158 122.820 0.038 0.000 2.437 170 A HA 0.719 5.039 4.320 0.000 0.000 0.292 170 A C -0.464 177.152 177.584 0.053 0.000 1.173 170 A CA -0.721 51.339 52.037 0.039 0.000 0.785 170 A CB 1.062 20.077 19.000 0.026 0.000 1.351 170 A HN 0.176 nan 8.150 nan 0.000 0.431 171 T N 1.674 116.272 114.554 0.073 0.000 2.744 171 T HA 0.531 4.881 4.350 0.000 0.000 0.291 171 T C -0.306 174.466 174.700 0.118 0.000 0.957 171 T CA 0.175 62.346 62.100 0.117 0.000 1.002 171 T CB 0.227 69.226 68.868 0.219 0.000 0.919 171 T HN 0.587 nan 8.240 nan 0.000 0.468 172 M N 4.432 124.068 119.600 0.060 0.000 2.465 172 M HA 0.653 5.133 4.480 0.000 0.000 0.316 172 M C -1.796 174.531 176.300 0.045 0.000 1.121 172 M CA -1.061 54.289 55.300 0.083 0.000 0.934 172 M CB 1.745 34.306 32.600 -0.064 0.000 1.692 172 M HN 0.517 nan 8.290 nan 0.000 0.444 173 L N 5.078 126.350 121.223 0.082 0.000 2.287 173 L HA 0.622 4.963 4.340 0.000 0.000 0.287 173 L C -1.483 175.322 176.870 -0.108 0.000 1.022 173 L CA -0.600 54.149 54.840 -0.151 0.000 0.814 173 L CB 1.658 43.377 42.059 -0.567 0.000 1.217 173 L HN 0.556 nan 8.230 nan 0.000 0.420 174 V N 6.169 125.862 119.914 -0.368 0.000 2.347 174 V HA 0.376 4.496 4.120 0.000 0.000 0.280 174 V C -0.432 175.489 176.094 -0.290 0.000 1.021 174 V CA -0.514 61.542 62.300 -0.407 0.000 0.847 174 V CB 1.484 32.792 31.823 -0.858 0.000 0.990 174 V HN 0.518 nan 8.190 nan 0.000 0.444 175 L N 5.554 126.754 121.223 -0.039 0.000 2.325 175 L HA 0.900 5.240 4.340 0.000 0.000 0.281 175 L C 0.059 176.971 176.870 0.070 0.000 1.004 175 L CA -0.285 54.588 54.840 0.055 0.000 0.823 175 L CB 1.440 43.584 42.059 0.143 0.000 1.236 175 L HN 0.672 nan 8.230 nan 0.000 0.415 176 A N 6.758 129.625 122.820 0.077 0.000 2.303 176 A HA 0.882 5.202 4.320 0.000 0.000 0.320 176 A C -0.560 177.187 177.584 0.272 0.000 1.192 176 A CA -0.516 51.598 52.037 0.128 0.000 0.821 176 A CB 0.704 19.775 19.000 0.119 0.000 1.188 176 A HN 0.826 nan 8.150 nan 0.000 0.492 177 M N 0.211 119.938 119.600 0.211 0.000 2.907 177 M HA 0.299 4.779 4.480 0.000 0.000 0.282 177 M C 0.441 176.831 176.300 0.150 0.000 1.259 177 M CA -0.749 54.691 55.300 0.233 0.000 0.753 177 M CB 0.934 33.632 32.600 0.164 0.000 1.744 177 M HN 0.782 nan 8.290 nan 0.000 0.434 178 D N 0.711 121.194 120.400 0.137 0.000 2.149 178 D HA -0.134 4.506 4.640 0.000 0.000 0.198 178 D C 1.668 177.996 176.300 0.047 0.000 0.990 178 D CA 1.799 55.847 54.000 0.081 0.000 0.839 178 D CB 0.240 41.085 40.800 0.076 0.000 0.948 178 D HN 0.757 nan 8.370 nan 0.000 0.460 179 C N -0.551 118.789 119.300 0.068 0.000 2.511 179 C HA 0.531 4.992 4.460 0.000 0.000 0.277 179 C C 1.307 176.341 174.990 0.073 0.000 1.451 179 C CA 0.116 59.176 59.018 0.070 0.000 1.735 179 C CB -1.030 26.764 27.740 0.089 0.000 1.704 179 C HN 0.444 nan 8.230 nan 0.000 0.571 180 G N -0.321 108.507 108.800 0.046 0.000 2.352 180 G HA2 0.173 4.133 3.960 0.000 0.000 0.324 180 G HA3 0.173 4.133 3.960 0.000 0.000 0.324 180 G C -1.115 173.794 174.900 0.015 0.000 1.249 180 G CA -0.216 44.889 45.100 0.007 0.000 1.053 180 G HN 0.743 nan 8.290 nan 0.000 0.492 181 V N 1.271 121.172 119.914 -0.021 0.000 2.417 181 V HA 0.643 4.763 4.120 0.000 0.000 0.291 181 V C -0.051 175.993 176.094 -0.083 0.000 1.024 181 V CA -0.639 61.638 62.300 -0.040 0.000 0.861 181 V CB 1.390 33.174 31.823 -0.065 0.000 0.985 181 V HN 0.696 nan 8.190 nan 0.000 0.436 182 N N 2.695 121.333 118.700 -0.104 0.000 2.296 182 N HA 0.607 5.347 4.740 0.000 0.000 0.294 182 N C -1.282 174.000 175.510 -0.379 0.000 1.033 182 N CA -0.454 52.400 53.050 -0.327 0.000 0.839 182 N CB 1.850 40.017 38.487 -0.533 0.000 1.395 182 N HN 0.586 nan 8.380 nan 0.000 0.479 183 C N 2.084 121.058 119.300 -0.543 0.000 2.351 183 C HA 0.566 5.026 4.460 0.000 0.000 0.326 183 C C -0.874 173.783 174.990 -0.554 0.000 1.272 183 C CA -0.791 58.015 59.018 -0.353 0.000 1.650 183 C CB -1.089 26.548 27.740 -0.171 0.000 2.257 183 C HN 0.603 nan 8.230 nan 0.000 0.505 184 F N 2.793 122.696 119.950 -0.079 0.000 2.507 184 F HA 0.589 5.116 4.527 0.000 0.000 0.325 184 F C 0.155 176.049 175.800 0.156 0.000 1.116 184 F CA -0.792 57.223 58.000 0.025 0.000 0.930 184 F CB 1.358 40.379 39.000 0.035 0.000 1.146 184 F HN 0.387 nan 8.300 nan 0.000 0.447 185 M N 4.181 123.938 119.600 0.260 0.000 2.209 185 M HA 0.470 4.950 4.480 0.000 0.000 0.355 185 M C -1.249 175.113 176.300 0.104 0.000 1.171 185 M CA -0.871 54.531 55.300 0.170 0.000 1.069 185 M CB 1.015 33.651 32.600 0.061 0.000 1.622 185 M HN 0.534 nan 8.290 nan 0.000 0.459 186 L N 5.248 126.444 121.223 -0.045 0.000 2.418 186 L HA 0.262 4.602 4.340 0.000 0.000 0.274 186 L C -0.688 176.054 176.870 -0.213 0.000 1.135 186 L CA 0.605 55.182 54.840 -0.437 0.000 0.870 186 L CB 0.076 41.779 42.059 -0.593 0.000 1.154 186 L HN 0.628 nan 8.230 nan 0.000 0.462 187 D N 7.546 127.826 120.400 -0.201 0.000 2.380 187 D HA 0.269 4.909 4.640 0.000 0.000 0.230 187 D C -1.899 174.326 176.300 -0.125 0.000 1.154 187 D CA -2.005 51.927 54.000 -0.113 0.000 0.859 187 D CB 1.653 42.411 40.800 -0.070 0.000 1.045 187 D HN 0.388 nan 8.370 nan 0.000 0.495 188 P HA 0.025 nan 4.420 nan 0.000 0.233 188 P C 0.930 178.194 177.300 -0.060 0.000 1.167 188 P CA 0.285 63.335 63.100 -0.083 0.000 0.770 188 P CB 0.275 31.941 31.700 -0.057 0.000 0.837 189 A N 0.666 123.456 122.820 -0.050 0.000 1.969 189 A HA -0.081 4.239 4.320 0.000 0.000 0.218 189 A C 1.975 179.537 177.584 -0.037 0.000 1.169 189 A CA 1.680 53.696 52.037 -0.036 0.000 0.635 189 A CB -1.105 17.878 19.000 -0.027 0.000 0.810 189 A HN 0.395 nan 8.150 nan 0.000 0.445 190 I N -6.510 114.031 120.570 -0.048 0.000 4.439 190 I HA 0.498 4.668 4.170 0.000 0.000 0.331 190 I C 1.011 177.093 176.117 -0.060 0.000 1.345 190 I CA 0.344 61.618 61.300 -0.043 0.000 1.193 190 I CB 0.197 38.178 38.000 -0.031 0.000 1.221 