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 2nty_1_B DATA FIRST_RESID 9 DATA SEQUENCE ADMEMMKDRF AKLLLGEDMS GGGKGVSSAL ALSNAITNLA ASIFGEQTKL DATA SEQUENCE QPMPQDRQAR WKKEIDWLLS VTDHIVEFVP SQQTSKDGVC TEIMVTRQRG DATA SEQUENCE DLLMNIPALR KLDAMLIDTL DNFRGHNEFW YVSRDSEEGQ QXXXXXTNDK DATA SEQUENCE WWLPPVKVPP GGLSEPSRRM LYFQKDSVTQ VQKAAMAINA QVLSEMEIPE DATA SEQUENCE SYIDSLPKNG RASLGDSIYK SITEEWFDPE QFLAMLDMST EHKVLDLKNR DATA SEQUENCE IEASVVIWKR KXXXXXXXXX XXXXXSLEKR ELFEERAETI LVLLKQKFPG DATA SEQUENCE LPQSSLDISK IQFNKDVGQA VLESYSRILE SLAYTVMSRI EDVLYTDTLA DATA SEQUENCE LKQTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.623 177.584 0.065 0.000 1.274 9 A CA 0.000 52.061 52.037 0.040 0.000 0.836 9 A CB 0.000 19.024 19.000 0.041 0.000 0.831 10 D N -0.649 119.801 120.400 0.083 0.000 2.355 10 D HA 0.219 4.859 4.640 -0.000 0.000 0.233 10 D C 2.663 179.012 176.300 0.081 0.000 0.997 10 D CA 2.398 56.486 54.000 0.148 0.000 0.920 10 D CB -0.379 40.533 40.800 0.188 0.000 1.063 10 D HN 0.510 nan 8.370 nan 0.000 0.465 11 M N 1.128 120.753 119.600 0.043 0.000 2.089 11 M HA -0.190 4.290 4.480 -0.000 0.000 0.257 11 M C 2.364 178.632 176.300 -0.053 0.000 1.071 11 M CA 3.116 58.403 55.300 -0.021 0.000 1.096 11 M CB -2.048 30.549 32.600 -0.006 0.000 1.330 11 M HN 0.256 nan 8.290 nan 0.000 0.403 12 E N -0.011 120.175 120.200 -0.023 0.000 2.033 12 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 12 E C 1.943 178.510 176.600 -0.056 0.000 1.011 12 E CA 2.278 58.660 56.400 -0.030 0.000 0.815 12 E CB -0.888 28.808 29.700 -0.006 0.000 0.755 12 E HN 0.855 nan 8.360 nan 0.000 0.451 13 M N -0.819 118.764 119.600 -0.029 0.000 2.144 13 M HA -0.127 4.352 4.480 -0.000 0.000 0.260 13 M C 2.719 178.881 176.300 -0.230 0.000 1.067 13 M CA 2.271 57.554 55.300 -0.028 0.000 1.095 13 M CB -0.345 32.344 32.600 0.149 0.000 1.365 13 M HN 0.582 nan 8.290 nan 0.000 0.406 14 M N 0.672 119.984 119.600 -0.480 0.000 2.160 14 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 14 M C 2.479 178.529 176.300 -0.417 0.000 1.073 14 M CA 2.192 56.904 55.300 -0.981 0.000 1.142 14 M CB -0.339 31.566 32.600 -1.157 0.000 1.358 14 M HN 0.081 nan 8.290 nan 0.000 0.422 15 K N 0.943 121.225 120.400 -0.196 0.000 2.000 15 K HA -0.275 4.045 4.320 -0.000 0.000 0.218 15 K C 1.326 177.892 176.600 -0.057 0.000 1.053 15 K CA 2.665 58.913 56.287 -0.064 0.000 0.946 15 K CB -2.155 30.309 32.500 -0.060 0.000 0.723 15 K HN 0.670 nan 8.250 nan 0.000 0.446 16 D N -0.411 119.937 120.400 -0.085 0.000 2.154 16 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 16 D C 2.034 178.285 176.300 -0.083 0.000 1.003 16 D CA 1.945 55.906 54.000 -0.066 0.000 0.849 16 D CB -0.369 40.398 40.800 -0.053 0.000 0.942 16 D HN 0.604 nan 8.370 nan 0.000 0.446 17 R N -0.444 119.954 120.500 -0.170 0.000 2.083 17 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 17 R C 2.169 178.350 176.300 -0.199 0.000 1.137 17 R CA 1.239 57.210 56.100 -0.215 0.000 0.951 17 R CB -0.649 29.452 30.300 -0.332 0.000 0.851 17 R HN 0.097 nan 8.270 nan 0.000 0.434 18 F N 0.571 120.437 119.950 -0.139 0.000 2.146 18 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 18 F C 2.471 178.221 175.800 -0.083 0.000 1.096 18 F CA 1.198 59.130 58.000 -0.113 0.000 1.275 18 F CB -0.992 37.916 39.000 -0.155 0.000 1.008 18 F HN 0.218 nan 8.300 nan 0.000 0.480 19 A N -0.010 122.882 122.820 0.119 0.000 1.873 19 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 19 A C 2.244 179.845 177.584 0.029 0.000 1.193 19 A CA 2.091 54.156 52.037 0.046 0.000 0.629 19 A CB -0.859 18.149 19.000 0.012 0.000 0.826 19 A HN 0.330 nan 8.150 nan 0.000 0.447 20 K N -0.702 119.703 120.400 0.009 0.000 2.211 20 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 20 K C 1.730 178.336 176.600 0.010 0.000 1.047 20 K CA 1.194 57.481 56.287 -0.000 0.000 0.935 20 K CB -0.293 32.197 32.500 -0.016 0.000 0.728 20 K HN 0.528 nan 8.250 nan 0.000 0.452 21 L N 0.160 121.401 121.223 0.030 0.000 2.162 21 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 21 L C 1.974 178.871 176.870 0.046 0.000 1.086 21 L CA 0.568 55.433 54.840 0.043 0.000 0.778 21 L CB -0.200 41.906 42.059 0.077 0.000 0.928 21 L HN 0.161 nan 8.230 nan 0.000 0.446 22 L N -0.703 120.550 121.223 0.050 0.000 2.265 22 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 22 L C 2.372 179.250 176.870 0.013 0.000 1.117 22 L CA 0.601 55.456 54.840 0.026 0.000 0.782 22 L CB -0.261 41.806 42.059 0.014 0.000 0.914 22 L HN 0.251 nan 8.230 nan 0.000 0.441 23 L N -0.225 121.005 121.223 0.012 0.000 2.022 23 L HA 0.098 4.438 4.340 -0.000 0.000 0.204 23 L C 1.538 178.411 176.870 0.004 0.000 1.076 23 L CA 1.942 56.784 54.840 0.005 0.000 0.749 23 L CB -0.933 41.127 42.059 0.002 0.000 0.903 23 L HN 0.329 nan 8.230 nan 0.000 0.439 24 G N -0.380 108.423 108.800 0.005 0.000 2.165 24 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 24 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 24 G C 0.420 175.320 174.900 0.000 0.000 1.035 24 G CA 0.370 45.473 45.100 0.005 0.000 0.744 24 G HN 0.354 nan 8.290 nan 0.000 0.501 25 E N -0.278 119.920 120.200 -0.003 0.000 3.313 25 E HA 0.154 4.504 4.350 -0.000 0.000 0.164 25 E C -0.736 175.860 176.600 -0.006 0.000 0.947 25 E CA -0.289 56.108 56.400 -0.005 0.000 1.390 25 E CB 0.419 30.114 29.700 -0.009 0.000 1.058 25 E HN 0.208 nan 8.360 nan 0.000 0.436 26 D N 1.132 121.530 120.400 -0.003 0.000 2.485 26 D HA 0.079 4.719 4.640 -0.000 0.000 0.229 26 D C 0.949 177.247 176.300 -0.003 0.000 1.101 26 D CA -0.375 53.623 54.000 -0.003 0.000 0.906 26 D CB 0.725 41.524 40.800 -0.001 0.000 1.019 26 D HN 0.049 nan 8.370 nan 0.000 0.516 27 M N 1.696 121.293 119.600 -0.004 0.000 2.700 27 M HA -0.056 4.424 4.480 -0.000 0.000 0.249 27 M C 1.526 177.824 176.300 -0.004 0.000 1.082 27 M CA 0.417 55.714 55.300 -0.005 0.000 1.077 27 M CB -1.300 31.296 32.600 -0.006 0.000 1.477 27 M HN 0.419 nan 8.290 nan 0.000 0.529 28 S N -0.893 114.805 115.700 -0.003 0.000 2.614 28 S HA 0.413 4.883 4.470 -0.000 0.000 0.230 28 S C 1.466 176.064 174.600 -0.003 0.000 0.952 28 S CA 0.449 58.647 58.200 -0.003 0.000 0.949 28 S CB -0.247 62.952 63.200 -0.003 0.000 0.786 28 S HN 0.653 nan 8.310 nan 0.000 0.478 29 G N 0.687 109.486 108.800 -0.003 0.000 2.317 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 29 G C 0.996 175.894 174.900 -0.003 0.000 1.042 29 G CA -0.071 45.027 45.100 -0.003 0.000 0.623 29 G HN 1.168 nan 8.290 nan 0.000 0.509 30 G N 0.753 109.552 108.800 -0.001 0.000 2.956 30 G HA2 0.479 4.439 3.960 -0.000 0.000 0.207 30 G HA3 0.479 4.439 3.960 -0.000 0.000 0.207 30 G C 1.741 176.642 174.900 0.001 0.000 1.162 30 G CA 1.551 46.651 45.100 -0.000 0.000 0.796 30 G HN 1.971 nan 8.290 nan 0.000 0.527 31 G N -0.764 108.037 108.800 0.001 0.000 2.320 31 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.291 31 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.291 31 G C 0.895 175.798 174.900 0.005 0.000 0.994 31 G CA 1.235 46.337 45.100 0.003 0.000 0.760 31 G HN 1.151 nan 8.290 nan 0.000 0.514 32 K N -0.156 120.248 120.400 0.005 0.000 3.225 32 K HA 0.635 4.955 4.320 -0.000 0.000 0.282 32 K C 1.415 178.019 176.600 0.007 0.000 1.060 32 K CA 1.211 57.502 56.287 0.008 0.000 1.186 32 K CB -0.258 32.247 32.500 0.007 0.000 1.214 32 K HN 1.148 nan 8.250 nan 0.000 0.428 33 G N -0.545 108.259 108.800 0.006 0.000 3.271 33 G HA2 0.562 4.522 3.960 -0.000 0.000 0.174 33 G HA3 0.562 4.522 3.960 -0.000 0.000 0.174 33 G C 0.300 175.202 174.900 0.002 0.000 1.385 33 G CA 0.427 45.528 45.100 0.002 0.000 0.979 33 G HN 0.901 nan 8.290 nan 0.000 0.610 34 V N -1.380 118.533 119.914 -0.002 0.000 3.177 34 V HA 0.746 4.866 4.120 -0.000 0.000 0.319 34 V C 0.572 176.670 176.094 0.007 0.000 1.125 34 V CA -0.101 62.197 62.300 -0.003 0.000 1.029 34 V CB 1.095 32.907 31.823 -0.019 0.000 1.119 34 V HN 1.080 nan 8.190 nan 0.000 0.452 35 S N 0.798 116.505 115.700 0.012 0.000 2.580 35 S HA 0.103 4.573 4.470 -0.000 0.000 0.266 35 S C 1.179 175.789 174.600 0.017 0.000 1.354 35 S CA 0.444 58.655 58.200 0.019 0.000 1.008 35 S CB 0.603 63.819 63.200 0.027 0.000 0.898 35 S HN 0.954 nan 8.310 nan 0.000 0.555 36 S N 1.252 116.965 115.700 0.021 0.000 2.382 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 36 S C 2.287 176.903 174.600 0.028 0.000 1.027 36 S CA 1.092 59.307 58.200 0.026 0.000 0.991 36 S CB -1.093 62.123 63.200 0.028 0.000 0.823 36 S HN 0.879 nan 8.310 nan 0.000 0.469 37 A N 1.356 124.193 122.820 0.028 0.000 1.883 37 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 37 A C 2.128 179.725 177.584 0.021 0.000 1.186 37 A CA 1.252 53.306 52.037 0.029 0.000 0.624 37 A CB -0.765 18.253 19.000 0.031 0.000 0.822 37 A HN 0.472 nan 8.150 nan 0.000 0.444 38 L N -0.866 120.363 121.223 0.010 0.000 2.005 38 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 38 L C 3.005 179.874 176.870 -0.002 0.000 1.072 38 L CA 1.451 56.288 54.840 -0.005 0.000 0.744 38 L CB -0.634 41.410 42.059 -0.025 0.000 0.895 38 L HN 0.447 nan 8.230 nan 0.000 0.433 39 A N -0.127 122.694 122.820 0.002 0.000 1.958 39 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 39 A C 2.216 179.804 177.584 0.007 0.000 1.178 39 A CA 1.884 53.923 52.037 0.004 0.000 0.642 39 A CB -0.761 18.245 19.000 0.010 0.000 0.816 39 A HN 0.513 nan 8.150 nan 0.000 0.453 40 L N -1.019 120.214 121.223 0.016 0.000 2.095 40 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 40 L C 2.978 179.857 176.870 0.014 0.000 1.080 40 L CA 1.490 56.341 54.840 0.018 0.000 0.759 40 L CB -0.325 41.753 42.059 0.033 0.000 0.914 40 L HN 0.573 nan 8.230 nan 0.000 0.439 41 S N 0.097 115.809 115.700 0.020 0.000 2.356 41 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 41 S C 1.784 176.398 174.600 0.024 0.000 1.032 41 S CA 1.590 59.807 58.200 0.028 0.000 1.005 41 S CB -0.222 62.992 63.200 0.024 0.000 0.867 41 S HN 0.433 nan 8.310 nan 0.000 0.449 42 N N 1.910 120.616 118.700 0.010 0.000 2.043 42 N HA -0.048 4.692 4.740 -0.000 0.000 0.193 42 N C 1.999 177.513 175.510 0.007 0.000 1.037 42 N CA 1.599 54.652 53.050 0.005 0.000 0.851 42 N CB -1.025 37.458 38.487 -0.007 0.000 1.027 42 N HN 0.567 nan 8.380 nan 0.000 0.422 43 A N 0.963 123.784 122.820 0.001 0.000 1.972 43 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 43 A C 2.386 179.973 177.584 0.005 0.000 1.169 43 A CA 0.822 52.855 52.037 -0.006 0.000 0.635 43 A CB -0.592 18.394 19.000 -0.023 0.000 0.810 43 A HN 0.229 nan 8.150 nan 0.000 0.446 44 I N -0.832 119.747 120.570 0.014 0.000 2.142 44 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 44 I C 2.875 179.052 176.117 0.100 0.000 1.078 44 I CA 1.903 63.229 61.300 0.043 0.000 1.343 44 I CB -0.447 37.584 38.000 0.051 0.000 1.046 44 I HN 0.457 nan 8.210 nan 0.000 0.405 45 T N 0.342 114.948 114.554 0.085 0.000 2.803 45 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 45 T C 1.728 176.459 174.700 0.052 0.000 1.052 45 T CA 1.944 64.096 62.100 0.086 0.000 1.136 45 T CB -0.293 68.614 68.868 0.066 0.000 0.864 45 T HN 0.273 nan 8.240 nan 0.000 0.467 46 N N 0.657 119.373 118.700 0.027 0.000 2.300 46 N HA 0.031 4.771 4.740 -0.000 0.000 0.179 46 N C 1.797 177.303 175.510 -0.008 0.000 1.016 46 N CA 0.878 53.929 53.050 0.002 0.000 0.876 46 N CB -0.417 38.066 38.487 -0.005 0.000 0.979 46 N HN 0.366 nan 8.380 nan 0.000 0.432 47 L N 1.563 122.798 121.223 0.018 0.000 1.976 47 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 47 L C 2.197 179.047 176.870 -0.034 0.000 1.071 47 L CA 1.790 56.648 54.840 0.029 0.000 0.746 47 L CB -1.066 41.041 42.059 0.080 0.000 0.890 47 L HN 0.097 nan 8.230 nan 0.000 0.432 48 A N -0.092 122.743 122.820 0.025 0.000 1.869 48 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 48 A C 2.499 179.861 177.584 -0.371 0.000 1.203 48 A CA 2.854 54.688 52.037 -0.339 0.000 0.638 48 A CB -1.595 17.461 19.000 0.094 0.000 0.831 48 A HN 0.690 nan 8.150 nan 