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 2q8n_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSLKFDFSN LFEPNISGGL TDEDVKSVEE KVTSAVRNFV ENTPDFAKLD DATA SEQUENCE RSWIDSVKSL EDWIINFDTV VVLGIGGSGL GNLALHYSLR PLNWNEMTRE DATA SEQUENCE ERNGYARVFV VDNVDPDLMS SVLDRIDPKT TLFNVISKSG STAEVMATYS DATA SEQUENCE IARGILEAYG LDPREHMLIT TDPEKGFLRK LVKEEGFRSL EVPPGVGGRF DATA SEQUENCE SVLTPVGLLS AMAEGIDIDE LHEGAKDAFE KSMKENILEN PAAMIALTHY DATA SEQUENCE LYLNKGKSIS VMMAYSNRMI YLVDWYRQLW AESLGKRYNL KGEEVFTGQT DATA SEQUENCE PVKALGATDQ HSQIQLYNEG PNDKVITFLR VENFDREIVI PETGRAELSY DATA SEQUENCE LARKKLSELL LAEQTGTEEA LRENNRPNMR VTFDGLTPYN VGQFFAYYEA DATA SEQUENCE ATAFMGYLLE INPFDQPGVE LGKKITFALM GREGYTYEIK ERSKKVIIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.169 175.328 -0.265 0.000 0.993 0 H CA 0.000 55.730 56.048 -0.531 0.000 1.023 0 H CB 0.000 29.262 29.762 -0.833 0.000 1.292 1 M N 0.018 119.648 119.600 0.049 0.000 2.530 1 M HA 0.776 5.256 4.480 -0.000 0.000 0.307 1 M C -0.830 175.603 176.300 0.222 0.000 1.161 1 M CA -0.682 54.688 55.300 0.116 0.000 0.903 1 M CB 2.237 34.876 32.600 0.065 0.000 1.711 1 M HN 0.172 nan 8.290 nan 0.000 0.451 2 S N 2.776 118.595 115.700 0.198 0.000 2.560 2 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 2 S C 0.134 174.772 174.600 0.063 0.000 1.327 2 S CA -0.632 57.676 58.200 0.181 0.000 1.055 2 S CB 0.142 63.459 63.200 0.193 0.000 0.868 2 S HN 0.613 nan 8.310 nan 0.000 0.506 3 L N 2.846 124.063 121.223 -0.010 0.000 2.543 3 L HA 0.046 4.386 4.340 -0.000 0.000 0.285 3 L C 0.676 177.437 176.870 -0.182 0.000 1.236 3 L CA 0.536 55.227 54.840 -0.248 0.000 0.871 3 L CB 0.050 41.860 42.059 -0.415 0.000 1.121 3 L HN 0.528 nan 8.230 nan 0.000 0.501 4 K N 3.108 123.340 120.400 -0.280 0.000 2.159 4 K HA 0.511 4.831 4.320 -0.000 0.000 0.266 4 K C -1.216 175.144 176.600 -0.400 0.000 0.975 4 K CA -0.448 55.739 56.287 -0.167 0.000 0.865 4 K CB 1.369 33.816 32.500 -0.088 0.000 1.087 4 K HN 0.168 nan 8.250 nan 0.000 0.446 5 F N 1.080 120.927 119.950 -0.173 0.000 2.482 5 F HA 0.203 4.730 4.527 -0.000 0.000 0.331 5 F C 0.122 175.710 175.800 -0.354 0.000 1.115 5 F CA -0.843 56.937 58.000 -0.367 0.000 0.955 5 F CB 1.523 40.203 39.000 -0.533 0.000 1.136 5 F HN 0.368 nan 8.300 nan 0.000 0.452 6 D N 3.122 123.378 120.400 -0.240 0.000 2.420 6 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 6 D C -0.351 175.897 176.300 -0.086 0.000 1.185 6 D CA -0.321 53.630 54.000 -0.082 0.000 0.904 6 D CB 0.433 41.224 40.800 -0.014 0.000 1.102 6 D HN 0.307 nan 8.370 nan 0.000 0.534 7 F N 1.217 121.307 119.950 0.233 0.000 2.732 7 F HA 0.089 4.616 4.527 -0.000 0.000 0.303 7 F C 2.325 178.335 175.800 0.350 0.000 1.110 7 F CA -0.208 57.964 58.000 0.286 0.000 1.355 7 F CB 0.174 39.393 39.000 0.366 0.000 1.081 7 F HN 0.220 nan 8.300 nan 0.000 0.565 8 S N 0.366 116.307 115.700 0.402 0.000 2.359 8 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 8 S C 1.581 176.374 174.600 0.322 0.000 1.035 8 S CA 1.464 59.877 58.200 0.355 0.000 1.018 8 S CB -0.325 62.997 63.200 0.203 0.000 0.876 8 S HN 0.381 nan 8.310 nan 0.000 0.448 9 N N 1.312 120.145 118.700 0.223 0.000 2.501 9 N HA 0.148 4.888 4.740 -0.000 0.000 0.195 9 N C 0.774 176.359 175.510 0.124 0.000 1.213 9 N CA 0.217 53.364 53.050 0.162 0.000 0.864 9 N CB -0.286 38.278 38.487 0.128 0.000 0.999 9 N HN 0.413 nan 8.380 nan 0.000 0.454 10 L N -1.286 120.014 121.223 0.129 0.000 2.529 10 L HA 0.239 4.579 4.340 -0.000 0.000 0.223 10 L C -0.213 176.538 176.870 -0.200 0.000 1.113 10 L CA 0.277 55.092 54.840 -0.042 0.000 0.861 10 L CB 0.058 42.032 42.059 -0.143 0.000 1.012 10 L HN -0.052 nan 8.230 nan 0.000 0.461 11 F N -0.270 119.776 119.950 0.159 0.000 2.492 11 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 11 F C 0.641 176.492 175.800 0.085 0.000 1.079 11 F CA -1.192 56.872 58.000 0.107 0.000 0.967 11 F CB 1.205 40.256 39.000 0.085 0.000 1.169 11 F HN -0.249 nan 8.300 nan 0.000 0.472 12 E N 3.782 124.138 120.200 0.259 0.000 2.392 12 E HA 0.122 4.472 4.350 -0.000 0.000 0.264 12 E C -1.747 174.946 176.600 0.155 0.000 1.024 12 E CA -1.129 55.369 56.400 0.163 0.000 0.903 12 E CB 0.691 30.463 29.700 0.120 0.000 0.963 12 E HN 0.234 nan 8.360 nan 0.000 0.432 13 P HA 0.058 nan 4.420 nan 0.000 0.255 13 P C -0.040 177.312 177.300 0.088 0.000 1.248 13 P CA 0.171 63.322 63.100 0.084 0.000 0.807 13 P CB 0.449 32.185 31.700 0.060 0.000 1.150 14 N N 1.157 119.926 118.700 0.114 0.000 2.120 14 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 14 N C 1.200 176.764 175.510 0.090 0.000 1.024 14 N CA 0.971 54.083 53.050 0.104 0.000 0.852 14 N CB -0.242 38.325 38.487 0.135 0.000 1.003 14 N HN 0.420 nan 8.380 nan 0.000 0.424 15 I N -3.013 117.617 120.570 0.099 0.000 2.441 15 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 15 I C 0.224 176.386 176.117 0.074 0.000 0.994 15 I CA -1.080 60.266 61.300 0.076 0.000 1.144 15 I CB 1.616 39.657 38.000 0.067 0.000 1.314 15 I HN -0.182 nan 8.210 nan 0.000 0.445 16 S N 4.005 119.740 115.700 0.057 0.000 2.516 16 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 16 S C 1.215 175.847 174.600 0.053 0.000 1.286 16 S CA 0.200 58.430 58.200 0.050 0.000 1.066 16 S CB -0.073 63.150 63.200 0.038 0.000 0.884 16 S HN 1.771 nan 8.310 nan 0.000 0.491 17 G N 1.965 110.798 108.800 0.056 0.000 2.176 17 G HA2 0.026 3.986 3.960 -0.000 0.000 0.232 17 G HA3 0.026 3.986 3.960 -0.000 0.000 0.232 17 G C 0.765 175.718 174.900 0.088 0.000 0.986 17 G CA 0.314 45.451 45.100 0.062 0.000 0.643 17 G HN 1.685 nan 8.290 nan 0.000 0.522 18 G N -0.412 108.444 108.800 0.093 0.000 2.667 18 G HA2 0.519 4.479 3.960 -0.000 0.000 0.250 18 G HA3 0.519 4.479 3.960 -0.000 0.000 0.250 18 G C 0.619 175.537 174.900 0.030 0.000 1.212 18 G CA -0.358 44.807 45.100 0.109 0.000 0.874 18 G HN 0.742 nan 8.290 nan 0.000 0.561 19 L N 0.216 121.390 121.223 -0.081 0.000 2.461 19 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 19 L C 1.287 178.253 176.870 0.160 0.000 1.197 19 L CA -0.242 54.517 54.840 -0.136 0.000 0.836 19 L CB 0.659 42.463 42.059 -0.425 0.000 1.105 19 L HN 0.736 nan 8.230 nan 0.000 0.477 20 T N -2.995 111.631 114.554 0.120 0.000 2.927 20 T HA 0.274 4.624 4.350 -0.000 0.000 0.286 20 T C 0.390 175.163 174.700 0.121 0.000 1.040 20 T CA -0.766 61.411 62.100 0.129 0.000 1.010 20 T CB 1.531 70.432 68.868 0.056 0.000 1.177 20 T HN 0.534 nan 8.240 nan 0.000 0.546 21 D N -0.045 120.392 120.400 0.063 0.000 2.178 21 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 21 D C 2.147 178.460 176.300 0.023 0.000 0.980 21 D CA 1.042 55.056 54.000 0.024 0.000 0.842 21 D CB 0.080 40.876 40.800 -0.007 0.000 0.948 21 D HN 0.525 nan 8.370 nan 0.000 0.472 22 E N 0.256 120.468 120.200 0.021 0.000 2.077 22 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 22 E C 1.602 178.208 176.600 0.011 0.000 0.989 22 E CA 1.072 57.479 56.400 0.012 0.000 0.800 22 E CB -0.332 29.372 29.700 0.007 0.000 0.746 22 E HN 0.401 nan 8.360 nan 0.000 0.452 23 D N -0.084 120.323 120.400 0.011 0.000 2.104 23 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 23 D C 2.101 178.413 176.300 0.021 0.000 0.994 23 D CA 1.392 55.389 54.000 -0.006 0.000 0.830 23 D CB -0.421 40.354 40.800 -0.042 0.000 0.959 23 D HN 0.216 nan 8.370 nan 0.000 0.452 24 V N 1.440 121.387 119.914 0.054 0.000 2.261 24 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 24 V C 2.825 178.936 176.094 0.029 0.000 1.047 24 V CA 2.750 65.085 62.300 0.059 0.000 1.015 24 V CB -0.896 30.966 31.823 0.066 0.000 0.642 24 V HN 0.324 nan 8.190 nan 0.000 0.446 25 K N 0.752 121.163 120.400 0.017 0.000 2.103 25 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 25 K C 2.303 178.912 176.600 0.015 0.000 1.048 25 K CA 2.115 58.407 56.287 0.009 0.000 0.930 25 K CB -1.421 31.081 32.500 0.004 0.000 0.716 25 K HN 0.788 nan 8.250 nan 0.000 0.444 26 S N 0.184 115.896 115.700 0.020 0.000 2.440 26 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 26 S C 1.923 176.554 174.600 0.051 0.000 1.010 26 S CA 1.731 59.947 58.200 0.027 0.000 0.972 26 S CB -0.498 62.712 63.200 0.018 0.000 0.774 26 S HN 1.078 nan 8.310 nan 0.000 0.501 27 V N -2.953 116.996 119.914 0.059 0.000 3.497 27 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 27 V C 1.913 178.027 176.094 0.033 0.000 1.474 27 V CA 0.429 62.779 62.300 0.084 0.000 1.025 27 V CB -0.623 31.302 31.823 0.169 0.000 0.820 27 V HN 0.336 nan 8.190 nan 0.000 0.437 28 E N 1.623 121.831 120.200 0.014 0.000 2.164 28 E HA -0.381 3.969 4.350 -0.000 0.000 0.206 28 E C 2.144 178.725 176.600 -0.032 0.000 1.032 28 E CA 2.704 59.094 56.400 -0.017 0.000 0.832 28 E CB -0.026 29.665 29.700 -0.015 0.000 0.742 28 E HN 0.764 nan 8.360 nan 0.000 0.460 29 E N 0.241 120.433 120.200 -0.015 0.000 2.107 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 29 E C 1.888 178.479 176.600 -0.015 0.000 0.982 29 E CA 1.490 57.880 56.400 -0.017 0.000 0.809 29 E CB -0.190 29.509 29.700 -0.001 0.000 0.756 29 E HN 0.363 nan 8.360 nan 0.000 0.459 30 K N -0.375 120.029 120.400 0.005 0.000 2.148 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 30 K C 2.166 178.752 176.600 -0.022 0.000 1.050 30 K CA 1.229 57.540 56.287 0.039 0.000 0.942 30 K CB -0.162 32.359 32.500 0.035 0.000 0.724 30 K HN 0.252 nan 8.250 nan 0.000 0.446 31 V N 0.695 120.554 119.914 -0.092 0.000 2.270 31 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 31 V C 2.051 177.967 176.094 -0.297 0.000 1.043 31 V CA 2.176 64.356 62.300 -0.200 0.000 1.014 31 V CB -0.518 31.216 31.823 -0.148 0.000 0.645 31 V HN 0.417 nan 8.190 nan 0.000 0.447 32 T N 0.125 114.560 114.554 -0.199 0.000 2.778 32 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 32 T C 2.022 176.586 174.700 -0.227 0.000 1.050 32 T CA 1.960 63.944 62.100 -0.194 0.000 1.137 32 T CB -0.255 68.546 68.868 -0.111 0.000 0.860 32 T HN 0.537 nan 8.240 nan 0.000 0.468 33 S N 1.167 116.739 115.700 -0.213 0.000 2.414 33 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 33 S C 2.592 176.822 174.600 -0.617 0.000 1.022 33 S CA 0.639 58.693 58.200 -0.243 0.000 0.958 33 S CB -0.442 62.737 63.200 -0.035 0.000 0.797 33 S HN 0.594 nan 8.310 nan 0.000 0.493 34 A N 1.698 123.998 122.820 -0.866 0.000 1.865 34 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 34 A C 2.343 179.525 177.584 -0.670 0.000 1.191 34 A CA 1.763 53.133 52.037 -1.111 0.000 0.623 34 A CB -1.121 17.438 19.000 -0.735 0.000 0.826 34 A HN 0.331 nan 8.150 nan 0.000 0.444 35 V N -0.090 119.404 119.914 -0.700 0.000 2.332 35 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 35 V C 2.670 178.708 176.094 -0.093 0.000 1.055 35 V CA 2.357 64.404 62.300 -0.422 0.000 1.038 35 V CB -0.801 30.798 31.823 -0.374 0.000 0.651 35 V HN 0.632 nan 8.190 nan 0.000 0.450 36 R N 0.215 120.619 120.500 -0.160 0.000 2.090 36 R HA -0.169 4.171 4.340 -0.000 0.000 0.228 36 R C 2.207 178.476 176.300 -0.053 0.000 1.110 36 R CA 1.749 57.801 56.100 -0.080 0.000 0.973 36 R CB -0.272 29.973 30.300 -0.092 0.000 0.869 36 R HN 0.615 nan 8.270 nan 0.000 0.440 37 N N -0.030 118.604 118.700 -0.110 0.000 2.188 37 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 37 N C 1.484 177.032 175.510 0.064 0.000 1.018 37 N CA 1.174 54.200 53.050 -0.040 0.000 0.858 37 N CB -0.280 38.142 38.487 -0.108 0.000 0.989 37 N HN 0.172 nan 8.380 nan 0.000 0.426 38 F N 0.482 120.416 119.950 -0.027 0.000 2.102 38 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 38 F C 2.061 177.848 175.800 -0.021 0.000 1.105 38 F CA 1.057 59.084 58.000 0.045 0.000 1.239 38 F CB -0.478 38.676 39.000 0.257 0.000 0.991 38 F HN -0.082 nan 8.300 nan 0.000 0.474 39 V N 0.037 119.991 119.914 0.067 0.000 2.427 39 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 39 V C 2.016 178.047 176.094 -0.106 0.000 1.051 39 V CA 2.332 64.606 62.300 -0.043 0.000 1.048 39 V CB -0.530 31.309 31.823 0.026 0.000 0.666 39 V HN 0.368 nan 8.190 nan 0.000 0.456 40 E N -0.526 119.630 120.200 -0.074 0.000 2.307 40 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 40 E C 0.809 177.355 176.600 -0.090 0.000 0.975 40 E CA 0.321 56.679 56.400 -0.071 0.000 0.878 40 E CB 0.147 29.824 29.700 -0.039 0.000 0.845 40 E HN 0.416 nan 8.360 nan 0.000 0.488 41 N N 1.033 119.674 118.700 -0.099 0.000 2.757 41 N HA 0.059 4.799 4.740 -0.000 0.000 0.296 41 N C -1.469 173.920 175.510 -0.202 0.000 1.874 41 N CA -0.066 52.920 53.050 -0.107 0.000 0.885 41 N CB 0.571 39.040 38.487 -0.030 0.000 1.242 41 N HN -0.191 nan 8.380 nan 0.000 0.488 42 T N 2.184 116.535 114.554 -0.339 0.000 2.867 42 T HA 0.150 4.500 4.350 -0.000 0.000 0.297 42 T C -2.300 172.066 174.700 -0.556 0.000 0.989 42 T CA -0.468 61.263 62.100 -0.614 0.000 1.159 42 T CB 0.577 69.049 68.868 -0.661 0.000 0.928 42 T HN 0.305 nan 8.240 nan 0.000 0.538 43 P HA 0.226 nan 4.420 nan 0.000 0.272 43 P C 0.466 177.345 177.300 -0.702 0.000 1.223 43 P CA -0.449 62.239 63.100 -0.688 0.000 0.784 43 P CB 0.618 31.781 31.700 -0.895 0.000 0.923 44 D N 0.761 120.911 120.400 -0.417 0.000 2.182 44 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 44 D C 1.550 177.823 176.300 -0.045 0.000 0.986 44 D CA 1.270 55.153 54.000 -0.196 0.000 0.847 44 D CB -0.609 40.167 40.800 -0.039 0.000 0.942 44 D HN 0.499 nan 8.370 nan 0.000 0.467 45 F N 0.417 120.351 119.950 -0.026 0.000 2.269 45 F HA 0.038 4.565 4.527 -0.000 0.000 0.301 45 F C 1.942 177.790 175.800 0.080 0.000 1.082 45 F CA 0.842 58.929 58.000 0.147 0.000 1.360 45 F CB -0.853 38.220 39.000 0.122 0.000 1.041 45 F HN -0.070 nan 8.300 nan 0.000 0.512 46 A N 0.270 122.683 122.820 -0.678 0.000 2.251 46 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 46 A C 2.046 179.263 177.584 -0.612 0.000 1.187 46 A CA 0.233 51.642 52.037 -1.046 0.000 0.823 46 A CB -0.643 17.474 19.000 -1.471 0.000 0.846 46 A HN 0.471 nan 8.150 nan 0.000 0.486 47 K N -0.556 119.619 120.400 -0.375 0.000 2.305 47 K HA 0.264 4.584 4.320 -0.000 0.000 0.199 47 K C -0.168 176.202 176.600 -0.384 0.000 1.047 47 K CA 0.208 56.288 56.287 -0.344 0.000 0.976 47 K CB -0.157 32.153 32.500 -0.317 0.000 0.765 47 K HN 0.379 nan 8.250 nan 0.000 0.474 48 L N 2.831 123.769 121.223 -0.474 0.000 3.677 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.464 48 L C -1.145 175.255 176.870 -0.783 0.000 1.278 48 L CA -0.191 54.295 54.840 -0.591 0.000 0.806 48 L CB -1.828 40.055 42.059 -0.293 0.000 1.610 48 L HN 0.221 nan 8.230 nan 0.000 0.867 49 D N -0.131 119.366 120.400 -1.506 0.000 2.525 49 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 49 D C 1.326 177.273 176.300 -0.589 0.000 1.137 49 D CA 0.038 53.443 54.000 -0.992 0.000 0.868 49 D CB 0.594 40.724 40.800 -1.116 0.000 1.180 49 D HN 0.277 nan 8.370 nan 0.000 0.465 50 R N 1.652 121.997 120.500 -0.259 0.000 2.127 50 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 50 R C 1.712 177.992 176.300 -0.034 0.000 1.134 50 R CA 1.630 57.679 56.100 -0.084 0.000 0.975 50 R CB -0.061 30.207 30.300 -0.053 0.000 0.865 50 R HN 0.545 nan 8.270 nan 0.000 0.447 51 S N -0.768 114.895 115.700 -0.062 0.000 2.474 51 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 51 S C 1.410 176.144 174.600 0.223 0.000 0.997 51 S CA 0.473 58.710 58.200 0.063 0.000 0.949 51 S CB -0.385 62.856 63.200 0.070 0.000 0.766 51 S HN 0.417 nan 8.310 nan 0.000 0.517 52 W N 1.711 123.058 121.300 0.078 0.000 2.379 52 W HA 0.232 4.892 4.660 -0.000 0.000 0.307 52 W C 2.247 178.782 176.519 0.026 0.000 1.200 52 W CA -0.519 56.875 57.345 0.082 0.000 1.297 52 W CB -1.241 28.322 29.460 0.170 0.000 1.140 52 W HN 0.318 nan 8.180 nan 0.000 0.507 53 I N 0.099 120.783 120.570 0.190 0.000 2.252 53 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 53 I C 1.977 178.133 176.117 0.065 0.000 1.102 53 I CA 1.522 62.845 61.300 0.038 0.000 1.385 53 I CB -0.503 37.452 38.000 -0.074 0.000 1.064 53 I HN -0.174 nan 8.210 nan 0.000 0.414 54 D N 0.496 120.940 120.400 0.074 0.000 2.144 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 54 D C 2.384 178.729 176.300 0.075 0.000 0.984 54 D CA 1.746 55.783 54.000 0.063 0.000 0.834 54 D CB -0.189 40.641 40.800 0.050 0.000 0.955 54 D HN 0.332 nan 8.370 nan 0.000 0.465 55 S N -0.209 115.550 115.700 0.098 0.000 2.383 55 