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 3l21_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVXDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLRM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLXNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.803 175.800 0.005 0.000 0.967 6 F CA 0.000 58.004 58.000 0.006 0.000 1.383 6 F CB 0.000 39.008 39.000 0.013 0.000 1.145 7 D N 5.407 125.496 120.400 -0.518 0.000 2.456 7 D HA 0.321 4.961 4.640 0.000 0.000 0.219 7 D C 0.936 176.941 176.300 -0.491 0.000 1.126 7 D CA 0.108 53.895 54.000 -0.356 0.000 0.890 7 D CB 1.392 42.037 40.800 -0.258 0.000 1.025 7 D HN 0.331 nan 8.370 nan 0.000 0.511 8 V N 3.713 123.510 119.914 -0.195 0.000 2.407 8 V HA -0.240 3.880 4.120 0.000 0.000 0.248 8 V C 2.428 178.518 176.094 -0.006 0.000 1.055 8 V CA 2.106 64.409 62.300 0.007 0.000 1.049 8 V CB -0.644 31.329 31.823 0.249 0.000 0.662 8 V HN 0.636 nan 8.190 nan 0.000 0.455 9 A N -0.115 122.681 122.820 -0.040 0.000 1.930 9 A HA -0.040 4.280 4.320 0.000 0.000 0.217 9 A C 2.380 179.927 177.584 -0.062 0.000 1.175 9 A CA 1.942 53.963 52.037 -0.027 0.000 0.627 9 A CB -0.626 18.342 19.000 -0.053 0.000 0.815 9 A HN 0.561 nan 8.150 nan 0.000 0.443 10 A N -1.127 121.618 122.820 -0.125 0.000 1.930 10 A HA -0.019 4.301 4.320 0.000 0.000 0.215 10 A C 2.214 179.697 177.584 -0.169 0.000 1.176 10 A CA 1.073 53.025 52.037 -0.142 0.000 0.632 10 A CB -0.260 18.642 19.000 -0.164 0.000 0.819 10 A HN 0.330 nan 8.150 nan 0.000 0.445 11 R N -0.972 119.389 120.500 -0.232 0.000 2.173 11 R HA 0.271 4.611 4.340 0.000 0.000 0.208 11 R C 1.422 177.678 176.300 -0.072 0.000 1.035 11 R CA 0.770 56.730 56.100 -0.232 0.000 1.004 11 R CB -0.224 29.763 30.300 -0.521 0.000 0.917 11 R HN 0.554 nan 8.270 nan 0.000 0.462 12 L N -1.835 119.379 121.223 -0.014 0.000 2.766 12 L HA 0.316 4.656 4.340 0.000 0.000 0.241 12 L C 0.753 177.624 176.870 0.003 0.000 1.080 12 L CA 0.320 55.172 54.840 0.021 0.000 0.909 12 L CB 0.573 42.670 42.059 0.064 0.000 1.277 12 L HN 0.250 nan 8.230 nan 0.000 0.510 13 G N 0.541 109.366 108.800 0.042 0.000 2.525 13 G HA2 -0.146 3.814 3.960 0.000 0.000 0.685 13 G HA3 -0.146 3.814 3.960 0.000 0.000 0.685 13 G C 0.193 175.175 174.900 0.136 0.000 1.290 13 G CA -0.014 45.108 45.100 0.037 0.000 0.915 13 G HN 0.090 nan 8.290 nan 0.000 0.548 14 T N -3.204 111.385 114.554 0.058 0.000 3.057 14 T HA 0.523 4.873 4.350 0.000 0.000 0.254 14 T C 0.510 175.172 174.700 -0.064 0.000 0.965 14 T CA 1.132 63.230 62.100 -0.004 0.000 0.978 14 T CB 0.306 69.109 68.868 -0.107 0.000 1.169 14 T HN 1.581 nan 8.240 nan 0.000 0.489 15 L N 2.249 123.439 121.223 -0.055 0.000 2.316 15 L HA 0.772 5.112 4.340 0.000 0.000 0.280 15 L C -1.769 175.094 176.870 -0.010 0.000 1.006 15 L CA -1.198 53.618 54.840 -0.040 0.000 0.836 15 L CB 0.969 43.003 42.059 -0.041 0.000 1.221 15 L HN 0.217 nan 8.230 nan 0.000 0.418 16 L N 3.610 124.837 121.223 0.006 0.000 2.354 16 L HA 0.713 5.053 4.340 0.000 0.000 0.269 16 L C 0.125 176.959 176.870 -0.059 0.000 1.005 16 L CA -0.273 54.537 54.840 -0.049 0.000 0.819 16 L CB 2.414 44.408 42.059 -0.108 0.000 1.311 16 L HN 0.476 nan 8.230 nan 0.000 0.423 17 T N 0.942 115.428 114.554 -0.114 0.000 2.824 17 T HA 0.579 4.929 4.350 0.000 0.000 0.280 17 T C 0.116 174.722 174.700 -0.157 0.000 0.995 17 T CA -0.569 61.420 62.100 -0.184 0.000 1.009 17 T CB 1.554 70.210 68.868 -0.354 0.000 0.955 17 T HN 0.667 nan 8.240 nan 0.000 0.452 18 A N 4.718 127.466 122.820 -0.120 0.000 2.797 18 A HA 0.327 4.647 4.320 0.000 0.000 0.296 18 A C 0.499 178.093 177.584 0.017 0.000 1.580 18 A CA -0.281 51.719 52.037 -0.062 0.000 1.277 18 A CB -0.716 18.261 19.000 -0.039 0.000 1.101 18 A HN 0.905 nan 8.150 nan 0.000 0.562 19 M N 3.646 123.237 119.600 -0.015 0.000 2.239 19 M HA 0.247 4.727 4.480 0.000 0.000 0.348 19 M C 0.510 176.910 176.300 0.166 0.000 1.239 19 M CA -0.180 55.171 55.300 0.084 0.000 1.114 19 M CB 0.634 33.239 32.600 0.008 0.000 1.641 19 M HN 0.625 nan 8.290 nan 0.000 0.453 20 V N 2.626 122.718 119.914 0.296 0.000 3.139 20 V HA 0.198 4.318 4.120 0.000 0.000 0.307 20 V C 0.061 176.096 176.094 -0.098 0.000 1.095 20 V CA -0.296 61.996 62.300 -0.014 0.000 1.160 20 V CB 0.539 32.243 31.823 -0.198 0.000 1.003 20 V HN 0.854 nan 8.190 nan 0.000 0.489 21 T N 5.694 120.101 114.554 -0.245 0.000 2.781 21 T HA 0.439 4.789 4.350 0.000 0.000 0.305 21 T C -2.506 171.745 174.700 -0.749 0.000 1.001 21 T CA -0.762 61.100 62.100 -0.396 0.000 0.950 21 T CB 1.015 69.673 68.868 -0.349 0.000 0.955 21 T HN 0.720 nan 8.240 nan 0.000 0.471 22 P HA 0.301 nan 4.420 nan 0.000 0.271 22 P C -0.840 176.154 177.300 -0.510 0.000 1.216 22 P CA -0.159 62.688 63.100 -0.421 0.000 0.771 22 P CB 0.348 31.940 31.700 -0.179 0.000 0.864 23 F N 0.192 120.136 119.950 -0.010 0.000 2.508 23 F HA 0.365 4.892 4.527 0.000 0.000 0.325 23 F C 1.306 177.100 175.800 -0.010 0.000 1.090 23 F CA -0.770 57.224 58.000 -0.010 0.000 0.945 23 F CB 1.503 40.496 39.000 -0.012 0.000 1.156 23 F HN 0.242 nan 8.300 nan 0.000 0.463 24 S N 1.079 116.904 115.700 0.209 0.000 2.633 24 S HA 0.266 4.736 4.470 0.000 0.000 0.257 24 S C 1.429 176.084 174.600 0.091 0.000 1.265 24 S CA -0.183 58.081 58.200 0.107 0.000 0.980 24 S CB 0.802 64.045 63.200 0.072 0.000 1.017 24 S HN 0.875 nan 8.310 nan 0.000 0.577 25 G N 0.789 109.619 108.800 0.050 0.000 2.450 25 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 25 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 25 G C 1.067 175.978 174.900 0.019 0.000 1.130 25 G CA 1.048 46.168 45.100 0.033 0.000 0.760 25 G HN 0.952 nan 8.290 nan 0.000 0.557 26 D N -0.346 120.062 120.400 0.012 0.000 2.340 26 D HA 0.166 4.806 4.640 0.000 0.000 0.220 26 D C 1.696 177.971 176.300 -0.040 0.000 1.039 26 D CA 1.037 55.030 54.000 -0.012 0.000 0.866 26 D CB -0.262 40.531 40.800 -0.013 0.000 0.913 26 D HN 0.529 nan 8.370 nan 0.000 0.523 27 G N 0.131 108.913 108.800 -0.029 0.000 2.194 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 27 G C 0.347 175.105 174.900 -0.235 0.000 0.987 27 G CA 0.211 45.226 45.100 -0.142 0.000 0.635 27 G HN 0.438 nan 8.290 nan 0.000 0.520 28 S N 0.305 115.971 115.700 -0.056 0.000 2.593 28 S HA 0.563 5.033 4.470 0.000 0.000 0.269 28 S C 0.415 175.132 174.600 0.195 0.000 1.334 28 S CA -0.302 57.897 58.200 -0.001 0.000 1.015 28 S CB 1.716 64.923 63.200 0.012 0.000 0.912 28 S HN 1.084 nan 8.310 nan 0.000 0.541 29 L N 2.104 123.463 121.223 0.228 0.000 2.490 29 L HA 0.197 4.537 4.340 0.000 0.000 0.274 29 L C -0.117 176.852 176.870 0.166 0.000 1.201 29 L CA 0.576 55.600 54.840 0.307 0.000 0.869 29 L CB 0.138 42.316 42.059 0.199 0.000 1.123 29 L HN 0.591 nan 8.230 nan 0.000 0.484 30 D N 2.407 122.875 120.400 0.114 0.000 2.432 30 D HA 0.166 4.806 4.640 0.000 0.000 0.265 30 D C 0.990 177.299 176.300 0.014 0.000 1.160 30 D CA 0.293 54.325 54.000 0.054 0.000 0.911 30 D CB 0.846 41.675 40.800 0.048 0.000 1.052 30 D HN 0.753 nan 8.370 nan 0.000 0.508 31 T N -0.190 114.376 114.554 0.020 0.000 2.867 31 T HA -0.039 4.311 4.350 0.000 0.000 0.268 31 T C 1.883 176.584 174.700 0.002 0.000 1.057 31 T CA 0.860 62.964 62.100 0.008 0.000 1.136 31 T CB 0.003 68.879 68.868 0.013 0.000 0.874 31 T HN 0.215 nan 8.240 nan 0.000 0.466 32 A N 1.773 124.597 122.820 0.006 0.000 1.898 32 A HA -0.011 4.309 4.320 0.000 0.000 0.216 32 A C 2.602 180.185 177.584 -0.002 0.000 1.181 32 A CA 1.917 53.956 52.037 0.003 0.000 0.620 32 A CB -1.369 17.635 19.000 0.006 0.000 0.819 32 A HN 0.525 nan 8.150 nan 0.000 0.442 33 T N 0.301 114.851 114.554 -0.006 0.000 2.821 33 T HA 0.041 4.391 4.350 0.000 0.000 0.267 33 T C 2.232 176.919 174.700 -0.020 0.000 1.046 33 T CA 1.310 63.401 62.100 -0.015 0.000 1.139 33 T CB -0.441 68.413 68.868 -0.023 0.000 0.871 33 T HN 0.588 nan 8.240 nan 0.000 0.454 34 A N 1.800 124.604 122.820 -0.027 0.000 1.892 34 A HA -0.032 4.288 4.320 0.000 0.000 0.218 34 A C 2.664 180.243 177.584 -0.008 0.000 1.188 34 A CA 2.150 54.171 52.037 -0.027 0.000 0.631 34 A CB -1.264 17.716 19.000 -0.032 0.000 0.822 34 A HN 0.525 nan 8.150 nan 0.000 0.447 35 A N -0.663 122.155 122.820 -0.004 0.000 1.877 35 A HA -0.184 4.136 4.320 0.000 0.000 0.216 35 A C 2.280 179.872 177.584 0.014 0.000 1.186 35 A CA 1.657 53.697 52.037 0.004 0.000 0.620 35 A CB -0.491 18.511 19.000 0.003 0.000 0.822 35 A HN 0.562 nan 8.150 nan 0.000 0.443 36 R N -1.291 119.217 120.500 0.013 0.000 2.073 36 R HA -0.109 4.231 4.340 0.000 0.000 0.234 36 R C 2.188 178.517 176.300 0.049 0.000 1.134 36 R CA 1.478 57.593 56.100 0.024 0.000 0.952 36 R CB -0.607 29.698 30.300 0.009 0.000 0.850 36 R HN 0.502 nan 8.270 nan 0.000 0.433 37 L N 0.899 122.144 121.223 0.035 0.000 2.012 37 L HA -0.152 4.188 4.340 0.000 0.000 0.210 37 L C 2.273 179.198 176.870 0.092 0.000 1.073 37 L CA 2.100 56.981 54.840 0.069 0.000 0.748 37 L CB -0.722 41.364 42.059 0.044 0.000 0.891 37 L HN 0.151 nan 8.230 nan 0.000 0.431 38 A N -0.283 122.564 122.820 0.045 0.000 1.873 38 A HA -0.286 4.034 4.320 0.000 0.000 0.218 38 A C 2.177 179.779 177.584 0.029 0.000 1.193 38 A CA 2.134 54.186 52.037 0.024 0.000 0.629 38 A CB -1.001 18.003 19.000 0.006 0.000 0.826 38 A HN 0.660 nan 8.150 nan 0.000 0.447 39 N N -1.088 117.636 118.700 0.039 0.000 2.094 39 N HA -0.223 4.517 4.740 0.000 0.000 0.191 39 N C 1.699 177.240 175.510 0.051 0.000 1.023 39 N CA 1.954 55.026 53.050 0.037 0.000 0.857 39 N CB -0.561 37.949 38.487 0.039 0.000 1.013 39 N HN 0.863 nan 8.380 nan 0.000 0.426 40 H N 0.786 119.854 119.070 -0.003 0.000 2.357 40 H HA 0.072 4.628 4.556 0.000 0.000 0.301 40 H C 2.223 177.548 175.328 -0.004 0.000 1.082 40 H CA 1.258 57.306 56.048 0.000 0.000 1.342 40 H CB -0.281 29.485 29.762 0.006 0.000 1.389 40 H HN 0.078 nan 8.280 nan 0.000 0.511 41 L N -0.369 120.831 121.223 -0.040 0.000 2.017 41 L HA -0.152 4.188 4.340 0.000 0.000 0.208 41 L C 2.569 179.361 176.870 -0.130 0.000 1.073 41 L CA 1.091 55.861 54.840 -0.117 0.000 0.745 41 L CB -0.420 41.610 42.059 -0.049 0.000 0.894 41 L HN 0.222 nan 8.230 nan 0.000 0.432 42 V N -0.279 119.588 119.914 -0.078 