0.000 0.450 49 A N -0.093 122.668 122.820 -0.098 0.000 1.927 49 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 49 A C 2.556 180.078 177.584 -0.104 0.000 1.185 49 A CA 3.099 55.102 52.037 -0.056 0.000 0.639 49 A CB -1.103 17.883 19.000 -0.024 0.000 0.820 49 A HN 1.253 nan 8.150 nan 0.000 0.451 50 S N -1.052 114.567 115.700 -0.135 0.000 2.414 50 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 50 S C 1.820 176.324 174.600 -0.161 0.000 1.022 50 S CA 1.038 59.168 58.200 -0.117 0.000 0.958 50 S CB -0.320 62.830 63.200 -0.084 0.000 0.797 50 S HN 0.331 nan 8.310 nan 0.000 0.493 51 I N 0.749 121.128 120.570 -0.319 0.000 2.277 51 I HA 0.067 4.237 4.170 -0.000 0.000 0.243 51 I C 1.649 177.597 176.117 -0.282 0.000 1.094 51 I CA 1.097 62.161 61.300 -0.394 0.000 1.393 51 I CB -1.139 36.427 38.000 -0.722 0.000 1.078 51 I HN 0.268 nan 8.210 nan 0.000 0.417 52 F N 0.687 120.525 119.950 -0.188 0.000 2.743 52 F HA 0.221 4.748 4.527 -0.000 0.000 0.297 52 F C 2.443 178.180 175.800 -0.104 0.000 1.131 52 F CA 0.134 58.027 58.000 -0.179 0.000 1.426 52 F CB -1.643 37.227 39.000 -0.217 0.000 1.116 52 F HN 0.001 nan 8.300 nan 0.000 0.583 53 G N 0.206 109.037 108.800 0.053 0.000 2.498 53 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 53 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 53 G C 1.401 176.311 174.900 0.016 0.000 1.119 53 G CA 0.516 45.630 45.100 0.023 0.000 0.766 53 G HN 0.410 nan 8.290 nan 0.000 0.552 54 E N -0.098 120.107 120.200 0.008 0.000 2.442 54 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 54 E C 0.660 177.257 176.600 -0.006 0.000 1.030 54 E CA -0.130 56.270 56.400 -0.000 0.000 0.869 54 E CB 0.155 29.850 29.700 -0.008 0.000 0.857 54 E HN 0.194 nan 8.360 nan 0.000 0.505 55 Q N 1.139 120.946 119.800 0.012 0.000 2.465 55 Q HA 0.026 4.366 4.340 -0.000 0.000 0.237 55 Q C 0.313 176.277 176.000 -0.060 0.000 1.288 55 Q CA 0.587 56.374 55.803 -0.025 0.000 0.888 55 Q CB 0.651 29.378 28.738 -0.018 0.000 1.570 55 Q HN 0.047 nan 8.270 nan 0.000 0.532 56 T N 0.935 115.425 114.554 -0.106 0.000 2.985 56 T HA 0.189 4.539 4.350 -0.000 0.000 0.254 56 T C -0.065 174.469 174.700 -0.277 0.000 1.021 56 T CA 0.389 62.414 62.100 -0.124 0.000 0.957 56 T CB 0.493 69.316 68.868 -0.074 0.000 1.047 56 T HN 0.260 nan 8.240 nan 0.000 0.511 57 K N 0.204 120.378 120.400 -0.377 0.000 2.509 57 K HA 0.553 4.873 4.320 -0.000 0.000 0.266 57 K C -1.526 174.871 176.600 -0.338 0.000 0.987 57 K CA -0.815 55.042 56.287 -0.718 0.000 0.868 57 K CB 2.038 33.950 32.500 -0.981 0.000 1.421 57 K HN -0.061 nan 8.250 nan 0.000 0.444 58 L N 3.468 124.579 121.223 -0.186 0.000 2.385 58 L HA 0.200 4.540 4.340 -0.000 0.000 0.285 58 L C -0.572 176.226 176.870 -0.120 0.000 1.125 58 L CA 0.395 55.070 54.840 -0.274 0.000 0.890 58 L CB -0.205 41.490 42.059 -0.607 0.000 1.251 58 L HN 0.576 nan 8.230 nan 0.000 0.445 59 Q N 2.758 122.530 119.800 -0.047 0.000 2.702 59 Q HA 0.465 4.805 4.340 -0.000 0.000 0.289 59 Q C -2.904 173.152 176.000 0.094 0.000 0.923 59 Q CA -2.187 53.666 55.803 0.084 0.000 0.787 59 Q CB 0.788 29.550 28.738 0.040 0.000 1.476 59 Q HN 0.024 nan 8.270 nan 0.000 0.402 60 P HA -0.108 nan 4.420 nan 0.000 0.260 60 P C -0.594 176.740 177.300 0.057 0.000 1.172 60 P CA 0.506 63.662 63.100 0.092 0.000 0.760 60 P CB 0.303 32.053 31.700 0.083 0.000 0.773 61 M N 6.594 126.226 119.600 0.054 0.000 2.290 61 M HA 0.035 4.515 4.480 -0.000 0.000 0.356 61 M C -1.986 174.345 176.300 0.052 0.000 1.448 61 M CA -1.156 54.173 55.300 0.047 0.000 0.993 61 M CB -0.011 32.625 32.600 0.061 0.000 1.934 61 M HN 0.197 nan 8.290 nan 0.000 0.461 62 P HA -0.101 nan 4.420 nan 0.000 0.267 62 P C 0.052 177.380 177.300 0.046 0.000 1.195 62 P CA -0.014 63.109 63.100 0.038 0.000 0.773 62 P CB 0.434 32.151 31.700 0.029 0.000 0.837 63 Q N 1.726 121.551 119.800 0.041 0.000 2.096 63 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 63 Q C 1.443 177.469 176.000 0.044 0.000 0.982 63 Q CA 1.997 57.826 55.803 0.043 0.000 0.850 63 Q CB -0.530 28.229 28.738 0.036 0.000 0.901 63 Q HN 0.671 nan 8.270 nan 0.000 0.422 64 D N -1.263 119.159 120.400 0.036 0.000 2.289 64 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 64 D C 1.828 178.151 176.300 0.038 0.000 0.966 64 D CA 1.093 55.112 54.000 0.032 0.000 0.868 64 D CB -0.047 40.767 40.800 0.024 0.000 0.943 64 D HN 0.107 nan 8.370 nan 0.000 0.514 65 R N 1.183 121.711 120.500 0.047 0.000 2.119 65 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 65 R C 2.309 178.677 176.300 0.114 0.000 1.088 65 R CA 1.122 57.257 56.100 0.059 0.000 0.984 65 R CB -1.563 28.760 30.300 0.039 0.000 0.884 65 R HN 0.295 nan 8.270 nan 0.000 0.447 66 Q N -0.195 119.673 119.800 0.115 0.000 2.135 66 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 66 Q C 2.567 178.659 176.000 0.153 0.000 0.981 66 Q CA 1.689 57.591 55.803 0.164 0.000 0.856 66 Q CB -0.249 28.561 28.738 0.120 0.000 0.902 66 Q HN 0.681 nan 8.270 nan 0.000 0.425 67 A N 1.176 124.045 122.820 0.080 0.000 1.873 67 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 67 A C 2.367 179.940 177.584 -0.018 0.000 1.186 67 A CA 1.939 53.991 52.037 0.026 0.000 0.616 67 A CB -0.873 18.135 19.000 0.013 0.000 0.823 67 A HN 0.405 nan 8.150 nan 0.000 0.442 68 R N -1.054 119.448 120.500 0.004 0.000 2.075 68 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 68 R C 2.230 178.499 176.300 -0.051 0.000 1.126 68 R CA 1.487 57.555 56.100 -0.054 0.000 0.963 68 R CB -1.918 28.372 30.300 -0.017 0.000 0.858 68 R HN 0.895 nan 8.270 nan 0.000 0.435 69 W N 1.392 122.613 121.300 -0.131 0.000 2.338 69 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 69 W C 1.915 178.352 176.519 -0.136 0.000 1.212 69 W CA 2.033 59.302 57.345 -0.126 0.000 1.264 69 W CB -0.093 29.350 29.460 -0.029 0.000 1.142 69 W HN 0.363 nan 8.180 nan 0.000 0.512 70 K N 1.150 121.445 120.400 -0.176 0.000 2.057 70 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 70 K C 2.208 178.545 176.600 -0.439 0.000 1.049 70 K CA 2.287 58.392 56.287 -0.305 0.000 0.931 70 K CB -0.210 32.223 32.500 -0.111 0.000 0.714 70 K HN 0.290 nan 8.250 nan 0.000 0.440 71 K N -0.409 119.697 120.400 -0.490 0.000 2.166 71 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 71 K C 1.693 177.551 176.600 -1.237 0.000 1.052 71 K CA 0.586 56.430 56.287 -0.738 0.000 0.969 71 K CB -0.016 32.083 32.500 -0.667 0.000 0.761 71 K HN -0.025 nan 8.250 nan 0.000 0.459 72 E N 0.965 120.529 120.200 -1.061 0.000 2.085 72 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 72 E C 1.983 178.240 176.600 -0.571 0.000 0.994 72 E CA 1.252 57.163 56.400 -0.815 0.000 0.801 72 E CB -0.161 29.273 29.700 -0.442 0.000 0.743 72 E HN 0.325 nan 8.360 nan 0.000 0.453 73 I N 1.689 121.829 120.570 -0.717 0.000 2.439 73 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 73 I C 1.961 177.769 176.117 -0.515 0.000 1.139 73 I CA 1.178 62.026 61.300 -0.753 0.000 1.438 73 I CB -0.097 37.136 38.000 -1.279 0.000 1.085 73 I HN -0.022 nan 8.210 nan 0.000 0.427 74 D N -0.167 119.948 120.400 -0.474 0.000 2.084 74 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 74 D C 1.988 178.249 176.300 -0.064 0.000 0.990 74 D CA 1.459 55.295 54.000 -0.273 0.000 0.826 74 D CB -0.183 40.448 40.800 -0.282 0.000 0.971 74 D HN 0.348 nan 8.370 nan 0.000 0.453 75 W N 0.712 121.931 121.300 -0.136 0.000 2.302 75 W HA -0.199 4.461 4.660 -0.000 0.000 0.320 75 W C 2.378 178.839 176.519 -0.098 0.000 1.241 75 W CA 0.165 57.457 57.345 -0.088 0.000 1.264 75 W CB -1.394 27.913 29.460 -0.255 0.000 1.154 75 W HN 0.123 nan 8.180 nan 0.000 0.483 76 L N -0.734 120.503 121.223 0.023 0.000 2.046 76 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 76 L C 2.344 179.198 176.870 -0.027 0.000 1.077 76 L CA 1.473 56.284 54.840 -0.050 0.000 0.747 76 L CB -1.727 40.247 42.059 -0.141 0.000 0.896 76 L HN -0.082 nan 8.230 nan 0.000 0.432 77 L N -1.136 120.028 121.223 -0.098 0.000 2.291 77 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 77 L C 2.491 179.369 176.870 0.013 0.000 1.120 77 L CA 1.057 55.844 54.840 -0.088 0.000 0.799 77 L CB -0.750 41.196 42.059 -0.187 0.000 0.925 77 L HN 0.222 nan 8.230 nan 0.000 0.446 78 S N -0.787 114.963 115.700 0.084 0.000 2.374 78 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 78 S C 2.077 176.755 174.600 0.130 0.000 1.037 78 S CA 1.453 59.720 58.200 0.111 0.000 1.024 78 S CB -0.861 62.461 63.200 0.203 0.000 0.861 78 S HN 0.327 nan 8.310 nan 0.000 0.456 79 V N 2.761 122.786 119.914 0.184 0.000 2.357 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.257 79 V C 2.934 179.106 176.094 0.131 0.000 1.082 79 V CA 2.220 64.634 62.300 0.190 0.000 1.078 79 V CB -2.435 29.469 31.823 0.135 0.000 0.663 79 V HN 0.828 nan 8.190 nan 0.000 0.455 80 T N -1.459 113.135 114.554 0.067 0.000 2.788 80 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 80 T C 1.536 176.227 174.700 -0.015 0.000 1.044 80 T CA 1.744 63.864 62.100 0.033 0.000 1.139 80 T CB -0.595 68.288 68.868 0.026 0.000 0.867 80 T HN 0.500 nan 8.240 nan 0.000 0.454 81 D N 1.028 121.371 120.400 -0.094 0.000 2.221 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 81 D C 1.757 177.866 176.300 -0.319 0.000 0.982 81 D CA 1.092 54.951 54.000 -0.235 0.000 0.857 81 D CB -0.344 40.252 40.800 -0.339 0.000 0.934 81 D HN 0.674 nan 8.370 nan 0.000 0.475 82 H N -0.642 118.433 119.070 0.009 0.000 2.551 82 H HA 0.224 4.780 4.556 -0.000 0.000 0.271 82 H C 0.649 175.978 175.328 0.001 0.000 0.984 82 H CA -0.114 55.933 56.048 -0.001 0.000 1.164 82 H CB 0.946 30.697 29.762 -0.018 0.000 1.437 82 H HN 0.137 nan 8.280 nan 0.000 0.550 83 I N 3.024 123.645 120.570 0.086 0.000 2.379 83 I HA 0.056 4.225 4.170 -0.000 0.000 0.290 83 I C 0.303 176.450 176.117 0.051 0.000 1.063 83 I CA -0.289 61.049 61.300 0.063 0.000 1.351 83 I CB 0.866 38.898 38.000 0.054 0.000 1.410 83 I HN -0.140 nan 8.210 nan 0.000 0.505 84 V N 2.162 122.109 119.914 0.055 0.000 3.102 84 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 84 V C -0.625 175.520 176.094 0.085 0.000 1.135 84 V CA -0.960 61.381 62.300 0.068 0.000 1.022 84 V CB 1.942 33.815 31.823 0.082 0.000 1.056 84 V HN 0.600 nan 8.190 nan 0.000 0.436 85 E N 1.067 121.327 120.200 0.099 0.000 2.175 85 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 85 E C -1.767 174.951 176.600 0.196 0.000 0.969 85 E CA -0.499 55.972 56.400 0.117 0.000 0.796 85 E CB 1.722 31.467 29.700 0.074 0.000 1.104 85 E HN 0.630 nan 8.360 nan 0.000 0.395 86 F N 5.921 125.879 119.950 0.013 0.000 2.366 86 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 86 F C -0.978 174.828 175.800 0.010 0.000 1.096 86 F CA -0.853 57.154 58.000 0.012 0.000 1.060 86 F CB 0.485 39.492 39.000 0.012 0.000 1.282 86 F HN 0.195 nan 8.300 nan 0.000 0.450 87 V N 3.812 123.595 119.914 -0.219 0.000 3.001 87 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 87 V C -2.918 173.021 176.094 -0.259 0.000 1.099 87 V CA -2.932 59.252 62.300 -0.193 0.000 0.989 87 V CB 1.815 33.595 31.823 -0.072 0.000 1.040 87 V HN 0.468 nan 8.190 nan 0.000 0.434 88 P HA 0.542 nan 4.420 nan 0.000 0.274 88 P C -0.437 176.798 177.300 -0.108 0.000 1.231 88 P CA 0.243 63.247 63.100 -0.159 0.000 0.790 88 P CB 1.234 32.868 31.700 -0.108 0.000 0.951 89 S N 0.524 116.169 115.700 -0.092 0.000 2.757 89 S HA 0.491 4.961 4.470 -0.000 0.000 0.285 89 S C -1.658 172.915 174.600 -0.045 0.000 1.196 89 S CA -0.492 57.673 58.200 -0.059 0.000 0.856 89 S CB 0.949 64.117 63.200 -0.053 0.000 1.212 89 S HN 0.430 nan 8.310 nan 0.000 0.516 90 Q N 0.419 120.201 119.800 -0.030 0.000 2.495 90 Q HA 0.621 4.961 4.340 -0.000 0.000 0.287 90 Q C -1.838 174.153 176.000 -0.015 0.000 1.078 90 Q CA -0.655 55.135 55.803 -0.022 0.000 0.793 90 Q CB 2.350 31.077 28.738 -0.017 0.000 1.459 90 Q HN 0.539 nan 8.270 nan 0.000 0.422 91 Q N 0.798 120.591 119.800 -0.010 0.000 2.364 91 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 