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_D 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 0.000 175.804 175.800 0.007 0.000 0.967 6 F CA 0.000 58.004 58.000 0.007 0.000 1.383 6 F CB 0.000 39.008 39.000 0.013 0.000 1.145 7 D N 5.565 125.632 120.400 -0.556 0.000 2.441 7 D HA 0.299 4.939 4.640 0.000 0.000 0.221 7 D C 0.975 176.921 176.300 -0.590 0.000 1.156 7 D CA 0.094 53.852 54.000 -0.404 0.000 0.896 7 D CB 1.475 42.116 40.800 -0.265 0.000 1.028 7 D HN 0.334 nan 8.370 nan 0.000 0.509 8 V N 4.164 123.878 119.914 -0.334 0.000 2.295 8 V HA -0.255 3.865 4.120 0.000 0.000 0.246 8 V C 2.515 178.569 176.094 -0.066 0.000 1.049 8 V CA 2.095 64.322 62.300 -0.121 0.000 1.024 8 V CB -0.823 31.095 31.823 0.158 0.000 0.648 8 V HN 0.655 nan 8.190 nan 0.000 0.447 9 A N 0.209 122.986 122.820 -0.072 0.000 1.865 9 A HA -0.192 4.128 4.320 0.000 0.000 0.217 9 A C 2.432 179.967 177.584 -0.081 0.000 1.191 9 A CA 2.501 54.508 52.037 -0.051 0.000 0.623 9 A CB -0.927 18.031 19.000 -0.071 0.000 0.826 9 A HN 0.601 nan 8.150 nan 0.000 0.444 10 A N -1.242 121.494 122.820 -0.140 0.000 1.930 10 A HA -0.098 4.222 4.320 0.000 0.000 0.217 10 A C 2.268 179.748 177.584 -0.173 0.000 1.175 10 A CA 1.419 53.366 52.037 -0.151 0.000 0.627 10 A CB -0.334 18.566 19.000 -0.166 0.000 0.815 10 A HN 0.398 nan 8.150 nan 0.000 0.443 11 R N -0.875 119.484 120.500 -0.236 0.000 2.112 11 R HA 0.224 4.564 4.340 0.000 0.000 0.216 11 R C 1.759 178.009 176.300 -0.083 0.000 1.080 11 R CA 0.855 56.828 56.100 -0.212 0.000 0.996 11 R CB -0.365 29.692 30.300 -0.405 0.000 0.902 11 R HN 0.548 nan 8.270 nan 0.000 0.449 12 L N -1.311 119.891 121.223 -0.036 0.000 2.500 12 L HA 0.278 4.618 4.340 0.000 0.000 0.219 12 L C 0.913 177.766 176.870 -0.029 0.000 1.057 12 L CA 0.450 55.285 54.840 -0.008 0.000 0.854 12 L CB 0.114 42.186 42.059 0.021 0.000 1.078 12 L HN 0.290 nan 8.230 nan 0.000 0.480 13 G N 0.450 109.258 108.800 0.014 0.000 2.498 13 G HA2 -0.172 3.788 3.960 0.000 0.000 0.651 13 G HA3 -0.172 3.788 3.960 0.000 0.000 0.651 13 G C 0.221 175.190 174.900 0.115 0.000 1.284 13 G CA -0.036 45.074 45.100 0.016 0.000 0.950 13 G HN 0.103 nan 8.290 nan 0.000 0.511 14 T N -3.124 111.458 114.554 0.045 0.000 3.115 14 T HA 0.524 4.875 4.350 0.000 0.000 0.256 14 T C 0.504 175.160 174.700 -0.073 0.000 0.970 14 T CA 1.124 63.221 62.100 -0.004 0.000 1.010 14 T CB 0.330 69.133 68.868 -0.108 0.000 1.151 14 T HN 1.554 nan 8.240 nan 0.000 0.479 15 L N 2.347 123.533 121.223 -0.062 0.000 2.316 15 L HA 0.745 5.085 4.340 0.000 0.000 0.280 15 L C -1.811 175.056 176.870 -0.005 0.000 1.006 15 L CA -1.228 53.593 54.840 -0.031 0.000 0.836 15 L CB 0.955 42.998 42.059 -0.026 0.000 1.221 15 L HN 0.180 nan 8.230 nan 0.000 0.418 16 L N 3.837 125.066 121.223 0.010 0.000 2.346 16 L HA 0.657 4.997 4.340 0.000 0.000 0.274 16 L C 0.354 177.194 176.870 -0.049 0.000 1.007 16 L CA -0.224 54.589 54.840 -0.045 0.000 0.818 16 L CB 2.154 44.150 42.059 -0.106 0.000 1.284 16 L HN 0.472 nan 8.230 nan 0.000 0.424 17 T N 1.532 116.025 114.554 -0.101 0.000 2.837 17 T HA 0.550 4.900 4.350 0.000 0.000 0.285 17 T C 0.208 174.820 174.700 -0.147 0.000 0.984 17 T CA -0.483 61.512 62.100 -0.174 0.000 1.049 17 T CB 1.323 69.990 68.868 -0.335 0.000 0.947 17 T HN 0.670 nan 8.240 nan 0.000 0.472 18 A N 5.026 127.782 122.820 -0.108 0.000 2.671 18 A HA 0.374 4.694 4.320 0.000 0.000 0.306 18 A C 0.448 178.054 177.584 0.037 0.000 1.473 18 A CA -0.354 51.652 52.037 -0.052 0.000 1.155 18 A CB -0.547 18.428 19.000 -0.041 0.000 1.123 18 A HN 0.902 nan 8.150 nan 0.000 0.545 19 M N 3.532 123.135 119.600 0.005 0.000 2.238 19 M HA 0.252 4.732 4.480 0.000 0.000 0.347 19 M C 0.426 176.842 176.300 0.194 0.000 1.173 19 M CA -0.219 55.148 55.300 0.112 0.000 1.147 19 M CB 0.727 33.340 32.600 0.022 0.000 1.547 19 M HN 0.611 nan 8.290 nan 0.000 0.455 20 V N 2.227 122.332 119.914 0.319 0.000 3.096 20 V HA 0.215 4.335 4.120 0.000 0.000 0.306 20 V C 0.075 176.114 176.094 -0.091 0.000 1.088 20 V CA -0.437 61.857 62.300 -0.010 0.000 1.129 20 V CB 0.452 32.169 31.823 -0.176 0.000 1.014 20 V HN 0.844 nan 8.190 nan 0.000 0.486 21 T N 5.445 119.863 114.554 -0.227 0.000 2.762 21 T HA 0.408 4.758 4.350 0.000 0.000 0.303 21 T C -2.490 171.773 174.700 -0.728 0.000 0.977 21 T CA -0.804 61.063 62.100 -0.388 0.000 0.961 21 T CB 0.910 69.553 68.868 -0.375 0.000 0.944 21 T HN 0.697 nan 8.240 nan 0.000 0.481 22 P HA 0.264 nan 4.420 nan 0.000 0.267 22 P C -0.834 176.142 177.300 -0.539 0.000 1.205 22 P CA -0.114 62.737 63.100 -0.415 0.000 0.765 22 P CB 0.233 31.824 31.700 -0.183 0.000 0.828 23 F N 0.254 120.198 119.950 -0.009 0.000 2.522 23 F HA 0.382 4.909 4.527 0.000 0.000 0.324 23 F C 1.143 176.938 175.800 -0.009 0.000 1.077 23 F CA -0.780 57.215 58.000 -0.008 0.000 0.944 23 F CB 1.318 40.312 39.000 -0.010 0.000 1.175 23 F HN 0.144 nan 8.300 nan 0.000 0.468 24 S N 0.746 116.558 115.700 0.186 0.000 2.626 24 S HA 0.158 4.628 4.470 0.000 0.000 0.257 24 S C 1.446 176.099 174.600 0.088 0.000 1.288 24 S CA -0.017 58.242 58.200 0.097 0.000 0.980 24 S CB 0.835 64.077 63.200 0.070 0.000 0.975 24 S HN 0.939 nan 8.310 nan 0.000 0.577 25 G N 1.072 109.902 108.800 0.051 0.000 2.432 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 25 G C 0.888 175.805 174.900 0.028 0.000 1.135 25 G CA 0.988 46.111 45.100 0.037 0.000 0.767 25 G HN 0.831 nan 8.290 nan 0.000 0.550 26 D N -0.484 119.932 120.400 0.025 0.000 2.349 26 D HA 0.202 4.842 4.640 0.000 0.000 0.224 26 D C 1.702 177.999 176.300 -0.004 0.000 1.029 26 D CA 0.849 54.854 54.000 0.009 0.000 0.879 26 D CB -0.431 40.372 40.800 0.006 0.000 0.906 26 D HN 0.505 nan 8.370 nan 0.000 0.528 27 G N -0.013 108.797 108.800 0.017 0.000 2.213 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 27 G C 0.388 175.248 174.900 -0.067 0.000 0.991 27 G CA 0.323 45.395 45.100 -0.047 0.000 0.629 27 G HN 0.801 nan 8.290 nan 0.000 0.517 28 S N 0.431 116.154 115.700 0.038 0.000 2.617 28 S HA 0.698 5.168 4.470 0.000 0.000 0.269 28 S C 0.420 175.162 174.600 0.236 0.000 1.292 28 S CA -0.339 57.904 58.200 0.071 0.000 