0.000 2.295 42 V HA -0.281 3.839 4.120 0.000 0.000 0.246 42 V C 2.099 178.145 176.094 -0.079 0.000 1.049 42 V CA 1.872 64.134 62.300 -0.064 0.000 1.024 42 V CB -0.599 31.203 31.823 -0.035 0.000 0.648 42 V HN 0.433 nan 8.190 nan 0.000 0.447 43 D N -0.266 120.080 120.400 -0.090 0.000 2.182 43 D HA -0.166 4.474 4.640 0.000 0.000 0.201 43 D C 2.235 178.462 176.300 -0.122 0.000 0.986 43 D CA 0.990 54.936 54.000 -0.089 0.000 0.847 43 D CB -0.228 40.532 40.800 -0.067 0.000 0.942 43 D HN 0.399 nan 8.370 nan 0.000 0.467 44 Q N -0.842 118.837 119.800 -0.201 0.000 2.435 44 Q HA 0.137 4.477 4.340 0.000 0.000 0.207 44 Q C 1.532 177.474 176.000 -0.098 0.000 0.956 44 Q CA 0.969 56.663 55.803 -0.181 0.000 0.917 44 Q CB 0.680 29.242 28.738 -0.293 0.000 0.997 44 Q HN 0.435 nan 8.270 nan 0.000 0.497 45 G N -0.956 107.795 108.800 -0.083 0.000 2.370 45 G HA2 -0.172 3.788 3.960 0.000 0.000 0.174 45 G HA3 -0.172 3.788 3.960 0.000 0.000 0.174 45 G C 0.068 174.940 174.900 -0.046 0.000 1.002 45 G CA -0.311 44.759 45.100 -0.051 0.000 0.730 45 G HN 0.258 nan 8.290 nan 0.000 0.497 46 C N 2.713 121.979 119.300 -0.057 0.000 2.632 46 C HA 0.482 4.942 4.460 0.000 0.000 0.415 46 C C 1.299 176.263 174.990 -0.043 0.000 1.332 46 C CA 0.665 59.654 59.018 -0.049 0.000 1.874 46 C CB 0.759 28.462 27.740 -0.063 0.000 2.596 46 C HN 0.593 nan 8.230 nan 0.000 0.590 47 D N 0.754 121.131 120.400 -0.038 0.000 2.395 47 D HA 0.289 4.929 4.640 0.000 0.000 0.213 47 D C 0.479 176.762 176.300 -0.029 0.000 1.110 47 D CA 0.066 54.045 54.000 -0.034 0.000 0.835 47 D CB 0.248 41.026 40.800 -0.037 0.000 0.965 47 D HN 0.685 nan 8.370 nan 0.000 0.505 48 G N -0.437 108.343 108.800 -0.034 0.000 2.692 48 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 48 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 48 G C -1.912 172.957 174.900 -0.052 0.000 1.423 48 G CA -0.919 44.160 45.100 -0.034 0.000 0.843 48 G HN 0.099 nan 8.290 nan 0.000 0.486 49 L N 0.285 121.477 121.223 -0.052 0.000 2.455 49 L HA 0.531 4.871 4.340 0.000 0.000 0.264 49 L C -0.580 176.242 176.870 -0.080 0.000 0.968 49 L CA -1.141 53.657 54.840 -0.071 0.000 0.827 49 L CB 2.503 44.530 42.059 -0.054 0.000 1.317 49 L HN 0.305 nan 8.230 nan 0.000 0.407 50 V N 3.341 123.194 119.914 -0.101 0.000 2.407 50 V HA 0.355 4.475 4.120 0.000 0.000 0.278 50 V C 0.088 176.143 176.094 -0.066 0.000 1.037 50 V CA -0.616 61.625 62.300 -0.099 0.000 0.900 50 V CB 1.790 33.528 31.823 -0.142 0.000 0.983 50 V HN 0.498 nan 8.190 nan 0.000 0.459 51 V N 2.215 122.098 119.914 -0.051 0.000 2.612 51 V HA 0.664 4.784 4.120 0.000 0.000 0.301 51 V C 0.500 176.583 176.094 -0.018 0.000 1.046 51 V CA -0.449 61.832 62.300 -0.032 0.000 0.946 51 V CB 1.318 33.122 31.823 -0.032 0.000 1.003 51 V HN 0.972 nan 8.190 nan 0.000 0.459 52 S N 1.764 117.461 115.700 -0.004 0.000 3.614 52 S HA -0.134 4.336 4.470 0.000 0.000 0.360 52 S C 0.826 175.443 174.600 0.029 0.000 1.023 52 S CA 0.710 58.920 58.200 0.017 0.000 1.114 52 S CB -1.766 61.449 63.200 0.025 0.000 0.907 52 S HN 1.856 nan 8.310 nan 0.000 0.470 53 G N 1.113 109.925 108.800 0.021 0.000 2.516 53 G HA2 0.414 4.374 3.960 0.000 0.000 0.276 53 G HA3 0.414 4.374 3.960 0.000 0.000 0.276 53 G C 0.987 175.934 174.900 0.078 0.000 1.390 53 G CA 0.237 45.368 45.100 0.052 0.000 1.050 53 G HN 0.402 nan 8.290 nan 0.000 0.519 54 T N 0.130 114.762 114.554 0.131 0.000 2.652 54 T HA -0.153 4.197 4.350 0.000 0.000 0.267 54 T C 2.569 177.298 174.700 0.049 0.000 1.039 54 T CA 2.073 64.226 62.100 0.087 0.000 1.153 54 T CB -0.605 68.347 68.868 0.141 0.000 0.863 54 T HN 0.440 nan 8.240 nan 0.000 0.428 55 T N 1.113 115.702 114.554 0.059 0.000 2.929 55 T HA 0.023 4.373 4.350 0.000 0.000 0.271 55 T C 1.959 176.675 174.700 0.027 0.000 1.085 55 T CA 1.072 63.200 62.100 0.047 0.000 1.125 55 T CB -0.466 68.457 68.868 0.092 0.000 0.874 55 T HN 0.528 nan 8.240 nan 0.000 0.494 56 G N 0.646 109.463 108.800 0.027 0.000 3.181 56 G HA2 0.187 4.147 3.960 0.000 0.000 0.219 56 G HA3 0.187 4.147 3.960 0.000 0.000 0.219 56 G C 0.087 174.998 174.900 0.018 0.000 1.182 56 G CA -0.346 44.755 45.100 0.001 0.000 0.791 56 G HN 0.559 nan 8.290 nan 0.000 0.537 57 E N -0.079 120.142 120.200 0.035 0.000 2.389 57 E HA -0.287 4.063 4.350 0.000 0.000 0.243 57 E C 1.866 178.507 176.600 0.068 0.000 1.154 57 E CA 0.255 56.694 56.400 0.066 0.000 0.723 57 E CB -1.577 28.216 29.700 0.156 0.000 1.261 57 E HN 0.645 nan 8.360 nan 0.000 0.390 58 S N -1.165 114.558 115.700 0.039 0.000 2.407 58 S HA -0.178 4.292 4.470 0.000 0.000 0.235 58 S C -0.684 173.926 174.600 0.016 0.000 1.036 58 S CA 1.365 59.587 58.200 0.037 0.000 1.013 58 S CB -0.697 62.523 63.200 0.034 0.000 0.820 58 S HN 0.218 nan 8.310 nan 0.000 0.476 59 P HA 0.003 nan 4.420 nan 0.000 0.218 59 P C 1.400 178.687 177.300 -0.022 0.000 1.149 59 P CA 1.697 64.754 63.100 -0.072 0.000 0.817 59 P CB -0.306 31.311 31.700 -0.138 0.000 0.785 60 T N -5.752 108.808 114.554 0.010 0.000 3.092 60 T HA 0.144 4.494 4.350 0.000 0.000 0.258 60 T C 0.561 175.273 174.700 0.019 0.000 1.031 60 T CA -0.225 61.877 62.100 0.002 0.000 0.925 60 T CB -0.885 67.974 68.868 -0.015 0.000 1.036 60 T HN 0.070 nan 8.240 nan 0.000 0.544 61 T N 0.920 115.516 114.554 0.071 0.000 2.925 61 T HA 0.599 4.949 4.350 0.000 0.000 0.285 61 T C 0.288 175.032 174.700 0.073 0.000 1.021 61 T CA -0.588 61.568 62.100 0.093 0.000 1.042 61 T CB 1.534 70.497 68.868 0.158 0.000 1.037 61 T HN 0.317 nan 8.240 nan 0.000 0.481 62 T N -0.081 114.511 114.554 0.064 0.000 2.849 62 T HA 0.257 4.607 4.350 0.000 0.000 0.284 62 T C 0.651 175.403 174.700 0.086 0.000 1.004 62 T CA -0.549 61.590 62.100 0.065 0.000 1.021 62 T CB 0.493 69.386 68.868 0.041 0.000 1.013 62 T HN 0.505 nan 8.240 nan 0.000 0.527 63 D N 1.762 122.226 120.400 0.107 0.000 2.133 63 D HA -0.062 4.578 4.640 0.000 0.000 0.192 63 D C 2.355 178.699 176.300 0.074 0.000 1.001 63 D CA 2.022 56.091 54.000 0.115 0.000 0.844 63 D CB -1.011 39.877 40.800 0.146 0.000 0.944 63 D HN 0.826 nan 8.370 nan 0.000 0.447 64 G N 0.547 109.382 108.800 0.059 0.000 2.476 64 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 64 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 64 G C 1.520 176.448 174.900 0.047 0.000 1.164 64 G CA 1.051 46.178 45.100 0.044 0.000 0.768 64 G HN 0.342 nan 8.290 nan 0.000 0.560 65 E N 0.252 120.487 120.200 0.058 0.000 2.072 65 E HA -0.031 4.319 4.350 0.000 0.000 0.190 65 E C 2.559 179.198 176.600 0.065 0.000 0.982 65 E CA 0.720 57.163 56.400 0.071 0.000 0.803 65 E CB -0.067 29.694 29.700 0.102 0.000 0.755 65 E HN 0.371 nan 8.360 nan 0.000 0.453 66 K N 0.681 121.119 120.400 0.064 0.000 2.074 66 K HA -0.178 4.142 4.320 0.000 0.000 0.209 66 K C 2.145 178.762 176.600 0.028 0.000 1.048 66 K CA 1.299 57.614 56.287 0.047 0.000 0.926 66 K CB -0.212 32.318 32.500 0.050 0.000 0.713 66 K HN 0.146 nan 8.250 nan 0.000 0.444 67 I N 1.102 121.690 120.570 0.030 0.000 2.202 67 I HA -0.250 3.920 4.170 0.000 0.000 0.242 67 I C 2.210 178.334 176.117 0.012 0.000 1.091 67 I CA 1.328 62.638 61.300 0.017 0.000 1.368 67 I CB -0.274 37.738 38.000 0.021 0.000 1.058 67 I HN 0.200 nan 8.210 nan 0.000 0.410 68 E N 0.640 120.852 120.200 0.020 0.000 2.058 68 E HA -0.283 4.067 4.350 0.000 0.000 0.194 68 E C 2.129 178.735 176.600 0.011 0.000 0.997 68 E CA 1.458 57.869 56.400 0.018 0.000 0.801 68 E CB -0.225 29.491 29.700 0.028 0.000 0.746 68 E HN 0.318 nan 8.360 nan 0.000 0.450 69 L N 0.971 122.203 121.223 0.015 0.000 2.017 69 L HA -0.148 4.192 4.340 0.000 0.000 0.208 69 L C 2.250 179.113 176.870 -0.012 0.000 1.073 69 L CA 1.293 56.134 54.840 0.003 0.000 0.745 69 L CB -0.499 41.563 42.059 0.005 0.000 0.894 69 L HN 0.139 nan 8.230 nan 0.000 0.432 70 L N -0.071 121.143 121.223 -0.014 0.000 2.013 70 L HA -0.238 4.102 4.340 0.000 0.000 0.212 70 L C 2.678 179.525 176.870 -0.039 0.000 1.073 70 L CA 1.885 56.705 54.840 -0.032 0.000 0.753 70 L CB -0.690 41.349 42.059 -0.033 0.000 0.890 70 L HN 0.267 nan 8.230 nan 0.000 0.432 71 R N -0.463 120.022 120.500 -0.026 0.000 2.083 71 R HA -0.159 4.181 4.340 0.000 0.000 0.237 71 R C 2.288 178.576 176.300 -0.021 0.000 1.137 71 R CA 1.523 57.608 56.100 -0.025 0.000 0.951 71 R CB -0.825 29.467 30.300 -0.012 0.000 0.851 71 R HN 0.576 nan 8.270 nan 0.000 0.434 72 A N 0.492 123.304 122.820 -0.014 0.000 1.940 72 A HA -0.128 4.192 4.320 0.000 0.000 0.219 72 A C 2.335 179.911 177.584 -0.014 0.000 1.176 72 A CA 1.575 53.606 52.037 -0.010 0.000 0.631 72 A CB -0.423 18.574 19.000 -0.005 0.000 0.814 72 A HN 0.145 nan 8.150 nan 0.000 0.446 73 V N -0.329 119.571 119.914 -0.022 0.000 2.407 73 V HA -0.158 3.962 4.120 0.000 0.000 0.245 73 V C 2.502 178.578 176.094 -0.031 0.000 1.041 73 V CA 1.485 63.770 62.300 -0.024 0.000 1.040 73 V CB -0.713 31.092 31.823 -0.030 0.000 0.671 73 V HN 0.541 nan 8.190 nan 0.000 0.455 74 L N -0.090 121.101 121.223 -0.053 0.000 2.012 74 L HA -0.259 4.081 4.340 0.000 0.000 0.210 74 L C 2.618 179.471 176.870 -0.028 0.000 1.073 74 L CA 1.957 56.755 54.840 -0.069 0.000 0.748 74 L CB -0.522 41.471 42.059 -0.110 0.000 0.891 74 L HN 0.369 nan 8.230 nan 0.000 0.431 75 E N -0.367 119.821 120.200 -0.021 0.000 2.085 75 E HA -0.240 4.110 4.350 0.000 0.000 0.194 75 E C 2.217 178.817 176.600 -0.000 0.000 0.994 75 E CA 1.327 57.723 56.400 -0.007 0.000 0.801 75 E CB -0.197 29.500 29.700 -0.006 0.000 0.743 75 E HN 0.525 nan 8.360 nan 0.000 0.453 76 A N 0.338 123.157 122.820 -0.002 0.000 1.929 76 A HA -0.084 4.236 4.320 0.000 0.000 0.216 76 A C 2.189 179.778 177.584 0.008 0.000 1.176 76 A CA 1.729 53.769 52.037 0.004 0.000 0.628 76 A CB 0.026 19.028 19.000 0.003 0.000 0.816 76 A HN 0.262 nan 8.150 nan 0.000 0.444 77 V N -4.987 114.933 119.914 0.010 0.000 3.392 77 V HA 0.391 4.511 4.120 0.000 0.000 0.285 77 V C 1.757 177.874 176.094 0.039 0.000 1.582 77 V CA 0.760 63.070 62.300 0.017 0.000 1.034 77 V CB -0.505 31.323 31.823 0.009 0.000 0.846 77 V HN 0.347 nan 8.190 nan 0.000 0.431 78 G N 0.568 109.399 108.800 0.051 0.000 2.501 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 78 G C 0.985 175.976 174.900 