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_L 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 0.000 176.314 176.300 0.023 0.000 2.045 9 D CA 0.000 54.011 54.000 0.018 0.000 0.868 9 D CB 0.000 40.813 40.800 0.022 0.000 0.688 10 V N 1.436 121.369 119.914 0.031 0.000 2.487 10 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 10 V C -1.260 174.872 176.094 0.063 0.000 1.028 10 V CA -0.288 62.036 62.300 0.040 0.000 0.860 10 V CB 1.401 33.244 31.823 0.034 0.000 0.991 10 V HN 0.492 nan 8.190 nan 0.000 0.427 11 N N 2.785 121.536 118.700 0.085 0.000 2.312 11 N HA 0.663 5.403 4.740 -0.000 0.000 0.296 11 N C -0.678 174.944 175.510 0.186 0.000 1.193 11 N CA -0.028 53.105 53.050 0.138 0.000 0.773 11 N CB 2.756 41.349 38.487 0.177 0.000 1.435 11 N HN 0.893 nan 8.380 nan 0.000 0.484 12 T N -1.662 113.030 114.554 0.229 0.000 2.910 12 T HA 0.313 4.663 4.350 -0.000 0.000 0.287 12 T C 1.269 176.160 174.700 0.318 0.000 1.050 12 T CA -0.647 61.611 62.100 0.263 0.000 1.011 12 T CB 1.196 70.163 68.868 0.165 0.000 1.195 12 T HN 0.215 nan 8.240 nan 0.000 0.540 13 L N 1.072 122.401 121.223 0.177 0.000 1.989 13 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 13 L C 2.611 179.487 176.870 0.010 0.000 1.071 13 L CA 2.416 57.123 54.840 -0.221 0.000 0.749 13 L CB -1.550 40.227 42.059 -0.469 0.000 0.890 13 L HN 0.969 nan 8.230 nan 0.000 0.431 14 T N -0.332 114.248 114.554 0.044 0.000 2.607 14 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 14 T C 1.979 176.728 174.700 0.081 0.000 1.049 14 T CA 2.080 64.207 62.100 0.046 0.000 1.162 14 T CB -0.362 68.529 68.868 0.039 0.000 0.863 14 T HN 0.361 nan 8.240 nan 0.000 0.424 15 R N -0.032 120.534 120.500 0.109 0.000 2.105 15 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 15 R C 2.172 178.549 176.300 0.128 0.000 1.135 15 R CA 1.550 57.711 56.100 0.101 0.000 0.967 15 R CB -0.615 29.750 30.300 0.108 0.000 0.861 15 R HN 0.446 nan 8.270 nan 0.000 0.442 16 F N 0.303 120.298 119.950 0.076 0.000 2.026 16 F HA -0.230 4.296 4.527 -0.000 0.000 0.296 16 F C 1.949 177.778 175.800 0.048 0.000 1.133 16 F CA 1.945 60.007 58.000 0.104 0.000 1.188 16 F CB -0.659 38.485 39.000 0.241 0.000 0.968 16 F HN -0.156 nan 8.300 nan 0.000 0.476 17 V N 1.110 121.131 119.914 0.179 0.000 2.392 17 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 17 V C 2.431 178.481 176.094 -0.073 0.000 1.059 17 V CA 2.313 64.627 62.300 0.023 0.000 1.051 17 V CB -0.623 31.238 31.823 0.063 0.000 0.658 17 V HN 0.466 nan 8.190 nan 0.000 0.455 18 M N -0.938 118.639 119.600 -0.038 0.000 2.159 18 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 18 M C 2.165 178.422 176.300 -0.071 0.000 1.063 18 M CA 1.752 57.026 55.300 -0.042 0.000 1.110 18 M CB -0.477 32.114 32.600 -0.016 0.000 1.374 18 M HN 0.425 nan 8.290 nan 0.000 0.411 19 E N -0.022 120.114 120.200 -0.106 0.000 2.072 19 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 19 E C 1.950 178.457 176.600 -0.155 0.000 0.982 19 E CA 0.680 57.010 56.400 -0.118 0.000 0.803 19 E CB -0.064 29.564 29.700 -0.120 0.000 0.755 19 E HN 0.412 nan 8.360 nan 0.000 0.453 20 E N 0.514 120.564 120.200 -0.250 0.000 2.118 20 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 20 E C 2.185 178.718 176.600 -0.111 0.000 0.992 20 E CA 1.102 57.372 56.400 -0.218 0.000 0.804 20 E CB -0.523 28.999 29.700 -0.298 0.000 0.741 20 E HN 0.359 nan 8.360 nan 0.000 0.458 21 G N 1.152 109.897 108.800 -0.092 0.000 2.418 21 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 21 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 21 G C 1.717 176.594 174.900 -0.037 0.000 1.158 21 G CA 0.656 45.727 45.100 -0.049 0.000 0.771 21 G HN 0.210 nan 8.290 nan 0.000 0.545 22 R N 0.236 120.709 120.500 -0.044 0.000 2.092 22 R HA 0.059 4.399 4.340 -0.000 0.000 0.231 22 R C 2.612 178.894 176.300 -0.031 0.000 1.119 22 R CA 1.078 57.158 56.100 -0.032 0.000 0.970 22 R CB -0.212 30.069 30.300 -0.033 0.000 0.864 22 R HN 0.268 nan 8.270 nan 0.000 0.440 23 K N 0.602 120.976 120.400 -0.043 0.000 2.001 23 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 23 K C 1.999 178.585 176.600 -0.022 0.000 1.050 23 K CA 1.743 58.009 56.287 -0.036 0.000 0.934 23 K CB -0.213 32.256 32.500 -0.051 0.000 0.718 23 K HN 0.150 nan 8.250 nan 0.000 0.443 24 A N 0.824 123.632 122.820 -0.020 0.000 2.235 24 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 24 A C 0.214 177.799 177.584 0.001 0.000 1.172 24 A CA 0.307 52.341 52.037 -0.004 0.000 0.786 24 A CB -0.311 18.691 19.000 0.003 0.000 0.804 24 A HN 0.373 nan 8.150 nan 0.000 0.479 25 R N -1.078 119.419 120.500 -0.004 0.000 3.322 25 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 25 R C 0.818 177.123 176.300 0.008 0.000 0.987 25 R CA 0.154 56.254 56.100 -0.000 0.000 0.666 25 R CB -2.176 28.124 30.300 -0.000 0.000 1.072 25 R HN 0.647 nan 8.270 nan 0.000 0.447 26 G N -0.509 108.299 108.800 0.014 0.000 2.531 26 G HA2 0.203 4.163 3.960 -0.000 0.000 0.253 26 G HA3 0.203 4.163 3.960 -0.000 0.000 0.253 26 G C 1.121 176.038 174.900 0.028 0.000 1.439 26 G CA 0.157 45.274 45.100 0.028 0.000 1.056 26 G HN 0.219 nan 8.290 nan 0.000 0.555 27 T N -1.998 112.584 114.554 0.045 0.000 2.937 27 T HA 0.307 4.657 4.350 -0.000 0.000 0.260 27 T C 1.828 176.550 174.700 0.037 0.000 1.051 27 T CA 1.430 63.555 62.100 0.042 0.000 1.141 27 T CB 0.071 68.976 68.868 0.062 0.000 0.879 27 T HN 1.931 nan 8.240 nan 0.000 0.459 28 G N 1.022 109.848 108.800 0.044 0.000 2.218 28 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 28 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 28 G C 0.829 175.748 174.900 0.031 0.000 0.994 28 G CA 0.292 45.406 45.100 0.022 0.000 0.637 28 G HN 0.467 nan 8.290 nan 0.000 0.505 29 E N -0.276 119.976 120.200 0.086 0.000 2.049 29 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 29 E C 2.501 179.095 176.600 -0.010 0.000 1.007 29 E CA 1.513 57.987 56.400 0.124 0.000 0.809 29 E CB -0.102 29.788 29.700 0.317 0.000 0.749 29 E HN 0.488 nan 8.360 nan 0.000 0.450 30 L N 1.199 122.367 121.223 -0.093 0.000 2.046 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.329 179.077 176.870 -0.204 0.000 1.077 30 L CA 1.877 56.498 54.840 -0.365 0.000 0.747 30 L CB -0.727 41.163 42.059 -0.282 0.000 0.896 30 L HN 0.027 nan 8.230 nan 0.000 0.432 31 T N -0.795 113.699 114.554 -0.100 0.000 2.652 31 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 31 T C 1.851 176.503 174.700 -0.080 0.000 1.039 31 T CA 1.933 63.988 62.100 -0.076 0.000 1.153 31 T CB -0.167 68.676 68.868 -0.042 0.000 0.863 31 T HN 0.462 nan 8.240 nan 0.000 0.428 32 Q N -0.118 119.647 119.800 -0.059 0.000 2.084 32 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 32 Q C 2.358 178.313 176.000 -0.075 0.000 0.978 32 Q CA 0.879 56.656 55.803 -0.045 0.000 0.844 32 Q CB -0.284 28.451 28.738 -0.004 0.000 0.898 32 Q HN 0.293 nan 8.270 nan 0.000 0.426 33 L N 0.915 122.069 121.223 -0.115 0.000 1.990 33 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 33 L C 2.032 178.776 176.870 -0.211 0.000 1.072 33 L CA 1.790 56.529 54.840 -0.168 0.000 0.755 33 L CB -0.991 40.897 42.059 -0.286 0.000 0.889 33 L HN 0.345 nan 8.230 nan 0.000 0.432 34 L N -0.322 120.767 121.223 -0.225 0.000 2.083 34 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 34 L C 2.471 179.218 176.870 -0.205 0.000 1.083 34 L CA 1.554 56.245 54.840 -0.248 0.000 0.752 34 L CB -0.611 41.328 42.059 -0.200 0.000 0.899 34 L HN 0.508 nan 8.230 nan 0.000 0.433 35 N N -0.427 118.192 118.700 -0.136 0.000 2.084 35 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 35 N C 1.878 177.334 175.510 -0.091 0.000 1.030 35 N CA 1.567 54.561 53.050 -0.092 0.000 0.849 35 N CB 0.170 38.623 38.487 -0.056 0.000 1.012 35 N HN 0.215 nan 8.380 nan 0.000 0.423 36 S N 1.256 116.897 115.700 -0.098 0.000 2.359 36 S HA -0.147 4.322 4.470 -0.000 0.000 0.224 36 S C 1.906 176.425 174.600 -0.134 0.000 1.035 36 S CA 0.785 58.929 58.200 -0.093 0.000 1.018 36 S CB -0.456 62.694 63.200 -0.084 0.000 0.876 36 S HN 0.286 nan 8.310 nan 0.000 0.448 37 L N 1.362 122.458 121.223 -0.212 0.000 2.079 37 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 37 L C 2.523 179.268 176.870 -0.209 0.000 1.081 37 L CA 1.492 56.153 54.840 -0.299 0.000 0.752 37 L CB -0.979 40.775 42.059 -0.509 0.000 0.896 37 L HN 0.515 nan 8.230 nan 0.000 0.433 38 C N -1.171 118.033 119.300 -0.160 0.000 2.436 38 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 38 C C 2.761 177.805 174.990 0.091 0.000 1.241 38 C CA 1.674 60.678 59.018 -0.024 0.000 1.721 38 C CB -1.028 26.703 27.740 -0.015 0.000 2.043 38 C HN 0.632 nan 8.230 nan 0.000 0.472 39 T N 0.677 115.243 114.554 0.020 0.000 2.833 39 T HA -0.052 4.297 4.350 -0.000 0.000 0.269 39 T C 1.986 176.689 174.700 0.005 0.000 1.054 39 T CA 1.499 63.607 62.100 0.014 0.000 1.135 39 T CB -0.447 68.413 68.868 -0.013 0.000 0.869 39 T HN 0.718 nan 8.240 nan 0.000 0.466 40 A N 0.894 123.699 122.820 -0.025 0.000 1.902 40 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 40 A C 2.526 180.121 177.584 0.018 0.000 1.181 40 A CA 1.361 53.373 52.037 -0.041 0.000 0.623 40 A CB -0.893 18.039 19.000 -0.113 0.000 0.818 40 A HN 0.377 nan 8.150 nan 0.000 0.443 41 V N 0.153 120.115 119.914 0.081 0.000 2.427 41 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 41 V C 2.363 178.599 176.094 0.238 0.000 1.051 41 V CA 2.204 64.638 62.300 0.225 0.000 1.048 41 V CB -0.678 31.321 31.823 0.293 0.000 0.666 41 V HN 0.520 nan 8.190 nan 0.000 0.456 42 K N 0.260 120.757 120.400 0.162 0.000 2.148 42 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 42 K C 2.320 178.922 176.600 0.004 0.000 1.050 42 K CA 1.308 57.623 56.287 0.047 0.000 0.942 42 K CB -0.327 32.144 32.500 -0.048 0.000 0.724 42 K HN 0.484 nan 8.250 nan 0.000 0.446 43 A N 1.789 124.608 122.820 -0.001 0.000 1.855 43 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 43 A C 2.115 179.664 177.584 -0.057 0.000 1.191 43 A CA 1.243 53.261 52.037 -0.030 0.000 0.613 43 A CB -0.643 18.339 19.000 -0.030 0.000 0.829 43 A HN 0.154 nan 8.150 nan 0.000 0.442 44 I N -0.409 120.121 120.570 -0.066 0.000 2.151 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 44 I C 2.819 178.743 176.117 -0.322 0.000 1.080 44 I CA 1.727 62.923 61.300 -0.174 0.000 1.339 44 I CB -0.401 37.496 38.000 -0.171 0.000 1.039 44 I HN 0.415 nan 8.210 nan 0.000 0.409 45 S N -0.232 115.319 115.700 -0.249 0.000 2.382 45 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 45 S C 2.250 176.778 174.600 -0.121 0.000 1.027 45 S CA 1.939 60.013 58.200 -0.210 0.000 0.991 45 S CB -0.243 63.020 63.200 0.104 0.000 0.823 45 S HN 0.435 nan 8.310 nan 0.000 0.469 46 S N 0.496 116.147 115.700 -0.082 0.000 2.356 46 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 46 S C 2.087 176.647 174.600 -0.066 0.000 1.032 46 S CA 1.327 59.492 58.200 -0.058 0.000 1.005 46 S CB -0.720 62.452 63.200 -0.046 0.000 0.867 46 S HN 0.680 nan 8.310 nan 0.000 0.449 47 A N 0.941 123.708 122.820 -0.088 0.000 1.851 47 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 47 A C 2.320 179.853 177.584 -0.085 0.000 1.195 47 A CA 1.989 53.980 52.037 -0.077 0.000 0.622 47 A CB -1.279 17.669 19.000 -0.086 0.000 0.831 47 A HN 0.421 nan 8.150 nan 0.000 0.444 48 V N -0.095 119.730 119.914 -0.148 0.000 2.324 48 