190 I HN 0.323 nan 8.210 nan 0.000 0.429 191 G N 2.253 110.995 108.800 -0.096 0.000 2.314 191 G HA2 -0.198 3.762 3.960 0.000 0.000 0.292 191 G HA3 -0.198 3.762 3.960 0.000 0.000 0.292 191 G C -0.395 174.420 174.900 -0.142 0.000 1.059 191 G CA 0.196 45.217 45.100 -0.133 0.000 0.982 191 G HN 0.533 nan 8.290 nan 0.000 0.505 192 E N -0.923 119.177 120.200 -0.168 0.000 2.248 192 E HA 0.489 4.839 4.350 0.000 0.000 0.267 192 E C -0.386 176.112 176.600 -0.170 0.000 0.877 192 E CA -0.883 55.457 56.400 -0.100 0.000 0.759 192 E CB 1.122 30.812 29.700 -0.016 0.000 1.182 192 E HN 0.114 nan 8.360 nan 0.000 0.418 193 F N 2.607 122.568 119.950 0.018 0.000 2.444 193 F HA 0.198 4.725 4.527 0.000 0.000 0.360 193 F C 0.718 176.612 175.800 0.157 0.000 1.106 193 F CA -0.209 57.831 58.000 0.067 0.000 1.170 193 F CB 0.477 39.474 39.000 -0.006 0.000 1.113 193 F HN 0.163 nan 8.300 nan 0.000 0.521 194 I N 5.289 126.038 120.570 0.298 0.000 2.336 194 I HA 0.138 4.308 4.170 0.000 0.000 0.292 194 I C -0.238 175.998 176.117 0.198 0.000 0.991 194 I CA -0.952 60.477 61.300 0.214 0.000 1.227 194 I CB 1.333 39.385 38.000 0.087 0.000 1.366 194 I HN 0.334 nan 8.210 nan 0.000 0.466 195 L N 8.858 130.159 121.223 0.130 0.000 2.562 195 L HA 0.055 4.395 4.340 0.000 0.000 0.271 195 L C 0.798 177.523 176.870 -0.243 0.000 1.167 195 L CA 0.688 55.333 54.840 -0.326 0.000 0.917 195 L CB 0.581 42.427 42.059 -0.355 0.000 1.187 195 L HN 0.533 nan 8.230 nan 0.000 0.482 196 V N -0.179 119.555 119.914 -0.301 0.000 3.562 196 V HA 0.513 4.633 4.120 0.000 0.000 0.270 196 V C -0.204 175.775 176.094 -0.192 0.000 1.418 196 V CA 0.066 62.261 62.300 -0.175 0.000 1.033 196 V CB 0.443 32.207 31.823 -0.098 0.000 0.820 196 V HN 0.716 nan 8.190 nan 0.000 0.441 197 D N 1.578 121.807 120.400 -0.286 0.000 2.375 197 D HA 0.373 5.013 4.640 0.000 0.000 0.241 197 D C -1.005 175.111 176.300 -0.306 0.000 1.361 197 D CA -0.155 53.703 54.000 -0.237 0.000 0.995 197 D CB 1.935 42.622 40.800 -0.189 0.000 1.312 197 D HN 0.431 nan 8.370 nan 0.000 0.576 198 K N 0.698 120.957 120.400 -0.236 0.000 2.143 198 K HA 0.222 4.542 4.320 0.000 0.000 0.272 198 K C 0.120 176.639 176.600 -0.135 0.000 1.001 198 K CA -0.723 55.433 56.287 -0.219 0.000 0.915 198 K CB 1.198 33.613 32.500 -0.141 0.000 1.047 198 K HN 0.137 nan 8.250 nan 0.000 0.458 199 D N 1.353 121.691 120.400 -0.103 0.000 2.740 199 D HA -0.157 4.483 4.640 0.000 0.000 0.231 199 D C -0.855 175.405 176.300 -0.066 0.000 1.194 199 D CA 0.392 54.361 54.000 -0.052 0.000 0.673 199 D CB -0.552 40.238 40.800 -0.016 0.000 0.995 199 D HN 0.170 nan 8.370 nan 0.000 0.411 200 V N 2.052 121.913 119.914 -0.089 0.000 2.614 200 V HA 0.160 4.280 4.120 0.000 0.000 0.291 200 V C 0.827 176.880 176.094 -0.069 0.000 1.049 200 V CA 0.248 62.495 62.300 -0.088 0.000 1.038 200 V CB 1.582 33.339 31.823 -0.110 0.000 0.980 200 V HN 0.077 nan 8.190 nan 0.000 0.481 201 K N 4.694 125.057 120.400 -0.061 0.000 2.378 201 K HA 0.516 4.836 4.320 0.000 0.000 0.252 201 K C -0.484 176.087 176.600 -0.047 0.000 0.931 201 K CA -0.718 55.540 56.287 -0.048 0.000 0.794 201 K CB 2.819 35.297 32.500 -0.036 0.000 1.181 201 K HN 0.607 nan 8.250 nan 0.000 0.425 202 I N 1.803 122.350 120.570 -0.038 0.000 2.779 202 I HA 0.006 4.176 4.170 0.000 0.000 0.285 202 I C 0.400 176.508 176.117 -0.014 0.000 1.134 202 I CA -0.091 61.191 61.300 -0.030 0.000 1.398 202 I CB 0.603 38.593 38.000 -0.017 0.000 1.404 202 I HN 0.351 nan 8.210 nan 0.000 0.587 203 K N 5.563 125.959 120.400 -0.006 0.000 2.469 203 K HA -0.085 4.235 4.320 0.000 0.000 0.274 203 K C 0.810 177.423 176.600 0.021 0.000 0.983 203 K CA 0.221 56.513 56.287 0.008 0.000 0.974 203 K CB 0.537 33.047 32.500 0.017 0.000 0.913 203 K HN 0.533 nan 8.250 nan 0.000 0.493 204 K N 1.845 122.259 120.400 0.023 0.000 2.097 204 K HA -0.128 4.192 4.320 0.000 0.000 0.206 204 K C 0.190 176.823 176.600 0.056 0.000 1.049 204 K CA 1.523 57.831 56.287 0.034 0.000 0.933 204 K CB 0.232 32.749 32.500 0.030 0.000 0.717 204 K HN 0.335 nan 8.250 nan 0.000 0.442 205 K N -0.893 119.541 120.400 0.056 0.000 2.525 205 K HA 0.320 4.640 4.320 0.000 0.000 0.254 205 K C -1.009 175.615 176.600 0.040 0.000 0.934 205 K CA -0.684 55.652 56.287 0.082 0.000 0.802 205 K CB 2.050 34.608 32.500 0.097 0.000 1.295 205 K HN 0.166 nan 8.250 nan 0.000 0.433 206 G N 1.338 110.158 108.800 0.032 0.000 3.075 206 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 206 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 206 G C -0.561 174.094 174.900 -0.408 0.000 1.353 206 G CA -0.489 44.560 45.100 -0.085 0.000 1.051 206 G HN 0.551 nan 8.290 nan 0.000 0.553 207 K N -0.764 119.321 120.400 -0.524 0.000 2.564 207 K HA 0.357 4.677 4.320 0.000 0.000 0.201 207 K C -0.683 175.551 176.600 -0.609 0.000 1.086 207 K CA 0.059 55.763 56.287 -0.972 0.000 1.062 207 K CB 0.856 33.065 32.500 -0.485 0.000 0.849 207 K HN 0.248 nan 8.250 nan 0.000 0.529 208 I N 1.355 121.782 120.570 -0.239 0.000 2.582 208 I HA 0.287 4.457 4.170 0.000 0.000 0.292 208 I C -0.918 175.393 176.117 0.323 0.000 1.066 208 I CA -1.364 59.964 61.300 0.047 0.000 1.053 208 I CB 1.534 39.525 38.000 -0.016 0.000 1.241 208 I HN 0.008 nan 8.210 nan 0.000 0.421 209 Y N 3.489 123.958 120.300 0.282 0.000 2.446 209 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 209 Y C -0.469 175.541 175.900 0.182 0.000 1.055 209 Y CA -1.147 57.099 58.100 0.243 0.000 1.101 209 Y CB 1.800 40.371 38.460 0.184 0.000 1.221 209 Y HN 0.408 nan 8.280 nan 0.000 0.460 210 S N 5.619 121.483 115.700 0.273 0.000 2.779 210 S HA 0.775 5.245 4.470 0.000 0.000 0.293 210 S C -1.423 173.288 174.600 0.185 0.000 1.150 210 S CA -0.631 57.728 58.200 0.264 0.000 1.057 210 S CB 0.009 63.469 63.200 0.433 0.000 1.021 210 S HN 1.106 nan 8.310 nan 0.000 0.485 211 L N 2.331 123.535 121.223 -0.033 