0.152 0.000 1.114 78 G CA 1.261 46.443 45.100 0.136 0.000 0.757 78 G HN 0.514 nan 8.290 nan 0.000 0.559 79 D N -0.109 120.332 120.400 0.069 0.000 2.277 79 D HA -0.001 4.639 4.640 0.000 0.000 0.208 79 D C 2.489 178.798 176.300 0.015 0.000 0.962 79 D CA 0.736 54.759 54.000 0.038 0.000 0.865 79 D CB 0.126 40.939 40.800 0.022 0.000 0.939 79 D HN 0.657 nan 8.370 nan 0.000 0.510 80 R N -1.098 119.411 120.500 0.015 0.000 2.555 80 R HA 0.535 4.875 4.340 0.000 0.000 0.312 80 R C -0.052 176.243 176.300 -0.009 0.000 0.938 80 R CA -0.221 55.877 56.100 -0.005 0.000 1.112 80 R CB 0.888 31.185 30.300 -0.006 0.000 1.535 80 R HN -0.054 nan 8.270 nan 0.000 0.525 81 A N 1.311 124.138 122.820 0.013 0.000 2.556 81 A HA 0.733 5.053 4.320 0.000 0.000 0.294 81 A C -1.249 176.374 177.584 0.066 0.000 1.091 81 A CA -1.042 51.003 52.037 0.012 0.000 0.704 81 A CB 1.410 20.414 19.000 0.006 0.000 1.300 81 A HN 0.097 nan 8.150 nan 0.000 0.406 82 R N 0.385 120.918 120.500 0.054 0.000 2.308 82 R HA 0.508 4.848 4.340 0.000 0.000 0.305 82 R C -0.952 175.462 176.300 0.191 0.000 1.053 82 R CA -0.532 55.665 56.100 0.163 0.000 0.957 82 R CB 0.801 31.115 30.300 0.024 0.000 1.022 82 R HN 0.399 nan 8.270 nan 0.000 0.461 83 V N 5.417 125.506 119.914 0.292 0.000 2.357 83 V HA 0.435 4.555 4.120 0.000 0.000 0.284 83 V C 0.436 176.516 176.094 -0.023 0.000 1.018 83 V CA -0.624 61.682 62.300 0.010 0.000 0.841 83 V CB 1.414 33.165 31.823 -0.120 0.000 0.991 83 V HN 0.539 nan 8.190 nan 0.000 0.437 84 I N 3.912 124.460 120.570 -0.037 0.000 2.377 84 I HA 0.703 4.873 4.170 0.000 0.000 0.293 84 I C 0.417 176.499 176.117 -0.058 0.000 0.987 84 I CA -0.602 60.669 61.300 -0.049 0.000 1.185 84 I CB 1.849 39.795 38.000 -0.090 0.000 1.341 84 I HN 0.630 nan 8.210 nan 0.000 0.455 85 A N 4.654 127.446 122.820 -0.046 0.000 2.260 85 A HA 0.635 4.955 4.320 0.000 0.000 0.314 85 A C 0.487 178.057 177.584 -0.022 0.000 1.257 85 A CA -0.532 51.484 52.037 -0.036 0.000 0.871 85 A CB 0.656 19.636 19.000 -0.034 0.000 1.166 85 A HN 0.902 nan 8.150 nan 0.000 0.522 86 G N 1.282 110.076 108.800 -0.011 0.000 2.298 86 G HA2 0.458 4.418 3.960 0.000 0.000 0.263 86 G HA3 0.458 4.418 3.960 0.000 0.000 0.263 86 G C 0.610 175.522 174.900 0.020 0.000 1.229 86 G CA 0.463 45.577 45.100 0.023 0.000 0.976 86 G HN 1.500 nan 8.290 nan 0.000 0.459 87 A N 2.620 125.455 122.820 0.026 0.000 2.585 87 A HA 0.625 4.945 4.320 0.000 0.000 0.266 87 A C 1.218 178.802 177.584 0.001 0.000 1.178 87 A CA 0.452 52.485 52.037 -0.006 0.000 0.966 87 A CB 0.399 19.386 19.000 -0.020 0.000 1.170 87 A HN 1.030 nan 8.150 nan 0.000 0.558 88 G N 0.481 109.327 108.800 0.076 0.000 2.372 88 G HA2 0.480 4.440 3.960 0.000 0.000 0.283 88 G HA3 0.480 4.440 3.960 0.000 0.000 0.283 88 G C 0.117 175.077 174.900 0.099 0.000 1.177 88 G CA 0.643 45.816 45.100 0.121 0.000 0.842 88 G HN 0.587 nan 8.290 nan 0.000 0.503 89 T N -1.253 113.325 114.554 0.040 0.000 2.669 89 T HA 0.405 4.755 4.350 0.000 0.000 0.283 89 T C 0.527 175.073 174.700 -0.256 0.000 1.019 89 T CA -0.601 61.483 62.100 -0.026 0.000 1.039 89 T CB 1.189 70.120 68.868 0.104 0.000 1.374 89 T HN 0.739 nan 8.240 nan 0.000 0.523 90 Y N -0.042 119.924 120.300 -0.558 0.000 2.495 90 Y HA 0.519 5.069 4.550 0.000 0.000 0.293 90 Y C -0.161 175.588 175.900 -0.252 0.000 1.186 90 Y CA -1.958 55.806 58.100 -0.560 0.000 1.266 90 Y CB -1.147 36.980 38.460 -0.555 0.000 1.101 90 Y HN 0.604 nan 8.280 nan 0.000 0.517 91 D N 0.120 120.597 120.400 0.128 0.000 2.575 91 D HA 0.208 4.848 4.640 0.000 0.000 0.250 91 D C 0.426 176.821 176.300 0.159 0.000 1.279 91 D CA -0.145 53.920 54.000 0.109 0.000 0.925 91 D CB 1.867 42.787 40.800 0.200 0.000 1.261 91 D HN 0.040 nan 8.370 nan 0.000 0.567 92 T N 1.898 116.538 114.554 0.143 0.000 2.746 92 T HA -0.070 4.280 4.350 0.000 0.000 0.267 92 T C 1.808 176.557 174.700 0.082 0.000 1.039 92 T CA 1.605 63.811 62.100 0.177 0.000 1.142 92 T CB 0.059 69.028 68.868 0.168 0.000 0.866 92 T HN 0.535 nan 8.240 nan 0.000 0.444 93 A N 0.791 123.660 122.820 0.082 0.000 1.930 93 A HA -0.139 4.181 4.320 0.000 0.000 0.217 93 A C 2.077 179.737 177.584 0.127 0.000 1.175 93 A CA 1.651 53.732 52.037 0.073 0.000 0.627 93 A CB -0.930 18.103 19.000 0.054 0.000 0.815 93 A HN 0.727 nan 8.150 nan 0.000 0.443 94 H N -0.234 118.862 119.070 0.043 0.000 2.321 94 H HA -0.099 4.457 4.556 0.000 0.000 0.300 94 H C 2.256 177.619 175.328 0.057 0.000 1.087 94 H CA 1.388 57.470 56.048 0.056 0.000 1.319 94 H CB 0.225 30.037 29.762 0.083 0.000 1.379 94 H HN 0.488 nan 8.280 nan 0.000 0.501 95 S N 0.565 116.250 115.700 -0.026 0.000 2.383 95 S HA -0.144 4.326 4.470 0.000 0.000 0.229 95 S C 2.232 176.792 174.600 -0.067 0.000 1.030 95 S CA 1.222 59.366 58.200 -0.092 0.000 1.002 95 S CB -0.191 63.005 63.200 -0.007 0.000 0.829 95 S HN 0.349 nan 8.310 nan 0.000 0.467 96 I N 1.323 121.873 120.570 -0.033 0.000 2.127 96 I HA -0.247 3.923 4.170 0.000 0.000 0.241 96 I C 2.675 178.792 176.117 -0.001 0.000 1.075 96 I CA 1.390 62.675 61.300 -0.025 0.000 1.334 96 I CB -0.259 37.733 38.000 -0.013 0.000 1.040 96 I HN 0.203 nan 8.210 nan 0.000 0.405 97 R N -0.123 120.398 120.500 0.035 0.000 2.092 97 R HA -0.153 4.187 4.340 0.000 0.000 0.231 97 R C 2.210 178.533 176.300 0.039 0.000 1.119 97 R CA 1.049 57.181 56.100 0.055 0.000 0.970 97 R CB -0.422 29.945 30.300 0.113 0.000 0.864 97 R HN 0.227 nan 8.270 nan 0.000 0.440 98 L N 0.788 122.014 121.223 0.006 0.000 2.072 98 L HA -0.011 4.329 4.340 0.000 0.000 0.205 98 L C 2.261 179.118 176.870 -0.021 0.000 1.079 98 L CA 1.705 56.532 54.840 -0.022 0.000 0.752 98 L CB -0.716 41.263 42.059 -0.132 0.000 0.906 98 L HN 0.119 nan 8.230 nan 0.000 0.436 99 A N -0.562 122.239 122.820 -0.030 0.000 1.883 99 A HA -0.264 4.056 4.320 0.000 0.000 0.217 99 A C 2.340 179.918 177.584 -0.010 0.000 1.186 99 A CA 2.097 54.120 52.037 -0.023 0.000 0.624 99 A CB -0.511 18.469 19.000 -0.033 0.000 0.822 99 A HN 0.483 nan 8.150 nan 0.000 0.444 100 K N -0.468 119.930 120.400 -0.003 0.000 2.057 100 K HA -0.049 4.271 4.320 0.000 0.000 0.207 100 K C 2.341 178.945 176.600 0.007 0.000 1.049 100 K CA 1.070 57.360 56.287 0.004 0.000 0.931 100 K CB -0.349 32.157 32.500 0.010 0.000 0.714 100 K HN 0.446 nan 8.250 nan 0.000 0.440 101 A N 1.065 123.892 122.820 0.011 0.000 1.908 101 A HA -0.208 4.112 4.320 0.000 0.000 0.218 101 A C 2.403 179.989 177.584 0.003 0.000 1.181 101 A CA 1.630 53.674 52.037 0.013 0.000 0.627 101 A CB -0.984 18.030 19.000 0.024 0.000 0.818 101 A HN 0.424 nan 8.150 nan 0.000 0.445 102 C N -1.283 118.015 119.300 -0.003 0.000 2.457 102 C HA 0.171 4.631 4.460 0.000 0.000 0.278 102 C C 3.314 178.293 174.990 -0.017 0.000 1.309 102 C CA 0.502 59.511 59.018 -0.014 0.000 1.735 102 C CB -1.275 26.454 27.740 -0.018 0.000 1.992 102 C HN 0.710 nan 8.230 nan 0.000 0.493 103 A N 0.802 123.617 122.820 -0.007 0.000 1.877 103 A HA 0.032 4.352 4.320 0.000 0.000 0.216 103 A C 2.362 179.946 177.584 0.000 0.000 1.186 103 A CA 2.084 54.121 52.037 -0.000 0.000 0.620 103 A CB -0.964 18.040 19.000 0.006 0.000 0.822 103 A HN 0.569 nan 8.150 nan 0.000 0.443 104 A N -0.697 122.124 122.820 0.002 0.000 2.019 104 A HA -0.096 4.224 4.320 0.000 0.000 0.219 104 A C 1.789 179.372 177.584 -0.002 0.000 1.164 104 A CA 1.600 53.639 52.037 0.003 0.000 0.644 104 A CB -0.293 18.711 19.000 0.006 0.000 0.805 104 A HN 0.447 nan 8.150 nan 0.000 0.449 105 E N -1.432 118.762 120.200 -0.010 0.000 2.435 105 E HA 0.158 4.508 4.350 0.000 0.000 0.195 105 E C 1.193 177.772 176.600 -0.034 0.000 1.029 105 E CA 0.783 57.171 56.400 -0.019 0.000 0.865 105 E CB -0.040 29.647 29.700 -0.022 0.000 0.833 105 E HN 0.821 nan 8.360 nan 0.000 0.510 106 G N 0.948 109.727 108.800 -0.036 0.000 2.141 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.164 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.164 106 G C 0.432 175.255 174.900 -0.130 0.000 1.009 106 G CA -0.021 45.050 45.100 -0.048 0.000 0.677 106 G HN 0.463 nan 8.290 nan 0.000 0.508 107 A N -0.484 122.266 122.820 -0.116 0.000 2.520 107 A HA 0.541 4.861 4.320 0.000 0.000 0.235 107 A C 0.941 178.473 177.584 -0.086 0.000 1.065 107 A CA 1.180 53.119 52.037 -0.164 0.000 0.764 107 A CB 0.101 19.054 19.000 -0.079 0.000 1.002 107 A HN 0.652 nan 8.150 nan 0.000 0.502 108 H N 0.737 119.806 119.070 -0.001 0.000 2.512 108 H HA 0.313 4.869 4.556 0.000 0.000 0.279 108 H C 1.154 176.496 175.328 0.023 0.000 0.999 108 H CA 0.426 56.480 56.048 0.011 0.000 1.283 108 H CB 0.481 30.244 29.762 0.000 0.000 1.421 108 H HN 0.850 nan 8.280 nan 0.000 0.554 109 G N -0.428 108.433 108.800 0.103 0.000 2.559 109 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 109 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 109 G C -1.972 172.930 174.900 0.003 0.000 1.424 109 G CA -0.868 44.265 45.100 0.056 0.000 0.786 109 G HN 0.007 nan 8.290 nan 0.000 0.485 110 L N -0.209 121.004 121.223 -0.017 0.000 2.381 110 L HA 0.706 5.046 4.340 0.000 0.000 0.268 110 L C -1.059 175.786 176.870 -0.042 0.000 0.997 110 L CA -0.998 53.826 54.840 -0.027 0.000 0.818 110 L CB 2.264 44.311 42.059 -0.021 0.000 1.310 110 L HN 0.463 nan 8.230 nan 0.000 0.416 111 L N 3.257 124.463 121.223 -0.028 0.000 2.325 111 L HA 0.654 4.994 4.340 0.000 0.000 0.281 111 L C -1.011 175.911 176.870 0.087 0.000 1.004 111 L CA -0.267 54.564 54.840 -0.015 0.000 0.823 111 L CB 1.791 43.805 42.059 -0.074 0.000 1.236 111 L HN 0.292 nan 8.230 nan 0.000 0.415 112 V N 6.196 126.198 119.914 0.147 0.000 2.380 112 V HA 0.357 4.477 4.120 0.000 0.000 0.286 112 V C 0.030 176.355 176.094 0.385 0.000 1.015 112 V CA -0.732 61.718 62.300 0.250 0.000 0.834 112 V CB 1.502 33.485 31.823 0.266 0.000 1.009 112 V HN 0.595 nan 8.190 nan 0.000 0.428 113 V N 4.653 124.770 119.914 0.339 0.000 2.924 113 V HA 0.259 4.379 4.120 0.000 0.000 0.305 113 V C 0.988 177.240 176.094 0.263 0.000 1.073 113 V CA 0.343 62.774 62.300 0.218 0.000 1.098 113 V CB 1.881 33.742 31.823 0.063 0.000 1.000 113 V HN 0.985 nan 8.190 nan 0.000 0.484 114 T N 8.190 122.864 114.554 0.201 0.000 2.871 114 T HA 0.105 4.455 4.350 0.000 0.000 