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 1zmc_1_E DATA FIRST_RESID 3 DATA SEQUENCE QPIDADVTVI GSGPGGYVAA IKAAQLGFKT VCIEKNETLG GTcLNVGcIP DATA SEQUENCE SKALLNNSHY YHMAHGTDFA SRGIEMSEVR LNLDKMMEQK STAVKALTGG DATA SEQUENCE IAHLFKQNKV VHVNGYGKIT GKNQVTATKA DGGTQVIDTK NILIATGSEV DATA SEQUENCE TPFPGITIDE DTIVSSTGAL SLKKVPEKMV VIGAGVIGVE LGSVWQRLGA DATA SEQUENCE DVTAVEFLGH VGGVGIDMEI SKNFQRILQK QGFKFKLNTK VTGATKKSDG DATA SEQUENCE KIDVSIEAAS GGKAEVITCD VLLVCIGRRP FTKNLGLEEL GIELDPRGRI DATA SEQUENCE PVNTRFQTKI PNIYAIGDVV AGPMLAHKAE DEGIICVEGM AGGAVHIDYN DATA SEQUENCE CVPSVIYTHP EVAWVGKSEE QLKEEGIEYK VGKFPFAANS RAKTNADTDG DATA SEQUENCE MVKILGQKST DRVLGAHILG PGAGEMVNEA ALALEYGASC EDIARVCHAH DATA SEQUENCE PTLSEAFREA NLAASFGKSI NF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.001 176.000 0.002 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 4 P HA 0.175 nan 4.420 nan 0.000 0.269 4 P C -0.217 177.085 177.300 0.002 0.000 1.211 4 P CA 0.058 63.160 63.100 0.003 0.000 0.781 4 P CB 0.580 32.282 31.700 0.004 0.000 0.877 5 I N 1.383 121.954 120.570 0.002 0.000 2.646 5 I HA 0.320 4.490 4.170 0.000 0.000 0.299 5 I C -0.155 175.963 176.117 0.002 0.000 1.036 5 I CA -0.460 60.841 61.300 0.001 0.000 1.074 5 I CB 1.887 39.887 38.000 -0.000 0.000 1.258 5 I HN 0.317 nan 8.210 nan 0.000 0.430 6 D N 3.033 123.434 120.400 0.002 0.000 2.375 6 D HA 0.769 5.409 4.640 0.000 0.000 0.247 6 D C -0.858 175.443 176.300 0.002 0.000 1.061 6 D CA -0.066 53.935 54.000 0.003 0.000 0.834 6 D CB 2.046 42.849 40.800 0.006 0.000 1.247 6 D HN 0.737 nan 8.370 nan 0.000 0.489 7 A N 2.484 125.303 122.820 -0.002 0.000 2.587 7 A HA 0.417 4.737 4.320 0.000 0.000 0.293 7 A C -0.113 177.462 177.584 -0.016 0.000 1.087 7 A CA -0.602 51.432 52.037 -0.006 0.000 0.692 7 A CB 1.526 20.516 19.000 -0.017 0.000 1.291 7 A HN 0.534 nan 8.150 nan 0.000 0.407 8 D N -0.499 119.891 120.400 -0.016 0.000 2.201 8 D HA 0.158 4.798 4.640 0.000 0.000 0.209 8 D C 0.042 176.225 176.300 -0.195 0.000 0.961 8 D CA 1.584 55.546 54.000 -0.062 0.000 0.861 8 D CB 0.556 41.386 40.800 0.049 0.000 0.997 8 D HN 0.209 nan 8.370 nan 0.000 0.486 9 V N 0.790 120.605 119.914 -0.165 0.000 2.577 9 V HA 0.289 4.409 4.120 0.000 0.000 0.303 9 V C -0.511 175.525 176.094 -0.097 0.000 1.042 9 V CA -0.517 61.666 62.300 -0.195 0.000 0.872 9 V CB 2.242 33.893 31.823 -0.286 0.000 0.998 9 V HN -0.140 nan 8.190 nan 0.000 0.423 10 T N 4.339 118.852 114.554 -0.069 0.000 2.833 10 T HA 0.473 4.824 4.350 0.000 0.000 0.297 10 T C -0.368 174.319 174.700 -0.022 0.000 1.015 10 T CA -0.347 61.730 62.100 -0.037 0.000 0.963 10 T CB 1.299 70.157 68.868 -0.017 0.000 0.955 10 T HN 0.344 nan 8.240 nan 0.000 0.449 11 V N 5.417 125.317 119.914 -0.024 0.000 2.383 11 V HA 0.416 4.536 4.120 0.000 0.000 0.275 11 V C 0.250 176.357 176.094 0.023 0.000 1.036 11 V CA -0.781 61.516 62.300 -0.004 0.000 0.889 11 V CB 0.807 32.622 31.823 -0.013 0.000 0.985 11 V HN 0.812 nan 8.190 nan 0.000 0.459 12 I N 5.068 125.655 120.570 0.028 0.000 2.282 12 I HA 0.678 4.849 4.170 0.000 0.000 0.290 12 I C 0.802 176.939 176.117 0.034 0.000 1.090 12 I CA 0.137 61.456 61.300 0.031 0.000 1.231 12 I CB 0.623 38.639 38.000 0.027 0.000 1.434 12 I HN 0.894 nan 8.210 nan 0.000 0.487 13 G N 3.576 112.404 108.800 0.046 0.000 2.931 13 G HA2 -0.070 3.890 3.960 0.000 0.000 0.675 13 G HA3 -0.070 3.890 3.960 0.000 0.000 0.675 13 G C -0.118 174.837 174.900 0.092 0.000 1.339 13 G CA -0.314 44.814 45.100 0.047 0.000 0.866 13 G HN 0.629 nan 8.290 nan 0.000 0.616 14 S N 1.004 116.762 115.700 0.097 0.000 2.561 14 S HA 0.600 5.070 4.470 0.000 0.000 0.245 14 S C 1.266 175.956 174.600 0.149 0.000 1.001 14 S CA 0.685 58.981 58.200 0.160 0.000 1.002 14 S CB 0.520 63.770 63.200 0.083 0.000 0.805 14 S HN 1.844 nan 8.310 nan 0.000 0.458 15 G N 2.282 111.153 108.800 0.118 0.000 2.570 15 G HA2 0.413 4.373 3.960 0.000 0.000 0.276 15 G HA3 0.413 4.373 3.960 0.000 0.000 0.276 15 G C -1.623 173.415 174.900 0.229 0.000 1.346 15 G CA -1.525 43.644 45.100 0.115 0.000 1.034 15 G HN 0.203 nan 8.290 nan 0.000 0.512 16 P HA -0.118 nan 4.420 nan 0.000 0.216 16 P C 1.985 179.244 177.300 -0.068 0.000 1.153 16 P CA 1.980 65.167 63.100 0.145 0.000 0.858 16 P CB 0.003 31.753 31.700 0.082 0.000 0.789 17 G N -0.761 108.013 108.800 -0.043 0.000 2.404 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 17 G C 1.760 176.608 174.900 -0.087 0.000 1.174 17 G CA 0.894 45.938 45.100 -0.094 0.000 0.780 17 G HN 0.356 nan 8.290 nan 0.000 0.537 18 G N 0.562 109.360 108.800 -0.002 0.000 2.484 18 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 18 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 18 G C 1.723 176.688 174.900 0.108 0.000 1.219 18 G CA 1.346 46.475 45.100 0.049 0.000 0.791 18 G HN 0.599 nan 8.290 nan 0.000 0.550 19 Y N 0.856 121.231 120.300 0.124 0.000 2.274 19 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 19 Y C 2.351 178.382 175.900 0.218 0.000 1.145 19 Y CA 1.336 59.597 58.100 0.268 0.000 1.203 19 Y CB -0.583 37.934 38.460 0.096 0.000 0.984 19 Y HN 0.025 nan 8.280 nan 0.000 0.533 20 V N 0.983 120.493 119.914 -0.673 0.000 2.591 20 V HA -0.130 3.991 4.120 0.000 0.000 0.249 20 V C 2.794 178.769 176.094 -0.199 0.000 1.053 20 V CA 1.346 63.324 62.300 -0.536 0.000 1.068 20 V CB -1.140 30.342 31.823 -0.567 0.000 0.689 20 V HN 0.627 nan 8.190 nan 0.000 0.462 21 A N 0.269 122.996 122.820 -0.155 0.000 1.898 21 A HA -0.082 4.238 4.320 0.000 0.000 0.216 21 A C 2.435 179.985 177.584 -0.057 0.000 1.181 21 A CA 1.972 53.948 52.037 -0.101 0.000 0.620 21 A CB -0.750 18.189 19.000 -0.101 0.000 0.819 21 A HN 0.525 nan 8.150 nan 0.000 0.442 22 A N 0.197 122.998 122.820 -0.032 0.000 1.851 22 A HA -0.134 4.186 4.320 0.000 0.000 0.216 22 A C 2.133 179.689 177.584 -0.046 0.000 1.195 22 A CA 1.650 53.646 52.037 -0.068 0.000 0.622 22 A CB -0.751 18.148 19.000 -0.168 0.000 0.831 22 A HN 0.487 nan 8.150 nan 0.000 0.444 23 I N -0.803 119.790 120.570 0.038 0.000 2.208 23 I HA -0.274 3.896 4.170 0.000 0.000 0.245 23 I C 2.558 178.688 176.117 0.022 0.000 1.097 23 I CA 1.909 63.250 61.300 0.068 0.000 1.363 23 I CB -0.232 37.862 38.000 0.157 0.000 1.051 23 I HN 0.252 nan 8.210 nan 0.000 0.413 24 K N 1.434 121.833 120.400 -0.001 0.000 2.057 24 K HA -0.101 4.219 4.320 0.000 0.000 0.207 24 K C 2.047 178.659 176.600 0.020 0.000 1.049 24 K CA 1.618 57.901 56.287 -0.006 0.000 0.931 24 K CB -0.453 32.031 32.500 -0.028 0.000 0.714 24 K HN 0.286 nan 8.250 nan 0.000 0.440 25 A N 0.647 123.499 122.820 0.053 0.000 1.865 25 A HA -0.131 4.189 4.320 0.000 0.000 0.217 25 A C 2.405 180.070 177.584 0.135 0.000 1.191 25 A CA 2.422 54.568 52.037 0.183 0.000 0.623 25 A CB -1.325 17.763 19.000 0.147 0.000 0.826 25 A HN 0.401 nan 8.150 nan 0.000 0.444 26 A N -0.833 122.020 122.820 0.055 0.000 1.917 26 A HA -0.257 4.063 4.320 0.000 0.000 0.219 26 A C 2.073 179.645 177.584 -0.019 0.000 1.182 26 A CA 1.812 53.860 52.037 0.019 0.000 0.633 26 A CB -0.641 18.352 19.000 -0.013 0.000 0.819 26 A HN 0.692 nan 8.150 nan 0.000 0.448 27 Q N -0.845 118.942 119.800 -0.022 0.000 2.436 27 Q HA 0.103 4.443 4.340 0.000 0.000 0.209 27 Q C 1.469 177.417 176.000 -0.087 0.000 0.965 27 Q CA 0.605 56.383 55.803 -0.041 0.000 0.910 27 Q CB -0.132 28.593 28.738 -0.023 0.000 0.980 27 Q HN 0.673 nan 8.270 nan 0.000 0.491 28 L N -1.442 119.697 121.223 -0.139 0.000 2.567 28 L HA 0.183 4.523 4.340 0.000 0.000 0.225 28 L C 1.119 177.745 176.870 -0.407 0.000 1.119 28 L CA 0.487 55.170 54.840 -0.263 0.000 0.871 28 L CB 0.392 42.261 42.059 -0.316 0.000 1.036 28 L HN 0.389 nan 8.230 nan 0.000 0.459 29 G N -0.873 107.745 108.800 -0.303 0.000 2.192 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.193 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.193 29 G C 0.015 174.805 174.900 -0.184 0.000 0.999 29 G CA -0.698 44.248 45.100 -0.257 0.000 0.659 29 G HN 0.052 nan 8.290 nan 0.000 0.503 30 F N 1.343 121.275 119.950 -0.030 0.000 2.389 30 F HA 0.537 5.064 4.527 0.000 0.000 0.337 30 F C 0.995 176.774 175.800 -0.036 0.000 1.112 30 F CA -0.933 57.048 58.000 -0.031 0.000 1.192 30 F CB 1.078 40.055 39.000 -0.039 0.000 1.185 30 F HN -0.052 nan 8.300 nan 0.000 0.552 31 K N 2.038 122.552 120.400 0.191 0.000 2.315 31 K HA 0.229 4.549 4.320 0.000 0.000 0.291 31 K C -0.861 175.768 176.600 0.048 0.000 1.074 31 K CA -0.006 56.328 56.287 0.078 0.000 0.936 31 K CB 0.030 32.563 32.500 0.056 0.000 1.049 31 K HN 0.696 nan 8.250 nan 0.000 0.471 32 T N 2.780 117.341 114.554 0.012 0.000 2.794 32 T HA 0.356 4.706 4.350 0.000 0.000 0.280 32 T C -0.702 173.947 174.700 -0.084 0.000 0.987 32 T CA -0.707 61.370 62.100 -0.038 0.000 0.993 32 T CB 1.673 70.510 68.868 -0.051 0.000 0.939 32 T HN 0.209 nan 8.240 nan 0.000 0.449 33 V N 2.078 121.944 119.914 -0.081 0.000 2.604 33 V HA 0.540 4.660 4.120 0.000 0.000 0.305 33 V C -0.461 175.588 176.094 -0.075 0.000 1.043 33 V CA -0.828 61.429 62.300 -0.072 0.000 0.888 33 V CB 1.880 33.685 31.823 -0.031 0.000 0.995 33 V HN 1.103 nan 8.190 nan 0.000 0.429 34 C N 7.114 126.375 119.300 -0.065 0.000 2.340 34 C HA 0.658 5.118 4.460 0.000 0.000 0.323 34 C C -0.652 174.424 174.990 0.143 0.000 1.260 34 C CA -0.599 58.420 59.018 0.002 0.000 1.464 34 C CB -0.046 27.641 27.740 -0.088 0.000 2.156 34 C HN 0.680 nan 8.230 nan 0.000 0.476 35 I N 5.162 125.800 120.570 0.113 0.000 2.331 35 I HA 0.484 4.654 4.170 0.000 0.000 0.292 35 I C 0.011 176.205 176.117 0.129 0.000 0.998 35 I CA -0.035 61.339 61.300 0.124 0.000 1.267 35 I CB 1.097 39.135 38.000 0.062 0.000 1.386 35 I HN 0.668 nan 8.210 nan 0.000 0.476 36 E N 5.725 126.038 120.200 0.187 0.000 2.255 36 E HA 0.280 4.630 4.350 0.000 0.000 0.256 36 E C 0.564 177.221 176.600 0.095 0.000 0.887 36 E CA -0.633 55.846 56.400 0.131 0.000 0.782 36 E CB 1.377 31.170 29.700 0.155 0.000 1.214 36 E HN 0.578 nan 8.360 nan 0.000 0.417 37 K N 2.897 123.293 120.400 -0.007 0.000 2.148 37 K HA 0.008 4.328 4.320 0.000 0.000 0.204 37 K C 0.332 176.950 176.600 0.031 0.000 1.050 37 K CA 0.549 56.829 56.287 -0.011 0.000 0.942 37 K CB -0.053 32.347 32.500 -0.166 0.000 0.724 37 K HN 0.212 nan 8.250 nan 0.000 0.446 38 N N 1.570 120.276 118.700 0.009 0.000 2.347 38 N HA -0.042 4.698 4.740 0.000 0.000 0.253 38 N C 0.742 176.273 175.510 0.035 0.000 1.274 38 N CA -0.161 52.895 53.050 0.010 0.000 0.941 38 N CB 0.832 39.305 38.487 -0.024 0.000 1.200 38 N HN 0.256 nan 8.380 nan 0.000 0.514 39 E N -0.885 119.327 120.200 0.020 0.000 2.150 39 E HA -0.074 4.276 4.350 0.000 0.000 0.193 39 E C -0.077 176.538 176.600 0.025 0.000 0.985 39 E CA 0.906 57.322 56.400 0.026 0.000 0.814 39 E CB 0.196 29.902 29.700 0.011 0.000 0.752 39 E HN 0.719 nan 8.360 nan 0.000 0.466 40 T N -2.786 111.765 114.554 -0.005 0.000 2.887 40 T HA 0.545 4.895 4.350 0.000 0.000 0.292 40 T C -0.032 174.617 174.700 -0.086 0.000 1.087 40 T CA -1.030 61.045 62.100 -0.042 0.000 1.009 40 T CB 1.103 69.931 68.868 -0.066 0.000 1.203 40 T HN 0.013 nan 8.240 nan 0.000 0.518 41 L N 0.331 121.452 121.223 -0.170 0.000 2.448 41 L HA 0.640 4.980 4.340 0.000 0.000 0.258 41 L C 1.688 178.410 176.870 -0.246 0.000 1.104 41 L CA 0.009 54.699 54.840 -0.250 0.000 0.800 41 L CB 0.601 42.392 42.059 -0.447 0.000 1.241 41 L HN 1.203 nan 8.230 nan 0.000 0.472 42 G N -0.538 108.107 108.800 -0.260 0.000 2.195 42 G HA2 -0.022 3.938 3.960 0.000 0.000 0.224 42 G HA3 -0.022 3.938 3.960 0.000 0.000 0.224 42 G C 0.627 175.473 174.900 -0.090 0.000 0.990 42 G CA -0.004 44.952 45.100 -0.240 0.000 0.639 42 G HN 1.393 nan 8.290 nan 0.000 0.514 43 G N -0.796 107.968 108.800 -0.061 0.000 2.598 43 G HA2 -0.098 3.862 3.960 0.000 0.000 0.269 43 G HA3 -0.098 3.862 3.960 0.000 0.000 0.269 43 G C 1.057 175.930 174.900 -0.045 0.000 1.289 43 G CA 1.230 46.309 45.100 -0.035 0.000 0.926 43 G HN 1.279 nan 8.290 nan 0.000 0.567 44 T N -0.481 114.051 114.554 -0.037 0.000 2.708 44 T HA -0.188 4.162 4.350 0.000 0.000 0.266 44 T C 2.471 177.154 174.700 -0.028 0.000 1.037 44 T CA 2.445 64.523 62.100 -0.038 0.000 1.146 44 T CB -0.670 68.178 68.868 -0.032 0.000 0.865 44 T HN 0.958 nan 8.240 nan 0.000 0.435 45 c N 1.331 119.922 118.600 -0.016 0.000 2.388 45 c HA -0.075 4.495 4.570 0.000 0.000 0.277 45 c C 2.585 176.654 174.090 -0.034 0.000 1.210 45 c CA 0.994 57.315 56.329 -0.015 0.000 1.743 45 c CB -1.357 41.158 42.510 0.009 0.000 2.047 45 c HN 0.510 nan 8.230 nan 0.000 0.458 46 L N 1.802 122.997 121.223 -0.046 0.000 2.056 46 L HA -0.009 4.331 4.340 0.000 0.000 0.207 46 L C 2.166 178.994 176.870 -0.070 0.000 1.078 46 L CA 2.096 56.892 54.840 -0.073 0.000 0.749 46 L CB -1.163 40.826 42.059 -0.116 0.000 0.901 46 L HN 0.444 nan 8.230 nan 0.000 0.433 47 N N -0.607 118.054 118.700 -0.064 0.000 2.305 47 N HA 0.010 4.750 4.740 0.000 0.000 0.179 47 N C 1.102 176.588 175.510 -0.040 0.000 1.019 47 N CA 1.682 54.699 53.050 -0.056 0.000 0.869 47 N CB 0.459 38.911 38.487 -0.059 0.000 1.000 47 N HN 0.426 nan 8.380 nan 0.000 0.431 48 V N -3.553 116.341 119.914 -0.034 0.000 3.172 48 V HA 0.627 4.747 4.120 0.000 0.000 0.343 48 V C 0.588 176.674 176.094 -0.012 0.000 1.429 48 V CA -0.178 62.110 62.300 -0.020 0.000 1.149 48 V CB 0.548 32.360 31.823 -0.019 0.000 1.106 48 V HN 0.123 nan 8.190 nan 0.000 0.526 49 G N -0.010 108.777 108.800 -0.021 0.000 3.088 49 G HA2 0.171 4.131 3.960 0.000 0.000 0.197 49 G HA3 0.171 4.131 3.960 0.000 0.000 0.197 49 G C 1.040 175.921 174.900 -0.032 0.000 1.611 49 G CA 0.730 45.821 45.100 -0.015 0.000 0.771 49 G HN 0.276 nan 8.290 nan 0.000 0.789 50 c N 0.576 119.151 118.600 -0.042 0.000 2.385 50 c HA -0.078 4.492 4.570 0.000 0.000 0.275 50 c C 2.785 176.798 174.090 -0.129 0.000 1.207 50 c CA 0.757 57.033 56.329 -0.089 0.000 1.760 50 c CB -1.240 41.223 42.510 -0.077 0.000 2.051 50 c HN 0.408 nan 8.230 nan 0.000 0.467 51 I N 1.960 122.472 120.570 -0.096 0.000 2.133 51 I HA -0.045 4.126 4.170 0.000 0.000 0.238 51 I C -0.237 175.828 176.117 -0.088 0.000 1.074 51 I CA 1.484 62.724 61.300 -0.099 0.000 1.342 51 I CB -1.977 35.975 38.000 -0.079 0.000 1.053 51 I HN 0.153 nan 8.210 nan 0.000 0.404 52 P HA -0.167 nan 4.420 nan 0.000 0.215 52 P C 1.922 179.187 177.300 -0.059 0.000 1.157 52 P CA 2.338 65.408 63.100 -0.051 0.000 0.874 52 P CB -0.262 31.420 31.700 -0.030 0.000 0.790 53 S N -0.801 114.865 115.700 -0.057 0.000 2.368 53 S HA -0.148 4.322 4.470 0.000 0.000 0.225 53 S C 1.939 176.482 174.600 -0.094 0.000 1.030 53 S CA 1.254 59.420 58.200 -0.056 0.000 0.999 53 S CB -0.995 62.192 63.200 -0.023 0.000 0.844 53 S HN -0.026 nan 8.310 nan 0.000 0.459 54 K N 2.093 122.402 120.400 -0.152 0.000 2.057 54 K HA 0.243 4.563 4.320 0.000 0.000 0.207 54 K C 2.388 178.918 176.600 -0.117 0.000 1.049 54 K CA 1.203 57.373 56.287 -0.194 0.000 0.931 54 K CB -0.954 31.341 32.500 -0.341 0.000 0.714 54 K HN 0.478 nan 8.250 nan 0.000 0.440 55 A N 0.627 123.389 122.820 -0.097 0.000 1.883 55 A HA -0.157 4.163 4.320 0.000 0.000 0.217 55 A C 2.104 179.641 177.584 -0.077 0.000 1.186 55 A CA 1.459 53.456 52.037 -0.068 0.000 0.624 55 A CB -0.709 18.258 19.000 -0.056 0.000 0.822 55 A HN 0.218 nan 8.150 nan 0.000 0.444 56 L N -0.929 120.232 121.223 -0.103 0.000 2.093 56 L HA -0.138 4.202 4.340 0.000 0.000 0.208 56 L C 2.559 179.338 176.870 -0.152 0.000 1.085 56 L CA 0.867 55.614 54.840 -0.156 0.000 0.755 56 L CB -0.542 41.391 42.059 -0.210 0.000 0.904 56 L HN 0.361 nan 8.230 nan 0.000 0.435 57 L N -0.174 120.986 121.223 -0.105 0.000 2.083 57 L HA -0.250 4.090 4.340 0.000 0.000 0.209 57 L C 2.483 179.317 176.870 -0.060 0.000 1.083 57 L CA 1.373 56.179 54.840 -0.056 0.000 0.752 57 L CB -0.570 41.494 42.059 0.009 0.000 0.899 57 L HN 0.423 nan 8.230 nan 0.000 0.433 58 N N -0.161 118.487 118.700 -0.086 0.000 2.171 58 N HA -0.163 4.577 4.740 0.000 0.000 0.184 58 N C 1.517 176.914 175.510 -0.188 0.000 1.021 58 N CA 1.098 54.052 53.050 -0.160 0.000 0.854 58 N CB 0.111 38.550 38.487 -0.080 0.000 0.994 58 N HN 0.332 nan 8.380 nan 0.000 0.426 59 N N 0.592 119.254 118.700 -0.063 0.000 2.171 59 N HA -0.107 4.633 4.740 0.000 0.000 0.184 59 N C 1.941 177.449 175.510 -0.003 0.000 1.021 59 N CA 1.348 54.404 53.050 0.010 0.000 0.854 59 N CB -0.542 37.935 38.487 -0.016 0.000 0.994 59 N HN 0.335 nan 8.380 nan 0.000 0.426 60 S N -0.112 115.545 115.700 -0.071 0.000 2.383 60 S HA -0.168 4.302 4.470 0.000 0.000 0.227 60 S C 1.927 176.557 174.600 0.050 0.000 1.026 60 S CA 1.175 59.347 58.200 -0.046 0.000 0.981 60 S CB -0.574 62.530 63.200 -0.160 0.000 0.818 60 S HN 0.500 nan 8.310 nan 0.000 0.472 61 H N 0.471 119.481 119.070 -0.099 0.000 2.357 61 H HA -0.026 4.530 4.556 0.000 0.000 0.301 61 H C 1.614 176.886 175.328 -0.093 0.000 1.082 61 H CA 1.862 