0.000 2.794 211 L HA 0.671 5.011 4.340 0.000 0.000 0.261 211 L C -1.156 175.062 176.870 -1.086 0.000 0.989 211 L CA -1.097 53.421 54.840 -0.537 0.000 0.900 211 L CB 1.467 43.331 42.059 -0.325 0.000 1.473 211 L HN 0.469 nan 8.230 nan 0.000 0.414 212 N N 1.646 119.484 118.700 -1.436 0.000 2.410 212 N HA 0.064 4.804 4.740 0.000 0.000 0.281 212 N C 0.457 175.741 175.510 -0.376 0.000 1.241 212 N CA 0.332 52.802 53.050 -0.966 0.000 0.998 212 N CB 0.339 38.409 38.487 -0.696 0.000 1.376 212 N HN 0.778 nan 8.380 nan 0.000 0.490 213 E N 1.299 121.369 120.200 -0.217 0.000 2.478 213 E HA -0.060 4.290 4.350 0.000 0.000 0.198 213 E C 1.584 178.030 176.600 -0.257 0.000 1.046 213 E CA 0.276 56.650 56.400 -0.044 0.000 0.870 213 E CB 0.145 29.883 29.700 0.064 0.000 0.818 213 E HN 0.702 nan 8.360 nan 0.000 0.527 214 G N 1.133 109.694 108.800 -0.397 0.000 2.469 214 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 214 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 214 G C 0.665 175.316 174.900 -0.415 0.000 1.150 214 G CA 0.627 45.437 45.100 -0.484 0.000 0.763 214 G HN 0.238 nan 8.290 nan 0.000 0.561 215 Y N 1.024 121.152 120.300 -0.287 0.000 2.882 215 Y HA 0.611 5.161 4.550 0.000 0.000 0.361 215 Y C 1.924 177.325 175.900 -0.831 0.000 1.058 215 Y CA -1.248 56.634 58.100 -0.364 0.000 1.575 215 Y CB -0.569 37.774 38.460 -0.195 0.000 1.383 215 Y HN 0.216 nan 8.280 nan 0.000 0.515 216 A N 0.886 123.242 122.820 -0.774 0.000 1.972 216 A HA -0.216 4.104 4.320 0.000 0.000 0.219 216 A C 2.369 179.622 177.584 -0.552 0.000 1.169 216 A CA 1.696 53.086 52.037 -1.077 0.000 0.635 216 A CB -0.296 18.439 19.000 -0.441 0.000 0.810 216 A HN 0.596 nan 8.150 nan 0.000 0.446 217 K N -0.833 119.403 120.400 -0.274 0.000 2.280 217 K HA -0.142 4.178 4.320 0.000 0.000 0.202 217 K C 0.293 176.845 176.600 -0.081 0.000 1.047 217 K CA 1.686 57.900 56.287 -0.122 0.000 0.942 217 K CB -0.182 32.278 32.500 -0.067 0.000 0.739 217 K HN 0.231 nan 8.250 nan 0.000 0.457 218 D N -0.032 120.300 120.400 -0.113 0.000 2.354 218 D HA 0.074 4.714 4.640 0.000 0.000 0.209 218 D C -0.165 176.212 176.300 0.128 0.000 1.015 218 D CA 0.008 54.005 54.000 -0.005 0.000 0.867 218 D CB -0.022 40.775 40.800 -0.006 0.000 0.933 218 D HN 0.024 nan 8.370 nan 0.000 0.520 219 F N 2.164 122.132 119.950 0.030 0.000 2.629 219 F HA -0.032 4.495 4.527 0.000 0.000 0.369 219 F C 1.446 177.252 175.800 0.009 0.000 1.125 219 F CA -0.774 57.239 58.000 0.021 0.000 1.330 219 F CB -0.033 38.973 39.000 0.009 0.000 1.071 219 F HN -0.137 nan 8.300 nan 0.000 0.595 220 D N 4.720 125.245 120.400 0.209 0.000 2.488 220 D HA -0.029 4.611 4.640 0.000 0.000 0.238 220 D C -1.647 174.648 176.300 -0.008 0.000 1.138 220 D CA -1.020 53.025 54.000 0.075 0.000 0.873 220 D CB 1.404 42.248 40.800 0.074 0.000 1.183 220 D HN 0.163 nan 8.370 nan 0.000 0.458 221 P HA -0.164 nan 4.420 nan 0.000 0.217 221 P C 0.897 177.842 177.300 -0.591 0.000 1.148 221 P CA 1.735 64.694 63.100 -0.235 0.000 0.828 221 P CB 0.113 31.712 31.700 -0.169 0.000 0.783 222 A N -0.758 121.658 122.820 -0.674 0.000 1.883 222 A HA -0.177 4.143 4.320 0.000 0.000 0.217 222 A C 2.331 179.796 177.584 -0.199 0.000 1.186 222 A CA 2.010 53.693 52.037 -0.590 0.000 0.624 222 A CB -1.641 17.156 19.000 -0.338 0.000 0.822 222 A HN 0.057 nan 8.150 nan 0.000 0.444 223 V N -0.502 119.368 119.914 -0.073 0.000 2.307 223 V HA -0.205 3.915 4.120 0.000 0.000 0.245 223 V C 2.709 178.720 176.094 -0.138 0.000 1.045 223 V CA 2.362 64.620 62.300 -0.071 0.000 1.024 223 V CB -1.354 30.246 31.823 -0.371 0.000 0.651 223 V HN 0.596 nan 8.190 nan 0.000 0.449 224 T N -0.309 114.212 114.554 -0.055 0.000 2.624 224 T HA -0.328 4.022 4.350 0.000 0.000 0.268 224 T C 1.881 176.588 174.700 0.010 0.000 1.041 224 T CA 2.278 64.420 62.100 0.071 0.000 1.159 224 T CB -0.266 68.669 68.868 0.112 0.000 0.863 224 T HN 0.641 nan 8.240 nan 0.000 0.434 225 E N -0.725 119.460 120.200 -0.024 0.000 2.107 225 E HA -0.129 4.221 4.350 0.000 0.000 0.191 225 E C 2.023 178.630 176.600 0.012 0.000 0.982 225 E CA 0.597 57.003 56.400 0.010 0.000 0.809 225 E CB -0.169 29.574 29.700 0.071 0.000 0.756 225 E HN 0.628 nan 8.360 nan 0.000 0.459 226 Y N 1.176 121.428 120.300 -0.079 0.000 2.114 226 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 226 Y C 1.979 177.786 175.900 -0.155 0.000 1.143 226 Y CA 1.616 59.674 58.100 -0.070 0.000 1.135 226 Y CB -0.138 38.362 38.460 0.067 0.000 0.980 226 Y HN 0.078 nan 8.280 nan 0.000 0.499 227 I N 0.381 120.802 120.570 -0.250 0.000 2.315 227 I HA -0.277 3.893 4.170 0.000 0.000 0.248 227 I C 2.313 178.214 176.117 -0.360 0.000 1.117 227 I CA 1.293 62.316 61.300 -0.462 0.000 1.404 227 I CB -1.443 36.374 38.000 -0.305 0.000 1.071 227 I HN 0.374 nan 8.210 nan 0.000 0.419 228 Q N 0.795 120.519 119.800 -0.127 0.000 2.152 228 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 228 Q C 2.316 178.325 176.000 0.016 0.000 0.985 228 Q CA 1.587 57.417 55.803 0.045 0.000 0.863 228 Q CB -0.268 28.491 28.738 0.035 0.000 0.904 228 Q HN 0.507 nan 8.270 nan 0.000 0.422 229 R N -0.128 120.270 120.500 -0.169 0.000 2.276 229 R HA -0.006 4.334 4.340 0.000 0.000 0.203 229 R C 2.002 178.089 176.300 -0.355 0.000 1.017 229 R CA 0.402 56.381 56.100 -0.202 0.000 1.010 229 R CB 0.226 30.404 30.300 -0.202 0.000 0.900 229 R HN -0.005 nan 8.270 nan 0.000 0.469 230 K N 0.550 120.626 120.400 -0.541 0.000 2.186 230 K HA -0.019 4.301 4.320 0.000 0.000 0.202 230 K C 1.424 177.838 176.600 -0.310 0.000 1.052 230 K CA 1.192 57.109 56.287 -0.617 0.000 0.965 230 K CB 0.238 32.208 32.500 -0.883 0.000 0.746 230 K HN 0.130 nan 8.250 nan 0.000 0.457 231 K N -0.676 119.541 120.400 -0.304 0.000 2.276 231 K HA 0.131 4.451 4.320 0.000 0.000 0.198 231 K C 0.056 176.245 176.600 -0.685 0.000 1.052 231 K CA 0.412 56.439 56.287 -0.433 0.000 0.984 231 K CB 0.363 32.561 32.500 -0.504 0.000 0.836 231 K HN -0.059 nan 8.250 nan 0.000 0.490 232 F N 2.149 122.049 119.950 -0.084 0.000 2.622 232 F HA 0.278 4.805 4.527 0.000 0.000 0.338 232 F C -2.471 173.287 175.800 -0.071 0.000 1.334 232 F CA -2.718 55.247 58.000 -0.057 0.000 1.179 232 F CB 0.739 39.710 39.000 -0.049 0.000 1.471 232 F HN -0.217 nan 8.300 nan 0.000 0.576 233 P HA 0.132 nan 4.420 nan 0.000 0.268 233 P C -2.188 175.135 177.300 0.038 0.000 1.204 233 P CA -1.076 62.028 63.100 0.007 0.000 0.768 233 P CB 1.132 32.827 31.700 -0.009 0.000 0.842 234 P HA -0.119 nan 4.420 nan 0.000 0.216 234 P C 1.016 178.329 177.300 0.021 0.000 1.153 234 P CA 1.305 64.419 63.100 0.023 0.000 0.844 234 P CB -0.164 31.542 31.700 0.010 0.000 0.787 235 D N -0.509 119.901 120.400 0.018 0.000 2.390 235 D HA -0.144 4.496 4.640 0.000 0.000 0.235 235 D C 0.016 176.330 176.300 0.024 0.000 1.040 235 D CA 0.308 54.320 54.000 0.020 0.000 0.923 235 D CB -1.630 39.182 40.800 0.021 0.000 0.886 235 D HN 0.162 nan 8.370 nan 0.000 0.532 236 N N -0.573 118.143 118.700 0.027 0.000 2.713 236 N HA -0.224 4.516 4.740 0.000 0.000 0.251 236 N C -0.370 175.156 175.510 0.027 0.000 1.117 236 N CA 0.687 53.753 53.050 0.028 0.000 0.770 236 N CB -1.087 37.414 38.487 0.024 0.000 1.137 236 N HN 0.494 nan 8.380 nan 0.000 0.566 237 S N -0.478 115.242 115.700 0.033 0.000 2.608 237 S HA 0.591 5.061 4.470 0.000 0.000 0.261 237 S C 0.778 175.403 174.600 0.043 0.000 1.314 237 S CA -0.454 57.771 58.200 0.041 0.000 0.992 237 S CB 1.328 64.564 63.200 0.060 0.000 0.935 237 S HN 0.393 nan 8.310 nan 0.000 0.564 238 A N 1.726 124.573 122.820 0.045 0.000 2.511 238 A HA 0.480 4.800 4.320 0.000 0.000 0.242 238 A C -2.120 175.511 177.584 0.079 0.000 1.069 238 A CA -1.092 50.968 52.037 0.039 0.000 0.763 238 A CB -1.180 17.833 19.000 0.022 0.000 1.001 238 A HN 0.695 nan 8.150 nan 0.000 0.498 239 P HA 0.102 nan 4.420 nan 0.000 0.268 239 P C -0.525 176.904 177.300 0.214 0.000 1.208 239 P CA 0.171 63.316 63.100 0.074 0.000 0.777 239 P CB 0.140 31.816 31.700 -0.039 0.000 0.875 240 Y N 0.483 120.797 120.300 0.022 0.000 2.457 240 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 240 Y C 1.686 177.634 175.900 0.081 0.000 1.240 240 Y CA 0.006 58.160 58.100 0.089 0.000 1.437 240 Y CB -0.339 38.251 38.460 0.216 0.000 1.328 240 Y HN 0.365 nan 8.280 nan 0.000 0.588 241 G N 0.483 109.344 108.800 0.101 0.000 2.444 241 G HA2 0.521 4.481 3.960 0.000 0.000 0.268 241 G HA3 0.521 4.481 3.960 0.000 0.000 0.268 241 G C -1.028 173.767 174.900 -0.176 0.000 1.203 241 G CA -0.380 44.705 45.100 -0.026 0.000 0.835 241 G HN 0.806 nan 8.290 nan 0.000 0.543 242 A N 2.570 125.204 122.820 -0.309 0.000 2.292 242 A HA 0.821 5.141 4.320 0.000 0.000 0.319 242 A C 0.085 177.503 177.584 -0.277 0.000 1.206 242 A CA -0.708 50.958 52.037 -0.619 0.000 0.835 242 A CB 0.866 19.523 19.000 -0.572 0.000 1.164 242 A HN 0.549 nan 8.150 nan 0.000 0.505 243 R N 1.273 121.647 120.500 -0.210 0.000 2.574 243 R HA 0.367 4.707 4.340 0.000 0.000 0.288 243 R C -2.221 174.145 176.300 0.109 0.000 1.004 243 R CA -0.447 55.631 56.100 -0.036 0.000 0.895 243 R CB 1.659 31.951 30.300 -0.014 0.000 1.191 243 R HN 0.742 nan 8.270 nan 0.000 0.444 244 Y N 2.416 122.699 120.300 -0.029 0.000 2.400 244 Y HA 0.169 4.719 4.550 0.000 0.000 0.335 244 Y C 0.635 176.557 175.900 0.036 0.000 1.066 244 Y CA -0.541 57.576 58.100 0.029 0.000 1.285 244 Y CB 1.040 39.509 38.460 0.014 0.000 1.103 244 Y HN 0.352 nan 8.280 nan 0.000 0.490 245 V N 3.560 123.304 119.914 -0.283 0.000 2.358 245 V HA -0.023 4.097 4.120 0.000 0.000 0.246 245 V C 1.779 177.667 176.094 -0.344 0.000 1.047 245 V CA 2.209 64.372 62.300 -0.230 0.000 1.035 245 V CB -0.876 30.855 31.823 -0.154 0.000 0.658 245 V HN 1.187 nan 8.190 nan 0.000 0.452 246 G N -0.221 108.147 108.800 -0.719 0.000 2.176 246 G HA2 -0.229 3.732 3.960 0.000 0.000 0.232 246 G HA3 -0.229 3.732 3.960 0.000 0.000 0.232 246 G C 0.366 175.162 174.900 -0.174 0.000 0.986 246 G CA 0.297 45.097 45.100 -0.500 0.000 0.643 246 G HN 0.688 nan 8.290 nan 0.000 0.522 247 S N -0.089 115.497 115.700 -0.189 0.000 2.596 247 S HA 0.631 5.101 4.470 0.000 0.000 0.318 247 S C 1.319 175.827 174.600 -0.154 0.000 1.097 247 S CA 0.324 58.467 58.200 -0.095 0.000 1.080 247 S CB 0.993 64.150 63.200 -0.071 0.000 0.991 247 S HN 0.375 nan 8.310 nan 0.000 0.471 248 M N 4.839 124.372 119.600 -0.112 0.000 2.080 248 M HA -0.091 4.389 4.480 0.000 0.000 0.260 248 M C 1.302 177.366 176.300 -0.394 0.000 1.068 248 M CA 2.116 57.267 55.300 -0.249 0.000 1.109 248 M CB -0.305 32.231 32.600 -0.106 0.000 1.342 248 M HN 0.666 nan 8.290 nan 0.000 0.405 249 V N 0.697 120.427 119.914 -0.306 0.000 2.332 249 V HA -0.273 3.847 4.120 0.000 0.000 0.248 249 V C 2.643 178.501 176.094 -0.393 0.000 1.055 249 V CA 1.961 63.994 62.300 -0.444 0.000 1.038 249 V CB -1.540 30.093 31.823 -0.316 0.000 0.651 249 V HN 0.644 nan 8.190 nan 0.000 0.450 250 A N -0.190 122.483 122.820 -0.245 0.000 1.855 250 A HA -0.229 4.091 4.320 0.000 0.000 0.215 250 A C 2.074 179.566 177.584 -0.154 0.000 1.191 250 A CA 1.864 53.811 52.037 -0.149 0.000 0.613 250 A CB -0.667 18.272 19.000 -0.102 0.000 0.829 250 A HN 0.529 nan 8.150 nan 0.000 0.442 251 D N -0.246 120.009 120.400 -0.241 0.000 2.123 251 D HA -0.113 4.527 4.640 0.000 0.000 0.196 251 D C 2.076 178.194 176.300 -0.303 0.000 0.992 251 D CA 1.553 55.409 54.000 -0.239 0.000 0.833 251 D CB -0.260 40.364 40.800 -0.294 0.000 0.954 251 D HN 0.220 nan 8.370 nan 0.000 0.455 252 V N 0.531 120.154 119.914 -0.486 0.000 2.379 252 V HA -0.219 3.901 4.120 0.000 0.000 0.245 252 V C 2.303 178.270 176.094 -0.212 0.000 1.044 252 V CA 1.514 63.574 62.300 -0.400 0.000 1.036 252 V CB -0.503 31.022 31.823 -0.496 0.000 0.664 252 V HN 0.198 nan 8.190 nan 