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 55 S C 2.181 176.836 174.600 0.091 0.000 1.026 55 S CA 0.810 59.066 58.200 0.092 0.000 0.981 55 S CB -0.577 62.689 63.200 0.110 0.000 0.818 55 S HN 0.091 nan 8.310 nan 0.000 0.472 56 V N 2.315 122.286 119.914 0.096 0.000 2.323 56 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 56 V C 2.667 178.819 176.094 0.097 0.000 1.041 56 V CA 1.803 64.159 62.300 0.094 0.000 1.025 56 V CB -0.651 31.219 31.823 0.079 0.000 0.656 56 V HN 0.475 nan 8.190 nan 0.000 0.451 57 K N 0.894 121.343 120.400 0.081 0.000 2.211 57 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 57 K C 2.317 178.972 176.600 0.092 0.000 1.047 57 K CA 1.596 57.932 56.287 0.082 0.000 0.935 57 K CB -0.345 32.193 32.500 0.064 0.000 0.728 57 K HN 0.628 nan 8.250 nan 0.000 0.452 58 S N 0.866 116.617 115.700 0.085 0.000 2.465 58 S HA -0.101 4.369 4.470 -0.000 0.000 0.241 58 S C 1.650 176.315 174.600 0.110 0.000 1.000 58 S CA 0.872 59.120 58.200 0.080 0.000 0.964 58 S CB -0.246 62.990 63.200 0.059 0.000 0.763 58 S HN 0.258 nan 8.310 nan 0.000 0.512 59 L N 0.446 121.759 121.223 0.150 0.000 2.607 59 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 59 L C 2.401 179.438 176.870 0.278 0.000 1.123 59 L CA 0.091 55.078 54.840 0.245 0.000 0.890 59 L CB -0.214 42.023 42.059 0.298 0.000 1.103 59 L HN 0.310 nan 8.230 nan 0.000 0.468 60 E N 0.580 120.896 120.200 0.193 0.000 2.085 60 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 60 E C 1.235 177.940 176.600 0.175 0.000 0.994 60 E CA 1.450 57.955 56.400 0.176 0.000 0.801 60 E CB 0.143 29.924 29.700 0.136 0.000 0.743 60 E HN 0.457 nan 8.360 nan 0.000 0.453 61 D N -0.375 120.126 120.400 0.169 0.000 2.144 61 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 61 D C 1.435 177.850 176.300 0.191 0.000 0.978 61 D CA 0.673 54.760 54.000 0.145 0.000 0.833 61 D CB -0.352 40.523 40.800 0.125 0.000 0.961 61 D HN 0.289 nan 8.370 nan 0.000 0.470 62 W N 1.304 122.642 121.300 0.064 0.000 2.418 62 W HA -0.055 4.605 4.660 -0.000 0.000 0.292 62 W C 1.800 178.399 176.519 0.134 0.000 1.213 62 W CA 0.627 58.017 57.345 0.074 0.000 1.283 62 W CB -0.125 29.403 29.460 0.112 0.000 1.119 62 W HN -0.180 nan 8.180 nan 0.000 0.542 63 I N 2.123 122.815 120.570 0.203 0.000 2.493 63 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 63 I C 2.376 178.541 176.117 0.079 0.000 1.160 63 I CA 1.556 62.953 61.300 0.162 0.000 1.445 63 I CB -1.597 36.524 38.000 0.202 0.000 1.086 63 I HN 0.217 nan 8.210 nan 0.000 0.433 64 I N -1.055 119.522 120.570 0.013 0.000 2.850 64 I HA -0.186 3.984 4.170 -0.000 0.000 0.266 64 I C 1.622 177.633 176.117 -0.176 0.000 1.257 64 I CA 1.207 62.482 61.300 -0.041 0.000 1.465 64 I CB -0.718 37.265 38.000 -0.028 0.000 1.091 64 I HN 0.134 nan 8.210 nan 0.000 0.467 65 N N 1.364 119.831 118.700 -0.388 0.000 2.453 65 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 65 N C -0.047 175.040 175.510 -0.705 0.000 1.041 65 N CA 0.919 53.578 53.050 -0.651 0.000 0.900 65 N CB -0.170 37.646 38.487 -1.119 0.000 0.961 65 N HN 0.379 nan 8.380 nan 0.000 0.443 66 F N -0.367 119.460 119.950 -0.206 0.000 2.492 66 F HA 0.217 4.744 4.527 -0.000 0.000 0.327 66 F C 1.328 177.071 175.800 -0.095 0.000 1.079 66 F CA -1.167 56.733 58.000 -0.166 0.000 0.967 66 F CB 1.408 40.275 39.000 -0.222 0.000 1.169 66 F HN -0.263 nan 8.300 nan 0.000 0.472 67 D N -0.058 120.409 120.400 0.111 0.000 2.367 67 D HA 0.111 4.751 4.640 -0.000 0.000 0.207 67 D C -0.393 175.947 176.300 0.067 0.000 1.034 67 D CA 0.761 54.796 54.000 0.059 0.000 0.861 67 D CB 0.489 41.298 40.800 0.015 0.000 0.943 67 D HN 0.464 nan 8.370 nan 0.000 0.515 68 T N -0.263 114.335 114.554 0.074 0.000 2.971 68 T HA 0.452 4.802 4.350 -0.000 0.000 0.304 68 T C -0.958 173.709 174.700 -0.055 0.000 1.038 68 T CA -0.638 61.486 62.100 0.039 0.000 1.007 68 T CB 2.341 71.250 68.868 0.069 0.000 1.055 68 T HN -0.307 nan 8.240 nan 0.000 0.451 69 V N 3.125 123.000 119.914 -0.065 0.000 2.417 69 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 69 V C -0.256 175.787 176.094 -0.086 0.000 1.024 69 V CA -0.751 61.463 62.300 -0.144 0.000 0.861 69 V CB 1.812 33.574 31.823 -0.103 0.000 0.985 69 V HN 0.734 nan 8.190 nan 0.000 0.436 70 V N 5.724 125.549 119.914 -0.149 0.000 2.347 70 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 70 V C 0.002 176.127 176.094 0.051 0.000 1.021 70 V CA -0.580 61.709 62.300 -0.018 0.000 0.847 70 V CB 1.798 33.573 31.823 -0.080 0.000 0.990 70 V HN 0.627 nan 8.190 nan 0.000 0.444 71 V N 7.157 127.109 119.914 0.063 0.000 2.408 71 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 71 V C 0.184 176.340 176.094 0.104 0.000 1.047 71 V CA -0.236 62.104 62.300 0.067 0.000 0.937 71 V CB 1.045 32.883 31.823 0.026 0.000 0.999 71 V HN 0.623 nan 8.190 nan 0.000 0.472 72 L N 6.128 127.429 121.223 0.131 0.000 2.288 72 L HA 0.761 5.101 4.340 -0.000 0.000 0.283 72 L C 0.674 177.594 176.870 0.084 0.000 1.072 72 L CA 0.107 55.021 54.840 0.123 0.000 0.862 72 L CB 0.515 42.667 42.059 0.155 0.000 1.245 72 L HN 0.787 nan 8.230 nan 0.000 0.432 73 G N 3.106 111.946 108.800 0.066 0.000 2.673 73 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 73 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 73 G C -2.035 172.892 174.900 0.045 0.000 1.450 73 G CA -0.411 44.718 45.100 0.049 0.000 0.837 73 G HN 0.326 nan 8.290 nan 0.000 0.505 74 I N 0.231 120.824 120.570 0.039 0.000 2.802 74 I HA 0.634 4.804 4.170 -0.000 0.000 0.298 74 I C 0.954 177.091 176.117 0.033 0.000 1.176 74 I CA 0.838 62.160 61.300 0.038 0.000 1.025 74 I CB 1.997 40.018 38.000 0.034 0.000 1.243 74 I HN 1.726 nan 8.210 nan 0.000 0.424 75 G N 4.348 113.169 108.800 0.036 0.000 2.602 75 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.310 75 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.310 75 G C 0.939 175.857 174.900 0.029 0.000 1.183 75 G CA 0.528 45.644 45.100 0.027 0.000 0.979 75 G HN 1.337 nan 8.290 nan 0.000 0.545 76 G N 0.157 108.965 108.800 0.013 0.000 2.462 76 G HA2 0.129 4.089 3.960 -0.000 0.000 0.220 76 G HA3 0.129 4.089 3.960 -0.000 0.000 0.220 76 G C 1.871 176.788 174.900 0.028 0.000 1.121 76 G CA 2.282 47.391 45.100 0.015 0.000 0.758 76 G HN 1.970 nan 8.290 nan 0.000 0.559 77 S N -0.775 114.940 115.700 0.025 0.000 2.614 77 S HA 0.503 4.973 4.470 -0.000 0.000 0.230 77 S C 1.394 176.009 174.600 0.025 0.000 0.952 77 S CA 0.522 58.734 58.200 0.019 0.000 0.949 77 S CB 0.717 63.927 63.200 0.017 0.000 0.786 77 S HN 0.444 nan 8.310 nan 0.000 0.478 78 G N 0.903 109.724 108.800 0.035 0.000 2.371 78 G HA2 0.226 4.186 3.960 -0.000 0.000 0.205 78 G HA3 0.226 4.186 3.960 -0.000 0.000 0.205 78 G C 0.913 175.832 174.900 0.032 0.000 1.486 78 G CA -0.071 45.046 45.100 0.030 0.000 0.553 78 G HN 0.346 nan 8.290 nan 0.000 1.124 79 L N 1.461 122.734 121.223 0.083 0.000 2.141 79 L HA 0.067 4.406 4.340 -0.000 0.000 0.209 79 L C 2.999 179.973 176.870 0.173 0.000 1.094 79 L CA 1.301 56.232 54.840 0.151 0.000 0.763 79 L CB -0.420 41.781 42.059 0.237 0.000 0.908 79 L HN 0.329 nan 8.230 nan 0.000 0.437 80 G N 0.340 109.228 108.800 0.147 0.000 2.446 80 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 80 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 80 G C 1.244 176.134 174.900 -0.017 0.000 1.168 80 G CA 1.130 46.233 45.100 0.005 0.000 0.771 80 G HN 0.415 nan 8.290 nan 0.000 0.551 81 N N 0.432 119.128 118.700 -0.007 0.000 2.120 81 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 81 N C 2.127 177.639 175.510 0.002 0.000 1.024 81 N CA 0.908 53.953 53.050 -0.009 0.000 0.852 81 N CB -0.301 38.173 38.487 -0.020 0.000 1.003 81 N HN 0.301 nan 8.380 nan 0.000 0.424 82 L N 0.237 121.419 121.223 -0.069 0.000 2.056 82 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 82 L C 2.417 179.262 176.870 -0.043 0.000 1.078 82 L CA 1.017 55.740 54.840 -0.195 0.000 0.749 82 L CB -0.506 41.070 42.059 -0.805 0.000 0.901 82 L HN 0.219 nan 8.230 nan 0.000 0.433 83 A N 0.015 122.877 122.820 0.070 0.000 1.908 83 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 83 A C 2.258 179.942 177.584 0.166 0.000 1.181 83 A CA 1.528 53.686 52.037 0.203 0.000 0.627 83 A CB -0.683 18.494 19.000 0.295 0.000 0.818 83 A HN 0.350 nan 8.150 nan 0.000 0.445 84 L N -1.787 119.525 121.223 0.149 0.000 2.027 84 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 84 L C 2.661 179.545 176.870 0.023 0.000 1.074 84 L CA 1.804 56.700 54.840 0.094 0.000 0.745 84 L CB -0.667 41.438 42.059 0.076 0.000 0.898 84 L HN 0.666 nan 8.230 nan 0.000 0.433 85 H N -0.989 118.063 119.070 -0.031 0.000 2.319 85 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 85 H C 2.072 177.356 175.328 -0.073 0.000 1.092 85 H CA 2.118 58.107 56.048 -0.098 0.000 1.302 85 H CB -0.181 29.539 29.762 -0.070 0.000 1.373 85 H HN 0.216 nan 8.280 nan 0.000 0.497 86 Y N 0.075 120.250 120.300 -0.208 0.000 2.220 86 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 86 Y C 3.108 178.903 175.900 -0.175 0.000 1.129 86 Y CA 1.487 59.480 58.100 -0.178 0.000 1.161 86 Y CB -0.317 38.175 38.460 0.053 0.000 0.997 86 Y HN 0.445 nan 8.280 nan 0.000 0.522 87 S N -0.975 114.734 115.700 0.015 0.000 2.436 87 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 87 S C 1.371 175.884 174.600 -0.146 0.000 1.014 87 S CA 0.823 58.969 58.200 -0.090 0.000 0.950 87 S CB -0.434 62.681 63.200 -0.141 0.000 0.784 87 S HN 0.421 nan 8.310 nan 0.000 0.504 88 L N 0.361 121.478 121.223 -0.178 0.000 2.906 88 L HA 0.455 4.795 4.340 -0.000 0.000 0.255 88 L C 0.270 176.950 176.870 -0.317 0.000 1.166 88 L CA -0.278 54.437 54.840 -0.209 0.000 0.977 88 L CB 0.262 42.218 42.059 -0.172 0.000 1.313 88 L HN 0.077 nan 8.230 nan 0.000 0.549 89 R N 0.431 120.690 120.500 -0.402 0.000 2.771 89 R HA 0.492 4.832 4.340 -0.000 0.000 0.274 89 R C -2.722 173.397 176.300 -0.302 0.000 0.987 89 R CA -1.991 53.811 56.100 -0.498 0.000 0.908 89 R CB 1.287 31.006 30.300 -0.969 0.000 1.213 89 R HN -0.297 nan 8.270 nan 0.000 0.468 90 P HA 0.096 nan 4.420 nan 0.000 0.270 90 P C 0.860 178.110 177.300 -0.083 0.000 1.223 90 P CA -0.175 62.904 63.100 -0.035 0.000 0.785 90 P CB 0.726 32.473 31.700 0.078 0.000 0.923 91 L N 0.951 122.118 121.223 -0.094 0.000 2.191 91 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 91 L C 1.801 178.621 176.870 -0.083 0.000 1.103 91 L CA 1.390 56.135 54.840 -0.159 0.000 0.769 91 L CB -0.841 41.166 42.059 -0.087 0.000 0.908 91 L HN 0.503 nan 8.230 nan 0.000 0.438 92 N N -1.376 117.322 118.700 -0.003 0.000 2.276 92 N HA -0.157 4.583 4.740 -0.000 0.000 0.212 92 N C 1.433 176.971 175.510 0.047 0.000 1.127 92 N CA -0.258 52.803 53.050 0.018 0.000 0.834 92 N CB -0.518 37.973 38.487 0.007 0.000 1.014 92 N HN 0.440 nan 8.380 nan 0.000 0.491 93 W N 2.589 123.820 121.300 -0.115 0.000 2.290 93 W HA -0.209 4.451 4.660 -0.000 0.000 0.318 93 W C 0.275 176.761 176.519 -0.056 0.000 1.248 93 W CA 1.456 58.747 57.345 -0.089 0.000 1.263 93 W CB -0.245 29.132 29.460 -0.138 0.000 1.147 93 W HN 0.115 nan 8.180 nan 0.000 0.494 94 N N 0.698 119.408 118.700 0.018 0.000 2.512 94 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 94 N C 0.763 176.228 175.510 -0.076 0.000 1.073 94 N CA 1.234 54.211 53.050 -0.122 0.000 0.911 94 N CB -0.300 38.038 38.487 -0.247 0.000 0.964 94 N HN 0.288 nan 8.380 nan 0.000 0.447 95 E N -0.573 119.591 120.200 -0.060 0.000 2.498 95 E HA 0.233 4.583 4.350 -0.000 0.000 0.203 95 E C 0.117 176.663 176.600 -0.090 0.000 1.013 95 E CA -0.060 56.318 56.400 -0.037 0.000 0.927 95 E CB 0.325 30.027 29.700 0.003 0.000 1.012 95 E HN 0.268 nan 8.360 nan 0.000 0.482 96 M N 0.747 120.240 119.600 -0.179 0.000 2.247 96 M HA 0.176 4.656 4.480 -0.000 0.000 0.326 96 M C 0.634 176.805 176.300 -0.215 0.000 1.134 96 M CA -0.304 54.870 55.300 -0.210 0.000 1.136 96 M CB 0.928 33.335 32.600 -0.321 0.000 1.454 96 M HN 0.002 nan 8.290 nan 0.000 0.467 97 T N -1.654 112.799 114.554 -0.167 0.000 2.828 97 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 97 T C 0.903 175.492 174.700 -0.186 0.000 1.019 97 T CA -0.565 61.449 62.100 -0.142 0.000 1.031 97 T CB 0.837 69.647 68.868 -0.096 0.000 1.001 97 T HN 0.802 nan 8.240 nan 0.000 0.531 98 R N 0.218 120.630 120.500 -0.146 0.000 2.120 98 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 98 R C 2.295 178.519 176.300 -0.128 0.000 1.123 98 R CA 1.700 57.713 56.100 -0.144 0.000 0.975 98 R CB -0.236 30.005 30.300 -0.099 0.000 0.866 98 R HN 0.911 nan 8.270 nan 0.000 0.446 99 E N 0.360 120.498 120.200 -0.103 0.000 2.047 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 99 E C 1.559 178.113 176.600 -0.077 0.000 0.987 99 E CA 1.314 57.667 56.400 -0.079 0.000 0.799 99 E CB 0.099 29.763 29.700 -0.060 0.000 0.752 99 E HN 0.466 nan 8.360 nan 0.000 0.449 100 E N 0.049 120.189 120.200 -0.101 0.000 2.160 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 100 E C 1.796 178.322 176.600 -0.123 0.000 0.991 100 E CA 0.713 57.056 56.400 -0.096 0.000 0.810 100 E CB -0.005 29.625 29.700 -0.116 0.000 0.742 100 E HN 0.140 nan 8.360 nan 0.000 0.466 101 R N 0.663 121.017 120.500 -0.243 0.000 2.320 101 R HA 0.046 4.386 4.340 -0.000 0.000 0.211 101 R C 0.342 176.700 176.300 0.096 0.000 0.931 101 R CA 0.064 55.982 56.100 -0.303 0.000 1.071 101 R CB -0.113 29.745 30.300 -0.736 0.000 1.025 101 R HN 0.070 nan 8.270 nan 0.000 0.495 102 N N 0.353 119.065 118.700 0.019 0.000 2.735 102 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 102 N C 0.566 175.969 175.510 -0.177 0.000 1.083 102 N CA 1.169 54.215 53.050 -0.007 0.000 0.703 102 N CB -1.283 37.275 38.487 0.120 0.000 1.005 102 N HN 0.560 nan 8.380 nan 0.000 0.550 103 G N -2.861 105.849 108.800 -0.149 0.000 2.205 103 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.261 103 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.261 103 G C 0.120 174.924 174.900 -0.160 0.000 0.980 103 G CA 0.532 45.513 45.100 -0.198 0.000 0.632 103 G HN 0.484 nan 8.290 nan 0.000 0.533 104 Y N 1.102 121.465 120.300 0.104 0.000 2.298 104 Y HA 0.624 5.174 4.550 -0.000 0.000 0.329 104 Y C 1.032 177.043 175.900 0.184 0.000 1.293 104 Y CA -0.171 58.044 58.100 0.192 0.000 1.388 104 Y CB 0.808 39.482 38.460 0.358 0.000 1.309 104 Y HN 0.436 nan 8.280 nan 0.000 0.544 105 A N 2.421 125.476 122.820 0.392 0.000 2.340 105 A HA 0.441 4.761 4.320 -0.000 0.000 0.268 105 A C 0.072 177.847 177.584 0.317 0.000 1.100 105 A CA -0.799 51.382 52.037 0.240 0.000 0.803 105 A CB 0.232 19.332 19.000 0.167 0.000 1.043 105 A HN 0.819 nan 8.150 nan 0.000 0.488 106 R N 0.232 120.806 120.500 0.123 0.000 2.623 106 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 106 R C -1.042 175.225 176.300 -0.055 0.000 1.043 106 R CA -0.005 56.113 56.100 0.030 0.000 1.083 106 R CB 0.397 30.625 30.300 -0.121 0.000 0.974 106 R HN 0.383 nan 8.270 nan 0.000 0.436 107 V N 4.902 124.677 119.914 -0.231 0.000 2.407 107 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 107 V C -0.877 174.779 176.094 -0.731 0.000 1.018 107 V CA -0.557 61.511 62.300 -0.386 0.000 0.842 107 V CB 0.956 32.613 31.823 -0.277 0.000 0.996 107 V HN 0.496 nan 8.190 nan 0.000 0.426 108 F N 3.619 123.466 119.950 -0.172 0.000 2.458 108 F HA 0.660 5.187 4.527 -0.000 0.000 0.336 108 F C 0.075 175.816 175.800 -0.099 0.000 1.114 108 F CA -0.937 56.983 58.000 -0.134 0.000 0.987 108 F CB 2.049 41.010 39.000 -0.065 0.000 1.130 108 F HN 0.159 nan 8.300 nan 0.000 0.458 109 V N 4.113 124.083 119.914 0.095 0.000 2.384 109 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 109 V C -0.440 175.708 176.094 0.089 0.000 1.020 109 V CA -0.815 61.519 62.300 0.057 0.000 0.850 109 V CB 1.539 33.352 31.823 -0.017 0.000 0.987 109 V HN 0.503 nan 8.190 nan 0.000 0.436 110 V N 5.232 125.202 119.914 0.094 0.000 2.270 110 V HA 0.266 4.386 4.120 -0.000 0.000 0.263 110 V C 0.367 176.503 176.094 0.070 0.000 1.066 110 V CA -0.359 61.992 62.300 0.085 0.000 0.857 110 V CB 0.878 32.757 31.823 0.093 0.000 1.099 110 V HN 1.038 nan 8.190 nan 0.000 0.476 111 D N 1.937 122.375 120.400 0.063 0.000 2.738 111 D HA 0.209 4.849 4.640 -0.000 0.000 0.246 111 D C 0.034 176.364 176.300 0.051 0.000 1.270 111 D CA -0.176 53.858 54.000 0.055 0.000 0.833 111 D CB 0.410 41.242 40.800 0.054 