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 2bis_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMKVLLLG FEFLPVKVGG LAEALTAISE ALASLGHEVL VFTPSHGRFQ DATA SEQUENCE GEEIGKIRVF GEEVQVKVSY EERGNLRIYR IGGGLLDSED VYGPGWDGLI DATA SEQUENCE RKAVTFGRAS VLLLNDLLRE EPLPDVVHFH DWHTVFAGAL IKKYFKIPAV DATA SEQUENCE FTIHRLNKSK LPAFYFHEAG LSELAPYPDI DPEHTGGYIA DIVTTVSRGY DATA SEQUENCE LIDEWGFFRN FEGKITYVFN GIDcSFWNES YLTGSRDERK KSLLSKFGMD DATA SEQUENCE EGVTFMFIGR FDRGQKGVDV LLKAIEILSS KKEFQEMRFI IIGKGDPELE DATA SEQUENCE GWARSLEEKH GNVKVITEML SREFVRELYG SVDFVIIPSY FEPFGLVALE DATA SEQUENCE AMcLGAIPIA SAVGGLRDII TNETGILVKA GDPGELANAI LKALELSRSD DATA SEQUENCE LSKFRENCKK RAMSFSWEKS AERYVKAYTG SIDRAFDFIL 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -2 G C 0.000 174.968 174.900 0.113 0.000 0.946 -2 G CA 0.000 45.162 45.100 0.104 0.000 0.502 -1 S N -0.640 115.133 115.700 0.121 0.000 2.421 -1 S HA 0.094 4.570 4.470 0.010 0.000 0.224 -1 S C 0.978 175.692 174.600 0.189 0.000 1.035 -1 S CA 0.435 58.715 58.200 0.133 0.000 0.953 -1 S CB -0.203 63.051 63.200 0.089 0.000 0.810 -1 S HN 0.696 nan 8.310 nan 0.000 0.497 0 H N 2.903 122.005 119.070 0.053 0.000 2.928 0 H HA 0.446 5.008 4.556 0.010 0.000 0.338 0 H C -0.043 175.402 175.328 0.194 0.000 1.047 0 H CA 0.527 56.609 56.048 0.057 0.000 1.435 0 H CB 0.263 30.032 29.762 0.012 0.000 1.428 0 H HN 0.510 nan 8.280 nan 0.000 0.590 1 M N 2.354 121.869 119.600 -0.142 0.000 2.664 1 M HA 0.418 4.904 4.480 0.010 0.000 0.279 1 M C -1.423 174.714 176.300 -0.272 0.000 1.275 1 M CA -1.212 53.998 55.300 -0.150 0.000 0.829 1 M CB 2.188 34.795 32.600 0.013 0.000 1.727 1 M HN 0.412 nan 8.290 nan 0.000 0.459 2 K N 1.605 121.913 120.400 -0.153 0.000 2.367 2 K HA 0.630 4.955 4.320 0.010 0.000 0.263 2 K C -1.825 174.692 176.600 -0.139 0.000 1.000 2 K CA -0.535 55.687 56.287 -0.109 0.000 0.891 2 K CB 1.503 33.973 32.500 -0.049 0.000 1.117 2 K HN 0.648 nan 8.250 nan 0.000 0.443 3 V N 5.492 125.321 119.914 -0.140 0.000 2.370 3 V HA 0.267 4.393 4.120 0.010 0.000 0.279 3 V C -0.413 175.584 176.094 -0.162 0.000 1.029 3 V CA -1.043 61.127 62.300 -0.216 0.000 0.870 3 V CB 1.128 32.834 31.823 -0.193 0.000 0.984 3 V HN 0.603 nan 8.190 nan 0.000 0.451 4 L N 6.574 127.670 121.223 -0.211 0.000 2.261 4 L HA 0.536 4.882 4.340 0.010 0.000 0.289 4 L C -0.603 176.174 176.870 -0.156 0.000 1.059 4 L CA 0.181 54.864 54.840 -0.261 0.000 0.816 4 L CB 0.800 42.616 42.059 -0.404 0.000 1.191 4 L HN 0.669 nan 8.230 nan 0.000 0.431 5 L N 6.193 127.357 121.223 -0.099 0.000 2.287 5 L HA 0.522 4.868 4.340 0.010 0.000 0.287 5 L C -1.111 175.808 176.870 0.082 0.000 1.022 5 L CA -0.462 54.402 54.840 0.040 0.000 0.814 5 L CB 0.989 43.082 42.059 0.057 0.000 1.217 5 L HN 0.589 nan 8.230 nan 0.000 0.420 6 L N 5.539 126.906 121.223 0.240 0.000 2.276 6 L HA 0.668 5.014 4.340 0.010 0.000 0.286 6 L C 0.242 177.370 176.870 0.429 0.000 1.024 6 L CA -0.490 54.581 54.840 0.385 0.000 0.826 6 L CB 1.163 43.495 42.059 0.454 0.000 1.211 6 L HN 0.678 nan 8.230 nan 0.000 0.422 7 G N 0.787 109.772 108.800 0.309 0.000 2.591 7 G HA2 0.446 4.412 3.960 0.010 0.000 0.306 7 G HA3 0.446 4.412 3.960 0.010 0.000 0.306 7 G C -0.564 174.418 174.900 0.137 0.000 1.334 7 G CA -0.328 44.910 45.100 0.230 0.000 0.981 7 G HN 0.456 nan 8.290 nan 0.000 0.491 8 F N 0.369 120.304 119.950 -0.026 0.000 2.710 8 F HA 0.243 4.776 4.527 0.009 0.000 0.298 8 F C 1.049 176.803 175.800 -0.077 0.000 1.137 8 F CA 0.295 58.186 58.000 -0.182 0.000 1.444 8 F CB 0.476 39.373 39.000 -0.170 0.000 1.111 8 F HN 0.584 nan 8.300 nan 0.000 0.580 9 E N -1.147 119.113 120.200 0.100 0.000 2.321 9 E HA 0.450 4.805 4.350 0.010 0.000 0.278 9 E C -1.575 175.109 176.600 0.141 0.000 0.902 9 E CA -0.842 55.605 56.400 0.079 0.000 0.758 9 E CB 2.058 31.770 29.700 0.020 0.000 1.213 9 E HN -0.001 nan 8.360 nan 0.000 0.426 10 F N 1.692 121.622 119.950 -0.034 0.000 2.641 10 F HA 0.392 4.925 4.527 0.010 0.000 0.308 10 F C -1.642 174.148 175.800 -0.017 0.000 1.105 10 F CA -1.266 56.705 58.000 -0.048 0.000 0.964 10 F CB 1.417 40.384 39.000 -0.055 0.000 1.294 10 F HN 0.461 nan 8.300 nan 0.000 0.442 11 L N 5.968 127.001 121.223 -0.316 0.000 2.485 11 L HA 0.249 4.594 4.340 0.010 0.000 0.275 11 L C -1.517 175.445 176.870 0.153 0.000 1.207 11 L CA -1.374 53.398 54.840 -0.113 0.000 0.855 11 L CB 0.093 42.006 42.059 -0.243 0.000 1.114 11 L HN 0.425 nan 8.230 nan 0.000 0.485 12 P HA 0.015 nan 4.420 nan 0.000 0.257 12 P C 0.087 177.412 177.300 0.041 0.000 1.281 12 P CA 0.170 63.308 63.100 0.062 0.000 0.826 12 P CB 0.321 32.056 31.700 0.058 0.000 1.237 13 V N 1.541 121.507 119.914 0.087 0.000 2.071 13 V HA 0.077 4.202 4.120 0.010 0.000 0.254 13 V C 0.891 176.986 176.094 0.002 0.000 1.456 13 V CA -0.282 62.050 62.300 0.052 0.000 1.383 13 V CB -1.377 30.522 31.823 0.127 0.000 1.433 13 V HN 0.076 nan 8.190 nan 0.000 0.499 14 K N 1.411 121.802 120.400 -0.015 0.000 2.469 14 K HA 0.273 4.599 4.320 0.010 0.000 0.274 14 K C 0.403 177.000 176.600 -0.005 0.000 0.983 14 K CA -0.044 56.234 56.287 -0.016 0.000 0.974 14 K CB 1.297 33.787 32.500 -0.017 0.000 0.913 14 K HN 0.283 nan 8.250 nan 0.000 0.493 15 V N 0.652 120.582 119.914 0.026 0.000 3.570 15 V HA 0.107 4.233 4.120 0.010 0.000 0.193 15 V C 0.736 176.871 176.094 0.069 0.000 1.386 15 V CA 0.755 63.092 62.300 0.062 0.000 1.285 15 V CB 0.486 32.397 31.823 0.147 0.000 1.237 15 V HN 0.926 nan 8.190 nan 0.000 0.553 16 G N -0.555 108.293 108.800 0.079 0.000 3.039 16 G HA2 0.488 4.454 3.960 0.010 0.000 0.159 16 G HA3 0.488 4.454 3.960 0.010 0.000 0.159 16 G C 0.889 175.817 174.900 0.046 0.000 1.284 16 G CA 0.420 45.555 45.100 0.059 0.000 0.996 16 G HN 0.441 nan 8.290 nan 0.000 0.592 17 G N -0.770 108.062 108.800 0.053 0.000 2.838 17 G HA2 0.161 4.127 3.960 0.010 0.000 0.210 17 G HA3 0.161 4.127 3.960 0.010 0.000 0.210 17 G C 1.561 176.478 174.900 0.029 0.000 1.153 17 G CA 0.511 45.645 45.100 0.056 0.000 0.778 17 G HN 0.348 nan 8.290 nan 0.000 0.539 18 L N 1.679 122.910 121.223 0.013 0.000 2.043 18 L HA -0.022 4.324 4.340 0.010 0.000 0.212 18 L C 3.014 179.820 176.870 -0.107 0.000 1.075 18 L CA 2.190 56.992 54.840 -0.063 0.000 0.752 18 L CB -0.651 41.375 42.059 -0.055 0.000 0.891 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 A N -0.738 122.038 122.820 -0.073 0.000 1.869 19 A HA -0.347 3.979 4.320 0.010 0.000 0.218 19 A C 2.304 179.732 177.584 -0.261 0.000 1.203 19 A CA 2.181 54.134 52.037 -0.139 0.000 0.638 19 A CB -0.995 17.955 19.000 -0.082 0.000 0.831 19 A HN 0.555 nan 8.150 nan 0.000 0.450 20 E N -0.525 119.570 120.200 -0.174 0.000 2.118 20 E HA -0.082 4.274 4.350 0.010 0.000 0.195 20 E C 2.089 178.544 176.600 -0.242 0.000 0.992 20 E CA 1.408 57.696 56.400 -0.188 0.000 0.804 20 E CB -0.328 29.339 29.700 -0.055 0.000 0.741 20 E HN 0.558 nan 8.360 nan 0.000 0.458 21 A N 0.324 123.058 122.820 -0.143 0.000 1.858 21 A HA -0.144 4.182 4.320 0.010 0.000 0.216 21 A C 2.192 179.545 177.584 -0.384 0.000 1.190 21 A CA 1.310 53.270 52.037 -0.129 0.000 0.617 21 A CB -0.697 18.384 19.000 0.134 0.000 0.827 21 A HN 0.301 nan 8.150 nan 0.000 0.443 22 L N -0.571 120.447 121.223 -0.342 0.000 2.141 22 L HA -0.135 4.210 4.340 0.010 0.000 0.209 22 L C 2.678 179.285 176.870 -0.438 0.000 1.094 22 L CA 1.645 56.262 54.840 -0.372 0.000 0.763 22 L CB -0.963 40.932 42.059 -0.273 0.000 0.908 22 L HN 0.360 nan 8.230 nan 0.000 0.437 23 T N -0.018 114.099 114.554 -0.729 0.000 2.821 23 T HA -0.118 4.238 4.350 0.010 0.000 0.267 23 T C 2.033 176.432 174.700 -0.501 0.000 1.046 23 T CA 1.236 62.822 62.100 -0.856 0.000 1.139 23 T CB -0.135 68.178 68.868 -0.924 0.000 0.871 23 T HN 0.438 nan 8.240 nan 0.000 0.454 24 A N 1.130 123.558 122.820 -0.654 0.000 1.897 24 A HA 0.073 4.398 4.320 0.010 0.000 0.215 24 A C 2.266 179.418 177.584 -0.721 0.000 1.181 24 A CA 0.913 52.431 52.037 -0.865 0.000 0.620 24 A CB -0.700 17.296 19.000 -1.673 0.000 0.821 24 A HN 0.480 nan 8.150 nan 0.000 0.443 25 I N -0.100 120.059 120.570 -0.684 0.000 2.163 25 I HA -0.263 3.913 4.170 0.010 0.000 0.243 25 I C 2.747 178.837 176.117 -0.045 0.000 1.085 25 I CA 1.553 62.730 61.300 -0.204 0.000 1.347 25 I CB -0.347 37.604 38.000 -0.082 0.000 1.044 25 I HN 0.226 nan 8.210 nan 0.000 0.408 26 S N 0.201 115.868 115.700 -0.054 0.000 2.359 26 S HA -0.237 4.238 4.470 0.010 0.000 0.224 26 S C 1.913 176.550 174.600 0.062 0.000 1.035 26 S CA 1.596 59.836 58.200 0.065 0.000 1.018 26 S CB -0.337 62.977 63.200 0.189 0.000 0.876 26 S HN 0.472 nan 8.310 nan 0.000 0.448 27 E N 1.039 121.237 120.200 -0.003 0.000 2.072 27 E HA -0.047 4.308 4.350 0.010 0.000 0.191 27 E C 2.397 179.027 176.600 0.051 0.000 0.985 27 E CA 0.901 57.310 56.400 0.014 0.000 0.801 27 E CB -0.264 29.411 29.700 -0.040 0.000 0.750 27 E HN 0.498 nan 8.360 nan 0.000 0.452 28 A N 1.063 123.911 122.820 0.047 0.000 1.940 28 A HA -0.180 4.146 4.320 0.010 0.000 0.219 28 A C 2.096 179.782 177.584 0.171 0.000 1.176 28 A CA 1.026 53.144 52.037 0.136 0.000 0.631 28 A CB -0.385 18.744 19.000 0.215 0.000 0.814 28 A HN 0.131 nan 8.150 nan 0.000 0.446 29 L N -0.535 120.790 121.223 0.171 0.000 2.027 29 L HA -0.018 4.327 4.340 0.010 0.000 0.206 29 L C 2.886 179.897 176.870 0.235 0.000 1.074 29 L CA 1.889 56.862 54.840 0.223 0.000 0.745 29 L CB -1.141 41.039 42.059 0.202 0.000 0.898 29 L HN 0.382 nan 8.230 nan 0.000 0.433 30 A N -1.928 120.992 122.820 0.166 0.000 1.972 30 A HA -0.182 4.143 4.320 0.010 0.000 0.219 30 A C 2.453 180.112 177.584 0.125 0.000 1.169 30 A CA 1.905 54.028 52.037 0.143 0.000 0.635 30 A CB -0.696 18.367 19.000 0.104 0.000 0.810 30 A HN 0.447 nan 8.150 nan 0.000 0.446 31 S N -0.419 115.352 115.700 0.119 0.000 2.423 31 S HA 0.000 4.476 4.470 0.010 0.000 0.231 31 S C 1.494 176.152 174.600 0.098 0.000 1.014 31 S CA 0.953 59.213 58.200 0.100 0.000 0.965 31 S CB -0.339 62.922 63.200 0.101 0.000 0.785 31 S HN 0.526 nan 8.310 nan 0.000 0.495 32 L N 0.672 121.975 121.223 0.133 0.000 2.610 32 L HA 0.133 4.479 4.340 0.010 0.000 0.232 32 L C 1.645 178.485 176.870 -0.049 0.000 1.149 32 L CA 0.488 55.385 54.840 0.095 0.000 0.872 32 L CB -0.416 41.778 42.059 0.224 0.000 0.992 32 L HN 0.495 nan 8.230 nan 0.000 0.447 33 G N -1.110 107.689 108.800 -0.003 0.000 2.141 33 G HA2 -0.252 3.714 3.960 0.010 0.000 0.231 33 G HA3 -0.252 3.714 3.960 0.010 0.000 0.231 33 G C 0.001 174.908 174.900 0.012 0.000 0.984 33 G CA -0.352 44.743 45.100 -0.008 0.000 0.660 33 G HN 0.476 nan 8.290 nan 0.000 0.525 34 H N 0.340 119.482 119.070 0.120 0.000 2.511 34 H HA 0.537 5.099 4.556 0.010 0.000 0.346 34 H C 0.341 175.690 175.328 0.035 0.000 1.128 34 H CA 0.036 56.081 56.048 -0.006 0.000 1.342 34 H CB 1.170 30.936 29.762 0.006 0.000 1.470 34 H HN 0.324 nan 8.280 nan 0.000 0.546 35 E N 2.646 122.895 120.200 0.081 0.000 2.130 35 E HA 0.285 4.641 4.350 0.010 0.000 0.284 35 E C -1.280 175.369 176.600 0.082 0.000 1.018 35 E CA -0.594 55.885 56.400 0.131 0.000 0.817 35 E CB 0.578 30.383 29.700 0.175 0.000 1.078 35 E HN 0.280 nan 8.360 nan 0.000 0.396 36 V N 6.684 126.657 119.914 0.099 0.000 2.409 36 V HA 0.329 4.455 4.120 0.010 0.000 0.291 36 V C -0.152 175.991 176.094 0.083 0.000 1.020 36 V CA -0.794 61.551 62.300 0.075 0.000 0.848 36 V CB 1.159 33.039 31.823 0.096 0.000 0.990 36 V HN 0.613 nan 8.190 nan 0.000 0.430 37 L N 5.095 126.353 121.223 0.058 0.000 2.329 37 L HA 0.768 5.114 4.340 0.010 0.000 0.279 37 L C -0.689 176.214 176.870 0.055 0.000 1.014 37 L CA -0.870 54.048 54.840 0.129 0.000 0.814 37 L CB 1.802 43.932 42.059 0.118 0.000 1.257 37 L HN 0.301 nan 8.230 nan 0.000 0.424 38 V N 2.803 122.794 119.914 0.129 0.000 2.495 38 V HA 0.481 4.607 4.120 0.010 0.000 0.298 38 V C -0.612 175.670 176.094 0.314 0.000 1.031 38 V CA -0.378 61.933 62.300 0.019 0.000 0.871 38 V CB 1.982 33.588 31.823 -0.362 0.000 0.988 38 V HN 0.367 nan 8.190 nan 0.000 0.432 39 F N 2.390 122.338 119.950 -0.002 0.000 2.444 39 F HA 0.760 5.293 4.527 0.010 0.000 0.342 39 F C 0.428 176.311 175.800 0.137 0.000 1.121 39 F CA -0.777 57.261 58.000 0.062 0.000 0.997 39 F CB 1.895 40.922 39.000 0.044 0.000 1.130 39 F HN 0.450 nan 8.300 nan 0.000 0.454 40 T N 4.557 119.230 114.554 0.197 0.000 2.894 40 T HA 0.584 4.940 4.350 0.010 0.000 0.309 40 T C -2.906 171.688 174.700 -0.176 0.000 1.208 40 T CA -1.977 60.100 62.100 -0.039 0.000 1.016 40 T CB 2.249 71.042 68.868 -0.124 0.000 1.192 40 T HN 0.099 nan 8.240 nan 0.000 0.491 41 P HA 0.219 nan 4.420 nan 0.000 0.274 41 P C 0.452 177.406 177.300 -0.577 0.000 1.246 41 P CA -0.279 62.427 63.100 -0.658 0.000 0.795 41 P CB 0.521 31.483 31.700 -1.231 0.000 1.006 42 S N -0.064 115.413 115.700 -0.373 0.000 2.425 42 S HA -0.100 4.376 4.470 0.010 0.000 0.225 42 S C 0.584 175.178 174.600 -0.009 0.000 1.024 42 S CA 0.456 58.620 58.200 -0.060 0.000 0.951 42 S CB -1.018 62.236 63.200 0.089 0.000 0.796 42 S HN 0.510 nan 8.310 nan 0.000 0.498 43 H N 1.048 120.087 119.070 -0.052 0.000 2.899 43 H HA -0.140 4.422 4.556 0.010 0.000 0.282 43 H C 1.201 176.510 175.328 -0.032 0.000 1.198 43 H CA 0.753 56.755 56.048 -0.076 0.000 1.140 43 H CB -2.113 27.579 29.762 -0.117 0.000 1.317 43 H HN 0.999 nan 8.280 nan 0.000 0.375 44 G N 0.233 109.071 108.800 0.063 0.000 2.225 44 G HA2 -0.395 3.571 3.960 0.010 0.000 0.267 44 G HA3 -0.395 3.571 3.960 0.010 0.000 0.267 44 G C 1.246 176.152 174.900 0.010 0.000 1.024 44 G CA 0.701 45.824 45.100 0.039 0.000 0.784 44 G HN 0.466 nan 8.290 nan 0.000 0.507 45 R N -1.377 119.134 120.500 0.017 0.000 2.280 45 R HA 0.313 4.659 4.340 0.010 0.000 0.195 45 R C 0.214 176.249 176.300 -0.443 0.000 0.935 45 R CA 0.544 56.526 56.100 -0.195 0.000 1.033 45 R CB 0.158 30.312 30.300 -0.243 0.000 0.964 45 R HN 0.449 nan 8.270 nan 0.000 0.489 46 F N -0.141 119.793 119.950 -0.026 0.000 2.576 46 F HA 0.412 4.945 4.527 0.010 0.000 0.313 46 F C 0.094 175.876 175.800 -0.030 0.000 1.078 46 F CA -1.057 56.926 58.000 -0.029 0.000 0.921 46 F CB 1.783 40.761 39.000 -0.036 0.000 1.232 46 F HN -0.313 nan 8.300 nan 0.000 0.459 47 Q N 1.009 120.902 119.800 0.155 0.000 2.316 47 Q HA 0.698 5.044 4.340 0.010 0.000 0.264 47 Q C -0.297 175.750 176.000 0.080 0.000 0.987 47 Q CA -0.596 55.260 55.803 0.089 0.000 0.852 47 Q CB 2.015 30.780 28.738 0.044 0.000 1.287 47 Q HN 0.955 nan 8.270 nan 0.000 0.448 48 G N 2.245 111.072 108.800 0.045 0.000 2.601 48 G HA2 0.345 4.310 3.960 0.010 0.000 0.317 48 G HA3 0.345 4.310 3.960 0.010 0.000 0.317 48 G C -1.050 173.856 174.900 0.010 0.000 1.246 48 G CA -0.577 44.537 45.100 0.023 0.000 1.012 48 G HN 0.618 nan 8.290 nan 0.000 0.494 49 E N 0.875 121.077 120.200 0.003 0.000 2.344 49 E HA 0.151 4.507 4.350 0.010 0.000 0.270 49 E C 0.525 177.114 176.600 -0.018 0.000 1.021 49 E CA -0.128 56.269 56.400 -0.006 0.000 0.887 49 E CB 0.745 30.440 29.700 -0.007 0.000 0.997 49 E HN 0.514 nan 8.360 nan 0.000 0.429 50 E N 4.657 124.845 120.200 -0.018 0.000 2.392 50 E HA -0.020 4.336 4.350 0.010 0.000 0.264 50 E C 0.434 177.013 176.600 -0.035 0.000 1.024 50 E CA 0.153 56.537 56.400 -0.027 0.000 0.903 50 E CB 0.680 30.367 29.700 -0.021 0.000 0.963 50 E HN 0.708 nan 8.360 nan 0.000 0.432 51 I N -1.347 119.194 120.570 -0.048 0.000 4.439 51 I HA 0.488 4.664 4.170 0.010 0.000 0.331 51 I C 0.429 176.512 176.117 -0.057 0.000 1.345 51 I CA -0.163 61.102 61.300 -0.057 0.000 1.193 51 I CB 1.001 38.954 38.000 -0.078 0.000 1.221 51 I HN 0.595 nan 8.210 nan 0.000 0.429 52 G N 1.249 110.018 108.800 -0.053 0.000 2.340 52 G HA2 0.316 4.282 3.960 0.010 0.000 0.300 