0.000 0.453 253 H N 0.607 119.486 119.070 -0.318 0.000 2.319 253 H HA -0.175 4.381 4.556 0.000 0.000 0.299 253 H C 2.480 177.760 175.328 -0.080 0.000 1.092 253 H CA 2.314 58.292 56.048 -0.118 0.000 1.302 253 H CB -0.119 29.607 29.762 -0.060 0.000 1.373 253 H HN 0.185 nan 8.280 nan 0.000 0.497 254 R N -0.522 119.932 120.500 -0.076 0.000 2.091 254 R HA -0.139 4.201 4.340 0.000 0.000 0.238 254 R C 1.903 178.174 176.300 -0.050 0.000 1.136 254 R CA 1.970 58.039 56.100 -0.052 0.000 0.959 254 R CB -0.359 29.984 30.300 0.072 0.000 0.856 254 R HN 0.407 nan 8.270 nan 0.000 0.437 255 T N 1.811 116.342 114.554 -0.037 0.000 2.746 255 T HA -0.174 4.176 4.350 0.000 0.000 0.267 255 T C 1.704 176.378 174.700 -0.042 0.000 1.039 255 T CA 1.283 63.386 62.100 0.006 0.000 1.142 255 T CB -0.265 68.625 68.868 0.037 0.000 0.866 255 T HN 0.159 nan 8.240 nan 0.000 0.444 256 L N 1.104 122.262 121.223 -0.107 0.000 2.012 256 L HA -0.056 4.284 4.340 0.000 0.000 0.210 256 L C 2.366 179.115 176.870 -0.202 0.000 1.073 256 L CA 1.634 56.396 54.840 -0.131 0.000 0.748 256 L CB -0.548 41.437 42.059 -0.123 0.000 0.891 256 L HN 0.094 nan 8.230 nan 0.000 0.431 257 V N -1.916 117.787 119.914 -0.352 0.000 2.446 257 V HA -0.173 3.947 4.120 0.000 0.000 0.244 257 V C 1.728 177.591 176.094 -0.386 0.000 1.039 257 V CA 1.209 63.226 62.300 -0.473 0.000 1.045 257 V CB -0.541 30.824 31.823 -0.763 0.000 0.681 257 V HN 0.397 nan 8.190 nan 0.000 0.459 258 Y N 0.429 120.669 120.300 -0.101 0.000 2.449 258 Y HA 0.546 5.096 4.550 0.000 0.000 0.254 258 Y C 1.437 177.301 175.900 -0.059 0.000 1.140 258 Y CA -0.032 58.024 58.100 -0.073 0.000 1.272 258 Y CB -0.107 38.313 38.460 -0.067 0.000 1.114 258 Y HN 0.316 nan 8.280 nan 0.000 0.525 259 G N -0.129 108.714 108.800 0.072 0.000 2.855 259 G HA2 0.286 4.246 3.960 0.000 0.000 0.352 259 G HA3 0.286 4.246 3.960 0.000 0.000 0.352 259 G C 0.278 175.224 174.900 0.077 0.000 1.415 259 G CA -0.261 44.873 45.100 0.056 0.000 0.871 259 G HN 1.177 nan 8.290 nan 0.000 0.543 260 G N -1.302 107.556 108.800 0.096 0.000 2.428 260 G HA2 0.377 4.337 3.960 0.000 0.000 0.202 260 G HA3 0.377 4.337 3.960 0.000 0.000 0.202 260 G C -0.388 174.638 174.900 0.211 0.000 1.247 260 G CA 0.190 45.389 45.100 0.165 0.000 1.020 260 G HN 2.283 nan 8.290 nan 0.000 0.529 261 I N -0.423 120.311 120.570 0.274 0.000 2.619 261 I HA 0.747 4.918 4.170 0.000 0.000 0.292 261 I C -1.297 174.989 176.117 0.281 0.000 1.100 261 I CA -1.241 60.209 61.300 0.250 0.000 1.043 261 I CB 1.651 39.811 38.000 0.266 0.000 1.239 261 I HN 0.799 nan 8.210 nan 0.000 0.420 262 F N 8.202 128.191 119.950 0.065 0.000 2.495 262 F HA 0.773 5.300 4.527 0.000 0.000 0.327 262 F C -1.893 173.903 175.800 -0.006 0.000 1.103 262 F CA -0.681 57.358 58.000 0.066 0.000 0.949 262 F CB 1.447 40.486 39.000 0.065 0.000 1.142 262 F HN 0.194 nan 8.300 nan 0.000 0.457 263 L N 7.097 127.807 121.223 -0.855 0.000 2.409 263 L HA 0.355 4.695 4.340 0.000 0.000 0.272 263 L C -1.620 174.744 176.870 -0.844 0.000 0.980 263 L CA -0.642 53.751 54.840 -0.744 0.000 0.826 263 L CB 1.605 43.345 42.059 -0.532 0.000 1.268 263 L HN 0.565 nan 8.230 nan 0.000 0.407 264 Y N 4.762 124.695 120.300 -0.611 0.000 2.748 264 Y HA 0.515 5.065 4.550 0.000 0.000 0.359 264 Y C -2.524 173.274 175.900 -0.169 0.000 1.030 264 Y CA -2.490 55.439 58.100 -0.285 0.000 1.169 264 Y CB 0.962 39.361 38.460 -0.102 0.000 1.127 264 Y HN 0.394 nan 8.280 nan 0.000 0.644 265 P HA 0.400 nan 4.420 nan 0.000 0.280 265 P C -0.516 176.851 177.300 0.111 0.000 1.272 265 P CA -0.472 62.620 63.100 -0.013 0.000 0.819 265 P CB 1.277 32.901 31.700 -0.126 0.000 1.122 266 A N 1.536 124.416 122.820 0.099 0.000 2.406 266 A HA 0.434 4.754 4.320 0.000 0.000 0.243 266 A C 0.476 178.145 177.584 0.143 0.000 1.082 266 A CA 0.265 52.375 52.037 0.122 0.000 0.786 266 A CB -0.862 18.206 19.000 0.113 0.000 1.029 266 A HN 0.845 nan 8.150 nan 0.000 0.495 267 N N -0.841 117.940 118.700 0.135 0.000 3.506 267 N HA 0.378 5.118 4.740 0.000 0.000 0.331 267 N C -0.141 175.425 175.510 0.093 0.000 1.631 267 N CA -0.645 52.486 53.050 0.135 0.000 0.786 267 N CB 0.354 38.948 38.487 0.178 0.000 2.023 267 N HN 0.249 nan 8.380 nan 0.000 0.621 268 K N -0.321 120.125 120.400 0.078 0.000 2.116 268 K HA 0.076 4.396 4.320 0.000 0.000 0.203 268 K C 1.570 178.192 176.600 0.037 0.000 1.052 268 K CA 0.950 57.267 56.287 0.050 0.000 0.952 268 K CB -0.048 32.476 32.500 0.040 0.000 0.729 268 K HN 0.510 nan 8.250 nan 0.000 0.446 269 K N 0.322 120.742 120.400 0.033 0.000 2.103 269 K HA 0.043 4.363 4.320 0.000 0.000 0.204 269 K C -0.226 176.390 176.600 0.026 0.000 1.052 269 K CA 1.003 57.300 56.287 0.016 0.000 0.945 269 K CB 0.292 32.787 32.500 -0.007 0.000 0.722 269 K HN -0.071 nan 8.250 nan 0.000 0.443 270 S N 2.361 118.089 115.700 0.047 0.000 2.399 270 S HA 0.226 4.696 4.470 0.000 0.000 0.215 270 S C -2.268 172.369 174.600 0.062 0.000 1.456 270 S CA -1.167 57.063 58.200 0.051 0.000 1.199 270 S CB 1.796 65.036 63.200 0.065 0.000 1.063 270 S HN 0.217 nan 8.310 nan 0.000 0.476 271 P HA 0.027 nan 4.420 nan 0.000 0.234 271 P C -0.004 177.327 177.300 0.053 0.000 1.167 271 P CA 0.731 63.864 63.100 0.056 0.000 0.763 271 P CB -0.069 31.658 31.700 0.044 0.000 0.835 272 N N -0.769 117.955 118.700 0.040 0.000 2.238 272 N HA 0.315 5.055 4.740 0.000 0.000 0.235 272 N C 0.755 176.277 175.510 0.020 0.000 1.209 272 N CA 0.381 53.446 53.050 0.025 0.000 0.879 272 N CB 0.834 39.326 38.487 0.009 0.000 1.136 272 N HN 0.046 nan 8.380 nan 0.000 0.517 273 G N 1.120 109.948 108.800 0.047 0.000 2.645 273 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 273 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 273 G C 0.232 175.120 174.900 -0.019 0.000 1.331 273 G CA -0.096 45.036 45.100 0.054 0.000 0.890 273 G HN 0.133 nan 8.290 nan 0.000 