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 1bp5_1_D DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE APTD 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.010 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 T N 1.218 115.765 114.554 -0.011 0.000 2.792 5 T HA 0.365 4.716 4.350 0.002 0.000 0.280 5 T C -0.449 174.249 174.700 -0.002 0.000 0.990 5 T CA -0.355 61.733 62.100 -0.021 0.000 0.960 5 T CB 2.367 71.218 68.868 -0.028 0.000 0.939 5 T HN -0.190 nan 8.240 nan 0.000 0.439 6 V N 4.771 124.691 119.914 0.011 0.000 2.407 6 V HA 0.367 4.488 4.120 0.002 0.000 0.278 6 V C 0.397 176.530 176.094 0.066 0.000 1.037 6 V CA -0.715 61.618 62.300 0.056 0.000 0.900 6 V CB 1.111 33.010 31.823 0.126 0.000 0.983 6 V HN 0.709 nan 8.190 nan 0.000 0.459 7 R N 4.886 125.411 120.500 0.042 0.000 2.230 7 R HA 0.194 4.535 4.340 0.002 0.000 0.337 7 R C -0.551 175.776 176.300 0.046 0.000 1.063 7 R CA -0.310 55.812 56.100 0.037 0.000 0.935 7 R CB 0.754 31.051 30.300 -0.005 0.000 1.121 7 R HN 0.690 nan 8.270 nan 0.000 0.486 8 W N 4.622 125.914 121.300 -0.013 0.000 2.287 8 W HA 0.162 4.823 4.660 0.002 0.000 0.313 8 W C -0.457 176.068 176.519 0.009 0.000 1.267 8 W CA -0.840 56.517 57.345 0.020 0.000 1.201 8 W CB 1.316 30.811 29.460 0.059 0.000 1.196 8 W HN 0.440 nan 8.180 nan 0.000 0.536 9 c N 6.568 125.010 118.600 -0.263 0.000 2.285 9 c HA 0.723 5.294 4.570 0.002 0.000 0.335 9 c C 0.438 174.561 174.090 0.054 0.000 1.267 9 c CA -0.284 55.997 56.329 -0.080 0.000 1.762 9 c CB -0.882 41.548 42.510 -0.133 0.000 2.365 9 c HN 0.618 nan 8.230 nan 0.000 0.527 10 A N 4.165 127.049 122.820 0.107 0.000 2.295 10 A HA 0.605 4.926 4.320 0.002 0.000 0.318 10 A C 0.639 178.232 177.584 0.015 0.000 1.134 10 A CA -0.092 52.011 52.037 0.110 0.000 0.827 10 A CB 0.923 19.983 19.000 0.101 0.000 1.136 10 A HN 1.667 nan 8.150 nan 0.000 0.493 11 V N -0.588 119.309 119.914 -0.029 0.000 3.578 11 V HA 0.415 4.536 4.120 0.002 0.000 0.290 11 V C 0.341 176.361 176.094 -0.124 0.000 1.376 11 V CA 0.810 63.026 62.300 -0.140 0.000 1.083 11 V CB -1.448 30.143 31.823 -0.386 0.000 0.911 11 V HN 1.245 nan 8.190 nan 0.000 0.433 12 S N -1.622 114.036 115.700 -0.070 0.000 2.625 12 S HA 0.471 4.942 4.470 0.002 0.000 0.271 12 S C 0.229 174.783 174.600 -0.077 0.000 1.161 12 S CA -0.255 57.895 58.200 -0.084 0.000 0.820 12 S CB 1.683 64.839 63.200 -0.073 0.000 1.137 12 S HN 0.169 nan 8.310 nan 0.000 0.470 13 E N 0.156 120.273 120.200 -0.139 0.000 2.152 13 E HA -0.113 4.238 4.350 0.002 0.000 0.192 13 E C 1.372 177.926 176.600 -0.078 0.000 0.983 13 E CA 1.226 57.551 56.400 -0.126 0.000 0.818 13 E CB -0.350 29.252 29.700 -0.163 0.000 0.758 13 E HN 0.733 nan 8.360 nan 0.000 0.467 14 H N 0.702 119.751 119.070 -0.035 0.000 2.353 14 H HA -0.071 4.486 4.556 0.002 0.000 0.300 14 H C 2.064 177.342 175.328 -0.082 0.000 1.090 14 H CA 0.963 56.981 56.048 -0.051 0.000 1.327 14 H CB 0.187 29.964 29.762 0.025 0.000 1.383 14 H HN 0.151 nan 8.280 nan 0.000 0.508 15 E N 0.499 120.752 120.200 0.087 0.000 2.077 15 E HA -0.157 4.194 4.350 0.002 0.000 0.193 15 E C 2.512 179.128 176.600 0.027 0.000 0.989 15 E CA 0.649 57.081 56.400 0.052 0.000 0.800 15 E CB -0.063 29.677 29.700 0.066 0.000 0.746 15 E HN 0.472 nan 8.360 nan 0.000 0.452 16 A N 0.934 123.760 122.820 0.009 0.000 1.902 16 A HA -0.172 4.149 4.320 0.002 0.000 0.217 16 A C 2.375 179.940 177.584 -0.032 0.000 1.181 16 A CA 1.894 53.933 52.037 0.003 0.000 0.623 16 A CB -0.794 18.198 19.000 -0.013 0.000 0.818 16 A HN 0.177 nan 8.150 nan 0.000 0.443 17 T N -0.436 114.059 114.554 -0.098 0.000 2.777 17 T HA -0.126 4.225 4.350 0.002 0.000 0.266 17 T C 1.971 176.577 174.700 -0.156 0.000 1.040 17 T CA 1.636 63.621 62.100 -0.192 0.000 1.141 17 T CB -0.163 68.446 68.868 -0.430 0.000 0.868 17 T HN 0.631 nan 8.240 nan 0.000 0.444 18 K N 0.319 120.648 120.400 -0.119 0.000 2.057 18 K HA -0.112 4.209 4.320 0.002 0.000 0.207 18 K C 2.641 179.324 176.600 0.138 0.000 1.049 18 K CA 1.298 57.617 56.287 0.054 0.000 0.931 18 K CB -0.566 31.966 32.500 0.053 0.000 0.714 18 K HN 0.362 nan 8.250 nan 0.000 0.440 19 c N 1.409 120.064 118.600 0.092 0.000 2.425 19 c HA -0.074 4.497 4.570 0.002 0.000 0.277 19 c C 2.534 176.658 174.090 0.056 0.000 1.280 19 c CA 1.186 57.597 56.329 0.138 0.000 1.744 19 c CB -0.735 41.843 42.510 0.113 0.000 1.989 19 c HN 0.563 nan 8.230 nan 0.000 0.491 20 Q N -0.275 119.526 119.800 0.002 0.000 2.123 20 Q HA -0.135 4.206 4.340 0.002 0.000 0.199 20 Q C 2.509 178.458 176.000 -0.085 0.000 0.966 20 Q CA 1.743 57.515 55.803 -0.050 0.000 0.845 20 Q CB -0.278 28.432 28.738 -0.046 0.000 0.907 20 Q HN 0.703 nan 8.270 nan 0.000 0.439 21 S N -0.096 115.578 115.700 -0.043 0.000 2.406 21 S HA -0.113 4.359 4.470 0.002 0.000 0.228 21 S C 1.529 175.877 174.600 -0.420 0.000 1.020 21 S CA 0.554 58.706 58.200 -0.081 0.000 0.965 21 S CB -0.188 63.088 63.200 0.127 0.000 0.798 21 S HN 0.443 nan 8.310 nan 0.000 0.488 22 F N 3.126 122.763 119.950 -0.521 0.000 2.146 22 F HA 0.109 4.637 4.527 0.002 0.000 0.298 22 F C 2.245 177.786 175.800 -0.432 0.000 1.096 22 F CA 1.555 59.173 58.000 -0.637 0.000 1.275 22 F CB -1.021 37.934 39.000 -0.074 0.000 1.008 22 F HN 0.177 nan 8.300 nan 0.000 0.480 23 R N 0.350 120.659 120.500 -0.318 0.000 2.070 23 R HA -0.167 4.174 4.340 0.002 0.000 0.233 23 R C 1.864 177.996 176.300 -0.281 0.000 1.137 23 R CA 2.174 58.057 56.100 -0.361 0.000 0.945 23 R CB -0.612 29.543 30.300 -0.242 0.000 0.845 23 R HN 0.174 nan 8.270 nan 0.000 0.430 24 D N -0.585 119.654 120.400 -0.269 0.000 2.178 24 D HA -0.126 4.515 4.640 0.002 0.000 0.201 24 D C 1.747 177.833 176.300 -0.356 0.000 0.980 24 D CA 1.330 55.158 54.000 -0.286 0.000 0.842 24 D CB -0.277 40.343 40.800 -0.300 0.000 0.948 24 D HN 0.483 nan 8.370 nan 0.000 0.472 25 H N -0.875 117.936 119.070 -0.432 0.000 2.436 25 H HA 0.103 4.660 4.556 0.002 0.000 0.294 25 H C 1.975 177.214 175.328 -0.149 0.000 1.048 25 H CA 0.631 56.412 56.048 -0.444 0.000 1.353 25 H CB 0.220 29.329 29.762 -1.089 0.000 1.414 25 H HN -0.027 nan 8.280 nan 0.000 0.536 26 M N 0.371 119.948 119.600 -0.039 0.000 2.099 26 M HA -0.145 4.336 4.480 0.002 0.000 0.262 26 M C 2.010 178.302 176.300 -0.013 0.000 1.067 26 M CA 1.243 56.594 55.300 0.085 0.000 1.124 26 M CB -0.416 32.160 32.600 -0.040 0.000 1.353 26 M HN 0.118 nan 8.290 nan 0.000 0.410 27 K N 0.835 121.186 120.400 -0.082 0.000 2.015 27 K HA -0.136 4.185 4.320 0.002 0.000 0.216 27 K C 1.937 178.503 176.600 -0.055 0.000 1.052 27 K CA 2.091 58.329 56.287 -0.082 0.000 0.937 27 K CB -0.941 31.493 32.500 -0.110 0.000 0.719 27 K HN 0.482 nan 8.250 nan 0.000 0.446 28 S N 0.407 116.075 115.700 -0.053 0.000 2.507 28 S HA -0.069 4.402 4.470 0.002 0.000 0.235 28 S C 1.824 176.431 174.600 0.012 0.000 0.988 28 S CA 1.064 59.250 58.200 -0.023 0.000 0.944 28 S CB -0.343 62.834 63.200 -0.039 0.000 0.762 28 S HN 0.197 nan 8.310 nan 0.000 0.526 29 V N -3.020 116.894 119.914 -0.001 0.000 3.502 29 V HA 0.512 4.633 4.120 0.002 0.000 0.288 29 V C 0.139 176.135 176.094 -0.164 0.000 1.461 29 V CA -0.556 61.689 62.300 -0.092 0.000 1.029 29 V CB -0.245 31.427 31.823 -0.253 0.000 0.843 29 V HN 0.265 nan 8.190 nan 0.000 0.438 30 I N 3.876 124.384 120.570 -0.103 0.000 2.392 30 I HA 0.526 4.697 4.170 0.002 0.000 0.295 30 I C -2.081 174.023 176.117 -0.021 0.000 0.985 30 I CA -2.332 58.932 61.300 -0.061 0.000 1.221 30 I CB 1.493 39.463 38.000 -0.050 0.000 1.366 30 I HN 0.183 nan 8.210 nan 0.000 0.467 31 P HA 0.156 nan 4.420 nan 0.000 0.272 31 P C 0.571 177.869 177.300 -0.004 0.000 1.230 31 P CA -0.235 62.868 63.100 0.004 0.000 0.788 31 P CB 0.755 32.465 31.700 0.016 0.000 0.949 32 S N -0.159 115.538 115.700 -0.005 0.000 2.440 32 S HA -0.197 4.275 4.470 0.002 0.000 0.240 32 S C 0.910 175.507 174.600 -0.005 0.000 1.014 32 S CA 1.574 59.769 58.200 -0.009 0.000 0.980 32 S CB -0.725 62.470 63.200 -0.008 0.000 0.775 32 S HN 0.665 nan 8.310 nan 0.000 0.499 33 D N 0.867 121.268 120.400 0.001 0.000 2.943 33 D HA 0.464 5.105 4.640 0.002 0.000 0.249 33 D C 0.187 176.492 176.300 0.007 0.000 1.231 33 D CA -0.055 53.948 54.000 0.005 0.000 0.979 33 D CB -0.384 40.422 40.800 0.010 0.000 1.053 33 D HN 0.303 nan 8.370 nan 0.000 0.504 34 G N 0.988 109.788 108.800 0.000 0.000 2.727 34 G HA2 0.519 4.480 3.960 0.002 0.000 0.289 34 G HA3 0.519 4.480 3.960 0.002 0.000 0.289 34 G C -3.008 171.887 174.900 -0.009 0.000 1.418 34 G CA -1.212 43.889 45.100 0.000 0.000 0.818 34 G HN 0.026 nan 8.290 nan 0.000 0.486 35 P HA 0.422 nan 4.420 nan 0.000 0.288 35 P C -0.653 176.619 177.300 -0.048 0.000 1.267 35 P CA -0.183 62.905 63.100 -0.020 0.000 0.815 35 P CB 1.838 33.531 31.700 -0.013 0.000 0.989 36 S N 0.931 116.594 115.700 -0.061 0.000 2.607 36 S HA 0.574 5.045 4.470 0.002 0.000 0.303 36 S C -0.073 174.442 174.600 -0.142 0.000 1.086 36 S CA -0.739 57.398 58.200 -0.105 0.000 0.995 36 S CB 1.432 64.583 63.200 -0.082 0.000 1.084 36 S HN 0.256 nan 8.310 nan 0.000 0.507 37 V N 0.887 120.662 119.914 -0.232 0.000 2.630 37 V HA 0.873 4.994 4.120 0.002 0.000 0.305 37 V C -0.012 175.992 176.094 -0.151 0.000 1.046 37 V CA -0.742 61.397 62.300 -0.269 0.000 0.934 37 V CB 1.268 32.731 31.823 -0.599 0.000 1.003 37 V HN 1.041 nan 8.190 nan 0.000 0.451 38 A N 2.385 125.166 122.820 -0.064 0.000 2.393 38 A HA 0.673 4.994 4.320 0.002 0.000 0.306 38 A C -0.766 176.830 177.584 0.020 0.000 1.050 38 A CA -0.377 51.641 52.037 -0.031 0.000 0.724 38 A CB 1.346 20.336 19.000 -0.017 0.000 1.248 38 A HN 0.850 nan 8.150 nan 0.000 0.424 39 c N 2.805 121.410 118.600 0.009 0.000 2.239 39 c HA 0.598 5.169 4.570 0.002 0.000 0.323 39 c C 0.148 174.257 174.090 0.032 0.000 1.205 39 c CA -0.581 55.775 56.329 0.045 0.000 1.584 39 c CB -0.453 42.071 42.510 0.024 0.000 2.201 39 c HN 0.581 nan 8.230 nan 0.000 0.475 40 V N 4.079 124.020 119.914 0.045 0.000 2.459 40 V HA 0.504 4.625 4.120 0.002 0.000 0.295 40 V C -0.008 176.098 176.094 0.019 0.000 1.029 40 V CA -0.615 61.694 62.300 0.016 0.000 0.874 40 V CB 1.648 33.470 31.823 -0.001 0.000 0.985 40 V HN 0.754 nan 8.190 nan 0.000 0.438 41 K N 4.141 124.542 120.400 0.002 0.000 2.244 41 K HA 0.572 4.893 4.320 0.002 0.000 0.260 41 K C -0.933 175.653 176.600 -0.022 0.000 0.951 41 K CA -0.751 55.532 56.287 -0.006 0.000 0.826 41 K CB 1.241 33.732 32.500 -0.014 0.000 1.108 41 K HN 0.521 nan 8.250 nan 0.000 0.433 42 K N 1.344 121.725 120.400 -0.031 0.000 2.346 42 K HA 0.417 4.738 4.320 0.002 0.000 0.238 42 K C 0.293 176.858 176.600 -0.059 0.000 1.039 42 K CA -0.603 55.660 56.287 -0.040 0.000 0.861 42 K CB 1.617 34.095 32.500 -0.037 0.000 1.278 42 K HN 0.625 nan 8.250 nan 0.000 0.460 43 A N 0.111 122.896 122.820 -0.058 0.000 2.169 43 A HA 0.049 4.370 4.320 0.002 0.000 0.212 43 A C 0.418 177.940 177.584 -0.105 0.000 1.153 43 A CA 1.315 53.310 52.037 -0.070 0.000 0.756 43 A CB -0.227 18.744 19.000 -0.048 0.000 0.813 43 A HN 0.690 nan 8.150 nan 0.000 0.471 44 S N -4.137 111.492 115.700 -0.118 0.000 2.643 44 S HA 0.413 4.884 4.470 0.002 0.000 0.266 44 S C 0.230 174.756 174.600 -0.124 0.000 1.130 44 S CA -0.374 57.713 58.200 -0.188 0.000 0.817 44 S CB -0.227 62.922 63.200 -0.083 0.000 1.107 44 S HN 0.052 nan 8.310 nan 0.000 0.471 45 Y N 0.895 121.209 120.300 0.024 0.000 2.128 45 Y HA -0.009 4.542 4.550 0.002 0.000 0.284 45 Y C 2.384 178.286 175.900 0.004 0.000 1.154 45 Y CA 1.806 59.918 58.100 0.019 0.000 1.149 45 Y CB -0.881 37.604 38.460 0.041 0.000 0.976 45 Y HN 0.515 nan 8.280 nan 0.000 0.505 46 L N -0.423 120.904 121.223 0.173 0.000 2.012 46 L HA -0.258 4.083 4.340 0.002 0.000 0.210 46 L C 2.089 178.985 176.870 