57.834 56.048 -0.126 0.000 1.342 61 H CB -0.555 29.028 29.762 -0.298 0.000 1.389 61 H HN 0.437 nan 8.280 nan 0.000 0.511 62 Y N -0.900 119.282 120.300 -0.197 0.000 2.314 62 Y HA -0.141 4.409 4.550 0.000 0.000 0.293 62 Y C 2.329 178.059 175.900 -0.284 0.000 1.129 62 Y CA 1.039 58.968 58.100 -0.285 0.000 1.201 62 Y CB -1.161 37.241 38.460 -0.098 0.000 0.999 62 Y HN 0.363 nan 8.280 nan 0.000 0.541 63 Y N -0.033 120.223 120.300 -0.073 0.000 2.181 63 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 63 Y C 2.830 178.685 175.900 -0.074 0.000 1.146 63 Y CA 2.206 60.251 58.100 -0.092 0.000 1.164 63 Y CB -0.852 37.554 38.460 -0.089 0.000 0.982 63 Y HN 0.320 nan 8.280 nan 0.000 0.515 64 H N -0.880 118.051 119.070 -0.233 0.000 2.387 64 H HA -0.144 4.412 4.556 0.000 0.000 0.299 64 H C 1.858 176.997 175.328 -0.314 0.000 1.090 64 H CA 1.357 57.253 56.048 -0.253 0.000 1.332 64 H CB 0.163 29.857 29.762 -0.114 0.000 1.386 64 H HN 0.292 nan 8.280 nan 0.000 0.516 65 M N 0.386 119.675 119.600 -0.519 0.000 2.175 65 M HA -0.072 4.408 4.480 0.000 0.000 0.264 65 M C 2.624 178.519 176.300 -0.674 0.000 1.063 65 M CA 1.180 56.147 55.300 -0.556 0.000 1.119 65 M CB -0.983 31.354 32.600 -0.439 0.000 1.377 65 M HN 0.407 nan 8.290 nan 0.000 0.415 66 A N -1.176 121.142 122.820 -0.838 0.000 1.878 66 A HA -0.144 4.176 4.320 0.000 0.000 0.213 66 A C 2.154 179.500 177.584 -0.397 0.000 1.192 66 A CA 1.162 52.744 52.037 -0.759 0.000 0.619 66 A CB -0.978 17.622 19.000 -0.667 0.000 0.837 66 A HN 0.531 nan 8.150 nan 0.000 0.446 67 H N 0.125 118.863 119.070 -0.552 0.000 2.462 67 H HA 0.031 4.587 4.556 0.000 0.000 0.292 67 H C 1.330 176.507 175.328 -0.252 0.000 1.049 67 H CA 1.148 56.922 56.048 -0.456 0.000 1.334 67 H CB -0.123 29.138 29.762 -0.835 0.000 1.404 67 H HN 0.440 nan 8.280 nan 0.000 0.544 68 G N -0.660 108.040 108.800 -0.167 0.000 2.582 68 G HA2 0.046 4.006 3.960 0.000 0.000 0.232 68 G HA3 0.046 4.006 3.960 0.000 0.000 0.232 68 G C 1.151 175.974 174.900 -0.128 0.000 1.458 68 G CA 0.459 45.498 45.100 -0.101 0.000 1.062 68 G HN 0.374 nan 8.290 nan 0.000 0.566 69 T N -2.969 111.534 114.554 -0.084 0.000 3.057 69 T HA 0.030 4.380 4.350 0.000 0.000 0.254 69 T C 1.522 176.211 174.700 -0.018 0.000 1.094 69 T CA 1.276 63.349 62.100 -0.046 0.000 1.088 69 T CB 0.034 68.892 68.868 -0.017 0.000 0.934 69 T HN 0.392 nan 8.240 nan 0.000 0.497 70 D N 0.799 121.175 120.400 -0.038 0.000 2.108 70 D HA -0.149 4.491 4.640 0.000 0.000 0.190 70 D C 1.523 177.926 176.300 0.172 0.000 0.995 70 D CA 1.407 55.434 54.000 0.044 0.000 0.834 70 D CB -0.314 40.496 40.800 0.017 0.000 0.967 70 D HN 0.289 nan 8.370 nan 0.000 0.446 71 F N 0.805 120.695 119.950 -0.101 0.000 2.126 71 F HA -0.038 4.489 4.527 0.000 0.000 0.299 71 F C 2.471 178.233 175.800 -0.063 0.000 1.096 71 F CA 0.977 58.930 58.000 -0.078 0.000 1.255 71 F CB -1.240 37.708 39.000 -0.087 0.000 0.997 71 F HN 0.041 nan 8.300 nan 0.000 0.479 72 A N 0.055 122.950 122.820 0.126 0.000 1.892 72 A HA -0.273 4.047 4.320 0.000 0.000 0.218 72 A C 2.362 179.957 177.584 0.019 0.000 1.188 72 A CA 2.568 54.631 52.037 0.045 0.000 0.631 72 A CB -1.395 17.612 19.000 0.011 0.000 0.822 72 A HN 0.424 nan 8.150 nan 0.000 0.447 73 S N -0.729 114.983 115.700 0.020 0.000 2.537 73 S HA -0.093 4.377 4.470 0.000 0.000 0.240 73 S C 1.512 176.105 174.600 -0.012 0.000 0.981 73 S CA 1.199 59.402 58.200 0.006 0.000 0.948 73 S CB -0.335 62.873 63.200 0.013 0.000 0.759 73 S HN 0.621 nan 8.310 nan 0.000 0.531 74 R N 0.065 120.545 120.500 -0.033 0.000 2.397 74 R HA 0.339 4.679 4.340 0.000 0.000 0.241 74 R C 1.340 177.590 176.300 -0.083 0.000 0.914 74 R CA 0.368 56.420 56.100 -0.080 0.000 1.071 74 R CB 0.302 30.501 30.300 -0.169 0.000 1.116 74 R HN 0.508 nan 8.270 nan 0.000 0.524 75 G N 1.509 110.278 108.800 -0.051 0.000 2.141 75 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 75 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 75 G C 0.077 174.948 174.900 -0.048 0.000 0.982 75 G CA -0.328 44.746 45.100 -0.043 0.000 0.662 75 G HN 0.244 nan 8.290 nan 0.000 0.527 76 I N 1.754 122.294 120.570 -0.049 0.000 2.310 76 I HA 0.302 4.473 4.170 0.000 0.000 0.287 76 I C 0.068 176.220 176.117 0.059 0.000 1.073 76 I CA -0.349 60.941 61.300 -0.018 0.000 1.216 76 I CB 0.738 38.685 38.000 -0.089 0.000 1.415 76 I HN 0.125 nan 8.210 nan 0.000 0.480 77 E N 6.825 127.044 120.200 0.031 0.000 2.134 77 E HA 0.547 4.897 4.350 0.000 0.000 0.278 77 E C -0.928 175.687 176.600 0.026 0.000 0.959 77 E CA -0.803 55.613 56.400 0.026 0.000 0.783 77 E CB 1.884 31.589 29.700 0.007 0.000 1.095 77 E HN 0.365 nan 8.360 nan 0.000 0.399 78 M N 1.457 121.069 119.600 0.019 0.000 2.383 78 M HA 0.199 4.679 4.480 0.000 0.000 0.325 78 M C 0.828 177.124 176.300 -0.007 0.000 1.092 78 M CA -0.203 55.102 55.300 0.009 0.000 0.961 78 M CB 2.024 34.625 32.600 0.003 0.000 1.672 78 M HN 0.336 nan 8.290 nan 0.000 0.438 79 S N 0.569 116.267 115.700 -0.003 0.000 2.368 79 S HA -0.045 4.425 4.470 0.000 0.000 0.224 79 S C 0.399 174.992 174.600 -0.013 0.000 1.029 79 S CA 1.056 59.252 58.200 -0.007 0.000 0.988 79 S CB -0.013 63.187 63.200 -0.001 0.000 0.838 79 S HN 0.747 nan 8.310 nan 0.000 0.462 80 E N -0.313 119.884 120.200 -0.005 0.000 2.372 80 E HA 0.483 4.833 4.350 0.000 0.000 0.279 80 E C -2.100 174.511 176.600 0.019 0.000 0.946 80 E CA -0.492 55.909 56.400 0.001 0.000 0.769 80 E CB 1.944 31.655 29.700 0.018 0.000 1.230 80 E HN -0.077 nan 8.360 nan 0.000 0.442 81 V N 3.549 123.491 119.914 0.046 0.000 2.443 81 V HA 0.525 4.645 4.120 0.000 0.000 0.293 81 V C -0.664 175.560 176.094 0.216 0.000 1.021 81 V CA -0.704 61.651 62.300 0.092 0.000 0.848 81 V CB 1.350 33.185 31.823 0.019 0.000 0.998 81 V HN 0.600 nan 8.190 nan 0.000 0.424 82 R N 3.355 123.965 120.500 0.183 0.000 2.664 82 R HA 0.698 5.038 4.340 0.000 0.000 0.286 82 R C -0.884 175.531 176.300 0.193 0.000 0.967 82 R CA -0.730 55.480 56.100 0.183 0.000 0.933 82 R CB 1.708 32.065 30.300 0.096 0.000 1.146 82 R HN 0.592 nan 8.270 nan 0.000 0.468 83 L N 2.068 123.348 121.223 0.094 0.000 2.276 83 L HA 0.410 4.750 4.340 0.000 0.000 0.286 83 L C -0.669 176.152 176.870 -0.082 0.000 1.061 83 L CA -0.044 54.726 54.840 -0.117 0.000 0.807 83 L CB 0.884 42.681 42.059 -0.436 0.000 1.177 83 L HN 0.536 nan 8.230 nan 0.000 0.429 84 N N 4.743 123.402 118.700 -0.069 0.000 2.936 84 N HA 0.048 4.788 4.740 0.000 0.000 0.243 84 N C 0.754 176.226 175.510 -0.062 0.000 1.149 84 N CA -0.372 52.652 53.050 -0.043 0.000 0.914 84 N CB 0.408 38.885 38.487 -0.017 0.000 1.179 84 N HN 0.755 nan 8.380 nan 0.000 0.502 85 L N 2.287 123.469 121.223 -0.068 0.000 2.129 85 L HA -0.141 4.199 4.340 0.000 0.000 0.212 85 L C 1.322 178.179 176.870 -0.022 0.000 1.087 85 L CA 1.812 56.621 54.840 -0.050 0.000 0.757 85 L CB -0.166 41.893 42.059 0.001 0.000 0.896 85 L HN 0.444 nan 8.230 nan 0.000 0.434 86 D N -0.804 119.586 120.400 -0.016 0.000 2.097 86 D HA -0.193 4.447 4.640 0.000 0.000 0.197 86 D C 2.114 178.406 176.300 -0.014 0.000 0.984 86 D CA 1.086 55.080 54.000 -0.009 0.000 0.826 86 D CB 0.054 40.849 40.800 -0.007 0.000 0.973 86 D HN 0.178 nan 8.370 nan 0.000 0.460 87 K N 0.958 121.348 120.400 -0.017 0.000 2.057 87 K HA -0.065 4.255 4.320 0.000 0.000 0.207 87 K C 2.068 178.655 176.600 -0.021 0.000 1.049 87 K CA 0.853 57.131 56.287 -0.015 0.000 0.931 87 K CB -0.441 32.052 32.500 -0.011 0.000 0.714 87 K HN 0.069 nan 8.250 nan 0.000 0.440 88 M N -0.667 118.911 119.600 -0.037 0.000 2.213 88 M HA -0.119 4.361 4.480 0.000 0.000 0.263 88 M C 1.454 177.726 176.300 -0.046 0.000 1.062 88 M CA 1.361 56.630 55.300 -0.050 0.000 1.105 88 M CB 0.061 32.602 32.600 -0.098 0.000 1.385 88 M HN 0.149 nan 8.290 nan 0.000 0.417 89 M N -0.607 118.973 119.600 -0.033 0.000 2.349 89 M HA -0.112 4.368 4.480 0.000 0.000 0.266 89 M C 1.867 178.158 176.300 -0.016 0.000 1.076 89 M CA 1.277 56.566 55.300 -0.019 0.000 1.126 89 M CB -1.058 31.545 32.600 0.006 0.000 1.392 89 M HN 0.426 nan 8.290 nan 0.000 0.440 90 E N 0.355 120.546 120.200 -0.015 0.000 2.031 90 E HA -0.239 4.111 4.350 0.000 0.000 0.193 90 E C 2.082 178.673 176.600 -0.015 0.000 0.994 90 E CA 1.095 57.487 56.400 -0.013 0.000 0.800 90 E CB 0.014 29.707 29.700 -0.011 0.000 0.752 90 E HN 0.328 nan 8.360 nan 0.000 0.447 91 Q N 1.355 121.146 119.800 -0.015 0.000 2.112 91 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 91 Q C 2.072 178.061 176.000 -0.018 0.000 0.987 91 Q CA 1.874 57.670 55.803 -0.012 0.000 0.858 91 Q CB -0.246 28.489 28.738 -0.004 0.000 0.905 91 Q HN 0.212 nan 8.270 nan 0.000 0.420 92 K N -0.426 119.959 120.400 -0.025 0.000 2.057 92 K HA -0.090 4.230 4.320 0.000 0.000 0.207 92 K C 2.128 178.710 176.600 -0.030 0.000 1.049 92 K CA 1.578 57.846 56.287 -0.032 0.000 0.931 92 K CB 0.013 32.491 32.500 -0.037 0.000 0.714 92 K HN 0.099 nan 8.250 nan 0.000 0.440 93 S N 0.292 115.977 115.700 -0.025 0.000 2.368 93 S HA -0.097 4.373 4.470 0.000 0.000 0.224 93 S C 1.898 176.481 174.600 -0.029 0.000 1.029 93 S CA 1.721 59.906 58.200 -0.025 0.000 0.988 93 S CB -0.355 62.833 63.200 -0.019 0.000 0.838 93 S HN 0.436 nan 8.310 nan 0.000 0.462 94 T N 2.356 116.895 114.554 -0.026 0.000 2.759 94 T HA -0.067 4.283 4.350 0.000 0.000 0.269 94 T C 2.102 176.782 174.700 -0.033 0.000 1.042 94 T CA 1.258 63.342 62.100 -0.027 0.000 1.140 94 T CB -0.449 68.406 68.868 -0.021 0.000 0.864 94 T HN 0.469 nan 8.240 nan 0.000 0.455 95 A N 0.828 123.628 122.820 -0.034 0.000 1.873 95 A HA -0.023 4.297 4.320 0.000 0.000 0.215 95 A C 2.579 180.131 177.584 -0.053 0.000 1.186 95 A CA 1.298 53.312 52.037 -0.040 0.000 0.616 95 A CB -0.965 18.013 19.000 -0.037 0.000 0.823 95 A HN 0.347 nan 8.150 nan 0.000 0.442 96 V N 0.354 120.236 119.914 -0.053 0.000 2.255 96 V HA -0.300 3.820 4.120 0.000 0.000 0.247 96 V C 2.544 178.595 176.094 -0.071 0.000 1.051 96 V CA 2.460 64.721 62.300 -0.064 0.000 1.018 96 V CB -0.721 31.068 31.823 -0.056 0.000 0.641 96 V HN 0.679 nan 8.190 nan 0.000 0.445 97 K N 0.094 120.460 120.400 -0.058 0.000 2.074 97 K HA -0.231 4.089 4.320 0.000 0.000 0.209 97 K C 2.154 178.714 176.600 -0.067 0.000 1.048 97 K CA 1.749 58.002 56.287 -0.058 0.000 0.926 97 K CB -0.343 32.131 32.500 -0.043 0.000 0.713 97 K HN 0.453 nan 8.250 nan 0.000 0.444 98 A N 0.906 123.689 122.820 -0.063 0.000 1.898 98 A HA -0.078 4.242 4.320 0.000 0.000 0.216 98 A C 2.051 179.582 177.584 -0.088 0.000 1.181 98 A CA 1.101 53.097 52.037 -0.068 0.000 0.620 98 A CB -0.466 18.500 19.000 -0.057 0.000 0.819 98 A HN 0.309 nan 8.150 nan 0.000 0.442 99 L N 0.152 121.317 121.223 -0.097 0.000 2.217 99 L HA -0.124 4.216 4.340 0.000 0.000 0.211 99 L C 2.896 179.656 176.870 -0.184 0.000 1.107 99 L CA 1.600 56.363 54.840 -0.128 0.000 0.783 99 L CB -0.738 41.250 42.059 -0.118 0.000 0.919 99 L HN 0.673 nan 8.230 nan 0.000 0.442 100 T N -3.611 110.844 114.554 -0.164 0.000 2.812 100 T HA -0.059 4.291 4.350 0.000 0.000 0.264 100 T C 1.956 176.539 174.700 -0.195 0.000 1.042 100 T CA 0.910 62.891 62.100 -0.199 0.000 1.140 100 T CB -0.753 68.028 68.868 -0.146 0.000 0.870 100 T HN 0.336 nan 8.240 nan 0.000 0.445 101 G N 1.117 109.838 108.800 -0.131 0.000 2.422 101 G HA2 0.119 4.079 3.960 0.000 0.000 0.218 101 G HA3 0.119 4.079 3.960 0.000 0.000 0.218 101 G C 1.684 176.527 174.900 -0.095 0.000 1.140 101 G CA 0.586 45.628 45.100 -0.097 0.000 0.775 101 G HN 0.652 nan 8.290 nan 0.000 0.545 102 G N 1.098 109.828 108.800 -0.118 0.000 2.422 102 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 102 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 102 G C 1.645 176.461 174.900 -0.140 0.000 1.146 102 G CA 0.772 45.817 45.100 -0.093 0.000 0.769 102 G HN 0.324 nan 8.290 nan 0.000 0.547 103 I N 1.855 122.237 120.570 -0.313 0.000 2.179 103 I HA -0.135 4.035 4.170 0.000 0.000 0.242 103 I C 3.286 179.084 176.117 -0.533 0.000 1.088 103 I CA 1.288 62.258 61.300 -0.550 0.000 1.357 103 I CB -1.377 36.133 38.000 -0.817 0.000 1.051 103 I HN 0.261 nan 8.210 nan 0.000 0.409 104 A N 0.202 122.794 122.820 -0.379 0.000 1.908 104 A HA -0.284 4.036 4.320 0.000 0.000 0.218 104 A C 2.382 179.953 177.584 -0.023 0.000 1.181 104 A CA 1.950 53.860 52.037 -0.212 0.000 0.627 104 A CB -1.224 17.716 19.000 -0.100 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.445 105 H N -0.158 118.868 119.070 -0.073 0.000 2.423 105 H HA 0.005 4.561 4.556 0.000 0.000 0.297 105 H C 1.827 177.178 175.328 0.038 0.000 1.075 105 H CA 1.627 57.671 56.048 -0.007 0.000 1.342 105 H CB -0.082 29.668 29.762 -0.021 0.000 1.395 105 H HN 0.444 nan 8.280 nan 0.000 0.530 106 L N -0.299 120.945 121.223 0.036 0.000 2.141 106 L HA -0.148 4.192 4.340 0.000 0.000 0.209 106 L C 2.434 179.431 176.870 0.212 0.000 1.094 106 L CA 0.422 55.313 54.840 0.085 0.000 0.763 106 L CB -0.429 41.709 42.059 0.132 0.000 0.908 106 L HN 0.159 nan 8.230 nan 0.000 0.437 107 F N 0.717 120.651 119.950 -0.026 0.000 2.128 107 F HA -0.163 4.364 4.527 0.000 0.000 0.295 107 F C 2.610 178.387 175.800 -0.039 0.000 1.100 107 F CA 1.136 59.129 58.000 -0.012 0.000 1.260 107 F CB -0.790 38.205 39.000 -0.008 0.000 1.009 107 F HN 0.020 nan 8.300 nan 0.000 0.476 108 K N 0.412 120.892 120.400 0.132 0.000 2.044 108 K HA -0.278 4.043 4.320 0.000 0.000 0.210 108 K C 2.176 178.744 176.600 -0.053 0.000 1.049 108 K CA 1.909 58.206 56.287 0.015 0.000 0.927 108 K CB -0.348 32.128 32.500 -0.040 0.000 0.713 108 K HN 0.307 nan 8.250 nan 0.000 0.443 109 Q N 0.221 119.935 119.800 -0.142 0.000 2.050 109 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 109 Q C 1.132 177.110 176.000 -0.037 0.000 0.980 109 Q CA 1.523 57.245 55.803 -0.134 0.000 0.840 109 Q CB 0.053 28.669 28.738 -0.205 0.000 0.898 109 Q HN 0.395 nan 8.270 nan 0.000 0.424 110 N N 0.573 119.277 118.700 0.007 0.000 2.383 110 N HA 0.006 4.746 4.740 0.000 0.000 0.192 110 N C -0.610 174.897 175.510 -0.004 0.000 1.141 110 N CA 0.291 53.350 53.050 0.016 0.000 0.851 110 N CB 0.373 38.890 38.487 0.051 0.000 0.976 110 N HN 0.206 nan 8.380 nan 0.000 0.465 111 K N 0.015 120.411 120.400 -0.006 0.000 3.096 111 K HA -0.130 4.190 4.320 0.000 0.000 0.266 111 K C -0.791 175.785 176.600 -0.040 0.000 1.043 111 K CA 0.126 56.405 56.287 -0.013 0.000 0.758 111 K CB -1.546 30.947 32.500 -0.011 0.000 1.260 111 K HN -0.036 nan 8.250 nan 0.000 0.481 112 V N 1.097 120.964 119.914 -0.077 0.000 2.509 112 V HA 0.192 4.312 4.120 0.000 0.000 0.284 112 V C 0.673 176.682 176.094 -0.142 0.000 1.047 112 V CA -0.730 61.441 62.300 -0.215 0.000 0.952 112 V CB 1.820 33.279 31.823 -0.606 0.000 0.988 112 V HN 0.066 nan 8.190 nan 0.000 0.469 113 V N 4.633 124.478 119.914 -0.115 0.000 2.385 113 V HA 0.199 4.319 4.120 0.000 0.000 0.269 113 V C -0.111 175.999 176.094 0.026 0.000 1.043 113 V CA -0.459 61.827 62.300 -0.023 0.000 0.906 113 V CB 0.842 32.654 31.823 -0.018 0.000 0.995 113 V HN 0.890 nan 8.190 nan 0.000 0.467 114 H N 5.348 124.421 119.070 0.005 0.000 2.705 114 H HA 0.451 5.007 4.556 0.000 0.000 0.291 114 H C -0.737 174.626 175.328 0.058 0.000 1.085 114 H CA -0.586 55.508 56.048 0.076 0.000 1.357 114 H CB 1.099 30.989 29.762 0.214 0.000 1.419 114 H HN 0.338 nan 8.280 nan 0.000 0.462 115 V N 6.755 126.671 119.914 0.003 0.000 2.318 115 V HA 0.108 4.228 4.120 0.000 0.000 0.271 115 V C 0.541 176.539 176.094 -0.160 0.000 1.030 115 V CA -0.978 61.249 62.300 -0.123 0.000 0.844 115 V CB 0.564 32.380 31.823 -0.011 0.000 1.015 115 V HN 0.763 nan 8.190 nan 0.000 0.460 116 N N 4.024 122.533 118.700 -0.318 0.000 2.411 116 N HA 0.559 5.299 4.740 0.000 0.000 0.259 116 N C 0.090 175.592 175.510 -0.012 0.000 1.103 116 N CA 0.949 53.922 53.050 -0.129 0.000 0.954 116 N CB 1.449 39.848 38.487 -0.147 0.000 1.085 116 N HN 0.984 nan 8.380 nan 0.000 0.485 117 G N 2.111 110.941 108.800 0.051 0.000 2.347 117 G HA2 0.057 4.017 3.960 0.000 0.000 0.303 117 G HA3 0.057 4.017 3.960 0.000 0.000 0.303 117 G C -2.093 172.878 174.900 0.118 0.000 1.481 117 G CA -0.893 44.258 45.100 0.084 0.000 0.914 117 G HN 0.379 nan 8.290 nan 0.000 0.638 118 Y N 0.866 121.196 120.300 0.049 0.000 2.377 118 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 118 Y C 0.969 176.902 175.900 0.055 0.000 1.108 118 Y CA 1.079 59.217 58.100 0.064 0.000 1.308 118 Y CB 1.331 39.828 38.460 0.063 0.000 1.216 118 Y HN 0.747 nan 8.280 nan 0.000 0.518 119 G N 5.210 114.102 108.800 0.152 0.000 2.388 119 G HA2 0.504 4.464 3.960 0.000 0.000 0.330 119 G HA3 0.504 4.464 3.960 0.000 0.000 0.330 119 G C -1.624 173.396 174.900 0.200 0.000 1.142 119 G CA -0.856 44.330 45.100 0.145 0.000 0.908 119 G HN 0.588 nan 8.290 nan 0.000 0.473 120 K N 2.188 122.674 120.400 0.143 0.000 2.513 120 K HA 0.373 4.693 4.320 0.000 0.000 0.251 120 K C -0.650 175.989 