52 G HA3 0.316 4.282 3.960 0.010 0.000 0.300 52 G C -2.047 172.825 174.900 -0.046 0.000 1.488 52 G CA -0.965 44.105 45.100 -0.050 0.000 0.878 52 G HN 0.070 nan 8.290 nan 0.000 0.618 53 K N -0.198 120.178 120.400 -0.040 0.000 2.207 53 K HA 0.778 5.104 4.320 0.010 0.000 0.255 53 K C 0.111 176.687 176.600 -0.040 0.000 0.941 53 K CA -0.702 55.565 56.287 -0.033 0.000 0.825 53 K CB 2.243 34.728 32.500 -0.025 0.000 1.119 53 K HN 0.671 nan 8.250 nan 0.000 0.430 54 I N -1.890 118.657 120.570 -0.038 0.000 2.934 54 I HA 0.569 4.744 4.170 0.010 0.000 0.306 54 I C -0.826 175.269 176.117 -0.036 0.000 1.110 54 I CA -1.252 60.020 61.300 -0.046 0.000 1.019 54 I CB 2.139 40.104 38.000 -0.058 0.000 1.227 54 I HN 0.470 nan 8.210 nan 0.000 0.434 55 R N 3.659 124.131 120.500 -0.047 0.000 2.312 55 R HA 0.773 5.119 4.340 0.010 0.000 0.311 55 R C -1.814 174.442 176.300 -0.074 0.000 1.004 55 R CA -0.377 55.699 56.100 -0.041 0.000 0.902 55 R CB 1.509 31.785 30.300 -0.040 0.000 1.073 55 R HN 0.688 nan 8.270 nan 0.000 0.457 56 V N 4.985 124.867 119.914 -0.054 0.000 2.733 56 V HA 0.393 4.518 4.120 0.010 0.000 0.306 56 V C -0.507 175.581 176.094 -0.009 0.000 1.084 56 V CA -0.955 61.258 62.300 -0.146 0.000 0.905 56 V CB 1.346 33.117 31.823 -0.086 0.000 1.010 56 V HN 0.953 nan 8.190 nan 0.000 0.424 57 F N 2.405 122.337 119.950 -0.029 0.000 2.969 57 F HA -0.170 4.363 4.527 0.010 0.000 0.273 57 F C 1.647 177.463 175.800 0.027 0.000 0.986 57 F CA 0.943 58.948 58.000 0.008 0.000 0.926 57 F CB -1.021 38.011 39.000 0.053 0.000 0.887 57 F HN 1.174 nan 8.300 nan 0.000 0.816 58 G N 1.349 110.209 108.800 0.100 0.000 2.441 58 G HA2 -0.133 3.832 3.960 0.010 0.000 0.298 58 G HA3 -0.133 3.832 3.960 0.010 0.000 0.298 58 G C 0.043 174.988 174.900 0.076 0.000 0.949 58 G CA 1.006 46.149 45.100 0.071 0.000 1.072 58 G HN 1.061 nan 8.290 nan 0.000 0.512 59 E N -1.107 119.137 120.200 0.073 0.000 2.378 59 E HA 0.437 4.793 4.350 0.010 0.000 0.283 59 E C -0.221 176.405 176.600 0.043 0.000 0.979 59 E CA -0.978 55.458 56.400 0.060 0.000 0.795 59 E CB 0.851 30.597 29.700 0.076 0.000 1.221 59 E HN 0.445 nan 8.360 nan 0.000 0.428 60 E N 2.207 122.422 120.200 0.025 0.000 2.366 60 E HA 0.385 4.741 4.350 0.010 0.000 0.266 60 E C -0.687 175.923 176.600 0.017 0.000 1.051 60 E CA -0.830 55.577 56.400 0.011 0.000 0.884 60 E CB 1.826 31.527 29.700 0.002 0.000 1.006 60 E HN 0.422 nan 8.360 nan 0.000 0.417 61 V N 1.892 121.811 119.914 0.008 0.000 2.760 61 V HA 0.271 4.397 4.120 0.010 0.000 0.309 61 V C -1.373 174.718 176.094 -0.005 0.000 1.077 61 V CA -0.879 61.428 62.300 0.011 0.000 0.910 61 V CB 1.887 33.726 31.823 0.027 0.000 1.008 61 V HN 0.842 nan 8.190 nan 0.000 0.424 62 Q N 4.271 124.069 119.800 -0.005 0.000 2.361 62 Q HA 0.492 4.838 4.340 0.010 0.000 0.250 62 Q C -0.868 175.120 176.000 -0.021 0.000 1.023 62 Q CA -0.036 55.759 55.803 -0.014 0.000 0.915 62 Q CB 1.004 29.736 28.738 -0.010 0.000 1.238 62 Q HN 0.811 nan 8.270 nan 0.000 0.451 63 V N 5.346 125.240 119.914 -0.035 0.000 2.508 63 V HA 0.233 4.359 4.120 0.010 0.000 0.281 63 V C 0.246 176.308 176.094 -0.053 0.000 1.041 63 V CA -0.090 62.180 62.300 -0.050 0.000 1.016 63 V CB 0.873 32.652 31.823 -0.074 0.000 0.984 63 V HN 0.700 nan 8.190 nan 0.000 0.478 64 K N 3.241 123.611 120.400 -0.050 0.000 2.221 64 K HA 0.857 5.183 4.320 0.010 0.000 0.243 64 K C -1.343 175.220 176.600 -0.061 0.000 0.968 64 K CA -0.709 55.552 56.287 -0.043 0.000 0.846 64 K CB 2.339 34.826 32.500 -0.021 0.000 1.141 64 K HN 0.425 nan 8.250 nan 0.000 0.434 65 V N 0.949 120.834 119.914 -0.049 0.000 2.808 65 V HA 0.270 4.396 4.120 0.010 0.000 0.308 65 V C -1.100 174.977 176.094 -0.027 0.000 1.099 65 V CA -0.841 61.427 62.300 -0.053 0.000 0.920 65 V CB 2.199 33.996 31.823 -0.044 0.000 1.014 65 V HN 0.713 nan 8.190 nan 0.000 0.425 66 S N 3.465 119.123 115.700 -0.070 0.000 2.474 66 S HA 0.575 5.051 4.470 0.010 0.000 0.321 66 S C -1.160 173.361 174.600 -0.131 0.000 1.080 66 S CA -0.321 57.825 58.200 -0.089 0.000 1.106 66 S CB 0.632 63.749 63.200 -0.139 0.000 0.984 66 S HN 0.606 nan 8.310 nan 0.000 0.464 67 Y N 3.030 123.196 120.300 -0.224 0.000 2.323 67 Y HA 0.549 5.104 4.550 0.010 0.000 0.331 67 Y C 0.085 175.810 175.900 -0.291 0.000 1.092 67 Y CA -0.744 57.145 58.100 -0.351 0.000 1.150 67 Y CB 0.758 39.032 38.460 -0.310 0.000 1.200 67 Y HN 0.599 nan 8.280 nan 0.000 0.472 68 E N 4.617 124.297 120.200 -0.867 0.000 2.331 68 E HA 0.262 4.618 4.350 0.010 0.000 0.275 68 E C -1.838 174.222 176.600 -0.899 0.000 0.895 68 E CA -0.704 55.275 56.400 -0.702 0.000 0.753 68 E CB 1.831 31.306 29.700 -0.376 0.000 1.216 68 E HN 0.817 nan 8.360 nan 0.000 0.434 69 E N 3.314 123.124 120.200 -0.650 0.000 2.224 69 E HA 0.351 4.707 4.350 0.010 0.000 0.265 69 E C -1.303 175.170 176.600 -0.211 0.000 0.878 69 E CA -0.703 55.426 56.400 -0.453 0.000 0.759 69 E CB 1.144 30.609 29.700 -0.393 0.000 1.164 69 E HN 0.397 nan 8.360 nan 0.000 0.414 70 R N 3.240 123.664 120.500 -0.126 0.000 2.468 70 R HA 0.592 4.938 4.340 0.010 0.000 0.302 70 R C 0.493 176.784 176.300 -0.016 0.000 1.041 70 R CA -0.396 55.671 56.100 -0.056 0.000 0.899 70 R CB 1.305 31.583 30.300 -0.037 0.000 1.167 70 R HN 0.688 nan 8.270 nan 0.000 0.483 71 G N 3.266 112.064 108.800 -0.004 0.000 2.614 71 G HA2 -0.424 3.542 3.960 0.010 0.000 0.303 71 G HA3 -0.424 3.542 3.960 0.010 0.000 0.303 71 G C 0.308 175.230 174.900 0.037 0.000 1.270 71 G CA 0.495 45.608 45.100 0.021 0.000 0.988 71 G HN 0.652 nan 8.290 nan 0.000 0.551 72 N N 0.068 118.805 118.700 0.060 0.000 2.520 72 N HA 0.033 4.779 4.740 0.010 0.000 0.185 72 N C 0.981 176.544 175.510 0.087 0.000 1.068 72 N CA 0.828 53.931 53.050 0.089 0.000 0.911 72 N CB -0.257 38.299 38.487 0.114 0.000 0.961 72 N HN 0.530 nan 8.380 nan 0.000 0.446 73 L N 1.988 123.248 121.223 0.060 0.000 2.290 73 L HA 0.228 4.573 4.340 0.010 0.000 0.284 73 L C -0.219 176.653 176.870 0.003 0.000 1.078 73 L CA -0.233 54.636 54.840 0.049 0.000 0.815 73 L CB 0.518 42.607 42.059 0.051 0.000 1.162 73 L HN -0.027 nan 8.230 nan 0.000 0.435 74 R N 6.915 127.432 120.500 0.029 0.000 2.388 74 R HA 0.515 4.860 4.340 0.010 0.000 0.314 74 R C -1.191 175.068 176.300 -0.068 0.000 0.959 74 R CA -0.634 55.459 56.100 -0.012 0.000 0.851 74 R CB 1.117 31.572 30.300 0.259 0.000 1.168 74 R HN 0.607 nan 8.270 nan 0.000 0.472 75 I N 3.302 123.675 120.570 -0.327 0.000 2.321 75 I HA 0.268 4.444 4.170 0.010 0.000 0.291 75 I C -0.703 175.184 176.117 -0.382 0.000 0.998 75 I CA -0.780 60.315 61.300 -0.341 0.000 1.227 75 I CB 0.828 38.598 38.000 -0.384 0.000 1.368 75 I HN 0.464 nan 8.210 nan 0.000 0.466 76 Y N 5.453 125.690 120.300 -0.106 0.000 2.712 76 Y HA 0.422 4.978 4.550 0.010 0.000 0.328 76 Y C 0.091 175.843 175.900 -0.247 0.000 0.995 76 Y CA -0.758 57.275 58.100 -0.110 0.000 1.283 76 Y CB 0.865 39.249 38.460 -0.126 0.000 1.092 76 Y HN 0.417 nan 8.280 nan 0.000 0.519 77 R N 3.377 123.736 120.500 -0.234 0.000 2.248 77 R HA 0.425 4.770 4.340 0.010 0.000 0.328 77 R C -0.871 175.309 176.300 -0.201 0.000 1.067 77 R CA 0.081 55.997 56.100 -0.308 0.000 0.924 77 R CB 0.367 30.280 30.300 -0.644 0.000 1.013 77 R HN 0.575 nan 8.270 nan 0.000 0.454 78 I N 2.801 123.276 120.570 -0.159 0.000 2.328 78 I HA 0.331 4.506 4.170 0.010 0.000 0.287 78 I C 0.889 176.942 176.117 -0.107 0.000 1.012 78 I CA -0.425 60.798 61.300 -0.129 0.000 1.195 78 I CB 1.775 39.703 38.000 -0.121 0.000 1.350 78 I HN 0.636 nan 8.210 nan 0.000 0.464 79 G N 3.294 112.047 108.800 -0.079 0.000 2.531 79 G HA2 0.837 4.803 3.960 0.010 0.000 0.313 79 G HA3 0.837 4.803 3.960 0.010 0.000 0.313 79 G C -0.029 174.849 174.900 -0.038 0.000 1.238 79 G CA -0.013 45.055 45.100 -0.053 0.000 0.994 79 G HN 0.852 nan 8.290 nan 0.000 0.493 80 G N -1.528 107.261 108.800 -0.019 0.000 2.591 80 G HA2 0.505 4.470 3.960 0.010 0.000 0.104 80 G HA3 0.505 4.470 3.960 0.010 0.000 0.104 80 G C 0.749 175.656 174.900 0.012 0.000 1.097 80 G CA 0.540 45.637 45.100 -0.006 0.000 1.076 80 G HN 1.316 nan 8.290 nan 0.000 0.485 81 G N -0.126 108.691 108.800 0.028 0.000 2.587 81 G HA2 0.254 4.220 3.960 0.010 0.000 0.197 81 G HA3 0.254 4.220 3.960 0.010 0.000 0.197 81 G C 1.677 176.605 174.900 0.047 0.000 1.540 81 G CA 0.724 45.850 45.100 0.043 0.000 0.910 81 G HN 0.697 nan 8.290 nan 0.000 0.437 82 L N 0.660 121.924 121.223 0.068 0.000 2.261 82 L HA -0.021 4.325 4.340 0.010 0.000 0.216 82 L C 2.778 179.681 176.870 0.055 0.000 1.114 82 L CA 0.310 55.193 54.840 0.071 0.000 0.777 82 L CB -0.383 41.734 42.059 0.096 0.000 0.910 82 L HN 0.253 nan 8.230 nan 0.000 0.440 83 L N -0.734 120.507 121.223 0.031 0.000 2.450 83 L HA -0.193 4.152 4.340 0.010 0.000 0.224 83 L C 1.622 178.457 176.870 -0.057 0.000 1.149 83 L CA 0.617 55.429 54.840 -0.047 0.000 0.816 83 L CB -0.579 41.445 42.059 -0.058 0.000 0.932 83 L HN 0.255 nan 8.230 nan 0.000 0.449 84 D N -0.511 119.886 120.400 -0.004 0.000 2.289 84 D HA -0.045 4.600 4.640 0.010 0.000 0.207 84 D C 1.263 177.584 176.300 0.034 0.000 0.966 84 D CA 0.350 54.356 54.000 0.010 0.000 0.868 84 D CB 0.148 40.956 40.800 0.014 0.000 0.943 84 D HN 0.075 nan 8.370 nan 0.000 0.514 85 S N 0.536 116.266 115.700 0.050 0.000 2.546 85 S HA -0.055 4.420 4.470 0.010 0.000 0.290 85 S C 1.183 175.827 174.600 0.074 0.000 1.290 85 S CA -0.048 58.188 58.200 0.059 0.000 1.069 85 S CB 0.801 64.041 63.200 0.068 0.000 0.846 85 S HN 0.055 nan 8.310 nan 0.000 0.495 86 E N 2.266 122.489 120.200 0.039 0.000 2.285 86 E HA -0.059 4.297 4.350 0.010 0.000 0.194 86 E C -0.073 176.506 176.600 -0.034 0.000 0.997 86 E CA 0.370 56.779 56.400 0.014 0.000 0.845 86 E CB 0.131 29.832 29.700 0.002 0.000 0.782 86 E HN 0.685 nan 8.360 nan 0.000 0.491 87 D N 0.581 120.974 120.400 -0.012 0.000 2.416 87 D HA -0.017 4.629 4.640 0.010 0.000 0.240 87 D C 0.983 177.231 176.300 -0.087 0.000 1.250 87 D CA -0.023 53.964 54.000 -0.021 0.000 0.967 87 D CB 0.831 41.651 40.800 0.033 0.000 1.059 87 D HN -0.202 nan 8.370 nan 0.000 0.512 88 V N 3.972 123.728 119.914 -0.263 0.000 2.231 88 V HA -0.283 3.842 4.120 0.010 0.000 0.248 88 V C 1.065 176.857 176.094 -0.504 0.000 1.054 88 V CA 1.593 63.494 62.300 -0.664 0.000 1.015 88 V CB -0.706 30.609 31.823 -0.847 0.000 0.638 88 V HN 0.604 nan 8.190 nan 0.000 0.444 89 Y N 0.752 121.019 120.300 -0.055 0.000 2.994 89 Y HA 0.476 5.032 4.550 0.010 0.000 0.393 89 Y C 0.983 176.933 175.900 0.084 0.000 1.118 89 Y CA 0.463 58.561 58.100 -0.003 0.000 1.906 89 Y CB -0.402 38.049 38.460 -0.014 0.000 1.925 89 Y HN 0.420 nan 8.280 nan 0.000 0.446 90 G N 1.393 110.275 108.800 0.137 0.000 2.777 90 G HA2 -0.165 3.801 3.960 0.010 0.000 0.686 90 G HA3 -0.165 3.801 3.960 0.010 0.000 0.686 90 G C -3.063 171.919 174.900 0.137 0.000 1.177 90 G CA -1.553 43.644 45.100 0.160 0.000 0.775 90 G HN 0.133 nan 8.290 nan 0.000 0.613 91 P HA 0.448 nan 4.420 nan 0.000 0.256 91 P C 1.027 178.398 177.300 0.119 0.000 1.688 91 P CA 1.585 64.744 63.100 0.097 0.000 1.162 91 P CB 0.346 32.090 31.700 0.073 0.000 1.870 92 G N 2.376 111.269 108.800 0.155 0.000 2.860 92 G HA2 -0.274 3.692 3.960 0.010 0.000 0.553 92 G HA3 -0.274 3.692 3.960 0.010 0.000 0.553 92 G C 0.544 175.615 174.900 0.286 0.000 1.439 92 G CA -0.243 44.980 45.100 0.206 0.000 0.879 92 G HN 0.420 nan 8.290 nan 0.000 0.545 93 W N 0.126 121.493 121.300 0.111 0.000 2.292 93 W HA -0.235 4.431 4.660 0.010 0.000 0.330 93 W C 2.132 178.716 176.519 0.110 0.000 1.264 93 W CA 2.605 60.024 57.345 0.123 0.000 1.235 93 W CB -0.285 29.236 29.460 0.101 0.000 1.164 93 W HN 0.849 nan 8.180 nan 0.000 0.461 94 D N -0.546 119.876 120.400 0.036 0.000 2.221 94 D HA -0.117 4.529 4.640 0.010 0.000 0.204 94 D C 2.336 178.590 176.300 -0.076 0.000 0.982 94 D CA 2.122 56.061 54.000 -0.101 0.000 0.857 94 D CB -0.689 40.166 40.800 0.093 0.000 0.934 94 D HN 0.162 nan 8.370 nan 0.000 0.475 95 G N 0.229 109.038 108.800 0.015 0.000 2.402 95 G HA2 -0.215 3.751 3.960 0.010 0.000 0.216 95 G HA3 -0.215 3.751 3.960 0.010 0.000 0.216 95 G C 1.467 176.392 174.900 0.042 0.000 1.162 95 G CA 0.787 45.907 45.100 0.033 0.000 0.777 95 G HN 0.330 nan 8.290 nan 0.000 0.539 96 L N 0.915 122.171 121.223 0.055 0.000 2.027 96 L HA 0.099 4.445 4.340 0.010 0.000 0.206 96 L C 2.694 179.583 176.870 0.031 0.000 1.074 96 L CA 1.335 56.235 54.840 0.100 0.000 0.745 96 L CB -0.525 41.656 42.059 0.203 0.000 0.898 96 L HN 0.279 nan 8.230 nan 0.000 0.433 97 I N -0.771 119.694 120.570 -0.174 0.000 2.226 97 I HA -0.305 3.870 4.170 0.010 0.000 0.245 97 I C 2.588 178.656 176.117 -0.081 0.000 1.100 97 I CA 1.288 62.434 61.300 -0.257 0.000 1.374 97 I CB -0.376 37.077 38.000 -0.911 0.000 1.057 97 I HN 0.229 nan 8.210 nan 0.000 0.413 98 R N 0.702 121.189 120.500 -0.022 0.000 2.115 98 R HA -0.163 4.183 4.340 0.010 0.000 0.230 98 R C 2.319 178.767 176.300 0.246 0.000 1.111 98 R CA 1.066 57.259 56.100 0.155 0.000 0.976 98 R CB -0.260 29.953 30.300 -0.146 0.000 0.870 98 R HN 0.307 nan 8.270 nan 0.000 0.445 99 K N 0.632 121.143 120.400 0.186 0.000 2.148 99 K HA -0.075 4.251 4.320 0.010 0.000 0.204 99 K C 1.902 178.719 176.600 0.363 0.000 1.050 99 K CA 1.208 57.644 56.287 0.248 0.000 0.942 99 K CB 0.036 32.691 32.500 0.258 0.000 0.724 99 K HN 0.147 nan 8.250 nan 0.000 0.446 100 A N 0.600 123.626 122.820 0.344 0.000 1.855 100 A HA -0.051 4.275 4.320 0.010 0.000 0.213 100 A C 2.193 179.985 177.584 0.348 0.000 1.195 100 A CA 1.140 53.452 52.037 0.458 0.000 0.610 100 A CB -0.624 18.598 19.000 0.370 0.000 0.837 100 A HN 0.122 nan 8.150 nan 0.000 0.444 101 V N 0.205 120.083 119.914 -0.060 0.000 2.252 101 V HA -0.306 3.820 4.120 0.010 0.000 0.249 101 V C 2.779 178.832 176.094 -0.068 0.000 1.056 101 V CA 2.690 64.762 62.300 -0.380 0.000 1.022 101 V CB -1.396 30.134 31.823 -0.488 0.000 0.641 101 V HN 0.629 nan 8.190 nan 0.000 0.445 102 T N 0.088 114.694 114.554 0.088 0.000 2.635 102 T HA -0.282 4.074 4.350 0.010 0.000 0.267 102 T C 1.660 176.436 174.700 0.126 0.000 1.040 102 T CA 2.304 64.466 62.100 0.102 0.000 1.156 102 T CB -0.502 68.465 68.868 0.165 0.000 0.863 102 T HN 0.485 nan 8.240 nan 0.000 0.430 103 F N 2.037 122.039 119.950 0.088 0.000 2.202 103 F HA -0.005 4.528 4.527 0.010 0.000 0.301 103 F C 2.250 178.114 175.800 0.107 0.000 1.082 103 F CA 1.077 59.131 58.000 0.091 0.000 1.313 103 F CB -0.919 38.199 39.000 0.195 0.000 1.024 103 F HN 0.154 nan 8.300 nan 0.000 0.495 104 G N 0.363 109.205 108.800 0.069 0.000 2.480 104 G HA2 -0.283 3.682 3.960 0.010 0.000 0.216 104 G HA3 -0.283 3.682 3.960 0.010 0.000 0.216 104 G C 1.894 176.744 174.900 -0.084 0.000 1.200 104 G CA 0.872 45.963 45.100 -0.015 0.000 0.782 104 G HN 0.338 nan 8.290 nan 0.000 0.554 105 R N 0.349 120.812 120.500 -0.062 0.000 2.092 105 R HA 0.059 4.405 4.340 0.010 0.000 0.231 105 R C 3.034 179.276 176.300 -0.096 0.000 1.119 105 R CA 1.000 57.058 56.100 -0.071 0.000 0.970 105 R CB -0.322 29.926 30.300 -0.087 0.000 0.864 105 R HN 0.366 nan 8.270 nan 0.000 0.440 106 A N 0.321 123.071 122.820 -0.117 0.000 1.902 106 A HA -0.147 4.178 4.320 0.010 0.000 0.217 106 A C 2.186 179.627 177.584 -0.238 0.000 1.181 106 A CA 1.681 53.625 52.037 -0.156 0.000 0.623 106 A CB -0.407 18.517 19.000 -0.126 0.000 0.818 106 A HN 0.211 nan 8.150 nan 0.000 0.443 107 S N -0.571 114.942 115.700 -0.311 0.000 2.368 107 S HA -0.122 4.354 4.470 0.010 0.000 0.225 107 S C 1.924 176.489 174.600 -0.058 0.000 1.030 107 S CA 1.364 59.420 58.200 -0.240 0.000 0.999 107 S CB -0.426 62.572 63.200 -0.337 0.000 0.844 107 S HN 0.353 nan 8.310 nan 0.000 0.459 108 V