0.000 1.040 111 D HN 0.411 nan 8.370 nan 0.000 0.487 112 N N -0.185 118.543 118.700 0.047 0.000 2.823 112 N HA 0.176 4.916 4.740 -0.000 0.000 0.251 112 N C -0.556 174.972 175.510 0.030 0.000 1.392 112 N CA -0.650 52.421 53.050 0.036 0.000 0.864 112 N CB 2.145 40.655 38.487 0.038 0.000 1.481 112 N HN -0.130 nan 8.380 nan 0.000 0.508 113 V N -1.103 118.823 119.914 0.019 0.000 3.039 113 V HA 0.424 4.543 4.120 -0.000 0.000 0.369 113 V C 0.134 176.234 176.094 0.010 0.000 1.344 113 V CA -0.541 61.768 62.300 0.014 0.000 1.270 113 V CB -0.358 31.469 31.823 0.007 0.000 1.284 113 V HN 0.523 nan 8.190 nan 0.000 0.518 114 D N 3.073 123.482 120.400 0.015 0.000 2.317 114 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 114 D C -1.090 175.217 176.300 0.013 0.000 1.174 114 D CA -2.035 51.973 54.000 0.013 0.000 0.866 114 D CB 2.240 43.051 40.800 0.019 0.000 1.127 114 D HN 0.242 nan 8.370 nan 0.000 0.467 115 P HA -0.044 nan 4.420 nan 0.000 0.233 115 P C 0.396 177.699 177.300 0.006 0.000 1.167 115 P CA 0.353 63.456 63.100 0.006 0.000 0.770 115 P CB 0.659 32.361 31.700 0.002 0.000 0.837 116 D N -0.028 120.377 120.400 0.009 0.000 2.144 116 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 116 D C 1.978 178.285 176.300 0.012 0.000 0.978 116 D CA 0.645 54.651 54.000 0.010 0.000 0.833 116 D CB -0.631 40.177 40.800 0.013 0.000 0.961 116 D HN 0.121 nan 8.370 nan 0.000 0.470 117 L N 0.302 121.537 121.223 0.020 0.000 1.988 117 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 117 L C 2.325 179.202 176.870 0.011 0.000 1.071 117 L CA 1.609 56.464 54.840 0.026 0.000 0.744 117 L CB -0.636 41.447 42.059 0.041 0.000 0.893 117 L HN -0.058 nan 8.230 nan 0.000 0.433 118 M N -0.723 118.884 119.600 0.013 0.000 2.086 118 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 118 M C 2.448 178.742 176.300 -0.010 0.000 1.067 118 M CA 2.233 57.538 55.300 0.008 0.000 1.116 118 M CB -0.366 32.243 32.600 0.014 0.000 1.348 118 M HN 0.551 nan 8.290 nan 0.000 0.407 119 S N -0.511 115.184 115.700 -0.009 0.000 2.370 119 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 119 S C 2.028 176.607 174.600 -0.035 0.000 1.033 119 S CA 1.777 59.968 58.200 -0.016 0.000 1.011 119 S CB -1.415 61.780 63.200 -0.007 0.000 0.852 119 S HN 0.729 nan 8.310 nan 0.000 0.457 120 S N 1.106 116.782 115.700 -0.039 0.000 2.402 120 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 120 S C 1.824 176.338 174.600 -0.142 0.000 1.021 120 S CA 0.886 59.050 58.200 -0.060 0.000 0.974 120 S CB -0.844 62.339 63.200 -0.028 0.000 0.800 120 S HN 0.385 nan 8.310 nan 0.000 0.484 121 V N 2.048 121.857 119.914 -0.175 0.000 2.323 121 V HA -0.016 4.104 4.120 -0.000 0.000 0.244 121 V C 2.561 178.487 176.094 -0.280 0.000 1.041 121 V CA 1.603 63.684 62.300 -0.364 0.000 1.025 121 V CB -0.802 30.863 31.823 -0.263 0.000 0.656 121 V HN 0.455 nan 8.190 nan 0.000 0.451 122 L N -0.030 121.121 121.223 -0.120 0.000 2.127 122 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 122 L C 2.134 178.959 176.870 -0.076 0.000 1.089 122 L CA 1.432 56.236 54.840 -0.059 0.000 0.757 122 L CB -0.680 41.379 42.059 -0.001 0.000 0.899 122 L HN 0.344 nan 8.230 nan 0.000 0.434 123 D N -0.188 120.160 120.400 -0.086 0.000 2.312 123 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 123 D C 1.989 178.237 176.300 -0.087 0.000 0.964 123 D CA 0.862 54.822 54.000 -0.067 0.000 0.877 123 D CB 0.068 40.837 40.800 -0.051 0.000 0.924 123 D HN 0.275 nan 8.370 nan 0.000 0.515 124 R N -0.089 120.316 120.500 -0.157 0.000 2.362 124 R HA 0.262 4.602 4.340 -0.000 0.000 0.227 124 R C 0.671 176.897 176.300 -0.122 0.000 0.905 124 R CA 0.026 56.033 56.100 -0.155 0.000 1.067 124 R CB 0.718 30.859 30.300 -0.265 0.000 1.078 124 R HN 0.251 nan 8.270 nan 0.000 0.516 125 I N -3.042 117.454 120.570 -0.123 0.000 2.846 125 I HA 0.488 4.658 4.170 -0.000 0.000 0.307 125 I C -1.144 174.932 176.117 -0.068 0.000 1.053 125 I CA -1.166 60.088 61.300 -0.078 0.000 1.050 125 I CB 2.210 40.148 38.000 -0.103 0.000 1.239 125 I HN -0.301 nan 8.210 nan 0.000 0.439 126 D N 5.196 125.560 120.400 -0.059 0.000 2.392 126 D HA 0.393 5.033 4.640 -0.000 0.000 0.228 126 D C -1.832 174.414 176.300 -0.090 0.000 1.074 126 D CA -2.540 51.410 54.000 -0.083 0.000 0.838 126 D CB 1.966 42.732 40.800 -0.057 0.000 1.067 126 D HN 0.276 nan 8.370 nan 0.000 0.511 127 P HA -0.176 nan 4.420 nan 0.000 0.217 127 P C 0.831 178.047 177.300 -0.140 0.000 1.148 127 P CA 1.137 64.159 63.100 -0.130 0.000 0.828 127 P CB 0.346 31.905 31.700 -0.235 0.000 0.783 128 K N -0.619 119.709 120.400 -0.121 0.000 2.283 128 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 128 K C 1.280 177.988 176.600 0.180 0.000 1.048 128 K CA 1.674 57.960 56.287 -0.002 0.000 0.948 128 K CB -0.486 32.001 32.500 -0.022 0.000 0.742 128 K HN 0.317 nan 8.250 nan 0.000 0.458 129 T N -2.137 112.493 114.554 0.127 0.000 3.252 129 T HA 0.153 4.503 4.350 -0.000 0.000 0.286 129 T C 0.060 174.917 174.700 0.262 0.000 1.013 129 T CA -0.631 61.563 62.100 0.156 0.000 0.914 129 T CB 0.492 69.386 68.868 0.044 0.000 1.131 129 T HN -0.231 nan 8.240 nan 0.000 0.529 130 T N 2.748 117.455 114.554 0.256 0.000 2.823 130 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 130 T C -1.140 173.451 174.700 -0.182 0.000 0.998 130 T CA -0.677 61.403 62.100 -0.034 0.000 0.994 130 T CB 1.889 70.573 68.868 -0.308 0.000 0.960 130 T HN 0.263 nan 8.240 nan 0.000 0.448 131 L N 3.644 124.475 121.223 -0.654 0.000 2.305 131 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 131 L C -1.505 175.051 176.870 -0.523 0.000 1.013 131 L CA -0.682 53.634 54.840 -0.873 0.000 0.819 131 L CB 0.219 41.445 42.059 -1.388 0.000 1.227 131 L HN 0.536 nan 8.230 nan 0.000 0.417 132 F N 4.031 123.929 119.950 -0.086 0.000 2.390 132 F HA 0.349 4.876 4.527 -0.000 0.000 0.361 132 F C 0.644 176.450 175.800 0.009 0.000 1.124 132 F CA -0.363 57.634 58.000 -0.005 0.000 1.149 132 F CB 0.582 39.612 39.000 0.049 0.000 1.160 132 F HN 0.533 nan 8.300 nan 0.000 0.501 133 N N 3.556 122.332 118.700 0.127 0.000 2.437 133 N HA 0.208 4.948 4.740 -0.000 0.000 0.243 133 N C -1.171 174.406 175.510 0.112 0.000 1.041 133 N CA -0.209 52.900 53.050 0.099 0.000 0.940 133 N CB 0.796 39.312 38.487 0.048 0.000 1.133 133 N HN 0.286 nan 8.380 nan 0.000 0.506 134 V N 5.740 125.714 119.914 0.099 0.000 2.353 134 V HA 0.339 4.459 4.120 -0.000 0.000 0.264 134 V C 0.454 176.558 176.094 0.017 0.000 1.049 134 V CA -0.456 61.885 62.300 0.069 0.000 0.896 134 V CB -0.096 31.754 31.823 0.044 0.000 1.025 134 V HN 0.477 nan 8.190 nan 0.000 0.475 135 I N 4.234 124.819 120.570 0.026 0.000 2.389 135 I HA 0.626 4.796 4.170 -0.000 0.000 0.288 135 I C -0.079 176.043 176.117 0.009 0.000 0.999 135 I CA -0.097 61.209 61.300 0.009 0.000 1.129 135 I CB 1.816 39.825 38.000 0.014 0.000 1.288 135 I HN 0.606 nan 8.210 nan 0.000 0.444 136 S N 5.412 121.110 115.700 -0.003 0.000 2.626 136 S HA 0.219 4.689 4.470 -0.000 0.000 0.275 136 S C 0.361 174.963 174.600 0.003 0.000 1.175 136 S CA -0.770 57.435 58.200 0.008 0.000 0.982 136 S CB 1.703 64.913 63.200 0.017 0.000 1.093 136 S HN 0.797 nan 8.310 nan 0.000 0.472 137 K N 2.636 123.042 120.400 0.009 0.000 2.002 137 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 137 K C 2.065 178.675 176.600 0.017 0.000 1.048 137 K CA 2.277 58.569 56.287 0.008 0.000 0.930 137 K CB -0.435 32.074 32.500 0.016 0.000 0.714 137 K HN 0.718 nan 8.250 nan 0.000 0.438 138 S N -0.972 114.746 115.700 0.030 0.000 2.423 138 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 138 S C 1.503 176.127 174.600 0.041 0.000 1.014 138 S CA 1.179 59.403 58.200 0.040 0.000 0.965 138 S CB -0.293 62.939 63.200 0.054 0.000 0.785 138 S HN 0.633 nan 8.310 nan 0.000 0.495 139 G N 0.515 109.336 108.800 0.035 0.000 2.159 139 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 139 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 139 G C 0.580 175.544 174.900 0.107 0.000 0.977 139 G CA 0.680 45.805 45.100 0.042 0.000 0.652 139 G HN 1.745 nan 8.290 nan 0.000 0.531 140 S N -1.392 114.357 115.700 0.083 0.000 3.067 140 S HA 0.344 4.814 4.470 -0.000 0.000 0.253 140 S C 0.279 174.918 174.600 0.065 0.000 0.942 140 S CA 0.845 59.086 58.200 0.068 0.000 1.197 140 S CB 0.217 63.435 63.200 0.031 0.000 1.143 140 S HN 0.717 nan 8.310 nan 0.000 0.638 141 T N 3.029 117.628 114.554 0.075 0.000 2.822 141 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 141 T C 1.706 176.461 174.700 0.092 0.000 0.991 141 T CA 0.524 62.676 62.100 0.087 0.000 1.176 141 T CB 0.817 69.722 68.868 0.061 0.000 0.951 141 T HN 0.577 nan 8.240 nan 0.000 0.526 142 A N 4.105 127.006 122.820 0.134 0.000 1.917 142 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 142 A C 2.170 179.800 177.584 0.076 0.000 1.182 142 A CA 1.706 53.825 52.037 0.137 0.000 0.633 142 A CB -0.504 18.608 19.000 0.186 0.000 0.819 142 A HN 0.820 nan 8.150 nan 0.000 0.448 143 E N -0.593 119.637 120.200 0.050 0.000 2.153 143 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 143 E C 1.868 178.503 176.600 0.059 0.000 0.988 143 E CA 1.188 57.613 56.400 0.041 0.000 0.811 143 E CB -0.260 29.456 29.700 0.026 0.000 0.746 143 E HN 0.391 nan 8.360 nan 0.000 0.466 144 V N 0.519 120.474 119.914 0.068 0.000 2.591 144 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 144 V C 1.944 178.111 176.094 0.122 0.000 1.053 144 V CA 1.077 63.428 62.300 0.085 0.000 1.068 144 V CB -0.290 31.573 31.823 0.066 0.000 0.689 144 V HN 0.321 nan 8.190 nan 0.000 0.462 145 M N 0.183 119.849 119.600 0.109 0.000 2.159 145 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 145 M C 2.360 178.765 176.300 0.175 0.000 1.063 145 M CA 2.035 57.425 55.300 0.150 0.000 1.110 145 M CB -1.475 31.161 32.600 0.061 0.000 1.374 145 M HN 0.395 nan 8.290 nan 0.000 0.411 146 A N 0.610 123.491 122.820 0.101 0.000 1.855 146 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 146 A C 2.360 179.970 177.584 0.044 0.000 1.191 146 A CA 2.487 54.561 52.037 0.061 0.000 0.613 146 A CB -1.213 17.811 19.000 0.039 0.000 0.829 146 A HN 0.574 nan 8.150 nan 0.000 0.442 147 T N -3.219 111.368 114.554 0.055 0.000 2.821 147 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 147 T C 1.859 176.553 174.700 -0.010 0.000 1.046 147 T CA 1.612 63.727 62.100 0.024 0.000 1.139 147 T CB -0.688 68.210 68.868 0.049 0.000 0.871 147 T HN 0.499 nan 8.240 nan 0.000 0.454 148 Y N 2.608 122.882 120.300 -0.044 0.000 2.151 148 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 148 Y C 2.531 178.385 175.900 -0.078 0.000 1.166 148 Y CA 1.609 59.667 58.100 -0.070 0.000 1.163 148 Y CB -0.698 37.752 38.460 -0.017 0.000 0.974 148 Y HN 0.253 nan 8.280 nan 0.000 0.511 149 S N 0.540 116.109 115.700 -0.219 0.000 2.383 149 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 149 S C 2.006 176.438 174.600 -0.279 0.000 1.026 149 S CA 1.565 59.592 58.200 -0.290 0.000 0.981 149 S CB -0.453 62.724 63.200 -0.040 0.000 0.818 149 S HN 0.517 nan 8.310 nan 0.000 0.472 150 I N 1.685 122.135 120.570 -0.200 0.000 2.202 150 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 150 I C 2.694 178.661 176.117 -0.250 0.000 1.091 150 I CA 1.139 62.339 61.300 -0.167 0.000 1.368 150 I CB -0.465 37.473 38.000 -0.103 0.000 1.058 150 I HN 0.261 nan 8.210 nan 0.000 0.410 151 A N 0.803 123.380 122.820 -0.405 0.000 1.877 151 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 151 A C 2.362 179.639 177.584 -0.512 0.000 1.186 151 A CA 1.990 53.619 52.037 -0.681 0.000 0.620 151 A CB -0.630 17.624 19.000 -1.243 0.000 0.822 151 A HN 0.330 nan 8.150 nan 0.000 0.443 152 R N -0.246 119.944 120.500 -0.516 0.000 2.083 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 152 R C 2.178 178.366 176.300 -0.186 0.000 1.137 152 R CA 2.050 57.938 56.100 -0.355 0.000 0.951 152 R CB -1.054 28.893 30.300 -0.588 0.000 0.851 152 R HN 0.400 nan 8.270 nan 0.000 0.434 153 G N 0.561 109.250 108.800 -0.185 0.000 2.440 153 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 153 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 153 G C 1.487 176.360 174.900 -0.044 0.000 1.154 153 G CA 1.201 46.245 45.100 -0.093 0.000 0.767 153 G HN 0.356 nan 8.290 nan 0.000 0.552 154 I N 0.299 120.845 120.570 -0.040 0.000 2.226 154 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 154 I C 2.726 178.940 176.117 0.163 0.000 1.100 154 I CA 0.596 61.946 61.300 0.082 0.000 1.374 154 I CB -0.192 37.856 38.000 0.079 0.000 1.057 154 I HN 0.134 nan 8.210 nan 0.000 0.413 155 L N 0.249 121.506 121.223 0.056 0.000 2.012 155 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 155 L C 2.534 179.464 176.870 0.100 0.000 1.073 155 L CA 1.637 56.523 54.840 0.077 0.000 0.748 155 L CB -0.699 41.399 42.059 0.065 0.000 0.891 155 L HN 0.270 nan 8.230 nan 0.000 0.431 156 E N 0.080 120.315 120.200 0.058 0.000 2.077 156 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 156 E C 2.284 178.901 176.600 0.029 0.000 0.989 156 E CA 1.195 57.622 56.400 0.046 0.000 0.800 156 E CB -0.199 29.514 29.700 0.021 0.000 0.746 156 E HN 0.513 nan 8.360 nan 0.000 0.452 157 A N 0.351 123.171 122.820 -0.001 0.000 1.969 157 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 157 A C 1.537 179.030 177.584 -0.152 0.000 1.169 157 A CA 1.057 53.038 52.037 -0.094 0.000 0.635 157 A CB -0.506 18.396 19.000 -0.163 0.000 0.810 157 A HN 0.266 nan 8.150 nan 0.000 0.445 158 Y N -0.690 119.604 120.300 -0.010 0.000 2.490 158 Y HA 0.307 4.857 4.550 -0.000 0.000 0.281 158 Y C 1.799 177.700 175.900 0.002 0.000 1.174 158 Y CA 0.332 58.427 58.100 -0.007 0.000 1.295 158 Y CB 0.002 38.451 38.460 -0.019 0.000 1.062 158 Y HN 0.448 nan 8.280 nan 0.000 0.522 159 G N 0.761 109.635 108.800 0.123 0.000 2.160 159 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 159 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 159 G C -0.197 174.771 174.900 0.113 0.000 1.022 159 G CA -0.015 45.143 45.100 0.097 0.000 0.741 159 G HN 0.254 nan 8.290 nan 0.000 0.508 160 L N 0.276 121.571 121.223 0.121 0.000 2.325 160 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 160 L C 0.265 177.249 176.870 0.191 0.000 1.054 160 L CA -1.029 53.890 54.840 0.132 0.000 0.804 160 L CB 1.263 43.296 42.059 -0.043 0.000 1.200 160 L HN 0.125 nan 8.230 nan 0.000 0.436 161 D N 3.697 124.254 120.400 0.262 0.000 2.339 161 D HA 0.136 4.776 4.640 -0.000 0.000 0.256 161 D C -1.772 174.718 176.300 0.317 0.000 1.214 161 D CA -1.940 52.191 54.000 0.220 0.000 0.877 161 D CB 1.697 42.597 40.800 0.166 0.000 1.111 161 D HN 0.167 nan 8.370 nan 0.000 0.478 162 P HA -0.100 nan 4.420 nan 0.000 0.218 162 P C 1.027 178.585 177.300 0.431 0.000 1.148 162 P CA 1.036 64.367 63.100 0.385 0.000 0.822 162 P CB 0.229 32.165 31.700 0.394 0.000 0.784 163 R N -0.501 120.074 120.500 0.125 0.000 2.237 163 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 163 R C 1.468 177.936 176.300 0.280 0.000 1.080 163 R CA 0.754 56.876 56.100 0.037 0.000 0.995 163 R CB -0.312 29.860 30.300 -0.212 0.000 0.875 163 R HN 0.235 nan 8.270 nan 0.000 0.462 164 E N -0.561 119.826 120.200 0.313 0.000 2.478 164 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 164 E C 0.618 177.309 176.600 0.152 0.000 1.045 164 E CA 0.689 57.265 56.400 0.294 0.000 0.868 164 E CB 0.393 30.143 29.700 0.083 0.000 0.885 164 E HN 0.488 nan 8.360 nan 0.000 0.505 165 H N -1.397 117.987 119.070 0.522 0.000 3.367 165 H HA 0.334 4.890 4.556 -0.000 0.000 0.257 165 H C 0.156 175.710 175.328 0.376 0.000 1.201 165 H CA 0.041 56.333 56.048 0.406 0.000 1.102 165 H CB 0.951 30.944 29.762 0.385 0.000 1.656 165 H HN 0.016 nan 8.280 nan 0.000 0.662 166 M N 1.472 121.397 119.600 0.543 0.000 2.386 166 M HA 0.322 4.802 4.480 -0.000 0.000 0.293 166 M C -1.499 175.068 176.300 0.445 0.000 1.120 166 M CA -0.980 54.593 55.300 0.455 0.000 0.909 166 M CB 3.584 36.431 32.600 0.411 0.000 1.661 166 M HN -0.082 nan 8.290 nan 0.000 0.452 167 L N 4.057 125.456 121.223 0.293 0.000 2.381 167 L HA 0.672 5.012 4.340 -0.000 0.000 0.274 167 L C -1.583 175.345 176.870 0.097 0.000 0.988 167 L CA -0.226 54.757 54.840 0.238 0.000 0.824 167 L CB 1.484 43.709 42.059 0.277 0.000 1.263 167 L HN 0.689 nan 8.230 nan 0.000 0.410 168 I N 4.394 124.980 120.570 0.027 