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 2fix_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 0.000 176.310 176.300 0.017 0.000 2.045 9 D CA 0.000 54.008 54.000 0.013 0.000 0.868 9 D CB 0.000 40.811 40.800 0.018 0.000 0.688 10 V N 1.161 121.092 119.914 0.028 0.000 2.903 10 V HA 0.612 4.731 4.120 -0.001 0.000 0.289 10 V C -2.095 174.035 176.094 0.061 0.000 1.355 10 V CA -0.468 61.853 62.300 0.035 0.000 0.953 10 V CB 1.594 33.434 31.823 0.029 0.000 1.102 10 V HN 0.533 nan 8.190 nan 0.000 0.435 11 N N 2.420 121.169 118.700 0.081 0.000 2.284 11 N HA 0.679 5.419 4.740 -0.001 0.000 0.289 11 N C -0.763 174.856 175.510 0.182 0.000 1.179 11 N CA 0.111 53.247 53.050 0.144 0.000 0.774 11 N CB 2.764 41.376 38.487 0.208 0.000 1.548 11 N HN 0.960 nan 8.380 nan 0.000 0.473 12 T N -1.920 112.773 114.554 0.231 0.000 2.870 12 T HA 0.392 4.742 4.350 -0.001 0.000 0.277 12 T C 1.028 175.951 174.700 0.372 0.000 1.000 12 T CA -0.512 61.740 62.100 0.253 0.000 0.982 12 T CB 0.976 69.921 68.868 0.129 0.000 1.249 12 T HN 0.273 nan 8.240 nan 0.000 0.589 13 L N 0.356 121.691 121.223 0.188 0.000 2.145 13 L HA 0.241 4.581 4.340 -0.001 0.000 0.201 13 L C 2.457 179.267 176.870 -0.099 0.000 1.075 13 L CA 1.828 56.456 54.840 -0.354 0.000 0.773 13 L CB -1.259 40.444 42.059 -0.593 0.000 0.936 13 L HN 0.864 nan 8.230 nan 0.000 0.451 14 T N -0.375 114.171 114.554 -0.014 0.000 2.977 14 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 14 T C 1.915 176.643 174.700 0.046 0.000 1.105 14 T CA 1.580 63.680 62.100 0.001 0.000 1.116 14 T CB -0.296 68.564 68.868 -0.013 0.000 0.878 14 T HN 0.343 nan 8.240 nan 0.000 0.509 15 R N -0.797 119.764 120.500 0.102 0.000 2.335 15 R HA 0.249 4.588 4.340 -0.001 0.000 0.210 15 R C 1.740 178.136 176.300 0.160 0.000 0.892 15 R CA -0.092 56.069 56.100 0.101 0.000 1.048 15 R CB -0.043 30.308 30.300 0.085 0.000 1.067 15 R HN 0.370 nan 8.270 nan 0.000 0.524 16 F N 0.370 120.356 119.950 0.059 0.000 2.234 16 F HA -0.040 4.487 4.527 -0.001 0.000 0.296 16 F C 1.496 177.320 175.800 0.040 0.000 1.089 16 F CA 0.965 59.021 58.000 0.094 0.000 1.343 16 F CB -0.088 39.050 39.000 0.232 0.000 1.040 16 F HN -0.242 nan 8.300 nan 0.000 0.498 17 V N 0.995 121.111 119.914 0.337 0.000 2.407 17 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 17 V C 2.349 178.472 176.094 0.048 0.000 1.055 17 V CA 2.343 64.747 62.300 0.172 0.000 1.049 17 V CB -0.701 31.155 31.823 0.054 0.000 0.662 17 V HN 0.391 nan 8.190 nan 0.000 0.455 18 M N -0.835 118.785 119.600 0.033 0.000 2.156 18 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 18 M C 2.197 178.474 176.300 -0.037 0.000 1.067 18 M CA 1.672 56.970 55.300 -0.004 0.000 1.131 18 M CB -0.477 32.126 32.600 0.005 0.000 1.368 18 M HN 0.303 nan 8.290 nan 0.000 0.416 19 E N 0.101 120.259 120.200 -0.070 0.000 2.150 19 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 19 E C 1.989 178.495 176.600 -0.156 0.000 0.985 19 E CA 0.780 57.108 56.400 -0.119 0.000 0.814 19 E CB 0.026 29.633 29.700 -0.155 0.000 0.752 19 E HN 0.436 nan 8.360 nan 0.000 0.466 20 E N 0.289 120.366 120.200 -0.206 0.000 2.006 20 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 20 E C 2.282 178.839 176.600 -0.071 0.000 0.993 20 E CA 1.024 57.327 56.400 -0.161 0.000 0.808 20 E CB -0.868 28.750 29.700 -0.137 0.000 0.764 20 E HN 0.306 nan 8.360 nan 0.000 0.449 21 G N 1.940 110.714 108.800 -0.044 0.000 2.663 21 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.222 21 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.222 21 G C 1.750 176.636 174.900 -0.022 0.000 1.146 21 G CA 1.567 46.654 45.100 -0.022 0.000 0.764 21 G HN 0.188 nan 8.290 nan 0.000 0.608 22 R N 0.150 120.630 120.500 -0.033 0.000 2.070 22 R HA 0.016 4.355 4.340 -0.001 0.000 0.227 22 R C 2.766 179.051 176.300 -0.026 0.000 1.147 22 R CA 1.471 57.555 56.100 -0.027 0.000 0.924 22 R CB -0.371 29.910 30.300 -0.032 0.000 0.827 22 R HN 0.266 nan 8.270 nan 0.000 0.431 23 K N 0.165 120.542 120.400 -0.039 0.000 2.189 23 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 23 K C 1.855 178.443 176.600 -0.020 0.000 1.046 23 K CA 1.572 57.839 56.287 -0.034 0.000 0.928 23 K CB -0.177 32.292 32.500 -0.052 0.000 0.720 23 K HN 0.232 nan 8.250 nan 0.000 0.458 24 A N 0.744 123.555 122.820 -0.015 0.000 2.208 24 A HA -0.004 4.315 4.320 -0.001 0.000 0.209 24 A C 0.442 178.030 177.584 0.007 0.000 1.161 24 A CA 0.016 52.053 52.037 0.001 0.000 0.782 24 A CB -0.160 18.846 19.000 0.010 0.000 0.816 24 A HN 0.306 nan 8.150 nan 0.000 0.477 25 R N -0.719 119.782 120.500 0.002 0.000 3.158 25 R HA -0.185 4.154 4.340 -0.001 0.000 0.244 25 R C 0.828 177.137 176.300 0.016 0.000 0.900 25 R CA 0.102 56.206 56.100 0.006 0.000 0.618 25 R CB -1.779 28.524 30.300 0.006 0.000 1.061 25 R HN 0.675 nan 8.270 nan 0.000 0.471 26 G N -0.575 108.237 108.800 0.020 0.000 2.783 26 G HA2 0.190 4.150 3.960 -0.001 0.000 0.182 26 G HA3 0.190 4.150 3.960 -0.001 0.000 0.182 26 G C 0.906 175.828 174.900 0.037 0.000 1.516 26 G CA 0.466 45.587 45.100 0.035 0.000 1.079 26 G HN 0.296 nan 8.290 nan 0.000 0.573 27 T N -2.078 112.508 114.554 0.053 0.000 2.999 27 T HA 0.402 4.752 4.350 -0.001 0.000 0.247 27 T C 1.516 176.244 174.700 0.047 0.000 1.012 27 T CA 1.135 63.268 62.100 0.056 0.000 1.048 27 T CB 0.821 69.738 68.868 0.082 0.000 1.020 27 T HN 1.911 nan 8.240 nan 0.000 0.478 28 G N 1.492 110.317 108.800 0.042 0.000 2.148 28 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.203 28 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.203 28 G C 0.527 175.438 174.900 0.018 0.000 0.993 28 G CA 0.237 45.349 45.100 0.019 0.000 0.661 28 G HN 0.479 nan 8.290 nan 0.000 0.518 29 E N -1.030 119.195 120.200 0.043 0.000 2.307 29 E HA 0.221 4.570 4.350 -0.001 0.000 0.195 29 E C 2.361 178.854 176.600 -0.177 0.000 0.975 29 E CA 0.414 56.833 56.400 0.032 0.000 0.878 29 E CB 0.192 30.021 29.700 0.216 0.000 0.845 29 E HN 0.370 nan 8.360 nan 0.000 0.488 30 L N 0.928 121.989 121.223 -0.271 0.000 1.993 30 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 30 L C 2.370 179.105 176.870 -0.225 0.000 1.074 30 L CA 1.929 56.504 54.840 -0.442 0.000 0.746 30 L CB -0.939 40.926 42.059 -0.323 0.000 0.896 30 L HN -0.021 nan 8.230 nan 0.000 0.435 31 T N -0.734 113.747 114.554 -0.122 0.000 2.714 31 T HA -0.298 4.052 4.350 -0.001 0.000 0.268 31 T C 1.881 176.532 174.700 -0.081 0.000 1.036 31 T CA 1.961 64.014 62.100 -0.078 0.000 1.148 31 T CB -0.142 68.699 68.868 -0.044 0.000 0.856 31 T HN 0.408 nan 8.240 nan 0.000 0.462 32 Q N -0.483 119.271 119.800 -0.077 0.000 2.079 32 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 32 Q C 2.295 178.247 176.000 -0.081 0.000 0.974 32 Q CA 0.955 56.723 55.803 -0.058 0.000 0.840 32 Q CB -0.276 28.447 28.738 -0.025 0.000 0.898 32 Q HN 0.359 nan 8.270 nan 0.000 0.430 33 L N 1.218 122.366 121.223 -0.124 0.000 1.944 33 L HA -0.229 4.111 4.340 -0.001 0.000 0.218 33 L C 2.056 178.822 176.870 -0.174 0.000 1.075 33 L CA 1.820 56.564 54.840 -0.159 0.000 0.767 33 L CB -1.212 40.688 42.059 -0.266 0.000 0.890 33 L HN 0.277 nan 8.230 nan 0.000 0.434 34 L N 0.257 121.368 121.223 -0.187 0.000 2.447 34 L HA -0.209 4.131 4.340 -0.001 0.000 0.225 34 L C 2.237 179.011 176.870 -0.160 0.000 1.148 34 L CA 1.209 55.932 54.840 -0.196 0.000 0.808 34 L CB -0.768 41.199 42.059 -0.154 0.000 0.928 34 L HN 0.583 nan 8.230 nan 0.000 0.448 35 N N -0.542 118.087 118.700 -0.118 0.000 2.446 35 N HA -0.081 4.658 4.740 -0.001 0.000 0.179 35 N C 1.546 177.007 175.510 -0.082 0.000 1.054 35 N CA 0.788 53.787 53.050 -0.085 0.000 0.905 35 N CB 0.371 38.820 38.487 -0.063 0.000 0.973 35 N HN 0.196 nan 8.380 nan 0.000 0.448 36 S N 0.650 116.290 115.700 -0.099 0.000 2.478 36 S HA 0.014 4.484 4.470 -0.001 0.000 0.222 36 S C 1.689 176.213 174.600 -0.127 0.000 1.008 36 S CA -0.081 58.065 58.200 -0.089 0.000 0.928 36 S CB 0.161 63.317 63.200 -0.073 0.000 0.781 36 S HN 0.235 nan 8.310 nan 0.000 0.518 37 L N 1.599 122.708 121.223 -0.191 0.000 2.034 37 L HA 0.059 4.399 4.340 -0.001 0.000 0.203 37 L C 2.481 179.256 176.870 -0.159 0.000 1.074 37 L CA 1.500 56.181 54.840 -0.265 0.000 0.748 37 L CB -1.275 40.505 42.059 -0.465 0.000 0.905 37 L HN 0.413 nan 8.230 nan 0.000 0.439 38 C N -0.221 119.008 119.300 -0.119 0.000 2.336 38 C HA -0.325 4.135 4.460 -0.001 0.000 0.272 38 C C 2.703 177.755 174.990 0.103 0.000 1.160 38 C CA 2.353 61.406 59.018 0.058 0.000 1.783 38 C CB -1.279 26.502 27.740 0.069 0.000 2.050 38 C HN 0.730 nan 8.230 nan 0.000 0.443 39 T N 1.226 115.786 114.554 0.009 0.000 2.580 39 T HA -0.184 4.165 4.350 -0.001 0.000 0.265 39 T C 2.187 176.893 174.700 0.010 0.000 1.063 39 T CA 2.488 64.584 62.100 -0.007 0.000 1.170 39 T CB -0.994 67.856 68.868 -0.030 0.000 0.863 39 T HN 0.816 nan 8.240 nan 0.000 0.418 40 A N 0.969 123.781 122.820 -0.013 0.000 1.917 40 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 40 A C 2.645 180.260 177.584 0.052 0.000 1.182 40 A CA 1.834 53.870 52.037 -0.003 0.000 0.633 40 A CB -1.228 17.741 19.000 -0.051 0.000 0.819 40 A HN 0.358 nan 8.150 nan 0.000 0.448 41 V N -0.012 119.945 119.914 0.071 0.000 2.233 41 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 41 V C 2.445 178.666 176.094 0.212 0.000 1.050 41 V CA 2.439 64.835 62.300 0.159 0.000 1.010 41 V CB -0.745 31.153 31.823 0.125 0.000 0.637 41 V HN 0.564 nan 8.190 nan 0.000 0.444 42 K N -0.144 120.382 120.400 0.210 0.000 2.173 42 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 42 K C 2.023 178.675 176.600 0.087 0.000 1.046 42 K CA 1.605 57.969 56.287 0.129 0.000 0.929 42 K CB -0.327 32.157 32.500 -0.027 0.000 0.720 42 K HN 0.528 nan 8.250 nan 0.000 0.453 43 A N 0.327 123.192 122.820 0.074 0.000 2.169 43 A HA 0.042 4.362 4.320 -0.001 0.000 0.212 43 A C 1.812 179.441 177.584 0.075 0.000 1.153 43 A CA 0.461 52.529 52.037 0.053 0.000 0.756 43 A CB -0.134 18.883 19.000 0.029 0.000 0.813 43 A HN 0.134 nan 8.150 nan 0.000 0.471 44 I N -1.359 119.284 120.570 0.122 0.000 2.188 44 I HA -0.162 4.007 4.170 -0.001 0.000 0.237 44 I C 2.775 178.985 176.117 0.156 0.000 1.073 44 I CA 1.225 62.601 61.300 0.126 0.000 1.359 44 I CB -0.432 37.681 38.000 0.188 0.000 1.083 44 I HN 0.406 nan 8.210 nan 0.000 0.412 45 S N 0.433 116.342 115.700 0.348 0.000 2.390 45 S HA -0.363 4.107 4.470 -0.001 0.000 0.234 45 S C 2.279 176.981 174.600 0.171 0.000 1.063 45 S CA 2.526 60.959 58.200 0.388 0.000 1.108 45 S CB -0.573 62.830 63.200 0.338 0.000 0.975 45 S HN 0.473 nan 8.310 nan 0.000 0.442 46 S N 0.248 116.019 115.700 0.119 0.000 2.407 46 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 46 S C 1.912 176.545 174.600 0.054 0.000 1.036 46 S CA 1.687 59.931 58.200 0.073 0.000 1.013 46 S CB -0.719 62.512 63.200 0.053 0.000 0.820 46 S HN 0.768 nan 8.310 nan 0.000 0.476 47 A N 0.372 123.216 122.820 0.041 0.000 1.878 47 A HA 0.128 4.447 4.320 -0.001 0.000 0.213 47 A C 2.301 179.882 177.584 -0.005 0.000 1.192 47 A CA 1.243 53.288 52.037 0.014 0.000 0.619 47 A CB -0.939 18.060 19.000 -0.002 0.000 0.837 47 A HN 0.412 nan 8.150 nan 0.000 0.446 48 V N 0.405 120.294 119.914 -0.040 0.000 2.278 48 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 