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 2wbd_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.318 176.300 0.030 0.000 2.045 9 D CA 0.000 54.014 54.000 0.024 0.000 0.868 9 D CB 0.000 40.817 40.800 0.028 0.000 0.688 10 V N 2.853 122.786 119.914 0.031 0.000 3.139 10 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 10 V C -0.128 176.004 176.094 0.063 0.000 1.095 10 V CA 0.428 62.751 62.300 0.039 0.000 1.160 10 V CB 1.200 33.044 31.823 0.035 0.000 1.003 10 V HN 0.617 nan 8.190 nan 0.000 0.489 11 N N 1.285 120.033 118.700 0.080 0.000 2.324 11 N HA 0.495 5.235 4.740 -0.000 0.000 0.285 11 N C -0.853 174.767 175.510 0.184 0.000 1.076 11 N CA -0.087 53.044 53.050 0.135 0.000 0.864 11 N CB 2.405 40.985 38.487 0.155 0.000 1.632 11 N HN 0.888 nan 8.380 nan 0.000 0.478 12 T N -0.329 114.351 114.554 0.210 0.000 2.950 12 T HA 0.348 4.697 4.350 -0.000 0.000 0.288 12 T C 1.294 176.138 174.700 0.241 0.000 1.035 12 T CA -0.706 61.529 62.100 0.225 0.000 1.028 12 T CB 1.380 70.331 68.868 0.139 0.000 1.109 12 T HN 0.264 nan 8.240 nan 0.000 0.514 13 L N 1.426 122.696 121.223 0.078 0.000 2.042 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 13 L C 2.525 179.343 176.870 -0.086 0.000 1.076 13 L CA 2.208 56.828 54.840 -0.366 0.000 0.749 13 L CB -1.462 40.184 42.059 -0.688 0.000 0.893 13 L HN 0.955 nan 8.230 nan 0.000 0.432 14 T N -0.244 114.306 114.554 -0.006 0.000 2.708 14 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 14 T C 1.982 176.712 174.700 0.050 0.000 1.037 14 T CA 1.729 63.836 62.100 0.011 0.000 1.146 14 T CB -0.303 68.575 68.868 0.017 0.000 0.865 14 T HN 0.401 nan 8.240 nan 0.000 0.435 15 R N -0.090 120.466 120.500 0.094 0.000 2.092 15 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 15 R C 2.275 178.652 176.300 0.129 0.000 1.119 15 R CA 1.233 57.391 56.100 0.097 0.000 0.970 15 R CB -0.492 29.872 30.300 0.107 0.000 0.864 15 R HN 0.438 nan 8.270 nan 0.000 0.440 16 F N 0.862 120.842 119.950 0.051 0.000 2.075 16 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 16 F C 1.997 177.811 175.800 0.024 0.000 1.113 16 F CA 1.541 59.587 58.000 0.076 0.000 1.218 16 F CB -0.403 38.717 39.000 0.200 0.000 0.984 16 F HN -0.193 nan 8.300 nan 0.000 0.472 17 V N 0.973 120.940 119.914 0.089 0.000 2.287 17 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 17 V C 2.442 178.464 176.094 -0.119 0.000 1.053 17 V CA 2.475 64.741 62.300 -0.057 0.000 1.027 17 V CB -0.572 31.240 31.823 -0.019 0.000 0.646 17 V HN 0.435 nan 8.190 nan 0.000 0.447 18 M N -0.976 118.584 119.600 -0.066 0.000 2.159 18 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 18 M C 2.188 178.437 176.300 -0.085 0.000 1.063 18 M CA 1.856 57.120 55.300 -0.060 0.000 1.110 18 M CB -0.407 32.176 32.600 -0.027 0.000 1.374 18 M HN 0.339 nan 8.290 nan 0.000 0.411 19 E N -0.068 120.065 120.200 -0.112 0.000 2.106 19 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 19 E C 1.970 178.467 176.600 -0.173 0.000 0.984 19 E CA 0.868 57.196 56.400 -0.120 0.000 0.806 19 E CB 0.263 29.902 29.700 -0.101 0.000 0.750 19 E HN 0.337 nan 8.360 nan 0.000 0.458 20 E N -0.535 119.493 120.200 -0.287 0.000 2.072 20 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 20 E C 2.118 178.629 176.600 -0.149 0.000 0.982 20 E CA 1.017 57.252 56.400 -0.273 0.000 0.803 20 E CB -0.487 28.956 29.700 -0.429 0.000 0.755 20 E HN 0.349 nan 8.360 nan 0.000 0.453 21 G N 1.191 109.917 108.800 -0.124 0.000 2.432 21 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 21 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 21 G C 1.754 176.624 174.900 -0.050 0.000 1.135 21 G CA 0.454 45.513 45.100 -0.068 0.000 0.767 21 G HN 0.153 nan 8.290 nan 0.000 0.550 22 R N 0.139 120.605 120.500 -0.057 0.000 2.073 22 R HA 0.051 4.391 4.340 -0.000 0.000 0.229 22 R C 2.637 178.915 176.300 -0.036 0.000 1.120 22 R CA 1.086 57.162 56.100 -0.040 0.000 0.967 22 R CB -0.179 30.098 30.300 -0.038 0.000 0.862 22 R HN 0.271 nan 8.270 nan 0.000 0.436 23 K N 0.048 120.419 120.400 -0.048 0.000 2.103 23 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 23 K C 1.769 178.353 176.600 -0.028 0.000 1.048 23 K CA 1.549 57.813 56.287 -0.038 0.000 0.930 23 K CB -0.030 32.440 32.500 -0.049 0.000 0.716 23 K HN 0.131 nan 8.250 nan 0.000 0.444 24 A N 0.724 123.526 122.820 -0.030 0.000 2.275 24 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 24 A C 0.002 177.582 177.584 -0.007 0.000 1.201 24 A CA -0.112 51.916 52.037 -0.016 0.000 0.843 24 A CB -0.122 18.869 19.000 -0.016 0.000 0.873 24 A HN 0.300 nan 8.150 nan 0.000 0.492 25 R N -1.082 119.411 120.500 -0.011 0.000 3.422 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.267 25 R C 0.587 176.888 176.300 0.002 0.000 1.074 25 R CA 0.344 56.441 56.100 -0.005 0.000 0.718 25 R CB -2.566 27.732 30.300 -0.003 0.000 1.157 25 R HN 0.595 nan 8.270 nan 0.000 0.440 26 G N -0.038 108.765 108.800 0.005 0.000 2.547 26 G HA2 0.280 4.239 3.960 -0.000 0.000 0.291 26 G HA3 0.280 4.239 3.960 -0.000 0.000 0.291 26 G C 1.262 176.172 174.900 0.018 0.000 1.211 26 G CA 0.078 45.190 45.100 0.019 0.000 0.950 26 G HN 0.233 nan 8.290 nan 0.000 0.504 27 T N -3.591 110.980 114.554 0.028 0.000 2.867 27 T HA 0.248 4.598 4.350 -0.000 0.000 0.268 27 T C 1.775 176.488 174.700 0.022 0.000 1.057 27 T CA 1.566 63.680 62.100 0.023 0.000 1.136 27 T CB -0.114 68.770 68.868 0.026 0.000 0.874 27 T HN 2.085 nan 8.240 nan 0.000 0.466 28 G N 0.250 109.071 108.800 0.034 0.000 2.296 28 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.188 28 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.188 28 G C 0.650 175.580 174.900 0.050 0.000 1.000 28 G CA 0.480 45.596 45.100 0.025 0.000 0.672 28 G HN 0.500 nan 8.290 nan 0.000 0.483 29 E N -0.396 119.865 120.200 0.102 0.000 2.077 29 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 29 E C 2.440 179.136 176.600 0.159 0.000 0.989 29 E CA 1.499 58.002 56.400 0.171 0.000 0.800 29 E CB -0.075 29.769 29.700 0.240 0.000 0.746 29 E HN 0.432 nan 8.360 nan 0.000 0.452 30 L N 0.410 121.700 121.223 0.113 0.000 2.093 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 30 L C 2.167 178.953 176.870 -0.141 0.000 1.085 30 L CA 1.825 56.562 54.840 -0.171 0.000 0.755 30 L CB -0.659 41.280 42.059 -0.200 0.000 0.904 30 L HN 0.079 nan 8.230 nan 0.000 0.435 31 T N -0.870 113.643 114.554 -0.068 0.000 2.708 31 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 31 T C 1.834 176.496 174.700 -0.063 0.000 1.037 31 T CA 1.739 63.798 62.100 -0.068 0.000 1.146 31 T CB -0.114 68.728 68.868 -0.044 0.000 0.865 31 T HN 0.448 nan 8.240 nan 0.000 0.435 32 Q N 0.228 120.011 119.800 -0.028 0.000 2.084 32 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 32 Q C 2.358 178.332 176.000 -0.042 0.000 0.978 32 Q CA 1.144 56.938 55.803 -0.015 0.000 0.844 32 Q CB -0.327 28.429 28.738 0.030 0.000 0.898 32 Q HN 0.449 nan 8.270 nan 0.000 0.426 33 L N 0.269 121.455 121.223 -0.061 0.000 2.046 33 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 33 L C 1.951 178.703 176.870 -0.197 0.000 1.077 33 L CA 1.133 55.902 54.840 -0.118 0.000 0.747 33 L CB -0.037 41.929 42.059 -0.155 0.000 0.896 33 L HN 0.277 nan 8.230 nan 0.000 0.432 34 L N -0.238 120.860 121.223 -0.208 0.000 2.179 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 34 L C 2.229 178.965 176.870 -0.222 0.000 1.096 34 L CA 1.191 55.873 54.840 -0.263 0.000 0.779 34 L CB -0.537 41.381 42.059 -0.235 0.000 0.922 34 L HN 0.401 nan 8.230 nan 0.000 0.443 35 N N -0.411 118.203 118.700 -0.144 0.000 2.244 35 N HA -0.149 4.590 4.740 -0.000 0.000 0.183 35 N C 1.844 177.299 175.510 -0.093 0.000 1.016 35 N CA 1.375 54.364 53.050 -0.101 0.000 0.866 35 N CB 0.119 38.571 38.487 -0.059 0.000 0.980 35 N HN 0.028 nan 8.380 nan 0.000 0.430 36 S N -0.148 115.491 115.700 -0.103 0.000 2.383 36 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 36 S C 1.631 176.150 174.600 -0.134 0.000 1.026 36 S CA 0.635 58.780 58.200 -0.092 0.000 0.981 36 S CB -0.304 62.849 63.200 -0.077 0.000 0.818 36 S HN 0.372 nan 8.310 nan 0.000 0.472 37 L N 1.260 122.352 121.223 -0.217 0.000 2.109 37 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 37 L C 2.446 179.174 176.870 -0.236 0.000 1.086 37 L CA 1.437 56.097 54.840 -0.300 0.000 0.760 37 L CB -0.769 40.988 42.059 -0.503 0.000 0.910 37 L HN 0.529 nan 8.230 nan 0.000 0.437 38 C N -1.370 117.805 119.300 -0.209 0.000 2.435 38 C HA -0.099 4.360 4.460 -0.000 0.000 0.279 38 C C 2.555 177.606 174.990 0.102 0.000 1.321 38 C CA 1.261 60.222 59.018 -0.095 0.000 1.752 38 C CB -1.175 26.479 27.740 -0.144 0.000 1.959 38 C HN 0.617 nan 8.230 nan 0.000 0.500 39 T N 1.267 115.834 114.554 0.021 0.000 2.777 39 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 39 T C 2.264 176.980 174.700 0.026 0.000 1.040 39 T CA 1.731 63.849 62.100 0.031 0.000 1.141 39 T CB -0.550 68.317 68.868 -0.001 0.000 0.868 39 T HN 0.734 nan 8.240 nan 0.000 0.444 40 A N 0.938 123.752 122.820 -0.010 0.000 1.902 40 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 40 A C 2.560 180.173 177.584 0.049 0.000 1.181 40 A CA 1.254 53.285 52.037 -0.009 0.000 0.623 40 A CB -1.010 17.951 19.000 -0.065 0.000 0.818 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.139 120.113 119.914 0.100 0.000 2.427 41 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 41 V C 2.447 178.718 176.094 0.295 0.000 1.051 41 V CA 2.262 64.707 62.300 0.242 0.000 1.048 41 V CB -0.579 31.395 31.823 0.250 0.000 0.666 41 V HN 0.549 nan 8.190 nan 0.000 0.456 42 K N 0.221 120.757 120.400 0.226 0.000 2.057 42 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 42 K C 2.273 178.897 176.600 0.040 0.000 1.049 42 K CA 1.517 57.865 56.287 0.101 0.000 0.931 42 K CB -0.388 32.115 32.500 0.005 0.000 0.714 42 K HN 0.476 nan 8.250 nan 0.000 0.440 43 A N 1.388 124.225 122.820 0.029 0.000 1.969 43 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 43 A C 2.088 179.652 177.584 -0.033 0.000 1.169 43 A CA 1.100 53.133 52.037 -0.006 0.000 0.635 43 A CB -0.508 18.489 19.000 -0.005 0.000 0.810 43 A HN 0.164 nan 8.150 nan 0.000 0.445 44 I N -0.884 119.666 120.570 -0.032 0.000 2.252 44 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 44 I C 2.806 178.742 176.117 -0.302 0.000 1.102 44 I CA 1.466 62.680 61.300 -0.144 0.000 1.385 44 I CB -0.270 37.663 38.000 -0.111 0.000 1.064 44 I HN 0.389 nan 8.210 nan 0.000 0.414 45 S N -0.156 115.422 115.700 -0.204 0.000 2.368 45 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 45 S C 2.280 176.816 174.600 -0.107 0.000 1.030 45 S CA 1.987 60.083 58.200 -0.174 0.000 0.999 45 S CB -0.284 63.013 63.200 0.161 0.000 0.844 45 S HN 0.430 nan 8.310 nan 0.000 0.459 46 S N 0.541 116.200 115.700 -0.067 0.000 2.359 46 S HA -0.033 4.436 4.470 -0.000 0.000 0.224 46 S C 2.050 176.615 174.600 -0.058 0.000 1.035 46 S CA 1.437 59.607 58.200 -0.049 0.000 1.018 46 S CB -0.674 62.505 63.200 -0.035 0.000 0.876 46 S HN 0.688 nan 8.310 nan 0.000 0.448 47 A N 0.411 123.184 122.820 -0.078 0.000 1.968 47 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 47 A C 2.270 179.805 177.584 -0.081 0.000 1.169 47 A CA 1.435 53.433 52.037 -0.065 0.000 0.638 47 A CB -0.724 18.238 19.000 -0.064 0.000 0.812 47 A HN 0.437 nan 8.150 nan 0.000 