0.296 114 T C -2.473 172.166 174.700 -0.100 0.000 0.998 114 T CA -0.216 61.970 62.100 0.143 0.000 1.162 114 T CB 0.349 69.286 68.868 0.114 0.000 0.947 114 T HN 0.622 nan 8.240 nan 0.000 0.536 115 P HA 0.019 nan 4.420 nan 0.000 0.258 115 P C -0.655 176.464 177.300 -0.301 0.000 1.172 115 P CA 0.189 62.979 63.100 -0.517 0.000 0.762 115 P CB -0.141 31.190 31.700 -0.614 0.000 0.764 116 Y N 2.523 122.824 120.300 0.001 0.000 2.432 116 Y HA 0.378 4.928 4.550 0.000 0.000 0.322 116 Y C 1.620 177.664 175.900 0.241 0.000 1.246 116 Y CA -1.249 56.879 58.100 0.046 0.000 1.268 116 Y CB -0.099 38.341 38.460 -0.034 0.000 1.276 116 Y HN 0.504 nan 8.280 nan 0.000 0.499 117 Y N 0.046 120.495 120.300 0.248 0.000 2.818 117 Y HA -0.447 4.103 4.550 0.000 0.000 0.487 117 Y C 1.966 177.935 175.900 0.115 0.000 1.146 117 Y CA 3.262 61.485 58.100 0.205 0.000 2.839 117 Y CB -1.859 36.803 38.460 0.337 0.000 0.893 117 Y HN 0.783 nan 8.280 nan 0.000 0.545 118 S N 0.645 116.359 115.700 0.023 0.000 2.527 118 S HA 0.091 4.561 4.470 0.000 0.000 0.222 118 S C 0.721 175.235 174.600 -0.144 0.000 0.985 118 S CA 0.666 58.769 58.200 -0.162 0.000 0.921 118 S CB -0.251 62.898 63.200 -0.085 0.000 0.772 118 S HN 0.533 nan 8.310 nan 0.000 0.529 119 K N 1.499 121.845 120.400 -0.090 0.000 3.653 119 K HA -0.094 4.226 4.320 0.000 0.000 0.275 119 K C -2.625 173.927 176.600 -0.081 0.000 0.962 119 K CA 0.432 56.674 56.287 -0.075 0.000 0.773 119 K CB -1.803 30.653 32.500 -0.073 0.000 1.463 119 K HN 0.476 nan 8.250 nan 0.000 0.450 120 P HA 0.121 nan 4.420 nan 0.000 0.270 120 P C -2.143 175.122 177.300 -0.059 0.000 1.223 120 P CA -1.024 62.022 63.100 -0.091 0.000 0.785 120 P CB 0.031 31.652 31.700 -0.130 0.000 0.923 121 P HA 0.075 nan 4.420 nan 0.000 0.274 121 P C 0.864 178.160 177.300 -0.008 0.000 1.256 121 P CA -0.136 62.952 63.100 -0.020 0.000 0.795 121 P CB 0.700 32.391 31.700 -0.015 0.000 1.038 122 Q N 1.016 120.824 119.800 0.014 0.000 2.152 122 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 122 Q C 2.124 178.150 176.000 0.042 0.000 0.985 122 Q CA 1.917 57.743 55.803 0.038 0.000 0.863 122 Q CB -0.535 28.231 28.738 0.046 0.000 0.904 122 Q HN 0.617 nan 8.270 nan 0.000 0.422 123 R N -0.525 119.991 120.500 0.028 0.000 2.148 123 R HA -0.022 4.318 4.340 0.000 0.000 0.227 123 R C 2.141 178.453 176.300 0.020 0.000 1.103 123 R CA 1.428 57.545 56.100 0.029 0.000 0.983 123 R CB -0.698 29.614 30.300 0.020 0.000 0.874 123 R HN 0.172 nan 8.270 nan 0.000 0.451 124 G N 1.910 110.710 108.800 -0.001 0.000 2.394 124 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 124 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 124 G C 1.565 176.444 174.900 -0.035 0.000 1.165 124 G CA 0.422 45.508 45.100 -0.023 0.000 0.784 124 G HN 0.158 nan 8.290 nan 0.000 0.535 125 L N -0.084 121.116 121.223 -0.038 0.000 2.042 125 L HA -0.159 4.181 4.340 0.000 0.000 0.210 125 L C 2.966 179.882 176.870 0.077 0.000 1.076 125 L CA 1.593 56.399 54.840 -0.057 0.000 0.749 125 L CB -0.488 41.605 42.059 0.057 0.000 0.893 125 L HN 0.298 nan 8.230 nan 0.000 0.432 126 Q N -0.100 119.774 119.800 0.123 0.000 2.050 126 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 126 Q C 2.327 178.397 176.000 0.117 0.000 0.980 126 Q CA 1.797 57.695 55.803 0.158 0.000 0.840 126 Q CB -0.068 28.736 28.738 0.111 0.000 0.898 126 Q HN 0.530 nan 8.270 nan 0.000 0.424 127 A N -0.200 122.660 122.820 0.066 0.000 1.902 127 A HA -0.249 4.071 4.320 0.000 0.000 0.217 127 A C 1.768 179.367 177.584 0.024 0.000 1.181 127 A CA 1.852 53.915 52.037 0.043 0.000 0.623 127 A CB -0.976 18.040 19.000 0.026 0.000 0.818 127 A HN 0.642 nan 8.150 nan 0.000 0.443 128 H N -1.261 117.739 119.070 -0.118 0.000 2.267 128 H HA -0.158 4.398 4.556 0.000 0.000 0.297 128 H C 1.619 176.844 175.328 -0.171 0.000 1.080 128 H CA 2.425 58.345 56.048 -0.213 0.000 1.278 128 H CB -0.424 29.085 29.762 -0.422 0.000 1.365 128 H HN 0.401 nan 8.280 nan 0.000 0.489 129 F N 0.286 120.196 119.950 -0.067 0.000 2.171 129 F HA -0.144 4.383 4.527 0.000 0.000 0.300 129 F C 2.757 178.434 175.800 -0.205 0.000 1.090 129 F CA 1.581 59.484 58.000 -0.160 0.000 1.293 129 F CB -0.998 37.975 39.000 -0.045 0.000 1.013 129 F HN 0.200 nan 8.300 nan 0.000 0.486 130 T N -0.025 114.564 114.554 0.060 0.000 2.684 130 T HA -0.219 4.131 4.350 0.000 0.000 0.267 130 T C 2.332 177.006 174.700 -0.043 0.000 1.036 130 T CA 1.513 63.616 62.100 0.005 0.000 1.148 130 T CB -0.747 68.174 68.868 0.089 0.000 0.863 130 T HN 0.285 nan 8.240 nan 0.000 0.436 131 A N 0.911 123.696 122.820 -0.058 0.000 1.902 131 A HA -0.044 4.276 4.320 0.000 0.000 0.217 131 A C 2.609 180.128 177.584 -0.108 0.000 1.181 131 A CA 1.404 53.401 52.037 -0.067 0.000 0.623 131 A CB -1.013 17.942 19.000 -0.075 0.000 0.818 131 A HN 0.355 nan 8.150 nan 0.000 0.443 132 V N -0.189 119.608 119.914 -0.194 0.000 2.295 132 V HA -0.224 3.896 4.120 0.000 0.000 0.246 132 V C 2.994 179.009 176.094 -0.133 0.000 1.049 132 V CA 1.911 64.105 62.300 -0.177 0.000 1.024 132 V CB -1.168 30.507 31.823 -0.247 0.000 0.648 132 V HN 0.599 nan 8.190 nan 0.000 0.447 133 A N -0.519 122.181 122.820 -0.200 0.000 2.067 133 A HA -0.186 4.135 4.320 0.000 0.000 0.219 133 A C 1.819 179.317 177.584 -0.142 0.000 1.158 133 A CA 1.654 53.500 52.037 -0.317 0.000 0.661 133 A CB -0.421 18.101 19.000 -0.796 0.000 0.801 133 A HN 0.541 nan 8.150 nan 0.000 0.452 134 D N -0.365 120.023 120.400 -0.020 0.000 2.347 134 D HA 0.174 4.814 4.640 0.000 0.000 0.213 134 D C 1.945 178.269 176.300 0.040 0.000 0.985 134 D CA 0.954 55.016 54.000 0.103 0.000 0.879 134 D CB -0.028 40.833 40.800 0.101 0.000 0.919 134 D HN 0.421 nan 8.370 nan 0.000 0.526 135 A N 0.229 123.048 122.820 -0.001 0.000 2.014 135 A HA 0.064 4.384 4.320 0.000 0.000 0.218 135 A C 1.376 178.963 177.584 0.005 0.000 1.163 135 A CA 1.311 53.346 52.037 -0.003 0.000 0.652 135 A CB -0.106 18.881 19.000 -0.021 0.000 0.808 135 A HN 0.321 nan 8.150 nan 0.000 0.449 136 T N -4.979 109.579 114.554 0.007 0.000 2.812 136 T HA 0.477 4.827 4.350 0.000 0.000 0.294 136 T C -0.322 174.392 174.700 0.023 0.000 1.159 136 T CA -0.533 61.574 62.100 0.012 0.000 1.008 136 T CB 1.292 70.162 68.868 0.004 0.000 1.289 136 T HN -0.030 nan 8.240 nan 0.000 0.514 137 E N 0.579 120.794 120.200 0.026 0.000 2.465 137 E HA 0.259 4.609 4.350 0.000 0.000 0.191 137 E C 0.346 176.963 176.600 0.027 0.000 1.053 137 E CA -0.119 56.300 56.400 0.031 0.000 0.869 137 E CB -0.010 29.709 29.700 0.031 0.000 0.977 137 E HN 0.542 nan 8.360 nan 0.000 0.483 138 L N 3.275 124.511 121.223 0.022 0.000 2.439 138 L HA 0.141 4.481 4.340 0.000 0.000 0.269 138 L C -1.898 174.968 176.870 -0.008 0.000 1.179 138 L CA -1.595 53.260 54.840 0.026 0.000 0.828 138 L CB -0.105 41.969 42.059 0.024 0.000 1.106 138 L HN -0.185 nan 8.230 nan 0.000 0.467 139 P HA 0.124 nan 4.420 nan 0.000 0.275 139 P C -0.957 176.307 177.300 -0.059 0.000 1.227 139 P CA -0.271 62.773 63.100 -0.094 0.000 0.781 139 P CB 1.202 32.862 31.700 -0.066 0.000 0.906 140 M N 3.394 122.932 119.600 -0.103 0.000 2.395 140 M HA 0.430 4.910 4.480 0.000 0.000 0.307 140 M C -1.730 174.505 176.300 -0.110 0.000 1.091 140 M CA -0.924 54.321 55.300 -0.093 0.000 0.919 140 M CB 1.476 34.009 32.600 -0.112 0.000 1.662 140 M HN 0.153 nan 8.290 nan 0.000 0.440 141 L N 5.285 126.445 121.223 -0.106 0.000 2.317 141 L HA 0.532 4.872 4.340 0.000 0.000 0.281 141 L C -0.853 175.928 176.870 -0.148 0.000 1.024 141 L CA -0.893 53.868 54.840 -0.132 0.000 0.810 141 L CB 1.773 43.739 42.059 -0.155 0.000 1.240 141 L HN 0.715 nan 8.230 nan 0.000 0.427 142 L N 2.835 123.919 121.223 -0.233 0.000 2.397 142 L HA 0.202 4.542 4.340 0.000 0.000 0.271 142 L C -0.804 176.020 176.870 -0.077 0.000 1.148 142 L CA -0.191 54.469 54.840 -0.300 0.000 0.825 142 L CB 0.236 41.968 42.059 -0.545 0.000 1.117 142 L HN 0.431 nan 8.230 nan 0.000 0.456 143 Y N 2.686 122.913 120.300 -0.123 0.000 2.447 143 Y HA 0.312 4.862 4.550 0.000 0.000 0.325 143 Y C -0.962 174.943 175.900 0.007 0.000 0.976 143 Y CA -1.991 56.073 58.100 -0.061 0.000 1.280 143 Y CB 1.011 39.463 38.460 -0.013 0.000 1.104 143 Y HN 0.500 nan 8.280 nan 0.000 0.486 144 D N 6.834 127.315 120.400 0.134 0.000 2.443 144 D HA 0.253 4.893 4.640 0.000 0.000 0.221 144 D C -0.921 175.395 176.300 0.026 0.000 1.097 144 D CA 0.054 54.076 54.000 0.036 0.000 0.865 144 D CB 0.277 41.092 40.800 0.025 0.000 1.034 144 D HN 0.679 nan 8.370 nan 0.000 0.511 145 I N 5.719 126.241 120.570 -0.080 0.000 2.796 145 I HA 0.268 4.438 4.170 0.000 0.000 0.277 145 I C -1.941 174.158 176.117 -0.030 0.000 1.331 145 I CA -2.081 59.181 61.300 -0.062 0.000 0.983 145 I CB 1.691 39.573 38.000 -0.198 0.000 1.410 145 I HN 0.123 nan 8.210 nan 0.000 0.561 146 P HA -0.087 nan 4.420 nan 0.000 0.218 146 P C 1.615 178.934 177.300 0.031 0.000 1.148 146 P CA 1.454 64.573 63.100 0.032 0.000 0.822 146 P CB 0.065 31.794 31.700 0.049 0.000 0.784 147 G N 0.131 108.951 108.800 0.034 0.000 2.475 147 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 147 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 147 G C 1.776 176.687 174.900 0.019 0.000 1.125 147 G CA 0.617 45.736 45.100 0.032 0.000 0.755 147 G HN 0.295 nan 8.290 nan 0.000 0.565 148 R N -0.536 119.964 120.500 -0.000 0.000 2.142 148 R HA 0.169 4.509 4.340 0.000 0.000 0.204 148 R C 2.781 179.093 176.300 0.020 0.000 1.059 148 R CA 0.787 56.877 56.100 -0.017 0.000 1.055 148 R CB -0.087 30.170 30.300 -0.071 0.000 0.976 148 R HN 0.248 nan 8.270 nan 0.000 0.483 149 S N 0.222 115.942 115.700 0.034 0.000 2.446 149 S HA 0.097 4.567 4.470 0.000 0.000 0.225 149 S C 1.046 175.704 174.600 0.096 0.000 1.016 149 S CA 0.712 58.976 58.200 0.108 0.000 0.943 149 S CB 0.651 63.894 63.200 0.071 0.000 0.786 149 S HN 0.504 nan 8.310 nan 0.000 0.508 150 A N -0.113 122.742 122.820 0.059 0.000 3.168 150 A HA -0.112 4.208 4.320 0.000 0.000 0.249 150 A C 0.334 177.936 177.584 0.030 0.000 1.280 150 A CA 0.589 52.654 52.037 0.046 0.000 1.128 150 A CB -2.283 16.749 19.000 0.053 0.000 1.160 150 A HN 1.223 nan 8.150 nan 0.000 0.900 151 V N -3.842 116.091 