91 Q C -1.816 174.182 176.000 -0.004 0.000 0.956 91 Q CA -0.220 55.579 55.803 -0.006 0.000 0.924 91 Q CB 2.302 31.038 28.738 -0.005 0.000 1.413 91 Q HN 0.731 nan 8.270 nan 0.000 0.418 92 T N 1.769 116.322 114.554 -0.002 0.000 2.856 92 T HA 0.475 4.824 4.350 -0.000 0.000 0.283 92 T C 0.105 174.805 174.700 0.000 0.000 1.008 92 T CA -0.514 61.585 62.100 -0.001 0.000 0.997 92 T CB 1.509 70.376 68.868 -0.002 0.000 0.992 92 T HN 0.635 nan 8.240 nan 0.000 0.454 93 S N 1.518 117.219 115.700 0.001 0.000 2.681 93 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 93 S C 1.943 176.544 174.600 0.002 0.000 1.209 93 S CA -0.107 58.094 58.200 0.002 0.000 0.988 93 S CB 0.471 63.672 63.200 0.002 0.000 1.006 93 S HN 0.853 nan 8.310 nan 0.000 0.558 94 K N -0.361 120.040 120.400 0.002 0.000 2.113 94 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 94 K C 2.023 178.624 176.600 0.002 0.000 1.047 94 K CA 2.503 58.791 56.287 0.002 0.000 0.928 94 K CB -2.274 30.228 32.500 0.002 0.000 0.716 94 K HN 0.944 nan 8.250 nan 0.000 0.446 95 D N -1.576 118.824 120.400 0.001 0.000 2.317 95 D HA 0.318 4.958 4.640 -0.000 0.000 0.211 95 D C 1.607 177.908 176.300 0.001 0.000 0.966 95 D CA 1.311 55.311 54.000 0.001 0.000 0.876 95 D CB -0.337 40.463 40.800 0.001 0.000 0.927 95 D HN 1.362 nan 8.370 nan 0.000 0.519 96 G N -1.141 107.659 108.800 0.001 0.000 2.138 96 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.193 96 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.193 96 G C 0.286 175.185 174.900 -0.001 0.000 0.998 96 G CA 0.093 45.193 45.100 -0.000 0.000 0.668 96 G HN 1.039 nan 8.290 nan 0.000 0.516 97 V N 0.847 120.760 119.914 -0.000 0.000 2.385 97 V HA 0.485 4.605 4.120 -0.000 0.000 0.269 97 V C 1.201 177.294 176.094 -0.002 0.000 1.043 97 V CA -0.554 61.745 62.300 -0.001 0.000 0.906 97 V CB 1.126 32.949 31.823 -0.000 0.000 0.995 97 V HN 0.615 nan 8.190 nan 0.000 0.467 98 C N 5.761 125.059 119.300 -0.003 0.000 2.415 98 C HA 0.675 5.135 4.460 -0.000 0.000 0.369 98 C C 0.734 175.721 174.990 -0.005 0.000 1.279 98 C CA 0.131 59.146 59.018 -0.004 0.000 1.886 98 C CB -0.183 27.554 27.740 -0.005 0.000 2.468 98 C HN 1.055 nan 8.230 nan 0.000 0.553 99 T N 4.014 118.565 114.554 -0.006 0.000 2.848 99 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 99 T C -0.787 173.906 174.700 -0.011 0.000 0.995 99 T CA -0.350 61.746 62.100 -0.006 0.000 0.970 99 T CB 1.183 70.049 68.868 -0.003 0.000 0.976 99 T HN 0.861 nan 8.240 nan 0.000 0.441 100 E N 3.471 123.662 120.200 -0.014 0.000 2.289 100 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 100 E C -0.003 176.580 176.600 -0.028 0.000 1.032 100 E CA -0.507 55.880 56.400 -0.023 0.000 0.854 100 E CB 0.550 30.236 29.700 -0.023 0.000 1.046 100 E HN 0.689 nan 8.360 nan 0.000 0.409 101 I N -0.699 119.845 120.570 -0.043 0.000 3.174 101 I HA 0.503 4.673 4.170 -0.000 0.000 0.313 101 I C -0.833 175.220 176.117 -0.106 0.000 1.155 101 I CA -1.338 59.932 61.300 -0.050 0.000 0.977 101 I CB 1.820 39.803 38.000 -0.028 0.000 1.248 101 I HN 0.269 nan 8.210 nan 0.000 0.453 102 M N 3.001 122.515 119.600 -0.143 0.000 2.300 102 M HA 0.589 5.069 4.480 -0.000 0.000 0.348 102 M C -0.549 175.629 176.300 -0.204 0.000 1.151 102 M CA -0.704 54.388 55.300 -0.347 0.000 1.046 102 M CB 1.595 33.793 32.600 -0.670 0.000 1.647 102 M HN 0.581 nan 8.290 nan 0.000 0.451 103 V N 1.847 121.629 119.914 -0.220 0.000 3.074 103 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 103 V C -0.617 175.508 176.094 0.052 0.000 1.117 103 V CA -0.284 61.993 62.300 -0.038 0.000 1.014 103 V CB 2.756 34.559 31.823 -0.032 0.000 1.057 103 V HN 0.928 nan 8.190 nan 0.000 0.438 104 T N 3.713 118.335 114.554 0.113 0.000 2.863 104 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 104 T C -0.994 173.759 174.700 0.088 0.000 1.009 104 T CA -0.474 61.721 62.100 0.158 0.000 0.989 104 T CB 1.078 70.062 68.868 0.194 0.000 1.004 104 T HN 0.696 nan 8.240 nan 0.000 0.455 105 R N 2.286 122.837 120.500 0.086 0.000 2.535 105 R HA 0.250 4.590 4.340 -0.000 0.000 0.274 105 R C -0.995 175.335 176.300 0.050 0.000 1.090 105 R CA -0.659 55.474 56.100 0.054 0.000 0.930 105 R CB 1.769 32.096 30.300 0.046 0.000 1.223 105 R HN 0.652 nan 8.270 nan 0.000 0.441 106 Q N 3.446 123.266 119.800 0.033 0.000 2.286 106 Q HA -0.011 4.329 4.340 -0.000 0.000 0.290 106 Q C -0.213 175.808 176.000 0.035 0.000 1.049 106 Q CA 0.313 56.133 55.803 0.028 0.000 0.923 106 Q CB 0.704 29.451 28.738 0.016 0.000 1.183 106 Q HN 0.411 nan 8.270 nan 0.000 0.383 107 R N 2.649 123.173 120.500 0.040 0.000 2.638 107 R HA -0.086 4.254 4.340 -0.000 0.000 0.268 107 R C 1.148 177.469 176.300 0.035 0.000 1.006 107 R CA 0.831 56.955 56.100 0.041 0.000 1.088 107 R CB 0.194 30.520 30.300 0.043 0.000 0.950 107 R HN 0.937 nan 8.270 nan 0.000 0.419 108 G N 2.689 111.509 108.800 0.033 0.000 2.505 108 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 108 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 108 G C 0.795 175.713 174.900 0.030 0.000 1.145 108 G CA 1.186 46.304 45.100 0.029 0.000 0.761 108 G HN 0.907 nan 8.290 nan 0.000 0.571 109 D N 0.114 120.533 120.400 0.033 0.000 2.355 109 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 109 D C 2.042 178.365 176.300 0.040 0.000 1.004 109 D CA 0.147 54.167 54.000 0.034 0.000 0.880 109 D CB -0.245 40.576 40.800 0.035 0.000 0.911 109 D HN 0.432 nan 8.370 nan 0.000 0.528 110 L N -0.278 120.969 121.223 0.039 0.000 2.590 110 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 110 L C 2.278 179.170 176.870 0.038 0.000 1.099 110 L CA -0.132 54.734 54.840 0.043 0.000 0.872 110 L CB 0.237 42.321 42.059 0.042 0.000 1.088 110 L HN 0.002 nan 8.230 nan 0.000 0.479 111 L N -0.280 120.962 121.223 0.032 0.000 2.056 111 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 111 L C 2.302 179.188 176.870 0.028 0.000 1.078 111 L CA 1.464 56.321 54.840 0.027 0.000 0.749 111 L CB 0.110 42.183 42.059 0.024 0.000 0.901 111 L HN 0.356 nan 8.230 nan 0.000 0.433 112 M N -1.246 118.372 119.600 0.029 0.000 2.556 112 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 112 M C 1.920 178.240 176.300 0.032 0.000 1.163 112 M CA 0.733 56.049 55.300 0.027 0.000 1.186 112 M CB -1.258 31.356 32.600 0.023 0.000 1.321 112 M HN 0.195 nan 8.290 nan 0.000 0.485 113 N N 1.243 119.966 118.700 0.037 0.000 2.080 113 N HA -0.061 4.679 4.740 -0.000 0.000 0.189 113 N C 1.830 177.377 175.510 0.062 0.000 1.036 113 N CA 1.213 54.289 53.050 0.043 0.000 0.846 113 N CB -0.174 38.340 38.487 0.045 0.000 1.015 113 N HN 0.194 nan 8.380 nan 0.000 0.423 114 I N 1.722 122.338 120.570 0.078 0.000 2.118 114 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 114 I C -0.635 175.545 176.117 0.105 0.000 1.070 114 I CA 1.679 63.047 61.300 0.113 0.000 1.327 114 I CB -2.273 35.783 38.000 0.093 0.000 1.034 114 I HN 0.073 nan 8.210 nan 0.000 0.405 115 P HA -0.107 nan 4.420 nan 0.000 0.215 115 P C 1.653 178.984 177.300 0.053 0.000 1.153 115 P CA 1.897 65.032 63.100 0.058 0.000 0.853 115 P CB -0.059 31.665 31.700 0.040 0.000 0.788 116 A N -0.752 122.092 122.820 0.040 0.000 1.933 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 116 A C 2.214 179.800 177.584 0.003 0.000 1.175 116 A CA 1.385 53.434 52.037 0.021 0.000 0.628 116 A CB -1.622 17.387 19.000 0.014 0.000 0.814 116 A HN 0.132 nan 8.150 nan 0.000 0.444 117 L N -1.417 119.806 121.223 0.000 0.000 2.109 117 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 117 L C 2.771 179.598 176.870 -0.073 0.000 1.086 117 L CA 0.789 55.564 54.840 -0.109 0.000 0.760 117 L CB -0.327 41.628 42.059 -0.173 0.000 0.910 117 L HN 0.309 nan 8.230 nan 0.000 0.437 118 R N -0.213 120.347 120.500 0.100 0.000 2.189 118 R HA -0.113 4.227 4.340 -0.000 0.000 0.223 118 R C 2.170 178.527 176.300 0.096 0.000 1.092 118 R CA 0.632 56.831 56.100 0.166 0.000 0.989 118 R CB -0.021 30.381 30.300 0.170 0.000 0.876 118 R HN 0.192 nan 8.270 nan 0.000 0.457 119 K N 1.009 121.440 120.400 0.053 0.000 2.167 119 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 119 K C 2.019 178.635 176.600 0.026 0.000 1.052 119 K CA 0.743 57.053 56.287 0.039 0.000 0.956 119 K CB 0.063 32.579 32.500 0.026 0.000 0.735 119 K HN 0.177 nan 8.250 nan 0.000 0.451 120 L N 0.710 121.933 121.223 -0.000 0.000 2.109 120 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 120 L C 2.364 179.238 176.870 0.005 0.000 1.086 120 L CA 1.021 55.850 54.840 -0.019 0.000 0.760 120 L CB -0.629 41.394 42.059 -0.061 0.000 0.910 120 L HN 0.187 nan 8.230 nan 0.000 0.437 121 D N 1.050 121.476 120.400 0.044 0.000 2.106 121 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 121 D C 2.061 178.450 176.300 0.148 0.000 0.997 121 D CA 1.938 56.037 54.000 0.164 0.000 0.834 121 D CB 0.274 41.275 40.800 0.336 0.000 0.956 121 D HN 0.275 nan 8.370 nan 0.000 0.448 122 A N -0.108 122.786 122.820 0.124 0.000 2.066 122 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 122 A C 2.333 179.958 177.584 0.068 0.000 1.157 122 A CA 1.020 53.122 52.037 0.108 0.000 0.670 122 A CB -0.456 18.600 19.000 0.093 0.000 0.804 122 A HN 0.334 nan 8.150 nan 0.000 0.453 123 M N -0.779 118.847 119.600 0.044 0.000 2.156 123 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 123 M C 1.865 178.173 176.300 0.012 0.000 1.067 123 M CA 1.162 56.477 55.300 0.024 0.000 1.131 123 M CB -0.205 32.400 32.600 0.008 0.000 1.368 123 M HN 0.426 nan 8.290 nan 0.000 0.416 124 L N -0.369 120.851 121.223 -0.006 0.000 1.976 124 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 124 L C 2.301 179.155 176.870 -0.026 0.000 1.071 124 L CA 1.417 56.230 54.840 -0.045 0.000 0.746 124 L CB -0.649 41.341 42.059 -0.116 0.000 0.890 124 L HN 0.281 nan 8.230 nan 0.000 0.432 125 I N 0.381 120.953 120.570 0.002 0.000 2.315 125 I HA -0.343 3.827 4.170 -0.000 0.000 0.251 125 I C 2.105 178.254 176.117 0.054 0.000 1.125 125 I CA 2.008 63.328 61.300 0.034 0.000 1.392 125 I CB -0.177 37.885 38.000 0.104 0.000 1.065 125 I HN 0.430 nan 8.210 nan 0.000 0.424 126 D N -1.324 119.108 120.400 0.053 0.000 2.327 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 126 D C 1.924 178.255 176.300 0.050 0.000 0.989 126 D CA 0.777 54.809 54.000 0.054 0.000 0.873 126 D CB 0.083 40.913 40.800 0.050 0.000 0.955 126 D HN 0.046 nan 8.370 nan 0.000 0.515 127 T N 0.437 115.021 114.554 0.050 0.000 2.665 127 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 127 T C 1.821 176.607 174.700 0.143 0.000 1.035 127 T CA 1.282 63.422 62.100 0.067 0.000 1.151 127 T CB -0.352 68.555 68.868 0.065 0.000 0.862 127 T HN 0.197 nan 8.240 nan 0.000 0.438 128 L N 0.398 121.712 121.223 0.151 0.000 2.191 128 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 128 L C 2.212 179.210 176.870 0.214 0.000 1.103 128 L CA 1.191 56.166 54.840 0.226 0.000 0.769 128 L CB -0.455 41.664 42.059 0.100 0.000 0.908 128 L HN 0.217 nan 8.230 nan 0.000 0.438 129 D N -0.252 120.220 120.400 0.120 0.000 2.269 129 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 129 D C 1.540 177.874 176.300 0.056 0.000 0.963 129 D CA 0.709 54.763 54.000 0.090 0.000 0.864 129 D CB -0.068 40.770 40.800 0.062 0.000 0.936 129 D HN 0.322 nan 8.370 nan 0.000 0.505 130 N N -0.644 118.050 118.700 -0.011 0.000 2.575 130 N HA -0.025 4.715 4.740 -0.000 0.000 0.192 130 N C 0.143 175.487 175.510 -0.277 0.000 1.200 130 N CA 0.045 53.004 53.050 -0.152 0.000 0.897 130 N CB 0.166 38.501 38.487 -0.254 0.000 0.990 130 N HN 0.203 nan 8.380 nan 0.000 0.449 131 F N 0.877 120.867 119.950 0.066 0.000 2.678 131 F HA 0.198 4.725 4.527 -0.000 0.000 0.305 131 F C 1.565 177.391 175.800 0.043 0.000 1.090 131 F CA -0.558 57.486 58.000 0.074 0.000 1.272 131 F CB 0.014 39.088 39.000 0.124 0.000 1.060 131 F HN -0.082 nan 8.300 nan 0.000 0.576 132 R N 1.561 122.149 120.500 0.147 0.000 2.638 132 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 132 R C 1.053 177.401 