176.600 0.066 0.000 0.939 120 K CA -0.821 55.536 56.287 0.115 0.000 0.793 120 K CB 1.831 34.395 32.500 0.105 0.000 1.241 120 K HN 0.399 nan 8.250 nan 0.000 0.431 121 I N 4.664 125.263 120.570 0.049 0.000 2.406 121 I HA -0.012 4.158 4.170 0.000 0.000 0.293 121 I C 1.176 177.306 176.117 0.022 0.000 1.101 121 I CA 0.174 61.492 61.300 0.030 0.000 1.334 121 I CB 0.826 38.839 38.000 0.022 0.000 1.421 121 I HN 0.739 nan 8.210 nan 0.000 0.513 122 T N 1.318 115.883 114.554 0.020 0.000 3.122 122 T HA 0.425 4.775 4.350 0.000 0.000 0.250 122 T C 0.521 175.226 174.700 0.007 0.000 1.067 122 T CA -0.254 61.854 62.100 0.013 0.000 0.966 122 T CB 0.252 69.129 68.868 0.015 0.000 1.002 122 T HN 0.759 nan 8.240 nan 0.000 0.542 123 G N 0.433 109.236 108.800 0.005 0.000 2.404 123 G HA2 0.313 4.273 3.960 0.000 0.000 0.298 123 G HA3 0.313 4.273 3.960 0.000 0.000 0.298 123 G C 0.003 174.902 174.900 -0.002 0.000 1.577 123 G CA -0.523 44.577 45.100 0.001 0.000 0.847 123 G HN 0.018 nan 8.290 nan 0.000 0.598 124 K N -0.337 120.059 120.400 -0.007 0.000 2.242 124 K HA -0.127 4.193 4.320 0.000 0.000 0.206 124 K C 0.789 177.383 176.600 -0.010 0.000 1.045 124 K CA 1.881 58.161 56.287 -0.012 0.000 0.930 124 K CB -0.038 32.453 32.500 -0.015 0.000 0.726 124 K HN 0.434 nan 8.250 nan 0.000 0.462 125 N N 0.001 118.698 118.700 -0.005 0.000 2.387 125 N HA 0.013 4.753 4.740 0.000 0.000 0.259 125 N C -1.135 174.375 175.510 -0.000 0.000 1.369 125 N CA -0.048 52.999 53.050 -0.004 0.000 0.867 125 N CB 1.318 39.803 38.487 -0.005 0.000 1.341 125 N HN 0.197 nan 8.380 nan 0.000 0.495 126 Q N 1.106 120.908 119.800 0.003 0.000 2.331 126 Q HA 0.493 4.833 4.340 0.000 0.000 0.272 126 Q C -1.790 174.217 176.000 0.012 0.000 1.062 126 Q CA -0.526 55.280 55.803 0.006 0.000 0.806 126 Q CB 2.639 31.380 28.738 0.006 0.000 1.312 126 Q HN -0.121 nan 8.270 nan 0.000 0.431 127 V N 2.451 122.374 119.914 0.015 0.000 2.588 127 V HA 0.526 4.646 4.120 0.000 0.000 0.304 127 V C -0.680 175.431 176.094 0.029 0.000 1.042 127 V CA -0.539 61.776 62.300 0.025 0.000 0.877 127 V CB 2.175 34.012 31.823 0.024 0.000 0.996 127 V HN 0.844 nan 8.190 nan 0.000 0.425 128 T N 3.839 118.416 114.554 0.040 0.000 2.807 128 T HA 0.741 5.091 4.350 0.000 0.000 0.279 128 T C -0.174 174.564 174.700 0.064 0.000 0.993 128 T CA -0.345 61.781 62.100 0.042 0.000 0.970 128 T CB 1.672 70.562 68.868 0.036 0.000 0.950 128 T HN 0.923 nan 8.240 nan 0.000 0.441 129 A N 2.558 125.412 122.820 0.058 0.000 2.304 129 A HA 0.644 4.964 4.320 0.000 0.000 0.314 129 A C 0.256 177.882 177.584 0.071 0.000 1.187 129 A CA -0.712 51.371 52.037 0.077 0.000 0.810 129 A CB 0.537 19.571 19.000 0.057 0.000 1.183 129 A HN 0.684 nan 8.150 nan 0.000 0.487 130 T N 3.145 117.760 114.554 0.101 0.000 2.747 130 T HA 0.148 4.498 4.350 0.000 0.000 0.301 130 T C 0.887 175.633 174.700 0.077 0.000 0.952 130 T CA -0.106 62.039 62.100 0.075 0.000 0.983 130 T CB 0.331 69.239 68.868 0.066 0.000 0.930 130 T HN 0.617 nan 8.240 nan 0.000 0.494 131 K N 2.681 123.108 120.400 0.046 0.000 2.720 131 K HA 0.098 4.418 4.320 0.000 0.000 0.206 131 K C 1.657 178.281 176.600 0.040 0.000 1.000 131 K CA 0.357 56.666 56.287 0.036 0.000 1.067 131 K CB -0.429 32.080 32.500 0.015 0.000 0.861 131 K HN 0.788 nan 8.250 nan 0.000 0.492 132 A N 1.710 124.562 122.820 0.053 0.000 3.275 132 A HA -0.252 4.068 4.320 0.000 0.000 0.241 132 A C 0.993 178.593 177.584 0.027 0.000 0.607 132 A CA 1.917 53.982 52.037 0.047 0.000 1.181 132 A CB -1.616 17.415 19.000 0.051 0.000 1.304 132 A HN 0.665 nan 8.150 nan 0.000 0.682 133 D N -0.319 120.093 120.400 0.021 0.000 2.690 133 D HA 0.393 5.033 4.640 0.000 0.000 0.236 133 D C 1.345 177.651 176.300 0.010 0.000 1.218 133 D CA 0.961 54.969 54.000 0.013 0.000 0.829 133 D CB -0.539 40.267 40.800 0.011 0.000 1.009 133 D HN 1.960 nan 8.370 nan 0.000 0.482 134 G N -0.200 108.606 108.800 0.011 0.000 2.347 134 G HA2 -0.274 3.686 3.960 0.000 0.000 0.247 134 G HA3 -0.274 3.686 3.960 0.000 0.000 0.247 134 G C 0.809 175.715 174.900 0.009 0.000 1.037 134 G CA 0.148 45.252 45.100 0.006 0.000 0.622 134 G HN 0.835 nan 8.290 nan 0.000 0.521 135 G N 0.381 109.187 108.800 0.011 0.000 2.647 135 G HA2 0.537 4.497 3.960 0.000 0.000 0.234 135 G HA3 0.537 4.497 3.960 0.000 0.000 0.234 135 G C 0.487 175.397 174.900 0.015 0.000 1.252 135 G CA 1.709 46.815 45.100 0.011 0.000 0.846 135 G HN 1.657 nan 8.290 nan 0.000 0.589 136 T N -2.159 112.403 114.554 0.013 0.000 2.888 136 T HA 0.698 5.048 4.350 0.000 0.000 0.288 136 T C -0.777 173.931 174.700 0.013 0.000 1.063 136 T CA -0.861 61.250 62.100 0.017 0.000 1.010 136 T CB 2.358 71.235 68.868 0.016 0.000 1.214 136 T HN 0.744 nan 8.240 nan 0.000 0.533 137 Q N 0.111 119.921 119.800 0.016 0.000 2.378 137 Q HA 0.585 4.925 4.340 0.000 0.000 0.262 137 Q C -2.344 173.665 176.000 0.015 0.000 0.978 137 Q CA -0.601 55.208 55.803 0.011 0.000 0.918 137 Q CB 1.976 30.718 28.738 0.007 0.000 1.415 137 Q HN 0.786 nan 8.270 nan 0.000 0.409 138 V N 4.767 124.687 119.914 0.011 0.000 2.604 138 V HA 0.696 4.816 4.120 0.000 0.000 0.305 138 V C -0.649 175.450 176.094 0.009 0.000 1.043 138 V CA -0.625 61.682 62.300 0.012 0.000 0.888 138 V CB 1.792 33.621 31.823 0.010 0.000 0.995 138 V HN 0.768 nan 8.190 nan 0.000 0.429 139 I N 3.259 123.834 120.570 0.009 0.000 2.466 139 I HA 0.420 4.590 4.170 0.000 0.000 0.289 139 I C -0.629 175.490 176.117 0.004 0.000 1.026 139 I CA -0.199 61.104 61.300 0.005 0.000 1.078 139 I CB 1.959 39.961 38.000 0.004 0.000 1.249 139 I HN 0.497 nan 8.210 nan 0.000 0.429 140 D N 4.573 124.974 120.400 0.002 0.000 2.274 140 D HA 0.368 5.008 4.640 0.000 0.000 0.239 140 D C -0.247 176.051 176.300 -0.003 0.000 1.104 140 D CA 0.024 54.025 54.000 0.001 0.000 0.840 140 D CB 2.179 42.980 40.800 0.002 0.000 1.100 140 D HN 0.438 nan 8.370 nan 0.000 0.477 141 T N 0.568 115.118 114.554 -0.006 0.000 2.903 141 T HA 0.215 4.566 4.350 0.000 0.000 0.299 141 T C 0.877 175.566 174.700 -0.017 0.000 1.093 141 T CA -0.637 61.454 62.100 -0.015 0.000 1.002 141 T CB 1.706 70.561 68.868 -0.022 0.000 1.127 141 T HN 0.139 nan 8.240 nan 0.000 0.488 142 K N 1.490 121.873 120.400 -0.029 0.000 2.103 142 K HA 0.137 4.457 4.320 0.000 0.000 0.204 142 K C 0.507 177.092 176.600 -0.025 0.000 1.052 142 K CA 0.750 57.021 56.287 -0.026 0.000 0.945 142 K CB 0.091 32.572 32.500 -0.032 0.000 0.722 142 K HN 0.424 nan 8.250 nan 0.000 0.443 143 N N 0.271 118.943 118.700 -0.047 0.000 2.240 143 N HA 0.388 5.128 4.740 0.000 0.000 0.302 143 N C -1.055 174.461 175.510 0.010 0.000 1.106 143 N CA -0.488 52.563 53.050 0.003 0.000 0.778 143 N CB 2.304 40.774 38.487 -0.030 0.000 1.431 143 N HN -0.090 nan 8.380 nan 0.000 0.479 144 I N 1.512 122.126 120.570 0.074 0.000 2.466 144 I HA 0.317 4.487 4.170 0.000 0.000 0.289 144 I C -0.989 175.205 176.117 0.129 0.000 1.026 144 I CA -0.864 60.472 61.300 0.061 0.000 1.078 144 I CB 2.139 40.161 38.000 0.036 0.000 1.249 144 I HN 0.159 nan 8.210 nan 0.000 0.429 145 L N 8.152 129.422 121.223 0.078 0.000 2.316 145 L HA 0.564 4.904 4.340 0.000 0.000 0.280 145 L C -0.693 176.210 176.870 0.056 0.000 1.006 145 L CA -0.196 54.695 54.840 0.086 0.000 0.836 145 L CB 1.053 43.117 42.059 0.008 0.000 1.221 145 L HN 0.409 nan 8.230 nan 0.000 0.418 146 I N 5.430 126.044 120.570 0.073 0.000 2.337 146 I HA 0.467 4.637 4.170 0.000 0.000 0.291 146 I C 0.549 176.693 176.117 0.046 0.000 1.046 146 I CA 0.071 61.404 61.300 0.055 0.000 1.324 146 I CB 1.259 39.294 38.000 0.058 0.000 1.409 146 I HN 0.826 nan 8.210 nan 0.000 0.494 147 A N 3.699 126.542 122.820 0.037 0.000 3.234 147 A HA 0.234 4.554 4.320 0.000 0.000 0.247 147 A C 0.932 178.542 177.584 0.043 0.000 0.938 147 A CA -0.350 51.704 52.037 0.028 0.000 1.039 147 A CB -0.333 18.673 19.000 0.011 0.000 1.197 147 A HN 0.747 nan 8.150 nan 0.000 0.498 148 T N -2.955 111.639 114.554 0.066 0.000 3.118 148 T HA 0.387 4.737 4.350 0.000 0.000 0.260 148 T C 1.500 176.276 174.700 0.126 0.000 1.139 148 T CA 1.230 63.394 62.100 0.108 0.000 1.085 148 T CB -0.299 68.665 68.868 0.161 0.000 0.934 148 T HN 2.063 nan 8.240 nan 0.000 0.518 149 G N 1.645 110.496 108.800 0.086 0.000 2.550 149 G HA2 -0.144 3.816 3.960 0.000 0.000 0.277 149 G HA3 -0.144 3.816 3.960 0.000 0.000 0.277 149 G C 0.055 175.021 174.900 0.109 0.000 1.190 149 G CA 0.502 45.642 45.100 0.066 0.000 0.971 149 G HN 1.604 nan 8.290 nan 0.000 0.559 150 S N -0.636 115.105 115.700 0.068 0.000 2.794 150 S HA 0.836 5.306 4.470 0.000 0.000 0.299 150 S C -0.667 173.948 174.600 0.024 0.000 1.179 150 S CA 0.401 58.656 58.200 0.093 0.000 0.838 150 S CB 2.460 65.694 63.200 0.057 0.000 1.206 150 S HN 1.850 nan 8.310 nan 0.000 0.523 151 E N -0.649 119.589 120.200 0.062 0.000 2.449 151 E HA 0.640 4.990 4.350 0.000 0.000 0.278 151 E C -1.432 175.198 176.600 0.050 0.000 0.992 151 E CA -1.260 55.149 56.400 0.016 0.000 0.807 151 E CB 1.331 31.069 29.700 0.064 0.000 1.350 151 E HN 0.411 nan 8.360 nan 0.000 0.462 152 V N 1.289 121.226 119.914 0.038 0.000 2.843 152 V HA 0.124 4.244 4.120 0.000 0.000 0.305 152 V C 0.139 176.273 176.094 0.066 0.000 1.065 152 V CA 0.223 62.553 62.300 0.050 0.000 1.116 152 V CB 1.195 33.045 31.823 0.044 0.000 0.968 152 V HN 0.726 nan 8.190 nan 0.000 0.487 153 T N 6.820 121.413 114.554 0.065 0.000 2.845 153 T HA 0.401 4.751 4.350 0.000 0.000 0.288 153 T C -2.275 172.467 174.700 0.070 0.000 0.980 153 T CA -0.653 61.483 62.100 0.060 0.000 1.071 153 T CB 1.415 70.310 68.868 0.045 0.000 0.941 153 T HN 0.621 nan 8.240 nan 0.000 0.487 154 P HA 0.405 nan 4.420 nan 0.000 0.287 154 P C -1.155 176.211 177.300 0.111 0.000 1.270 154 P CA -0.802 62.354 63.100 0.094 0.000 0.844 154 P CB 0.909 32.655 31.700 0.077 0.000 1.068 155 F N 4.708 124.660 119.950 0.005 0.000 2.368 155 F HA 0.309 4.836 4.527 0.000 0.000 0.362 155 F C -1.927 173.871 175.800 -0.004 0.000 1.137 155 F CA -3.024 54.974 58.000 -0.003 0.000 1.161 155 F CB 0.384 39.382 39.000 -0.002 0.000 1.265 155 F HN 0.113 nan 8.300 nan 0.000 0.530 156 P HA 0.154 nan 4.420 nan 0.000 0.261 156 P C 0.598 178.024 177.300 0.209 0.000 1.183 156 P CA 1.253 64.404 63.100 0.085 0.000 0.761 156 P CB 0.981 32.662 31.700 -0.032 0.000 0.785 157 G N 3.135 112.032 108.800 0.163 0.000 2.284 157 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 157 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 157 G C -0.017 174.952 174.900 0.115 0.000 1.009 157 G CA -0.254 44.933 45.100 0.145 0.000 0.625 157 G HN 0.520 nan 8.290 nan 0.000 0.501 158 I N 2.233 122.893 120.570 0.150 0.000 2.404 158 I HA 0.502 4.673 4.170 0.000 0.000 0.293 158 I C -0.288 175.860 176.117 0.052 0.000 0.992 158 I CA -0.641 60.678 61.300 0.031 0.000 1.149 158 I CB 2.136 40.066 38.000 -0.117 0.000 1.315 158 I HN 0.012 nan 8.210 nan 0.000 0.446 159 T N 6.629 121.193 114.554 0.018 0.000 2.797 159 T HA 0.538 4.888 4.350 0.000 0.000 0.279 159 T C -0.008 174.695 174.700 0.004 0.000 0.991 159 T CA -0.405 61.708 62.100 0.022 0.000 0.979 159 T CB 1.282 70.160 68.868 0.017 0.000 0.943 159 T HN 0.271 nan 8.240 nan 0.000 0.444 160 I N 3.551 124.129 120.570 0.013 0.000 2.337 160 I HA 0.170 4.340 4.170 0.000 0.000 0.291 160 I C 0.643 176.758 176.117 -0.003 0.000 1.046 160 I CA -0.289 61.012 61.300 0.001 0.000 1.324 160 I CB 0.807 38.815 38.000 0.014 0.000 1.409 160 I HN 0.770 nan 8.210 nan 0.000 0.494 161 D N 4.055 124.445 120.400 -0.016 0.000 2.398 161 D HA -0.033 4.607 4.640 0.000 0.000 0.210 161 D C 0.380 176.667 176.300 -0.022 0.000 1.094 161 D CA -0.183 53.807 54.000 -0.017 0.000 0.839 161 D CB 0.224 41.010 40.800 -0.022 0.000 0.963 161 D HN 0.378 nan 8.370 nan 0.000 0.506 162 E N -0.279 119.906 120.200 -0.025 0.000 2.722 162 E HA -0.273 4.077 4.350 0.000 0.000 0.265 162 E C -0.016 176.558 176.600 -0.043 0.000 1.081 162 E CA 1.403 57.785 56.400 -0.030 0.000 0.781 162 E CB -1.509 28.180 29.700 -0.018 0.000 1.372 162 E HN 0.695 nan 8.360 nan 0.000 0.423 163 D N -1.600 118.768 120.400 -0.053 0.000 3.050 163 D HA 0.052 4.692 4.640 0.000 0.000 0.281 163 D C 1.448 177.695 176.300 -0.088 0.000 1.246 163 D CA 1.279 55.240 54.000 -0.064 0.000 1.073 163 D CB 0.089 40.858 40.800 -0.051 0.000 1.382 163 D HN 0.039 nan 8.370 nan 0.000 0.433 164 T N -1.237 113.269 114.554 -0.081 0.000 2.964 164 T HA 0.365 4.715 4.350 0.000 0.000 0.249 164 T C 0.219 174.862 174.700 -0.095 0.000 1.000 164 T CA -0.176 61.867 62.100 -0.096 0.000 0.992 164 T CB 0.191 69.011 68.868 -0.080 0.000 1.087 164 T HN 0.088 nan 8.240 nan 0.000 0.489 165 I N 3.890 124.414 120.570 -0.076 0.000 2.428 165 I HA 0.431 4.601 4.170 0.000 0.000 0.279 165 I C -0.354 175.729 176.117 -0.056 0.000 1.040 165 I CA -1.000 60.258 61.300 -0.071 0.000 1.171 165 I CB 1.531 39.494 38.000 -0.061 0.000 1.312 165 I HN 0.095 nan 8.210 nan 0.000 0.470 166 V N 2.768 122.644 119.914 -0.063 0.000 2.975 166 V HA 0.767 4.887 4.120 0.000 0.000 0.318 166 V C 0.269 176.354 176.094 -0.016 0.000 1.077 166 V CA -0.361 61.913 62.300 -0.043 0.000 1.000 166 V CB 1.782 33.567 31.823 -0.063 0.000 1.066 166 V HN 0.668 nan 8.190 nan 0.000 0.452 167 S N 1.372 117.074 115.700 0.002 0.000 2.745 167 S HA 0.377 4.847 4.470 0.000 0.000 0.292 167 S C 1.397 176.016 174.600 0.032 0.000 1.127 167 S CA 0.108 58.323 58.200 0.024 0.000 1.007 167 S CB 1.058 64.273 63.200 0.026 0.000 1.165 167 S HN 1.803 nan 8.310 nan 0.000 0.544 168 S N 0.348 116.077 115.700 0.049 0.000 2.402 168 S HA -0.164 4.306 4.470 0.000 0.000 0.233 168 S C 1.717 176.350 174.600 0.056 0.000 1.030 168 S CA 1.877 60.115 58.200 0.064 0.000 1.003 168 S CB -1.751 61.488 63.200 0.065 0.000 0.813 168 S HN 0.796 nan 8.310 nan 0.000 0.477 169 T N 2.016 116.590 114.554 0.033 0.000 2.708 169 T HA 0.021 4.371 4.350 0.000 0.000 0.266 169 T C 2.079 176.794 174.700 0.025 0.000 1.037 169 T CA 1.482 63.596 62.100 0.022 0.000 1.146 169 T CB -1.106 67.765 68.868 0.005 0.000 0.865 169 T HN 0.646 nan 8.240 nan 0.000 0.435 170 G N 0.892 109.699 108.800 0.013 0.000 2.408 170 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 170 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 170 G C 1.780 176.681 174.900 0.001 0.000 1.150 170 G CA 0.753 45.849 45.100 -0.006 0.000 0.776 170 G HN 0.577 nan 8.290 nan 0.000 0.542 171 A N 0.296 123.134 122.820 0.030 0.000 2.067 171 A HA 0.219 4.539 4.320 0.000 0.000 0.219 171 A C 2.216 179.979 177.584 0.299 0.000 1.158 171 A CA 0.699 52.789 52.037 0.088 0.000 0.661 171 A CB -0.239 18.838 19.000 0.128 0.000 0.801 171 A HN 0.358 nan 8.150 nan 0.000 0.452 172 L N -0.904 120.435 121.223 0.195 0.000 2.554 172 L HA 0.073 4.413 4.340 0.000 0.000 0.226 172 L C 0.939 177.919 176.870 0.183 0.000 1.137 172 L CA 0.537 55.489 54.840 0.188 0.000 0.863 172 L CB 0.256 42.367 42.059 0.087 0.000 0.985 172 L HN 0.222 nan 8.230 nan 0.000 0.451 173 S N -0.375 115.422 115.700 0.162 0.000 3.021 173 S HA 0.320 4.790 4.470 0.000 0.000 0.252 173 S C 0.279 174.926 174.600 0.079 0.000 0.996 173 S CA -0.520 57.750 58.200 0.117 0.000 1.084 173 S CB 0.353 63.583 63.200 0.050 0.000 1.021 173 S HN 0.073 nan 8.310 nan 0.000 0.566 174 L N 2.010 123.269 121.223 0.060 0.000 2.543 174 L HA 0.093 4.433 4.340 0.000 0.000 0.285 174 L C 1.392 178.233 176.870 -0.049 0.000 1.236 174 L CA -0.046 54.700 54.840 -0.156 0.000 0.871 174 L CB 0.382 42.053 42.059 -0.647 0.000 1.121 174 L HN 0.068 nan 8.230 nan 0.000 0.501 175 K N 2.282 122.633 120.400 -0.082 0.000 2.486 175 K HA 0.146 4.466 4.320 0.000 0.000 0.194 175 K C 0.081 176.661 176.600 -0.034 0.000 1.033 175 K CA 0.729 56.993 56.287 -0.037 0.000 1.004 175 K CB 0.089 32.562 32.500 -0.045 0.000 0.798 175 K HN 0.521 nan 8.250 nan 0.000 0.495 176 K N -0.671 119.683 120.400 -0.077 0.000 2.615 176 K HA 0.251 4.571 4.320 0.000 0.000 0.291 176 K C -1.289 175.253 176.600 -0.096 0.000 1.017 176 K CA -0.632 55.625 56.287 -0.051 0.000 0.882 176 K CB 2.342 34.803 32.500 -0.065 0.000 1.522 176 K HN -0.338 nan 8.250 nan 0.000 0.412 177 V N 4.110 124.020 119.914 -0.007 0.000 2.415 177 V HA 0.136 4.256 4.120 0.000 0.000 0.267 177 V C -1.710 174.321 176.094 -0.104 0.000 1.042 177 V CA -1.010 61.299 62.300 0.015 0.000 1.000 177 V CB 0.078 31.954 31.823 0.088 0.000 1.015 177 V HN 0.619 nan 8.190 nan 0.000 0.478 178 P HA 0.103 nan 4.420 nan 0.000 0.272 178 P C 0.555 177.786 177.300 -0.115 0.000 1.230 178 P CA -0.156 62.829 63.100 -0.192 0.000 0.788 178 P CB 1.602 33.135 31.700 -0.278 0.000 0.949 179 E N 1.379 121.523 120.200 -0.093 0.000 2.033 179 E HA -0.090 4.260 4.350 0.000 0.000 0.189 179 E C 0.413 176.972 176.600 -0.068 0.000 0.979 179 E CA 0.936 57.297 56.400 -0.065 0.000 0.802 179 E CB 0.159 29.826 29.700 -0.054 0.000 0.763 179 E HN 0.335 nan 8.360 nan 0.000 0.449 180 