N 1.935 121.822 119.914 -0.046 0.000 2.237 108 V HA -0.176 3.950 4.120 0.010 0.000 0.245 108 V C 2.271 178.362 176.094 -0.005 0.000 1.046 108 V CA 1.860 64.189 62.300 0.049 0.000 1.007 108 V CB -0.713 31.169 31.823 0.098 0.000 0.638 108 V HN 0.414 nan 8.190 nan 0.000 0.445 109 L N -0.363 120.823 121.223 -0.062 0.000 2.051 109 L HA -0.221 4.124 4.340 0.010 0.000 0.214 109 L C 2.205 178.999 176.870 -0.127 0.000 1.076 109 L CA 2.258 57.046 54.840 -0.086 0.000 0.758 109 L CB -0.501 41.495 42.059 -0.106 0.000 0.890 109 L HN 0.353 nan 8.230 nan 0.000 0.433 110 L N -1.472 119.628 121.223 -0.206 0.000 2.131 110 L HA -0.068 4.278 4.340 0.010 0.000 0.206 110 L C 2.171 178.906 176.870 -0.225 0.000 1.087 110 L CA 1.588 56.236 54.840 -0.318 0.000 0.767 110 L CB -0.759 40.905 42.059 -0.658 0.000 0.917 110 L HN 0.386 nan 8.230 nan 0.000 0.441 111 L N 0.329 121.505 121.223 -0.077 0.000 1.976 111 L HA -0.218 4.127 4.340 0.010 0.000 0.209 111 L C 2.291 179.061 176.870 -0.166 0.000 1.071 111 L CA 2.071 56.854 54.840 -0.096 0.000 0.746 111 L CB -1.466 40.433 42.059 -0.265 0.000 0.890 111 L HN 0.407 nan 8.230 nan 0.000 0.432 112 N N -0.066 118.572 118.700 -0.104 0.000 2.133 112 N HA -0.240 4.506 4.740 0.010 0.000 0.193 112 N C 1.458 176.945 175.510 -0.039 0.000 1.012 112 N CA 1.815 54.868 53.050 0.005 0.000 0.871 112 N CB -0.268 38.259 38.487 0.067 0.000 1.011 112 N HN 0.508 nan 8.380 nan 0.000 0.435 113 D N -0.585 119.765 120.400 -0.084 0.000 2.162 113 D HA 0.001 4.647 4.640 0.010 0.000 0.203 113 D C 1.868 178.111 176.300 -0.095 0.000 0.967 113 D CA 0.433 54.379 54.000 -0.089 0.000 0.840 113 D CB -0.149 40.582 40.800 -0.115 0.000 0.972 113 D HN 0.329 nan 8.370 nan 0.000 0.482 114 L N 0.254 121.401 121.223 -0.125 0.000 2.291 114 L HA -0.012 4.334 4.340 0.010 0.000 0.214 114 L C 2.184 179.008 176.870 -0.078 0.000 1.120 114 L CA 0.335 55.104 54.840 -0.119 0.000 0.799 114 L CB -0.145 41.820 42.059 -0.158 0.000 0.925 114 L HN 0.002 nan 8.230 nan 0.000 0.446 115 L N -0.796 120.386 121.223 -0.068 0.000 2.395 115 L HA -0.073 4.273 4.340 0.010 0.000 0.218 115 L C 2.573 179.434 176.870 -0.016 0.000 1.130 115 L CA 0.461 55.280 54.840 -0.035 0.000 0.826 115 L CB -0.399 41.656 42.059 -0.007 0.000 0.941 115 L HN 0.208 nan 8.230 nan 0.000 0.451 116 R N 0.620 121.106 120.500 -0.024 0.000 2.170 116 R HA -0.163 4.183 4.340 0.010 0.000 0.242 116 R C 0.695 176.985 176.300 -0.017 0.000 1.145 116 R CA 1.312 57.400 56.100 -0.019 0.000 0.984 116 R CB 0.020 30.303 30.300 -0.028 0.000 0.869 116 R HN 0.504 nan 8.270 nan 0.000 0.455 117 E N -1.046 119.141 120.200 -0.021 0.000 2.862 117 E HA 0.151 4.507 4.350 0.010 0.000 0.204 117 E C -0.811 175.784 176.600 -0.009 0.000 0.966 117 E CA -0.052 56.339 56.400 -0.014 0.000 1.257 117 E CB 1.133 30.823 29.700 -0.018 0.000 1.053 117 E HN 0.200 nan 8.360 nan 0.000 0.487 118 E N 1.283 121.476 120.200 -0.012 0.000 2.408 118 E HA 0.336 4.691 4.350 0.010 0.000 0.275 118 E C -2.741 173.856 176.600 -0.005 0.000 0.935 118 E CA -2.276 54.121 56.400 -0.005 0.000 0.775 118 E CB 2.274 31.966 29.700 -0.013 0.000 1.277 118 E HN -0.122 nan 8.360 nan 0.000 0.455 119 P HA 0.107 nan 4.420 nan 0.000 0.274 119 P C -0.642 176.649 177.300 -0.015 0.000 1.246 119 P CA -0.742 62.361 63.100 0.006 0.000 0.795 119 P CB 0.472 32.185 31.700 0.021 0.000 1.006 120 L N 2.999 124.214 121.223 -0.013 0.000 2.485 120 L HA 0.191 4.537 4.340 0.010 0.000 0.275 120 L C -1.868 174.969 176.870 -0.055 0.000 1.207 120 L CA -1.119 53.697 54.840 -0.040 0.000 0.855 120 L CB -1.007 41.054 42.059 0.003 0.000 1.114 120 L HN 0.359 nan 8.230 nan 0.000 0.485 121 P HA 0.118 nan 4.420 nan 0.000 0.277 121 P C -0.281 176.965 177.300 -0.090 0.000 1.240 121 P CA -0.368 62.670 63.100 -0.104 0.000 0.798 121 P CB 0.739 32.342 31.700 -0.162 0.000 0.979 122 D N -0.456 119.891 120.400 -0.088 0.000 2.264 122 D HA -0.005 4.640 4.640 0.010 0.000 0.208 122 D C 0.445 176.685 176.300 -0.101 0.000 0.966 122 D CA 1.298 55.256 54.000 -0.071 0.000 0.864 122 D CB 0.452 41.215 40.800 -0.060 0.000 0.933 122 D HN 0.071 nan 8.370 nan 0.000 0.499 123 V N -0.054 119.756 119.914 -0.173 0.000 3.077 123 V HA 0.259 4.384 4.120 0.010 0.000 0.299 123 V C -1.620 174.351 176.094 -0.205 0.000 1.276 123 V CA -0.883 61.293 62.300 -0.207 0.000 0.993 123 V CB 2.637 34.227 31.823 -0.388 0.000 1.076 123 V HN -0.227 nan 8.190 nan 0.000 0.434 124 V N 6.061 125.918 119.914 -0.095 0.000 2.328 124 V HA 0.566 4.692 4.120 0.010 0.000 0.278 124 V C -0.401 175.796 176.094 0.171 0.000 1.021 124 V CA -0.149 62.142 62.300 -0.016 0.000 0.838 124 V CB 1.068 32.887 31.823 -0.007 0.000 0.999 124 V HN 1.010 nan 8.190 nan 0.000 0.447 125 H N 7.867 126.945 119.070 0.013 0.000 2.623 125 H HA 0.508 5.070 4.556 0.010 0.000 0.299 125 H C -0.903 174.558 175.328 0.221 0.000 1.052 125 H CA -0.852 55.232 56.048 0.060 0.000 1.231 125 H CB 0.851 30.603 29.762 -0.015 0.000 1.389 125 H HN 0.720 nan 8.280 nan 0.000 0.469 126 F N 3.015 123.069 119.950 0.173 0.000 2.492 126 F HA 0.472 5.005 4.527 0.010 0.000 0.327 126 F C -0.891 174.991 175.800 0.136 0.000 1.079 126 F CA -1.084 57.044 58.000 0.212 0.000 0.967 126 F CB 1.290 40.457 39.000 0.277 0.000 1.169 126 F HN 0.402 nan 8.300 nan 0.000 0.472 127 H N 2.350 121.652 119.070 0.387 0.000 2.547 127 H HA 0.292 4.854 4.556 0.010 0.000 0.342 127 H C -0.831 174.719 175.328 0.370 0.000 1.048 127 H CA -0.372 55.846 56.048 0.283 0.000 1.204 127 H CB 1.442 31.308 29.762 0.173 0.000 1.493 127 H HN 0.759 nan 8.280 nan 0.000 0.511 128 D N 0.854 121.503 120.400 0.416 0.000 10.869 128 D HA -0.238 4.408 4.640 0.010 0.000 0.365 128 D C 1.367 177.986 176.300 0.533 0.000 3.075 128 D CA 1.030 55.263 54.000 0.387 0.000 2.532 128 D CB -0.114 40.839 40.800 0.256 0.000 1.131 128 D HN 0.804 nan 8.370 nan 0.000 0.972 129 W N 0.859 122.328 121.300 0.282 0.000 2.374 129 W HA -0.156 4.510 4.660 0.009 0.000 0.288 129 W C 1.676 178.205 176.519 0.017 0.000 1.218 129 W CA 1.329 58.776 57.345 0.170 0.000 1.245 129 W CB -1.177 28.298 29.460 0.026 0.000 1.126 129 W HN 0.557 nan 8.180 nan 0.000 0.545 130 H N 1.767 120.516 119.070 -0.535 0.000 2.426 130 H HA -0.159 4.403 4.556 0.009 0.000 0.298 130 H C 2.258 177.535 175.328 -0.085 0.000 1.107 130 H CA 3.080 58.680 56.048 -0.746 0.000 1.298 130 H CB -0.550 28.392 29.762 -1.365 0.000 1.377 130 H HN 0.159 nan 8.280 nan 0.000 0.519 131 T N -2.142 112.605 114.554 0.321 0.000 3.144 131 T HA 0.120 4.476 4.350 0.010 0.000 0.249 131 T C 1.829 176.733 174.700 0.339 0.000 1.089 131 T CA 0.117 62.535 62.100 0.531 0.000 0.989 131 T CB -0.287 68.976 68.868 0.659 0.000 0.992 131 T HN 0.075 nan 8.240 nan 0.000 0.540 132 V N 0.720 120.753 119.914 0.199 0.000 2.343 132 V HA -0.088 4.038 4.120 0.010 0.000 0.247 132 V C 2.126 178.097 176.094 -0.205 0.000 1.051 132 V CA 1.747 64.003 62.300 -0.074 0.000 1.036 132 V CB -0.873 30.872 31.823 -0.130 0.000 0.654 132 V HN 0.522 nan 8.190 nan 0.000 0.451 133 F N 0.538 120.522 119.950 0.057 0.000 2.134 133 F HA -0.168 4.365 4.527 0.010 0.000 0.299 133 F C 2.474 178.262 175.800 -0.020 0.000 1.097 133 F CA 1.400 59.403 58.000 0.005 0.000 1.264 133 F CB -0.724 38.283 39.000 0.013 0.000 1.001 133 F HN 0.114 nan 8.300 nan 0.000 0.479 134 A N 0.437 123.366 122.820 0.181 0.000 1.877 134 A HA -0.071 4.254 4.320 0.010 0.000 0.216 134 A C 2.505 180.004 177.584 -0.142 0.000 1.186 134 A CA 1.853 53.890 52.037 -0.000 0.000 0.620 134 A CB -1.604 17.363 19.000 -0.055 0.000 0.822 134 A HN 0.400 nan 8.150 nan 0.000 0.443 135 G N -0.495 108.069 108.800 -0.393 0.000 2.453 135 G HA2 -0.015 3.950 3.960 0.010 0.000 0.215 135 G HA3 -0.015 3.950 3.960 0.010 0.000 0.215 135 G C 1.812 176.408 174.900 -0.507 0.000 1.201 135 G CA 1.686 46.262 45.100 -0.872 0.000 0.784 135 G HN 0.885 nan 8.290 nan 0.000 0.545 136 A N 0.288 122.874 122.820 -0.390 0.000 1.986 136 A HA 0.006 4.332 4.320 0.010 0.000 0.220 136 A C 2.460 180.009 177.584 -0.059 0.000 1.171 136 A CA 1.526 53.472 52.037 -0.153 0.000 0.640 136 A CB -0.375 18.597 19.000 -0.048 0.000 0.811 136 A HN 0.385 nan 8.150 nan 0.000 0.451 137 L N -1.125 120.100 121.223 0.004 0.000 2.095 137 L HA -0.063 4.282 4.340 0.010 0.000 0.204 137 L C 2.457 179.457 176.870 0.217 0.000 1.080 137 L CA 0.913 55.827 54.840 0.124 0.000 0.759 137 L CB -0.385 41.788 42.059 0.191 0.000 0.914 137 L HN 0.351 nan 8.230 nan 0.000 0.439 138 I N 0.131 120.803 120.570 0.171 0.000 2.226 138 I HA -0.308 3.868 4.170 0.010 0.000 0.245 138 I C 2.624 178.892 176.117 0.253 0.000 1.100 138 I CA 1.248 62.729 61.300 0.301 0.000 1.374 138 I CB -0.158 37.861 38.000 0.031 0.000 1.057 138 I HN 0.181 nan 8.210 nan 0.000 0.413 139 K N 1.712 122.145 120.400 0.055 0.000 2.097 139 K HA -0.236 4.090 4.320 0.010 0.000 0.206 139 K C 2.104 178.690 176.600 -0.023 0.000 1.049 139 K CA 1.642 57.942 56.287 0.022 0.000 0.933 139 K CB -0.120 32.367 32.500 -0.021 0.000 0.717 139 K HN 0.206 nan 8.250 nan 0.000 0.442 140 K N -1.241 119.094 120.400 -0.109 0.000 2.167 140 K HA -0.108 4.218 4.320 0.010 0.000 0.203 140 K C 1.428 177.772 176.600 -0.427 0.000 1.052 140 K CA 1.124 57.234 56.287 -0.295 0.000 0.956 140 K CB -0.096 32.145 32.500 -0.430 0.000 0.735 140 K HN 0.245 nan 8.250 nan 0.000 0.451 141 Y N -1.006 119.217 120.300 -0.128 0.000 2.301 141 Y HA 0.086 4.641 4.550 0.010 0.000 0.295 141 Y C 1.389 176.996 175.900 -0.488 0.000 1.126 141 Y CA 0.411 58.279 58.100 -0.388 0.000 1.154 141 Y CB 0.246 38.329 38.460 -0.628 0.000 1.075 141 Y HN -0.072 nan 8.280 nan 0.000 0.534 142 F N -0.139 119.874 119.950 0.105 0.000 2.776 142 F HA 0.148 4.681 4.527 0.010 0.000 0.300 142 F C 0.486 176.293 175.800 0.011 0.000 1.116 142 F CA -0.043 57.984 58.000 0.045 0.000 1.375 142 F CB 0.045 39.057 39.000 0.019 0.000 1.109 142 F HN -0.255 nan 8.300 nan 0.000 0.585 143 K N 1.326 121.796 120.400 0.117 0.000 3.035 143 K HA -0.217 4.109 4.320 0.010 0.000 0.262 143 K C -0.184 176.454 176.600 0.064 0.000 1.024 143 K CA 0.726 57.045 56.287 0.054 0.000 0.748 143 K CB -2.613 29.902 32.500 0.025 0.000 1.247 143 K HN 0.604 nan 8.250 nan 0.000 0.482 144 I N -3.345 117.273 120.570 0.080 0.000 2.793 144 I HA 0.526 4.702 4.170 0.010 0.000 0.313 144 I C -2.127 174.009 176.117 0.032 0.000 0.998 144 I CA -2.975 58.353 61.300 0.046 0.000 1.140 144 I CB 1.214 39.232 38.000 0.030 0.000 1.327 144 I HN -0.276 nan 8.210 nan 0.000 0.491 145 P HA 0.137 nan 4.420 nan 0.000 0.265 145 P C -1.121 176.203 177.300 0.039 0.000 1.187 145 P CA 0.135 63.249 63.100 0.024 0.000 0.766 145 P CB 0.577 32.285 31.700 0.013 0.000 0.820 146 A N 2.859 125.729 122.820 0.085 0.000 2.398 146 A HA 0.610 4.936 4.320 0.010 0.000 0.301 146 A C -1.097 176.588 177.584 0.169 0.000 1.041 146 A CA -0.528 51.620 52.037 0.185 0.000 0.711 146 A CB 1.194 20.360 19.000 0.278 0.000 1.240 146 A HN 0.295 nan 8.150 nan 0.000 0.420 147 V N 2.145 122.150 119.914 0.152 0.000 2.555 147 V HA 0.568 4.693 4.120 0.010 0.000 0.302 147 V C -1.138 174.869 176.094 -0.146 0.000 1.038 147 V CA -0.444 61.873 62.300 0.028 0.000 0.887 147 V CB 1.631 33.445 31.823 -0.014 0.000 0.991 147 V HN 0.805 nan 8.190 nan 0.000 0.434 148 F N 3.294 122.953 119.950 -0.485 0.000 2.382 148 F HA 0.614 5.147 4.527 0.010 0.000 0.361 148 F C 0.250 175.845 175.800 -0.341 0.000 1.109 148 F CA -0.501 57.013 58.000 -0.809 0.000 1.031 148 F CB 1.289 39.829 39.000 -0.768 0.000 1.234 148 F HN 0.480 nan 8.300 nan 0.000 0.445 149 T N 7.566 121.818 114.554 -0.502 0.000 2.799 149 T HA 0.537 4.893 4.350 0.010 0.000 0.286 149 T C 0.028 174.422 174.700 -0.509 0.000 0.973 149 T CA -0.237 61.635 62.100 -0.381 0.000 1.035 149 T CB 0.762 69.528 68.868 -0.172 0.000 0.932 149 T HN 0.394 nan 8.240 nan 0.000 0.469 150 I N 3.329 123.662 120.570 -0.395 0.000 2.355 150 I HA 0.265 4.441 4.170 0.010 0.000 0.288 150 I C 1.145 177.290 176.117 0.048 0.000 0.999 150 I CA -0.677 60.543 61.300 -0.133 0.000 1.163 150 I CB 1.234 39.242 38.000 0.014 0.000 1.316 150 I HN 0.808 nan 8.210 nan 0.000 0.454 151 H N 5.841 124.995 119.070 0.140 0.000 2.563 151 H HA 0.261 4.823 4.556 0.009 0.000 0.264 151 H C 0.468 175.867 175.328 0.118 0.000 0.957 151 H CA 0.193 56.329 56.048 0.147 0.000 1.173 151 H CB 0.732 30.584 29.762 0.151 0.000 1.420 151 H HN 0.478 nan 8.280 nan 0.000 0.551 152 R N 0.533 121.219 120.500 0.311 0.000 2.907 152 R HA 0.061 4.407 4.340 0.010 0.000 0.246 152 R C -2.071 174.428 176.300 0.332 0.000 1.082 152 R CA -0.695 55.583 56.100 0.296 0.000 1.003 152 R CB 0.785 31.229 30.300 0.239 0.000 1.261 152 R HN -0.088 nan 8.270 nan 0.000 0.474 153 L N 4.049 125.479 121.223 0.344 0.000 2.385 153 L HA 0.194 4.540 4.340 0.010 0.000 0.281 153 L C 1.196 178.103 176.870 0.062 0.000 1.106 153 L CA 0.444 55.334 54.840 0.083 0.000 0.856 153 L CB 0.561 42.526 42.059 -0.156 0.000 1.186 153 L HN 0.695 nan 8.230 nan 0.000 0.453 154 N N 2.492 121.249 118.700 0.094 0.000 2.416 154 N HA -0.089 4.657 4.740 0.010 0.000 0.177 154 N C 0.397 175.854 175.510 -0.088 0.000 1.036 154 N CA 0.394 53.488 53.050 0.074 0.000 0.901 154 N CB 0.089 38.721 38.487 0.243 0.000 0.976 154 N HN 0.498 nan 8.380 nan 0.000 0.444 155 K N -0.458 119.834 120.400 -0.179 0.000 3.162 155 K HA -0.168 4.158 4.320 0.010 0.000 0.268 155 K C -1.124 175.366 176.600 -0.183 0.000 1.062 155 K CA 0.591 56.747 56.287 -0.218 0.000 0.769 155 K CB -1.740 30.640 32.500 -0.201 0.000 1.274 155 K HN 0.484 nan 8.250 nan 0.000 0.478 156 S N -1.396 114.180 115.700 -0.207 0.000 2.851 156 S HA 0.719 5.194 4.470 0.010 0.000 0.313 156 S C -0.762 173.773 174.600 -0.109 0.000 1.163 156 S CA -1.151 56.953 58.200 -0.160 0.000 0.850 156 S CB 2.012 65.096 63.200 -0.194 0.000 1.245 156 S HN 0.164 nan 8.310 nan 0.000 0.558 157 K N -0.186 120.201 120.400 -0.021 0.000 2.350 157 K HA 0.697 5.023 4.320 0.010 0.000 0.241 157 K C -1.356 175.370 176.600 0.210 0.000 0.994 157 K CA -0.791 55.536 56.287 0.066 0.000 0.839 157 K CB 1.700 34.234 32.500 0.058 0.000 1.244 157 K HN 0.514 nan 8.250 nan 0.000 0.443 158 L N 1.875 123.258 121.223 0.265 0.000 2.354 158 L HA 0.489 4.835 4.340 0.010 0.000 0.269 158 L C -2.481 174.661 176.870 0.453 0.000 1.005 158 L CA -2.570 52.499 54.840 0.383 0.000 0.819 158 L CB 1.914 44.196 42.059 0.372 0.000 1.311 158 L HN 0.304 nan 8.230 nan 0.000 0.423 159 P HA 0.053 nan 4.420 nan 0.000 0.269 159 P C 0.141 177.782 177.300 0.569 0.000 1.209 159 P CA -0.126 63.270 63.100 0.493 0.000 0.776 159 P CB 0.903 32.883 31.700 0.467 0.000 0.876 160 A N 3.030 126.094 122.820 0.407 0.000 2.070 160 A HA -0.208 4.118 4.320 0.010 0.000 0.220 160 A C 1.803 179.596 177.584 0.348 0.000 1.159 160 A CA 1.057 53.289 52.037 0.326 0.000 0.656 160 A CB -1.691 17.428 19.000 0.197 0.000 0.800 160 A HN 0.621 nan 8.150 nan 0.000 0.453 161 F N 0.015 120.113 119.950 0.247 0.000 2.085 161 F HA -0.327 4.205 4.527 0.010 0.000 0.299 161 F C 1.947 177.799 175.800 0.086 0.000 1.096 161 F CA 2.122 60.197 58.000 0.126 0.000 1.227 161 F CB -0.609 38.287 39.000 -0.174 0.000 0.983 161 F HN 0.370 nan 8.300 nan 0.000 0.482 162 Y N -1.462 118.927 120.300 0.149 0.000 2.242 162 Y HA -0.157 4.399 4.550 0.010 0.000 0.291 162 Y C 2.221 177.987 175.900 -0.224 0.000 1.137 162 Y CA 1.531 59.570 58.100 -0.102 0.000 1.181 162 Y CB -0.790 37.704 38.460 0.057 0.000 0.989 162 Y HN 0.034 nan 8.280 nan 0.000 0.527 163 F N -1.189 118.856 119.950 0.159 0.000 2.325 163 F HA -0.181 4.352 4.527 0.009 0.000 0.299 163 F C 2.281 178.019 175.800 -0.103 0.000 1.090 163 F CA 1.067 59.140 58.000 0.121 0.000 