0.000 2.321 168 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 168 I C -0.344 175.758 176.117 -0.025 0.000 0.998 168 I CA -0.244 61.021 61.300 -0.059 0.000 1.227 168 I CB 1.612 39.501 38.000 -0.185 0.000 1.368 168 I HN 0.577 nan 8.210 nan 0.000 0.466 169 T N 4.298 118.839 114.554 -0.022 0.000 2.788 169 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 169 T C -0.164 174.518 174.700 -0.031 0.000 1.009 169 T CA -0.405 61.685 62.100 -0.016 0.000 0.949 169 T CB 1.252 70.118 68.868 -0.004 0.000 0.946 169 T HN 0.676 nan 8.240 nan 0.000 0.453 170 T N 1.853 116.387 114.554 -0.033 0.000 2.711 170 T HA 0.318 4.668 4.350 -0.000 0.000 0.302 170 T C -1.495 173.191 174.700 -0.023 0.000 1.373 170 T CA -0.737 61.344 62.100 -0.033 0.000 1.000 170 T CB 1.550 70.385 68.868 -0.055 0.000 1.483 170 T HN 0.597 nan 8.240 nan 0.000 0.499 171 D N 1.647 122.038 120.400 -0.015 0.000 2.506 171 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 171 D C -1.141 175.155 176.300 -0.006 0.000 1.143 171 D CA -1.006 52.990 54.000 -0.006 0.000 0.871 171 D CB 1.130 41.931 40.800 0.002 0.000 1.190 171 D HN 0.172 nan 8.370 nan 0.000 0.459 172 P HA -0.076 nan 4.420 nan 0.000 0.222 172 P C 0.431 177.732 177.300 0.002 0.000 1.147 172 P CA 1.425 64.529 63.100 0.006 0.000 0.790 172 P CB 0.162 31.873 31.700 0.018 0.000 0.780 173 E N 0.369 120.570 120.200 0.002 0.000 2.564 173 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 173 E C 0.788 177.388 176.600 0.001 0.000 0.867 173 E CA 0.200 56.601 56.400 0.002 0.000 1.250 173 E CB -0.160 29.544 29.700 0.007 0.000 1.215 173 E HN 0.311 nan 8.360 nan 0.000 0.566 174 K N -0.362 120.041 120.400 0.005 0.000 2.098 174 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 174 K C 0.271 176.878 176.600 0.011 0.000 0.973 174 K CA -0.336 55.958 56.287 0.011 0.000 0.898 174 K CB 1.926 34.437 32.500 0.017 0.000 1.057 174 K HN 0.643 nan 8.250 nan 0.000 0.447 175 G N 0.905 109.720 108.800 0.024 0.000 2.497 175 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 175 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 175 G C -0.280 174.655 174.900 0.058 0.000 1.288 175 G CA -0.536 44.594 45.100 0.049 0.000 0.899 175 G HN 0.535 nan 8.290 nan 0.000 0.608 176 F N 0.507 120.428 119.950 -0.048 0.000 2.102 176 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 176 F C 2.554 178.295 175.800 -0.098 0.000 1.105 176 F CA 2.328 60.289 58.000 -0.065 0.000 1.239 176 F CB -0.281 38.674 39.000 -0.075 0.000 0.991 176 F HN 0.355 nan 8.300 nan 0.000 0.474 177 L N -0.116 120.923 121.223 -0.306 0.000 2.083 177 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 177 L C 2.618 179.291 176.870 -0.329 0.000 1.083 177 L CA 1.355 55.929 54.840 -0.444 0.000 0.752 177 L CB -0.628 41.277 42.059 -0.256 0.000 0.899 177 L HN 0.091 nan 8.230 nan 0.000 0.433 178 R N 0.908 121.296 120.500 -0.187 0.000 2.096 178 R HA -0.181 4.158 4.340 -0.000 0.000 0.235 178 R C 2.154 178.380 176.300 -0.123 0.000 1.127 178 R CA 1.604 57.633 56.100 -0.118 0.000 0.968 178 R CB -0.345 29.919 30.300 -0.061 0.000 0.861 178 R HN 0.207 nan 8.270 nan 0.000 0.440 179 K N -0.431 119.873 120.400 -0.159 0.000 2.026 179 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 179 K C 1.893 178.395 176.600 -0.164 0.000 1.048 179 K CA 1.478 57.684 56.287 -0.135 0.000 0.929 179 K CB -0.299 32.136 32.500 -0.108 0.000 0.713 179 K HN 0.131 nan 8.250 nan 0.000 0.439 180 L N 0.820 121.839 121.223 -0.340 0.000 2.013 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 180 L C 2.178 179.066 176.870 0.030 0.000 1.073 180 L CA 1.401 56.102 54.840 -0.233 0.000 0.753 180 L CB -0.512 41.241 42.059 -0.510 0.000 0.890 180 L HN 0.038 nan 8.230 nan 0.000 0.432 181 V N -0.588 119.316 119.914 -0.017 0.000 2.287 181 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 181 V C 2.510 178.653 176.094 0.081 0.000 1.053 181 V CA 2.160 64.530 62.300 0.116 0.000 1.027 181 V CB -0.550 31.288 31.823 0.025 0.000 0.646 181 V HN 0.470 nan 8.190 nan 0.000 0.447 182 K N -0.520 119.890 120.400 0.016 0.000 2.103 182 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 182 K C 2.092 178.698 176.600 0.010 0.000 1.052 182 K CA 1.365 57.656 56.287 0.007 0.000 0.945 182 K CB -0.121 32.375 32.500 -0.007 0.000 0.722 182 K HN 0.567 nan 8.250 nan 0.000 0.443 183 E N 0.533 120.741 120.200 0.015 0.000 2.158 183 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 183 E C 1.217 177.829 176.600 0.020 0.000 0.982 183 E CA 0.817 57.228 56.400 0.018 0.000 0.823 183 E CB 0.260 29.973 29.700 0.022 0.000 0.766 183 E HN 0.345 nan 8.360 nan 0.000 0.468 184 E N -0.652 119.573 120.200 0.042 0.000 2.511 184 E HA 0.136 4.485 4.350 -0.000 0.000 0.209 184 E C 0.486 176.983 176.600 -0.171 0.000 0.986 184 E CA 0.241 56.619 56.400 -0.037 0.000 0.974 184 E CB 1.341 31.057 29.700 0.026 0.000 1.030 184 E HN 0.245 nan 8.360 nan 0.000 0.490 185 G N 1.993 110.750 108.800 -0.072 0.000 2.212 185 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.255 185 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.255 185 G C -0.201 174.610 174.900 -0.148 0.000 1.062 185 G CA -0.251 44.790 45.100 -0.097 0.000 0.815 185 G HN 0.116 nan 8.290 nan 0.000 0.497 186 F N 0.382 120.316 119.950 -0.027 0.000 2.410 186 F HA 0.503 5.030 4.527 -0.000 0.000 0.334 186 F C 1.685 177.444 175.800 -0.069 0.000 1.134 186 F CA -0.291 57.696 58.000 -0.023 0.000 1.227 186 F CB 0.619 39.618 39.000 -0.001 0.000 1.194 186 F HN 0.110 nan 8.300 nan 0.000 0.571 187 R N 0.978 121.523 120.500 0.074 0.000 2.738 187 R HA 0.471 4.811 4.340 -0.000 0.000 0.268 187 R C -0.378 175.948 176.300 0.043 0.000 1.062 187 R CA -0.099 55.969 56.100 -0.053 0.000 1.158 187 R CB 0.723 30.842 30.300 -0.300 0.000 1.046 187 R HN 0.790 nan 8.270 nan 0.000 0.493 188 S N 0.892 116.598 115.700 0.010 0.000 2.588 188 S HA 0.618 5.088 4.470 -0.000 0.000 0.269 188 S C -1.028 173.585 174.600 0.022 0.000 1.157 188 S CA -1.052 57.162 58.200 0.023 0.000 0.824 188 S CB 1.377 64.586 63.200 0.015 0.000 1.126 188 S HN 0.382 nan 8.310 nan 0.000 0.464 189 L N 0.397 121.634 121.223 0.023 0.000 2.303 189 L HA 0.662 5.002 4.340 -0.000 0.000 0.256 189 L C -0.466 176.410 176.870 0.010 0.000 1.034 189 L CA -0.822 54.034 54.840 0.027 0.000 0.832 189 L CB 2.174 44.254 42.059 0.034 0.000 1.403 189 L HN 0.759 nan 8.230 nan 0.000 0.419 190 E N 0.122 120.328 120.200 0.010 0.000 2.179 190 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 190 E C -1.338 175.234 176.600 -0.047 0.000 0.945 190 E CA -0.743 55.655 56.400 -0.004 0.000 0.792 190 E CB 2.546 32.261 29.700 0.025 0.000 1.125 190 E HN 0.163 nan 8.360 nan 0.000 0.397 191 V N 4.969 124.854 119.914 -0.048 0.000 2.432 191 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 191 V C -2.181 173.876 176.094 -0.062 0.000 1.046 191 V CA -1.820 60.433 62.300 -0.079 0.000 0.945 191 V CB 0.562 32.356 31.823 -0.049 0.000 0.992 191 V HN 0.567 nan 8.190 nan 0.000 0.471 192 P HA 0.157 nan 4.420 nan 0.000 0.267 192 P C -2.068 175.239 177.300 0.010 0.000 1.205 192 P CA -1.179 61.918 63.100 -0.004 0.000 0.765 192 P CB 0.244 31.957 31.700 0.021 0.000 0.828 193 P HA -0.163 nan 4.420 nan 0.000 0.217 193 P C 1.255 178.562 177.300 0.011 0.000 1.151 193 P CA 1.882 64.994 63.100 0.019 0.000 0.849 193 P CB -0.203 31.511 31.700 0.023 0.000 0.787 194 G N -1.550 107.258 108.800 0.013 0.000 3.314 194 G HA2 0.208 4.168 3.960 -0.000 0.000 0.238 194 G HA3 0.208 4.168 3.960 -0.000 0.000 0.238 194 G C -0.187 174.694 174.900 -0.033 0.000 1.184 194 G CA 0.046 45.135 45.100 -0.019 0.000 0.806 194 G HN 0.142 nan 8.290 nan 0.000 0.536 195 V N 0.727 120.641 119.914 -0.001 0.000 2.444 195 V HA 0.652 4.772 4.120 -0.000 0.000 0.294 195 V C 0.807 176.924 176.094 0.039 0.000 1.022 195 V CA -0.874 61.438 62.300 0.019 0.000 0.850 195 V CB 1.252 33.080 31.823 0.008 0.000 0.992 195 V HN 0.207 nan 8.190 nan 0.000 0.426 196 G N 2.741 111.596 108.800 0.092 0.000 2.539 196 G HA2 0.437 4.397 3.960 -0.000 0.000 0.258 196 G HA3 0.437 4.397 3.960 -0.000 0.000 0.258 196 G C 1.128 176.115 174.900 0.145 0.000 1.202 196 G CA 0.197 45.383 45.100 0.142 0.000 0.851 196 G HN 0.971 nan 8.290 nan 0.000 0.556 197 G N 0.991 109.845 108.800 0.090 0.000 2.513 197 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 197 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 197 G C 1.716 176.633 174.900 0.028 0.000 1.160 197 G CA 1.154 46.282 45.100 0.047 0.000 0.767 197 G HN 0.793 nan 8.290 nan 0.000 0.571 198 R N -0.875 119.620 120.500 -0.008 0.000 2.307 198 R HA 0.218 4.558 4.340 -0.000 0.000 0.199 198 R C 1.077 177.172 176.300 -0.342 0.000 1.000 198 R CA 0.664 56.642 56.100 -0.203 0.000 1.023 198 R CB -0.327 29.772 30.300 -0.335 0.000 0.908 198 R HN 0.364 nan 8.270 nan 0.000 0.473 199 F N 1.225 121.149 119.950 -0.043 0.000 2.647 199 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 199 F C 1.346 177.139 175.800 -0.011 0.000 1.106 199 F CA -0.213 57.741 58.000 -0.076 0.000 1.313 199 F CB 1.086 39.964 39.000 -0.203 0.000 1.007 199 F HN 0.112 nan 8.300 nan 0.000 0.536 200 S N -1.843 113.915 115.700 0.096 0.000 2.540 200 S HA 0.025 4.495 4.470 -0.000 0.000 0.218 200 S C 1.789 176.351 174.600 -0.064 0.000 0.977 200 S CA 0.378 58.569 58.200 -0.015 0.000 0.918 200 S CB -0.266 62.909 63.200 -0.043 0.000 0.806 200 S HN 0.154 nan 8.310 nan 0.000 0.496 201 V N 1.904 121.784 119.914 -0.057 0.000 2.380 201 V HA -0.032 4.088 4.120 -0.000 0.000 0.251 201 V C 1.754 177.762 176.094 -0.143 0.000 1.063 201 V CA 1.898 64.074 62.300 -0.207 0.000 1.055 201 V CB -0.446 30.993 31.823 -0.640 0.000 0.657 201 V HN 0.708 nan 8.190 nan 0.000 0.455 202 L N 0.597 121.801 121.223 -0.031 0.000 2.591 202 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 202 L C 1.300 178.325 176.870 0.259 0.000 1.133 202 L CA 0.485 55.446 54.840 0.201 0.000 0.880 202 L CB -0.711 41.541 42.059 0.321 0.000 1.033 202 L HN 0.548 nan 8.230 nan 0.000 0.450 203 T N -3.937 110.535 114.554 -0.136 0.000 2.810 203 T HA 0.221 4.571 4.350 -0.000 0.000 0.277 203 T C -1.723 172.879 174.700 -0.163 0.000 0.973 203 T CA -1.625 60.189 62.100 -0.477 0.000 0.949 203 T CB 1.026 69.374 68.868 -0.868 0.000 1.075 203 T HN -0.232 nan 8.240 nan 0.000 0.537 204 P HA -0.062 nan 4.420 nan 0.000 0.222 204 P C 1.685 178.961 177.300 -0.039 0.000 1.142 204 P CA 0.382 63.461 63.100 -0.035 0.000 0.788 204 P CB -0.297 31.391 31.700 -0.019 0.000 0.767 205 V N -0.164 119.702 119.914 -0.081 0.000 2.252 205 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 205 V C 2.472 178.546 176.094 -0.033 0.000 1.056 205 V CA 2.692 64.961 62.300 -0.053 0.000 1.022 205 V CB -1.634 30.149 31.823 -0.067 0.000 0.641 205 V HN 0.213 nan 8.190 nan 0.000 0.445 206 G N -1.374 107.400 108.800 -0.043 0.000 2.595 206 G HA2 0.002 3.962 3.960 -0.000 0.000 0.213 206 G HA3 0.002 3.962 3.960 -0.000 0.000 0.213 206 G C 1.487 176.384 174.900 -0.006 0.000 1.141 206 G CA 0.139 45.219 45.100 -0.034 0.000 0.806 206 G HN 0.451 nan 8.290 nan 0.000 0.530 207 L N 0.496 121.725 121.223 0.011 0.000 2.141 207 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 207 L C 2.645 179.528 176.870 0.022 0.000 1.094 207 L CA 0.244 55.099 54.840 0.024 0.000 0.763 207 L CB -0.358 41.723 42.059 0.037 0.000 0.908 207 L HN 0.148 nan 8.230 nan 0.000 0.437 208 L N 0.238 121.478 121.223 0.028 0.000 1.988 208 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 208 L C 2.796 179.684 176.870 0.030 0.000 1.071 208 L CA 2.582 57.448 54.840 0.043 0.000 0.744 208 L CB -0.722 41.370 42.059 0.054 0.000 0.893 208 L HN 0.458 nan 8.230 nan 0.000 0.433 209 S N 0.033 115.740 115.700 0.011 0.000 2.402 209 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 209 S C 2.187 176.779 174.600 -0.013 0.000 1.021 209 S CA 0.948 59.147 58.200 -0.003 0.000 0.974 209 S CB -0.596 62.593 63.200 -0.019 0.000 0.800 209 S HN 0.521 nan 8.310 nan 0.000 0.484 210 A N 2.292 125.101 122.820 -0.019 0.000 1.877 210 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 210 A C 2.356 179.898 177.584 -0.070 0.000 1.186 210 A CA 1.775 53.782 52.037 -0.049 0.000 0.620 210 A CB -0.865 18.118 19.000 -0.028 0.000 0.822 210 A HN 0.639 nan 8.150 nan 0.000 0.443 211 M N -0.347 119.236 119.600 -0.027 0.000 2.117 211 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 211 M C 2.255 178.559 176.300 0.007 0.000 1.065 211 M CA 1.710 57.000 55.300 -0.017 0.000 1.114 211 M CB -0.284 32.336 32.600 0.033 0.000 1.361 211 M HN 0.420 nan 8.290 nan 0.000 0.408 212 A N 1.073 123.922 122.820 0.048 0.000 1.948 212 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 212 A C 1.771 179.452 177.584 0.161 0.000 1.177 212 A CA 2.094 54.199 52.037 0.113 0.000 0.636 212 A CB -0.947 18.100 19.000 0.079 0.000 0.815 212 A HN 0.838 nan 8.150 nan 0.000 0.449 213 E N -1.713 118.510 120.200 0.038 0.000 2.463 213 E HA 0.379 4.729 4.350 -0.000 0.000 0.193 213 E C 0.862 177.263 176.600 -0.331 0.000 1.041 213 E CA 0.411 56.831 56.400 0.034 0.000 0.879 213 E CB -0.322 29.336 29.700 -0.071 0.000 0.997 213 E HN 0.832 nan 8.360 nan 0.000 0.478 214 G N 1.562 110.011 108.800 -0.585 0.000 2.132 214 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 214 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 214 G C 0.143 174.668 174.900 -0.624 0.000 0.989 214 G CA 0.085 44.430 45.100 -1.258 0.000 0.676 214 G HN 0.319 nan 8.290 nan 0.000 0.522 215 I N 0.993 121.334 120.570 -0.382 0.000 2.588 215 I HA 0.173 4.343 4.170 -0.000 0.000 0.283 215 I C 0.467 176.497 176.117 -0.144 0.000 1.119 215 I CA -0.402 60.757 61.300 -0.236 0.000 1.419 215 I CB 0.741 38.633 38.000 -0.180 0.000 1.394 215 I HN 0.012 nan 8.210 nan 0.000 0.562 216 D N 6.887 127.235 120.400 -0.087 0.000 2.383 216 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 216 D C 1.098 177.399 176.300 0.001 0.000 1.263 216 D CA -0.125 53.860 54.000 -0.024 0.000 0.936 216 D CB 0.539 41.347 40.800 0.013 0.000 1.053 216 D HN 0.489 nan 8.370 nan 0.000 0.507 217 I N 0.102 120.667 120.570 -0.009 0.000 2.676 217 I HA -0.075 4.095 4.170 -0.000 0.000 0.259 217 I C 1.078 177.188 176.117 -0.011 0.000 1.194 217 I CA 0.396 61.689 61.300 -0.010 0.000 1.473 217 I CB 0.113 38.089 38.000 -0.040 0.000 1.096 217 I HN 0.024 nan 8.210 nan 0.000 0.443 218 D N 1.731 122.140 120.400 0.015 0.000 2.117 218 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 218 D C 2.008 178.384 176.300 0.128 0.000 0.987 218 D CA 1.571 55.605 54.000 0.057 0.000 0.829 218 D CB -0.129 40.710 40.800 0.066 0.000 0.961 218 D HN 0.594 nan 8.370 nan 0.000 0.460 219 E N 0.549 120.824 120.200 0.126 0.000 2.106 219 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 219 E C 2.451 179.134 176.600 0.138 0.000 0.984 219 E CA 0.218 56.718 56.400 0.167 0.000 0.806 219 E CB 0.009 29.806 29.700 0.161 0.000 0.750 219 E HN 0.212 nan 8.360 nan 0.000 0.458 220 L N 0.125 121.418 121.223 0.117 0.000 2.012 220 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 220 L C 2.564 179.560 176.870 0.209 0.000 1.073 220 L CA 1.596 56.517 54.840 0.134 0.000 0.748 220 L CB -0.604 41.559 42.059 0.174 0.000 0.891 220 L HN 0.316 nan 8.230 nan 0.000 0.431 221 H N -1.145 117.979 119.070 0.090 0.000 2.423 221 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 221 H C 2.194 177.566 175.328 0.074 0.000 1.075 221 H CA 0.929 57.041 56.048 0.107 0.000 1.342 221 H CB 0.360 30.199 29.762 0.128 0.000 1.395 221 H HN 0.395 nan 8.280 nan 0.000 0.530 222 E N 0.393 120.720 120.200 0.211 0.000 2.077 222 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 222 E C 2.434 179.078 176.600 0.073 0.000 0.989 222 E CA 0.856 57.374 56.400 0.196 0.000 0.800 222 E CB -0.082 29.790 29.700 0.287 0.000 0.746 222 E HN 0.487 nan 8.360 nan 0.000 0.452 223 G N 0.689 109.374 108.800 -0.192 0.000 2.402 223 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 223 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 223 G C 1.646 176.261 174.900 -0.476 0.000 1.162 223 G CA 0.896 45.518 45.100 -0.796 0.000 0.777 223 G HN 0.381 nan 8.290 nan 0.000 0.539 224 A N 0.846 123.503 122.820 -0.272 0.000 1.902 224 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 224 A C 2.195 179.632 177.584 -0.244 0.000 1.181 224 A CA 2.195 54.043 