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 48 V C 2.410 178.464 176.094 -0.066 0.000 1.060 48 V CA 2.371 64.590 62.300 -0.136 0.000 1.042 48 V CB -0.837 30.829 31.823 -0.262 0.000 0.650 48 V HN 0.489 nan 8.190 nan 0.000 0.450 49 R N -0.282 120.185 120.500 -0.055 0.000 2.328 49 R HA 0.086 4.426 4.340 -0.000 0.000 0.206 49 R C 0.560 176.849 176.300 -0.018 0.000 0.990 49 R CA -0.005 56.081 56.100 -0.022 0.000 1.085 49 R CB -0.497 29.796 30.300 -0.011 0.000 0.998 49 R HN 0.320 nan 8.270 nan 0.000 0.484 50 K N -1.341 119.047 120.400 -0.020 0.000 3.161 50 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 50 K C 0.750 177.352 176.600 0.003 0.000 1.115 50 K CA 0.675 56.960 56.287 -0.004 0.000 0.789 50 K CB -2.138 30.358 32.500 -0.006 0.000 1.256 50 K HN 0.267 nan 8.250 nan 0.000 0.492 51 A N 0.037 122.855 122.820 -0.002 0.000 1.941 51 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 51 A C 1.677 179.280 177.584 0.032 0.000 1.407 51 A CA 2.092 54.133 52.037 0.006 0.000 0.766 51 A CB -0.768 18.231 19.000 -0.002 0.000 0.838 51 A HN 0.831 nan 8.150 nan 0.000 0.482 52 G N -1.287 107.545 108.800 0.054 0.000 4.178 52 G HA2 0.428 4.388 3.960 -0.000 0.000 0.287 52 G HA3 0.428 4.388 3.960 -0.000 0.000 0.287 52 G C 0.687 175.667 174.900 0.133 0.000 1.293 52 G CA 0.220 45.390 45.100 0.116 0.000 1.393 52 G HN 0.576 nan 8.290 nan 0.000 0.623 53 I N 0.314 120.937 120.570 0.088 0.000 2.567 53 I HA -0.153 4.017 4.170 -0.000 0.000 0.257 53 I C 2.546 178.755 176.117 0.153 0.000 1.184 53 I CA 1.109 62.478 61.300 0.116 0.000 1.451 53 I CB 0.265 38.298 38.000 0.054 0.000 1.089 53 I HN 0.343 nan 8.210 nan 0.000 0.441 54 A N -0.345 122.515 122.820 0.067 0.000 2.015 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 54 A C 1.989 179.566 177.584 -0.012 0.000 1.163 54 A CA 1.161 53.201 52.037 0.005 0.000 0.646 54 A CB -0.798 18.144 19.000 -0.097 0.000 0.806 54 A HN 0.552 nan 8.150 nan 0.000 0.448 55 H N -1.635 117.479 119.070 0.073 0.000 2.555 55 H HA 0.091 4.647 4.556 -0.001 0.000 0.269 55 H C 1.132 176.491 175.328 0.052 0.000 0.988 55 H CA 0.846 56.925 56.048 0.051 0.000 1.178 55 H CB 0.296 30.075 29.762 0.028 0.000 1.373 55 H HN 0.360 nan 8.280 nan 0.000 0.588 56 L N -0.800 120.531 121.223 0.181 0.000 2.554 56 L HA 0.020 4.360 4.340 -0.000 0.000 0.225 56 L C 0.266 177.114 176.870 -0.037 0.000 1.104 56 L CA 0.627 55.518 54.840 0.085 0.000 0.866 56 L CB 0.291 42.419 42.059 0.114 0.000 1.047 56 L HN 0.065 nan 8.230 nan 0.000 0.468 57 Y N -0.705 119.595 120.300 -0.001 0.000 2.736 57 Y HA 0.480 5.030 4.550 -0.001 0.000 0.293 57 Y C 1.420 177.306 175.900 -0.024 0.000 1.062 57 Y CA -0.406 57.686 58.100 -0.013 0.000 1.247 57 Y CB 0.319 38.769 38.460 -0.018 0.000 1.200 57 Y HN 0.062 nan 8.280 nan 0.000 0.552 58 G N 0.760 109.592 108.800 0.053 0.000 2.198 58 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 58 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 58 G C 1.142 176.043 174.900 0.001 0.000 1.025 58 G CA 0.694 45.809 45.100 0.024 0.000 0.769 58 G HN 0.615 nan 8.290 nan 0.000 0.507 59 I N -0.698 119.846 120.570 -0.044 0.000 2.546 59 I HA 0.175 4.345 4.170 -0.000 0.000 0.255 59 I C 2.391 178.455 176.117 -0.088 0.000 1.163 59 I CA 1.786 63.022 61.300 -0.106 0.000 1.457 59 I CB 0.009 37.863 38.000 -0.243 0.000 1.092 59 I HN 0.368 nan 8.210 nan 0.000 0.434 60 A N -0.641 122.153 122.820 -0.043 0.000 2.303 60 A HA 0.425 4.745 4.320 -0.000 0.000 0.217 60 A C 1.512 179.120 177.584 0.039 0.000 1.205 60 A CA 0.638 52.700 52.037 0.041 0.000 0.875 60 A CB 0.256 19.369 19.000 0.188 0.000 0.910 60 A HN 0.539 nan 8.150 nan 0.000 0.501 61 G N -1.924 106.890 108.800 0.024 0.000 2.260 61 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.179 61 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.179 61 G C 0.177 175.085 174.900 0.014 0.000 1.002 61 G CA 0.250 45.361 45.100 0.017 0.000 0.677 61 G HN 0.779 nan 8.290 nan 0.000 0.486 73 L N 2.542 123.767 121.223 0.003 0.000 2.376 73 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 73 L C 1.353 178.223 176.870 0.001 0.000 1.133 73 L CA 1.857 56.693 54.840 -0.005 0.000 0.816 73 L CB -0.302 41.752 42.059 -0.009 0.000 0.933 73 L HN 0.250 nan 8.230 nan 0.000 0.449 74 D N -1.207 119.200 120.400 0.012 0.000 2.120 74 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 74 D C 2.156 178.473 176.300 0.028 0.000 0.972 74 D CA 1.364 55.378 54.000 0.023 0.000 0.837 74 D CB 0.381 41.193 40.800 0.019 0.000 0.989 74 D HN 0.213 nan 8.370 nan 0.000 0.469 75 V N 1.496 121.421 119.914 0.018 0.000 2.453 75 V HA -0.185 3.934 4.120 -0.000 0.000 0.247 75 V C 2.527 178.633 176.094 0.020 0.000 1.048 75 V CA 0.833 63.146 62.300 0.020 0.000 1.049 75 V CB -0.360 31.470 31.823 0.011 0.000 0.672 75 V HN 0.133 nan 8.190 nan 0.000 0.457 76 L N 0.349 121.578 121.223 0.009 0.000 2.012 76 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 76 L C 2.500 179.370 176.870 0.001 0.000 1.073 76 L CA 2.247 57.087 54.840 0.000 0.000 0.748 76 L CB -0.707 41.345 42.059 -0.011 0.000 0.891 76 L HN 0.278 nan 8.230 nan 0.000 0.431 77 S N -0.199 115.505 115.700 0.007 0.000 2.368 77 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 77 S C 1.809 176.437 174.600 0.046 0.000 1.030 77 S CA 1.433 59.641 58.200 0.014 0.000 0.999 77 S CB -0.677 62.541 63.200 0.030 0.000 0.844 77 S HN 0.617 nan 8.310 nan 0.000 0.459 78 N N 1.669 120.422 118.700 0.088 0.000 2.069 78 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 78 N C 1.105 176.677 175.510 0.104 0.000 1.031 78 N CA 1.682 54.827 53.050 0.159 0.000 0.852 78 N CB -0.351 38.218 38.487 0.137 0.000 1.018 78 N HN 0.182 nan 8.380 nan 0.000 0.423 79 D N 0.084 120.516 120.400 0.053 0.000 2.123 79 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 79 D C 2.050 178.350 176.300 0.001 0.000 0.992 79 D CA 0.655 54.672 54.000 0.028 0.000 0.833 79 D CB -0.385 40.423 40.800 0.014 0.000 0.954 79 D HN 0.326 nan 8.370 nan 0.000 0.455 80 L N 0.279 121.493 121.223 -0.015 0.000 1.989 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 80 L C 2.540 179.357 176.870 -0.088 0.000 1.071 80 L CA 0.867 55.680 54.840 -0.044 0.000 0.749 80 L CB -0.391 41.642 42.059 -0.043 0.000 0.890 80 L HN -0.027 nan 8.230 nan 0.000 0.431 81 V N -0.820 119.009 119.914 -0.142 0.000 2.270 81 V HA -0.336 3.784 4.120 -0.000 0.000 0.245 81 V C 2.409 178.367 176.094 -0.226 0.000 1.043 81 V CA 1.929 64.035 62.300 -0.322 0.000 1.014 81 V CB -0.419 30.929 31.823 -0.791 0.000 0.645 81 V HN 0.367 nan 8.190 nan 0.000 0.447 82 M N 0.886 120.446 119.600 -0.067 0.000 2.088 82 M HA -0.254 4.226 4.480 -0.000 0.000 0.256 82 M C 1.968 178.262 176.300 -0.009 0.000 1.071 82 M CA 2.666 57.993 55.300 0.045 0.000 1.097 82 M CB -0.713 31.955 32.600 0.113 0.000 1.315 82 M HN 0.489 nan 8.290 nan 0.000 0.406 83 N N -0.841 117.844 118.700 -0.024 0.000 2.062 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 83 N C 1.548 177.029 175.510 -0.048 0.000 1.042 83 N CA 1.964 54.995 53.050 -0.031 0.000 0.845 83 N CB -0.098 38.374 38.487 -0.025 0.000 1.024 83 N HN 0.196 nan 8.380 nan 0.000 0.424 84 M N 0.373 119.935 119.600 -0.063 0.000 2.103 84 M HA -0.192 4.288 4.480 -0.000 0.000 0.255 84 M C 2.107 178.364 176.300 -0.072 0.000 1.074 84 M CA 1.392 56.651 55.300 -0.069 0.000 1.090 84 M CB -1.434 31.108 32.600 -0.096 0.000 1.325 84 M HN 0.291 nan 8.290 nan 0.000 0.403 85 L N -0.673 120.494 121.223 -0.094 0.000 2.027 85 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 85 L C 2.388 179.226 176.870 -0.054 0.000 1.074 85 L CA 1.261 56.055 54.840 -0.077 0.000 0.745 85 L CB -0.611 41.402 42.059 -0.077 0.000 0.898 85 L HN 0.309 nan 8.230 nan 0.000 0.433 86 K N -0.283 120.079 120.400 -0.064 0.000 2.209 86 K HA -0.083 4.236 4.320 -0.000 0.000 0.204 86 K C 2.113 178.596 176.600 -0.194 0.000 1.048 86 K CA 1.410 57.629 56.287 -0.113 0.000 0.940 86 K CB -0.122 32.320 32.500 -0.096 0.000 0.729 86 K HN 0.228 nan 8.250 nan 0.000 0.451 87 S N 0.793 116.431 115.700 -0.102 0.000 2.453 87 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 87 S C 2.018 176.696 174.600 0.129 0.000 1.005 87 S CA 1.213 59.390 58.200 -0.038 0.000 0.949 87 S CB -0.065 63.145 63.200 0.017 0.000 0.774 87 S HN 0.406 nan 8.310 nan 0.000 0.510 88 S N 0.872 116.628 115.700 0.094 0.000 2.453 88 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 88 S C 0.677 175.508 174.600 0.384 0.000 1.005 88 S CA 0.199 58.514 58.200 0.191 0.000 0.949 88 S CB -0.814 62.422 63.200 0.060 0.000 0.774 88 S HN 0.367 nan 8.310 nan 0.000 0.510 89 F N -0.291 119.665 119.950 0.011 0.000 2.988 89 F HA -0.246 4.281 4.527 -0.000 0.000 0.287 89 F C 1.315 177.145 175.800 0.049 0.000 0.781 89 F CA 0.275 58.290 58.000 0.025 0.000 1.221 89 F CB -1.724 37.286 39.000 0.018 0.000 1.392 89 F HN 0.412 nan 8.300 nan 0.000 0.425 90 A N -1.367 121.563 122.820 0.183 0.000 2.324 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.220 90 A C 1.126 178.850 177.584 0.233 0.000 1.209 90 A CA 0.875 53.040 52.037 0.213 0.000 0.918 90 A CB 0.118 19.203 19.000 0.143 0.000 0.959 90 A HN 0.381 nan 8.150 nan 0.000 0.507 91 T N -4.032 110.602 114.554 0.133 0.000 2.948 91 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 91 T C 0.656 175.400 174.700 0.073 0.000 1.019 91 T CA -0.043 62.132 62.100 0.125 0.000 1.013 91 T CB 1.435 70.358 68.868 0.092 0.000 1.117 91 T HN 0.792 nan 8.240 nan 0.000 0.533 92 C N -0.836 118.507 119.300 0.072 0.000 4.160 92 C HA 0.595 5.055 4.460 -0.000 0.000 0.545 92 C C -0.350 174.666 174.990 0.043 0.000 1.470 92 C CA -0.360 58.682 59.018 0.041 0.000 2.412 92 C CB -0.419 27.340 27.740 0.031 0.000 3.601 92 C HN 0.655 nan 8.230 nan 0.000 0.589 93 V N 2.860 122.815 119.914 0.068 0.000 2.532 93 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 93 V C -0.879 175.277 176.094 0.104 0.000 1.036 93 V CA -0.118 62.222 62.300 0.068 0.000 0.876 93 V CB 1.505 33.358 31.823 0.050 0.000 1.012 93 V HN 0.407 nan 8.190 nan 0.000 0.432 94 L N 5.058 126.345 121.223 0.105 0.000 2.307 94 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 94 L C -0.650 176.260 176.870 0.067 0.000 1.023 94 L CA -0.868 54.065 54.840 0.155 0.000 0.810 94 L CB 2.051 44.242 42.059 0.220 0.000 1.231 94 L HN 0.350 nan 8.230 nan 0.000 0.423 95 V N 1.938 121.857 119.914 0.010 0.000 2.407 95 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 95 V C -0.140 175.686 176.094 -0.447 0.000 1.018 95 V CA -0.286 61.944 62.300 -0.116 0.000 0.842 95 V CB 1.704 33.517 31.823 -0.018 0.000 0.996 95 V HN 0.826 nan 8.190 nan 0.000 0.426 96 S N 2.313 117.669 115.700 -0.572 0.000 2.607 96 S HA 0.388 4.858 4.470 -0.000 0.000 0.303 96 S C 0.903 175.066 174.600 -0.728 0.000 1.086 96 S CA -0.361 57.247 58.200 -0.987 0.000 0.995 96 S CB 2.038 64.733 63.200 -0.841 0.000 1.084 96 S HN 0.928 nan 8.310 nan 0.000 0.507 97 E N 1.284 120.936 120.200 -0.913 0.000 2.208 97 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 97 E C 0.621 177.062 176.600 -0.264 0.000 0.988 97 E CA 0.974 56.944 56.400 -0.717 0.000 0.828 97 E CB -0.005 29.348 29.700 -0.579 0.000 0.763 97 E HN 0.634 nan 8.360 nan 0.000 0.478 98 E N 0.958 121.028 120.200 -0.216 0.000 2.358 98 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 98 E C -0.211 176.337 176.600 -0.087 0.000 1.010 98 E CA 0.467 56.802 56.400 -0.109 0.000 0.856 98 E CB 0.114 29.783 29.700 -0.053 0.000 0.795 98 E HN 0.298 nan 8.360 nan 0.000 0.504 99 D N 0.572 120.921 120.400 -0.085 0.000 2.256 99 D HA 0.088 4.728 4.640 -0.000 0.000 0.246 99 D C 0.905 177.219 176.300 0.023 0.000 1.042 99 D CA -0.279 53.701 54.000 -0.034 0.000 0.841 99 D CB 2.378 43.169 40.800 -0.015 0.000 1.223 99 D HN -0.147 nan 8.370 nan 0.000 0.470 100 K N 1.542 121.903 120.400 -0.064 0.000 1.985 100 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 100 K C 0.474 177.067 176.600 -0.011 0.000 1.047 100 K CA 1.009 57.206 56.287 -0.149 0.000 0.932 100 K CB 0.213 32.496 32.500 -0.362 0.000 0.716 100 K HN 0.460 nan 8.250 nan 0.000 0.439 101 H N -0.887 118.251 119.070 0.114 0.000 2.517 101 H HA 0.369 4.925 4.556 -0.000 0.000 0.346 101 H C -0.674 174.685 175.328 0.051 0.000 1.222 101 H CA -0.372 55.726 56.048 0.083 0.000 1.314 101 H CB 1.333 31.121 29.762 0.044 0.000 1.609 101 H HN 0.313 nan 8.280 nan 0.000 0.571 102 A N 1.594 124.514 122.820 0.167 0.000 2.363 102 A HA 0.302 4.622 4.320 -0.000 0.000 0.270 102 A C -0.042 177.586 177.584 0.073 0.000 1.121 102 A CA -0.425 51.655 52.037 0.070 0.000 0.800 102 A CB -0.391 18.630 19.000 0.034 0.000 1.052 102 A HN 0.405 nan 8.150 nan 0.000 0.493 103 I N 3.345 123.949 120.570 0.058 0.000 2.416 103 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 103 I C -0.016 176.126 176.117 0.041 0.000 1.051 103 I CA -0.027 61.305 61.300 0.054 0.000 1.375 103 I CB 0.689 38.726 38.000 0.061 0.000 1.407 103 I HN 0.350 nan 8.210 nan 0.000 0.516 104 I N 7.872 128.458 120.570 0.026 0.000 2.307 104 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 104 I C 0.213 176.334 176.117 0.007 0.000 1.021 104 I CA -0.609 60.700 61.300 0.015 0.000 1.224 104 I CB 0.851 38.853 38.000 0.003 0.000 1.376 104 I HN 0.105 nan 8.210 nan 0.000 0.470 105 V N 6.746 126.664 119.914 0.006 0.000 2.901 105 V HA -0.080 4.040 4.120 -0.000 0.000 0.307 105 V C 1.018 177.096 176.094 -0.027 0.000 1.084 105 V CA -0.363 61.928 62.300 -0.016 0.000 1.184 105 V CB -0.100 31.709 31.823 -0.024 0.000 0.941 105 V HN 0.694 nan 8.190 nan 0.000 0.493 106 E N 5.501 125.674 120.200 -0.045 0.000 2.459 106 E HA -0.009 4.341 4.350 -0.000 0.000 0.264 106 E C -1.807 174.768 176.600 -0.042 0.000 1.055 106 E CA -0.900 55.474 56.400 -0.043 0.000 0.957 106 E CB 0.075 29.740 29.700 -0.058 0.000 0.952 106 E HN 0.484 nan 8.360 nan 0.000 0.448 107 P HA -0.094 nan 4.420 nan 0.000 0.230 107 P C 0.049 177.349 177.300 0.000 0.000 1.158 107 P CA 0.939 64.033 63.100 -0.009 0.000 0.769 107 P CB 0.303 32.002 31.700 -0.000 0.000 0.807 108 E N -0.668 119.524 120.200 -0.013 0.000 2.442 108 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 108 E C 0.898 177.488 176.600 -0.016 0.000 1.030 108 E CA 0.672 57.085 56.400 0.023 0.000 0.869 108 E CB -0.194 29.525 29.700 0.031 0.000 0.857 108 E HN 0.248 nan 8.360 nan 0.000 0.505 109 K N 0.435 120.728 120.400 -0.179 0.000 2.564 109 K HA 0.266 4.586 4.320 -0.000 0.000 0.205 109 K C -0.167 176.307 176.600 -0.211 0.000 1.053 109 K CA -0.247 55.744 56.287 -0.493 0.000 1.072 109 K CB 0.936 33.008 32.500 -0.714 0.000 0.822 109 K HN -0.100 nan 8.250 nan 0.000 0.497 110 R N 0.708 121.183 120.500 -0.042 0.000 2.438 110 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 110 R C 0.468 176.811 176.300 0.072 0.000 1.077 110 R CA -0.144 55.962 56.100 0.011 0.000 1.034 110 R CB 1.142 31.451 30.300 0.014 0.000 0.993 110 R HN 0.149 nan 8.270 nan 0.000 0.459 111 G N 0.500 109.348 108.800 0.081 0.000 3.108 111 G HA2 0.245 4.205 3.960 -0.000 0.000 0.268 111 G HA3 0.245 4.205 3.960 -0.000 0.000 0.268 111 G C -0.420 174.513 174.900 0.055 0.000 1.361 111 G CA -0.738 44.431 45.100 0.115 0.000 1.047 111 G HN 0.611 nan 8.290 nan 0.000 0.540 112 K N -0.839 119.554 120.400 -0.010 0.000 2.500 112 K HA 0.312 4.632 4.320 -0.000 0.000 0.206 112 K C -1.074 175.304 176.600 -0.368 0.000 1.034 112 K CA -0.211 55.962 56.287 -0.190 0.000 1.179 112 K CB 0.058 32.393 32.500 -0.275 0.000 0.884 112 K HN 0.315 nan 8.250 nan 0.000 0.493 113 Y N 0.338 120.668 120.300 0.050 0.000 2.393 113 Y HA 0.347 4.897 4.550 0.000 0.000 0.341 113 Y C -0.294 175.655 175.900 0.082 0.000 0.988 113 Y CA -1.247 56.891 58.100 0.064 0.000 1.078 113 Y CB 2.127 40.615 38.460 0.047 0.000 1.203 113 Y HN -0.249 nan 8.280 nan 0.000 0.453 114 V N 4.581 124.664 119.914 0.283 0.000 2.370 114 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 114 V C -0.622 175.661 176.094 0.316 0.000 1.023 114 V CA -0.811 61.637 62.300 0.248 0.000 0.857 114 V CB 1.243 33.191 31.823 0.208 0.000 0.985 114 V HN 0.517 nan 8.190 nan 0.000 0.443 115 V N 4.076 124.152 119.914 0.269 0.000 2.448 115 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 115 V C -0.181 176.123 176.094 0.351 0.000 1.025 115 V CA -0.454 62.021 62.300 0.291 0.000 0.859 115 V CB 1.718 33.678 31.823 0.229 0.000 0.988 115 V HN 0.955 nan 8.190 nan 0.000 0.431 116 C N 5.947 125.472 119.300 0.376 0.000 2.382 116 C HA 0.942 5.402 4.460 -0.000 0.000 0.327 116 C C -0.301 174.937 174.990 0.415 0.000 1.250 116 C CA -0.785 58.428 59.018 0.326 0.000 1.707 116 C CB 0.198 28.154 27.740 0.359 0.000 2.272 116 C HN 0.905 nan 8.230 nan 0.000 0.506 117 F N 0.200 120.262 119.950 0.187 0.000 2.773 117 F HA 0.660 5.187 4.527 0.000 0.000 0.314 117 F C -1.451 174.360 175.800 0.017 0.000 1.160 117 F CA -0.870 57.228 58.000 0.164 0.000 0.920 117 F CB 1.139 40.241 39.000 0.169 0.000 1.323 117 F HN 0.331 nan 8.300 nan 0.000 0.457 118 D N 2.912 123.507 120.400 0.324 0.000 2.440 118 D HA 0.369 5.009 4.640 -0.000 0.000 0.252 118 D C -1.854 174.660 176.300 0.357 0.000 1.180 118 D CA -2.517 51.576 54.000 0.155 0.000 0.894 118 D CB 2.068 42.949 40.800 0.135 0.000 1.111 118 D HN 0.311 nan 8.370 nan 0.000 0.544 119 P HA -0.108 nan 4.420 nan 0.000 0.216 119 P C 0.256 177.694 177.300 0.230 0.000 1.153 119 P CA 0.480 63.785 63.100 0.342 0.000 0.858 119 P CB 0.885 32.787 31.700 0.336 0.000 0.789 120 L N -0.045 121.283 121.223 0.175 0.000 2.573 120 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 120 L C -1.284 175.654 176.870 0.113 0.000 0.997 120 L CA -0.961 53.969 54.840 0.151 0.000 0.890 120 L CB 1.019 43.136 42.059 0.096 0.000 1.179 120 L HN -0.293 nan 8.230 nan 0.000 0.439 121 D N 2.337 122.807 120.400 0.118 0.000 2.255 121 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 121 D C 1.194 177.528 176.300 0.058 0.000 1.078 121 D CA 1.314 55.359 54.000 0.076 0.000 0.896 121 D CB 1.382 42.216 40.800 0.057 0.000 1.194 121 D HN 0.787 nan 8.370 nan 0.000 0.429 122 G N 1.751 110.576 108.800 0.042 0.000 2.199 122 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 122 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 122 G C 1.452 176.373 174.900 0.036 0.000 0.982 122 G CA 0.563 45.680 45.100 0.028 0.000 0.632 122 G HN 0.500 nan 8.290 nan 0.000 0.529 123 S N 0.768 116.495 115.700 0.046 0.000 2.413 123 S HA -0.212 4.258 4.470 -0.000 0.000 0.237 123 S C 2.553 177.172 174.600 0.033 0.000 1.044 123 S CA 2.425 60.649 58.200 0.040 0.000 1.024 123 S CB -0.344 62.880 63.200 0.041 0.000 0.829 123 S HN 1.629 nan 8.310 nan 0.000 0.475 124 S N 0.898 116.619 115.700 0.035 0.000 2.507 124 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 124 S C 0.904 175.523 174.600 0.032 0.000 0.988 124 S CA 0.876 59.096 58.200 0.034 0.000 0.944 124 S CB -0.213 63.012 63.200 0.042 0.000 0.762 124 S HN 0.488 nan 8.310 nan 0.000 0.526 125 N N 0.119 118.836 118.700 0.028 0.000 2.238 125 N HA 0.418 5.158 4.740 -0.000 0.000 0.235 125 N C 0.694 176.216 175.510 0.020 0.000 1.209 125 N CA -0.117 52.947 53.050 0.023 0.000 0.879 125 N CB 0.248 38.745 38.487 0.017 0.000 1.136 125 N HN 0.365 nan 8.380 nan 0.000 0.517 126 I N 0.112 120.695 120.570 0.023 0.000 3.010 126 I HA -0.197 3.972 4.170 -0.000 0.000 0.271 126 I C 0.670 176.799 176.117 0.020 0.000 1.293 126 I CA 1.024 62.337 61.300 0.022 0.000 1.452 126 I CB 0.225 38.238 38.000 0.022 0.000 1.082 126 I HN 0.094 nan 8.210 nan 0.000 0.484 127 D N 0.583 120.996 120.400 0.020 0.000 2.144 127 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 127 D C 1.947 178.257 176.300 0.017 0.000 0.984 127 D CA 1.481 55.493 54.000 0.021 0.000 0.834 127 D CB -0.188 40.625 40.800 0.022 0.000 0.955 127 D HN 0.600 nan 8.370 nan 0.000 0.465 128 C N -0.239 119.070 119.300 0.014 0.000 2.559 128 C HA 0.446 4.906 4.460 -0.000 0.000 0.300 128 C C 1.326 176.321 174.990 0.008 0.000 1.288 128 C CA -0.658 58.366 59.018 0.010 0.000 1.699 128 C CB -1.637 26.109 27.740 0.009 0.000 1.819 128 C HN 0.357 nan 8.230 nan 0.000 0.600 129 L N -0.978 120.251 121.223 0.011 0.000 4.040 129 L HA -0.166 4.174 4.340 -0.000 0.000 0.410 129 L C 0.703 177.581 176.870 0.014 0.000 1.187 129 L CA 0.386 55.234 54.840 0.012 0.000 0.956 129 L CB -2.229 39.834 42.059 0.008 0.000 2.022 129 L HN 0.538 nan 8.230 nan 0.000 0.897 130 V N 0.334 120.255 119.914 0.011 0.000 2.963 130 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 130 V C 1.348 177.453 176.094 0.018 0.000 1.077 130 V CA 0.562 62.865 62.300 0.005 0.000 1.124 130 V CB 1.748 33.567 31.823 -0.006 0.000 0.987 130 V HN 0.332 nan 8.190 nan 0.000 0.487 131 S N 3.698 119.406 115.700 0.013 0.000 2.579 131 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 131 S C -0.305 174.321 174.600 0.044 0.000 1.345 131 S CA -0.010 58.211 58.200 0.035 0.000 1.031 131 S CB 1.080 64.287 63.200 0.012 0.000 0.892 131 S HN 1.098 nan 8.310 nan 0.000 0.529 132 V N -0.937 119.041 119.914 0.107 0.000 3.160 132 V HA 1.078 5.198 4.120 -0.000 0.000 0.310 132 V C 0.121 176.332 176.094 0.195 0.000 1.181 132 V CA -0.762 61.622 62.300 0.140 0.000 1.047 132 V CB 1.665 33.591 31.823 0.172 0.000 1.068 132 V HN 1.008 nan 8.190 nan 0.000 0.441 133 G N -0.613 108.290 108.800 0.172 0.000 2.660 133 G HA2 0.648 4.608 3.960 -0.000 0.000 0.290 133 G HA3 0.648 4.608 3.960 -0.000 0.000 0.290 133 G C -1.296 173.714 174.900 0.182 0.000 1.432 133 G CA -0.445 44.692 45.100 0.061 0.000 0.807 133 G HN 0.813 nan 8.290 nan 0.000 0.485 134 T N 0.736 115.383 114.554 0.155 0.000 2.823 134 T HA 0.650 5.000 4.350 -0.000 0.000 0.279 134 T C -0.195 174.627 174.700 0.204 0.000 0.998 134 T CA -0.119 62.131 62.100 0.250 0.000 0.994 134 T CB 1.093 70.156 68.868 0.325 0.000 0.960 134 T HN 0.388 nan 8.240 nan 0.000 0.448 135 I N 3.983 124.685 120.570 0.220 0.000 2.569 135 I HA 0.689 4.859 4.170 -0.000 0.000 0.296 135 I C -1.082 175.178 176.117 0.238 0.000 1.028 135 I CA -1.180 60.189 61.300 0.115 0.000 1.082 135 I CB 1.725 39.783 38.000 0.096 0.000 1.264 135 I HN 0.643 nan 8.210 nan 0.000 0.429 136 F N 2.574 122.620 119.950 0.161 0.000 2.628 136 F HA 0.873 5.400 4.527 0.000 0.000 0.309 136 F C -0.534 175.298 175.800 0.053 0.000 1.108 136 F CA -1.001 57.091 58.000 0.154 0.000 0.971 136 F CB 1.230 40.281 39.000 0.085 0.000 1.279 136 F HN 0.406 nan 8.300 nan 0.000 0.441 137 G N 2.790 111.746 108.800 0.260 0.000 2.566 137 G HA2 0.708 4.668 3.960 -0.000 0.000 0.311 137 G HA3 0.708 4.668 3.960 -0.000 0.000 0.311 137 G C -1.779 173.113 174.900 -0.014 0.000 1.322 137 G CA -1.010 44.088 45.100 -0.003 0.000 0.969 137 G HN 0.789 nan 8.290 nan 0.000 0.490 138 I N 1.692 122.140 120.570 -0.203 0.000 2.418 138 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 138 I C -0.880 175.096 176.117 -0.235 0.000 1.008 138 I CA -0.679 60.556 61.300 -0.108 0.000 1.104 138 I CB 1.526 39.492 38.000 -0.057 0.000 1.264 138 I HN 0.406 nan 8.210 nan 0.000 0.438 139 Y N 4.006 124.391 120.300 0.142 0.000 2.596 139 Y HA 0.642 5.192 4.550 -0.000 0.000 0.326 139 Y C 0.211 176.227 175.900 0.192 0.000 1.167 139 Y CA -0.917 57.260 58.100 0.128 0.000 1.246 139 Y CB 1.047 39.552 38.460 0.074 0.000 1.347 139 Y HN 0.409 nan 8.280 nan 0.000 0.515 140 R N 1.696 122.360 120.500 0.273 0.000 2.265 140 R HA 0.258 4.598 4.340 -0.000 0.000 0.328 140 R C -0.868 175.444 176.300 0.019 0.000 0.969 140 R CA -0.780 55.340 56.100 0.033 0.000 0.832 140 R CB 0.677 30.983 30.300 0.010 0.000 1.139 140 R HN 0.588 nan 8.270 nan 0.000 0.457 141 K N 3.548 123.920 120.400 -0.047 0.000 2.491 141 K HA -0.096 4.224 4.320 -0.000 0.000 0.279 141 K C 0.039 176.618 176.600 -0.035 0.000 1.026 141 K CA 0.308 56.580 56.287 -0.026 0.000 1.070 141 K CB 0.676 33.152 32.500 -0.040 0.000 0.887 141 K HN 0.464 nan 8.250 nan 0.000 0.481 142 K N 1.793 122.181 120.400 -0.019 0.000 2.078 142 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 142 K C 0.605 177.193 176.600 -0.020 0.000 1.043 142 K CA 1.017 57.294 56.287 -0.016 0.000 0.960 142 K CB -0.061 32.433 32.500 -0.010 0.000 0.761 142 K HN 0.769 nan 8.250 nan 0.000 0.448 143 S N -1.287 114.401 115.700 -0.020 0.000 2.641 143 S HA 0.098 4.568 4.470 -0.000 0.000 0.261 143 S C 0.811 175.400 174.600 -0.018 0.000 1.257 143 S CA -0.200 57.989 58.200 -0.018 0.000 0.983 143 S CB 1.196 64.386 63.200 -0.017 0.000 0.990 143 S HN 0.123 nan 8.310 nan 0.000 0.572 144 T N 0.459 115.004 114.554 -0.015 0.000 3.044 144 T HA 0.213 4.563 4.350 -0.000 0.000 0.260 144 T C -0.378 174.315 174.700 -0.011 0.000 1.019 144 T CA -0.280 61.812 62.100 -0.014 0.000 0.921 144 T CB -0.269 68.592 68.868 -0.011 0.000 1.053 144 T HN 0.545 nan 8.240 nan 0.000 0.533 145 D N 2.342 122.735 120.400 -0.012 0.000 2.382 145 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 145 D C 0.485 176.779 176.300 -0.010 0.000 1.146 145 D CA -0.025 53.969 54.000 -0.010 0.000 0.897 145 D CB 0.731 41.524 40.800 -0.012 0.000 1.197 145 D HN 0.147 nan 8.370 nan 0.000 0.432 146 E N 2.083 122.278 120.200 -0.009 0.000 2.558 146 E HA 0.000 4.350 4.350 -0.000 0.000 0.255 146 E C -2.115 174.480 176.600 -0.009 0.000 0.968 146 E CA -0.968 55.427 56.400 -0.008 0.000 0.939 146 E CB 0.236 29.931 29.700 -0.008 0.000 0.921 146 E HN 0.105 nan 8.360 nan 0.000 0.477 147 P HA -0.075 nan 4.420 nan 0.000 0.258 147 P C -1.048 176.248 177.300 -0.007 0.000 1.172 147 P CA 0.329 63.426 63.100 -0.005 0.000 0.762 147 P CB 0.439 32.140 31.700 0.001 0.000 0.764 148 S N 1.182 116.877 115.700 -0.009 0.000 2.685 148 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 148 S C 1.081 175.674 174.600 -0.011 0.000 1.159 148 S CA -0.714 57.479 58.200 -0.012 0.000 0.833 148 S CB 1.531 64.721 63.200 -0.017 0.000 1.151 148 S HN 0.455 nan 8.310 nan 0.000 0.485 149 E N 0.602 120.797 120.200 -0.009 0.000 2.333 149 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 149 E C 1.588 178.170 176.600 -0.029 0.000 1.007 149 E CA 0.993 57.386 56.400 -0.011 0.000 0.845 149 E CB -0.264 29.439 29.700 0.005 0.000 0.766 149 E HN 0.669 nan 8.360 nan 0.000 0.507 150 K N 1.125 121.508 120.400 -0.028 0.000 2.211 150 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 150 K C 1.171 177.739 176.600 -0.055 0.000 1.047 150 K CA 1.670 57.935 56.287 -0.037 0.000 0.935 150 K CB -0.034 32.449 32.500 -0.028 0.000 0.728 150 K HN 0.155 nan 8.250 nan 0.000 0.452 151 D N -0.059 120.312 120.400 -0.048 0.000 2.348 151 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 151 D C 1.191 177.428 176.300 -0.104 0.000 0.970 151 D CA 0.872 54.837 54.000 -0.058 0.000 0.889 151 D CB 0.326 41.110 40.800 -0.028 0.000 0.912 151 D HN 0.379 nan 8.370 nan 0.000 0.524 152 A N 0.159 122.912 122.820 -0.111 0.000 2.308 152 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 152 A C 1.266 178.698 177.584 -0.254 0.000 1.216 152 A CA -0.199 51.731 52.037 -0.177 0.000 0.864 152 A CB 0.038 18.991 19.000 -0.079 0.000 0.902 152 A HN 0.112 nan 8.150 nan 0.000 0.499 153 L N 1.571 122.684 121.223 -0.183 0.000 2.480 153 L HA 0.181 4.521 4.340 -0.000 0.000 0.243 153 L C -0.228 176.530 176.870 -0.187 0.000 1.315 153 L CA 0.066 54.810 54.840 -0.160 0.000 1.231 153 L CB -0.524 41.478 42.059 -0.094 0.000 1.444 153 L HN 0.472 nan 8.230 nan 0.000 0.409 154 Q N 2.059 121.673 119.800 -0.311 0.000 2.399 154 Q HA 0.551 4.891 4.340 -0.000 0.000 0.276 154 Q C -2.484 173.416 176.000 -0.166 0.000 1.098 154 Q CA -1.977 53.662 55.803 -0.274 0.000 0.827 154 Q CB 2.700 31.164 28.738 -0.456 0.000 1.386 154 Q HN 0.106 nan 8.270 nan 0.000 0.443 155 P HA 0.048 nan 4.420 nan 0.000 0.282 155 P C 0.242 177.668 177.300 0.209 0.000 1.249 155 P CA -0.076 63.067 63.100 0.071 0.000 0.806 155 P CB 1.112 32.848 31.700 0.061 0.000 0.984 156 G N 2.843 111.774 108.800 0.218 0.000 2.517 156 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 156 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 156 G C 1.596 176.643 174.900 0.245 0.000 1.109 156 G CA 0.502 45.755 45.100 0.255 0.000 0.746 156 G HN 0.431 nan 8.290 nan 0.000 0.576 157 R N 0.549 121.174 120.500 0.208 0.000 2.249 157 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 157 R C 1.767 178.188 176.300 0.202 0.000 1.121 157 R CA 1.165 57.383 56.100 0.196 0.000 0.997 157 R CB -0.337 30.041 30.300 0.130 0.000 0.867 157 R HN 0.327 nan 8.270 nan 0.000 0.465 158 N N -0.651 118.188 118.700 0.232 0.000 2.422 158 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 158 N C -0.288 175.342 175.510 0.200 0.000 1.080 158 N CA 0.098 53.292 53.050 0.240 0.000 0.893 158 N CB 0.071 38.728 38.487 0.282 0.000 0.973 158 N HN 0.129 nan 8.380 nan 0.000 0.456 159 L N 0.429 121.674 121.223 0.037 0.000 2.605 159 L HA -0.118 4.222 4.340 -0.000 0.000 0.296 159 L C 1.233 177.975 176.870 -0.213 0.000 1.255 159 L CA 0.027 54.630 54.840 -0.394 0.000 0.879 159 L CB 0.639 42.234 42.059 -0.774 0.000 1.124 159 L HN -0.015 nan 8.230 nan 0.000 0.507 160 V N 2.347 122.132 119.914 -0.215 0.000 3.379 160 V HA 0.337 4.457 4.120 -0.000 0.000 0.249 160 V C 0.545 176.602 176.094 -0.062 0.000 1.184 160 V CA 1.037 63.319 62.300 -0.031 0.000 1.106 160 V CB 0.618 32.498 31.823 0.096 0.000 0.826 160 V HN 0.885 nan 8.190 nan 0.000 0.465 161 A N -0.839 121.857 122.820 -0.207 0.000 2.597 161 A HA 0.927 5.247 4.320 -0.000 0.000 0.292 161 A C -1.086 176.373 177.584 -0.210 0.000 1.057 161 A CA 0.163 52.129 52.037 -0.118 0.000 0.674 161 A CB 1.423 20.409 19.000 -0.024 0.000 1.278 161 A HN 0.960 nan 8.150 nan 0.000 0.416 162 A N -0.741 122.032 122.820 -0.078 0.000 2.544 162 A HA 1.073 5.393 4.320 -0.000 0.000 0.291 162 A C -0.038 177.406 177.584 -0.232 0.000 1.055 162 A CA 0.279 52.228 52.037 -0.146 0.000 0.651 162 A CB 0.482 19.266 19.000 -0.359 0.000 1.296 162 A HN 2.927 nan 8.150 nan 0.000 0.431 163 G N -1.476 106.838 108.800 -0.811 0.000 2.333 163 G HA2 0.702 4.662 3.960 -0.000 0.000 0.288 163 G HA3 0.702 4.662 3.960 -0.000 0.000 0.288 163 G C -1.362 172.867 174.900 -1.117 0.000 1.286 163 G CA 0.614 45.243 45.100 -0.786 0.000 0.865 163 G HN 2.399 nan 8.290 nan 0.000 0.506 164 Y N -2.677 117.275 120.300 -0.579 0.000 2.689 164 Y HA 0.886 5.436 4.550 -0.000 0.000 0.333 164 Y C -0.321 175.468 175.900 -0.186 0.000 1.208 164 Y CA -1.368 56.509 58.100 -0.371 0.000 1.055 164 Y CB 1.076 39.377 38.460 -0.266 0.000 1.304 164 Y HN 1.618 nan 8.280 nan 0.000 0.455 165 A N 1.608 124.461 122.820 0.056 0.000 2.355 165 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 165 A C -2.133 175.247 177.584 -0.341 0.000 1.094 165 A CA -0.710 51.213 52.037 -0.191 0.000 0.764 165 A CB 1.486 20.340 19.000 -0.243 0.000 1.230 165 A HN 0.943 nan 8.150 nan 0.000 0.448 166 L N 2.365 123.356 121.223 -0.386 0.000 2.319 166 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 166 L C -1.768 174.858 176.870 -0.406 0.000 1.005 166 L CA -0.344 54.282 54.840 -0.355 0.000 0.828 166 L CB 0.855 42.780 42.059 -0.223 0.000 1.227 166 L HN 0.564 nan 8.230 nan 0.000 0.415 167 Y N 5.354 125.674 120.300 0.034 0.000 2.880 167 Y HA 0.653 5.203 4.550 0.000 0.000 0.329 167 Y C 0.920 176.829 175.900 0.015 0.000 1.156 167 Y CA -0.175 57.945 58.100 0.033 0.000 1.348 167 Y CB 0.517 38.998 38.460 0.036 0.000 1.280 167 Y HN 0.714 nan 8.280 nan 0.000 0.516 168 G N 0.343 109.193 108.800 0.083 0.000 3.410 168 G HA2 0.143 4.103 3.960 -0.000 0.000 0.189 168 G HA3 0.143 4.103 3.960 -0.000 0.000 0.189 168 G C 1.064 176.000 174.900 0.060 0.000 1.404 168 G CA 0.057 45.191 45.100 0.057 0.000 0.898 168 G HN 0.386 nan 8.290 nan 0.000 0.650 169 S N -0.057 115.670 115.700 0.046 0.000 2.368 169 S HA 0.305 4.775 4.470 -0.000 0.000 0.225 169 S C 1.165 175.793 174.600 0.047 0.000 1.030 169 S CA 1.210 59.435 58.200 0.042 0.000 0.999 169 S CB -0.374 62.849 63.200 0.039 0.000 0.844 169 S HN 1.081 nan 8.310 nan 0.000 0.459 170 A N 0.571 123.421 122.820 0.049 0.000 2.389 170 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 170 A C -0.519 177.106 177.584 0.069 0.000 1.186 170 A CA -0.708 51.362 52.037 0.054 0.000 0.828 170 A CB 1.021 20.050 19.000 0.047 0.000 1.369 170 A HN 0.164 nan 8.150 nan 0.000 0.446 171 T N 1.573 116.182 114.554 0.092 0.000 2.788 171 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 171 T C -0.463 174.321 174.700 0.141 0.000 1.009 171 T CA 0.096 62.271 62.100 0.126 0.000 0.949 171 T CB 0.223 69.225 68.868 0.224 0.000 0.946 171 T HN 0.593 nan 8.240 nan 0.000 0.453 172 M N 4.676 124.293 119.600 0.028 0.000 2.456 172 M HA 0.678 5.158 4.480 -0.000 0.000 0.324 172 M C -1.750 174.487 176.300 -0.106 0.000 1.124 172 M CA -1.013 54.292 55.300 0.008 0.000 0.959 172 M CB 1.683 34.235 32.600 -0.079 0.000 1.692 172 M HN 0.513 nan 8.290 nan 0.000 0.444 173 L N 5.199 126.331 121.223 -0.152 0.000 2.333 173 L HA 0.693 5.033 4.340 -0.000 0.000 0.280 173 L C -1.702 175.005 176.870 -0.271 0.000 1.004 173 L CA -0.803 53.834 54.840 -0.338 0.000 0.820 173 L CB 1.825 43.438 42.059 -0.744 0.000 1.247 173 L HN 0.571 nan 8.230 nan 0.000 0.416 174 V N 5.840 125.464 119.914 -0.484 0.000 2.384 174 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 174 V C -0.408 175.467 176.094 -0.366 0.000 1.020 174 V CA -0.553 61.475 62.300 -0.455 0.000 0.850 174 V CB 1.643 32.987 31.823 -0.799 0.000 0.987 174 V HN 0.544 nan 8.190 nan 0.000 0.436 175 L N 5.405 126.552 121.223 -0.126 0.000 2.325 175 L HA 0.916 5.256 4.340 -0.000 0.000 0.281 175 L C 0.058 176.942 176.870 0.023 0.000 1.004 175 L CA -0.254 54.561 54.840 -0.042 0.000 0.823 175 L CB 1.311 43.343 42.059 -0.044 0.000 1.236 175 L HN 0.697 nan 8.230 nan 0.000 0.415 176 A N 6.709 129.571 122.820 0.070 0.000 2.303 176 A HA 0.878 5.198 4.320 -0.000 0.000 0.320 176 A C -0.560 177.211 177.584 0.312 0.000 1.192 176 A CA -0.532 51.609 52.037 0.174 0.000 0.821 176 A CB 0.735 19.863 19.000 0.214 0.000 1.188 176 A HN 0.843 nan 8.150 nan 0.000 0.492 177 M N 0.289 120.050 119.600 0.269 0.000 2.907 177 M HA 0.296 4.776 4.480 -0.000 0.000 0.282 177 M C 0.446 176.878 176.300 0.219 0.000 1.259 177 M CA -0.794 54.671 55.300 0.275 0.000 0.753 177 M CB 0.921 33.646 32.600 0.208 0.000 1.744 177 M HN 0.736 nan 