1.010 28 S CB 2.160 65.388 63.200 0.045 0.000 0.944 28 S HN 1.467 nan 8.310 nan 0.000 0.536 29 L N 1.752 123.128 121.223 0.255 0.000 2.578 29 L HA 0.204 4.544 4.340 0.000 0.000 0.279 29 L C -0.179 176.773 176.870 0.138 0.000 1.227 29 L CA 0.925 55.930 54.840 0.275 0.000 0.900 29 L CB -0.168 41.999 42.059 0.180 0.000 1.144 29 L HN 0.842 nan 8.230 nan 0.000 0.496 30 D N 2.600 123.045 120.400 0.076 0.000 2.462 30 D HA 0.176 4.816 4.640 0.000 0.000 0.249 30 D C 1.033 177.331 176.300 -0.004 0.000 1.117 30 D CA 0.288 54.305 54.000 0.028 0.000 0.900 30 D CB 0.943 41.752 40.800 0.015 0.000 1.039 30 D HN 0.732 nan 8.370 nan 0.000 0.516 31 T N 0.139 114.698 114.554 0.007 0.000 2.985 31 T HA 0.032 4.382 4.350 0.000 0.000 0.266 31 T C 1.815 176.513 174.700 -0.005 0.000 1.076 31 T CA 0.746 62.846 62.100 -0.002 0.000 1.135 31 T CB 0.081 68.953 68.868 0.007 0.000 0.890 31 T HN 0.208 nan 8.240 nan 0.000 0.480 32 A N 1.704 124.523 122.820 -0.001 0.000 1.897 32 A HA 0.026 4.346 4.320 0.000 0.000 0.215 32 A C 2.580 180.161 177.584 -0.006 0.000 1.181 32 A CA 1.831 53.867 52.037 -0.001 0.000 0.620 32 A CB -1.325 17.677 19.000 0.002 0.000 0.821 32 A HN 0.513 nan 8.150 nan 0.000 0.443 33 T N 0.235 114.781 114.554 -0.014 0.000 2.821 33 T HA 0.051 4.401 4.350 0.000 0.000 0.267 33 T C 2.221 176.906 174.700 -0.025 0.000 1.046 33 T CA 1.282 63.368 62.100 -0.022 0.000 1.139 33 T CB -0.387 68.462 68.868 -0.033 0.000 0.871 33 T HN 0.572 nan 8.240 nan 0.000 0.454 34 A N 1.683 124.484 122.820 -0.031 0.000 1.883 34 A HA 0.033 4.353 4.320 0.000 0.000 0.217 34 A C 2.643 180.222 177.584 -0.009 0.000 1.186 34 A CA 2.009 54.029 52.037 -0.029 0.000 0.624 34 A CB -1.175 17.803 19.000 -0.037 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 A N -0.917 121.900 122.820 -0.004 0.000 1.933 35 A HA -0.146 4.174 4.320 0.000 0.000 0.218 35 A C 2.289 179.882 177.584 0.014 0.000 1.175 35 A CA 1.597 53.637 52.037 0.005 0.000 0.628 35 A CB -0.481 18.521 19.000 0.004 0.000 0.814 35 A HN 0.466 nan 8.150 nan 0.000 0.444 36 R N -0.593 119.915 120.500 0.012 0.000 2.090 36 R HA -0.087 4.253 4.340 0.000 0.000 0.228 36 R C 2.018 178.346 176.300 0.047 0.000 1.110 36 R CA 1.623 57.737 56.100 0.023 0.000 0.973 36 R CB -0.548 29.755 30.300 0.005 0.000 0.869 36 R HN 0.470 nan 8.270 nan 0.000 0.440 37 L N 0.996 122.239 121.223 0.033 0.000 2.027 37 L HA -0.034 4.306 4.340 0.000 0.000 0.206 37 L C 2.341 179.265 176.870 0.091 0.000 1.074 37 L CA 2.158 57.037 54.840 0.066 0.000 0.745 37 L CB -0.871 41.214 42.059 0.042 0.000 0.898 37 L HN 0.180 nan 8.230 nan 0.000 0.433 38 A N -0.223 122.624 122.820 0.045 0.000 1.873 38 A HA -0.273 4.047 4.320 0.000 0.000 0.218 38 A C 2.168 179.771 177.584 0.031 0.000 1.193 38 A CA 2.066 54.119 52.037 0.026 0.000 0.629 38 A CB -0.970 18.036 19.000 0.010 0.000 0.826 38 A HN 0.628 nan 8.150 nan 0.000 0.447 39 N N -1.004 117.720 118.700 0.041 0.000 2.061 39 N HA -0.224 4.516 4.740 0.000 0.000 0.193 39 N C 1.688 177.227 175.510 0.047 0.000 1.030 39 N CA 1.951 55.023 53.050 0.037 0.000 0.856 39 N CB -0.655 37.855 38.487 0.039 0.000 1.023 39 N HN 0.826 nan 8.380 nan 0.000 0.424 40 H N 0.912 119.979 119.070 -0.005 0.000 2.319 40 H HA 0.033 4.589 4.556 0.000 0.000 0.299 40 H C 2.203 177.527 175.328 -0.007 0.000 1.092 40 H CA 1.539 57.586 56.048 -0.002 0.000 1.302 40 H CB -0.398 29.366 29.762 0.004 0.000 1.373 40 H HN 0.104 nan 8.280 nan 0.000 0.497 41 L N -0.549 120.651 121.223 -0.039 0.000 2.083 41 L HA -0.137 4.203 4.340 0.000 0.000 0.209 41 L C 2.529 179.330 176.870 -0.115 0.000 1.083 41 L CA 0.939 55.715 54.840 -0.107 0.000 0.752 41 L CB -0.281 41.754 42.059 -0.041 0.000 0.899 41 L HN 0.234 nan 8.230 nan 0.000 0.433 42 V N -0.568 119.303 119.914 -0.072 0.000 2.453 42 V HA -0.228 3.892 4.120 0.000 0.000 0.247 42 V C 1.972 178.021 176.094 -0.075 0.000 1.048 42 V CA 1.604 63.869 62.300 -0.059 0.000 1.049 42 V CB -0.449 31.355 31.823 -0.033 0.000 0.672 42 V HN 0.393 nan 8.190 nan 0.000 0.457 43 D N -0.371 119.976 120.400 -0.089 0.000 2.218 43 D HA -0.131 4.509 4.640 0.000 0.000 0.204 43 D C 2.178 178.406 176.300 -0.121 0.000 0.976 43 D CA 0.835 54.782 54.000 -0.088 0.000 0.853 43 D CB -0.146 40.608 40.800 -0.077 0.000 0.939 43 D HN 0.347 nan 8.370 nan 0.000 0.481 44 Q N -0.769 118.917 119.800 -0.191 0.000 2.444 44 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 44 Q C 1.335 177.277 176.000 -0.097 0.000 0.948 44 Q CA 0.719 56.413 55.803 -0.181 0.000 0.946 44 Q CB 0.916 29.482 28.738 -0.286 0.000 1.027 44 Q HN 0.410 nan 8.270 nan 0.000 0.513 45 G N -0.550 108.203 108.800 -0.078 0.000 2.296 45 G HA2 -0.203 3.757 3.960 0.000 0.000 0.188 45 G HA3 -0.203 3.757 3.960 0.000 0.000 0.188 45 G C 0.221 175.095 174.900 -0.043 0.000 1.000 45 G CA -0.229 44.843 45.100 -0.048 0.000 0.672 45 G HN 0.300 nan 8.290 nan 0.000 0.483 46 C N 2.746 122.014 119.300 -0.053 0.000 2.648 46 C HA 0.459 4.919 4.460 0.000 0.000 0.419 46 C C 1.414 176.377 174.990 -0.045 0.000 1.352 46 C CA 0.762 59.753 59.018 -0.046 0.000 1.816 46 C CB 0.626 28.331 27.740 -0.058 0.000 2.598 46 C HN 0.607 nan 8.230 nan 0.000 0.598 47 D N 0.839 121.214 120.400 -0.042 0.000 2.398 47 D HA 0.259 4.899 4.640 0.000 0.000 0.210 47 D C 0.545 176.820 176.300 -0.042 0.000 1.094 47 D CA 0.108 54.082 54.000 -0.043 0.000 0.839 47 D CB 0.241 41.014 40.800 -0.046 0.000 0.963 47 D HN 0.664 nan 8.370 nan 0.000 0.506 48 G N -0.403 108.373 108.800 -0.041 0.000 2.690 48 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 48 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 48 G C -1.796 173.074 174.900 -0.050 0.000 1.403 48 G CA -0.881 44.194 45.100 -0.041 0.000 0.864 48 G HN 0.099 nan 8.290 nan 0.000 0.480 49 L N 0.029 121.225 121.223 -0.045 0.000 2.445 49 L HA 0.554 4.894 4.340 0.000 0.000 0.262 49 L C -0.723 176.106 176.870 -0.069 0.000 0.974 49 L CA -1.139 53.664 54.840 -0.061 0.000 0.822 49 L CB 2.629 44.661 42.059 -0.045 0.000 1.339 49 L HN 0.301 nan 8.230 nan 0.000 0.409 50 V N 3.043 122.904 119.914 -0.088 0.000 2.370 50 V HA 0.398 4.518 4.120 0.000 0.000 0.283 50 V C -0.029 