0.043 0.000 1.073 46 L CA 1.578 56.471 54.840 0.089 0.000 0.748 46 L CB -0.597 41.505 42.059 0.071 0.000 0.891 46 L HN 0.226 nan 8.230 nan 0.000 0.431 47 D N -0.548 119.868 120.400 0.026 0.000 2.144 47 D HA -0.171 4.470 4.640 0.002 0.000 0.199 47 D C 2.253 178.550 176.300 -0.006 0.000 0.984 47 D CA 1.310 55.310 54.000 0.000 0.000 0.834 47 D CB -0.101 40.689 40.800 -0.015 0.000 0.955 47 D HN 0.398 nan 8.370 nan 0.000 0.465 48 c N 0.357 118.960 118.600 0.006 0.000 2.466 48 c HA -0.016 4.555 4.570 0.002 0.000 0.278 48 c C 2.855 176.931 174.090 -0.023 0.000 1.288 48 c CA -0.174 56.148 56.329 -0.012 0.000 1.722 48 c CB -0.839 41.674 42.510 0.006 0.000 2.017 48 c HN 0.314 nan 8.230 nan 0.000 0.488 49 I N 0.702 121.274 120.570 0.002 0.000 2.099 49 I HA -0.257 3.914 4.170 0.002 0.000 0.239 49 I C 2.732 178.831 176.117 -0.030 0.000 1.066 49 I CA 1.694 62.984 61.300 -0.016 0.000 1.324 49 I CB -0.490 37.512 38.000 0.004 0.000 1.037 49 I HN 0.322 nan 8.210 nan 0.000 0.401 50 R N 0.680 121.167 120.500 -0.021 0.000 2.105 50 R HA -0.163 4.178 4.340 0.002 0.000 0.239 50 R C 2.350 178.630 176.300 -0.033 0.000 1.135 50 R CA 1.485 57.568 56.100 -0.028 0.000 0.967 50 R CB -0.552 29.736 30.300 -0.020 0.000 0.861 50 R HN 0.409 nan 8.270 nan 0.000 0.442 51 A N 1.067 123.867 122.820 -0.034 0.000 1.969 51 A HA -0.075 4.246 4.320 0.002 0.000 0.218 51 A C 2.104 179.658 177.584 -0.049 0.000 1.169 51 A CA 0.965 52.978 52.037 -0.039 0.000 0.635 51 A CB -0.328 18.649 19.000 -0.039 0.000 0.810 51 A HN 0.164 nan 8.150 nan 0.000 0.445 52 I N -0.506 120.028 120.570 -0.060 0.000 2.233 52 I HA -0.215 3.957 4.170 0.002 0.000 0.243 52 I C 3.012 179.094 176.117 -0.057 0.000 1.093 52 I CA 0.946 62.203 61.300 -0.073 0.000 1.380 52 I CB -0.563 37.381 38.000 -0.094 0.000 1.067 52 I HN 0.358 nan 8.210 nan 0.000 0.413 53 A N 1.218 124.007 122.820 -0.052 0.000 1.851 53 A HA -0.196 4.125 4.320 0.002 0.000 0.216 53 A C 2.335 179.895 177.584 -0.041 0.000 1.195 53 A CA 1.979 53.987 52.037 -0.048 0.000 0.622 53 A CB -0.961 18.010 19.000 -0.050 0.000 0.831 53 A HN 0.433 nan 8.150 nan 0.000 0.444 54 A N -0.927 121.870 122.820 -0.038 0.000 2.263 54 A HA 0.134 4.456 4.320 0.002 0.000 0.205 54 A C 0.934 178.499 177.584 -0.031 0.000 1.226 54 A CA 1.044 53.062 52.037 -0.032 0.000 0.810 54 A CB -1.081 17.902 19.000 -0.029 0.000 0.784 54 A HN 0.910 nan 8.150 nan 0.000 0.486 55 N N -1.121 117.559 118.700 -0.035 0.000 2.727 55 N HA -0.205 4.536 4.740 0.002 0.000 0.249 55 N C 0.270 175.761 175.510 -0.031 0.000 1.048 55 N CA 1.443 54.474 53.050 -0.032 0.000 0.714 55 N CB -1.334 37.138 38.487 -0.026 0.000 0.959 55 N HN 0.709 nan 8.380 nan 0.000 0.544 56 E N -1.363 118.816 120.200 -0.035 0.000 2.413 56 E HA 0.454 4.805 4.350 0.002 0.000 0.203 56 E C 0.318 176.896 176.600 -0.037 0.000 0.957 56 E CA 0.681 57.062 56.400 -0.032 0.000 0.950 56 E CB 0.475 30.157 29.700 -0.030 0.000 0.957 56 E HN 0.520 nan 8.360 nan 0.000 0.497 57 A N -0.385 122.405 122.820 -0.051 0.000 2.552 57 A HA 0.470 4.791 4.320 0.002 0.000 0.288 57 A C -0.772 176.760 177.584 -0.087 0.000 1.193 57 A CA -0.622 51.374 52.037 -0.068 0.000 0.713 57 A CB 1.080 20.027 19.000 -0.089 0.000 1.305 57 A HN -0.019 nan 8.150 nan 0.000 0.424 58 D N -0.966 119.361 120.400 -0.121 0.000 2.602 58 D HA 0.443 5.084 4.640 0.002 0.000 0.284 58 D C 0.491 176.655 176.300 -0.226 0.000 1.065 58 D CA 1.374 55.297 54.000 -0.128 0.000 0.923 58 D CB 0.948 41.708 40.800 -0.066 0.000 1.373 58 D HN 0.814 nan 8.370 nan 0.000 0.492 59 A N 0.313 122.869 122.820 -0.440 0.000 2.566 59 A HA 0.718 5.039 4.320 0.002 0.000 0.292 59 A C -1.518 175.387 177.584 -1.131 0.000 1.112 59 A CA -0.647 50.960 52.037 -0.715 0.000 0.707 59 A CB 2.460 20.965 19.000 -0.825 0.000 1.302 59 A HN -0.040 nan 8.150 nan 0.000 0.409 60 V N 0.275 119.684 119.914 -0.841 0.000 3.023 60 V HA 0.590 4.711 4.120 0.002 0.000 0.294 60 V C -0.913 175.081 176.094 -0.166 0.000 1.324 60 V CA -0.227 61.754 62.300 -0.532 0.000 0.979 60 V CB 2.431 34.114 31.823 -0.234 0.000 1.093 60 V HN 1.158 nan 8.190 nan 0.000 0.434 61 T N 7.421 122.022 114.554 0.079 0.000 2.806 61 T HA 0.751 5.102 4.350 0.002 0.000 0.290 61 T C -0.425 174.092 174.700 -0.306 0.000 0.966 61 T CA -0.214 61.865 62.100 -0.034 0.000 1.060 61 T CB 0.867 69.806 68.868 0.119 0.000 0.927 61 T HN 0.548 nan 8.240 nan 0.000 0.485 62 L N 1.739 122.753 121.223 -0.348 0.000 2.350 62 L HA 0.553 4.894 4.340 0.002 0.000 0.260 62 L C -0.271 176.517 176.870 -0.136 0.000 1.015 62 L CA -1.388 53.285 54.840 -0.279 0.000 0.821 62 L CB 1.819 43.778 42.059 -0.167 0.000 1.370 62 L HN 0.454 nan 8.230 nan 0.000 0.416 63 D N 0.274 120.644 120.400 -0.049 0.000 2.344 63 D HA 0.233 4.874 4.640 0.002 0.000 0.244 63 D C 0.791 177.091 176.300 0.001 0.000 1.134 63 D CA 0.221 54.262 54.000 0.067 0.000 0.930 63 D CB 1.877 42.712 40.800 0.058 0.000 1.175 63 D HN 0.675 nan 8.370 nan 0.000 0.437 64 A N 2.140 124.936 122.820 -0.039 0.000 1.896 64 A HA -0.221 4.100 4.320 0.002 0.000 0.220 64 A C 2.088 179.690 177.584 0.030 0.000 1.206 64 A CA 2.616 54.567 52.037 -0.144 0.000 0.647 64 A CB -1.291 17.426 19.000 -0.471 0.000 0.828 64 A HN 0.680 nan 8.150 nan 0.000 0.455 65 G N -0.636 108.271 108.800 0.178 0.000 2.469 65 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 65 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 65 G C 1.518 176.557 174.900 0.232 0.000 1.150 65 G CA 1.179 46.460 45.100 0.301 0.000 0.763 65 G HN 0.472 nan 8.290 nan 0.000 0.561 66 L N 0.162 121.450 121.223 0.109 0.000 2.376 66 L HA 0.025 4.366 4.340 0.002 0.000 0.219 66 L C 2.836 179.757 176.870 0.084 0.000 1.133 66 L CA -0.095 54.784 54.840 0.065 0.000 0.816 66 L CB -0.015 42.006 42.059 -0.064 0.000 0.933 66 L HN 0.091 nan 8.230 nan 0.000 0.449 67 V N -1.051 118.924 119.914 0.102 0.000 2.427 67 V HA -0.313 3.808 4.120 0.002 0.000 0.248 67 V C 2.182 178.405 176.094 0.214 0.000 1.051 67 V CA 1.636 64.006 62.300 0.116 0.000 1.048 67 V CB -0.537 31.346 31.823 0.100 0.000 0.666 67 V HN 0.422 nan 8.190 nan 0.000 0.456 68 Y N 1.478 121.868 120.300 0.149 0.000 2.114 68 Y HA -0.238 4.313 4.550 0.002 0.000 0.284 68 Y C 2.441 178.485 175.900 0.239 0.000 1.143 68 Y CA 1.816 60.034 58.100 0.197 0.000 1.135 68 Y CB -0.611 37.976 38.460 0.211 0.000 0.980 68 Y HN 0.333 nan 8.280 nan 0.000 0.499 69 D N 0.046 120.501 120.400 0.091 0.000 2.116 69 D HA -0.223 4.418 4.640 0.002 0.000 0.193 69 D C 2.263 178.544 176.300 -0.031 0.000 0.998 69 D CA 1.754 55.743 54.000 -0.017 0.000 0.836 69 D CB -0.612 40.223 40.800 0.059 0.000 0.951 69 D HN 0.463 nan 8.370 nan 0.000 0.449 70 A N 0.191 123.025 122.820 0.023 0.000 2.019 70 A HA -0.215 4.106 4.320 0.002 0.000 0.219 70 A C 2.098 179.679 177.584 -0.004 0.000 1.164 70 A CA 1.294 53.333 52.037 0.005 0.000 0.644 70 A CB -0.880 18.129 19.000 0.015 0.000 0.805 70 A HN 0.394 nan 8.150 nan 0.000 0.449 71 Y N 0.807 121.052 120.300 -0.091 0.000 2.089 71 Y HA -0.003 4.548 4.550 0.002 0.000 0.282 71 Y C 0.687 176.514 175.900 -0.122 0.000 1.139 71 Y CA 0.732 58.778 58.100 -0.090 0.000 1.123 71 Y CB -0.710 37.706 38.460 -0.074 0.000 0.980 71 Y HN 0.187 nan 8.280 nan 0.000 0.493 72 L N 1.651 122.560 121.223 -0.523 0.000 2.605 72 L HA -0.013 4.328 4.340 0.002 0.000 0.296 72 L C 0.807 177.453 176.870 -0.374 0.000 1.255 72 L CA 0.269 54.784 54.840 -0.543 0.000 0.879 72 L CB -0.385 41.488 42.059 -0.309 0.000 1.124 72 L HN 0.381 nan 8.230 nan 0.000 0.507 73 A N 5.164 127.787 122.820 -0.329 0.000 2.332 73 A HA 0.396 4.717 4.320 0.002 0.000 0.258 73 A C -1.088 176.413 177.584 -0.139 0.000 1.087 73 A CA -1.033 50.882 52.037 -0.204 0.000 0.802 73 A CB -0.200 18.701 19.000 -0.164 0.000 1.042 73 A HN 0.742 nan 8.150 nan 0.000 0.489 74 P HA -0.021 nan 4.420 nan 0.000 0.247 74 P C 0.228 177.473 177.300 -0.092 0.000 1.225 74 P CA 0.662 63.710 63.100 -0.087 0.000 0.768 74 P CB -0.096 31.568 31.700 -0.060 0.000 1.020 75 N N 1.064 119.696 118.700 -0.113 0.000 2.182 75 N HA -0.054 4.687 4.740 0.002 0.000 0.186 75 N C 0.212 175.655 175.510 -0.112 0.000 1.036 75 N CA 0.295 53.284 53.050 -0.100 0.000 0.850 75 N CB -0.355 38.079 38.487 -0.089 0.000 1.010 75 N HN -0.047 nan 8.380 nan 0.000 0.432 76 N N 0.762 119.359 118.700 -0.171 0.000 2.725 76 N HA -0.173 4.568 4.740 0.002 0.000 0.251 76 N C -1.133 174.332 175.510 -0.076 0.000 1.031 76 N CA 0.624 53.574 53.050 -0.166 0.000 0.720 76 N CB -1.596 36.813 38.487 -0.131 0.000 0.930 76 N HN 0.333 nan 8.380 nan 0.000 0.543 77 L N 0.154 121.348 121.223 -0.048 0.000 2.357 77 L HA 0.367 4.708 4.340 0.002 0.000 0.273 77 L C 1.033 177.924 176.870 0.036 0.000 1.080 77 L CA -0.523 54.308 54.840 -0.015 0.000 0.803 77 L CB 1.023 43.066 42.059 -0.026 0.000 1.174 77 L HN 0.177 nan 8.230 nan 0.000 0.443 78 K N 2.226 122.635 120.400 0.015 0.000 2.318 78 K HA 0.609 4.930 4.320 0.002 0.000 0.249 78 K C -2.872 173.700 176.600 -0.046 0.000 0.942 78 K CA -2.016 54.283 56.287 0.020 0.000 0.808 78 K CB 2.128 34.642 32.500 0.023 0.000 1.189 78 K HN 0.158 nan 8.250 nan 0.000 0.428 79 P HA -0.056 nan 4.420 nan 0.000 0.271 79 P C 0.412 177.588 177.300 -0.206 0.000 1.216 79 P CA -0.366 62.576 63.100 -0.263 0.000 0.771 79 P CB 1.285 32.579 31.700 -0.678 0.000 0.864 80 V N 1.319 121.165 119.914 -0.114 0.000 3.305 80 V HA 0.264 4.385 4.120 0.002 0.000 0.247 80 V C 0.311 176.431 176.094 0.043 0.000 1.426 80 V CA 0.319 62.601 62.300 -0.031 0.000 1.162 80 V CB 0.535 32.370 31.823 0.020 0.000 0.961 80 V HN 0.211 nan 8.190 nan 0.000 0.449 81 V N 0.643 120.616 119.914 0.100 0.000 3.078 81 V HA 0.963 5.084 4.120 0.002 0.000 0.311 81 V C -0.430 175.811 176.094 0.245 0.000 1.138 81 V CA -0.033 62.403 62.300 0.227 0.000 1.007 81 V CB 1.762 33.772 31.823 0.311 0.000 1.045 81 V HN 0.740 nan 8.190 nan 0.000 0.432 82 A N 1.643 124.677 122.820 0.357 0.000 2.422 82 A HA 0.733 5.054 4.320 0.002 0.000 0.302 82 A C -0.714 177.152 177.584 0.471 0.000 1.041 82 A CA -0.595 51.671 52.037 0.381 0.000 0.708 82 A CB 1.211 20.422 19.000 0.352 0.000 1.257 82 A HN 0.806 nan 8.150 nan 0.000 0.414 83 E N 0.957 121.410 120.200 0.422 0.000 2.360 83 E HA 0.423 4.774 4.350 0.002 0.000 0.269 83 E C -0.779 175.804 176.600 -0.029 0.000 1.022 83 E CA 0.133 56.608 56.400 0.125 0.000 0.887 83 E CB 0.716 30.489 29.700 0.121 0.000 0.990 83 E HN 0.533 nan 8.360 nan 0.000 0.426 84 F N 1.628 121.332 119.950 -0.410 0.000 2.556 84 F HA 0.647 5.175 4.527 0.002 0.000 0.327 84 F C -1.138 174.250 175.800 -0.687 0.000 1.059 84 F CA -0.877 56.945 58.000 -0.297 0.000 0.953 84 F CB 0.667 39.616 39.000 -0.084 0.000 1.227 84 F HN 0.285 nan 8.300 nan 0.000 0.478 85 Y N 0.154 120.576 120.300 0.204 0.000 2.790 85 Y HA 0.744 5.295 4.550 0.002 0.000 0.323 85 Y C 0.923 176.700 175.900 -0.205 0.000 1.230 85 Y CA -0.745 57.350 58.100 -0.008 0.000 1.121 85 Y CB 1.118 39.584 38.460 0.010 0.000 1.328 85 Y HN 1.068 nan 8.280 nan 0.000 0.514 86 G N 0.788 109.402 108.800 -0.310 0.000 2.559 86 G HA2 -0.155 3.806 3.960 0.002 0.000 0.282 86 G HA3 -0.155 3.806 3.960 0.002 0.000 0.282 86 G C -0.150 174.381 174.900 -0.614 0.000 1.177 86 G CA 0.112 45.023 45.100 -0.315 0.000 0.960 86 G HN 1.352 nan 8.290 nan 0.000 0.540 87 S N -0.219 115.324 115.700 -0.261 0.000 2.715 87 S HA 0.764 5.235 4.470 0.002 0.000 0.307 87 S C 0.639 175.235 174.600 -0.007 0.000 1.119 87 S CA 0.207 58.331 58.200 -0.127 0.000 0.937 87 S CB 2.169 65.338 63.200 -0.052 0.000 1.150 87 S HN 0.738 nan 8.310 nan 0.000 0.521 88 K N 0.411 120.851 120.400 0.067 0.000 2.459 88 K HA 0.195 4.516 4.320 0.002 0.000 0.193 88 K C 0.769 177.308 176.600 -0.101 0.000 1.030 88 