119.914 0.031 0.000 2.969 151 V HA 0.886 5.006 4.120 0.000 0.000 0.304 151 V C -2.909 173.210 176.094 0.042 0.000 1.192 151 V CA -1.461 60.856 62.300 0.028 0.000 0.962 151 V CB 2.250 34.080 31.823 0.012 0.000 1.045 151 V HN 0.406 nan 8.190 nan 0.000 0.428 152 P HA 0.583 nan 4.420 nan 0.000 0.280 152 P C -0.580 176.772 177.300 0.086 0.000 1.272 152 P CA -0.712 62.429 63.100 0.068 0.000 0.819 152 P CB 1.442 33.185 31.700 0.071 0.000 1.122 153 I N 1.153 121.785 120.570 0.103 0.000 2.291 153 I HA 0.160 4.330 4.170 0.000 0.000 0.292 153 I C 1.138 177.313 176.117 0.095 0.000 1.064 153 I CA -0.536 60.837 61.300 0.122 0.000 1.269 153 I CB 0.111 38.179 38.000 0.115 0.000 1.418 153 I HN 0.162 nan 8.210 nan 0.000 0.485 154 E N 8.354 128.607 120.200 0.089 0.000 2.422 154 E HA 0.049 4.399 4.350 0.000 0.000 0.260 154 E C -1.504 175.146 176.600 0.084 0.000 1.108 154 E CA -1.437 55.011 56.400 0.080 0.000 0.943 154 E CB 0.373 30.113 29.700 0.067 0.000 0.961 154 E HN 0.357 nan 8.360 nan 0.000 0.443 155 P HA -0.131 nan 4.420 nan 0.000 0.223 155 P C 0.717 178.063 177.300 0.077 0.000 1.151 155 P CA 1.040 64.195 63.100 0.092 0.000 0.787 155 P CB 0.203 31.960 31.700 0.095 0.000 0.788 156 D N -0.730 119.710 120.400 0.066 0.000 2.183 156 D HA -0.108 4.532 4.640 0.000 0.000 0.203 156 D C 1.381 177.717 176.300 0.061 0.000 0.969 156 D CA 1.356 55.391 54.000 0.058 0.000 0.842 156 D CB -1.464 39.365 40.800 0.050 0.000 0.957 156 D HN 0.071 nan 8.370 nan 0.000 0.484 157 T N 1.222 115.817 114.554 0.069 0.000 2.737 157 T HA -0.003 4.347 4.350 0.000 0.000 0.265 157 T C 2.237 176.978 174.700 0.069 0.000 1.038 157 T CA 0.841 62.989 62.100 0.080 0.000 1.144 157 T CB -0.218 68.711 68.868 0.102 0.000 0.866 157 T HN 0.174 nan 8.240 nan 0.000 0.434 158 I N 0.885 121.490 120.570 0.057 0.000 2.179 158 I HA -0.208 3.962 4.170 0.000 0.000 0.242 158 I C 2.781 178.924 176.117 0.044 0.000 1.088 158 I CA 1.404 62.722 61.300 0.031 0.000 1.357 158 I CB -0.342 37.688 38.000 0.051 0.000 1.051 158 I HN 0.147 nan 8.210 nan 0.000 0.409 159 R N 0.735 121.271 120.500 0.060 0.000 2.105 159 R HA -0.149 4.191 4.340 0.000 0.000 0.239 159 R C 2.444 178.773 176.300 0.049 0.000 1.135 159 R CA 1.489 57.623 56.100 0.056 0.000 0.967 159 R CB -0.510 29.823 30.300 0.055 0.000 0.861 159 R HN 0.390 nan 8.270 nan 0.000 0.442 160 A N 1.121 123.972 122.820 0.052 0.000 1.873 160 A HA -0.105 4.215 4.320 0.000 0.000 0.215 160 A C 2.132 179.751 177.584 0.059 0.000 1.186 160 A CA 1.136 53.205 52.037 0.054 0.000 0.616 160 A CB -0.487 18.548 19.000 0.059 0.000 0.823 160 A HN 0.185 nan 8.150 nan 0.000 0.442 161 L N -0.668 120.588 121.223 0.055 0.000 2.291 161 L HA -0.109 4.231 4.340 0.000 0.000 0.214 161 L C 2.945 179.840 176.870 0.042 0.000 1.120 161 L CA 0.614 55.485 54.840 0.050 0.000 0.799 161 L CB -0.459 41.600 42.059 0.001 0.000 0.925 161 L HN 0.435 nan 8.230 nan 0.000 0.446 162 A N 0.274 123.113 122.820 0.031 0.000 1.986 162 A HA -0.242 4.078 4.320 0.000 0.000 0.220 162 A C 2.479 180.087 177.584 0.039 0.000 1.171 162 A CA 2.018 54.074 52.037 0.031 0.000 0.640 162 A CB -0.605 18.420 19.000 0.041 0.000 0.811 162 A HN 0.524 nan 8.150 nan 0.000 0.451 163 S N -1.192 114.536 115.700 0.045 0.000 2.561 163 S HA -0.064 4.406 4.470 0.000 0.000 0.225 163 S C 0.846 175.465 174.600 0.032 0.000 0.977 163 S CA 0.027 58.245 58.200 0.031 0.000 0.926 163 S CB -0.583 62.630 63.200 0.023 0.000 0.769 163 S HN 0.624 nan 8.310 nan 0.000 0.533 164 H N 4.037 123.095 119.070 -0.021 0.000 2.848 164 H HA 0.190 4.746 4.556 0.000 0.000 0.317 164 H C -1.510 173.785 175.328 -0.054 0.000 1.046 164 H CA -1.346 54.685 56.048 -0.030 0.000 1.470 164 H CB 1.430 31.177 29.762 -0.025 0.000 1.483 164 H HN 0.148 nan 8.280 nan 0.000 0.548 165 P HA -0.140 nan 4.420 nan 0.000 0.218 165 P C 0.707 178.021 177.300 0.024 0.000 1.148 165 P CA 0.947 64.015 63.100 -0.053 0.000 0.822 165 P CB 0.627 32.250 31.700 -0.128 0.000 0.784 166 N N -0.276 118.592 118.700 0.280 0.000 2.446 166 N HA 0.059 4.799 4.740 0.000 0.000 0.179 166 N C 0.830 176.302 175.510 -0.062 0.000 1.054 166 N CA 0.319 53.416 53.050 0.078 0.000 0.905 166 N CB -0.029 38.529 38.487 0.119 0.000 0.973 166 N HN 0.284 nan 8.380 nan 0.000 0.448 167 I N 1.903 122.461 120.570 -0.019 0.000 2.291 167 I HA 0.027 4.197 4.170 0.000 0.000 0.292 167 I C 1.262 177.316 176.117 -0.105 0.000 1.064 167 I CA -0.328 60.906 61.300 -0.110 0.000 1.269 167 I CB 1.093 39.021 38.000 -0.120 0.000 1.418 167 I HN -0.154 nan 8.210 nan 0.000 0.485 168 V N 2.635 122.470 119.914 -0.132 0.000 3.661 168 V HA 0.649 4.769 4.120 0.000 0.000 0.271 168 V C 0.665 176.757 176.094 -0.003 0.000 1.315 168 V CA 0.486 62.720 62.300 -0.110 0.000 1.072 168 V CB 0.058 31.723 31.823 -0.263 0.000 0.830 168 V HN 0.754 nan 8.190 nan 0.000 0.443 169 G N -0.816 107.964 108.800 -0.034 0.000 2.489 169 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 169 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 169 G C -1.706 173.099 174.900 -0.159 0.000 1.311 169 G CA 0.168 45.254 45.100 -0.023 0.000 0.813 169 G HN 0.374 nan 8.290 nan 0.000 0.480 173 A N 4.033 126.941 122.820 0.147 0.000 2.793 173 A HA 0.228 4.548 4.320 0.000 0.000 0.301 173 A C 1.077 178.780 177.584 0.198 0.000 1.172 173 A CA -0.334 51.825 52.037 0.204 0.000 0.973 173 A CB 0.200 19.351 19.000 0.251 0.000 1.164 173 A HN 0.318 nan 8.150 nan 0.000 0.542 174 K N -0.525 120.022 120.400 0.244 0.000 2.380 174 K HA 0.440 4.760 4.320 0.000 0.000 0.198 174 K C 0.805 177.552 176.600 0.244 0.000 1.070 174 K CA 0.859 57.275 56.287 0.215 0.000 1.040 174 K CB 0.201 32.820 32.500 0.197 0.000 0.903 174 K HN 0.946 nan 8.250 nan 0.000 0.549 175 A N 2.408 125.444 122.820 0.361 0.000 2.860 175 A HA -0.140 4.180 4.320 0.000 0.000 0.267 175 A C -0.362 177.293 177.584 0.118 0.000 1.421 175 A CA 1.261 53.431 52.037 0.222 0.000 0.831 175 A CB -2.370 16.698 19.000 0.113 0.000 1.041 175 A HN 0.673 nan 8.150 nan 0.000 0.623 176 D N -0.016 120.533 120.400 0.249 0.000 2.631 176 D HA 0.386 5.026 4.640 0.000 0.000 0.227 176 D C 1.013 177.338 176.300 0.042 0.000 1.146 176 D CA -0.255 53.843 54.000 0.163 0.000 1.009 176 D CB -0.133 40.809 40.800 0.236 0.000 1.057 176 D HN 0.516 nan 8.370 nan 0.000 0.509 177 L N 0.413 121.440 121.223 -0.326 0.000 1.989 177 L HA -0.220 4.120 4.340 0.000 0.000 0.211 177 L C 1.970 178.564 176.870 -0.459 0.000 1.071 177 L CA 1.434 55.801 54.840 -0.789 0.000 0.749 177 L CB -0.469 41.085 42.059 -0.843 0.000 0.890 177 L HN 0.335 nan 8.230 nan 0.000 0.431 178 H N -2.118 116.866 119.070 -0.142 0.000 2.436 178 H HA -0.069 4.487 4.556 0.000 0.000 0.294 178 H C 2.501 177.815 175.328 -0.023 0.000 1.048 178 H CA 1.177 57.181 56.048 -0.074 0.000 1.353 178 H CB 0.132 29.858 29.762 -0.060 0.000 1.414 178 H HN 0.188 nan 8.280 nan 0.000 0.536 179 S N -0.131 115.630 115.700 0.102 0.000 2.368 179 S HA -0.115 4.355 4.470 0.000 0.000 0.224 179 S C 2.493 177.144 174.600 0.085 0.000 1.029 179 S CA 1.151 59.410 58.200 0.098 0.000 0.988 179 S CB -0.681 62.587 63.200 0.115 0.000 0.838 179 S HN 0.561 nan 8.310 nan 0.000 0.462 180 G N 0.887 109.767 108.800 0.135 0.000 2.418 180 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 180 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 180 G C 1.714 176.458 174.900 -0.260 0.000 1.158 180 G CA 0.983 46.072 45.100 -0.018 0.000 0.771 180 G HN 0.714 nan 8.290 nan 0.000 0.545 181 A N 0.314 123.075 122.820 -0.099 0.000 1.883 181 A HA -0.165 4.155 4.320 0.000 0.000 0.217 181 A C 2.330 179.870 177.584 -0.073 0.000 1.186 181 A CA 2.374 54.351 52.037 -0.100 0.000 0.624 181 A CB -0.553 18.403 19.000 -0.073 0.000 0.822 181 A HN 0.421 nan 8.150 nan 0.000 0.444 182 Q N -0.042 119.743 119.800 -0.025 0.000 2.084 182 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 182 Q C 1.797 177.789 176.000 -0.013 0.000 0.978 182 Q CA 1.796 57.598 55.803 -0.002 0.000 0.844 182 Q CB -0.408 28.346 28.738 0.027 0.000 0.898 182 Q HN 0.715 nan 8.270 nan 0.000 0.426 183 I N -0.502 120.051 120.570 -0.029 0.000 2.142 183 I HA -0.319 3.851 4.170 0.000 0.000 0.240 183 I C 2.329 178.428 176.117 -0.030 0.000 1.078 183 I CA 1.300 62.599 61.300 -0.002 0.000 1.343 183 I CB -0.364 37.676 38.000 0.067 0.000 1.046 183 I HN 0.338 nan 8.210 nan 0.000 0.405 184 M N 0.431 119.935 119.600 -0.160 0.000 2.089 184 M HA -0.294 4.186 4.480 0.000 0.000 0.257 184 M C 2.513 178.794 176.300 -0.032 0.000 1.071 184 M CA 2.445 57.679 55.300 -0.110 0.000 1.096 184 M CB -0.537 31.944 32.600 -0.198 0.000 1.330 184 M HN 0.372 nan 8.290 nan 0.000 0.403 185 A N -0.091 122.710 122.820 -0.031 0.000 1.873 185 A HA -0.168 4.152 4.320 0.000 0.000 0.215 185 A C 1.692 179.281 177.584 0.008 0.000 1.186 185 A CA 1.955 53.989 52.037 -0.004 0.000 0.616 185 A CB -0.683 18.317 19.000 -0.000 0.000 0.823 185 A HN 0.404 nan 8.150 nan 0.000 0.442 186 D N -0.707 119.700 120.400 0.011 0.000 2.144 186 D HA -0.096 4.544 4.640 0.000 0.000 0.200 186 D C 2.152 178.468 176.300 0.027 0.000 0.978 186 D CA 2.164 56.177 54.000 0.021 0.000 0.833 186 D CB -0.258 40.557 40.800 0.025 0.000 0.961 186 D HN 0.636 nan 8.370 nan 0.000 0.470 187 T N -4.738 109.836 114.554 0.034 0.000 2.978 187 T HA 0.356 4.706 4.350 0.000 0.000 0.248 187 T C 1.741 176.469 174.700 0.045 0.000 1.018 187 T CA 0.798 62.923 62.100 0.043 0.000 1.026 187 T CB 0.825 69.730 68.868 0.061 0.000 1.032 187 T HN 0.168 nan 8.240 nan 0.000 0.485 188 G N 1.703 110.530 108.800 0.045 0.000 2.179 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 188 G C 0.036 174.982 174.900 0.076 0.000 0.977 188 G CA 0.221 45.352 45.100 0.052 0.000 0.641 188 G HN 0.665 nan 8.290 nan 0.000 0.533 189 L N 0.927 122.209 121.223 0.099 0.000 2.514 189 L HA 0.405 4.745 4.340 0.000 0.000 0.280 189 L C 1.256 178.241 176.870 0.191 0.000 1.223 189 L CA 0.327 55.252 54.840 0.142 0.000 0.864 189 L CB 0.631 42.808 42.059 0.196 0.000 1.118 189 L HN 0.406 nan 8.230 nan 0.000 0.494 190 A N 4.607 127.525 122.820 0.163 0.000 2.328 190 A HA 0.429 4.749 4.320 0.000 0.000 0.284 190 A C -0.970 176.723 177.584 0.181 