48 V C 2.084 178.177 176.094 -0.002 0.000 1.062 48 V CA 2.235 64.489 62.300 -0.078 0.000 1.038 48 V CB -0.829 30.894 31.823 -0.168 0.000 0.646 48 V HN 0.469 nan 8.190 nan 0.000 0.447 49 R N -0.108 120.417 120.500 0.041 0.000 2.541 49 R HA 0.165 4.505 4.340 -0.001 0.000 0.245 49 R C 0.197 176.521 176.300 0.041 0.000 1.154 49 R CA -0.294 55.836 56.100 0.050 0.000 1.179 49 R CB -0.836 29.506 30.300 0.070 0.000 1.189 49 R HN 0.294 nan 8.270 nan 0.000 0.526 50 K N -0.434 119.987 120.400 0.035 0.000 4.007 50 K HA -0.247 4.073 4.320 -0.001 0.000 0.279 50 K C 0.613 177.244 176.600 0.052 0.000 0.919 50 K CA 0.760 57.075 56.287 0.046 0.000 0.800 50 K CB -2.008 30.521 32.500 0.048 0.000 1.572 50 K HN 0.351 nan 8.250 nan 0.000 0.443 51 A N 0.832 123.682 122.820 0.050 0.000 2.213 51 A HA 0.113 4.432 4.320 -0.001 0.000 0.192 51 A C 1.882 179.509 177.584 0.071 0.000 1.296 51 A CA 1.256 53.325 52.037 0.053 0.000 0.703 51 A CB -0.863 18.164 19.000 0.044 0.000 0.941 51 A HN 0.799 nan 8.150 nan 0.000 0.517 52 G N -0.373 108.471 108.800 0.072 0.000 3.327 52 G HA2 0.150 4.110 3.960 -0.001 0.000 0.218 52 G HA3 0.150 4.110 3.960 -0.001 0.000 0.218 52 G C 0.883 175.870 174.900 0.145 0.000 1.261 52 G CA 0.446 45.612 45.100 0.109 0.000 1.438 52 G HN 0.553 nan 8.290 nan 0.000 0.530 53 I N 0.242 120.894 120.570 0.136 0.000 2.113 53 I HA -0.195 3.974 4.170 -0.001 0.000 0.238 53 I C 2.844 179.142 176.117 0.302 0.000 1.070 53 I CA 1.636 63.049 61.300 0.188 0.000 1.332 53 I CB 0.030 38.109 38.000 0.132 0.000 1.044 53 I HN 0.317 nan 8.210 nan 0.000 0.402 54 A N -0.524 122.415 122.820 0.198 0.000 1.972 54 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 54 A C 2.186 179.927 177.584 0.263 0.000 1.169 54 A CA 1.457 53.620 52.037 0.210 0.000 0.635 54 A CB -1.096 17.922 19.000 0.030 0.000 0.810 54 A HN 0.642 nan 8.150 nan 0.000 0.446 55 H N -0.409 118.736 119.070 0.126 0.000 2.460 55 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 55 H C 1.594 176.969 175.328 0.078 0.000 1.103 55 H CA 1.646 57.743 56.048 0.082 0.000 1.292 55 H CB 0.038 29.831 29.762 0.051 0.000 1.376 55 H HN 0.340 nan 8.280 nan 0.000 0.531 56 L N -0.449 120.919 121.223 0.243 0.000 2.156 56 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 56 L C 0.968 177.790 176.870 -0.080 0.000 1.095 56 L CA 1.033 55.900 54.840 0.045 0.000 0.770 56 L CB -0.953 41.076 42.059 -0.051 0.000 0.914 56 L HN 0.199 nan 8.230 nan 0.000 0.439 57 Y N 0.305 120.630 120.300 0.042 0.000 2.976 57 Y HA 0.396 4.945 4.550 -0.001 0.000 0.389 57 Y C 1.744 177.654 175.900 0.016 0.000 1.072 57 Y CA -0.349 57.764 58.100 0.022 0.000 1.809 57 Y CB -0.892 37.574 38.460 0.011 0.000 1.736 57 Y HN 0.237 nan 8.280 nan 0.000 0.471 58 G N 0.872 109.734 108.800 0.102 0.000 2.360 58 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.302 58 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.302 58 G C 1.500 176.429 174.900 0.047 0.000 0.985 58 G CA 0.988 46.133 45.100 0.076 0.000 0.767 58 G HN 0.744 nan 8.290 nan 0.000 0.513 59 I N -1.051 119.538 120.570 0.032 0.000 2.576 59 I HA -0.135 4.035 4.170 -0.001 0.000 0.263 59 I C 2.312 178.374 176.117 -0.091 0.000 1.183 59 I CA 2.327 63.603 61.300 -0.039 0.000 1.432 59 I CB -0.031 37.918 38.000 -0.085 0.000 1.100 59 I HN 0.377 nan 8.210 nan 0.000 0.452 60 A N -0.840 121.921 122.820 -0.097 0.000 2.127 60 A HA 0.499 4.818 4.320 -0.001 0.000 0.204 60 A C 1.552 179.153 177.584 0.027 0.000 1.243 60 A CA 0.648 52.648 52.037 -0.062 0.000 0.887 60 A CB 0.547 19.497 19.000 -0.083 0.000 0.933 60 A HN 0.515 nan 8.150 nan 0.000 0.479 61 G N -1.761 107.070 108.800 0.052 0.000 4.199 61 G HA2 0.229 4.188 3.960 -0.001 0.000 0.220 61 G HA3 0.229 4.188 3.960 -0.001 0.000 0.220 61 G C -0.003 174.925 174.900 0.047 0.000 0.841 61 G CA 0.579 45.707 45.100 0.048 0.000 0.973 61 G HN 0.447 nan 8.290 nan 0.000 0.743 73 L N 0.668 121.879 121.223 -0.020 0.000 2.575 73 L HA 0.301 4.640 4.340 -0.001 0.000 0.228 73 L C 1.386 178.239 176.870 -0.028 0.000 1.075 73 L CA 1.144 55.968 54.840 -0.026 0.000 0.867 73 L CB 0.293 42.329 42.059 -0.038 0.000 1.097 73 L HN 0.183 nan 8.230 nan 0.000 0.485 74 D N -0.305 120.080 120.400 -0.026 0.000 2.092 74 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 74 D C 1.927 178.219 176.300 -0.013 0.000 0.994 74 D CA 1.853 55.837 54.000 -0.027 0.000 0.828 74 D CB 0.289 41.072 40.800 -0.029 0.000 0.963 74 D HN 0.198 nan 8.370 nan 0.000 0.450 75 V N 1.307 121.216 119.914 -0.008 0.000 2.244 75 V HA -0.255 3.865 4.120 -0.001 0.000 0.235 75 V C 2.656 178.760 176.094 0.017 0.000 1.026 75 V CA 1.632 63.935 62.300 0.005 0.000 0.990 75 V CB -0.968 30.856 31.823 0.001 0.000 0.640 75 V HN 0.209 nan 8.190 nan 0.000 0.463 76 L N 0.606 121.834 121.223 0.009 0.000 2.125 76 L HA -0.353 3.986 4.340 -0.001 0.000 0.234 76 L C 2.448 179.333 176.870 0.026 0.000 1.110 76 L CA 2.808 57.656 54.840 0.013 0.000 0.832 76 L CB -1.221 40.839 42.059 0.002 0.000 0.922 76 L HN 0.520 nan 8.230 nan 0.000 0.449 77 S N -0.471 115.242 115.700 0.022 0.000 2.414 77 S HA -0.331 4.139 4.470 -0.001 0.000 0.225 77 S C 1.622 176.275 174.600 0.088 0.000 1.041 77 S CA 1.698 59.923 58.200 0.043 0.000 1.114 77 S CB -1.108 62.108 63.200 0.027 0.000 1.064 77 S HN 0.720 nan 8.310 nan 0.000 0.420 78 N N 1.667 120.432 118.700 0.109 0.000 2.100 78 N HA -0.264 4.476 4.740 -0.001 0.000 0.199 78 N C 1.406 177.013 175.510 0.160 0.000 1.017 78 N CA 2.215 55.373 53.050 0.180 0.000 0.890 78 N CB -0.597 37.945 38.487 0.091 0.000 1.080 78 N HN 0.272 nan 8.380 nan 0.000 0.525 79 D N -0.471 119.984 120.400 0.091 0.000 2.200 79 D HA -0.201 4.439 4.640 -0.001 0.000 0.192 79 D C 1.945 178.278 176.300 0.054 0.000 1.008 79 D CA 1.189 55.229 54.000 0.066 0.000 0.872 79 D CB -0.216 40.607 40.800 0.038 0.000 0.923 79 D HN 0.361 nan 8.370 nan 0.000 0.447 80 L N -0.061 121.190 121.223 0.047 0.000 1.950 80 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 80 L C 2.725 179.586 176.870 -0.015 0.000 1.079 80 L CA 0.569 55.420 54.840 0.019 0.000 0.754 80 L CB -0.807 41.264 42.059 0.021 0.000 0.889 80 L HN -0.107 nan 8.230 nan 0.000 0.433 81 V N -0.330 119.565 119.914 -0.032 0.000 2.357 81 V HA -0.385 3.734 4.120 -0.001 0.000 0.257 81 V C 2.220 178.175 176.094 -0.232 0.000 1.082 81 V CA 2.045 64.219 62.300 -0.210 0.000 1.078 81 V CB -0.610 31.002 31.823 -0.352 0.000 0.663 81 V HN 0.395 nan 8.190 nan 0.000 0.455 82 M N 0.675 120.265 119.600 -0.017 0.000 3.460 82 M HA -0.089 4.391 4.480 -0.001 0.000 0.291 82 M C 2.014 178.309 176.300 -0.008 0.000 1.190 82 M CA 2.162 57.498 55.300 0.060 0.000 1.053 82 M CB -0.990 31.694 32.600 0.140 0.000 1.036 82 M HN 0.323 nan 8.290 nan 0.000 0.624 83 N N -0.015 118.695 118.700 0.016 0.000 2.165 83 N HA -0.294 4.446 4.740 -0.001 0.000 0.175 83 N C 1.508 177.007 175.510 -0.018 0.000 0.833 83 N CA 3.005 56.056 53.050 0.001 0.000 0.886 83 N CB -0.532 37.960 38.487 0.008 0.000 1.015 83 N HN 0.525 nan 8.380 nan 0.000 0.938 84 M N -0.389 119.195 119.600 -0.027 0.000 2.331 84 M HA -0.130 4.350 4.480 -0.001 0.000 0.260 84 M C 2.016 178.284 176.300 -0.054 0.000 1.072 84 M CA 1.054 56.333 55.300 -0.035 0.000 1.065 84 M CB -0.823 31.748 32.600 -0.050 0.000 1.392 84 M HN 0.356 nan 8.290 nan 0.000 0.427 85 L N -1.102 120.070 121.223 -0.084 0.000 2.209 85 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 85 L C 2.319 179.153 176.870 -0.061 0.000 1.094 85 L CA 0.741 55.520 54.840 -0.101 0.000 0.790 85 L CB -0.145 41.813 42.059 -0.168 0.000 0.932 85 L HN 0.226 nan 8.230 nan 0.000 0.447 86 K N -0.599 119.769 120.400 -0.052 0.000 2.031 86 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 86 K C 2.008 178.528 176.600 -0.134 0.000 1.049 86 K CA 1.449 57.687 56.287 -0.081 0.000 0.939 86 K CB -0.059 32.400 32.500 -0.069 0.000 0.717 86 K HN 0.143 nan 8.250 nan 0.000 0.438 87 S N 1.223 116.886 115.700 -0.062 0.000 2.537 87 S HA -0.067 4.402 4.470 -0.001 0.000 0.240 87 S C 1.619 176.337 174.600 0.198 0.000 0.981 87 S CA 1.134 59.354 58.200 0.033 0.000 0.948 87 S CB -0.180 63.068 63.200 0.079 0.000 0.759 87 S HN 0.327 nan 8.310 nan 0.000 0.531 88 S N 0.727 116.482 115.700 0.091 0.000 2.607 88 S HA 0.129 4.598 4.470 -0.001 0.000 0.224 88 S C 0.361 175.114 174.600 0.255 0.000 0.969 88 S CA -0.370 57.911 58.200 0.135 0.000 0.927 88 S CB -0.953 62.255 63.200 0.014 0.000 0.772 88 S HN 0.336 nan 8.310 nan 0.000 0.533 89 F N 1.058 121.003 119.950 -0.009 0.000 2.866 89 F HA -0.202 4.325 4.527 -0.001 0.000 0.254 89 F C 0.934 176.747 175.800 0.023 0.000 1.009 89 F CA 0.520 58.523 58.000 0.006 0.000 0.907 89 F CB -1.697 37.304 39.000 0.002 0.000 0.859 89 F HN 0.508 nan 8.300 nan 0.000 0.842 90 A N -0.691 122.189 122.820 0.099 0.000 2.701 90 A HA 0.527 4.847 4.320 -0.001 0.000 0.197 90 A C 0.167 177.832 177.584 0.135 0.000 1.464 90 A CA 0.285 52.405 52.037 0.139 0.000 1.393 90 A CB -0.124 18.954 19.000 0.130 0.000 1.108 90 A HN 0.251 nan 8.150 nan 0.000 0.570 91 T N -0.940 113.648 114.554 0.058 0.000 2.916 91 T HA 0.489 4.839 4.350 -0.001 0.000 0.305 91 T C 0.636 175.347 174.700 0.019 0.000 1.119 91 T CA 0.054 62.188 62.100 0.057 0.000 1.008 91 T CB 1.583 70.472 68.868 0.034 0.000 1.129 91 T HN 1.002 nan 8.240 nan 0.000 0.480 92 C N -0.006 119.312 119.300 0.031 0.000 3.054 92 C HA 0.668 5.127 4.460 -0.001 0.000 0.527 92 C C 0.010 175.009 174.990 0.016 0.000 1.347 92 C CA -0.331 58.693 59.018 0.010 0.000 2.453 92 C CB -0.499 27.244 27.740 0.005 0.000 3.406 92 C HN 0.613 nan 8.230 nan 0.000 0.562 93 V N 2.171 122.106 119.914 0.035 0.000 2.686 93 V HA 0.606 4.726 4.120 -0.001 0.000 0.306 93 V C -0.863 175.278 176.094 0.078 0.000 1.065 93 V CA -0.238 62.085 62.300 0.039 0.000 0.894 93 V CB 1.794 33.624 31.823 0.012 0.000 1.004 93 V HN 0.416 nan 8.190 nan 0.000 0.424 94 L N 4.163 125.447 121.223 0.101 0.000 2.370 94 L HA 0.914 5.253 4.340 -0.001 0.000 0.266 94 L C -1.129 175.836 176.870 0.158 0.000 1.002 94 L CA -0.964 53.989 54.840 0.188 0.000 0.818 94 L CB 2.404 44.606 42.059 0.238 0.000 1.325 94 L HN 0.432 nan 8.230 nan 0.000 0.418 95 V N 0.420 120.446 119.914 0.186 0.000 2.851 95 V HA 0.709 4.829 4.120 -0.001 0.000 0.307 95 V C -0.526 175.553 176.094 -0.026 0.000 1.129 95 V CA -0.520 61.821 62.300 0.068 0.000 0.932 95 V CB 1.908 33.723 31.823 -0.013 0.000 1.024 95 V HN 0.899 nan 8.190 nan 0.000 0.426 96 S N 1.410 117.076 115.700 -0.057 0.000 2.607 96 S HA 0.484 4.954 4.470 -0.001 0.000 0.273 96 S C 0.151 174.779 174.600 0.046 0.000 1.148 96 S CA -0.408 57.602 58.200 -0.317 0.000 0.833 96 S CB 2.228 65.003 63.200 -0.708 0.000 1.130 96 S HN 0.860 nan 8.310 nan 0.000 0.470 97 E N -0.211 119.800 120.200 -0.314 0.000 2.485 97 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 97 E C -0.212 176.326 176.600 -0.104 0.000 1.098 97 E CA 0.406 56.733 56.400 -0.121 0.000 0.878 97 E CB 0.083 29.582 29.700 -0.335 0.000 0.939 97 E HN 0.549 nan 8.360 nan 0.000 0.503 98 E N 0.814 120.953 120.200 -0.102 0.000 2.876 98 E HA 0.155 4.504 4.350 -0.001 0.000 0.208 98 E C -1.065 175.522 176.600 -0.021 0.000 0.981 98 E CA -0.033 56.327 56.400 -0.067 0.000 1.174 98 E CB 0.864 30.521 29.700 -0.072 0.000 1.047 