176.300 0.080 0.000 1.006 132 R CA 0.348 56.505 56.100 0.095 0.000 1.088 132 R CB -1.376 28.960 30.300 0.060 0.000 0.950 132 R HN 0.744 nan 8.270 nan 0.000 0.419 133 G N -0.167 108.677 108.800 0.074 0.000 2.584 133 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.229 133 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.229 133 G C 0.051 175.012 174.900 0.103 0.000 1.320 133 G CA 0.166 45.312 45.100 0.076 0.000 0.891 133 G HN 1.530 nan 8.290 nan 0.000 0.573 134 H N 1.697 120.758 119.070 -0.015 0.000 2.886 134 H HA 0.303 4.859 4.556 -0.000 0.000 0.329 134 H C -0.244 175.052 175.328 -0.054 0.000 1.044 134 H CA 0.172 56.198 56.048 -0.038 0.000 1.456 134 H CB 0.084 29.826 29.762 -0.033 0.000 1.464 134 H HN 0.421 nan 8.280 nan 0.000 0.573 135 N N 4.174 122.604 118.700 -0.450 0.000 2.296 135 N HA 0.029 4.769 4.740 -0.000 0.000 0.294 135 N C 0.388 175.461 175.510 -0.728 0.000 1.033 135 N CA -0.564 52.129 53.050 -0.594 0.000 0.839 135 N CB 1.818 39.806 38.487 -0.830 0.000 1.395 135 N HN 0.713 nan 8.380 nan 0.000 0.479 136 E N 0.503 120.427 120.200 -0.460 0.000 2.265 136 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 136 E C 0.057 176.703 176.600 0.077 0.000 0.996 136 E CA 1.018 57.299 56.400 -0.198 0.000 0.832 136 E CB -0.036 29.657 29.700 -0.012 0.000 0.756 136 E HN 0.529 nan 8.360 nan 0.000 0.491 137 F N -0.403 119.586 119.950 0.064 0.000 2.397 137 F HA 0.510 5.037 4.527 -0.000 0.000 0.331 137 F C -0.313 175.592 175.800 0.175 0.000 1.090 137 F CA -1.565 56.455 58.000 0.034 0.000 1.065 137 F CB 0.353 39.241 39.000 -0.186 0.000 1.184 137 F HN -0.140 nan 8.300 nan 0.000 0.499 138 W N 1.702 122.997 121.300 -0.009 0.000 2.975 138 W HA 0.742 5.401 4.660 -0.000 0.000 0.342 138 W C -2.511 173.940 176.519 -0.112 0.000 1.168 138 W CA -1.823 55.512 57.345 -0.017 0.000 1.141 138 W CB 0.656 30.112 29.460 -0.007 0.000 1.445 138 W HN 0.539 nan 8.180 nan 0.000 0.560 139 Y N 1.332 121.766 120.300 0.222 0.000 2.420 139 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 139 Y C 0.006 175.982 175.900 0.128 0.000 1.094 139 Y CA -1.024 57.131 58.100 0.092 0.000 1.126 139 Y CB 1.947 40.463 38.460 0.094 0.000 1.217 139 Y HN 0.288 nan 8.280 nan 0.000 0.462 140 V N 1.938 121.965 119.914 0.189 0.000 2.769 140 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 140 V C 0.056 176.236 176.094 0.143 0.000 1.061 140 V CA -1.069 61.331 62.300 0.166 0.000 0.931 140 V CB 1.611 33.495 31.823 0.103 0.000 1.010 140 V HN 0.989 nan 8.190 nan 0.000 0.433 141 S N 3.014 118.792 115.700 0.130 0.000 2.546 141 S HA 0.109 4.579 4.470 -0.000 0.000 0.290 141 S C 1.324 175.985 174.600 0.101 0.000 1.262 141 S CA 0.474 58.740 58.200 0.110 0.000 1.083 141 S CB -0.101 63.156 63.200 0.095 0.000 0.859 141 S HN 0.870 nan 8.310 nan 0.000 0.495 142 R N 1.774 122.342 120.500 0.113 0.000 2.091 142 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 142 R C -0.386 175.980 176.300 0.110 0.000 1.136 142 R CA 1.762 57.937 56.100 0.124 0.000 0.959 142 R CB -0.219 30.186 30.300 0.176 0.000 0.856 142 R HN 0.545 nan 8.270 nan 0.000 0.437 143 D N 1.483 121.944 120.400 0.101 0.000 2.561 143 D HA 0.072 4.711 4.640 -0.000 0.000 0.232 143 D C -0.165 176.169 176.300 0.057 0.000 1.198 143 D CA 0.229 54.273 54.000 0.072 0.000 0.826 143 D CB 0.684 41.525 40.800 0.067 0.000 0.992 143 D HN 0.387 nan 8.370 nan 0.000 0.490 144 S N -1.188 114.549 115.700 0.060 0.000 2.730 144 S HA 0.492 4.962 4.470 -0.000 0.000 0.284 144 S C 1.440 176.066 174.600 0.044 0.000 1.153 144 S CA -0.264 57.968 58.200 0.053 0.000 0.995 144 S CB 1.700 64.939 63.200 0.064 0.000 1.058 144 S HN 0.138 nan 8.310 nan 0.000 0.552 145 E N 0.482 120.706 120.200 0.040 0.000 2.031 145 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 145 E C 2.360 178.981 176.600 0.036 0.000 0.994 145 E CA 2.179 58.598 56.400 0.033 0.000 0.800 145 E CB -2.136 27.582 29.700 0.030 0.000 0.752 145 E HN 0.997 nan 8.360 nan 0.000 0.447 146 E N 0.395 120.624 120.200 0.049 0.000 2.068 146 E HA -0.117 4.233 4.350 -0.000 0.000 0.207 146 E C 2.731 179.354 176.600 0.038 0.000 1.032 146 E CA 2.268 58.702 56.400 0.056 0.000 0.839 146 E CB -1.786 27.968 29.700 0.091 0.000 0.758 146 E HN 0.760 nan 8.360 nan 0.000 0.457 147 G N -0.001 108.825 108.800 0.044 0.000 2.491 147 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 147 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 147 G C 2.095 177.007 174.900 0.021 0.000 1.180 147 G CA 3.343 48.463 45.100 0.033 0.000 0.774 147 G HN 0.961 nan 8.290 nan 0.000 0.562 148 Q N -0.862 118.953 119.800 0.025 0.000 2.014 148 Q HA 0.089 4.429 4.340 -0.000 0.000 0.207 148 Q C 2.160 178.164 176.000 0.007 0.000 0.993 148 Q CA 2.870 58.682 55.803 0.016 0.000 0.850 148 Q CB -1.405 27.342 28.738 0.015 0.000 0.916 148 Q HN 1.004 nan 8.270 nan 0.000 0.417 156 N N 1.204 119.889 118.700 -0.026 0.000 2.719 156 N HA 0.362 5.102 4.740 -0.000 0.000 0.207 156 N C 1.169 176.672 175.510 -0.011 0.000 1.551 156 N CA 1.826 54.869 53.050 -0.012 0.000 0.914 156 N CB -1.327 37.169 38.487 0.014 0.000 1.215 156 N HN 0.931 nan 8.380 nan 0.000 0.480 157 D N -0.678 119.676 120.400 -0.077 0.000 2.735 157 D HA 0.349 4.989 4.640 -0.000 0.000 0.267 157 D C 1.588 177.775 176.300 -0.187 0.000 1.081 157 D CA 0.856 54.814 54.000 -0.070 0.000 0.980 157 D CB -0.816 39.934 40.800 -0.084 0.000 1.129 157 D HN 0.841 nan 8.370 nan 0.000 0.459 158 K N 2.165 122.280 120.400 -0.475 0.000 1.985 158 K HA 0.263 4.583 4.320 -0.000 0.000 0.234 158 K C 0.773 176.768 176.600 -1.008 0.000 1.140 158 K CA 0.210 55.763 56.287 -1.223 0.000 1.141 158 K CB -2.103 29.639 32.500 -1.264 0.000 1.165 158 K HN 0.777 nan 8.250 nan 0.000 0.301 159 W N 0.008 121.014 121.300 -0.491 0.000 2.961 159 W HA -0.057 4.603 4.660 -0.000 0.000 0.240 159 W C 0.619 177.115 176.519 -0.038 0.000 1.305 159 W CA 0.256 57.512 57.345 -0.149 0.000 1.465 159 W CB -0.382 29.097 29.460 0.032 0.000 1.135 159 W HN 0.789 nan 8.180 nan 0.000 0.688 160 W N 0.904 121.906 121.300 -0.496 0.000 3.177 160 W HA 0.507 5.167 4.660 -0.000 0.000 0.309 160 W C 0.201 176.605 176.519 -0.192 0.000 1.224 160 W CA -0.682 56.310 57.345 -0.588 0.000 1.718 160 W CB -1.065 27.721 29.460 -1.123 0.000 1.078 160 W HN -0.361 nan 8.180 nan 0.000 0.618 161 L N 2.610 123.633 121.223 -0.333 0.000 2.421 161 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 161 L C -1.965 174.895 176.870 -0.016 0.000 1.122 161 L CA -2.110 52.645 54.840 -0.142 0.000 0.804 161 L CB 0.638 42.546 42.059 -0.251 0.000 1.150 161 L HN -0.397 nan 8.230 nan 0.000 0.457 162 P HA 0.197 nan 4.420 nan 0.000 0.282 162 P C -2.478 174.910 177.300 0.146 0.000 1.262 162 P CA -1.411 61.759 63.100 0.116 0.000 0.773 162 P CB 0.167 31.955 31.700 0.146 0.000 0.879 163 P HA -0.056 nan 4.420 nan 0.000 0.262 163 P C -0.230 176.994 177.300 -0.127 0.000 1.182 163 P CA 0.252 63.336 63.100 -0.026 0.000 0.761 163 P CB 0.142 31.817 31.700 -0.041 0.000 0.795 164 V N 0.111 119.852 119.914 -0.288 0.000 2.732 164 V HA 0.668 4.788 4.120 -0.000 0.000 0.297 164 V C 0.590 176.367 176.094 -0.528 0.000 1.060 164 V CA -0.549 61.399 62.300 -0.587 0.000 1.038 164 V CB 0.008 31.418 31.823 -0.688 0.000 1.003 164 V HN 0.703 nan 8.190 nan 0.000 0.481 165 K N 2.049 121.983 120.400 -0.776 0.000 2.352 165 K HA 0.964 5.284 4.320 -0.000 0.000 0.240 165 K C -0.613 175.347 176.600 -1.065 0.000 1.017 165 K CA -0.097 55.650 56.287 -0.900 0.000 0.851 165 K CB 2.098 34.010 32.500 -0.980 0.000 1.261 165 K HN 1.886 nan 8.250 nan 0.000 0.451 166 V N -2.751 116.690 119.914 -0.788 0.000 3.130 166 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 166 V C -2.979 173.045 176.094 -0.116 0.000 1.158 166 V CA -2.922 59.130 62.300 -0.413 0.000 1.029 166 V CB 1.521 33.223 31.823 -0.202 0.000 1.057 166 V HN 0.668 nan 8.190 nan 0.000 0.436 167 P HA 0.196 nan 4.420 nan 0.000 0.264 167 P C -2.137 175.229 177.300 0.110 0.000 1.183 167 P CA -0.595 62.661 63.100 0.261 0.000 0.763 167 P CB -0.030 31.788 31.700 0.198 0.000 0.807 168 P HA -0.214 nan 4.420 nan 0.000 0.219 168 P C 1.234 178.549 177.300 0.025 0.000 1.151 168 P CA 2.022 65.154 63.100 0.053 0.000 0.850 168 P CB -0.293 31.446 31.700 0.065 0.000 0.784 169 G N -2.134 106.688 108.800 0.036 0.000 3.233 169 G HA2 0.403 4.363 3.960 -0.000 0.000 0.227 169 G HA3 0.403 4.363 3.960 -0.000 0.000 0.227 169 G C 0.652 175.559 174.900 0.012 0.000 1.175 169 G CA 0.288 45.400 45.100 0.021 0.000 0.781 169 G HN 0.583 nan 8.290 nan 0.000 0.542 170 G N -0.603 108.198 108.800 0.002 0.000 2.782 170 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.228 170 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.228 170 G C -0.291 174.620 174.900 0.017 0.000 1.372 170 G CA -0.679 44.415 45.100 -0.010 0.000 0.862 170 G HN 0.282 nan 8.290 nan 0.000 0.547 171 L N -0.161 121.069 121.223 0.013 0.000 2.505 171 L HA 0.673 5.013 4.340 -0.000 0.000 0.226 171 L C 1.413 178.310 176.870 0.045 0.000 1.211 171 L CA -0.070 54.794 54.840 0.040 0.000 0.828 171 L CB 0.827 42.909 42.059 0.038 0.000 1.331 171 L HN 0.748 nan 8.230 nan 0.000 0.513 172 S N -0.343 115.390 115.700 0.054 0.000 2.475 172 S HA 0.404 4.874 4.470 -0.000 0.000 0.298 172 S C 1.121 175.753 174.600 0.053 0.000 1.119 172 S CA 0.068 58.298 58.200 0.050 0.000 1.085 172 S CB 1.668 64.898 63.200 0.051 0.000 1.028 172 S HN 0.625 nan 8.310 nan 0.000 0.489 173 E N 4.177 124.406 120.200 0.050 0.000 2.132 173 E HA -0.248 4.102 4.350 -0.000 0.000 0.218 173 E C -0.926 175.709 176.600 0.058 0.000 1.058 173 E CA 2.586 59.019 56.400 0.056 0.000 0.882 173 E CB -2.829 26.897 29.700 0.043 0.000 0.774 173 E HN 0.637 nan 8.360 nan 0.000 0.467 174 P HA -0.198 nan 4.420 nan 0.000 0.214 174 P C 2.117 179.445 177.300 0.047 0.000 1.163 174 P CA 2.886 66.007 63.100 0.035 0.000 0.889 174 P CB -0.215 31.500 31.700 0.025 0.000 0.790 175 S N -1.018 114.717 115.700 0.060 0.000 2.436 175 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 175 S C 2.148 176.808 174.600 0.099 0.000 1.014 175 S CA 0.571 58.823 58.200 0.085 0.000 0.950 175 S CB -0.730 62.527 63.200 0.094 0.000 0.784 175 S HN -0.022 nan 8.310 nan 0.000 0.504 176 R N 1.283 121.830 120.500 0.079 0.000 2.073 176 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 176 R C 2.824 179.204 176.300 0.134 0.000 1.120 176 R CA 1.384 57.524 56.100 0.067 0.000 0.967 176 R CB -0.650 29.695 30.300 0.074 0.000 0.862 176 R HN 0.495 nan 8.270 nan 0.000 0.436 177 R N 1.074 121.662 120.500 0.147 0.000 2.081 177 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 177 R C 2.115 178.522 176.300 0.180 0.000 1.131 177 R CA 1.622 57.831 56.100 0.182 0.000 0.960 177 R CB -1.389 28.973 30.300 0.104 0.000 0.856 177 R HN 0.344 nan 8.270 nan 0.000 0.436 178 M N 0.493 120.158 119.600 0.108 0.000 2.108 178 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 178 M C 2.165 178.566 176.300 0.168 0.000 1.066 178 M CA 1.831 57.184 55.300 0.088 0.000 1.107 178 M CB -0.465 32.155 32.600 0.034 0.000 1.356 178 M HN 0.426 nan 8.290 nan 0.000 0.406 179 L N -1.469 119.840 121.223 0.144 0.000 2.044 179 L HA -0.231 4.109 4.340 -0.000 0.000 0.205 179 L C 2.391 179.311 176.870 0.084 0.000 1.075 179 L CA 1.250 56.158 54.840 0.114 0.000 0.747 179 L CB -0.996 41.055 42.059 -0.014 0.000 0.903 179 L HN 0.224 nan 8.230 nan 0.000 0.435 180 Y N -0.790 119.577 120.300 0.111 0.000 2.114 180 Y HA -0.387 4.163 4.550 -0.000 0.000 0.282 180 Y C 2.505 178.462 175.900 0.096 0.000 1.165 180 Y CA 1.972 60.122 58.100 0.083 0.000 1.148 180 Y CB -0.392 38.111 38.460 0.071 0.000 0.972 180 Y HN 0.106 nan 8.280 nan 0.000 0.504 181 F N 0.659 120.711 119.950 0.171 0.000 2.269 181 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 181 F C 2.196 178.032 175.800 0.060 0.000 1.082 181 F CA 1.565 59.618 58.000 0.089 0.000 1.360 181 F CB -0.170 38.862 39.000 0.054 0.000 1.041 181 F HN 0.017 nan 8.300 nan 0.000 0.512 182 Q N 