176.030 176.094 -0.058 0.000 1.023 50 V CA -0.694 61.553 62.300 -0.089 0.000 0.857 50 V CB 1.793 33.537 31.823 -0.132 0.000 0.985 50 V HN 0.480 nan 8.190 nan 0.000 0.443 51 V N 2.059 121.946 119.914 -0.044 0.000 2.532 51 V HA 0.665 4.785 4.120 0.000 0.000 0.295 51 V C 0.523 176.607 176.094 -0.015 0.000 1.041 51 V CA -0.572 61.712 62.300 -0.027 0.000 0.926 51 V CB 1.219 33.026 31.823 -0.026 0.000 0.992 51 V HN 0.948 nan 8.190 nan 0.000 0.457 52 S N 1.904 117.603 115.700 -0.001 0.000 3.628 52 S HA -0.123 4.347 4.470 0.000 0.000 0.373 52 S C 0.756 175.369 174.600 0.020 0.000 0.968 52 S CA 0.682 58.892 58.200 0.016 0.000 1.215 52 S CB -1.598 61.617 63.200 0.024 0.000 0.912 52 S HN 1.792 nan 8.310 nan 0.000 0.495 53 G N 1.022 109.830 108.800 0.013 0.000 2.509 53 G HA2 0.476 4.436 3.960 0.000 0.000 0.269 53 G HA3 0.476 4.436 3.960 0.000 0.000 0.269 53 G C 0.964 175.898 174.900 0.057 0.000 1.416 53 G CA 0.224 45.339 45.100 0.026 0.000 1.052 53 G HN 0.393 nan 8.290 nan 0.000 0.542 54 T N 0.197 114.812 114.554 0.102 0.000 2.684 54 T HA -0.142 4.208 4.350 0.000 0.000 0.267 54 T C 2.562 177.289 174.700 0.046 0.000 1.036 54 T CA 2.073 64.221 62.100 0.080 0.000 1.148 54 T CB -0.570 68.380 68.868 0.136 0.000 0.863 54 T HN 0.415 nan 8.240 nan 0.000 0.436 55 T N 1.120 115.706 114.554 0.052 0.000 2.881 55 T HA 0.011 4.361 4.350 0.000 0.000 0.270 55 T C 1.943 176.658 174.700 0.025 0.000 1.068 55 T CA 1.103 63.229 62.100 0.043 0.000 1.131 55 T CB -0.473 68.447 68.868 0.087 0.000 0.871 55 T HN 0.525 nan 8.240 nan 0.000 0.479 56 G N 0.650 109.467 108.800 0.029 0.000 3.262 56 G HA2 0.174 4.134 3.960 0.000 0.000 0.228 56 G HA3 0.174 4.134 3.960 0.000 0.000 0.228 56 G C 0.083 175.005 174.900 0.037 0.000 1.197 56 G CA -0.328 44.779 45.100 0.012 0.000 0.819 56 G HN 0.563 nan 8.290 nan 0.000 0.531 57 E N -0.040 120.191 120.200 0.050 0.000 2.360 57 E HA -0.293 4.057 4.350 0.000 0.000 0.238 57 E C 1.891 178.539 176.600 0.081 0.000 1.186 57 E CA 0.244 56.695 56.400 0.085 0.000 0.719 57 E CB -1.548 28.268 29.700 0.193 0.000 1.236 57 E HN 0.656 nan 8.360 nan 0.000 0.386 58 S N -1.027 114.700 115.700 0.045 0.000 2.400 58 S HA -0.182 4.288 4.470 0.000 0.000 0.234 58 S C -0.671 173.943 174.600 0.023 0.000 1.049 58 S CA 1.401 59.625 58.200 0.039 0.000 1.039 58 S CB -0.740 62.479 63.200 0.031 0.000 0.856 58 S HN 0.220 nan 8.310 nan 0.000 0.465 59 P HA 0.046 nan 4.420 nan 0.000 0.223 59 P C 1.190 178.479 177.300 -0.017 0.000 1.151 59 P CA 1.516 64.586 63.100 -0.050 0.000 0.787 59 P CB -0.243 31.389 31.700 -0.114 0.000 0.788 60 T N -6.137 108.421 114.554 0.007 0.000 3.084 60 T HA 0.162 4.512 4.350 0.000 0.000 0.270 60 T C 0.519 175.212 174.700 -0.012 0.000 1.008 60 T CA -0.251 61.839 62.100 -0.017 0.000 0.900 60 T CB -0.735 68.105 68.868 -0.047 0.000 1.084 60 T HN 0.049 nan 8.240 nan 0.000 0.538 61 T N 0.850 115.434 114.554 0.051 0.000 2.925 61 T HA 0.628 4.978 4.350 0.000 0.000 0.285 61 T C 0.312 175.049 174.700 0.063 0.000 1.021 61 T CA -0.531 61.613 62.100 0.073 0.000 1.042 61 T CB 1.584 70.543 68.868 0.151 0.000 1.037 61 T HN 0.311 nan 8.240 nan 0.000 0.481 62 T N -0.315 114.272 114.554 0.056 0.000 2.816 62 T HA 0.264 4.614 4.350 0.000 0.000 0.282 62 T C 0.616 175.365 174.700 0.081 0.000 0.993 62 T CA -0.573 61.562 62.100 0.058 0.000 0.994 62 T CB 0.376 69.266 68.868 0.037 0.000 1.025 62 T HN 0.504 nan 8.240 nan 0.000 0.529 63 D N 1.291 121.750 120.400 0.098 0.000 2.133 63 D HA -0.036 4.604 4.640 0.000 0.000 0.195 63 D C 2.318 178.658 176.300 0.067 0.000 0.997 63 D CA 1.817 55.880 54.000 0.105 0.000 0.840 63 D CB -0.964 39.914 40.800 0.130 0.000 0.947 63 D HN 0.809 nan 8.370 nan 0.000 0.452 64 G N 0.734 109.567 108.800 0.054 0.000 2.446 64 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 64 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 64 G C 1.500 176.427 174.900 0.044 0.000 1.168 64 G CA 0.683 45.808 45.100 0.041 0.000 0.771 64 G HN 0.308 nan 8.290 nan 0.000 0.551 65 E N 0.341 120.574 120.200 0.055 0.000 2.077 65 E HA -0.112 4.238 4.350 0.000 0.000 0.193 65 E C 2.543 179.181 176.600 0.064 0.000 0.989 65 E CA 0.943 57.386 56.400 0.071 0.000 0.800 65 E CB -0.085 29.675 29.700 0.100 0.000 0.746 65 E HN 0.392 nan 8.360 nan 0.000 0.452 66 K N 0.423 120.859 120.400 0.060 0.000 2.002 66 K HA -0.121 4.199 4.320 0.000 0.000 0.209 66 K C 2.163 178.779 176.600 0.026 0.000 1.048 66 K CA 0.928 57.242 56.287 0.045 0.000 0.930 66 K CB -0.050 32.477 32.500 0.046 0.000 0.714 66 K HN 0.065 nan 8.250 nan 0.000 0.438 67 I N 1.674 122.259 120.570 0.026 0.000 2.208 67 I HA -0.254 3.916 4.170 0.000 0.000 0.245 67 I C 2.388 178.511 176.117 0.009 0.000 1.097 67 I CA 1.534 62.842 61.300 0.013 0.000 1.363 67 I CB -0.973 37.037 38.000 0.016 0.000 1.051 67 I HN 0.333 nan 8.210 nan 0.000 0.413 68 E N 0.802 121.013 120.200 0.018 0.000 2.077 68 E HA -0.262 4.088 4.350 0.000 0.000 0.193 68 E C 2.289 178.896 176.600 0.011 0.000 0.989 68 E CA 1.184 57.594 56.400 0.017 0.000 0.800 68 E CB -0.056 29.660 29.700 0.027 0.000 0.746 68 E HN 0.304 nan 8.360 nan 0.000 0.452 69 L N 0.830 122.061 121.223 0.014 0.000 2.017 69 L HA -0.136 4.204 4.340 0.000 0.000 0.208 69 L C 2.295 179.160 176.870 -0.009 0.000 1.073 69 L CA 1.467 56.309 54.840 0.003 0.000 0.745 69 L CB -0.724 41.338 42.059 0.005 0.000 0.894 69 L HN 0.292 nan 8.230 nan 0.000 0.432 70 L N -0.003 121.213 121.223 -0.011 0.000 2.012 70 L HA -0.233 4.107 4.340 0.000 0.000 0.210 70 L C 2.736 179.586 176.870 -0.034 0.000 1.073 70 L CA 2.043 56.866 54.840 -0.028 0.000 0.748 70 L CB -0.852 41.189 42.059 -0.031 0.000 0.891 70 L HN 0.370 nan 8.230 nan 0.000 0.431 71 R N -0.743 119.744 120.500 -0.023 0.000 2.103 71 R HA -0.198 4.142 4.340 0.000 0.000 0.242 71 R C 2.108 178.398 176.300 -0.017 0.000 1.142 71 R CA 1.585 57.672 56.100 -0.021 0.000 0.960 71 R CB -0.414 29.880 30.300 -0.010 0.000 0.858 71 R HN 0.583 nan 8.270 nan 0.000 0.439 72 A N -0.152 122.661 122.820 -0.011 0.000 1.929 72 A HA -0.060 4.260 4.320 0.000 0.000 0.216 72 A C 2.224 179.803 177.584 -0.009 0.000 1.176 72 A CA 1.210 53.242 