98 E HN 0.099 nan 8.360 nan 0.000 0.477 99 D N 0.662 121.076 120.400 0.023 0.000 2.318 99 D HA 0.093 4.733 4.640 -0.001 0.000 0.233 99 D C 0.854 177.218 176.300 0.106 0.000 1.348 99 D CA -0.241 53.789 54.000 0.051 0.000 0.983 99 D CB 1.479 42.311 40.800 0.053 0.000 1.416 99 D HN -0.193 nan 8.370 nan 0.000 0.558 100 K N 0.432 120.858 120.400 0.043 0.000 1.976 100 K HA -0.203 4.116 4.320 -0.001 0.000 0.233 100 K C 0.726 177.334 176.600 0.013 0.000 1.032 100 K CA 1.490 57.769 56.287 -0.013 0.000 1.032 100 K CB 0.016 32.415 32.500 -0.168 0.000 0.733 100 K HN 0.463 nan 8.250 nan 0.000 0.448 101 H N -1.117 118.001 119.070 0.081 0.000 2.544 101 H HA 0.274 4.830 4.556 -0.001 0.000 0.365 101 H C -0.382 174.962 175.328 0.026 0.000 1.268 101 H CA -0.115 55.960 56.048 0.045 0.000 1.400 101 H CB 0.807 30.584 29.762 0.025 0.000 1.538 101 H HN 0.429 nan 8.280 nan 0.000 0.597 102 A N 1.535 124.452 122.820 0.161 0.000 2.511 102 A HA 0.183 4.503 4.320 -0.001 0.000 0.242 102 A C -0.030 177.598 177.584 0.072 0.000 1.069 102 A CA -0.141 51.936 52.037 0.067 0.000 0.763 102 A CB -0.566 18.445 19.000 0.018 0.000 1.001 102 A HN 0.414 nan 8.150 nan 0.000 0.498 103 I N 3.903 124.513 120.570 0.067 0.000 2.297 103 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 103 I C -0.134 176.009 176.117 0.044 0.000 1.033 103 I CA -0.061 61.277 61.300 0.063 0.000 1.253 103 I CB 0.815 38.864 38.000 0.081 0.000 1.396 103 I HN 0.357 nan 8.210 nan 0.000 0.476 104 I N 7.237 127.822 120.570 0.025 0.000 2.365 104 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 104 I C 0.559 176.677 176.117 0.002 0.000 1.004 104 I CA -0.511 60.794 61.300 0.010 0.000 1.311 104 I CB 1.007 39.005 38.000 -0.003 0.000 1.401 104 I HN 0.125 nan 8.210 nan 0.000 0.491 105 V N 6.360 126.271 119.914 -0.006 0.000 3.376 105 V HA 0.010 4.129 4.120 -0.001 0.000 0.303 105 V C 0.604 176.676 176.094 -0.037 0.000 1.100 105 V CA -0.566 61.717 62.300 -0.027 0.000 1.126 105 V CB 0.438 32.235 31.823 -0.043 0.000 1.085 105 V HN 0.715 nan 8.190 nan 0.000 0.480 106 E N 3.097 123.263 120.200 -0.056 0.000 2.313 106 E HA 0.237 4.586 4.350 -0.001 0.000 0.272 106 E C -1.936 174.628 176.600 -0.060 0.000 1.038 106 E CA -1.514 54.855 56.400 -0.052 0.000 0.863 106 E CB 0.425 30.092 29.700 -0.055 0.000 1.060 106 E HN 0.358 nan 8.360 nan 0.000 0.402 107 P HA -0.330 nan 4.420 nan 0.000 0.221 107 P C 0.426 177.706 177.300 -0.034 0.000 1.160 107 P CA 1.783 64.866 63.100 -0.029 0.000 0.933 107 P CB 0.163 31.853 31.700 -0.017 0.000 0.793 108 E N 0.277 120.453 120.200 -0.039 0.000 2.002 108 E HA -0.208 4.141 4.350 -0.001 0.000 0.205 108 E C 1.814 178.361 176.600 -0.088 0.000 1.020 108 E CA 1.539 57.921 56.400 -0.030 0.000 0.856 108 E CB -1.221 28.466 29.700 -0.021 0.000 0.788 108 E HN 0.249 nan 8.360 nan 0.000 0.477 109 K N 0.798 121.046 120.400 -0.253 0.000 2.089 109 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 109 K C 0.548 176.969 176.600 -0.299 0.000 1.048 109 K CA 0.928 56.877 56.287 -0.563 0.000 0.926 109 K CB -0.474 31.632 32.500 -0.658 0.000 0.714 109 K HN 0.047 nan 8.250 nan 0.000 0.448 110 R N 0.798 121.206 120.500 -0.153 0.000 2.478 110 R HA -0.089 4.250 4.340 -0.001 0.000 0.277 110 R C 0.318 176.610 176.300 -0.013 0.000 0.913 110 R CA 0.555 56.615 56.100 -0.066 0.000 1.125 110 R CB -0.111 30.166 30.300 -0.037 0.000 0.863 110 R HN 0.348 nan 8.270 nan 0.000 0.426 111 G N 1.362 110.175 108.800 0.022 0.000 2.731 111 G HA2 0.222 4.182 3.960 -0.001 0.000 0.298 111 G HA3 0.222 4.182 3.960 -0.001 0.000 0.298 111 G C -0.224 174.737 174.900 0.102 0.000 1.424 111 G CA -1.041 44.107 45.100 0.081 0.000 1.029 111 G HN 0.658 nan 8.290 nan 0.000 0.518 112 K N 0.361 120.796 120.400 0.059 0.000 3.090 112 K HA -0.154 4.166 4.320 -0.001 0.000 0.218 112 K C -0.908 175.538 176.600 -0.258 0.000 0.737 112 K CA 1.026 57.265 56.287 -0.080 0.000 0.908 112 K CB -0.668 31.743 32.500 -0.148 0.000 0.764 112 K HN 0.383 nan 8.250 nan 0.000 0.438 113 Y N -0.335 119.986 120.300 0.035 0.000 2.317 113 Y HA 0.220 4.769 4.550 -0.001 0.000 0.325 113 Y C -0.295 175.644 175.900 0.066 0.000 1.066 113 Y CA -1.111 57.020 58.100 0.051 0.000 1.203 113 Y CB 1.649 40.134 38.460 0.041 0.000 1.127 113 Y HN -0.189 nan 8.280 nan 0.000 0.451 114 V N 4.450 124.469 119.914 0.175 0.000 2.811 114 V HA 0.431 4.550 4.120 -0.001 0.000 0.302 114 V C -0.046 176.204 176.094 0.260 0.000 1.063 114 V CA -0.311 62.087 62.300 0.163 0.000 1.088 114 V CB 1.258 33.142 31.823 0.102 0.000 0.982 114 V HN 0.468 nan 8.190 nan 0.000 0.485 115 V N 2.322 122.382 119.914 0.245 0.000 2.971 115 V HA 0.536 4.656 4.120 -0.001 0.000 0.309 115 V C -0.532 175.790 176.094 0.381 0.000 1.130 115 V CA -0.557 61.936 62.300 0.322 0.000 0.964 115 V CB 2.154 34.105 31.823 0.212 0.000 1.029 115 V HN 1.049 nan 8.190 nan 0.000 0.427 116 C N 3.469 123.063 119.300 0.490 0.000 2.779 116 C HA 1.036 5.495 4.460 -0.001 0.000 0.314 116 C C -0.737 174.671 174.990 0.696 0.000 1.231 116 C CA -0.976 58.346 59.018 0.507 0.000 1.652 116 C CB 1.096 29.056 27.740 0.368 0.000 2.198 116 C HN 1.001 nan 8.230 nan 0.000 0.483 117 F N -1.003 119.147 119.950 0.332 0.000 2.793 117 F HA 0.546 5.072 4.527 -0.001 0.000 0.316 117 F C -1.766 173.993 175.800 -0.069 0.000 1.147 117 F CA -0.881 57.246 58.000 0.211 0.000 0.930 117 F CB 0.583 39.707 39.000 0.207 0.000 1.277 117 F HN 0.435 nan 8.300 nan 0.000 0.443 118 D N 3.839 124.186 120.400 -0.089 0.000 2.349 118 D HA 0.396 5.035 4.640 -0.001 0.000 0.232 118 D C -1.705 174.616 176.300 0.034 0.000 1.071 118 D CA -2.445 51.354 54.000 -0.335 0.000 0.832 118 D CB 2.280 42.930 40.800 -0.251 0.000 1.086 118 D HN 0.375 nan 8.370 nan 0.000 0.504 119 P HA -0.064 nan 4.420 nan 0.000 0.223 119 P C 0.204 177.583 177.300 0.131 0.000 1.144 119 P CA 0.400 63.637 63.100 0.228 0.000 0.783 119 P CB 0.538 32.318 31.700 0.133 0.000 0.771 120 L N -0.945 120.306 121.223 0.047 0.000 4.058 120 L HA 0.370 4.710 4.340 -0.001 0.000 0.252 120 L C -2.210 174.653 176.870 -0.010 0.000 1.030 120 L CA -0.573 54.281 54.840 0.024 0.000 1.351 120 L CB 0.408 42.450 42.059 -0.029 0.000 1.996 120 L HN -0.388 nan 8.230 nan 0.000 0.692 121 D N 3.301 123.706 120.400 0.009 0.000 2.347 121 D HA 0.753 5.392 4.640 -0.001 0.000 0.235 121 D C 0.963 177.264 176.300 0.002 0.000 1.149 121 D CA 1.432 55.428 54.000 -0.006 0.000 0.850 121 D CB 1.249 42.046 40.800 -0.005 0.000 1.061 121 D HN 0.920 nan 8.370 nan 0.000 0.487 122 G N 1.670 110.467 108.800 -0.006 0.000 3.259 122 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 122 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 122 G C 1.409 176.299 174.900 -0.017 0.000 0.993 122 G CA 0.305 45.401 45.100 -0.006 0.000 0.836 122 G HN 0.460 nan 8.290 nan 0.000 0.514 123 S N 1.795 117.477 115.700 -0.029 0.000 2.445 123 S HA -0.354 4.116 4.470 -0.001 0.000 0.293 123 S C 2.478 177.064 174.600 -0.024 0.000 1.163 123 S CA 2.816 60.995 58.200 -0.034 0.000 1.287 123 S CB -1.265 61.914 63.200 -0.035 0.000 1.234 123 S HN 1.200 nan 8.310 nan 0.000 0.446 124 S N 3.257 118.948 115.700 -0.015 0.000 2.490 124 S HA -0.201 4.268 4.470 -0.001 0.000 0.243 124 S C 1.152 175.747 174.600 -0.008 0.000 1.052 124 S CA 1.688 59.883 58.200 -0.008 0.000 1.254 124 S CB -0.966 62.235 63.200 0.001 0.000 1.191 124 S HN 0.597 nan 8.310 nan 0.000 0.422 125 N N 1.488 120.185 118.700 -0.006 0.000 2.715 125 N HA 0.255 4.995 4.740 -0.001 0.000 0.254 125 N C 0.559 176.062 175.510 -0.011 0.000 1.306 125 N CA 0.055 53.100 53.050 -0.008 0.000 0.956 125 N CB -0.569 37.912 38.487 -0.011 0.000 1.296 125 N HN 0.401 nan 8.380 nan 0.000 0.512 126 I N -0.353 120.209 120.570 -0.012 0.000 3.251 126 I HA -0.142 4.027 4.170 -0.001 0.000 0.277 126 I C 0.457 176.570 176.117 -0.007 0.000 1.268 126 I CA 0.658 61.950 61.300 -0.014 0.000 1.449 126 I CB 0.167 38.152 38.000 -0.025 0.000 1.083 126 I HN 0.122 nan 8.210 nan 0.000 0.464 127 D N 0.012 120.410 120.400 -0.003 0.000 2.351 127 D HA -0.185 4.454 4.640 -0.001 0.000 0.216 127 D C 1.906 178.207 176.300 0.002 0.000 0.968 127 D CA 0.915 54.916 54.000 0.003 0.000 0.899 127 D CB -0.157 40.646 40.800 0.004 0.000 0.907 127 D HN 0.518 nan 8.370 nan 0.000 0.514 128 C N -0.655 118.644 119.300 -0.002 0.000 2.754 128 C HA 0.414 4.873 4.460 -0.001 0.000 0.276 128 C C 0.876 175.866 174.990 -0.000 0.000 1.264 128 C CA -0.812 58.204 59.018 -0.003 0.000 1.700 128 C CB -1.428 26.307 27.740 -0.008 0.000 1.885 128 C HN 0.340 nan 8.230 nan 0.000 0.607 129 L N -0.081 121.143 121.223 0.001 0.000 3.677 129 L HA -0.147 4.193 4.340 -0.001 0.000 0.464 129 L C 0.395 177.271 176.870 0.009 0.000 1.278 129 L CA 0.283 55.126 54.840 0.005 0.000 0.806 129 L CB -2.162 39.903 42.059 0.010 0.000 1.610 129 L HN 0.513 nan 8.230 nan 0.000 0.867 130 V N 0.157 120.072 119.914 0.003 0.000 3.003 130 V HA 0.377 4.497 4.120 -0.001 0.000 0.305 130 V C 1.247 177.354 176.094 0.022 0.000 1.078 130 V CA 0.340 62.643 62.300 0.005 0.000 1.083 130 V CB 1.935 33.752 31.823 -0.010 0.000 1.039 130 V HN 0.400 nan 8.190 nan 0.000 0.481 131 S N 4.632 120.352 115.700 0.033 0.000 2.515 131 S HA 0.402 4.871 4.470 -0.001 0.000 0.285 131 S C -0.141 174.500 174.600 0.068 0.000 1.265 131 S CA -0.027 58.213 58.200 0.067 0.000 1.079 131 S CB 0.409 63.645 63.200 0.060 0.000 0.877 131 S HN 1.051 nan 8.310 nan 0.000 0.493 132 V N 0.829 120.819 119.914 0.126 0.000 3.139 132 V HA 1.111 5.231 4.120 -0.001 0.000 0.310 132 V C 0.436 176.720 176.094 0.317 0.000 1.260 132 V CA -0.216 62.154 62.300 0.117 0.000 1.064 132 V CB 1.432 33.257 31.823 0.003 0.000 1.160 132 V HN 0.883 nan 8.190 nan 0.000 0.470 133 G N -0.889 108.082 108.800 0.286 0.000 2.696 133 G HA2 0.644 4.604 3.960 -0.001 0.000 0.151 133 G HA3 0.644 4.604 3.960 -0.001 0.000 0.151 133 G C -0.928 174.198 174.900 0.378 0.000 1.197 133 G CA 0.264 45.643 45.100 0.466 0.000 1.053 133 G HN 1.137 nan 8.290 nan 0.000 0.546 134 T N 0.172 114.911 114.554 0.309 0.000 3.393 134 T HA 0.490 4.839 4.350 -0.001 0.000 0.359 134 T C -0.942 173.956 174.700 0.329 0.000 1.380 134 T CA -0.300 61.984 62.100 0.306 0.000 1.132 134 T CB 1.199 70.279 68.868 0.353 0.000 1.284 134 T HN 0.551 nan 8.240 nan 0.000 0.477 135 I N 2.878 123.628 120.570 0.300 0.000 3.100 135 I HA 0.890 5.059 4.170 -0.001 0.000 0.312 135 I C -1.104 175.286 176.117 0.455 0.000 1.063 135 I CA -1.328 60.118 61.300 0.244 0.000 1.031 135 I CB 1.749 39.828 38.000 0.132 0.000 1.243 135 I HN 0.734 nan 8.210 nan 0.000 0.483 136 F N 0.046 120.125 119.950 0.216 0.000 2.684 136 F HA 0.596 5.122 4.527 -0.001 0.000 0.329 136 F C -0.765 175.140 175.800 0.174 0.000 1.094 136 F CA -0.923 57.219 58.000 0.236 0.000 1.116 136 F CB 0.138 39.230 39.000 0.154 0.000 1.366 136 F HN 0.403 nan 8.300 nan 0.000 0.567 137 G N 4.121 113.164 108.800 0.404 0.000 2.415 137 G HA2 0.600 4.560 3.960 -0.001 0.000 0.317 137 G HA3 0.600 4.560 3.960 -0.001 0.000 0.317 137 G C -0.921 174.159 174.900 0.300 0.000 1.152 137 G CA -0.758 44.488 45.100 0.245 0.000 0.956 137 G HN 0.794 nan 8.290 nan 0.000 0.458 138 I N 3.178 123.797 120.570 0.082 0.000 2.269 138 I HA 0.204 4.373 4.170 -0.001 0.000 0.293 138 I C -0.551 175.579 176.117 0.022 