1.392 163 F CB -0.343 38.679 39.000 0.036 0.000 1.053 163 F HN 0.198 nan 8.300 nan 0.000 0.521 164 H N 0.037 119.179 119.070 0.119 0.000 2.363 164 H HA -0.058 4.504 4.556 0.010 0.000 0.301 164 H C 2.015 177.249 175.328 -0.155 0.000 1.074 164 H CA 1.334 57.372 56.048 -0.017 0.000 1.354 164 H CB -0.277 29.462 29.762 -0.038 0.000 1.397 164 H HN 0.212 nan 8.280 nan 0.000 0.516 165 E N 0.697 120.752 120.200 -0.243 0.000 2.204 165 E HA -0.029 4.327 4.350 0.010 0.000 0.194 165 E C 2.140 178.494 176.600 -0.409 0.000 0.989 165 E CA 0.665 56.797 56.400 -0.448 0.000 0.824 165 E CB -0.119 29.079 29.700 -0.836 0.000 0.756 165 E HN 0.382 nan 8.360 nan 0.000 0.477 166 A N 0.323 122.963 122.820 -0.299 0.000 2.167 166 A HA 0.228 4.553 4.320 0.010 0.000 0.214 166 A C 1.584 179.151 177.584 -0.029 0.000 1.151 166 A CA 0.952 52.868 52.037 -0.202 0.000 0.735 166 A CB -0.274 18.657 19.000 -0.115 0.000 0.802 166 A HN 0.243 nan 8.150 nan 0.000 0.467 167 G N -1.040 107.762 108.800 0.003 0.000 2.256 167 G HA2 -0.178 3.788 3.960 0.010 0.000 0.272 167 G HA3 -0.178 3.788 3.960 0.010 0.000 0.272 167 G C 0.057 175.026 174.900 0.115 0.000 1.076 167 G CA 0.367 45.509 45.100 0.070 0.000 0.882 167 G HN 0.680 nan 8.290 nan 0.000 0.497 168 L N 0.058 121.366 121.223 0.142 0.000 3.186 168 L HA 0.228 4.574 4.340 0.010 0.000 0.317 168 L C 1.775 178.726 176.870 0.134 0.000 1.296 168 L CA 0.128 55.069 54.840 0.168 0.000 0.870 168 L CB 0.605 42.844 42.059 0.301 0.000 1.302 168 L HN 0.151 nan 8.230 nan 0.000 0.590 169 S N 0.309 116.078 115.700 0.114 0.000 2.419 169 S HA -0.150 4.325 4.470 0.010 0.000 0.233 169 S C 1.942 176.558 174.600 0.026 0.000 1.016 169 S CA 1.544 59.807 58.200 0.105 0.000 0.974 169 S CB -0.038 63.352 63.200 0.317 0.000 0.786 169 S HN 0.665 nan 8.310 nan 0.000 0.492 170 E N 2.006 122.219 120.200 0.022 0.000 2.153 170 E HA -0.144 4.212 4.350 0.010 0.000 0.194 170 E C 1.649 178.206 176.600 -0.072 0.000 0.988 170 E CA 0.975 57.364 56.400 -0.017 0.000 0.811 170 E CB -0.573 29.127 29.700 0.001 0.000 0.746 170 E HN 0.491 nan 8.360 nan 0.000 0.466 171 L N 0.244 121.424 121.223 -0.072 0.000 2.492 171 L HA 0.186 4.532 4.340 0.010 0.000 0.223 171 L C 1.350 177.990 176.870 -0.383 0.000 1.132 171 L CA 0.543 55.283 54.840 -0.166 0.000 0.850 171 L CB 0.037 42.072 42.059 -0.040 0.000 0.966 171 L HN 0.065 nan 8.230 nan 0.000 0.454 172 A N 0.462 123.071 122.820 -0.352 0.000 3.218 172 A HA 0.387 4.713 4.320 0.010 0.000 0.321 172 A C -1.769 175.662 177.584 -0.255 0.000 1.012 172 A CA -0.767 51.020 52.037 -0.416 0.000 0.948 172 A CB -0.167 18.561 19.000 -0.452 0.000 1.050 172 A HN -0.044 nan 8.150 nan 0.000 0.492 173 P HA 0.046 nan 4.420 nan 0.000 0.245 173 P C -0.422 176.542 177.300 -0.559 0.000 1.212 173 P CA 0.734 63.574 63.100 -0.434 0.000 0.774 173 P CB -0.146 31.183 31.700 -0.618 0.000 0.999 174 Y N -0.594 119.658 120.300 -0.081 0.000 2.630 174 Y HA 0.365 4.921 4.550 0.010 0.000 0.337 174 Y C -1.283 174.618 175.900 0.001 0.000 1.051 174 Y CA -2.660 55.410 58.100 -0.049 0.000 1.121 174 Y CB 0.806 39.213 38.460 -0.089 0.000 1.299 174 Y HN -0.333 nan 8.280 nan 0.000 0.498 175 P HA -0.046 nan 4.420 nan 0.000 0.217 175 P C -0.679 176.727 177.300 0.177 0.000 1.151 175 P CA 1.515 64.719 63.100 0.174 0.000 0.828 175 P CB 0.588 32.370 31.700 0.137 0.000 0.788 176 D N -0.455 120.034 120.400 0.148 0.000 2.619 176 D HA 0.459 5.105 4.640 0.010 0.000 0.241 176 D C -0.577 175.772 176.300 0.082 0.000 1.087 176 D CA -0.315 53.768 54.000 0.137 0.000 0.851 176 D CB 2.373 43.235 40.800 0.103 0.000 1.474 176 D HN -0.146 nan 8.370 nan 0.000 0.478 177 I N 1.396 122.021 120.570 0.091 0.000 2.499 177 I HA 0.055 4.230 4.170 0.010 0.000 0.288 177 I C -0.351 175.805 176.117 0.065 0.000 1.048 177 I CA -0.605 60.690 61.300 -0.009 0.000 1.062 177 I CB 2.059 39.890 38.000 -0.282 0.000 1.238 177 I HN 0.118 nan 8.210 nan 0.000 0.426 178 D N 8.456 128.878 120.400 0.036 0.000 2.358 178 D HA 0.154 4.800 4.640 0.010 0.000 0.258 178 D C -1.589 174.807 176.300 0.160 0.000 1.223 178 D CA -1.917 52.135 54.000 0.085 0.000 0.886 178 D CB 1.366 42.251 40.800 0.141 0.000 1.120 178 D HN 0.226 nan 8.370 nan 0.000 0.482 179 P HA -0.032 nan 4.420 nan 0.000 0.236 179 P C 0.658 178.119 177.300 0.268 0.000 1.177 179 P CA 0.629 63.867 63.100 0.230 0.000 0.773 179 P CB 0.502 32.295 31.700 0.156 0.000 0.878 180 E N -1.200 119.181 120.200 0.301 0.000 2.158 180 E HA -0.161 4.195 4.350 0.010 0.000 0.191 180 E C 2.109 179.111 176.600 0.670 0.000 0.982 180 E CA 0.467 57.174 56.400 0.511 0.000 0.823 180 E CB -0.446 29.446 29.700 0.320 0.000 0.766 180 E HN 0.351 nan 8.360 nan 0.000 0.468 181 H N 0.603 119.991 119.070 0.530 0.000 2.395 181 H HA -0.033 4.528 4.556 0.010 0.000 0.299 181 H C 1.795 177.354 175.328 0.384 0.000 1.070 181 H CA 1.632 58.013 56.048 0.556 0.000 1.356 181 H CB 0.266 30.234 29.762 0.344 0.000 1.401 181 H HN 0.071 nan 8.280 nan 0.000 0.524 182 T N -0.266 114.523 114.554 0.390 0.000 2.674 182 T HA -0.128 4.228 4.350 0.010 0.000 0.265 182 T C 2.161 176.950 174.700 0.149 0.000 1.039 182 T CA 1.330 63.583 62.100 0.254 0.000 1.150 182 T CB -0.909 68.055 68.868 0.160 0.000 0.864 182 T HN 0.541 nan 8.240 nan 0.000 0.427 183 G N 1.186 109.934 108.800 -0.085 0.000 2.529 183 G HA2 -0.185 3.781 3.960 0.010 0.000 0.219 183 G HA3 -0.185 3.781 3.960 0.010 0.000 0.219 183 G C 1.724 176.390 174.900 -0.390 0.000 1.177 183 G CA 1.162 45.891 45.100 -0.619 0.000 0.773 183 G HN 0.594 nan 8.290 nan 0.000 0.573 184 G N -0.710 107.969 108.800 -0.201 0.000 2.443 184 G HA2 -0.155 3.811 3.960 0.010 0.000 0.219 184 G HA3 -0.155 3.811 3.960 0.010 0.000 0.219 184 G C 1.614 176.397 174.900 -0.195 0.000 1.131 184 G CA 1.025 45.837 45.100 -0.479 0.000 0.775 184 G HN 0.503 nan 8.290 nan 0.000 0.547 185 Y N 1.982 122.309 120.300 0.044 0.000 2.242 185 Y HA -0.050 4.506 4.550 0.010 0.000 0.291 185 Y C 2.347 178.309 175.900 0.103 0.000 1.137 185 Y CA 1.636 59.851 58.100 0.193 0.000 1.181 185 Y CB -0.019 38.606 38.460 0.275 0.000 0.989 185 Y HN 0.257 nan 8.280 nan 0.000 0.527 186 I N -0.616 119.974 120.570 0.033 0.000 3.030 186 I HA 0.337 4.512 4.170 0.010 0.000 0.270 186 I C 1.285 177.405 176.117 0.005 0.000 1.211 186 I CA 0.267 61.544 61.300 -0.039 0.000 1.479 186 I CB -1.006 37.032 38.000 0.063 0.000 1.105 186 I HN 0.086 nan 8.210 nan 0.000 0.447 187 A N 1.412 124.272 122.820 0.067 0.000 2.425 187 A HA 0.164 4.490 4.320 0.010 0.000 0.242 187 A C 0.805 178.395 177.584 0.010 0.000 1.077 187 A CA 0.060 52.154 52.037 0.096 0.000 0.781 187 A CB 0.067 19.120 19.000 0.088 0.000 1.020 187 A HN 0.394 nan 8.150 nan 0.000 0.494 188 D N -0.331 120.084 120.400 0.026 0.000 2.240 188 D HA 0.121 4.767 4.640 0.010 0.000 0.206 188 D C 0.444 176.739 176.300 -0.008 0.000 0.963 188 D CA 1.546 55.548 54.000 0.004 0.000 0.863 188 D CB 0.095 40.906 40.800 0.019 0.000 0.973 188 D HN 0.627 nan 8.370 nan 0.000 0.501 189 I N -2.547 118.016 120.570 -0.011 0.000 2.994 189 I HA 0.474 4.649 4.170 0.010 0.000 0.306 189 I C -1.217 174.864 176.117 -0.060 0.000 1.195 189 I CA -1.099 60.176 61.300 -0.041 0.000 1.001 189 I CB 2.539 40.510 38.000 -0.049 0.000 1.244 189 I HN -0.388 nan 8.210 nan 0.000 0.437 190 V N 2.152 122.009 119.914 -0.096 0.000 2.656 190 V HA 0.815 4.941 4.120 0.010 0.000 0.307 190 V C -0.120 175.881 176.094 -0.155 0.000 1.051 190 V CA -0.030 62.194 62.300 -0.127 0.000 0.893 190 V CB 1.876 33.586 31.823 -0.188 0.000 0.999 190 V HN 1.054 nan 8.190 nan 0.000 0.426 191 T N 0.323 114.777 114.554 -0.167 0.000 2.887 191 T HA 0.758 5.114 4.350 0.010 0.000 0.288 191 T C -0.427 174.148 174.700 -0.208 0.000 1.021 191 T CA -0.445 61.550 62.100 -0.174 0.000 1.000 191 T CB 2.155 70.970 68.868 -0.088 0.000 1.034 191 T HN 0.700 nan 8.240 nan 0.000 0.467 192 T N 0.173 114.595 114.554 -0.220 0.000 2.718 192 T HA 0.562 4.918 4.350 0.010 0.000 0.267 192 T C 0.409 175.082 174.700 -0.045 0.000 0.957 192 T CA -0.466 61.563 62.100 -0.118 0.000 1.025 192 T CB 1.325 70.128 68.868 -0.109 0.000 1.355 192 T HN 0.462 nan 8.240 nan 0.000 0.572 193 V N 1.189 121.137 119.914 0.057 0.000 3.643 193 V HA 0.360 4.486 4.120 0.010 0.000 0.280 193 V C 0.274 176.509 176.094 0.234 0.000 1.351 193 V CA 0.562 62.898 62.300 0.061 0.000 1.073 193 V CB 0.218 32.049 31.823 0.013 0.000 0.863 193 V HN 0.908 nan 8.190 nan 0.000 0.436 194 S N -1.270 114.555 115.700 0.207 0.000 2.565 194 S HA 0.436 4.912 4.470 0.010 0.000 0.269 194 S C 0.200 174.724 174.600 -0.126 0.000 1.153 194 S CA -0.588 57.727 58.200 0.192 0.000 0.835 194 S CB 2.074 65.538 63.200 0.441 0.000 1.122 194 S HN 0.061 nan 8.310 nan 0.000 0.462 195 R N 0.808 120.989 120.500 -0.532 0.000 2.092 195 R HA 0.028 4.374 4.340 0.010 0.000 0.231 195 R C 2.017 178.198 176.300 -0.199 0.000 1.119 195 R CA 1.933 57.589 56.100 -0.741 0.000 0.970 195 R CB -1.062 28.644 30.300 -0.990 0.000 0.864 195 R HN 0.862 nan 8.270 nan 0.000 0.440 196 G N -0.668 108.121 108.800 -0.018 0.000 2.403 196 G HA2 -0.292 3.673 3.960 0.010 0.000 0.216 196 G HA3 -0.292 3.673 3.960 0.010 0.000 0.216 196 G C 1.167 176.176 174.900 0.182 0.000 1.154 196 G CA 0.337 45.480 45.100 0.071 0.000 0.784 196 G HN 0.382 nan 8.290 nan 0.000 0.538 197 Y N 0.874 121.247 120.300 0.122 0.000 2.224 197 Y HA -0.047 4.509 4.550 0.009 0.000 0.289 197 Y C 2.451 178.538 175.900 0.312 0.000 1.146 197 Y CA 1.241 59.475 58.100 0.222 0.000 1.182 197 Y CB -0.344 38.267 38.460 0.251 0.000 0.983 197 Y HN 0.136 nan 8.280 nan 0.000 0.524 198 L N -0.214 121.117 121.223 0.179 0.000 2.042 198 L HA -0.233 4.113 4.340 0.010 0.000 0.210 198 L C 2.109 179.152 176.870 0.289 0.000 1.076 198 L CA 1.651 56.583 54.840 0.154 0.000 0.749 198 L CB -0.741 41.306 42.059 -0.020 0.000 0.893 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 I N -0.395 120.248 120.570 0.123 0.000 2.202 199 I HA -0.244 3.932 4.170 0.010 0.000 0.242 199 I C 2.210 178.429 176.117 0.170 0.000 1.091 199 I CA 1.262 62.609 61.300 0.079 0.000 1.368 199 I CB -1.656 36.340 38.000 -0.006 0.000 1.058 199 I HN 0.284 nan 8.210 nan 0.000 0.410 200 D N 1.020 121.505 120.400 0.142 0.000 2.104 200 D HA -0.161 4.485 4.640 0.010 0.000 0.194 200 D C 1.582 177.936 176.300 0.091 0.000 0.994 200 D CA 1.172 55.244 54.000 0.120 0.000 0.830 200 D CB -0.126 40.763 40.800 0.149 0.000 0.959 200 D HN 0.314 nan 8.370 nan 0.000 0.452 201 E N -0.256 119.972 120.200 0.046 0.000 2.370 201 E HA -0.021 4.335 4.350 0.010 0.000 0.194 201 E C 1.339 178.035 176.600 0.161 0.000 1.057 201 E CA -0.364 56.008 56.400 -0.047 0.000 1.011 201 E CB -0.409 29.037 29.700 -0.422 0.000 1.132 201 E HN 0.515 nan 8.360 nan 0.000 0.450 202 W N 1.118 122.478 121.300 0.099 0.000 2.342 202 W HA -0.165 4.501 4.660 0.010 0.000 0.297 202 W C 1.565 178.119 176.519 0.059 0.000 1.213 202 W CA 1.584 59.013 57.345 0.139 0.000 1.251 202 W CB -0.046 29.465 29.460 0.086 0.000 1.136 202 W HN 0.225 nan 8.180 nan 0.000 0.526 203 G N 0.263 109.068 108.800 0.009 0.000 2.475 203 G HA2 -0.378 3.588 3.960 0.010 0.000 0.220 203 G HA3 -0.378 3.588 3.960 0.010 0.000 0.220 203 G C 1.214 176.005 174.900 -0.182 0.000 1.125 203 G CA 1.134 46.172 45.100 -0.105 0.000 0.755 203 G HN 0.412 nan 8.290 nan 0.000 0.565 204 F N -0.045 119.705 119.950 -0.333 0.000 2.243 204 F HA 0.329 4.861 4.527 0.010 0.000 0.287 204 F C 2.236 177.792 175.800 -0.407 0.000 1.067 204 F CA 0.322 58.095 58.000 -0.378 0.000 1.304 204 F CB -0.102 38.633 39.000 -0.442 0.000 1.087 204 F HN 0.087 nan 8.300 nan 0.000 0.513 205 F N 0.694 120.495 119.950 -0.248 0.000 2.269 205 F HA -0.094 4.438 4.527 0.009 0.000 0.301 205 F C 2.511 177.826 175.800 -0.808 0.000 1.082 205 F CA 0.926 58.748 58.000 -0.297 0.000 1.360 205 F CB -0.469 38.570 39.000 0.065 0.000 1.041 205 F HN -0.106 nan 8.300 nan 0.000 0.512 206 R N 1.040 120.800 120.500 -1.232 0.000 2.211 206 R HA -0.211 4.135 4.340 0.010 0.000 0.240 206 R C 1.460 177.252 176.300 -0.846 0.000 1.144 206 R CA 1.623 56.834 56.100 -1.482 0.000 0.992 206 R CB -0.510 28.980 30.300 -1.351 0.000 0.869 206 R HN 0.402 nan 8.270 nan 0.000 0.462 207 N N -1.065 117.049 118.700 -0.976 0.000 2.364 207 N HA -0.147 4.599 4.740 0.010 0.000 0.183 207 N C 0.130 174.919 175.510 -1.202 0.000 1.022 207 N CA 0.988 53.343 53.050 -1.159 0.000 0.883 207 N CB 0.094 37.540 38.487 -1.736 0.000 0.965 207 N HN 0.209 nan 8.380 nan 0.000 0.438 208 F N 0.464 120.208 119.950 -0.344 0.000 2.698 208 F HA 0.235 4.768 4.527 0.009 0.000 0.304 208 F C 0.338 176.012 175.800 -0.209 0.000 1.108 208 F CA -0.686 57.180 58.000 -0.223 0.000 1.263 208 F CB 0.022 38.918 39.000 -0.173 0.000 1.013 208 F HN -0.146 nan 8.300 nan 0.000 0.532 209 E N 1.737 121.840 120.200 -0.162 0.000 3.655 209 E HA -0.132 4.224 4.350 0.010 0.000 0.282 209 E C 1.364 177.811 176.600 -0.254 0.000 0.811 209 E CA 1.674 57.993 56.400 -0.135 0.000 0.985 209 E CB 0.098 29.750 29.700 -0.081 0.000 0.926 209 E HN 0.766 nan 8.360 nan 0.000 0.560 210 G N 4.555 112.951 108.800 -0.673 0.000 2.383 210 G HA2 -0.343 3.622 3.960 0.010 0.000 0.229 210 G HA3 -0.343 3.622 3.960 0.010 0.000 0.229 210 G C 0.746 175.376 174.900 -0.450 0.000 1.089 210 G CA 0.609 45.130 45.100 -0.964 0.000 0.640 210 G HN 0.590 nan 8.290 nan 0.000 0.510 211 K N -0.092 120.185 120.400 -0.205 0.000 2.399 211 K HA 0.616 4.942 4.320 0.010 0.000 0.204 211 K C 0.240 176.785 176.600 -0.090 0.000 1.023 211 K CA -0.289 55.936 56.287 -0.102 0.000 1.127 211 K CB 0.831 33.314 32.500 -0.028 0.000 0.856 211 K HN 0.501 nan 8.250 nan 0.000 0.514 212 I N 0.865 121.371 120.570 -0.107 0.000 2.378 212 I HA 0.328 4.504 4.170 0.010 0.000 0.291 212 I C -0.857 175.205 176.117 -0.091 0.000 0.992 212 I CA 0.025 61.290 61.300 -0.058 0.000 1.154 212 I CB 2.181 40.225 38.000 0.073 0.000 1.315 212 I HN 0.150 nan 8.210 nan 0.000 0.448 213 T N 5.459 119.932 114.554 -0.135 0.000 2.654 213 T HA 0.621 4.977 4.350 0.010 0.000 0.289 213 T C -1.762 172.840 174.700 -0.163 0.000 1.062 213 T CA -0.328 61.678 62.100 -0.156 0.000 1.041 213 T CB 0.876 69.595 68.868 -0.249 0.000 1.417 213 T HN 0.439 nan 8.240 nan 0.000 0.510 214 Y N -0.666 119.465 120.300 -0.282 0.000 2.512 214 Y HA 0.839 5.395 4.550 0.010 0.000 0.348 214 Y C -1.615 174.022 175.900 -0.438 0.000 0.990 214 Y CA -1.177 56.714 58.100 -0.349 0.000 1.033 214 Y CB 1.343 39.582 38.460 -0.369 0.000 1.259 214 Y HN 0.298 nan 8.280 nan 0.000 0.461 215 V N 4.895 124.586 119.914 -0.372 0.000 2.488 215 V HA 0.283 4.409 4.120 0.010 0.000 0.293 215 V C -0.668 175.266 176.094 -0.267 0.000 1.027 215 V CA -0.967 61.016 62.300 -0.528 0.000 0.862 215 V CB 0.844 32.099 31.823 -0.947 0.000 1.008 215 V HN 0.793 nan 8.190 nan 0.000 0.428 216 F N 2.739 122.706 119.950 0.028 0.000 2.602 216 F HA 0.131 4.664 4.527 0.010 0.000 0.367 216 F C 1.408 177.090 175.800 -0.198 0.000 1.126 216 F CA 0.486 58.536 58.000 0.083 0.000 1.321 216 F CB 0.423 39.624 39.000 0.335 0.000 1.094 216 F HN 0.522 nan 8.300 nan 0.000 0.594 217 N N 0.235 118.653 118.700 -0.468 0.000 2.263 217 N HA 0.415 5.161 4.740 0.010 0.000 0.239 217 N C 0.206 175.123 175.510 -0.989 0.000 1.317 217 N CA -0.087 52.406 53.050 -0.928 0.000 0.909 217 N CB 0.430 38.130 38.487 -1.311 0.000 1.171 217 N HN 0.682 nan 8.380 nan 0.000 0.492 218 G N -0.780 106.844 108.800 -1.960 0.000 3.108 218 G HA2 0.667 4.632 3.960 0.010 0.000 0.268 218 G HA3 0.667 4.632 3.960 0.010 0.000 0.268 218 G C -1.543 172.770 174.900 -0.979 0.000 1.361 218 G CA -0.278 43.973 45.100 -1.414 0.000 1.047 218 G HN 0.441 nan 8.290 nan 