0.572 274 K N -1.169 119.132 120.400 -0.166 0.000 2.380 274 K HA 0.292 4.613 4.320 0.000 0.000 0.200 274 K C 1.480 177.911 176.600 -0.283 0.000 1.201 274 K CA 0.133 56.254 56.287 -0.277 0.000 0.916 274 K CB -0.010 32.144 32.500 -0.577 0.000 1.187 274 K HN 0.493 nan 8.250 nan 0.000 0.498 275 L N 3.540 124.557 121.223 -0.343 0.000 2.461 275 L HA 0.139 4.479 4.340 0.000 0.000 0.272 275 L C 0.497 177.284 176.870 -0.138 0.000 1.197 275 L CA -0.269 54.452 54.840 -0.199 0.000 0.836 275 L CB 0.310 42.301 42.059 -0.113 0.000 1.105 275 L HN -0.048 nan 8.230 nan 0.000 0.477 276 R N 2.212 122.620 120.500 -0.153 0.000 2.308 276 R HA 0.104 4.444 4.340 0.000 0.000 0.305 276 R C 0.782 176.896 176.300 -0.310 0.000 1.053 276 R CA -0.608 55.322 56.100 -0.284 0.000 0.957 276 R CB 1.048 31.027 30.300 -0.535 0.000 1.022 276 R HN 0.509 nan 8.270 nan 0.000 0.461 277 L N 4.219 125.295 121.223 -0.245 0.000 1.989 277 L HA -0.186 4.154 4.340 0.000 0.000 0.211 277 L C 1.911 178.674 176.870 -0.179 0.000 1.071 277 L CA 1.901 56.646 54.840 -0.158 0.000 0.749 277 L CB -0.430 41.565 42.059 -0.107 0.000 0.890 277 L HN 0.635 nan 8.230 nan 0.000 0.431 278 L N -1.275 119.769 121.223 -0.298 0.000 2.056 278 L HA -0.190 4.150 4.340 0.000 0.000 0.207 278 L C 1.944 178.804 176.870 -0.016 0.000 1.078 278 L CA 1.760 56.517 54.840 -0.137 0.000 0.749 278 L CB -0.646 41.355 42.059 -0.095 0.000 0.901 278 L HN 0.566 nan 8.230 nan 0.000 0.433 279 Y N -3.488 116.845 120.300 0.054 0.000 2.527 279 Y HA 0.376 4.926 4.550 0.000 0.000 0.247 279 Y C 1.503 177.433 175.900 0.051 0.000 1.138 279 Y CA -0.682 57.456 58.100 0.064 0.000 1.228 279 Y CB -0.307 38.181 38.460 0.047 0.000 1.252 279 Y HN 0.022 nan 8.280 nan 0.000 0.531 280 E N -0.179 120.036 120.200 0.025 0.000 2.419 280 E HA 0.065 4.415 4.350 0.000 0.000 0.197 280 E C 1.433 178.046 176.600 0.021 0.000 0.920 280 E CA 0.818 57.249 56.400 0.052 0.000 1.085 280 E CB -0.255 29.471 29.700 0.043 0.000 1.084 280 E HN 0.316 nan 8.360 nan 0.000 0.490 281 C N 1.491 120.785 119.300 -0.010 0.000 2.473 281 C HA -0.050 4.410 4.460 0.000 0.000 0.279 281 C C 2.453 177.465 174.990 0.037 0.000 1.250 281 C CA 0.939 59.969 59.018 0.020 0.000 1.713 281 C CB -1.254 26.486 27.740 -0.000 0.000 2.066 281 C HN 0.457 nan 8.230 nan 0.000 0.474 282 N N 1.168 119.888 118.700 0.033 0.000 2.025 282 N HA -0.135 4.605 4.740 0.000 0.000 0.194 282 N C -1.018 174.533 175.510 0.068 0.000 1.044 282 N CA 1.582 54.672 53.050 0.066 0.000 0.851 282 N CB -0.916 37.627 38.487 0.095 0.000 1.036 282 N HN 0.407 nan 8.380 nan 0.000 0.422 283 P HA -0.157 nan 4.420 nan 0.000 0.215 283 P C 1.183 178.521 177.300 0.064 0.000 1.157 283 P CA 1.305 64.406 63.100 0.000 0.000 0.874 283 P CB 0.063 31.738 31.700 -0.043 0.000 0.790 284 M N -0.983 118.651 119.600 0.056 0.000 2.117 284 M HA -0.076 4.404 4.480 0.000 0.000 0.262 284 M C 2.140 178.487 176.300 0.078 0.000 1.065 284 M CA 1.730 57.066 55.300 0.059 0.000 1.114 284 M CB -2.156 30.445 32.600 0.002 0.000 1.361 284 M HN -0.111 nan 8.290 nan 0.000 0.408 285 A N -1.137 121.734 122.820 0.085 0.000 1.908 285 A HA -0.229 4.091 4.320 0.000 0.000 0.218 285 A C 2.226 179.870 177.584 0.101 0.000 1.181 285 A CA 1.535 53.622 52.037 0.084 0.000 0.627 285 A CB -1.130 17.919 19.000 0.082 0.000 0.818 285 A HN 0.520 nan 8.150 nan 0.000 0.445 286 Y N 0.224 120.522 120.300 -0.004 0.000 2.163 286 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 286 Y C 2.407 178.298 175.900 -0.015 0.000 1.136 286 Y CA 1.851 59.942 58.100 -0.016 0.000 1.147 286 Y CB -0.216 38.218 38.460 -0.045 0.000 0.987 286 Y HN 0.072 nan 8.280 nan 0.000 0.509 287 V N 0.429 120.402 119.914 0.099 0.000 2.252 287 V HA -0.428 3.692 4.120 0.000 0.000 0.249 287 V C 2.444 178.519 176.094 -0.032 0.000 1.056 287 V CA 2.231 64.544 62.300 0.023 0.000 1.022 287 V CB -0.695 31.198 31.823 0.116 0.000 0.641 287 V HN 0.471 nan 8.190 nan 0.000 0.445 288 M N -0.662 118.939 119.600 0.003 0.000 2.082 288 M HA -0.216 4.264 4.480 0.000 0.000 0.258 288 M C 2.193 178.465 176.300 -0.046 0.000 1.069 288 M CA 1.848 57.143 55.300 -0.008 0.000 1.102 288 M CB -1.196 31.414 32.600 0.018 0.000 1.336 288 M HN 0.483 nan 8.290 nan 0.000 0.404 289 E N -0.419 119.734 120.200 -0.079 0.000 2.107 289 E HA -0.142 4.209 4.350 0.000 0.000 0.191 289 E C 1.966 178.476 176.600 -0.151 0.000 0.982 289 E CA 0.616 56.955 56.400 -0.102 0.000 0.809 289 E CB 0.022 29.662 29.700 -0.099 0.000 0.756 289 E HN 0.329 nan 8.360 nan 0.000 0.459 290 K N 0.475 120.727 120.400 -0.246 0.000 2.209 290 K HA -0.065 4.256 4.320 0.000 0.000 0.204 290 K C 1.635 178.163 176.600 -0.120 0.000 1.048 290 K CA 0.825 56.977 56.287 -0.225 0.000 0.940 290 K CB -0.117 32.193 32.500 -0.316 0.000 0.729 290 K HN 0.048 nan 8.250 nan 0.000 0.451 291 A N -0.107 122.656 122.820 -0.094 0.000 2.275 291 A HA 0.349 4.669 4.320 0.000 0.000 0.212 291 A C 1.204 178.760 177.584 -0.046 0.000 1.201 291 A CA 0.746 52.745 52.037 -0.062 0.000 0.843 291 A CB -0.137 18.833 19.000 -0.051 0.000 0.873 291 A HN 0.323 nan 8.150 nan 0.000 0.492 292 G N -1.868 106.903 108.800 -0.048 0.000 2.136 292 G HA2 -0.030 3.931 3.960 0.000 0.000 0.242 292 G HA3 -0.030 3.931 3.960 0.000 0.000 0.242 292 G C 0.676 175.567 174.900 -0.016 0.000 0.989 292 G CA 0.398 45.480 45.100 -0.030 0.000 0.682 292 G HN 1.313 nan 8.290 nan 0.000 0.522 293 G N -1.292 107.498 108.800 -0.017 0.000 2.702 293 G HA2 0.838 4.798 3.960 0.000 0.000 0.254 293 G HA3 0.838 4.798 3.960 0.000 0.000 0.254 293 G C -0.207 174.693 174.900 0.001 0.000 1.380 293 G CA -0.735 44.365 45.100 0.001 0.000 1.042 293 G HN 0.432 nan 8.290 nan 0.000 0.557 294 M N -0.991 118.616 119.600 0.013 0.000 2.618 294 M HA 0.629 5.109 4.480 0.000 0.000 0.281 294 M C -1.125 175.184 176.300 0.015 0.000 1.267 294 M CA -0.815 54.492 55.300 0.012 0.000 