0.000 1.106 138 I CA -0.473 60.917 61.300 0.150 0.000 1.248 138 I CB 0.122 38.205 38.000 0.137 0.000 1.444 138 I HN 0.408 nan 8.210 nan 0.000 0.497 139 Y N 4.895 125.257 120.300 0.104 0.000 2.342 139 Y HA 0.481 5.030 4.550 -0.001 0.000 0.334 139 Y C 0.517 176.443 175.900 0.043 0.000 1.067 139 Y CA -0.895 57.238 58.100 0.055 0.000 1.128 139 Y CB 1.100 39.578 38.460 0.030 0.000 1.200 139 Y HN 0.458 nan 8.280 nan 0.000 0.464 140 R N 3.079 123.642 120.500 0.104 0.000 2.297 140 R HA 0.217 4.556 4.340 -0.001 0.000 0.308 140 R C -0.584 175.686 176.300 -0.049 0.000 1.029 140 R CA -0.696 55.337 56.100 -0.112 0.000 0.929 140 R CB 0.630 30.814 30.300 -0.192 0.000 1.046 140 R HN 0.618 nan 8.270 nan 0.000 0.461 141 K N 3.564 123.910 120.400 -0.091 0.000 2.412 141 K HA -0.019 4.300 4.320 -0.001 0.000 0.284 141 K C -0.026 176.542 176.600 -0.053 0.000 1.046 141 K CA -0.045 56.213 56.287 -0.048 0.000 0.999 141 K CB 0.773 33.243 32.500 -0.050 0.000 0.941 141 K HN 0.459 nan 8.250 nan 0.000 0.474 142 K N 1.557 121.942 120.400 -0.025 0.000 2.102 142 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 142 K C 0.997 177.585 176.600 -0.020 0.000 1.031 142 K CA 1.002 57.277 56.287 -0.021 0.000 0.962 142 K CB -0.436 32.062 32.500 -0.003 0.000 0.811 142 K HN 0.768 nan 8.250 nan 0.000 0.453 143 S N -0.405 115.285 115.700 -0.017 0.000 2.659 143 S HA 0.064 4.533 4.470 -0.001 0.000 0.243 143 S C 0.014 174.602 174.600 -0.019 0.000 1.375 143 S CA -0.008 58.182 58.200 -0.016 0.000 0.991 143 S CB -0.140 63.051 63.200 -0.016 0.000 0.898 143 S HN 0.148 nan 8.310 nan 0.000 0.520 144 T N 1.443 115.987 114.554 -0.017 0.000 4.096 144 T HA 0.444 4.794 4.350 -0.001 0.000 0.336 144 T C -1.737 172.954 174.700 -0.015 0.000 0.820 144 T CA -0.709 61.381 62.100 -0.016 0.000 0.986 144 T CB 0.382 69.242 68.868 -0.014 0.000 1.077 144 T HN 0.753 nan 8.240 nan 0.000 0.466 145 D N 1.351 121.741 120.400 -0.016 0.000 3.182 145 D HA 0.159 4.798 4.640 -0.001 0.000 0.352 145 D C -0.798 175.493 176.300 -0.016 0.000 1.421 145 D CA -0.796 53.195 54.000 -0.015 0.000 0.912 145 D CB 0.875 41.664 40.800 -0.017 0.000 1.461 145 D HN 0.247 nan 8.370 nan 0.000 0.548 146 E N 2.219 122.409 120.200 -0.017 0.000 2.166 146 E HA 0.228 4.577 4.350 -0.001 0.000 0.279 146 E C -2.147 174.441 176.600 -0.020 0.000 1.095 146 E CA -1.445 54.945 56.400 -0.017 0.000 0.888 146 E CB 0.391 30.081 29.700 -0.017 0.000 1.041 146 E HN 0.046 nan 8.360 nan 0.000 0.414 147 P HA -0.143 nan 4.420 nan 0.000 0.255 147 P C -1.003 176.283 177.300 -0.022 0.000 1.151 147 P CA 0.463 63.551 63.100 -0.019 0.000 0.767 147 P CB 0.323 32.015 31.700 -0.014 0.000 0.736 148 S N 1.113 116.797 115.700 -0.028 0.000 2.618 148 S HA 0.268 4.738 4.470 -0.001 0.000 0.277 148 S C 1.056 175.631 174.600 -0.040 0.000 1.138 148 S CA -0.918 57.262 58.200 -0.033 0.000 0.844 148 S CB 1.623 64.800 63.200 -0.038 0.000 1.127 148 S HN 0.406 nan 8.310 nan 0.000 0.474 149 E N 1.094 121.267 120.200 -0.044 0.000 2.253 149 E HA -0.315 4.034 4.350 -0.001 0.000 0.202 149 E C 1.705 178.258 176.600 -0.077 0.000 1.014 149 E CA 1.461 57.825 56.400 -0.061 0.000 0.823 149 E CB -0.425 29.241 29.700 -0.057 0.000 0.736 149 E HN 0.759 nan 8.360 nan 0.000 0.478 150 K N 1.415 121.778 120.400 -0.061 0.000 2.077 150 K HA -0.290 4.029 4.320 -0.001 0.000 0.213 150 K C 1.699 178.256 176.600 -0.071 0.000 1.051 150 K CA 2.206 58.458 56.287 -0.059 0.000 0.929 150 K CB -0.117 32.357 32.500 -0.043 0.000 0.715 150 K HN 0.080 nan 8.250 nan 0.000 0.451 151 D N -0.121 120.238 120.400 -0.067 0.000 2.117 151 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 151 D C 1.869 178.087 176.300 -0.137 0.000 0.982 151 D CA 1.304 55.260 54.000 -0.073 0.000 0.828 151 D CB -0.097 40.674 40.800 -0.048 0.000 0.967 151 D HN 0.453 nan 8.370 nan 0.000 0.464 152 A N 0.957 123.682 122.820 -0.158 0.000 2.084 152 A HA -0.134 4.186 4.320 -0.001 0.000 0.221 152 A C 1.545 178.925 177.584 -0.339 0.000 1.161 152 A CA 0.553 52.431 52.037 -0.266 0.000 0.653 152 A CB -0.576 18.311 19.000 -0.189 0.000 0.802 152 A HN 0.233 nan 8.150 nan 0.000 0.457 153 L N 0.962 122.057 121.223 -0.213 0.000 2.448 153 L HA 0.146 4.485 4.340 -0.001 0.000 0.278 153 L C -0.080 176.701 176.870 -0.149 0.000 1.201 153 L CA 0.108 54.844 54.840 -0.173 0.000 1.036 153 L CB -0.308 41.688 42.059 -0.106 0.000 1.325 153 L HN 0.509 nan 8.230 nan 0.000 0.441 154 Q N 3.959 123.640 119.800 -0.199 0.000 2.418 154 Q HA 0.483 4.823 4.340 -0.001 0.000 0.282 154 Q C -2.553 173.516 176.000 0.116 0.000 1.044 154 Q CA -1.712 54.067 55.803 -0.039 0.000 0.813 154 Q CB 3.511 32.263 28.738 0.024 0.000 1.428 154 Q HN 0.194 nan 8.270 nan 0.000 0.402 155 P HA 0.063 nan 4.420 nan 0.000 0.279 155 P C 0.252 177.700 177.300 0.247 0.000 1.252 155 P CA -0.025 63.181 63.100 0.175 0.000 0.811 155 P CB 0.961 32.721 31.700 0.101 0.000 1.035 156 G N 2.009 110.915 108.800 0.177 0.000 2.475 156 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 156 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 156 G C 1.618 176.557 174.900 0.065 0.000 1.125 156 G CA 0.631 45.791 45.100 0.101 0.000 0.755 156 G HN 0.475 nan 8.290 nan 0.000 0.565 157 R N 0.680 121.242 120.500 0.103 0.000 2.235 157 R HA 0.062 4.402 4.340 -0.001 0.000 0.213 157 R C 1.739 178.088 176.300 0.082 0.000 1.059 157 R CA 1.025 57.195 56.100 0.117 0.000 0.997 157 R CB -0.437 29.919 30.300 0.093 0.000 0.884 157 R HN 0.299 nan 8.270 nan 0.000 0.462 158 N N -0.397 118.336 118.700 0.055 0.000 2.515 158 N HA 0.046 4.786 4.740 -0.001 0.000 0.185 158 N C -0.256 175.230 175.510 -0.040 0.000 1.109 158 N CA 0.253 53.330 53.050 0.046 0.000 0.903 158 N CB 0.049 38.601 38.487 0.107 0.000 0.969 158 N HN 0.161 nan 8.380 nan 0.000 0.450 159 L N -0.150 120.949 121.223 -0.206 0.000 2.473 159 L HA 0.042 4.381 4.340 -0.001 0.000 0.268 159 L C 0.978 177.680 176.870 -0.280 0.000 1.215 159 L CA -0.019 54.562 54.840 -0.432 0.000 0.823 159 L CB 0.785 42.365 42.059 -0.799 0.000 1.099 159 L HN -0.055 nan 8.230 nan 0.000 0.483 160 V N 0.554 120.316 119.914 -0.253 0.000 3.398 160 V HA 0.466 4.586 4.120 -0.001 0.000 0.298 160 V C 0.035 176.073 176.094 -0.094 0.000 1.496 160 V CA 0.398 62.655 62.300 -0.073 0.000 1.044 160 V CB 0.449 32.313 31.823 0.069 0.000 0.880 160 V HN 0.812 nan 8.190 nan 0.000 0.443 161 A N -0.037 122.603 122.820 -0.299 0.000 2.586 161 A HA 0.908 5.227 4.320 -0.001 0.000 0.298 161 A C -0.908 176.527 177.584 -0.249 0.000 1.013 161 A CA 0.284 52.220 52.037 -0.169 0.000 0.707 161 A CB 0.922 19.932 19.000 0.015 0.000 1.276 161 A HN 1.344 nan 8.150 nan 0.000 0.414 162 A N -0.217 122.493 122.820 -0.184 0.000 2.452 162 A HA 1.115 5.434 4.320 -0.001 0.000 0.294 162 A C 0.264 177.598 177.584 -0.417 0.000 1.010 162 A CA 0.692 52.544 52.037 -0.309 0.000 0.613 162 A CB 0.032 18.841 19.000 -0.318 0.000 1.363 162 A HN 3.046 nan 8.150 nan 0.000 0.463 163 G N -1.373 106.976 108.800 -0.752 0.000 2.470 163 G HA2 0.689 4.648 3.960 -0.001 0.000 0.145 163 G HA3 0.689 4.648 3.960 -0.001 0.000 0.145 163 G C -0.810 173.741 174.900 -0.582 0.000 1.223 163 G CA 0.646 45.438 45.100 -0.512 0.000 1.058 163 G HN 2.668 nan 8.290 nan 0.000 0.469 164 Y N -2.467 117.567 120.300 -0.445 0.000 2.891 164 Y HA 0.818 5.368 4.550 -0.001 0.000 0.361 164 Y C -0.692 175.185 175.900 -0.038 0.000 1.255 164 Y CA -0.754 57.253 58.100 -0.155 0.000 1.103 164 Y CB 0.594 38.983 38.460 -0.119 0.000 1.454 164 Y HN 1.988 nan 8.280 nan 0.000 0.449 165 A N 1.232 124.177 122.820 0.208 0.000 2.454 165 A HA 0.819 5.139 4.320 -0.001 0.000 0.302 165 A C -2.342 175.272 177.584 0.050 0.000 1.079 165 A CA -0.728 51.271 52.037 -0.063 0.000 0.731 165 A CB 1.829 20.726 19.000 -0.172 0.000 1.299 165 A HN 1.251 nan 8.150 nan 0.000 0.413 166 L N 0.748 121.874 121.223 -0.163 0.000 2.381 166 L HA 0.757 5.097 4.340 -0.001 0.000 0.268 166 L C -1.862 174.799 176.870 -0.348 0.000 0.997 166 L CA -0.482 54.267 54.840 -0.151 0.000 0.818 166 L CB 1.524 43.523 42.059 -0.100 0.000 1.310 166 L HN 0.603 nan 8.230 nan 0.000 0.416 167 Y N 4.223 124.538 120.300 0.026 0.000 2.342 167 Y HA 0.786 5.335 4.550 -0.001 0.000 0.338 167 Y C 0.746 176.661 175.900 0.026 0.000 0.965 167 Y CA 0.264 58.383 58.100 0.032 0.000 1.159 167 Y CB 1.617 40.097 38.460 0.034 0.000 1.157 167 Y HN 0.812 nan 8.280 nan 0.000 0.486 168 G N 0.106 108.980 108.800 0.123 0.000 2.604 168 G HA2 0.233 4.192 3.960 -0.001 0.000 0.242 168 G HA3 0.233 4.192 3.960 -0.001 0.000 0.242 168 G C 0.560 175.507 174.900 0.078 0.000 1.208 168 G CA -0.189 44.968 45.100 0.095 0.000 0.912 168 G HN 0.550 nan 8.290 nan 0.000 0.502 169 S N -0.044 115.695 115.700 0.066 0.000 2.401 169 S HA 0.076 4.545 4.470 -0.001 0.000 0.236 169 S C 1.338 175.970 174.600 0.053 0.000 1.058 169 S CA 2.407 60.641 58.200 0.056 0.000 1.151 169 S CB -0.820 62.412 63.200 0.054 0.000 1.049 169 S HN 2.040 nan 8.310 nan 0.000 0.432 170 A N 0.187 123.036 122.820 0.047 0.000 2.414 170 A HA 0.723 5.043 4.320 -0.001 0.000 0.278 170 A C -0.314 177.284 177.584 0.023 0.000 1.228 170 A CA -0.551 51.511 52.037 0.041 0.000 0.857 170 A CB 0.950 19.972 19.000 0.037 0.000 1.389 170 A HN 0.325 nan 8.150 nan 0.000 0.452 171 T N 1.456 116.023 114.554 0.021 0.000 2.758 171 T HA 0.558 4.907 4.350 -0.001 0.000 0.285 171 T C -0.475 174.205 174.700 -0.033 0.000 0.981 171 T CA 0.165 62.246 62.100 -0.032 0.000 0.965 171 T CB 0.295 69.175 68.868 0.021 0.000 0.927 171 T HN 0.519 nan 8.240 nan 0.000 0.448 172 M N 4.008 123.521 119.600 -0.145 0.000 2.464 172 M HA 0.609 5.088 4.480 -0.001 0.000 0.308 172 M C -1.671 174.436 176.300 -0.322 0.000 1.127 172 M CA -1.055 54.140 55.300 -0.175 0.000 0.913 172 M CB 2.041 34.539 32.600 -0.170 0.000 1.689 172 M HN 0.528 nan 8.290 nan 0.000 0.445 173 L N 5.590 126.573 121.223 -0.400 0.000 2.417 173 L HA 0.486 4.826 4.340 -0.001 0.000 0.259 173 L C -1.398 175.260 176.870 -0.354 0.000 1.023 173 L CA -0.611 53.927 54.840 -0.503 0.000 0.901 173 L CB 1.159 42.671 42.059 -0.912 0.000 1.227 173 L HN 0.467 nan 8.230 nan 0.000 0.454 174 V N 4.398 123.997 119.914 -0.526 0.000 2.715 174 V HA 0.189 4.309 4.120 -0.001 0.000 0.299 174 V C -0.090 175.800 176.094 -0.340 0.000 1.054 174 V CA -0.161 61.867 62.300 -0.453 0.000 1.077 174 V CB 1.367 32.753 31.823 -0.727 0.000 0.972 174 V HN 0.554 nan 8.190 nan 0.000 0.484 175 L N 5.019 126.174 121.223 -0.115 0.000 2.482 175 L HA 0.828 5.168 4.340 -0.001 0.000 0.269 175 L C -0.269 176.609 176.870 0.014 0.000 0.967 175 L CA -0.466 54.346 54.840 -0.048 0.000 0.851 175 L CB 1.237 43.272 42.059 -0.040 0.000 1.242 175 L HN 0.744 nan 8.230 nan 0.000 0.404 176 A N 5.888 128.726 122.820 0.030 0.000 2.355 176 A HA 0.894 5.214 4.320 -0.001 0.000 0.317 176 A C -0.484 177.234 177.584 0.224 0.000 1.094 176 A CA -0.503 51.595 52.037 0.102 0.000 0.764 176 A CB 1.259 20.302 19.000 0.071 0.000 1.230 176 A HN 0.856 nan 8.150 nan 0.000 0.448 177 M N 0.230 119.978 119.600 0.247 0.000 2.334 177 M HA 0.316 4.796 4.480 -0.001 0.000 0.219 177 M C 0.907 177.407 176.300 0.333 0.000 1.796 177 M CA -0.190 55.298 55.300 0.314 0.000 1.865 177 M CB -0.007 32.716 32.600 0.204 0.000 1.197 177 M HN 0.700 nan 8.290 nan 0.000 