0.000 0.540 219 I N -0.962 119.335 120.570 -0.456 0.000 2.686 219 I HA 0.480 4.656 4.170 0.010 0.000 0.295 219 I C -1.689 174.549 176.117 0.202 0.000 1.114 219 I CA -0.941 60.363 61.300 0.007 0.000 1.038 219 I CB 2.558 40.578 38.000 0.033 0.000 1.238 219 I HN 0.381 nan 8.210 nan 0.000 0.420 220 D N 5.830 126.483 120.400 0.421 0.000 2.494 220 D HA 0.195 4.841 4.640 0.010 0.000 0.217 220 D C 0.372 176.891 176.300 0.365 0.000 1.153 220 D CA -0.016 54.219 54.000 0.392 0.000 0.954 220 D CB 0.304 41.327 40.800 0.373 0.000 1.034 220 D HN 0.606 nan 8.370 nan 0.000 0.518 221 c N 2.025 120.792 118.600 0.279 0.000 2.511 221 c HA -0.037 4.539 4.570 0.010 0.000 0.277 221 c C 2.498 176.716 174.090 0.213 0.000 1.451 221 c CA 0.771 57.252 56.329 0.254 0.000 1.735 221 c CB -1.718 40.893 42.510 0.169 0.000 1.704 221 c HN 0.747 nan 8.230 nan 0.000 0.571 222 S N 0.020 115.843 115.700 0.205 0.000 2.387 222 S HA -0.148 4.328 4.470 0.010 0.000 0.226 222 S C 1.621 176.316 174.600 0.158 0.000 1.026 222 S CA 0.996 59.305 58.200 0.182 0.000 0.972 222 S CB -0.661 62.642 63.200 0.171 0.000 0.814 222 S HN 0.595 nan 8.310 nan 0.000 0.477 223 F N 1.107 121.023 119.950 -0.057 0.000 2.149 223 F HA 0.278 4.811 4.527 0.010 0.000 0.294 223 F C 0.496 175.985 175.800 -0.518 0.000 1.095 223 F CA 0.195 57.960 58.000 -0.392 0.000 1.276 223 F CB -0.070 38.586 39.000 -0.573 0.000 1.023 223 F HN 0.166 nan 8.300 nan 0.000 0.480 224 W N 2.788 124.166 121.300 0.131 0.000 1.664 224 W HA 0.197 4.863 4.660 0.010 0.000 0.428 224 W C -0.303 176.211 176.519 -0.009 0.000 0.726 224 W CA -0.589 56.791 57.345 0.059 0.000 1.774 224 W CB -0.430 29.099 29.460 0.115 0.000 1.801 224 W HN -0.040 nan 8.180 nan 0.000 0.243 225 N N -0.142 118.600 118.700 0.070 0.000 2.287 225 N HA 0.123 4.869 4.740 0.010 0.000 0.289 225 N C 0.505 176.105 175.510 0.151 0.000 1.066 225 N CA -0.556 52.574 53.050 0.133 0.000 0.841 225 N CB 1.576 40.167 38.487 0.173 0.000 1.599 225 N HN 0.177 nan 8.380 nan 0.000 0.476 226 E N 0.656 120.924 120.200 0.113 0.000 2.204 226 E HA -0.174 4.182 4.350 0.010 0.000 0.195 226 E C 1.221 177.871 176.600 0.083 0.000 0.990 226 E CA 1.395 57.845 56.400 0.083 0.000 0.821 226 E CB 0.048 29.774 29.700 0.044 0.000 0.750 226 E HN 0.806 nan 8.360 nan 0.000 0.477 227 S N 0.444 116.193 115.700 0.081 0.000 2.407 227 S HA -0.260 4.216 4.470 0.010 0.000 0.235 227 S C 1.791 176.366 174.600 -0.042 0.000 1.036 227 S CA 1.222 59.420 58.200 -0.002 0.000 1.013 227 S CB -0.714 62.453 63.200 -0.056 0.000 0.820 227 S HN 0.318 nan 8.310 nan 0.000 0.476 228 Y N 2.030 122.275 120.300 -0.093 0.000 2.421 228 Y HA 0.283 4.839 4.550 0.009 0.000 0.292 228 Y C 1.369 177.220 175.900 -0.082 0.000 1.136 228 Y CA 0.135 58.166 58.100 -0.115 0.000 1.255 228 Y CB -0.446 37.896 38.460 -0.196 0.000 0.991 228 Y HN 0.265 nan 8.280 nan 0.000 0.552 229 L N -0.559 120.714 121.223 0.085 0.000 2.448 229 L HA 0.524 4.870 4.340 0.010 0.000 0.258 229 L C 0.293 177.165 176.870 0.003 0.000 1.104 229 L CA -0.695 54.164 54.840 0.033 0.000 0.800 229 L CB 1.165 43.237 42.059 0.021 0.000 1.241 229 L HN -0.064 nan 8.230 nan 0.000 0.472 230 T N -1.863 112.688 114.554 -0.007 0.000 3.041 230 T HA 0.718 5.074 4.350 0.010 0.000 0.321 230 T C -0.402 174.287 174.700 -0.019 0.000 1.184 230 T CA -0.134 61.957 62.100 -0.015 0.000 1.050 230 T CB 1.703 70.561 68.868 -0.016 0.000 1.159 230 T HN 1.315 nan 8.240 nan 0.000 0.469 231 G N 1.737 110.524 108.800 -0.021 0.000 2.555 231 G HA2 0.353 4.319 3.960 0.010 0.000 0.686 231 G HA3 0.353 4.319 3.960 0.010 0.000 0.686 231 G C -0.210 174.674 174.900 -0.026 0.000 1.275 231 G CA -0.168 44.917 45.100 -0.024 0.000 0.871 231 G HN 2.013 nan 8.290 nan 0.000 0.603 232 S N -0.525 115.158 115.700 -0.029 0.000 2.661 232 S HA 0.530 5.006 4.470 0.010 0.000 0.265 232 S C 1.572 176.148 174.600 -0.040 0.000 1.225 232 S CA 0.502 58.683 58.200 -0.032 0.000 0.986 232 S CB 1.609 64.790 63.200 -0.031 0.000 1.008 232 S HN 0.965 nan 8.310 nan 0.000 0.565 233 R N 0.101 120.573 120.500 -0.046 0.000 2.066 233 R HA -0.099 4.247 4.340 0.010 0.000 0.232 233 R C 1.380 177.641 176.300 -0.065 0.000 1.131 233 R CA 1.938 58.003 56.100 -0.059 0.000 0.955 233 R CB -0.719 29.539 30.300 -0.071 0.000 0.851 233 R HN 0.730 nan 8.270 nan 0.000 0.432 234 D N 0.282 120.647 120.400 -0.059 0.000 2.123 234 D HA -0.164 4.482 4.640 0.010 0.000 0.196 234 D C 1.739 178.007 176.300 -0.052 0.000 0.992 234 D CA 1.383 55.349 54.000 -0.057 0.000 0.833 234 D CB -0.131 40.641 40.800 -0.047 0.000 0.954 234 D HN 0.379 nan 8.370 nan 0.000 0.455 235 E N 0.238 120.411 120.200 -0.046 0.000 2.051 235 E HA -0.111 4.244 4.350 0.010 0.000 0.192 235 E C 2.222 178.792 176.600 -0.051 0.000 0.991 235 E CA 0.698 57.072 56.400 -0.043 0.000 0.799 235 E CB 0.004 29.683 29.700 -0.035 0.000 0.748 235 E HN 0.233 nan 8.360 nan 0.000 0.449 236 R N 0.833 121.300 120.500 -0.056 0.000 2.096 236 R HA -0.102 4.244 4.340 0.010 0.000 0.235 236 R C 2.358 178.606 176.300 -0.087 0.000 1.127 236 R CA 1.038 57.098 56.100 -0.068 0.000 0.968 236 R CB -0.164 30.097 30.300 -0.065 0.000 0.861 236 R HN 0.048 nan 8.270 nan 0.000 0.440 237 K N 1.399 121.749 120.400 -0.083 0.000 2.044 237 K HA -0.164 4.162 4.320 0.010 0.000 0.204 237 K C 2.089 178.640 176.600 -0.082 0.000 1.049 237 K CA 1.277 57.510 56.287 -0.089 0.000 0.945 237 K CB 0.072 32.519 32.500 -0.089 0.000 0.724 237 K HN -0.141 nan 8.250 nan 0.000 0.440 238 K N 0.793 121.152 120.400 -0.068 0.000 2.044 238 K HA -0.175 4.151 4.320 0.010 0.000 0.210 238 K C 2.130 178.690 176.600 -0.067 0.000 1.049 238 K CA 2.167 58.420 56.287 -0.056 0.000 0.927 238 K CB -0.540 31.933 32.500 -0.045 0.000 0.713 238 K HN 0.120 nan 8.250 nan 0.000 0.443 239 S N -0.297 115.359 115.700 -0.073 0.000 2.356 239 S HA -0.135 4.341 4.470 0.010 0.000 0.223 239 S C 1.943 176.463 174.600 -0.133 0.000 1.032 239 S CA 1.293 59.443 58.200 -0.082 0.000 1.005 239 S CB -0.376 62.784 63.200 -0.068 0.000 0.867 239 S HN 0.389 nan 8.310 nan 0.000 0.449 240 L N 1.161 122.283 121.223 -0.168 0.000 2.093 240 L HA 0.156 4.502 4.340 0.010 0.000 0.208 240 L C 2.303 178.940 176.870 -0.388 0.000 1.085 240 L CA 1.331 55.993 54.840 -0.297 0.000 0.755 240 L CB -0.410 41.495 42.059 -0.257 0.000 0.904 240 L HN 0.374 nan 8.230 nan 0.000 0.435 241 L N -0.969 120.145 121.223 -0.182 0.000 2.042 241 L HA -0.231 4.114 4.340 0.010 0.000 0.210 241 L C 2.679 179.513 176.870 -0.059 0.000 1.076 241 L CA 1.642 56.437 54.840 -0.075 0.000 0.749 241 L CB -0.736 41.309 42.059 -0.022 0.000 0.893 241 L HN 0.498 nan 8.230 nan 0.000 0.432 242 S N -0.810 114.843 115.700 -0.078 0.000 2.428 242 S HA -0.154 4.322 4.470 0.010 0.000 0.230 242 S C 1.849 176.412 174.600 -0.061 0.000 1.014 242 S CA 0.560 58.737 58.200 -0.039 0.000 0.957 242 S CB -0.260 62.921 63.200 -0.031 0.000 0.784 242 S HN 0.326 nan 8.310 nan 0.000 0.499 243 K N 0.543 120.832 120.400 -0.185 0.000 2.286 243 K HA -0.005 4.321 4.320 0.010 0.000 0.203 243 K C 0.269 176.839 176.600 -0.050 0.000 1.045 243 K CA 1.260 57.424 56.287 -0.204 0.000 0.935 243 K CB -0.328 31.942 32.500 -0.383 0.000 0.737 243 K HN 0.600 nan 8.250 nan 0.000 0.460 244 F N 0.109 120.098 119.950 0.065 0.000 2.850 244 F HA 0.237 4.769 4.527 0.009 0.000 0.306 244 F C 0.998 176.830 175.800 0.053 0.000 1.162 244 F CA -0.661 57.378 58.000 0.065 0.000 1.327 244 F CB 0.788 39.834 39.000 0.077 0.000 0.953 244 F HN 0.015 nan 8.300 nan 0.000 0.507 245 G N 1.776 110.683 108.800 0.177 0.000 2.379 245 G HA2 -0.328 3.637 3.960 0.010 0.000 0.297 245 G HA3 -0.328 3.637 3.960 0.010 0.000 0.297 245 G C -0.165 174.802 174.900 0.113 0.000 1.004 245 G CA 0.265 45.436 45.100 0.118 0.000 0.921 245 G HN 0.433 nan 8.290 nan 0.000 0.511 246 M N 0.630 120.297 119.600 0.113 0.000 2.395 246 M HA 0.320 4.805 4.480 0.010 0.000 0.307 246 M C 0.029 176.359 176.300 0.050 0.000 1.091 246 M CA -1.004 54.352 55.300 0.092 0.000 0.919 246 M CB 1.698 34.375 32.600 0.127 0.000 1.662 246 M HN 0.339 nan 8.290 nan 0.000 0.440 247 D N 1.956 122.378 120.400 0.036 0.000 2.440 247 D HA 0.187 4.833 4.640 0.010 0.000 0.269 247 D C -0.502 175.800 176.300 0.004 0.000 1.249 247 D CA -0.344 53.666 54.000 0.016 0.000 1.055 247 D CB 0.432 41.241 40.800 0.016 0.000 1.104 247 D HN 0.476 nan 8.370 nan 0.000 0.561 248 E N -1.356 118.840 120.200 -0.007 0.000 2.313 248 E HA 0.531 4.887 4.350 0.010 0.000 0.276 248 E C -0.049 176.536 176.600 -0.024 0.000 1.031 248 E CA -0.401 55.987 56.400 -0.020 0.000 0.857 248 E CB 1.174 30.860 29.700 -0.024 0.000 1.040 248 E HN 0.568 nan 8.360 nan 0.000 0.408 249 G N 0.669 109.446 108.800 -0.038 0.000 2.506 249 G HA2 0.263 4.229 3.960 0.010 0.000 0.292 249 G HA3 0.263 4.229 3.960 0.010 0.000 0.292 249 G C -1.156 173.701 174.900 -0.072 0.000 1.425 249 G CA -0.824 44.249 45.100 -0.046 0.000 0.788 249 G HN 0.333 nan 8.290 nan 0.000 0.490 250 V N 1.055 120.929 119.914 -0.067 0.000 2.446 250 V HA 0.381 4.507 4.120 0.010 0.000 0.276 250 V C 0.354 176.312 176.094 -0.227 0.000 1.030 250 V CA 0.127 62.351 62.300 -0.127 0.000 1.033 250 V CB 0.731 32.527 31.823 -0.045 0.000 0.993 250 V HN 0.669 nan 8.190 nan 0.000 0.477 251 T N 6.741 121.100 114.554 -0.325 0.000 2.758 251 T HA 0.633 4.989 4.350 0.010 0.000 0.285 251 T C -0.577 173.899 174.700 -0.373 0.000 0.981 251 T CA -0.040 61.909 62.100 -0.252 0.000 0.965 251 T CB 0.351 69.135 68.868 -0.140 0.000 0.927 251 T HN 0.307 nan 8.240 nan 0.000 0.448 252 F N 3.242 123.073 119.950 -0.198 0.000 2.480 252 F HA 0.727 5.259 4.527 0.007 0.000 0.329 252 F C 0.213 176.037 175.800 0.039 0.000 1.091 252 F CA -1.390 56.576 58.000 -0.056 0.000 0.972 252 F CB 1.669 40.568 39.000 -0.168 0.000 1.150 252 F HN 0.453 nan 8.300 nan 0.000 0.467 253 M N 3.399 123.173 119.600 0.290 0.000 2.550 253 M HA 0.703 5.189 4.480 0.010 0.000 0.292 253 M C -2.204 174.276 176.300 0.299 0.000 1.221 253 M CA -0.620 54.837 55.300 0.262 0.000 0.873 253 M CB 2.984 35.673 32.600 0.149 0.000 1.727 253 M HN 0.535 nan 8.290 nan 0.000 0.459 254 F N 4.240 124.275 119.950 0.142 0.000 2.529 254 F HA 0.829 5.361 4.527 0.009 0.000 0.320 254 F C -1.909 173.956 175.800 0.107 0.000 1.118 254 F CA -0.756 57.315 58.000 0.117 0.000 0.915 254 F CB 1.427 40.485 39.000 0.097 0.000 1.161 254 F HN 0.626 nan 8.300 nan 0.000 0.445 255 I N 5.600 125.830 120.570 -0.568 0.000 2.478 255 I HA 0.873 5.049 4.170 0.010 0.000 0.287 255 I C -0.144 175.617 176.117 -0.593 0.000 1.042 255 I CA -0.815 60.273 61.300 -0.354 0.000 1.067 255 I CB 1.563 39.448 38.000 -0.191 0.000 1.233 255 I HN 0.873 nan 8.210 nan 0.000 0.431 256 G N 3.892 112.533 108.800 -0.266 0.000 2.328 256 G HA2 0.235 4.200 3.960 0.010 0.000 0.299 256 G HA3 0.235 4.200 3.960 0.010 0.000 0.299 256 G C -1.747 173.288 174.900 0.224 0.000 1.435 256 G CA -1.158 43.877 45.100 -0.109 0.000 0.865 256 G HN 0.721 nan 8.290 nan 0.000 0.601 257 R N -0.362 120.245 120.500 0.177 0.000 2.491 257 R HA 0.442 4.787 4.340 0.010 0.000 0.283 257 R C -0.488 176.079 176.300 0.444 0.000 1.072 257 R CA -0.366 55.844 56.100 0.183 0.000 1.048 257 R CB 0.084 30.447 30.300 0.106 0.000 0.983 257 R HN 0.200 nan 8.270 nan 0.000 0.450 258 F N 5.158 125.186 119.950 0.130 0.000 2.434 258 F HA 0.190 4.722 4.527 0.010 0.000 0.358 258 F C 0.142 175.986 175.800 0.074 0.000 1.136 258 F CA -0.950 57.104 58.000 0.090 0.000 1.157 258 F CB -0.124 38.907 39.000 0.052 0.000 1.167 258 F HN 0.634 nan 8.300 nan 0.000 0.539 259 D N 1.361 121.910 120.400 0.247 0.000 2.798 259 D HA 0.416 5.061 4.640 0.010 0.000 0.308 259 D C 0.824 177.187 176.300 0.104 0.000 1.187 259 D CA -0.694 53.397 54.000 0.151 0.000 1.033 259 D CB 1.213 42.088 40.800 0.124 0.000 1.445 259 D HN 0.022 nan 8.370 nan 0.000 0.550 260 R N -0.608 119.927 120.500 0.057 0.000 2.062 260 R HA 0.288 4.633 4.340 0.010 0.000 0.218 260 R C 1.246 177.483 176.300 -0.106 0.000 1.161 260 R CA 1.199 57.302 56.100 0.005 0.000 0.994 260 R CB -0.449 29.852 30.300 0.003 0.000 0.888 260 R HN 0.640 nan 8.270 nan 0.000 0.442 261 G N 0.975 109.683 108.800 -0.154 0.000 4.432 261 G HA2 0.145 4.111 3.960 0.010 0.000 0.294 261 G HA3 0.145 4.111 3.960 0.010 0.000 0.294 261 G C 0.512 175.287 174.900 -0.208 0.000 1.141 261 G CA -0.297 44.520 45.100 -0.472 0.000 0.895 261 G HN 0.049 nan 8.290 nan 0.000 0.548 262 Q N 0.180 119.985 119.800 0.010 0.000 2.596 262 Q HA 0.207 4.553 4.340 0.010 0.000 0.190 262 Q C 1.515 177.585 176.000 0.117 0.000 0.905 262 Q CA 0.168 55.997 55.803 0.044 0.000 0.846 262 Q CB -0.072 28.672 28.738 0.011 0.000 1.117 262 Q HN 0.137 nan 8.270 nan 0.000 0.630 263 K N 0.235 120.731 120.400 0.159 0.000 2.361 263 K HA 0.148 4.474 4.320 0.010 0.000 0.196 263 K C 0.672 177.455 176.600 0.305 0.000 1.039 263 K CA 0.799 57.203 56.287 0.196 0.000 1.001 263 K CB 0.598 33.242 32.500 0.241 0.000 0.795 263 K HN 0.598 nan 8.250 nan 0.000 0.495 264 G N 1.614 110.607 108.800 0.322 0.000 2.142 264 G HA2 -0.233 3.733 3.960 0.010 0.000 0.225 264 G HA3 -0.233 3.733 3.960 0.010 0.000 0.225 264 G C 0.690 175.586 174.900 -0.006 0.000 1.015 264 G CA 0.334 45.570 45.100 0.228 0.000 0.716 264 G HN 0.171 nan 8.290 nan 0.000 0.508 265 V N 1.068 120.899 119.914 -0.139 0.000 2.515 265 V HA -0.114 4.012 4.120 0.010 0.000 0.250 265 V C 2.830 178.598 176.094 -0.545 0.000 1.058 265 V CA 2.982 64.898 62.300 -0.639 0.000 1.064 265 V CB -0.208 31.068 31.823 -0.912 0.000 0.675 265 V HN 0.698 nan 8.190 nan 0.000 0.461 266 D N -0.106 120.122 120.400 -0.285 0.000 2.133 266 D HA -0.199 4.447 4.640 0.010 0.000 0.195 266 D C 2.015 178.173 176.300 -0.236 0.000 0.997 266 D CA 1.956 55.831 54.000 -0.209 0.000 0.840 266 D CB -1.012 39.845 40.800 0.095 0.000 0.947 266 D HN 0.406 nan 8.370 nan 0.000 0.452 267 V N 0.525 120.354 119.914 -0.142 0.000 2.427 267 V HA -0.181 3.945 4.120 0.010 0.000 0.248 267 V C 2.585 178.531 176.094 -0.246 0.000 1.051 267 V CA 1.269 63.480 62.300 -0.149 0.000 1.048 267 V CB -0.603 31.121 31.823 -0.166 0.000 0.666 267 V HN 0.142 nan 8.190 nan 0.000 0.456 268 L N -0.294 120.728 121.223 -0.335 0.000 2.056 268 L HA -0.087 4.259 4.340 0.010 0.000 0.207 268 L C 2.173 178.729 176.870 -0.523 0.000 1.078 268 L CA 1.805 56.411 54.840 -0.390 0.000 0.749 268 L CB -0.525 41.273 42.059 -0.434 0.000 0.901 268 L HN 0.192 nan 8.230 nan 0.000 0.433 269 L N -0.550 120.232 121.223 -0.735 0.000 2.017 269 L HA -0.247 4.099 4.340 0.010 0.000 0.208 269 L C 2.646 179.103 176.870 -0.688 0.000 1.073 269 L CA 1.715 55.955 54.840 -1.001 0.000 0.745 269 L CB -0.652 40.270 42.059 -1.894 0.000 0.894 269 L HN 0.272 nan 8.230 nan 0.000 0.432 270 K N 0.142 120.266 120.400 -0.460 0.000 2.057 270 K HA -0.161 4.164 4.320 0.010 0.000 0.207 270 K C 2.144 178.675 176.600 -0.115 0.000 1.049 270 K CA 1.280 57.554 56.287 -0.022 0.000 0.931 270 K CB -0.107 32.455 32.500 0.103 0.000 0.714 270 K HN 0.285 nan 8.250 nan 0.000 0.440 271 A N 0.753 123.452 122.820 -0.203 0.000 1.972 271 A HA -0.114 4.212 4.320 0.010 0.000 0.219 271 A C 1.990 179.424 177.584 -0.251 0.000 1.169 271 A CA 1.190 53.108 52.037 -0.199 0.000 0.635 271 A CB -0.440 18.437 19.000 -0.205 0.000 0.810 271 A HN 0.299 nan 8.150 nan 0.000 0.446 272 I N -0.465 119.894 120.570 -0.352 0.000 2.286 272 I HA -0.203 3.973 4.170 0.010 0.000 0.245 272 I C 2.430 178.345 176.117 -0.336 0.000 1.104 272 I CA 1.145 62.198 61.300 -0.412 0.000 1.397 272 I CB -0.378 37.273 38.000 -0.581 0.000 1.072 272 I HN 0.401 nan 8.210 nan 0.000 0.417 273 E N 0.980 121.045 120.200 -0.226 0.000 2.070 273 E HA -0.261 4.095 