0.446 48 V N -0.227 119.599 119.914 -0.146 0.000 2.358 48 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 48 V C 2.327 178.380 176.094 -0.070 0.000 1.047 48 V CA 2.001 64.214 62.300 -0.145 0.000 1.035 48 V CB -0.717 30.924 31.823 -0.304 0.000 0.658 48 V HN 0.440 nan 8.190 nan 0.000 0.452 49 R N 0.410 120.876 120.500 -0.057 0.000 2.346 49 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 49 R C 0.652 176.941 176.300 -0.019 0.000 1.015 49 R CA 0.055 56.141 56.100 -0.024 0.000 1.058 49 R CB -0.425 29.866 30.300 -0.014 0.000 0.921 49 R HN 0.302 nan 8.270 nan 0.000 0.475 50 K N -1.284 119.105 120.400 -0.020 0.000 3.035 50 K HA -0.212 4.108 4.320 -0.000 0.000 0.262 50 K C -0.424 176.180 176.600 0.006 0.000 1.024 50 K CA 0.953 57.238 56.287 -0.003 0.000 0.748 50 K CB -2.460 30.038 32.500 -0.003 0.000 1.247 50 K HN 0.377 nan 8.250 nan 0.000 0.482 51 A N 0.305 123.126 122.820 0.002 0.000 2.548 51 A HA 0.389 4.709 4.320 -0.000 0.000 0.247 51 A C 1.592 179.201 177.584 0.043 0.000 1.067 51 A CA 1.185 53.231 52.037 0.015 0.000 0.757 51 A CB -0.075 18.928 19.000 0.005 0.000 0.996 51 A HN 1.206 nan 8.150 nan 0.000 0.504 52 G N 1.925 110.767 108.800 0.071 0.000 2.153 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 52 G C 0.760 175.751 174.900 0.152 0.000 0.994 52 G CA 0.464 45.654 45.100 0.151 0.000 0.698 52 G HN 1.279 nan 8.290 nan 0.000 0.521 53 I N -0.129 120.498 120.570 0.095 0.000 2.567 53 I HA 0.028 4.198 4.170 -0.000 0.000 0.257 53 I C 2.667 178.882 176.117 0.164 0.000 1.184 53 I CA 1.730 63.107 61.300 0.129 0.000 1.451 53 I CB -0.199 37.844 38.000 0.071 0.000 1.089 53 I HN 0.374 nan 8.210 nan 0.000 0.441 54 A N 0.174 123.029 122.820 0.060 0.000 1.978 54 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 54 A C 2.083 179.657 177.584 -0.016 0.000 1.170 54 A CA 1.538 53.569 52.037 -0.011 0.000 0.636 54 A CB -0.924 18.007 19.000 -0.116 0.000 0.810 54 A HN 0.570 nan 8.150 nan 0.000 0.448 55 H N -0.590 118.527 119.070 0.079 0.000 2.423 55 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 55 H C 1.935 177.302 175.328 0.064 0.000 1.075 55 H CA 1.458 57.541 56.048 0.059 0.000 1.342 55 H CB -0.122 29.660 29.762 0.033 0.000 1.395 55 H HN 0.431 nan 8.280 nan 0.000 0.530 56 L N -0.124 121.219 121.223 0.200 0.000 2.201 56 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 56 L C 1.035 177.884 176.870 -0.035 0.000 1.105 56 L CA 0.963 55.855 54.840 0.087 0.000 0.775 56 L CB -0.194 41.923 42.059 0.097 0.000 0.913 56 L HN 0.192 nan 8.230 nan 0.000 0.440 57 Y N -0.327 119.976 120.300 0.006 0.000 2.683 57 Y HA 0.328 4.878 4.550 -0.000 0.000 0.297 57 Y C 1.465 177.357 175.900 -0.015 0.000 1.147 57 Y CA -0.059 58.037 58.100 -0.007 0.000 1.274 57 Y CB 0.145 38.596 38.460 -0.014 0.000 1.143 57 Y HN 0.146 nan 8.280 nan 0.000 0.527 58 G N 0.565 109.406 108.800 0.068 0.000 2.176 58 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 58 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 58 G C 1.228 176.139 174.900 0.019 0.000 1.024 58 G CA 0.557 45.679 45.100 0.037 0.000 0.755 58 G HN 0.568 nan 8.290 nan 0.000 0.507 59 I N -0.200 120.360 120.570 -0.017 0.000 2.335 59 I HA -0.026 4.143 4.170 -0.000 0.000 0.251 59 I C 2.363 178.442 176.117 -0.063 0.000 1.129 59 I CA 1.938 63.188 61.300 -0.084 0.000 1.402 59 I CB -0.033 37.837 38.000 -0.217 0.000 1.069 59 I HN 0.432 nan 8.210 nan 0.000 0.424 60 A N 0.685 123.497 122.820 -0.014 0.000 2.462 60 A HA 0.474 4.794 4.320 -0.000 0.000 0.261 60 A C 0.940 178.549 177.584 0.041 0.000 1.323 60 A CA 0.411 52.474 52.037 0.045 0.000 0.913 60 A CB -0.876 18.209 19.000 0.141 0.000 1.028 60 A HN 0.599 nan 8.150 nan 0.000 0.511 73 L N 2.903 124.130 121.223 0.007 0.000 2.093 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 73 L C 1.826 178.700 176.870 0.006 0.000 1.085 73 L CA 2.413 57.252 54.840 -0.001 0.000 0.755 73 L CB -0.338 41.717 42.059 -0.006 0.000 0.904 73 L HN 0.292 nan 8.230 nan 0.000 0.435 74 D N -1.579 118.830 120.400 0.016 0.000 2.117 74 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 74 D C 2.036 178.354 176.300 0.030 0.000 0.982 74 D CA 1.448 55.465 54.000 0.028 0.000 0.828 74 D CB -0.913 39.905 40.800 0.029 0.000 0.967 74 D HN 0.200 nan 8.370 nan 0.000 0.464 75 V N 0.527 120.453 119.914 0.020 0.000 2.343 75 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 75 V C 2.644 178.753 176.094 0.025 0.000 1.051 75 V CA 1.389 63.701 62.300 0.020 0.000 1.036 75 V CB -0.646 31.184 31.823 0.012 0.000 0.654 75 V HN 0.153 nan 8.190 nan 0.000 0.451 76 L N -0.078 121.155 121.223 0.017 0.000 2.046 76 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 76 L C 2.545 179.428 176.870 0.021 0.000 1.077 76 L CA 2.166 57.013 54.840 0.013 0.000 0.747 76 L CB -0.574 41.485 42.059 0.000 0.000 0.896 76 L HN 0.260 nan 8.230 nan 0.000 0.432 77 S N -0.260 115.456 115.700 0.027 0.000 2.368 77 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 77 S C 1.817 176.470 174.600 0.089 0.000 1.030 77 S CA 1.580 59.807 58.200 0.046 0.000 0.999 77 S CB -0.642 62.592 63.200 0.057 0.000 0.844 77 S HN 0.604 nan 8.310 nan 0.000 0.459 78 N N 1.270 120.034 118.700 0.107 0.000 2.149 78 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 78 N C 1.042 176.632 175.510 0.134 0.000 1.019 78 N CA 1.500 54.647 53.050 0.162 0.000 0.857 78 N CB -0.152 38.395 38.487 0.099 0.000 0.997 78 N HN 0.203 nan 8.380 nan 0.000 0.426 79 D N -0.459 119.985 120.400 0.073 0.000 2.194 79 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 79 D C 1.889 178.208 176.300 0.031 0.000 0.964 79 D CA 0.465 54.494 54.000 0.050 0.000 0.846 79 D CB -0.139 40.678 40.800 0.029 0.000 0.962 79 D HN 0.303 nan 8.370 nan 0.000 0.490 80 L N 0.134 121.371 121.223 0.023 0.000 2.093 80 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 80 L C 2.351 179.204 176.870 -0.029 0.000 1.085 80 L CA 0.677 55.516 54.840 -0.001 0.000 0.755 80 L CB -0.229 41.828 42.059 -0.002 0.000 0.904 80 L HN -0.046 nan 8.230 nan 0.000 0.435 81 V N -1.534 118.359 119.914 -0.036 0.000 2.407 81 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 81 V C 2.524 178.532 176.094 -0.142 0.000 1.041 81 V CA 1.010 63.203 62.300 -0.178 0.000 1.040 81 V CB -0.412 31.179 31.823 -0.386 0.000 0.671 81 V HN 0.277 nan 8.190 nan 0.000 0.455 82 M N 0.868 120.496 119.600 0.047 0.000 2.082 82 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 82 M C 2.177 178.484 176.300 0.012 0.000 1.071 82 M CA 2.227 57.583 55.300 0.093 0.000 1.103 82 M CB -1.763 30.913 32.600 0.126 0.000 1.307 82 M HN 0.483 nan 8.290 nan 0.000 0.409 83 N N -0.249 118.452 118.700 0.003 0.000 2.120 83 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 83 N C 1.558 177.050 175.510 -0.030 0.000 1.024 83 N CA 1.446 54.489 53.050 -0.012 0.000 0.852 83 N CB 0.025 38.509 38.487 -0.005 0.000 1.003 83 N HN 0.117 nan 8.380 nan 0.000 0.424 84 M N 0.024 119.597 119.600 -0.045 0.000 2.132 84 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 84 M C 2.024 178.286 176.300 -0.063 0.000 1.065 84 M CA 1.083 56.351 55.300 -0.052 0.000 1.122 84 M CB -1.100 31.459 32.600 -0.070 0.000 1.365 84 M HN 0.248 nan 8.290 nan 0.000 0.411 85 L N -0.406 120.760 121.223 -0.094 0.000 2.027 85 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 85 L C 2.507 179.344 176.870 -0.056 0.000 1.074 85 L CA 1.217 56.005 54.840 -0.087 0.000 0.745 85 L CB -0.617 41.370 42.059 -0.120 0.000 0.898 85 L HN 0.285 nan 8.230 nan 0.000 0.433 86 K N 0.168 120.533 120.400 -0.058 0.000 2.034 86 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 86 K C 2.005 178.500 176.600 -0.175 0.000 1.051 86 K CA 2.033 58.260 56.287 -0.099 0.000 0.931 86 K CB -0.327 32.125 32.500 -0.081 0.000 0.715 86 K HN 0.369 nan 8.250 nan 0.000 0.446 87 S N 0.204 115.842 115.700 -0.103 0.000 2.650 87 S HA -0.018 4.452 4.470 -0.000 0.000 0.219 87 S C 1.639 176.310 174.600 0.118 0.000 0.960 87 S CA 0.713 58.879 58.200 -0.056 0.000 0.925 87 S CB -0.007 63.204 63.200 0.017 0.000 0.775 87 S HN 0.280 nan 8.310 nan 0.000 0.525 88 S N 0.589 116.334 115.700 0.075 0.000 2.470 88 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 88 S C 0.566 175.363 174.600 0.328 0.000 1.006 88 S CA -0.146 58.150 58.200 0.159 0.000 0.934 88 S CB -1.077 62.156 63.200 0.055 0.000 0.778 88 S HN 0.515 nan 8.310 nan 0.000 0.517 89 F N 0.102 120.059 119.950 0.011 0.000 3.043 89 F HA -0.209 4.318 4.527 -0.000 0.000 0.290 89 F C 1.067 176.889 175.800 0.037 0.000 0.844 89 F CA 0.349 58.360 58.000 0.019 0.000 1.184 89 F CB -1.571 37.435 39.000 0.011 0.000 1.246 89 F HN 0.431 nan 8.300 nan 0.000 0.536 90 A N -1.330 121.584 122.820 0.158 0.000 2.551 90 A HA 0.525 4.845 4.320 -0.000 0.000 0.252 90 A C 0.829 178.531 177.584 0.197 0.000 1.199 90 A CA 0.735 52.888 52.037 0.193 0.000 0.972 90 A CB 0.341 19.466 19.000 0.209 0.000 1.153 90 A HN 0.452 nan 8.150 nan 0.000 0.559 91 T N -4.064 110.554 114.554 0.106 0.000 2.916 91 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 91 T C 0.479 175.208 174.700 0.049 0.000 1.064 91 T CA -0.005 62.158 62.100 0.106 0.000 1.011 91 T CB 1.456 70.377 68.868 0.088 0.000 1.152 91 T HN 0.747 nan 8.240 nan 0.000 0.510 92 C N -0.098 119.235 119.300 0.055 0.000 4.049 92 C HA 0.676 5.136 4.460 -0.000 0.000 0.493 92 C C -0.189 174.821 174.990 0.033 0.000 1.535 92 C CA -0.335 58.698 59.018 0.025 0.000 2.218 92 C CB -0.563 27.184 27.740 0.013 0.000 3.323 92 C HN 0.701 nan 8.230 nan 0.000 0.654 93 V N 1.834 121.785 119.914 0.062 0.000 2.808 93 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 93 V C -1.116 175.042 176.094 0.107 0.000 1.099 93 V CA -0.224 62.115 62.300 0.065 0.000 0.920 93 V CB 1.989 33.843 31.823 0.052 0.000 1.014 93 V HN 0.382 nan 8.190 nan 0.000 0.425 94 L N 4.334 125.619 121.223 0.104 0.000 2.438 94 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 94 L C -1.101 175.795 176.870 0.043 0.000 0.972 94 L CA -0.700 54.238 54.840 0.162 0.000 0.831 94 L CB 2.326 44.528 42.059 0.239 0.000 1.273 94 L HN 0.368 nan 8.230 nan 0.000 0.405 95 V N 1.759 121.656 119.914 -0.028 0.000 2.378 95 V HA 0.464 4.584 4.120 -0.000 0.000 0.288 95 V C 0.010 175.718 176.094 -0.644 0.000 1.016 95 V CA -0.297 61.873 62.300 -0.216 0.000 0.840 95 V CB 1.698 33.461 31.823 -0.100 0.000 0.994 95 V HN 0.800 nan 8.190 nan 0.000 0.431 96 S N 2.736 117.986 115.700 -0.751 0.000 2.638 96 S HA 0.365 4.835 4.470 -0.000 0.000 0.298 96 S C 0.943 175.062 174.600 -0.801 0.000 1.111 96 S CA -0.488 57.090 58.200 -1.038 0.000 1.027 96 S CB 1.858 64.562 63.200 -0.827 0.000 1.064 96 S HN 0.797 nan 8.310 nan 0.000 0.525 97 E N 1.205 120.852 120.200 -0.921 0.000 2.118 97 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 97 E C 1.208 177.677 176.600 -0.218 0.000 0.992 97 E CA 1.271 57.333 56.400 -0.564 0.000 0.804 97 E CB 0.046 29.585 29.700 -0.268 0.000 0.741 97 E HN 0.623 nan 8.360 nan 0.000 0.458 98 E N 0.805 120.877 120.200 -0.213 0.000 2.072 98 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 98 E C -0.020 176.506 176.600 -0.123 0.000 0.982 98 E CA 0.747 57.071 56.400 -0.127 0.000 0.803 98 E CB -0.264 29.386 29.700 -0.083 0.000 0.755 98 E HN 0.271 nan 8.360 nan 0.000 0.453 99 D N 0.371 120.699 120.400 -0.119 0.000 2.232 99 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 