0.904 178 D N 0.060 120.586 120.400 0.209 0.000 2.431 178 D HA -0.001 4.638 4.640 -0.001 0.000 0.235 178 D C 1.967 178.318 176.300 0.087 0.000 0.980 178 D CA 1.098 55.184 54.000 0.144 0.000 0.912 178 D CB -0.001 40.876 40.800 0.128 0.000 1.056 178 D HN 0.651 nan 8.370 nan 0.000 0.494 179 C N -0.087 119.276 119.300 0.105 0.000 2.446 179 C HA 0.592 5.051 4.460 -0.001 0.000 0.277 179 C C 1.473 176.513 174.990 0.084 0.000 1.275 179 C CA 0.404 59.477 59.018 0.092 0.000 1.727 179 C CB -1.059 26.755 27.740 0.122 0.000 2.010 179 C HN 0.446 nan 8.230 nan 0.000 0.486 180 G N -0.854 108.007 108.800 0.102 0.000 2.337 180 G HA2 0.420 4.380 3.960 -0.001 0.000 0.298 180 G HA3 0.420 4.380 3.960 -0.001 0.000 0.298 180 G C -1.143 173.798 174.900 0.068 0.000 1.335 180 G CA -0.177 44.962 45.100 0.064 0.000 0.875 180 G HN 0.598 nan 8.290 nan 0.000 0.579 181 V N 1.084 121.011 119.914 0.020 0.000 2.881 181 V HA 0.589 4.708 4.120 -0.001 0.000 0.303 181 V C 0.059 176.129 176.094 -0.040 0.000 1.070 181 V CA -0.601 61.695 62.300 -0.007 0.000 1.074 181 V CB 1.247 33.056 31.823 -0.024 0.000 1.012 181 V HN 0.764 nan 8.190 nan 0.000 0.482 182 N N 0.802 119.446 118.700 -0.093 0.000 2.516 182 N HA 0.302 5.041 4.740 -0.001 0.000 0.268 182 N C -1.710 173.610 175.510 -0.317 0.000 1.096 182 N CA -0.453 52.442 53.050 -0.259 0.000 0.954 182 N CB 1.763 40.037 38.487 -0.355 0.000 1.676 182 N HN 0.600 nan 8.380 nan 0.000 0.490 183 C N 1.647 120.667 119.300 -0.466 0.000 2.355 183 C HA 0.657 5.117 4.460 -0.001 0.000 0.332 183 C C -0.578 174.059 174.990 -0.589 0.000 1.255 183 C CA -0.515 58.295 59.018 -0.347 0.000 1.792 183 C CB -0.918 26.707 27.740 -0.192 0.000 2.300 183 C HN 0.578 nan 8.230 nan 0.000 0.515 184 F N 2.945 122.774 119.950 -0.201 0.000 2.445 184 F HA 0.495 5.022 4.527 -0.001 0.000 0.348 184 F C 0.260 176.039 175.800 -0.036 0.000 1.125 184 F CA -0.737 57.200 58.000 -0.106 0.000 0.983 184 F CB 0.921 39.865 39.000 -0.094 0.000 1.198 184 F HN 0.426 nan 8.300 nan 0.000 0.436 185 M N 3.447 123.136 119.600 0.147 0.000 2.228 185 M HA 0.438 4.918 4.480 -0.001 0.000 0.326 185 M C -1.069 175.407 176.300 0.293 0.000 1.122 185 M CA -0.524 54.862 55.300 0.143 0.000 1.161 185 M CB 0.840 33.479 32.600 0.066 0.000 1.437 185 M HN 0.515 nan 8.290 nan 0.000 0.465 186 L N 3.848 125.227 121.223 0.261 0.000 2.295 186 L HA 0.414 4.753 4.340 -0.001 0.000 0.281 186 L C -1.087 175.820 176.870 0.061 0.000 1.018 186 L CA -0.251 54.714 54.840 0.209 0.000 0.841 186 L CB 0.702 42.938 42.059 0.294 0.000 1.218 186 L HN 0.607 nan 8.230 nan 0.000 0.424 187 D N 7.221 127.624 120.400 0.006 0.000 2.339 187 D HA 0.165 4.804 4.640 -0.001 0.000 0.256 187 D C -1.718 174.568 176.300 -0.023 0.000 1.214 187 D CA -1.521 52.476 54.000 -0.004 0.000 0.877 187 D CB 1.736 42.529 40.800 -0.012 0.000 1.111 187 D HN 0.478 nan 8.370 nan 0.000 0.478 188 P HA -0.052 nan 4.420 nan 0.000 0.239 188 P C 0.690 177.983 177.300 -0.011 0.000 1.184 188 P CA 0.349 63.447 63.100 -0.004 0.000 0.760 188 P CB 0.373 32.081 31.700 0.013 0.000 0.884 189 A N 0.464 123.275 122.820 -0.016 0.000 1.943 189 A HA 0.054 4.374 4.320 -0.001 0.000 0.213 189 A C 2.100 179.668 177.584 -0.026 0.000 1.181 189 A CA 0.991 53.019 52.037 -0.016 0.000 0.653 189 A CB -0.780 18.213 19.000 -0.011 0.000 0.833 189 A HN 0.322 nan 8.150 nan 0.000 0.451 190 I N -5.584 114.962 120.570 -0.040 0.000 4.244 190 I HA 0.507 4.676 4.170 -0.001 0.000 0.318 190 I C 1.052 177.119 176.117 -0.082 0.000 1.282 190 I CA 0.355 61.624 61.300 -0.052 0.000 1.276 190 I CB 0.179 38.150 38.000 -0.048 0.000 1.183 190 I HN 0.376 nan 8.210 nan 0.000 0.431 191 G N 2.484 111.216 108.800 -0.112 0.000 2.734 191 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.277 191 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.277 191 G C -0.633 174.097 174.900 -0.284 0.000 1.099 191 G CA 0.317 45.305 45.100 -0.186 0.000 1.218 191 G HN 0.690 nan 8.290 nan 0.000 0.554 192 E N -0.424 119.559 120.200 -0.361 0.000 2.388 192 E HA 0.730 5.080 4.350 -0.001 0.000 0.280 192 E C -1.166 175.191 176.600 -0.406 0.000 1.019 192 E CA -0.998 55.155 56.400 -0.412 0.000 0.806 192 E CB 0.709 30.306 29.700 -0.171 0.000 1.246 192 E HN 0.231 nan 8.360 nan 0.000 0.443 193 F N 2.385 122.342 119.950 0.011 0.000 2.404 193 F HA 0.506 5.033 4.527 -0.000 0.000 0.354 193 F C 0.039 175.941 175.800 0.170 0.000 1.122 193 F CA -0.687 57.355 58.000 0.069 0.000 1.080 193 F CB 0.620 39.642 39.000 0.037 0.000 1.131 193 F HN 0.259 nan 8.300 nan 0.000 0.471 194 I N 3.884 124.634 120.570 0.300 0.000 2.392 194 I HA 0.251 4.420 4.170 -0.001 0.000 0.295 194 I C -0.422 175.742 176.117 0.079 0.000 0.985 194 I CA -0.908 60.510 61.300 0.196 0.000 1.221 194 I CB 1.370 39.424 38.000 0.090 0.000 1.366 194 I HN 0.346 nan 8.210 nan 0.000 0.467 195 L N 7.654 128.840 121.223 -0.062 0.000 2.615 195 L HA 0.055 4.395 4.340 -0.001 0.000 0.271 195 L C 0.967 177.680 176.870 -0.263 0.000 1.183 195 L CA 0.626 55.198 54.840 -0.446 0.000 0.933 195 L CB 0.470 42.301 42.059 -0.379 0.000 1.199 195 L HN 0.600 nan 8.230 nan 0.000 0.487 196 V N 0.957 120.699 119.914 -0.286 0.000 3.307 196 V HA 0.407 4.527 4.120 -0.001 0.000 0.253 196 V C 0.144 176.146 176.094 -0.153 0.000 1.149 196 V CA 0.737 62.941 62.300 -0.159 0.000 1.112 196 V CB -0.017 31.740 31.823 -0.109 0.000 0.777 196 V HN 0.882 nan 8.190 nan 0.000 0.464 197 D N -0.017 120.256 120.400 -0.211 0.000 2.614 197 D HA 0.284 4.924 4.640 -0.001 0.000 0.203 197 D C -0.660 175.531 176.300 -0.181 0.000 1.312 197 D CA -0.377 53.528 54.000 -0.158 0.000 0.889 197 D CB 1.643 42.374 40.800 -0.116 0.000 1.615 197 D HN 0.209 nan 8.370 nan 0.000 0.567 198 K N 1.004 121.324 120.400 -0.133 0.000 2.156 198 K HA 0.044 4.363 4.320 -0.001 0.000 0.242 198 K C 0.212 176.774 176.600 -0.062 0.000 1.033 198 K CA -0.322 55.907 56.287 -0.095 0.000 0.878 198 K CB 0.350 32.827 32.500 -0.039 0.000 1.057 198 K HN 0.516 nan 8.250 nan 0.000 0.505 199 D N 1.209 121.596 120.400 -0.022 0.000 2.995 199 D HA -0.167 4.473 4.640 -0.001 0.000 0.208 199 D C -0.700 175.586 176.300 -0.024 0.000 1.218 199 D CA 0.366 54.363 54.000 -0.005 0.000 0.590 199 D CB -0.680 40.126 40.800 0.010 0.000 1.019 199 D HN 0.164 nan 8.370 nan 0.000 0.397 200 V N 1.789 121.677 119.914 -0.043 0.000 2.611 200 V HA -0.194 3.925 4.120 -0.001 0.000 0.296 200 V C 1.534 177.611 176.094 -0.028 0.000 1.006 200 V CA 0.780 63.054 62.300 -0.043 0.000 1.194 200 V CB 0.400 32.196 31.823 -0.045 0.000 0.871 200 V HN 0.161 nan 8.190 nan 0.000 0.470 201 K N 4.015 124.398 120.400 -0.028 0.000 3.844 201 K HA 0.667 4.987 4.320 -0.001 0.000 0.187 201 K C 0.110 176.699 176.600 -0.018 0.000 1.145 201 K CA -0.506 55.769 56.287 -0.021 0.000 1.712 201 K CB 0.662 33.150 32.500 -0.019 0.000 2.385 201 K HN 0.584 nan 8.250 nan 0.000 0.570 202 I N 0.425 120.986 120.570 -0.015 0.000 2.573 202 I HA -0.025 4.144 4.170 -0.001 0.000 0.298 202 I C -1.493 174.623 176.117 -0.001 0.000 1.836 202 I CA -0.426 60.869 61.300 -0.008 0.000 1.009 202 I CB 1.028 39.029 38.000 0.002 0.000 1.590 202 I HN 0.271 nan 8.210 nan 0.000 0.532 203 K N 6.290 126.692 120.400 0.002 0.000 2.491 203 K HA -0.005 4.315 4.320 -0.001 0.000 0.279 203 K C 0.848 177.460 176.600 0.020 0.000 1.026 203 K CA 0.107 56.399 56.287 0.009 0.000 1.070 203 K CB 0.579 33.086 32.500 0.012 0.000 0.887 203 K HN 0.476 nan 8.250 nan 0.000 0.481 204 K N 2.163 122.575 120.400 0.021 0.000 2.127 204 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 204 K C 0.647 177.274 176.600 0.045 0.000 1.047 204 K CA 1.639 57.943 56.287 0.030 0.000 0.927 204 K CB 0.174 32.691 32.500 0.028 0.000 0.716 204 K HN 0.429 nan 8.250 nan 0.000 0.450 205 K N -1.615 118.811 120.400 0.043 0.000 2.509 205 K HA 0.407 4.727 4.320 -0.001 0.000 0.266 205 K C -1.246 175.362 176.600 0.014 0.000 0.987 205 K CA -0.650 55.670 56.287 0.055 0.000 0.868 205 K CB 2.193 34.740 32.500 0.078 0.000 1.421 205 K HN 0.105 nan 8.250 nan 0.000 0.444 206 G N 0.938 109.720 108.800 -0.031 0.000 2.708 206 G HA2 0.396 4.356 3.960 -0.001 0.000 0.289 206 G HA3 0.396 4.356 3.960 -0.001 0.000 0.289 206 G C -1.144 173.482 174.900 -0.457 0.000 1.416 206 G CA -0.589 44.428 45.100 -0.138 0.000 0.829 206 G HN 0.502 nan 8.290 nan 0.000 0.480 207 K N -0.376 119.708 120.400 -0.527 0.000 2.514 207 K HA 0.420 4.740 4.320 -0.001 0.000 0.207 207 K C -0.165 176.015 176.600 -0.700 0.000 1.035 207 K CA 0.108 55.842 56.287 -0.922 0.000 1.113 207 K CB 0.560 32.843 32.500 -0.362 0.000 0.846 207 K HN 0.263 nan 8.250 nan 0.000 0.491 208 I N 2.212 122.508 120.570 -0.456 0.000 2.439 208 I HA 0.232 4.402 4.170 -0.001 0.000 0.283 208 I C -0.952 175.182 176.117 0.029 0.000 1.023 208 I CA -1.248 59.936 61.300 -0.193 0.000 1.100 208 I CB 0.938 38.814 38.000 -0.206 0.000 1.238 208 I HN 0.083 nan 8.210 nan 0.000 0.445 209 Y N 4.026 124.409 120.300 0.138 0.000 2.457 209 Y HA 0.842 5.391 4.550 -0.001 0.000 0.333 209 Y C -0.489 175.454 175.900 0.072 0.000 1.119 209 Y CA -0.944 57.256 58.100 0.167 0.000 1.143 209 Y CB 1.493 40.110 38.460 0.262 0.000 1.230 209 Y HN 0.351 nan 8.280 nan 0.000 0.469 210 S N 3.429 119.207 115.700 0.131 0.000 2.536 210 S HA 0.834 5.304 4.470 -0.001 0.000 0.271 210 S C -1.330 173.148 174.600 -0.204 0.000 1.134 210 S CA -0.743 57.465 58.200 0.012 0.000 0.897 210 S CB 1.790 65.096 63.200 0.177 0.000 1.094 210 S HN 1.058 nan 8.310 nan 0.000 0.473 211 L N -0.296 120.612 121.223 -0.526 0.000 3.118 211 L HA 0.580 4.919 4.340 -0.001 0.000 0.269 211 L C -1.196 174.594 176.870 -1.801 0.000 0.984 211 L CA -1.160 52.971 54.840 -1.182 0.000 1.013 211 L CB 1.089 42.764 42.059 -0.640 0.000 1.521 211 L HN 0.482 nan 8.230 nan 0.000 0.400 212 N N 1.507 119.269 118.700 -1.563 0.000 2.744 212 N HA 0.008 4.747 4.740 -0.001 0.000 0.290 212 N C 0.699 176.032 175.510 -0.295 0.000 1.206 212 N CA 0.241 52.847 53.050 -0.740 0.000 1.119 212 N CB 0.296 38.611 38.487 -0.287 0.000 1.449 212 N HN 0.679 nan 8.380 nan 0.000 0.514 213 E N 1.027 121.095 120.200 -0.221 0.000 2.208 213 E HA -0.208 4.141 4.350 -0.001 0.000 0.202 213 E C 1.491 178.024 176.600 -0.112 0.000 1.014 213 E CA 1.337 57.698 56.400 -0.065 0.000 0.819 213 E CB -0.087 29.604 29.700 -0.015 0.000 0.735 213 E HN 0.650 nan 8.360 nan 0.000 0.469 214 G N -0.648 108.051 108.800 -0.169 0.000 2.511 214 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 214 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 214 G C 1.010 175.771 174.900 -0.231 0.000 1.133 214 G CA -0.152 44.831 45.100 -0.196 0.000 0.792 214 G HN 0.322 nan 8.290 nan 0.000 0.539 215 Y N 1.236 121.329 120.300 -0.345 0.000 2.685 215 Y HA 0.248 4.797 4.550 -0.001 0.000 0.365 215 Y C 2.246 177.492 175.900 -1.091 0.000 1.113 215 Y CA -0.526 57.290 58.100 -0.474 0.000 1.470 215 Y CB 0.271 38.563 38.460 -0.279 0.000 1.361 215 Y HN 0.270 nan 8.280 nan 0.000 0.490 216 A N -0.040 122.298 122.820 -0.802 0.000 2.235 216 A HA -0.095 4.224 4.320 -0.001 0.000 0.208 216 A C 2.131 179.492 177.584 -0.372 0.000 1.172 216 A CA 0.558 52.044 52.037 -0.918 0.000 0.786 216 A CB -0.265 18.561 19.000 -0.290 0.000 0.804 216 A HN 0.534 nan 8.150 nan 0.000 0.479 217 K N 0.100 120.347 