52.037 -0.007 0.000 0.628 72 A CB -0.285 18.712 19.000 -0.004 0.000 0.816 72 A HN 0.208 nan 8.150 nan 0.000 0.444 73 V N 0.110 120.015 119.914 -0.015 0.000 2.358 73 V HA -0.222 3.898 4.120 0.000 0.000 0.246 73 V C 2.540 178.625 176.094 -0.014 0.000 1.047 73 V CA 1.761 64.053 62.300 -0.014 0.000 1.035 73 V CB -0.769 31.042 31.823 -0.019 0.000 0.658 73 V HN 0.552 nan 8.190 nan 0.000 0.452 74 L N 0.012 121.216 121.223 -0.031 0.000 2.042 74 L HA -0.228 4.112 4.340 0.000 0.000 0.210 74 L C 2.659 179.525 176.870 -0.008 0.000 1.076 74 L CA 2.034 56.851 54.840 -0.038 0.000 0.749 74 L CB -0.484 41.524 42.059 -0.084 0.000 0.893 74 L HN 0.417 nan 8.230 nan 0.000 0.432 75 E N 0.376 120.571 120.200 -0.008 0.000 2.051 75 E HA -0.214 4.136 4.350 0.000 0.000 0.192 75 E C 2.095 178.699 176.600 0.007 0.000 0.991 75 E CA 1.565 57.965 56.400 0.001 0.000 0.799 75 E CB -0.125 29.575 29.700 -0.000 0.000 0.748 75 E HN 0.362 nan 8.360 nan 0.000 0.449 76 A N 0.041 122.865 122.820 0.006 0.000 1.877 76 A HA -0.118 4.202 4.320 0.000 0.000 0.216 76 A C 2.270 179.862 177.584 0.013 0.000 1.186 76 A CA 2.612 54.655 52.037 0.009 0.000 0.620 76 A CB -0.459 18.546 19.000 0.008 0.000 0.822 76 A HN 0.578 nan 8.150 nan 0.000 0.443 77 V N -4.605 115.320 119.914 0.018 0.000 3.426 77 V HA 0.406 4.526 4.120 0.000 0.000 0.279 77 V C 1.899 178.022 176.094 0.048 0.000 1.544 77 V CA 0.854 63.168 62.300 0.024 0.000 1.017 77 V CB -0.625 31.208 31.823 0.016 0.000 0.821 77 V HN 0.429 nan 8.190 nan 0.000 0.432 78 G N 1.101 109.944 108.800 0.072 0.000 2.550 78 G HA2 -0.287 3.673 3.960 0.000 0.000 0.222 78 G HA3 -0.287 3.673 3.960 0.000 0.000 0.222 78 G C 1.036 176.021 174.900 0.142 0.000 1.113 78 G CA 1.605 46.805 45.100 0.168 0.000 0.748 78 G HN 0.545 nan 8.290 nan 0.000 0.585 79 D N 0.026 120.465 120.400 0.065 0.000 2.224 79 D HA -0.031 4.609 4.640 0.000 0.000 0.205 79 D C 2.550 178.850 176.300 0.001 0.000 0.965 79 D CA 0.962 54.980 54.000 0.031 0.000 0.852 79 D CB -0.037 40.775 40.800 0.019 0.000 0.947 79 D HN 0.651 nan 8.370 nan 0.000 0.494 80 R N -0.651 119.849 120.500 0.000 0.000 2.509 80 R HA 0.606 4.946 4.340 0.000 0.000 0.297 80 R C 0.031 176.314 176.300 -0.029 0.000 0.951 80 R CA -0.263 55.825 56.100 -0.020 0.000 1.103 80 R CB 0.954 31.245 30.300 -0.016 0.000 1.283 80 R HN -0.046 nan 8.270 nan 0.000 0.534 81 A N 1.370 124.181 122.820 -0.016 0.000 2.587 81 A HA 0.675 4.995 4.320 0.000 0.000 0.293 81 A C -1.194 176.388 177.584 -0.003 0.000 1.087 81 A CA -1.080 50.945 52.037 -0.020 0.000 0.692 81 A CB 1.394 20.392 19.000 -0.004 0.000 1.291 81 A HN 0.095 nan 8.150 nan 0.000 0.407 82 R N 0.571 121.058 120.500 -0.021 0.000 2.308 82 R HA 0.486 4.826 4.340 0.000 0.000 0.305 82 R C -0.953 175.463 176.300 0.193 0.000 1.053 82 R CA -0.507 55.624 56.100 0.052 0.000 0.957 82 R CB 0.730 31.001 30.300 -0.049 0.000 1.022 82 R HN 0.381 nan 8.270 nan 0.000 0.461 83 V N 5.428 125.597 119.914 0.424 0.000 2.334 83 V HA 0.305 4.425 4.120 0.000 0.000 0.281 83 V C 0.137 176.241 176.094 0.017 0.000 1.016 83 V CA -0.730 61.626 62.300 0.094 0.000 0.832 83 V CB 1.355 33.161 31.823 -0.027 0.000 0.999 83 V HN 0.470 nan 8.190 nan 0.000 0.439 84 I N 4.029 124.591 120.570 -0.014 0.000 2.359 84 I HA 0.684 4.854 4.170 0.000 0.000 0.294 84 I C 0.522 176.608 176.117 -0.052 0.000 0.987 84 I CA -0.613 60.664 61.300 -0.039 0.000 1.225 84 I CB 1.576 39.526 38.000 -0.083 0.000 1.366 84 I HN 0.629 nan 8.210 nan 0.000 0.466 85 A N 4.529 127.322 122.820 -0.045 0.000 2.304 85 A HA 0.723 5.043 4.320 0.000 0.000 0.323 85 A C 0.445 178.013 177.584 -0.026 0.000 1.195 85 A CA -0.529 51.486 52.037 -0.036 0.000 0.826 85 A CB 0.841 19.820 19.000 -0.034 0.000 1.184 85 A HN 0.863 nan 8.150 nan 0.000 0.496 86 G N 0.441 109.233 108.800 -0.014 0.000 2.343 86 G HA2 0.495 4.455 3.960 0.000 0.000 0.254 86 G HA3 0.495 4.455 3.960 0.000 0.000 0.254 86 G C 0.584 175.493 174.900 0.014 0.000 1.277 86 G CA 0.454 45.562 45.100 0.014 0.000 0.909 86 G HN 1.478 nan 8.290 nan 0.000 0.502 87 A N 2.286 125.121 122.820 0.025 0.000 2.427 87 A HA 0.617 4.937 4.320 0.000 0.000 0.225 87 A C 1.269 178.850 177.584 -0.004 0.000 1.257 87 A CA 0.664 52.697 52.037 -0.007 0.000 0.985 87 A CB 0.349 19.338 19.000 -0.018 0.000 1.136 87 A HN 1.065 nan 8.150 nan 0.000 0.538 88 G N 0.334 109.180 108.800 0.076 0.000 2.377 88 G HA2 0.493 4.453 3.960 0.000 0.000 0.299 88 G HA3 0.493 4.453 3.960 0.000 0.000 0.299 88 G C 0.054 175.033 174.900 0.131 0.000 1.150 88 G CA 0.565 45.740 45.100 0.127 0.000 0.847 88 G HN 0.541 nan 8.290 nan 0.000 0.501 89 T N -1.718 112.889 114.554 0.090 0.000 2.693 89 T HA 0.389 4.739 4.350 0.000 0.000 0.278 89 T C 0.558 175.137 174.700 -0.202 0.000 0.994 89 T CA -0.574 61.548 62.100 0.037 0.000 1.033 89 T CB 1.134 70.071 68.868 0.115 0.000 1.342 89 T HN 0.766 nan 8.240 nan 0.000 0.538 90 Y N 0.090 120.017 120.300 -0.622 0.000 2.496 90 Y HA 0.501 5.051 4.550 0.000 0.000 0.313 90 Y C -0.252 175.486 175.900 -0.271 0.000 1.184 90 Y CA -1.919 55.806 58.100 -0.624 0.000 1.275 90 Y CB -1.225 36.774 38.460 -0.767 0.000 1.103 90 Y HN 0.609 nan 8.280 nan 0.000 0.513 91 D N 0.125 120.626 120.400 0.170 0.000 2.476 91 D HA 0.202 4.842 4.640 0.000 0.000 0.251 91 D C 0.467 176.874 176.300 0.179 0.000 1.291 91 D CA -0.178 53.904 54.000 0.135 0.000 0.939 91 D CB 1.707 42.642 40.800 0.224 0.000 1.221 91 D HN 0.046 nan 8.370 nan 0.000 0.567 92 T N 1.918 116.574 114.554 0.170 0.000 2.720 92 T HA -0.115 4.235 4.350 0.000 0.000 0.268 92 T C 1.863 176.607 174.700 0.072 0.000 1.037 92 T CA 1.747 63.952 62.100 0.174 0.000 1.144 92 T CB -0.036 68.923 68.868 0.152 0.000 0.864 92 T HN 0.549 nan 8.240 nan 0.000 0.444 93 A N 0.879 123.747 122.820 0.080 0.000 1.933 93 A HA -0.186 4.134 4.320 0.000 0.000 0.218 93 A C 2.108 179.767 177.584 0.125 0.000 1.175 93 A CA 1.894 53.974 52.037 0.071 0.000 0.628 93 A CB -0.962 18.071 19.000 0.056 0.000 0.814 93 A HN 0.765 nan 8.150 nan 0.000 0.444 94 H N -0.748 118.347 119.070 0.041 0.000 2.357 94 H HA -0.063 4.493 4.556 0.000 0.000 0.301 94 H C 2.261 177.619 175.328 0.050 0.000 1.082 