99 D C 0.793 177.062 176.300 -0.051 0.000 1.093 99 D CA -0.236 53.710 54.000 -0.090 0.000 0.845 99 D CB 1.628 42.406 40.800 -0.037 0.000 1.124 99 D HN -0.236 nan 8.370 nan 0.000 0.467 100 K N 2.037 122.291 120.400 -0.243 0.000 2.209 100 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 100 K C 0.088 176.645 176.600 -0.072 0.000 1.048 100 K CA 1.238 57.375 56.287 -0.250 0.000 0.940 100 K CB 0.045 32.285 32.500 -0.434 0.000 0.729 100 K HN 0.674 nan 8.250 nan 0.000 0.451 101 H N -1.996 117.145 119.070 0.118 0.000 2.679 101 H HA 0.614 5.170 4.556 -0.000 0.000 0.367 101 H C -0.806 174.537 175.328 0.024 0.000 1.162 101 H CA -1.104 54.986 56.048 0.069 0.000 1.181 101 H CB 1.353 31.137 29.762 0.037 0.000 1.693 101 H HN 0.028 nan 8.280 nan 0.000 0.538 102 A N 2.596 125.499 122.820 0.139 0.000 2.462 102 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 102 A C 0.294 177.921 177.584 0.072 0.000 1.076 102 A CA -0.437 51.635 52.037 0.057 0.000 0.773 102 A CB -0.131 18.884 19.000 0.026 0.000 1.010 102 A HN 0.509 nan 8.150 nan 0.000 0.493 103 I N 3.533 124.136 120.570 0.055 0.000 2.416 103 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 103 I C 0.092 176.230 176.117 0.035 0.000 1.051 103 I CA -0.267 61.064 61.300 0.051 0.000 1.375 103 I CB 0.648 38.683 38.000 0.059 0.000 1.407 103 I HN 0.359 nan 8.210 nan 0.000 0.516 104 I N 7.569 128.148 120.570 0.015 0.000 2.325 104 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 104 I C 0.440 176.555 176.117 -0.003 0.000 1.019 104 I CA -0.599 60.704 61.300 0.005 0.000 1.302 104 I CB 1.055 39.051 38.000 -0.007 0.000 1.401 104 I HN 0.076 nan 8.210 nan 0.000 0.485 105 V N 6.595 126.505 119.914 -0.005 0.000 2.655 105 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 105 V C 1.042 177.110 176.094 -0.044 0.000 1.044 105 V CA -0.423 61.859 62.300 -0.029 0.000 1.095 105 V CB 0.224 32.024 31.823 -0.038 0.000 0.952 105 V HN 0.704 nan 8.190 nan 0.000 0.485 106 E N 6.395 126.559 120.200 -0.061 0.000 2.608 106 E HA -0.076 4.274 4.350 -0.000 0.000 0.259 106 E C -1.430 175.134 176.600 -0.061 0.000 0.951 106 E CA -0.832 55.532 56.400 -0.059 0.000 0.945 106 E CB 0.483 30.140 29.700 -0.072 0.000 0.916 106 E HN 0.477 nan 8.360 nan 0.000 0.477 107 P HA -0.295 nan 4.420 nan 0.000 0.218 107 P C 1.042 178.337 177.300 -0.010 0.000 1.165 107 P CA 1.661 64.751 63.100 -0.018 0.000 0.922 107 P CB 0.071 31.767 31.700 -0.007 0.000 0.794 108 E N -0.200 119.997 120.200 -0.005 0.000 2.502 108 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 108 E C 0.980 177.603 176.600 0.038 0.000 1.062 108 E CA 0.892 57.321 56.400 0.049 0.000 0.867 108 E CB -0.385 29.359 29.700 0.074 0.000 0.888 108 E HN 0.291 nan 8.360 nan 0.000 0.510 109 K N 0.687 120.987 120.400 -0.167 0.000 2.373 109 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 109 K C 0.214 176.637 176.600 -0.295 0.000 1.025 109 K CA -0.294 55.655 56.287 -0.563 0.000 1.115 109 K CB 0.736 32.825 32.500 -0.684 0.000 0.858 109 K HN -0.066 nan 8.250 nan 0.000 0.525 110 R N 0.459 120.911 120.500 -0.081 0.000 2.490 110 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 110 R C 0.395 176.717 176.300 0.037 0.000 1.077 110 R CA -0.127 55.959 56.100 -0.022 0.000 1.065 110 R CB 1.212 31.507 30.300 -0.010 0.000 1.003 110 R HN 0.121 nan 8.270 nan 0.000 0.470 111 G N 0.462 109.283 108.800 0.034 0.000 3.086 111 G HA2 0.195 4.155 3.960 -0.000 0.000 0.282 111 G HA3 0.195 4.155 3.960 -0.000 0.000 0.282 111 G C -0.272 174.610 174.900 -0.030 0.000 1.343 111 G CA -0.756 44.367 45.100 0.039 0.000 0.895 111 G HN 0.584 nan 8.290 nan 0.000 0.557 112 K N -1.263 119.049 120.400 -0.146 0.000 2.459 112 K HA 0.203 4.523 4.320 -0.000 0.000 0.193 112 K C -0.577 175.766 176.600 -0.429 0.000 1.030 112 K CA 0.432 56.509 56.287 -0.349 0.000 1.026 112 K CB 0.039 32.234 32.500 -0.508 0.000 0.809 112 K HN 0.303 nan 8.250 nan 0.000 0.504 113 Y N 0.791 121.117 120.300 0.044 0.000 2.387 113 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 113 Y C -0.171 175.776 175.900 0.079 0.000 1.067 113 Y CA -1.522 56.615 58.100 0.061 0.000 1.114 113 Y CB 1.841 40.327 38.460 0.043 0.000 1.208 113 Y HN -0.329 nan 8.280 nan 0.000 0.458 114 V N 4.440 124.533 119.914 0.299 0.000 2.350 114 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 114 V C -0.514 175.762 176.094 0.303 0.000 1.028 114 V CA -0.846 61.603 62.300 0.248 0.000 0.860 114 V CB 0.986 32.931 31.823 0.203 0.000 0.990 114 V HN 0.527 nan 8.190 nan 0.000 0.453 115 V N 4.162 124.236 119.914 0.267 0.000 2.394 115 V HA 0.405 4.524 4.120 -0.000 0.000 0.282 115 V C 0.005 176.344 176.094 0.408 0.000 1.031 115 V CA -0.461 62.022 62.300 0.305 0.000 0.881 115 V CB 1.434 33.393 31.823 0.226 0.000 0.982 115 V HN 0.940 nan 8.190 nan 0.000 0.451 116 C N 6.352 125.899 119.300 0.412 0.000 2.351 116 C HA 0.919 5.379 4.460 -0.000 0.000 0.326 116 C C -0.302 174.965 174.990 0.461 0.000 1.272 116 C CA -0.768 58.458 59.018 0.347 0.000 1.650 116 C CB -0.102 27.846 27.740 0.347 0.000 2.257 116 C HN 0.875 nan 8.230 nan 0.000 0.505 117 F N 0.115 120.136 119.950 0.118 0.000 2.668 117 F HA 0.618 5.145 4.527 -0.000 0.000 0.309 117 F C -1.173 174.616 175.800 -0.019 0.000 1.117 117 F CA -1.098 56.974 58.000 0.121 0.000 0.951 117 F CB 0.994 40.071 39.000 0.127 0.000 1.323 117 F HN 0.318 nan 8.300 nan 0.000 0.451 118 D N 3.192 123.762 120.400 0.283 0.000 2.441 118 D HA 0.390 5.030 4.640 -0.000 0.000 0.231 118 D C -1.964 174.514 176.300 0.296 0.000 1.073 118 D CA -2.368 51.737 54.000 0.175 0.000 0.850 118 D CB 2.290 43.242 40.800 0.252 0.000 1.062 118 D HN 0.258 nan 8.370 nan 0.000 0.524 119 P HA -0.024 nan 4.420 nan 0.000 0.217 119 P C 0.343 177.783 177.300 0.233 0.000 1.151 119 P CA 0.324 63.614 63.100 0.318 0.000 0.828 119 P CB 0.786 32.656 31.700 0.284 0.000 0.788 120 L N -0.040 121.289 121.223 0.178 0.000 2.492 120 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 120 L C -1.219 175.730 176.870 0.133 0.000 1.229 120 L CA -0.973 53.964 54.840 0.161 0.000 0.903 120 L CB 0.630 42.750 42.059 0.102 0.000 1.114 120 L HN -0.302 nan 8.230 nan 0.000 0.494 121 D N 2.080 122.567 120.400 0.146 0.000 2.350 121 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 121 D C 1.258 177.611 176.300 0.087 0.000 1.119 121 D CA 1.449 55.516 54.000 0.111 0.000 0.886 121 D CB 1.158 42.019 40.800 0.102 0.000 1.195 121 D HN 0.760 nan 8.370 nan 0.000 0.437 122 G N 2.243 111.086 108.800 0.073 0.000 2.176 122 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 122 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 122 G C 1.014 175.947 174.900 0.055 0.000 0.979 122 G CA 0.733 45.866 45.100 0.055 0.000 0.641 122 G HN 0.839 nan 8.290 nan 0.000 0.530 123 S N -0.040 115.697 115.700 0.062 0.000 2.595 123 S HA 0.203 4.673 4.470 -0.000 0.000 0.235 123 S C 2.111 176.738 174.600 0.044 0.000 0.974 123 S CA 1.496 59.727 58.200 0.051 0.000 0.942 123 S CB -0.066 63.164 63.200 0.050 0.000 0.766 123 S HN 0.597 nan 8.310 nan 0.000 0.536 124 S N 2.894 118.624 115.700 0.050 0.000 2.345 124 S HA 0.013 4.483 4.470 -0.000 0.000 0.219 124 S C 1.160 175.786 174.600 0.044 0.000 1.031 124 S CA 1.211 59.440 58.200 0.049 0.000 0.984 124 S CB -0.535 62.702 63.200 0.062 0.000 0.874 124 S HN 0.656 nan 8.310 nan 0.000 0.451 125 N N 1.100 119.825 118.700 0.042 0.000 2.375 125 N HA 0.317 5.057 4.740 -0.000 0.000 0.220 125 N C 0.866 176.393 175.510 0.028 0.000 1.170 125 N CA -0.065 53.005 53.050 0.033 0.000 0.833 125 N CB -0.165 38.338 38.487 0.027 0.000 1.069 125 N HN 0.329 nan 8.380 nan 0.000 0.479 126 I N 0.052 120.641 120.570 0.031 0.000 2.614 126 I HA -0.215 3.955 4.170 -0.000 0.000 0.258 126 I C 0.741 176.873 176.117 0.024 0.000 1.189 126 I CA 1.147 62.464 61.300 0.028 0.000 1.462 126 I CB 0.173 38.190 38.000 0.027 0.000 1.092 126 I HN 0.212 nan 8.210 nan 0.000 0.442 127 D N 0.451 120.867 120.400 0.026 0.000 2.263 127 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 127 D C 1.897 178.209 176.300 0.021 0.000 0.971 127 D CA 1.468 55.483 54.000 0.025 0.000 0.867 127 D CB -0.155 40.661 40.800 0.028 0.000 0.929 127 D HN 0.580 nan 8.370 nan 0.000 0.492 128 C N -0.261 119.050 119.300 0.018 0.000 2.693 128 C HA 0.434 4.894 4.460 -0.000 0.000 0.286 128 C C 1.510 176.507 174.990 0.011 0.000 1.277 128 C CA -0.585 58.441 59.018 0.014 0.000 1.705 128 C CB -1.473 26.275 27.740 0.012 0.000 1.879 128 C HN 0.336 nan 8.230 nan 0.000 0.607 129 L N -0.798 120.433 121.223 0.014 0.000 4.179 129 L HA -0.175 4.165 4.340 -0.000 0.000 0.418 129 L C 0.761 177.641 176.870 0.017 0.000 1.168 129 L CA 0.422 55.271 54.840 0.015 0.000 0.972 129 L CB -2.301 39.764 42.059 0.011 0.000 2.005 129 L HN 0.494 nan 8.230 nan 0.000 0.935 130 V N 1.076 120.998 119.914 0.013 0.000 2.814 130 V HA 0.022 4.142 4.120 -0.000 0.000 0.307 130 V C 1.356 177.462 176.094 0.021 0.000 1.089 130 V CA 0.764 63.068 62.300 0.006 0.000 1.212 130 V CB 1.422 33.242 31.823 -0.006 0.000 0.912 130 V HN 0.371 nan 8.190 nan 0.000 0.497 131 S N 4.898 120.608 115.700 0.017 0.000 2.558 131 S HA 0.275 4.745 4.470 -0.000 0.000 0.291 131 S C -0.214 174.418 174.600 0.053 0.000 1.306 131 S CA 0.126 58.349 58.200 0.040 0.000 1.056 131 S CB 0.737 63.944 63.200 0.011 0.000 0.836 131 S HN 1.115 nan 8.310 nan 0.000 0.504 132 V N -0.167 119.822 119.914 0.125 0.000 3.074 132 V HA 1.083 5.203 4.120 -0.000 0.000 0.314 132 V C 0.262 176.506 176.094 0.251 0.000 1.117 132 V CA -0.680 61.719 62.300 0.166 0.000 1.014 132 V CB 1.755 33.684 31.823 0.177 0.000 1.057 132 V HN 0.957 nan 8.190 nan 0.000 0.438 133 G N -0.147 108.782 108.800 0.214 0.000 2.695 133 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 133 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 133 G C -1.135 173.911 174.900 0.244 0.000 1.410 133 G CA -0.550 44.632 45.100 0.137 0.000 0.844 133 G HN 0.851 nan 8.290 nan 0.000 0.478 134 T N 0.525 115.203 114.554 0.207 0.000 2.855 134 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 134 T C -0.381 174.471 174.700 0.255 0.000 1.007 134 T CA -0.115 62.148 62.100 0.273 0.000 1.009 134 T CB 1.233 70.291 68.868 0.318 0.000 0.983 134 T HN 0.372 nan 8.240 nan 0.000 0.455 135 I N 3.973 124.713 120.570 0.283 0.000 2.499 135 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 135 I C -0.923 175.381 176.117 0.312 0.000 1.048 135 I CA -1.076 60.359 61.300 0.224 0.000 1.062 135 I CB 1.421 39.520 38.000 0.165 0.000 1.238 135 I HN 0.646 nan 8.210 nan 0.000 0.426 136 F N 3.254 123.293 119.950 0.149 0.000 2.603 136 F HA 0.992 5.519 4.527 -0.000 0.000 0.317 136 F C -0.226 175.606 175.800 0.053 0.000 1.066 136 F CA -1.067 57.005 58.000 0.121 0.000 0.941 136 F CB 2.037 41.040 39.000 0.005 0.000 1.291 136 F HN 0.392 nan 8.300 nan 0.000 0.472 137 G N 2.685 111.625 108.800 0.233 0.000 2.668 137 G HA2 0.590 4.550 3.960 -0.000 0.000 0.284 137 G HA3 0.590 4.550 3.960 -0.000 0.000 0.284 137 G C -1.851 173.032 174.900 -0.029 0.000 1.456 137 G CA -0.676 44.410 45.100 -0.023 0.000 1.214 137 G HN 0.781 nan 8.290 nan 0.000 0.568 138 I N 2.118 122.571 120.570 -0.194 0.000 2.362 138 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 138 I C -0.804 175.146 176.117 -0.279 0.000 0.994 138 I CA -0.848 60.372 61.300 -0.133 0.000 1.158 138 I CB 1.394 39.312 38.000 -0.137 0.000 1.315 138 I HN 0.379 nan 8.210 nan 0.000 0.451 139 Y N 4.210 124.582 120.300 0.120 0.000 2.562 139 Y HA 0.558 5.108 4.550 -0.000 0.000 0.343 139 Y C 0.195 176.261 175.900 0.277 0.000 1.025 139 Y CA -0.904 57.281 58.100 0.141 0.000 1.082 139 Y CB 1.542 40.053 38.460 0.085 0.000 1.264 139 Y HN 0.426 nan 8.280 nan 0.000 0.478 140 R N 2.045 122.771 120.500 0.378 0.000 2.308 140 R HA 0.219 4.559 4.340 -0.000 0.000 0.305 140 R C -0.345 176.014 176.300 0.098 0.000 1.053 140 R CA -0.708 55.492 56.100 0.166 0.000 0.957 140 R CB 0.662 31.022 30.300 0.099 0.000 1.022 140 R HN 0.641 nan 8.270 nan 0.000 0.461 141 K N 3.214 123.617 120.400 0.004 0.000 2.448 141 K HA -0.025 4.294 4.320 -0.000 0.000 0.278 141 K C 0.173 176.765 176.600 -0.014 0.000 1.009 141 K CA -0.003 56.283 56.287 -0.002 0.000 0.995 141 K CB 0.734 33.218 32.500 -0.026 0.000 0.917 141 K HN 0.449 nan 8.250 nan 0.000 0.481 142 K N 1.086 121.483 120.400 -0.006 0.000 2.308 142 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 142 K C 0.719 177.313 176.600 -0.010 0.000 1.049 142 K CA 0.473 56.758 56.287 -0.004 0.000 0.991 142 K CB 0.412 32.911 32.500 -0.002 0.000 0.836 142 K HN 0.731 nan 8.250 nan 0.000 0.500 143 S N -0.494 115.198 115.700 -0.014 0.000 2.634 143 S HA 0.238 4.708 4.470 -0.000 0.000 0.296 143 S C 0.695 175.286 174.600 -0.015 0.000 1.104 143 S CA -0.482 57.710 58.200 -0.013 0.000 0.920 143 S CB 1.692 64.885 63.200 -0.011 0.000 1.111 143 S HN 0.122 nan 8.310 nan 0.000 0.493 144 T N -1.371 113.175 114.554 -0.013 0.000 3.194 144 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 144 T C -0.069 174.624 174.700 -0.011 0.000 1.132 144 T CA -0.161 61.931 62.100 -0.013 0.000 1.028 144 T CB -0.816 68.046 68.868 -0.011 0.000 0.976 144 T HN 0.569 nan 8.240 nan 0.000 0.535 145 D N 2.480 122.874 120.400 -0.010 0.000 2.406 145 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 145 D C 0.469 176.763 176.300 -0.009 0.000 1.196 145 D CA 0.117 54.111 54.000 -0.009 0.000 0.881 145 D CB 0.322 41.116 40.800 -0.010 0.000 1.205 145 D HN 0.369 nan 8.370 nan 0.000 0.453 146 E N 1.514 121.709 120.200 -0.008 0.000 2.529 146 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 146 E C -2.201 174.394 176.600 -0.008 0.000 0.966 146 E CA -1.018 55.377 56.400 -0.008 0.000 0.937 146 E CB 0.271 29.966 29.700 -0.008 0.000 0.923 146 E HN 0.104 nan 8.360 nan 0.000 0.468 147 P HA 0.011 nan 4.420 nan 0.000 0.264 147 P C -1.077 176.221 177.300 -0.005 0.000 1.193 147 P CA 0.095 63.192 63.100 -0.005 0.000 0.763 147 P CB 0.805 32.504 31.700 -0.002 0.000 0.810 148 S N 0.484 116.182 115.700 -0.004 0.000 2.625 148 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 148 S C 0.959 175.558 174.600 -0.003 0.000 1.161 148 S CA -0.819 57.379 58.200 -0.004 0.000 0.820 148 S CB 1.348 64.544 63.200 -0.007 0.000 1.137 148 S HN 0.363 nan 8.310 nan 0.000 0.470 149 E N 1.079 121.280 120.200 0.001 0.000 2.164 149 E HA -0.260 4.090 4.350 -0.000 0.000 0.206 149 E C 1.537 178.125 176.600 -0.020 0.000 1.032 149 E CA 1.942 58.340 56.400 -0.003 0.000 0.832 149 E CB -0.335 29.370 29.700 0.008 0.000 0.742 149 E HN 0.583 nan 8.360 nan 0.000 0.460 150 K N 0.599 120.987 120.400 -0.020 0.000 2.127 150 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 150 K C 1.573 178.144 176.600 -0.048 0.000 1.047 150 K CA 1.276 57.545 56.287 -0.031 0.000 0.927 150 K CB -0.234 32.252 32.500 -0.023 0.000 0.716 150 K HN 0.229 nan 8.250 nan 0.000 0.450 151 D N 0.715 121.092 120.400 -0.039 0.000 2.309 151 D HA -0.088 4.551 4.640 -0.000 0.000 0.212 151 D C 1.625 177.875 176.300 -0.083 0.000 0.968 151 D CA 0.869 54.841 54.000 -0.046 0.000 0.882 151 D CB 0.146 40.937 40.800 -0.015 0.000 0.918 151 D HN 0.279 nan 8.370 nan 0.000 0.503 152 A N 0.344 123.115 122.820 -0.083 0.000 2.081 152 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 152 A C 1.821 179.280 177.584 -0.208 0.000 1.158 152 A CA -0.068 51.895 52.037 -0.124 0.000 0.724 152 A CB -0.230 18.743 19.000 -0.046 0.000 0.826 152 A HN 0.146 nan 8.150 nan 0.000 0.463 153 L N 1.149 122.280 121.223 -0.153 0.000 2.933 153 L HA 0.023 4.363 4.340 -0.000 0.000 0.258 153 L C 0.195 176.958 176.870 -0.179 0.000 1.253 153 L CA -0.057 54.700 54.840 -0.139 0.000 1.096 153 L CB -0.701 41.309 42.059 -0.081 0.000 1.432 153 L HN 0.466 nan 8.230 nan 0.000 0.418 154 Q N 1.558 121.161 119.800 -0.329 0.000 2.259 154 Q HA 0.300 4.640 4.340 -0.000 0.000 0.246 154 Q C -2.082 173.768 176.000 -0.250 0.000 0.920 154 Q CA -1.993 53.602 55.803 -0.347 0.000 0.895 154 Q CB 1.037 29.411 28.738 -0.607 0.000 1.220 154 Q HN 0.025 nan 8.270 nan 0.000 0.439 155 P HA -0.002 nan 4.420 nan 0.000 0.275 155 P C 0.303 177.699 177.300 0.161 0.000 1.228 155 P CA -0.015 63.102 63.100 0.028 0.000 0.786 155 P CB 0.814 32.536 31.700 0.037 0.000 0.927 156 G N 2.825 111.745 108.800 0.199 0.000 2.462 156 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 156 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 156 G C 1.543 176.591 174.900 0.247 0.000 1.121 156 G CA 0.183 45.446 45.100 0.271 0.000 0.758 156 G HN 0.402 nan 8.290 nan 0.000 0.559 157 R N 0.585 121.206 120.500 0.201 0.000 2.154 157 R HA -0.092 4.248 4.340 -0.000 0.000 0.248 157 R C 1.500 177.921 176.300 0.202 0.000 1.155 157 R CA 1.114 57.326 56.100 0.187 0.000 0.979 157 R CB -0.561 29.817 30.300 0.129 0.000 0.869 157 R HN 0.311 nan 8.270 nan 0.000 0.452 158 N N 0.341 119.190 118.700 0.248 0.000 2.398 158 N HA 0.056 4.795 4.740 -0.000 0.000 0.188 158 N C 0.158 175.807 175.510 0.231 0.000 1.122 158 N CA 0.087 53.294 53.050 0.263 0.000 0.866 158 N CB 0.071 38.727 38.487 0.282 0.000 0.970 158 N HN 0.127 nan 8.380 nan 0.000 0.462 159 L N 0.234 121.448 121.223 -0.014 0.000 2.453 159 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 159 L C 1.507 178.181 176.870 -0.327 0.000 1.182 159 L CA -0.222 54.299 54.840 -0.532 0.000 0.858 159 L CB 1.012 42.456 42.059 -1.024 0.000 1.120 159 L HN -0.088 nan 8.230 nan 0.000 0.474 160 V N 2.773 122.505 119.914 -0.303 0.000 2.426 160 V HA 0.167 4.287 4.120 -0.000 0.000 0.242 160 V C 0.724 176.733 176.094 -0.142 0.000 1.036 160 V CA 1.395 63.629 62.300 -0.110 0.000 1.044 160 V CB 0.271 32.088 31.823 -0.009 0.000 0.688 160 V HN 0.872 nan 8.190 nan 0.000 0.462 161 A N -1.366 121.296 122.820 -0.263 0.000 2.594 161 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 161 A C -1.004 176.406 177.584 -0.290 0.000 1.105 161 A CA 0.073 52.016 52.037 -0.156 0.000 0.694 161 A CB 1.846 20.841 19.000 -0.009 0.000 1.291 161 A HN 0.853 nan 8.150 nan 0.000 0.410 162 A N -0.888 121.827 122.820 -0.175 0.000 2.597 162 A HA 0.989 5.309 4.320 -0.000 0.000 0.292 162 A C -0.085 177.167 177.584 -0.554 0.000 1.057 162 A CA 0.323 52.129 52.037 -0.385 0.000 0.674 162 A CB 0.756 19.516 19.000 -0.400 0.000 1.278 162 A HN 2.779 nan 8.150 nan 0.000 0.416 163 G N -0.996 107.104 108.800 -1.168 0.000 2.452 163 G HA2 0.704 4.664 3.960 -0.000 0.000 0.224 163 G HA3 0.704 4.664 3.960 -0.000 0.000 0.224 163 G C -1.389 173.041 174.900 -0.784 0.000 1.208 163 G CA 0.769 45.335 45.100 -0.890 0.000 0.946 163 G HN 2.451 nan 8.290 nan 0.000 0.481 164 Y N -2.332 117.740 120.300 -0.381 0.000 2.638 164 Y HA 0.793 5.343 4.550 -0.000 0.000 0.334 164 Y C -0.554 175.309 175.900 -0.061 0.000 1.182 164 Y CA -1.194 56.827 58.100 -0.131 0.000 1.102 164 Y CB 0.898 39.274 38.460 -0.141 0.000 1.343 164 Y HN 1.583 nan 8.280 nan 0.000 0.463 165 A N 2.860 125.738 122.820 0.097 0.000 2.288 165 A HA 0.714 5.034 4.320 -0.000 0.000 0.320 165 A C -1.796 175.591 177.584 -0.329 0.000 1.217 165 A CA -0.677 51.257 52.037 -0.171 0.000 0.840 165 A CB 1.075 19.934 19.000 -0.234 0.000 1.179 165 A HN 0.933 nan 8.150 nan 0.000 0.504 166 L N 3.091 124.122 121.223 -0.320 0.000 2.287 166 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 166 L C -1.497 175.129 176.870 -0.407 0.000 1.022 166 L CA -0.327 54.312 54.840 -0.336 0.000 0.814 166 L CB 0.650 42.588 42.059 -0.203 0.000 1.217 166 L HN 0.573 nan 8.230 nan 0.000 0.420 167 Y N 5.298 125.622 120.300 0.041 0.000 2.821 167 Y HA 0.617 5.167 4.550 -0.000 0.000 0.331 167 Y C 0.963 176.871 175.900 0.014 0.000 1.251 167 Y CA -0.221 57.899 58.100 0.034 0.000 1.494 167 Y CB 0.251 38.735 38.460 0.040 0.000 1.493 167 Y HN 0.718 nan 8.280 nan 0.000 0.496 168 G N 0.297 109.146 108.800 0.083 0.000 2.849 168 G HA2 0.186 4.146 3.960 -0.000 0.000 0.174 168 G HA3 0.186 4.146 3.960 -0.000 0.000 0.174 168 G C 1.044 175.978 174.900 0.056 0.000 1.370 168 G CA -0.106 45.026 45.100 0.052 0.000 1.040 168 G HN 0.418 nan 8.290 nan 0.000 0.582 169 S N -0.768 114.957 115.700 0.041 0.000 2.407 169 S HA 0.145 4.615 4.470 -0.000 0.000 0.235 169 S C 1.016 175.639 174.600 0.038 0.000 1.036 169 S CA 1.485 59.707 58.200 0.037 0.000 1.013 169 S CB -0.439 62.781 63.200 0.034 0.000 0.820 169 S HN 1.497 nan 8.310 nan 0.000 0.476 170 A N -0.211 122.632 122.820 0.039 0.000 2.569 170 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 170 A C -0.569 177.045 177.584 0.050 0.000 1.136 170 A CA -0.699 51.362 52.037 0.041 0.000 0.710 170 A CB 1.133 20.151 19.000 0.030 0.000 1.303 170 A HN 0.125 nan 8.150 nan 0.000 0.413 171 T N 1.765 116.361 114.554 0.069 0.000 2.743 171 T HA 0.529 4.879 4.350 -0.000 0.000 0.292 171 T C -0.337 174.426 174.700 0.106 0.000 0.972 171 T CA 0.185 62.342 62.100 0.095 0.000 0.967 171 T CB 0.133 69.119 68.868 0.196 0.000 0.926 171 T HN 0.572 nan 8.240 nan 0.000 0.459 172 M N 4.765 124.381 119.600 0.026 0.000 2.383 172 M HA 0.625 5.105 4.480 -0.000 0.000 0.325 172 M C -1.506 174.782 176.300 -0.020 0.000 1.092 172 M CA -1.109 54.213 55.300 0.037 0.000 0.961 172 M CB 1.388 33.937 32.600 -0.085 0.000 1.672 172 M HN 0.506 nan 8.290 nan 0.000 0.438 173 L N 5.893 127.121 121.223 0.008 0.000 2.275 173 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 173 L C -1.498 175.286 176.870 -0.144 0.000 1.046 173 L CA -0.357 54.349 54.840 -0.223 0.000 0.805 173 L CB 1.461 43.110 42.059 -0.682 0.000 1.193 173 L HN 0.563 nan 8.230 nan 0.000 0.426 174 V N 6.657 126.349 119.914 -0.370 0.000 2.328 174 V HA 0.359 4.478 4.120 -0.000 0.000 0.278 174 V C -0.457 175.468 176.094 -0.281 0.000 1.021 174 V CA -0.477 61.576 62.300 -0.412 0.000 0.838 174 V CB 1.349 32.685 31.823 -0.812 0.000 0.999 174 V HN 0.584 nan 8.190 nan 0.000 0.447 175 L N 5.820 127.023 121.223 -0.033 0.000 2.294 175 L HA 0.852 5.192 4.340 -0.000 0.000 0.283 175 L C 0.229 177.148 176.870 0.081 0.000 1.015 175 L CA -0.138 54.745 54.840 0.071 0.000 0.831 175 L CB 1.185 43.328 42.059 0.140 0.000 1.217 175 L HN 0.663 nan 8.230 nan 0.000 0.420 176 A N 6.601 129.469 122.820 0.079 0.000 2.292 176 A HA 0.893 5.213 4.320 -0.000 0.000 0.319 176 A C -0.415 177.340 177.584 0.286 0.000 1.206 176 A CA -0.453 51.671 52.037 0.145 0.000 0.835 176 A CB 0.713 19.797 19.000 0.140 0.000 1.164 176 A HN 0.831 nan 8.150 nan 0.000 0.505 177 M N 0.215 119.961 119.600 0.244 0.000 3.502 177 M HA 0.293 4.773 4.480 -0.000 0.000 0.310 177 M C -0.223 176.182 176.300 0.174 0.000 1.458 177 M CA -0.743 54.716 55.300 0.265 0.000 0.782 177 M CB 0.709 33.421 32.600 0.186 0.000 1.942 177 M HN 0.587 nan 8.290 nan 0.000 0.438 178 D N 0.639 