K CA 0.554 56.837 56.287 -0.006 0.000 1.026 88 K CB -0.393 32.164 32.500 0.095 0.000 0.809 88 K HN 0.583 nan 8.250 nan 0.000 0.504 89 E N 0.756 120.918 120.200 -0.064 0.000 2.230 89 E HA -0.061 4.290 4.350 0.002 0.000 0.192 89 E C 0.002 176.554 176.600 -0.079 0.000 0.987 89 E CA 0.766 57.128 56.400 -0.063 0.000 0.841 89 E CB 0.226 29.904 29.700 -0.036 0.000 0.783 89 E HN 0.131 nan 8.360 nan 0.000 0.481 90 D N -0.284 120.063 120.400 -0.089 0.000 3.118 90 D HA 0.093 4.734 4.640 0.002 0.000 0.286 90 D C -2.744 173.507 176.300 -0.082 0.000 1.255 90 D CA -1.942 52.013 54.000 -0.076 0.000 0.748 90 D CB 0.420 41.194 40.800 -0.043 0.000 1.332 90 D HN -0.143 nan 8.370 nan 0.000 0.575 91 P HA 0.072 nan 4.420 nan 0.000 0.266 91 P C -0.486 176.814 177.300 0.000 0.000 1.195 91 P CA -0.007 62.999 63.100 -0.156 0.000 0.768 91 P CB 0.837 32.136 31.700 -0.669 0.000 0.838 92 Q N 1.629 121.516 119.800 0.144 0.000 2.316 92 Q HA 0.334 4.675 4.340 0.002 0.000 0.264 92 Q C 0.862 177.059 176.000 0.328 0.000 0.987 92 Q CA -0.328 55.589 55.803 0.191 0.000 0.852 92 Q CB 1.853 30.698 28.738 0.178 0.000 1.287 92 Q HN 0.528 nan 8.270 nan 0.000 0.448 93 T N -2.285 112.450 114.554 0.301 0.000 2.955 93 T HA 0.361 4.712 4.350 0.002 0.000 0.251 93 T C 0.318 175.095 174.700 0.129 0.000 1.002 93 T CA 0.238 62.538 62.100 0.333 0.000 0.970 93 T CB 0.320 69.407 68.868 0.366 0.000 1.091 93 T HN 0.255 nan 8.240 nan 0.000 0.495 94 F N 1.287 121.190 119.950 -0.078 0.000 2.691 94 F HA 0.732 5.260 4.527 0.002 0.000 0.334 94 F C -0.898 174.740 175.800 -0.271 0.000 1.107 94 F CA -1.830 55.999 58.000 -0.286 0.000 0.991 94 F CB 1.572 40.261 39.000 -0.517 0.000 1.400 94 F HN 0.202 nan 8.300 nan 0.000 0.503 95 Y N -1.614 118.573 120.300 -0.188 0.000 2.615 95 Y HA 0.751 5.302 4.550 0.002 0.000 0.341 95 Y C -2.242 173.393 175.900 -0.442 0.000 1.089 95 Y CA -2.218 55.751 58.100 -0.219 0.000 1.049 95 Y CB 0.789 39.272 38.460 0.039 0.000 1.296 95 Y HN 0.430 nan 8.280 nan 0.000 0.470 96 Y N 1.291 121.643 120.300 0.087 0.000 2.352 96 Y HA 0.732 5.283 4.550 0.002 0.000 0.339 96 Y C 0.234 176.313 175.900 0.298 0.000 0.992 96 Y CA -1.030 57.045 58.100 -0.042 0.000 1.100 96 Y CB 1.906 40.196 38.460 -0.283 0.000 1.192 96 Y HN 0.940 nan 8.280 nan 0.000 0.458 97 A N 3.374 126.443 122.820 0.414 0.000 2.409 97 A HA 0.640 4.961 4.320 0.002 0.000 0.262 97 A C -0.319 177.507 177.584 0.402 0.000 1.113 97 A CA -0.379 51.921 52.037 0.439 0.000 0.790 97 A CB -0.261 18.962 19.000 0.372 0.000 1.046 97 A HN 0.713 nan 8.150 nan 0.000 0.496 98 V N -0.840 119.293 119.914 0.365 0.000 3.001 98 V HA 0.920 5.041 4.120 0.002 0.000 0.314 98 V C 0.044 176.320 176.094 0.303 0.000 1.099 98 V CA -0.591 61.901 62.300 0.320 0.000 0.989 98 V CB 1.590 33.576 31.823 0.271 0.000 1.040 98 V HN 1.510 nan 8.190 nan 0.000 0.434 99 A N 2.345 125.317 122.820 0.252 0.000 2.277 99 A HA 0.778 5.099 4.320 0.002 0.000 0.318 99 A C -0.410 177.202 177.584 0.046 0.000 1.339 99 A CA -0.542 51.582 52.037 0.145 0.000 0.875 99 A CB 0.546 19.696 19.000 0.249 0.000 1.158 99 A HN 1.105 nan 8.150 nan 0.000 0.514 100 V N 3.413 123.318 119.914 -0.015 0.000 2.567 100 V HA 0.583 4.704 4.120 0.002 0.000 0.289 100 V C 0.432 176.524 176.094 -0.005 0.000 1.049 100 V CA -0.091 62.227 62.300 0.029 0.000 0.969 100 V CB 1.063 32.931 31.823 0.076 0.000 0.995 100 V HN 0.967 nan 8.190 nan 0.000 0.471 101 V N 1.489 121.433 119.914 0.050 0.000 3.182 101 V HA 0.655 4.776 4.120 0.002 0.000 0.308 101 V C -0.724 175.400 176.094 0.050 0.000 1.240 101 V CA -1.346 60.960 62.300 0.010 0.000 1.063 101 V CB 2.069 33.809 31.823 -0.139 0.000 1.076 101 V HN 0.695 nan 8.190 nan 0.000 0.446 102 K N 0.801 121.162 120.400 -0.065 0.000 2.118 102 K HA 0.406 4.727 4.320 0.002 0.000 0.267 102 K C -0.322 176.160 176.600 -0.196 0.000 0.991 102 K CA -0.703 55.465 56.287 -0.199 0.000 0.916 102 K CB 1.536 33.891 32.500 -0.241 0.000 1.041 102 K HN 0.750 nan 8.250 nan 0.000 0.455 103 K N 1.874 122.148 120.400 -0.210 0.000 2.489 103 K HA -0.124 4.197 4.320 0.002 0.000 0.278 103 K C -0.619 175.896 176.600 -0.143 0.000 1.000 103 K CA 0.459 56.656 56.287 -0.150 0.000 1.012 103 K CB 0.218 32.644 32.500 -0.123 0.000 0.903 103 K HN 0.530 nan 8.250 nan 0.000 0.485 104 D N 2.078 122.399 120.400 -0.130 0.000 2.733 104 D HA -0.179 4.462 4.640 0.002 0.000 0.232 104 D C 0.663 176.898 176.300 -0.108 0.000 1.161 104 D CA 1.514 55.447 54.000 -0.111 0.000 0.653 104 D CB -1.260 39.495 40.800 -0.075 0.000 1.052 104 D HN 0.622 nan 8.370 nan 0.000 0.424 105 S N -1.397 114.203 115.700 -0.166 0.000 2.515 105 S HA 0.174 4.645 4.470 0.002 0.000 0.231 105 S C 1.807 176.379 174.600 -0.047 0.000 0.987 105 S CA 0.528 58.669 58.200 -0.099 0.000 0.936 105 S CB 0.323 63.456 63.200 -0.112 0.000 0.766 105 S HN 1.065 nan 8.310 nan 0.000 0.528 106 G N 1.478 110.184 108.800 -0.158 0.000 2.246 106 G HA2 -0.211 3.750 3.960 0.002 0.000 0.273 106 G HA3 -0.211 3.750 3.960 0.002 0.000 0.273 106 G C -0.245 174.673 174.900 0.031 0.000 1.055 106 G CA 0.393 45.453 45.100 -0.066 0.000 0.851 106 G HN 1.016 nan 8.290 nan 0.000 0.500 107 F N -2.461 117.490 119.950 0.003 0.000 2.599 107 F HA 0.905 5.433 4.527 0.003 0.000 0.311 107 F C -0.280 175.538 175.800 0.029 0.000 1.076 107 F CA -1.780 56.228 58.000 0.015 0.000 0.937 107 F CB 1.122 40.132 39.000 0.016 0.000 1.282 107 F HN 0.068 nan 8.300 nan 0.000 0.460 108 Q N 1.256 121.221 119.800 0.275 0.000 2.576 108 Q HA 0.361 4.703 4.340 0.002 0.000 0.249 108 Q C 0.839 177.013 176.000 0.289 0.000 1.041 108 Q CA -0.991 54.922 55.803 0.183 0.000 0.928 108 Q CB 1.385 30.188 28.738 0.108 0.000 1.302 108 Q HN 0.971 nan 8.270 nan 0.000 0.504 109 M N 1.911 121.640 119.600 0.214 0.000 2.159 109 M HA -0.152 4.329 4.480 0.002 0.000 0.263 109 M C 1.263 177.695 176.300 0.220 0.000 1.063 109 M CA 1.810 57.254 55.300 0.239 0.000 1.110 109 M CB -0.475 32.231 32.600 0.177 0.000 1.374 109 M HN 0.686 nan 8.290 nan 0.000 0.411 110 N N -0.935 117.864 118.700 0.166 0.000 2.467 110 N HA -0.115 4.626 4.740 0.002 0.000 0.184 110 N C 0.179 175.775 175.510 0.143 0.000 1.106 110 N CA 0.420 53.552 53.050 0.136 0.000 0.892 110 N CB -0.167 38.377 38.487 0.094 0.000 0.969 110 N HN 0.501 nan 8.380 nan 0.000 0.454 111 Q N 0.576 120.482 119.800 0.175 0.000 2.354 111 Q HA 0.367 4.708 4.340 0.002 0.000 0.372 111 Q C 0.858 176.902 176.000 0.074 0.000 0.923 111 Q CA -0.219 55.664 55.803 0.133 0.000 1.123 111 Q CB 0.845 29.686 28.738 0.170 0.000 1.298 111 Q HN 0.276 nan 8.270 nan 0.000 0.419 112 L N -0.506 120.765 121.223 0.081 0.000 2.416 112 L HA 0.164 4.505 4.340 0.002 0.000 0.216 112 L C 1.096 177.734 176.870 -0.387 0.000 1.098 112 L CA 0.040 54.881 54.840 0.002 0.000 0.840 112 L CB 0.152 42.438 42.059 0.379 0.000 0.981 112 L HN 0.281 nan 8.230 nan 0.000 0.462 113 R N 0.738 120.862 120.500 -0.625 0.000 2.486 113 R HA 0.096 4.437 4.340 0.002 0.000 0.303 113 R C 1.067 177.057 176.300 -0.515 0.000 0.958 113 R CA 1.139 56.646 56.100 -0.987 0.000 1.077 113 R CB 0.105 30.057 30.300 -0.579 0.000 0.921 113 R HN 0.326 nan 8.270 nan 0.000 0.406 114 G N 3.102 111.624 108.800 -0.463 0.000 2.241 114 G HA2 -0.240 3.721 3.960 0.002 0.000 0.244 114 G HA3 -0.240 3.721 3.960 0.002 0.000 0.244 114 G C -0.117 174.690 174.900 -0.156 0.000 0.998 114 G CA 0.127 45.090 45.100 -0.228 0.000 0.621 114 G HN 0.532 nan 8.290 nan 0.000 0.519 115 K N 0.438 120.734 120.400 -0.173 0.000 2.136 115 K HA 0.521 4.842 4.320 0.002 0.000 0.237 115 K C 0.425 177.007 176.600 -0.030 0.000 1.048 115 K CA -0.050 56.123 56.287 -0.189 0.000 0.880 115 K CB 0.333 32.581 32.500 -0.420 0.000 1.105 115 K HN 0.191 nan 8.250 nan 0.000 0.507 116 K N 1.205 121.537 120.400 -0.114 0.000 2.244 116 K HA 0.264 4.585 4.320 0.002 0.000 0.260 116 K C -0.212 176.236 176.600 -0.253 0.000 0.951 116 K CA -0.411 55.811 56.287 -0.109 0.000 0.826 116 K CB 1.681 34.133 32.500 -0.080 0.000 1.108 116 K HN 0.760 nan 8.250 nan 0.000 0.433 117 S N 0.366 115.840 115.700 -0.376 0.000 2.578 117 S HA 0.558 5.029 4.470 0.002 0.000 0.301 117 S C -0.295 174.090 174.600 -0.358 0.000 1.091 117 S CA -0.753 57.117 58.200 -0.550 0.000 1.032 117 S CB 1.101 63.675 63.200 -1.043 0.000 1.064 117 S HN 0.574 nan 8.310 nan 0.000 0.508 118 c N 3.334 121.669 118.600 -0.440 0.000 2.322 118 c HA 0.645 5.216 4.570 0.002 0.000 0.324 118 c C -0.241 173.713 174.090 -0.227 0.000 1.249 118 c CA -0.578 55.599 56.329 -0.253 0.000 1.453 118 c CB -0.558 41.786 42.510 -0.276 0.000 2.145 118 c HN 0.899 nan 8.230 nan 0.000 0.466 119 H N 1.090 120.261 119.070 0.167 0.000 2.679 119 H HA 0.288 4.845 4.556 0.001 0.000 0.367 119 H C 0.944 176.357 175.328 0.142 0.000 1.162 119 H CA -0.121 56.084 56.048 0.262 0.000 1.181 119 H CB 1.833 31.819 29.762 0.373 0.000 1.693 119 H HN 0.664 nan 8.280 nan 0.000 0.538 120 T N 0.012 114.685 114.554 0.199 0.000 2.708 120 T HA 0.076 4.427 4.350 0.002 0.000 0.266 120 T C 1.031 175.692 174.700 -0.064 0.000 1.037 120 T CA 0.813 62.880 62.100 -0.055 0.000 1.146 120 T CB 0.006 68.710 68.868 -0.272 0.000 0.865 120 T HN 0.794 nan 8.240 nan 0.000 0.435 121 G N 0.148 108.978 108.800 0.051 0.000 2.473 121 G HA2 0.442 4.403 3.960 0.002 0.000 0.298 121 G HA3 0.442 4.403 3.960 0.002 0.000 0.298 121 G C -1.485 173.386 174.900 -0.047 0.000 1.575 121 G CA -0.903 44.220 45.100 0.038 0.000 0.846 121 G HN 0.565 nan 8.290 nan 0.000 0.585 122 L N 1.527 122.585 121.223 -0.274 0.000 2.499 122 L HA 0.434 4.775 4.340 0.002 0.000 0.273 122 L C 1.531 178.108 176.870 -0.488 0.000 1.195 122 L CA 2.088 56.443 54.840 -0.808 0.000 0.882 122 L CB 0.703 42.154 42.059 -1.013 0.000 1.133 122 L HN 2.102 nan 8.230 nan 0.000 0.483 123 G N 3.396 111.898 108.800 -0.495 0.000 2.241 123 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 123 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 123 G C 0.490 175.426 174.900 0.059 0.000 0.998 123 G CA 0.064 45.097 45.100 -0.112 0.000 0.621 123 G HN 0.617 nan 8.290 nan 0.000 0.519 124 R N 1.011 121.556 120.500 0.075 0.000 2.539 124 R HA 0.563 4.904 4.340 0.002 0.000 0.275 124 R C 1.515 177.929 176.300 0.190 0.000 1.077 124 R CA 0.208 56.362 56.100 0.090 0.000 1.097 124 R CB 0.888 31.180 30.300 -0.013 0.000 1.018 124 R HN 0.206 nan 8.270 nan 0.000 0.483 125 S N 2.018 117.834 115.700 0.193 0.000 2.426 125 S HA -0.268 4.203 4.470 0.002 0.000 0.220 125 S C 1.991 176.755 174.600 0.274 0.000 1.040 125 S CA 1.741 60.093 58.200 0.254 0.000 1.094 125 S CB -0.330 63.065 63.200 0.324 0.000 1.072 125 S HN 0.800 nan 8.310 nan 0.000 0.415 126 A N 1.233 124.261 122.820 0.347 0.000 1.883 126 A HA 0.009 4.330 4.320 0.002 0.000 0.217 126 A C 2.314 180.095 177.584 0.329 0.000 1.186 126 A CA 1.930 54.201 52.037 0.390 0.000 0.624 126 A CB -1.438 17.889 19.000 0.545 0.000 0.822 126 A HN 0.575 nan 8.150 nan 0.000 0.444 127 G N -3.163 105.809 108.800 0.287 0.000 2.534 127 G HA2 -0.030 3.931 3.960 0.002 0.000 0.217 127 G HA3 -0.030 3.931 3.960 0.002 0.000 0.217 127 G C 1.185 176.356 174.900 0.451 0.000 1.128 127 G CA 0.967 46.277 45.100 0.351 0.000 0.784 127 G HN 0.672 nan 8.290 nan 0.000 0.542 128 W N -0.270 121.090 121.300 0.101 0.000 5.014 128 W HA 0.031 4.692 4.660 0.001 0.000 0.183 128 W C 1.415 177.916 176.519 -0.029 0.000 1.511 128 W CA 0.309 57.666 57.345 0.020 0.000 2.181 128 W CB -0.433 29.012 29.460 -0.024 0.000 0.906 128 W HN 0.072 nan 8.180 nan 0.000 0.985 129 N N 1.924 120.761 118.700 0.228 0.000 2.021 129 N HA -0.235 4.506 4.740 0.002 0.000 0.198 129 N C 1.554 176.995 175.510 -0.115 0.000 1.041 129 N CA 2.778 55.861 53.050 0.055 0.000 0.862 129 N CB -1.014 37.548 38.487 