4.350 0.010 0.000 0.197 273 E C 2.280 178.773 176.600 -0.179 0.000 1.004 273 E CA 1.580 57.894 56.400 -0.144 0.000 0.805 273 E CB -0.266 29.449 29.700 0.024 0.000 0.744 273 E HN 0.531 nan 8.360 nan 0.000 0.451 274 I N 1.028 121.511 120.570 -0.146 0.000 2.163 274 I HA -0.294 3.882 4.170 0.010 0.000 0.243 274 I C 2.497 178.518 176.117 -0.160 0.000 1.085 274 I CA 1.127 62.352 61.300 -0.125 0.000 1.347 274 I CB -0.241 37.701 38.000 -0.097 0.000 1.044 274 I HN 0.088 nan 8.210 nan 0.000 0.408 275 L N 0.286 121.396 121.223 -0.188 0.000 2.109 275 L HA -0.137 4.209 4.340 0.010 0.000 0.207 275 L C 2.726 179.350 176.870 -0.411 0.000 1.086 275 L CA 1.266 56.023 54.840 -0.137 0.000 0.760 275 L CB -0.653 41.435 42.059 0.048 0.000 0.910 275 L HN 0.360 nan 8.230 nan 0.000 0.437 276 S N -0.593 114.564 115.700 -0.904 0.000 2.484 276 S HA -0.187 4.289 4.470 0.010 0.000 0.250 276 S C 1.691 175.853 174.600 -0.729 0.000 0.995 276 S CA 1.449 58.669 58.200 -1.634 0.000 0.967 276 S CB -0.445 62.102 63.200 -1.087 0.000 0.752 276 S HN 0.560 nan 8.310 nan 0.000 0.517 277 S N -1.136 114.350 115.700 -0.356 0.000 2.666 277 S HA 0.389 4.865 4.470 0.010 0.000 0.239 277 S C 0.248 174.806 174.600 -0.070 0.000 1.031 277 S CA -0.809 57.300 58.200 -0.153 0.000 1.015 277 S CB 0.219 63.352 63.200 -0.111 0.000 0.981 277 S HN 0.177 nan 8.310 nan 0.000 0.547 278 K N 2.038 122.405 120.400 -0.054 0.000 2.107 278 K HA 0.287 4.613 4.320 0.010 0.000 0.251 278 K C 0.923 177.562 176.600 0.066 0.000 1.012 278 K CA -0.402 55.892 56.287 0.012 0.000 0.920 278 K CB 0.845 33.359 32.500 0.024 0.000 1.033 278 K HN 0.133 nan 8.250 nan 0.000 0.478 279 K N 1.564 122.000 120.400 0.060 0.000 2.097 279 K HA -0.144 4.182 4.320 0.010 0.000 0.206 279 K C 1.065 177.727 176.600 0.103 0.000 1.049 279 K CA 1.445 57.775 56.287 0.072 0.000 0.933 279 K CB 0.317 32.845 32.500 0.048 0.000 0.717 279 K HN 0.476 nan 8.250 nan 0.000 0.442 280 E N -0.116 120.147 120.200 0.104 0.000 2.502 280 E HA -0.132 4.224 4.350 0.010 0.000 0.194 280 E C 1.546 178.227 176.600 0.134 0.000 1.062 280 E CA 0.205 56.663 56.400 0.096 0.000 0.867 280 E CB -0.340 29.400 29.700 0.066 0.000 0.888 280 E HN 0.303 nan 8.360 nan 0.000 0.510 281 F N 3.644 123.608 119.950 0.024 0.000 2.146 281 F HA -0.182 4.349 4.527 0.007 0.000 0.298 281 F C 2.502 178.338 175.800 0.059 0.000 1.096 281 F CA 2.045 60.066 58.000 0.034 0.000 1.275 281 F CB -0.086 38.913 39.000 -0.001 0.000 1.008 281 F HN 0.007 nan 8.300 nan 0.000 0.480 282 Q N -0.010 119.861 119.800 0.119 0.000 2.197 282 Q HA -0.274 4.072 4.340 0.010 0.000 0.207 282 Q C 1.467 177.442 176.000 -0.040 0.000 0.984 282 Q CA 2.179 58.004 55.803 0.036 0.000 0.869 282 Q CB -1.035 27.759 28.738 0.092 0.000 0.906 282 Q HN 0.551 nan 8.270 nan 0.000 0.426 283 E N 0.164 120.349 120.200 -0.024 0.000 2.511 283 E HA 0.074 4.430 4.350 0.010 0.000 0.196 283 E C 0.187 176.756 176.600 -0.051 0.000 1.066 283 E CA 0.194 56.581 56.400 -0.022 0.000 0.871 283 E CB 0.084 29.790 29.700 0.011 0.000 0.863 283 E HN 0.457 nan 8.360 nan 0.000 0.520 284 M N 0.475 119.996 119.600 -0.133 0.000 2.664 284 M HA 0.451 4.937 4.480 0.010 0.000 0.314 284 M C -0.262 175.883 176.300 -0.259 0.000 1.200 284 M CA -0.818 54.391 55.300 -0.150 0.000 0.916 284 M CB 1.950 34.443 32.600 -0.177 0.000 1.717 284 M HN -0.272 nan 8.290 nan 0.000 0.470 285 R N 1.294 121.611 120.500 -0.305 0.000 2.621 285 R HA 0.649 4.995 4.340 0.010 0.000 0.284 285 R C -1.872 174.152 176.300 -0.460 0.000 0.998 285 R CA -0.450 55.508 56.100 -0.238 0.000 0.895 285 R CB 1.693 31.947 30.300 -0.077 0.000 1.195 285 R HN 0.566 nan 8.270 nan 0.000 0.450 286 F N 2.222 122.213 119.950 0.068 0.000 2.518 286 F HA 0.549 5.081 4.527 0.008 0.000 0.323 286 F C 0.294 176.142 175.800 0.081 0.000 1.129 286 F CA -0.692 57.362 58.000 0.091 0.000 0.920 286 F CB 1.768 40.772 39.000 0.006 0.000 1.160 286 F HN 0.225 nan 8.300 nan 0.000 0.440 287 I N 5.149 125.874 120.570 0.258 0.000 2.382 287 I HA 0.395 4.571 4.170 0.010 0.000 0.285 287 I C -0.817 175.426 176.117 0.211 0.000 1.007 287 I CA -0.341 61.064 61.300 0.174 0.000 1.142 287 I CB 1.252 39.349 38.000 0.161 0.000 1.289 287 I HN 0.439 nan 8.210 nan 0.000 0.453 288 I N 7.487 128.165 120.570 0.181 0.000 2.328 288 I HA 0.442 4.618 4.170 0.010 0.000 0.287 288 I C -0.360 175.945 176.117 0.313 0.000 1.012 288 I CA -0.325 61.129 61.300 0.258 0.000 1.195 288 I CB 1.162 39.221 38.000 0.098 0.000 1.350 288 I HN 0.400 nan 8.210 nan 0.000 0.464 289 I N 5.353 126.156 120.570 0.389 0.000 2.474 289 I HA 0.822 4.998 4.170 0.010 0.000 0.294 289 I C 0.451 176.705 176.117 0.229 0.000 1.005 289 I CA -0.171 61.271 61.300 0.236 0.000 1.113 289 I CB 1.917 39.995 38.000 0.130 0.000 1.289 289 I HN 0.792 nan 8.210 nan 0.000 0.436 290 G N 4.584 113.352 108.800 -0.053 0.000 2.357 290 G HA2 0.213 4.179 3.960 0.010 0.000 0.643 290 G HA3 0.213 4.179 3.960 0.010 0.000 0.643 290 G C -1.851 172.418 174.900 -1.051 0.000 1.358 290 G CA -1.092 43.800 45.100 -0.347 0.000 0.986 290 G HN 0.642 nan 8.290 nan 0.000 0.620 291 K N -0.833 119.064 120.400 -0.840 0.000 2.469 291 K HA 1.006 5.331 4.320 0.010 0.000 0.268 291 K C 0.671 177.049 176.600 -0.370 0.000 1.027 291 K CA 0.003 55.839 56.287 -0.753 0.000 0.893 291 K CB 1.551 33.858 32.500 -0.321 0.000 1.460 291 K HN 2.219 nan 8.250 nan 0.000 0.449 292 G N -0.535 108.189 108.800 -0.127 0.000 2.010 292 G HA2 -0.046 3.920 3.960 0.010 0.000 0.088 292 G HA3 -0.046 3.920 3.960 0.010 0.000 0.088 292 G C -1.325 173.638 174.900 0.105 0.000 1.216 292 G CA -0.290 44.827 45.100 0.029 0.000 1.074 292 G HN 0.696 nan 8.290 nan 0.000 0.300 293 D N 2.632 123.146 120.400 0.189 0.000 2.401 293 D HA 0.301 4.947 4.640 0.010 0.000 0.254 293 D C -1.134 175.267 176.300 0.167 0.000 1.192 293 D CA -1.195 52.903 54.000 0.163 0.000 0.885 293 D CB 2.020 42.922 40.800 0.169 0.000 1.147 293 D HN -0.096 nan 8.370 nan 0.000 0.478 294 P HA -0.139 nan 4.420 nan 0.000 0.215 294 P C 0.811 178.179 177.300 0.113 0.000 1.153 294 P CA 1.111 64.272 63.100 0.103 0.000 0.853 294 P CB 0.432 32.173 31.700 0.068 0.000 0.788 295 E N -0.671 119.592 120.200 0.104 0.000 2.072 295 E HA -0.097 4.259 4.350 0.010 0.000 0.191 295 E C 2.021 178.716 176.600 0.158 0.000 0.985 295 E CA 0.928 57.388 56.400 0.100 0.000 0.801 295 E CB -1.080 28.663 29.700 0.071 0.000 0.750 295 E HN 0.207 nan 8.360 nan 0.000 0.452 296 L N 0.555 121.880 121.223 0.171 0.000 2.093 296 L HA -0.140 4.205 4.340 0.010 0.000 0.208 296 L C 2.214 179.146 176.870 0.103 0.000 1.085 296 L CA 1.112 56.034 54.840 0.138 0.000 0.755 296 L CB -0.355 41.718 42.059 0.023 0.000 0.904 296 L HN 0.145 nan 8.230 nan 0.000 0.435 297 E N 0.257 120.606 120.200 0.247 0.000 2.070 297 E HA -0.214 4.142 4.350 0.010 0.000 0.197 297 E C 2.211 178.917 176.600 0.177 0.000 1.004 297 E CA 1.228 57.798 56.400 0.283 0.000 0.805 297 E CB -0.385 29.470 29.700 0.257 0.000 0.744 297 E HN 0.570 nan 8.360 nan 0.000 0.451 298 G N 1.128 110.022 108.800 0.155 0.000 2.459 298 G HA2 -0.291 3.674 3.960 0.010 0.000 0.217 298 G HA3 -0.291 3.674 3.960 0.010 0.000 0.217 298 G C 1.142 176.152 174.900 0.183 0.000 1.183 298 G CA 0.807 45.987 45.100 0.132 0.000 0.776 298 G HN 0.296 nan 8.290 nan 0.000 0.552 299 W N 2.117 123.400 121.300 -0.029 0.000 2.318 299 W HA -0.092 4.573 4.660 0.009 0.000 0.313 299 W C 2.751 179.230 176.519 -0.067 0.000 1.221 299 W CA 1.917 59.227 57.345 -0.058 0.000 1.266 299 W CB -0.922 28.483 29.460 -0.092 0.000 1.150 299 W HN 0.328 nan 8.180 nan 0.000 0.496 300 A N 0.910 123.757 122.820 0.045 0.000 1.851 300 A HA -0.243 4.082 4.320 0.010 0.000 0.216 300 A C 2.131 179.736 177.584 0.034 0.000 1.195 300 A CA 2.264 54.251 52.037 -0.083 0.000 0.622 300 A CB -0.957 17.981 19.000 -0.104 0.000 0.831 300 A HN 0.211 nan 8.150 nan 0.000 0.444 301 R N 0.022 120.572 120.500 0.084 0.000 2.117 301 R HA -0.129 4.217 4.340 0.010 0.000 0.243 301 R C 2.576 178.926 176.300 0.083 0.000 1.143 301 R CA 1.522 57.671 56.100 0.081 0.000 0.968 301 R CB -1.459 28.890 30.300 0.080 0.000 0.863 301 R HN 0.648 nan 8.270 nan 0.000 0.444 302 S N 0.754 116.520 115.700 0.110 0.000 2.348 302 S HA -0.059 4.417 4.470 0.010 0.000 0.221 302 S C 2.107 176.776 174.600 0.115 0.000 1.033 302 S CA 0.827 59.092 58.200 0.108 0.000 1.010 302 S CB -0.139 63.143 63.200 0.137 0.000 0.891 302 S HN 0.264 nan 8.310 nan 0.000 0.442 303 L N 1.131 122.446 121.223 0.153 0.000 2.083 303 L HA -0.091 4.255 4.340 0.010 0.000 0.209 303 L C 2.825 179.808 176.870 0.189 0.000 1.083 303 L CA 1.842 56.792 54.840 0.184 0.000 0.752 303 L CB -0.567 41.546 42.059 0.091 0.000 0.899 303 L HN 0.530 nan 8.230 nan 0.000 0.433 304 E N 0.538 120.807 120.200 0.114 0.000 2.051 304 E HA -0.303 4.053 4.350 0.010 0.000 0.192 304 E C 2.012 178.667 176.600 0.091 0.000 0.991 304 E CA 1.583 58.046 56.400 0.105 0.000 0.799 304 E CB 0.100 29.842 29.700 0.069 0.000 0.748 304 E HN 0.493 nan 8.360 nan 0.000 0.449 305 E N 1.680 121.916 120.200 0.061 0.000 2.058 305 E HA -0.239 4.117 4.350 0.010 0.000 0.194 305 E C 1.698 178.295 176.600 -0.006 0.000 0.997 305 E CA 2.154 58.572 56.400 0.031 0.000 0.801 305 E CB -0.353 29.360 29.700 0.022 0.000 0.746 305 E HN 0.278 nan 8.360 nan 0.000 0.450 306 K N -0.513 119.855 120.400 -0.054 0.000 2.437 306 K HA 0.057 4.383 4.320 0.010 0.000 0.198 306 K C -0.723 175.560 176.600 -0.528 0.000 1.024 306 K CA 0.009 56.152 56.287 -0.240 0.000 1.148 306 K CB -0.190 32.148 32.500 -0.270 0.000 0.860 306 K HN 0.263 nan 8.250 nan 0.000 0.515 307 H N -1.503 117.625 119.070 0.096 0.000 3.149 307 H HA 0.193 4.754 4.556 0.008 0.000 0.334 307 H C 0.564 175.962 175.328 0.117 0.000 1.000 307 H CA -0.564 55.568 56.048 0.141 0.000 1.415 307 H CB 2.075 31.976 29.762 0.231 0.000 1.819 307 H HN 0.151 nan 8.280 nan 0.000 0.486 308 G N 1.501 110.421 108.800 0.200 0.000 2.448 308 G HA2 -0.268 3.698 3.960 0.010 0.000 0.218 308 G HA3 -0.268 3.698 3.960 0.010 0.000 0.218 308 G C 1.314 176.304 174.900 0.150 0.000 1.135 308 G CA 0.659 45.845 45.100 0.145 0.000 0.784 308 G HN 0.746 nan 8.290 nan 0.000 0.543 309 N N -0.700 118.103 118.700 0.172 0.000 2.242 309 N HA -0.132 4.614 4.740 0.010 0.000 0.191 309 N C -0.236 175.360 175.510 0.143 0.000 1.005 309 N CA 0.530 53.650 53.050 0.116 0.000 0.877 309 N CB 0.003 38.536 38.487 0.077 0.000 0.983 309 N HN 0.136 nan 8.380 nan 0.000 0.439 310 V N 0.551 120.579 119.914 0.191 0.000 2.531 310 V HA 0.286 4.411 4.120 0.010 0.000 0.301 310 V C -0.499 175.670 176.094 0.126 0.000 1.034 310 V CA -0.837 61.576 62.300 0.188 0.000 0.865 310 V CB 1.653 33.584 31.823 0.179 0.000 0.995 310 V HN 0.114 nan 8.190 nan 0.000 0.424 311 K N 4.030 124.482 120.400 0.085 0.000 2.318 311 K HA 0.845 5.171 4.320 0.010 0.000 0.249 311 K C -1.584 174.997 176.600 -0.031 0.000 0.942 311 K CA -0.449 55.830 56.287 -0.013 0.000 0.808 311 K CB 2.223 34.650 32.500 -0.121 0.000 1.189 311 K HN 0.392 nan 8.250 nan 0.000 0.428 312 V N 4.729 124.618 119.914 -0.042 0.000 2.823 312 V HA 0.593 4.718 4.120 0.010 0.000 0.312 312 V C -0.707 175.372 176.094 -0.025 0.000 1.072 312 V CA -0.798 61.511 62.300 0.015 0.000 0.937 312 V CB 1.734 33.601 31.823 0.073 0.000 1.013 312 V HN 0.739 nan 8.190 nan 0.000 0.430 313 I N 2.810 123.390 120.570 0.017 0.000 2.529 313 I HA 0.304 4.480 4.170 0.010 0.000 0.284 313 I C 0.728 176.837 176.117 -0.012 0.000 1.088 313 I CA -0.232 61.057 61.300 -0.018 0.000 1.062 313 I CB 2.321 40.300 38.000 -0.036 0.000 1.218 313 I HN 0.797 nan 8.210 nan 0.000 0.442 314 T N -0.037 114.495 114.554 -0.036 0.000 3.022 314 T HA 0.151 4.507 4.350 0.010 0.000 0.250 314 T C 0.516 175.170 174.700 -0.077 0.000 1.060 314 T CA -0.218 61.825 62.100 -0.094 0.000 1.013 314 T CB -0.153 68.664 68.868 -0.085 0.000 0.982 314 T HN 0.626 nan 8.240 nan 0.000 0.508 315 E N 1.550 121.722 120.200 -0.047 0.000 2.373 315 E HA 0.420 4.776 4.350 0.010 0.000 0.267 315 E C -0.063 176.517 176.600 -0.035 0.000 1.032 315 E CA -0.877 55.499 56.400 -0.040 0.000 0.889 315 E CB 0.441 30.119 29.700 -0.036 0.000 0.984 315 E HN 0.027 nan 8.360 nan 0.000 0.425 316 M N 2.741 122.324 119.600 -0.029 0.000 2.227 316 M HA 0.382 4.868 4.480 0.010 0.000 0.316 316 M C -1.162 175.139 176.300 0.000 0.000 1.144 316 M CA -0.939 54.354 55.300 -0.012 0.000 1.121 316 M CB 0.493 33.087 32.600 -0.009 0.000 1.440 316 M HN 0.729 nan 8.290 nan 0.000 0.473 317 L N 0.572 121.815 121.223 0.034 0.000 2.359 317 L HA 0.564 4.910 4.340 0.010 0.000 0.256 317 L C -0.284 176.644 176.870 0.097 0.000 1.026 317 L CA -1.075 53.801 54.840 0.060 0.000 0.828 317 L CB 2.241 44.387 42.059 0.144 0.000 1.406 317 L HN 0.806 nan 8.230 nan 0.000 0.413 318 S N -0.264 115.507 115.700 0.119 0.000 2.549 318 S HA 0.246 4.722 4.470 0.010 0.000 0.279 318 S C 0.966 175.684 174.600 0.197 0.000 1.321 318 S CA -0.537 57.743 58.200 0.133 0.000 1.054 318 S CB 1.191 64.469 63.200 0.130 0.000 0.899 318 S HN 0.664 nan 8.310 nan 0.000 0.497 319 R N 1.613 122.213 120.500 0.168 0.000 2.196 319 R HA -0.246 4.100 4.340 0.010 0.000 0.259 319 R C 1.909 178.370 176.300 0.268 0.000 1.154 319 R CA 2.459 58.692 56.100 0.221 0.000 0.976 319 R CB -0.472 29.848 30.300 0.033 0.000 0.888 319 R HN 0.771 nan 8.270 nan 0.000 0.453 320 E N -0.595 119.734 120.200 0.215 0.000 2.077 320 E HA -0.172 4.184 4.350 0.010 0.000 0.193 320 E C 1.534 178.240 176.600 0.176 0.000 0.989 320 E CA 1.157 57.644 56.400 0.144 0.000 0.800 320 E CB -0.220 29.552 29.700 0.120 0.000 0.746 320 E HN 0.274 nan 8.360 nan 0.000 0.452 321 F N 0.014 120.012 119.950 0.079 0.000 2.259 321 F HA -0.107 4.426 4.527 0.009 0.000 0.298 321 F C 1.824 177.668 175.800 0.072 0.000 1.088 321 F CA 0.652 58.693 58.000 0.068 0.000 1.358 321 F CB 0.067 39.105 39.000 0.063 0.000 1.040 321 F HN -0.151 nan 8.300 nan 0.000 0.505 322 V N 1.006 121.020 119.914 0.166 0.000 2.358 322 V HA -0.264 3.862 4.120 0.010 0.000 0.246 322 V C 2.617 178.729 176.094 0.029 0.000 1.047 322 V CA 2.079 64.386 62.300 0.011 0.000 1.035 322 V CB -0.812 31.078 31.823 0.111 0.000 0.658 322 V HN 0.297 nan 8.190 nan 0.000 0.452 323 R N 0.310 121.019 120.500 0.348 0.000 2.083 323 R HA -0.256 4.090 4.340 0.010 0.000 0.237 323 R C 2.344 178.724 176.300 0.132 0.000 1.137 323 R CA 2.307 58.661 56.100 0.423 0.000 0.951 323 R CB -0.332 30.089 30.300 0.201 0.000 0.851 323 R HN 0.660 nan 8.270 nan 0.000 0.434 324 E N 0.350 120.529 120.200 -0.035 0.000 2.070 324 E HA -0.221 4.135 4.350 0.010 0.000 0.197 324 E C 2.203 178.680 176.600 -0.205 0.000 1.004 324 E CA 1.576 57.886 56.400 -0.151 0.000 0.805 324 E CB -0.095 29.438 29.700 -0.278 0.000 0.744 324 E HN 0.385 nan 8.360 nan 0.000 0.451 325 L N -0.327 120.706 121.223 -0.317 0.000 1.994 325 L HA -0.224 4.122 4.340 0.010 0.000 0.208 325 L C 2.413 179.219 176.870 -0.106 0.000 1.071 325 L CA 1.505 56.184 54.840 -0.267 0.000 0.745 325 L CB -0.575 41.289 42.059 -0.325 0.000 0.892 325 L HN 0.304 nan 8.230 nan 0.000 0.431 326 Y N -0.346 119.916 120.300 -0.063 0.000 2.207 326 Y HA -0.236 4.319 4.550 0.009 0.000 0.287 326 Y C 2.463 178.319 175.900 -0.073 0.000 1.156 326 Y CA 0.586 58.645 58.100 -0.069 0.000 1.182 326 Y CB -0.478 37.945 38.460 -0.060 0.000 0.979 326 Y HN 0.239 nan 8.280 nan 0.000 0.521 327 G N -1.697 107.162 108.800 0.100 0.000 2.744 327 G HA2 -0.097 3.868 3.960 0.010 0.000 0.211 327 G HA3 -0.097 3.868 3.960 0.010 0.000 0.211 327 G C 1.293 176.171 174.900 -0.037 0.000 1.143 327 G CA 0.995 46.109 45.100 0.024 0.000 0.788 327 G HN 0.404 nan 8.290 nan 0.000 0.534 328 S