52.037 -0.316 0.000 0.623 224 A CB -0.430 18.502 19.000 -0.113 0.000 0.818 224 A HN 0.423 nan 8.150 nan 0.000 0.443 225 K N -0.413 119.962 120.400 -0.041 0.000 2.026 225 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 225 K C 1.356 177.982 176.600 0.044 0.000 1.048 225 K CA 1.835 58.170 56.287 0.080 0.000 0.929 225 K CB -0.212 32.342 32.500 0.089 0.000 0.713 225 K HN 0.352 nan 8.250 nan 0.000 0.439 226 D N 0.275 120.659 120.400 -0.026 0.000 2.144 226 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 226 D C 1.797 178.048 176.300 -0.080 0.000 0.984 226 D CA 1.373 55.373 54.000 -0.001 0.000 0.834 226 D CB -0.238 40.596 40.800 0.056 0.000 0.955 226 D HN 0.392 nan 8.370 nan 0.000 0.465 227 A N 0.324 122.939 122.820 -0.341 0.000 1.898 227 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 227 A C 1.957 179.331 177.584 -0.351 0.000 1.181 227 A CA 0.904 52.509 52.037 -0.721 0.000 0.620 227 A CB -0.885 17.268 19.000 -1.410 0.000 0.819 227 A HN 0.111 nan 8.150 nan 0.000 0.442 228 F N 0.381 120.266 119.950 -0.108 0.000 2.216 228 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 228 F C 2.337 178.216 175.800 0.132 0.000 1.085 228 F CA 1.277 59.325 58.000 0.079 0.000 1.326 228 F CB -0.603 38.472 39.000 0.127 0.000 1.027 228 F HN 0.353 nan 8.300 nan 0.000 0.497 229 E N 0.074 120.423 120.200 0.249 0.000 2.072 229 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 229 E C 2.106 178.820 176.600 0.190 0.000 0.985 229 E CA 1.027 57.541 56.400 0.190 0.000 0.801 229 E CB -0.098 29.681 29.700 0.132 0.000 0.750 229 E HN 0.325 nan 8.360 nan 0.000 0.452 230 K N 0.257 120.769 120.400 0.187 0.000 2.211 230 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 230 K C 2.014 178.760 176.600 0.243 0.000 1.050 230 K CA 0.754 57.168 56.287 0.212 0.000 0.945 230 K CB 0.065 32.730 32.500 0.275 0.000 0.732 230 K HN -0.049 nan 8.250 nan 0.000 0.451 231 S N 0.818 116.696 115.700 0.297 0.000 2.562 231 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 231 S C 1.466 176.287 174.600 0.369 0.000 0.975 231 S CA 0.564 58.961 58.200 0.329 0.000 0.918 231 S CB 0.079 63.451 63.200 0.287 0.000 0.772 231 S HN 0.257 nan 8.310 nan 0.000 0.531 232 M N 0.647 120.444 119.600 0.329 0.000 2.428 232 M HA 0.161 4.641 4.480 -0.000 0.000 0.239 232 M C -0.177 176.215 176.300 0.153 0.000 1.121 232 M CA 0.252 55.726 55.300 0.290 0.000 1.019 232 M CB 0.221 32.981 32.600 0.266 0.000 1.485 232 M HN -0.043 nan 8.290 nan 0.000 0.484 233 K N 1.347 121.822 120.400 0.126 0.000 2.379 233 K HA 0.042 4.362 4.320 -0.000 0.000 0.284 233 K C 0.482 177.095 176.600 0.020 0.000 1.044 233 K CA 0.066 56.393 56.287 0.068 0.000 0.974 233 K CB 0.777 33.318 32.500 0.068 0.000 0.962 233 K HN 0.213 nan 8.250 nan 0.000 0.474 234 E N 1.193 121.393 120.200 -0.001 0.000 2.371 234 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 234 E C 0.140 176.716 176.600 -0.041 0.000 1.012 234 E CA 0.146 56.523 56.400 -0.038 0.000 0.860 234 E CB 0.141 29.819 29.700 -0.037 0.000 0.811 234 E HN 0.361 nan 8.360 nan 0.000 0.502 235 N N 1.637 120.325 118.700 -0.021 0.000 2.400 235 N HA -0.009 4.731 4.740 -0.000 0.000 0.267 235 N C 0.683 176.173 175.510 -0.035 0.000 1.208 235 N CA 0.153 53.189 53.050 -0.024 0.000 0.951 235 N CB 0.195 38.677 38.487 -0.009 0.000 1.227 235 N HN 0.085 nan 8.380 nan 0.000 0.488 236 I N 2.633 123.169 120.570 -0.058 0.000 2.423 236 I HA -0.270 3.899 4.170 -0.000 0.000 0.254 236 I C 1.456 177.524 176.117 -0.082 0.000 1.151 236 I CA 0.895 62.147 61.300 -0.079 0.000 1.421 236 I CB 0.018 37.963 38.000 -0.092 0.000 1.079 236 I HN 0.548 nan 8.210 nan 0.000 0.431 237 L N 0.084 121.269 121.223 -0.063 0.000 2.610 237 L HA -0.059 4.281 4.340 -0.000 0.000 0.232 237 L C 1.591 178.452 176.870 -0.015 0.000 1.149 237 L CA 0.718 55.526 54.840 -0.053 0.000 0.872 237 L CB -0.287 41.744 42.059 -0.046 0.000 0.992 237 L HN 0.237 nan 8.230 nan 0.000 0.447 238 E N -0.795 119.401 120.200 -0.008 0.000 2.498 238 E HA 0.060 4.410 4.350 -0.000 0.000 0.203 238 E C 0.188 176.799 176.600 0.018 0.000 1.013 238 E CA -0.156 56.257 56.400 0.021 0.000 0.927 238 E CB 0.435 30.155 29.700 0.033 0.000 1.012 238 E HN 0.140 nan 8.360 nan 0.000 0.482 239 N N 1.219 119.906 118.700 -0.020 0.000 2.696 239 N HA 0.144 4.884 4.740 -0.000 0.000 0.246 239 N C -2.297 173.145 175.510 -0.113 0.000 1.057 239 N CA -2.267 50.778 53.050 -0.009 0.000 0.867 239 N CB 1.252 39.751 38.487 0.020 0.000 1.141 239 N HN -0.205 nan 8.380 nan 0.000 0.517 240 P HA -0.096 nan 4.420 nan 0.000 0.215 240 P C 0.974 178.028 177.300 -0.409 0.000 1.153 240 P CA 1.282 63.994 63.100 -0.647 0.000 0.853 240 P CB 0.349 30.995 31.700 -1.757 0.000 0.788 241 A N 0.037 122.744 122.820 -0.189 0.000 1.877 241 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 241 A C 2.354 180.057 177.584 0.198 0.000 1.186 241 A CA 2.161 54.184 52.037 -0.023 0.000 0.620 241 A CB -1.638 17.373 19.000 0.019 0.000 0.822 241 A HN 0.191 nan 8.150 nan 0.000 0.443 242 A N -1.113 121.872 122.820 0.274 0.000 1.933 242 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 242 A C 2.179 179.766 177.584 0.004 0.000 1.175 242 A CA 2.262 54.376 52.037 0.128 0.000 0.628 242 A CB -0.470 18.469 19.000 -0.100 0.000 0.814 242 A HN 0.556 nan 8.150 nan 0.000 0.444 243 M N -0.367 119.155 119.600 -0.130 0.000 2.229 243 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 243 M C 1.699 177.909 176.300 -0.151 0.000 1.063 243 M CA 1.363 56.476 55.300 -0.312 0.000 1.114 243 M CB -0.512 31.594 32.600 -0.823 0.000 1.387 243 M HN 0.393 nan 8.290 nan 0.000 0.420 244 I N -0.438 120.153 120.570 0.035 0.000 2.252 244 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 244 I C 2.345 178.682 176.117 0.367 0.000 1.102 244 I CA 1.152 62.606 61.300 0.257 0.000 1.385 244 I CB -0.604 37.440 38.000 0.073 0.000 1.064 244 I HN 0.362 nan 8.210 nan 0.000 0.414 245 A N 0.606 123.607 122.820 0.302 0.000 1.872 245 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 245 A C 2.319 180.084 177.584 0.301 0.000 1.187 245 A CA 1.242 53.489 52.037 0.349 0.000 0.614 245 A CB -0.845 18.352 19.000 0.330 0.000 0.826 245 A HN 0.417 nan 8.150 nan 0.000 0.442 246 L N 0.234 121.568 121.223 0.186 0.000 1.971 246 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 246 L C 2.894 179.879 176.870 0.191 0.000 1.072 246 L CA 2.883 57.813 54.840 0.150 0.000 0.758 246 L CB -0.626 41.463 42.059 0.050 0.000 0.889 246 L HN 0.594 nan 8.230 nan 0.000 0.433 247 T N -4.308 110.345 114.554 0.165 0.000 2.821 247 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 247 T C 1.644 176.463 174.700 0.197 0.000 1.046 247 T CA 1.575 63.739 62.100 0.107 0.000 1.139 247 T CB -0.752 68.166 68.868 0.083 0.000 0.871 247 T HN 0.497 nan 8.240 nan 0.000 0.454 248 H N -0.776 118.481 119.070 0.312 0.000 2.470 248 H HA 0.182 4.738 4.556 -0.000 0.000 0.289 248 H C 1.786 177.326 175.328 0.354 0.000 1.033 248 H CA 1.120 57.402 56.048 0.391 0.000 1.331 248 H CB -0.329 29.761 29.762 0.546 0.000 1.414 248 H HN 0.462 nan 8.280 nan 0.000 0.545 249 Y N 0.776 121.233 120.300 0.263 0.000 2.220 249 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 249 Y C 1.906 177.850 175.900 0.073 0.000 1.129 249 Y CA 1.112 59.299 58.100 0.146 0.000 1.161 249 Y CB -0.471 38.054 38.460 0.107 0.000 0.997 249 Y HN 0.092 nan 8.280 nan 0.000 0.522 250 L N -1.333 119.885 121.223 -0.009 0.000 1.989 250 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 250 L C 2.206 178.942 176.870 -0.224 0.000 1.071 250 L CA 1.672 56.384 54.840 -0.214 0.000 0.749 250 L CB -0.889 41.026 42.059 -0.241 0.000 0.890 250 L HN 0.186 nan 8.230 nan 0.000 0.431 251 Y N -0.724 119.526 120.300 -0.084 0.000 2.242 251 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 251 Y C 2.257 178.120 175.900 -0.061 0.000 1.137 251 Y CA 0.984 59.030 58.100 -0.090 0.000 1.181 251 Y CB -0.410 37.974 38.460 -0.127 0.000 0.989 251 Y HN 0.063 nan 8.280 nan 0.000 0.527 252 L N 0.626 121.926 121.223 0.128 0.000 2.042 252 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 252 L C 1.698 178.558 176.870 -0.016 0.000 1.076 252 L CA 1.858 56.743 54.840 0.075 0.000 0.749 252 L CB -0.879 41.237 42.059 0.095 0.000 0.893 252 L HN 0.163 nan 8.230 nan 0.000 0.432 253 N N 0.007 118.634 118.700 -0.122 0.000 2.459 253 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 253 N C 0.862 176.322 175.510 -0.083 0.000 1.046 253 N CA 0.820 53.778 53.050 -0.154 0.000 0.904 253 N CB -0.091 38.220 38.487 -0.293 0.000 0.964 253 N HN 0.478 nan 8.380 nan 0.000 0.444 254 K N -0.053 120.322 120.400 -0.043 0.000 2.570 254 K HA 0.254 4.574 4.320 -0.000 0.000 0.210 254 K C 0.622 177.249 176.600 0.045 0.000 1.048 254 K CA 0.027 56.315 56.287 0.001 0.000 1.167 254 K CB 0.419 32.920 32.500 0.002 0.000 0.892 254 K HN 0.073 nan 8.250 nan 0.000 0.480 255 G N 1.583 110.401 108.800 0.031 0.000 2.159 255 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 255 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 255 G C -0.187 174.734 174.900 0.035 0.000 0.977 255 G CA -0.150 44.968 45.100 0.030 0.000 0.652 255 G HN 0.111 nan 8.290 nan 0.000 0.531 256 K N 1.658 122.092 120.400 0.057 0.000 2.127 256 K HA 0.444 4.764 4.320 -0.000 0.000 0.261 256 K C 1.456 178.088 176.600 0.052 0.000 1.129 256 K CA 0.346 56.646 56.287 0.022 0.000 0.993 256 K CB 0.671 33.159 32.500 -0.021 0.000 1.410 256 K HN 0.499 nan 8.250 nan 0.000 0.380 257 S N 1.053 116.777 115.700 0.039 0.000 2.593 257 S HA 0.182 4.652 4.470 -0.000 0.000 0.217 257 S C 0.730 175.374 174.600 0.074 0.000 0.966 257 S CA -0.138 58.096 58.200 0.057 0.000 0.914 257 S CB -0.178 63.044 63.200 0.036 0.000 0.776 257 S HN 0.419 nan 8.310 nan 0.000 0.523 258 I N 1.235 121.838 120.570 0.055 0.000 2.466 258 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 258 I C -0.521 175.628 176.117 0.053 0.000 1.026 258 I CA -0.549 60.781 61.300 0.049 0.000 1.078 258 I CB 2.269 40.264 38.000 -0.009 0.000 1.249 258 I HN 0.046 nan 8.210 nan 0.000 0.429 259 S N 5.679 121.448 115.700 0.117 0.000 2.429 259 S HA 0.538 5.008 4.470 -0.000 0.000 0.302 259 S C -0.624 173.969 174.600 -0.012 0.000 1.115 259 S CA -0.498 57.757 58.200 0.092 0.000 1.095 259 S CB 0.744 64.028 63.200 0.140 0.000 0.987 259 S HN 0.321 nan 8.310 nan 0.000 0.474 260 V N 7.325 127.156 119.914 -0.138 0.000 2.383 260 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 260 V C 0.176 176.142 176.094 -0.213 0.000 1.036 260 V CA -0.465 61.710 62.300 -0.209 0.000 0.889 260 V CB 1.173 32.721 31.823 -0.458 0.000 0.985 260 V HN 0.951 nan 8.190 nan 0.000 0.459 261 M N 6.931 126.433 119.600 -0.163 0.000 2.066 261 M HA 0.561 5.041 4.480 -0.000 0.000 0.340 261 M C -0.781 175.441 176.300 -0.131 0.000 1.053 261 M CA -0.354 54.807 55.300 -0.232 0.000 0.983 261 M CB 0.916 33.278 32.600 -0.397 0.000 1.520 261 M HN 0.729 nan 8.290 nan 0.000 0.428 262 M N 5.313 124.847 119.600 -0.109 0.000 2.043 262 M HA 0.592 5.072 4.480 -0.000 0.000 0.322 262 M C -1.235 175.141 176.300 0.126 0.000 0.962 262 M CA -0.308 55.003 55.300 0.019 0.000 0.927 262 M CB 1.091 33.749 32.600 0.096 0.000 1.466 262 M HN 0.777 nan 8.290 nan 0.000 0.412 263 A N 4.082 126.910 122.820 0.014 0.000 2.289 263 A HA 0.415 4.735 4.320 -0.000 0.000 0.298 263 A C -1.251 176.325 177.584 -0.013 0.000 1.208 263 A CA -0.341 51.699 52.037 0.006 0.000 0.845 263 A CB 0.131 19.059 19.000 -0.120 0.000 1.125 263 A HN 0.840 nan 8.150 nan 0.000 0.517 264 Y N 2.158 122.461 120.300 0.006 0.000 2.903 264 Y HA 0.408 4.958 4.550 -0.000 0.000 0.387 264 Y C 1.008 176.941 175.900 0.056 0.000 1.189 264 Y CA 0.710 58.834 58.100 0.040 0.000 1.856 264 Y CB 0.139 38.633 38.460 0.056 0.000 1.917 264 Y HN 0.639 nan 8.280 nan 0.000 0.448 265 S N -0.131 115.590 115.700 0.036 0.000 2.586 265 S HA 0.177 4.647 4.470 -0.000 0.000 0.296 265 S C 0.032 174.631 174.600 -0.002 0.000 1.120 265 S CA -0.843 57.398 58.200 0.068 0.000 0.927 265 S CB 0.182 63.391 63.200 0.015 0.000 1.114 265 S HN 0.445 nan 8.310 nan 0.000 0.453 266 N N 2.920 121.635 118.700 0.026 0.000 2.364 266 N HA 0.046 4.786 4.740 -0.000 0.000 0.183 266 N C 1.704 177.272 175.510 0.097 0.000 1.022 266 N CA 0.923 53.995 53.050 0.038 0.000 0.883 266 N CB -0.063 38.454 38.487 0.049 0.000 0.965 266 N HN 0.546 nan 8.380 nan 0.000 0.438 267 R N -0.283 120.261 120.500 0.072 0.000 2.189 267 R HA 0.143 4.483 4.340 -0.000 0.000 0.218 267 R C 1.242 177.561 176.300 0.031 0.000 1.074 267 R CA 0.745 56.897 56.100 0.087 0.000 0.991 267 R CB -0.015 30.287 30.300 0.004 0.000 0.883 267 R HN 0.311 nan 8.270 nan 0.000 0.457 268 M N 0.546 120.095 119.600 -0.086 0.000 2.561 268 M HA 0.051 4.531 4.480 -0.000 0.000 0.238 268 M C 1.706 177.914 176.300 -0.153 0.000 1.131 268 M CA 0.451 55.628 55.300 -0.205 0.000 1.046 268 M CB 0.090 32.479 32.600 -0.352 0.000 1.532 268 M HN 0.157 nan 8.290 nan 0.000 0.497 269 I N -2.588 117.922 120.570 -0.100 0.000 2.361 269 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 269 I C 1.737 177.711 176.117 -0.238 0.000 1.133 269 I CA 1.801 62.994 61.300 -0.178 0.000 1.413 269 I CB -0.598 37.271 38.000 -0.220 0.000 1.073 269 I HN 0.082 nan 8.210 nan 0.000 0.424 270 Y N 0.748 120.953 120.300 -0.160 0.000 2.519 270 Y HA 0.226 4.776 4.550 -0.000 0.000 0.287 270 Y C 2.178 178.116 175.900 0.063 0.000 1.128 270 Y CA 0.659 58.699 58.100 -0.100 0.000 1.282 270 Y CB -0.126 38.209 38.460 -0.209 0.000 1.027 270 Y HN 0.136 nan 8.280 nan 0.000 0.551 271 L N -1.409 119.887 121.223 0.121 0.000 2.046 271 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 271 L C 2.132 179.182 176.870 0.300 0.000 1.077 271 L CA 0.963 55.877 54.840 0.123 0.000 0.747 271 L CB -0.784 41.029 42.059 -0.408 0.000 0.896 271 L HN 0.058 nan 8.230 nan 0.000 0.432 272 V N -0.584 119.390 119.914 0.100 0.000 2.358 272 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 272 V C 2.084 178.301 176.094 0.205 0.000 1.047 272 V CA 1.786 64.164 62.300 0.130 0.000 1.035 272 V CB -0.499 31.315 31.823 -0.015 0.000 0.658 272 V HN 0.390 nan 8.190 nan 0.000 0.452 273 D N -1.177 119.297 120.400 0.124 0.000 2.144 273 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 273 D C 1.698 178.142 176.300 0.239 0.000 0.984 273 D CA 1.237 55.311 54.000 0.123 0.000 0.834 273 D CB -0.238 40.593 40.800 0.053 0.000 0.955 273 D HN 0.660 nan 8.370 nan 0.000 0.465 274 W N 0.409 121.817 121.300 0.180 0.000 2.355 274 W HA -0.294 4.366 4.660 -0.000 0.000 0.309 274 W C 2.234 178.851 176.519 0.162 0.000 1.206 274 W CA 1.472 58.927 57.345 0.183 0.000 1.284 274 W CB -0.779 28.864 29.460 0.304 0.000 1.145 274 W HN 0.042 nan 8.180 nan 0.000 0.502 275 Y N 1.513 121.937 120.300 0.206 0.000 2.128 275 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 275 Y C 2.643 178.447 175.900 -0.160 0.000 1.154 275 Y CA 2.772 60.793 58.100 -0.131 0.000 1.149 275 Y CB -0.902 37.551 38.460 -0.011 0.000 0.976 275 Y HN -0.110 nan 8.280 nan 0.000 0.505 276 R N -0.022 120.416 120.500 -0.105 0.000 2.112 276 R HA -0.313 4.027 4.340 -0.000 0.000 0.242 276 R C 2.512 178.683 176.300 -0.215 0.000 1.137 276 R CA 2.323 58.324 56.100 -0.166 0.000 0.944 276 R CB -0.546 29.741 30.300 -0.021 0.000 0.857 276 R HN 0.589 nan 8.270 nan 0.000 0.435 277 Q N 0.466 120.144 119.800 -0.204 0.000 2.124 277 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 277 Q C 2.059 177.865 176.000 -0.323 0.000 0.977 277 Q CA 1.331 57.004 55.803 -0.217 0.000 0.850 277 Q CB -0.067 28.558 28.738 -0.189 0.000 0.901 277 Q HN 0.261 nan 8.270 nan 0.000 0.429 278 L N -0.161 120.753 121.223 -0.516 0.000 2.005 278 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 278 L C 2.053 178.733 176.870 -0.317 0.000 1.072 278 L CA 1.871 56.353 54.840 -0.596 0.000 0.744 278 L CB -0.831 40.687 42.059 -0.902 0.000 0.895 278 L HN 0.457 nan 8.230 nan 0.000 0.433 279 W N -0.275 120.664 121.300 -0.602 0.000 2.409 279 W HA -0.149 4.511 4.660 -0.000 0.000 0.299 279 W C 2.282 178.633 176.519 -0.280 0.000 1.203 279 W CA 1.345 58.416 57.345 -0.456 0.000 1.298 279 W CB -0.007 29.026 29.460 -0.712 0.000 1.127 279 W HN 0.380 nan 8.180 nan 0.000 0.528 280 A N 0.443 123.220 122.820 -0.072 0.000 1.855 280 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 280 A C 1.782 179.307 