8.290 nan 0.000 0.434 178 D N 0.714 121.226 120.400 0.185 0.000 2.116 178 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 178 D C 1.900 178.248 176.300 0.080 0.000 0.998 178 D CA 2.109 56.182 54.000 0.122 0.000 0.836 178 D CB 0.047 40.908 40.800 0.102 0.000 0.951 178 D HN 0.766 nan 8.370 nan 0.000 0.449 179 C N -1.059 118.298 119.300 0.095 0.000 2.429 179 C HA 0.436 4.896 4.460 -0.000 0.000 0.277 179 C C 1.509 176.546 174.990 0.078 0.000 1.262 179 C CA 0.491 59.559 59.018 0.084 0.000 1.733 179 C CB -0.918 26.885 27.740 0.106 0.000 2.010 179 C HN 0.432 nan 8.230 nan 0.000 0.483 180 G N -1.010 107.848 108.800 0.095 0.000 2.360 180 G HA2 0.441 4.401 3.960 -0.000 0.000 0.276 180 G HA3 0.441 4.401 3.960 -0.000 0.000 0.276 180 G C -1.810 173.123 174.900 0.056 0.000 1.256 180 G CA 0.177 45.310 45.100 0.055 0.000 0.890 180 G HN 0.443 nan 8.290 nan 0.000 0.486 181 V N 1.873 121.795 119.914 0.014 0.000 2.495 181 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 181 V C -0.889 175.166 176.094 -0.064 0.000 1.031 181 V CA -0.954 61.339 62.300 -0.012 0.000 0.871 181 V CB 1.648 33.455 31.823 -0.026 0.000 0.988 181 V HN 0.623 nan 8.190 nan 0.000 0.432 182 N N 2.295 120.933 118.700 -0.104 0.000 2.249 182 N HA 0.479 5.219 4.740 -0.000 0.000 0.296 182 N C -1.321 174.012 175.510 -0.295 0.000 1.051 182 N CA -0.344 52.534 53.050 -0.287 0.000 0.815 182 N CB 2.185 40.371 38.487 -0.502 0.000 1.487 182 N HN 0.526 nan 8.380 nan 0.000 0.475 183 C N 2.000 121.044 119.300 -0.427 0.000 2.329 183 C HA 0.625 5.085 4.460 -0.000 0.000 0.329 183 C C -0.538 174.181 174.990 -0.451 0.000 1.275 183 C CA -0.587 58.271 59.018 -0.266 0.000 1.726 183 C CB -1.211 26.452 27.740 -0.128 0.000 2.291 183 C HN 0.533 nan 8.230 nan 0.000 0.514 184 F N 2.789 122.640 119.950 -0.166 0.000 2.529 184 F HA 0.592 5.119 4.527 -0.000 0.000 0.320 184 F C 0.119 175.952 175.800 0.055 0.000 1.118 184 F CA -0.878 57.075 58.000 -0.077 0.000 0.915 184 F CB 1.270 40.187 39.000 -0.140 0.000 1.161 184 F HN 0.378 nan 8.300 nan 0.000 0.445 185 M N 3.618 123.375 119.600 0.262 0.000 2.264 185 M HA 0.509 4.989 4.480 -0.000 0.000 0.352 185 M C -1.271 175.196 176.300 0.279 0.000 1.173 185 M CA -0.866 54.569 55.300 0.224 0.000 1.075 185 M CB 1.171 33.834 32.600 0.105 0.000 1.621 185 M HN 0.534 nan 8.290 nan 0.000 0.457 186 L N 5.161 126.510 121.223 0.210 0.000 2.283 186 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 186 L C -0.675 176.152 176.870 -0.072 0.000 1.073 186 L CA 0.321 55.114 54.840 -0.079 0.000 0.822 186 L CB 0.102 42.053 42.059 -0.179 0.000 1.186 186 L HN 0.611 nan 8.230 nan 0.000 0.436 187 D N 7.842 128.189 120.400 -0.087 0.000 2.402 187 D HA 0.138 4.778 4.640 -0.000 0.000 0.235 187 D C -1.654 174.591 176.300 -0.091 0.000 1.226 187 D CA -1.751 52.217 54.000 -0.054 0.000 0.918 187 D CB 1.407 42.188 40.800 -0.032 0.000 1.043 187 D HN 0.433 nan 8.370 nan 0.000 0.506 188 P HA -0.193 nan 4.420 nan 0.000 0.217 188 P C 1.180 178.443 177.300 -0.062 0.000 1.148 188 P CA 0.890 63.944 63.100 -0.075 0.000 0.828 188 P CB 0.201 31.876 31.700 -0.042 0.000 0.783 189 A N 0.546 123.340 122.820 -0.044 0.000 2.024 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 189 A C 2.032 179.593 177.584 -0.038 0.000 1.164 189 A CA 1.811 53.828 52.037 -0.033 0.000 0.643 189 A CB -1.257 17.730 19.000 -0.022 0.000 0.806 189 A HN 0.485 nan 8.150 nan 0.000 0.451 190 I N -6.249 114.290 120.570 -0.050 0.000 3.817 190 I HA 0.494 4.664 4.170 -0.000 0.000 0.322 190 I C 0.742 176.814 176.117 -0.075 0.000 1.512 190 I CA 0.029 61.300 61.300 -0.049 0.000 1.066 190 I CB -0.156 37.823 38.000 -0.034 0.000 1.336 190 I HN 0.221 nan 8.210 nan 0.000 0.539 191 G N 2.203 110.938 108.800 -0.108 0.000 2.357 191 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.282 191 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.282 191 G C -0.334 174.448 174.900 -0.196 0.000 0.910 191 G CA 1.014 46.015 45.100 -0.165 0.000 1.267 191 G HN 0.725 nan 8.290 nan 0.000 0.476 192 E N -0.937 119.129 120.200 -0.223 0.000 2.331 192 E HA 0.682 5.032 4.350 -0.000 0.000 0.275 192 E C -0.881 175.614 176.600 -0.175 0.000 0.895 192 E CA -1.023 55.283 56.400 -0.157 0.000 0.753 192 E CB 0.766 30.441 29.700 -0.042 0.000 1.216 192 E HN 0.053 nan 8.360 nan 0.000 0.434 193 F N 3.622 123.585 119.950 0.023 0.000 2.350 193 F HA 0.402 4.929 4.527 0.001 0.000 0.365 193 F C -0.137 175.759 175.800 0.161 0.000 1.122 193 F CA -0.552 57.485 58.000 0.061 0.000 1.139 193 F CB 0.364 39.348 39.000 -0.027 0.000 1.220 193 F HN 0.330 nan 8.300 nan 0.000 0.499 194 I N 4.470 125.236 120.570 0.325 0.000 2.365 194 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 194 I C -0.222 176.001 176.117 0.177 0.000 1.004 194 I CA -0.619 60.819 61.300 0.230 0.000 1.311 194 I CB 0.879 38.946 38.000 0.111 0.000 1.401 194 I HN 0.288 nan 8.210 nan 0.000 0.491 195 L N 8.124 129.383 121.223 0.061 0.000 2.462 195 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 195 L C 0.768 177.512 176.870 -0.210 0.000 1.166 195 L CA 0.619 55.252 54.840 -0.345 0.000 0.880 195 L CB 0.768 42.626 42.059 -0.334 0.000 1.142 195 L HN 0.580 nan 8.230 nan 0.000 0.473 196 V N -0.314 119.444 119.914 -0.260 0.000 3.451 196 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 196 V C -0.154 175.846 176.094 -0.156 0.000 1.502 196 V CA -0.001 62.214 62.300 -0.141 0.000 1.026 196 V CB 0.235 32.014 31.823 -0.073 0.000 0.840 196 V HN 0.785 nan 8.190 nan 0.000 0.437 197 D N 1.156 121.413 120.400 -0.240 0.000 2.319 197 D HA 0.314 4.954 4.640 -0.000 0.000 0.237 197 D C -0.691 175.466 176.300 -0.238 0.000 1.353 197 D CA -0.162 53.722 54.000 -0.192 0.000 0.992 197 D CB 1.567 42.279 40.800 -0.146 0.000 1.368 197 D HN 0.281 nan 8.370 nan 0.000 0.564 198 K N 1.650 121.942 120.400 -0.180 0.000 2.237 198 K HA 0.196 4.516 4.320 -0.000 0.000 0.270 198 K C -0.277 176.270 176.600 -0.089 0.000 1.015 198 K CA -0.321 55.880 56.287 -0.143 0.000 0.949 198 K CB 0.674 33.131 32.500 -0.072 0.000 0.976 198 K HN 0.408 nan 8.250 nan 0.000 0.472 199 D N 1.983 122.349 120.400 -0.057 0.000 3.060 199 D HA -0.171 4.469 4.640 -0.000 0.000 0.209 199 D C -1.023 175.249 176.300 -0.046 0.000 1.232 199 D CA 0.345 54.328 54.000 -0.029 0.000 0.841 199 D CB -0.311 40.487 40.800 -0.003 0.000 0.863 199 D HN 0.169 nan 8.370 nan 0.000 0.389 200 V N 3.793 123.671 119.914 -0.059 0.000 2.686 200 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 200 V C 0.967 177.035 176.094 -0.043 0.000 1.055 200 V CA 0.183 62.449 62.300 -0.058 0.000 1.050 200 V CB 1.504 33.289 31.823 -0.064 0.000 0.984 200 V HN 0.266 nan 8.190 nan 0.000 0.482 201 K N 4.305 124.679 120.400 -0.043 0.000 2.426 201 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 201 K C -0.766 175.812 176.600 -0.036 0.000 0.941 201 K CA -0.784 55.482 56.287 -0.035 0.000 0.808 201 K CB 3.144 35.627 32.500 -0.029 0.000 1.265 201 K HN 0.547 nan 8.250 nan 0.000 0.432 202 I N 1.537 122.092 120.570 -0.026 0.000 2.499 202 I HA 0.151 4.321 4.170 -0.000 0.000 0.296 202 I C 0.189 176.299 176.117 -0.011 0.000 0.992 202 I CA -0.483 60.804 61.300 -0.020 0.000 1.297 202 I CB 0.922 38.918 38.000 -0.006 0.000 1.410 202 I HN 0.405 nan 8.210 nan 0.000 0.507 203 K N 4.899 125.294 120.400 -0.009 0.000 2.397 203 K HA -0.017 4.303 4.320 -0.000 0.000 0.265 203 K C 0.699 177.308 176.600 0.016 0.000 0.982 203 K CA 0.167 56.454 56.287 -0.000 0.000 0.931 203 K CB 0.529 33.031 32.500 0.004 0.000 0.943 203 K HN 0.550 nan 8.250 nan 0.000 0.501 204 K N 1.111 121.522 120.400 0.019 0.000 2.167 204 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 204 K C 0.279 176.910 176.600 0.051 0.000 1.052 204 K CA 1.111 57.416 56.287 0.030 0.000 0.956 204 K CB 0.226 32.741 32.500 0.026 0.000 0.735 204 K HN 0.291 nan 8.250 nan 0.000 0.451 205 K N -0.128 120.303 120.400 0.051 0.000 2.553 205 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 205 K C -0.847 175.782 176.600 0.049 0.000 0.953 205 K CA -0.538 55.796 56.287 0.078 0.000 0.800 205 K CB 1.916 34.466 32.500 0.083 0.000 1.243 205 K HN 0.088 nan 8.250 nan 0.000 0.435 206 G N 1.731 110.577 108.800 0.075 0.000 2.613 206 G HA2 0.358 4.318 3.960 -0.000 0.000 0.303 206 G HA3 0.358 4.318 3.960 -0.000 0.000 0.303 206 G C -0.482 174.295 174.900 -0.205 0.000 1.312 206 G CA -0.567 44.538 45.100 0.008 0.000 1.036 206 G HN 0.616 nan 8.290 nan 0.000 0.513 207 K N -0.547 119.668 120.400 -0.308 0.000 2.706 207 K HA 0.357 4.677 4.320 -0.000 0.000 0.203 207 K C -0.624 175.766 176.600 -0.351 0.000 1.102 207 K CA 0.007 55.828 56.287 -0.776 0.000 1.058 207 K CB 0.831 33.053 32.500 -0.464 0.000 0.779 207 K HN 0.255 nan 8.250 nan 0.000 0.483 208 I N 1.586 122.175 120.570 0.032 0.000 2.569 208 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 208 I C -1.200 175.147 176.117 0.384 0.000 1.088 208 I CA -1.424 59.995 61.300 0.198 0.000 1.047 208 I CB 1.727 39.748 38.000 0.035 0.000 1.237 208 I HN 0.037 nan 8.210 nan 0.000 0.421 209 Y N 3.591 124.008 120.300 0.195 0.000 2.393 209 Y HA 0.783 5.333 4.550 0.000 0.000 0.341 209 Y C -0.560 175.389 175.900 0.081 0.000 0.988 209 Y CA -1.489 56.688 58.100 0.127 0.000 1.078 209 Y CB 1.760 40.234 38.460 0.024 0.000 1.203 209 Y HN 0.402 nan 8.280 nan 0.000 0.453 210 S N 6.477 122.212 115.700 0.058 0.000 2.707 210 S HA 0.830 5.300 4.470 -0.000 0.000 0.303 210 S C -1.314 173.271 174.600 -0.024 0.000 1.132 210 S CA -0.565 57.662 58.200 0.045 0.000 1.046 210 S CB 0.009 63.381 63.200 0.286 0.000 1.004 210 S HN 1.183 nan 8.310 nan 0.000 0.483 211 L N 2.362 123.423 121.223 -0.270 0.000 2.940 211 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 211 L C -1.615 174.614 176.870 -1.069 0.000 1.030 211 L CA -1.105 53.350 54.840 -0.643 0.000 0.928 211 L CB 1.554 43.330 42.059 -0.473 0.000 1.506 211 L HN 0.540 nan 8.230 nan 0.000 0.405 212 N N 1.123 119.045 118.700 -1.297 0.000 2.406 212 N HA 0.192 4.932 4.740 -0.000 0.000 0.251 212 N C -0.153 175.119 175.510 -0.397 0.000 1.069 212 N CA 0.021 52.441 53.050 -1.050 0.000 0.947 212 N CB 0.801 38.696 38.487 -0.987 0.000 1.111 212 N HN 0.771 nan 8.380 nan 0.000 0.497 213 E N 1.830 121.899 120.200 -0.218 0.000 2.365 213 E HA 0.060 4.410 4.350 -0.000 0.000 0.188 213 E C 1.083 177.599 176.600 -0.140 0.000 1.102 213 E CA -0.195 56.186 56.400 -0.030 0.000 0.927 213 E CB 0.164 29.892 29.700 0.048 0.000 1.073 213 E HN 0.781 nan 8.360 nan 0.000 0.467 214 G N 0.305 108.976 108.800 -0.216 0.000 2.408 214 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 214 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 214 G C 1.051 175.905 174.900 -0.077 0.000 1.177 214 G CA -0.108 44.930 45.100 -0.105 0.000 0.802 214 G HN 0.376 nan 8.290 nan 0.000 0.533 215 Y N 1.714 121.768 120.300 -0.409 0.000 2.621 215 Y HA 0.091 4.641 4.550 -0.000 0.000 0.330 215 Y C 2.807 178.094 175.900 -1.020 0.000 1.219 215 Y CA -0.422 57.347 58.100 -0.552 0.000 1.286 215 Y CB -0.159 38.035 38.460 -0.443 0.000 1.053 215 Y HN 0.295 nan 8.280 nan 0.000 0.498 216 A N 1.479 123.807 122.820 -0.820 0.000 1.927 216 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 216 A C 2.253 179.625 177.584 -0.354 0.000 1.185 216 A CA 2.183 53.783 52.037 -0.729 0.000 0.639 216 A CB -0.573 18.294 19.000 -0.221 0.000 0.820 216 A HN 0.520 nan 8.150 nan 0.000 0.451 217 