121.126 120.400 0.144 0.000 2.264 178 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 178 D C 1.643 177.976 176.300 0.056 0.000 0.966 178 D CA 1.189 55.242 54.000 0.088 0.000 0.864 178 D CB -0.094 40.756 40.800 0.082 0.000 0.933 178 D HN 0.673 nan 8.370 nan 0.000 0.499 179 C N -1.148 118.198 119.300 0.077 0.000 2.573 179 C HA 0.618 5.078 4.460 -0.000 0.000 0.273 179 C C 1.364 176.397 174.990 0.073 0.000 1.346 179 C CA -0.023 59.041 59.018 0.076 0.000 1.702 179 C CB -1.018 26.784 27.740 0.103 0.000 1.751 179 C HN 0.349 nan 8.230 nan 0.000 0.583 180 G N 0.276 109.105 108.800 0.049 0.000 2.482 180 G HA2 0.039 3.999 3.960 -0.000 0.000 0.214 180 G HA3 0.039 3.999 3.960 -0.000 0.000 0.214 180 G C -0.849 174.068 174.900 0.029 0.000 1.271 180 G CA -0.226 44.880 45.100 0.010 0.000 0.944 180 G HN 0.916 nan 8.290 nan 0.000 0.568 181 V N 1.164 121.071 119.914 -0.012 0.000 2.417 181 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 181 V C 0.010 176.051 176.094 -0.088 0.000 1.024 181 V CA -0.681 61.597 62.300 -0.036 0.000 0.861 181 V CB 1.428 33.215 31.823 -0.060 0.000 0.985 181 V HN 0.734 nan 8.190 nan 0.000 0.436 182 N N 2.305 120.934 118.700 -0.120 0.000 2.238 182 N HA 0.664 5.404 4.740 -0.000 0.000 0.302 182 N C -1.288 173.984 175.510 -0.398 0.000 1.072 182 N CA -0.440 52.401 53.050 -0.348 0.000 0.792 182 N CB 1.914 40.063 38.487 -0.564 0.000 1.425 182 N HN 0.632 nan 8.380 nan 0.000 0.478 183 C N 1.894 120.855 119.300 -0.566 0.000 2.322 183 C HA 0.578 5.038 4.460 -0.000 0.000 0.324 183 C C -0.972 173.679 174.990 -0.564 0.000 1.284 183 C CA -0.839 57.957 59.018 -0.370 0.000 1.606 183 C CB -1.135 26.502 27.740 -0.172 0.000 2.251 183 C HN 0.587 nan 8.230 nan 0.000 0.502 184 F N 2.789 122.664 119.950 -0.125 0.000 2.495 184 F HA 0.631 5.158 4.527 -0.000 0.000 0.327 184 F C 0.149 176.018 175.800 0.114 0.000 1.103 184 F CA -1.002 56.983 58.000 -0.024 0.000 0.949 184 F CB 1.317 40.289 39.000 -0.046 0.000 1.142 184 F HN 0.369 nan 8.300 nan 0.000 0.457 185 M N 4.240 124.001 119.600 0.268 0.000 2.129 185 M HA 0.469 4.949 4.480 -0.000 0.000 0.348 185 M C -1.335 175.067 176.300 0.171 0.000 1.116 185 M CA -0.895 54.519 55.300 0.188 0.000 1.022 185 M CB 1.029 33.673 32.600 0.074 0.000 1.599 185 M HN 0.549 nan 8.290 nan 0.000 0.449 186 L N 5.386 126.659 121.223 0.084 0.000 2.418 186 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 186 L C -0.637 176.147 176.870 -0.144 0.000 1.135 186 L CA 0.621 55.304 54.840 -0.262 0.000 0.870 186 L CB 0.118 41.920 42.059 -0.429 0.000 1.154 186 L HN 0.643 nan 8.230 nan 0.000 0.462 187 D N 7.682 127.991 120.400 -0.152 0.000 2.428 187 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 187 D C -1.741 174.494 176.300 -0.108 0.000 1.123 187 D CA -2.082 51.864 54.000 -0.089 0.000 0.869 187 D CB 1.484 42.252 40.800 -0.054 0.000 1.032 187 D HN 0.397 nan 8.370 nan 0.000 0.506 188 P HA -0.138 nan 4.420 nan 0.000 0.219 188 P C 1.073 178.338 177.300 -0.058 0.000 1.146 188 P CA 0.662 63.717 63.100 -0.075 0.000 0.808 188 P CB 0.228 31.900 31.700 -0.047 0.000 0.779 189 A N 0.097 122.890 122.820 -0.045 0.000 2.070 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 189 A C 2.035 179.598 177.584 -0.036 0.000 1.159 189 A CA 1.729 53.746 52.037 -0.034 0.000 0.656 189 A CB -1.151 17.835 19.000 -0.024 0.000 0.800 189 A HN 0.446 nan 8.150 nan 0.000 0.453 190 I N -7.129 113.413 120.570 -0.048 0.000 4.670 190 I HA 0.495 4.665 4.170 -0.000 0.000 0.339 190 I C 1.008 177.087 176.117 -0.064 0.000 1.310 190 I CA 0.309 61.583 61.300 -0.044 0.000 1.288 190 I CB 0.190 38.171 38.000 -0.032 0.000 1.427 190 I HN 0.311 nan 8.210 nan 0.000 0.494 191 G N 2.065 110.805 108.800 -0.100 0.000 2.225 191 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.264 191 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.264 191 G C -0.376 174.419 174.900 -0.176 0.000 1.060 191 G CA 0.086 45.099 45.100 -0.145 0.000 0.833 191 G HN 0.528 nan 8.290 nan 0.000 0.498 192 E N -0.843 119.247 120.200 -0.183 0.000 2.248 192 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 192 E C -0.498 175.996 176.600 -0.176 0.000 0.877 192 E CA -0.904 55.420 56.400 -0.126 0.000 0.759 192 E CB 1.207 30.894 29.700 -0.021 0.000 1.182 192 E HN 0.093 nan 8.360 nan 0.000 0.418 193 F N 2.469 122.430 119.950 0.018 0.000 2.472 193 F HA 0.177 4.704 4.527 -0.000 0.000 0.364 193 F C 0.608 176.495 175.800 0.145 0.000 1.090 193 F CA -0.244 57.794 58.000 0.064 0.000 1.188 193 F CB 0.416 39.413 39.000 -0.006 0.000 1.105 193 F HN 0.171 nan 8.300 nan 0.000 0.536 194 I N 5.117 125.874 120.570 0.311 0.000 2.377 194 I HA 0.163 4.333 4.170 -0.000 0.000 0.293 194 I C -0.281 175.933 176.117 0.161 0.000 0.987 194 I CA -1.100 60.325 61.300 0.208 0.000 1.185 194 I CB 1.337 39.392 38.000 0.091 0.000 1.341 194 I HN 0.314 nan 8.210 nan 0.000 0.455 195 L N 8.421 129.687 121.223 0.072 0.000 2.530 195 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 195 L C 0.814 177.546 176.870 -0.231 0.000 1.141 195 L CA 0.605 55.254 54.840 -0.318 0.000 0.905 195 L CB 0.519 42.392 42.059 -0.310 0.000 1.202 195 L HN 0.544 nan 8.230 nan 0.000 0.473 196 V N 0.033 119.782 119.914 -0.276 0.000 3.455 196 V HA 0.453 4.573 4.120 -0.000 0.000 0.250 196 V C 0.008 175.996 176.094 -0.176 0.000 1.230 196 V CA 0.139 62.343 62.300 -0.161 0.000 1.105 196 V CB 0.310 32.081 31.823 -0.088 0.000 0.850 196 V HN 0.661 nan 8.190 nan 0.000 0.461 197 D N 1.573 121.821 120.400 -0.253 0.000 2.549 197 D HA 0.484 5.124 4.640 -0.000 0.000 0.251 197 D C -0.896 175.240 176.300 -0.273 0.000 1.153 197 D CA -0.183 53.689 54.000 -0.213 0.000 0.861 197 D CB 2.232 42.928 40.800 -0.172 0.000 1.207 197 D HN 0.354 nan 8.370 nan 0.000 0.543 198 K N 0.787 121.066 120.400 -0.203 0.000 2.143 198 K HA 0.165 4.485 4.320 -0.000 0.000 0.272 198 K C -0.012 176.513 176.600 -0.125 0.000 1.001 198 K CA -0.612 55.564 56.287 -0.184 0.000 0.915 198 K CB 0.850 33.282 32.500 -0.114 0.000 1.047 198 K HN 0.209 nan 8.250 nan 0.000 0.458 199 D N 1.553 121.891 120.400 -0.103 0.000 2.755 199 D HA -0.154 4.486 4.640 -0.000 0.000 0.227 199 D C -0.562 175.697 176.300 -0.067 0.000 1.211 199 D CA 0.476 54.442 54.000 -0.056 0.000 0.663 199 D CB -0.624 40.162 40.800 -0.022 0.000 0.983 199 D HN 0.303 nan 8.370 nan 0.000 0.407 200 V N -0.670 119.191 119.914 -0.089 0.000 2.715 200 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 200 V C 0.350 176.404 176.094 -0.068 0.000 1.054 200 V CA -0.139 62.109 62.300 -0.087 0.000 1.077 200 V CB 1.571 33.329 31.823 -0.108 0.000 0.972 200 V HN 0.123 nan 8.190 nan 0.000 0.484 201 K N 5.076 125.440 120.400 -0.060 0.000 2.324 201 K HA 0.551 4.871 4.320 -0.000 0.000 0.253 201 K C -0.565 176.007 176.600 -0.047 0.000 0.932 201 K CA -0.720 55.538 56.287 -0.047 0.000 0.799 201 K CB 2.687 35.166 32.500 -0.034 0.000 1.154 201 K HN 0.917 nan 8.250 nan 0.000 0.425 202 I N 1.953 122.500 120.570 -0.038 0.000 2.638 202 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 202 I C 0.369 176.480 176.117 -0.010 0.000 1.088 202 I CA -0.169 61.114 61.300 -0.029 0.000 1.397 202 I CB 0.623 38.613 38.000 -0.017 0.000 1.414 202 I HN 0.345 nan 8.210 nan 0.000 0.566 203 K N 5.731 126.131 120.400 0.000 0.000 2.485 203 K HA -0.081 4.239 4.320 -0.000 0.000 0.277 203 K C 0.909 177.525 176.600 0.028 0.000 0.990 203 K CA 0.206 56.502 56.287 0.016 0.000 0.994 203 K CB 0.616 33.132 32.500 0.027 0.000 0.906 203 K HN 0.509 nan 8.250 nan 0.000 0.488 204 K N 2.212 122.629 120.400 0.028 0.000 2.063 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 0.119 176.755 176.600 0.061 0.000 1.048 204 K CA 1.626 57.936 56.287 0.038 0.000 0.928 204 K CB 0.206 32.725 32.500 0.032 0.000 0.713 204 K HN 0.346 nan 8.250 nan 0.000 0.442 205 K N -0.582 119.857 120.400 0.065 0.000 2.513 205 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 205 K C -0.891 175.754 176.600 0.074 0.000 0.939 205 K CA -0.665 55.681 56.287 0.098 0.000 0.793 205 K CB 2.014 34.578 32.500 0.107 0.000 1.241 205 K HN 0.206 nan 8.250 nan 0.000 0.431 206 G N 1.498 110.363 108.800 0.108 0.000 2.642 206 G HA2 0.367 4.327 3.960 -0.000 0.000 0.291 206 G HA3 0.367 4.327 3.960 -0.000 0.000 0.291 206 G C -0.404 174.356 174.900 -0.235 0.000 1.345 206 G CA -0.449 44.664 45.100 0.021 0.000 1.043 206 G HN 0.602 nan 8.290 nan 0.000 0.528 207 K N -0.972 119.196 120.400 -0.387 0.000 2.589 207 K HA 0.340 4.659 4.320 -0.000 0.000 0.198 207 K C -0.805 175.505 176.600 -0.484 0.000 1.114 207 K CA 0.032 55.795 56.287 -0.872 0.000 1.070 207 K CB 0.847 33.071 32.500 -0.460 0.000 0.860 207 K HN 0.229 nan 8.250 nan 0.000 0.536 208 I N 1.445 122.001 120.570 -0.023 0.000 2.569 208 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 208 I C -0.948 175.416 176.117 0.411 0.000 1.088 208 I CA -1.207 60.198 61.300 0.176 0.000 1.047 208 I CB 1.410 39.447 38.000 0.062 0.000 1.237 208 I HN 0.008 nan 8.210 nan 0.000 0.421 209 Y N 3.653 124.125 120.300 0.287 0.000 2.487 209 Y HA 0.847 5.397 4.550 -0.000 0.000 0.337 209 Y C -0.422 175.571 175.900 0.156 0.000 1.076 209 Y CA -1.384 56.840 58.100 0.206 0.000 1.115 209 Y CB 1.769 40.305 38.460 0.128 0.000 1.235 209 Y HN 0.410 nan 8.280 nan 0.000 0.468 210 S N 5.101 120.908 115.700 0.179 0.000 2.733 210 S HA 0.805 5.275 4.470 -0.000 0.000 0.294 210 S C -1.388 173.249 174.600 0.063 0.000 1.149 210 S CA -0.566 57.740 58.200 0.177 0.000 1.034 210 S CB 0.015 63.465 63.200 0.417 0.000 1.015 210 S HN 1.179 nan 8.310 nan 0.000 0.486 211 L N 2.477 123.561 121.223 -0.231 0.000 3.002 211 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 211 L C -1.458 174.722 176.870 -1.150 0.000 0.997 211 L CA -1.085 53.299 54.840 -0.760 0.000 0.961 211 L CB 1.339 43.151 42.059 -0.412 0.000 1.502 211 L HN 0.489 nan 8.230 nan 0.000 0.408 212 N N 1.385 119.353 118.700 -1.219 0.000 2.549 212 N HA 0.107 4.847 4.740 -0.000 0.000 0.267 212 N C 0.347 175.672 175.510 -0.308 0.000 1.182 212 N CA 0.299 52.879 53.050 -0.783 0.000 1.019 212 N CB 0.336 38.426 38.487 -0.661 0.000 1.380 212 N HN 0.790 nan 8.380 nan 0.000 0.505 213 E N 1.213 121.318 120.200 -0.158 0.000 2.516 213 E HA -0.052 4.298 4.350 -0.000 0.000 0.199 213 E C 1.325 177.832 176.600 -0.155 0.000 1.069 213 E CA 0.249 56.655 56.400 0.011 0.000 0.876 213 E CB 0.191 29.949 29.700 0.098 0.000 0.843 213 E HN 0.708 nan 8.360 nan 0.000 0.530 214 G N 0.141 108.795 108.800 -0.243 0.000 2.511 214 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 214 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 214 G C 0.741 175.590 174.900 -0.086 0.000 1.133 214 G CA 0.116 45.095 45.100 -0.201 0.000 0.792 214 G HN 0.212 nan 8.290 nan 0.000 0.539 215 Y N 1.135 121.270 120.300 -0.276 0.000 2.596 215 Y HA 0.500 5.050 4.550 -0.000 0.000 0.316 215 Y C 2.252 177.695 175.900 -0.762 0.000 1.156 215 Y CA -1.115 56.788 58.100 -0.329 0.000 1.300 215 Y CB -0.668 37.701 38.460 -0.151 0.000 1.130 215 Y HN 0.222 nan 8.280 nan 0.000 0.518 216 A N 0.892 123.188 122.820 -0.873 0.000 1.940 216 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 216 A C 2.397 179.623 177.584 -0.598 0.000 1.176 216 A CA 2.059 53.285 52.037 -1.351 0.000 0.631 216 A CB -0.384 18.243 19.000 -0.622 0.000 0.814 216 A HN 0.543 nan 8.150 nan 0.000 0.446 217 