0.729 120.636 119.800 0.177 0.000 2.123 182 Q HA -0.076 4.264 4.340 -0.000 0.000 0.196 182 Q C 2.213 178.218 176.000 0.008 0.000 0.958 182 Q CA 1.618 57.474 55.803 0.087 0.000 0.841 182 Q CB -0.245 28.605 28.738 0.185 0.000 0.915 182 Q HN 0.437 nan 8.270 nan 0.000 0.455 183 K N 0.587 121.007 120.400 0.034 0.000 2.044 183 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 183 K C 1.865 178.446 176.600 -0.032 0.000 1.049 183 K CA 2.301 58.589 56.287 0.002 0.000 0.927 183 K CB -0.607 31.914 32.500 0.035 0.000 0.713 183 K HN 0.350 nan 8.250 nan 0.000 0.443 184 D N -0.340 120.028 120.400 -0.053 0.000 2.084 184 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 184 D C 1.907 178.105 176.300 -0.170 0.000 0.990 184 D CA 1.592 55.528 54.000 -0.106 0.000 0.826 184 D CB -1.077 39.642 40.800 -0.134 0.000 0.971 184 D HN 0.345 nan 8.370 nan 0.000 0.453 185 S N -0.776 114.752 115.700 -0.287 0.000 2.372 185 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 185 S C 2.252 176.772 174.600 -0.134 0.000 1.044 185 S CA 2.123 60.166 58.200 -0.262 0.000 1.050 185 S CB -0.467 62.528 63.200 -0.342 0.000 0.901 185 S HN 0.421 nan 8.310 nan 0.000 0.447 186 V N 1.533 121.389 119.914 -0.097 0.000 2.453 186 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 186 V C 2.865 178.926 176.094 -0.055 0.000 1.048 186 V CA 2.041 64.302 62.300 -0.064 0.000 1.049 186 V CB -1.109 30.684 31.823 -0.050 0.000 0.672 186 V HN 0.894 nan 8.190 nan 0.000 0.457 187 T N -2.715 111.807 114.554 -0.053 0.000 3.035 187 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 187 T C 1.717 176.399 174.700 -0.030 0.000 1.109 187 T CA 0.831 62.913 62.100 -0.031 0.000 1.119 187 T CB -0.136 68.718 68.868 -0.023 0.000 0.900 187 T HN 0.374 nan 8.240 nan 0.000 0.503 188 Q N 0.636 120.406 119.800 -0.049 0.000 2.187 188 Q HA 0.120 4.460 4.340 -0.000 0.000 0.199 188 Q C 2.605 178.583 176.000 -0.036 0.000 0.957 188 Q CA 0.791 56.568 55.803 -0.044 0.000 0.857 188 Q CB -0.530 28.172 28.738 -0.059 0.000 0.929 188 Q HN 0.522 nan 8.270 nan 0.000 0.453 189 V N 1.251 121.139 119.914 -0.042 0.000 2.427 189 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 189 V C 2.454 178.529 176.094 -0.031 0.000 1.051 189 V CA 1.802 64.079 62.300 -0.039 0.000 1.048 189 V CB -0.515 31.280 31.823 -0.046 0.000 0.666 189 V HN 0.394 nan 8.190 nan 0.000 0.456 190 Q N 0.702 120.489 119.800 -0.020 0.000 2.119 190 Q HA -0.227 4.113 4.340 -0.000 0.000 0.201 190 Q C 2.421 178.422 176.000 0.001 0.000 0.972 190 Q CA 2.263 58.066 55.803 0.000 0.000 0.847 190 Q CB -0.148 28.611 28.738 0.034 0.000 0.903 190 Q HN 0.674 nan 8.270 nan 0.000 0.433 191 K N 0.446 120.845 120.400 -0.003 0.000 2.057 191 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 191 K C 2.032 178.629 176.600 -0.006 0.000 1.049 191 K CA 1.407 57.694 56.287 -0.001 0.000 0.931 191 K CB -1.305 31.192 32.500 -0.005 0.000 0.714 191 K HN 0.484 nan 8.250 nan 0.000 0.440 192 A N 1.210 124.022 122.820 -0.014 0.000 1.851 192 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 192 A C 2.822 180.395 177.584 -0.018 0.000 1.195 192 A CA 2.723 54.751 52.037 -0.016 0.000 0.622 192 A CB -1.117 17.869 19.000 -0.023 0.000 0.831 192 A HN 1.002 nan 8.150 nan 0.000 0.444 193 A N -1.204 121.599 122.820 -0.027 0.000 1.902 193 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 193 A C 2.303 179.876 177.584 -0.018 0.000 1.181 193 A CA 2.030 54.045 52.037 -0.038 0.000 0.623 193 A CB -0.522 18.447 19.000 -0.053 0.000 0.818 193 A HN 0.576 nan 8.150 nan 0.000 0.443 194 M N -0.549 119.046 119.600 -0.008 0.000 2.279 194 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 194 M C 2.145 178.448 176.300 0.006 0.000 1.062 194 M CA 1.416 56.717 55.300 0.002 0.000 1.099 194 M CB -0.153 32.451 32.600 0.007 0.000 1.394 194 M HN 0.461 nan 8.290 nan 0.000 0.426 195 A N 0.071 122.893 122.820 0.003 0.000 1.929 195 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 195 A C 1.936 179.525 177.584 0.009 0.000 1.176 195 A CA 1.181 53.222 52.037 0.007 0.000 0.628 195 A CB -0.757 18.246 19.000 0.005 0.000 0.816 195 A HN 0.554 nan 8.150 nan 0.000 0.444 196 I N 0.011 120.583 120.570 0.005 0.000 2.286 196 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 196 I C 2.461 178.588 176.117 0.016 0.000 1.104 196 I CA 1.271 62.577 61.300 0.010 0.000 1.397 196 I CB -0.454 37.549 38.000 0.004 0.000 1.072 196 I HN 0.477 nan 8.210 nan 0.000 0.417 197 N N 1.667 120.376 118.700 0.014 0.000 2.149 197 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 197 N C 1.850 177.372 175.510 0.020 0.000 1.019 197 N CA 1.681 54.744 53.050 0.021 0.000 0.857 197 N CB 0.178 38.676 38.487 0.018 0.000 0.997 197 N HN 0.360 nan 8.380 nan 0.000 0.426 198 A N 0.650 123.480 122.820 0.017 0.000 1.898 198 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 198 A C 2.168 179.763 177.584 0.018 0.000 1.183 198 A CA 0.806 52.854 52.037 0.017 0.000 0.622 198 A CB -0.652 18.360 19.000 0.019 0.000 0.824 198 A HN 0.267 nan 8.150 nan 0.000 0.444 199 Q N 0.090 119.902 119.800 0.019 0.000 2.029 199 Q HA -0.175 4.165 4.340 -0.000 0.000 0.209 199 Q C 2.198 178.210 176.000 0.020 0.000 0.999 199 Q CA 2.293 58.108 55.803 0.019 0.000 0.857 199 Q CB -1.173 27.577 28.738 0.020 0.000 0.926 199 Q HN 0.426 nan 8.270 nan 0.000 0.415 200 V N 0.041 119.969 119.914 0.023 0.000 2.343 200 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 200 V C 2.388 178.495 176.094 0.021 0.000 1.051 200 V CA 1.614 63.930 62.300 0.026 0.000 1.036 200 V CB -0.385 31.459 31.823 0.035 0.000 0.654 200 V HN 0.432 nan 8.190 nan 0.000 0.451 201 L N 0.884 122.118 121.223 0.017 0.000 2.043 201 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 201 L C 2.803 179.673 176.870 0.000 0.000 1.075 201 L CA 2.278 57.122 54.840 0.008 0.000 0.752 201 L CB -0.648 41.414 42.059 0.005 0.000 0.891 201 L HN 0.634 nan 8.230 nan 0.000 0.432 202 S N -0.388 115.315 115.700 0.005 0.000 2.474 202 S HA -0.121 4.348 4.470 -0.000 0.000 0.235 202 S C 1.622 176.225 174.600 0.006 0.000 0.997 202 S CA 1.124 59.326 58.200 0.003 0.000 0.949 202 S CB -0.227 62.980 63.200 0.011 0.000 0.766 202 S HN 0.500 nan 8.310 nan 0.000 0.517 203 E N 0.128 120.334 120.200 0.011 0.000 2.465 203 E HA 0.555 4.905 4.350 -0.000 0.000 0.195 203 E C 0.268 176.877 176.600 0.015 0.000 1.028 203 E CA -0.289 56.119 56.400 0.015 0.000 0.899 203 E CB -0.248 29.464 29.700 0.020 0.000 1.032 203 E HN 0.777 nan 8.360 nan 0.000 0.468 204 M N 0.795 120.401 119.600 0.010 0.000 2.423 204 M HA 0.546 5.026 4.480 -0.000 0.000 0.335 204 M C 0.455 176.758 176.300 0.005 0.000 1.177 204 M CA -0.228 55.079 55.300 0.013 0.000 1.038 204 M CB 1.732 34.339 32.600 0.012 0.000 1.641 204 M HN 0.271 nan 8.290 nan 0.000 0.455 205 E N 3.871 124.080 120.200 0.015 0.000 2.415 205 E HA 0.257 4.607 4.350 -0.000 0.000 0.262 205 E C -0.757 175.843 176.600 -0.000 0.000 1.038 205 E CA 0.001 56.408 56.400 0.013 0.000 0.921 205 E CB 0.052 29.767 29.700 0.025 0.000 0.950 205 E HN 0.708 nan 8.360 nan 0.000 0.438 206 I N 3.712 124.275 120.570 -0.012 0.000 2.312 206 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 206 I C -1.915 174.205 176.117 0.005 0.000 1.031 206 I CA -1.860 59.418 61.300 -0.037 0.000 1.293 206 I CB 1.522 39.496 38.000 -0.044 0.000 1.403 206 I HN 0.489 nan 8.210 nan 0.000 0.484 207 P HA 0.130 nan 4.420 nan 0.000 0.271 207 P C 0.762 178.029 177.300 -0.055 0.000 1.226 207 P CA 0.079 63.170 63.100 -0.014 0.000 0.765 207 P CB 0.757 32.463 31.700 0.009 0.000 0.835 208 E N 3.033 123.176 120.200 -0.096 0.000 2.136 208 E HA -0.336 4.014 4.350 -0.000 0.000 0.208 208 E C 2.013 178.518 176.600 -0.159 0.000 1.035 208 E CA 2.560 58.898 56.400 -0.104 0.000 0.838 208 E CB -1.352 28.286 29.700 -0.103 0.000 0.748 208 E HN 0.600 nan 8.360 nan 0.000 0.459 209 S N -0.904 114.592 115.700 -0.340 0.000 2.368 209 S HA -0.293 4.177 4.470 -0.000 0.000 0.226 209 S C 2.062 176.587 174.600 -0.127 0.000 1.044 209 S CA 2.115 60.102 58.200 -0.353 0.000 1.062 209 S CB -0.753 61.959 63.200 -0.812 0.000 0.931 209 S HN 0.786 nan 8.310 nan 0.000 0.440 210 Y N 1.832 122.038 120.300 -0.157 0.000 2.114 210 Y HA -0.051 4.499 4.550 0.000 0.000 0.284 210 Y C 2.092 177.954 175.900 -0.063 0.000 1.143 210 Y CA 1.848 59.909 58.100 -0.065 0.000 1.135 210 Y CB -0.531 37.913 38.460 -0.026 0.000 0.980 210 Y HN 0.333 nan 8.280 nan 0.000 0.499 211 I N 0.224 120.842 120.570 0.080 0.000 2.091 211 I HA -0.380 3.790 4.170 -0.000 0.000 0.239 211 I C 2.111 178.161 176.117 -0.112 0.000 1.061 211 I CA 1.801 63.092 61.300 -0.015 0.000 1.317 211 I CB -0.664 37.354 38.000 0.030 0.000 1.031 211 I HN 0.179 nan 8.210 nan 0.000 0.401 212 D N 0.669 121.013 120.400 -0.093 0.000 2.191 212 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 212 D C 2.243 178.468 176.300 -0.124 0.000 1.003 212 D CA 2.016 55.958 54.000 -0.096 0.000 0.867 212 D CB -0.252 40.494 40.800 -0.089 0.000 0.926 212 D HN 0.438 nan 8.370 nan 0.000 0.450 213 S N -0.767 114.828 115.700 -0.175 0.000 2.593 213 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 213 S C 0.662 175.116 174.600 -0.243 0.000 0.966 213 S CA -0.453 57.632 58.200 -0.192 0.000 0.914 213 S CB 0.077 63.160 63.200 -0.195 0.000 0.776 213 S HN -0.039 nan 8.310 nan 0.000 0.523 214 L N 3.969 125.029 121.223 -0.272 0.000 2.367 214 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 214 L C -1.659 175.114 176.870 -0.161 0.000 1.129 214 L CA -2.010 52.677 54.840 -0.255 0.000 0.839 214 L CB -0.263 41.663 42.059 -0.221 0.000 1.133 214 L HN 0.163 nan 8.230 nan 0.000 0.453 215 P HA 0.119 nan 4.420 nan 0.000 0.272 215 P C 0.461 177.705 177.300 -0.093 0.000 1.248 215 P CA -0.014 63.020 63.100 -0.110 0.000 0.799 215 P CB 0.372 32.006 31.700 -0.109 0.000 0.997 216 K N -0.305 120.051 120.400 -0.074 0.000 2.001 216 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 216 K C 1.413 177.983 176.600 -0.049 0.000 1.048 216 K CA 1.924 58.179 56.287 -0.054 0.000 0.932 216 K CB -1.676 30.798 32.500 -0.043 0.000 0.715 216 K HN 0.904 nan 8.250 nan 0.000 0.437 217 N N -0.336 118.324 118.700 -0.066 0.000 2.384 217 N HA 0.479 5.219 4.740 -0.000 0.000 0.301 217 N C 1.426 176.877 175.510 -0.098 0.000 1.133 217 N CA 0.022 53.037 53.050 -0.058 0.000 0.853 217 N CB 1.226 39.663 38.487 -0.083 0.000 1.241 217 N HN 0.421 nan 8.380 nan 0.000 0.502 218 G N -0.587 108.190 108.800 -0.038 0.000 2.513 218 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 218 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 218 G C 1.999 176.815 174.900 -0.140 0.000 1.160 218 G CA 2.667 47.721 45.100 -0.078 0.000 0.767 218 G HN 1.205 nan 8.290 nan 0.000 0.571 219 R N 0.326 120.605 120.500 -0.368 0.000 2.133 219 R HA 0.152 4.492 4.340 -0.000 0.000 0.247 219 R C 2.825 179.005 176.300 -0.200 0.000 1.151 219 R CA 2.520 58.318 56.100 -0.503 0.000 0.971 219 R CB -1.245 28.688 30.300 -0.612 0.000 0.866 219 R HN 0.739 nan 8.270 nan 0.000 0.447 220 A N -0.085 122.642 122.820 -0.154 0.000 1.903 220 A HA 0.285 4.605 4.320 -0.000 0.000 0.213 220 A C 2.929 180.460 177.584 -0.089 0.000 1.185 220 A CA 1.844 53.818 52.037 -0.105 0.000 0.628 220 A CB -0.906 18.036 19.000 -0.096 0.000 0.830 220 A HN 0.827 nan 8.150 nan 0.000 0.446 221 S N 0.413 116.046 115.700 -0.112 0.000 2.365 221 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 221 S C 1.981 176.546 174.600 -0.057 0.000 1.037 221 S CA 1.929 60.064 58.200 -0.108 0.000 1.060 221 S CB -0.682 62.413 63.200 -0.176 0.000 0.974 221 S HN 0.377 nan 8.310 nan 0.000 0.427 222 L N 0.282 121.488 121.223 -0.028 0.000 2.109 222 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 222 L C 1.364 178.271 176.870 0.062 0.000 1.086 222 L CA 0.507 55.376 54.840 0.048 0.000 0.760 222 L CB -0.847 41.294 42.059 0.137 0.000 0.910 222 L HN 0.737 nan 8.230 nan 0.000 0.437 223 G N -0.580 108.244 108.800 0.040 0.000 2.697 223 