177.584 -0.097 0.000 1.191 280 A CA 1.675 53.669 52.037 -0.072 0.000 0.613 280 A CB -0.942 18.025 19.000 -0.055 0.000 0.829 280 A HN 0.320 nan 8.150 nan 0.000 0.442 281 E N -0.224 119.910 120.200 -0.110 0.000 2.208 281 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 281 E C 2.202 178.760 176.600 -0.070 0.000 0.988 281 E CA 1.025 57.377 56.400 -0.079 0.000 0.828 281 E CB -0.034 29.620 29.700 -0.077 0.000 0.763 281 E HN 0.566 nan 8.360 nan 0.000 0.478 282 S N 0.746 116.382 115.700 -0.107 0.000 2.362 282 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 282 S C 1.862 176.371 174.600 -0.151 0.000 1.032 282 S CA 0.654 58.803 58.200 -0.085 0.000 0.973 282 S CB 0.109 63.259 63.200 -0.082 0.000 0.849 282 S HN 0.167 nan 8.310 nan 0.000 0.465 283 L N 0.726 121.809 121.223 -0.233 0.000 2.640 283 L HA 0.315 4.655 4.340 -0.000 0.000 0.230 283 L C 1.129 177.898 176.870 -0.168 0.000 1.123 283 L CA -0.189 54.491 54.840 -0.267 0.000 0.900 283 L CB -0.126 41.639 42.059 -0.490 0.000 1.146 283 L HN 0.211 nan 8.230 nan 0.000 0.484 284 G N 1.601 110.330 108.800 -0.118 0.000 2.977 284 G HA2 0.304 4.264 3.960 -0.000 0.000 0.306 284 G HA3 0.304 4.264 3.960 -0.000 0.000 0.306 284 G C -0.115 174.758 174.900 -0.045 0.000 0.885 284 G CA -0.164 44.900 45.100 -0.061 0.000 1.649 284 G HN -0.112 nan 8.290 nan 0.000 0.514 285 K N 1.412 121.778 120.400 -0.056 0.000 2.378 285 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 285 K C 0.673 177.180 176.600 -0.156 0.000 0.931 285 K CA -0.936 55.305 56.287 -0.076 0.000 0.794 285 K CB 2.812 35.269 32.500 -0.072 0.000 1.181 285 K HN 0.431 nan 8.250 nan 0.000 0.425 286 R N 1.341 121.686 120.500 -0.259 0.000 2.057 286 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 286 R C -0.130 175.686 176.300 -0.807 0.000 1.136 286 R CA 1.528 57.212 56.100 -0.693 0.000 0.952 286 R CB 0.143 29.964 30.300 -0.798 0.000 0.848 286 R HN 0.437 nan 8.270 nan 0.000 0.430 287 Y N 1.162 121.308 120.300 -0.258 0.000 2.420 287 Y HA 0.207 4.757 4.550 -0.000 0.000 0.334 287 Y C 0.194 176.008 175.900 -0.143 0.000 1.094 287 Y CA -1.541 56.439 58.100 -0.201 0.000 1.126 287 Y CB 0.998 39.373 38.460 -0.142 0.000 1.217 287 Y HN 0.261 nan 8.280 nan 0.000 0.462 288 N N 0.810 119.538 118.700 0.047 0.000 2.418 288 N HA 0.142 4.882 4.740 -0.000 0.000 0.283 288 N C 0.405 175.912 175.510 -0.006 0.000 1.267 288 N CA -0.429 52.618 53.050 -0.005 0.000 0.975 288 N CB 0.284 38.754 38.487 -0.028 0.000 1.167 288 N HN 0.702 nan 8.380 nan 0.000 0.581 289 L N -1.034 120.166 121.223 -0.038 0.000 2.265 289 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 289 L C 1.744 178.588 176.870 -0.043 0.000 1.117 289 L CA 1.204 56.017 54.840 -0.044 0.000 0.782 289 L CB -0.351 41.670 42.059 -0.063 0.000 0.914 289 L HN 0.550 nan 8.230 nan 0.000 0.441 290 K N -0.250 120.126 120.400 -0.040 0.000 2.459 290 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 290 K C 1.281 177.853 176.600 -0.046 0.000 1.030 290 K CA 0.583 56.847 56.287 -0.039 0.000 1.026 290 K CB 0.291 32.772 32.500 -0.032 0.000 0.809 290 K HN 0.355 nan 8.250 nan 0.000 0.504 291 G N 1.873 110.645 108.800 -0.045 0.000 2.157 291 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.239 291 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.239 291 G C -0.487 174.418 174.900 0.008 0.000 0.982 291 G CA -0.202 44.838 45.100 -0.100 0.000 0.650 291 G HN 0.379 nan 8.290 nan 0.000 0.527 292 E N 0.909 121.140 120.200 0.051 0.000 2.338 292 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 292 E C 0.131 176.794 176.600 0.105 0.000 1.029 292 E CA -0.374 56.068 56.400 0.070 0.000 0.872 292 E CB 0.913 30.625 29.700 0.019 0.000 1.015 292 E HN 0.452 nan 8.360 nan 0.000 0.417 293 E N 1.762 121.993 120.200 0.052 0.000 2.328 293 E HA -0.004 4.345 4.350 -0.000 0.000 0.265 293 E C 0.488 176.943 176.600 -0.242 0.000 1.057 293 E CA -0.036 56.214 56.400 -0.251 0.000 0.916 293 E CB 0.725 30.269 29.700 -0.259 0.000 0.993 293 E HN 0.423 nan 8.360 nan 0.000 0.446 294 V N 0.683 120.383 119.914 -0.357 0.000 3.562 294 V HA 0.101 4.221 4.120 -0.000 0.000 0.270 294 V C 0.432 176.478 176.094 -0.079 0.000 1.418 294 V CA -0.376 61.833 62.300 -0.151 0.000 1.033 294 V CB -0.523 31.249 31.823 -0.085 0.000 0.820 294 V HN 0.703 nan 8.190 nan 0.000 0.441 295 F N 1.666 121.552 119.950 -0.105 0.000 2.783 295 F HA -0.196 4.331 4.527 -0.000 0.000 0.222 295 F C 0.910 176.671 175.800 -0.064 0.000 1.028 295 F CA 1.372 59.313 58.000 -0.098 0.000 0.862 295 F CB -2.377 36.570 39.000 -0.088 0.000 0.744 295 F HN 0.381 nan 8.300 nan 0.000 0.850 296 T N -0.182 114.388 114.554 0.026 0.000 2.849 296 T HA 0.730 5.080 4.350 -0.000 0.000 0.284 296 T C 0.429 175.132 174.700 0.006 0.000 1.004 296 T CA 0.441 62.550 62.100 0.015 0.000 1.021 296 T CB 1.337 70.194 68.868 -0.019 0.000 1.013 296 T HN 1.204 nan 8.240 nan 0.000 0.527 297 G N 1.391 110.189 108.800 -0.003 0.000 2.352 297 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 297 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 297 G C -1.780 173.135 174.900 0.025 0.000 1.593 297 G CA -0.745 44.344 45.100 -0.019 0.000 0.963 297 G HN 0.787 nan 8.290 nan 0.000 0.685 298 Q N 0.349 120.177 119.800 0.046 0.000 2.290 298 Q HA 0.567 4.907 4.340 -0.000 0.000 0.269 298 Q C -0.478 175.650 176.000 0.213 0.000 1.016 298 Q CA -0.572 55.334 55.803 0.172 0.000 0.754 298 Q CB 1.446 30.387 28.738 0.339 0.000 1.247 298 Q HN 0.563 nan 8.270 nan 0.000 0.451 299 T N 6.625 121.264 114.554 0.142 0.000 2.769 299 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 299 T C -2.389 172.391 174.700 0.133 0.000 0.931 299 T CA -0.652 61.513 62.100 0.109 0.000 1.139 299 T CB 0.403 69.308 68.868 0.061 0.000 0.881 299 T HN 0.409 nan 8.240 nan 0.000 0.532 300 P HA 0.393 nan 4.420 nan 0.000 0.286 300 P C -0.914 176.424 177.300 0.065 0.000 1.269 300 P CA -0.454 62.700 63.100 0.091 0.000 0.787 300 P CB 1.021 32.702 31.700 -0.031 0.000 0.920 301 V N 4.391 124.342 119.914 0.062 0.000 2.495 301 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 301 V C 0.424 176.545 176.094 0.045 0.000 1.031 301 V CA -0.743 61.584 62.300 0.046 0.000 0.871 301 V CB 1.923 33.768 31.823 0.037 0.000 0.988 301 V HN 0.499 nan 8.190 nan 0.000 0.432 302 K N 3.800 124.222 120.400 0.038 0.000 2.227 302 K HA 0.774 5.094 4.320 -0.000 0.000 0.280 302 K C -0.476 176.137 176.600 0.021 0.000 1.041 302 K CA -0.173 56.122 56.287 0.013 0.000 0.905 302 K CB 1.203 33.691 32.500 -0.020 0.000 1.068 302 K HN 0.844 nan 8.250 nan 0.000 0.470 303 A N 3.910 126.738 122.820 0.014 0.000 2.469 303 A HA 0.665 4.984 4.320 -0.000 0.000 0.299 303 A C -1.926 175.633 177.584 -0.043 0.000 1.098 303 A CA -0.861 51.191 52.037 0.026 0.000 0.737 303 A CB 1.456 20.545 19.000 0.149 0.000 1.312 303 A HN 0.638 nan 8.150 nan 0.000 0.414 304 L N 1.144 122.317 121.223 -0.083 0.000 2.376 304 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 304 L C 0.279 176.975 176.870 -0.291 0.000 0.987 304 L CA 0.088 54.830 54.840 -0.163 0.000 0.828 304 L CB 1.621 43.604 42.059 -0.127 0.000 1.249 304 L HN 0.901 nan 8.230 nan 0.000 0.409 305 G N 2.671 111.091 108.800 -0.633 0.000 2.389 305 G HA2 0.533 4.493 3.960 -0.000 0.000 0.317 305 G HA3 0.533 4.493 3.960 -0.000 0.000 0.317 305 G C 0.364 174.830 174.900 -0.724 0.000 1.137 305 G CA -0.103 44.247 45.100 -1.250 0.000 0.870 305 G HN 0.986 nan 8.290 nan 0.000 0.496 306 A N 1.186 123.814 122.820 -0.320 0.000 2.208 306 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 306 A C 2.286 179.874 177.584 0.005 0.000 1.161 306 A CA 1.536 53.511 52.037 -0.102 0.000 0.782 306 A CB -0.514 18.569 19.000 0.139 0.000 0.816 306 A HN 0.608 nan 8.150 nan 0.000 0.477 307 T N 0.879 115.401 114.554 -0.054 0.000 2.620 307 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 307 T C 1.197 175.931 174.700 0.056 0.000 1.044 307 T CA 1.967 64.065 62.100 -0.002 0.000 1.161 307 T CB -0.362 68.469 68.868 -0.062 0.000 0.862 307 T HN 0.463 nan 8.240 nan 0.000 0.438 308 D N 0.739 121.125 120.400 -0.024 0.000 2.349 308 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 308 D C 2.115 178.377 176.300 -0.063 0.000 1.029 308 D CA 0.222 54.196 54.000 -0.043 0.000 0.879 308 D CB -0.163 40.598 40.800 -0.065 0.000 0.906 308 D HN 0.533 nan 8.370 nan 0.000 0.528 309 Q N -0.292 119.498 119.800 -0.017 0.000 2.234 309 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 309 Q C 0.851 176.696 176.000 -0.259 0.000 0.980 309 Q CA 0.898 56.631 55.803 -0.117 0.000 0.869 309 Q CB 0.030 28.695 28.738 -0.122 0.000 0.912 309 Q HN 0.565 nan 8.270 nan 0.000 0.436 310 H N -1.643 117.393 119.070 -0.057 0.000 2.505 310 H HA 0.263 4.819 4.556 -0.000 0.000 0.289 310 H C 0.948 176.233 175.328 -0.071 0.000 1.052 310 H CA 0.141 56.157 56.048 -0.053 0.000 1.156 310 H CB 0.896 30.636 29.762 -0.038 0.000 1.507 310 H HN 0.071 nan 8.280 nan 0.000 0.548 311 S N -0.325 115.357 115.700 -0.030 0.000 3.448 311 S HA 0.004 4.474 4.470 -0.000 0.000 0.254 311 S C 1.314 175.814 174.600 -0.166 0.000 1.102 311 S CA -0.086 58.071 58.200 -0.072 0.000 0.797 311 S CB 0.614 63.777 63.200 -0.062 0.000 0.891 311 S HN 0.140 nan 8.310 nan 0.000 0.474 312 Q N 0.232 119.853 119.800 -0.300 0.000 2.316 312 Q HA 0.367 4.707 4.340 -0.000 0.000 0.235 312 Q C 1.417 176.958 176.000 -0.765 0.000 0.863 312 Q CA 0.084 55.525 55.803 -0.603 0.000 0.939 312 Q CB 0.009 28.185 28.738 -0.936 0.000 1.108 312 Q HN 0.447 nan 8.270 nan 0.000 0.522 313 I N 1.840 122.139 120.570 -0.451 0.000 2.361 313 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 313 I C 2.470 178.516 176.117 -0.117 0.000 1.133 313 I CA 1.318 62.478 61.300 -0.234 0.000 1.413 313 I CB -0.289 37.651 38.000 -0.099 0.000 1.073 313 I HN 0.148 nan 8.210 nan 0.000 0.424 314 Q N 0.546 120.270 119.800 -0.126 0.000 2.030 314 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 314 Q C 2.193 178.173 176.000 -0.034 0.000 0.986 314 Q CA 2.148 57.912 55.803 -0.065 0.000 0.843 314 Q CB -0.796 27.904 28.738 -0.064 0.000 0.904 314 Q HN 0.439 nan 8.270 nan 0.000 0.420 315 L N -0.537 120.647 121.223 -0.065 0.000 2.046 315 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 315 L C 1.943 178.907 176.870 0.156 0.000 1.077 315 L CA 1.770 56.622 54.840 0.020 0.000 0.747 315 L CB -0.839 41.224 42.059 0.007 0.000 0.896 315 L HN 0.316 nan 8.230 nan 0.000 0.432 316 Y N -0.153 120.144 120.300 -0.005 0.000 2.352 316 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 316 Y C 2.538 178.436 175.900 -0.002 0.000 1.136 316 Y CA 0.859 58.955 58.100 -0.007 0.000 1.227 316 Y CB -1.045 37.415 38.460 -0.001 0.000 0.991 316 Y HN 0.423 nan 8.280 nan 0.000 0.545 317 N N -0.515 118.277 118.700 0.154 0.000 2.409 317 N HA -0.050 4.690 4.740 -0.000 0.000 0.174 317 N C 1.036 176.579 175.510 0.055 0.000 1.037 317 N CA 0.632 53.736 53.050 0.089 0.000 0.898 317 N CB 0.265 38.790 38.487 0.064 0.000 1.010 317 N HN 0.481 nan 8.380 nan 0.000 0.445 318 E N -0.241 119.988 120.200 0.049 0.000 2.572 318 E HA 0.162 4.512 4.350 -0.000 0.000 0.220 318 E C 0.787 177.405 176.600 0.030 0.000 0.945 318 E CA -0.278 56.140 56.400 0.030 0.000 1.070 318 E CB 1.266 30.976 29.700 0.017 0.000 1.090 318 E HN 0.116 nan 8.360 nan 0.000 0.506 319 G N 2.028 110.855 108.800 0.044 0.000 2.641 319 G HA2 0.341 4.301 3.960 -0.000 0.000 0.239 319 G HA3 0.341 4.301 3.960 -0.000 0.000 0.239 319 G C -2.479 172.440 174.900 0.032 0.000 1.402 319 G CA -0.855 44.268 45.100 0.038 0.000 1.046 319 G HN -0.129 nan 8.290 nan 0.000 0.565 320 P HA 0.095 nan 4.420 nan 0.000 0.266 320 P C -0.375 176.930 177.300 0.009 0.000 1.195 320 P CA -0.272 62.838 63.100 0.017 0.000 0.768 320 P CB 0.490 32.199 31.700 0.015 0.000 0.838 321 N N 2.699 121.399 118.700 -0.000 0.000 3.303 321 N HA -0.010 4.730 4.740 -0.000 0.000 0.304 321 N C -0.317 175.173 175.510 -0.033 0.000 1.302 321 N CA -0.022 53.017 53.050 -0.018 0.000 1.213 321 N CB -0.517 37.963 38.487 -0.012 0.000 1.481 321 N HN 0.305 nan 8.380 nan 0.000 0.546 322 D N -0.849 119.527 120.400 -0.039 0.000 2.501 322 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 322 D C -0.407 175.849 176.300 -0.072 0.000 1.202 322 D CA -0.043 53.935 54.000 -0.038 0.000 0.829 322 D CB 0.110 40.903 40.800 -0.011 0.000 1.023 322 D HN 0.138 nan 8.370 nan 0.000 0.499 323 K N 0.105 120.425 120.400 -0.133 0.000 2.324 323 K HA 0.577 4.897 4.320 -0.000 0.000 0.253 323 K C -1.094 175.343 176.600 -0.273 0.000 0.932 323 K CA -0.969 55.203 56.287 -0.192 0.000 0.799 323 K CB 3.254 35.589 32.500 -0.275 0.000 1.154 323 K HN -0.180 nan 8.250 nan 0.000 0.425 324 V N 4.276 124.031 119.914 -0.265 0.000 2.394 324 V HA 0.405 4.525 4.120 -0.000 0.000 0.282 324 V C -0.208 175.733 176.094 -0.256 0.000 1.031 324 V CA -0.765 61.328 62.300 -0.345 0.000 0.881 324 V CB 1.038 32.594 31.823 -0.444 0.000 0.982 324 V HN 0.622 nan 8.190 nan 0.000 0.451 325 I N 3.789 124.176 120.570 -0.306 0.000 2.330 325 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 325 I C 0.209 176.090 176.117 -0.394 0.000 1.001 325 I CA 0.010 61.064 61.300 -0.410 0.000 1.193 325 I CB 1.674 39.350 38.000 -0.540 0.000 1.345 325 I HN 0.536 nan 8.210 nan 0.000 0.461 326 T N 6.431 120.789 114.554 -0.327 0.000 2.749 326 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 326 T C -0.310 174.209 174.700 -0.301 0.000 0.970 326 T CA -0.286 61.687 62.100 -0.212 0.000 0.980 326 T CB 0.208 69.013 68.868 -0.105 0.000 0.924 326 T HN 0.062 nan 8.240 nan 0.000 0.456 327 F N 2.796 122.755 119.950 0.015 0.000 2.396 327 F HA 0.441 4.968 4.527 -0.000 0.000 0.343 327 F C 0.420 176.238 175.800 0.029 0.000 1.104 327 F CA -1.171 56.854 58.000 0.041 0.000 1.161 327 F CB 0.626 39.631 39.000 0.007 0.000 1.146 327 F HN 0.242 nan 8.300 nan 0.000 0.522 328 L N 4.436 125.797 121.223 0.229 0.000 2.287 328 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 328 L C -0.114 176.820 176.870 0.106 0.000 1.022 328 L CA -0.652 54.258 54.840 0.117 0.000 0.814 328 L CB 1.496 43.515 42.059 -0.067 0.000 1.217 328 L HN 0.590 nan 8.230 nan 0.000 0.420 329 R N 3.216 123.760 120.500 0.073 0.000 2.393 329 R HA 0.648 4.988 4.340 -0.000 0.000 0.315 329 R C -1.509 174.783 176.300 -0.014 0.000 0.952 329 R CA -0.538 55.576 56.100 0.023 0.000 0.842 329 R CB 1.817 32.097 30.300 -0.033 0.000 1.163 329 R HN 0.448 nan 8.270 nan 0.000 0.450 330 V N 4.367 124.225 119.914 -0.094 0.000 2.398 330 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 330 V C 0.620 176.589 176.094 -0.207 0.000 1.026 330 V CA -0.541 61.621 62.300 -0.230 0.000 0.868 330 V CB 1.558 33.063 31.823 -0.529 0.000 0.982 330 V HN 0.920 nan 8.190 nan 0.000 0.443 331 E N 2.339 122.450 120.200 -0.147 0.000 2.447 331 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 331 E C -0.088 176.487 176.600 -0.043 0.000 1.028 331 E CA 0.239 56.611 56.400 -0.048 0.000 0.876 331 E CB 0.379 30.069 29.700 -0.017 0.000 0.885 331 E HN 0.654 nan 8.360 nan 0.000 0.500 332 N N 0.205 118.778 118.700 -0.212 0.000 2.260 332 N HA 0.305 5.045 4.740 -0.000 0.000 0.293 332 N C -1.322 173.991 175.510 -0.328 0.000 1.058 332 N CA -0.335 52.654 53.050 -0.101 0.000 0.824 332 N CB 1.565 40.023 38.487 -0.048 0.000 1.551 332 N HN -0.151 nan 8.380 nan 0.000 0.475 333 F N 0.179 120.124 119.950 -0.009 0.000 2.538 333 F HA 0.335 4.862 4.527 -0.000 0.000 0.325 333 F C 1.570 177.363 175.800 -0.011 0.000 1.066 333 F CA -0.795 57.196 58.000 -0.016 0.000 0.946 333 F CB 1.299 40.288 39.000 -0.018 0.000 1.199 333 F HN 0.302 nan 8.300 nan 0.000 0.473 334 D N 0.256 120.748 120.400 0.154 0.000 2.178 334 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 334 D C 0.630 176.982 176.300 0.086 0.000 0.974 334 D CA 1.348 55.398 54.000 0.083 0.000 0.841 334 D CB 0.193 41.023 40.800 0.050 0.000 0.953 334 D HN 0.161 nan 8.370 nan 0.000 0.478 335 R N 1.722 122.286 120.500 0.106 0.000 2.335 335 R HA 0.198 4.538 4.340 -0.000 0.000 0.302 335 R C -0.473 175.858 176.300 0.052 0.000 1.147 335 R CA -0.217 55.921 56.100 0.063 0.000 1.111 335 R CB 0.956 31.279 30.300 0.039 0.000 1.122 335 R HN 0.021 nan 8.270 nan 0.000 0.557 336 E N 3.714 123.944 120.200 0.051 0.000 1.893 336 E HA 0.178 4.528 4.350 -0.000 0.000 0.269 336 E C 0.443 177.038 176.600 -0.007 