0.126 0.000 1.048 129 N HN 0.106 nan 8.380 nan 0.000 0.427 130 I N 1.399 121.939 120.570 -0.049 0.000 2.113 130 I HA -0.147 4.024 4.170 0.002 0.000 0.238 130 I C -0.580 175.445 176.117 -0.152 0.000 1.070 130 I CA 1.368 62.620 61.300 -0.080 0.000 1.332 130 I CB -2.606 35.430 38.000 0.060 0.000 1.044 130 I HN 0.129 nan 8.210 nan 0.000 0.402 131 P HA -0.157 nan 4.420 nan 0.000 0.215 131 P C 1.988 179.055 177.300 -0.389 0.000 1.157 131 P CA 1.667 64.533 63.100 -0.390 0.000 0.868 131 P CB -0.053 31.049 31.700 -0.997 0.000 0.788 132 I N -0.106 120.166 120.570 -0.497 0.000 2.315 132 I HA -0.080 4.091 4.170 0.002 0.000 0.248 132 I C 2.724 178.661 176.117 -0.301 0.000 1.117 132 I CA 1.649 62.640 61.300 -0.516 0.000 1.404 132 I CB -2.220 35.196 38.000 -0.974 0.000 1.071 132 I HN 0.018 nan 8.210 nan 0.000 0.419 133 G N 1.312 109.952 108.800 -0.267 0.000 2.421 133 G HA2 -0.182 3.780 3.960 0.002 0.000 0.216 133 G HA3 -0.182 3.780 3.960 0.002 0.000 0.216 133 G C 1.804 176.626 174.900 -0.130 0.000 1.171 133 G CA 0.331 45.313 45.100 -0.197 0.000 0.775 133 G HN 0.310 nan 8.290 nan 0.000 0.543 134 L N -0.173 120.967 121.223 -0.139 0.000 2.127 134 L HA 0.022 4.363 4.340 0.002 0.000 0.211 134 L C 2.547 179.370 176.870 -0.079 0.000 1.089 134 L CA 0.592 55.380 54.840 -0.086 0.000 0.757 134 L CB -0.243 41.779 42.059 -0.062 0.000 0.899 134 L HN 0.194 nan 8.230 nan 0.000 0.434 135 L N -2.553 118.586 121.223 -0.140 0.000 2.585 135 L HA -0.065 4.276 4.340 0.002 0.000 0.226 135 L C 2.170 178.864 176.870 -0.293 0.000 1.113 135 L CA -0.180 54.527 54.840 -0.222 0.000 0.876 135 L CB -0.369 41.501 42.059 -0.314 0.000 1.072 135 L HN 0.114 nan 8.230 nan 0.000 0.468 136 Y N 1.133 121.251 120.300 -0.302 0.000 2.038 136 Y HA -0.454 4.097 4.550 0.003 0.000 0.266 136 Y C 2.480 178.224 175.900 -0.259 0.000 1.220 136 Y CA 2.104 60.037 58.100 -0.278 0.000 1.107 136 Y CB -0.586 37.755 38.460 -0.197 0.000 0.932 136 Y HN 0.205 nan 8.280 nan 0.000 0.500 137 c N 0.206 118.647 118.600 -0.266 0.000 2.522 137 c HA -0.033 4.538 4.570 0.002 0.000 0.271 137 c C 1.936 175.854 174.090 -0.287 0.000 1.425 137 c CA 0.605 56.761 56.329 -0.289 0.000 1.751 137 c CB -1.126 41.327 42.510 -0.095 0.000 1.775 137 c HN 0.523 nan 8.230 nan 0.000 0.557 138 D N 0.657 120.849 120.400 -0.346 0.000 2.348 138 D HA 0.122 4.763 4.640 0.002 0.000 0.211 138 D C 0.726 176.771 176.300 -0.425 0.000 0.998 138 D CA 0.350 54.167 54.000 -0.304 0.000 0.873 138 D CB -0.006 40.618 40.800 -0.294 0.000 0.925 138 D HN 0.444 nan 8.370 nan 0.000 0.524 139 L N 2.362 123.211 121.223 -0.623 0.000 2.439 139 L HA 0.221 4.562 4.340 0.002 0.000 0.269 139 L C -1.917 174.794 176.870 -0.265 0.000 1.179 139 L CA -1.652 52.867 54.840 -0.535 0.000 0.828 139 L CB 0.097 41.798 42.059 -0.596 0.000 1.106 139 L HN -0.149 nan 8.230 nan 0.000 0.467 140 P HA 0.084 nan 4.420 nan 0.000 0.271 140 P C -0.934 176.306 177.300 -0.100 0.000 1.216 140 P CA -0.251 62.807 63.100 -0.071 0.000 0.771 140 P CB 0.715 32.411 31.700 -0.006 0.000 0.864 141 E N 3.864 124.013 120.200 -0.084 0.000 2.366 141 E HA 0.244 4.595 4.350 0.002 0.000 0.266 141 E C -1.560 175.020 176.600 -0.033 0.000 1.051 141 E CA -1.502 54.855 56.400 -0.072 0.000 0.884 141 E CB -0.185 29.479 29.700 -0.059 0.000 1.006 141 E HN 0.453 nan 8.360 nan 0.000 0.417 142 P HA 0.101 nan 4.420 nan 0.000 0.276 142 P C -0.422 176.854 177.300 -0.040 0.000 1.230 142 P CA -0.150 62.939 63.100 -0.018 0.000 0.776 142 P CB 0.958 32.664 31.700 0.012 0.000 0.888 143 R N 1.247 121.709 120.500 -0.064 0.000 2.313 143 R HA 0.102 4.443 4.340 0.002 0.000 0.199 143 R C 0.259 176.570 176.300 0.018 0.000 0.958 143 R CA 0.382 56.421 56.100 -0.102 0.000 1.047 143 R CB 0.177 30.295 30.300 -0.303 0.000 0.955 143 R HN 0.358 nan 8.270 nan 0.000 0.481 144 K N 1.483 121.907 120.400 0.041 0.000 2.426 144 K HA 0.314 4.635 4.320 0.002 0.000 0.254 144 K C -2.481 174.154 176.600 0.059 0.000 0.936 144 K CA -2.239 54.085 56.287 0.062 0.000 0.801 144 K CB 1.998 34.544 32.500 0.077 0.000 1.139 144 K HN -0.099 nan 8.250 nan 0.000 0.424 145 P HA 0.032 nan 4.420 nan 0.000 0.268 145 P C 0.819 178.102 177.300 -0.027 0.000 1.204 145 P CA -0.479 62.650 63.100 0.048 0.000 0.768 145 P CB 0.863 32.633 31.700 0.117 0.000 0.842 146 L N 3.575 124.802 121.223 0.006 0.000 2.083 146 L HA -0.173 4.168 4.340 0.002 0.000 0.209 146 L C 2.225 179.068 176.870 -0.046 0.000 1.083 146 L CA 1.884 56.743 54.840 0.032 0.000 0.752 146 L CB -0.805 41.341 42.059 0.145 0.000 0.899 146 L HN 0.409 nan 8.230 nan 0.000 0.433 147 E N -0.818 119.252 120.200 -0.217 0.000 2.204 147 E HA -0.268 4.083 4.350 0.002 0.000 0.194 147 E C 2.053 178.222 176.600 -0.718 0.000 0.989 147 E CA 1.056 57.194 56.400 -0.437 0.000 0.824 147 E CB -0.051 29.201 29.700 -0.747 0.000 0.756 147 E HN 0.475 nan 8.360 nan 0.000 0.477 148 K N 0.926 120.857 120.400 -0.782 0.000 2.062 148 K HA -0.070 4.251 4.320 0.002 0.000 0.205 148 K C 2.122 178.674 176.600 -0.081 0.000 1.051 148 K CA 1.036 57.133 56.287 -0.317 0.000 0.941 148 K CB -0.052 32.461 32.500 0.021 0.000 0.719 148 K HN 0.052 nan 8.250 nan 0.000 0.440 149 A N 0.468 123.237 122.820 -0.086 0.000 1.972 149 A HA -0.082 4.239 4.320 0.002 0.000 0.219 149 A C 2.101 179.664 177.584 -0.036 0.000 1.169 149 A CA 1.524 53.522 52.037 -0.065 0.000 0.635 149 A CB -0.353 18.576 19.000 -0.119 0.000 0.810 149 A HN 0.183 nan 8.150 nan 0.000 0.446 150 V N -0.646 119.267 119.914 -0.001 0.000 2.446 150 V HA -0.072 4.049 4.120 0.002 0.000 0.244 150 V C 2.954 179.187 176.094 0.232 0.000 1.039 150 V CA 1.380 63.747 62.300 0.111 0.000 1.045 150 V CB -1.078 30.834 31.823 0.149 0.000 0.681 150 V HN 0.554 nan 8.190 nan 0.000 0.459 151 A N 0.710 123.628 122.820 0.164 0.000 1.978 151 A HA -0.223 4.098 4.320 0.002 0.000 0.220 151 A C 1.887 179.578 177.584 0.178 0.000 1.170 151 A CA 2.233 54.391 52.037 0.201 0.000 0.636 151 A CB -0.578 18.540 19.000 0.197 0.000 0.810 151 A HN 0.594 nan 8.150 nan 0.000 0.448 152 N N -2.174 116.607 118.700 0.135 0.000 2.353 152 N HA 0.127 4.868 4.740 0.002 0.000 0.185 152 N C 0.922 176.496 175.510 0.107 0.000 1.098 152 N CA 0.389 53.501 53.050 0.105 0.000 0.872 152 N CB -0.151 38.382 38.487 0.076 0.000 0.970 152 N HN 0.549 nan 8.380 nan 0.000 0.467 153 F N 0.301 120.199 119.950 -0.087 0.000 2.202 153 F HA 0.319 4.847 4.527 0.002 0.000 0.279 153 F C 0.353 176.031 175.800 -0.203 0.000 1.077 153 F CA 0.058 57.920 58.000 -0.229 0.000 1.193 153 F CB -0.315 38.425 39.000 -0.433 0.000 1.090 153 F HN -0.279 nan 8.300 nan 0.000 0.516 154 F N 0.969 120.911 119.950 -0.013 0.000 2.435 154 F HA 0.160 4.688 4.527 0.002 0.000 0.316 154 F C 1.758 177.517 175.800 -0.069 0.000 1.220 154 F CA 0.250 58.176 58.000 -0.123 0.000 1.241 154 F CB 0.225 39.277 39.000 0.087 0.000 1.234 154 F HN 0.037 nan 8.300 nan 0.000 0.569 155 S N -0.611 115.169 115.700 0.132 0.000 2.622 155 S HA 0.581 5.052 4.470 0.002 0.000 0.236 155 S C 0.197 174.854 174.600 0.095 0.000 0.956 155 S CA 0.116 58.357 58.200 0.068 0.000 0.971 155 S CB -0.712 62.489 63.200 0.003 0.000 0.782 155 S HN 1.184 nan 8.310 nan 0.000 0.468 156 G N -0.254 108.637 108.800 0.152 0.000 2.322 156 G HA2 0.417 4.378 3.960 0.002 0.000 0.289 156 G HA3 0.417 4.378 3.960 0.002 0.000 0.289 156 G C -1.089 173.886 174.900 0.124 0.000 1.687 156 G CA -0.553 44.623 45.100 0.128 0.000 0.944 156 G HN 0.415 nan 8.290 nan 0.000 0.718 157 S N -1.260 114.531 115.700 0.152 0.000 2.625 157 S HA 0.725 5.196 4.470 0.002 0.000 0.271 157 S C -1.083 173.632 174.600 0.192 0.000 1.161 157 S CA -0.435 57.861 58.200 0.160 0.000 0.820 157 S CB 1.841 65.219 63.200 0.298 0.000 1.137 157 S HN 1.759 nan 8.310 nan 0.000 0.470 158 c N 2.382 121.117 118.600 0.225 0.000 2.335 158 c HA 0.820 5.391 4.570 0.002 0.000 0.318 158 c C 0.032 174.327 174.090 0.340 0.000 1.150 158 c CA -0.243 56.231 56.329 0.242 0.000 1.466 158 c CB -1.330 41.317 42.510 0.227 0.000 2.024 158 c HN 0.883 nan 8.230 nan 0.000 0.429 159 A N 8.016 130.997 122.820 0.268 0.000 2.786 159 A HA 0.644 4.965 4.320 0.002 0.000 0.346 159 A C -2.693 174.945 177.584 0.090 0.000 1.265 159 A CA -1.192 50.955 52.037 0.182 0.000 0.858 159 A CB 0.057 19.095 19.000 0.063 0.000 1.118 159 A HN 0.713 nan 8.150 nan 0.000 0.482 160 P HA 0.187 nan 4.420 nan 0.000 0.265 160 P C 0.482 177.815 177.300 0.054 0.000 1.187 160 P CA 0.375 63.569 63.100 0.156 0.000 0.766 160 P CB 0.205 32.116 31.700 0.351 0.000 0.820 161 c N 0.445 119.059 118.600 0.024 0.000 4.933 161 c HA -0.110 4.461 4.570 0.002 0.000 0.249 161 c C 1.140 175.180 174.090 -0.082 0.000 1.406 161 c CA 0.201 56.511 56.329 -0.030 0.000 1.505 161 c CB -2.710 39.781 42.510 -0.033 0.000 1.870 161 c HN 0.809 nan 8.230 nan 0.000 0.651 162 A N 0.565 123.337 122.820 -0.081 0.000 2.322 162 A HA 0.511 4.832 4.320 0.002 0.000 0.269 162 A C 0.285 177.895 177.584 0.043 0.000 1.094 162 A CA 0.638 52.628 52.037 -0.077 0.000 0.807 162 A CB 0.210 19.173 19.000 -0.062 0.000 1.047 162 A HN 0.477 nan 8.150 nan 0.000 0.487 163 D N 1.884 122.365 120.400 0.136 0.000 2.498 163 D HA 0.236 4.877 4.640 0.002 0.000 0.229 163 D C 1.402 177.819 176.300 0.195 0.000 1.188 163 D CA 0.704 54.810 54.000 0.175 0.000 1.028 163 D CB -0.137 40.817 40.800 0.256 0.000 1.087 163 D HN 0.504 nan 8.370 nan 0.000 0.510 164 G N 2.043 110.909 108.800 0.110 0.000 2.471 164 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 164 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 164 G C 1.431 176.345 174.900 0.023 0.000 1.125 164 G CA 0.726 45.883 45.100 0.094 0.000 0.775 164 G HN 0.465 nan 8.290 nan 0.000 0.548 165 T N 0.507 115.044 114.554 -0.028 0.000 2.904 165 T HA -0.026 4.325 4.350 0.002 0.000 0.267 165 T C 1.647 176.245 174.700 -0.170 0.000 1.059 165 T CA 1.245 63.301 62.100 -0.074 0.000 1.137 165 T CB -0.017 68.812 68.868 -0.065 0.000 0.879 165 T HN 0.234 nan 8.240 nan 0.000 0.467 166 D N -0.257 119.940 120.400 -0.339 0.000 2.392 166 D HA 0.140 4.781 4.640 0.002 0.000 0.206 166 D C -0.437 175.296 176.300 -0.944 0.000 1.046 166 D CA 0.413 53.976 54.000 -0.729 0.000 0.865 166 D CB 0.451 40.591 40.800 -1.100 0.000 0.969 166 D HN 0.386 nan 8.370 nan 0.000 0.509 167 F N -0.012 119.964 119.950 0.043 0.000 2.710 167 F HA 0.308 4.835 4.527 0.001 0.000 0.345 167 F C -2.032 173.807 175.800 0.065 0.000 1.362 167 F CA -2.025 56.011 58.000 0.061 0.000 1.175 167 F CB 1.538 40.584 39.000 0.077 0.000 1.561 167 F HN -0.260 nan 8.300 nan 0.000 0.593 168 P HA -0.228 nan 4.420 nan 0.000 0.217 168 P C 1.204 178.587 177.300 0.138 0.000 1.151 168 P CA 1.708 64.876 63.100 0.114 0.000 0.849 168 P CB 0.243 31.987 31.700 0.074 0.000 0.787 169 Q N -0.801 119.099 119.800 0.167 0.000 2.291 169 Q HA -0.059 4.282 4.340 0.002 0.000 0.206 169 Q C 1.925 178.039 176.000 0.190 0.000 0.976 169 Q CA 0.948 56.851 55.803 0.166 0.000 0.875 169 Q CB -0.971 27.872 28.738 0.175 0.000 0.927 169 Q HN 0.299 nan 8.270 nan 0.000 0.450 170 L N -0.907 120.445 121.223 0.215 0.000 2.551 170 L HA -0.038 4.303 4.340 0.002 0.000 0.228 170 L C 0.563 177.542 176.870 0.182 0.000 1.153 170 L CA 0.171 55.141 54.840 0.217 0.000 0.851 170 L CB 0.045 42.231 42.059 0.211 0.000 0.959 170 L HN 0.352 nan 8.230 nan 0.000 0.451 171 c N -2.087 116.606 118.600 0.155 0.000 3.512 171 c HA 0.085 4.656 4.570 0.002 0.000 0.276 171 c C 2.117 176.279 174.090 0.120 0.000 1.592 171 c CA -0.745 55.664 56.329 0.133 0.000 1.803 171 c CB -0.312 42.260 42.510 0.103 0.000 2.996 171 c HN 0.480 nan 8.230 nan 0.000 0.590 172 Q N 1.497 121.370 119.800 0.122 0.000 2.112 172 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 172 Q