0.845 294 M CB 2.852 35.461 32.600 0.015 0.000 1.732 294 M HN 0.720 nan 8.290 nan 0.000 0.461 295 A N 1.085 123.911 122.820 0.011 0.000 2.465 295 A HA 0.751 5.071 4.320 0.000 0.000 0.292 295 A C -1.139 176.441 177.584 -0.006 0.000 1.041 295 A CA -0.546 51.496 52.037 0.009 0.000 0.718 295 A CB 1.890 20.909 19.000 0.031 0.000 1.266 295 A HN 0.711 nan 8.150 nan 0.000 0.403 296 T N 0.162 114.694 114.554 -0.037 0.000 2.903 296 T HA 0.567 4.917 4.350 0.000 0.000 0.299 296 T C 1.071 175.718 174.700 -0.088 0.000 1.093 296 T CA 0.487 62.554 62.100 -0.054 0.000 1.002 296 T CB 1.463 70.300 68.868 -0.053 0.000 1.127 296 T HN 1.338 nan 8.240 nan 0.000 0.488 297 T N 0.124 114.626 114.554 -0.086 0.000 3.100 297 T HA 0.407 4.757 4.350 0.000 0.000 0.253 297 T C 1.635 176.226 174.700 -0.182 0.000 1.118 297 T CA 1.102 63.144 62.100 -0.096 0.000 1.058 297 T CB -0.142 68.694 68.868 -0.053 0.000 0.953 297 T HN 1.457 nan 8.240 nan 0.000 0.515 298 G N 1.757 110.392 108.800 -0.275 0.000 2.490 298 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 298 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 298 G C 0.975 175.503 174.900 -0.621 0.000 1.151 298 G CA 0.266 44.923 45.100 -0.737 0.000 0.684 298 G HN 0.509 nan 8.290 nan 0.000 0.518 299 K N 1.162 121.418 120.400 -0.241 0.000 2.308 299 K HA 0.318 4.638 4.320 0.000 0.000 0.197 299 K C 0.856 177.447 176.600 -0.015 0.000 1.049 299 K CA 1.160 57.430 56.287 -0.028 0.000 0.991 299 K CB 0.322 32.854 32.500 0.054 0.000 0.836 299 K HN 0.757 nan 8.250 nan 0.000 0.500 300 E N -0.800 119.378 120.200 -0.037 0.000 2.429 300 E HA 0.455 4.805 4.350 0.000 0.000 0.280 300 E C -1.569 175.020 176.600 -0.019 0.000 1.068 300 E CA -1.117 55.275 56.400 -0.014 0.000 0.837 300 E CB 0.868 30.570 29.700 0.003 0.000 1.357 300 E HN -0.067 nan 8.360 nan 0.000 0.455 301 A N 1.135 123.954 122.820 -0.002 0.000 2.511 301 A HA 0.234 4.554 4.320 0.000 0.000 0.242 301 A C 1.236 178.827 177.584 0.011 0.000 1.069 301 A CA -0.077 51.963 52.037 0.006 0.000 0.763 301 A CB 0.367 19.378 19.000 0.019 0.000 1.001 301 A HN 0.512 nan 8.150 nan 0.000 0.498 302 V N 3.311 123.232 119.914 0.012 0.000 2.282 302 V HA -0.296 3.824 4.120 0.000 0.000 0.249 302 V C 2.345 178.464 176.094 0.040 0.000 1.057 302 V CA 2.411 64.723 62.300 0.021 0.000 1.032 302 V CB -0.986 30.853 31.823 0.026 0.000 0.645 302 V HN 0.827 nan 8.190 nan 0.000 0.447 303 L N -0.181 121.077 121.223 0.059 0.000 2.353 303 L HA -0.135 4.205 4.340 0.000 0.000 0.220 303 L C 1.654 178.568 176.870 0.072 0.000 1.133 303 L CA 1.033 55.925 54.840 0.087 0.000 0.798 303 L CB -0.552 41.574 42.059 0.112 0.000 0.922 303 L HN 0.365 nan 8.230 nan 0.000 0.445 304 D N -0.715 119.714 120.400 0.048 0.000 2.339 304 D HA 0.079 4.719 4.640 0.000 0.000 0.217 304 D C 0.469 176.785 176.300 0.026 0.000 1.050 304 D CA 0.237 54.260 54.000 0.038 0.000 0.856 304 D CB 0.467 41.285 40.800 0.030 0.000 0.922 304 D HN -0.001 nan 8.370 nan 0.000 0.518 305 V N 1.876 121.804 119.914 0.023 0.000 2.508 305 V HA 0.104 4.224 4.120 0.000 0.000 0.281 305 V C 0.660 176.756 176.094 0.004 0.000 1.041 305 V CA -0.283 62.023 62.300 0.010 0.000 1.016 305 V CB 1.184 33.008 31.823 0.003 0.000 0.984 305 V HN -0.050 nan 8.190 nan 0.000 0.478 306 I N 8.388 128.955 120.570 -0.004 0.000 2.291 306 I HA 0.299 4.469 4.170 0.000 0.000 0.290 306 I C -1.897 174.204 176.117 -0.028 0.000 1.050 306 I CA -1.691 59.599 61.300 -0.016 0.000 1.245 306 I CB 1.319 39.311 38.000 -0.013 0.000 1.405 306 I HN 0.485 nan 8.210 nan 0.000 0.478 307 P HA 0.092 nan 4.420 nan 0.000 0.271 307 P C 0.496 177.765 177.300 -0.051 0.000 1.216 307 P CA -0.152 62.916 63.100 -0.054 0.000 0.771 307 P CB 0.916 32.569 31.700 -0.078 0.000 0.864 308 T N -1.899 112.629 114.554 -0.044 0.000 2.990 308 T HA 0.146 4.496 4.350 0.000 0.000 0.249 308 T C 0.164 174.838 174.700 -0.043 0.000 1.039 308 T CA 0.206 62.284 62.100 -0.036 0.000 1.036 308 T CB -0.003 68.851 68.868 -0.023 0.000 0.994 308 T HN 0.382 nan 8.240 nan 0.000 0.489 309 D N 0.400 120.768 120.400 -0.053 0.000 2.780 309 D HA 0.426 5.066 4.640 0.000 0.000 0.242 309 D C 1.137 177.371 176.300 -0.108 0.000 1.135 309 D CA -0.931 53.030 54.000 -0.064 0.000 0.859 309 D CB 1.629 42.409 40.800 -0.034 0.000 1.530 309 D HN 0.201 nan 8.370 nan 0.000 0.493 310 I N 0.771 121.237 120.570 -0.174 0.000 2.361 310 I HA -0.080 4.090 4.170 0.000 0.000 0.251 310 I C 0.756 176.667 176.117 -0.343 0.000 1.133 310 I CA 1.144 62.277 61.300 -0.278 0.000 1.413 310 I CB -0.129 37.659 38.000 -0.352 0.000 1.073 310 I HN 0.341 nan 8.210 nan 0.000 0.424 311 H N 2.213 121.264 119.070 -0.032 0.000 2.505 311 H HA 0.216 4.772 4.556 0.000 0.000 0.289 311 H C 0.337 175.617 175.328 -0.081 0.000 1.052 311 H CA -0.202 55.825 56.048 -0.035 0.000 1.156 311 H CB -0.289 29.477 29.762 0.007 0.000 1.507 311 H HN 0.633 nan 8.280 nan 0.000 0.548 312 Q N 1.403 121.186 119.800 -0.028 0.000 2.361 312 Q HA 0.130 4.470 4.340 0.000 0.000 0.276 312 Q C -0.413 175.544 176.000 -0.071 0.000 1.022 312 Q CA -0.123 55.657 55.803 -0.038 0.000 0.898 312 Q CB 1.126 29.837 28.738 -0.044 0.000 1.246 312 Q HN 0.222 nan 8.270 nan 0.000 0.410 313 R N 1.146 121.615 120.500 -0.051 0.000 2.543 313 R HA 0.741 5.081 4.340 0.000 0.000 0.268 313 R C -0.897 175.371 176.300 -0.053 0.000 1.067 313 R CA -0.160 55.901 56.100 -0.065 0.000 1.142 313 R CB 1.496 31.766 30.300 -0.050 0.000 1.110 313 R HN 0.786 nan 8.270 nan 0.000 0.549 314 A N 2.019 124.807 122.820 -0.055 0.000 2.520 314 A HA 0.572 4.892 4.320 0.000 0.000 0.298 314 A C -2.697 174.876 177.584 -0.019 0.000 1.051 314 A CA -1.863 50.155 52.037 -0.032 0.000 0.690 314 A CB 1.711 20.691 19.000 -0.034 0.000 1.281 314 A HN 0.392 nan 8.150 nan 0.000 0.402 315 P HA 0.395 nan 4.420 nan 0.000 0.275 315 P C -0.726 176.563 177.300 -0.019 0.000 