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 223 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 223 G C -0.292 174.660 174.900 0.086 0.000 1.179 223 G CA -0.317 44.807 45.100 0.041 0.000 0.765 223 G HN -0.003 nan 8.290 nan 0.000 0.649 224 D N 0.092 120.529 120.400 0.060 0.000 2.116 224 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 224 D C 2.576 178.963 176.300 0.145 0.000 0.998 224 D CA 2.050 56.108 54.000 0.097 0.000 0.836 224 D CB -0.068 40.764 40.800 0.053 0.000 0.951 224 D HN 0.491 nan 8.370 nan 0.000 0.449 225 S N -0.189 115.575 115.700 0.105 0.000 2.348 225 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 225 S C 1.959 176.644 174.600 0.140 0.000 1.033 225 S CA 0.780 59.041 58.200 0.100 0.000 1.010 225 S CB -0.101 63.139 63.200 0.066 0.000 0.891 225 S HN 0.067 nan 8.310 nan 0.000 0.442 226 I N 0.838 121.506 120.570 0.163 0.000 2.286 226 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 226 I C 2.167 178.428 176.117 0.240 0.000 1.115 226 I CA 1.120 62.563 61.300 0.238 0.000 1.392 226 I CB -1.954 36.186 38.000 0.234 0.000 1.065 226 I HN 0.412 nan 8.210 nan 0.000 0.418 227 Y N 2.549 122.895 120.300 0.077 0.000 2.114 227 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 227 Y C 2.781 178.671 175.900 -0.017 0.000 1.143 227 Y CA 3.138 61.247 58.100 0.016 0.000 1.135 227 Y CB -0.636 37.820 38.460 -0.006 0.000 0.980 227 Y HN 0.187 nan 8.280 nan 0.000 0.499 228 K N -0.240 120.185 120.400 0.041 0.000 2.113 228 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 228 K C 2.273 178.858 176.600 -0.025 0.000 1.047 228 K CA 2.066 58.341 56.287 -0.020 0.000 0.928 228 K CB -1.430 31.111 32.500 0.067 0.000 0.716 228 K HN 0.507 nan 8.250 nan 0.000 0.446 229 S N 0.114 115.866 115.700 0.087 0.000 2.357 229 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 229 S C 1.779 176.501 174.600 0.204 0.000 1.031 229 S CA 1.092 59.437 58.200 0.241 0.000 0.982 229 S CB -0.209 63.292 63.200 0.501 0.000 0.853 229 S HN 0.686 nan 8.310 nan 0.000 0.458 230 I N 0.233 120.787 120.570 -0.026 0.000 3.749 230 I HA 0.158 4.327 4.170 -0.000 0.000 0.314 230 I C 1.026 176.872 176.117 -0.451 0.000 1.278 230 I CA 0.795 61.885 61.300 -0.350 0.000 1.158 230 I CB 0.023 37.773 38.000 -0.418 0.000 1.018 230 I HN 0.135 nan 8.210 nan 0.000 0.435 231 T N -0.200 114.141 114.554 -0.355 0.000 2.986 231 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 231 T C 0.775 175.423 174.700 -0.088 0.000 0.964 231 T CA -0.181 61.648 62.100 -0.452 0.000 0.895 231 T CB 0.196 68.462 68.868 -1.005 0.000 1.163 231 T HN 0.413 nan 8.240 nan 0.000 0.517 232 E N 1.039 121.227 120.200 -0.019 0.000 2.416 232 E HA 0.329 4.679 4.350 -0.000 0.000 0.254 232 E C 1.614 178.260 176.600 0.076 0.000 1.241 232 E CA 0.475 56.903 56.400 0.046 0.000 0.969 232 E CB 0.425 30.170 29.700 0.075 0.000 0.999 232 E HN 0.469 nan 8.360 nan 0.000 0.481 233 E N 0.698 120.938 120.200 0.066 0.000 2.005 233 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 233 E C 1.171 177.822 176.600 0.085 0.000 1.010 233 E CA 1.836 58.271 56.400 0.059 0.000 0.825 233 E CB -1.391 28.335 29.700 0.043 0.000 0.769 233 E HN 0.544 nan 8.360 nan 0.000 0.456 234 W N -1.289 120.068 121.300 0.094 0.000 2.160 234 W HA 0.509 5.168 4.660 -0.000 0.000 0.352 234 W C 0.066 176.728 176.519 0.238 0.000 1.288 234 W CA 0.076 57.493 57.345 0.120 0.000 1.279 234 W CB -0.484 29.025 29.460 0.081 0.000 1.181 234 W HN 0.744 nan 8.180 nan 0.000 0.593 235 F N 3.329 123.293 119.950 0.023 0.000 2.911 235 F HA 0.380 4.907 4.527 0.000 0.000 0.349 235 F C -1.330 174.490 175.800 0.033 0.000 1.222 235 F CA -1.250 56.767 58.000 0.027 0.000 1.164 235 F CB 1.229 40.230 39.000 0.001 0.000 1.454 235 F HN 0.498 nan 8.300 nan 0.000 0.616 236 D N 8.601 128.702 120.400 -0.498 0.000 2.481 236 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 236 D C -2.060 173.868 176.300 -0.621 0.000 1.109 236 D CA -2.494 51.287 54.000 -0.366 0.000 0.845 236 D CB 2.605 43.310 40.800 -0.158 0.000 1.160 236 D HN 0.235 nan 8.370 nan 0.000 0.534 237 P HA -0.140 nan 4.420 nan 0.000 0.220 237 P C 0.996 178.262 177.300 -0.056 0.000 1.148 237 P CA 0.669 63.550 63.100 -0.364 0.000 0.803 237 P CB 0.682 32.388 31.700 0.011 0.000 0.782 238 E N 0.950 121.110 120.200 -0.066 0.000 2.031 238 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 238 E C 2.663 179.255 176.600 -0.012 0.000 0.994 238 E CA 2.535 58.927 56.400 -0.013 0.000 0.800 238 E CB -1.348 28.338 29.700 -0.023 0.000 0.752 238 E HN 0.255 nan 8.360 nan 0.000 0.447 239 Q N -0.103 119.666 119.800 -0.052 0.000 2.123 239 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 239 Q C 2.210 178.199 176.000 -0.018 0.000 0.966 239 Q CA 1.514 57.293 55.803 -0.040 0.000 0.845 239 Q CB -1.290 27.418 28.738 -0.050 0.000 0.907 239 Q HN 0.509 nan 8.270 nan 0.000 0.439 240 F N 0.911 120.749 119.950 -0.187 0.000 2.063 240 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 240 F C 2.026 177.818 175.800 -0.013 0.000 1.105 240 F CA 2.232 60.165 58.000 -0.110 0.000 1.215 240 F CB -0.264 38.636 39.000 -0.168 0.000 0.972 240 F HN 0.252 nan 8.300 nan 0.000 0.483 241 L N -0.317 120.888 121.223 -0.031 0.000 2.141 241 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 241 L C 2.703 179.522 176.870 -0.084 0.000 1.094 241 L CA 1.011 55.801 54.840 -0.082 0.000 0.763 241 L CB -0.970 41.165 42.059 0.127 0.000 0.908 241 L HN 0.328 nan 8.230 nan 0.000 0.437 242 A N -0.940 121.850 122.820 -0.050 0.000 2.067 242 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 242 A C 2.179 179.723 177.584 -0.066 0.000 1.158 242 A CA 1.050 53.065 52.037 -0.037 0.000 0.661 242 A CB -0.213 18.772 19.000 -0.024 0.000 0.801 242 A HN 0.264 nan 8.150 nan 0.000 0.452 243 M N -1.003 118.528 119.600 -0.116 0.000 2.447 243 M HA 0.203 4.683 4.480 -0.000 0.000 0.264 243 M C 0.196 176.409 176.300 -0.145 0.000 1.095 243 M CA 0.522 55.750 55.300 -0.121 0.000 1.125 243 M CB -0.963 31.560 32.600 -0.127 0.000 1.389 243 M HN 0.225 nan 8.290 nan 0.000 0.459 244 L N -0.092 121.012 121.223 -0.198 0.000 2.472 244 L HA 0.234 4.574 4.340 -0.000 0.000 0.256 244 L C 0.392 177.206 176.870 -0.094 0.000 1.111 244 L CA -0.161 54.572 54.840 -0.179 0.000 0.800 244 L CB 0.258 42.155 42.059 -0.270 0.000 1.286 244 L HN -0.061 nan 8.230 nan 0.000 0.479 245 D N 0.975 121.331 120.400 -0.074 0.000 2.396 245 D HA 0.190 4.830 4.640 -0.000 0.000 0.225 245 D C -0.123 176.153 176.300 -0.041 0.000 1.121 245 D CA -0.156 53.818 54.000 -0.043 0.000 0.853 245 D CB 0.727 41.507 40.800 -0.033 0.000 1.043 245 D HN 0.204 nan 8.370 nan 0.000 0.500 246 M N 2.435 122.027 119.600 -0.014 0.000 2.484 246 M HA 0.013 4.493 4.480 -0.000 0.000 0.307 246 M C 1.696 178.001 176.300 0.007 0.000 1.149 246 M CA -0.062 55.228 55.300 -0.016 0.000 0.972 246 M CB -0.462 32.195 32.600 0.094 0.000 1.400 246 M HN 0.355 nan 8.290 nan 0.000 0.508 247 S N 0.036 115.738 115.700 0.003 0.000 2.399 247 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 247 S C 1.206 175.805 174.600 -0.002 0.000 1.022 247 S CA 1.226 59.433 58.200 0.013 0.000 0.983 247 S CB -0.654 62.545 63.200 -0.001 0.000 0.803 247 S HN 0.578 nan 8.310 nan 0.000 0.480 248 T N -1.905 112.626 114.554 -0.037 0.000 2.942 248 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 248 T C 0.471 175.118 174.700 -0.089 0.000 1.044 248 T CA -0.815 61.245 62.100 -0.067 0.000 1.023 248 T CB 1.841 70.651 68.868 -0.097 0.000 1.123 248 T HN 0.094 nan 8.240 nan 0.000 0.512 249 E N -0.470 119.671 120.200 -0.099 0.000 2.153 249 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 249 E C 1.577 178.196 176.600 0.031 0.000 0.988 249 E CA 1.050 57.411 56.400 -0.064 0.000 0.811 249 E CB -0.086 29.596 29.700 -0.029 0.000 0.746 249 E HN 0.655 nan 8.360 nan 0.000 0.466 250 H N 0.524 119.557 119.070 -0.061 0.000 2.389 250 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 250 H C 1.881 177.168 175.328 -0.068 0.000 1.081 250 H CA 0.952 56.968 56.048 -0.053 0.000 1.345 250 H CB -0.045 29.698 29.762 -0.032 0.000 1.393 250 H HN 0.073 nan 8.280 nan 0.000 0.520 251 K N -0.016 120.405 120.400 0.034 0.000 2.103 251 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 251 K C 2.181 178.737 176.600 -0.073 0.000 1.052 251 K CA 0.864 57.140 56.287 -0.019 0.000 0.945 251 K CB 0.102 32.582 32.500 -0.033 0.000 0.722 251 K HN 0.018 nan 8.250 nan 0.000 0.443 252 V N 1.368 121.189 119.914 -0.155 0.000 2.453 252 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 252 V C 2.054 178.051 176.094 -0.162 0.000 1.048 252 V CA 1.162 63.296 62.300 -0.276 0.000 1.049 252 V CB -0.238 31.204 31.823 -0.635 0.000 0.672 252 V HN 0.227 nan 8.190 nan 0.000 0.457 253 L N 0.616 121.781 121.223 -0.098 0.000 2.093 253 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 253 L C 2.099 178.953 176.870 -0.026 0.000 1.085 253 L CA 2.262 57.074 54.840 -0.047 0.000 0.755 253 L CB -0.901 41.149 42.059 -0.016 0.000 0.904 253 L HN 0.449 nan 8.230 nan 0.000 0.435 254 D N -1.074 119.313 120.400 -0.022 0.000 2.097 254 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 254 D C 2.313 178.613 176.300 0.001 0.000 0.984 254 D CA 1.139 55.132 54.000 -0.011 0.000 0.826 254 D CB -0.152 40.643 40.800 -0.008 0.000 0.973 254 D HN 0.301 nan 8.370 nan 0.000 0.460 255 L N 0.408 121.630 121.223 -0.003 0.000 1.989 255 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 255 L C 2.382 179.280 176.870 0.047 0.000 1.071 255 L CA 1.893 56.752 54.840 0.032 0.000 0.749 255 L CB -0.579 41.498 42.059 0.030 0.000 0.890 255 L HN 0.118 nan 8.230 nan 0.000 0.431 256 K N -0.022 120.393 120.400 0.024 0.000 2.089 256 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 256 K C 1.826 178.450 176.600 0.040 0.000 1.048 256 K CA 2.010 58.320 56.287 0.038 0.000 0.926 256 K CB -0.071 32.441 32.500 0.020 0.000 0.714 256 K HN 0.374 nan 8.250 nan 0.000 0.448 257 N N 0.468 119.187 118.700 0.031 0.000 2.142 257 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 257 N C 1.779 177.312 175.510 0.038 0.000 1.023 257 N CA 1.216 54.292 53.050 0.044 0.000 0.852 257 N CB -0.103 38.407 38.487 0.037 0.000 0.998 257 N HN 0.216 nan 8.380 nan 0.000 0.424 258 R N 0.371 120.885 120.500 0.024 0.000 2.115 258 R HA 0.071 4.411 4.340 -0.000 0.000 0.230 258 R C 2.076 178.369 176.300 -0.011 0.000 1.111 258 R CA 0.617 56.719 56.100 0.004 0.000 0.976 258 R CB -0.059 30.252 30.300 0.018 0.000 0.870 258 R HN 0.183 nan 8.270 nan 0.000 0.445 259 I N 0.792 121.377 120.570 0.024 0.000 2.163 259 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 259 I C 2.046 178.153 176.117 -0.016 0.000 1.081 259 I CA 1.484 62.794 61.300 0.017 0.000 1.353 259 I CB -1.049 36.997 38.000 0.077 0.000 1.054 259 I HN 0.236 nan 8.210 nan 0.000 0.407 260 E N 0.834 121.047 120.200 0.020 0.000 2.097 260 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 260 E C 2.312 178.933 176.600 0.035 0.000 1.000 260 E CA 1.603 58.019 56.400 0.026 0.000 0.804 260 E CB -0.063 29.657 29.700 0.035 0.000 0.740 260 E HN 0.485 nan 8.360 nan 0.000 0.454 261 A N 0.495 123.348 122.820 0.056 0.000 1.908 261 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 261 A C 2.311 179.812 177.584 -0.138 0.000 1.181 261 A CA 1.932 53.997 52.037 0.046 0.000 0.627 261 A CB -0.489 18.494 19.000 -0.027 0.000 0.818 261 A HN 0.196 nan 8.150 nan 0.000 0.445 262 S N -0.271 115.253 115.700 -0.294 0.000 2.368 262 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 262 S C 1.867 175.979 174.600 -0.812 0.000 1.030 262 S CA 1.430 59.197 58.200 -0.722 0.000 0.999 262 S CB -0.601 62.081 63.200 -0.864 0.000 0.844 262 S HN 0.361 nan 8.310 nan 0.000 0.459 263 V N 1.563 121.276 119.914 -0.335 0.000 2.407 263 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 263 V C 2.321 178.421 176.094 0.009 0.000 1.055 263 V CA 1.309 63.598 62.300 -0.017 0.000 1.049 263 V CB -0.864 30.996 31.823 0.062 0.000 0.662 263 V HN 0.326 nan 