K N -0.934 119.333 120.400 -0.222 0.000 2.281 217 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 217 K C 0.255 176.796 176.600 -0.099 0.000 1.046 217 K CA 1.735 57.954 56.287 -0.113 0.000 0.938 217 K CB -0.104 32.343 32.500 -0.087 0.000 0.737 217 K HN 0.433 nan 8.250 nan 0.000 0.458 218 D N -0.267 120.036 120.400 -0.162 0.000 2.440 218 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 218 D C -0.476 175.872 176.300 0.079 0.000 1.150 218 D CA -0.102 53.860 54.000 -0.064 0.000 0.832 218 D CB 0.200 40.938 40.800 -0.104 0.000 0.992 218 D HN 0.000 nan 8.370 nan 0.000 0.502 219 F N 2.091 122.069 119.950 0.047 0.000 2.450 219 F HA 0.117 4.644 4.527 -0.000 0.000 0.339 219 F C 1.206 177.026 175.800 0.033 0.000 1.146 219 F CA -1.517 56.510 58.000 0.044 0.000 1.267 219 F CB 0.371 39.391 39.000 0.033 0.000 1.178 219 F HN -0.123 nan 8.300 nan 0.000 0.585 220 D N 3.727 124.272 120.400 0.242 0.000 2.264 220 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 220 D C -1.793 174.537 176.300 0.049 0.000 1.070 220 D CA -1.669 52.397 54.000 0.111 0.000 0.912 220 D CB 1.210 42.058 40.800 0.079 0.000 1.193 220 D HN 0.153 nan 8.370 nan 0.000 0.427 221 P HA -0.355 nan 4.420 nan 0.000 0.217 221 P C 1.217 178.330 177.300 -0.312 0.000 1.158 221 P CA 2.329 65.385 63.100 -0.072 0.000 0.887 221 P CB -0.110 31.617 31.700 0.045 0.000 0.792 222 A N -0.265 122.227 122.820 -0.546 0.000 1.917 222 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 222 A C 2.552 180.048 177.584 -0.147 0.000 1.182 222 A CA 2.442 54.127 52.037 -0.586 0.000 0.633 222 A CB -1.655 17.052 19.000 -0.489 0.000 0.819 222 A HN 0.142 nan 8.150 nan 0.000 0.448 223 V N -0.392 119.511 119.914 -0.018 0.000 2.548 223 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 223 V C 2.665 178.720 176.094 -0.065 0.000 1.055 223 V CA 2.270 64.576 62.300 0.010 0.000 1.065 223 V CB -1.233 30.469 31.823 -0.201 0.000 0.681 223 V HN 0.618 nan 8.190 nan 0.000 0.462 224 T N -0.435 114.111 114.554 -0.012 0.000 2.737 224 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 224 T C 1.878 176.596 174.700 0.031 0.000 1.038 224 T CA 1.747 63.885 62.100 0.064 0.000 1.144 224 T CB -0.162 68.774 68.868 0.113 0.000 0.866 224 T HN 0.589 nan 8.240 nan 0.000 0.434 225 E N -0.255 119.950 120.200 0.008 0.000 2.106 225 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 225 E C 2.033 178.646 176.600 0.022 0.000 0.984 225 E CA 0.726 57.142 56.400 0.027 0.000 0.806 225 E CB -0.177 29.550 29.700 0.045 0.000 0.750 225 E HN 0.561 nan 8.360 nan 0.000 0.458 226 Y N 1.298 121.549 120.300 -0.081 0.000 2.165 226 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 226 Y C 1.960 177.758 175.900 -0.171 0.000 1.155 226 Y CA 1.436 59.488 58.100 -0.081 0.000 1.164 226 Y CB -0.144 38.340 38.460 0.039 0.000 0.978 226 Y HN 0.089 nan 8.280 nan 0.000 0.513 227 I N 0.219 120.633 120.570 -0.261 0.000 2.394 227 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 227 I C 2.249 178.155 176.117 -0.352 0.000 1.136 227 I CA 1.190 62.238 61.300 -0.420 0.000 1.425 227 I CB -1.209 36.676 38.000 -0.190 0.000 1.079 227 I HN 0.351 nan 8.210 nan 0.000 0.425 228 Q N 0.948 120.658 119.800 -0.149 0.000 2.050 228 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 228 Q C 2.319 178.288 176.000 -0.051 0.000 0.980 228 Q CA 1.387 57.192 55.803 0.005 0.000 0.840 228 Q CB -0.262 28.526 28.738 0.083 0.000 0.898 228 Q HN 0.517 nan 8.270 nan 0.000 0.424 229 R N 0.369 120.767 120.500 -0.169 0.000 2.193 229 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 229 R C 1.843 177.935 176.300 -0.347 0.000 1.110 229 R CA 0.707 56.690 56.100 -0.195 0.000 0.988 229 R CB 0.051 30.234 30.300 -0.195 0.000 0.871 229 R HN 0.054 nan 8.270 nan 0.000 0.458 230 K N 0.859 120.907 120.400 -0.588 0.000 2.186 230 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 230 K C 1.662 178.002 176.600 -0.433 0.000 1.052 230 K CA 1.028 56.895 56.287 -0.700 0.000 0.965 230 K CB 0.116 31.903 32.500 -1.188 0.000 0.746 230 K HN 0.153 nan 8.250 nan 0.000 0.457 231 K N -0.326 119.791 120.400 -0.471 0.000 2.098 231 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 231 K C 0.010 176.189 176.600 -0.701 0.000 1.051 231 K CA 0.691 56.618 56.287 -0.601 0.000 0.957 231 K CB 0.179 32.204 32.500 -0.793 0.000 0.738 231 K HN -0.028 nan 8.250 nan 0.000 0.447 232 F N 2.140 122.032 119.950 -0.097 0.000 2.531 232 F HA 0.253 4.780 4.527 0.000 0.000 0.333 232 F C -2.387 173.371 175.800 -0.071 0.000 1.292 232 F CA -3.043 54.921 58.000 -0.060 0.000 1.184 232 F CB 0.711 39.682 39.000 -0.048 0.000 1.426 232 F HN -0.165 nan 8.300 nan 0.000 0.559 233 P HA -0.025 nan 4.420 nan 0.000 0.261 233 P C -1.905 175.422 177.300 0.045 0.000 1.183 233 P CA -0.747 62.362 63.100 0.015 0.000 0.761 233 P CB 1.133 32.849 31.700 0.028 0.000 0.785 234 P HA -0.182 nan 4.420 nan 0.000 0.215 234 P C 0.780 178.097 177.300 0.029 0.000 1.153 234 P CA 1.617 64.733 63.100 0.028 0.000 0.853 234 P CB -0.100 31.611 31.700 0.018 0.000 0.788 235 D N -1.191 119.228 120.400 0.031 0.000 2.400 235 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 235 D C 0.184 176.505 176.300 0.036 0.000 1.184 235 D CA -0.434 53.585 54.000 0.032 0.000 0.853 235 D CB -1.256 39.565 40.800 0.035 0.000 0.944 235 D HN -0.051 nan 8.370 nan 0.000 0.501 236 N N 0.830 119.554 118.700 0.041 0.000 2.686 236 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 236 N C -0.012 175.524 175.510 0.043 0.000 1.082 236 N CA 0.998 54.075 53.050 0.045 0.000 0.725 236 N CB -1.012 37.498 38.487 0.037 0.000 1.009 236 N HN 0.640 nan 8.380 nan 0.000 0.545 237 S N -1.173 114.556 115.700 0.049 0.000 2.632 237 S HA 0.691 5.161 4.470 -0.000 0.000 0.267 237 S C 0.644 175.275 174.600 0.052 0.000 1.193 237 S CA -0.195 58.035 58.200 0.050 0.000 1.003 237 S CB 1.311 64.550 63.200 0.066 0.000 1.073 237 S HN 0.404 nan 8.310 nan 0.000 0.553 238 A N 1.194 124.042 122.820 0.047 0.000 2.407 238 A HA 0.621 4.941 4.320 -0.000 0.000 0.248 238 A C -2.451 175.177 177.584 0.074 0.000 1.082 238 A CA -1.399 50.662 52.037 0.039 0.000 0.785 238 A CB -0.963 18.045 19.000 0.013 0.000 1.020 238 A HN 0.675 nan 8.150 nan 0.000 0.489 239 P HA 0.311 nan 4.420 nan 0.000 0.277 239 P C -0.792 176.615 177.300 0.178 0.000 1.240 239 P CA -0.147 63.002 63.100 0.083 0.000 0.798 239 P CB 0.256 31.942 31.700 -0.023 0.000 0.979 240 Y N 0.218 120.493 120.300 -0.041 0.000 2.330 240 Y HA 0.414 4.964 4.550 -0.000 0.000 0.341 240 Y C 1.636 177.609 175.900 0.122 0.000 1.278 240 Y CA 0.222 58.354 58.100 0.053 0.000 1.453 240 Y CB -0.218 38.298 38.460 0.094 0.000 1.342 240 Y HN 0.373 nan 8.280 nan 0.000 0.590 241 G N -0.198 108.728 108.800 0.210 0.000 2.477 241 G HA2 0.593 4.553 3.960 -0.000 0.000 0.304 241 G HA3 0.593 4.553 3.960 -0.000 0.000 0.304 241 G C -1.357 173.572 174.900 0.048 0.000 1.175 241 G CA -0.428 44.731 45.100 0.099 0.000 0.907 241 G HN 0.783 nan 8.290 nan 0.000 0.509 242 A N 1.073 123.819 122.820 -0.124 0.000 2.350 242 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 242 A C -0.172 177.257 177.584 -0.257 0.000 1.118 242 A CA -0.758 51.006 52.037 -0.455 0.000 0.783 242 A CB 1.397 20.088 19.000 -0.516 0.000 1.236 242 A HN 0.561 nan 8.150 nan 0.000 0.457 243 R N 0.377 120.730 120.500 -0.244 0.000 2.668 243 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 243 R C -2.315 174.016 176.300 0.053 0.000 1.019 243 R CA -0.543 55.506 56.100 -0.086 0.000 0.894 243 R CB 1.835 32.087 30.300 -0.081 0.000 1.228 243 R HN 0.804 nan 8.270 nan 0.000 0.460 244 Y N 1.160 121.409 120.300 -0.085 0.000 2.252 244 Y HA 0.135 4.685 4.550 0.000 0.000 0.321 244 Y C 0.013 175.903 175.900 -0.016 0.000 1.208 244 Y CA -0.424 57.656 58.100 -0.032 0.000 1.258 244 Y CB 0.820 39.247 38.460 -0.056 0.000 1.235 244 Y HN 0.343 nan 8.280 nan 0.000 0.408 245 V N 3.594 123.319 119.914 -0.316 0.000 2.488 245 V HA 0.083 4.203 4.120 -0.000 0.000 0.246 245 V C 1.668 177.520 176.094 -0.404 0.000 1.046 245 V CA 2.237 64.373 62.300 -0.272 0.000 1.053 245 V CB -0.496 31.213 31.823 -0.189 0.000 0.679 245 V HN 1.317 nan 8.190 nan 0.000 0.458 246 G N 0.041 108.375 108.800 -0.777 0.000 2.159 246 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.227 246 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.227 246 G C 0.323 175.083 174.900 -0.233 0.000 0.986 246 G CA 0.304 45.061 45.100 -0.572 0.000 0.651 246 G HN 0.734 nan 8.290 nan 0.000 0.523 247 S N -0.428 115.136 115.700 -0.226 0.000 2.647 247 S HA 0.621 5.091 4.470 -0.000 0.000 0.300 247 S C 1.275 175.776 174.600 -0.166 0.000 1.129 247 S CA 0.469 58.594 58.200 -0.124 0.000 1.029 247 S CB 1.208 64.350 63.200 -0.097 0.000 1.007 247 S HN 0.576 nan 8.310 nan 0.000 0.484 248 M N 5.327 124.850 119.600 -0.129 0.000 2.073 248 M HA -0.097 4.383 4.480 -0.000 0.000 0.258 248 M C 1.282 177.367 176.300 -0.359 0.000 1.070 248 M CA 2.379 57.532 55.300 -0.246 0.000 1.103 248 M CB -0.455 32.062 32.600 -0.138 0.000 1.321 248 M HN 0.649 nan 8.290 nan 0.000 0.405 249 V N 1.008 120.747 119.914 -0.293 0.000 2.282 249 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 249 V C 2.686 178.565 176.094 -0.358 0.000 1.057 249 V CA 2.044 64.093 62.300 -0.420 0.000 1.032 249 V CB -1.931 29.715 31.823 -0.294 0.000 0.645 249 V HN 0.698 nan 8.190 nan 0.000 0.447 250 A N 0.308 122.993 122.820 -0.224 0.000 1.829 250 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 250 A C 2.067 179.559 177.584 -0.153 0.000 1.207 250 A CA 2.149 54.103 52.037 -0.139 0.000 0.622 250 A CB -0.999 17.933 19.000 -0.113 0.000 0.846 250 A HN 0.545 nan 8.150 nan 0.000 0.447 251 D N -0.379 119.884 120.400 -0.230 0.000 2.133 251 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 251 D C 2.056 178.172 176.300 -0.307 0.000 1.001 251 D CA 1.792 55.649 54.000 -0.238 0.000 0.844 251 D CB -0.554 40.086 40.800 -0.267 0.000 0.944 251 D HN 0.201 nan 8.370 nan 0.000 0.447 252 V N 0.526 120.144 119.914 -0.494 0.000 2.427 252 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 252 V C 2.301 178.275 176.094 -0.200 0.000 1.051 252 V CA 1.668 63.724 62.300 -0.406 0.000 1.048 252 V CB -0.541 30.990 31.823 -0.487 0.000 0.666 252 V HN 0.233 nan 8.190 nan 0.000 0.456 253 H N 0.463 119.372 119.070 -0.268 0.000 2.389 253 H HA -0.104 4.452 4.556 0.000 0.000 0.299 253 H C 2.433 177.769 175.328 0.013 0.000 1.081 253 H CA 1.938 57.938 56.048 -0.081 0.000 1.345 253 H CB -0.077 29.660 29.762 -0.043 0.000 1.393 253 H HN 0.213 nan 8.280 nan 0.000 0.520 254 R N -0.335 120.138 120.500 -0.046 0.000 2.092 254 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 254 R C 1.556 177.872 176.300 0.026 0.000 1.119 254 R CA 1.761 57.871 56.100 0.017 0.000 0.970 254 R CB -0.276 30.034 30.300 0.017 0.000 0.864 254 R HN 0.365 nan 8.270 nan 0.000 0.440 255 T N 1.816 116.363 114.554 -0.011 0.000 2.788 255 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 255 T C 1.673 176.373 174.700 -0.000 0.000 1.044 255 T CA 1.127 63.244 62.100 0.029 0.000 1.139 255 T CB -0.160 68.734 68.868 0.042 0.000 0.867 255 T HN 0.144 nan 8.240 nan 0.000 0.454 256 L N 1.127 122.309 121.223 -0.069 0.000 2.005 256 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 256 L C 2.433 179.228 176.870 -0.124 0.000 1.072 256 L CA 1.514 56.304 54.840 -0.083 0.000 0.744 256 L CB -0.660 41.349 