94 H CA 1.242 57.321 56.048 0.052 0.000 1.342 94 H CB 0.233 30.042 29.762 0.079 0.000 1.389 94 H HN 0.476 nan 8.280 nan 0.000 0.511 95 S N 0.565 116.258 115.700 -0.011 0.000 2.368 95 S HA -0.127 4.343 4.470 0.000 0.000 0.225 95 S C 2.235 176.791 174.600 -0.074 0.000 1.030 95 S CA 1.207 59.350 58.200 -0.094 0.000 0.999 95 S CB -0.165 63.027 63.200 -0.014 0.000 0.844 95 S HN 0.345 nan 8.310 nan 0.000 0.459 96 I N 1.337 121.880 120.570 -0.044 0.000 2.163 96 I HA -0.255 3.915 4.170 0.000 0.000 0.243 96 I C 2.644 178.756 176.117 -0.008 0.000 1.085 96 I CA 1.346 62.625 61.300 -0.036 0.000 1.347 96 I CB -0.322 37.665 38.000 -0.023 0.000 1.044 96 I HN 0.206 nan 8.210 nan 0.000 0.408 97 R N -0.042 120.474 120.500 0.027 0.000 2.096 97 R HA -0.179 4.161 4.340 0.000 0.000 0.235 97 R C 2.241 178.557 176.300 0.028 0.000 1.127 97 R CA 1.177 57.306 56.100 0.049 0.000 0.968 97 R CB -0.478 29.887 30.300 0.108 0.000 0.861 97 R HN 0.236 nan 8.270 nan 0.000 0.440 98 L N 0.748 121.963 121.223 -0.012 0.000 2.072 98 L HA -0.015 4.325 4.340 0.000 0.000 0.205 98 L C 2.302 179.154 176.870 -0.030 0.000 1.079 98 L CA 1.706 56.523 54.840 -0.038 0.000 0.752 98 L CB -0.825 41.147 42.059 -0.145 0.000 0.906 98 L HN 0.119 nan 8.230 nan 0.000 0.436 99 A N -0.550 122.248 122.820 -0.037 0.000 1.892 99 A HA -0.290 4.030 4.320 0.000 0.000 0.218 99 A C 2.346 179.920 177.584 -0.017 0.000 1.188 99 A CA 2.196 54.216 52.037 -0.029 0.000 0.631 99 A CB -0.538 18.440 19.000 -0.037 0.000 0.822 99 A HN 0.471 nan 8.150 nan 0.000 0.447 100 K N -0.510 119.883 120.400 -0.010 0.000 2.063 100 K HA -0.086 4.234 4.320 0.000 0.000 0.208 100 K C 2.295 178.895 176.600 -0.000 0.000 1.048 100 K CA 1.247 57.533 56.287 -0.002 0.000 0.928 100 K CB -0.338 32.165 32.500 0.004 0.000 0.713 100 K HN 0.462 nan 8.250 nan 0.000 0.442 101 A N 0.760 123.582 122.820 0.003 0.000 1.930 101 A HA -0.162 4.158 4.320 0.000 0.000 0.217 101 A C 2.357 179.938 177.584 -0.005 0.000 1.175 101 A CA 1.343 53.383 52.037 0.005 0.000 0.627 101 A CB -0.883 18.126 19.000 0.016 0.000 0.815 101 A HN 0.414 nan 8.150 nan 0.000 0.443 102 C N -1.058 118.235 119.300 -0.011 0.000 2.429 102 C HA 0.054 4.514 4.460 0.000 0.000 0.277 102 C C 3.319 178.293 174.990 -0.027 0.000 1.262 102 C CA 0.839 59.844 59.018 -0.022 0.000 1.733 102 C CB -1.267 26.458 27.740 -0.025 0.000 2.010 102 C HN 0.704 nan 8.230 nan 0.000 0.483 103 A N 0.387 123.196 122.820 -0.018 0.000 1.898 103 A HA 0.099 4.419 4.320 0.000 0.000 0.216 103 A C 2.336 179.913 177.584 -0.013 0.000 1.181 103 A CA 1.945 53.974 52.037 -0.014 0.000 0.620 103 A CB -0.843 18.155 19.000 -0.004 0.000 0.819 103 A HN 0.571 nan 8.150 nan 0.000 0.442 104 A N -0.697 122.117 122.820 -0.009 0.000 2.015 104 A HA -0.079 4.241 4.320 0.000 0.000 0.219 104 A C 1.889 179.465 177.584 -0.012 0.000 1.163 104 A CA 1.929 53.963 52.037 -0.006 0.000 0.646 104 A CB -0.324 18.676 19.000 -0.001 0.000 0.806 104 A HN 0.436 nan 8.150 nan 0.000 0.448 105 E N -0.920 119.268 120.200 -0.020 0.000 2.427 105 E HA 0.180 4.530 4.350 0.000 0.000 0.196 105 E C 1.123 177.693 176.600 -0.049 0.000 1.028 105 E CA 0.771 57.153 56.400 -0.029 0.000 0.864 105 E CB -0.257 29.425 29.700 -0.030 0.000 0.813 105 E HN 0.786 nan 8.360 nan 0.000 0.514 106 G N -0.609 108.158 108.800 -0.056 0.000 2.130 106 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 106 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 106 G C 0.343 175.134 174.900 -0.182 0.000 0.999 106 G CA 0.114 45.164 45.100 -0.084 0.000 0.686 106 G HN 0.561 nan 8.290 nan 0.000 0.515 107 A N -0.572 122.157 122.820 -0.150 0.000 2.531 107 A HA 0.494 4.814 4.320 0.000 0.000 0.236 107 A C 0.978 178.465 177.584 -0.162 0.000 1.062 107 A CA 1.282 53.204 52.037 -0.191 0.000 0.760 107 A CB 0.062 19.007 19.000 -0.091 0.000 0.995 107 A HN 0.700 nan 8.150 nan 0.000 0.501 108 H N 0.854 119.921 119.070 -0.004 0.000 2.535 108 H HA 0.327 4.883 4.556 0.000 0.000 0.273 108 H C 1.181 176.519 175.328 0.017 0.000 0.983 108 H CA 0.682 56.734 56.048 0.006 0.000 1.238 108 H CB 0.417 30.177 29.762 -0.004 0.000 1.412 108 H HN 0.891 nan 8.280 nan 0.000 0.562 109 G N -0.605 108.246 108.800 0.085 0.000 2.488 109 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 109 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 109 G C -2.016 172.883 174.900 -0.001 0.000 1.339 109 G CA -0.930 44.198 45.100 0.048 0.000 0.803 109 G HN 0.024 nan 8.290 nan 0.000 0.482 110 L N -0.286 120.927 121.223 -0.016 0.000 2.381 110 L HA 0.718 5.058 4.340 0.000 0.000 0.268 110 L C -1.096 175.751 176.870 -0.037 0.000 0.997 110 L CA -0.972 53.852 54.840 -0.025 0.000 0.818 110 L CB 2.287 44.334 42.059 -0.019 0.000 1.310 110 L HN 0.488 nan 8.230 nan 0.000 0.416 111 L N 3.248 124.454 121.223 -0.029 0.000 2.313 111 L HA 0.707 5.047 4.340 0.000 0.000 0.283 111 L C -1.032 175.885 176.870 0.079 0.000 1.013 111 L CA -0.279 54.549 54.840 -0.019 0.000 0.816 111 L CB 1.797 43.807 42.059 -0.080 0.000 1.236 111 L HN 0.302 nan 8.230 nan 0.000 0.419 112 V N 5.975 125.978 119.914 0.148 0.000 2.447 112 V HA 0.399 4.519 4.120 0.000 0.000 0.292 112 V C -0.146 176.193 176.094 0.408 0.000 1.021 112 V CA -0.777 61.678 62.300 0.259 0.000 0.850 112 V CB 1.628 33.614 31.823 0.273 0.000 1.005 112 V HN 0.579 nan 8.190 nan 0.000 0.426 113 V N 4.534 124.677 119.914 0.382 0.000 2.732 113 V HA 0.323 4.443 4.120 0.000 0.000 0.297 113 V C 0.889 177.172 176.094 0.315 0.000 1.060 113 V CA 0.231 62.711 62.300 0.300 0.000 1.038 113 V CB 1.996 33.920 31.823 0.168 0.000 1.003 113 V HN 1.015 nan 8.190 nan 0.000 0.481 114 T N 8.839 123.564 114.554 0.286 0.000 2.871 114 T HA 0.100 4.450 4.350 0.000 0.000 0.296 114 T C -2.469 172.201 174.700 -0.050 0.000 0.998 114 T CA -0.222 61.986 62.100 0.179 0.000 1.162 114 T CB 0.319 69.283 68.868 0.160 0.000 0.947 114 T HN 0.608 nan 8.240 nan 0.000 0.536 115 P HA 0.018 nan 4.420 nan 0.000 0.260 115 P C -0.663 176.506 177.300 -0.219 0.000 1.172 115 P CA 0.206 63.035 63.100 -0.452 0.000 0.760 115 P CB -0.071 31.276 31.700 -0.589 0.000 0.773 116 Y N 2.338 122.662 120.300 0.040 0.000 