C 1.675 177.738 176.000 0.106 0.000 0.987 172 Q CA 1.659 57.523 55.803 0.101 0.000 0.858 172 Q CB -0.005 28.791 28.738 0.098 0.000 0.905 172 Q HN 0.731 nan 8.270 nan 0.000 0.420 173 L N -0.156 121.146 121.223 0.131 0.000 2.599 173 L HA 0.121 4.462 4.340 0.002 0.000 0.230 173 L C 0.704 177.729 176.870 0.259 0.000 1.141 173 L CA -0.081 54.861 54.840 0.170 0.000 0.877 173 L CB 0.149 42.286 42.059 0.130 0.000 1.009 173 L HN 0.406 nan 8.230 nan 0.000 0.447 174 c N -3.068 115.647 118.600 0.191 0.000 3.319 174 c HA 0.395 4.966 4.570 0.002 0.000 0.258 174 c C -2.749 171.394 174.090 0.087 0.000 1.068 174 c CA -2.029 54.389 56.329 0.147 0.000 1.193 174 c CB -0.611 42.030 42.510 0.219 0.000 1.770 174 c HN -0.053 nan 8.230 nan 0.000 0.604 175 P HA 0.240 nan 4.420 nan 0.000 0.257 175 P C 1.329 178.646 177.300 0.029 0.000 1.153 175 P CA 3.008 66.133 63.100 0.043 0.000 0.762 175 P CB 0.016 31.730 31.700 0.025 0.000 0.743 176 G N 2.651 111.472 108.800 0.036 0.000 2.232 176 G HA2 -0.304 3.657 3.960 0.002 0.000 0.226 176 G HA3 -0.304 3.657 3.960 0.002 0.000 0.226 176 G C 0.499 175.415 174.900 0.027 0.000 0.996 176 G CA -0.228 44.884 45.100 0.021 0.000 0.626 176 G HN 0.648 nan 8.290 nan 0.000 0.509 177 c N 1.030 119.659 118.600 0.049 0.000 4.167 177 c HA -0.005 4.566 4.570 0.002 0.000 0.302 177 c C 1.823 175.929 174.090 0.027 0.000 1.384 177 c CA 0.460 56.826 56.329 0.060 0.000 2.041 177 c CB -2.086 40.460 42.510 0.060 0.000 1.303 177 c HN 2.069 nan 8.230 nan 0.000 0.718 178 G N 0.040 108.840 108.800 0.000 0.000 2.192 178 G HA2 0.196 4.157 3.960 0.002 0.000 0.258 178 G HA3 0.196 4.157 3.960 0.002 0.000 0.258 178 G C 0.636 175.456 174.900 -0.134 0.000 1.185 178 G CA 0.487 45.546 45.100 -0.068 0.000 0.976 178 G HN 1.022 nan 8.290 nan 0.000 0.446 179 c N 4.145 122.643 118.600 -0.170 0.000 2.694 179 c HA 0.591 5.162 4.570 0.002 0.000 0.455 179 c C 1.177 174.874 174.090 -0.654 0.000 1.293 179 c CA 0.038 56.225 56.329 -0.236 0.000 1.614 179 c CB -2.855 39.607 42.510 -0.081 0.000 2.015 179 c HN 0.914 nan 8.230 nan 0.000 0.608 180 S N -1.416 113.640 115.700 -1.073 0.000 2.615 180 S HA 0.324 4.795 4.470 0.002 0.000 0.269 180 S C 0.569 174.512 174.600 -1.095 0.000 1.161 180 S CA 0.315 57.778 58.200 -1.229 0.000 0.817 180 S CB 0.811 63.720 63.200 -0.485 0.000 1.131 180 S HN 0.429 nan 8.310 nan 0.000 0.467 181 T N 0.086 114.341 114.554 -0.500 0.000 3.155 181 T HA 0.086 4.437 4.350 0.002 0.000 0.264 181 T C 1.587 176.271 174.700 -0.026 0.000 1.160 181 T CA 0.798 62.907 62.100 0.016 0.000 1.075 181 T CB -0.727 68.239 68.868 0.162 0.000 0.921 181 T HN 0.496 nan 8.240 nan 0.000 0.533 182 L N 0.741 121.892 121.223 -0.119 0.000 2.201 182 L HA 0.096 4.437 4.340 0.002 0.000 0.212 182 L C 1.359 178.190 176.870 -0.066 0.000 1.105 182 L CA 0.467 55.258 54.840 -0.081 0.000 0.775 182 L CB -0.326 41.672 42.059 -0.102 0.000 0.913 182 L HN 0.258 nan 8.230 nan 0.000 0.440 183 N N 0.673 119.328 118.700 -0.074 0.000 2.401 183 N HA -0.038 4.703 4.740 0.002 0.000 0.255 183 N C 0.922 176.469 175.510 0.062 0.000 1.110 183 N CA 0.014 53.054 53.050 -0.016 0.000 0.949 183 N CB 1.173 39.677 38.487 0.028 0.000 1.110 183 N HN 0.265 nan 8.380 nan 0.000 0.490 184 Q N 2.833 122.606 119.800 -0.045 0.000 2.368 184 Q HA -0.142 4.199 4.340 0.002 0.000 0.210 184 Q C -0.059 176.088 176.000 0.243 0.000 0.982 184 Q CA 1.482 57.282 55.803 -0.005 0.000 0.884 184 Q CB -0.186 28.430 28.738 -0.202 0.000 0.933 184 Q HN 0.544 nan 8.270 nan 0.000 0.460 185 Y N -0.449 119.921 120.300 0.117 0.000 2.571 185 Y HA 0.312 4.863 4.550 0.001 0.000 0.275 185 Y C -0.369 175.635 175.900 0.173 0.000 1.179 185 Y CA -2.107 56.062 58.100 0.116 0.000 1.242 185 Y CB -0.247 38.264 38.460 0.084 0.000 1.126 185 Y HN 0.117 nan 8.280 nan 0.000 0.524 186 F N 0.931 120.986 119.950 0.175 0.000 2.385 186 F HA 0.605 5.132 4.527 0.001 0.000 0.336 186 F C 0.863 176.706 175.800 0.071 0.000 1.100 186 F CA 0.372 58.430 58.000 0.097 0.000 1.116 186 F CB 0.582 39.615 39.000 0.056 0.000 1.166 186 F HN 0.280 nan 8.300 nan 0.000 0.511 187 G N 4.573 112.962 108.800 -0.685 0.000 2.760 187 G HA2 -0.335 3.626 3.960 0.002 0.000 0.246 187 G HA3 -0.335 3.626 3.960 0.002 0.000 0.246 187 G C -0.127 174.625 174.900 -0.247 0.000 1.359 187 G CA -0.021 44.701 45.100 -0.630 0.000 0.861 187 G HN 0.736 nan 8.290 nan 0.000 0.541 188 Y N 0.579 120.792 120.300 -0.145 0.000 2.097 188 Y HA -0.117 4.434 4.550 0.002 0.000 0.282 188 Y C 3.480 179.376 175.900 -0.006 0.000 1.152 188 Y CA 2.525 60.581 58.100 -0.074 0.000 1.136 188 Y CB -0.874 37.516 38.460 -0.116 0.000 0.975 188 Y HN 0.487 nan 8.280 nan 0.000 0.498 189 S N -0.467 115.337 115.700 0.174 0.000 2.382 189 S HA -0.159 4.312 4.470 0.002 0.000 0.228 189 S C 2.356 177.067 174.600 0.185 0.000 1.027 189 S CA 1.113 59.411 58.200 0.165 0.000 0.991 189 S CB -0.953 62.319 63.200 0.120 0.000 0.823 189 S HN 0.651 nan 8.310 nan 0.000 0.469 190 G N 1.265 110.159 108.800 0.156 0.000 2.404 190 G HA2 -0.024 3.937 3.960 0.002 0.000 0.215 190 G HA3 -0.024 3.937 3.960 0.002 0.000 0.215 190 G C 1.554 176.528 174.900 0.122 0.000 1.174 190 G CA 0.790 46.018 45.100 0.213 0.000 0.780 190 G HN 0.570 nan 8.290 nan 0.000 0.537 191 A N 0.107 122.971 122.820 0.074 0.000 1.972 191 A HA 0.092 4.413 4.320 0.002 0.000 0.219 191 A C 2.131 179.674 177.584 -0.068 0.000 1.169 191 A CA 1.480 53.513 52.037 -0.008 0.000 0.635 191 A CB -0.466 18.567 19.000 0.055 0.000 0.810 191 A HN 0.389 nan 8.150 nan 0.000 0.446 192 F N 0.536 120.438 119.950 -0.080 0.000 2.163 192 F HA -0.019 4.509 4.527 0.002 0.000 0.297 192 F C 2.085 177.809 175.800 -0.127 0.000 1.094 192 F CA 1.835 59.762 58.000 -0.123 0.000 1.290 192 F CB -0.204 38.718 39.000 -0.130 0.000 1.017 192 F HN 0.197 nan 8.300 nan 0.000 0.483 193 K N -0.294 119.993 120.400 -0.188 0.000 2.057 193 K HA -0.251 4.070 4.320 0.002 0.000 0.207 193 K C 2.475 178.834 176.600 -0.402 0.000 1.049 193 K CA 1.612 57.785 56.287 -0.190 0.000 0.931 193 K CB -0.846 31.731 32.500 0.127 0.000 0.714 193 K HN 0.475 nan 8.250 nan 0.000 0.440 194 c N 0.818 118.987 118.600 -0.718 0.000 2.413 194 c HA -0.113 4.458 4.570 0.002 0.000 0.277 194 c C 2.471 176.228 174.090 -0.555 0.000 1.265 194 c CA 0.919 56.580 56.329 -1.114 0.000 1.752 194 c CB -0.926 40.953 42.510 -1.052 0.000 1.998 194 c HN 0.647 nan 8.230 nan 0.000 0.489 195 L N 1.423 122.362 121.223 -0.475 0.000 2.095 195 L HA 0.043 4.384 4.340 0.002 0.000 0.204 195 L C 2.577 179.269 176.870 -0.297 0.000 1.080 195 L CA 2.278 56.907 54.840 -0.352 0.000 0.759 195 L CB -1.122 40.725 42.059 -0.353 0.000 0.914 195 L HN 0.398 nan 8.230 nan 0.000 0.439 196 K N -0.467 119.651 120.400 -0.469 0.000 2.009 196 K HA -0.215 4.106 4.320 0.002 0.000 0.210 196 K C 1.515 178.042 176.600 -0.121 0.000 1.049 196 K CA 2.003 58.123 56.287 -0.278 0.000 0.929 196 K CB -0.293 31.958 32.500 -0.416 0.000 0.714 196 K HN 0.342 nan 8.250 nan 0.000 0.440 197 D N -0.584 119.747 120.400 -0.115 0.000 2.351 197 D HA -0.047 4.594 4.640 0.002 0.000 0.216 197 D C 1.001 177.281 176.300 -0.034 0.000 0.968 197 D CA 1.316 55.301 54.000 -0.024 0.000 0.899 197 D CB -0.007 40.834 40.800 0.068 0.000 0.907 197 D HN 0.626 nan 8.370 nan 0.000 0.514 198 G N -0.036 108.716 108.800 -0.081 0.000 2.137 198 G HA2 -0.281 3.680 3.960 0.002 0.000 0.237 198 G HA3 -0.281 3.680 3.960 0.002 0.000 0.237 198 G C 1.142 176.007 174.900 -0.058 0.000 1.002 198 G CA 0.594 45.653 45.100 -0.067 0.000 0.702 198 G HN 0.511 nan 8.290 nan 0.000 0.515 199 A N -0.684 122.086 122.820 -0.083 0.000 1.929 199 A HA 0.586 4.907 4.320 0.002 0.000 0.216 199 A C 1.723 179.257 177.584 -0.083 0.000 1.176 199 A CA 2.190 54.197 52.037 -0.049 0.000 0.628 199 A CB -0.057 18.932 19.000 -0.019 0.000 0.816 199 A HN 1.885 nan 8.150 nan 0.000 0.444 200 G N -2.161 106.551 108.800 -0.147 0.000 2.685 200 G HA2 0.472 4.433 3.960 0.002 0.000 0.298 200 G HA3 0.472 4.433 3.960 0.002 0.000 0.298 200 G C -0.603 174.228 174.900 -0.115 0.000 1.277 200 G CA -0.029 44.982 45.100 -0.149 0.000 0.986 200 G HN -0.010 nan 8.290 nan 0.000 0.487 201 D N -1.424 118.916 120.400 -0.100 0.000 2.388 201 D HA 0.129 4.770 4.640 0.002 0.000 0.208 201 D C 0.299 176.654 176.300 0.092 0.000 1.035 201 D CA 0.533 54.556 54.000 0.037 0.000 0.875 201 D CB 1.662 42.456 40.800 -0.010 0.000 0.984 201 D HN 0.161 nan 8.370 nan 0.000 0.508 202 V N 0.117 119.952 119.914 -0.131 0.000 2.888 202 V HA 0.708 4.829 4.120 0.002 0.000 0.309 202 V C -1.802 173.967 176.094 -0.543 0.000 1.114 202 V CA -0.772 61.355 62.300 -0.288 0.000 0.940 202 V CB 2.040 33.658 31.823 -0.342 0.000 1.021 202 V HN 0.055 nan 8.190 nan 0.000 0.426 203 A N 5.545 128.052 122.820 -0.522 0.000 2.343 203 A HA 0.888 5.209 4.320 0.002 0.000 0.316 203 A C -1.393 175.925 177.584 -0.443 0.000 1.104 203 A CA -0.377 51.411 52.037 -0.414 0.000 0.768 203 A CB 1.072 19.971 19.000 -0.168 0.000 1.213 203 A HN 0.752 nan 8.150 nan 0.000 0.456 204 F N 2.849 122.786 119.950 -0.022 0.000 2.308 204 F HA 0.497 5.024 4.527 0.001 0.000 0.370 204 F C 0.690 176.592 175.800 0.170 0.000 1.100 204 F CA -0.240 57.807 58.000 0.079 0.000 1.108 204 F CB 1.349 40.394 39.000 0.074 0.000 1.293 204 F HN 0.555 nan 8.300 nan 0.000 0.478 205 V N 0.003 120.124 119.914 0.346 0.000 3.329 205 V HA 0.673 4.794 4.120 0.002 0.000 0.308 205 V C -0.732 175.526 176.094 0.273 0.000 1.375 205 V CA -1.287 61.254 62.300 0.402 0.000 1.015 205 V CB 1.704 33.694 31.823 0.278 0.000 1.155 205 V HN 0.459 nan 8.190 nan 0.000 0.479 206 K N -0.399 119.946 120.400 -0.091 0.000 2.211 206 K HA 0.497 4.818 4.320 0.002 0.000 0.237 206 K C 1.193 177.699 176.600 -0.156 0.000 1.002 206 K CA 0.015 56.226 56.287 -0.126 0.000 0.885 206 K CB 0.977 33.195 32.500 -0.471 0.000 1.136 206 K HN 0.896 nan 8.250 nan 0.000 0.448 207 H N -0.015 118.993 119.070 -0.104 0.000 2.457 207 H HA -0.105 4.452 4.556 0.002 0.000 0.297 207 H C 1.076 176.271 175.328 -0.221 0.000 1.092 207 H CA 2.023 57.931 56.048 -0.234 0.000 1.309 207 H CB -0.311 29.114 29.762 -0.560 0.000 1.382 207 H HN 0.657 nan 8.280 nan 0.000 0.535 208 S N 0.034 115.210 115.700 -0.873 0.000 2.501 208 S HA -0.022 4.449 4.470 0.002 0.000 0.220 208 S C 1.867 176.285 174.600 -0.302 0.000 0.997 208 S CA 0.477 58.403 58.200 -0.457 0.000 0.919 208 S CB -0.334 62.490 63.200 -0.626 0.000 0.778 208 S HN 0.391 nan 8.310 nan 0.000 0.523 209 T N 3.287 117.569 114.554 -0.454 0.000 2.653 209 T HA -0.129 4.222 4.350 0.002 0.000 0.268 209 T C 1.568 175.890 174.700 -0.630 0.000 1.035 209 T CA 1.799 63.620 62.100 -0.465 0.000 1.154 209 T CB -0.569 68.064 68.868 -0.393 0.000 0.862 209 T HN 0.474 nan 8.240 nan 0.000 0.441 210 I N 0.049 120.146 120.570 -0.788 0.000 2.226 210 I HA -0.144 4.027 4.170 0.002 0.000 0.245 210 I C 1.690 177.255 176.117 -0.920 0.000 1.100 210 I CA 1.473 62.062 61.300 -1.186 0.000 1.374 210 I CB -0.125 37.224 38.000 -1.084 0.000 1.057 210 I HN 0.150 nan 8.210 nan 0.000 0.413 211 F N 0.956 120.677 119.950 -0.380 0.000 2.293 211 F HA -0.100 4.429 4.527 0.002 0.000 0.300 211 F C 2.304 177.960 175.800 -0.239 0.000 1.086 211 F CA 1.023 58.874 58.000 -0.248 0.000 1.375 211 F CB -0.553 38.341 39.000 -0.178 0.000 1.045 211 F HN 0.098 nan 8.300 nan 0.000 0.516 212 E N -0.366 119.738 120.200 -0.159 0.000 2.435 212 E HA -0.047 4.304 4.350 0.002 0.000 0.195 212 E C 1.339 177.838 176.600 -0.169 0.000 1.029 212 E CA 0.364 56.678 56.400 -0.144 0.000 0.865 212 E CB -0.063 29.541 29.700 -0.161 0.000 0.833 212 E HN 0.406 nan 8.360 nan 0.000 0.510 213 N N -0.248 118.274 118.700 -0.296 0.000 2.332 213 N HA 0.120 4.861 4.740 0.002 0.000 0.190 