K N 0.426 120.777 120.400 -0.082 0.000 2.397 180 K HA 0.350 4.670 4.320 0.000 0.000 0.253 180 K C -1.423 175.115 176.600 -0.103 0.000 0.932 180 K CA -0.547 55.692 56.287 -0.080 0.000 0.795 180 K CB 1.498 33.960 32.500 -0.063 0.000 1.159 180 K HN 0.047 nan 8.250 nan 0.000 0.424 181 M N 4.555 124.090 119.600 -0.109 0.000 2.464 181 M HA 0.470 4.950 4.480 0.000 0.000 0.308 181 M C -1.747 174.495 176.300 -0.097 0.000 1.127 181 M CA -0.882 54.343 55.300 -0.124 0.000 0.913 181 M CB 1.974 34.479 32.600 -0.160 0.000 1.689 181 M HN 0.399 nan 8.290 nan 0.000 0.445 182 V N 4.323 124.188 119.914 -0.083 0.000 2.540 182 V HA 0.575 4.695 4.120 0.000 0.000 0.302 182 V C -0.861 175.213 176.094 -0.034 0.000 1.035 182 V CA -0.731 61.537 62.300 -0.053 0.000 0.873 182 V CB 2.013 33.805 31.823 -0.051 0.000 0.992 182 V HN 0.692 nan 8.190 nan 0.000 0.428 183 V N 5.843 125.764 119.914 0.012 0.000 2.409 183 V HA 0.483 4.603 4.120 0.000 0.000 0.291 183 V C -0.116 176.021 176.094 0.072 0.000 1.020 183 V CA -0.441 61.892 62.300 0.054 0.000 0.848 183 V CB 1.704 33.601 31.823 0.124 0.000 0.990 183 V HN 0.677 nan 8.190 nan 0.000 0.430 184 I N 4.680 125.285 120.570 0.058 0.000 2.301 184 I HA 0.661 4.831 4.170 0.000 0.000 0.292 184 I C 0.826 177.023 176.117 0.133 0.000 1.046 184 I CA 0.093 61.443 61.300 0.084 0.000 1.282 184 I CB 0.833 38.861 38.000 0.048 0.000 1.409 184 I HN 0.877 nan 8.210 nan 0.000 0.484 185 G N 4.444 113.335 108.800 0.152 0.000 3.367 185 G HA2 0.104 4.064 3.960 0.000 0.000 0.686 185 G HA3 0.104 4.064 3.960 0.000 0.000 0.686 185 G C -0.258 174.746 174.900 0.172 0.000 1.146 185 G CA -0.352 44.841 45.100 0.155 0.000 0.913 185 G HN 0.923 nan 8.290 nan 0.000 0.554 186 A N 1.739 124.652 122.820 0.155 0.000 2.708 186 A HA 0.756 5.076 4.320 0.000 0.000 0.293 186 A C 1.456 179.122 177.584 0.138 0.000 1.303 186 A CA 1.131 53.274 52.037 0.177 0.000 0.949 186 A CB -0.201 18.882 19.000 0.138 0.000 1.121 186 A HN 2.121 nan 8.150 nan 0.000 0.542 187 G N -1.261 107.629 108.800 0.150 0.000 2.588 187 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 187 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 187 G C 1.108 176.134 174.900 0.210 0.000 1.307 187 G CA 0.172 45.368 45.100 0.160 0.000 1.016 187 G HN 0.146 nan 8.290 nan 0.000 0.503 188 V N 0.322 120.370 119.914 0.223 0.000 2.282 188 V HA -0.225 3.895 4.120 0.000 0.000 0.249 188 V C 2.838 179.070 176.094 0.229 0.000 1.057 188 V CA 1.859 64.306 62.300 0.246 0.000 1.032 188 V CB -0.757 31.198 31.823 0.220 0.000 0.645 188 V HN 0.597 nan 8.190 nan 0.000 0.447 189 I N 0.660 121.342 120.570 0.187 0.000 2.226 189 I HA -0.181 3.989 4.170 0.000 0.000 0.245 189 I C 2.577 178.810 176.117 0.194 0.000 1.100 189 I CA 1.751 63.152 61.300 0.168 0.000 1.374 189 I CB -0.892 37.186 38.000 0.130 0.000 1.057 189 I HN 0.422 nan 8.210 nan 0.000 0.413 190 G N 0.254 109.179 108.800 0.208 0.000 2.408 190 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 190 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 190 G C 1.693 176.798 174.900 0.340 0.000 1.150 190 G CA 0.753 45.997 45.100 0.241 0.000 0.776 190 G HN 0.247 nan 8.290 nan 0.000 0.542 191 V N 0.706 120.840 119.914 0.368 0.000 2.358 191 V HA -0.146 3.974 4.120 0.000 0.000 0.246 191 V C 2.659 179.038 176.094 0.475 0.000 1.047 191 V CA 2.098 64.689 62.300 0.486 0.000 1.035 191 V CB -0.486 31.583 31.823 0.410 0.000 0.658 191 V HN 0.460 nan 8.190 nan 0.000 0.452 192 E N 0.282 120.687 120.200 0.342 0.000 2.017 192 E HA -0.212 4.138 4.350 0.000 0.000 0.193 192 E C 2.265 178.977 176.600 0.187 0.000 0.997 192 E CA 1.459 58.017 56.400 0.263 0.000 0.804 192 E CB -0.307 29.522 29.700 0.215 0.000 0.757 192 E HN 0.452 nan 8.360 nan 0.000 0.448 193 L N 0.710 122.041 121.223 0.180 0.000 2.042 193 L HA -0.168 4.172 4.340 0.000 0.000 0.210 193 L C 2.618 179.587 176.870 0.164 0.000 1.076 193 L CA 1.389 56.328 54.840 0.164 0.000 0.749 193 L CB -0.805 41.378 42.059 0.207 0.000 0.893 193 L HN 0.261 nan 8.230 nan 0.000 0.432 194 G N -1.344 107.558 108.800 0.169 0.000 2.446 194 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 194 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 194 G C 1.809 176.459 174.900 -0.417 0.000 1.168 194 G CA 1.083 46.121 45.100 -0.104 0.000 0.771 194 G HN 0.366 nan 8.290 nan 0.000 0.551 195 S N -0.542 115.093 115.700 -0.109 0.000 2.382 195 S HA -0.097 4.373 4.470 0.000 0.000 0.228 195 S C 2.525 177.053 174.600 -0.120 0.000 1.027 195 S CA 1.405 59.566 58.200 -0.065 0.000 0.991 195 S CB -0.289 63.059 63.200 0.247 0.000 0.823 195 S HN 0.139 nan 8.310 nan 0.000 0.469 196 V N 0.221 120.052 119.914 -0.139 0.000 2.233 196 V HA -0.214 3.906 4.120 0.000 0.000 0.247 196 V C 2.014 177.837 176.094 -0.451 0.000 1.050 196 V CA 2.181 64.283 62.300 -0.330 0.000 1.010 196 V CB -0.913 30.615 31.823 -0.491 0.000 0.637 196 V HN 0.689 nan 8.190 nan 0.000 0.444 197 W N -0.604 120.609 121.300 -0.145 0.000 2.402 197 W HA -0.121 4.539 4.660 0.000 0.000 0.286 197 W C 2.647 179.048 176.519 -0.196 0.000 1.221 197 W CA 1.057 58.303 57.345 -0.165 0.000 1.257 197 W CB -0.378 28.986 29.460 -0.161 0.000 1.120 197 W HN 0.181 nan 8.180 nan 0.000 0.551 198 Q N 1.522 121.261 119.800 -0.103 0.000 2.061 198 Q HA -0.213 4.128 4.340 0.000 0.000 0.204 198 Q C 1.997 177.922 176.000 -0.125 0.000 0.984 198 Q CA 1.799 57.499 55.803 -0.172 0.000 0.846 198 Q CB -0.374 28.162 28.738 -0.337 0.000 0.902 198 Q HN 0.327 nan 8.270 nan 0.000 0.421 199 R N -0.137 120.278 120.500 -0.142 0.000 2.105 199 R HA -0.053 4.287 4.340 0.000 0.000 0.239 199 R C 2.364 178.641 176.300 -0.038 0.000 1.135 199 R CA 1.186 57.212 56.100 -0.124 0.000 0.967 199 R CB -0.269 29.976 30.300 -0.091 0.000 0.861 199 R HN 0.273 nan 8.270 nan 0.000 0.442 200 L N -0.685 120.473 121.223 -0.108 0.000 2.610 200 L HA 0.127 4.467 4.340 0.000 0.000 0.232 200 L C 1.246 178.070 176.870 -0.077 0.000 1.149 200 L CA 0.619 55.355 54.840 -0.173 0.000 0.872 200 L CB 0.183 42.100 42.059 -0.237 0.000 0.992 200 L HN 0.562 nan 8.230 nan 0.000 0.447 201 G N -0.767 108.019 108.800 -0.024 0.000 2.336 201 G HA2 -0.164 3.796 3.960 0.000 0.000 0.194 201 G HA3 -0.164 3.796 3.960 0.000 0.000 0.194 201 G C 0.380 175.275 174.900 -0.008 0.000 0.999 201 G CA -0.197 44.896 45.100 -0.011 0.000 0.669 201 G HN 0.379 nan 8.290 nan 0.000 0.482 202 A N 0.640 123.464 122.820 0.007 0.000 2.407 202 A HA 0.504 4.824 4.320 0.000 0.000 0.248 202 A C 0.122 177.672 177.584 -0.058 0.000 1.082 202 A CA 0.587 52.614 52.037 -0.017 0.000 0.785 202 A CB 0.423 19.432 19.000 0.014 0.000 1.020 202 A HN 0.361 nan 8.150 nan 0.000 0.489 203 D N 2.353 122.714 120.400 -0.065 0.000 2.380 203 D HA 0.384 5.024 4.640 0.000 0.000 0.230 203 D C -0.773 175.465 176.300 -0.103 0.000 1.154 203 D CA 0.082 54.039 54.000 -0.072 0.000 0.859 203 D CB 0.676 41.445 40.800 -0.050 0.000 1.045 203 D HN 0.123 nan 8.370 nan 0.000 0.495 204 V N 3.269 123.090 119.914 -0.156 0.000 2.581 204 V HA 0.545 4.665 4.120 0.000 0.000 0.303 204 V C 0.376 176.380 176.094 -0.151 0.000 1.041 204 V CA -0.618 61.553 62.300 -0.214 0.000 0.907 204 V CB 2.076 33.630 31.823 -0.448 0.000 0.994 204 V HN 0.549 nan 8.190 nan 0.000 0.442 205 T N 3.075 117.575 114.554 -0.091 0.000 2.991 205 T HA 0.682 5.032 4.350 0.000 0.000 0.303 205 T C -0.419 174.280 174.700 -0.001 0.000 1.015 205 T CA -0.303 61.771 62.100 -0.044 0.000 1.007 205 T CB 1.620 70.468 68.868 -0.034 0.000 1.034 205 T HN 0.989 nan 8.240 nan 0.000 0.446 206 A N 2.935 125.737 122.820 -0.029 0.000 2.304 206 A HA 0.780 5.100 4.320 0.000 0.000 0.323 206 A C -0.348 177.295 177.584 0.098 0.000 1.195 206 A CA -0.592 51.484 52.037 0.065 0.000 0.826 206 A CB 0.701 19.765 19.000 0.107 0.000 1.184 206 A HN 0.678 nan 8.150 nan 0.000 0.496 207 V N 2.474 122.455 119.914 0.112 0.000 2.370 207 V HA 0.522 4.642 4.120 0.000 0.000 0.283 207 V C -0.211 175.975 176.094 0.153 0.000 1.023 207 V CA -0.338 62.034 62.300 0.120 0.000 0.857 207 V CB 1.174 33.050 31.823 0.088 0.000 0.985 207 V HN 0.984 nan 8.190 nan 0.000 0.443 208 E N 3.031 123.324 120.200 0.155 0.000 2.256 208 E HA 0.379 4.729 4.350 0.000 0.000 0.268 208 E C -0.062 176.636 176.600 0.164 0.000 0.877 208 E CA -0.661 55.829 56.400 0.150 0.000 0.757 208 E CB 1.449 31.203 29.700 0.090 0.000 1.183 208 E HN 0.370 nan 8.360 nan 0.000 0.418 209 F N 4.315 124.285 119.950 0.034 0.000 2.102 209 F HA 0.112 4.639 4.527 0.000 0.000 0.298 209 F C 0.433 176.238 175.800 0.009 0.000 1.105 209 F CA 1.100 59.117 58.000 0.029 0.000 1.239 209 F CB 0.096 39.117 39.000 0.034 0.000 0.991 209 F HN 0.472 nan 8.300 nan 0.000 0.474 210 L N -0.828 120.405 121.223 0.017 0.000 2.470 210 L HA 0.200 4.540 4.340 0.000 0.000 0.243 210 L C 1.745 178.546 176.870 -0.116 0.000 1.227 210 L CA 0.222 55.007 54.840 -0.092 0.000 0.824 210 L CB -0.194 41.837 42.059 -0.047 0.000 1.175 210 L HN 0.093 nan 8.230 nan 0.000 0.503 211 G N -1.240 107.539 108.800 -0.036 0.000 3.314 211 G HA2 0.118 4.078 3.960 0.000 0.000 0.238 211 G HA3 0.118 4.078 3.960 0.000 0.000 0.238 211 G C 0.084 175.004 174.900 0.034 0.000 1.184 211 G CA 0.043 45.134 45.100 -0.015 0.000 0.806 211 G HN 0.731 nan 8.290 nan 0.000 0.536 212 H N -2.129 116.896 119.070 -0.074 0.000 3.017 212 H HA 0.558 5.114 4.556 0.000 0.000 0.346 212 H C -1.180 174.086 175.328 -0.103 0.000 1.286 212 H CA -0.802 55.184 56.048 -0.104 0.000 1.120 212 H CB 1.232 30.937 29.762 -0.094 0.000 1.860 212 H HN 0.154 nan 8.280 nan 0.000 0.542 213 V N -1.915 117.890 119.914 -0.181 0.000 2.834 213 V HA 0.751 4.871 4.120 0.000 0.000 0.313 213 V C 1.063 177.196 176.094 0.064 0.000 1.060 213 V CA 0.258 62.441 62.300 -0.196 0.000 0.989 213 V CB 0.784 32.329 31.823 -0.464 0.000 1.041 213 V HN 1.498 nan 8.190 nan 0.000 0.459 214 G N 0.278 109.157 108.800 0.130 0.000 2.179 214 G HA2 0.290 4.250 3.960 0.000 0.000 0.220 214 G HA3 0.290 4.250 3.960 0.000 0.000 0.220 214 G C 1.548 176.611 174.900 0.271 0.000 0.990 214 G CA 0.398 45.649 45.100 0.251 0.000 0.646 214 G HN 2.983 nan 8.290 nan 0.000 0.517 215 G N -1.648 107.273 108.800 0.201 0.000 2.584 215 G HA2 0.234 4.194 3.960 0.000 0.000 0.229 215 G HA3 0.234 4.194 3.960 0.000 0.000 0.229 215 G C 0.614 175.705 174.900 0.318 0.000 1.320 215 G CA 1.255 46.493 45.100 0.230 0.000 0.891 215 G HN 2.033 nan 8.290 nan 0.000 0.573 216 V N -1.524 118.544 119.914 0.257 0.000 2.686 216 V HA 0.724 4.844 4.120 0.000 0.000 0.295 216 V C 1.781 178.005 176.094 0.217 0.000 1.057 216 V CA 0.993 63.419 62.300 0.210 0.000 1.012 216 V CB 0.577 32.497 31.823 0.161 0.000 1.006 216 V HN 3.053 nan 8.190 nan 0.000 0.477 217 G N 3.044 111.905 108.800 0.101 0.000 2.205 217 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 217 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 217 G C 0.187 174.975 174.900 -0.186 0.000 0.980 217 G CA 0.404 45.556 45.100 0.087 0.000 0.632 217 G HN 1.183 nan 8.290 nan 0.000 0.533 218 I N 1.486 121.826 120.570 -0.382 0.000 2.696 218 I HA 0.364 4.534 4.170 0.000 0.000 0.284 218 I C 0.509 176.210 176.117 -0.693 0.000 1.129 218 I CA -0.228 60.475 61.300 -0.996 0.000 1.410 218 I CB 0.607 38.137 38.000 -0.783 0.000 1.399 218 I HN 0.220 nan 8.210 nan 0.000 0.579 219 D N 5.859 125.783 120.400 -0.792 0.000 2.351 219 D HA 0.054 4.694 4.640 0.000 0.000 0.251 219 D C 1.035 177.066 176.300 -0.448 0.000 1.137 219 D CA -0.333 53.277 54.000 -0.651 0.000 0.879 219 D CB 0.973 41.203 40.800 -0.951 0.000 1.181 219 D HN 0.387 nan 8.370 nan 0.000 0.448 220 M N 2.493 121.878 119.600 -0.358 0.000 2.080 220 M HA -0.148 4.332 4.480 0.000 0.000 0.260 220 M C 1.864 178.056 176.300 -0.181 0.000 1.068 220 M CA 1.583 56.727 55.300 -0.261 0.000 1.109 220 M CB -1.203 31.264 32.600 -0.222 0.000 1.342 220 M HN 0.723 nan 8.290 nan 0.000 0.405 221 E N 0.420 120.515 120.200 -0.174 0.000 2.058 221 E HA -0.211 4.139 4.350 0.000 0.000 0.194 221 E C 1.979 178.520 176.600 -0.099 0.000 0.997 221 E CA 1.300 57.630 56.400 -0.116 0.000 0.801 221 E CB 0.067 29.704 29.700 -0.105 0.000 0.746 221 E HN 0.295 nan 8.360 nan 0.000 0.450 222 I N 1.087 121.570 120.570 -0.146 0.000 2.163 222 I HA -0.245 3.925 4.170 0.000 0.000 0.243 222 I C 2.674 178.769 176.117 -0.037 0.000 1.085 222 I CA 1.391 62.631 61.300 -0.099 0.000 1.347 222 I CB -1.438 36.461 38.000 -0.169 0.000 1.044 222 I HN 0.231 nan 8.210 nan 0.000 0.408 223 S N 0.411 116.062 115.700 -0.082 0.000 2.368 223 S HA -0.188 4.282 4.470 0.000 0.000 0.225 223 S C 2.055 176.671 174.600 0.027 0.000 1.030 223 S CA 1.250 59.457 58.200 0.011 0.000 0.999 223 S CB -0.011 63.164 63.200 -0.040 0.000 0.844 223 S HN 0.296 nan 8.310 nan 0.000 0.459 224 K N 1.098 121.483 120.400 -0.026 0.000 2.025 224 K HA -0.014 4.306 4.320 0.000 0.000 0.207 224 K C 1.954 178.547 176.600 -0.013 0.000 1.049 224 K CA 1.561 57.826 56.287 -0.037 0.000 0.933 224 K CB -0.712 31.762 32.500 -0.044 0.000 0.714 224 K HN 0.572 nan 8.250 nan 0.000 0.438 225 N N 0.049 118.762 118.700 0.021 0.000 2.188 225 N HA -0.154 4.586 4.740 0.000 0.000 0.184 225 N C 1.740 177.317 175.510 0.112 0.000 1.018 225 N CA 0.628 53.708 53.050 0.050 0.000 0.858 225 N CB -0.176 38.343 38.487 0.053 0.000 0.989 225 N HN 0.047 nan 8.380 nan 0.000 0.426 226 F N 2.302 122.222 119.950 -0.049 0.000 2.146 226 F HA -0.093 4.434 4.527 0.000 0.000 0.298 226 F C 2.545 178.298 175.800 -0.078 0.000 1.096 226 F CA 1.310 59.286 58.000 -0.039 0.000 1.275 226 F CB -0.472 38.505 39.000 -0.037 0.000 1.008 226 F HN -0.008 nan 8.300 nan 0.000 0.480 227 Q N 0.304 119.967 119.800 -0.229 0.000 2.050 227 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 227 Q C 2.553 178.409 176.000 -0.240 0.000 0.980 227 Q CA 1.645 57.166 55.803 -0.471 0.000 0.840 227 Q CB -0.268 28.206 28.738 -0.440 0.000 0.898 227 Q HN 0.404 nan 8.270 nan 0.000 0.424 228 R N 0.006 120.441 120.500 -0.108 0.000 2.097 228 R HA -0.166 4.174 4.340 0.000 0.000 0.236 228 R C 2.351 178.651 176.300 -0.001 0.000 1.135 228 R CA 1.885 57.966 56.100 -0.030 0.000 0.934 228 R CB -0.357 29.942 30.300 -0.002 0.000 0.846 228 R HN 0.332 nan 8.270 nan 0.000 0.431 229 I N 0.752 121.328 120.570 0.011 0.000 2.361 229 I HA -0.293 3.877 4.170 0.000 0.000 0.251 229 I C 2.127 178.268 176.117 0.039 0.000 1.133 229 I CA 1.053 62.384 61.300 0.052 0.000 1.413 229 I CB -0.116 37.949 38.000 0.109 0.000 1.073 229 I HN 0.242 nan 8.210 nan 0.000 0.424 230 L N -0.293 120.894 121.223 -0.061 0.000 2.109 230 L HA -0.207 4.133 4.340 0.000 0.000 0.207 230 L C 2.558 179.518 176.870 0.150 0.000 1.086 230 L CA 1.236 56.082 54.840 0.010 0.000 0.760 230 L CB -0.484 41.467 42.059 -0.181 0.000 0.910 230 L HN 0.292 nan 8.230 nan 0.000 0.437 231 Q N 0.186 120.058 119.800 0.121 0.000 2.084 231 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 231 Q C 2.143 178.211 176.000 0.112 0.000 0.978 231 Q CA 1.613 57.505 55.803 0.148 0.000 0.844 231 Q CB 0.095 28.901 28.738 0.114 0.000 0.898 231 Q HN 0.332 nan 8.270 nan 0.000 0.426 232 K N 0.010 120.465 120.400 0.091 0.000 2.283 232 K HA -0.149 4.171 4.320 0.000 0.000 0.202 232 K C 1.873 178.532 176.600 0.098 0.000 1.048 232 K CA 0.917 57.255 56.287 0.086 0.000 0.948 232 K CB 0.109 32.657 32.500 0.080 0.000 0.742 232 K HN 0.226 nan 8.250 nan 0.000 0.458 233 Q N -1.122 118.746 119.800 0.115 0.000 2.378 233 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 233 Q C 0.974 177.019 176.000 0.075 0.000 0.954 233 Q CA 0.878 56.746 55.803 0.109 0.000 0.901 233 Q CB 0.585 29.403 28.738 0.134 0.000 0.981 233 Q HN 0.543 nan 8.270 nan 0.000 0.483 234 G N -0.047 108.810 108.800 0.096 0.000 2.229 234 G HA2 -0.233 3.727 3.960 0.000 0.000 0.189 234 G HA3 -0.233 3.727 3.960 0.000 0.000 0.189 234 G C -0.310 174.644 174.900 0.091 0.000 1.000 234 G CA -0.513 44.626 45.100 0.064 0.000 0.663 234 G HN 0.269 nan 8.290 nan 0.000 0.493 235 F N 3.503 123.423 119.950 -0.050 0.000 2.472 235 F HA 0.616 5.143 4.527 0.000 0.000 0.364 235 F C 0.687 176.348 175.800 -0.232 0.000 1.090 235 F CA -0.826 57.079 58.000 -0.158 0.000 1.188 235 F CB 0.469 39.405 39.000 -0.106 0.000 1.105 235 F HN 0.043 nan 8.300 nan 0.000 0.536 236 K N 5.745 126.208 120.400 0.106 0.000 2.123 236 K HA 0.577 4.897 4.320 0.000 0.000 0.259 236 K C -1.411 174.948 176.600 -0.402 0.000 0.960 236 K CA -0.484 55.767 56.287 -0.061 0.000 0.872 236 K CB 1.526 34.025 32.500 -0.001 0.000 1.079 236 K HN 0.369 nan 8.250 nan 0.000 0.440 237 F N 0.887 120.848 119.950 0.018 0.000 2.565 237 F HA 0.378 4.905 4.527 0.000 0.000 0.313 237 F C 0.080 175.876 175.800 -0.006 0.000 1.091 237 F CA -0.978 57.006 58.000 -0.026 0.000 0.915 237 F CB 1.782 40.709 39.000 -0.123 0.000 1.208 237 F HN 0.018 nan 8.300 nan 0.000 0.453 238 K N 4.620 125.127 120.400 0.179 