2.432 116 Y HA 0.420 4.970 4.550 0.000 0.000 0.322 116 Y C 1.549 177.611 175.900 0.271 0.000 1.246 116 Y CA -1.158 56.992 58.100 0.084 0.000 1.268 116 Y CB 0.135 38.607 38.460 0.020 0.000 1.276 116 Y HN 0.527 nan 8.280 nan 0.000 0.499 117 Y N 0.021 120.462 120.300 0.236 0.000 2.786 117 Y HA -0.435 4.115 4.550 0.000 0.000 0.482 117 Y C 1.820 177.775 175.900 0.093 0.000 1.231 117 Y CA 2.934 61.153 58.100 0.199 0.000 2.675 117 Y CB -1.850 36.817 38.460 0.344 0.000 0.944 117 Y HN 0.760 nan 8.280 nan 0.000 0.535 118 S N 1.332 117.012 115.700 -0.033 0.000 2.603 118 S HA 0.124 4.594 4.470 0.000 0.000 0.220 118 S C 0.551 175.052 174.600 -0.165 0.000 0.967 118 S CA 0.508 58.588 58.200 -0.201 0.000 0.920 118 S CB -0.365 62.757 63.200 -0.130 0.000 0.773 118 S HN 0.519 nan 8.310 nan 0.000 0.529 119 K N 1.547 121.880 120.400 -0.111 0.000 4.040 119 K HA -0.114 4.206 4.320 0.000 0.000 0.279 119 K C -2.615 173.935 176.600 -0.083 0.000 0.890 119 K CA 0.315 56.552 56.287 -0.083 0.000 0.782 119 K CB -1.668 30.784 32.500 -0.081 0.000 1.613 119 K HN 0.448 nan 8.250 nan 0.000 0.440 120 P HA 0.143 nan 4.420 nan 0.000 0.272 120 P C -2.134 175.134 177.300 -0.054 0.000 1.223 120 P CA -1.188 61.860 63.100 -0.086 0.000 0.784 120 P CB 0.071 31.698 31.700 -0.122 0.000 0.923 121 P HA 0.035 nan 4.420 nan 0.000 0.271 121 P C 0.923 178.221 177.300 -0.002 0.000 1.233 121 P CA -0.045 63.045 63.100 -0.016 0.000 0.789 121 P CB 0.679 32.372 31.700 -0.013 0.000 0.951 122 Q N 1.152 120.963 119.800 0.018 0.000 2.152 122 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 122 Q C 2.115 178.144 176.000 0.048 0.000 0.985 122 Q CA 1.897 57.726 55.803 0.043 0.000 0.863 122 Q CB -0.508 28.259 28.738 0.047 0.000 0.904 122 Q HN 0.612 nan 8.270 nan 0.000 0.422 123 R N -0.596 119.923 120.500 0.032 0.000 2.189 123 R HA -0.014 4.326 4.340 0.000 0.000 0.223 123 R C 2.046 178.362 176.300 0.027 0.000 1.092 123 R CA 1.388 57.508 56.100 0.033 0.000 0.989 123 R CB -0.550 29.763 30.300 0.023 0.000 0.876 123 R HN 0.167 nan 8.270 nan 0.000 0.457 124 G N 1.857 110.661 108.800 0.006 0.000 2.411 124 G HA2 -0.073 3.887 3.960 0.000 0.000 0.213 124 G HA3 -0.073 3.887 3.960 0.000 0.000 0.213 124 G C 1.571 176.458 174.900 -0.021 0.000 1.166 124 G CA 0.226 45.318 45.100 -0.014 0.000 0.802 124 G HN 0.139 nan 8.290 nan 0.000 0.533 125 L N 0.267 121.474 121.223 -0.027 0.000 2.013 125 L HA -0.207 4.133 4.340 0.000 0.000 0.212 125 L C 2.945 179.894 176.870 0.132 0.000 1.073 125 L CA 1.958 56.779 54.840 -0.030 0.000 0.753 125 L CB -0.573 41.546 42.059 0.099 0.000 0.890 125 L HN 0.338 nan 8.230 nan 0.000 0.432 126 Q N 0.180 120.077 119.800 0.162 0.000 2.050 126 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 126 Q C 2.285 178.367 176.000 0.135 0.000 0.980 126 Q CA 1.966 57.880 55.803 0.184 0.000 0.840 126 Q CB -0.135 28.677 28.738 0.123 0.000 0.898 126 Q HN 0.462 nan 8.270 nan 0.000 0.424 127 A N -0.069 122.800 122.820 0.081 0.000 1.902 127 A HA -0.246 4.074 4.320 0.000 0.000 0.217 127 A C 1.852 179.460 177.584 0.039 0.000 1.181 127 A CA 1.785 53.855 52.037 0.055 0.000 0.623 127 A CB -1.116 17.904 19.000 0.034 0.000 0.818 127 A HN 0.741 nan 8.150 nan 0.000 0.443 128 H N -1.430 117.586 119.070 -0.090 0.000 2.267 128 H HA -0.183 4.373 4.556 0.000 0.000 0.297 128 H C 1.648 176.892 175.328 -0.141 0.000 1.080 128 H CA 2.520 58.459 56.048 -0.182 0.000 1.278 128 H CB -0.404 29.144 29.762 -0.356 0.000 1.365 128 H HN 0.395 nan 8.280 nan 0.000 0.489 129 F N 0.379 120.324 119.950 -0.008 0.000 2.171 129 F HA -0.150 4.377 4.527 0.000 0.000 0.300 129 F C 2.762 178.456 175.800 -0.176 0.000 1.090 129 F CA 1.632 59.569 58.000 -0.104 0.000 1.293 129 F CB -0.874 38.127 39.000 0.002 0.000 1.013 129 F HN 0.230 nan 8.300 nan 0.000 0.486 130 T N -0.227 114.374 114.554 0.079 0.000 2.708 130 T HA -0.163 4.187 4.350 0.000 0.000 0.266 130 T C 2.340 177.029 174.700 -0.018 0.000 1.037 130 T CA 1.313 63.435 62.100 0.036 0.000 1.146 130 T CB -0.713 68.220 68.868 0.108 0.000 0.865 130 T HN 0.270 nan 8.240 nan 0.000 0.435 131 A N 1.121 123.912 122.820 -0.049 0.000 1.908 131 A HA -0.068 4.252 4.320 0.000 0.000 0.218 131 A C 2.590 180.111 177.584 -0.106 0.000 1.181 131 A CA 1.523 53.521 52.037 -0.065 0.000 0.627 131 A CB -1.042 17.908 19.000 -0.083 0.000 0.818 131 A HN 0.364 nan 8.150 nan 0.000 0.445 132 V N -0.266 119.533 119.914 -0.192 0.000 2.358 132 V HA -0.196 3.924 4.120 0.000 0.000 0.246 132 V C 2.976 178.990 176.094 -0.132 0.000 1.047 132 V CA 1.809 64.004 62.300 -0.175 0.000 1.035 132 V CB -1.231 30.450 31.823 -0.237 0.000 0.658 132 V HN 0.598 nan 8.190 nan 0.000 0.452 133 A N -0.447 122.253 122.820 -0.200 0.000 2.067 133 A HA -0.200 4.120 4.320 0.000 0.000 0.219 133 A C 1.883 179.386 177.584 -0.134 0.000 1.158 133 A CA 1.720 53.559 52.037 -0.329 0.000 0.661 133 A CB -0.454 18.007 19.000 -0.899 0.000 0.801 133 A HN 0.511 nan 8.150 nan 0.000 0.452 134 D N -0.368 120.030 120.400 -0.004 0.000 2.323 134 D HA 0.145 4.785 4.640 0.000 0.000 0.209 134 D C 2.022 178.348 176.300 0.044 0.000 0.973 134 D CA 0.987 55.058 54.000 0.117 0.000 0.874 134 D CB -0.059 40.806 40.800 0.107 0.000 0.930 134 D HN 0.409 nan 8.370 nan 0.000 0.521 135 A N 0.004 122.824 122.820 -0.001 0.000 2.014 135 A HA 0.064 4.384 4.320 0.000 0.000 0.218 135 A C 1.288 178.873 177.584 0.001 0.000 1.163 135 A CA 1.408 53.442 52.037 -0.006 0.000 0.652 135 A CB -0.135 18.849 19.000 -0.026 0.000 0.808 135 A HN 0.322 nan 8.150 nan 0.000 0.449 136 T N -5.348 109.208 114.554 0.003 0.000 2.816 136 T HA 0.493 4.843 4.350 0.000 0.000 0.299 136 T C -0.411 174.299 174.700 0.017 0.000 1.230 136 T CA -0.570 61.534 62.100 0.007 0.000 1.007 136 T CB 1.323 70.190 68.868 -0.002 0.000 1.289 136 T HN -0.103 nan 8.240 nan 0.000 0.508 137 E N 0.677 120.889 120.200 0.019 0.000 2.476 137 E HA 0.281 4.631 4.350 0.000 0.000 0.191 137 E C 0.450 177.061 176.600 0.018 0.000 1.064 137 E CA -0.090 56.324 56.400 0.023 0.000 0.866 137 E CB -0.272 29.442 29.700 0.024 0.000 0.952 137 E HN 0.552 nan 8.360 nan 0.000 0.492 138 L N 3.054 124.284 121.223 0.013 