213 N C -0.147 175.270 175.510 -0.156 0.000 1.117 213 N CA 0.277 53.189 53.050 -0.230 0.000 0.883 213 N CB 1.232 39.522 38.487 -0.329 0.000 1.089 213 N HN 0.049 nan 8.380 nan 0.000 0.480 214 L N 1.130 122.213 121.223 -0.234 0.000 2.377 214 L HA 0.437 4.778 4.340 0.002 0.000 0.270 214 L C 0.953 177.780 176.870 -0.073 0.000 0.991 214 L CA -0.385 54.386 54.840 -0.115 0.000 0.851 214 L CB 1.873 43.845 42.059 -0.144 0.000 1.218 214 L HN -0.075 nan 8.230 nan 0.000 0.420 215 A N 3.105 125.914 122.820 -0.017 0.000 1.898 215 A HA -0.034 4.287 4.320 0.002 0.000 0.216 215 A C 0.862 178.464 177.584 0.029 0.000 1.181 215 A CA 1.006 53.049 52.037 0.010 0.000 0.620 215 A CB -0.217 18.791 19.000 0.013 0.000 0.819 215 A HN 0.696 nan 8.150 nan 0.000 0.442 216 N N 0.597 119.315 118.700 0.029 0.000 2.430 216 N HA 0.093 4.834 4.740 0.002 0.000 0.265 216 N C 0.652 176.191 175.510 0.048 0.000 1.100 216 N CA -0.197 52.877 53.050 0.039 0.000 0.961 216 N CB 1.334 39.844 38.487 0.038 0.000 1.075 216 N HN 0.213 nan 8.380 nan 0.000 0.478 217 K N 2.332 122.767 120.400 0.059 0.000 2.160 217 K HA -0.150 4.171 4.320 0.002 0.000 0.206 217 K C 1.367 178.005 176.600 0.064 0.000 1.047 217 K CA 0.993 57.323 56.287 0.072 0.000 0.930 217 K CB -0.060 32.484 32.500 0.074 0.000 0.720 217 K HN 0.636 nan 8.250 nan 0.000 0.450 218 A N 1.364 124.216 122.820 0.054 0.000 1.972 218 A HA -0.167 4.154 4.320 0.002 0.000 0.219 218 A C 1.690 179.313 177.584 0.065 0.000 1.169 218 A CA 1.824 53.890 52.037 0.049 0.000 0.635 218 A CB -0.245 18.777 19.000 0.037 0.000 0.810 218 A HN 0.308 nan 8.150 nan 0.000 0.446 219 D N -0.655 119.795 120.400 0.083 0.000 2.162 219 D HA -0.053 4.588 4.640 0.002 0.000 0.203 219 D C 2.126 178.561 176.300 0.224 0.000 0.967 219 D CA 0.757 54.839 54.000 0.137 0.000 0.840 219 D CB -0.334 40.550 40.800 0.139 0.000 0.972 219 D HN 0.393 nan 8.370 nan 0.000 0.482 220 R N 0.731 121.313 120.500 0.136 0.000 2.152 220 R HA -0.083 4.258 4.340 0.002 0.000 0.232 220 R C 1.154 177.556 176.300 0.170 0.000 1.117 220 R CA 0.834 56.997 56.100 0.106 0.000 0.981 220 R CB 0.018 30.290 30.300 -0.047 0.000 0.870 220 R HN 0.150 nan 8.270 nan 0.000 0.451 221 D N 0.429 120.899 120.400 0.117 0.000 2.378 221 D HA -0.097 4.544 4.640 0.002 0.000 0.222 221 D C 1.214 177.547 176.300 0.054 0.000 0.980 221 D CA 0.794 54.842 54.000 0.079 0.000 0.907 221 D CB 0.134 40.964 40.800 0.049 0.000 0.899 221 D HN 0.130 nan 8.370 nan 0.000 0.527 222 Q N -0.321 119.517 119.800 0.062 0.000 2.365 222 Q HA 0.067 4.408 4.340 0.002 0.000 0.203 222 Q C -0.393 175.410 176.000 -0.328 0.000 0.929 222 Q CA 0.093 55.813 55.803 -0.139 0.000 0.948 222 Q CB 0.197 28.798 28.738 -0.228 0.000 1.043 222 Q HN 0.389 nan 8.270 nan 0.000 0.505 223 Y N -0.748 119.542 120.300 -0.017 0.000 2.605 223 Y HA 0.463 5.014 4.550 0.002 0.000 0.343 223 Y C 0.298 176.181 175.900 -0.029 0.000 1.036 223 Y CA -0.998 57.091 58.100 -0.019 0.000 1.065 223 Y CB 1.782 40.255 38.460 0.022 0.000 1.288 223 Y HN -0.166 nan 8.280 nan 0.000 0.481 224 E N 0.633 120.907 120.200 0.122 0.000 2.456 224 E HA 0.653 5.004 4.350 0.002 0.000 0.276 224 E C -1.738 174.896 176.600 0.057 0.000 0.981 224 E CA -0.995 55.437 56.400 0.053 0.000 0.814 224 E CB 2.808 32.496 29.700 -0.019 0.000 1.382 224 E HN 0.375 nan 8.360 nan 0.000 0.459 225 L N 1.447 122.700 121.223 0.050 0.000 2.346 225 L HA 0.478 4.819 4.340 0.002 0.000 0.274 225 L C -0.771 176.124 176.870 0.043 0.000 1.007 225 L CA -0.843 54.038 54.840 0.070 0.000 0.818 225 L CB 1.131 43.259 42.059 0.114 0.000 1.284 225 L HN 0.282 nan 8.230 nan 0.000 0.424 226 L N 2.202 123.462 121.223 0.062 0.000 2.260 226 L HA 0.324 4.665 4.340 0.002 0.000 0.289 226 L C -0.385 176.534 176.870 0.081 0.000 1.057 226 L CA -0.413 54.465 54.840 0.065 0.000 0.811 226 L CB 1.004 43.133 42.059 0.116 0.000 1.184 226 L HN 0.682 nan 8.230 nan 0.000 0.429 227 c N 3.311 121.940 118.600 0.047 0.000 2.443 227 c HA 0.187 4.758 4.570 0.002 0.000 0.369 227 c C 2.016 176.130 174.090 0.040 0.000 1.241 227 c CA -0.710 55.635 56.329 0.027 0.000 2.413 227 c CB 0.998 43.507 42.510 -0.002 0.000 2.451 227 c HN 0.814 nan 8.230 nan 0.000 0.595 228 L N 1.500 122.736 121.223 0.021 0.000 2.291 228 L HA -0.076 4.265 4.340 0.002 0.000 0.214 228 L C 1.858 178.754 176.870 0.042 0.000 1.120 228 L CA 1.270 56.135 54.840 0.041 0.000 0.799 228 L CB -0.327 41.750 42.059 0.029 0.000 0.925 228 L HN 0.824 nan 8.230 nan 0.000 0.446 229 D N -1.382 119.032 120.400 0.024 0.000 2.325 229 D HA -0.107 4.534 4.640 0.002 0.000 0.234 229 D C -0.069 176.245 176.300 0.024 0.000 1.122 229 D CA -0.122 53.891 54.000 0.021 0.000 0.850 229 D CB -0.466 40.338 40.800 0.006 0.000 0.921 229 D HN 0.158 nan 8.370 nan 0.000 0.513 230 N N 0.431 119.154 118.700 0.037 0.000 2.746 230 N HA -0.132 4.609 4.740 0.002 0.000 0.250 230 N C -0.783 174.742 175.510 0.026 0.000 1.055 230 N CA 1.405 54.481 53.050 0.044 0.000 0.699 230 N CB -1.867 36.650 38.487 0.050 0.000 0.919 230 N HN 0.645 nan 8.380 nan 0.000 0.548 231 T N -2.954 111.609 114.554 0.015 0.000 2.868 231 T HA 0.658 5.009 4.350 0.002 0.000 0.306 231 T C 0.143 174.838 174.700 -0.009 0.000 1.224 231 T CA -1.053 61.046 62.100 -0.002 0.000 1.012 231 T CB 2.617 71.481 68.868 -0.006 0.000 1.221 231 T HN 0.165 nan 8.240 nan 0.000 0.499 232 R N 0.280 120.765 120.500 -0.025 0.000 2.705 232 R HA 0.861 5.202 4.340 0.002 0.000 0.246 232 R C -0.510 175.780 176.300 -0.016 0.000 1.142 232 R CA -1.110 54.973 56.100 -0.028 0.000 1.114 232 R CB 0.954 31.218 30.300 -0.061 0.000 1.256 232 R HN 0.613 nan 8.270 nan 0.000 0.536 233 K N -0.028 120.369 120.400 -0.005 0.000 2.660 233 K HA 0.252 4.573 4.320 0.002 0.000 0.285 233 K C -2.914 173.701 176.600 0.025 0.000 0.997 233 K CA -1.668 54.621 56.287 0.002 0.000 0.861 233 K CB 2.297 34.796 32.500 -0.002 0.000 1.469 233 K HN 0.285 nan 8.250 nan 0.000 0.395 234 P HA -0.086 nan 4.420 nan 0.000 0.267 234 P C 0.932 178.293 177.300 0.102 0.000 1.200 234 P CA -0.218 62.916 63.100 0.057 0.000 0.772 234 P CB 0.535 32.262 31.700 0.045 0.000 0.855 235 V N 0.201 120.194 119.914 0.133 0.000 2.828 235 V HA -0.241 3.880 4.120 0.002 0.000 0.260 235 V C 0.919 177.318 176.094 0.507 0.000 1.101 235 V CA 2.256 64.677 62.300 0.201 0.000 1.123 235 V CB -1.524 30.280 31.823 -0.033 0.000 0.704 235 V HN 0.482 nan 8.190 nan 0.000 0.493 236 D N -0.044 120.597 120.400 0.402 0.000 2.349 236 D HA -0.007 4.634 4.640 0.002 0.000 0.215 236 D C 1.464 177.667 176.300 -0.161 0.000 1.016 236 D CA 0.532 54.723 54.000 0.318 0.000 0.870 236 D CB -0.330 40.592 40.800 0.203 0.000 0.917 236 D HN 0.615 nan 8.370 nan 0.000 0.524 237 E N -0.191 119.943 120.200 -0.109 0.000 2.411 237 E HA 0.046 4.397 4.350 0.002 0.000 0.204 237 E C 0.237 176.700 176.600 -0.228 0.000 1.059 237 E CA -0.358 55.906 56.400 -0.228 0.000 1.112 237 E CB -0.021 29.621 29.700 -0.096 0.000 1.168 237 E HN 0.526 nan 8.360 nan 0.000 0.445 238 Y N -0.356 119.960 120.300 0.026 0.000 2.274 238 Y HA -0.061 4.489 4.550 0.002 0.000 0.290 238 Y C 1.690 177.467 175.900 -0.205 0.000 1.145 238 Y CA 0.527 58.625 58.100 -0.004 0.000 1.203 238 Y CB -0.403 38.127 38.460 0.118 0.000 0.984 238 Y HN -0.140 nan 8.280 nan 0.000 0.533 239 K N 0.386 120.468 120.400 -0.530 0.000 2.211 239 K HA -0.176 4.145 4.320 0.002 0.000 0.204 239 K C 0.380 176.840 176.600 -0.233 0.000 1.047 239 K CA 1.756 57.700 56.287 -0.571 0.000 0.935 239 K CB -0.377 31.878 32.500 -0.410 0.000 0.728 239 K HN 0.704 nan 8.250 nan 0.000 0.452 240 D N -1.984 118.313 120.400 -0.172 0.000 2.501 240 D HA 0.044 4.685 4.640 0.002 0.000 0.224 240 D C -0.224 176.000 176.300 -0.126 0.000 1.202 240 D CA -0.415 53.508 54.000 -0.128 0.000 0.829 240 D CB 0.166 40.896 40.800 -0.115 0.000 1.023 240 D HN -0.006 nan 8.370 nan 0.000 0.499 241 c N 2.452 121.003 118.600 -0.082 0.000 3.173 241 c HA 0.324 4.895 4.570 0.002 0.000 0.209 241 c C -1.081 173.041 174.090 0.053 0.000 1.229 241 c CA -0.387 55.911 56.329 -0.051 0.000 1.109 241 c CB -1.230 41.278 42.510 -0.004 0.000 1.833 241 c HN 0.572 nan 8.230 nan 0.000 0.626 242 H N 0.355 119.435 119.070 0.017 0.000 2.864 242 H HA 0.515 5.072 4.556 0.002 0.000 0.354 242 H C 0.104 175.493 175.328 0.103 0.000 1.208 242 H CA -0.859 55.246 56.048 0.094 0.000 1.191 242 H CB 0.873 30.700 29.762 0.109 0.000 1.889 242 H HN 0.287 nan 8.280 nan 0.000 0.574 243 L N -0.237 121.162 121.223 0.293 0.000 2.307 243 L HA 0.399 4.740 4.340 0.002 0.000 0.211 243 L C 0.779 177.763 176.870 0.191 0.000 1.099 243 L CA 0.857 55.806 54.840 0.182 0.000 0.816 243 L CB 0.070 42.248 42.059 0.199 0.000 0.952 243 L HN 0.774 nan 8.230 nan 0.000 0.455 244 A N 0.248 123.302 122.820 0.390 0.000 2.581 244 A HA 0.419 4.740 4.320 0.002 0.000 0.294 244 A C -1.382 176.350 177.584 0.246 0.000 1.035 244 A CA -0.697 51.526 52.037 0.310 0.000 0.684 244 A CB 0.823 19.925 19.000 0.170 0.000 1.282 244 A HN 0.130 nan 8.150 nan 0.000 0.417 245 Q N 0.946 120.796 119.800 0.085 0.000 2.230 245 Q HA 0.763 5.104 4.340 0.002 0.000 0.253 245 Q C -1.296 174.596 176.000 -0.179 0.000 0.919 245 Q CA -0.740 54.939 55.803 -0.206 0.000 0.908 245 Q CB 1.859 30.416 28.738 -0.301 0.000 1.245 245 Q HN 0.701 nan 8.270 nan 0.000 0.437 246 V N 3.404 123.091 119.914 -0.379 0.000 2.623 246 V HA 0.457 4.578 4.120 0.002 0.000 0.304 246 V C -2.419 173.241 176.094 -0.723 0.000 1.054 246 V CA -1.828 60.113 62.300 -0.597 0.000 0.882 246 V CB 2.009 33.257 31.823 -0.959 0.000 1.002 246 V HN 0.820 nan 8.190 nan 0.000 0.424 247 P HA 0.283 nan 4.420 nan 0.000 0.286 247 P C 0.451 177.478 177.300 -0.454 0.000 1.269 247 P CA -0.076 62.264 63.100 -1.267 0.000 0.787 247 P CB 1.804 32.730 31.700 -1.290 0.000 0.920 248 S N 1.877 117.447 115.700 -0.216 0.000 2.344 248 S HA -0.097 4.374 4.470 0.002 0.000 0.217 248 S C 0.645 175.367 174.600 0.202 0.000 1.033 248 S CA 1.110 59.308 58.200 -0.004 0.000 1.017 248 S CB -0.565 62.555 63.200 -0.134 0.000 0.941 248 S HN 0.642 nan 8.310 nan 0.000 0.430 249 H N 0.071 119.234 119.070 0.156 0.000 2.877 249 H HA 0.344 4.901 4.556 0.002 0.000 0.347 249 H C -1.495 173.974 175.328 0.235 0.000 1.042 249 H CA -0.387 55.793 56.048 0.220 0.000 1.276 249 H CB 1.516 31.495 29.762 0.361 0.000 1.681 249 H HN 0.147 nan 8.280 nan 0.000 0.521 250 T N 4.003 118.602 114.554 0.074 0.000 2.840 250 T HA 0.166 4.517 4.350 0.002 0.000 0.287 250 T C -0.052 174.674 174.700 0.044 0.000 0.991 250 T CA -0.652 61.500 62.100 0.087 0.000 0.964 250 T CB 1.664 70.560 68.868 0.047 0.000 0.954 250 T HN 0.201 nan 8.240 nan 0.000 0.438 251 V N 4.626 124.622 119.914 0.137 0.000 2.479 251 V HA 0.260 4.381 4.120 0.002 0.000 0.281 251 V C 0.704 176.799 176.094 0.002 0.000 1.031 251 V CA -0.315 62.060 62.300 0.125 0.000 1.038 251 V CB 0.290 32.275 31.823 0.270 0.000 0.981 251 V HN 0.775 nan 8.190 nan 0.000 0.478 252 V N 2.795 122.670 119.914 -0.065 0.000 2.732 252 V HA 1.067 5.188 4.120 0.002 0.000 0.310 252 V C 0.032 176.067 176.094 -0.098 0.000 1.053 252 V CA -0.336 61.921 62.300 -0.073 0.000 0.957 252 V CB 1.500 33.287 31.823 -0.059 0.000 1.018 252 V HN 1.065 nan 8.190 nan 0.000 0.452 253 A N 2.965 125.745 122.820 -0.067 0.000 2.524 253 A HA 0.797 5.118 4.320 0.002 0.000 0.289 253 A C -0.330 177.226 177.584 -0.047 0.000 1.248 253 A CA -1.248 50.749 52.037 -0.066 0.000 0.712 253 A CB 1.296 20.273 19.000 -0.039 0.000 1.312 253 A HN 0.860 nan 8.150 nan 0.000 0.441 254 R N 0.473 120.948 120.500 -0.042 0.000 2.442 254 R HA 0.296 4.637 4.340 0.002 0.000 0.291 254 R C 0.846 177.135 176.300 -0.018 0.000 1.069 254 R CA 0.213 56.293 56.100 -0.033 0.000 1.022 254 R CB 0.794 31.075 