120.400 -0.255 0.000 2.167 217 K HA -0.068 4.252 4.320 -0.001 0.000 0.203 217 K C -0.163 176.395 176.600 -0.070 0.000 1.052 217 K CA 1.469 57.697 56.287 -0.098 0.000 0.956 217 K CB 0.120 32.596 32.500 -0.040 0.000 0.735 217 K HN 0.301 nan 8.250 nan 0.000 0.451 218 D N 0.543 120.874 120.400 -0.116 0.000 2.892 218 D HA 0.052 4.691 4.640 -0.001 0.000 0.291 218 D C -0.960 175.441 176.300 0.168 0.000 1.341 218 D CA -0.222 53.768 54.000 -0.017 0.000 0.844 218 D CB 0.251 41.001 40.800 -0.083 0.000 1.093 218 D HN 0.051 nan 8.370 nan 0.000 0.480 219 F N 2.572 122.528 119.950 0.011 0.000 2.368 219 F HA 0.121 4.647 4.527 -0.001 0.000 0.362 219 F C 0.842 176.651 175.800 0.016 0.000 1.137 219 F CA -2.125 55.882 58.000 0.011 0.000 1.161 219 F CB 0.054 39.058 39.000 0.007 0.000 1.265 219 F HN -0.026 nan 8.300 nan 0.000 0.530 220 D N 6.277 126.789 120.400 0.187 0.000 2.487 220 D HA 0.006 4.646 4.640 -0.001 0.000 0.243 220 D C -1.725 174.603 176.300 0.048 0.000 1.154 220 D CA -0.900 53.152 54.000 0.087 0.000 0.876 220 D CB 0.721 41.551 40.800 0.050 0.000 1.161 220 D HN 0.166 nan 8.370 nan 0.000 0.478 221 P HA -0.431 nan 4.420 nan 0.000 0.226 221 P C 1.293 178.570 177.300 -0.037 0.000 0.981 221 P CA 3.039 66.210 63.100 0.119 0.000 1.055 221 P CB -0.384 31.511 31.700 0.324 0.000 0.721 222 A N -0.723 121.977 122.820 -0.199 0.000 1.863 222 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 222 A C 2.368 179.929 177.584 -0.037 0.000 1.233 222 A CA 3.315 55.190 52.037 -0.270 0.000 0.655 222 A CB -1.767 17.136 19.000 -0.162 0.000 0.839 222 A HN 0.116 nan 8.150 nan 0.000 0.454 223 V N -0.658 119.221 119.914 -0.058 0.000 2.254 223 V HA -0.360 3.760 4.120 -0.001 0.000 0.242 223 V C 2.559 178.505 176.094 -0.247 0.000 1.024 223 V CA 2.848 64.965 62.300 -0.305 0.000 1.009 223 V CB -1.618 29.756 31.823 -0.748 0.000 0.653 223 V HN 0.672 nan 8.190 nan 0.000 0.474 224 T N -0.744 113.692 114.554 -0.196 0.000 2.736 224 T HA -0.358 3.992 4.350 -0.001 0.000 0.265 224 T C 1.747 176.433 174.700 -0.022 0.000 1.031 224 T CA 2.326 64.443 62.100 0.028 0.000 1.155 224 T CB -0.361 68.606 68.868 0.165 0.000 0.849 224 T HN 0.729 nan 8.240 nan 0.000 0.471 225 E N -0.471 119.710 120.200 -0.031 0.000 2.005 225 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 225 E C 2.045 178.595 176.600 -0.084 0.000 0.987 225 E CA 0.814 57.194 56.400 -0.034 0.000 0.814 225 E CB -0.423 29.251 29.700 -0.042 0.000 0.772 225 E HN 0.542 nan 8.360 nan 0.000 0.453 226 Y N 1.514 121.724 120.300 -0.150 0.000 2.133 226 Y HA -0.336 4.214 4.550 -0.001 0.000 0.279 226 Y C 1.953 177.676 175.900 -0.295 0.000 1.209 226 Y CA 2.003 60.004 58.100 -0.165 0.000 1.152 226 Y CB -0.330 38.071 38.460 -0.098 0.000 0.961 226 Y HN 0.188 nan 8.280 nan 0.000 0.512 227 I N 0.487 120.852 120.570 -0.342 0.000 2.069 227 I HA -0.356 3.814 4.170 -0.001 0.000 0.237 227 I C 2.013 177.809 176.117 -0.535 0.000 1.053 227 I CA 1.729 62.738 61.300 -0.485 0.000 1.311 227 I CB -1.739 36.110 38.000 -0.252 0.000 1.030 227 I HN 0.369 nan 8.210 nan 0.000 0.398 228 Q N 0.623 120.224 119.800 -0.332 0.000 2.547 228 Q HA -0.073 4.267 4.340 -0.001 0.000 0.217 228 Q C 1.688 177.532 176.000 -0.260 0.000 0.978 228 Q CA 0.338 55.974 55.803 -0.279 0.000 0.962 228 Q CB -0.142 28.567 28.738 -0.049 0.000 0.990 228 Q HN 0.451 nan 8.270 nan 0.000 0.538 229 R N -0.036 120.213 120.500 -0.418 0.000 2.308 229 R HA 0.080 4.419 4.340 -0.001 0.000 0.202 229 R C 0.981 176.967 176.300 -0.523 0.000 0.898 229 R CA 0.262 56.129 56.100 -0.389 0.000 1.046 229 R CB 0.686 30.732 30.300 -0.423 0.000 1.026 229 R HN 0.059 nan 8.270 nan 0.000 0.512 230 K N 0.324 120.309 120.400 -0.692 0.000 2.313 230 K HA 0.189 4.509 4.320 -0.001 0.000 0.215 230 K C 1.717 178.023 176.600 -0.490 0.000 1.109 230 K CA 0.216 56.074 56.287 -0.715 0.000 0.895 230 K CB -0.274 31.629 32.500 -0.995 0.000 1.234 230 K HN -0.102 nan 8.250 nan 0.000 0.463 231 K N 0.567 120.602 120.400 -0.608 0.000 2.127 231 K HA -0.140 4.180 4.320 -0.001 0.000 0.212 231 K C -0.072 176.110 176.600 -0.698 0.000 1.050 231 K CA 1.480 57.321 56.287 -0.743 0.000 0.929 231 K CB -0.232 31.540 32.500 -1.212 0.000 0.715 231 K HN 0.066 nan 8.250 nan 0.000 0.457 232 F N 0.796 120.673 119.950 -0.121 0.000 2.810 232 F HA 0.264 4.791 4.527 -0.001 0.000 0.373 232 F C -2.397 173.335 175.800 -0.113 0.000 1.174 232 F CA -3.509 54.438 58.000 -0.088 0.000 1.141 232 F CB 0.825 39.785 39.000 -0.067 0.000 1.420 232 F HN -0.145 nan 8.300 nan 0.000 0.518 233 P HA 0.097 nan 4.420 nan 0.000 0.267 233 P C -1.875 175.427 177.300 0.003 0.000 1.205 233 P CA -0.994 62.081 63.100 -0.042 0.000 0.765 233 P CB 1.412 33.084 31.700 -0.047 0.000 0.828 234 P HA -0.155 nan 4.420 nan 0.000 0.220 234 P C 0.529 177.831 177.300 0.003 0.000 1.148 234 P CA 1.485 64.584 63.100 -0.002 0.000 0.803 234 P CB 0.004 31.697 31.700 -0.011 0.000 0.782 235 D N -2.281 118.121 120.400 0.003 0.000 2.368 235 D HA -0.003 4.637 4.640 -0.001 0.000 0.218 235 D C 0.189 176.500 176.300 0.018 0.000 1.112 235 D CA -0.734 53.273 54.000 0.011 0.000 0.834 235 D CB -1.122 39.687 40.800 0.014 0.000 0.953 235 D HN -0.116 nan 8.370 nan 0.000 0.505 236 N N 0.439 119.151 118.700 0.021 0.000 2.746 236 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 236 N C -0.816 174.716 175.510 0.037 0.000 1.055 236 N CA 0.929 53.996 53.050 0.029 0.000 0.699 236 N CB -1.409 37.092 38.487 0.023 0.000 0.919 236 N HN 0.561 nan 8.380 nan 0.000 0.548 237 S N -1.409 114.316 115.700 0.041 0.000 2.687 237 S HA 0.755 5.225 4.470 -0.001 0.000 0.283 237 S C 0.575 175.222 174.600 0.079 0.000 1.170 237 S CA -0.336 57.901 58.200 0.062 0.000 1.008 237 S CB 2.105 65.348 63.200 0.072 0.000 1.026 237 S HN 0.469 nan 8.310 nan 0.000 0.541 238 A N 2.250 125.128 122.820 0.098 0.000 2.489 238 A HA 0.439 4.758 4.320 -0.001 0.000 0.289 238 A C -2.209 175.471 177.584 0.160 0.000 1.216 238 A CA -1.168 50.931 52.037 0.103 0.000 0.883 238 A CB -1.447 17.603 19.000 0.082 0.000 1.110 238 A HN 0.677 nan 8.150 nan 0.000 0.523 239 P HA -0.079 nan 4.420 nan 0.000 0.257 239 P C -0.184 177.276 177.300 0.267 0.000 1.153 239 P CA 0.659 63.849 63.100 0.150 0.000 0.762 239 P CB -0.012 31.742 31.700 0.089 0.000 0.743 240 Y N 1.856 122.202 120.300 0.077 0.000 2.641 240 Y HA 0.225 4.775 4.550 -0.001 0.000 0.351 240 Y C 1.778 177.721 175.900 0.072 0.000 1.269 240 Y CA 0.047 58.228 58.100 0.135 0.000 1.485 240 Y CB -0.310 38.355 38.460 0.341 0.000 1.364 240 Y HN 0.368 nan 8.280 nan 0.000 0.651 241 G N -0.232 108.587 108.800 0.032 0.000 2.348 241 G HA2 0.506 4.465 3.960 -0.001 0.000 0.312 241 G HA3 0.506 4.465 3.960 -0.001 0.000 0.312 241 G C -0.586 173.995 174.900 -0.532 0.000 1.126 241 G CA -0.358 44.641 45.100 -0.170 0.000 0.865 241 G HN 0.824 nan 8.290 nan 0.000 0.474 242 A N 3.469 125.991 122.820 -0.498 0.000 3.258 242 A HA 0.330 4.649 4.320 -0.001 0.000 0.275 242 A C 0.863 178.264 177.584 -0.305 0.000 1.452 242 A CA -0.638 50.998 52.037 -0.668 0.000 1.120 242 A CB -0.156 18.652 19.000 -0.320 0.000 1.107 242 A HN 0.496 nan 8.150 nan 0.000 0.651 243 R N 1.084 121.428 120.500 -0.259 0.000 2.459 243 R HA 0.053 4.393 4.340 -0.001 0.000 0.301 243 R C -1.279 175.031 176.300 0.015 0.000 1.286 243 R CA 0.111 56.143 56.100 -0.113 0.000 1.046 243 R CB -0.506 29.710 30.300 -0.139 0.000 1.071 243 R HN 0.493 nan 8.270 nan 0.000 0.512 244 Y N 2.415 122.657 120.300 -0.097 0.000 2.342 244 Y HA 0.125 4.674 4.550 -0.001 0.000 0.338 244 Y C 0.830 176.721 175.900 -0.015 0.000 0.965 244 Y CA -0.901 57.171 58.100 -0.046 0.000 1.159 244 Y CB 1.184 39.607 38.460 -0.062 0.000 1.157 244 Y HN 0.179 nan 8.280 nan 0.000 0.486 245 V N 4.351 124.093 119.914 -0.285 0.000 2.685 245 V HA 0.176 4.295 4.120 -0.001 0.000 0.244 245 V C 0.919 176.713 176.094 -0.500 0.000 1.054 245 V CA 1.037 63.165 62.300 -0.286 0.000 1.076 245 V CB -0.685 31.062 31.823 -0.127 0.000 0.725 245 V HN 1.148 nan 8.190 nan 0.000 0.467 246 G N 0.899 109.211 108.800 -0.814 0.000 2.684 246 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.229 246 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.229 246 G C 0.015 174.814 174.900 -0.169 0.000 0.927 246 G CA 0.358 45.077 45.100 -0.635 0.000 1.147 246 G HN 0.757 nan 8.290 nan 0.000 0.402 247 S N 0.953 116.646 115.700 -0.012 0.000 4.445 247 S HA 0.095 4.564 4.470 -0.001 0.000 0.064 247 S C 0.818 175.424 174.600 0.011 0.000 0.860 247 S CA 0.482 58.693 58.200 0.018 0.000 0.857 247 S CB -1.023 62.165 63.200 -0.019 0.000 0.742 247 S HN 2.130 nan 8.310 nan 0.000 0.768 248 M N 2.199 121.834 119.600 0.058 0.000 6.756 248 M HA -0.390 4.090 4.480 -0.001 0.000 0.339 248 M C 1.608 177.800 176.300 -0.180 0.000 0.513 248 M CA 3.214 58.472 55.300 -0.070 0.000 0.995 248 M CB -1.666 30.908 32.600 -0.044 0.000 1.368 248 M HN 0.733 nan 8.290 nan 0.000 0.949 249 V N -0.016 119.782 119.914 -0.193 0.000 2.360 249 V HA -0.473 3.646 4.120 -0.001 0.000 0.237 249 V C 2.243 178.215 176.094 -0.204 0.000 1.002 249 V CA 4.129 66.262 62.300 -0.277 0.000 1.108 249 V CB -2.611 29.127 31.823 -0.141 0.000 0.825 249 V HN 1.031 nan 8.190 nan 0.000 0.504 250 A N 0.278 123.051 122.820 -0.077 0.000 1.882 250 A HA -0.396 3.923 4.320 -0.001 0.000 0.220 250 A C 1.892 179.469 177.584 -0.012 0.000 1.253 250 A CA 2.927 54.965 52.037 0.003 0.000 0.664 250 A CB -1.173 17.835 19.000 0.013 0.000 0.838 250 A HN 0.825 nan 8.150 nan 0.000 0.460 251 D N -0.472 119.898 120.400 -0.050 0.000 2.242 251 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 251 D C 2.115 178.346 176.300 -0.115 0.000 1.005 251 D CA 2.128 56.109 54.000 -0.031 0.000 0.856 251 D CB -0.981 39.833 40.800 0.023 0.000 1.001 251 D HN 0.228 nan 8.370 nan 0.000 0.452 252 V N 1.182 120.901 119.914 -0.325 0.000 2.223 252 V HA -0.356 3.764 4.120 -0.001 0.000 0.253 252 V C 2.406 178.434 176.094 -0.111 0.000 1.061 252 V CA 2.575 64.686 62.300 -0.314 0.000 1.035 252 V CB -1.027 30.561 31.823 -0.392 0.000 0.653 252 V HN 0.324 nan 8.190 nan 0.000 0.454 253 H N 0.668 119.619 119.070 -0.199 0.000 2.272 253 H HA -0.275 4.280 4.556 -0.001 0.000 0.289 253 H C 2.404 177.765 175.328 0.054 0.000 1.100 253 H CA 2.835 58.871 56.048 -0.020 0.000 1.209 253 H CB -0.456 29.305 29.762 -0.000 0.000 1.348 253 H HN 0.312 nan 8.280 nan 0.000 0.481 254 R N -0.422 120.007 120.500 -0.118 0.000 2.168 254 R HA -0.231 4.108 4.340 -0.001 0.000 0.242 254 R C 2.074 178.376 176.300 0.003 0.000 1.123 254 R CA 2.986 59.047 56.100 -0.065 0.000 0.928 254 R CB -1.041 29.260 30.300 0.002 0.000 0.873 254 R HN 0.567 nan 8.270 nan 0.000 0.434 255 T N 1.820 116.378 114.554 0.006 0.000 2.680 255 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 255 T C 1.758 176.476 174.700 0.029 0.000 1.033 255 T CA 1.649 63.773 62.100 0.039 0.000 1.152 255 T CB -0.358 68.535 68.868 0.042 0.000 0.859 255 T HN 0.201 nan 8.240 nan 0.000 0.452 256 L N 0.928 122.137 121.223 -0.024 0.000 2.141 256 L HA 0.015 4.355 4.340 -0.001 0.000 0.209 256 L C 2.409 179.234 176.870 -0.075 0.000 1.094 256 L CA 1.192 56.016 54.840 -0.027 0.000 0.763 256 L CB -0.448 41.621 42.059 0.017 0.000 0.908 256 L HN 0.172 nan 8.230 nan 0.000 0.437 257 V N -2.139 117.688 