0.000 2.439 138 L HA 0.133 4.473 4.340 0.000 0.000 0.269 138 L C -1.849 175.014 176.870 -0.013 0.000 1.179 138 L CA -1.527 53.323 54.840 0.017 0.000 0.828 138 L CB -0.045 42.022 42.059 0.013 0.000 1.106 138 L HN -0.161 nan 8.230 nan 0.000 0.467 139 P HA 0.130 nan 4.420 nan 0.000 0.275 139 P C -0.976 176.305 177.300 -0.031 0.000 1.227 139 P CA -0.277 62.789 63.100 -0.058 0.000 0.781 139 P CB 1.294 33.035 31.700 0.068 0.000 0.906 140 M N 3.711 123.267 119.600 -0.074 0.000 2.327 140 M HA 0.394 4.874 4.480 0.000 0.000 0.298 140 M C -1.845 174.403 176.300 -0.087 0.000 1.065 140 M CA -0.882 54.374 55.300 -0.074 0.000 0.916 140 M CB 1.569 34.110 32.600 -0.098 0.000 1.630 140 M HN 0.149 nan 8.290 nan 0.000 0.442 141 L N 5.444 126.617 121.223 -0.083 0.000 2.309 141 L HA 0.521 4.861 4.340 0.000 0.000 0.282 141 L C -0.607 176.196 176.870 -0.112 0.000 1.036 141 L CA -0.862 53.914 54.840 -0.106 0.000 0.806 141 L CB 1.622 43.602 42.059 -0.132 0.000 1.220 141 L HN 0.733 nan 8.230 nan 0.000 0.429 142 L N 2.795 123.902 121.223 -0.193 0.000 2.436 142 L HA 0.207 4.547 4.340 0.000 0.000 0.265 142 L C -0.822 176.021 176.870 -0.045 0.000 1.168 142 L CA -0.282 54.405 54.840 -0.255 0.000 0.815 142 L CB 0.414 42.177 42.059 -0.494 0.000 1.109 142 L HN 0.445 nan 8.230 nan 0.000 0.462 143 Y N 1.917 122.156 120.300 -0.101 0.000 2.402 143 Y HA 0.296 4.846 4.550 0.000 0.000 0.325 143 Y C -0.936 174.976 175.900 0.020 0.000 1.009 143 Y CA -1.877 56.199 58.100 -0.040 0.000 1.278 143 Y CB 0.877 39.340 38.460 0.005 0.000 1.105 143 Y HN 0.463 nan 8.280 nan 0.000 0.476 144 D N 6.495 126.943 120.400 0.080 0.000 2.380 144 D HA 0.262 4.902 4.640 0.000 0.000 0.230 144 D C -0.809 175.478 176.300 -0.020 0.000 1.154 144 D CA 0.240 54.246 54.000 0.009 0.000 0.859 144 D CB 0.411 41.227 40.800 0.028 0.000 1.045 144 D HN 0.704 nan 8.370 nan 0.000 0.495 145 I N 6.118 126.612 120.570 -0.125 0.000 2.787 145 I HA 0.237 4.407 4.170 0.000 0.000 0.275 145 I C -2.101 173.982 176.117 -0.056 0.000 1.371 145 I CA -1.691 59.540 61.300 -0.114 0.000 0.949 145 I CB 1.873 39.692 38.000 -0.301 0.000 1.407 145 I HN 0.124 nan 8.210 nan 0.000 0.557 146 P HA 0.023 nan 4.420 nan 0.000 0.225 146 P C 1.430 178.745 177.300 0.024 0.000 1.156 146 P CA 0.938 64.052 63.100 0.022 0.000 0.787 146 P CB 0.193 31.918 31.700 0.041 0.000 0.802 147 G N 0.156 108.970 108.800 0.025 0.000 2.509 147 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 147 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 147 G C 1.767 176.677 174.900 0.017 0.000 1.124 147 G CA 0.268 45.384 45.100 0.027 0.000 0.776 147 G HN 0.275 nan 8.290 nan 0.000 0.547 148 R N -0.564 119.935 120.500 -0.002 0.000 2.164 148 R HA 0.163 4.503 4.340 0.000 0.000 0.198 148 R C 2.616 178.927 176.300 0.019 0.000 1.028 148 R CA 0.625 56.716 56.100 -0.015 0.000 1.083 148 R CB -0.033 30.228 30.300 -0.065 0.000 1.026 148 R HN 0.214 nan 8.270 nan 0.000 0.514 149 S N 0.392 116.109 115.700 0.028 0.000 2.436 149 S HA 0.076 4.546 4.470 0.000 0.000 0.228 149 S C 1.117 175.777 174.600 0.099 0.000 1.014 149 S CA 0.773 59.037 58.200 0.106 0.000 0.950 149 S CB 0.597 63.844 63.200 0.079 0.000 0.784 149 S HN 0.512 nan 8.310 nan 0.000 0.504 150 A N -0.263 122.593 122.820 0.059 0.000 3.250 150 A HA -0.129 4.191 4.320 0.000 0.000 0.256 150 A C 0.298 177.899 177.584 0.028 0.000 1.231 150 A CA 0.732 52.795 52.037 0.044 0.000 1.193 150 A CB -1.820 17.209 19.000 0.048 0.000 1.149 150 A HN 0.952 nan 8.150 nan 0.000 0.930 151 V N 1.016 120.949 119.914 0.032 0.000 2.752 151 V HA 0.677 4.797 4.120 0.000 0.000 0.302 151 V C -2.735 173.385 176.094 0.043 0.000 1.133 151 V CA -1.113 61.204 62.300 0.028 0.000 0.919 151 V CB 2.570 34.400 31.823 0.013 0.000 1.026 151 V HN 0.355 nan 8.190 nan 0.000 0.429 152 P HA 0.455 nan 4.420 nan 0.000 0.278 152 P C -0.593 176.757 177.300 0.083 0.000 1.266 152 P CA -0.520 62.618 63.100 0.064 0.000 0.807 152 P CB 1.326 33.065 31.700 0.066 0.000 1.094 153 I N 1.148 121.773 120.570 0.093 0.000 2.301 153 I HA 0.156 4.326 4.170 0.000 0.000 0.292 153 I C 1.117 177.283 176.117 0.082 0.000 1.046 153 I CA -0.539 60.824 61.300 0.104 0.000 1.282 153 I CB 0.177 38.226 38.000 0.081 0.000 1.409 153 I HN 0.151 nan 8.210 nan 0.000 0.484 154 E N 7.872 128.120 120.200 0.079 0.000 2.404 154 E HA 0.054 4.404 4.350 0.000 0.000 0.261 154 E C -1.554 175.088 176.600 0.070 0.000 1.074 154 E CA -1.627 54.816 56.400 0.071 0.000 0.917 154 E CB 0.394 30.131 29.700 0.061 0.000 0.965 154 E HN 0.316 nan 8.360 nan 0.000 0.433 155 P HA -0.146 nan 4.420 nan 0.000 0.215 155 P C 0.553 177.888 177.300 0.057 0.000 1.153 155 P CA 1.210 64.352 63.100 0.071 0.000 0.853 155 P CB 0.301 32.041 31.700 0.066 0.000 0.788 156 D N -1.546 118.884 120.400 0.051 0.000 2.178 156 D HA -0.098 4.542 4.640 0.000 0.000 0.201 156 D C 1.812 178.141 176.300 0.049 0.000 0.980 156 D CA 1.305 55.332 54.000 0.045 0.000 0.842 156 D CB -0.888 39.937 40.800 0.041 0.000 0.948 156 D HN 0.165 nan 8.370 nan 0.000 0.472 157 T N 0.966 115.554 114.554 0.056 0.000 2.737 157 T HA -0.047 4.303 4.350 0.000 0.000 0.265 157 T C 2.218 176.947 174.700 0.048 0.000 1.038 157 T CA 0.474 62.614 62.100 0.066 0.000 1.144 157 T CB -0.130 68.792 68.868 0.090 0.000 0.866 157 T HN 0.161 nan 8.240 nan 0.000 0.434 158 I N 1.011 121.601 120.570 0.032 0.000 2.118 158 I HA -0.258 3.912 4.170 0.000 0.000 0.241 158 I C 2.829 178.957 176.117 0.018 0.000 1.070 158 I CA 1.578 62.880 61.300 0.003 0.000 1.327 158 I CB -0.462 37.552 38.000 0.024 0.000 1.034 158 I HN 0.175 nan 8.210 nan 0.000 0.405 159 R N 0.652 121.174 120.500 0.037 0.000 2.105 159 R HA -0.174 4.166 4.340 0.000 0.000 0.239 159 R C 2.435 178.754 176.300 0.033 0.000 1.135 159 R CA 1.593 57.715 56.100 0.036 0.000 0.967 159 R CB -0.453 29.869 30.300 0.036 0.000 0.861 159 R HN 0.428 nan 8.270 nan 0.000 0.442 160 A N 0.909 123.752 122.820 0.037 0.000 1.898 160 A HA -0.089 4.231 4.320 0.000 0.000 0.216 160 A C 2.132 179.745 177.584 0.047 0.000 1.181 160 A CA 1.000 53.062 52.037 0.042 0.000 0.620 160 A CB -0.425 18.605 19.000 0.050 0.000 0.819 160 