30.300 -0.032 0.000 0.976 254 R HN 0.739 nan 8.270 nan 0.000 0.443 255 S N 2.033 117.724 115.700 -0.015 0.000 2.359 255 S HA -0.109 4.362 4.470 0.002 0.000 0.224 255 S C 0.948 175.548 174.600 0.000 0.000 1.035 255 S CA 1.200 59.399 58.200 -0.001 0.000 1.018 255 S CB 0.062 63.264 63.200 0.003 0.000 0.876 255 S HN 0.498 nan 8.310 nan 0.000 0.448 256 M N 0.760 120.357 119.600 -0.006 0.000 2.149 256 M HA 0.456 4.937 4.480 0.002 0.000 0.342 256 M C 0.702 176.999 176.300 -0.005 0.000 1.068 256 M CA 0.148 55.446 55.300 -0.003 0.000 0.991 256 M CB 0.451 33.049 32.600 -0.005 0.000 1.596 256 M HN 0.510 nan 8.290 nan 0.000 0.439 257 G N 3.517 112.317 108.800 -0.000 0.000 2.148 257 G HA2 -0.262 3.699 3.960 0.002 0.000 0.254 257 G HA3 -0.262 3.699 3.960 0.002 0.000 0.254 257 G C 0.698 175.597 174.900 -0.003 0.000 0.981 257 G CA 0.571 45.671 45.100 -0.001 0.000 0.670 257 G HN 1.050 nan 8.290 nan 0.000 0.528 258 G N 0.050 108.849 108.800 -0.002 0.000 2.448 258 G HA2 0.106 4.067 3.960 0.002 0.000 0.219 258 G HA3 0.106 4.067 3.960 0.002 0.000 0.219 258 G C 1.035 175.937 174.900 0.003 0.000 1.127 258 G CA 1.359 46.455 45.100 -0.006 0.000 0.766 258 G HN 1.368 nan 8.290 nan 0.000 0.552 259 K N -0.489 119.922 120.400 0.018 0.000 3.379 259 K HA -0.156 4.165 4.320 0.002 0.000 0.300 259 K C 1.493 178.128 176.600 0.059 0.000 1.302 259 K CA 0.835 57.142 56.287 0.033 0.000 0.877 259 K CB -1.269 31.245 32.500 0.023 0.000 1.343 259 K HN 0.598 nan 8.250 nan 0.000 0.488 260 E N 0.817 121.055 120.200 0.064 0.000 2.331 260 E HA -0.225 4.126 4.350 0.002 0.000 0.199 260 E C 0.552 177.248 176.600 0.161 0.000 1.008 260 E CA 2.119 58.581 56.400 0.104 0.000 0.843 260 E CB -0.090 29.661 29.700 0.084 0.000 0.761 260 E HN 0.567 nan 8.360 nan 0.000 0.507 261 D N 1.081 121.560 120.400 0.131 0.000 2.123 261 D HA -0.102 4.539 4.640 0.002 0.000 0.200 261 D C 1.964 178.356 176.300 0.153 0.000 0.976 261 D CA 0.817 54.913 54.000 0.159 0.000 0.831 261 D CB -0.198 40.666 40.800 0.107 0.000 0.974 261 D HN 0.123 nan 8.370 nan 0.000 0.469 262 L N 0.602 121.887 121.223 0.103 0.000 2.109 262 L HA 0.026 4.367 4.340 0.002 0.000 0.207 262 L C 1.791 178.709 176.870 0.080 0.000 1.086 262 L CA 1.270 56.154 54.840 0.073 0.000 0.760 262 L CB -0.328 41.763 42.059 0.054 0.000 0.910 262 L HN 0.075 nan 8.230 nan 0.000 0.437 263 I N -1.463 119.178 120.570 0.119 0.000 2.099 263 I HA -0.365 3.806 4.170 0.002 0.000 0.239 263 I C 2.428 178.610 176.117 0.109 0.000 1.066 263 I CA 2.068 63.460 61.300 0.153 0.000 1.324 263 I CB -0.742 37.363 38.000 0.174 0.000 1.037 263 I HN 0.549 nan 8.210 nan 0.000 0.401 264 W N 2.443 123.778 121.300 0.059 0.000 2.335 264 W HA -0.263 4.398 4.660 0.002 0.000 0.311 264 W C 2.335 178.890 176.519 0.061 0.000 1.213 264 W CA 2.049 59.423 57.345 0.048 0.000 1.274 264 W CB -0.221 29.272 29.460 0.055 0.000 1.148 264 W HN 0.276 nan 8.180 nan 0.000 0.498 265 E N 0.576 120.637 120.200 -0.232 0.000 2.038 265 E HA -0.302 4.049 4.350 0.002 0.000 0.195 265 E C 2.331 178.792 176.600 -0.232 0.000 1.000 265 E CA 1.868 58.126 56.400 -0.237 0.000 0.803 265 E CB -0.575 29.107 29.700 -0.029 0.000 0.750 265 E HN 0.253 nan 8.360 nan 0.000 0.448 266 L N 0.902 122.055 121.223 -0.117 0.000 2.083 266 L HA -0.155 4.186 4.340 0.002 0.000 0.209 266 L C 2.196 179.023 176.870 -0.072 0.000 1.083 266 L CA 1.454 56.269 54.840 -0.041 0.000 0.752 266 L CB -0.280 41.797 42.059 0.030 0.000 0.899 266 L HN 0.195 nan 8.230 nan 0.000 0.433 267 L N -0.636 120.439 121.223 -0.246 0.000 2.109 267 L HA -0.162 4.179 4.340 0.002 0.000 0.207 267 L C 2.282 178.913 176.870 -0.400 0.000 1.086 267 L CA 1.471 56.056 54.840 -0.425 0.000 0.760 267 L CB -0.591 41.029 42.059 -0.731 0.000 0.910 267 L HN 0.420 nan 8.230 nan 0.000 0.437 268 N N -0.773 117.485 118.700 -0.737 0.000 2.216 268 N HA -0.198 4.543 4.740 0.002 0.000 0.183 268 N C 1.980 177.385 175.510 -0.175 0.000 1.017 268 N CA 0.848 53.560 53.050 -0.563 0.000 0.861 268 N CB 0.129 38.109 38.487 -0.844 0.000 0.986 268 N HN 0.094 nan 8.380 nan 0.000 0.428 269 Q N 0.144 119.865 119.800 -0.132 0.000 2.084 269 Q HA 0.000 4.341 4.340 0.002 0.000 0.202 269 Q C 1.934 178.035 176.000 0.168 0.000 0.978 269 Q CA 1.499 57.329 55.803 0.046 0.000 0.844 269 Q CB -0.663 28.112 28.738 0.062 0.000 0.898 269 Q HN 0.526 nan 8.270 nan 0.000 0.426 270 A N 1.154 124.075 122.820 0.169 0.000 1.969 270 A HA -0.221 4.100 4.320 0.002 0.000 0.218 270 A C 2.001 179.696 177.584 0.186 0.000 1.169 270 A CA 1.680 53.901 52.037 0.307 0.000 0.635 270 A CB -0.456 18.747 19.000 0.338 0.000 0.810 270 A HN 0.577 nan 8.150 nan 0.000 0.445 271 Q N -1.064 118.812 119.800 0.125 0.000 2.137 271 Q HA -0.088 4.253 4.340 0.002 0.000 0.198 271 Q C 1.334 177.352 176.000 0.030 0.000 0.960 271 Q CA 1.113 56.975 55.803 0.098 0.000 0.847 271 Q CB -0.330 28.511 28.738 0.171 0.000 0.915 271 Q HN 0.526 nan 8.270 nan 0.000 0.448 272 E N 0.890 121.083 120.200 -0.013 0.000 2.110 272 E HA -0.173 4.178 4.350 0.002 0.000 0.193 272 E C 1.551 177.996 176.600 -0.258 0.000 0.988 272 E CA 1.408 57.734 56.400 -0.123 0.000 0.804 272 E CB -0.084 29.513 29.700 -0.172 0.000 0.745 272 E HN 0.665 nan 8.360 nan 0.000 0.458 273 H N -1.685 117.205 119.070 -0.301 0.000 2.418 273 H HA 0.095 4.652 4.556 0.002 0.000 0.300 273 H C 0.757 175.688 175.328 -0.662 0.000 1.041 273 H CA 0.864 56.526 56.048 -0.643 0.000 1.364 273 H CB 0.214 29.226 29.762 -1.250 0.000 1.439 273 H HN 0.050 nan 8.280 nan 0.000 0.540 274 F N -0.368 119.662 119.950 0.134 0.000 2.724 274 F HA 0.350 4.878 4.527 0.002 0.000 0.310 274 F C 1.499 177.205 175.800 -0.157 0.000 1.107 274 F CA -0.176 57.817 58.000 -0.012 0.000 1.218 274 F CB -0.018 39.002 39.000 0.035 0.000 1.042 274 F HN 0.061 nan 8.300 nan 0.000 0.540 275 G N 0.265 109.084 108.800 0.031 0.000 2.447 275 G HA2 0.058 4.019 3.960 0.002 0.000 0.269 275 G HA3 0.058 4.019 3.960 0.002 0.000 0.269 275 G C 0.123 175.072 174.900 0.081 0.000 1.455 275 G CA -0.582 44.554 45.100 0.060 0.000 1.061 275 G HN -0.126 nan 8.290 nan 0.000 0.545 276 K N 1.736 122.182 120.400 0.076 0.000 2.366 276 K HA 0.041 4.362 4.320 0.002 0.000 0.279 276 K C -0.377 176.204 176.600 -0.032 0.000 1.098 276 K CA 0.447 56.710 56.287 -0.039 0.000 1.087 276 K CB -0.168 32.211 32.500 -0.203 0.000 0.901 276 K HN 0.488 nan 8.250 nan 0.000 0.463 277 D N 3.022 123.405 120.400 -0.028 0.000 2.812 277 D HA -0.174 4.467 4.640 0.002 0.000 0.237 277 D C 0.462 176.757 176.300 -0.008 0.000 1.162 277 D CA 0.712 54.700 54.000 -0.020 0.000 0.740 277 D CB -0.259 40.527 40.800 -0.023 0.000 1.000 277 D HN 0.516 nan 8.370 nan 0.000 0.416 278 K N -1.051 119.349 120.400 0.001 0.000 2.502 278 K HA 0.139 4.460 4.320 0.002 0.000 0.211 278 K C 0.563 177.176 176.600 0.021 0.000 1.259 278 K CA 0.136 56.420 56.287 -0.006 0.000 0.983 278 K CB 1.390 33.873 32.500 -0.029 0.000 1.054 278 K HN 0.243 nan 8.250 nan 0.000 0.572 279 S N -0.135 115.605 115.700 0.065 0.000 2.570 279 S HA 0.406 4.877 4.470 0.002 0.000 0.270 279 S C -0.269 174.385 174.600 0.091 0.000 1.149 279 S CA -0.576 57.699 58.200 0.125 0.000 0.837 279 S CB 1.452 64.839 63.200 0.311 0.000 1.124 279 S HN -0.117 nan 8.310 nan 0.000 0.465 280 K N 1.721 122.180 120.400 0.098 0.000 2.348 280 K HA 0.247 4.568 4.320 0.002 0.000 0.194 280 K C 1.000 177.643 176.600 0.072 0.000 1.052 280 K CA 0.591 56.915 56.287 0.062 0.000 1.004 280 K CB -0.043 32.491 32.500 0.056 0.000 0.873 280 K HN 0.609 nan 8.250 nan 0.000 0.523 281 E N -0.260 120.019 120.200 0.131 0.000 2.170 281 E HA 0.054 4.405 4.350 0.002 0.000 0.191 281 E C -0.353 176.241 176.600 -0.010 0.000 0.981 281 E CA 0.465 56.949 56.400 0.140 0.000 0.830 281 E CB 0.199 30.059 29.700 0.266 0.000 0.775 281 E HN 0.016 nan 8.360 nan 0.000 0.470 282 F N 0.722 120.510 119.950 -0.271 0.000 2.588 282 F HA 0.375 4.903 4.527 0.002 0.000 0.318 282 F C -1.721 173.914 175.800 -0.275 0.000 1.155 282 F CA -0.974 56.660 58.000 -0.609 0.000 0.967 282 F CB 1.611 39.727 39.000 -1.474 0.000 1.236 282 F HN -0.341 nan 8.300 nan 0.000 0.455 283 Q N 5.714 124.960 119.800 -0.923 0.000 2.348 283 Q HA 0.385 4.726 4.340 0.002 0.000 0.265 283 Q C 0.404 175.738 176.000 -1.109 0.000 0.998 283 Q CA -0.521 54.856 55.803 -0.709 0.000 0.831 283 Q CB 1.892 30.411 28.738 -0.365 0.000 1.251 283 Q HN 0.806 nan 8.270 nan 0.000 0.456 284 L N 1.674 122.308 121.223 -0.982 0.000 2.093 284 L HA 0.023 4.364 4.340 0.002 0.000 0.208 284 L C 0.420 176.769 176.870 -0.867 0.000 1.085 284 L CA 1.737 55.951 54.840 -1.043 0.000 0.755 284 L CB 0.039 41.424 42.059 -1.123 0.000 0.904 284 L HN 0.690 nan 8.230 nan 0.000 0.435 285 F N -0.913 118.865 119.950 -0.287 0.000 2.660 285 F HA 0.322 4.850 4.527 0.002 0.000 0.297 285 F C 0.766 176.465 175.800 -0.169 0.000 1.132 285 F CA -0.177 57.702 58.000 -0.203 0.000 1.372 285 F CB -0.707 38.130 39.000 -0.272 0.000 1.003 285 F HN 0.067 nan 8.300 nan 0.000 0.524 286 S N -2.096 113.543 115.700 -0.101 0.000 2.615 286 S HA 0.760 5.231 4.470 0.002 0.000 0.269 286 S C -0.770 173.753 174.600 -0.128 0.000 1.161 286 S CA -0.868 57.282 58.200 -0.083 0.000 0.817 286 S CB 2.184 65.331 63.200 -0.089 0.000 1.131 286 S HN -0.053 nan 8.310 nan 0.000 0.467 287 S N -0.113 115.544 115.700 -0.071 0.000 2.537 287 S HA 0.670 5.141 4.470 0.002 0.000 0.271 287 S C -2.650 171.916 174.600 -0.057 0.000 1.148 287 S CA -0.993 57.188 58.200 -0.032 0.000 0.868 287 S CB 1.364 64.598 63.200 0.058 0.000 1.115 287 S HN 0.490 nan 8.310 nan 0.000 0.461 288 P HA 0.121 nan 4.420 nan 0.000 0.225 288 P C 0.404 177.534 177.300 -0.285 0.000 1.156 288 P CA 0.943 63.907 63.100 -0.225 0.000 0.787 288 P CB 0.009 31.499 31.700 -0.349 0.000 0.802 289 H N -1.517 117.492 119.070 -0.100 0.000 2.502 289 H HA 0.337 4.894 4.556 0.002 0.000 0.283 289 H C 1.216 176.347 175.328 -0.327 0.000 1.015 289 H CA 0.937 56.861 56.048 -0.207 0.000 1.298 289 H CB -0.014 29.678 29.762 -0.117 0.000 1.411 289 H HN 0.145 nan 8.280 nan 0.000 0.556 290 G N -0.731 108.030 108.800 -0.064 0.000 2.336 290 G HA2 0.112 4.073 3.960 0.002 0.000 0.300 290 G HA3 0.112 4.073 3.960 0.002 0.000 0.300 290 G C -1.539 173.360 174.900 -0.001 0.000 1.375 290 G CA -1.177 43.885 45.100 -0.064 0.000 0.885 290 G HN -0.000 nan 8.290 nan 0.000 0.599 291 K N 0.561 120.971 120.400 0.017 0.000 2.118 291 K HA 0.414 4.735 4.320 0.002 0.000 0.264 291 K C -0.461 176.177 176.600 0.063 0.000 1.000 291 K CA -0.327 55.980 56.287 0.034 0.000 0.929 291 K CB 0.820 33.338 32.500 0.030 0.000 1.021 291 K HN 0.543 nan 8.250 nan 0.000 0.463 292 D N 1.150 121.592 120.400 0.071 0.000 2.701 292 D HA -0.199 4.442 4.640 0.002 0.000 0.235 292 D C -0.555 175.818 176.300 0.122 0.000 1.155 292 D CA 0.915 54.974 54.000 0.099 0.000 0.649 292 D CB -1.312 39.536 40.800 0.080 0.000 1.050 292 D HN 0.375 nan 8.370 nan 0.000 0.425 293 L N 0.230 121.507 121.223 0.090 0.000 2.281 293 L HA 0.282 4.623 4.340 0.002 0.000 0.285 293 L C 1.971 178.832 176.870 -0.015 0.000 1.074 293 L CA -0.506 54.375 54.840 0.069 0.000 0.817 293 L CB 0.705 42.798 42.059 0.056 0.000 1.168 293 L HN 0.181 nan 8.230 nan 0.000 0.434 294 L N 1.302 122.516 121.223 -0.015 0.000 2.848 294 L HA -0.338 4.003 4.340 0.002 0.000 0.400 294 L C -0.327 176.362 176.870 -0.303 0.000 2.308 294 L CA 1.412 56.077 54.840 -0.291 0.000 2.916 294 L CB -1.137 40.425 42.059 -0.829 0.000 1.824 294 L HN 0.396 nan 8.230 nan 0.000 0.807 295 F N -0.398 119.743 119.950 0.318 0.000 2.611 295 F HA 0.544 5.072 4.527 0.002 0.000 0.324 295 F C 0.460 176.413 175.800 0.256 0.000 1.061 295 F CA -1.017 57.246 58.000 0.438 0.000 0.954 295 F CB 0.971 40.233 39.000 