K N -0.839 119.387 120.400 -0.290 0.000 2.211 217 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 217 K C 0.408 176.962 176.600 -0.078 0.000 1.050 217 K CA 1.698 57.909 56.287 -0.127 0.000 0.945 217 K CB -0.131 32.321 32.500 -0.079 0.000 0.732 217 K HN 0.238 nan 8.250 nan 0.000 0.451 218 D N -0.053 120.288 120.400 -0.099 0.000 2.339 218 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 218 D C -0.241 176.135 176.300 0.127 0.000 1.050 218 D CA 0.008 54.003 54.000 -0.008 0.000 0.856 218 D CB -0.030 40.748 40.800 -0.037 0.000 0.922 218 D HN 0.038 nan 8.370 nan 0.000 0.518 219 F N 1.744 121.710 119.950 0.028 0.000 2.628 219 F HA -0.023 4.504 4.527 -0.000 0.000 0.362 219 F C 1.320 177.126 175.800 0.010 0.000 1.148 219 F CA -0.995 57.018 58.000 0.022 0.000 1.352 219 F CB -0.050 38.959 39.000 0.015 0.000 1.081 219 F HN -0.148 nan 8.300 nan 0.000 0.605 220 D N 4.064 124.581 120.400 0.196 0.000 2.424 220 D HA 0.120 4.760 4.640 -0.000 0.000 0.244 220 D C -1.814 174.478 176.300 -0.014 0.000 1.134 220 D CA -1.287 52.754 54.000 0.070 0.000 0.881 220 D CB 1.136 41.976 40.800 0.066 0.000 1.191 220 D HN 0.087 nan 8.370 nan 0.000 0.445 221 P HA -0.147 nan 4.420 nan 0.000 0.218 221 P C 0.723 177.691 177.300 -0.553 0.000 1.146 221 P CA 1.409 64.369 63.100 -0.233 0.000 0.813 221 P CB 0.078 31.660 31.700 -0.196 0.000 0.778 222 A N -0.800 121.670 122.820 -0.583 0.000 1.929 222 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 222 A C 2.282 179.790 177.584 -0.127 0.000 1.176 222 A CA 1.465 53.218 52.037 -0.472 0.000 0.628 222 A CB -1.528 17.301 19.000 -0.284 0.000 0.816 222 A HN 0.037 nan 8.150 nan 0.000 0.444 223 V N -0.159 119.709 119.914 -0.077 0.000 2.307 223 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 223 V C 2.737 178.724 176.094 -0.179 0.000 1.045 223 V CA 2.455 64.672 62.300 -0.139 0.000 1.024 223 V CB -1.393 30.142 31.823 -0.481 0.000 0.651 223 V HN 0.594 nan 8.190 nan 0.000 0.449 224 T N -0.388 114.108 114.554 -0.095 0.000 2.607 224 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 224 T C 1.873 176.585 174.700 0.020 0.000 1.049 224 T CA 2.132 64.270 62.100 0.063 0.000 1.162 224 T CB -0.296 68.635 68.868 0.105 0.000 0.863 224 T HN 0.601 nan 8.240 nan 0.000 0.424 225 E N -0.411 119.781 120.200 -0.014 0.000 2.051 225 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 225 E C 2.069 178.679 176.600 0.016 0.000 0.991 225 E CA 1.078 57.492 56.400 0.024 0.000 0.799 225 E CB -0.214 29.533 29.700 0.079 0.000 0.748 225 E HN 0.648 nan 8.360 nan 0.000 0.449 226 Y N 0.842 121.098 120.300 -0.073 0.000 2.181 226 Y HA -0.197 4.352 4.550 -0.000 0.000 0.288 226 Y C 1.914 177.722 175.900 -0.153 0.000 1.146 226 Y CA 1.323 59.379 58.100 -0.073 0.000 1.164 226 Y CB -0.054 38.428 38.460 0.037 0.000 0.982 226 Y HN 0.078 nan 8.280 nan 0.000 0.515 227 I N 0.725 121.149 120.570 -0.243 0.000 2.286 227 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 227 I C 2.412 178.301 176.117 -0.380 0.000 1.115 227 I CA 1.382 62.416 61.300 -0.444 0.000 1.392 227 I CB -1.404 36.451 38.000 -0.241 0.000 1.065 227 I HN 0.426 nan 8.210 nan 0.000 0.418 228 Q N 0.825 120.539 119.800 -0.143 0.000 2.181 228 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 228 Q C 2.223 178.211 176.000 -0.020 0.000 0.980 228 Q CA 1.307 57.132 55.803 0.036 0.000 0.862 228 Q CB 0.038 28.828 28.738 0.087 0.000 0.905 228 Q HN 0.502 nan 8.270 nan 0.000 0.429 229 R N -0.235 120.145 120.500 -0.200 0.000 2.236 229 R HA -0.026 4.314 4.340 -0.000 0.000 0.208 229 R C 1.863 177.957 176.300 -0.343 0.000 1.036 229 R CA 0.438 56.407 56.100 -0.218 0.000 1.001 229 R CB 0.183 30.335 30.300 -0.247 0.000 0.896 229 R HN 0.001 nan 8.270 nan 0.000 0.464 230 K N 0.780 120.856 120.400 -0.540 0.000 2.186 230 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 230 K C 1.560 177.969 176.600 -0.317 0.000 1.052 230 K CA 1.111 57.040 56.287 -0.598 0.000 0.965 230 K CB 0.247 32.164 32.500 -0.972 0.000 0.746 230 K HN 0.150 nan 8.250 nan 0.000 0.457 231 K N -0.723 119.457 120.400 -0.367 0.000 2.244 231 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 231 K C 0.208 176.398 176.600 -0.682 0.000 1.052 231 K CA 0.418 56.402 56.287 -0.505 0.000 0.980 231 K CB 0.358 32.468 32.500 -0.650 0.000 0.838 231 K HN -0.059 nan 8.250 nan 0.000 0.481 232 F N 1.942 121.848 119.950 -0.074 0.000 2.471 232 F HA 0.304 4.831 4.527 -0.000 0.000 0.318 232 F C -2.497 173.270 175.800 -0.055 0.000 1.308 232 F CA -2.621 55.351 58.000 -0.046 0.000 1.162 232 F CB 0.625 39.600 39.000 -0.041 0.000 1.383 232 F HN -0.280 nan 8.300 nan 0.000 0.552 233 P HA -0.021 nan 4.420 nan 0.000 0.262 233 P C -1.587 175.745 177.300 0.053 0.000 1.182 233 P CA -0.779 62.339 63.100 0.031 0.000 0.761 233 P CB 0.406 32.125 31.700 0.031 0.000 0.795 234 P HA -0.124 nan 4.420 nan 0.000 0.226 234 P C 0.262 177.579 177.300 0.028 0.000 1.153 234 P CA 1.244 64.362 63.100 0.030 0.000 0.777 234 P CB 0.190 31.900 31.700 0.016 0.000 0.794 235 D N -0.104 120.313 120.400 0.029 0.000 2.358 235 D HA 0.022 4.662 4.640 -0.000 0.000 0.287 235 D C 0.888 177.206 176.300 0.030 0.000 1.181 235 D CA -0.166 53.850 54.000 0.027 0.000 1.103 235 D CB -0.700 40.117 40.800 0.028 0.000 1.168 235 D HN -0.239 nan 8.370 nan 0.000 0.552 236 N N -1.263 117.454 118.700 0.028 0.000 2.236 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.196 236 N C -0.145 175.383 175.510 0.029 0.000 1.114 236 N CA 0.000 53.066 53.050 0.027 0.000 0.859 236 N CB 0.183 38.683 38.487 0.021 0.000 0.982 236 N HN 0.469 nan 8.380 nan 0.000 0.493 237 S N 0.188 115.911 115.700 0.037 0.000 2.593 237 S HA 0.539 5.008 4.470 -0.000 0.000 0.269 237 S C 0.527 175.153 174.600 0.044 0.000 1.334 237 S CA -0.863 57.363 58.200 0.044 0.000 1.015 237 S CB 1.416 64.655 63.200 0.066 0.000 0.912 237 S HN 0.227 nan 8.310 nan 0.000 0.541 238 A N 2.270 125.112 122.820 0.037 0.000 2.425 238 A HA 0.551 4.871 4.320 -0.000 0.000 0.249 238 A C -2.194 175.429 177.584 0.066 0.000 1.084 238 A CA -1.367 50.687 52.037 0.028 0.000 0.781 238 A CB -1.011 17.989 19.000 -0.000 0.000 1.019 238 A HN 0.731 nan 8.150 nan 0.000 0.490 239 P HA 0.132 nan 4.420 nan 0.000 0.269 239 P C -0.720 176.680 177.300 0.166 0.000 1.209 239 P CA 0.143 63.287 63.100 0.074 0.000 0.776 239 P CB 0.114 31.794 31.700 -0.032 0.000 0.876 240 Y N 0.794 121.102 120.300 0.013 0.000 2.480 240 Y HA 0.302 4.851 4.550 -0.000 0.000 0.338 240 Y C 1.777 177.747 175.900 0.117 0.000 1.220 240 Y CA 0.535 58.692 58.100 0.095 0.000 1.430 240 Y CB -0.235 38.345 38.460 0.200 0.000 1.311 240 Y HN 0.413 nan 8.280 nan 0.000 0.575 241 G N 0.898 109.770 108.800 0.120 0.000 2.503 241 G HA2 0.496 4.456 3.960 -0.000 0.000 0.257 241 G HA3 0.496 4.456 3.960 -0.000 0.000 0.257 241 G C -0.913 173.921 174.900 -0.111 0.000 1.214 241 G CA -0.227 44.883 45.100 0.015 0.000 0.839 241 G HN 0.827 nan 8.290 nan 0.000 0.559 242 A N 1.585 124.263 122.820 -0.238 0.000 2.325 242 A HA 0.907 5.227 4.320 -0.000 0.000 0.333 242 A C -0.017 177.428 177.584 -0.232 0.000 1.155 242 A CA -0.733 51.001 52.037 -0.505 0.000 0.814 242 A CB 1.156 19.888 19.000 -0.447 0.000 1.206 242 A HN 0.561 nan 8.150 nan 0.000 0.482 243 R N 0.649 121.038 120.500 -0.185 0.000 2.523 243 R HA 0.291 4.630 4.340 -0.000 0.000 0.278 243 R C -2.408 173.960 176.300 0.113 0.000 1.150 243 R CA -0.377 55.708 56.100 -0.025 0.000 0.987 243 R CB 1.304 31.602 30.300 -0.003 0.000 1.232 243 R HN 0.768 nan 8.270 nan 0.000 0.424 244 Y N 2.645 122.921 120.300 -0.039 0.000 2.359 244 Y HA 0.184 4.733 4.550 -0.000 0.000 0.336 244 Y C 0.557 176.465 175.900 0.013 0.000 1.098 244 Y CA -0.516 57.589 58.100 0.009 0.000 1.272 244 Y CB 0.997 39.453 38.460 -0.005 0.000 1.112 244 Y HN 0.337 nan 8.280 nan 0.000 0.481 245 V N 3.346 123.066 119.914 -0.324 0.000 2.358 245 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 245 V C 1.711 177.527 176.094 -0.463 0.000 1.047 245 V CA 2.179 64.302 62.300 -0.294 0.000 1.035 245 V CB -0.928 30.783 31.823 -0.187 0.000 0.658 245 V HN 1.214 nan 8.190 nan 0.000 0.452 246 G N 0.252 108.532 108.800 -0.868 0.000 2.130 246 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 246 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 246 G C 0.272 175.041 174.900 -0.218 0.000 0.999 246 G CA 0.328 45.038 45.100 -0.652 0.000 0.686 246 G HN 0.891 nan 8.290 nan 0.000 0.515 247 S N -0.341 115.231 115.700 -0.214 0.000 2.789 247 S HA 0.583 5.053 4.470 -0.000 0.000 0.286 247 S C 1.330 175.836 174.600 -0.157 0.000 1.153 247 S CA 0.415 58.551 58.200 -0.106 0.000 1.084 247 S CB 0.922 64.072 63.200 -0.082 0.000 1.036 247 S HN 0.412 nan 8.310 nan 0.000 0.484 248 M N 4.267 123.797 119.600 -0.116 0.000 2.082 248 M HA -0.121 4.358 4.480 -0.000 0.000 0.258 248 M C 1.388 177.457 176.300 -0.386 0.000 1.069 248 M CA 2.279 57.424 55.300 -0.259 0.000 1.102 248 M CB -0.397 32.133 32.600 -0.116 0.000 1.336 248 M HN 0.725 nan 8.290 nan 0.000 0.404 249 V N 0.423 120.157 119.914 -0.299 0.000 2.332 249 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 249 V C 2.597 178.472 176.094 -0.365 0.000 1.055 249 V CA 1.960 64.006 62.300 -0.424 0.000 1.038 249 V CB -1.699 29.950 31.823 -0.290 0.000 0.651 249 V HN 0.631 nan 8.190 nan 0.000 0.450 250 A N -0.291 122.392 122.820 -0.228 0.000 1.897 250 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 250 A C 2.063 179.565 177.584 -0.138 0.000 1.181 250 A CA 1.682 53.640 52.037 -0.132 0.000 0.620 250 A CB -0.511 18.432 19.000 -0.095 0.000 0.821 250 A HN 0.521 nan 8.150 nan 0.000 0.443 251 D N -0.084 120.166 120.400 -0.249 0.000 2.097 251 D HA -0.102 4.537 4.640 -0.000 0.000 0.197 251 D C 2.147 178.275 176.300 -0.288 0.000 0.984 251 D CA 1.558 55.405 54.000 -0.255 0.000 0.826 251 D CB -0.401 40.177 40.800 -0.370 0.000 0.973 251 D HN 0.189 nan 8.370 nan 0.000 0.460 252 V N 0.775 120.409 119.914 -0.468 0.000 2.332 252 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 252 V C 2.355 178.353 176.094 -0.160 0.000 1.055 252 V CA 1.859 63.956 62.300 -0.338 0.000 1.038 252 V CB -0.620 30.953 31.823 -0.417 0.000 0.651 252 V HN 0.245 nan 8.190 nan 0.000 0.450 253 H N 0.304 119.225 119.070 -0.248 0.000 2.357 253 H HA -0.121 4.434 4.556 -0.000 0.000 0.301 253 H C 2.486 177.777 175.328 -0.062 0.000 1.082 253 H CA 2.066 58.063 56.048 -0.084 0.000 1.342 253 H CB -0.102 29.645 29.762 -0.026 0.000 1.389 253 H HN 0.194 nan 8.280 nan 0.000 0.511 254 R N -0.350 120.130 120.500 -0.033 0.000 2.105 254 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 254 R C 1.714 178.001 176.300 -0.022 0.000 1.135 254 R CA 1.873 57.962 56.100 -0.019 0.000 0.967 254 R CB -0.338 30.020 30.300 0.095 0.000 0.861 254 R HN 0.383 nan 8.270 nan 0.000 0.442 255 T N 1.746 116.290 114.554 -0.017 0.000 2.788 255 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 255 T C 1.658 176.343 174.700 -0.025 0.000 1.044 255 T CA 1.319 63.434 62.100 0.026 0.000 1.139 255 T CB -0.179 68.724 68.868 0.059 0.000 0.867 255 T HN 0.210 nan 8.240 nan 0.000 0.454 256 L N 1.184 122.343 121.223 -0.107 0.000 2.044 256 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 256 L C 2.385 179.133 176.870 -0.204 0.000 1.075 256 L CA 1.508 56.269 54.840 -0.133 0.000 0.747 256 L CB -0.672 41.309 42.059 -0.130 0.000 