0.000 2.530 238 K HA 0.466 4.786 4.320 0.000 0.000 0.230 238 K C -0.913 175.752 176.600 0.108 0.000 1.002 238 K CA -0.154 56.199 56.287 0.110 0.000 1.014 238 K CB 1.104 33.650 32.500 0.077 0.000 1.286 238 K HN 0.601 nan 8.250 nan 0.000 0.480 239 L N 1.366 122.636 121.223 0.077 0.000 2.454 239 L HA 0.294 4.634 4.340 0.000 0.000 0.256 239 L C 0.837 177.704 176.870 -0.006 0.000 1.136 239 L CA -0.683 54.174 54.840 0.029 0.000 0.804 239 L CB 0.313 42.362 42.059 -0.017 0.000 1.181 239 L HN 0.605 nan 8.230 nan 0.000 0.469 240 N N -0.129 118.535 118.700 -0.060 0.000 2.725 240 N HA -0.151 4.589 4.740 0.000 0.000 0.249 240 N C -0.470 174.996 175.510 -0.074 0.000 1.103 240 N CA 1.214 54.184 53.050 -0.132 0.000 0.707 240 N CB -1.436 36.988 38.487 -0.105 0.000 1.043 240 N HN 0.898 nan 8.380 nan 0.000 0.553 241 T N -2.673 111.891 114.554 0.017 0.000 2.886 241 T HA 0.500 4.850 4.350 0.000 0.000 0.292 241 T C -0.210 174.624 174.700 0.224 0.000 1.012 241 T CA -0.964 61.192 62.100 0.093 0.000 0.982 241 T CB 3.171 72.086 68.868 0.078 0.000 1.018 241 T HN 0.203 nan 8.240 nan 0.000 0.451 242 K N 2.229 122.789 120.400 0.266 0.000 2.185 242 K HA 0.563 4.883 4.320 0.000 0.000 0.269 242 K C -0.983 175.744 176.600 0.212 0.000 0.987 242 K CA -0.781 55.704 56.287 0.331 0.000 0.865 242 K CB 1.271 33.986 32.500 0.360 0.000 1.090 242 K HN 0.516 nan 8.250 nan 0.000 0.450 243 V N 4.785 124.836 119.914 0.228 0.000 2.385 243 V HA 0.013 4.133 4.120 0.000 0.000 0.269 243 V C 1.448 177.701 176.094 0.264 0.000 1.043 243 V CA -0.117 62.286 62.300 0.172 0.000 0.906 243 V CB 0.883 32.758 31.823 0.088 0.000 0.995 243 V HN 1.098 nan 8.190 nan 0.000 0.467 244 T N 2.309 116.961 114.554 0.163 0.000 2.770 244 T HA 0.288 4.638 4.350 0.000 0.000 0.258 244 T C 0.823 175.640 174.700 0.196 0.000 1.039 244 T CA 0.743 62.949 62.100 0.176 0.000 1.143 244 T CB 0.149 69.076 68.868 0.098 0.000 0.866 244 T HN 0.958 nan 8.240 nan 0.000 0.428 245 G N -0.129 108.700 108.800 0.048 0.000 2.548 245 G HA2 0.656 4.616 3.960 0.000 0.000 0.301 245 G HA3 0.656 4.616 3.960 0.000 0.000 0.301 245 G C -2.006 172.827 174.900 -0.113 0.000 1.349 245 G CA -0.539 44.544 45.100 -0.028 0.000 0.792 245 G HN 0.800 nan 8.290 nan 0.000 0.481 246 A N -0.713 122.037 122.820 -0.117 0.000 2.594 246 A HA 0.966 5.286 4.320 0.000 0.000 0.295 246 A C -0.457 177.085 177.584 -0.071 0.000 1.071 246 A CA 0.123 52.094 52.037 -0.110 0.000 0.685 246 A CB 1.787 20.687 19.000 -0.167 0.000 1.285 246 A HN 2.109 nan 8.150 nan 0.000 0.405 247 T N -0.967 113.553 114.554 -0.057 0.000 2.971 247 T HA 0.616 4.966 4.350 0.000 0.000 0.304 247 T C -0.792 173.883 174.700 -0.043 0.000 1.038 247 T CA -0.730 61.346 62.100 -0.041 0.000 1.007 247 T CB 1.444 70.296 68.868 -0.027 0.000 1.055 247 T HN 0.685 nan 8.240 nan 0.000 0.451 248 K N 2.967 123.343 120.400 -0.040 0.000 2.349 248 K HA 0.328 4.648 4.320 0.000 0.000 0.289 248 K C -0.021 176.560 176.600 -0.032 0.000 1.064 248 K CA -0.188 56.075 56.287 -0.040 0.000 0.947 248 K CB 0.306 32.783 32.500 -0.039 0.000 1.007 248 K HN 0.584 nan 8.250 nan 0.000 0.478 249 K N 1.724 122.105 120.400 -0.033 0.000 2.098 249 K HA 0.125 4.445 4.320 0.000 0.000 0.244 249 K C 0.980 177.565 176.600 -0.026 0.000 1.014 249 K CA -0.151 56.120 56.287 -0.027 0.000 0.917 249 K CB 1.025 33.509 32.500 -0.026 0.000 1.072 249 K HN 0.706 nan 8.250 nan 0.000 0.477 250 S N -0.126 115.561 115.700 -0.021 0.000 2.474 250 S HA -0.164 4.306 4.470 0.000 0.000 0.235 250 S C 1.294 175.881 174.600 -0.022 0.000 0.997 250 S CA 1.021 59.209 58.200 -0.020 0.000 0.949 250 S CB -0.178 63.012 63.200 -0.016 0.000 0.766 250 S HN 0.552 nan 8.310 nan 0.000 0.517 251 D N 1.946 122.332 120.400 -0.024 0.000 2.104 251 D HA -0.013 4.627 4.640 0.000 0.000 0.194 251 D C 1.782 178.064 176.300 -0.030 0.000 0.994 251 D CA 2.004 55.989 54.000 -0.025 0.000 0.830 251 D CB -0.577 40.207 40.800 -0.027 0.000 0.959 251 D HN 0.606 nan 8.370 nan 0.000 0.452 252 G N -0.886 107.894 108.800 -0.033 0.000 2.316 252 G HA2 -0.180 3.780 3.960 0.000 0.000 0.203 252 G HA3 -0.180 3.780 3.960 0.000 0.000 0.203 252 G C 0.379 175.252 174.900 -0.046 0.000 0.999 252 G CA 0.061 45.138 45.100 -0.039 0.000 0.649 252 G HN 0.182 nan 8.290 nan 0.000 0.489 253 K N 0.478 120.852 120.400 -0.043 0.000 2.149 253 K HA 0.665 4.985 4.320 0.000 0.000 0.245 253 K C 0.297 176.867 176.600 -0.049 0.000 1.024 253 K CA -0.071 56.188 56.287 -0.048 0.000 0.899 253 K CB 0.703 33.179 32.500 -0.041 0.000 1.038 253 K HN 0.399 nan 8.250 nan 0.000 0.496 254 I N 1.095 121.632 120.570 -0.055 0.000 2.466 254 I HA 0.127 4.297 4.170 0.000 0.000 0.289 254 I C -0.669 175.416 176.117 -0.054 0.000 1.026 254 I CA -0.776 60.489 61.300 -0.058 0.000 1.078 254 I CB 2.050 40.007 38.000 -0.072 0.000 1.249 254 I HN 0.239 nan 8.210 nan 0.000 0.429 255 D N 5.624 125.995 120.400 -0.049 0.000 2.280 255 D HA 0.382 5.022 4.640 0.000 0.000 0.236 255 D C -0.669 175.599 176.300 -0.053 0.000 1.082 255 D CA -0.047 53.927 54.000 -0.043 0.000 0.834 255 D CB 2.237 43.018 40.800 -0.032 0.000 1.100 255 D HN 0.035 nan 8.370 nan 0.000 0.486 256 V N 2.807 122.689 119.914 -0.054 0.000 2.334 256 V HA 0.279 4.399 4.120 0.000 0.000 0.281 256 V C 0.229 176.301 176.094 -0.038 0.000 1.016 256 V CA -0.827 61.434 62.300 -0.066 0.000 0.832 256 V CB 1.162 32.940 31.823 -0.075 0.000 0.999 256 V HN 0.581 nan 8.190 nan 0.000 0.439 257 S N 6.454 122.136 115.700 -0.029 0.000 2.513 257 S HA 0.824 5.294 4.470 0.000 0.000 0.276 257 S C -0.356 174.254 174.600 0.017 0.000 1.254 257 S CA -0.603 57.596 58.200 -0.002 0.000 1.053 257 S CB 1.282 64.486 63.200 0.006 0.000 0.958 257 S HN 0.737 nan 8.310 nan 0.000 0.491 258 I N -1.191 119.396 120.570 0.030 0.000 3.108 258 I HA 0.859 5.029 4.170 0.000 0.000 0.312 258 I C -0.631 175.522 176.117 0.060 0.000 1.095 258 I CA -1.112 60.221 61.300 0.054 0.000 1.000 258 I CB 2.171 40.202 38.000 0.052 0.000 1.229 258 I HN 0.660 nan 8.210 nan 0.000 0.454 259 E N 1.325 121.573 120.200 0.081 0.000 2.413 259 E HA 0.687 5.037 4.350 0.000 0.000 0.277 259 E C -1.240 175.409 176.600 0.081 0.000 0.958 259 E CA -1.049 55.396 56.400 0.075 0.000 0.779 259 E CB 2.386 32.136 29.700 0.084 0.000 1.278 259 E HN 0.921 nan 8.360 nan 0.000 0.456 260 A N 1.465 124.319 122.820 0.057 0.000 2.462 260 A HA 0.442 4.762 4.320 0.000 0.000 0.243 260 A C 1.111 178.728 177.584 0.054 0.000 1.076 260 A CA 0.740 52.800 52.037 0.038 0.000 0.773 260 A CB 0.474 19.486 19.000 0.019 0.000 1.010 260 A HN 0.781 nan 8.150 nan 0.000 0.493 261 A N 2.202 125.029 122.820 0.012 0.000 1.903 261 A HA -0.122 4.198 4.320 0.000 0.000 0.219 261 A C 1.970 179.579 177.584 0.042 0.000 1.191 261 A CA 2.263 54.303 52.037 0.005 0.000 0.638 261 A CB -1.005 17.723 19.000 -0.454 0.000 0.823 261 A HN 1.791 nan 8.150 nan 0.000 0.451 262 S N -0.419 115.272 115.700 -0.015 0.000 2.871 262 S HA 0.448 4.918 4.470 0.000 0.000 0.254 262 S C 0.816 175.435 174.600 0.032 0.000 1.088 262 S CA 0.315 58.520 58.200 0.009 0.000 1.166 262 S CB -1.435 61.755 63.200 -0.017 0.000 0.826 262 S HN 2.023 nan 8.310 nan 0.000 0.471 263 G N -0.430 108.404 108.800 0.056 0.000 2.797 263 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 263 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 263 G C 0.240 175.163 174.900 0.037 0.000 1.452 263 G CA -0.521 44.610 45.100 0.052 0.000 0.986 263 G HN 2.129 nan 8.290 nan 0.000 0.595 264 G N 1.102 109.924 108.800 0.038 0.000 2.525 264 G HA2 0.504 4.464 3.960 0.000 0.000 0.685 264 G HA3 0.504 4.464 3.960 0.000 0.000 0.685 264 G C 0.365 175.283 174.900 0.030 0.000 1.290 264 G CA 0.574 45.692 45.100 0.029 0.000 0.915 264 G HN 2.750 nan 8.290 nan 0.000 0.548 265 K N -2.392 118.022 120.400 0.023 0.000 3.777 265 K HA 0.055 4.375 4.320 0.000 0.000 0.276 265 K C 0.506 177.122 176.600 0.026 0.000 0.877 265 K CA 1.544 57.844 56.287 0.022 0.000 0.724 265 K CB -1.988 30.524 32.500 0.019 0.000 1.589 265 K HN 2.357 nan 8.250 nan 0.000 0.444 266 A N 2.116 124.952 122.820 0.026 0.000 2.492 266 A HA 0.238 4.558 4.320 0.000 0.000 0.254 266 A C 0.011 177.608 177.584 0.022 0.000 1.091 266 A CA 0.117 52.170 52.037 0.028 0.000 0.768 266 A CB 0.210 19.225 19.000 0.026 0.000 1.028 266 A HN 0.673 nan 8.150 nan 0.000 0.498 267 E N 0.705 120.918 120.200 0.022 0.000 2.445 267 E HA 0.681 5.031 4.350 0.000 0.000 0.273 267 E C -1.543 175.064 176.600 0.012 0.000 0.961 267 E CA -0.974 55.436 56.400 0.016 0.000 0.807 267 E CB 2.262 31.972 29.700 0.017 0.000 1.362 267 E HN 0.338 nan 8.360 nan 0.000 0.453 268 V N 1.742 121.659 119.914 0.005 0.000 2.686 268 V HA 0.442 4.562 4.120 0.000 0.000 0.306 268 V C -0.826 175.264 176.094 -0.007 0.000 1.065 268 V CA -0.590 61.708 62.300 -0.003 0.000 0.894 268 V CB 1.595 33.415 31.823 -0.005 0.000 1.004 268 V HN 0.491 nan 8.190 nan 0.000 0.424 269 I N 2.960 123.522 120.570 -0.014 0.000 2.493 269 I HA 0.569 4.739 4.170 0.000 0.000 0.298 269 I C -0.045 176.055 176.117 -0.029 0.000 0.998 269 I CA -0.356 60.933 61.300 -0.019 0.000 1.137 269 I CB 2.329 40.317 38.000 -0.020 0.000 1.310 269 I HN 0.488 nan 8.210 nan 0.000 0.445 270 T N 4.380 118.916 114.554 -0.030 0.000 2.823 270 T HA 0.574 4.924 4.350 0.000 0.000 0.279 270 T C -0.400 174.274 174.700 -0.044 0.000 0.998 270 T CA -0.540 61.538 62.100 -0.037 0.000 0.994 270 T CB 1.212 70.061 68.868 -0.031 0.000 0.960 270 T HN 0.846 nan 8.240 nan 0.000 0.448 271 C N 0.976 120.243 119.300 -0.055 0.000 3.285 271 C HA 0.651 5.111 4.460 0.000 0.000 0.320 271 C C 0.551 175.496 174.990 -0.075 0.000 1.411 271 C CA -0.756 58.222 59.018 -0.067 0.000 1.429 271 C CB 1.180 28.875 27.740 -0.075 0.000 1.812 271 C HN 0.795 nan 8.230 nan 0.000 0.454 272 D N -0.127 120.219 120.400 -0.090 0.000 2.338 272 D HA 0.172 4.812 4.640 0.000 0.000 0.208 272 D C 0.019 176.246 176.300 -0.121 0.000 0.997 272 D CA 1.187 55.128 54.000 -0.098 0.000 0.880 272 D CB 0.988 41.727 40.800 -0.103 0.000 0.980 272 D HN 0.401 nan 8.370 nan 0.000 0.509 273 V N 1.844 121.674 119.914 -0.140 0.000 2.638 273 V HA 0.279 4.399 4.120 0.000 0.000 0.306 273 V C -0.966 175.046 176.094 -0.137 0.000 1.052 273 V CA -0.854 61.349 62.300 -0.162 0.000 0.885 273 V CB 2.799 34.476 31.823 -0.243 0.000 0.999 273 V HN -0.059 nan 8.190 nan 0.000 0.424 274 L N 6.075 127.226 121.223 -0.120 0.000 2.305 274 L HA 0.687 5.027 4.340 0.000 0.000 0.284 274 L C -0.898 175.918 176.870 -0.090 0.000 1.013 274 L CA -0.343 54.435 54.840 -0.103 0.000 0.819 274 L CB 1.431 43.425 42.059 -0.107 0.000 1.227 274 L HN 0.639 nan 8.230 nan 0.000 0.417 275 L N 7.054 128.236 121.223 -0.068 0.000 2.277 275 L HA 0.532 4.872 4.340 0.000 0.000 0.284 275 L C -0.986 175.883 176.870 -0.001 0.000 1.028 275 L CA -0.284 54.537 54.840 -0.031 0.000 0.835 275 L CB 1.337 43.390 42.059 -0.009 0.000 1.215 275 L HN 0.381 nan 8.230 nan 0.000 0.425 276 V N 4.731 124.648 119.914 0.005 0.000 2.408 276 V HA 0.215 4.335 4.120 0.000 0.000 0.267 276 V C 0.409 176.549 176.094 0.077 0.000 1.047 276 V CA -0.273 62.050 62.300 0.038 0.000 0.937 276 V CB 0.772 32.623 31.823 0.047 0.000 0.999 276 V HN 0.932 nan 8.190 nan 0.000 0.472 277 C N 6.829 126.192 119.300 0.104 0.000 3.370 277 C HA 0.410 4.870 4.460 0.000 0.000 0.190 277 C C 1.105 176.170 174.990 0.125 0.000 1.647 277 C CA -0.510 58.576 59.018 0.112 0.000 1.277 277 C CB -0.876 26.936 27.740 0.121 0.000 2.037 277 C HN 0.889 nan 8.230 nan 0.000 0.537 278 I N 0.218 120.865 120.570 0.128 0.000 3.884 278 I HA 0.565 4.735 4.170 0.000 0.000 0.330 278 I C 0.769 176.935 176.117 0.081 0.000 1.451 278 I CA 0.415 61.783 61.300 0.114 0.000 1.165 278 I CB -0.518 37.556 38.000 0.123 0.000 1.097 278 I HN 0.481 nan 8.210 nan 0.000 0.404 279 G N 1.465 110.315 108.800 0.083 0.000 2.479 279 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 279 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 279 G C -1.001 173.936 174.900 0.061 0.000 1.295 279 G CA -1.051 44.090 45.100 0.069 0.000 0.922 279 G HN 0.414 nan 8.290 nan 0.000 0.582 280 R N -0.459 120.074 120.500 0.054 0.000 2.892 280 R HA 0.827 5.167 4.340 0.000 0.000 0.265 280 R C 0.288 176.618 176.300 0.051 0.000 1.025 280 R CA -0.952 55.180 56.100 0.052 0.000 0.982 280 R CB 2.133 32.460 30.300 0.045 0.000 1.185 280 R HN 0.915 nan 8.270 nan 0.000 0.484 281 R N 0.246 120.784 120.500 0.064 0.000 2.771 281 R HA 0.494 4.835 4.340 0.000 0.000 0.274 281 R C -2.904 173.452 176.300 0.093 0.000 0.987 281 R CA -2.196 53.943 56.100 0.064 0.000 0.908 281 R CB 1.814 32.150 30.300 0.060 0.000 1.213 281 R HN 0.314 nan 8.270 nan 0.000 0.468 282 P HA -0.051 nan 4.420 nan 0.000 0.263 282 P C -1.141 176.241 177.300 0.136 0.000 1.195 282 P CA 0.172 63.328 63.100 0.092 0.000 0.762 282 P CB 0.238 31.967 31.700 0.049 0.000 0.799 283 F N 4.600 124.559 119.950 0.015 0.000 2.405 283 F HA 0.333 4.860 4.527 0.000 0.000 0.355 283 F C 0.820 176.635 175.800 0.026 0.000 1.121 283 F CA 0.276 58.290 58.000 0.023 0.000 1.112 283 F CB 1.077 40.089 39.000 0.019 0.000 1.126 283 F HN 0.333 nan 8.300 nan 0.000 0.481 284 T N 0.955 115.204 114.554 -0.509 0.000 3.186 284 T HA 0.156 4.506 4.350 0.000 0.000 0.292 284 T C 0.112 174.570 174.700 -0.402 0.000 0.915 284 T CA -0.571 61.332 62.100 -0.328 0.000 0.902 284 T CB -0.286 68.501 68.868 -0.135 0.000 1.192 284 T HN 0.284 nan 8.240 nan 0.000 0.563 285 K N 3.656 123.626 120.400 -0.717 0.000 2.466 285 K HA 0.116 4.436 4.320 0.000 0.000 0.278 285 K C 0.310 176.837 176.600 -0.121 0.000 1.048 285 K CA 0.411 56.467 56.287 -0.384 0.000 1.088 285 K CB -0.538 31.735 32.500 -0.379 0.000 0.884 285 K HN 0.265 nan 8.250 nan 0.000 0.478 286 N N 2.572 121.240 118.700 -0.053 0.000 2.740 286 N HA -0.234 4.506 4.740 0.000 0.000 0.248 286 N C -0.010 175.567 175.510 0.112 0.000 1.062 286 N CA 0.779 53.839 53.050 0.015 0.000 0.704 286 N CB -1.153 37.310 38.487 -0.040 0.000 0.968 286 N HN 0.443 nan 8.380 nan 0.000 0.547 287 L N -0.665 120.592 121.223 0.058 0.000 2.408 287 L HA 0.320 4.660 4.340 0.000 0.000 0.215 287 L C 1.619 178.516 176.870 0.044 0.000 1.081 287 L CA 2.153 57.037 54.840 0.073 0.000 0.840 287 L CB -0.119 41.956 42.059 0.027 0.000 1.002 287 L HN 0.545 nan 8.230 nan 0.000 0.468 288 G N -1.302 107.508 108.800 0.017 0.000 2.138 288 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 288 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 288 G C 0.898 175.797 174.900 -0.002 0.000 0.998 288 G CA 0.377 45.482 45.100 0.008 0.000 0.668 288 G HN 0.323 nan 8.290 nan 0.000 0.516 289 L N -0.313 120.905 121.223 -0.008 0.000 2.012 289 L HA -0.035 4.305 4.340 0.000 0.000 0.210 289 L C 2.611 179.473 176.870 -0.014 0.000 1.073 289 L CA 2.143 56.977 54.840 -0.012 0.000 0.748 289 L CB -0.395 41.654 42.059 -0.017 0.000 0.891 289 L HN 0.357 nan 8.230 nan 0.000 0.431 290 E N 0.815 121.005 120.200 -0.017 0.000 2.118 290 E HA -0.272 4.078 4.350 0.000 0.000 0.195 290 E C 1.938 178.530 176.600 -0.014 0.000 0.992 290 E CA 1.262 57.652 56.400 -0.017 0.000 0.804 290 E CB -0.011 29.677 29.700 -0.019 0.000 0.741 290 E HN 0.299 nan 8.360 nan 0.000 0.458 291 E N -1.198 118.995 120.200 -0.012 0.000 2.478 291 E HA -0.004 4.346 4.350 0.000 0.000 0.198 291 E C 0.818 177.412 176.600 -0.009 0.000 1.046 291 E CA 0.351 56.745 56.400 -0.009 0.000 0.870 291 E CB 0.108 29.804 29.700 -0.007 0.000 0.818 291 E HN 0.258 nan 8.360 nan 0.000 0.527 292 L N -2.174 119.043 121.223 -0.011 0.000 2.749 292 L HA 0.375 4.715 4.340 0.000 0.000 0.242 292 L C 1.329 178.190 176.870 -0.015 0.000 1.103 292 L CA 0.825 55.657 54.840 -0.012 0.000 0.906 292 L CB 0.972 43.024 42.059 -0.013 0.000 1.228 292 L HN 0.167 nan 8.230 nan 0.000 0.517 293 G N 0.244 109.035 108.800 -0.015 0.000 2.134 293 G HA2 -0.215 3.745 3.960 0.000 0.000 0.209 293 G HA3 -0.215 3.745 3.960 0.000 0.000 0.209 293 G C 0.254 175.144 174.900 -0.017 0.000 0.993 293 G CA -0.104 44.986 45.100 -0.016 0.000 0.669 293 G HN 0.179 nan 8.290 nan 0.000 0.519 294 I N 1.870 122.430 120.570 -0.017 0.000 2.282 294 I HA 0.275 4.445 4.170 0.000 0.000 0.290 294 I C 0.581 176.689 176.117 -0.014 0.000 1.090 294 I CA -0.390 60.900 61.300 -0.016 0.000 1.231 294 I CB 0.687 38.678 38.000 -0.016 0.000 1.434 294 I HN 0.131 nan 8.210 nan 0.000 0.487 295 E N 5.899 126.091 120.200 -0.014 0.000 2.366 295 E HA 0.422 4.772 4.350 0.000 0.000 0.266 295 E C -0.621 175.973 176.600 -0.011 0.000 1.051 295 E CA -0.499 55.893 56.400 -0.013 0.000 0.884 295 E CB 1.416 31.109 29.700 -0.012 0.000 1.006 295 E HN 0.455 nan 8.360 nan 0.000 0.417 296 L N 1.987 123.203 121.223 -0.012 0.000 2.387 296 L HA 0.256 4.596 4.340 0.000 0.000 0.266 296 L C 0.329 177.195 176.870 -0.007 0.000 1.059 296 L CA -0.984 53.851 54.840 -0.009 0.000 0.801 296 L CB 0.632 