0.000 1.160 190 A CA -0.212 51.901 52.037 0.127 0.000 0.818 190 A CB 0.083 19.145 19.000 0.104 0.000 1.087 190 A HN 0.606 nan 8.150 nan 0.000 0.504 191 Y N 0.797 120.986 120.300 -0.186 0.000 2.387 191 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 191 Y C -0.631 175.008 175.900 -0.434 0.000 1.067 191 Y CA -0.258 57.692 58.100 -0.251 0.000 1.114 191 Y CB 1.738 40.004 38.460 -0.323 0.000 1.208 191 Y HN 0.656 nan 8.280 nan 0.000 0.458 192 Y N 0.779 120.948 120.300 -0.219 0.000 2.393 192 Y HA 0.234 4.784 4.550 0.000 0.000 0.341 192 Y C 0.227 175.915 175.900 -0.353 0.000 0.988 192 Y CA -0.916 57.063 58.100 -0.202 0.000 1.078 192 Y CB 1.999 40.356 38.460 -0.171 0.000 1.203 192 Y HN 0.439 nan 8.280 nan 0.000 0.453 193 S N 1.478 117.121 115.700 -0.095 0.000 2.498 193 S HA 0.174 4.644 4.470 0.000 0.000 0.281 193 S C 0.998 175.566 174.600 -0.054 0.000 1.265 193 S CA 0.159 58.240 58.200 -0.198 0.000 1.071 193 S CB -0.064 63.234 63.200 0.163 0.000 0.894 193 S HN 0.988 nan 8.310 nan 0.000 0.491 194 G N 3.075 111.820 108.800 -0.092 0.000 3.337 194 G HA2 0.199 4.159 3.960 0.000 0.000 0.246 194 G HA3 0.199 4.159 3.960 0.000 0.000 0.246 194 G C -0.276 174.666 174.900 0.069 0.000 1.131 194 G CA -0.250 44.842 45.100 -0.013 0.000 0.773 194 G HN 0.707 nan 8.290 nan 0.000 0.544 195 D N -0.692 119.770 120.400 0.103 0.000 2.686 195 D HA 0.204 4.844 4.640 0.000 0.000 0.249 195 D C 0.539 176.868 176.300 0.048 0.000 1.260 195 D CA -0.637 53.422 54.000 0.098 0.000 0.910 195 D CB 1.376 42.261 40.800 0.142 0.000 1.323 195 D HN -0.172 nan 8.370 nan 0.000 0.561 196 D N 2.755 123.147 120.400 -0.014 0.000 2.158 196 D HA -0.193 4.447 4.640 0.000 0.000 0.197 196 D C 1.704 177.952 176.300 -0.087 0.000 0.995 196 D CA 1.375 55.318 54.000 -0.096 0.000 0.846 196 D CB 0.071 40.827 40.800 -0.074 0.000 0.941 196 D HN 0.575 nan 8.370 nan 0.000 0.456 197 A N 0.155 122.961 122.820 -0.025 0.000 2.125 197 A HA -0.083 4.237 4.320 0.000 0.000 0.219 197 A C 2.025 179.595 177.584 -0.023 0.000 1.156 197 A CA 0.796 52.821 52.037 -0.020 0.000 0.671 197 A CB -0.252 18.749 19.000 0.003 0.000 0.794 197 A HN 0.253 nan 8.150 nan 0.000 0.459 198 L N -0.934 120.295 121.223 0.010 0.000 3.069 198 L HA 0.122 4.462 4.340 0.000 0.000 0.271 198 L C 1.135 178.044 176.870 0.065 0.000 1.201 198 L CA -0.298 54.551 54.840 0.015 0.000 1.015 198 L CB -0.061 42.032 42.059 0.055 0.000 1.371 198 L HN 0.191 nan 8.230 nan 0.000 0.574 199 N N 0.971 119.618 118.700 -0.088 0.000 2.036 199 N HA -0.222 4.518 4.740 0.000 0.000 0.195 199 N C 1.723 177.209 175.510 -0.040 0.000 1.037 199 N CA 1.485 54.350 53.050 -0.308 0.000 0.855 199 N CB -0.093 37.725 38.487 -1.115 0.000 1.033 199 N HN 0.219 nan 8.380 nan 0.000 0.423 200 L N 1.559 122.741 121.223 -0.068 0.000 2.044 200 L HA 0.046 4.386 4.340 0.000 0.000 0.205 200 L C -1.008 175.827 176.870 -0.058 0.000 1.075 200 L CA 1.698 56.526 54.840 -0.021 0.000 0.747 200 L CB -1.590 40.476 42.059 0.012 0.000 0.903 200 L HN 0.038 nan 8.230 nan 0.000 0.435 201 P HA -0.183 nan 4.420 nan 0.000 0.216 201 P C 1.194 178.374 177.300 -0.200 0.000 1.150 201 P CA 1.767 64.763 63.100 -0.173 0.000 0.837 201 P CB -0.239 31.303 31.700 -0.262 0.000 0.786 202 W N -0.686 120.564 121.300 -0.083 0.000 2.358 202 W HA -0.104 4.556 4.660 0.000 0.000 0.303 202 W C 2.193 178.627 176.519 -0.141 0.000 1.208 202 W CA 0.387 57.692 57.345 -0.066 0.000 1.274 202 W CB -0.718 28.756 29.460 0.022 0.000 1.138 202 W HN -0.125 nan 8.180 nan 0.000 0.515 203 L N -0.041 121.172 121.223 -0.016 0.000 2.017 203 L HA -0.223 4.117 4.340 0.000 0.000 0.208 203 L C 2.400 179.010 176.870 -0.435 0.000 1.073 203 L CA 1.462 56.015 54.840 -0.477 0.000 0.745 203 L CB -0.878 40.497 42.059 -1.140 0.000 0.894 203 L HN -0.028 nan 8.230 nan 0.000 0.432 204 R N -0.644 119.712 120.500 -0.239 0.000 2.200 204 R HA -0.123 4.217 4.340 0.000 0.000 0.234 204 R C 1.923 178.246 176.300 0.038 0.000 1.127 204 R CA 0.941 57.093 56.100 0.087 0.000 0.989 204 R CB -0.219 30.137 30.300 0.094 0.000 0.869 204 R HN 0.316 nan 8.270 nan 0.000 0.459 205 M N -1.007 118.574 119.600 -0.032 0.000 2.558 205 M HA 0.157 4.637 4.480 0.000 0.000 0.255 205 M C 1.106 177.421 176.300 0.026 0.000 1.113 205 M CA 0.789 56.066 55.300 -0.038 0.000 1.097 205 M CB 0.324 32.882 32.600 -0.071 0.000 1.426 205 M HN 0.456 nan 8.290 nan 0.000 0.488 206 G N 0.134 108.963 108.800 0.049 0.000 2.154 206 G HA2 -0.081 3.879 3.960 0.000 0.000 0.186 206 G HA3 -0.081 3.879 3.960 0.000 0.000 0.186 206 G C 0.310 175.211 174.900 0.002 0.000 1.000 206 G CA 0.009 45.131 45.100 0.037 0.000 0.664 206 G HN 0.734 nan 8.290 nan 0.000 0.513 207 A N -0.065 122.769 122.820 0.022 0.000 2.466 207 A HA 0.637 4.957 4.320 0.000 0.000 0.238 207 A C 1.551 179.025 177.584 -0.183 0.000 1.074 207 A CA 1.528 53.537 52.037 -0.046 0.000 0.774 207 A CB 0.324 19.349 19.000 0.041 0.000 1.015 207 A HN 0.654 nan 8.150 nan 0.000 0.498 208 T N 0.616 114.951 114.554 -0.365 0.000 2.978 208 T HA 0.394 4.744 4.350 0.000 0.000 0.262 208 T C 1.012 175.421 174.700 -0.484 0.000 1.063 208 T CA 1.419 63.255 62.100 -0.440 0.000 1.140 208 T CB -0.116 68.363 68.868 -0.648 0.000 0.886 208 T HN 1.439 nan 8.240 nan 0.000 0.470 209 G N 0.108 108.570 108.800 -0.563 0.000 2.356 209 G HA2 0.453 4.413 3.960 0.000 0.000 0.281 209 G HA3 0.453 4.413 3.960 0.000 0.000 0.281 209 G C -2.131 172.694 174.900 -0.125 0.000 1.246 209 G CA -0.942 43.863 45.100 -0.493 0.000 0.889 209 G HN 0.067 nan 8.290 nan 0.000 0.486 210 F N -0.024 120.001 119.950 0.124 0.000 2.532 210 F HA 0.733 5.260 4.527 0.000 0.000 0.321 210 F C 0.163 176.011 175.800 0.080 0.000 1.089 210 F CA -1.632 56.421 58.000 0.088 0.000 0.926 210 F CB 2.028 41.046 39.000 0.030 0.000 1.168 210 F HN 0.244 nan 8.300 nan 0.000 0.459 211 I N 2.214 122.896 120.570 0.186 0.000 2.388 211 I HA 0.278 4.448 4.170 0.000 0.000 0.281 211 I C -0.116 175.999 176.117 -0.002 0.000 1.046 211 I CA -0.211 61.083 61.300 -0.011 0.000 1.187 211 I CB 1.098 38.983 38.000 -0.190 0.000 1.351 211 I HN 0.565 nan 8.210 nan 0.000 0.472 212 S N 3.989 119.702 115.700 0.022 0.000 2.593 212 S HA 0.533 5.003 4.470 0.000 0.000 0.297 212 S C 0.734 175.337 174.600 0.004 0.000 1.112 212 S CA -0.597 57.618 58.200 0.025 0.000 1.043 212 S CB 1.944 65.184 63.200 0.066 0.000 1.054 212 S HN 0.312 nan 8.310 nan 0.000 0.516 213 V N 4.418 124.357 119.914 0.042 0.000 2.581 213 V HA 0.037 4.157 4.120 0.000 0.000 0.240 213 V C 2.049 178.243 176.094 0.167 0.000 1.054 213 V CA 1.323 63.701 62.300 0.129 0.000 1.076 213 V CB -0.643 31.241 31.823 0.102 0.000 0.748 213 V HN 0.923 nan 8.190 nan 0.000 0.474 214 I N -0.079 120.539 120.570 0.080 0.000 3.001 214 I HA 0.049 4.219 4.170 0.000 0.000 0.268 214 I C 2.202 178.364 176.117 0.074 0.000 1.267 214 I CA 1.287 62.633 61.300 0.076 0.000 1.472 214 I CB -0.578 37.441 38.000 0.032 0.000 1.089 214 I HN 0.139 nan 8.210 nan 0.000 0.468 215 A N 1.208 124.052 122.820 0.040 0.000 2.070 215 A HA -0.213 4.107 4.320 0.000 0.000 0.220 215 A C 1.884 179.463 177.584 -0.009 0.000 1.159 215 A CA 1.646 53.688 52.037 0.009 0.000 0.656 215 A CB -1.231 17.759 19.000 -0.016 0.000 0.800 215 A HN 0.620 nan 8.150 nan 0.000 0.453 216 H N -0.473 118.619 119.070 0.036 0.000 2.390 216 H HA -0.083 4.473 4.556 0.000 0.000 0.298 216 H C 1.530 176.902 175.328 0.074 0.000 1.106 216 H CA 2.095 58.173 56.048 0.050 0.000 1.297 216 H CB -0.057 29.722 29.762 0.027 0.000 1.375 216 H HN 0.474 nan 8.280 nan 0.000 0.509 217 L N -2.095 119.237 121.223 0.181 0.000 2.672 217 L HA 0.379 4.719 4.340 0.000 0.000 0.236 217 L C 1.048 177.974 176.870 0.095 0.000 1.092 217 L CA 0.355 55.272 54.840 0.129 0.000 0.887 217 L CB 0.753 42.866 42.059 0.091 0.000 1.168 217 L HN 0.115 nan 8.230 nan 0.000 0.502 218 A N -0.325 122.540 122.820 0.075 0.000 2.897 218 A HA 0.661 4.981 4.320 0.000 0.000 0.230 218 A C 1.360 178.970 177.584 0.044 0.000 0.896 218 A CA 0.368 52.437 52.037 0.053 0.000 1.114 218 A CB 0.010 19.036 19.000 0.045 0.000 1.230 218 A HN 0.100 nan 8.150 nan 0.000 0.481 219 A N 0.084 122.921 122.820 0.028 0.000 1.908 219 A HA 0.103 4.423 4.320 0.000 0.000 0.218 219 A C 2.212 179.808 177.584 0.020 0.000 1.181 219 A CA 2.377 54.422 52.037 0.014 0.000 0.627 219 A CB -0.889 18.089 19.000 -0.037 0.000 0.818 219 A HN 1.118 nan 8.150 nan 0.000 0.445 220 G N -1.100 107.705 108.800 0.008 0.000 2.418 220 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 220 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 220 G C 1.557 176.477 174.900 0.033 0.000 1.158 220 G CA 1.186 46.292 45.100 0.010 0.000 0.771 220 G HN 0.552 nan 8.290 nan 0.000 0.545 221 Q N 0.016 119.840 119.800 0.041 0.000 2.084 221 Q HA 0.097 4.437 4.340 0.000 0.000 0.202 221 Q C 2.623 178.672 176.000 0.083 0.000 0.978 221 Q CA 0.862 56.697 55.803 0.053 0.000 0.844 221 Q CB -0.380 28.385 28.738 0.045 0.000 0.898 221 Q HN 0.458 nan 8.270 nan 0.000 0.426 222 L N -0.004 121.281 121.223 0.104 0.000 2.093 222 L HA -0.160 4.180 4.340 0.000 0.000 0.208 222 L C 2.428 179.417 176.870 0.198 0.000 1.085 222 L CA 0.952 55.912 54.840 0.200 0.000 0.755 222 L CB -0.287 41.921 42.059 0.249 0.000 0.904 222 L HN 0.167 nan 8.230 nan 0.000 0.435 223 R N 0.960 121.522 120.500 0.103 0.000 2.083 223 R HA -0.183 4.157 4.340 0.000 0.000 0.237 223 R C 2.005 178.340 176.300 0.057 0.000 1.137 223 R CA 1.709 57.839 56.100 0.050 0.000 0.951 223 R CB -0.440 29.870 30.300 0.018 0.000 0.851 223 R HN 0.367 nan 8.270 nan 0.000 0.434 224 E N 0.214 120.452 120.200 0.064 0.000 2.153 224 E HA -0.195 4.155 4.350 0.000 0.000 0.194 224 E C 2.040 178.696 176.600 0.093 0.000 0.988 224 E CA 1.246 57.684 56.400 0.062 0.000 0.811 224 E CB -0.254 29.477 29.700 0.051 0.000 0.746 224 E HN 0.368 nan 8.360 nan 0.000 0.466 225 L N 0.823 122.125 121.223 0.131 0.000 2.017 225 L HA -0.202 4.138 4.340 0.000 0.000 0.208 225 L C 2.319 179.314 176.870 0.208 0.000 1.073 225 L CA 1.018 55.965 54.840 0.179 0.000 0.745 225 L CB -0.087 42.105 42.059 0.222 0.000 0.894 225 L HN 0.145 nan 8.230 nan 0.000 0.432 226 L N -0.852 120.469 121.223 