0.903 256 L HN 0.052 nan 8.230 nan 0.000 0.435 257 V N -1.005 118.686 119.914 -0.371 0.000 2.358 257 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 257 V C 1.854 177.706 176.094 -0.405 0.000 1.047 257 V CA 1.726 63.730 62.300 -0.492 0.000 1.035 257 V CB -0.783 30.565 31.823 -0.792 0.000 0.658 257 V HN 0.477 nan 8.190 nan 0.000 0.452 258 Y N 0.065 120.315 120.300 -0.084 0.000 2.467 258 Y HA 0.558 5.108 4.550 -0.000 0.000 0.250 258 Y C 1.338 177.216 175.900 -0.036 0.000 1.155 258 Y CA -0.116 57.951 58.100 -0.054 0.000 1.249 258 Y CB -0.004 38.428 38.460 -0.047 0.000 1.146 258 Y HN 0.328 nan 8.280 nan 0.000 0.524 259 G N -0.159 108.697 108.800 0.093 0.000 2.829 259 G HA2 0.304 4.264 3.960 -0.000 0.000 0.628 259 G HA3 0.304 4.264 3.960 -0.000 0.000 0.628 259 G C 0.254 175.222 174.900 0.113 0.000 1.412 259 G CA -0.298 44.851 45.100 0.081 0.000 0.864 259 G HN 1.160 nan 8.290 nan 0.000 0.544 260 G N -1.106 107.777 108.800 0.139 0.000 2.358 260 G HA2 0.418 4.377 3.960 -0.000 0.000 0.198 260 G HA3 0.418 4.377 3.960 -0.000 0.000 0.198 260 G C -0.531 174.501 174.900 0.221 0.000 1.220 260 G CA 0.169 45.400 45.100 0.219 0.000 1.187 260 G HN 2.268 nan 8.290 nan 0.000 0.544 261 I N -0.258 120.465 120.570 0.255 0.000 2.644 261 I HA 0.681 4.851 4.170 -0.000 0.000 0.291 261 I C -1.512 174.750 176.117 0.241 0.000 1.180 261 I CA -1.084 60.341 61.300 0.208 0.000 1.040 261 I CB 1.606 39.724 38.000 0.197 0.000 1.255 261 I HN 0.739 nan 8.210 nan 0.000 0.422 262 F N 8.356 128.331 119.950 0.041 0.000 2.469 262 F HA 0.763 5.290 4.527 -0.000 0.000 0.332 262 F C -1.787 173.993 175.800 -0.033 0.000 1.103 262 F CA -0.648 57.376 58.000 0.040 0.000 0.979 262 F CB 1.368 40.402 39.000 0.057 0.000 1.137 262 F HN 0.206 nan 8.300 nan 0.000 0.463 263 L N 7.214 127.910 121.223 -0.878 0.000 2.406 263 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 263 L C -1.628 174.683 176.870 -0.932 0.000 0.980 263 L CA -0.618 53.750 54.840 -0.786 0.000 0.831 263 L CB 1.624 43.346 42.059 -0.563 0.000 1.253 263 L HN 0.544 nan 8.230 nan 0.000 0.406 264 Y N 5.503 125.371 120.300 -0.720 0.000 2.805 264 Y HA 0.516 5.066 4.550 -0.000 0.000 0.339 264 Y C -2.497 173.277 175.900 -0.209 0.000 1.012 264 Y CA -2.618 55.270 58.100 -0.354 0.000 1.262 264 Y CB 0.852 39.233 38.460 -0.131 0.000 1.100 264 Y HN 0.383 nan 8.280 nan 0.000 0.559 265 P HA 0.459 nan 4.420 nan 0.000 0.297 265 P C -0.825 176.538 177.300 0.104 0.000 1.307 265 P CA -0.467 62.621 63.100 -0.020 0.000 0.773 265 P CB 1.482 33.106 31.700 -0.128 0.000 1.265 266 A N 0.664 123.537 122.820 0.087 0.000 2.264 266 A HA 0.643 4.963 4.320 -0.000 0.000 0.304 266 A C 0.119 177.777 177.584 0.123 0.000 1.100 266 A CA -0.253 51.850 52.037 0.110 0.000 0.839 266 A CB -0.293 18.766 19.000 0.099 0.000 1.121 266 A HN 0.810 nan 8.150 nan 0.000 0.496 267 N N -0.922 117.849 118.700 0.118 0.000 3.316 267 N HA 0.314 5.054 4.740 -0.000 0.000 0.300 267 N C 0.041 175.600 175.510 0.081 0.000 1.567 267 N CA -0.754 52.364 53.050 0.113 0.000 0.821 267 N CB 0.679 39.251 38.487 0.141 0.000 1.748 267 N HN 0.391 nan 8.380 nan 0.000 0.603 268 K N -0.265 120.175 120.400 0.066 0.000 2.097 268 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 268 K C 0.778 177.400 176.600 0.037 0.000 1.049 268 K CA 1.300 57.614 56.287 0.045 0.000 0.933 268 K CB -0.125 32.396 32.500 0.035 0.000 0.717 268 K HN 0.439 nan 8.250 nan 0.000 0.442 269 K N -0.517 119.903 120.400 0.034 0.000 2.418 269 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 269 K C 0.284 176.903 176.600 0.032 0.000 1.035 269 K CA 0.398 56.698 56.287 0.022 0.000 1.003 269 K CB 0.561 33.062 32.500 0.001 0.000 0.793 269 K HN -0.169 nan 8.250 nan 0.000 0.494 270 S N 1.110 116.841 115.700 0.051 0.000 2.486 270 S HA 0.159 4.628 4.470 -0.000 0.000 0.144 270 S C -2.279 172.359 174.600 0.063 0.000 1.542 270 S CA -0.854 57.380 58.200 0.058 0.000 1.262 270 S CB 1.077 64.325 63.200 0.081 0.000 1.462 270 S HN 0.035 nan 8.310 nan 0.000 0.381 271 P HA 0.004 nan 4.420 nan 0.000 0.231 271 P C 0.117 177.448 177.300 0.053 0.000 1.158 271 P CA 0.916 64.050 63.100 0.057 0.000 0.763 271 P CB -0.087 31.640 31.700 0.046 0.000 0.805 272 N N -0.980 117.744 118.700 0.041 0.000 2.238 272 N HA 0.309 5.049 4.740 -0.000 0.000 0.235 272 N C 0.767 176.286 175.510 0.015 0.000 1.209 272 N CA 0.383 53.448 53.050 0.025 0.000 0.879 272 N CB 0.922 39.417 38.487 0.013 0.000 1.136 272 N HN 0.046 nan 8.380 nan 0.000 0.517 273 G N 1.217 110.041 108.800 0.040 0.000 2.598 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 273 G C 0.280 175.171 174.900 -0.016 0.000 1.302 273 G CA 0.004 45.129 45.100 0.042 0.000 0.903 273 G HN 0.146 nan 8.290 nan 0.000 0.575 274 K N -1.121 119.187 120.400 -0.152 0.000 2.493 274 K HA 0.279 4.599 4.320 -0.000 0.000 0.201 274 K C 1.376 177.815 176.600 -0.268 0.000 1.355 274 K CA -0.082 56.076 56.287 -0.215 0.000 0.953 274 K CB 0.264 32.571 32.500 -0.323 0.000 1.316 274 K HN 0.445 nan 8.250 nan 0.000 0.522 275 L N 3.236 124.228 121.223 -0.385 0.000 2.461 275 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 275 L C 0.363 177.122 176.870 -0.185 0.000 1.197 275 L CA -0.251 54.431 54.840 -0.263 0.000 0.836 275 L CB 0.201 42.130 42.059 -0.215 0.000 1.105 275 L HN -0.079 nan 8.230 nan 0.000 0.477 276 R N 2.342 122.709 120.500 -0.222 0.000 2.254 276 R HA 0.142 4.482 4.340 -0.000 0.000 0.318 276 R C 0.705 176.777 176.300 -0.381 0.000 1.031 276 R CA -0.664 55.226 56.100 -0.350 0.000 0.905 276 R CB 1.122 31.033 30.300 -0.648 0.000 1.050 276 R HN 0.516 nan 8.270 nan 0.000 0.456 277 L N 3.456 124.520 121.223 -0.265 0.000 2.012 277 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 277 L C 1.510 178.284 176.870 -0.160 0.000 1.073 277 L CA 1.902 56.644 54.840 -0.163 0.000 0.748 277 L CB -0.372 41.630 42.059 -0.095 0.000 0.891 277 L HN 0.589 nan 8.230 nan 0.000 0.431 278 L N -1.376 119.704 121.223 -0.239 0.000 2.072 278 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 278 L C 1.762 178.665 176.870 0.055 0.000 1.079 278 L CA 1.772 56.583 54.840 -0.049 0.000 0.752 278 L CB -0.570 41.513 42.059 0.041 0.000 0.906 278 L HN 0.600 nan 8.230 nan 0.000 0.436 279 Y N -4.779 115.552 120.300 0.051 0.000 2.527 279 Y HA 0.451 5.000 4.550 -0.000 0.000 0.247 279 Y C 1.509 177.443 175.900 0.055 0.000 1.138 279 Y CA -0.543 57.597 58.100 0.066 0.000 1.228 279 Y CB -0.382 38.108 38.460 0.050 0.000 1.252 279 Y HN 0.041 nan 8.280 nan 0.000 0.531 280 E N -0.030 120.119 120.200 -0.084 0.000 2.538 280 E HA 0.063 4.413 4.350 -0.000 0.000 0.188 280 E C 1.488 178.079 176.600 -0.016 0.000 1.014 280 E CA 0.792 57.180 56.400 -0.020 0.000 1.140 280 E CB -0.292 29.380 29.700 -0.047 0.000 1.262 280 E HN 0.309 nan 8.360 nan 0.000 0.488 281 C N 1.432 120.706 119.300 -0.044 0.000 2.429 281 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 281 C C 2.417 177.422 174.990 0.025 0.000 1.262 281 C CA 0.863 59.880 59.018 -0.002 0.000 1.733 281 C CB -1.200 26.528 27.740 -0.021 0.000 2.010 281 C HN 0.452 nan 8.230 nan 0.000 0.483 282 N N 0.856 119.571 118.700 0.025 0.000 2.080 282 N HA -0.092 4.648 4.740 -0.000 0.000 0.189 282 N C -1.047 174.506 175.510 0.072 0.000 1.036 282 N CA 1.224 54.314 53.050 0.067 0.000 0.846 282 N CB -0.600 37.946 38.487 0.098 0.000 1.015 282 N HN 0.369 nan 8.380 nan 0.000 0.423 283 P HA -0.095 nan 4.420 nan 0.000 0.218 283 P C 1.095 178.436 177.300 0.069 0.000 1.149 283 P CA 1.055 64.157 63.100 0.004 0.000 0.817 283 P CB 0.137 31.804 31.700 -0.056 0.000 0.785 284 M N -0.716 118.919 119.600 0.058 0.000 2.099 284 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 284 M C 2.154 178.502 176.300 0.079 0.000 1.067 284 M CA 1.548 56.883 55.300 0.059 0.000 1.124 284 M CB -2.135 30.472 32.600 0.011 0.000 1.353 284 M HN -0.125 nan 8.290 nan 0.000 0.410 285 A N -1.053 121.816 122.820 0.082 0.000 1.948 285 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 285 A C 2.244 179.885 177.584 0.095 0.000 1.177 285 A CA 1.677 53.761 52.037 0.079 0.000 0.636 285 A CB -1.221 17.825 19.000 0.077 0.000 0.815 285 A HN 0.519 nan 8.150 nan 0.000 0.449 286 Y N 0.039 120.336 120.300 -0.004 0.000 2.114 286 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 286 Y C 2.521 178.413 175.900 -0.014 0.000 1.143 286 Y CA 1.993 60.083 58.100 -0.016 0.000 1.135 286 Y CB -0.248 38.184 38.460 -0.047 0.000 0.980 286 Y HN 0.084 nan 8.280 nan 0.000 0.499 287 V N 0.249 120.219 119.914 0.093 0.000 2.252 287 V HA -0.417 3.703 4.120 -0.000 0.000 0.249 287 V C 2.412 178.489 176.094 -0.029 0.000 1.056 287 V CA 2.125 64.440 62.300 0.026 0.000 1.022 287 V CB -0.640 31.255 31.823 0.120 0.000 0.641 287 V HN 0.467 nan 8.190 nan 0.000 0.445 288 M N -0.621 118.980 119.600 0.002 0.000 2.073 288 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 288 M C 2.192 178.461 176.300 -0.052 0.000 1.070 288 M CA 1.896 57.190 55.300 -0.011 0.000 1.103 288 M CB -1.289 31.320 32.600 0.015 0.000 1.321 288 M HN 0.450 nan 8.290 nan 0.000 0.405 289 E N -0.503 119.647 120.200 -0.085 0.000 2.204 289 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 289 E C 1.972 178.479 176.600 -0.155 0.000 0.989 289 E CA 0.636 56.971 56.400 -0.108 0.000 0.824 289 E CB 0.053 29.688 29.700 -0.108 0.000 0.756 289 E HN 0.293 nan 8.360 nan 0.000 0.477 290 K N 0.225 120.485 120.400 -0.233 0.000 2.217 290 K HA 0.003 4.322 4.320 -0.000 0.000 0.202 290 K C 1.690 178.219 176.600 -0.117 0.000 1.051 290 K CA 0.727 56.881 56.287 -0.221 0.000 0.952 290 K CB 0.009 32.324 32.500 -0.309 0.000 0.736 290 K HN 0.044 nan 8.250 nan 0.000 0.453 291 A N -0.230 122.535 122.820 -0.091 0.000 2.218 291 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 291 A C 1.234 178.791 177.584 -0.046 0.000 1.168 291 A CA 0.995 52.996 52.037 -0.061 0.000 0.804 291 A CB -0.042 18.928 19.000 -0.050 0.000 0.834 291 A HN 0.324 nan 8.150 nan 0.000 0.482 292 G N -2.074 106.698 108.800 -0.047 0.000 2.134 292 G HA2 0.022 3.981 3.960 -0.000 0.000 0.209 292 G HA3 0.022 3.981 3.960 -0.000 0.000 0.209 292 G C 0.656 175.546 174.900 -0.017 0.000 0.993 292 G CA 0.241 45.323 45.100 -0.030 0.000 0.669 292 G HN 1.242 nan 8.290 nan 0.000 0.519 293 G N -1.090 107.698 108.800 -0.019 0.000 2.531 293 G HA2 0.775 4.735 3.960 -0.000 0.000 0.281 293 G HA3 0.775 4.735 3.960 -0.000 0.000 0.281 293 G C -0.104 174.795 174.900 -0.002 0.000 1.382 293 G CA -0.690 44.409 45.100 -0.001 0.000 1.045 293 G HN 0.402 nan 8.290 nan 0.000 0.533 294 M N -0.778 118.828 119.600 0.009 0.000 2.550 294 M HA 0.600 5.080 4.480 -0.000 0.000 0.292 294 M C -1.044 175.260 176.300 0.008 0.000 1.221 294 M CA -0.795 54.510 55.300 0.007 0.000 0.873 294 M CB 2.893 35.500 32.600 0.012 0.000 1.727 294 M HN 0.645 nan 8.290 nan 0.000 0.459 295 A N 1.467 124.289 122.820 0.003 0.000 2.547 295 A HA 0.669 4.989 4.320 -0.000 0.000 0.279 295 A C -0.977 176.599 177.584 -0.012 0.000 1.088 295 A CA -0.510 51.528 52.037 0.002 0.000 0.796 295 A CB 1.552 20.565 19.000 0.022 0.000 1.308 295 A HN 0.700 nan 8.150 nan 0.000 0.415 296 T N 0.267 114.797 114.554 -0.041 0.000 2.924 296 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 296 T C 1.223 175.869 174.700 -0.089 0.000 1.045 296 T CA 0.487 62.553 62.100 -0.058 0.000 1.015 296 T CB 1.465 