42.683 42.059 -0.013 0.000 1.223 296 L HN 0.605 nan 8.230 nan 0.000 0.456 297 D N 0.330 120.728 120.400 -0.003 0.000 2.411 297 D HA 0.162 4.802 4.640 0.000 0.000 0.251 297 D C -1.824 174.473 176.300 -0.004 0.000 1.201 297 D CA -1.754 52.245 54.000 -0.003 0.000 0.996 297 D CB -0.165 40.636 40.800 0.001 0.000 1.101 297 D HN 0.224 nan 8.370 nan 0.000 0.504 298 P HA -0.198 nan 4.420 nan 0.000 0.216 298 P C 0.926 178.223 177.300 -0.006 0.000 1.150 298 P CA 1.166 64.263 63.100 -0.006 0.000 0.843 298 P CB 0.122 31.820 31.700 -0.005 0.000 0.787 299 R N -1.279 119.219 120.500 -0.003 0.000 2.316 299 R HA 0.105 4.445 4.340 0.000 0.000 0.202 299 R C 1.725 178.026 176.300 0.001 0.000 1.029 299 R CA 1.016 57.115 56.100 -0.001 0.000 1.018 299 R CB -0.834 29.467 30.300 0.002 0.000 0.888 299 R HN 0.348 nan 8.270 nan 0.000 0.471 300 G N 1.491 110.289 108.800 -0.002 0.000 2.157 300 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 300 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 300 G C -0.019 174.881 174.900 0.001 0.000 0.982 300 G CA -0.127 44.971 45.100 -0.004 0.000 0.650 300 G HN 0.291 nan 8.290 nan 0.000 0.527 301 R N -0.316 120.187 120.500 0.006 0.000 2.500 301 R HA 0.652 4.992 4.340 0.000 0.000 0.277 301 R C 0.591 176.899 176.300 0.014 0.000 1.026 301 R CA -0.726 55.382 56.100 0.013 0.000 1.058 301 R CB 1.091 31.399 30.300 0.013 0.000 1.078 301 R HN 0.256 nan 8.270 nan 0.000 0.509 302 I N 3.628 124.213 120.570 0.024 0.000 2.396 302 I HA 0.155 4.325 4.170 0.000 0.000 0.289 302 I C -1.960 174.177 176.117 0.034 0.000 1.056 302 I CA -2.021 59.295 61.300 0.026 0.000 1.365 302 I CB 0.906 38.928 38.000 0.036 0.000 1.407 302 I HN 0.213 nan 8.210 nan 0.000 0.509 303 P HA 0.170 nan 4.420 nan 0.000 0.271 303 P C -0.822 176.492 177.300 0.022 0.000 1.216 303 P CA -0.093 63.018 63.100 0.018 0.000 0.771 303 P CB 0.945 32.647 31.700 0.003 0.000 0.864 304 V N -0.232 119.696 119.914 0.024 0.000 3.181 304 V HA 0.706 4.826 4.120 0.000 0.000 0.308 304 V C -0.525 175.542 176.094 -0.045 0.000 1.214 304 V CA -1.050 61.259 62.300 0.015 0.000 1.053 304 V CB 2.078 33.957 31.823 0.093 0.000 1.069 304 V HN 0.548 nan 8.190 nan 0.000 0.441 305 N N -0.529 118.123 118.700 -0.080 0.000 2.681 305 N HA 0.363 5.103 4.740 0.000 0.000 0.311 305 N C 0.873 176.232 175.510 -0.252 0.000 1.303 305 N CA 0.234 53.212 53.050 -0.120 0.000 0.926 305 N CB -0.301 38.141 38.487 -0.076 0.000 1.136 305 N HN 0.621 nan 8.380 nan 0.000 0.592 306 T N -0.193 114.235 114.554 -0.209 0.000 2.778 306 T HA -0.130 4.220 4.350 0.000 0.000 0.269 306 T C 1.034 175.531 174.700 -0.337 0.000 1.050 306 T CA 1.438 63.379 62.100 -0.265 0.000 1.137 306 T CB -0.288 68.503 68.868 -0.127 0.000 0.860 306 T HN 0.431 nan 8.240 nan 0.000 0.468 307 R N -0.252 120.147 120.500 -0.168 0.000 2.427 307 R HA 0.294 4.634 4.340 0.000 0.000 0.262 307 R C -0.145 176.301 176.300 0.243 0.000 0.943 307 R CA -0.228 55.896 56.100 0.041 0.000 1.081 307 R CB -0.010 30.389 30.300 0.165 0.000 1.166 307 R HN 0.242 nan 8.270 nan 0.000 0.534 308 F N 0.511 120.560 119.950 0.164 0.000 3.018 308 F HA -0.277 4.250 4.527 0.000 0.000 0.287 308 F C -0.017 175.925 175.800 0.238 0.000 0.813 308 F CA 0.635 58.751 58.000 0.193 0.000 1.209 308 F CB -2.153 36.961 39.000 0.190 0.000 1.321 308 F HN 0.196 nan 8.300 nan 0.000 0.477 309 Q N 0.167 120.063 119.800 0.159 0.000 2.259 309 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 309 Q C 0.959 176.907 176.000 -0.085 0.000 0.914 309 Q CA 0.087 55.808 55.803 -0.136 0.000 0.904 309 Q CB 1.589 30.200 28.738 -0.211 0.000 1.213 309 Q HN 0.375 nan 8.270 nan 0.000 0.428 310 T N -1.476 113.004 114.554 -0.123 0.000 2.793 310 T HA 0.184 4.534 4.350 0.000 0.000 0.299 310 T C 0.923 175.574 174.700 -0.081 0.000 1.038 310 T CA -0.644 61.418 62.100 -0.065 0.000 0.948 310 T CB 0.581 69.419 68.868 -0.051 0.000 1.231 310 T HN 0.489 nan 8.240 nan 0.000 0.538 311 K N -0.404 119.963 120.400 -0.055 0.000 2.519 311 K HA 0.119 4.439 4.320 0.000 0.000 0.196 311 K C 0.151 176.712 176.600 -0.065 0.000 1.041 311 K CA 0.709 56.965 56.287 -0.052 0.000 0.954 311 K CB -0.381 32.097 32.500 -0.036 0.000 0.774 311 K HN 0.536 nan 8.250 nan 0.000 0.480 312 I N 2.603 123.123 120.570 -0.083 0.000 2.371 312 I HA 0.080 4.250 4.170 0.000 0.000 0.282 312 I C -1.524 174.501 176.117 -0.153 0.000 1.031 312 I CA -2.116 59.129 61.300 -0.091 0.000 1.180 312 I CB 1.549 39.505 38.000 -0.072 0.000 1.336 312 I HN -0.147 nan 8.210 nan 0.000 0.467 313 P HA -0.231 nan 4.420 nan 0.000 0.220 313 P C 0.481 177.603 177.300 -0.297 0.000 1.144 313 P CA 1.592 64.572 63.100 -0.200 0.000 0.808 313 P CB -0.021 31.616 31.700 -0.104 0.000 0.763 314 N N -1.010 117.550 118.700 -0.233 0.000 2.204 314 N HA 0.088 4.828 4.740 0.000 0.000 0.219 314 N C 0.099 175.492 175.510 -0.196 0.000 1.151 314 N CA -0.241 52.704 53.050 -0.176 0.000 0.867 314 N CB 0.214 38.670 38.487 -0.051 0.000 1.043 314 N HN 0.196 nan 8.380 nan 0.000 0.516 315 I N 1.621 121.994 120.570 -0.328 0.000 2.382 315 I HA 0.331 4.501 4.170 0.000 0.000 0.286 315 I C -1.073 174.872 176.117 -0.287 0.000 1.002 315 I CA -0.851 60.339 61.300 -0.184 0.000 1.135 315 I CB 0.794 38.737 38.000 -0.095 0.000 1.288 315 I HN -0.146 nan 8.210 nan 0.000 0.448 316 Y N 4.402 124.716 120.300 0.023 0.000 2.509 316 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 316 Y C 0.228 176.161 175.900 0.055 0.000 1.038 316 Y CA -1.062 57.074 58.100 0.060 0.000 1.089 316 Y CB 1.894 40.397 38.460 0.072 0.000 1.241 316 Y HN 0.538 nan 8.280 nan 0.000 0.468 317 A N 2.492 125.465 122.820 0.254 0.000 2.393 317 A HA 0.894 5.214 4.320 0.000 0.000 0.306 317 A C -1.301 176.378 177.584 0.158 0.000 1.050 317 A CA -0.613 51.520 52.037 0.159 0.000 0.724 317 A CB 0.804 19.877 19.000 0.121 0.000 1.248 317 A HN 0.753 nan 8.150 nan 0.000 0.424 318 I N -1.293 119.301 120.570 0.041 0.000 3.006 318 I HA 0.978 5.148 4.170 0.000 0.000 0.306 318 I C 0.336 176.424 176.117 -0.048 0.000 1.250 318 I CA 0.199 61.453 61.300 -0.075 0.000 0.996 318 I CB 1.816 39.649 38.000 -0.278 0.000 1.261 318 I HN 2.094 nan 8.210 nan 0.000 0.442 319 G N 2.622 111.384 108.800 -0.064 0.000 2.512 319 G HA2 -0.177 3.783 3.960 0.000 0.000 0.210 319 G HA3 -0.177 3.783 3.960 0.000 0.000 0.210 319 G C -0.053 174.833 174.900 -0.022 0.000 1.295 319 G CA 0.298 45.371 45.100 -0.045 0.000 0.934 319 G HN 0.804 nan 8.290 nan 0.000 0.554 320 D N -0.651 119.741 120.400 -0.014 0.000 2.265 320 D HA -0.016 4.624 4.640 0.000 0.000 0.208 320 D C 2.397 178.708 176.300 0.018 0.000 0.977 320 D CA 1.286 55.284 54.000 -0.004 0.000 0.871 320 D CB 0.053 40.859 40.800 0.009 0.000 0.925 320 D HN 0.427 nan 8.370 nan 0.000 0.485 321 V N 0.228 120.162 119.914 0.033 0.000 3.217 321 V HA -0.039 4.081 4.120 0.000 0.000 0.264 321 V C 0.942 177.061 176.094 0.042 0.000 1.135 321 V CA 0.569 62.897 62.300 0.047 0.000 1.142 321 V CB 0.063 31.921 31.823 0.059 0.000 0.754 321 V HN 0.026 nan 8.190 nan 0.000 0.484 322 V N -2.226 117.712 119.914 0.040 0.000 3.229 322 V HA 0.930 5.050 4.120 0.000 0.000 0.310 322 V C 0.309 176.410 176.094 0.011 0.000 1.206 322 V CA -0.682 61.651 62.300 0.055 0.000 1.051 322 V CB 1.027 32.928 31.823 0.131 0.000 1.183 322 V HN 0.139 nan 8.190 nan 0.000 0.466 323 A N -0.474 122.351 122.820 0.007 0.000 2.327 323 A HA 0.818 5.138 4.320 0.000 0.000 0.255 323 A C 0.793 178.249 177.584 -0.214 0.000 1.099 323 A CA 0.425 52.424 52.037 -0.063 0.000 0.801 323 A CB -0.342 18.639 19.000 -0.032 0.000 1.062 323 A HN 2.951 nan 8.150 nan 0.000 0.496 324 G N -0.671 107.937 108.800 -0.320 0.000 2.555 324 G HA2 0.180 4.140 3.960 0.000 0.000 0.686 324 G HA3 0.180 4.140 3.960 0.000 0.000 0.686 324 G C -3.246 171.452 174.900 -0.337 0.000 1.275 324 G CA -0.556 44.170 45.100 -0.624 0.000 0.871 324 G HN 0.787 nan 8.290 nan 0.000 0.603 325 P HA 0.330 nan 4.420 nan 0.000 0.264 325 P C 0.407 177.624 177.300 -0.140 0.000 1.193 325 P CA 0.189 63.206 63.100 -0.138 0.000 0.763 325 P CB 0.305 31.951 31.700 -0.090 0.000 0.810 326 M N 3.805 123.354 119.600 -0.086 0.000 3.422 326 M HA 0.193 4.673 4.480 0.000 0.000 0.248 326 M C -0.368 175.883 176.300 -0.081 0.000 1.433 326 M CA 0.405 55.662 55.300 -0.072 0.000 1.592 326 M CB -0.694 31.889 32.600 -0.028 0.000 1.078 326 M HN 0.201 nan 8.290 nan 0.000 0.578 327 L N -0.683 120.445 121.223 -0.157 0.000 2.323 327 L HA 0.662 5.002 4.340 0.000 0.000 0.265 327 L C 1.158 177.886 176.870 -0.236 0.000 1.012 327 L CA -0.623 54.081 54.840 -0.226 0.000 0.820 327 L CB 1.699 43.488 42.059 -0.450 0.000 1.334 327 L HN 0.464 nan 8.230 nan 0.000 0.427 328 A N 0.079 122.817 122.820 -0.136 0.000 1.873 328 A HA -0.170 4.151 4.320 0.000 0.000 0.215 328 A C 1.992 179.551 177.584 -0.042 0.000 1.186 328 A CA 1.608 53.624 52.037 -0.035 0.000 0.616 328 A CB -0.854 18.186 19.000 0.066 0.000 0.823 328 A HN 0.942 nan 8.150 nan 0.000 0.442 329 H N -0.951 118.117 119.070 -0.004 0.000 2.457 329 H HA -0.022 4.534 4.556 0.000 0.000 0.294 329 H C 1.706 177.028 175.328 -0.009 0.000 1.064 329 H CA 1.370 57.412 56.048 -0.011 0.000 1.330 329 H CB -0.329 29.427 29.762 -0.010 0.000 1.395 329 H HN 0.410 nan 8.280 nan 0.000 0.541 330 K N 1.805 122.008 120.400 -0.328 0.000 2.025 330 K HA -0.006 4.314 4.320 0.000 0.000 0.207 330 K C 2.334 178.885 176.600 -0.082 0.000 1.049 330 K CA 1.217 57.413 56.287 -0.152 0.000 0.933 330 K CB -0.326 32.050 32.500 -0.207 0.000 0.714 330 K HN 0.300 nan 8.250 nan 0.000 0.438 331 A N 1.556 124.310 122.820 -0.110 0.000 1.902 331 A HA -0.172 4.148 4.320 0.000 0.000 0.217 331 A C 2.040 179.554 177.584 -0.117 0.000 1.181 331 A CA 1.711 53.687 52.037 -0.101 0.000 0.623 331 A CB -0.479 18.474 19.000 -0.078 0.000 0.818 331 A HN 0.508 nan 8.150 nan 0.000 0.443 332 E N -0.280 119.863 120.200 -0.094 0.000 2.038 332 E HA -0.224 4.126 4.350 0.000 0.000 0.195 332 E C 1.672 178.208 176.600 -0.107 0.000 1.000 332 E CA 1.348 57.680 56.400 -0.113 0.000 0.803 332 E CB -0.270 29.383 29.700 -0.078 0.000 0.750 332 E HN 0.521 nan 8.360 nan 0.000 0.448 333 D N 0.561 120.925 120.400 -0.060 0.000 2.133 333 D HA -0.165 4.475 4.640 0.000 0.000 0.195 333 D C 1.761 177.999 176.300 -0.103 0.000 0.997 333 D CA 1.102 55.075 54.000 -0.046 0.000 0.840 333 D CB -0.159 40.647 40.800 0.011 0.000 0.947 333 D HN 0.236 nan 8.370 nan 0.000 0.452 334 E N -0.121 119.975 120.200 -0.175 0.000 2.077 334 E HA -0.097 4.253 4.350 0.000 0.000 0.193 334 E C 2.201 178.536 176.600 -0.443 0.000 0.989 334 E CA 0.993 57.127 56.400 -0.444 0.000 0.800 334 E CB -0.253 29.080 29.700 -0.612 0.000 0.746 334 E HN 0.303 nan 8.360 nan 0.000 0.452 335 G N 1.521 110.148 108.800 -0.288 0.000 2.459 335 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 335 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 335 G C 1.594 176.387 174.900 -0.179 0.000 1.183 335 G CA 0.871 45.834 45.100 -0.228 0.000 0.776 335 G HN 0.109 nan 8.290 nan 0.000 0.552 336 I N 1.658 122.144 120.570 -0.140 0.000 2.076 336 I HA -0.206 3.964 4.170 0.000 0.000 0.237 336 I C 2.814 178.893 176.117 -0.062 0.000 1.059 336 I CA 1.703 62.951 61.300 -0.088 0.000 1.317 336 I CB -0.386 37.574 38.000 -0.067 0.000 1.037 336 I HN 0.335 nan 8.210 nan 0.000 0.398 337 I N -0.940 119.602 120.570 -0.048 0.000 2.567 337 I HA -0.281 3.889 4.170 0.000 0.000 0.257 337 I C 2.750 178.895 176.117 0.046 0.000 1.184 337 I CA 1.411 62.724 61.300 0.022 0.000 1.451 337 I CB -0.928 37.125 38.000 0.089 0.000 1.089 337 I HN 0.426 nan 8.210 nan 0.000 0.441 338 C N 0.370 119.644 119.300 -0.043 0.000 2.475 338 C HA 0.045 4.505 4.460 0.000 0.000 0.279 338 C C 2.723 177.608 174.990 -0.174 0.000 1.322 338 C CA 0.617 59.610 59.018 -0.042 0.000 1.734 338 C CB -0.639 26.990 27.740 -0.186 0.000 2.005 338 C HN 0.501 nan 8.230 nan 0.000 0.495 339 V N 0.917 120.748 119.914 -0.139 0.000 2.871 339 V HA -0.043 4.077 4.120 0.000 0.000 0.256 339 V C 2.307 178.426 176.094 0.043 0.000 1.082 339 V CA 2.114 64.363 62.300 -0.084 0.000 1.105 339 V CB -0.494 31.305 31.823 -0.040 0.000 0.713 339 V HN 0.624 nan 8.190 nan 0.000 0.473 340 E N -0.241 119.970 120.200 0.019 0.000 2.358 340 E HA -0.014 4.336 4.350 0.000 0.000 0.195 340 E C 2.047 178.680 176.600 0.055 0.000 1.010 340 E CA 0.776 57.200 56.400 0.040 0.000 0.856 340 E CB -0.151 29.562 29.700 0.020 0.000 0.795 340 E HN 0.654 nan 8.360 nan 0.000 0.504 341 G N 0.489 109.315 108.800 0.043 0.000 2.603 341 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 341 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 341 G C 1.470 176.413 174.900 0.071 0.000 1.140 341 G CA -0.102 45.036 45.100 0.063 0.000 0.800 341 G HN 0.067 nan 8.290 nan 0.000 0.533 342 M N 0.823 120.441 119.600 0.029 0.000 2.254 342 M HA 0.081 4.561 4.480 0.000 0.000 0.265 342 M C 2.553 179.021 176.300 0.281 0.000 1.066 342 M CA 1.082 56.415 55.300 0.055 0.000 1.123 342 M CB 0.105 32.619 32.600 -0.144 0.000 1.388 342 M HN 0.276 nan 8.290 nan 0.000 0.425 343 A N -0.397 122.601 122.820 0.297 0.000 2.278 343 A HA 0.421 4.741 4.320 0.000 0.000 0.212 343 A C 1.524 179.166 177.584 0.096 0.000 1.213 343 A CA 0.701 52.860 52.037 0.203 0.000 0.840 343 A CB -0.702 18.296 19.000 -0.004 0.000 0.866 343 A HN 0.644 nan 8.150 nan 0.000 0.489 344 G N -1.915 106.946 108.800 0.101 0.000 2.175 344 G HA2 -0.067 3.893 3.960 0.000 0.000 0.244 344 G HA3 -0.067 3.893 3.960 0.000 0.000 0.244 344 G C 0.801 175.732 174.900 0.050 0.000 0.982 344 G CA 0.232 45.373 45.100 0.069 0.000 0.641 344 G HN 1.336 nan 8.290 nan 0.000 0.527 345 G N 0.031 108.859 108.800 0.048 0.000 2.588 345 G HA2 0.705 4.665 3.960 0.000 0.000 0.278 345 G HA3 0.705 4.665 3.960 0.000 0.000 0.278 345 G C 0.584 175.513 174.900 0.048 0.000 1.307 345 G CA 0.464 45.586 45.100 0.037 0.000 1.016 345 G HN 1.527 nan 8.290 nan 0.000 0.503 346 A N -1.413 121.433 122.820 0.042 0.000 2.340 346 A HA 0.574 4.894 4.320 0.000 0.000 0.268 346 A C -0.372 177.258 177.584 0.078 0.000 1.100 346 A CA -0.304 51.764 52.037 0.052 0.000 0.803 346 A CB 0.974 19.995 19.000 0.035 0.000 1.043 346 A HN 0.928 nan 8.150 nan 0.000 0.488 347 V N 4.141 124.113 119.914 0.097 0.000 2.376 347 V HA 0.466 4.586 4.120 0.000 0.000 0.287 347 V C -0.415 175.764 176.094 0.141 0.000 1.015 347 V CA -0.349 62.027 62.300 0.127 0.000 0.834 347 V CB 0.992 32.891 31.823 0.127 0.000 1.001 347 V HN 0.983 nan 8.190 nan 0.000 0.428 348 H N 4.841 123.930 119.070 0.032 0.000 3.026 348 H HA 0.717 5.273 4.556 0.000 0.000 0.352 348 H C -2.250 173.062 175.328 -0.027 0.000 1.090 348 H CA -0.509 55.527 56.048 -0.019 0.000 1.268 348 H CB 2.455 32.199 29.762 -0.030 0.000 1.816 348 H HN 0.611 nan 8.280 nan 0.000 0.518 349 I N 3.508 123.787 120.570 -0.486 0.000 2.841 349 I HA 0.225 4.395 4.170 0.000 0.000 0.298 349 I C -1.537 174.217 176.117 -0.605 0.000 1.304 349 I CA -0.276 60.812 61.300 -0.353 0.000 1.019 349 I CB 2.246 40.107 38.000 -0.232 0.000 1.282 349 I HN 0.637 nan 8.210 nan 0.000 0.432 350 D N 4.372 124.544 120.400 -0.379 0.000 2.440 350 D HA 0.317 4.957 4.640 0.000 0.000 0.252 350 D C -0.131 176.055 176.300 -0.191 0.000 1.180 350 D CA -0.105 53.718 54.000 -0.295 0.000 0.894 350 D CB 0.569 41.327 40.800 -0.070 0.000 1.111 350 D HN 0.333 nan 8.370 nan 0.000 0.544 351 Y N 1.803 122.108 120.300 0.009 0.000 2.651 351 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 351 Y C 2.031 177.953 175.900 0.036 0.000 1.151 351 Y CA 0.605 58.720 58.100 0.025 0.000 1.362 351 Y CB -0.655 37.821 38.460 0.026 0.000 0.973 351 Y HN 0.426 nan 8.280 nan 0.000 0.561 352 N N -0.939 117.841 118.700 0.134 0.000 2.409 352 N HA -0.091 4.649 4.740 0.000 0.000 0.179 352 N C 0.951 176.514 175.510 0.087 0.000 1.032 352 N CA 0.934 54.050 53.050 0.111 0.000 0.898 352 N CB -0.211 38.325 38.487 0.080 0.000 0.971 352 N HN 0.191 nan 8.380 nan 0.000 0.441 353 C N 0.217 119.557 119.300 0.066 0.000 2.673 353 C HA 0.365 4.825 4.460 0.000 0.000 0.274 353 C C 0.253 175.277 174.990 0.056 0.000 1.276 353 C CA -0.700 58.346 59.018 0.046 0.000 1.701 353 C CB -1.136 26.617 27.740 0.022 0.000 1.836 353 C HN 0.067 nan 8.230 nan 0.000 0.596 354 V N 4.739 124.710 119.914 0.095 0.000 2.408 354 V HA 0.234 4.354 4.120 0.000 0.000 0.267 354 V C -1.592 174.541 176.094 0.064 0.000 1.047 354 V CA -0.811 61.561 62.300 0.120 0.000 0.937 354 V CB 0.646 32.566 31.823 0.162 0.000 0.999 354 V HN 0.302 nan 8.190 nan 0.000 0.472 355 P HA 0.425 nan 4.420 nan 0.000 0.278 355 P C -0.731 176.469 177.300 -0.167 0.000 1.266 355 P CA -0.523 62.498 63.100 -0.132 0.000 0.807 355 P CB 1.412 32.994 31.700 -0.198 0.000 1.094 356 S N -0.525 114.827 115.700 -0.580 0.000 2.536 356 S HA 0.567 5.037 4.470 0.000 0.000 0.287 356 S C -0.700 173.413 174.600 -0.811 0.000 