0.436 0.000 1.301 295 F HN -0.214 nan 8.300 nan 0.000 0.482 296 K N 0.635 121.233 120.400 0.329 0.000 2.298 296 K HA 0.100 4.421 4.320 0.002 0.000 0.280 296 K C -0.134 176.571 176.600 0.175 0.000 1.032 296 K CA -0.156 56.207 56.287 0.127 0.000 0.958 296 K CB 0.699 33.219 32.500 0.034 0.000 0.978 296 K HN 0.530 nan 8.250 nan 0.000 0.472 297 D N 0.517 120.984 120.400 0.111 0.000 2.263 297 D HA -0.130 4.511 4.640 0.002 0.000 0.208 297 D C 1.394 177.678 176.300 -0.026 0.000 0.971 297 D CA 1.301 55.344 54.000 0.072 0.000 0.867 297 D CB 0.148 40.970 40.800 0.038 0.000 0.929 297 D HN 0.498 nan 8.370 nan 0.000 0.492 298 S N -0.794 114.906 115.700 -0.000 0.000 2.558 298 S HA 0.330 4.801 4.470 0.002 0.000 0.217 298 S C 1.037 175.575 174.600 -0.102 0.000 0.975 298 S CA -0.228 57.971 58.200 -0.001 0.000 0.912 298 S CB 0.082 63.355 63.200 0.121 0.000 0.776 298 S HN 0.208 nan 8.310 nan 0.000 0.526 299 A N 1.280 123.856 122.820 -0.406 0.000 2.466 299 A HA 0.398 4.719 4.320 0.002 0.000 0.238 299 A C 0.648 177.368 177.584 -1.441 0.000 1.074 299 A CA 0.064 51.434 52.037 -1.112 0.000 0.774 299 A CB 0.001 18.263 19.000 -1.230 0.000 1.015 299 A HN 0.516 nan 8.150 nan 0.000 0.498 300 H N -0.300 117.833 119.070 -1.562 0.000 2.729 300 H HA 0.418 4.975 4.556 0.002 0.000 0.263 300 H C 1.108 175.498 175.328 -1.564 0.000 0.961 300 H CA 0.965 56.210 56.048 -1.339 0.000 1.217 300 H CB 0.792 30.025 29.762 -0.881 0.000 1.447 300 H HN 1.032 nan 8.280 nan 0.000 0.496 301 G N -1.319 106.327 108.800 -1.924 0.000 2.356 301 G HA2 0.324 4.285 3.960 0.002 0.000 0.281 301 G HA3 0.324 4.285 3.960 0.002 0.000 0.281 301 G C -1.703 172.513 174.900 -1.139 0.000 1.246 301 G CA -0.872 43.512 45.100 -1.194 0.000 0.889 301 G HN 0.013 nan 8.290 nan 0.000 0.486 302 F N -0.679 119.355 119.950 0.140 0.000 2.640 302 F HA 0.879 5.407 4.527 0.002 0.000 0.324 302 F C 0.001 176.176 175.800 0.624 0.000 1.077 302 F CA -0.968 57.247 58.000 0.358 0.000 0.965 302 F CB 2.266 41.472 39.000 0.344 0.000 1.351 302 F HN 0.320 nan 8.300 nan 0.000 0.487 303 L N 1.550 123.184 121.223 0.686 0.000 2.455 303 L HA 0.418 4.759 4.340 0.002 0.000 0.264 303 L C -0.486 176.434 176.870 0.084 0.000 0.968 303 L CA -1.072 53.943 54.840 0.292 0.000 0.827 303 L CB 2.247 44.429 42.059 0.206 0.000 1.317 303 L HN 0.487 nan 8.230 nan 0.000 0.407 304 K N 1.275 121.420 120.400 -0.424 0.000 2.258 304 K HA 0.381 4.702 4.320 0.002 0.000 0.264 304 K C -0.758 175.770 176.600 -0.119 0.000 1.007 304 K CA -0.289 55.783 56.287 -0.359 0.000 0.941 304 K CB 1.632 33.654 32.500 -0.797 0.000 0.966 304 K HN 0.289 nan 8.250 nan 0.000 0.480 305 V N 4.740 124.625 119.914 -0.049 0.000 2.567 305 V HA 0.177 4.298 4.120 0.002 0.000 0.289 305 V C -2.078 174.005 176.094 -0.018 0.000 1.049 305 V CA -1.914 60.384 62.300 -0.004 0.000 0.969 305 V CB 1.224 32.991 31.823 -0.094 0.000 0.995 305 V HN 0.721 nan 8.190 nan 0.000 0.471 306 P HA 0.128 nan 4.420 nan 0.000 0.262 306 P C -2.522 174.784 177.300 0.010 0.000 1.182 306 P CA -0.550 62.559 63.100 0.016 0.000 0.761 306 P CB -0.147 31.584 31.700 0.053 0.000 0.795 307 P HA 0.056 nan 4.420 nan 0.000 0.267 307 P C -0.387 176.924 177.300 0.018 0.000 1.201 307 P CA 0.195 63.297 63.100 0.003 0.000 0.775 307 P CB 0.283 31.983 31.700 -0.000 0.000 0.854 308 R N 0.312 120.825 120.500 0.021 0.000 3.079 308 R HA -0.169 4.172 4.340 0.002 0.000 0.254 308 R C -0.620 175.708 176.300 0.046 0.000 0.900 308 R CA 0.868 56.987 56.100 0.032 0.000 0.641 308 R CB -1.767 28.552 30.300 0.030 0.000 1.307 308 R HN 0.471 nan 8.270 nan 0.000 0.477 309 M N 1.053 120.682 119.600 0.048 0.000 2.326 309 M HA 0.257 4.738 4.480 0.002 0.000 0.292 309 M C -0.642 175.703 176.300 0.075 0.000 1.081 309 M CA -1.029 54.314 55.300 0.072 0.000 0.919 309 M CB 2.346 34.997 32.600 0.084 0.000 1.634 309 M HN 0.199 nan 8.290 nan 0.000 0.451 310 D N 1.525 121.991 120.400 0.109 0.000 2.384 310 D HA 0.614 5.255 4.640 0.002 0.000 0.250 310 D C 0.864 177.230 176.300 0.109 0.000 1.029 310 D CA -0.706 53.378 54.000 0.141 0.000 0.990 310 D CB 0.851 41.786 40.800 0.225 0.000 1.175 310 D HN 0.568 nan 8.370 nan 0.000 0.532 311 A N 0.402 123.274 122.820 0.087 0.000 1.917 311 A HA -0.270 4.051 4.320 0.002 0.000 0.219 311 A C 1.895 179.482 177.584 0.006 0.000 1.182 311 A CA 1.802 53.883 52.037 0.073 0.000 0.633 311 A CB -0.836 18.216 19.000 0.086 0.000 0.819 311 A HN 0.612 nan 8.150 nan 0.000 0.448 312 K N -1.079 119.173 120.400 -0.246 0.000 2.020 312 K HA -0.166 4.155 4.320 0.002 0.000 0.212 312 K C 2.138 178.758 176.600 0.033 0.000 1.050 312 K CA 2.089 58.296 56.287 -0.134 0.000 0.929 312 K CB -0.300 32.079 32.500 -0.201 0.000 0.714 312 K HN 0.574 nan 8.250 nan 0.000 0.443 313 M N -1.043 118.599 119.600 0.071 0.000 2.132 313 M HA -0.164 4.317 4.480 0.002 0.000 0.263 313 M C 2.088 178.481 176.300 0.155 0.000 1.065 313 M CA 1.358 56.725 55.300 0.110 0.000 1.122 313 M CB -0.339 32.330 32.600 0.116 0.000 1.365 313 M HN 0.135 nan 8.290 nan 0.000 0.411 314 Y N 1.360 121.699 120.300 0.066 0.000 2.224 314 Y HA -0.137 4.414 4.550 0.002 0.000 0.289 314 Y C 1.898 177.910 175.900 0.188 0.000 1.146 314 Y CA 1.522 59.703 58.100 0.135 0.000 1.182 314 Y CB -0.179 38.363 38.460 0.136 0.000 0.983 314 Y HN 0.091 nan 8.280 nan 0.000 0.524 315 L N -0.887 120.414 121.223 0.130 0.000 2.209 315 L HA 0.183 4.524 4.340 0.002 0.000 0.207 315 L C 1.091 177.981 176.870 0.034 0.000 1.094 315 L CA 0.535 55.389 54.840 0.024 0.000 0.790 315 L CB -0.916 41.186 42.059 0.071 0.000 0.932 315 L HN 0.350 nan 8.230 nan 0.000 0.447 316 G N -0.803 108.026 108.800 0.049 0.000 2.719 316 G HA2 -0.314 3.647 3.960 0.002 0.000 0.686 316 G HA3 -0.314 3.647 3.960 0.002 0.000 0.686 316 G C -0.019 174.893 174.900 0.021 0.000 1.201 316 G CA -0.059 45.061 45.100 0.033 0.000 0.768 316 G HN 0.323 nan 8.290 nan 0.000 0.629 317 Y N -0.199 120.125 120.300 0.039 0.000 2.333 317 Y HA 0.022 4.573 4.550 0.001 0.000 0.290 317 Y C 2.104 178.009 175.900 0.008 0.000 1.144 317 Y CA 2.218 60.328 58.100 0.016 0.000 1.228 317 Y CB -0.261 38.203 38.460 0.007 0.000 0.985 317 Y HN 0.656 nan 8.280 nan 0.000 0.542 318 E N -0.184 119.488 120.200 -0.879 0.000 2.076 318 E HA -0.130 4.221 4.350 0.002 0.000 0.190 318 E C 1.810 178.273 176.600 -0.228 0.000 0.979 318 E CA 1.269 57.335 56.400 -0.556 0.000 0.807 318 E CB -0.705 28.684 29.700 -0.518 0.000 0.761 318 E HN 0.622 nan 8.360 nan 0.000 0.454 319 Y N 1.373 121.543 120.300 -0.216 0.000 2.145 319 Y HA -0.248 4.304 4.550 0.002 0.000 0.286 319 Y C 2.064 177.848 175.900 -0.193 0.000 1.145 319 Y CA 1.325 59.333 58.100 -0.152 0.000 1.148 319 Y CB -0.271 38.120 38.460 -0.115 0.000 0.981 319 Y HN -0.136 nan 8.280 nan 0.000 0.507 320 V N -0.570 119.265 119.914 -0.133 0.000 2.332 320 V HA -0.341 3.780 4.120 0.002 0.000 0.248 320 V C 2.251 178.157 176.094 -0.313 0.000 1.055 320 V CA 2.425 64.554 62.300 -0.284 0.000 1.038 320 V CB -1.256 30.485 31.823 -0.137 0.000 0.651 320 V HN 0.469 nan 8.190 nan 0.000 0.450 321 T N 0.314 114.759 114.554 -0.183 0.000 2.821 321 T HA -0.117 4.234 4.350 0.002 0.000 0.267 321 T C 2.106 176.679 174.700 -0.211 0.000 1.046 321 T CA 1.507 63.528 62.100 -0.132 0.000 1.139 321 T CB -0.418 68.431 68.868 -0.031 0.000 0.871 321 T HN 0.580 nan 8.240 nan 0.000 0.454 322 A N 1.334 123.988 122.820 -0.277 0.000 1.865 322 A HA -0.074 4.247 4.320 0.002 0.000 0.217 322 A C 2.305 179.675 177.584 -0.357 0.000 1.191 322 A CA 1.558 53.410 52.037 -0.307 0.000 0.623 322 A CB -0.853 17.934 19.000 -0.354 0.000 0.826 322 A HN 0.555 nan 8.150 nan 0.000 0.444 323 I N -1.324 118.957 120.570 -0.481 0.000 2.252 323 I HA -0.219 3.952 4.170 0.002 0.000 0.245 323 I C 2.600 178.538 176.117 -0.297 0.000 1.102 323 I CA 1.103 62.152 61.300 -0.418 0.000 1.385 323 I CB -0.173 37.498 38.000 -0.549 0.000 1.064 323 I HN 0.248 nan 8.210 nan 0.000 0.414 324 R N 0.860 121.179 120.500 -0.301 0.000 2.073 324 R HA -0.162 4.179 4.340 0.002 0.000 0.234 324 R C 1.993 178.174 176.300 -0.197 0.000 1.134 324 R CA 1.656 57.654 56.100 -0.171 0.000 0.952 324 R CB -1.034 29.196 30.300 -0.118 0.000 0.850 324 R HN 0.469 nan 8.270 nan 0.000 0.433 325 N N 1.134 119.682 118.700 -0.254 0.000 2.043 325 N HA -0.144 4.597 4.740 0.002 0.000 0.193 325 N C 1.996 177.109 175.510 -0.662 0.000 1.037 325 N CA 1.164 53.970 53.050 -0.406 0.000 0.851 325 N CB -0.575 37.706 38.487 -0.343 0.000 1.027 325 N HN 0.168 nan 8.380 nan 0.000 0.422 326 L N 0.467 121.384 121.223 -0.510 0.000 2.127 326 L HA -0.106 4.235 4.340 0.002 0.000 0.211 326 L C 2.328 179.037 176.870 -0.268 0.000 1.089 326 L CA 1.107 55.694 54.840 -0.421 0.000 0.757 326 L CB -0.233 41.690 42.059 -0.227 0.000 0.899 326 L HN 0.200 nan 8.230 nan 0.000 0.434 327 R N -0.264 120.122 120.500 -0.190 0.000 2.127 327 R HA -0.051 4.290 4.340 0.002 0.000 0.217 327 R C 1.830 178.085 176.300 -0.076 0.000 1.074 327 R CA 0.880 56.929 56.100 -0.085 0.000 0.991 327 R CB 0.086 30.381 30.300 -0.008 0.000 0.895 327 R HN 0.480 nan 8.270 nan 0.000 0.450 328 E N -0.797 119.334 120.200 -0.114 0.000 2.340 328 E HA 0.099 4.450 4.350 0.002 0.000 0.198 328 E C 0.759 177.316 176.600 -0.073 0.000 0.961 328 E CA 0.372 56.733 56.400 -0.065 0.000 0.905 328 E CB 0.593 30.272 29.700 -0.034 0.000 0.884 328 E HN 0.390 nan 8.360 nan 0.000 0.491 329 G N 2.214 110.900 108.800 -0.191 0.000 2.225 329 G HA2 -0.273 3.688 3.960 0.002 0.000 0.267 329 G HA3 -0.273 3.688 3.960 0.002 0.000 0.267 329 G C 0.110 175.093 174.900 0.139 0.000 1.024 329 G CA 0.817 45.880 45.100 -0.062 0.000 0.784 329 G HN 0.196 nan 8.290 nan 0.000 0.507 330 T N 0.413 115.006 114.554 0.067 0.000 2.753 330 T HA 0.456 4.807 4.350 0.002 0.000 0.297 330 T C 0.202 174.965 174.700 0.105 0.000 0.981 330 T CA -0.182 61.967 62.100 0.082 0.000 0.956 330 T CB 1.114 70.004 68.868 0.037 0.000 0.936 330 T HN 0.345 nan 8.240 nan 0.000 0.463 331 c N 6.975 125.634 118.600 0.099 0.000 2.298 331 c HA 0.506 5.077 4.570 0.002 0.000 0.323 331 c C -1.487 172.621 174.090 0.031 0.000 1.284 331 c CA -1.689 54.677 56.329 0.063 0.000 1.577 331 c CB 0.324 42.849 42.510 0.025 0.000 2.249 331 c HN 0.706 nan 8.230 nan 0.000 0.497 332 P HA 0.138 nan 4.420 nan 0.000 0.271 332 P C 0.054 177.358 177.300 0.007 0.000 1.216 332 P CA 0.285 63.394 63.100 0.015 0.000 0.771 332 P CB 0.669 32.378 31.700 0.014 0.000 0.864 333 E N 2.521 122.725 120.200 0.006 0.000 2.422 333 E HA 0.177 4.528 4.350 0.002 0.000 0.260 333 E C -0.357 176.244 176.600 0.001 0.000 1.108 333 E CA -0.501 55.900 56.400 0.002 0.000 0.943 333 E CB 0.438 30.140 29.700 0.003 0.000 0.961 333 E HN 0.489 nan 8.360 nan 0.000 0.443 334 A N 2.751 125.570 122.820 -0.001 0.000 2.371 334 A HA 0.277 4.598 4.320 0.002 0.000 0.257 334 A C -1.382 176.202 177.584 -0.000 0.000 1.089 334 A CA -1.155 50.882 52.037 -0.001 0.000 0.794 334 A CB -0.006 18.992 19.000 -0.003 0.000 1.029 334 A HN 0.636 nan 8.150 nan 0.000 0.488 335 P HA -0.116 nan 4.420 nan 0.000 0.226 335 P C 0.973 178.273 177.300 0.000 0.000 1.146 335 P CA 1.829 64.929 63.100 0.000 0.000 0.773 335 P CB 0.147 31.847 31.700 -0.000 0.000 0.772 336 T N -2.849 111.705 114.554 -0.000 0.000 3.054 336 T HA 0.158 4.509 4.350 0.002 0.000 0.255 336 T C -0.339 174.361 174.700 0.000 0.000 1.035 336 T CA -0.204 61.895 62.100 0.000 0.000 0.941 336 T CB -0.296 68.572 68.868 -0.000 0.000 1.026 336 T HN -0.090 nan 8.240 nan 0.000 0.533 337 D N 0.000 120.400 120.400 0.000 0.000 6.856 337 D HA 0.000 4.641 4.640 0.002 0.000 0.175 337 D CA 0.000 54.000 54.000 0.000 0.000 0.868 337 D CB 0.000 40.800 40.800 0.001 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683