N -0.480 115.183 115.700 -0.062 0.000 2.731 328 S HA 0.181 4.657 4.470 0.010 0.000 0.244 328 S C 1.131 175.666 174.600 -0.108 0.000 1.084 328 S CA 0.283 58.429 58.200 -0.091 0.000 0.877 328 S CB -0.269 62.867 63.200 -0.107 0.000 0.798 328 S HN 0.444 nan 8.310 nan 0.000 0.496 329 V N 2.135 121.991 119.914 -0.096 0.000 3.484 329 V HA 0.211 4.337 4.120 0.010 0.000 0.304 329 V C 0.555 176.520 176.094 -0.214 0.000 1.116 329 V CA 0.234 62.463 62.300 -0.119 0.000 1.187 329 V CB 0.234 32.022 31.823 -0.058 0.000 1.062 329 V HN 0.104 nan 8.190 nan 0.000 0.489 330 D N -0.040 120.165 120.400 -0.325 0.000 2.414 330 D HA 0.236 4.882 4.640 0.010 0.000 0.237 330 D C 0.215 176.012 176.300 -0.839 0.000 0.975 330 D CA 1.150 54.787 54.000 -0.605 0.000 0.917 330 D CB 0.095 40.503 40.800 -0.654 0.000 1.061 330 D HN 0.560 nan 8.370 nan 0.000 0.480 331 F N 0.039 119.780 119.950 -0.347 0.000 2.579 331 F HA 0.497 5.028 4.527 0.008 0.000 0.324 331 F C -0.076 175.695 175.800 -0.047 0.000 1.058 331 F CA -1.119 56.757 58.000 -0.206 0.000 0.944 331 F CB 2.146 40.995 39.000 -0.252 0.000 1.245 331 F HN -0.429 nan 8.300 nan 0.000 0.477 332 V N 3.666 123.705 119.914 0.208 0.000 2.407 332 V HA 0.401 4.526 4.120 0.010 0.000 0.291 332 V C -0.206 176.006 176.094 0.197 0.000 1.018 332 V CA -0.700 61.709 62.300 0.182 0.000 0.842 332 V CB 1.526 33.418 31.823 0.116 0.000 0.996 332 V HN 0.502 nan 8.190 nan 0.000 0.426 333 I N 6.231 126.947 120.570 0.243 0.000 2.342 333 I HA 0.445 4.621 4.170 0.010 0.000 0.291 333 I C -0.269 175.952 176.117 0.175 0.000 1.010 333 I CA -0.153 61.280 61.300 0.222 0.000 1.308 333 I CB 1.186 39.349 38.000 0.271 0.000 1.400 333 I HN 0.464 nan 8.210 nan 0.000 0.488 334 I N 8.207 128.836 120.570 0.099 0.000 2.782 334 I HA 0.218 4.393 4.170 0.010 0.000 0.279 334 I C -2.090 174.056 176.117 0.049 0.000 1.247 334 I CA -1.227 60.096 61.300 0.038 0.000 1.062 334 I CB 1.059 39.032 38.000 -0.045 0.000 1.421 334 I HN 0.372 nan 8.210 nan 0.000 0.558 335 P HA 0.130 nan 4.420 nan 0.000 0.235 335 P C 0.075 177.361 177.300 -0.022 0.000 1.725 335 P CA 0.032 63.145 63.100 0.020 0.000 0.894 335 P CB 0.028 31.737 31.700 0.014 0.000 1.704 336 S N -0.024 115.674 115.700 -0.004 0.000 2.562 336 S HA 0.105 4.581 4.470 0.010 0.000 0.281 336 S C 0.849 175.445 174.600 -0.006 0.000 1.333 336 S CA -0.133 58.073 58.200 0.010 0.000 1.052 336 S CB 0.258 63.438 63.200 -0.033 0.000 0.884 336 S HN 0.225 nan 8.310 nan 0.000 0.506 337 Y N 1.335 121.658 120.300 0.038 0.000 2.243 337 Y HA 0.132 4.688 4.550 0.010 0.000 0.293 337 Y C 0.656 176.712 175.900 0.260 0.000 1.124 337 Y CA 0.879 59.061 58.100 0.138 0.000 1.159 337 Y CB 0.176 38.750 38.460 0.191 0.000 1.008 337 Y HN 0.728 nan 8.280 nan 0.000 0.527 338 F N -1.506 118.591 119.950 0.245 0.000 2.626 338 F HA 0.699 5.232 4.527 0.010 0.000 0.311 338 F C -1.317 174.568 175.800 0.142 0.000 1.088 338 F CA -1.543 56.573 58.000 0.192 0.000 0.949 338 F CB 1.961 41.096 39.000 0.224 0.000 1.322 338 F HN -0.326 nan 8.300 nan 0.000 0.461 339 E N 2.492 122.794 120.200 0.170 0.000 2.499 339 E HA 0.375 4.730 4.350 0.010 0.000 0.327 339 E C -2.574 174.045 176.600 0.033 0.000 0.929 339 E CA -1.690 54.701 56.400 -0.016 0.000 0.788 339 E CB 1.690 31.360 29.700 -0.050 0.000 1.452 339 E HN 0.289 nan 8.360 nan 0.000 0.387 340 P HA -0.124 nan 4.420 nan 0.000 0.216 340 P C 0.257 177.584 177.300 0.046 0.000 1.157 340 P CA 1.354 64.200 63.100 -0.424 0.000 0.880 340 P CB 0.190 31.613 31.700 -0.462 0.000 0.791 341 F N -2.978 116.931 119.950 -0.068 0.000 1.996 341 F HA 0.529 5.062 4.527 0.010 0.000 0.222 341 F C 0.181 175.939 175.800 -0.069 0.000 1.203 341 F CA 0.685 58.677 58.000 -0.013 0.000 1.296 341 F CB 0.573 39.583 39.000 0.017 0.000 1.782 341 F HN -0.019 nan 8.300 nan 0.000 0.334 342 G N 1.747 110.382 108.800 -0.276 0.000 2.511 342 G HA2 -0.107 3.859 3.960 0.010 0.000 0.205 342 G HA3 -0.107 3.859 3.960 0.010 0.000 0.205 342 G C 0.096 174.749 174.900 -0.412 0.000 1.098 342 G CA 0.050 44.916 45.100 -0.390 0.000 0.812 342 G HN 0.535 nan 8.290 nan 0.000 0.497 343 L N 0.389 121.558 121.223 -0.091 0.000 2.079 343 L HA -0.006 4.340 4.340 0.010 0.000 0.210 343 L C 2.652 179.397 176.870 -0.208 0.000 1.081 343 L CA 2.761 57.581 54.840 -0.035 0.000 0.752 343 L CB -0.421 41.706 42.059 0.113 0.000 0.896 343 L HN 0.350 nan 8.230 nan 0.000 0.433 344 V N -0.072 119.723 119.914 -0.197 0.000 2.407 344 V HA -0.301 3.825 4.120 0.010 0.000 0.248 344 V C 2.788 178.678 176.094 -0.341 0.000 1.055 344 V CA 1.584 63.746 62.300 -0.230 0.000 1.049 344 V CB -1.321 30.418 31.823 -0.141 0.000 0.662 344 V HN 0.628 nan 8.190 nan 0.000 0.455 345 A N -0.437 122.191 122.820 -0.321 0.000 1.933 345 A HA -0.141 4.184 4.320 0.010 0.000 0.218 345 A C 2.211 179.553 177.584 -0.404 0.000 1.175 345 A CA 1.678 53.515 52.037 -0.333 0.000 0.628 345 A CB -0.454 18.352 19.000 -0.324 0.000 0.814 345 A HN 0.509 nan 8.150 nan 0.000 0.444 346 L N -0.867 120.092 121.223 -0.440 0.000 2.109 346 L HA -0.158 4.188 4.340 0.010 0.000 0.207 346 L C 2.538 179.138 176.870 -0.451 0.000 1.086 346 L CA 1.390 55.986 54.840 -0.407 0.000 0.760 346 L CB -0.532 41.316 42.059 -0.350 0.000 0.910 346 L HN 0.484 nan 8.230 nan 0.000 0.437 347 E N 0.204 120.015 120.200 -0.649 0.000 2.106 347 E HA -0.177 4.179 4.350 0.010 0.000 0.192 347 E C 2.269 178.129 176.600 -1.234 0.000 0.984 347 E CA 1.057 56.828 56.400 -1.048 0.000 0.806 347 E CB -0.103 28.731 29.700 -1.444 0.000 0.750 347 E HN 0.489 nan 8.360 nan 0.000 0.458 348 A N 1.235 123.310 122.820 -1.241 0.000 1.855 348 A HA -0.148 4.178 4.320 0.010 0.000 0.215 348 A C 2.170 179.491 177.584 -0.438 0.000 1.191 348 A CA 1.177 52.648 52.037 -0.944 0.000 0.613 348 A CB -0.470 18.218 19.000 -0.521 0.000 0.829 348 A HN 0.108 nan 8.150 nan 0.000 0.442 349 M N -1.018 118.373 119.600 -0.348 0.000 2.202 349 M HA -0.202 4.284 4.480 0.010 0.000 0.262 349 M C 2.273 178.480 176.300 -0.155 0.000 1.063 349 M CA 1.446 56.622 55.300 -0.207 0.000 1.097 349 M CB -0.485 31.999 32.600 -0.194 0.000 1.382 349 M HN 0.662 nan 8.290 nan 0.000 0.413 350 c N -0.016 118.473 118.600 -0.185 0.000 2.481 350 c HA 0.053 4.629 4.570 0.010 0.000 0.275 350 c C 1.877 175.956 174.090 -0.019 0.000 1.419 350 c CA 0.490 56.774 56.329 -0.074 0.000 1.773 350 c CB -0.779 41.700 42.510 -0.053 0.000 1.862 350 c HN 0.527 nan 8.230 nan 0.000 0.530 351 L N -0.035 121.152 121.223 -0.060 0.000 2.959 351 L HA 0.358 4.704 4.340 0.010 0.000 0.259 351 L C 1.692 178.547 176.870 -0.025 0.000 1.185 351 L CA 0.818 55.663 54.840 0.007 0.000 0.998 351 L CB 0.159 42.267 42.059 0.082 0.000 1.337 351 L HN 0.458 nan 8.230 nan 0.000 0.555 352 G N 0.060 108.821 108.800 -0.064 0.000 2.194 352 G HA2 -0.250 3.716 3.960 0.010 0.000 0.236 352 G HA3 -0.250 3.716 3.960 0.010 0.000 0.236 352 G C 0.421 175.250 174.900 -0.119 0.000 0.987 352 G CA -0.067 44.987 45.100 -0.076 0.000 0.635 352 G HN 0.436 nan 8.290 nan 0.000 0.520 353 A N 0.209 122.955 122.820 -0.124 0.000 2.409 353 A HA 0.686 5.011 4.320 0.010 0.000 0.262 353 A C 0.331 177.825 177.584 -0.150 0.000 1.113 353 A CA -0.008 51.937 52.037 -0.153 0.000 0.790 353 A CB 0.220 19.181 19.000 -0.066 0.000 1.046 353 A HN 0.755 nan 8.150 nan 0.000 0.496 354 I N 4.489 124.932 120.570 -0.211 0.000 2.396 354 I HA 0.253 4.429 4.170 0.010 0.000 0.289 354 I C -2.060 174.112 176.117 0.091 0.000 1.056 354 I CA -1.543 59.718 61.300 -0.065 0.000 1.365 354 I CB 1.206 39.143 38.000 -0.105 0.000 1.407 354 I HN 0.388 nan 8.210 nan 0.000 0.509 355 P HA 0.288 nan 4.420 nan 0.000 0.276 355 P C -0.678 176.683 177.300 0.101 0.000 1.235 355 P CA -0.059 63.072 63.100 0.052 0.000 0.772 355 P CB 0.513 32.193 31.700 -0.033 0.000 0.871 356 I N 2.626 123.262 120.570 0.109 0.000 2.390 356 I HA 0.594 4.770 4.170 0.010 0.000 0.283 356 I C 0.036 176.176 176.117 0.038 0.000 1.016 356 I CA -0.389 60.953 61.300 0.070 0.000 1.151 356 I CB 1.281 39.328 38.000 0.079 0.000 1.293 356 I HN 0.309 nan 8.210 nan 0.000 0.458 357 A N 4.029 126.852 122.820 0.005 0.000 2.454 357 A HA 0.755 5.080 4.320 0.010 0.000 0.302 357 A C -0.360 177.209 177.584 -0.024 0.000 1.079 357 A CA -0.548 51.479 52.037 -0.017 0.000 0.731 357 A CB 1.518 20.491 19.000 -0.046 0.000 1.299 357 A HN 0.499 nan 8.150 nan 0.000 0.413 358 S N 0.619 116.300 115.700 -0.031 0.000 2.560 358 S HA 0.353 4.828 4.470 0.010 0.000 0.284 358 S C 0.879 175.468 174.600 -0.018 0.000 1.327 358 S CA 0.331 58.510 58.200 -0.034 0.000 1.055 358 S CB 0.828 64.000 63.200 -0.046 0.000 0.868 358 S HN 1.389 nan 8.310 nan 0.000 0.506 359 A N 3.255 126.071 122.820 -0.007 0.000 3.074 359 A HA 0.436 4.762 4.320 0.010 0.000 0.251 359 A C 0.275 177.880 177.584 0.035 0.000 1.695 359 A CA -0.535 51.507 52.037 0.007 0.000 1.343 359 A CB -1.008 17.997 19.000 0.008 0.000 1.078 359 A HN 0.775 nan 8.150 nan 0.000 0.644 360 V N -2.650 117.292 119.914 0.047 0.000 2.876 360 V HA 0.918 5.044 4.120 0.010 0.000 0.312 360 V C 0.830 176.996 176.094 0.121 0.000 1.085 360 V CA -0.131 62.232 62.300 0.105 0.000 0.945 360 V CB 0.763 32.671 31.823 0.141 0.000 1.017 360 V HN 1.715 nan 8.190 nan 0.000 0.428 361 G N 3.299 112.220 108.800 0.203 0.000 2.684 361 G HA2 -0.256 3.709 3.960 0.010 0.000 0.332 361 G HA3 -0.256 3.709 3.960 0.010 0.000 0.332 361 G C 1.075 176.066 174.900 0.153 0.000 1.306 361 G CA 1.161 46.418 45.100 0.262 0.000 1.002 361 G HN 2.160 nan 8.290 nan 0.000 0.545 362 G N -0.556 108.310 108.800 0.111 0.000 2.464 362 G HA2 0.200 4.165 3.960 0.010 0.000 0.217 362 G HA3 0.200 4.165 3.960 0.010 0.000 0.217 362 G C 1.945 176.763 174.900 -0.136 0.000 1.138 362 G CA 1.118 46.238 45.100 0.034 0.000 0.793 362 G HN 0.692 nan 8.290 nan 0.000 0.539 363 L N -0.293 120.841 121.223 -0.148 0.000 2.129 363 L HA -0.126 4.220 4.340 0.010 0.000 0.212 363 L C 2.938 179.740 176.870 -0.113 0.000 1.087 363 L CA 1.106 55.841 54.840 -0.175 0.000 0.757 363 L CB -0.319 41.668 42.059 -0.120 0.000 0.896 363 L HN 0.146 nan 8.230 nan 0.000 0.434 364 R N -0.123 120.350 120.500 -0.046 0.000 2.096 364 R HA -0.153 4.193 4.340 0.010 0.000 0.235 364 R C 1.891 178.180 176.300 -0.019 0.000 1.127 364 R CA 1.564 57.654 56.100 -0.017 0.000 0.968 364 R CB -0.063 30.247 30.300 0.017 0.000 0.861 364 R HN 0.405 nan 8.270 nan 0.000 0.440 365 D N -0.068 120.324 120.400 -0.013 0.000 2.120 365 D HA -0.087 4.558 4.640 0.010 0.000 0.202 365 D C 1.933 178.186 176.300 -0.079 0.000 0.972 365 D CA 1.012 55.023 54.000 0.019 0.000 0.837 365 D CB -0.113 40.792 40.800 0.175 0.000 0.989 365 D HN 0.213 nan 8.370 nan 0.000 0.469 366 I N 0.981 121.385 120.570 -0.276 0.000 2.163 366 I HA -0.189 3.987 4.170 0.010 0.000 0.243 366 I C 1.061 177.047 176.117 -0.219 0.000 1.085 366 I CA 0.864 61.889 61.300 -0.458 0.000 1.347 366 I CB -0.026 37.551 38.000 -0.705 0.000 1.044 366 I HN -0.124 nan 8.210 nan 0.000 0.408 367 I N 0.567 121.042 120.570 -0.159 0.000 2.385 367 I HA 0.149 4.325 4.170 0.010 0.000 0.294 367 I C 0.364 176.462 176.117 -0.032 0.000 0.988 367 I CA -0.166 61.083 61.300 -0.086 0.000 1.265 367 I CB 1.407 39.360 38.000 -0.078 0.000 1.388 367 I HN 0.158 nan 8.210 nan 0.000 0.480 368 T N 0.703 115.254 114.554 -0.005 0.000 2.888 368 T HA 0.326 4.682 4.350 0.010 0.000 0.288 368 T C 0.794 175.516 174.700 0.036 0.000 1.063 368 T CA -0.895 61.210 62.100 0.009 0.000 1.010 368 T CB 1.363 70.232 68.868 0.001 0.000 1.214 368 T HN 0.422 nan 8.240 nan 0.000 0.533 369 N N 0.804 119.523 118.700 0.033 0.000 2.094 369 N HA -0.132 4.614 4.740 0.010 0.000 0.191 369 N C 1.370 176.920 175.510 0.066 0.000 1.023 369 N CA 1.574 54.659 53.050 0.059 0.000 0.857 369 N CB -0.345 38.161 38.487 0.032 0.000 1.013 369 N HN 0.708 nan 8.380 nan 0.000 0.426 370 E N -0.863 119.324 120.200 -0.021 0.000 2.418 370 E HA -0.033 4.323 4.350 0.010 0.000 0.197 370 E C 1.687 178.212 176.600 -0.126 0.000 1.026 370 E CA 1.063 57.373 56.400 -0.150 0.000 0.862 370 E CB -0.014 29.602 29.700 -0.140 0.000 0.799 370 E HN 0.592 nan 8.360 nan 0.000 0.518 371 T N -4.314 110.271 114.554 0.052 0.000 2.964 371 T HA 0.438 4.793 4.350 0.010 0.000 0.250 371 T C 0.906 175.733 174.700 0.212 0.000 0.982 371 T CA 0.105 62.273 62.100 0.113 0.000 0.959 371 T CB 0.800 69.682 68.868 0.024 0.000 1.141 371 T HN 0.140 nan 8.240 nan 0.000 0.494 372 G N 0.629 109.547 108.800 0.196 0.000 2.731 372 G HA2 0.647 4.613 3.960 0.010 0.000 0.309 372 G HA3 0.647 4.613 3.960 0.010 0.000 0.309 372 G C -2.109 172.865 174.900 0.123 0.000 1.273 372 G CA -0.992 44.199 45.100 0.150 0.000 0.798 372 G HN 0.316 nan 8.290 nan 0.000 0.509 373 I N 0.947 121.558 120.570 0.068 0.000 2.439 373 I HA 0.388 4.564 4.170 0.010 0.000 0.285 373 I C -0.481 175.644 176.117 0.013 0.000 1.021 373 I CA -0.370 60.951 61.300 0.035 0.000 1.091 373 I CB 1.907 39.907 38.000 0.001 0.000 1.242 373 I HN 0.144 nan 8.210 nan 0.000 0.439 374 L N 6.347 127.575 121.223 0.008 0.000 2.360 374 L HA 0.698 5.044 4.340 0.010 0.000 0.271 374 L C -0.477 176.387 176.870 -0.010 0.000 1.057 374 L CA -0.882 53.956 54.840 -0.004 0.000 0.803 374 L CB 1.919 43.977 42.059 -0.002 0.000 1.207 374 L HN 0.297 nan 8.230 nan 0.000 0.445 375 V N 1.922 121.825 119.914 -0.017 0.000 2.888 375 V HA 0.227 4.353 4.120 0.010 0.000 0.309 375 V C -0.337 175.740 176.094 -0.027 0.000 1.114 375 V CA -0.993 61.292 62.300 -0.026 0.000 0.940 375 V CB 2.495 34.296 31.823 -0.037 0.000 1.021 375 V HN 0.699 nan 8.190 nan 0.000 0.426 376 K N 3.374 123.759 120.400 -0.026 0.000 2.484 376 K HA 0.438 4.763 4.320 0.010 0.000 0.280 376 K C 0.157 176.728 176.600 -0.049 0.000 1.013 376 K CA 0.273 56.546 56.287 -0.024 0.000 1.029 376 K CB 0.761 33.251 32.500 -0.017 0.000 0.902 376 K HN 0.874 nan 8.250 nan 0.000 0.481 377 A N 3.078 125.867 122.820 -0.052 0.000 2.386 377 A HA 0.447 4.773 4.320 0.010 0.000 0.248 377 A C 1.105 178.593 177.584 -0.160 0.000 1.082 377 A CA 0.274 52.238 52.037 -0.121 0.000 0.789 377 A CB 0.029 18.975 19.000 -0.091 0.000 1.025 377 A HN 1.164 nan 8.150 nan 0.000 0.490 378 G N 0.219 108.812 108.800 -0.345 0.000 2.155 378 G HA2 -0.199 3.767 3.960 0.010 0.000 0.257 378 G HA3 -0.199 3.767 3.960 0.010 0.000 0.257 378 G C -0.061 174.775 174.900 -0.106 0.000 0.983 378 G CA 0.557 45.485 45.100 -0.287 0.000 0.676 378 G HN 0.961 nan 8.290 nan 0.000 0.528 379 D N -0.014 120.322 120.400 -0.106 0.000 2.446 379 D HA 0.434 5.080 4.640 0.010 0.000 0.251 379 D C -1.280 174.978 176.300 -0.069 0.000 1.137 379 D CA -1.637 52.327 54.000 -0.060 0.000 0.890 379 D CB 1.609 42.382 40.800 -0.045 0.000 1.071 379 D HN 0.087 nan 8.370 nan 0.000 0.528 380 P HA 0.027 nan 4.420 nan 0.000 0.219 380 P C 1.403 178.661 177.300 -0.070 0.000 1.150 380 P CA 0.500 63.556 63.100 -0.074 0.000 0.814 380 P CB 0.430 32.097 31.700 -0.054 0.000 0.787 381 G N 0.245 109.015 108.800 -0.051 0.000 2.418 381 G HA2 -0.242 3.724 3.960 0.010 0.000 0.217 381 G HA3 -0.242 3.724 3.960 0.010 0.000 0.217 381 G C 1.610 176.480 174.900 -0.050 0.000 1.158 381 G CA 0.481 45.553 45.100 -0.047 0.000 0.771 381 G HN 0.234 nan 8.290 nan 0.000 0.545 382 E N -0.416 119.755 120.200 -0.048 0.000 2.152 382 E HA -0.055 4.301 4.350 0.010 0.000 0.192 382 E C 2.428 178.993 176.600 -0.059 0.000 0.983 382 E CA 0.510 56.882 56.400 -0.047 0.000 0.818 382 E CB -0.076 29.600 29.700 -0.039 0.000 0.758 382 E HN 0.361 nan 8.360 nan 0.000 0.467 383 L N 0.786 121.966 121.223 -0.072 0.000 2.109 383 L HA -0.040 4.306 4.340 0.010 0.000 0.207 383 L C 2.157 178.968 176.870 -0.099 0.000 1.086 383 L CA 1.835 56.624 54.840 -0.084 