119.914 -0.145 0.000 2.649 257 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 257 V C 1.643 177.563 176.094 -0.290 0.000 1.054 257 V CA 1.495 63.640 62.300 -0.259 0.000 1.073 257 V CB -0.719 30.859 31.823 -0.408 0.000 0.699 257 V HN 0.388 nan 8.190 nan 0.000 0.463 258 Y N -0.049 120.193 120.300 -0.097 0.000 2.678 258 Y HA 0.613 5.162 4.550 -0.001 0.000 0.274 258 Y C 1.371 177.233 175.900 -0.065 0.000 1.114 258 Y CA 0.616 58.670 58.100 -0.075 0.000 1.274 258 Y CB 0.434 38.847 38.460 -0.079 0.000 1.438 258 Y HN 0.307 nan 8.280 nan 0.000 0.493 259 G N -0.796 108.089 108.800 0.141 0.000 2.343 259 G HA2 0.391 4.351 3.960 -0.001 0.000 0.562 259 G HA3 0.391 4.351 3.960 -0.001 0.000 0.562 259 G C -0.110 174.809 174.900 0.031 0.000 1.269 259 G CA -0.453 44.683 45.100 0.061 0.000 1.011 259 G HN 1.068 nan 8.290 nan 0.000 0.498 260 G N -1.071 107.747 108.800 0.031 0.000 2.178 260 G HA2 0.479 4.439 3.960 -0.001 0.000 0.147 260 G HA3 0.479 4.439 3.960 -0.001 0.000 0.147 260 G C -0.828 174.158 174.900 0.144 0.000 1.245 260 G CA 0.352 45.477 45.100 0.041 0.000 1.275 260 G HN 2.169 nan 8.290 nan 0.000 0.491 261 I N -0.280 120.399 120.570 0.183 0.000 2.741 261 I HA 0.571 4.741 4.170 -0.001 0.000 0.288 261 I C -1.961 174.273 176.117 0.194 0.000 1.482 261 I CA -0.808 60.600 61.300 0.180 0.000 1.050 261 I CB 1.666 39.782 38.000 0.193 0.000 1.388 261 I HN 0.716 nan 8.210 nan 0.000 0.428 262 F N 8.397 128.355 119.950 0.014 0.000 2.508 262 F HA 0.851 5.378 4.527 -0.001 0.000 0.325 262 F C -1.819 173.951 175.800 -0.051 0.000 1.090 262 F CA -0.467 57.539 58.000 0.009 0.000 0.945 262 F CB 1.450 40.475 39.000 0.042 0.000 1.156 262 F HN 0.195 nan 8.300 nan 0.000 0.463 263 L N 5.914 126.570 121.223 -0.945 0.000 2.506 263 L HA 0.414 4.754 4.340 -0.001 0.000 0.257 263 L C -1.870 174.548 176.870 -0.754 0.000 0.964 263 L CA -0.831 53.610 54.840 -0.665 0.000 0.836 263 L CB 1.773 43.499 42.059 -0.554 0.000 1.384 263 L HN 0.544 nan 8.230 nan 0.000 0.410 264 Y N 3.165 123.262 120.300 -0.339 0.000 2.484 264 Y HA 0.460 5.009 4.550 -0.001 0.000 0.348 264 Y C -2.580 173.292 175.900 -0.046 0.000 1.103 264 Y CA -2.124 55.895 58.100 -0.136 0.000 1.317 264 Y CB 1.481 39.960 38.460 0.030 0.000 1.096 264 Y HN 0.401 nan 8.280 nan 0.000 0.568 265 P HA 0.361 nan 4.420 nan 0.000 0.277 265 P C -0.459 176.936 177.300 0.158 0.000 1.276 265 P CA -0.173 62.981 63.100 0.090 0.000 0.788 265 P CB 1.463 33.127 31.700 -0.060 0.000 1.114 266 A N 0.603 123.504 122.820 0.135 0.000 2.248 266 A HA 0.704 5.024 4.320 -0.001 0.000 0.316 266 A C 0.293 177.947 177.584 0.116 0.000 1.101 266 A CA 0.142 52.252 52.037 0.121 0.000 0.875 266 A CB -0.125 18.951 19.000 0.126 0.000 1.207 266 A HN 0.894 nan 8.150 nan 0.000 0.504 267 N N -1.402 117.345 118.700 0.079 0.000 3.347 267 N HA -0.049 4.691 4.740 -0.001 0.000 0.382 267 N C 0.183 175.705 175.510 0.020 0.000 1.160 267 N CA -0.004 53.081 53.050 0.059 0.000 0.808 267 N CB -0.023 38.503 38.487 0.065 0.000 2.806 267 N HN 0.467 nan 8.380 nan 0.000 0.394 268 K N 0.590 120.982 120.400 -0.013 0.000 2.400 268 K HA 0.242 4.561 4.320 -0.001 0.000 0.194 268 K C 0.921 177.496 176.600 -0.042 0.000 1.033 268 K CA 0.339 56.610 56.287 -0.027 0.000 1.021 268 K CB 0.040 32.515 32.500 -0.042 0.000 0.808 268 K HN 0.350 nan 8.250 nan 0.000 0.505 269 K N 0.151 120.517 120.400 -0.058 0.000 2.026 269 K HA -0.003 4.317 4.320 -0.001 0.000 0.208 269 K C -0.163 176.423 176.600 -0.023 0.000 1.048 269 K CA 0.857 57.107 56.287 -0.061 0.000 0.929 269 K CB 0.108 32.566 32.500 -0.070 0.000 0.713 269 K HN -0.042 nan 8.250 nan 0.000 0.439 270 S N -1.543 114.156 115.700 -0.002 0.000 2.756 270 S HA 0.090 4.559 4.470 -0.001 0.000 0.295 270 S C -2.816 171.802 174.600 0.029 0.000 0.945 270 S CA -0.899 57.307 58.200 0.010 0.000 0.838 270 S CB 1.511 64.715 63.200 0.007 0.000 1.042 270 S HN -0.120 nan 8.310 nan 0.000 0.467 271 P HA 0.104 nan 4.420 nan 0.000 0.259 271 P C -0.745 176.591 177.300 0.060 0.000 1.307 271 P CA 0.529 63.660 63.100 0.053 0.000 0.768 271 P CB -0.633 31.096 31.700 0.049 0.000 1.199 272 N N -0.694 118.035 118.700 0.049 0.000 2.685 272 N HA 0.377 5.116 4.740 -0.001 0.000 0.252 272 N C 0.556 176.092 175.510 0.043 0.000 1.261 272 N CA -0.413 52.666 53.050 0.049 0.000 0.768 272 N CB 0.868 39.376 38.487 0.036 0.000 1.304 272 N HN -0.080 nan 8.380 nan 0.000 0.536 273 G N 1.524 110.363 108.800 0.064 0.000 2.431 273 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.940 273 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.940 273 G C 0.435 175.319 174.900 -0.027 0.000 1.407 273 G CA 0.665 45.797 45.100 0.053 0.000 0.878 273 G HN 0.621 nan 8.290 nan 0.000 0.500 274 K N -1.206 119.106 120.400 -0.146 0.000 2.553 274 K HA 0.294 4.614 4.320 -0.001 0.000 0.205 274 K C 0.161 176.664 176.600 -0.161 0.000 1.168 274 K CA -0.156 56.020 56.287 -0.184 0.000 1.043 274 K CB 0.057 32.389 32.500 -0.280 0.000 0.967 274 K HN 0.466 nan 8.250 nan 0.000 0.585 275 L N 2.015 123.179 121.223 -0.098 0.000 2.287 275 L HA 0.588 4.928 4.340 -0.001 0.000 0.287 275 L C -0.222 176.695 176.870 0.078 0.000 1.022 275 L CA -1.302 53.544 54.840 0.009 0.000 0.814 275 L CB 1.102 43.200 42.059 0.065 0.000 1.217 275 L HN -0.116 nan 8.230 nan 0.000 0.420 276 R N 1.147 121.735 120.500 0.147 0.000 2.862 276 R HA -0.026 4.314 4.340 -0.001 0.000 0.267 276 R C 0.883 177.228 176.300 0.075 0.000 0.995 276 R CA -0.038 56.136 56.100 0.122 0.000 1.140 276 R CB 0.215 30.649 30.300 0.224 0.000 1.031 276 R HN 0.708 nan 8.270 nan 0.000 0.459 277 L N 1.002 122.205 121.223 -0.033 0.000 2.316 277 L HA 0.200 4.540 4.340 -0.001 0.000 0.207 277 L C 1.438 178.294 176.870 -0.023 0.000 1.070 277 L CA 1.149 55.986 54.840 -0.003 0.000 0.820 277 L CB -0.175 41.882 42.059 -0.005 0.000 0.992 277 L HN 0.636 nan 8.230 nan 0.000 0.466 278 L N -0.213 120.890 121.223 -0.199 0.000 2.191 278 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 278 L C 0.760 177.663 176.870 0.056 0.000 1.103 278 L CA 1.092 55.838 54.840 -0.157 0.000 0.769 278 L CB -0.199 41.627 42.059 -0.390 0.000 0.908 278 L HN 0.630 nan 8.230 nan 0.000 0.438 279 Y N -3.955 116.406 120.300 0.101 0.000 2.750 279 Y HA 0.435 4.984 4.550 -0.001 0.000 0.247 279 Y C 0.627 176.583 175.900 0.094 0.000 1.098 279 Y CA -1.438 56.735 58.100 0.121 0.000 1.120 279 Y CB -0.892 37.626 38.460 0.096 0.000 1.210 279 Y HN 0.011 nan 8.280 nan 0.000 0.601 280 E N -1.278 119.148 120.200 0.378 0.000 2.626 280 E HA 0.263 4.612 4.350 -0.001 0.000 0.198 280 E C 0.341 177.033 176.600 0.153 0.000 0.943 280 E CA 0.766 57.308 56.400 0.237 0.000 1.515 280 E CB 0.366 30.229 29.700 0.270 0.000 1.677 280 E HN 0.398 nan 8.360 nan 0.000 0.897 281 C N -0.917 118.475 119.300 0.154 0.000 3.484 281 C HA 0.294 4.754 4.460 -0.001 0.000 0.543 281 C C 1.993 177.055 174.990 0.120 0.000 1.395 281 C CA -0.168 58.926 59.018 0.126 0.000 2.412 281 C CB -0.839 26.976 27.740 0.125 0.000 3.532 281 C HN 0.346 nan 8.230 nan 0.000 0.584 282 N N 2.198 120.978 118.700 0.134 0.000 2.058 282 N HA -0.104 4.635 4.740 -0.001 0.000 0.191 282 N C -1.228 174.351 175.510 0.116 0.000 1.037 282 N CA 1.657 54.789 53.050 0.137 0.000 0.848 282 N CB -0.521 38.083 38.487 0.195 0.000 1.021 282 N HN 0.451 nan 8.380 nan 0.000 0.422 283 P HA -0.075 nan 4.420 nan 0.000 0.210 283 P C 1.227 178.585 177.300 0.096 0.000 1.192 283 P CA 1.031 64.162 63.100 0.052 0.000 0.913 283 P CB 0.039 31.745 31.700 0.010 0.000 0.774 284 M N -0.497 119.148 119.600 0.075 0.000 2.128 284 M HA -0.246 4.233 4.480 -0.001 0.000 0.253 284 M C 2.057 178.407 176.300 0.083 0.000 1.079 284 M CA 2.375 57.714 55.300 0.065 0.000 1.082 284 M CB -2.217 30.387 32.600 0.006 0.000 1.335 284 M HN -0.052 nan 8.290 nan 0.000 0.401 285 A N -0.839 122.040 122.820 0.098 0.000 1.845 285 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 285 A C 2.067 179.710 177.584 0.099 0.000 1.195 285 A CA 1.567 53.660 52.037 0.094 0.000 0.616 285 A CB -1.467 17.594 19.000 0.102 0.000 0.832 285 A HN 0.541 nan 8.150 nan 0.000 0.443 286 Y N 0.059 120.361 120.300 0.004 0.000 2.738 286 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 286 Y C 1.694 177.589 175.900 -0.008 0.000 1.156 286 Y CA 1.199 59.292 58.100 -0.011 0.000 1.410 286 Y CB 0.038 38.474 38.460 -0.041 0.000 0.966 286 Y HN 0.071 nan 8.280 nan 0.000 0.568 287 V N -1.527 118.435 119.914 0.080 0.000 2.840 287 V HA -0.152 3.967 4.120 -0.001 0.000 0.234 287 V C 2.099 178.195 176.094 0.004 0.000 1.159 287 V CA 0.752 63.079 62.300 0.044 0.000 1.194 287 V CB -0.208 31.684 31.823 0.115 0.000 0.971 287 V HN 0.194 nan 8.190 nan 0.000 0.494 288 M N 0.238 119.855 119.600 0.028 0.000 2.195 288 M HA -0.210 4.269 4.480 -0.001 0.000 0.260 288 M C 1.993 178.287 176.300 -0.012 0.000 1.066 288 M CA 1.787 57.099 55.300 0.020 0.000 1.089 288 M CB -0.940 31.681 32.600 0.035 0.000 1.377 288 M HN 0.473 nan 8.290 nan 0.000 0.411 289 E N -0.559 119.614 120.200 -0.044 0.000 2.033 289 E HA -0.118 4.232 4.350 -0.001 0.000 0.189 289 E C 1.787 178.315 176.600 -0.121 0.000 0.979 289 E CA 0.574 56.926 56.400 -0.079 0.000 0.802 289 E CB -0.005 29.635 29.700 -0.100 0.000 0.763 289 E HN 0.280 nan 8.360 nan 0.000 0.449 290 K N 0.417 120.697 120.400 -0.200 0.000 2.585 290 K HA -0.019 4.301 4.320 -0.001 0.000 0.194 290 K C 1.408 177.953 176.600 -0.093 0.000 1.037 290 K CA 0.488 56.658 56.287 -0.195 0.000 0.964 290 K CB 0.160 32.486 32.500 -0.290 0.000 0.787 290 K HN 0.074 nan 8.250 nan 0.000 0.488 291 A N -0.534 122.249 122.820 -0.061 0.000 2.197 291 A HA 0.336 4.656 4.320 -0.001 0.000 0.210 291 A C 1.298 178.868 177.584 -0.024 0.000 1.180 291 A CA 0.887 52.905 52.037 -0.031 0.000 0.846 291 A CB 0.378 19.371 19.000 -0.012 0.000 0.884 291 A HN 0.292 nan 8.150 nan 0.000 0.487 292 G N -2.221 106.563 108.800 -0.027 0.000 2.164 292 G HA2 0.118 4.078 3.960 -0.001 0.000 0.154 292 G HA3 0.118 4.078 3.960 -0.001 0.000 0.154 292 G C 0.623 175.520 174.900 -0.004 0.000 1.014 292 G CA 0.139 45.229 45.100 -0.016 0.000 0.683 292 G HN 1.186 nan 8.290 nan 0.000 0.500 293 G N -0.778 108.020 108.800 -0.003 0.000 2.890 293 G HA2 0.827 4.787 3.960 -0.001 0.000 0.189 293 G HA3 0.827 4.787 3.960 -0.001 0.000 0.189 293 G C -0.225 174.682 174.900 0.012 0.000 1.342 293 G CA -0.725 44.383 45.100 0.013 0.000 1.026 293 G HN 0.437 nan 8.290 nan 0.000 0.579 294 M N -0.653 118.963 119.600 0.027 0.000 2.470 294 M HA 0.587 5.066 4.480 -0.001 0.000 0.285 294 M C -1.058 175.268 176.300 0.043 0.000 1.213 294 M CA -0.721 54.596 55.300 0.028 0.000 0.901 294 M CB 2.628 35.245 32.600 0.028 0.000 1.718 294 M HN 0.681 nan 8.290 nan 0.000 0.469 295 A N 1.134 123.978 122.820 0.040 0.000 2.401 295 A HA 0.980 5.300 4.320 -0.001 0.000 0.310 295 A C -0.819 176.791 177.584 0.043 0.000 1.075 295 A CA -0.672 51.399 52.037 0.056 0.000 0.746 295 A CB 2.198 21.234 19.000 0.061 0.000 1.277 295 A HN 0.782 nan 8.150 nan 0.000 0.425 296 T N -0.960 113.626 114.554 0.053 0.000 2.830 296 T HA 0.488 4.838 4.350 -0.001 0.000 0.322 296 T C 0.667 175.384 174.700 0.029 0.000 1.501 296 T CA 0.486 62.598 62.100 0.020 0.000 1.036 296 T CB 1.137 69.999 68.868 -0.009 0.000 1.379 296 T HN 1.354 