0.000 1.129 336 E CA -0.239 56.179 56.400 0.030 0.000 0.904 336 E CB 0.748 30.481 29.700 0.055 0.000 1.077 336 E HN 0.432 nan 8.360 nan 0.000 0.407 337 I N 2.405 122.952 120.570 -0.039 0.000 2.618 337 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 337 I C 0.355 176.444 176.117 -0.046 0.000 1.146 337 I CA -0.151 61.123 61.300 -0.044 0.000 1.425 337 I CB 0.722 38.685 38.000 -0.062 0.000 1.383 337 I HN 0.013 nan 8.210 nan 0.000 0.562 338 V N 7.867 127.760 119.914 -0.036 0.000 2.439 338 V HA 0.290 4.409 4.120 -0.000 0.000 0.282 338 V C 0.359 176.425 176.094 -0.046 0.000 1.039 338 V CA -0.604 61.673 62.300 -0.037 0.000 0.913 338 V CB 1.535 33.342 31.823 -0.026 0.000 0.983 338 V HN 0.430 nan 8.190 nan 0.000 0.460 339 I N 7.774 128.310 120.570 -0.057 0.000 2.517 339 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 339 I C -2.069 174.012 176.117 -0.061 0.000 1.106 339 I CA -1.352 59.907 61.300 -0.068 0.000 1.402 339 I CB 0.902 38.847 38.000 -0.092 0.000 1.399 339 I HN 0.430 nan 8.210 nan 0.000 0.535 340 P HA 0.033 nan 4.420 nan 0.000 0.272 340 P C -0.587 176.682 177.300 -0.051 0.000 1.223 340 P CA -0.394 62.679 63.100 -0.045 0.000 0.784 340 P CB 0.525 32.202 31.700 -0.038 0.000 0.923 341 E N 0.939 121.115 120.200 -0.041 0.000 2.265 341 E HA 0.048 4.398 4.350 -0.000 0.000 0.272 341 E C 0.571 177.151 176.600 -0.033 0.000 1.067 341 E CA 0.267 56.644 56.400 -0.038 0.000 0.900 341 E CB -0.258 29.426 29.700 -0.027 0.000 1.017 341 E HN 0.425 nan 8.360 nan 0.000 0.431 342 T N 1.492 116.024 114.554 -0.036 0.000 3.081 342 T HA 0.227 4.577 4.350 -0.000 0.000 0.255 342 T C 1.480 176.168 174.700 -0.020 0.000 1.113 342 T CA 0.218 62.300 62.100 -0.029 0.000 1.082 342 T CB -0.027 68.821 68.868 -0.033 0.000 0.939 342 T HN 0.751 nan 8.240 nan 0.000 0.506 343 G N 1.595 110.384 108.800 -0.018 0.000 2.176 343 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 343 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 343 G C 0.153 175.049 174.900 -0.006 0.000 0.979 343 G CA -0.360 44.734 45.100 -0.011 0.000 0.641 343 G HN 0.559 nan 8.290 nan 0.000 0.530 344 R N 0.319 120.815 120.500 -0.008 0.000 2.265 344 R HA 0.669 5.009 4.340 -0.000 0.000 0.319 344 R C 1.499 177.805 176.300 0.010 0.000 1.006 344 R CA 0.275 56.376 56.100 0.001 0.000 0.880 344 R CB 1.162 31.462 30.300 -0.000 0.000 1.077 344 R HN 0.369 nan 8.270 nan 0.000 0.454 345 A N 3.497 126.328 122.820 0.018 0.000 1.940 345 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 345 A C 1.499 179.115 177.584 0.054 0.000 1.176 345 A CA 1.449 53.504 52.037 0.029 0.000 0.631 345 A CB -0.140 18.875 19.000 0.025 0.000 0.814 345 A HN 0.721 nan 8.150 nan 0.000 0.446 346 E N -0.295 119.938 120.200 0.056 0.000 2.331 346 E HA -0.068 4.282 4.350 -0.000 0.000 0.199 346 E C 1.144 177.835 176.600 0.151 0.000 1.008 346 E CA 0.769 57.224 56.400 0.092 0.000 0.843 346 E CB -0.182 29.560 29.700 0.070 0.000 0.761 346 E HN 0.648 nan 8.360 nan 0.000 0.507 347 L N -0.567 120.696 121.223 0.067 0.000 2.857 347 L HA 0.229 4.569 4.340 -0.000 0.000 0.249 347 L C 1.656 178.473 176.870 -0.089 0.000 1.172 347 L CA -0.140 54.676 54.840 -0.041 0.000 0.980 347 L CB 0.357 42.366 42.059 -0.084 0.000 1.299 347 L HN 0.011 nan 8.230 nan 0.000 0.535 348 S N 0.535 116.257 115.700 0.036 0.000 2.419 348 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 348 S C 1.925 176.553 174.600 0.047 0.000 1.019 348 S CA 1.584 59.803 58.200 0.031 0.000 0.982 348 S CB -0.133 63.104 63.200 0.062 0.000 0.789 348 S HN 0.676 nan 8.310 nan 0.000 0.490 349 Y N -0.004 120.293 120.300 -0.005 0.000 2.574 349 Y HA 0.229 4.779 4.550 -0.000 0.000 0.294 349 Y C 1.436 177.332 175.900 -0.007 0.000 1.142 349 Y CA 0.591 58.688 58.100 -0.005 0.000 1.314 349 Y CB -0.406 38.051 38.460 -0.004 0.000 0.991 349 Y HN 0.192 nan 8.280 nan 0.000 0.555 350 L N 0.316 121.244 121.223 -0.492 0.000 2.470 350 L HA 0.425 4.765 4.340 -0.000 0.000 0.219 350 L C 1.437 178.188 176.870 -0.199 0.000 1.071 350 L CA -0.005 54.585 54.840 -0.416 0.000 0.850 350 L CB -0.320 41.382 42.059 -0.596 0.000 1.040 350 L HN 0.199 nan 8.230 nan 0.000 0.475 351 A N 1.065 123.795 122.820 -0.149 0.000 2.553 351 A HA 0.054 4.374 4.320 -0.000 0.000 0.258 351 A C 0.781 178.330 177.584 -0.059 0.000 1.069 351 A CA 0.245 52.229 52.037 -0.088 0.000 0.767 351 A CB -0.332 18.633 19.000 -0.058 0.000 0.997 351 A HN 0.533 nan 8.150 nan 0.000 0.512 352 R N 0.060 120.527 120.500 -0.054 0.000 3.875 352 R HA -0.159 4.181 4.340 -0.000 0.000 0.321 352 R C -0.324 175.956 176.300 -0.033 0.000 1.196 352 R CA 1.662 57.739 56.100 -0.038 0.000 0.868 352 R CB -1.668 28.616 30.300 -0.026 0.000 1.333 352 R HN 0.831 nan 8.270 nan 0.000 0.522 353 K N 1.343 121.717 120.400 -0.044 0.000 2.098 353 K HA 0.316 4.636 4.320 -0.000 0.000 0.261 353 K C 0.170 176.746 176.600 -0.039 0.000 0.987 353 K CA -0.716 55.550 56.287 -0.034 0.000 0.916 353 K CB 0.980 33.458 32.500 -0.036 0.000 1.039 353 K HN -0.050 nan 8.250 nan 0.000 0.455 354 K N 1.703 122.086 120.400 -0.028 0.000 2.448 354 K HA -0.052 4.268 4.320 -0.000 0.000 0.278 354 K C 1.156 177.721 176.600 -0.058 0.000 1.009 354 K CA -0.194 56.072 56.287 -0.036 0.000 0.995 354 K CB 0.423 32.915 32.500 -0.014 0.000 0.917 354 K HN 0.373 nan 8.250 nan 0.000 0.481 355 L N 3.606 124.778 121.223 -0.085 0.000 2.081 355 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 355 L C 2.015 178.805 176.870 -0.135 0.000 1.080 355 L CA 2.122 56.896 54.840 -0.110 0.000 0.754 355 L CB -0.612 41.367 42.059 -0.132 0.000 0.893 355 L HN 0.830 nan 8.230 nan 0.000 0.433 356 S N -1.719 113.876 115.700 -0.174 0.000 2.423 356 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 356 S C 1.892 176.470 174.600 -0.037 0.000 1.014 356 S CA 0.991 59.075 58.200 -0.194 0.000 0.965 356 S CB -0.641 62.464 63.200 -0.158 0.000 0.785 356 S HN 0.683 nan 8.310 nan 0.000 0.495 357 E N 0.821 121.009 120.200 -0.019 0.000 2.077 357 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 357 E C 1.980 178.582 176.600 0.005 0.000 0.989 357 E CA 1.168 57.571 56.400 0.004 0.000 0.800 357 E CB -0.236 29.466 29.700 0.003 0.000 0.746 357 E HN 0.475 nan 8.360 nan 0.000 0.452 358 L N 0.772 121.992 121.223 -0.005 0.000 2.017 358 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 358 L C 2.309 179.198 176.870 0.031 0.000 1.073 358 L CA 1.485 56.336 54.840 0.019 0.000 0.745 358 L CB -0.835 41.228 42.059 0.007 0.000 0.894 358 L HN 0.305 nan 8.230 nan 0.000 0.432 359 L N -0.781 120.452 121.223 0.016 0.000 2.013 359 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 359 L C 2.347 179.269 176.870 0.085 0.000 1.073 359 L CA 1.974 56.862 54.840 0.080 0.000 0.753 359 L CB -0.593 41.485 42.059 0.032 0.000 0.890 359 L HN 0.322 nan 8.230 nan 0.000 0.432 360 L N -1.227 120.015 121.223 0.033 0.000 2.072 360 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 360 L C 2.646 179.462 176.870 -0.090 0.000 1.079 360 L CA 1.022 55.842 54.840 -0.033 0.000 0.752 360 L CB -0.902 41.163 42.059 0.009 0.000 0.906 360 L HN 0.357 nan 8.230 nan 0.000 0.436 361 A N -0.033 122.763 122.820 -0.039 0.000 1.978 361 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 361 A C 2.151 179.702 177.584 -0.054 0.000 1.170 361 A CA 1.651 53.664 52.037 -0.040 0.000 0.636 361 A CB -0.391 18.611 19.000 0.003 0.000 0.810 361 A HN 0.468 nan 8.150 nan 0.000 0.448 362 E N -0.977 119.213 120.200 -0.018 0.000 2.107 362 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 362 E C 2.237 178.775 176.600 -0.103 0.000 0.982 362 E CA 0.934 57.347 56.400 0.022 0.000 0.809 362 E CB -0.151 29.645 29.700 0.159 0.000 0.756 362 E HN 0.667 nan 8.360 nan 0.000 0.459 363 Q N 0.740 120.302 119.800 -0.398 0.000 2.079 363 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 363 Q C 2.040 177.656 176.000 -0.640 0.000 0.974 363 Q CA 1.556 56.770 55.803 -0.981 0.000 0.840 363 Q CB -0.113 27.860 28.738 -1.276 0.000 0.898 363 Q HN 0.189 nan 8.270 nan 0.000 0.430 364 T N -0.020 114.296 114.554 -0.396 0.000 2.708 364 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 364 T C 1.664 176.240 174.700 -0.207 0.000 1.037 364 T CA 1.439 63.371 62.100 -0.280 0.000 1.146 364 T CB -0.617 68.147 68.868 -0.173 0.000 0.865 364 T HN 0.567 nan 8.240 nan 0.000 0.435 365 G N 0.680 109.391 108.800 -0.148 0.000 2.408 365 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 365 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 365 G C 1.712 176.570 174.900 -0.071 0.000 1.150 365 G CA 1.294 46.343 45.100 -0.085 0.000 0.776 365 G HN 0.431 nan 8.290 nan 0.000 0.542 366 T N 0.121 114.620 114.554 -0.091 0.000 2.821 366 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 366 T C 2.125 176.831 174.700 0.010 0.000 1.046 366 T CA 1.468 63.567 62.100 -0.001 0.000 1.139 366 T CB -0.034 68.894 68.868 0.101 0.000 0.871 366 T HN 0.594 nan 8.240 nan 0.000 0.454 367 E N 0.813 120.893 120.200 -0.200 0.000 2.046 367 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 367 E C 2.169 178.769 176.600 -0.000 0.000 0.982 367 E CA 1.212 57.521 56.400 -0.151 0.000 0.800 367 E CB -0.051 29.345 29.700 -0.507 0.000 0.756 367 E HN 0.368 nan 8.360 nan 0.000 0.449 368 E N 0.769 120.940 120.200 -0.048 0.000 2.077 368 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 368 E C 1.794 178.403 176.600 0.016 0.000 0.989 368 E CA 1.703 58.096 56.400 -0.011 0.000 0.800 368 E CB -0.413 29.269 29.700 -0.030 0.000 0.746 368 E HN 0.352 nan 8.360 nan 0.000 0.452 369 A N 0.350 123.180 122.820 0.017 0.000 1.933 369 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 369 A C 2.315 179.932 177.584 0.054 0.000 1.175 369 A CA 1.441 53.496 52.037 0.030 0.000 0.628 369 A CB -0.705 18.311 19.000 0.026 0.000 0.814 369 A HN 0.359 nan 8.150 nan 0.000 0.444 370 L N -1.267 120.009 121.223 0.087 0.000 2.093 370 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 370 L C 2.789 179.702 176.870 0.072 0.000 1.085 370 L CA 1.403 56.304 54.840 0.102 0.000 0.755 370 L CB -0.393 41.766 42.059 0.167 0.000 0.904 370 L HN 0.434 nan 8.230 nan 0.000 0.435 371 R N 0.313 120.856 120.500 0.071 0.000 2.070 371 R HA -0.233 4.107 4.340 -0.000 0.000 0.233 371 R C 2.228 178.554 176.300 0.044 0.000 1.137 371 R CA 1.841 57.976 56.100 0.058 0.000 0.945 371 R CB -0.126 30.209 30.300 0.059 0.000 0.845 371 R HN 0.161 nan 8.270 nan 0.000 0.430 372 E N 0.969 121.192 120.200 0.037 0.000 2.171 372 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 372 E C 0.874 177.492 176.600 0.029 0.000 0.997 372 E CA 1.526 57.944 56.400 0.029 0.000 0.810 372 E CB -0.195 29.518 29.700 0.022 0.000 0.738 372 E HN 0.324 nan 8.360 nan 0.000 0.467 373 N N 1.031 119.750 118.700 0.033 0.000 2.370 373 N HA -0.004 4.736 4.740 -0.000 0.000 0.198 373 N C -0.518 175.008 175.510 0.026 0.000 1.156 373 N CA 0.341 53.409 53.050 0.030 0.000 0.839 373 N CB 0.034 38.542 38.487 0.034 0.000 0.989 373 N HN 0.177 nan 8.380 nan 0.000 0.468 374 N N 1.214 119.931 118.700 0.028 0.000 2.735 374 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 374 N C -0.941 174.572 175.510 0.004 0.000 1.083 374 N CA 0.693 53.757 53.050 0.024 0.000 0.703 374 N CB -0.793 37.710 38.487 0.027 0.000 1.005 374 N HN 0.320 nan 8.380 nan 0.000 0.550 375 R N 0.308 120.807 120.500 -0.002 0.000 2.229 375 R HA 0.389 4.729 4.340 -0.000 0.000 0.332 375 R C -2.390 173.864 176.300 -0.076 0.000 0.989 375 R CA -1.669 54.404 56.100 -0.045 0.000 0.842 375 R CB 0.833 31.122 30.300 -0.018 0.000 1.119 375 R HN 0.010 nan 8.270 nan 0.000 0.456 376 P HA 0.081 nan 4.420 nan 0.000 0.271 376 P C -0.740 176.449 177.300 -0.187 0.000 1.220 376 P CA -0.191 62.779 63.100 -0.216 0.000 0.768 376 P CB 0.478 31.835 31.700 -0.572 0.000 0.848 377 N N 1.802 120.465 118.700 -0.062 0.000 2.396 377 N HA 0.701 5.441 4.740 -0.000 0.000 0.275 377 N C -0.975 174.588 175.510 0.088 0.000 1.218 377 N CA -0.926 52.116 53.050 -0.014 0.000 0.812 377 N CB 1.540 40.086 38.487 0.097 0.000 1.592 377 N HN 0.273 nan 8.380 nan 0.000 0.480 378 M N -1.113 118.546 119.600 0.099 0.000 2.719 378 M HA 0.634 5.114 4.480 -0.000 0.000 0.291 378 M C -1.070 175.326 176.300 0.160 0.000 1.264 378 M CA -0.934 54.444 55.300 0.130 0.000 0.811 378 M CB 2.605 35.284 32.600 0.132 0.000 1.756 378 M HN 0.598 nan 8.290 nan 0.000 0.464 379 R N 0.810 121.349 120.500 0.066 0.000 2.538 379 R HA 0.723 5.063 4.340 -0.000 0.000 0.292 379 R C -2.286 173.968 176.300 -0.077 0.000 1.008 379 R CA -0.599 55.547 56.100 0.076 0.000 0.896 379 R CB 2.332 32.662 30.300 0.049 0.000 1.187 379 R HN 0.736 nan 8.270 nan 0.000 0.440 380 V N 3.461 123.344 119.914 -0.051 0.000 2.370 380 V HA 0.404 4.524 4.120 -0.000 0.000 0.283 380 V C -0.277 175.788 176.094 -0.049 0.000 1.023 380 V CA -0.570 61.585 62.300 -0.242 0.000 0.857 380 V CB 1.679 33.414 31.823 -0.146 0.000 0.985 380 V HN 0.778 nan 8.190 nan 0.000 0.443 381 T N 5.868 120.329 114.554 -0.154 0.000 2.770 381 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 381 T C -0.644 174.052 174.700 -0.007 0.000 0.988 381 T CA -0.101 61.994 62.100 -0.008 0.000 0.957 381 T CB 0.507 69.339 68.868 -0.060 0.000 0.930 381 T HN 0.280 nan 8.240 nan 0.000 0.443 382 F N 2.943 122.802 119.950 -0.152 0.000 2.421 382 F HA 0.279 4.806 4.527 -0.000 0.000 0.337 382 F C 1.593 177.318 175.800 -0.126 0.000 1.105 382 F CA -1.665 56.252 58.000 -0.137 0.000 1.049 382 F CB 1.163 40.061 39.000 -0.170 0.000 1.139 382 F HN 0.568 nan 8.300 nan 0.000 0.479 383 D N 0.168 120.606 120.400 0.063 0.000 2.312 383 D HA 0.167 4.807 4.640 -0.000 0.000 0.211 383 D C 0.731 177.017 176.300 -0.023 0.000 0.964 383 D CA 0.862 54.870 54.000 0.014 0.000 0.877 383 D CB 0.140 40.948 40.800 0.014 0.000 0.924 383 D HN 0.583 nan 8.370 nan 0.000 0.515 384 G N -0.927 107.872 108.800 -0.003 0.000 2.451 384 G HA2 0.407 4.367 3.960 -0.000 0.000 0.292 384 G HA3 0.407 4.367 3.960 -0.000 0.000 0.292 384 G C -1.700 173.174 174.900 -0.044 0.000 1.427 384 G CA -1.000 44.047 45.100 -0.088 0.000 0.792 384 G HN 0.101 nan 8.290 nan 0.000 0.498 385 L N 2.334 123.480 121.223 -0.128 0.000 2.328 385 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 385 L C 0.594 177.429 176.870 -0.059 0.000 1.111 385 L CA -0.364 54.409 54.840 -0.111 0.000 0.909 385 L CB 0.250 42.200 42.059 -0.182 0.000 1.277 385 L HN 0.733 nan 8.230 nan 0.000 0.433 386 T N -1.000 113.552 114.554 -0.004 0.000 2.907 386 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 386 T C -2.245 172.456 174.700 0.002 0.000 1.043 386 T CA -2.052 60.053 62.100 0.008 0.000 1.003 386 T CB 2.354 71.254 68.868 0.054 0.000 1.084 386 T HN -0.003 nan 8.240 nan 0.000 0.483 387 P HA -0.103 nan 4.420 nan 0.000 0.216 387 P C 1.041 178.336 177.300 -0.008 0.000 1.150 387 P CA 0.889 63.988 63.100 -0.001 0.000 0.843 387 P CB -0.164 31.549 31.700 0.023 0.000 0.787 388 Y N 0.929 121.145 120.300 -0.140 0.000 2.128 388 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 388 Y C 2.018 177.813 175.900 -0.176 0.000 1.154 388 Y CA 1.783 59.736 58.100 -0.245 0.000 1.149 388 Y CB -0.922 37.208 38.460 -0.549 0.000 0.976 388 Y HN -0.116 nan 8.280 nan 0.000 0.505 389 N N -0.289 118.371 118.700 -0.066 0.000 2.120 389 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 389 N C 1.971 177.380 175.510 -0.168 0.000 1.024 389 N CA 1.684 54.644 53.050 -0.150 0.000 0.852 389 N CB -0.704 37.785 38.487 0.004 0.000 1.003 389 N HN 0.301 nan 8.380 nan 0.000 0.424 390 V N 0.733 120.586 119.914 -0.102 0.000 2.427 390 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 390 V C 2.391 178.277 176.094 -0.347 0.000 1.051 390 V CA 1.924 64.087 62.300 -0.229 0.000 1.048 390 V CB -1.167 30.496 31.823 -0.267 0.000 0.666 390 V HN 0.340 nan 8.190 nan 0.000 0.456 391 G N -1.042 107.641 108.800 -0.196 0.000 2.418 391 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 391 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 391 G C 1.471 176.225 174.900 -0.243 0.000 1.158 391 G CA 0.741 45.777 45.100 -0.107 0.000 0.771 391 G HN 0.535 nan 8.290 nan 0.000 0.545 392 Q N -0.757 118.820 119.800 -0.373 0.000 2.061 392 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 392 Q C 2.236 178.120 176.000 -0.194 0.000 0.984 392 Q CA 1.520 57.070 55.803 -0.421 0.000 0.846 392 Q CB -0.342 28.183 28.738 -0.355 0.000 0.902 392 Q HN 0.555 nan 8.270 nan 0.000 0.421 393 F N 0.579 120.400 119.950 -0.216 0.000 2.069 393 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 393 F C 1.718 177.584 175.800 0.110 0.000 1.113 393 F CA 1.346 59.344 58.000 -0.003 0.000 1.214 393 F CB -0.201 38.744 39.000 -0.092 0.000 0.978 393 F HN -0.051 nan 8.300 nan 0.000 0.474 394 F N 0.826 120.788 119.950 0.019 0.000 2.126 394 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 394 F C 2.624 178.438 175.800 0.024 0.000 1.096 394 F CA 1.072 58.968 58.000 -0.172 0.000 1.255 394 F CB -1.729 37.087 39.000 -0.306 0.000 0.997 394 F HN 0.100 nan 8.300 nan 0.000 0.479 395 A N -0.725 122.055 122.820 -0.067 0.000 1.858 395 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 395 A C 2.067 179.478 177.584 -0.288 0.000 1.190 395 A CA 1.431 53.119 52.037 -0.582 0.000 0.617 395 A CB -1.416 16.734 19.000 -1.416 0.000 0.827 395 A HN 0.346 nan 8.150 nan 0.000 0.443 396 Y N -1.467 118.723 120.300 -0.184 0.000 2.165 396 Y HA -0.246 4.303 4.550 -0.000 0.000 0.286 396 Y C 2.298 178.064 175.900 -0.223 0.000 1.155 396 Y CA 1.595 59.587 58.100 -0.180 0.000 1.164 396 Y CB -0.925 37.445 38.460 -0.149 0.000 0.978 396 Y HN 0.448 nan 8.280 nan 0.000 0.513 397 Y N -0.370 120.021 120.300 0.150 0.000 2.337 397 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 397 Y C 2.267 178.311 175.900 0.240 0.000 1.123 397 Y CA 1.149 59.350 58.100 0.168 0.000 1.201 397 Y CB -0.315 38.200 38.460 0.092 0.000 1.011 397 Y HN 0.172 nan 8.280 nan 0.000 0.545 398 E N -0.195 120.257 120.200 0.420 0.000 2.072 398 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 398 E C 2.401 179.228 176.600 0.379 0.000 0.985 398 E CA 0.965 57.586 56.400 0.369 0.000 0.801 398 E CB -0.244 29.667 29.700 0.351 0.000 0.750 398 E HN 0.445 nan 8.360 nan 0.000 0.452 399 A N 1.660 124.650 122.820 0.283 0.000 1.858 399 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 399 A C 2.449 179.612 177.584 -0.703 0.000 1.190 399 A CA 1.783 53.645 52.037 -0.292 0.000 0.617 399 A CB -0.846 17.905 19.000 -0.413 0.000 0.827 399 A HN 0.296 nan 8.150 nan 0.000 0.443 400 A N -0.959 121.659 122.820 -0.336 0.000 1.917 400 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 400 A C 2.296 179.954 177.584 0.124 0.000 1.182 400 A CA 2.541 54.524 52.037 -0.090 0.000 0.633 400 A CB -1.359 17.657 19.000 0.027 0.000 0.819 400 A HN 0.468 nan 8.150 nan 0.000 0.448 401 T N 0.032 114.716 114.554 0.218 0.000 2.821 401 T HA 0.074 4.424 4.350 -0.000 0.000 0.267 401 T C 2.237 176.985 174.700 0.080 0.000 1.046 401 T CA 1.353 63.539 62.100 0.143 0.000 1.139 401 T CB -0.437 68.562 68.868 0.219 0.000 0.871 401 T HN 0.621 nan 8.240 nan 0.000 0.454 402 A N 1.510 124.428 122.820 0.164 0.000 1.883 402 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 402 A C 1.935 179.634 177.584 0.192 0.000 1.186 402 A CA 1.443 53.595 52.037 0.192 0.000 0.624 402 A CB -0.933 18.280 19.000 0.355 0.000 0.822 402 A HN 0.419 nan 8.150 nan 0.000 0.444 403 F N -0.549 119.428 119.950 0.045 0.000 2.146 403 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 403 F C 2.555 178.350 175.800 -0.008 0.000 1.096 403 F CA 0.737 58.736 58.000 -0.002 0.000 1.275 403 F CB -0.965 38.007 39.000 -0.045 0.000 1.008 403 F HN 0.110 nan 8.300 nan 0.000 0.480 404 M N 0.036 119.719 119.600 0.138 0.000 2.149 404 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 404 M C 2.546 178.797 176.300 -0.082 0.000 1.064 404 M CA 1.609 56.895 55.300 -0.024 0.000 1.102 404 M CB -1.948 30.517 32.600 -0.224 0.000 1.369 404 M HN 0.250 nan 8.290 nan 0.000 0.408 405 G N -1.520 107.228 108.800 -0.087 0.000 2.432 405 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 405 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 405 G C 1.485 176.342 174.900 -0.071 0.000 1.135 405 G CA 0.508 45.531 45.100 -0.128 0.000 0.767 405 G HN 0.441 nan 8.290 nan 0.000 0.550 406 Y N 1.011 121.253 120.300 -0.096 0.000 2.184 406 Y HA 0.040 4.590 4.550 -0.000 0.000 0.290 406 Y C 2.631 178.439 175.900 -0.154 0.000 1.129 406 Y CA 1.241 59.292 58.100 -0.081 0.000 1.144 406 Y CB -0.166 38.286 38.460 -0.014 0.000 0.995 406 Y HN 0.089 nan 8.280 nan 0.000 0.513 407 L N -0.319 120.855 121.223 -0.082 0.000 2.046 407 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 407 L C 2.101 178.730 176.870 -0.402 0.000 1.077 407 L CA 1.279 55.848 54.840 -0.452 0.000 0.747 407 L CB -0.629 40.892 42.059 -0.896 0.000 0.896 407 L HN 0.271 nan 8.230 nan 0.000 0.432 408 L N -0.523 120.589 121.223 -0.185 0.000 2.599 408 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 408 L C 0.444 177.269 176.870 -0.074 0.000 1.141 408 L CA 0.138 54.972 54.840 -0.009 0.000 0.877 408 L CB -0.399 41.666 42.059 0.009 0.000 1.009 408 L HN 0.292 nan 8.230 nan 0.000 0.447 409 E N 0.733 120.833 120.200 -0.167 0.000 2.389 409 E HA -0.238 4.112 4.350 -0.000 0.000 0.243 409 E C -0.086 176.436 176.600 -0.129 0.000 1.154 409 E CA 0.552 56.837 56.400 -0.190 0.000 0.723 409 E CB -1.890 27.713 29.700 -0.163 0.000 1.261 409 E HN 0.674 nan 8.360 nan 0.000 0.390 410 I N -3.293 117.203 120.570 -0.125 0.000 3.133 410 I HA 0.507 4.677 4.170 -0.000 0.000 0.311 410 I C 0.233 176.274 176.117 -0.127 0.000 1.072 410 I CA -1.308 59.930 61.300 -0.104 0.000 1.015 410 I CB 1.410 39.352 38.000 -0.096 0.000 1.233 410 I HN -0.181 nan 8.210 nan 0.000 0.473 411 N N 3.495 122.133 118.700 -0.105 0.000 2.415 411 N HA 0.332 5.072 4.740 -0.000 0.000 0.246 411 N C -1.967 173.423 175.510 -0.200 0.000 1.078 411 N CA -2.536 50.436 53.050 -0.131 0.000 0.942 411 N CB 0.806 39.271 38.487 -0.038 0.000 1.140 411 N HN 0.430 nan 8.380 nan 0.000 0.501 412 P HA 0.112 nan 4.420 nan 0.000 0.253 412 P C -0.210 176.936 177.300 -0.256 0.000 1.260 412 P CA 0.332 63.180 63.100 -0.419 0.000 0.800 412 P CB -0.058 31.303 31.700 -0.564 0.000 1.162 413 F N 0.114 120.118 119.950 0.090 0.000 2.706 413 F HA 0.208 4.735 4.527 -0.000 0.000 0.313 413 F C 0.892 176.746 175.800 0.090 0.000 1.096 413 F CA -1.092 56.969 58.000 0.102 0.000 1.219 413 F CB -0.128 38.886 39.000 0.023 0.000 1.051 413 F HN -0.064 nan 8.300 nan 0.000 0.568 414 D N -0.124 120.388 120.400 0.187 0.000 2.525 414 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 414 D C -0.228 176.126 176.300 0.091 0.000 1.072 414 D CA -0.566 53.513 54.000 0.130 0.000 1.067 414 D CB 0.959 41.816 40.800 0.095 0.000 1.282 414 D HN 0.046 nan 8.370 nan 0.000 0.587 415 Q N -1.227 118.617 119.800 0.073 0.000 3.576 415 Q HA 0.216 4.556 4.340 -0.000 0.000 0.249 415 Q C -2.522 173.508 176.000 0.051 0.000 0.771 415 Q CA -1.089 54.745 55.803 0.052 0.000 0.897 415 Q CB 0.965 29.731 28.738 0.046 0.000 1.551 415 Q HN 0.262 nan 8.270 nan 0.000 0.388 416 P HA -0.022 nan 4.420 nan 0.000 0.223 416 P C 1.255 178.591 177.300 0.060 0.000 1.151 416 P CA 1.376 64.516 63.100 0.066 0.000 0.787 416 P CB -0.083 31.668 31.700 0.084 0.000 0.788 417 G N 0.732 109.560 108.800 0.046 0.000 2.679 417 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 417 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 417 G C 1.439 176.353 174.900 0.023 0.000 1.137 417 G CA 0.715 45.837 45.100 0.037 0.000 0.787 417 G HN 0.374 nan 8.290 nan 0.000 0.534 418 V N -2.975 116.952 119.914 0.021 0.000 3.235 418 V HA 0.162 4.282 4.120 -0.000 0.000 0.259 418 V C 2.030 178.126 176.094 0.004 0.000 1.133 418 V CA 0.998 63.300 62.300 0.004 0.000 1.128 418 V CB 0.161 31.987 31.823 0.005 0.000 0.757 418 V HN 0.110 nan 8.190 nan 0.000 0.469 419 E N 0.850 121.070 120.200 0.032 0.000 2.152 419 E HA -0.084 4.265 4.350 -0.000 0.000 0.192 419 E C 2.016 178.640 176.600 0.041 0.000 0.983 419 E CA 1.371 57.803 56.400 0.052 0.000 0.818 419 E CB -0.246 29.503 29.700 0.082 0.000 0.758 419 E HN 0.599 nan 8.360 nan 0.000 0.467 420 L N 0.882 122.121 121.223 0.028 0.000 2.017 420 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 420 L C 2.154 178.973 176.870 -0.084 0.000 1.073 420 L CA 2.308 57.153 54.840 0.010 0.000 0.745 420 L CB -1.057 41.019 42.059 0.027 0.000 0.894 420 L HN 0.109 nan 8.230 nan 0.000 0.432 421 G N -0.624 108.116 108.800 -0.100 0.000 2.440 421 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 421 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 421 G C 1.656 176.418 174.900 -0.231 0.000 1.154 421 G CA 0.924 45.927 45.100 -0.162 0.000 0.767 421 G HN 0.453 nan 8.290 nan 0.000 0.552 422 K N 0.669 120.936 120.400 -0.222 0.000 2.057 422 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 422 K C 3.004 179.355 176.600 -0.414 0.000 1.049 422 K CA 1.633 57.671 56.287 -0.415 0.000 0.931 422 K CB -0.227 32.132 32.500 -0.235 0.000 0.714 422 K HN 0.366 nan 8.250 nan 0.000 0.440 423 K N 1.540 121.907 120.400 -0.056 0.000 2.057 423 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 423 K C 1.930 178.550 176.600 0.035 0.000 1.049 423 K CA 1.672 58.070 56.287 0.184 0.000 0.931 423 K CB -0.954 31.704 32.500 0.264 0.000 0.714 423 K HN 0.146 nan 8.250 nan 0.000 0.440 424 I N 0.888 121.330 120.570 -0.213 0.000 2.202 424 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 424 I C 2.755 178.746 176.117 -0.209 0.000 1.091 424 I CA 1.777 62.865 61.300 -0.354 0.000 1.368 424 I CB -0.517 37.130 38.000 -0.589 0.000 1.058 424 I HN 0.311 nan 8.210 nan 0.000 0.410 425 T N 1.145 115.528 114.554 -0.285 0.000 2.635 425 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 425 T C 1.669 176.221 174.700 -0.248 0.000 1.040 425 T CA 1.760 63.679 62.100 -0.301 0.000 1.156 425 T CB -0.423 68.174 68.868 -0.452 0.000 0.863 425 T HN 0.100 nan 8.240 nan 0.000 0.430 426 F N 1.633 121.436 119.950 -0.244 0.000 2.202 426 F HA 0.036 4.563 4.527 -0.000 0.000 0.301 426 F C 2.590 178.281 175.800 -0.182 0.000 1.082 426 F CA 0.259 58.033 58.000 -0.378 0.000 1.313 426 F CB -1.243 37.136 39.000 -1.035 0.000 1.024 426 F HN 0.157 nan 8.300 nan 0.000 0.495 427 A N 0.218 123.120 122.820 0.136 0.000 1.873 427 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 427 A C 2.288 179.937 177.584 0.109 0.000 1.186 427 A CA 1.283 53.437 52.037 0.196 0.000 0.616 427 A CB -1.116 18.035 19.000 0.251 0.000 0.823 427 A HN 0.358 nan 8.150 nan 0.000 0.442 428 L N -0.905 120.348 121.223 0.049 0.000 2.079 428 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 428 L C 2.214 179.101 176.870 0.029 0.000 1.081 428 L CA 0.977 55.833 54.840 0.026 0.000 0.752 428 L CB -0.396 41.653 42.059 -0.016 0.000 0.896 428 L HN 0.350 nan 8.230 nan 0.000 0.433 429 M N -0.553 119.068 119.600 0.034 0.000 2.561 429 M HA 0.160 4.640 4.480 -0.000 0.000 0.238 429 M C 1.370 177.701 176.300 0.051 0.000 1.131 429 M CA 0.716 56.040 55.300 0.040 0.000 1.046 429 M CB -0.694 31.941 32.600 0.058 0.000 1.532 429 M HN 0.397 nan 8.290 nan 0.000 0.497 430 G N 1.960 110.801 108.800 0.068 0.000 2.176 430 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 430 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 430 G C 0.219 175.163 174.900 0.075 0.000 1.024 430 G CA 0.246 45.388 45.100 0.069 0.000 0.755 430 G HN 0.513 nan 8.290 nan 0.000 0.507 431 R N 0.273 120.828 120.500 0.092 0.000 2.347 431 R HA 0.381 4.721 4.340 -0.000 0.000 0.304 431 R C 0.615 177.035 176.300 0.200 0.000 1.072 431 R CA -0.487 55.659 56.100 0.076 0.000 0.980 431 R CB 0.332 30.577 30.300 -0.091 0.000 0.986 431 R HN 0.222 nan 8.270 nan 0.000 0.448 432 E N 3.078 123.347 120.200 0.114 0.000 2.694 432 E HA -0.060 4.290 4.350 -0.000 0.000 0.250 432 E C 0.712 177.367 176.600 0.091 0.000 0.963 432 E CA 1.881 58.332 56.400 0.085 0.000 0.949 432 E CB 0.086 29.805 29.700 0.030 0.000 0.911 432 E HN 0.789 nan 8.360 nan 0.000 0.500 433 G N 3.606 112.423 108.800 0.029 0.000 2.157 433 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 433 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 433 G C -0.419 174.319 174.900 -0.271 0.000 0.979 433 G CA 0.248 45.279 45.100 -0.115 0.000 0.650 433 G HN 0.459 nan 8.290 nan 0.000 0.529 434 Y N 0.814 121.142 120.300 0.046 0.000 2.334 434 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 434 Y C 1.390 177.352 175.900 0.104 0.000 0.960 434 Y CA 0.089 58.248 58.100 0.097 0.000 1.164 434 Y CB 2.053 40.600 38.460 0.145 0.000 1.155 434 Y HN 0.240 nan 8.280 nan 0.000 0.478 435 T N -1.187 113.494 114.554 0.210 0.000 3.004 435 T HA 0.085 4.435 4.350 -0.000 0.000 0.266 435 T C 0.043 174.846 174.700 0.171 0.000 0.986 435 T CA -0.226 61.962 62.100 0.146 0.000 0.902 435 T CB -0.502 68.404 68.868 0.062 0.000 1.118 435 T HN 0.357 nan 8.240 nan 0.000 0.522 436 Y N 3.432 123.792 120.300 0.101 0.000 2.944 436 Y HA 0.268 4.818 4.550 -0.000 0.000 0.340 436 Y C 0.486 176.422 175.900 0.060 0.000 1.275 436 Y CA 1.023 59.169 58.100 0.078 0.000 1.590 436 Y CB -0.182 38.333 38.460 0.092 0.000 1.218 436 Y HN 0.477 nan 8.280 nan 0.000 0.576 437 E N 7.297 127.523 120.200 0.043 0.000 2.165 437 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 437 E C -0.740 175.931 176.600 0.118 0.000 0.889 437 E CA -0.821 55.642 56.400 0.106 0.000 0.756 437 E CB 0.801 30.510 29.700 0.014 0.000 1.131 437 E HN 0.721 nan 8.360 nan 0.000 0.411 438 I N 2.321 123.041 120.570 0.250 0.000 2.452 438 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 438 I C 1.207 177.385 176.117 0.102 0.000 1.079 438 I CA -0.292 61.147 61.300 0.231 0.000 1.387 438 I CB 0.767 38.872 38.000 0.175 0.000 1.404 438 I HN 0.734 nan 8.210 nan 0.000 0.522 439 K N 4.653 125.095 120.400 0.070 0.000 2.237 439 K HA 0.498 4.818 4.320 -0.000 0.000 0.270 439 K C 0.388 177.009 176.600 0.034 0.000 1.015 439 K CA -0.123 56.184 56.287 0.032 0.000 0.949 439 K CB 0.112 32.621 32.500 0.014 0.000 0.976 439 K HN 0.756 nan 8.250 nan 0.000 0.472 440 E N 0.291 120.505 120.200 0.023 0.000 2.414 440 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 440 E C 0.626 177.236 176.600 0.017 0.000 1.000 440 E CA 0.197 56.609 56.400 0.019 0.000 0.914 440 E CB -0.290 29.419 29.700 0.014 0.000 0.948 440 E HN 1.162 nan 8.360 nan 0.000 0.444 441 R N 1.165 121.675 120.500 0.016 0.000 2.490 441 R HA 0.672 5.012 4.340 -0.000 0.000 0.278 441 R C 1.684 177.990 176.300 0.010 0.000 1.069 441 R CA 0.489 56.597 56.100 0.014 0.000 1.080 441 R CB -0.058 30.250 30.300 0.014 0.000 1.030 441 R HN 1.338 nan 8.270 nan 0.000 0.491 442 S N 1.093 116.798 115.700 0.008 0.000 2.343 442 S HA -0.010 4.460 4.470 -0.000 0.000 0.212 442 S C 1.293 175.896 174.600 0.005 0.000 1.033 442 S CA 1.690 59.893 58.200 0.006 0.000 1.004 442 S CB -0.178 63.025 63.200 0.005 0.000 0.977 442 S HN 0.639 nan 8.310 nan 0.000 0.427 443 K N 2.334 122.737 120.400 0.005 0.000 2.349 443 K HA 0.292 4.611 4.320 -0.000 0.000 0.289 443 K C -1.152 175.451 176.600 0.004 0.000 1.064 443 K CA 0.223 56.512 56.287 0.003 0.000 0.947 443 K CB 0.401 32.903 32.500 0.002 0.000 1.007 443 K HN 0.234 nan 8.250 nan 0.000 0.478 444 K N 3.353 123.755 120.400 0.003 0.000 2.367 444 K HA 0.303 4.622 4.320 -0.000 0.000 0.263 444 K C -1.231 175.370 176.600 0.002 0.000 1.000 444 K CA -0.789 55.500 56.287 0.003 0.000 0.891 444 K CB 1.599 34.101 32.500 0.004 0.000 1.117 444 K HN 0.244 nan 8.250 nan 0.000 0.443 445 V N 6.091 126.006 119.914 0.001 0.000 2.257 445 V HA 0.368 4.488 4.120 -0.000 0.000 0.269 445 V C -0.222 175.872 176.094 -0.000 0.000 1.040 445 V CA -0.606 61.694 62.300 0.000 0.000 0.813 445 V CB -0.049 31.773 31.823 -0.001 0.000 1.065 445 V HN 0.643 nan 8.190 nan 0.000 0.457 446 I N 4.771 125.341 120.570 0.000 0.000 2.530 446 I HA 0.582 4.752 4.170 -0.000 0.000 0.297 446 I C -0.588 175.528 176.117 -0.000 0.000 1.011 446 I CA -0.711 60.589 61.300 -0.000 0.000 1.107 446 I CB 2.521 40.522 38.000 0.001 0.000 1.285 446 I HN 0.346 nan 8.210 nan 0.000 0.436 447 I N 4.962 125.531 120.570 -0.001 0.000 2.447 447 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 447 I C -0.361 175.756 176.117 -0.001 0.000 1.023 447 I CA -0.400 60.899 61.300 -0.001 0.000 1.083 447 I CB 1.598 39.598 38.000 -0.001 0.000 1.245 447 I HN 0.626 nan 8.210 nan 0.000 0.434 448 E N 0.000 120.200 120.200 -0.000 0.000 2.725 448 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 448 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 448 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440