0.162 0.000 2.046 226 L HA -0.232 4.108 4.340 0.000 0.000 0.208 226 L C 2.620 179.554 176.870 0.106 0.000 1.077 226 L CA 1.467 56.349 54.840 0.069 0.000 0.747 226 L CB -0.520 41.467 42.059 -0.120 0.000 0.896 226 L HN 0.201 nan 8.230 nan 0.000 0.432 227 S N -0.281 115.463 115.700 0.073 0.000 2.368 227 S HA -0.166 4.304 4.470 0.000 0.000 0.225 227 S C 2.185 176.825 174.600 0.066 0.000 1.030 227 S CA 1.198 59.431 58.200 0.054 0.000 0.999 227 S CB -0.363 62.856 63.200 0.032 0.000 0.844 227 S HN 0.502 nan 8.310 nan 0.000 0.459 228 A N 0.697 123.570 122.820 0.089 0.000 1.930 228 A HA -0.016 4.304 4.320 0.000 0.000 0.217 228 A C 1.894 179.531 177.584 0.088 0.000 1.175 228 A CA 1.184 53.266 52.037 0.075 0.000 0.627 228 A CB -0.757 18.293 19.000 0.083 0.000 0.815 228 A HN 0.503 nan 8.150 nan 0.000 0.443 229 F N 1.097 121.065 119.950 0.030 0.000 2.113 229 F HA 0.023 4.550 4.527 0.000 0.000 0.297 229 F C 2.322 178.127 175.800 0.008 0.000 1.103 229 F CA 1.525 59.542 58.000 0.029 0.000 1.248 229 F CB -0.659 38.372 39.000 0.052 0.000 0.999 229 F HN 0.218 nan 8.300 nan 0.000 0.475 230 G N -0.759 108.125 108.800 0.140 0.000 2.469 230 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 230 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 230 G C 1.498 176.345 174.900 -0.089 0.000 1.136 230 G CA 1.172 46.290 45.100 0.030 0.000 0.759 230 G HN 0.511 nan 8.290 nan 0.000 0.562 231 S N -0.760 114.891 115.700 -0.081 0.000 2.597 231 S HA 0.418 4.888 4.470 0.000 0.000 0.224 231 S C 1.646 176.170 174.600 -0.127 0.000 0.955 231 S CA 0.804 58.953 58.200 -0.085 0.000 0.933 231 S CB 0.125 63.299 63.200 -0.043 0.000 0.788 231 S HN 1.528 nan 8.310 nan 0.000 0.488 232 G N 1.629 110.293 108.800 -0.227 0.000 2.153 232 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 232 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 232 G C -0.158 174.652 174.900 -0.149 0.000 0.994 232 G CA 0.228 45.176 45.100 -0.254 0.000 0.698 232 G HN 0.626 nan 8.290 nan 0.000 0.521 233 D N 0.901 121.244 120.400 -0.095 0.000 2.563 233 D HA 0.341 4.981 4.640 0.000 0.000 0.222 233 D C 1.949 178.249 176.300 0.000 0.000 1.145 233 D CA -0.827 53.151 54.000 -0.037 0.000 1.001 233 D CB -0.351 40.441 40.800 -0.013 0.000 1.049 233 D HN 0.158 nan 8.370 nan 0.000 0.515 234 I N 1.213 121.781 120.570 -0.004 0.000 2.394 234 I HA -0.127 4.043 4.170 0.000 0.000 0.251 234 I C 2.284 178.437 176.117 0.061 0.000 1.136 234 I CA 0.468 61.806 61.300 0.062 0.000 1.425 234 I CB -1.604 36.433 38.000 0.062 0.000 1.079 234 I HN 0.277 nan 8.210 nan 0.000 0.425 235 A N 1.345 124.185 122.820 0.033 0.000 1.892 235 A HA -0.224 4.096 4.320 0.000 0.000 0.218 235 A C 2.497 180.103 177.584 0.037 0.000 1.188 235 A CA 2.744 54.799 52.037 0.030 0.000 0.631 235 A CB -1.193 17.817 19.000 0.017 0.000 0.822 235 A HN 0.423 nan 8.150 nan 0.000 0.447 236 T N 0.072 114.648 114.554 0.038 0.000 2.777 236 T HA 0.042 4.392 4.350 0.000 0.000 0.266 236 T C 2.253 176.990 174.700 0.063 0.000 1.040 236 T CA 1.522 63.648 62.100 0.043 0.000 1.141 236 T CB -0.499 68.392 68.868 0.037 0.000 0.868 236 T HN 0.622 nan 8.240 nan 0.000 0.444 237 A N 2.065 124.938 122.820 0.088 0.000 1.883 237 A HA -0.187 4.133 4.320 0.000 0.000 0.217 237 A C 2.377 180.017 177.584 0.093 0.000 1.186 237 A CA 1.611 53.722 52.037 0.123 0.000 0.624 237 A CB -0.550 18.572 19.000 0.204 0.000 0.822 237 A HN 0.420 nan 8.150 nan 0.000 0.444 238 R N -0.656 119.892 120.500 0.079 0.000 2.091 238 R HA -0.154 4.186 4.340 0.000 0.000 0.238 238 R C 2.401 178.725 176.300 0.040 0.000 1.136 238 R CA 1.675 57.807 56.100 0.054 0.000 0.959 238 R CB -0.342 29.986 30.300 0.046 0.000 0.856 238 R HN 0.605 nan 8.270 nan 0.000 0.437 239 K N 0.986 121.409 120.400 0.039 0.000 2.032 239 K HA -0.155 4.165 4.320 0.000 0.000 0.209 239 K C 2.003 178.621 176.600 0.031 0.000 1.048 239 K CA 1.493 57.798 56.287 0.031 0.000 0.927 239 K CB -0.078 32.439 32.500 0.028 0.000 0.712 239 K HN 0.102 nan 8.250 nan 0.000 0.441 240 I N 0.902 121.497 120.570 0.041 0.000 2.315 240 I HA -0.238 3.932 4.170 0.000 0.000 0.248 240 I C 2.165 178.302 176.117 0.032 0.000 1.117 240 I CA 0.925 62.250 61.300 0.041 0.000 1.404 240 I CB -0.382 37.653 38.000 0.058 0.000 1.071 240 I HN 0.276 nan 8.210 nan 0.000 0.419 241 N N 1.419 120.137 118.700 0.031 0.000 2.069 241 N HA -0.205 4.535 4.740 0.000 0.000 0.191 241 N C 1.801 177.314 175.510 0.004 0.000 1.031 241 N CA 1.659 54.714 53.050 0.009 0.000 0.852 241 N CB -0.025 38.467 38.487 0.010 0.000 1.018 241 N HN 0.106 nan 8.380 nan 0.000 0.423 242 I N 0.796 121.372 120.570 0.010 0.000 2.252 242 I HA -0.143 4.027 4.170 0.000 0.000 0.245 242 I C 2.290 178.412 176.117 0.009 0.000 1.102 242 I CA 1.119 62.424 61.300 0.008 0.000 1.385 242 I CB -1.758 36.248 38.000 0.011 0.000 1.064 242 I HN 0.209 nan 8.210 nan 0.000 0.414 243 A N 0.935 123.764 122.820 0.014 0.000 1.917 243 A HA -0.189 4.131 4.320 0.000 0.000 0.219 243 A C 2.207 179.799 177.584 0.013 0.000 1.182 243 A CA 2.473 54.519 52.037 0.015 0.000 0.633 243 A CB -0.949 18.063 19.000 0.020 0.000 0.819 243 A HN 0.391 nan 8.150 nan 0.000 0.448 244 V N -3.795 116.125 119.914 0.011 0.000 3.649 244 V HA 0.464 4.584 4.120 0.000 0.000 0.275 244 V C 2.127 178.223 176.094 0.002 0.000 1.281 244 V CA 0.812 63.117 62.300 0.009 0.000 1.143 244 V CB -0.848 30.981 31.823 0.010 0.000 0.892 244 V HN 0.489 nan 8.190 nan 0.000 0.441 245 A N 1.345 124.165 122.820 -0.000 0.000 2.024 245 A HA -0.014 4.306 4.320 0.000 0.000 0.220 245 A C 0.630 178.214 177.584 0.001 0.000 1.164 245 A CA 1.972 54.007 52.037 -0.003 0.000 0.643 245 A CB -1.766 17.232 19.000 -0.003 0.000 0.806 245 A HN 0.635 nan 8.150 nan 0.000 0.451 246 P HA -0.058 nan 4.420 nan 0.000 0.219 246 P C 0.553 177.857 177.300 0.007 0.000 1.146 246 P CA 0.641 63.745 63.100 0.006 0.000 0.808 246 P CB -0.100 31.605 31.700 0.008 0.000 0.779 250 A N 1.745 124.568 122.820 0.006 0.000 1.929 250 A HA -0.001 4.319 4.320 0.000 0.000 0.216 250 A C 2.113 179.700 177.584 0.005 0.000 1.176 250 A CA 1.247 53.287 52.037 0.004 0.000 0.628 250 A CB -0.583 18.419 19.000 0.004 0.000 0.816 250 A HN 0.464 nan 8.150 nan 0.000 0.444 251 M N -0.281 119.323 119.600 0.007 0.000 2.149 251 M HA -0.163 4.317 4.480 0.000 0.000 0.261 251 M C 2.321 178.626 176.300 0.009 0.000 1.064 251 M CA 2.030 57.335 55.300 0.009 0.000 1.102 251 M CB -0.109 32.500 32.600 0.014 0.000 1.369 251 M HN 0.473 nan 8.290 nan 0.000 0.408 252 S N 0.085 115.791 115.700 0.009 0.000 2.382 252 S HA -0.143 4.327 4.470 0.000 0.000 0.228 252 S C 1.849 176.453 174.600 0.007 0.000 1.027 252 S CA 1.329 59.535 58.200 0.010 0.000 0.991 252 S CB -0.244 62.961 63.200 0.009 0.000 0.823 252 S HN 0.604 nan 8.310 nan 0.000 0.469 253 R N -0.063 120.440 120.500 0.005 0.000 2.115 253 R HA 0.172 4.512 4.340 0.000 0.000 0.226 253 R C 1.839 178.141 176.300 0.002 0.000 1.100 253 R CA 1.277 57.379 56.100 0.004 0.000 0.980 253 R CB -0.187 30.115 30.300 0.003 0.000 0.875 253 R HN 0.432 nan 8.270 nan 0.000 0.445 254 L N -1.301 119.923 121.223 0.001 0.000 2.717 254 L HA 0.330 4.670 4.340 0.000 0.000 0.239 254 L C 0.771 177.640 176.870 -0.002 0.000 1.086 254 L CA 0.068 54.907 54.840 -0.002 0.000 0.897 254 L CB 0.386 42.442 42.059 -0.005 0.000 1.214 254 L HN 0.261 nan 8.230 nan 0.000 0.508 255 G N 0.156 108.957 108.800 0.002 0.000 2.787 255 G HA2 -0.183 3.777 3.960 0.000 0.000 0.685 255 G HA3 -0.183 3.777 3.960 0.000 0.000 0.685 255 G C 0.703 175.603 174.900 0.001 0.000 1.437 255 G CA -0.352 44.751 45.100 0.004 0.000 0.872 255 G HN 0.256 nan 8.290 nan 0.000 0.566 256 G N -0.982 107.822 108.800 0.008 0.000 2.422 256 G HA2 0.071 4.031 3.960 0.000 0.000 0.218 256 G HA3 0.071 4.031 3.960 0.000 0.000 0.218 256 G C 1.880 176.763 174.900 -0.029 0.000 1.146 256 G CA 2.331 47.434 45.100 0.006 0.000 0.769 256 G HN 1.311 nan 8.290 nan 0.000 0.547 257 V N 0.679 120.577 119.914 -0.027 0.000 2.283 257 V HA -0.134 3.986 4.120 0.000 0.000 0.243 257 V C 3.147 179.207 176.094 -0.058 0.000 1.039 257 V CA 2.322 64.594 62.300 -0.047 0.000 1.016 257 V CB -0.854 30.959 31.823 -0.016 0.000 0.650 257 V HN 0.369 nan 8.190 nan 0.000 0.449 258 T N 0.598 115.132 114.554 -0.032 0.000 2.788 258 T HA -0.186 4.164 4.350 0.000 0.000 0.268 258 T C 1.877 176.553 174.700 -0.040 0.000 1.044 258 T CA 1.958 64.041 62.100 -0.028 0.000 1.139 258 T CB -0.296 68.564 68.868 -0.014 0.000 0.867 258 T HN 0.375 nan 8.240 nan 0.000 0.454 259 L N 0.656 121.855 121.223 -0.040 0.000 2.056 259 L HA -0.045 4.295 4.340 0.000 0.000 0.207 259 L C 2.465 179.293 176.870 -0.070 0.000 1.078 259 L CA 1.447 56.264 54.840 -0.038 0.000 0.749 259 L CB -0.389 41.659 42.059 -0.018 0.000 0.901 259 L HN 0.086 nan 8.230 nan 0.000 0.433 260 S N -0.132 115.488 115.700 -0.132 0.000 2.368 260 S HA -0.144 4.326 4.470 0.000 0.000 0.224 260 S C 1.883 176.340 174.600 -0.239 0.000 1.029 260 S CA 1.405 59.442 58.200 -0.271 0.000 0.988 260 S CB -0.233 62.580 63.200 -0.646 0.000 0.838 260 S HN 0.422 nan 8.310 nan 0.000 0.462 261 K N 1.442 121.731 120.400 -0.185 0.000 2.057 261 K HA 0.022 4.342 4.320 0.000 0.000 0.207 261 K C 2.396 178.948 176.600 -0.079 0.000 1.049 261 K CA 1.191 57.402 56.287 -0.127 0.000 0.931 261 K CB -0.302 32.144 32.500 -0.089 0.000 0.714 261 K HN 0.333 nan 8.250 nan 0.000 0.440 262 A N 1.212 123.995 122.820 -0.060 0.000 1.929 262 A HA -0.041 4.279 4.320 0.000 0.000 0.216 262 A C 2.406 179.970 177.584 -0.034 0.000 1.176 262 A CA 1.745 53.759 52.037 -0.037 0.000 0.628 262 A CB -0.957 18.027 19.000 -0.026 0.000 0.816 262 A HN 0.408 nan 8.150 nan 0.000 0.444 263 G N -0.195 108.583 108.800 -0.037 0.000 2.402 263 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 263 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 263 G C 1.562 176.452 174.900 -0.018 0.000 1.162 263 G CA 0.900 45.989 45.100 -0.018 0.000 0.777 263 G HN 0.397 nan 8.290 nan 0.000 0.539 264 L N -0.107 121.095 121.223 -0.035 0.000 2.013 264 L HA -0.122 4.218 4.340 0.000 0.000 0.212 264 L C 2.975 179.815 176.870 -0.050 0.000 1.073 264 L CA 1.574 56.389 54.840 -0.041 