1.227 315 P CA -0.178 62.925 63.100 0.004 0.000 0.781 315 P CB 1.302 33.004 31.700 0.003 0.000 0.906 316 V N 4.540 124.443 119.914 -0.019 0.000 2.686 316 V HA 0.628 4.748 4.120 0.000 0.000 0.306 316 V C -1.447 174.568 176.094 -0.133 0.000 1.065 316 V CA -0.718 61.566 62.300 -0.027 0.000 0.894 316 V CB 1.451 33.320 31.823 0.077 0.000 1.004 316 V HN 0.247 nan 8.190 nan 0.000 0.424 317 I N 7.714 128.173 120.570 -0.185 0.000 2.534 317 I HA 0.750 4.921 4.170 0.000 0.000 0.288 317 I C -0.797 175.238 176.117 -0.137 0.000 1.077 317 I CA -0.303 60.810 61.300 -0.312 0.000 1.051 317 I CB 1.824 39.400 38.000 -0.707 0.000 1.234 317 I HN 0.725 nan 8.210 nan 0.000 0.425 318 L N 3.967 125.172 121.223 -0.030 0.000 2.568 318 L HA 1.161 5.501 4.340 0.000 0.000 0.257 318 L C -0.115 176.806 176.870 0.085 0.000 1.024 318 L CA -0.234 54.635 54.840 0.048 0.000 0.854 318 L CB 1.659 43.780 42.059 0.103 0.000 1.460 318 L HN 0.863 nan 8.230 nan 0.000 0.409 319 G N -0.487 108.355 108.800 0.069 0.000 2.260 319 G HA2 0.176 4.136 3.960 0.000 0.000 0.250 319 G HA3 0.176 4.136 3.960 0.000 0.000 0.250 319 G C -1.051 173.887 174.900 0.063 0.000 1.340 319 G CA -0.391 44.756 45.100 0.079 0.000 1.056 319 G HN 0.900 nan 8.290 nan 0.000 0.471 320 S N 2.984 118.731 115.700 0.078 0.000 2.558 320 S HA 0.294 4.764 4.470 0.000 0.000 0.293 320 S C -0.728 173.915 174.600 0.072 0.000 1.292 320 S CA 0.322 58.564 58.200 0.071 0.000 1.063 320 S CB 1.489 64.743 63.200 0.090 0.000 0.831 320 S HN 0.557 nan 8.310 nan 0.000 0.499 321 P HA -0.102 nan 4.420 nan 0.000 0.216 321 P C 0.599 177.940 177.300 0.068 0.000 1.153 321 P CA 1.063 64.193 63.100 0.050 0.000 0.848 321 P CB 0.083 31.803 31.700 0.035 0.000 0.787 322 D N -0.134 120.314 120.400 0.081 0.000 2.178 322 D HA -0.134 4.506 4.640 0.000 0.000 0.201 322 D C 1.692 178.075 176.300 0.139 0.000 0.980 322 D CA 0.999 55.059 54.000 0.099 0.000 0.842 322 D CB -0.576 40.285 40.800 0.102 0.000 0.948 322 D HN 0.208 nan 8.370 nan 0.000 0.472 323 D N 0.033 120.534 120.400 0.169 0.000 2.091 323 D HA -0.075 4.565 4.640 0.000 0.000 0.199 323 D C 2.363 178.750 176.300 0.146 0.000 0.980 323 D CA 0.511 54.651 54.000 0.233 0.000 0.831 323 D CB -0.229 40.753 40.800 0.304 0.000 0.987 323 D HN 0.055 nan 8.370 nan 0.000 0.460 324 V N 1.828 121.794 119.914 0.087 0.000 2.287 324 V HA -0.241 3.879 4.120 0.000 0.000 0.248 324 V C 2.754 178.889 176.094 0.068 0.000 1.053 324 V CA 1.260 63.584 62.300 0.040 0.000 1.027 324 V CB -0.604 31.232 31.823 0.022 0.000 0.646 324 V HN 0.184 nan 8.190 nan 0.000 0.447 325 L N -0.281 120.981 121.223 0.066 0.000 2.042 325 L HA -0.236 4.104 4.340 0.000 0.000 0.210 325 L C 2.636 179.540 176.870 0.058 0.000 1.076 325 L CA 2.068 56.942 54.840 0.056 0.000 0.749 325 L CB -0.593 41.497 42.059 0.053 0.000 0.893 325 L HN 0.450 nan 8.230 nan 0.000 0.432 326 E N 0.053 120.309 120.200 0.092 0.000 2.077 326 E HA -0.269 4.081 4.350 0.000 0.000 0.193 326 E C 2.168 178.809 176.600 0.069 0.000 0.989 326 E CA 1.206 57.680 56.400 0.123 0.000 0.800 326 E CB -0.101 29.730 29.700 0.219 0.000 0.746 326 E HN 0.383 nan 8.360 nan 0.000 0.452 327 F N 1.379 121.178 119.950 -0.252 0.000 2.126 327 F HA -0.203 4.324 4.527 0.000 0.000 0.299 327 F C 1.915 177.610 175.800 -0.175 0.000 1.096 327 F CA 1.386 59.063 58.000 -0.539 0.000 1.255 327 F CB -0.205 38.303 39.000 -0.820 0.000 0.997 327 F HN -0.004 nan 8.300 nan 0.000 0.479 328 L N 0.115 121.269 121.223 -0.114 0.000 2.083 328 L HA -0.244 4.096 4.340 0.000 0.000 0.209 328 L C 2.539 179.360 176.870 -0.082 0.000 1.083 328 L CA 1.411 56.189 54.840 -0.103 0.000 0.752 328 L CB -0.742 41.322 42.059 0.008 0.000 0.899 328 L HN 0.108 nan 8.230 nan 0.000 0.433 329 K N -0.196 120.170 120.400 -0.056 0.000 2.015 329 K HA -0.222 4.098 4.320 0.000 0.000 0.216 329 K C 1.981 178.549 176.600 -0.053 0.000 1.052 329 K CA 1.952 58.221 56.287 -0.029 0.000 0.937 329 K CB -0.312 32.191 32.500 0.006 0.000 0.719 329 K HN 0.111 nan 8.250 nan 0.000 0.446 330 V N 0.168 120.024 119.914 -0.097 0.000 2.427 330 V HA -0.235 3.885 4.120 0.000 0.000 0.248 330 V C 1.963 178.007 176.094 -0.085 0.000 1.051 330 V CA 1.561 63.825 62.300 -0.060 0.000 1.048 330 V CB -0.569 31.234 31.823 -0.034 0.000 0.666 330 V HN 0.313 nan 8.190 nan 0.000 0.456 331 Y N 1.322 121.346 120.300 -0.460 0.000 2.145 331 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 331 Y C 2.565 178.386 175.900 -0.132 0.000 1.145 331 Y CA 2.242 60.110 58.100 -0.388 0.000 1.148 331 Y CB -0.141 37.997 38.460 -0.537 0.000 0.981 331 Y HN 0.290 nan 8.280 nan 0.000 0.507 332 E N 0.151 120.356 120.200 0.009 0.000 2.097 332 E HA -0.292 4.058 4.350 0.000 0.000 0.196 332 E C 2.208 178.755 176.600 -0.088 0.000 1.000 332 E CA 1.745 58.133 56.400 -0.021 0.000 0.804 332 E CB -0.208 29.495 29.700 0.007 0.000 0.740 332 E HN 0.371 nan 8.360 nan 0.000 0.454 333 K N -0.139 120.209 120.400 -0.086 0.000 2.152 333 K HA -0.207 4.114 4.320 0.000 0.000 0.206 333 K C 1.101 177.515 176.600 -0.310 0.000 1.048 333 K CA 1.637 57.824 56.287 -0.167 0.000 0.933 333 K CB -0.043 32.365 32.500 -0.153 0.000 0.721 333 K HN 0.266 nan 8.250 nan 0.000 0.447 334 H N -0.929 118.017 119.070 -0.206 0.000 2.551 334 H HA 0.236 4.792 4.556 0.000 0.000 0.271 334 H C 0.681 175.844 175.328 -0.274 0.000 0.984 334 H CA 0.400 56.314 56.048 -0.223 0.000 1.164 334 H CB 0.840 30.457 29.762 -0.242 0.000 1.437 334 H HN 0.185 nan 8.280 nan 0.000 0.550 335 S N -0.813 114.763 115.700 -0.208 0.000 4.158 335 S HA -0.129 4.341 4.470 0.000 0.000 0.621 335 S C 0.509 174.948 174.600 -0.268 0.000 1.867 335 S CA 0.913 59.004 58.200 -0.183 0.000 4.249 335 S CB -1.396 61.739 63.200 -0.109 0.000 0.202 335 S HN 0.835 nan 8.310 nan 0.000 0.457 336 A N 0.000 122.695 122.820 -0.209 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486