1.101 356 S CA -0.544 57.200 58.200 -0.760 0.000 0.950 356 S CB 1.429 63.774 63.200 -1.424 0.000 1.056 356 S HN 0.247 nan 8.310 nan 0.000 0.481 357 V N 3.333 122.945 119.914 -0.503 0.000 2.760 357 V HA 0.535 4.655 4.120 0.000 0.000 0.309 357 V C -0.995 174.910 176.094 -0.314 0.000 1.077 357 V CA -0.590 61.418 62.300 -0.487 0.000 0.910 357 V CB 1.862 33.298 31.823 -0.644 0.000 1.008 357 V HN 0.832 nan 8.190 nan 0.000 0.424 358 I N 4.135 124.548 120.570 -0.263 0.000 2.355 358 I HA 0.335 4.505 4.170 0.000 0.000 0.288 358 I C -0.550 175.508 176.117 -0.100 0.000 0.999 358 I CA -0.477 60.802 61.300 -0.035 0.000 1.163 358 I CB 1.433 39.442 38.000 0.015 0.000 1.316 358 I HN 0.634 nan 8.210 nan 0.000 0.454 359 Y N 4.296 124.612 120.300 0.027 0.000 2.581 359 Y HA 0.020 4.570 4.550 0.000 0.000 0.346 359 Y C 1.728 177.663 175.900 0.057 0.000 1.147 359 Y CA -0.477 57.632 58.100 0.016 0.000 1.353 359 Y CB -0.839 37.622 38.460 0.002 0.000 1.187 359 Y HN 0.554 nan 8.280 nan 0.000 0.505 360 T N -3.164 111.519 114.554 0.215 0.000 2.900 360 T HA 0.215 4.565 4.350 0.000 0.000 0.326 360 T C -0.570 174.237 174.700 0.179 0.000 1.145 360 T CA -0.463 61.792 62.100 0.257 0.000 0.963 360 T CB 0.795 69.914 68.868 0.420 0.000 1.512 360 T HN 0.334 nan 8.240 nan 0.000 0.552 361 H N 1.336 120.483 119.070 0.128 0.000 3.172 361 H HA 0.432 4.988 4.556 0.000 0.000 0.322 361 H C -2.692 172.733 175.328 0.162 0.000 1.003 361 H CA -1.524 54.547 56.048 0.037 0.000 1.466 361 H CB 1.322 31.018 29.762 -0.110 0.000 1.673 361 H HN 0.483 nan 8.280 nan 0.000 0.512 362 P HA 0.042 nan 4.420 nan 0.000 0.272 362 P C -0.434 176.839 177.300 -0.045 0.000 1.223 362 P CA -0.203 62.812 63.100 -0.142 0.000 0.784 362 P CB 1.642 33.330 31.700 -0.020 0.000 0.923 363 E N 0.109 120.183 120.200 -0.209 0.000 2.349 363 E HA 0.372 4.722 4.350 0.000 0.000 0.262 363 E C -0.504 175.955 176.600 -0.234 0.000 1.088 363 E CA -0.812 55.470 56.400 -0.197 0.000 0.899 363 E CB 0.888 30.438 29.700 -0.251 0.000 1.044 363 E HN 0.204 nan 8.360 nan 0.000 0.420 364 V N 0.487 120.235 119.914 -0.277 0.000 2.789 364 V HA 0.766 4.886 4.120 0.000 0.000 0.311 364 V C -0.684 175.354 176.094 -0.093 0.000 1.073 364 V CA -0.773 61.400 62.300 -0.212 0.000 0.921 364 V CB 1.633 33.226 31.823 -0.384 0.000 1.009 364 V HN 0.789 nan 8.190 nan 0.000 0.426 365 A N 3.605 126.462 122.820 0.060 0.000 2.574 365 A HA 0.985 5.305 4.320 0.000 0.000 0.297 365 A C -1.709 175.991 177.584 0.193 0.000 1.062 365 A CA -0.593 51.419 52.037 -0.042 0.000 0.686 365 A CB 1.674 20.560 19.000 -0.190 0.000 1.285 365 A HN 1.703 nan 8.150 nan 0.000 0.403 366 W N 0.085 121.323 121.300 -0.102 0.000 3.066 366 W HA 0.757 5.417 4.660 0.000 0.000 0.330 366 W C -2.008 174.425 176.519 -0.143 0.000 1.253 366 W CA -1.077 56.170 57.345 -0.164 0.000 1.187 366 W CB 1.049 30.427 29.460 -0.136 0.000 1.434 366 W HN 1.146 nan 8.180 nan 0.000 0.572 367 V N 2.413 122.331 119.914 0.007 0.000 3.077 367 V HA 0.829 4.949 4.120 0.000 0.000 0.299 367 V C 0.151 176.266 176.094 0.035 0.000 1.276 367 V CA 0.443 62.745 62.300 0.005 0.000 0.993 367 V CB 1.291 33.090 31.823 -0.040 0.000 1.076 367 V HN 2.312 nan 8.190 nan 0.000 0.434 368 G N 5.084 113.940 108.800 0.092 0.000 2.587 368 G HA2 -0.064 3.896 3.960 0.000 0.000 0.212 368 G HA3 -0.064 3.896 3.960 0.000 0.000 0.212 368 G C -0.949 174.034 174.900 0.139 0.000 1.327 368 G CA -0.136 45.017 45.100 0.088 0.000 0.898 368 G HN 0.926 nan 8.290 nan 0.000 0.551 369 K N 0.662 121.129 120.400 0.112 0.000 2.144 369 K HA 0.602 4.922 4.320 0.000 0.000 0.270 369 K C 0.947 177.658 176.600 0.185 0.000 1.005 369 K CA 0.171 56.522 56.287 0.107 0.000 0.932 369 K CB 1.473 33.989 32.500 0.027 0.000 1.021 369 K HN 1.046 nan 8.250 nan 0.000 0.462 370 S N -0.247 115.496 115.700 0.072 0.000 2.655 370 S HA 0.090 4.560 4.470 0.000 0.000 0.265 370 S C 1.216 175.683 174.600 -0.221 0.000 1.240 370 S CA -0.554 57.566 58.200 -0.132 0.000 0.986 370 S CB 1.265 64.305 63.200 -0.266 0.000 0.985 370 S HN 0.691 nan 8.310 nan 0.000 0.562 371 E N 0.308 120.313 120.200 -0.326 0.000 2.110 371 E HA -0.174 4.176 4.350 0.000 0.000 0.193 371 E C 1.441 177.899 176.600 -0.238 0.000 0.988 371 E CA 1.271 57.467 56.400 -0.339 0.000 0.804 371 E CB -0.146 29.417 29.700 -0.229 0.000 0.745 371 E HN 0.731 nan 8.360 nan 0.000 0.458 372 E N 0.503 120.589 120.200 -0.189 0.000 2.110 372 E HA -0.193 4.157 4.350 0.000 0.000 0.193 372 E C 1.978 178.520 176.600 -0.096 0.000 0.988 372 E CA 1.120 57.444 56.400 -0.126 0.000 0.804 372 E CB -0.087 29.529 29.700 -0.140 0.000 0.745 372 E HN 0.344 nan 8.360 nan 0.000 0.458 373 Q N -0.170 119.568 119.800 -0.104 0.000 2.119 373 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 373 Q C 2.176 178.141 176.000 -0.058 0.000 0.972 373 Q CA 0.829 56.597 55.803 -0.058 0.000 0.847 373 Q CB -0.075 28.644 28.738 -0.031 0.000 0.903 373 Q HN 0.291 nan 8.270 nan 0.000 0.433 374 L N 0.516 121.662 121.223 -0.127 0.000 2.083 374 L HA -0.214 4.126 4.340 0.000 0.000 0.209 374 L C 2.238 179.111 176.870 0.005 0.000 1.083 374 L CA 1.274 56.038 54.840 -0.127 0.000 0.752 374 L CB -0.322 41.469 42.059 -0.448 0.000 0.899 374 L HN 0.183 nan 8.230 nan 0.000 0.433 375 K N -0.225 120.184 120.400 0.016 0.000 2.025 375 K HA -0.206 4.114 4.320 0.000 0.000 0.207 375 K C 2.039 178.666 176.600 0.046 0.000 1.049 375 K CA 1.172 57.511 56.287 0.086 0.000 0.933 375 K CB -0.055 32.491 32.500 0.076 0.000 0.714 375 K HN 0.027 nan 8.250 nan 0.000 0.438 376 E N 1.667 121.876 120.200 0.015 0.000 2.204 376 E HA -0.180 4.170 4.350 0.000 0.000 0.195 376 E C 0.965 177.577 176.600 0.021 0.000 0.990 376 E CA 1.482 57.889 56.400 0.013 0.000 0.821 376 E CB 0.077 29.778 29.700 0.001 0.000 0.750 376 E HN 0.303 nan 8.360 nan 0.000 0.477 377 E N -1.405 118.809 120.200 0.025 0.000 2.474 377 E HA 0.186 4.536 4.350 0.000 0.000 0.194 377 E C 0.835 177.460 176.600 0.042 0.000 1.041 377 E CA 0.347 56.765 56.400 0.030 0.000 0.874 377 E CB 0.303 30.020 29.700 0.027 0.000 0.914 377 E HN 0.347 nan 8.360 nan 0.000 0.498 378 G N 1.783 110.616 108.800 0.055 0.000 2.147 378 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 378 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 378 G C 0.138 175.086 174.900 0.079 0.000 1.005 378 G CA -0.211 44.925 45.100 0.060 0.000 0.713 378 G HN 0.140 nan 8.290 nan 0.000 0.515 379 I N 0.882 121.520 120.570 0.114 0.000 2.441 379 I HA 0.227 4.397 4.170 0.000 0.000 0.287 379 I C 0.691 176.936 176.117 0.213 0.000 1.049 379 I CA -0.742 60.645 61.300 0.144 0.000 1.381 379 I CB 0.940 39.023 38.000 0.138 0.000 1.409 379 I HN 0.072 nan 8.210 nan 0.000 0.523 380 E N 7.053 127.326 120.200 0.121 0.000 2.104 380 E HA 0.146 4.496 4.350 0.000 0.000 0.278 380 E C -0.960 175.699 176.600 0.098 0.000 1.127 380 E CA -0.005 56.422 56.400 0.046 0.000 0.897 380 E CB 0.410 30.117 29.700 0.011 0.000 1.043 380 E HN 0.464 nan 8.360 nan 0.000 0.410 381 Y N 0.606 120.911 120.300 0.007 0.000 2.570 381 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 381 Y C -0.415 175.489 175.900 0.006 0.000 1.014 381 Y CA -1.352 56.754 58.100 0.011 0.000 1.063 381 Y CB 1.188 39.658 38.460 0.016 0.000 1.272 381 Y HN -0.021 nan 8.280 nan 0.000 0.477 382 K N 1.631 122.126 120.400 0.158 0.000 2.156 382 K HA 0.751 5.071 4.320 0.000 0.000 0.250 382 K C -1.534 175.187 176.600 0.201 0.000 0.955 382 K CA -1.192 55.142 56.287 0.080 0.000 0.855 382 K CB 2.523 35.054 32.500 0.051 0.000 1.101 382 K HN 0.552 nan 8.250 nan 0.000 0.434 383 V N 0.873 120.863 119.914 0.126 0.000 2.588 383 V HA 0.551 4.671 4.120 0.000 0.000 0.304 383 V C -0.077 176.064 176.094 0.078 0.000 1.042 383 V CA -0.915 61.467 62.300 0.136 0.000 0.877 383 V CB 1.795 33.703 31.823 0.141 0.000 0.996 383 V HN 0.943 nan 8.190 nan 0.000 0.425 384 G N 3.391 112.231 108.800 0.067 0.000 2.530 384 G HA2 0.736 4.696 3.960 0.000 0.000 0.316 384 G HA3 0.736 4.696 3.960 0.000 0.000 0.316 384 G C -1.083 173.846 174.900 0.048 0.000 1.298 384 G CA -0.693 44.440 45.100 0.055 0.000 0.948 384 G HN 0.613 nan 8.290 nan 0.000 0.486 385 K N 1.062 121.496 120.400 0.056 0.000 2.378 385 K HA 0.514 4.834 4.320 0.000 0.000 0.252 385 K C -1.949 174.655 176.600 0.008 0.000 0.931 385 K CA -0.716 55.580 56.287 0.014 0.000 0.794 385 K CB 2.924 35.409 32.500 -0.025 0.000 1.181 385 K HN 0.390 nan 8.250 nan 0.000 0.425 386 F N 4.652 124.474 119.950 -0.213 0.000 2.539 386 F HA 0.389 4.916 4.527 0.000 0.000 0.318 386 F C -2.492 173.046 175.800 -0.436 0.000 1.135 386 F CA -2.107 55.711 58.000 -0.304 0.000 0.915 386 F CB 1.737 40.588 39.000 -0.248 0.000 1.176 386 F HN 0.327 nan 8.300 nan 0.000 0.440 387 P HA 0.155 nan 4.420 nan 0.000 0.284 387 P C 0.265 177.277 177.300 -0.480 0.000 1.253 387 P CA -0.097 62.591 63.100 -0.686 0.000 0.800 387 P CB 1.016 32.241 31.700 -0.792 0.000 0.961 388 F N 1.782 121.678 119.950 -0.091 0.000 2.451 388 F HA -0.043 4.484 4.527 0.000 0.000 0.299 388 F C 2.499 178.303 175.800 0.006 0.000 1.101 388 F CA 1.344 59.363 58.000 0.032 0.000 1.436 388 F CB -1.078 37.945 39.000 0.037 0.000 1.074 388 F HN 0.361 nan 8.300 nan 0.000 0.553 389 A N -0.405 122.462 122.820 0.079 0.000 2.121 389 A HA 0.119 4.439 4.320 0.000 0.000 0.218 389 A C 2.162 179.776 177.584 0.050 0.000 1.154 389 A CA 1.378 53.448 52.037 0.055 0.000 0.679 389 A CB -0.813 18.189 19.000 0.003 0.000 0.795 389 A HN 0.222 nan 8.150 nan 0.000 0.458 390 A N -0.676 122.128 122.820 -0.028 0.000 2.387 390 A HA 0.189 4.509 4.320 0.000 0.000 0.234 390 A C 0.698 178.471 177.584 0.315 0.000 1.253 390 A CA -0.307 51.773 52.037 0.072 0.000 0.894 390 A CB -0.272 18.655 19.000 -0.123 0.000 0.963 390 A HN 0.461 nan 8.150 nan 0.000 0.508 391 N N 0.281 119.185 118.700 0.340 0.000 2.444 391 N HA 0.137 4.877 4.740 0.000 0.000 0.271 391 N C 0.568 176.216 175.510 0.230 0.000 1.069 391 N CA 0.141 53.411 53.050 0.367 0.000 0.965 391 N CB 1.182 39.935 38.487 0.444 0.000 1.092 391 N HN 0.103 nan 8.380 nan 0.000 0.476 392 S N 3.636 119.442 115.700 0.177 0.000 2.353 392 S HA -0.153 4.317 4.470 0.000 0.000 0.222 392 S C 1.757 176.382 174.600 0.041 0.000 1.035 392 S CA 1.037 59.294 58.200 0.095 0.000 1.025 392 S CB -0.126 63.097 63.200 0.037 0.000 0.902 392 S HN 0.664 nan 8.310 nan 0.000 0.440 393 R N 1.055 121.562 120.500 0.013 0.000 2.073 393 R HA -0.085 4.255 4.340 0.000 0.000 0.234 393 R C 2.433 178.768 176.300 0.057 0.000 1.134 393 R CA 1.306 57.414 56.100 0.013 0.000 0.952 393 R CB -0.528 29.776 30.300 0.006 0.000 0.850 393 R HN 0.380 nan 8.270 nan 0.000 0.433 394 A N 1.029 123.914 122.820 0.109 0.000 1.917 394 A HA -0.248 4.072 4.320 0.000 0.000 0.219 394 A C 2.067 179.706 177.584 0.092 0.000 1.182 394 A CA 1.965 54.064 52.037 0.103 0.000 0.633 394 A CB -0.453 18.669 19.000 0.202 0.000 0.819 394 A HN 0.242 nan 8.150 nan 0.000 0.448 395 K N -0.588 119.875 120.400 0.104 0.000 2.097 395 K HA -0.046 4.274 4.320 0.000 0.000 0.205 395 K C 1.934 178.571 176.600 0.062 0.000 1.050 395 K CA 1.967 58.306 56.287 0.087 0.000 0.938 395 K CB -0.679 31.879 32.500 0.097 0.000 0.718 395 K HN 0.463 nan 8.250 nan 0.000 0.442 396 T N 0.946 115.530 114.554 0.051 0.000 2.867 396 T HA -0.038 4.312 4.350 0.000 0.000 0.268 396 T C 1.146 175.864 174.700 0.029 0.000 1.057 396 T CA 1.280 63.400 62.100 0.033 0.000 1.136 396 T CB -0.205 68.674 68.868 0.018 0.000 0.874 396 T HN 0.217 nan 8.240 nan 0.000 0.466 397 N N 0.930 119.652 118.700 0.037 0.000 2.422 397 N HA 0.286 5.026 4.740 0.000 0.000 0.181 397 N C 0.946 176.487 175.510 0.052 0.000 1.080 397 N CA 0.636 53.710 53.050 0.040 0.000 0.893 397 N CB -0.040 38.477 38.487 0.050 0.000 0.973 397 N HN 0.407 nan 8.380 nan 0.000 0.456 398 A N 1.089 123.942 122.820 0.055 0.000 2.739 398 A HA -0.195 4.125 4.320 0.000 0.000 0.296 398 A C -0.325 177.305 177.584 0.078 0.000 1.488 398 A CA 1.003 53.076 52.037 0.061 0.000 0.746 398 A CB -1.935 17.094 19.000 0.048 0.000 1.047 398 A HN 0.306 nan 8.150 nan 0.000 0.477 399 D N -0.168 120.280 120.400 0.080 0.000 2.328 399 D HA 0.463 5.103 4.640 0.000 0.000 0.243 399 D C 0.577 176.904 176.300 0.046 0.000 1.324 399 D CA 0.534 54.590 54.000 0.092 0.000 0.966 399 D CB 0.415 41.289 40.800 0.124 0.000 1.324 399 D HN 0.655 nan 8.370 nan 0.000 0.549 400 T N -0.751 113.841 114.554 0.064 0.000 3.288 400 T HA 0.267 4.617 4.350 0.000 0.000 0.293 400 T C 0.205 174.969 174.700 0.106 0.000 1.008 400 T CA -0.625 61.527 62.100 0.086 0.000 0.929 400 T CB 0.147 69.082 68.868 0.111 0.000 1.152 400 T HN 0.010 nan 8.240 nan 0.000 0.517 401 D N 1.905 122.345 120.400 0.067 0.000 2.368 401 D HA 0.508 5.148 4.640 0.000 0.000 0.240 401 D C 1.263 177.656 176.300 0.155 0.000 1.169 401 D CA 1.500 55.558 54.000 0.095 0.000 0.906 401 D CB 0.850 41.703 40.800 0.088 0.000 1.187 401 D HN 0.633 nan 8.370 nan 0.000 0.435 402 G N -0.159 108.744 108.800 0.171 0.000 2.693 402 G HA2 0.032 3.992 3.960 0.000 0.000 0.226 402 G HA3 0.032 3.992 3.960 0.000 0.000 0.226 402 G C -0.422 174.639 174.900 0.269 0.000 1.354 402 G CA 0.205 45.447 45.100 0.235 0.000 0.873 402 G HN 0.778 nan 8.290 nan 0.000 0.562 403 M N -3.433 116.305 119.600 0.230 0.000 2.833 403 M HA 0.735 5.215 4.480 0.000 0.000 0.270 403 M C -1.130 175.141 176.300 -0.048 0.000 1.209 403 M CA -1.189 54.065 55.300 -0.076 0.000 0.826 403 M CB 1.790 34.321 32.600 -0.116 0.000 1.657 403 M HN 0.967 nan 8.290 nan 0.000 0.492 404 V N 1.648 121.455 119.914 -0.179 0.000 2.398 404 V HA 0.592 4.712 4.120 0.000 0.000 0.286 404 V C -0.680 175.428 176.094 0.023 0.000 1.026 404 V CA -0.413 61.880 62.300 -0.011 0.000 0.868 404 V CB 1.702 33.510 31.823 -0.026 0.000 0.982 404 V HN 0.757 nan 8.190 nan 0.000 0.443 405 K N 5.570 126.025 120.400 0.093 0.000 2.413 405 K HA 0.577 4.897 4.320 0.000 0.000 0.257 405 K C -1.522 175.152 176.600 0.123 0.000 0.946 405 K CA -0.641 55.698 56.287 0.086 0.000 0.823 405 K CB 1.295 33.844 32.500 0.081 0.000 1.109 405 K HN 0.454 nan 8.250 nan 0.000 0.427 406 I N 5.658 126.268 120.570 0.067 0.000 2.441 406 I HA 0.351 4.521 4.170 0.000 0.000 0.295 406 I C -0.378 175.788 176.117 0.082 0.000 0.994 406 I CA -0.929 60.403 61.300 0.053 0.000 1.144 406 I CB 1.558 39.529 38.000 -0.049 0.000 1.314 406 I HN 0.599 nan 8.210 nan 0.000 0.445 407 L N 5.478 126.755 121.223 0.091 0.000 2.316 407 L HA 0.638 4.978 4.340 0.000 0.000 0.280 407 L C 0.391 177.317 176.870 0.093 0.000 1.006 407 L CA -0.393 54.503 54.840 0.094 0.000 0.836 407 L CB 1.774 43.831 42.059 -0.002 0.000 1.221 407 L HN 0.685 nan 8.230 nan 0.000 0.418 408 G N 1.745 110.622 108.800 0.127 0.000 2.454 408 G HA2 0.463 4.423 3.960 0.000 0.000 0.329 408 G HA3 0.463 4.423 3.960 0.000 0.000 0.329 408 G C -1.268 173.713 174.900 0.134 0.000 1.177 408 G CA -0.426 44.735 45.100 0.102 0.000 0.951 408 G HN 0.505 nan 8.290 nan 0.000 0.485 409 Q N -0.028 119.833 119.800 0.102 0.000 2.286 409 Q HA 0.232 4.572 4.340 0.000 0.000 0.257 409 Q C 1.423 177.468 176.000 0.074 0.000 0.941 409 Q CA -0.404 55.460 55.803 0.101 0.000 0.912 409 Q CB 1.235 30.020 28.738 0.078 0.000 1.192 409 Q HN 0.581 nan 8.270 nan 0.000 0.410 410 K N 1.555 121.995 120.400 0.065 0.000 2.057 410 K HA -0.177 4.143 4.320 0.000 0.000 0.207 410 K C 1.696 178.312 176.600 0.026 0.000 1.049 410 K CA 2.170 58.475 56.287 0.031 0.000 0.931 410 K CB -0.017 32.486 32.500 0.005 0.000 0.714 410 K HN 0.682 nan 8.250 nan 0.000 0.440 411 S N -1.368 114.350 115.700 0.030 0.000 2.414 411 S HA -0.086 4.384 4.470 0.000 0.000 0.227 411 S C 1.765 176.382 174.600 0.028 0.000 1.022 411 S CA 1.187 59.402 58.200 0.025 0.000 0.958 411 S CB -0.312 62.904 63.200 0.025 0.000 0.797 411 S HN 0.504 nan 8.310 nan 0.000 0.493 412 T N -3.304 111.271 114.554 0.035 0.000 3.043 412 T HA 0.285 4.635 4.350 0.000 0.000 0.272 412 T C 0.334 175.057 174.700 0.038 0.000 0.990 412 T CA 0.525 62.646 62.100 0.035 0.000 0.897 412 T CB -0.021 68.869 68.868 0.037 0.000 1.111 412 T HN 0.232 nan 8.240 nan 0.000 0.529 413 D N 0.962 121.387 120.400 0.042 0.000 3.059 413 D HA -0.202 4.438 4.640 0.000 0.000 0.213 413 D C 0.226 176.554 176.300 0.047 0.000 1.144 413 D CA 0.878 54.904 54.000 0.044 0.000 0.975 413 D CB -1.254 39.570 40.800 0.039 0.000 1.125 413 D HN 0.733 nan 8.370 nan 0.000 0.412 414 R N -0.131 120.400 120.500 0.051 0.000 2.537 414 R HA 0.334 4.675 4.340 0.000 0.000 0.280 414 R C -0.285 176.052 176.300 0.060 0.000 1.058 414 R CA -0.287 55.847 56.100 0.056 0.000 1.057 414 R CB 0.676 31.010 30.300 0.057 0.000 0.973 414 R HN -0.017 nan 8.270 nan 0.000 0.438 415 V N 7.628 127.579 119.914 0.062 0.000 2.470 415 V HA 0.010 4.130 4.120 0.000 0.000 0.276 415 V C 1.167 177.301 176.094 0.066 0.000 1.040 415 V CA 0.164 62.502 62.300 0.063 0.000 1.008 415 V CB 