nan 8.240 nan 0.000 0.493 297 T N -0.566 113.976 114.554 -0.020 0.000 3.044 297 T HA 0.493 4.842 4.350 -0.001 0.000 0.250 297 T C 1.615 176.277 174.700 -0.064 0.000 1.081 297 T CA 1.167 63.262 62.100 -0.007 0.000 1.040 297 T CB 0.144 69.003 68.868 -0.014 0.000 0.962 297 T HN 1.686 nan 8.240 nan 0.000 0.506 298 G N 1.975 110.629 108.800 -0.242 0.000 2.424 298 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.207 298 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.207 298 G C 0.990 174.972 174.900 -1.530 0.000 1.061 298 G CA 0.201 44.853 45.100 -0.747 0.000 0.657 298 G HN 0.538 nan 8.290 nan 0.000 0.508 299 K N 0.984 120.954 120.400 -0.716 0.000 2.190 299 K HA 0.336 4.655 4.320 -0.001 0.000 0.202 299 K C 1.178 177.629 176.600 -0.249 0.000 1.045 299 K CA 1.123 57.157 56.287 -0.422 0.000 0.976 299 K CB 0.136 32.584 32.500 -0.088 0.000 0.849 299 K HN 0.705 nan 8.250 nan 0.000 0.468 300 E N 0.594 120.689 120.200 -0.174 0.000 2.370 300 E HA 0.618 4.967 4.350 -0.001 0.000 0.259 300 E C -1.312 175.238 176.600 -0.082 0.000 0.947 300 E CA -1.290 55.051 56.400 -0.098 0.000 0.809 300 E CB 1.392 31.064 29.700 -0.048 0.000 1.300 300 E HN 0.002 nan 8.360 nan 0.000 0.419 301 A N 1.176 123.970 122.820 -0.042 0.000 2.289 301 A HA 0.365 4.685 4.320 -0.001 0.000 0.298 301 A C 0.994 178.582 177.584 0.006 0.000 1.208 301 A CA -0.688 51.339 52.037 -0.018 0.000 0.845 301 A CB 0.864 19.859 19.000 -0.009 0.000 1.125 301 A HN 0.506 nan 8.150 nan 0.000 0.517 302 V N 3.432 123.360 119.914 0.023 0.000 2.227 302 V HA -0.339 3.780 4.120 -0.001 0.000 0.249 302 V C 2.541 178.667 176.094 0.054 0.000 1.046 302 V CA 2.605 64.931 62.300 0.044 0.000 1.015 302 V CB -1.138 30.723 31.823 0.064 0.000 0.648 302 V HN 0.910 nan 8.190 nan 0.000 0.460 303 L N -0.077 121.187 121.223 0.067 0.000 2.230 303 L HA -0.287 4.053 4.340 -0.001 0.000 0.217 303 L C 1.974 178.886 176.870 0.071 0.000 1.090 303 L CA 1.657 56.547 54.840 0.083 0.000 0.771 303 L CB -0.696 41.421 42.059 0.097 0.000 0.892 303 L HN 0.508 nan 8.230 nan 0.000 0.438 304 D N -0.402 120.027 120.400 0.049 0.000 2.336 304 D HA 0.044 4.684 4.640 -0.001 0.000 0.229 304 D C 0.297 176.617 176.300 0.034 0.000 1.061 304 D CA 0.233 54.256 54.000 0.039 0.000 0.875 304 D CB 0.281 41.095 40.800 0.024 0.000 0.904 304 D HN 0.061 nan 8.370 nan 0.000 0.525 305 V N 2.191 122.128 119.914 0.039 0.000 2.546 305 V HA 0.076 4.195 4.120 -0.001 0.000 0.284 305 V C 0.639 176.752 176.094 0.032 0.000 1.050 305 V CA -0.471 61.847 62.300 0.030 0.000 0.981 305 V CB 2.022 33.862 31.823 0.029 0.000 0.990 305 V HN -0.014 nan 8.190 nan 0.000 0.474 306 I N 6.523 127.105 120.570 0.020 0.000 2.281 306 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 306 I C -2.165 173.952 176.117 0.000 0.000 1.085 306 I CA -2.523 58.786 61.300 0.014 0.000 1.257 306 I CB 0.700 38.706 38.000 0.010 0.000 1.430 306 I HN 0.443 nan 8.210 nan 0.000 0.489 307 P HA 0.166 nan 4.420 nan 0.000 0.267 307 P C 0.639 177.912 177.300 -0.045 0.000 1.205 307 P CA 0.210 63.289 63.100 -0.035 0.000 0.765 307 P CB 1.074 32.738 31.700 -0.061 0.000 0.828 308 T N 0.408 114.938 114.554 -0.040 0.000 3.246 308 T HA 0.002 4.351 4.350 -0.001 0.000 0.231 308 T C 0.259 174.930 174.700 -0.047 0.000 0.986 308 T CA 0.569 62.649 62.100 -0.035 0.000 1.340 308 T CB -0.232 68.625 68.868 -0.018 0.000 1.063 308 T HN 0.458 nan 8.240 nan 0.000 0.427 309 D N 2.398 122.774 120.400 -0.039 0.000 2.313 309 D HA 0.094 4.734 4.640 -0.001 0.000 0.239 309 D C 1.922 178.165 176.300 -0.095 0.000 1.142 309 D CA -0.245 53.730 54.000 -0.040 0.000 0.847 309 D CB 0.757 41.558 40.800 0.000 0.000 1.082 309 D HN 0.420 nan 8.370 nan 0.000 0.480 310 I N 2.234 122.705 120.570 -0.165 0.000 2.292 310 I HA -0.313 3.857 4.170 -0.001 0.000 0.255 310 I C 0.438 176.288 176.117 -0.445 0.000 1.078 310 I CA 1.600 62.702 61.300 -0.330 0.000 1.365 310 I CB -0.572 37.190 38.000 -0.396 0.000 1.049 310 I HN 0.401 nan 8.210 nan 0.000 0.439 311 H N 1.724 120.713 119.070 -0.135 0.000 2.503 311 H HA 0.338 4.893 4.556 -0.001 0.000 0.296 311 H C 0.542 175.817 175.328 -0.087 0.000 1.097 311 H CA -0.248 55.725 56.048 -0.126 0.000 1.055 311 H CB -0.160 29.564 29.762 -0.065 0.000 1.580 311 H HN 0.604 nan 8.280 nan 0.000 0.546 312 Q N 0.959 120.753 119.800 -0.011 0.000 2.382 312 Q HA 0.190 4.529 4.340 -0.001 0.000 0.229 312 Q C -0.137 175.861 176.000 -0.004 0.000 1.006 312 Q CA -0.154 55.646 55.803 -0.005 0.000 0.916 312 Q CB 1.176 29.899 28.738 -0.025 0.000 1.235 312 Q HN 0.282 nan 8.270 nan 0.000 0.512 313 R N 0.734 121.240 120.500 0.010 0.000 2.769 313 R HA 0.877 5.216 4.340 -0.001 0.000 0.117 313 R C -1.192 175.125 176.300 0.027 0.000 1.152 313 R CA 0.071 56.183 56.100 0.020 0.000 0.887 313 R CB 0.299 30.609 30.300 0.017 0.000 1.099 313 R HN 0.776 nan 8.270 nan 0.000 0.398 314 A N -0.525 122.318 122.820 0.038 0.000 2.539 314 A HA 0.306 4.625 4.320 -0.001 0.000 0.302 314 A C -2.995 174.634 177.584 0.076 0.000 0.844 314 A CA -1.133 50.936 52.037 0.053 0.000 0.630 314 A CB -0.326 18.705 19.000 0.052 0.000 1.214 314 A HN 0.287 nan 8.150 nan 0.000 0.363 315 P HA 0.508 nan 4.420 nan 0.000 0.280 315 P C -0.717 176.656 177.300 0.122 0.000 1.244 315 P CA -0.221 62.948 63.100 0.116 0.000 0.784 315 P CB 1.264 33.034 31.700 0.118 0.000 0.913 316 V N 4.216 124.228 119.914 0.163 0.000 2.531 316 V HA 0.467 4.587 4.120 -0.001 0.000 0.301 316 V C -0.100 176.088 176.094 0.156 0.000 1.034 316 V CA -0.568 61.838 62.300 0.177 0.000 0.865 316 V CB 1.465 33.437 31.823 0.249 0.000 0.995 316 V HN 0.302 nan 8.190 nan 0.000 0.424 317 I N 6.208 126.844 120.570 0.110 0.000 2.530 317 I HA 0.884 5.053 4.170 -0.001 0.000 0.297 317 I C -0.516 175.668 176.117 0.112 0.000 1.011 317 I CA -0.415 60.908 61.300 0.038 0.000 1.107 317 I CB 1.872 39.877 38.000 0.009 0.000 1.285 317 I HN 0.752 nan 8.210 nan 0.000 0.436 318 L N 3.203 124.503 121.223 0.127 0.000 3.002 318 L HA 1.044 5.383 4.340 -0.001 0.000 0.267 318 L C -0.570 176.383 176.870 0.139 0.000 0.997 318 L CA -0.195 54.725 54.840 0.134 0.000 0.961 318 L CB 1.386 43.533 42.059 0.146 0.000 1.502 318 L HN 1.003 nan 8.230 nan 0.000 0.408 319 G N -0.238 108.623 108.800 0.102 0.000 2.350 319 G HA2 0.485 4.444 3.960 -0.001 0.000 0.282 319 G HA3 0.485 4.444 3.960 -0.001 0.000 0.282 319 G C -0.940 174.005 174.900 0.074 0.000 1.314 319 G CA -0.238 44.919 45.100 0.095 0.000 0.915 319 G HN 1.681 nan 8.290 nan 0.000 0.499 320 S N 0.951 116.694 115.700 0.072 0.000 2.553 320 S HA 0.232 4.701 4.470 -0.001 0.000 0.293 320 S C -1.380 173.260 174.600 0.067 0.000 1.296 320 S CA 0.580 58.817 58.200 0.061 0.000 1.046 320 S CB 0.962 64.199 63.200 0.061 0.000 0.810 320 S HN 0.475 nan 8.310 nan 0.000 0.505 321 P HA -0.098 nan 4.420 nan 0.000 0.202 321 P C 1.005 178.348 177.300 0.071 0.000 1.149 321 P CA 1.251 64.382 63.100 0.051 0.000 0.931 321 P CB -0.173 31.549 31.700 0.037 0.000 0.762 322 D N -0.507 119.936 120.400 0.072 0.000 3.523 322 D HA -0.274 4.366 4.640 -0.001 0.000 0.258 322 D C 1.601 177.977 176.300 0.127 0.000 1.189 322 D CA 2.027 56.083 54.000 0.092 0.000 0.935 322 D CB -1.299 39.561 40.800 0.100 0.000 1.003 322 D HN 0.286 nan 8.370 nan 0.000 0.545 323 D N -0.253 120.244 120.400 0.162 0.000 2.104 323 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 323 D C 2.316 178.704 176.300 0.147 0.000 0.994 323 D CA 0.987 55.120 54.000 0.223 0.000 0.830 323 D CB -0.391 40.577 40.800 0.279 0.000 0.959 323 D HN 0.117 nan 8.370 nan 0.000 0.452 324 V N 1.786 121.763 119.914 0.105 0.000 2.232 324 V HA -0.292 3.828 4.120 -0.001 0.000 0.241 324 V C 2.798 178.949 176.094 0.095 0.000 1.036 324 V CA 1.662 64.017 62.300 0.091 0.000 0.993 324 V CB -0.896 30.972 31.823 0.075 0.000 0.639 324 V HN 0.156 nan 8.190 nan 0.000 0.459 325 L N -0.238 121.021 121.223 0.060 0.000 2.171 325 L HA -0.313 4.027 4.340 -0.001 0.000 0.216 325 L C 2.459 179.349 176.870 0.033 0.000 1.084 325 L CA 2.112 56.968 54.840 0.027 0.000 0.771 325 L CB -0.736 41.340 42.059 0.028 0.000 0.890 325 L HN 0.482 nan 8.230 nan 0.000 0.437 326 E N -0.159 120.094 120.200 0.088 0.000 2.007 326 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 326 E C 2.027 178.703 176.600 0.127 0.000 0.999 326 E CA 1.581 58.059 56.400 0.129 0.000 0.811 326 E CB -0.180 29.650 29.700 0.218 0.000 0.762 326 E HN 0.356 nan 8.360 nan 0.000 0.450 327 F N 1.698 121.593 119.950 -0.091 0.000 2.011 327 F HA -0.275 4.252 4.527 -0.001 0.000 0.296 327 F C 2.039 177.786 175.800 -0.088 0.000 1.144 327 F CA 1.778 59.624 58.000 -0.257 0.000 1.185 327 F CB -0.947 37.701 39.000 -0.586 0.000 0.961 327 F HN 0.052 nan 8.300 nan 0.000 0.485 328 L N 0.397 121.369 121.223 -0.419 0.000 2.119 328 L HA -0.415 3.924 4.340 -0.001 0.000 0.226 328 L C 2.764 179.464 176.870 -0.284 0.000 1.093 328 L CA 2.231 56.805 54.840 -0.444 0.000 0.806 328 L CB -1.001 40.950 42.059 -0.179 0.000 0.902 328 L HN 0.320 nan 8.230 nan 0.000 0.444 329 K N 0.116 120.425 120.400 -0.150 0.000 1.987 329 K HA -0.221 4.098 4.320 -0.001 0.000 0.216 329 K C 1.992 178.534 176.600 -0.097 0.000 1.051 329 K CA 2.212 58.453 56.287 -0.077 0.000 0.942 329 K CB -0.362 32.125 32.500 -0.021 0.000 0.722 329 K HN 0.131 nan 8.250 nan 0.000 0.444 330 V N 0.917 120.753 119.914 -0.129 0.000 2.370 330 V HA -0.284 3.836 4.120 -0.001 0.000 0.252 330 V C 2.166 178.109 176.094 -0.252 0.000 1.068 330 V CA 2.124 64.326 62.300 -0.163 0.000 1.061 330 V CB -0.652 31.079 31.823 -0.155 0.000 0.656 330 V HN 0.386 nan 8.190 nan 0.000 0.455 331 Y N 0.953 120.949 120.300 -0.506 0.000 2.228 331 Y HA -0.281 4.268 4.550 -0.001 0.000 0.285 331 Y C 2.432 178.223 175.900 -0.182 0.000 1.178 331 Y CA 2.269 60.108 58.100 -0.435 0.000 1.202 331 Y CB 0.007 38.115 38.460 -0.586 0.000 0.974 331 Y HN 0.436 nan 8.280 nan 0.000 0.527 332 E N -0.586 119.622 120.200 0.014 0.000 2.190 332 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 332 E C 1.894 178.523 176.600 0.047 0.000 0.978 332 E CA 0.353 56.779 56.400 0.044 0.000 0.839 332 E CB -0.117 29.605 29.700 0.038 0.000 0.787 332 E HN 0.282 nan 8.360 nan 0.000 0.473 333 K N 0.922 121.372 120.400 0.084 0.000 2.520 333 K HA -0.141 4.179 4.320 -0.001 0.000 0.197 333 K C -0.080 176.695 176.600 0.292 0.000 1.043 333 K CA 0.944 57.336 56.287 0.174 0.000 0.944 333 K CB 0.052 32.681 32.500 0.216 0.000 0.770 333 K HN 0.137 nan 8.250 nan 0.000 0.480 334 H N -1.057 117.942 119.070 -0.118 0.000 2.624 334 H HA 0.329 4.885 4.556 -0.001 0.000 0.233 334 H C -1.245 173.977 175.328 -0.178 0.000 1.376 334 H CA -0.482 55.478 56.048 -0.146 0.000 1.137 334 H CB 0.899 30.549 29.762 -0.187 0.000 1.867 334 H HN -0.105 nan 8.280 nan 0.000 0.547 335 S N 0.392 116.081 115.700 -0.018 0.000 2.548 335 S HA 0.961 5.430 4.470 -0.001 0.000 0.286 335 S C -0.660 173.931 174.600 -0.014 0.000 1.098 335 S CA -0.047 58.142 58.200 -0.018 0.000 0.930 335 S CB 1.944 65.159 63.200 0.026 0.000 1.070 335 S HN 0.597 nan 8.310 nan 0.000 0.480 336 A N 0.000 122.815 122.820 -0.008 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.001 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 -0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486