0.000 0.760 383 L CB -0.625 41.375 42.059 -0.098 0.000 0.910 383 L HN -0.031 nan 8.230 nan 0.000 0.437 384 A N -0.074 122.688 122.820 -0.098 0.000 1.865 384 A HA -0.252 4.074 4.320 0.010 0.000 0.217 384 A C 2.102 179.637 177.584 -0.081 0.000 1.191 384 A CA 1.973 53.952 52.037 -0.097 0.000 0.623 384 A CB -0.909 18.040 19.000 -0.085 0.000 0.826 384 A HN 0.586 nan 8.150 nan 0.000 0.444 385 N N 0.465 119.126 118.700 -0.065 0.000 2.094 385 N HA -0.156 4.590 4.740 0.010 0.000 0.191 385 N C 1.823 177.295 175.510 -0.065 0.000 1.023 385 N CA 1.755 54.772 53.050 -0.054 0.000 0.857 385 N CB -0.660 37.802 38.487 -0.042 0.000 1.013 385 N HN 0.492 nan 8.380 nan 0.000 0.426 386 A N 0.687 123.463 122.820 -0.073 0.000 1.972 386 A HA -0.052 4.274 4.320 0.010 0.000 0.219 386 A C 2.293 179.802 177.584 -0.125 0.000 1.169 386 A CA 0.886 52.872 52.037 -0.085 0.000 0.635 386 A CB -0.549 18.408 19.000 -0.071 0.000 0.810 386 A HN 0.258 nan 8.150 nan 0.000 0.446 387 I N -0.654 119.828 120.570 -0.147 0.000 2.406 387 I HA -0.183 3.993 4.170 0.010 0.000 0.249 387 I C 2.269 178.297 176.117 -0.148 0.000 1.122 387 I CA 0.701 61.865 61.300 -0.227 0.000 1.431 387 I CB -0.264 37.518 38.000 -0.364 0.000 1.087 387 I HN 0.276 nan 8.210 nan 0.000 0.424 388 L N 0.619 121.784 121.223 -0.097 0.000 2.017 388 L HA -0.209 4.137 4.340 0.010 0.000 0.208 388 L C 2.602 179.441 176.870 -0.052 0.000 1.073 388 L CA 1.492 56.302 54.840 -0.050 0.000 0.745 388 L CB -0.624 41.415 42.059 -0.034 0.000 0.894 388 L HN 0.164 nan 8.230 nan 0.000 0.432 389 K N 0.218 120.577 120.400 -0.069 0.000 2.063 389 K HA -0.180 4.146 4.320 0.010 0.000 0.208 389 K C 2.207 178.742 176.600 -0.109 0.000 1.048 389 K CA 1.471 57.717 56.287 -0.069 0.000 0.928 389 K CB -0.355 32.107 32.500 -0.063 0.000 0.713 389 K HN 0.304 nan 8.250 nan 0.000 0.442 390 A N 1.603 124.307 122.820 -0.193 0.000 1.940 390 A HA -0.161 4.165 4.320 0.010 0.000 0.219 390 A C 2.106 179.575 177.584 -0.193 0.000 1.176 390 A CA 1.139 52.946 52.037 -0.383 0.000 0.631 390 A CB -0.446 18.065 19.000 -0.814 0.000 0.814 390 A HN 0.222 nan 8.150 nan 0.000 0.446 391 L N 0.094 121.284 121.223 -0.054 0.000 2.141 391 L HA -0.059 4.287 4.340 0.010 0.000 0.209 391 L C 1.644 178.524 176.870 0.017 0.000 1.094 391 L CA 1.911 56.771 54.840 0.033 0.000 0.763 391 L CB -0.488 41.604 42.059 0.055 0.000 0.908 391 L HN 0.476 nan 8.230 nan 0.000 0.437 392 E N -1.060 119.137 120.200 -0.005 0.000 2.403 392 E HA 0.004 4.360 4.350 0.010 0.000 0.187 392 E C 1.651 178.253 176.600 0.004 0.000 1.073 392 E CA -0.034 56.367 56.400 0.002 0.000 0.888 392 E CB 0.197 29.896 29.700 -0.001 0.000 1.035 392 E HN 0.506 nan 8.360 nan 0.000 0.471 393 L N -0.364 120.860 121.223 0.002 0.000 2.547 393 L HA -0.026 4.320 4.340 0.010 0.000 0.218 393 L C 2.122 179.004 176.870 0.021 0.000 1.048 393 L CA 0.396 55.236 54.840 -0.001 0.000 0.859 393 L CB 0.233 42.259 42.059 -0.055 0.000 1.128 393 L HN 0.104 nan 8.230 nan 0.000 0.483 394 S N -0.273 115.455 115.700 0.046 0.000 2.465 394 S HA -0.141 4.335 4.470 0.010 0.000 0.241 394 S C 1.875 176.484 174.600 0.014 0.000 1.000 394 S CA 0.357 58.577 58.200 0.033 0.000 0.964 394 S CB -0.391 62.842 63.200 0.056 0.000 0.763 394 S HN 0.308 nan 8.310 nan 0.000 0.512 395 R N 2.437 122.948 120.500 0.018 0.000 2.097 395 R HA -0.035 4.311 4.340 0.010 0.000 0.236 395 R C 1.805 178.114 176.300 0.015 0.000 1.135 395 R CA 1.650 57.759 56.100 0.015 0.000 0.934 395 R CB -1.577 28.733 30.300 0.017 0.000 0.846 395 R HN 0.726 nan 8.270 nan 0.000 0.431 396 S N 0.356 116.070 115.700 0.024 0.000 2.694 396 S HA 0.212 4.688 4.470 0.010 0.000 0.278 396 S C -0.278 174.341 174.600 0.031 0.000 1.152 396 S CA -0.887 57.331 58.200 0.031 0.000 1.010 396 S CB 1.178 64.406 63.200 0.047 0.000 1.104 396 S HN -0.003 nan 8.310 nan 0.000 0.547 397 D N 0.175 120.599 120.400 0.040 0.000 2.317 397 D HA 0.294 4.940 4.640 0.010 0.000 0.252 397 D C 0.527 176.873 176.300 0.077 0.000 1.174 397 D CA -0.030 53.992 54.000 0.036 0.000 0.866 397 D CB 0.389 41.204 40.800 0.026 0.000 1.127 397 D HN 0.489 nan 8.370 nan 0.000 0.467 398 L N 2.051 123.300 121.223 0.043 0.000 2.554 398 L HA -0.023 4.323 4.340 0.010 0.000 0.226 398 L C 2.212 179.130 176.870 0.079 0.000 1.137 398 L CA 0.037 54.919 54.840 0.069 0.000 0.863 398 L CB -0.105 41.899 42.059 -0.090 0.000 0.985 398 L HN 0.338 nan 8.230 nan 0.000 0.451 399 S N 0.517 116.237 115.700 0.034 0.000 2.389 399 S HA -0.297 4.179 4.470 0.010 0.000 0.231 399 S C 2.047 176.664 174.600 0.029 0.000 1.052 399 S CA 1.923 60.132 58.200 0.015 0.000 1.053 399 S CB -0.111 63.090 63.200 0.003 0.000 0.886 399 S HN 0.308 nan 8.310 nan 0.000 0.456 400 K N 0.605 121.035 120.400 0.050 0.000 2.025 400 K HA 0.063 4.389 4.320 0.010 0.000 0.207 400 K C 1.612 178.192 176.600 -0.033 0.000 1.049 400 K CA 1.398 57.675 56.287 -0.015 0.000 0.933 400 K CB -0.707 31.754 32.500 -0.064 0.000 0.714 400 K HN 0.327 nan 8.250 nan 0.000 0.438 401 F N 1.123 121.051 119.950 -0.038 0.000 2.154 401 F HA -0.176 4.357 4.527 0.010 0.000 0.301 401 F C 2.181 177.943 175.800 -0.064 0.000 1.087 401 F CA 1.614 59.590 58.000 -0.041 0.000 1.274 401 F CB -0.098 38.883 39.000 -0.033 0.000 1.009 401 F HN 0.026 nan 8.300 nan 0.000 0.485 402 R N -0.239 120.322 120.500 0.101 0.000 2.092 402 R HA -0.159 4.186 4.340 0.010 0.000 0.231 402 R C 2.170 178.465 176.300 -0.009 0.000 1.119 402 R CA 1.464 57.569 56.100 0.008 0.000 0.970 402 R CB -0.502 29.779 30.300 -0.033 0.000 0.864 402 R HN 0.412 nan 8.270 nan 0.000 0.440 403 E N 0.996 121.189 120.200 -0.012 0.000 2.051 403 E HA -0.157 4.199 4.350 0.010 0.000 0.189 403 E C 1.380 177.962 176.600 -0.031 0.000 0.979 403 E CA 0.873 57.259 56.400 -0.023 0.000 0.803 403 E CB 0.066 29.750 29.700 -0.026 0.000 0.761 403 E HN 0.150 nan 8.360 nan 0.000 0.451 404 N N 0.766 119.436 118.700 -0.049 0.000 2.060 404 N HA -0.201 4.545 4.740 0.010 0.000 0.195 404 N C 1.877 177.366 175.510 -0.035 0.000 1.028 404 N CA 1.673 54.686 53.050 -0.062 0.000 0.861 404 N CB -0.866 37.549 38.487 -0.120 0.000 1.029 404 N HN 0.274 nan 8.380 nan 0.000 0.428 405 C N 0.721 120.009 119.300 -0.020 0.000 2.432 405 C HA -0.041 4.425 4.460 0.010 0.000 0.277 405 C C 2.496 177.467 174.990 -0.033 0.000 1.249 405 C CA 0.353 59.356 59.018 -0.026 0.000 1.725 405 C CB -0.753 26.970 27.740 -0.030 0.000 2.028 405 C HN 0.501 nan 8.230 nan 0.000 0.477 406 K N 0.807 121.192 120.400 -0.026 0.000 2.009 406 K HA -0.191 4.135 4.320 0.010 0.000 0.210 406 K C 2.164 178.764 176.600 -0.001 0.000 1.049 406 K CA 1.574 57.853 56.287 -0.013 0.000 0.929 406 K CB -0.213 32.284 32.500 -0.006 0.000 0.714 406 K HN 0.464 nan 8.250 nan 0.000 0.440 407 K N 0.349 120.746 120.400 -0.005 0.000 2.044 407 K HA -0.227 4.099 4.320 0.010 0.000 0.210 407 K C 2.257 178.863 176.600 0.009 0.000 1.049 407 K CA 1.566 57.852 56.287 -0.002 0.000 0.927 407 K CB -0.136 32.355 32.500 -0.015 0.000 0.713 407 K HN -0.042 nan 8.250 nan 0.000 0.443 408 R N 1.128 121.634 120.500 0.011 0.000 2.091 408 R HA -0.096 4.250 4.340 0.010 0.000 0.238 408 R C 1.916 178.288 176.300 0.119 0.000 1.136 408 R CA 1.904 58.032 56.100 0.047 0.000 0.959 408 R CB -0.794 29.521 30.300 0.025 0.000 0.856 408 R HN 0.222 nan 8.270 nan 0.000 0.437 409 A N 0.112 122.963 122.820 0.053 0.000 1.972 409 A HA -0.110 4.216 4.320 0.010 0.000 0.219 409 A C 2.195 179.842 177.584 0.104 0.000 1.169 409 A CA 1.713 53.778 52.037 0.047 0.000 0.635 409 A CB -0.447 18.530 19.000 -0.039 0.000 0.810 409 A HN 0.431 nan 8.150 nan 0.000 0.446 410 M N 0.365 120.008 119.600 0.072 0.000 2.394 410 M HA -0.085 4.401 4.480 0.010 0.000 0.264 410 M C 2.170 178.498 176.300 0.048 0.000 1.073 410 M CA 1.351 56.690 55.300 0.065 0.000 1.111 410 M CB -0.228 32.401 32.600 0.047 0.000 1.401 410 M HN 0.598 nan 8.290 nan 0.000 0.448 411 S N -0.111 115.605 115.700 0.027 0.000 2.489 411 S HA -0.015 4.461 4.470 0.010 0.000 0.228 411 S C 0.778 175.264 174.600 -0.189 0.000 0.995 411 S CA 0.294 58.444 58.200 -0.083 0.000 0.934 411 S CB -0.552 62.563 63.200 -0.142 0.000 0.771 411 S HN 0.392 nan 8.310 nan 0.000 0.522 412 F N 4.049 123.946 119.950 -0.089 0.000 2.660 412 F HA 0.365 4.898 4.527 0.010 0.000 0.342 412 F C 1.017 176.734 175.800 -0.137 0.000 1.195 412 F CA -0.653 57.274 58.000 -0.121 0.000 1.300 412 F CB -0.182 38.731 39.000 -0.145 0.000 1.616 412 F HN 0.210 nan 8.300 nan 0.000 0.592 413 S N -1.556 114.152 115.700 0.013 0.000 2.601 413 S HA 0.090 4.565 4.470 0.010 0.000 0.271 413 S C 0.875 175.497 174.600 0.036 0.000 1.305 413 S CA -0.799 57.423 58.200 0.037 0.000 1.022 413 S CB 0.763 64.016 63.200 0.089 0.000 0.940 413 S HN 0.600 nan 8.310 nan 0.000 0.525 414 W N 0.774 122.156 121.300 0.138 0.000 2.465 414 W HA 0.021 4.687 4.660 0.010 0.000 0.268 414 W C 2.406 179.000 176.519 0.125 0.000 1.242 414 W CA 0.672 58.097 57.345 0.133 0.000 1.248 414 W CB -0.060 29.474 29.460 0.122 0.000 1.118 414 W HN 0.927 nan 8.180 nan 0.000 0.587 415 E N 1.068 121.458 120.200 0.316 0.000 2.023 415 E HA -0.258 4.097 4.350 0.010 0.000 0.196 415 E C 2.013 178.718 176.600 0.174 0.000 1.003 415 E CA 1.500 58.032 56.400 0.220 0.000 0.809 415 E CB -0.102 29.694 29.700 0.159 0.000 0.755 415 E HN 0.171 nan 8.360 nan 0.000 0.449 416 K N 0.193 120.665 120.400 0.120 0.000 2.074 416 K HA -0.174 4.152 4.320 0.010 0.000 0.209 416 K C 2.432 179.074 176.600 0.070 0.000 1.048 416 K CA 1.347 57.672 56.287 0.063 0.000 0.926 416 K CB -0.340 32.164 32.500 0.008 0.000 0.713 416 K HN 0.050 nan 8.250 nan 0.000 0.444 417 S N 0.682 116.459 115.700 0.128 0.000 2.365 417 S HA -0.204 4.271 4.470 0.010 0.000 0.225 417 S C 2.080 176.809 174.600 0.216 0.000 1.039 417 S CA 1.478 59.770 58.200 0.153 0.000 1.033 417 S CB -0.212 63.173 63.200 0.309 0.000 0.887 417 S HN 0.384 nan 8.310 nan 0.000 0.447 418 A N 0.540 123.545 122.820 0.310 0.000 1.933 418 A HA -0.049 4.277 4.320 0.010 0.000 0.218 418 A C 2.014 179.689 177.584 0.152 0.000 1.175 418 A CA 1.924 54.143 52.037 0.303 0.000 0.628 418 A CB -0.871 18.294 19.000 0.275 0.000 0.814 418 A HN 0.646 nan 8.150 nan 0.000 0.444 419 E N -0.333 119.927 120.200 0.100 0.000 2.077 419 E HA -0.163 4.193 4.350 0.010 0.000 0.193 419 E C 2.207 178.777 176.600 -0.048 0.000 0.989 419 E CA 1.443 57.869 56.400 0.044 0.000 0.800 419 E CB -0.145 29.581 29.700 0.042 0.000 0.746 419 E HN 0.575 nan 8.360 nan 0.000 0.452 420 R N -1.314 119.122 120.500 -0.108 0.000 2.090 420 R HA -0.096 4.250 4.340 0.010 0.000 0.228 420 R C 2.074 178.182 176.300 -0.319 0.000 1.110 420 R CA 1.204 57.169 56.100 -0.225 0.000 0.973 420 R CB -0.305 29.815 30.300 -0.300 0.000 0.869 420 R HN 0.304 nan 8.270 nan 0.000 0.440 421 Y N -0.329 119.777 120.300 -0.323 0.000 2.128 421 Y HA -0.291 4.264 4.550 0.010 0.000 0.284 421 Y C 2.338 177.569 175.900 -1.115 0.000 1.154 421 Y CA 1.266 58.970 58.100 -0.660 0.000 1.149 421 Y CB -0.142 38.019 38.460 -0.499 0.000 0.976 421 Y HN -0.100 nan 8.280 nan 0.000 0.505 422 V N 0.350 119.933 119.914 -0.552 0.000 2.282 422 V HA -0.388 3.737 4.120 0.010 0.000 0.249 422 V C 2.160 178.126 176.094 -0.213 0.000 1.057 422 V CA 2.072 64.155 62.300 -0.361 0.000 1.032 422 V CB -0.526 31.217 31.823 -0.132 0.000 0.645 422 V HN 0.393 nan 8.190 nan 0.000 0.447 423 K N -0.297 119.992 120.400 -0.184 0.000 2.063 423 K HA -0.172 4.153 4.320 0.010 0.000 0.208 423 K C 2.257 178.773 176.600 -0.140 0.000 1.048 423 K CA 1.517 57.728 56.287 -0.127 0.000 0.928 423 K CB -0.402 32.021 32.500 -0.129 0.000 0.713 423 K HN 0.508 nan 8.250 nan 0.000 0.442 424 A N 0.492 123.169 122.820 -0.238 0.000 1.969 424 A HA -0.148 4.177 4.320 0.010 0.000 0.218 424 A C 1.854 179.403 177.584 -0.058 0.000 1.169 424 A CA 1.085 53.008 52.037 -0.190 0.000 0.635 424 A CB -0.769 18.081 19.000 -0.251 0.000 0.810 424 A HN 0.366 nan 8.150 nan 0.000 0.445 425 Y N 0.550 120.797 120.300 -0.090 0.000 2.274 425 Y HA -0.193 4.363 4.550 0.010 0.000 0.290 425 Y C 2.901 178.767 175.900 -0.056 0.000 1.145 425 Y CA 1.185 59.230 58.100 -0.092 0.000 1.203 425 Y CB -0.253 38.143 38.460 -0.106 0.000 0.984 425 Y HN 0.514 nan 8.280 nan 0.000 0.533 426 T N -4.234 110.383 114.554 0.104 0.000 3.065 426 T HA 0.315 4.671 4.350 0.010 0.000 0.252 426 T C 1.719 176.437 174.700 0.031 0.000 1.099 426 T CA 0.517 62.652 62.100 0.059 0.000 1.063 426 T CB 0.304 69.200 68.868 0.047 0.000 0.948 426 T HN 0.484 nan 8.240 nan 0.000 0.506 427 G N 1.091 109.898 108.800 0.013 0.000 2.179 427 G HA2 -0.269 3.696 3.960 0.010 0.000 0.260 427 G HA3 -0.269 3.696 3.960 0.010 0.000 0.260 427 G C 0.458 175.354 174.900 -0.008 0.000 0.977 427 G CA 0.113 45.213 45.100 -0.001 0.000 0.641 427 G HN 0.601 nan 8.290 nan 0.000 0.533 428 S N 0.425 116.117 115.700 -0.013 0.000 4.183 428 S HA 0.594 5.070 4.470 0.010 0.000 0.195 428 S C 0.088 174.662 174.600 -0.044 0.000 1.421 428 S CA 0.327 58.517 58.200 -0.015 0.000 0.920 428 S CB -0.072 63.124 63.200 -0.007 0.000 1.525 428 S HN 0.636 nan 8.310 nan 0.000 0.447 429 I N 1.519 122.060 120.570 -0.049 0.000 2.827 429 I HA 0.286 4.462 4.170 0.010 0.000 0.298 429 I C -1.322 174.759 176.117 -0.059 0.000 1.235 429 I CA -1.026 60.221 61.300 -0.089 0.000 1.021 429 I CB 1.874 39.788 38.000 -0.143 0.000 1.259 429 I HN 0.230 nan 8.210 nan 0.000 0.427 430 D N 6.757 127.112 120.400 -0.076 0.000 2.372 430 D HA 0.277 4.923 4.640 0.010 0.000 0.243 430 D C -0.923 175.341 176.300 -0.061 0.000 1.121 430 D CA -0.166 53.816 54.000 -0.030 0.000 0.898 430 D CB 0.958 41.734 40.800 -0.040 0.000 1.202 430 D HN 0.498 nan 8.370 nan 0.000 0.428 431 R N -0.351 120.160 120.500 0.019 0.000 2.817 431 R HA 0.697 5.042 4.340 0.010 0.000 0.268 431 R C -1.254 175.019 176.300 -0.046 0.000 1.027 431 R CA -1.253 54.800 56.100 -0.080 0.000 0.928 431 R CB 0.916 31.099 30.300 -0.196 0.000 1.228 431 R HN 0.444 nan 8.270 nan 0.000 0.469 432 A N 1.429 124.185 122.820 -0.107 0.000 2.320 432 A HA 0.651 4.977 4.320 0.010 0.000 0.287 432 A C -1.021 176.478 177.584 -0.142 0.000 1.181 432 A CA -0.340 51.668 52.037 -0.050 0.000 0.831 432 A CB -0.098 18.903 19.000 0.003 0.000 1.102 432 A HN 0.479 nan 8.150 nan 0.000 0.513 433 F N 0.603 120.497 119.950 -0.093 0.000 2.561 433 F HA 0.299 4.832 4.527 0.009 0.000 0.321 433 F C 1.083 176.793 175.800 -0.150 0.000 1.065 433 F CA -0.643 57.236 58.000 -0.202 0.000 0.934 433 F CB 1.827 40.407 39.000 -0.700 0.000 1.215 433 F HN 0.640 nan 8.300 nan 0.000 0.471 434 D N 1.274 121.780 120.400 0.177 0.000 2.144 434 D HA -0.159 4.487 4.640 0.010 0.000 0.199 434 D C 1.648 178.042 176.300 0.157 0.000 0.984 434 D CA 1.663 55.812 54.000 0.248 0.000 0.834 434 D CB -0.006 40.965 40.800 0.285 0.000 0.955 434 D HN 0.450 nan 8.370 nan 0.000 0.465 435 F N -0.468 119.599 119.950 0.196 0.000 2.731 435 F HA 0.365 4.897 4.527 0.010 0.000 0.304 435 F C 0.187 176.022 175.800 0.057 0.000 1.133 435 F CA -0.561 57.499 58.000 0.100 0.000 1.380 435 F CB -0.504 38.533 39.000 0.063 0.000 1.079 435 F HN -0.296 nan 8.300 nan 0.000 0.550 436 I N 1.807 122.334 120.570 -0.073 0.000 2.355 436 I HA 0.318 4.494 4.170 0.010 0.000 0.288 436 I C -0.295 175.801 176.117 -0.035 0.000 0.999 436 I CA -0.459 60.825 61.300 -0.026 0.000 1.163 436 I CB 1.386 39.340 38.000 -0.076 0.000 1.316 436 I HN 0.056 nan 8.210 nan 0.000 0.454 437 L N 0.000 121.218 121.223 -0.008 0.000 2.949 437 L HA 0.000 4.346 4.340 0.010 0.000 0.249 437 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 437 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 437 L HN 0.000 nan 8.230 nan 0.000 0.502