8.190 nan 0.000 0.455 264 V N 0.078 119.979 119.914 -0.022 0.000 2.343 264 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 264 V C 2.310 178.415 176.094 0.018 0.000 1.051 264 V CA 1.950 64.274 62.300 0.039 0.000 1.036 264 V CB -0.430 31.476 31.823 0.137 0.000 0.654 264 V HN 0.410 nan 8.190 nan 0.000 0.451 265 I N -1.192 119.322 120.570 -0.092 0.000 2.127 265 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 265 I C 2.515 178.680 176.117 0.081 0.000 1.075 265 I CA 1.898 63.147 61.300 -0.084 0.000 1.334 265 I CB -1.099 36.749 38.000 -0.254 0.000 1.040 265 I HN 0.410 nan 8.210 nan 0.000 0.405 266 W N 1.913 123.250 121.300 0.061 0.000 2.332 266 W HA -0.151 4.508 4.660 -0.000 0.000 0.321 266 W C 2.717 179.263 176.519 0.045 0.000 1.219 266 W CA 0.729 58.112 57.345 0.062 0.000 1.277 266 W CB -1.357 28.152 29.460 0.080 0.000 1.161 266 W HN 0.171 nan 8.180 nan 0.000 0.476 267 K N 0.010 120.569 120.400 0.265 0.000 2.059 267 K HA -0.215 4.104 4.320 -0.000 0.000 0.212 267 K C 2.127 178.798 176.600 0.118 0.000 1.050 267 K CA 1.893 58.274 56.287 0.156 0.000 0.927 267 K CB -0.405 32.164 32.500 0.115 0.000 0.714 267 K HN 0.068 nan 8.250 nan 0.000 0.447 268 R N 0.887 121.451 120.500 0.108 0.000 2.083 268 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 268 R C 1.677 178.026 176.300 0.082 0.000 1.137 268 R CA 1.583 57.731 56.100 0.080 0.000 0.951 268 R CB -0.712 29.627 30.300 0.065 0.000 0.851 268 R HN 0.157 nan 8.270 nan 0.000 0.434 285 L N 1.281 122.480 121.223 -0.040 0.000 1.948 285 L HA 0.419 4.759 4.340 -0.000 0.000 0.212 285 L C 2.815 179.620 176.870 -0.108 0.000 1.074 285 L CA 3.578 58.386 54.840 -0.054 0.000 0.753 285 L CB -2.216 39.821 42.059 -0.037 0.000 0.888 285 L HN 1.003 nan 8.230 nan 0.000 0.432 286 E N 0.301 120.428 120.200 -0.122 0.000 2.023 286 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 286 E C 2.488 178.930 176.600 -0.264 0.000 1.003 286 E CA 2.858 59.164 56.400 -0.157 0.000 0.809 286 E CB -1.296 28.327 29.700 -0.128 0.000 0.755 286 E HN 1.014 nan 8.360 nan 0.000 0.449 287 K N 0.073 120.267 120.400 -0.344 0.000 2.515 287 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 287 K C 2.400 178.336 176.600 -1.107 0.000 1.038 287 K CA 1.689 57.594 56.287 -0.637 0.000 0.967 287 K CB -1.318 30.838 32.500 -0.574 0.000 0.780 287 K HN 0.650 nan 8.250 nan 0.000 0.483 288 R N 0.209 120.296 120.500 -0.688 0.000 2.235 288 R HA 0.149 4.489 4.340 -0.000 0.000 0.213 288 R C 2.484 178.466 176.300 -0.530 0.000 1.059 288 R CA 1.657 57.371 56.100 -0.644 0.000 0.997 288 R CB -1.464 28.616 30.300 -0.366 0.000 0.884 288 R HN 0.824 nan 8.270 nan 0.000 0.462 289 E N 0.791 120.751 120.200 -0.401 0.000 2.028 289 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 289 E C 2.063 178.487 176.600 -0.293 0.000 0.988 289 E CA 1.268 57.511 56.400 -0.260 0.000 0.799 289 E CB -0.654 28.931 29.700 -0.191 0.000 0.755 289 E HN 0.569 nan 8.360 nan 0.000 0.447 290 L N -0.511 120.460 121.223 -0.420 0.000 1.944 290 L HA -0.148 4.192 4.340 -0.000 0.000 0.218 290 L C 2.524 179.168 176.870 -0.375 0.000 1.075 290 L CA 2.643 57.236 54.840 -0.411 0.000 0.767 290 L CB -0.569 41.170 42.059 -0.533 0.000 0.890 290 L HN 0.393 nan 8.230 nan 0.000 0.434 291 F N 0.409 120.091 119.950 -0.447 0.000 2.063 291 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 291 F C 2.660 178.240 175.800 -0.366 0.000 1.105 291 F CA 1.905 59.557 58.000 -0.580 0.000 1.215 291 F CB -1.433 36.960 39.000 -1.012 0.000 0.972 291 F HN 0.342 nan 8.300 nan 0.000 0.483 292 E N 0.229 120.334 120.200 -0.159 0.000 2.070 292 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 292 E C 2.462 179.110 176.600 0.080 0.000 1.004 292 E CA 1.853 58.342 56.400 0.149 0.000 0.805 292 E CB -0.146 29.634 29.700 0.133 0.000 0.744 292 E HN 0.478 nan 8.360 nan 0.000 0.451 293 E N 1.322 121.508 120.200 -0.024 0.000 2.048 293 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 293 E C 1.933 178.531 176.600 -0.004 0.000 1.021 293 E CA 1.979 58.367 56.400 -0.020 0.000 0.825 293 E CB -0.831 28.833 29.700 -0.060 0.000 0.756 293 E HN 0.384 nan 8.360 nan 0.000 0.454 294 R N -0.003 120.453 120.500 -0.073 0.000 2.083 294 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 294 R C 2.881 179.168 176.300 -0.021 0.000 1.137 294 R CA 1.480 57.505 56.100 -0.124 0.000 0.951 294 R CB -0.564 29.395 30.300 -0.568 0.000 0.851 294 R HN 0.465 nan 8.270 nan 0.000 0.434 295 A N 1.334 124.175 122.820 0.036 0.000 1.865 295 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 295 A C 2.424 180.073 177.584 0.110 0.000 1.191 295 A CA 2.370 54.475 52.037 0.115 0.000 0.623 295 A CB -1.188 17.984 19.000 0.287 0.000 0.826 295 A HN 0.520 nan 8.150 nan 0.000 0.444 296 E N -0.846 119.421 120.200 0.112 0.000 2.160 296 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 296 E C 1.944 178.596 176.600 0.087 0.000 0.991 296 E CA 2.086 58.540 56.400 0.091 0.000 0.810 296 E CB -1.770 27.978 29.700 0.081 0.000 0.742 296 E HN 0.680 nan 8.360 nan 0.000 0.466 297 T N 0.468 115.077 114.554 0.092 0.000 2.788 297 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 297 T C 2.084 176.861 174.700 0.129 0.000 1.044 297 T CA 1.354 63.520 62.100 0.109 0.000 1.139 297 T CB -0.288 68.664 68.868 0.140 0.000 0.867 297 T HN 0.522 nan 8.240 nan 0.000 0.454 298 I N 0.436 121.092 120.570 0.143 0.000 2.439 298 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 298 I C 2.188 178.403 176.117 0.164 0.000 1.139 298 I CA 0.883 62.288 61.300 0.174 0.000 1.438 298 I CB -0.378 37.722 38.000 0.168 0.000 1.085 298 I HN 0.180 nan 8.210 nan 0.000 0.427 299 L N -0.085 121.215 121.223 0.129 0.000 2.093 299 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 299 L C 2.637 179.570 176.870 0.106 0.000 1.085 299 L CA 0.834 55.742 54.840 0.113 0.000 0.755 299 L CB -0.446 41.666 42.059 0.088 0.000 0.904 299 L HN 0.074 nan 8.230 nan 0.000 0.435 300 V N 0.212 120.183 119.914 0.095 0.000 2.287 300 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 300 V C 2.427 178.574 176.094 0.089 0.000 1.053 300 V CA 1.724 64.072 62.300 0.081 0.000 1.027 300 V CB -0.193 31.670 31.823 0.068 0.000 0.646 300 V HN 0.332 nan 8.190 nan 0.000 0.447 301 L N -0.972 120.314 121.223 0.106 0.000 2.079 301 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 301 L C 2.311 179.268 176.870 0.146 0.000 1.081 301 L CA 1.550 56.456 54.840 0.111 0.000 0.752 301 L CB -0.253 41.887 42.059 0.134 0.000 0.896 301 L HN 0.348 nan 8.230 nan 0.000 0.433 302 L N -0.231 121.108 121.223 0.193 0.000 2.027 302 L HA -0.246 4.094 4.340 -0.000 0.000 0.206 302 L C 3.188 180.209 176.870 0.251 0.000 1.074 302 L CA 1.688 56.702 54.840 0.291 0.000 0.745 302 L CB -0.940 41.259 42.059 0.234 0.000 0.898 302 L HN 0.217 nan 8.230 nan 0.000 0.433 303 K N 0.224 120.715 120.400 0.151 0.000 2.044 303 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 303 K C 1.866 178.509 176.600 0.071 0.000 1.049 303 K CA 2.055 58.405 56.287 0.106 0.000 0.927 303 K CB -1.121 31.423 32.500 0.072 0.000 0.713 303 K HN 0.505 nan 8.250 nan 0.000 0.443 304 Q N 0.002 119.832 119.800 0.049 0.000 1.975 304 Q HA -0.151 4.188 4.340 -0.000 0.000 0.205 304 Q C 2.444 178.405 176.000 -0.065 0.000 0.990 304 Q CA 1.884 57.688 55.803 0.001 0.000 0.845 304 Q CB -0.140 28.598 28.738 0.001 0.000 0.913 304 Q HN 0.559 nan 8.270 nan 0.000 0.420 305 K N -0.244 120.080 120.400 -0.126 0.000 2.148 305 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 305 K C 0.295 176.457 176.600 -0.730 0.000 1.050 305 K CA 0.779 56.793 56.287 -0.456 0.000 0.942 305 K CB 0.200 32.321 32.500 -0.632 0.000 0.724 305 K HN 0.140 nan 8.250 nan 0.000 0.446 306 F N 0.198 120.162 119.950 0.022 0.000 2.584 306 F HA 0.250 4.777 4.527 -0.000 0.000 0.328 306 F C -2.005 173.804 175.800 0.016 0.000 1.407 306 F CA -1.989 56.022 58.000 0.019 0.000 1.145 306 F CB 1.403 40.417 39.000 0.024 0.000 1.440 306 F HN -0.143 nan 8.300 nan 0.000 0.580 307 P HA -0.102 nan 4.420 nan 0.000 0.215 307 P C 1.461 178.804 177.300 0.071 0.000 1.153 307 P CA 1.084 64.223 63.100 0.065 0.000 0.853 307 P CB 0.318 32.035 31.700 0.028 0.000 0.788 308 G N -0.555 108.289 108.800 0.073 0.000 3.782 308 G HA2 0.254 4.213 3.960 -0.000 0.000 0.288 308 G HA3 0.254 4.213 3.960 -0.000 0.000 0.288 308 G C -0.021 174.899 174.900 0.032 0.000 1.300 308 G CA -0.307 44.813 45.100 0.034 0.000 1.261 308 G HN 0.161 nan 8.290 nan 0.000 0.591 309 L N 0.836 122.096 121.223 0.062 0.000 2.439 309 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 309 L C -1.430 175.448 176.870 0.014 0.000 1.179 309 L CA -1.447 53.421 54.840 0.045 0.000 0.828 309 L CB 1.175 43.265 42.059 0.051 0.000 1.106 309 L HN 0.121 nan 8.230 nan 0.000 0.467 310 P HA 0.049 nan 4.420 nan 0.000 0.271 310 P C -1.064 176.236 177.300 0.000 0.000 1.244 310 P CA -0.485 62.614 63.100 -0.003 0.000 0.793 310 P CB 0.339 32.042 31.700 0.005 0.000 0.984 311 Q N 0.119 119.916 119.800 -0.004 0.000 2.333 311 Q HA 0.170 4.510 4.340 -0.000 0.000 0.299 311 Q C 0.658 176.658 176.000 0.000 0.000 1.067 311 Q CA 0.498 56.300 55.803 -0.001 0.000 0.943 311 Q CB -0.074 28.662 28.738 -0.003 0.000 1.233 311 Q HN 0.514 nan 8.270 nan 0.000 0.401 312 S N 0.278 115.981 115.700 0.004 0.000 2.661 312 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 312 S C 0.910 175.522 174.600 0.019 0.000 1.225 312 S CA -0.317 57.889 58.200 0.010 0.000 0.986 312 S CB 1.269 64.476 63.200 0.012 0.000 1.008 312 S HN 0.508 nan 8.310 nan 0.000 0.565 313 S N -0.117 115.611 115.700 0.047 0.000 2.368 313 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 313 S C 1.638 176.299 174.600 0.102 0.000 1.029 313 S CA 0.701 58.957 58.200 0.094 0.000 0.988 313 S CB -0.666 62.621 63.200 0.146 0.000 0.838 313 S HN 0.621 nan 8.310 nan 0.000 0.462 314 L N 1.349 122.586 121.223 0.022 0.000 2.291 314 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 314 L C 1.169 177.952 176.870 -0.144 0.000 1.120 314 L CA 1.593 56.281 54.840 -0.253 0.000 0.799 314 L CB -0.798 40.961 42.059 -0.501 0.000 0.925 314 L HN 0.215 nan 8.230 nan 0.000 0.446 315 D N 0.227 120.593 120.400 -0.057 0.000 2.091 315 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 315 D C 2.359 178.654 176.300 -0.009 0.000 0.980 315 D CA 1.029 55.011 54.000 -0.031 0.000 0.831 315 D CB 0.015 40.807 40.800 -0.014 0.000 0.987 315 D HN 0.257 nan 8.370 nan 0.000 0.460 316 I N 0.820 121.394 120.570 0.006 0.000 2.113 316 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 316 I C 2.474 178.607 176.117 0.027 0.000 1.064 316 I CA 1.122 62.429 61.300 0.011 0.000 1.320 316 I CB -0.937 37.075 38.000 0.020 0.000 1.028 316 I HN -0.048 nan 8.210 nan 0.000 0.406 317 S N 0.376 116.130 115.700 0.089 0.000 2.359 317 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 317 S C 1.973 176.691 174.600 0.196 0.000 1.035 317 S CA 1.487 59.816 58.200 0.216 0.000 1.018 317 S CB -0.102 63.268 63.200 0.283 0.000 0.876 317 S HN 0.340 nan 8.310 nan 0.000 0.448 318 K N 0.419 120.862 120.400 0.070 0.000 2.089 318 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 318 K C 1.898 178.531 176.600 0.055 0.000 1.048 318 K CA 1.743 58.060 56.287 0.051 0.000 0.926 318 K CB -0.330 32.165 32.500 -0.008 0.000 0.714 318 K HN 0.428 nan 8.250 nan 0.000 0.448 319 I N 0.317 120.899 120.570 0.020 0.000 2.193 319 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 319 I C 2.735 178.816 176.117 -0.059 0.000 1.084 319 I CA 1.009 62.304 61.300 -0.008 0.000 1.365 319 I CB -0.347 37.644 38.000 -0.015 0.000 1.064 319 I HN 0.227 nan 8.210 nan 0.000 0.410 320 Q N 0.996 120.711 119.800 -0.141 0.000 2.133 320 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 320 Q C 1.525 177.235 176.000 -0.483 0.000 0.991 320 Q CA 2.180 57.746 55.803 -0.395 0.000 0.867 320 Q CB -0.013 28.340 28.738 -0.642 0.000 0.911 320 Q HN 0.518 nan 8.270 nan 0.000 0.417 321 F N -0.385 119.574 119.950 