42.059 -0.085 0.000 0.895 256 L HN 0.056 nan 8.230 nan 0.000 0.433 257 V N -1.368 118.413 119.914 -0.222 0.000 2.307 257 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 257 V C 2.005 177.974 176.094 -0.209 0.000 1.045 257 V CA 1.847 64.006 62.300 -0.235 0.000 1.024 257 V CB -0.704 30.943 31.823 -0.293 0.000 0.651 257 V HN 0.449 nan 8.190 nan 0.000 0.449 258 Y N 0.141 120.381 120.300 -0.099 0.000 2.462 258 Y HA 0.482 5.032 4.550 -0.000 0.000 0.261 258 Y C 1.439 177.314 175.900 -0.042 0.000 1.146 258 Y CA 0.461 58.525 58.100 -0.060 0.000 1.283 258 Y CB 0.172 38.602 38.460 -0.049 0.000 1.090 258 Y HN 0.369 nan 8.280 nan 0.000 0.526 259 G N -0.058 108.795 108.800 0.089 0.000 2.785 259 G HA2 0.278 4.237 3.960 -0.000 0.000 0.685 259 G HA3 0.278 4.237 3.960 -0.000 0.000 0.685 259 G C 0.085 175.047 174.900 0.104 0.000 1.480 259 G CA -0.293 44.849 45.100 0.070 0.000 0.915 259 G HN 1.017 nan 8.290 nan 0.000 0.576 260 G N -0.585 108.287 108.800 0.120 0.000 2.278 260 G HA2 0.519 4.479 3.960 -0.000 0.000 0.265 260 G HA3 0.519 4.479 3.960 -0.000 0.000 0.265 260 G C -0.974 174.046 174.900 0.200 0.000 1.329 260 G CA 0.017 45.224 45.100 0.180 0.000 1.017 260 G HN 2.167 nan 8.290 nan 0.000 0.472 261 I N -0.423 120.292 120.570 0.242 0.000 2.619 261 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 261 I C -1.607 174.644 176.117 0.222 0.000 1.100 261 I CA -1.193 60.231 61.300 0.206 0.000 1.043 261 I CB 1.764 39.882 38.000 0.196 0.000 1.239 261 I HN 0.652 nan 8.210 nan 0.000 0.420 262 F N 8.168 128.134 119.950 0.026 0.000 2.436 262 F HA 0.719 5.246 4.527 0.000 0.000 0.340 262 F C -1.729 174.045 175.800 -0.043 0.000 1.113 262 F CA -0.633 57.380 58.000 0.021 0.000 1.022 262 F CB 1.312 40.333 39.000 0.034 0.000 1.128 262 F HN 0.247 nan 8.300 nan 0.000 0.466 263 L N 6.787 127.511 121.223 -0.833 0.000 2.385 263 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 263 L C -1.538 174.842 176.870 -0.818 0.000 0.990 263 L CA -0.598 53.795 54.840 -0.744 0.000 0.821 263 L CB 1.865 43.600 42.059 -0.539 0.000 1.279 263 L HN 0.600 nan 8.230 nan 0.000 0.412 264 Y N 4.413 124.378 120.300 -0.558 0.000 2.643 264 Y HA 0.303 4.853 4.550 -0.000 0.000 0.290 264 Y C -2.582 173.231 175.900 -0.146 0.000 1.064 264 Y CA -1.949 55.975 58.100 -0.293 0.000 1.205 264 Y CB 0.709 39.054 38.460 -0.192 0.000 1.130 264 Y HN 0.360 nan 8.280 nan 0.000 0.593 265 P HA 0.400 nan 4.420 nan 0.000 0.275 265 P C -0.487 176.922 177.300 0.182 0.000 1.266 265 P CA -0.226 62.911 63.100 0.062 0.000 0.793 265 P CB 1.515 33.212 31.700 -0.005 0.000 1.074 266 A N 1.017 123.942 122.820 0.175 0.000 2.293 266 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 266 A C 0.431 178.123 177.584 0.180 0.000 1.119 266 A CA -0.201 51.942 52.037 0.177 0.000 0.823 266 A CB -0.023 19.065 19.000 0.146 0.000 1.097 266 A HN 0.807 nan 8.150 nan 0.000 0.491 267 N N 0.684 119.480 118.700 0.160 0.000 2.552 267 N HA 0.076 4.816 4.740 -0.000 0.000 0.208 267 N C 0.845 176.407 175.510 0.087 0.000 1.743 267 N CA 0.347 53.480 53.050 0.138 0.000 1.416 267 N CB 0.029 38.623 38.487 0.179 0.000 0.846 267 N HN 0.471 nan 8.380 nan 0.000 0.860 268 K N 0.427 120.863 120.400 0.059 0.000 2.172 268 K HA 0.247 4.567 4.320 -0.000 0.000 0.203 268 K C 1.583 178.193 176.600 0.018 0.000 1.040 268 K CA 0.279 56.578 56.287 0.021 0.000 0.974 268 K CB 0.009 32.498 32.500 -0.019 0.000 0.857 268 K HN 0.172 nan 8.250 nan 0.000 0.464 269 K N 0.305 120.715 120.400 0.015 0.000 2.127 269 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 269 K C -0.117 176.507 176.600 0.040 0.000 1.050 269 K CA 1.414 57.715 56.287 0.024 0.000 0.929 269 K CB -0.092 32.447 32.500 0.065 0.000 0.715 269 K HN 0.092 nan 8.250 nan 0.000 0.457 270 S N -2.945 112.791 115.700 0.060 0.000 2.735 270 S HA 0.096 4.566 4.470 -0.000 0.000 0.279 270 S C -2.824 171.821 174.600 0.075 0.000 0.989 270 S CA -0.957 57.277 58.200 0.057 0.000 0.883 270 S CB 1.327 64.556 63.200 0.049 0.000 1.117 270 S HN -0.175 nan 8.310 nan 0.000 0.458 271 P HA 0.201 nan 4.420 nan 0.000 0.258 271 P C 0.019 177.366 177.300 0.078 0.000 1.319 271 P CA 0.682 63.829 63.100 0.079 0.000 0.785 271 P CB -0.507 31.231 31.700 0.064 0.000 1.252 272 N N -1.515 117.229 118.700 0.073 0.000 2.143 272 N HA 0.259 4.999 4.740 -0.000 0.000 0.222 272 N C 0.630 176.179 175.510 0.065 0.000 1.264 272 N CA 0.099 53.185 53.050 0.060 0.000 0.897 272 N CB 0.790 39.302 38.487 0.040 0.000 1.092 272 N HN 0.047 nan 8.380 nan 0.000 0.516 273 G N 1.715 110.576 108.800 0.101 0.000 2.782 273 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.228 273 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.228 273 G C -0.016 174.930 174.900 0.077 0.000 1.372 273 G CA -0.052 45.126 45.100 0.130 0.000 0.862 273 G HN 0.210 nan 8.290 nan 0.000 0.547 274 K N -1.147 119.247 120.400 -0.010 0.000 2.387 274 K HA 0.342 4.662 4.320 -0.000 0.000 0.197 274 K C 1.300 177.784 176.600 -0.193 0.000 1.127 274 K CA -0.189 56.040 56.287 -0.096 0.000 0.950 274 K CB -0.010 32.447 32.500 -0.073 0.000 1.017 274 K HN 0.472 nan 8.250 nan 0.000 0.519 275 L N 2.730 123.769 121.223 -0.307 0.000 2.452 275 L HA 0.169 4.509 4.340 -0.000 0.000 0.267 275 L C -0.100 176.706 176.870 -0.107 0.000 1.188 275 L CA -0.330 54.396 54.840 -0.191 0.000 0.821 275 L CB 0.457 42.417 42.059 -0.165 0.000 1.102 275 L HN 0.037 nan 8.230 nan 0.000 0.470 276 R N 1.217 121.656 120.500 -0.103 0.000 2.297 276 R HA 0.186 4.526 4.340 -0.000 0.000 0.308 276 R C 0.632 176.755 176.300 -0.294 0.000 1.029 276 R CA -0.585 55.388 56.100 -0.213 0.000 0.929 276 R CB 0.868 30.973 30.300 -0.326 0.000 1.046 276 R HN 0.436 nan 8.270 nan 0.000 0.461 277 L N 3.138 124.219 121.223 -0.237 0.000 1.963 277 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 277 L C 1.474 178.227 176.870 -0.195 0.000 1.076 277 L CA 1.928 56.666 54.840 -0.170 0.000 0.772 277 L CB -0.546 41.445 42.059 -0.113 0.000 0.892 277 L HN 0.735 nan 8.230 nan 0.000 0.435 278 L N -1.378 119.666 121.223 -0.298 0.000 2.012 278 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 278 L C 1.954 178.800 176.870 -0.040 0.000 1.073 278 L CA 1.820 56.565 54.840 -0.157 0.000 0.748 278 L CB -0.636 41.342 42.059 -0.135 0.000 0.891 278 L HN 0.576 nan 8.230 nan 0.000 0.431 279 Y N -3.339 116.988 120.300 0.046 0.000 2.584 279 Y HA 0.383 4.933 4.550 0.000 0.000 0.254 279 Y C 1.409 177.335 175.900 0.042 0.000 1.177 279 Y CA -0.597 57.534 58.100 0.052 0.000 1.216 279 Y CB -0.320 38.151 38.460 0.018 0.000 1.172 279 Y HN 0.073 nan 8.280 nan 0.000 0.529 280 E N -0.575 119.661 120.200 0.059 0.000 3.203 280 E HA 0.073 4.423 4.350 -0.000 0.000 0.200 280 E C 1.369 177.981 176.600 0.021 0.000 1.089 280 E CA 0.736 57.172 56.400 0.060 0.000 1.430 280 E CB -0.146 29.582 29.700 0.047 0.000 1.328 280 E HN 0.335 nan 8.360 nan 0.000 0.580 281 C N 1.406 120.704 119.300 -0.003 0.000 2.541 281 C HA -0.020 4.440 4.460 -0.000 0.000 0.282 281 C C 2.384 177.402 174.990 0.047 0.000 1.263 281 C CA 0.888 59.921 59.018 0.024 0.000 1.709 281 C CB -1.387 26.359 27.740 0.010 0.000 2.097 281 C HN 0.476 nan 8.230 nan 0.000 0.480 282 N N 1.572 120.301 118.700 0.049 0.000 2.049 282 N HA -0.172 4.568 4.740 -0.000 0.000 0.198 282 N C -1.057 174.505 175.510 0.087 0.000 1.030 282 N CA 1.862 54.964 53.050 0.086 0.000 0.870 282 N CB -0.982 37.572 38.487 0.112 0.000 1.045 282 N HN 0.454 nan 8.380 nan 0.000 0.434 283 P HA -0.137 nan 4.420 nan 0.000 0.215 283 P C 1.212 178.561 177.300 0.081 0.000 1.157 283 P CA 1.279 64.385 63.100 0.010 0.000 0.868 283 P CB 0.073 31.752 31.700 -0.035 0.000 0.788 284 M N -1.162 118.475 119.600 0.061 0.000 2.229 284 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 284 M C 2.079 178.431 176.300 0.086 0.000 1.063 284 M CA 1.687 57.022 55.300 0.059 0.000 1.114 284 M CB -1.914 30.680 32.600 -0.009 0.000 1.387 284 M HN -0.099 nan 8.290 nan 0.000 0.420 285 A N -1.209 121.669 122.820 0.097 0.000 1.968 285 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 285 A C 2.107 179.761 177.584 0.117 0.000 1.169 285 A CA 0.939 53.033 52.037 0.094 0.000 0.638 285 A CB -0.912 18.142 19.000 0.089 0.000 0.812 285 A HN 0.493 nan 8.150 nan 0.000 0.446 286 Y N 0.135 120.445 120.300 0.017 0.000 2.314 286 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 286 Y C 2.192 178.098 175.900 0.010 0.000 1.129 286 Y CA 1.549 59.656 58.100 0.011 0.000 1.201 286 Y CB -0.043 38.414 38.460 -0.005 0.000 0.999 286 Y HN 0.062 nan 8.280 nan 0.000 0.541 287 V N 0.067 120.096 119.914 0.191 0.000 2.307 287 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 287 V C 2.407 178.509 176.094 0.013 0.000 1.045 287 V CA 1.843 64.207 62.300 0.106 0.000 1.024 287 V CB -0.595 31.325 31.823 0.161 0.000 0.651 287 V HN 0.392 nan 8.190 nan 0.000 0.449 288 M N -0.334 119.285 119.600 0.032 0.000 2.082 288 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 288 M C 2.218 178.496 176.300 -0.036 0.000 1.071 288 M CA 1.889 57.194 55.300 0.009 0.000 1.103 288 M CB -1.301 31.315 32.600 0.027 0.000 1.307 288 M HN 0.408 nan 8.290 nan 0.000 0.409 289 E N -0.386 119.775 120.200 -0.065 0.000 2.160 289 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 289 E C 1.956 178.468 176.600 -0.146 0.000 0.991 289 E CA 0.903 57.243 56.400 -0.099 0.000 0.810 289 E CB 0.078 29.712 29.700 -0.111 0.000 0.742 289 E HN 0.288 nan 8.360 nan 0.000 0.466 290 K N -0.257 120.011 120.400 -0.220 0.000 2.228 290 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 290 K C 1.513 178.054 176.600 -0.099 0.000 1.051 290 K CA 0.693 56.857 56.287 -0.206 0.000 0.960 290 K CB 0.157 32.487 32.500 -0.283 0.000 0.743 290 K HN 0.021 nan 8.250 nan 0.000 0.458 291 A N 0.336 123.114 122.820 -0.070 0.000 2.302 291 A HA 0.316 4.636 4.320 -0.000 0.000 0.219 291 A C 1.000 178.564 177.584 -0.034 0.000 1.243 291 A CA 0.615 52.628 52.037 -0.040 0.000 0.856 291 A CB -0.401 18.584 19.000 -0.024 0.000 0.893 291 A HN 0.310 nan 8.150 nan 0.000 0.491 292 G N -1.430 107.345 108.800 -0.041 0.000 2.198 292 G HA2 0.010 3.970 3.960 -0.000 0.000 0.257 292 G HA3 0.010 3.970 3.960 -0.000 0.000 0.257 292 G C 0.580 175.472 174.900 -0.014 0.000 1.042 292 G CA 0.507 45.590 45.100 -0.028 0.000 0.791 292 G HN 1.332 nan 8.290 nan 0.000 0.502 293 G N -1.522 107.270 108.800 -0.014 0.000 2.938 293 G HA2 0.814 4.774 3.960 -0.000 0.000 0.258 293 G HA3 0.814 4.774 3.960 -0.000 0.000 0.258 293 G C -0.259 174.644 174.900 0.005 0.000 1.356 293 G CA -0.995 44.108 45.100 0.004 0.000 1.052 293 G HN 0.371 nan 8.290 nan 0.000 0.550 294 M N -0.213 119.398 119.600 0.018 0.000 2.530 294 M HA 0.618 5.098 4.480 -0.000 0.000 0.307 294 M C -0.935 175.379 176.300 0.023 0.000 1.161 294 M CA -0.810 54.500 55.300 0.018 0.000 0.903 294 M CB 2.723 35.336 32.600 0.021 0.000 1.711 294 M HN 0.633 nan 8.290 nan 0.000 0.451 295 A N 1.682 124.514 122.820 0.020 0.000 2.414 295 A HA 0.718 5.038 4.320 -0.000 0.000 0.286 295 A C -0.869 176.723 177.584 0.013 0.000 1.073 295 A CA -0.529 51.524 52.037 0.025 0.000 0.727 295 A CB 1.678 20.703 19.000 0.041 0.000 1.215 295 A HN 0.730 nan 8.150 nan 0.000 0.430 296 T N -0.022 114.529 114.554 -0.005 0.000 2.887 296 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 296 T C 0.990 175.667 174.700 -0.039 0.000 1.087 296 T CA 0.479 62.567 62.100 -0.020 0.000 