0.926 32.792 31.823 0.072 0.000 0.990 415 V HN 0.822 nan 8.190 nan 0.000 0.477 416 L N 3.945 125.205 121.223 0.061 0.000 2.470 416 L HA 0.481 4.821 4.340 0.000 0.000 0.219 416 L C 1.070 177.970 176.870 0.051 0.000 1.071 416 L CA 0.664 55.535 54.840 0.052 0.000 0.850 416 L CB 0.199 42.282 42.059 0.039 0.000 1.040 416 L HN 0.780 nan 8.230 nan 0.000 0.475 417 G N -0.190 108.643 108.800 0.055 0.000 2.742 417 G HA2 0.680 4.640 3.960 0.000 0.000 0.296 417 G HA3 0.680 4.640 3.960 0.000 0.000 0.296 417 G C -1.933 172.984 174.900 0.028 0.000 1.436 417 G CA -0.063 45.061 45.100 0.040 0.000 0.928 417 G HN -0.006 nan 8.290 nan 0.000 0.520 418 A N 1.882 124.631 122.820 -0.118 0.000 2.375 418 A HA 0.807 5.127 4.320 0.000 0.000 0.295 418 A C -1.132 176.310 177.584 -0.235 0.000 1.066 418 A CA -0.687 51.351 52.037 0.001 0.000 0.722 418 A CB 1.146 20.277 19.000 0.219 0.000 1.206 418 A HN 0.733 nan 8.150 nan 0.000 0.435 419 H N 2.196 121.371 119.070 0.175 0.000 2.609 419 H HA 0.539 5.095 4.556 0.000 0.000 0.344 419 H C -1.290 174.129 175.328 0.153 0.000 1.040 419 H CA -0.284 55.863 56.048 0.166 0.000 1.216 419 H CB 1.799 31.584 29.762 0.040 0.000 1.529 419 H HN 0.561 nan 8.280 nan 0.000 0.519 420 I N 3.992 124.711 120.570 0.248 0.000 2.447 420 I HA 0.128 4.298 4.170 0.000 0.000 0.287 420 I C -0.828 175.388 176.117 0.165 0.000 1.023 420 I CA -0.676 60.756 61.300 0.219 0.000 1.083 420 I CB 2.237 40.359 38.000 0.203 0.000 1.245 420 I HN 0.184 nan 8.210 nan 0.000 0.434 421 L N 6.805 128.145 121.223 0.194 0.000 2.316 421 L HA 0.990 5.331 4.340 0.000 0.000 0.280 421 L C 0.031 177.024 176.870 0.206 0.000 1.006 421 L CA 0.422 55.331 54.840 0.114 0.000 0.836 421 L CB 0.889 43.007 42.059 0.097 0.000 1.221 421 L HN 0.823 nan 8.230 nan 0.000 0.418 422 G N 4.451 113.245 108.800 -0.011 0.000 2.357 422 G HA2 0.115 4.075 3.960 0.000 0.000 0.289 422 G HA3 0.115 4.075 3.960 0.000 0.000 0.289 422 G C -3.340 171.257 174.900 -0.505 0.000 1.302 422 G CA -0.642 44.294 45.100 -0.273 0.000 0.936 422 G HN 0.480 nan 8.290 nan 0.000 0.513 423 P HA 0.372 nan 4.420 nan 0.000 0.271 423 P C 1.014 178.055 177.300 -0.432 0.000 1.216 423 P CA 1.735 64.508 63.100 -0.545 0.000 0.771 423 P CB 0.955 32.388 31.700 -0.445 0.000 0.864 424 G N 2.814 111.464 108.800 -0.250 0.000 2.162 424 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 424 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 424 G C 1.115 175.939 174.900 -0.126 0.000 0.976 424 G CA 0.564 45.576 45.100 -0.146 0.000 0.655 424 G HN 0.692 nan 8.290 nan 0.000 0.533 425 A N 0.276 123.003 122.820 -0.154 0.000 1.884 425 A HA 0.139 4.459 4.320 0.000 0.000 0.219 425 A C 2.996 180.477 177.584 -0.172 0.000 1.197 425 A CA 2.753 54.722 52.037 -0.113 0.000 0.637 425 A CB -1.291 17.634 19.000 -0.123 0.000 0.827 425 A HN 1.768 nan 8.150 nan 0.000 0.450 426 G N -0.667 107.982 108.800 -0.250 0.000 2.513 426 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 426 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 426 G C 1.404 176.180 174.900 -0.206 0.000 1.160 426 G CA 1.234 46.144 45.100 -0.317 0.000 0.767 426 G HN 0.545 nan 8.290 nan 0.000 0.571 427 E N -0.293 119.823 120.200 -0.140 0.000 2.112 427 E HA 0.032 4.382 4.350 0.000 0.000 0.190 427 E C 2.380 178.899 176.600 -0.135 0.000 0.979 427 E CA 0.312 56.647 56.400 -0.108 0.000 0.814 427 E CB -0.357 29.305 29.700 -0.063 0.000 0.762 427 E HN 0.507 nan 8.360 nan 0.000 0.460 428 M N 0.639 120.153 119.600 -0.143 0.000 2.213 428 M HA -0.109 4.371 4.480 0.000 0.000 0.263 428 M C 2.181 178.291 176.300 -0.315 0.000 1.062 428 M CA 0.850 56.026 55.300 -0.206 0.000 1.105 428 M CB 0.062 32.584 32.600 -0.131 0.000 1.385 428 M HN -0.056 nan 8.290 nan 0.000 0.417 429 V N 1.258 121.029 119.914 -0.238 0.000 2.759 429 V HA -0.238 3.882 4.120 0.000 0.000 0.256 429 V C 1.663 177.626 176.094 -0.217 0.000 1.080 429 V CA 1.658 63.820 62.300 -0.231 0.000 1.101 429 V CB -0.790 30.914 31.823 -0.198 0.000 0.698 429 V HN 0.554 nan 8.190 nan 0.000 0.477 430 N N -0.044 118.536 118.700 -0.200 0.000 2.331 430 N HA -0.154 4.586 4.740 0.000 0.000 0.180 430 N C 1.774 177.200 175.510 -0.139 0.000 1.019 430 N CA 1.339 54.298 53.050 -0.153 0.000 0.881 430 N CB -0.044 38.365 38.487 -0.129 0.000 0.972 430 N HN 0.682 nan 8.380 nan 0.000 0.435 431 E N 1.045 121.120 120.200 -0.209 0.000 2.107 431 E HA -0.022 4.328 4.350 0.000 0.000 0.191 431 E C 1.770 178.285 176.600 -0.142 0.000 0.982 431 E CA 0.569 56.862 56.400 -0.179 0.000 0.809 431 E CB 0.104 29.645 29.700 -0.266 0.000 0.756 431 E HN 0.256 nan 8.360 nan 0.000 0.459 432 A N 1.161 123.819 122.820 -0.270 0.000 1.930 432 A HA -0.043 4.277 4.320 0.000 0.000 0.217 432 A C 2.338 179.942 177.584 0.033 0.000 1.175 432 A CA 1.549 53.574 52.037 -0.020 0.000 0.627 432 A CB -0.552 18.425 19.000 -0.037 0.000 0.815 432 A HN 0.387 nan 8.150 nan 0.000 0.443 433 A N -0.460 122.338 122.820 -0.037 0.000 1.898 433 A HA 0.016 4.336 4.320 0.000 0.000 0.216 433 A C 2.105 179.687 177.584 -0.003 0.000 1.181 433 A CA 1.597 53.620 52.037 -0.022 0.000 0.620 433 A CB -0.606 18.360 19.000 -0.057 0.000 0.819 433 A HN 0.647 nan 8.150 nan 0.000 0.442 434 L N -0.069 121.158 121.223 0.007 0.000 2.042 434 L HA -0.101 4.239 4.340 0.000 0.000 0.210 434 L C 2.672 179.615 176.870 0.122 0.000 1.076 434 L CA 2.156 57.022 54.840 0.042 0.000 0.749 434 L CB -0.784 41.324 42.059 0.082 0.000 0.893 434 L HN 0.362 nan 8.230 nan 0.000 0.432 435 A N -0.630 122.283 122.820 0.155 0.000 1.873 435 A HA -0.242 4.078 4.320 0.000 0.000 0.218 435 A C 2.195 179.878 177.584 0.164 0.000 1.193 435 A CA 2.205 54.365 52.037 0.205 0.000 0.629 435 A CB -1.081 18.054 19.000 0.226 0.000 0.826 435 A HN 0.423 nan 8.150 nan 0.000 0.447 436 L N -0.025 121.261 121.223 0.104 0.000 2.083 436 L HA -0.147 4.193 4.340 0.000 0.000 0.209 436 L C 2.383 179.267 176.870 0.023 0.000 1.083 436 L CA 1.785 56.666 54.840 0.069 0.000 0.752 436 L CB -0.710 41.380 42.059 0.053 0.000 0.899 436 L HN 0.388 nan 8.230 nan 0.000 0.433 437 E N -1.451 118.720 120.200 -0.049 0.000 2.204 437 E HA -0.206 4.144 4.350 0.000 0.000 0.195 437 E C 1.627 178.076 176.600 -0.252 0.000 0.990 437 E CA 1.122 57.412 56.400 -0.184 0.000 0.821 437 E CB -0.101 29.404 29.700 -0.326 0.000 0.750 437 E HN 0.540 nan 8.360 nan 0.000 0.477 438 Y N -0.382 119.933 120.300 0.025 0.000 2.457 438 Y HA 0.247 4.797 4.550 0.000 0.000 0.263 438 Y C 1.481 177.395 175.900 0.023 0.000 1.164 438 Y CA 0.326 58.438 58.100 0.020 0.000 1.274 438 Y CB 0.597 39.069 38.460 0.021 0.000 1.097 438 Y HN 0.061 nan 8.280 nan 0.000 0.523 439 G N 0.822 109.710 108.800 0.146 0.000 2.249 439 G HA2 -0.203 3.757 3.960 0.000 0.000 0.273 439 G HA3 -0.203 3.757 3.960 0.000 0.000 0.273 439 G C 0.379 175.348 174.900 0.116 0.000 1.036 439 G CA 0.082 45.246 45.100 0.107 0.000 0.824 439 G HN 0.625 nan 8.290 nan 0.000 0.504 440 A N -0.069 122.837 122.820 0.144 0.000 2.445 440 A HA 0.715 5.035 4.320 0.000 0.000 0.242 440 A C 1.120 178.754 177.584 0.084 0.000 1.075 440 A CA 0.863 52.971 52.037 0.118 0.000 0.777 440 A CB 0.376 19.465 19.000 0.148 0.000 1.013 440 A HN 2.038 nan 8.150 nan 0.000 0.493 441 S N 0.501 116.237 115.700 0.060 0.000 2.669 441 S HA 0.233 4.703 4.470 0.000 0.000 0.270 441 S C 1.059 175.678 174.600 0.031 0.000 1.225 441 S CA -0.115 58.112 58.200 0.045 0.000 0.991 441 S CB 0.688 63.910 63.200 0.035 0.000 0.987 441 S HN 0.696 nan 8.310 nan 0.000 0.552 442 C N 0.426 119.736 119.300 0.016 0.000 2.446 442 C HA 0.022 4.482 4.460 0.000 0.000 0.277 442 C C 2.722 177.702 174.990 -0.017 0.000 1.275 442 C CA 0.952 59.958 59.018 -0.019 0.000 1.727 442 C CB -1.543 26.191 27.740 -0.011 0.000 2.010 442 C HN 1.086 nan 8.230 nan 0.000 0.486 443 E N 1.048 121.252 120.200 0.007 0.000 2.110 443 E HA -0.225 4.125 4.350 0.000 0.000 0.193 443 E C 1.417 178.019 176.600 0.004 0.000 0.988 443 E CA 1.370 57.773 56.400 0.005 0.000 0.804 443 E CB -0.116 29.594 29.700 0.016 0.000 0.745 443 E HN 0.543 nan 8.360 nan 0.000 0.458 444 D N 0.785 121.194 120.400 0.014 0.000 2.116 444 D HA -0.202 4.438 4.640 0.000 0.000 0.193 444 D C 1.997 178.321 176.300 0.040 0.000 0.998 444 D CA 1.119 55.131 54.000 0.020 0.000 0.836 444 D CB -0.201 40.616 40.800 0.028 0.000 0.951 444 D HN 0.288 nan 8.370 nan 0.000 0.449 445 I N 1.279 121.878 120.570 0.049 0.000 2.179 445 I HA -0.181 3.989 4.170 0.000 0.000 0.242 445 I C 2.584 178.745 176.117 0.074 0.000 1.088 445 I CA 0.736 62.094 61.300 0.095 0.000 1.357 445 I CB -1.626 36.381 38.000 0.012 0.000 1.051 445 I HN -0.117 nan 8.210 nan 0.000 0.409 446 A N 1.083 123.892 122.820 -0.019 0.000 1.948 446 A HA -0.208 4.112 4.320 0.000 0.000 0.220 446 A C 2.407 179.988 177.584 -0.005 0.000 1.177 446 A CA 1.609 53.618 52.037 -0.047 0.000 0.636 446 A CB -0.623 18.340 19.000 -0.063 0.000 0.815 446 A HN 0.420 nan 8.150 nan 0.000 0.449 447 R N -0.963 119.543 120.500 0.010 0.000 2.310 447 R HA 0.169 4.509 4.340 0.000 0.000 0.202 447 R C -0.367 175.953 176.300 0.034 0.000 0.933 447 R CA -0.109 55.995 56.100 0.008 0.000 1.054 447 R CB 0.089 30.382 30.300 -0.011 0.000 0.985 447 R HN 0.304 nan 8.270 nan 0.000 0.489 448 V N 1.503 121.464 119.914 0.078 0.000 2.488 448 V HA -0.019 4.101 4.120 0.000 0.000 0.277 448 V C 0.550 176.696 176.094 0.087 0.000 1.046 448 V CA -0.798 61.528 62.300 0.043 0.000 0.986 448 V CB 1.175 33.000 31.823 0.004 0.000 0.989 448 V HN 0.317 nan 8.190 nan 0.000 0.475 449 C N 7.436 126.747 119.300 0.018 0.000 2.662 449 C HA 0.233 4.693 4.460 0.000 0.000 0.402 449 C C 0.526 175.524 174.990 0.012 0.000 1.397 449 C CA -0.218 58.827 59.018 0.044 0.000 1.575 449 C CB -1.742 26.003 27.740 0.009 0.000 2.406 449 C HN 0.890 nan 8.230 nan 0.000 0.609 450 H N 3.188 122.273 119.070 0.025 0.000 2.483 450 H HA 0.563 5.119 4.556 0.000 0.000 0.338 450 H C 0.523 175.882 175.328 0.052 0.000 1.152 450 H CA 0.511 56.584 56.048 0.041 0.000 1.264 450 H CB 1.225 31.017 29.762 0.051 0.000 1.510 450 H HN 0.882 nan 8.280 nan 0.000 0.530 451 A N 1.568 124.481 122.820 0.154 0.000 2.425 451 A HA 0.226 4.546 4.320 0.000 0.000 0.249 451 A C -0.582 177.096 177.584 0.157 0.000 1.084 451 A CA 0.031 52.141 52.037 0.121 0.000 0.781 451 A CB -0.277 18.765 19.000 0.071 0.000 1.019 451 A HN 0.866 nan 8.150 nan 0.000 0.490 452 H N 2.476 121.579 119.070 0.055 0.000 2.505 452 H HA 0.628 5.184 4.556 0.000 0.000 0.338 452 H C -2.400 172.954 175.328 0.044 0.000 1.057 452 H CA -1.457 54.621 56.048 0.050 0.000 1.202 452 H CB 1.328 31.114 29.762 0.040 0.000 1.466 452 H HN 0.564 nan 8.280 nan 0.000 0.499 453 P HA 0.289 nan 4.420 nan 0.000 0.300 453 P C -1.331 175.877 177.300 -0.154 0.000 1.326 453 P CA -0.641 62.142 63.100 -0.529 0.000 0.844 453 P CB 1.800 33.134 31.700 -0.610 0.000 0.992 454 T N -1.088 113.432 114.554 -0.057 0.000 2.903 454 T HA 0.361 4.711 4.350 0.000 0.000 0.299 454 T C 1.131 175.878 174.700 0.078 0.000 1.093 454 T CA -0.906 61.210 62.100 0.027 0.000 1.002 454 T CB 0.980 69.890 68.868 0.070 0.000 1.127 454 T HN 0.121 nan 8.240 nan 0.000 0.488 455 L N 1.547 122.835 121.223 0.107 0.000 2.191 455 L HA -0.059 4.281 4.340 0.000 0.000 0.212 455 L C 2.976 179.990 176.870 0.239 0.000 1.103 455 L CA 1.494 56.461 54.840 0.211 0.000 0.769 455 L CB -0.578 41.566 42.059 0.142 0.000 0.908 455 L HN 0.957 nan 8.230 nan 0.000 0.438 456 S N -0.731 115.067 115.700 0.163 0.000 2.442 456 S HA -0.188 4.282 4.470 0.000 0.000 0.236 456 S C 1.605 176.233 174.600 0.047 0.000 1.007 456 S CA 0.930 59.235 58.200 0.174 0.000 0.965 456 S CB -0.301 63.060 63.200 0.267 0.000 0.773 456 S HN 0.508 nan 8.310 nan 0.000 0.504 457 E N 1.443 121.644 120.200 0.003 0.000 2.204 457 E HA -0.037 4.313 4.350 0.000 0.000 0.195 457 E C 2.328 178.732 176.600 -0.327 0.000 0.990 457 E CA 0.887 57.193 56.400 -0.157 0.000 0.821 457 E CB -0.387 29.288 29.700 -0.042 0.000 0.750 457 E HN 0.774 nan 8.360 nan 0.000 0.477 458 A N 0.898 123.600 122.820 -0.196 0.000 1.933 458 A HA -0.180 4.140 4.320 0.000 0.000 0.218 458 A C 1.916 179.330 177.584 -0.285 0.000 1.175 458 A CA 0.947 52.776 52.037 -0.348 0.000 0.628 458 A CB -0.571 18.260 19.000 -0.282 0.000 0.814 458 A HN 0.331 nan 8.150 nan 0.000 0.444 459 F N 0.541 120.342 119.950 -0.248 0.000 2.146 459 F HA -0.081 4.446 4.527 0.000 0.000 0.298 459 F C 2.337 177.985 175.800 -0.253 0.000 1.096 459 F CA 1.786 59.680 58.000 -0.177 0.000 1.275 459 F CB -0.256 38.700 39.000 -0.074 0.000 1.008 459 F HN 0.214 nan 8.300 nan 0.000 0.480 460 R N 0.392 120.648 120.500 -0.407 0.000 2.096 460 R HA -0.147 4.193 4.340 0.000 0.000 0.235 460 R C 2.071 178.116 176.300 -0.425 0.000 1.127 460 R CA 1.807 57.586 56.100 -0.536 0.000 0.968 460 R CB -0.374 29.464 30.300 -0.770 0.000 0.861 460 R HN 0.324 nan 8.270 nan 0.000 0.440 461 E N 0.096 119.996 120.200 -0.501 0.000 2.107 461 E HA -0.119 4.231 4.350 0.000 0.000 0.191 461 E C 1.917 178.369 176.600 -0.247 0.000 0.982 461 E CA 1.016 57.126 56.400 -0.483 0.000 0.809 461 E CB -0.052 28.970 29.700 -1.131 0.000 0.756 461 E HN 0.462 nan 8.360 nan 0.000 0.459 462 A N 2.044 124.720 122.820 -0.239 0.000 1.902 462 A HA -0.191 4.129 4.320 0.000 0.000 0.217 462 A C 1.975 179.471 177.584 -0.147 0.000 1.181 462 A CA 1.271 53.252 52.037 -0.093 0.000 0.623 462 A CB -0.466 18.471 19.000 -0.104 0.000 0.818 462 A HN 0.154 nan 8.150 nan 0.000 0.443 463 N N -0.350 118.172 118.700 -0.296 0.000 2.120 463 N HA -0.140 4.600 4.740 0.000 0.000 0.188 463 N C 1.698 177.141 175.510 -0.113 0.000 1.024 463 N CA 1.586 54.486 53.050 -0.249 0.000 0.852 463 N CB -0.323 37.939 38.487 -0.374 0.000 1.003 463 N HN 0.425 nan 8.380 nan 0.000 0.424 464 L N 1.453 122.612 121.223 -0.107 0.000 2.046 464 L HA -0.030 4.310 4.340 0.000 0.000 0.208 464 L C 2.176 179.090 176.870 0.074 0.000 1.077 464 L CA 1.588 56.413 54.840 -0.025 0.000 0.747 464 L CB -0.882 41.143 42.059 -0.057 0.000 0.896 464 L HN 0.062 nan 8.230 nan 0.000 0.432 465 A N -0.586 122.275 122.820 0.069 0.000 1.972 465 A HA -0.036 4.284 4.320 0.000 0.000 0.219 465 A C 2.418 180.052 177.584 0.082 0.000 1.169 465 A CA 1.647 53.753 52.037 0.115 0.000 0.635 465 A CB -1.027 18.055 19.000 0.136 0.000 0.810 465 A HN 0.583 nan 8.150 nan 0.000 0.446 466 A N -1.062 121.786 122.820 0.047 0.000 1.897 466 A HA -0.011 4.309 4.320 0.000 0.000 0.215 466 A C 2.456 180.070 177.584 0.051 0.000 1.181 466 A CA 1.959 54.022 52.037 0.042 0.000 0.620 466 A CB -0.802 18.213 19.000 0.024 0.000 0.821 466 A HN 0.520 nan 8.150 nan 0.000 0.443 467 S N -1.686 114.052 115.700 0.062 0.000 2.335 467 S HA -0.082 4.388 4.470 0.000 0.000 0.217 467 S C 1.676 176.363 174.600 0.145 0.000 1.032 467 S CA 1.567 59.818 58.200 0.086 0.000 0.985 467 S CB -0.392 62.852 63.200 0.074 0.000 0.896 467 S HN 0.567 nan 8.310 nan 0.000 0.445 468 F N 0.741 120.686 119.950 -0.007 0.000 2.619 468 F HA 0.355 4.882 4.527 0.000 0.000 0.293 468 F C 1.583 177.384 175.800 0.001 0.000 1.119 468 F CA 1.161 59.158 58.000 -0.004 0.000 1.445 468 F CB 0.264 39.261 39.000 -0.005 0.000 1.119 468 F HN 0.430 nan 8.300 nan 0.000 0.573 469 G N 0.759 109.575 108.800 0.027 0.000 2.313 469 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 469 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 469 G C 0.341 175.250 174.900 0.015 0.000 1.023 469 G CA 0.009 45.072 45.100 -0.062 0.000 0.626 469 G HN 0.357 nan 8.290 nan 0.000 0.503 470 K N 0.729 121.209 120.400 0.133 0.000 2.378 470 K HA 0.657 4.977 4.320 0.000 0.000 0.252 470 K C -0.365 176.400 176.600 0.275 0.000 0.931 470 K CA -0.308 56.102 56.287 0.204 0.000 0.794 470 K CB 2.244 34.868 32.500 0.207 0.000 1.181 470 K HN 0.147 nan 8.250 nan 0.000 0.425 471 S N 1.333 117.172 115.700 0.231 0.000 2.669 471 S HA 0.272 4.742 4.470 0.000 0.000 0.270 471 S C 0.965 175.684 174.600 0.199 0.000 1.225 471 S CA -0.431 57.909 58.200 0.234 0.000 0.991 471 S CB 0.600 64.053 63.200 0.421 0.000 0.987 471 S HN 0.533 nan 8.310 nan 0.000 0.552 472 I N 2.049 122.709 120.570 0.150 0.000 2.628 472 I HA 0.155 4.325 4.170 0.000 0.000 0.255 472 I C 1.602 177.819 176.117 0.166 0.000 1.119 472 I CA 0.949 62.316 61.300 0.111 0.000 1.448 472 I CB -0.190 37.831 38.000 0.035 0.000 1.133 472 I HN 0.584 nan 8.210 nan 0.000 0.438 473 N N -0.515 118.355 118.700 0.283 0.000 2.322 473 N HA 0.089 4.829 4.740 0.000 0.000 0.194 473 N C -0.262 175.496 175.510 0.413 0.000 1.126 473 N CA 0.241 53.502 53.050 0.351 0.000 0.845 473 N CB 0.831 39.572 38.487 0.424 0.000 0.976 473 N HN 0.169 nan 8.380 nan 0.000 0.475 474 F N 0.000 120.067 119.950 0.195 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 58.007 58.000 0.012 0.000 1.383 474 F CB 0.000 38.844 39.000 -0.260 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574