0.000 0.753 264 L CB -0.370 41.655 42.059 -0.057 0.000 0.890 264 L HN 0.205 nan 8.230 nan 0.000 0.432 265 R N 0.410 120.883 120.500 -0.045 0.000 2.096 265 R HA -0.172 4.168 4.340 0.000 0.000 0.235 265 R C 2.299 178.582 176.300 -0.029 0.000 1.127 265 R CA 1.288 57.365 56.100 -0.037 0.000 0.968 265 R CB -0.200 30.082 30.300 -0.030 0.000 0.861 265 R HN 0.342 nan 8.270 nan 0.000 0.440 266 L N 0.445 121.655 121.223 -0.022 0.000 2.201 266 L HA -0.154 4.186 4.340 0.000 0.000 0.212 266 L C 1.861 178.723 176.870 -0.014 0.000 1.105 266 L CA 1.269 56.101 54.840 -0.014 0.000 0.775 266 L CB -0.114 41.940 42.059 -0.008 0.000 0.913 266 L HN 0.291 nan 8.230 nan 0.000 0.440 267 Q N -0.510 119.278 119.800 -0.021 0.000 2.320 267 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 267 Q C 1.178 177.152 176.000 -0.044 0.000 0.910 267 Q CA 0.509 56.299 55.803 -0.022 0.000 0.946 267 Q CB 0.635 29.365 28.738 -0.014 0.000 1.062 267 Q HN 0.536 nan 8.270 nan 0.000 0.503 268 G N 1.438 110.211 108.800 -0.046 0.000 2.141 268 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 268 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 268 G C 0.025 174.881 174.900 -0.073 0.000 0.984 268 G CA -0.313 44.757 45.100 -0.049 0.000 0.660 268 G HN 0.331 nan 8.290 nan 0.000 0.525 269 I N 1.624 122.138 120.570 -0.093 0.000 2.503 269 I HA 0.257 4.427 4.170 0.000 0.000 0.277 269 I C -0.289 175.785 176.117 -0.072 0.000 1.078 269 I CA -0.863 60.373 61.300 -0.107 0.000 1.184 269 I CB 1.276 39.163 38.000 -0.188 0.000 1.353 269 I HN 0.001 nan 8.210 nan 0.000 0.490 270 D N 5.382 125.750 120.400 -0.052 0.000 2.382 270 D HA 0.063 4.703 4.640 0.000 0.000 0.259 270 D C 0.769 177.044 176.300 -0.041 0.000 1.224 270 D CA 0.212 54.189 54.000 -0.038 0.000 0.894 270 D CB 1.456 42.242 40.800 -0.024 0.000 1.127 270 D HN 0.372 nan 8.370 nan 0.000 0.487 271 V N 1.655 121.541 119.914 -0.048 0.000 3.176 271 V HA 0.550 4.670 4.120 0.000 0.000 0.332 271 V C 0.922 176.989 176.094 -0.044 0.000 1.414 271 V CA 0.336 62.599 62.300 -0.062 0.000 1.133 271 V CB -0.272 31.493 31.823 -0.096 0.000 1.088 271 V HN 0.741 nan 8.190 nan 0.000 0.473 272 G N 0.906 109.704 108.800 -0.005 0.000 2.741 272 G HA2 -0.151 3.809 3.960 0.000 0.000 0.222 272 G HA3 -0.151 3.809 3.960 0.000 0.000 0.222 272 G C -0.843 174.088 174.900 0.052 0.000 1.364 272 G CA 0.155 45.282 45.100 0.045 0.000 0.866 272 G HN 0.536 nan 8.290 nan 0.000 0.555 273 D N 0.883 121.346 120.400 0.105 0.000 2.440 273 D HA 0.652 5.292 4.640 0.000 0.000 0.258 273 D C -2.064 174.346 176.300 0.184 0.000 1.092 273 D CA -0.926 53.131 54.000 0.095 0.000 1.016 273 D CB 0.955 41.791 40.800 0.061 0.000 1.141 273 D HN 0.277 nan 8.370 nan 0.000 0.552 274 P HA 0.233 nan 4.420 nan 0.000 0.272 274 P C -0.360 177.005 177.300 0.109 0.000 1.240 274 P CA -0.248 62.948 63.100 0.160 0.000 0.791 274 P CB 0.773 32.516 31.700 0.073 0.000 0.978 275 R N 0.823 121.371 120.500 0.080 0.000 2.404 275 R HA 0.391 4.731 4.340 0.000 0.000 0.291 275 R C -0.013 176.266 176.300 -0.034 0.000 1.025 275 R CA -0.948 55.111 56.100 -0.068 0.000 0.991 275 R CB 0.313 30.494 30.300 -0.198 0.000 1.053 275 R HN 0.457 nan 8.270 nan 0.000 0.479 276 L N 4.570 125.763 121.223 -0.049 0.000 2.559 276 L HA 0.000 4.340 4.340 0.000 0.000 0.282 276 L C -0.917 175.929 176.870 -0.041 0.000 1.232 276 L CA -0.681 54.137 54.840 -0.038 0.000 0.885 276 L CB 0.343 42.378 42.059 -0.040 0.000 1.131 276 L HN 0.539 nan 8.230 nan 0.000 0.498 277 P HA 0.005 nan 4.420 nan 0.000 0.255 277 P C -0.085 177.203 177.300 -0.020 0.000 1.248 277 P CA 0.160 63.242 63.100 -0.028 0.000 0.807 277 P CB 0.433 32.113 31.700 -0.033 0.000 1.150 278 Q N 0.967 120.759 119.800 -0.014 0.000 2.417 278 Q HA 0.304 4.644 4.340 0.000 0.000 0.241 278 Q C 0.355 176.355 176.000 0.001 0.000 1.008 278 Q CA -0.096 55.705 55.803 -0.003 0.000 0.901 278 Q CB 1.585 30.329 28.738 0.010 0.000 1.259 278 Q HN 0.037 nan 8.270 nan 0.000 0.489 279 V N -2.564 117.351 119.914 0.002 0.000 2.876 279 V HA 0.862 4.982 4.120 0.000 0.000 0.312 279 V C -0.357 175.739 176.094 0.004 0.000 1.085 279 V CA -1.381 60.920 62.300 0.002 0.000 0.945 279 V CB 1.549 33.371 31.823 -0.003 0.000 1.017 279 V HN 0.832 nan 8.190 nan 0.000 0.428 280 A N 2.587 125.410 122.820 0.006 0.000 2.462 280 A HA 0.735 5.055 4.320 0.000 0.000 0.243 280 A C 0.923 178.506 177.584 -0.001 0.000 1.076 280 A CA 0.286 52.325 52.037 0.004 0.000 0.773 280 A CB 0.034 19.038 19.000 0.006 0.000 1.010 280 A HN 2.346 nan 8.150 nan 0.000 0.493 281 A N 2.310 125.127 122.820 -0.004 0.000 2.561 281 A HA 0.462 4.782 4.320 0.000 0.000 0.234 281 A C 1.103 178.685 177.584 -0.004 0.000 1.055 281 A CA 0.589 52.623 52.037 -0.005 0.000 0.756 281 A CB -0.575 18.420 19.000 -0.008 0.000 0.986 281 A HN 1.607 nan 8.150 nan 0.000 0.505 282 T N 0.625 115.178 114.554 -0.003 0.000 2.788 282 T HA 0.383 4.733 4.350 0.000 0.000 0.287 282 T C -1.840 172.859 174.700 -0.003 0.000 1.007 282 T CA -1.085 61.014 62.100 -0.003 0.000 1.005 282 T CB 0.388 69.255 68.868 -0.002 0.000 1.012 282 T HN 0.346 nan 8.240 nan 0.000 0.530 283 P HA -0.176 nan 4.420 nan 0.000 0.215 283 P C 1.775 179.074 177.300 -0.002 0.000 1.157 283 P CA 1.254 64.353 63.100 -0.002 0.000 0.874 283 P CB 0.008 31.706 31.700 -0.002 0.000 0.790 284 E N 0.211 120.410 120.200 -0.001 0.000 2.106 284 E HA -0.214 4.136 4.350 0.000 0.000 0.192 284 E C 1.932 178.532 176.600 -0.001 0.000 0.984 284 E CA 1.202 57.602 56.400 -0.001 0.000 0.806 284 E CB -1.196 28.504 29.700 -0.000 0.000 0.750 284 E HN 0.394 nan 8.360 nan 0.000 0.458 285 Q N 0.440 120.239 119.800 -0.001 0.000 2.135 285 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 285 Q C 2.436 178.434 176.000 -0.002 0.000 0.981 285 Q CA 1.406 57.208 55.803 -0.002 0.000 0.856 285 Q CB -0.227 28.509 28.738 -0.003 0.000 0.902 285 Q HN 0.342 nan 8.270 nan 0.000 0.425 286 I N 0.730 121.299 120.570 -0.003 0.000 2.286 286 I HA -0.248 3.922 4.170 0.000 0.000 0.245 286 I C 1.637 177.753 176.117 -0.002 0.000 1.104 286 I CA 0.879 62.176 61.300 -0.004 0.000 1.397 286 I CB -0.152 37.845 38.000 -0.005 0.000 1.072 286 I HN 0.125 nan 8.210 nan 0.000 0.417 287 D N 1.131 121.531 120.400 -0.001 0.000 2.097 287 D HA -0.170 4.470 4.640 0.000 0.000 0.195 287 D C 2.259 178.560 176.300 0.001 0.000 0.989 287 D CA 1.698 55.698 54.000 -0.000 0.000 0.827 287 D CB -0.176 40.624 40.800 0.000 0.000 0.966 287 D HN 0.354 nan 8.370 nan 0.000 0.456 288 A N 0.628 123.448 122.820 0.001 0.000 1.969 288 A HA -0.106 4.214 4.320 0.000 0.000 0.218 288 A C 2.128 179.713 177.584 0.002 0.000 1.169 288 A CA 0.768 52.806 52.037 0.001 0.000 0.635 288 A CB -0.479 18.522 19.000 0.001 0.000 0.810 288 A HN 0.226 nan 8.150 nan 0.000 0.445 289 L N -0.322 120.901 121.223 0.001 0.000 2.072 289 L HA 0.059 4.399 4.340 0.000 0.000 0.205 289 L C 2.585 179.456 176.870 0.003 0.000 1.079 289 L CA 2.096 56.937 54.840 0.001 0.000 0.752 289 L CB -0.857 41.201 42.059 -0.002 0.000 0.906 289 L HN 0.294 nan 8.230 nan 0.000 0.436 290 A N -0.269 122.552 122.820 0.002 0.000 1.933 290 A HA -0.102 4.218 4.320 0.000 0.000 0.218 290 A C 2.465 180.052 177.584 0.005 0.000 1.175 290 A CA 1.794 53.832 52.037 0.003 0.000 0.628 290 A CB -1.168 17.833 19.000 0.002 0.000 0.814 290 A HN 0.593 nan 8.150 nan 0.000 0.444 291 A N 0.168 122.990 122.820 0.004 0.000 1.883 291 A HA -0.226 4.094 4.320 0.000 0.000 0.217 291 A C 1.818 179.406 177.584 0.006 0.000 1.186 291 A CA 1.945 53.984 52.037 0.005 0.000 0.624 291 A CB -0.636 18.366 19.000 0.004 0.000 0.822 291 A HN 0.477 nan 8.150 nan 0.000 0.444 292 D N -0.381 120.023 120.400 0.006 0.000 2.117 292 D HA -0.141 4.499 4.640 0.000 0.000 0.197 292 D C 2.075 178.381 176.300 0.010 0.000 0.987 292 D CA 1.528 55.532 54.000 0.007 0.000 0.829 292 D CB -0.367 40.437 40.800 0.007 0.000 0.961 292 D HN 0.520 nan 8.370 nan 0.000 0.460 293 M N 0.100 119.706 119.600 0.011 0.000 2.117 293 M HA -0.107 4.373 4.480 0.000 0.000 0.262 293 M C 2.300 178.609 176.300 0.015 0.000 1.065 293 M CA 1.245 56.554 55.300 0.014 0.000 1.114 293 M CB -0.133 32.476 32.600 0.014 0.000 1.361 293 M HN -0.096 nan 8.290 nan 0.000 0.408 294 R N 0.245 120.753 120.500 0.012 0.000 2.081 294 R HA -0.067 4.273 4.340 0.000 0.000 0.235 294 R C 2.381 178.688 176.300 0.012 0.000 1.131 294 R CA 1.467 57.574 56.100 0.012 0.000 0.960 294 R CB -0.505 29.800 30.300 0.009 0.000 0.856 294 R HN 0.381 nan 8.270 nan 0.000 0.436 295 A N 1.035 123.861 122.820 0.010 0.000 1.972 295 A HA -0.068 4.252 4.320 0.000 0.000 0.219 295 A C 2.107 179.698 177.584 0.012 0.000 1.169 295 A CA 1.639 53.682 52.037 0.010 0.000 0.635 295 A CB -0.341 18.664 19.000 0.009 0.000 0.810 295 A HN 0.382 nan 8.150 nan 0.000 0.446 296 A N -1.307 121.522 122.820 0.014 0.000 2.278 296 A HA 0.409 4.729 4.320 0.000 0.000 0.212 296 A C 1.084 178.680 177.584 0.019 0.000 1.213 296 A CA 0.873 52.919 52.037 0.016 0.000 0.840 296 A CB -0.685 18.326 19.000 0.017 0.000 0.866 296 A HN 0.948 nan 8.150 nan 0.000 0.489 297 S N -1.826 113.885 115.700 0.018 0.000 3.641 297 S HA -0.176 4.294 4.470 0.000 0.000 0.346 297 S C 0.597 175.212 174.600 0.024 0.000 1.074 297 S CA 0.913 59.125 58.200 0.020 0.000 1.026 297 S CB -2.429 60.783 63.200 0.019 0.000 0.908 297 S HN 1.674 nan 8.310 nan 0.000 0.479 298 V N -2.498 117.432 119.914 0.026 0.000 3.006 298 V HA 0.805 4.925 4.120 0.000 0.000 0.357 298 V C -0.261 175.851 176.094 0.031 0.000 1.377 298 V CA -0.346 61.974 62.300 0.034 0.000 1.198 298 V CB 0.853 32.701 31.823 0.042 0.000 1.216 298 V HN 0.379 nan 8.190 nan 0.000 0.520 299 L N 0.763 122.000 121.223 0.023 0.000 2.751 299 L HA 0.768 5.108 4.340 0.000 0.000 0.261 299 L C 0.127 177.006 176.870 0.015 0.000 0.927 299 L CA 0.126 54.977 54.840 0.018 0.000 0.968 299 L CB 1.620 43.688 42.059 0.015 0.000 1.432 299 L HN 0.512 nan 8.230 nan 0.000 0.439 300 R N 0.000 120.508 120.500 0.014 0.000 2.786 300 R HA 0.000 4.340 4.340 0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.012 0.000 0.921 300 R CB 0.000 30.306 30.300 0.011 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535