1.009 296 T CB 1.559 70.412 68.868 -0.025 0.000 1.203 296 T HN 1.134 nan 8.240 nan 0.000 0.518 297 T N -1.171 113.352 114.554 -0.050 0.000 3.023 297 T HA 0.477 4.827 4.350 -0.000 0.000 0.253 297 T C 1.534 176.156 174.700 -0.129 0.000 1.038 297 T CA 0.900 62.968 62.100 -0.053 0.000 0.962 297 T CB 0.224 69.079 68.868 -0.020 0.000 1.018 297 T HN 1.436 nan 8.240 nan 0.000 0.521 298 G N 2.089 110.755 108.800 -0.224 0.000 2.349 298 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.213 298 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.213 298 G C 0.891 175.536 174.900 -0.424 0.000 1.044 298 G CA 0.207 44.925 45.100 -0.637 0.000 0.633 298 G HN 0.510 nan 8.290 nan 0.000 0.506 299 K N 1.061 121.376 120.400 -0.141 0.000 2.360 299 K HA 0.363 4.683 4.320 -0.000 0.000 0.196 299 K C 0.647 177.242 176.600 -0.009 0.000 1.049 299 K CA 0.960 57.242 56.287 -0.009 0.000 1.049 299 K CB 0.672 33.203 32.500 0.051 0.000 0.881 299 K HN 0.761 nan 8.250 nan 0.000 0.542 300 E N -0.716 119.469 120.200 -0.026 0.000 2.427 300 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 300 E C -1.652 174.944 176.600 -0.007 0.000 1.120 300 E CA -1.110 55.286 56.400 -0.007 0.000 0.869 300 E CB 0.597 30.301 29.700 0.007 0.000 1.393 300 E HN -0.061 nan 8.360 nan 0.000 0.443 301 A N 1.115 123.938 122.820 0.006 0.000 2.450 301 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 301 A C 1.163 178.761 177.584 0.022 0.000 1.096 301 A CA -0.238 51.807 52.037 0.013 0.000 0.778 301 A CB 0.631 19.643 19.000 0.020 0.000 1.031 301 A HN 0.506 nan 8.150 nan 0.000 0.494 302 V N 3.158 123.087 119.914 0.026 0.000 2.324 302 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 302 V C 2.261 178.387 176.094 0.053 0.000 1.060 302 V CA 2.425 64.746 62.300 0.035 0.000 1.042 302 V CB -0.842 31.007 31.823 0.043 0.000 0.650 302 V HN 0.818 nan 8.190 nan 0.000 0.450 303 L N -0.273 120.992 121.223 0.070 0.000 2.549 303 L HA -0.082 4.258 4.340 -0.000 0.000 0.229 303 L C 1.665 178.584 176.870 0.081 0.000 1.158 303 L CA 0.811 55.710 54.840 0.098 0.000 0.842 303 L CB -0.470 41.661 42.059 0.121 0.000 0.952 303 L HN 0.362 nan 8.230 nan 0.000 0.452 304 D N -0.991 119.442 120.400 0.055 0.000 2.392 304 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 304 D C 0.752 177.072 176.300 0.034 0.000 1.046 304 D CA 0.260 54.287 54.000 0.044 0.000 0.865 304 D CB 0.600 41.420 40.800 0.034 0.000 0.969 304 D HN -0.028 nan 8.370 nan 0.000 0.509 305 V N 2.598 122.530 119.914 0.030 0.000 2.599 305 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 305 V C 0.755 176.857 176.094 0.013 0.000 1.034 305 V CA 0.193 62.504 62.300 0.018 0.000 1.115 305 V CB 0.927 32.758 31.823 0.013 0.000 0.934 305 V HN 0.023 nan 8.190 nan 0.000 0.485 306 I N 7.346 127.919 120.570 0.005 0.000 2.304 306 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 306 I C -2.074 174.032 176.117 -0.018 0.000 1.018 306 I CA -1.838 59.458 61.300 -0.007 0.000 1.260 306 I CB 1.599 39.596 38.000 -0.006 0.000 1.390 306 I HN 0.456 nan 8.210 nan 0.000 0.475 307 P HA 0.070 nan 4.420 nan 0.000 0.265 307 P C 0.322 177.600 177.300 -0.037 0.000 1.193 307 P CA 0.187 63.260 63.100 -0.046 0.000 0.765 307 P CB 0.800 32.455 31.700 -0.076 0.000 0.823 308 T N -0.382 114.155 114.554 -0.028 0.000 3.038 308 T HA 0.054 4.404 4.350 -0.000 0.000 0.244 308 T C 0.143 174.834 174.700 -0.014 0.000 1.016 308 T CA 0.641 62.731 62.100 -0.016 0.000 1.098 308 T CB 0.054 68.920 68.868 -0.004 0.000 0.954 308 T HN 0.549 nan 8.240 nan 0.000 0.469 309 D N 0.554 120.943 120.400 -0.018 0.000 2.756 309 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 309 D C 1.056 177.325 176.300 -0.052 0.000 1.186 309 D CA -0.520 53.474 54.000 -0.011 0.000 0.845 309 D CB 1.948 42.766 40.800 0.030 0.000 1.610 309 D HN 0.224 nan 8.370 nan 0.000 0.465 310 I N 0.398 120.912 120.570 -0.094 0.000 2.657 310 I HA -0.143 4.027 4.170 -0.000 0.000 0.261 310 I C 0.520 176.453 176.117 -0.307 0.000 1.212 310 I CA 1.061 62.239 61.300 -0.204 0.000 1.453 310 I CB -0.243 37.602 38.000 -0.259 0.000 1.092 310 I HN 0.263 nan 8.210 nan 0.000 0.452 311 H N 1.125 120.206 119.070 0.017 0.000 2.672 311 H HA 0.263 4.819 4.556 -0.000 0.000 0.277 311 H C 0.286 175.576 175.328 -0.064 0.000 1.074 311 H CA -0.332 55.725 56.048 0.015 0.000 1.173 311 H CB 0.024 29.834 29.762 0.080 0.000 1.558 311 H HN 0.539 nan 8.280 nan 0.000 0.539 312 Q N 1.973 121.770 119.800 -0.006 0.000 2.304 312 Q HA -0.032 4.308 4.340 -0.000 0.000 0.315 312 Q C -0.166 175.800 176.000 -0.057 0.000 1.075 312 Q CA 0.316 56.105 55.803 -0.023 0.000 0.988 312 Q CB 0.658 29.372 28.738 -0.039 0.000 1.146 312 Q HN 0.332 nan 8.270 nan 0.000 0.383 313 R N 1.525 122.010 120.500 -0.025 0.000 2.528 313 R HA 0.720 5.060 4.340 -0.000 0.000 0.271 313 R C -0.986 175.298 176.300 -0.027 0.000 1.056 313 R CA -0.067 56.013 56.100 -0.034 0.000 1.117 313 R CB 1.409 31.705 30.300 -0.007 0.000 1.085 313 R HN 0.684 nan 8.270 nan 0.000 0.530 314 A N 2.224 125.027 122.820 -0.028 0.000 2.566 314 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 314 A C -2.756 174.832 177.584 0.006 0.000 1.059 314 A CA -1.672 50.360 52.037 -0.009 0.000 0.691 314 A CB 1.808 20.797 19.000 -0.018 0.000 1.282 314 A HN 0.390 nan 8.150 nan 0.000 0.401 315 P HA 0.497 nan 4.420 nan 0.000 0.279 315 P C -0.836 176.478 177.300 0.023 0.000 1.239 315 P CA -0.189 62.939 63.100 0.046 0.000 0.789 315 P CB 1.236 32.967 31.700 0.052 0.000 0.933 316 V N 4.187 124.120 119.914 0.031 0.000 2.841 316 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 316 V C -0.433 175.616 176.094 -0.075 0.000 1.090 316 V CA -0.458 61.853 62.300 0.017 0.000 0.930 316 V CB 2.012 33.896 31.823 0.102 0.000 1.014 316 V HN 0.281 nan 8.190 nan 0.000 0.425 317 I N 5.592 126.097 120.570 -0.108 0.000 2.586 317 I HA 0.716 4.886 4.170 -0.000 0.000 0.288 317 I C -0.786 175.283 176.117 -0.080 0.000 1.147 317 I CA -0.168 60.987 61.300 -0.242 0.000 1.047 317 I CB 1.808 39.498 38.000 -0.516 0.000 1.244 317 I HN 0.615 nan 8.210 nan 0.000 0.429 318 L N 3.576 124.806 121.223 0.011 0.000 2.491 318 L HA 1.180 5.520 4.340 -0.000 0.000 0.254 318 L C 0.072 176.996 176.870 0.091 0.000 1.048 318 L CA -0.368 54.510 54.840 0.064 0.000 0.855 318 L CB 1.659 43.782 42.059 0.107 0.000 1.466 318 L HN 0.868 nan 8.230 nan 0.000 0.409 319 G N -0.729 108.116 108.800 0.075 0.000 2.260 319 G HA2 0.177 4.137 3.960 -0.000 0.000 0.250 319 G HA3 0.177 4.137 3.960 -0.000 0.000 0.250 319 G C -1.217 173.724 174.900 0.069 0.000 1.340 319 G CA -0.403 44.748 45.100 0.085 0.000 1.056 319 G HN 0.825 nan 8.290 nan 0.000 0.471 320 S N 2.608 118.359 115.700 0.085 0.000 2.537 320 S HA 0.342 4.812 4.470 -0.000 0.000 0.286 320 S C -1.161 173.485 174.600 0.076 0.000 1.299 320 S CA 0.117 58.362 58.200 0.076 0.000 1.067 320 S CB 1.520 64.776 63.200 0.093 0.000 0.864 320 S HN 0.417 nan 8.310 nan 0.000 0.494 321 P HA -0.185 nan 4.420 nan 0.000 0.214 321 P C 0.869 178.208 177.300 0.064 0.000 1.172 321 P CA 1.241 64.371 63.100 0.049 0.000 0.925 321 P CB 0.044 31.765 31.700 0.035 0.000 0.793 322 D N -1.000 119.444 120.400 0.072 0.000 2.149 322 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 322 D C 1.566 177.938 176.300 0.119 0.000 1.001 322 D CA 1.292 55.345 54.000 0.088 0.000 0.849 322 D CB -0.796 40.059 40.800 0.092 0.000 0.939 322 D HN 0.269 nan 8.370 nan 0.000 0.449 323 D N -0.469 120.019 120.400 0.147 0.000 2.162 323 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 323 D C 2.248 178.627 176.300 0.131 0.000 0.967 323 D CA 0.369 54.485 54.000 0.195 0.000 0.840 323 D CB -0.019 40.931 40.800 0.250 0.000 0.972 323 D HN 0.130 nan 8.370 nan 0.000 0.482 324 V N 1.422 121.388 119.914 0.087 0.000 2.379 324 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 324 V C 2.696 178.831 176.094 0.068 0.000 1.044 324 V CA 0.922 63.255 62.300 0.055 0.000 1.036 324 V CB -0.427 31.419 31.823 0.039 0.000 0.664 324 V HN 0.145 nan 8.190 nan 0.000 0.453 325 L N -0.204 121.053 121.223 0.056 0.000 2.042 325 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 325 L C 2.650 179.537 176.870 0.028 0.000 1.076 325 L CA 1.862 56.724 54.840 0.037 0.000 0.749 325 L CB -0.524 41.557 42.059 0.038 0.000 0.893 325 L HN 0.415 nan 8.230 nan 0.000 0.432 326 E N -0.120 120.117 120.200 0.062 0.000 2.058 326 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 326 E C 2.115 178.717 176.600 0.003 0.000 0.997 326 E CA 1.600 58.050 56.400 0.082 0.000 0.801 326 E CB -0.113 29.697 29.700 0.182 0.000 0.746 326 E HN 0.400 nan 8.360 nan 0.000 0.450 327 F N 1.142 120.905 119.950 -0.312 0.000 2.134 327 F HA -0.143 4.385 4.527 0.000 0.000 0.299 327 F C 1.907 177.548 175.800 -0.265 0.000 1.097 327 F CA 1.148 58.753 58.000 -0.659 0.000 1.264 327 F CB -0.213 38.229 39.000 -0.930 0.000 1.001 327 F HN -0.030 nan 8.300 nan 0.000 0.479 328 L N 0.272 121.328 121.223 -0.277 0.000 2.191 328 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 328 L C 2.543 179.313 176.870 -0.167 0.000 1.103 328 L CA 1.411 56.095 54.840 -0.260 0.000 0.769 328 L CB -0.610 41.402 42.059 -0.078 0.000 0.908 328 L HN 0.191 nan 8.230 nan 0.000 0.438 329 K N -0.090 120.237 120.400 -0.122 0.000 2.062 329 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 329 K C 1.961 178.520 176.600 -0.067 0.000 1.051 329 K CA 1.043 57.295 56.287 -0.057 0.000 0.941 329 K CB 0.172 32.663 32.500 -0.016 0.000 0.719 329 K HN 0.075 nan 8.250 nan 0.000 0.440 330 V N 0.642 120.482 119.914 -0.124 0.000 2.427 330 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 330 V C 2.009 178.007 176.094 -0.160 0.000 1.051 330 V CA 1.563 63.806 62.300 -0.096 0.000 1.048 330 V CB -0.619 31.151 31.823 -0.088 0.000 0.666 330 V HN 0.351 nan 8.190 nan 0.000 0.456 331 Y N 1.177 121.167 120.300 -0.517 0.000 2.181 331 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 331 Y C 2.600 178.387 175.900 -0.187 0.000 1.146 331 Y CA 2.211 60.023 58.100 -0.480 0.000 1.164 331 Y CB -0.014 38.020 38.460 -0.709 0.000 0.982 331 Y HN 0.280 nan 8.280 nan 0.000 0.515 332 E N 0.168 120.364 120.200 -0.006 0.000 2.153 332 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 332 E C 2.048 178.630 176.600 -0.030 0.000 0.988 332 E CA 1.207 57.604 56.400 -0.004 0.000 0.811 332 E CB -0.118 29.589 29.700 0.011 0.000 0.746 332 E HN 0.374 nan 8.360 nan 0.000 0.466 333 K N -0.293 120.112 120.400 0.009 0.000 2.362 333 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 333 K C 0.545 177.098 176.600 -0.078 0.000 1.046 333 K CA 1.161 57.451 56.287 0.005 0.000 0.952 333 K CB 0.088 32.627 32.500 0.065 0.000 0.753 333 K HN 0.215 nan 8.250 nan 0.000 0.466 334 H N -0.988 117.971 119.070 -0.186 0.000 2.592 334 H HA 0.302 4.858 4.556 0.000 0.000 0.279 334 H C -0.332 174.866 175.328 -0.216 0.000 1.089 334 H CA -0.326 55.609 56.048 -0.188 0.000 1.150 334 H CB 0.914 30.552 29.762 -0.206 0.000 1.575 334 H HN -0.036 nan 8.280 nan 0.000 0.547 335 S N -0.095 115.535 115.700 -0.118 0.000 2.768 335 S HA 0.926 5.396 4.470 -0.000 0.000 0.300 335 S C 0.020 174.579 174.600 -0.067 0.000 1.122 335 S CA -0.053 58.074 58.200 -0.122 0.000 0.995 335 S CB 1.929 65.046 63.200 -0.139 0.000 1.195 335 S HN 0.445 nan 8.310 nan 0.000 0.547 336 A N 0.000 122.793 122.820 -0.045 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