70.300 68.868 -0.056 0.000 1.103 296 T HN 1.172 nan 8.240 nan 0.000 0.496 297 T N -0.316 114.182 114.554 -0.093 0.000 3.060 297 T HA 0.415 4.765 4.350 -0.000 0.000 0.249 297 T C 1.603 176.192 174.700 -0.186 0.000 1.079 297 T CA 1.044 63.083 62.100 -0.102 0.000 1.013 297 T CB -0.097 68.735 68.868 -0.060 0.000 0.975 297 T HN 1.349 nan 8.240 nan 0.000 0.518 298 G N 1.812 110.438 108.800 -0.290 0.000 2.527 298 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 298 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 298 G C 0.994 175.523 174.900 -0.619 0.000 1.177 298 G CA 0.356 44.982 45.100 -0.790 0.000 0.695 298 G HN 0.512 nan 8.290 nan 0.000 0.517 299 K N 1.243 121.504 120.400 -0.231 0.000 2.186 299 K HA 0.256 4.575 4.320 -0.000 0.000 0.202 299 K C 1.013 177.596 176.600 -0.028 0.000 1.052 299 K CA 1.354 57.623 56.287 -0.031 0.000 0.965 299 K CB 0.105 32.630 32.500 0.042 0.000 0.746 299 K HN 0.773 nan 8.250 nan 0.000 0.457 300 E N -1.157 119.013 120.200 -0.050 0.000 2.439 300 E HA 0.400 4.750 4.350 -0.000 0.000 0.279 300 E C -1.599 174.985 176.600 -0.027 0.000 1.077 300 E CA -1.063 55.323 56.400 -0.023 0.000 0.849 300 E CB 0.772 30.471 29.700 -0.002 0.000 1.408 300 E HN -0.076 nan 8.360 nan 0.000 0.457 301 A N 1.077 123.892 122.820 -0.008 0.000 2.520 301 A HA 0.249 4.568 4.320 -0.000 0.000 0.245 301 A C 1.246 178.834 177.584 0.007 0.000 1.072 301 A CA -0.046 51.991 52.037 0.000 0.000 0.761 301 A CB 0.324 19.332 19.000 0.013 0.000 1.004 301 A HN 0.493 nan 8.150 nan 0.000 0.499 302 V N 3.511 123.429 119.914 0.007 0.000 2.324 302 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 302 V C 2.373 178.491 176.094 0.040 0.000 1.060 302 V CA 2.268 64.578 62.300 0.016 0.000 1.042 302 V CB -0.951 30.883 31.823 0.019 0.000 0.650 302 V HN 0.850 nan 8.190 nan 0.000 0.450 303 L N -0.178 121.080 121.223 0.058 0.000 2.265 303 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 303 L C 2.052 178.968 176.870 0.076 0.000 1.117 303 L CA 1.265 56.159 54.840 0.089 0.000 0.782 303 L CB -0.553 41.572 42.059 0.110 0.000 0.914 303 L HN 0.409 nan 8.230 nan 0.000 0.441 304 D N -0.721 119.709 120.400 0.050 0.000 2.305 304 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 304 D C 0.807 177.125 176.300 0.029 0.000 0.974 304 D CA 0.262 54.286 54.000 0.040 0.000 0.871 304 D CB 0.213 41.031 40.800 0.030 0.000 0.947 304 D HN 0.017 nan 8.370 nan 0.000 0.516 305 V N 3.139 123.067 119.914 0.024 0.000 2.584 305 V HA -0.106 4.013 4.120 -0.000 0.000 0.303 305 V C 0.808 176.907 176.094 0.008 0.000 1.035 305 V CA 0.102 62.410 62.300 0.012 0.000 1.172 305 V CB 0.437 32.263 31.823 0.005 0.000 0.896 305 V HN 0.043 nan 8.190 nan 0.000 0.486 306 I N 7.730 128.301 120.570 0.001 0.000 2.352 306 I HA 0.306 4.475 4.170 -0.000 0.000 0.290 306 I C -1.837 174.269 176.117 -0.018 0.000 1.036 306 I CA -2.024 59.270 61.300 -0.010 0.000 1.336 306 I CB 1.021 39.015 38.000 -0.009 0.000 1.407 306 I HN 0.469 nan 8.210 nan 0.000 0.497 307 P HA 0.250 nan 4.420 nan 0.000 0.285 307 P C 0.509 177.790 177.300 -0.032 0.000 1.259 307 P CA -0.221 62.858 63.100 -0.035 0.000 0.794 307 P CB 1.224 32.894 31.700 -0.050 0.000 0.940 308 T N -2.333 112.208 114.554 -0.021 0.000 2.990 308 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 308 T C 0.335 175.029 174.700 -0.010 0.000 1.041 308 T CA 0.209 62.301 62.100 -0.015 0.000 1.010 308 T CB 0.082 68.946 68.868 -0.006 0.000 1.003 308 T HN 0.400 nan 8.240 nan 0.000 0.499 309 D N 0.750 121.144 120.400 -0.009 0.000 2.575 309 D HA 0.292 4.932 4.640 -0.000 0.000 0.236 309 D C 1.168 177.453 176.300 -0.025 0.000 1.075 309 D CA -0.762 53.238 54.000 0.000 0.000 0.860 309 D CB 2.405 43.222 40.800 0.028 0.000 1.475 309 D HN 0.259 nan 8.370 nan 0.000 0.474 310 I N 0.224 120.763 120.570 -0.053 0.000 2.676 310 I HA -0.032 4.137 4.170 -0.000 0.000 0.259 310 I C 0.948 176.942 176.117 -0.206 0.000 1.194 310 I CA 0.792 62.003 61.300 -0.149 0.000 1.473 310 I CB -0.115 37.748 38.000 -0.229 0.000 1.096 310 I HN 0.242 nan 8.210 nan 0.000 0.443 311 H N 2.332 121.438 119.070 0.060 0.000 2.487 311 H HA 0.243 4.798 4.556 -0.000 0.000 0.290 311 H C 0.233 175.549 175.328 -0.021 0.000 1.081 311 H CA -0.262 55.825 56.048 0.066 0.000 1.116 311 H CB -0.000 29.811 29.762 0.082 0.000 1.560 311 H HN 0.609 nan 8.280 nan 0.000 0.548 312 Q N 1.200 121.014 119.800 0.024 0.000 2.373 312 Q HA 0.232 4.572 4.340 -0.000 0.000 0.255 312 Q C -0.510 175.459 176.000 -0.053 0.000 0.980 312 Q CA -0.305 55.495 55.803 -0.005 0.000 0.882 312 Q CB 1.213 29.944 28.738 -0.012 0.000 1.249 312 Q HN 0.173 nan 8.270 nan 0.000 0.438 313 R N 0.954 121.430 120.500 -0.040 0.000 2.486 313 R HA 0.756 5.096 4.340 -0.000 0.000 0.286 313 R C -1.068 175.201 176.300 -0.051 0.000 0.999 313 R CA -0.343 55.720 56.100 -0.062 0.000 0.993 313 R CB 1.851 32.123 30.300 -0.047 0.000 1.084 313 R HN 0.761 nan 8.270 nan 0.000 0.487 314 A N 3.135 125.917 122.820 -0.064 0.000 2.449 314 A HA 0.601 4.921 4.320 -0.000 0.000 0.302 314 A C -2.636 174.925 177.584 -0.038 0.000 1.048 314 A CA -2.025 49.988 52.037 -0.041 0.000 0.708 314 A CB 1.416 20.393 19.000 -0.039 0.000 1.274 314 A HN 0.405 nan 8.150 nan 0.000 0.410 315 P HA 0.285 nan 4.420 nan 0.000 0.268 315 P C -0.626 176.652 177.300 -0.037 0.000 1.208 315 P CA 0.010 63.102 63.100 -0.013 0.000 0.777 315 P CB 0.860 32.555 31.700 -0.008 0.000 0.875 316 V N 3.962 123.848 119.914 -0.047 0.000 2.777 316 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 316 V C -1.460 174.539 176.094 -0.159 0.000 1.112 316 V CA -0.638 61.628 62.300 -0.056 0.000 0.917 316 V CB 1.518 33.361 31.823 0.033 0.000 1.018 316 V HN 0.230 nan 8.190 nan 0.000 0.426 317 I N 7.869 128.318 120.570 -0.203 0.000 2.478 317 I HA 0.748 4.918 4.170 -0.000 0.000 0.287 317 I C -0.627 175.401 176.117 -0.148 0.000 1.042 317 I CA -0.254 60.849 61.300 -0.330 0.000 1.067 317 I CB 1.751 39.339 38.000 -0.685 0.000 1.233 317 I HN 0.722 nan 8.210 nan 0.000 0.431 318 L N 4.159 125.352 121.223 -0.051 0.000 2.491 318 L HA 1.164 5.504 4.340 -0.000 0.000 0.254 318 L C -0.008 176.905 176.870 0.072 0.000 1.048 318 L CA -0.255 54.605 54.840 0.032 0.000 0.855 318 L CB 1.629 43.740 42.059 0.087 0.000 1.466 318 L HN 0.813 nan 8.230 nan 0.000 0.409 319 G N -0.515 108.322 108.800 0.062 0.000 2.255 319 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 319 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 319 G C -0.940 173.995 174.900 0.058 0.000 1.307 319 G CA -0.411 44.731 45.100 0.072 0.000 1.162 319 G HN 0.937 nan 8.290 nan 0.000 0.494 320 S N 3.393 119.139 115.700 0.076 0.000 2.575 320 S HA 0.291 4.761 4.470 -0.000 0.000 0.295 320 S C -0.677 173.966 174.600 0.072 0.000 1.267 320 S CA 0.264 58.509 58.200 0.074 0.000 1.074 320 S CB 1.442 64.703 63.200 0.102 0.000 0.829 320 S HN 0.558 nan 8.310 nan 0.000 0.497 321 P HA -0.162 nan 4.420 nan 0.000 0.216 321 P C 0.763 178.100 177.300 0.063 0.000 1.153 321 P CA 1.202 64.330 63.100 0.047 0.000 0.858 321 P CB 0.093 31.813 31.700 0.033 0.000 0.789 322 D N -0.204 120.241 120.400 0.076 0.000 2.123 322 D HA -0.147 4.492 4.640 -0.000 0.000 0.196 322 D C 1.714 178.086 176.300 0.120 0.000 0.992 322 D CA 1.104 55.158 54.000 0.091 0.000 0.833 322 D CB -0.665 40.193 40.800 0.097 0.000 0.954 322 D HN 0.209 nan 8.370 nan 0.000 0.455 323 D N 0.048 120.537 120.400 0.148 0.000 2.084 323 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 323 D C 2.377 178.752 176.300 0.125 0.000 0.985 323 D CA 0.518 54.633 54.000 0.190 0.000 0.826 323 D CB -0.348 40.602 40.800 0.250 0.000 0.978 323 D HN 0.065 nan 8.370 nan 0.000 0.456 324 V N 1.678 121.639 119.914 0.078 0.000 2.332 324 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 324 V C 2.711 178.850 176.094 0.075 0.000 1.055 324 V CA 1.214 63.540 62.300 0.044 0.000 1.038 324 V CB -0.563 31.273 31.823 0.021 0.000 0.651 324 V HN 0.183 nan 8.190 nan 0.000 0.450 325 L N -0.289 120.972 121.223 0.064 0.000 2.083 325 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 325 L C 2.617 179.516 176.870 0.048 0.000 1.083 325 L CA 1.899 56.769 54.840 0.051 0.000 0.752 325 L CB -0.507 41.580 42.059 0.045 0.000 0.899 325 L HN 0.448 nan 8.230 nan 0.000 0.433 326 E N 0.151 120.401 120.200 0.083 0.000 2.072 326 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 326 E C 2.172 178.807 176.600 0.058 0.000 0.985 326 E CA 1.110 57.575 56.400 0.109 0.000 0.801 326 E CB -0.111 29.705 29.700 0.193 0.000 0.750 326 E HN 0.351 nan 8.360 nan 0.000 0.452 327 F N 1.613 121.433 119.950 -0.218 0.000 2.065 327 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 327 F C 1.934 177.631 175.800 -0.172 0.000 1.112 327 F CA 1.616 59.309 58.000 -0.512 0.000 1.212 327 F CB -0.354 38.179 39.000 -0.779 0.000 0.975 327 F HN 0.010 nan 8.300 nan 0.000 0.476 328 L N 0.281 121.381 121.223 -0.205 0.000 2.079 328 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 328 L C 2.570 179.368 176.870 -0.121 0.000 1.081 328 L CA 1.895 56.631 54.840 -0.173 0.000 0.752 328 L CB -0.809 41.236 42.059 -0.024 0.000 0.896 328 L HN 0.205 nan 8.230 nan 0.000 0.433 329 K N 0.254 120.605 120.400 -0.083 0.000 2.020 329 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 329 K C 1.912 178.472 176.600 -0.065 0.000 1.050 329 K CA 1.986 58.247 56.287 -0.043 0.000 0.929 329 K CB -0.114 32.383 32.500 -0.005 0.000 0.714 329 K HN 0.087 nan 8.250 nan 0.000 0.443 330 V N 0.472 120.321 119.914 -0.108 0.000 2.427 330 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 330 V C 2.087 178.113 176.094 -0.113 0.000 1.051 330 V CA 1.761 64.016 62.300 -0.074 0.000 1.048 330 V CB -0.772 31.038 31.823 -0.022 0.000 0.666 330 V HN 0.367 nan 8.190 nan 0.000 0.456 331 Y N 1.257 121.262 120.300 -0.491 0.000 2.053 331 Y HA -0.272 4.278 4.550 -0.000 0.000 0.277 331 Y C 2.758 178.571 175.900 -0.146 0.000 1.159 331 Y CA 2.248 60.105 58.100 -0.406 0.000 1.125 331 Y CB -0.203 37.933 38.460 -0.539 0.000 0.969 331 Y HN 0.169 nan 8.280 nan 0.000 0.492 332 E N 0.530 120.720 120.200 -0.016 0.000 2.171 332 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 332 E C 2.170 178.710 176.600 -0.100 0.000 0.997 332 E CA 1.386 57.762 56.400 -0.041 0.000 0.810 332 E CB -0.265 29.437 29.700 0.003 0.000 0.738 332 E HN 0.501 nan 8.360 nan 0.000 0.467 333 K N -0.224 120.121 120.400 -0.091 0.000 2.209 333 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 333 K C 1.064 177.496 176.600 -0.281 0.000 1.048 333 K CA 1.273 57.471 56.287 -0.149 0.000 0.940 333 K CB -0.035 32.393 32.500 -0.120 0.000 0.729 333 K HN 0.162 nan 8.250 nan 0.000 0.451 334 H N -1.050 117.891 119.070 -0.216 0.000 2.652 334 H HA 0.242 4.798 4.556 -0.000 0.000 0.274 334 H C -0.438 174.723 175.328 -0.279 0.000 1.021 334 H CA -0.159 55.751 56.048 -0.229 0.000 1.187 334 H CB 0.905 30.523 29.762 -0.240 0.000 1.505 334 H HN -0.085 nan 8.280 nan 0.000 0.530 335 S N 1.131 116.697 115.700 -0.223 0.000 2.465 335 S HA 0.712 5.182 4.470 -0.000 0.000 0.279 335 S C -0.144 174.390 174.600 -0.111 0.000 1.201 335 S CA 0.046 58.127 58.200 -0.199 0.000 1.053 335 S CB 0.583 63.671 63.200 -0.187 0.000 0.953 335 S HN 0.559 nan 8.310 nan 0.000 0.488 336 A N 0.000 122.770 122.820 -0.083 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