0.014 0.000 2.653 321 F HA 0.222 4.749 4.527 0.000 0.000 0.304 321 F C 0.205 176.013 175.800 0.013 0.000 1.092 321 F CA -0.819 57.191 58.000 0.016 0.000 1.279 321 F CB 0.163 39.176 39.000 0.021 0.000 1.044 321 F HN 0.022 nan 8.300 nan 0.000 0.564 322 N N 1.490 120.263 118.700 0.122 0.000 2.513 322 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 322 N C 0.390 175.940 175.510 0.066 0.000 1.180 322 N CA 0.399 53.499 53.050 0.083 0.000 0.948 322 N CB 0.744 39.262 38.487 0.052 0.000 1.083 322 N HN 0.113 nan 8.380 nan 0.000 0.455 323 K N 0.873 121.310 120.400 0.062 0.000 2.402 323 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 323 K C -0.746 175.878 176.600 0.041 0.000 1.056 323 K CA -0.206 56.111 56.287 0.050 0.000 1.069 323 K CB 0.455 32.986 32.500 0.052 0.000 0.888 323 K HN 0.569 nan 8.250 nan 0.000 0.546 324 D N 1.351 121.775 120.400 0.041 0.000 2.380 324 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 324 D C 1.206 177.530 176.300 0.039 0.000 1.154 324 D CA -0.046 53.977 54.000 0.038 0.000 0.859 324 D CB 1.425 42.248 40.800 0.038 0.000 1.045 324 D HN -0.205 nan 8.370 nan 0.000 0.495 325 V N 4.561 124.499 119.914 0.039 0.000 2.278 325 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 325 V C 2.497 178.620 176.094 0.047 0.000 1.062 325 V CA 2.391 64.717 62.300 0.043 0.000 1.038 325 V CB -0.710 31.140 31.823 0.045 0.000 0.646 325 V HN 0.738 nan 8.190 nan 0.000 0.447 326 G N -1.054 107.774 108.800 0.047 0.000 2.459 326 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 326 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 326 G C 1.470 176.401 174.900 0.053 0.000 1.183 326 G CA 0.997 46.127 45.100 0.050 0.000 0.776 326 G HN 0.586 nan 8.290 nan 0.000 0.552 327 Q N 0.335 120.164 119.800 0.048 0.000 2.046 327 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 327 Q C 3.062 179.094 176.000 0.054 0.000 0.975 327 Q CA 1.071 56.903 55.803 0.049 0.000 0.836 327 Q CB -0.390 28.373 28.738 0.042 0.000 0.896 327 Q HN 0.438 nan 8.270 nan 0.000 0.428 328 A N 0.994 123.843 122.820 0.048 0.000 1.896 328 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 328 A C 2.421 180.043 177.584 0.062 0.000 1.206 328 A CA 2.122 54.188 52.037 0.048 0.000 0.647 328 A CB -1.121 17.903 19.000 0.039 0.000 0.828 328 A HN 0.233 nan 8.150 nan 0.000 0.455 329 V N -0.206 119.746 119.914 0.063 0.000 2.295 329 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 329 V C 2.575 178.745 176.094 0.127 0.000 1.049 329 V CA 1.936 64.279 62.300 0.072 0.000 1.024 329 V CB -0.719 31.132 31.823 0.047 0.000 0.648 329 V HN 0.581 nan 8.190 nan 0.000 0.447 330 L N -0.069 121.222 121.223 0.114 0.000 2.012 330 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 330 L C 2.811 179.752 176.870 0.120 0.000 1.073 330 L CA 1.997 56.914 54.840 0.128 0.000 0.748 330 L CB -0.575 41.537 42.059 0.088 0.000 0.891 330 L HN 0.439 nan 8.230 nan 0.000 0.431 331 E N 0.113 120.367 120.200 0.091 0.000 2.047 331 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 331 E C 2.241 178.897 176.600 0.095 0.000 0.987 331 E CA 1.909 58.353 56.400 0.075 0.000 0.799 331 E CB -0.003 29.729 29.700 0.053 0.000 0.752 331 E HN 0.469 nan 8.360 nan 0.000 0.449 332 S N -0.580 115.189 115.700 0.115 0.000 2.436 332 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 332 S C 2.118 176.855 174.600 0.228 0.000 1.014 332 S CA 0.524 58.805 58.200 0.135 0.000 0.950 332 S CB -0.573 62.692 63.200 0.108 0.000 0.784 332 S HN 0.339 nan 8.310 nan 0.000 0.504 333 Y N 3.702 124.053 120.300 0.084 0.000 2.163 333 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 333 Y C 2.784 178.754 175.900 0.118 0.000 1.136 333 Y CA 1.076 59.245 58.100 0.115 0.000 1.147 333 Y CB -1.084 37.430 38.460 0.090 0.000 0.987 333 Y HN 0.515 nan 8.280 nan 0.000 0.509 334 S N 0.212 115.963 115.700 0.085 0.000 2.382 334 S HA -0.246 4.224 4.470 -0.000 0.000 0.228 334 S C 2.208 176.823 174.600 0.024 0.000 1.027 334 S CA 1.281 59.469 58.200 -0.021 0.000 0.991 334 S CB -0.680 62.522 63.200 0.003 0.000 0.823 334 S HN 0.556 nan 8.310 nan 0.000 0.469 335 R N 1.691 122.236 120.500 0.075 0.000 2.081 335 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 335 R C 2.349 178.707 176.300 0.095 0.000 1.131 335 R CA 1.742 57.884 56.100 0.070 0.000 0.960 335 R CB -0.654 29.687 30.300 0.069 0.000 0.856 335 R HN 0.655 nan 8.270 nan 0.000 0.436 336 I N -1.325 119.347 120.570 0.170 0.000 2.439 336 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 336 I C 1.864 178.078 176.117 0.161 0.000 1.139 336 I CA 1.246 62.682 61.300 0.226 0.000 1.438 336 I CB -0.293 37.934 38.000 0.378 0.000 1.085 336 I HN 0.097 nan 8.210 nan 0.000 0.427 337 L N 0.534 121.810 121.223 0.089 0.000 2.027 337 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 337 L C 2.768 179.613 176.870 -0.041 0.000 1.074 337 L CA 1.661 56.486 54.840 -0.025 0.000 0.745 337 L CB -0.721 41.254 42.059 -0.140 0.000 0.898 337 L HN 0.379 nan 8.230 nan 0.000 0.433 338 E N -0.252 119.940 120.200 -0.013 0.000 2.114 338 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 338 E C 2.313 178.930 176.600 0.029 0.000 1.008 338 E CA 1.887 58.289 56.400 0.003 0.000 0.810 338 E CB 0.027 29.731 29.700 0.007 0.000 0.739 338 E HN 0.350 nan 8.360 nan 0.000 0.456 339 S N 0.073 115.792 115.700 0.033 0.000 2.357 339 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 339 S C 2.071 176.689 174.600 0.031 0.000 1.031 339 S CA 0.643 58.878 58.200 0.059 0.000 0.982 339 S CB -0.291 62.952 63.200 0.071 0.000 0.853 339 S HN 0.388 nan 8.310 nan 0.000 0.458 340 L N 1.176 122.340 121.223 -0.099 0.000 2.012 340 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 340 L C 2.803 179.550 176.870 -0.204 0.000 1.073 340 L CA 1.841 56.485 54.840 -0.326 0.000 0.748 340 L CB -1.096 40.506 42.059 -0.762 0.000 0.891 340 L HN 0.509 nan 8.230 nan 0.000 0.431 341 A N -0.658 122.084 122.820 -0.130 0.000 1.873 341 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 341 A C 2.143 179.705 177.584 -0.036 0.000 1.193 341 A CA 2.067 54.056 52.037 -0.081 0.000 0.629 341 A CB -1.339 17.634 19.000 -0.046 0.000 0.826 341 A HN 0.641 nan 8.150 nan 0.000 0.447 342 Y N 0.971 121.223 120.300 -0.081 0.000 2.207 342 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 342 Y C 2.624 178.484 175.900 -0.067 0.000 1.156 342 Y CA 2.276 60.340 58.100 -0.060 0.000 1.182 342 Y CB -0.583 37.853 38.460 -0.040 0.000 0.979 342 Y HN 0.303 nan 8.280 nan 0.000 0.521 343 T N -0.630 113.922 114.554 -0.004 0.000 2.821 343 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 343 T C 1.923 176.516 174.700 -0.180 0.000 1.046 343 T CA 1.533 63.587 62.100 -0.077 0.000 1.139 343 T CB -0.457 68.404 68.868 -0.010 0.000 0.871 343 T HN 0.216 nan 8.240 nan 0.000 0.454 344 V N 1.220 121.029 119.914 -0.175 0.000 2.488 344 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 344 V C 2.325 178.310 176.094 -0.181 0.000 1.046 344 V CA 1.370 63.574 62.300 -0.160 0.000 1.053 344 V CB -0.526 31.226 31.823 -0.119 0.000 0.679 344 V HN 0.495 nan 8.190 nan 0.000 0.458 345 M N -0.416 119.051 119.600 -0.222 0.000 2.132 345 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 345 M C 2.441 178.560 176.300 -0.301 0.000 1.065 345 M CA 1.639 56.799 55.300 -0.233 0.000 1.122 345 M CB -0.604 31.843 32.600 -0.254 0.000 1.365 345 M HN 0.196 nan 8.290 nan 0.000 0.411 346 S N 0.076 115.520 115.700 -0.426 0.000 2.387 346 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 346 S C 2.015 176.465 174.600 -0.251 0.000 1.035 346 S CA 1.079 59.050 58.200 -0.382 0.000 1.014 346 S CB -0.195 62.763 63.200 -0.403 0.000 0.836 346 S HN 0.349 nan 8.310 nan 0.000 0.466 347 R N 0.836 121.202 120.500 -0.222 0.000 2.057 347 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 347 R C 2.245 178.396 176.300 -0.249 0.000 1.136 347 R CA 1.062 57.041 56.100 -0.201 0.000 0.952 347 R CB -1.200 28.990 30.300 -0.184 0.000 0.848 347 R HN 0.445 nan 8.270 nan 0.000 0.430 348 I N 1.791 122.216 120.570 -0.243 0.000 2.145 348 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 348 I C 2.972 178.942 176.117 -0.246 0.000 1.075 348 I CA 2.303 63.456 61.300 -0.245 0.000 1.332 348 I CB -0.830 37.084 38.000 -0.143 0.000 1.033 348 I HN 0.354 nan 8.210 nan 0.000 0.410 349 E N 0.545 120.621 120.200 -0.206 0.000 2.204 349 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 349 E C 1.679 178.195 176.600 -0.140 0.000 0.990 349 E CA 1.817 58.117 56.400 -0.167 0.000 0.821 349 E CB -0.748 28.859 29.700 -0.155 0.000 0.750 349 E HN 0.530 nan 8.360 nan 0.000 0.477 350 D N -0.175 120.120 120.400 -0.174 0.000 2.097 350 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 350 D C 2.335 178.528 176.300 -0.179 0.000 0.984 350 D CA 2.239 56.155 54.000 -0.140 0.000 0.826 350 D CB -0.256 40.449 40.800 -0.158 0.000 0.973 350 D HN 0.507 nan 8.370 nan 0.000 0.460 351 V N -0.456 119.267 119.914 -0.318 0.000 2.270 351 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 351 V C 2.413 178.341 176.094 -0.275 0.000 1.043 351 V CA 1.079 63.137 62.300 -0.403 0.000 1.014 351 V CB -0.990 30.416 31.823 -0.694 0.000 0.645 351 V HN 0.126 nan 8.190 nan 0.000 0.447 352 L N -0.985 120.087 121.223 -0.252 0.000 2.051 352 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 352 L C 2.708 179.524 176.870 -0.089 0.000 1.076 352 L CA 2.762 57.481 54.840 -0.202 0.000 0.758 352 L CB -0.883 41.026 42.059 -0.250 0.000 0.890 352 L HN 0.552 nan 8.230 nan 0.000 0.433 353 Y N 0.915 121.112 120.300 -0.172 0.000 2.200 353 Y HA -0.265 4.285 4.550 -0.000 0.000 0.290 353 Y C 2.972 178.793 175.900 -0.131 0.000 1.137 353 Y CA 1.948 59.971 58.100 -0.129 0.000 1.163 353 Y CB -0.502 37.885 38.460 -0.123 0.000 0.988 353 Y HN 0.284 nan 8.280 nan 0.000 0.518 354 T N -2.410 111.986 114.554 -0.263 0.000 2.951 354 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 354 T C 1.663 176.183 174.700 -0.299 0.000 1.073 354 T CA 1.442 63.330 62.100 -0.354 0.000 1.134 354 T CB -0.552 68.153 68.868 -0.271 0.000 0.884 354 T HN 0.420 nan 8.240 nan 0.000 0.479 355 D N 0.941 121.200 120.400 -0.235 0.000 2.178 355 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 355 D C 2.137 178.347 176.300 -0.150 0.000 0.980 355 D CA 1.422 55.321 54.000 -0.168 0.000 0.842 355 D CB -0.539 40.177 40.800 -0.139 0.000 0.948 355 D HN 0.394 nan 8.370 nan 0.000 0.472 356 T N -0.561 113.882 114.554 -0.185 0.000 2.770 356 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 356 T C 2.271 176.849 174.700 -0.202 0.000 1.039 356 T CA 1.767 63.774 62.100 -0.155 0.000 1.142 356 T CB -0.680 68.113 68.868 -0.124 0.000 0.868 356 T HN 0.279 nan 8.240 nan 0.000 0.435 357 L N 1.019 122.041 121.223 -0.336 0.000 2.127 357 L HA 0.273 4.613 4.340 -0.000 0.000 0.211 357 L C 2.884 179.645 176.870 -0.181 0.000 1.089 357 L CA 2.360 57.022 54.840 -0.296 0.000 0.757 357 L CB -2.049 39.766 42.059 -0.406 0.000 0.899 357 L HN 0.520 nan 8.230 nan 0.000 0.434 358 A N -0.985 121.733 122.820 -0.169 0.000 1.930 358 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 358 A C 2.315 179.853 177.584 -0.077 0.000 1.175 358 A CA 1.690 53.659 52.037 -0.114 0.000 0.627 358 A CB -0.427 18.508 19.000 -0.109 0.000 0.815 358 A HN 0.519 nan 8.150 nan 0.000 0.443 359 L N -0.142 121.036 121.223 -0.075 0.000 2.005 359 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 359 L C 3.077 179.921 176.870 -0.044 0.000 1.072 359 L CA 2.429 57.241 54.840 -0.047 0.000 0.744 359 L CB -1.561 40.476 42.059 -0.037 0.000 0.895 359 L HN 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176.870 -0.011 0.000 1.254 363 L CA 0.262 55.094 54.840 -0.013 0.000 1.048 363 L CB -0.892 41.159 42.059 -0.013 0.000 1.442 363 L HN 0.710 nan 8.230 nan 0.000 0.615 364 L N 0.000 121.216 121.223 -0.012 0.000 2.949 364 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 364 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502