A HN 0.176 nan 8.150 nan 0.000 0.442 161 L N -0.552 120.697 121.223 0.042 0.000 2.131 161 L HA -0.164 4.176 4.340 0.000 0.000 0.210 161 L C 2.959 179.850 176.870 0.035 0.000 1.092 161 L CA 0.791 55.654 54.840 0.039 0.000 0.759 161 L CB -0.460 41.589 42.059 -0.017 0.000 0.903 161 L HN 0.427 nan 8.230 nan 0.000 0.435 162 A N 0.038 122.869 122.820 0.018 0.000 2.084 162 A HA -0.226 4.094 4.320 0.000 0.000 0.221 162 A C 2.409 180.010 177.584 0.028 0.000 1.161 162 A CA 1.948 53.996 52.037 0.018 0.000 0.653 162 A CB -0.587 18.426 19.000 0.022 0.000 0.802 162 A HN 0.546 nan 8.150 nan 0.000 0.457 163 S N -1.405 114.317 115.700 0.037 0.000 2.603 163 S HA -0.003 4.467 4.470 0.000 0.000 0.220 163 S C 0.762 175.373 174.600 0.019 0.000 0.967 163 S CA -0.185 58.027 58.200 0.020 0.000 0.920 163 S CB -0.493 62.714 63.200 0.011 0.000 0.773 163 S HN 0.613 nan 8.310 nan 0.000 0.529 164 H N 4.198 123.251 119.070 -0.028 0.000 2.848 164 H HA 0.193 4.749 4.556 0.000 0.000 0.317 164 H C -1.625 173.665 175.328 -0.063 0.000 1.046 164 H CA -1.356 54.669 56.048 -0.037 0.000 1.470 164 H CB 1.456 31.199 29.762 -0.031 0.000 1.483 164 H HN 0.130 nan 8.280 nan 0.000 0.548 165 P HA -0.106 nan 4.420 nan 0.000 0.222 165 P C 0.603 177.903 177.300 0.000 0.000 1.147 165 P CA 0.848 63.922 63.100 -0.042 0.000 0.790 165 P CB 0.668 32.304 31.700 -0.106 0.000 0.780 166 N N -0.304 118.541 118.700 0.242 0.000 2.392 166 N HA 0.091 4.831 4.740 0.000 0.000 0.177 166 N C 0.808 176.267 175.510 -0.084 0.000 1.066 166 N CA 0.176 53.250 53.050 0.040 0.000 0.895 166 N CB 0.203 38.748 38.487 0.096 0.000 0.988 166 N HN 0.267 nan 8.380 nan 0.000 0.457 167 I N 2.310 122.851 120.570 -0.047 0.000 2.294 167 I HA 0.013 4.183 4.170 0.000 0.000 0.295 167 I C 1.322 177.377 176.117 -0.103 0.000 1.098 167 I CA -0.249 60.983 61.300 -0.114 0.000 1.277 167 I CB 0.804 38.731 38.000 -0.121 0.000 1.434 167 I HN -0.147 nan 8.210 nan 0.000 0.498 168 V N 2.621 122.465 119.914 -0.117 0.000 3.578 168 V HA 0.652 4.772 4.120 0.000 0.000 0.290 168 V C 0.671 176.773 176.094 0.014 0.000 1.376 168 V CA 0.463 62.715 62.300 -0.080 0.000 1.083 168 V CB -0.132 31.591 31.823 -0.168 0.000 0.911 168 V HN 0.790 nan 8.190 nan 0.000 0.433 169 G N -0.880 107.899 108.800 -0.034 0.000 2.340 169 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 169 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 169 G C -1.659 173.132 174.900 -0.182 0.000 1.291 169 G CA 0.187 45.255 45.100 -0.054 0.000 0.841 169 G HN 0.399 nan 8.290 nan 0.000 0.500 173 A N 3.715 126.664 122.820 0.216 0.000 2.267 173 A HA 0.178 4.498 4.320 0.000 0.000 0.213 173 A C 0.755 178.489 177.584 0.250 0.000 1.192 173 A CA 0.346 52.527 52.037 0.240 0.000 0.851 173 A CB 0.131 19.265 19.000 0.224 0.000 0.881 173 A HN 0.332 nan 8.150 nan 0.000 0.494 174 K N -0.433 120.137 120.400 0.283 0.000 2.098 174 K HA 0.560 4.880 4.320 0.000 0.000 0.257 174 K C 0.199 177.030 176.600 0.385 0.000 0.999 174 K CA 0.140 56.594 56.287 0.278 0.000 0.924 174 K CB 0.994 33.635 32.500 0.235 0.000 1.028 174 K HN 0.045 nan 8.250 nan 0.000 0.466 175 A N 2.354 125.290 122.820 0.193 0.000 2.734 175 A HA -0.002 4.318 4.320 0.000 0.000 0.279 175 A C -0.013 177.565 177.584 -0.011 0.000 1.386 175 A CA -0.371 51.681 52.037 0.025 0.000 0.987 175 A CB -0.707 18.271 19.000 -0.036 0.000 1.041 175 A HN 0.750 nan 8.150 nan 0.000 0.569 176 D N 0.423 120.915 120.400 0.154 0.000 2.885 176 D HA 0.041 4.681 4.640 0.000 0.000 0.234 176 D C 0.919 177.252 176.300 0.055 0.000 1.129 176 D CA -0.263 53.820 54.000 0.138 0.000 0.991 176 D CB -0.220 40.714 40.800 0.224 0.000 1.137 176 D HN 0.457 nan 8.370 nan 0.000 0.459 177 L N -0.141 120.953 121.223 -0.216 0.000 1.989 177 L HA -0.223 4.117 4.340 0.000 0.000 0.211 177 L C 2.694 179.487 176.870 -0.129 0.000 1.071 177 L CA 1.243 55.815 54.840 -0.446 0.000 0.749 177 L CB -0.833 40.956 42.059 -0.451 0.000 0.890 177 L HN 0.434 nan 8.230 nan 0.000 0.431 178 H N -0.716 118.293 119.070 -0.101 0.000 2.353 178 H HA -0.183 4.373 4.556 0.000 0.000 0.300 178 H C 2.482 177.805 175.328 -0.008 0.000 1.090 178 H CA 1.766 57.785 56.048 -0.048 0.000 1.327 178 H CB 0.354 30.095 29.762 -0.034 0.000 1.383 178 H HN 0.261 nan 8.280 nan 0.000 0.508 179 S N -0.479 115.151 115.700 -0.117 0.000 2.383 179 S HA -0.058 4.412 4.470 0.000 0.000 0.227 179 S C 2.371 176.920 174.600 -0.086 0.000 1.026 179 S CA 1.081 59.210 58.200 -0.119 0.000 0.981 179 S CB -0.618 62.605 63.200 0.039 0.000 0.818 179 S HN 0.640 nan 8.310 nan 0.000 0.472 180 G N 0.753 109.558 108.800 0.009 0.000 2.418 180 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 180 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 180 G C 1.666 176.347 174.900 -0.365 0.000 1.158 180 G CA 0.877 45.867 45.100 -0.184 0.000 0.771 180 G HN 0.671 nan 8.290 nan 0.000 0.545 181 A N 0.159 122.881 122.820 -0.163 0.000 1.930 181 A HA -0.038 4.282 4.320 0.000 0.000 0.217 181 A C 2.309 179.798 177.584 -0.160 0.000 1.175 181 A CA 1.853 53.807 52.037 -0.137 0.000 0.627 181 A CB -0.372 18.593 19.000 -0.059 0.000 0.815 181 A HN 0.441 nan 8.150 nan 0.000 0.443 182 Q N -0.731 118.930 119.800 -0.231 0.000 2.119 182 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 182 Q C 1.971 177.911 176.000 -0.100 0.000 0.972 182 Q CA 1.313 57.006 55.803 -0.183 0.000 0.847 182 Q CB -0.256 28.324 28.738 -0.265 0.000 0.903 182 Q HN 0.745 nan 8.270 nan 0.000 0.433 183 I N 0.202 120.715 120.570 -0.095 0.000 2.179 183 I HA -0.330 3.840 4.170 0.000 0.000 0.242 183 I C 2.339 178.456 176.117 -0.001 0.000 1.088 183 I CA 1.214 62.507 61.300 -0.012 0.000 1.357 183 I CB -0.177 37.872 38.000 0.081 0.000 1.051 183 I HN 0.274 nan 8.210 nan 0.000 0.409 184 M N 0.088 119.647 119.600 -0.068 0.000 2.065 184 M HA -0.253 4.227 4.480 0.000 0.000 0.259 184 M C 2.552 178.850 176.300 -0.002 0.000 1.069 184 M CA 2.208 57.496 55.300 -0.020 0.000 1.110 184 M CB -0.577 31.976 32.600 -0.079 0.000 1.328 184 M HN 0.353 nan 8.290 nan 0.000 0.405 185 A N 0.151 122.957 122.820 -0.022 0.000 1.940 185 A HA -0.188 4.132 4.320 0.000 0.000 0.219 185 A C 1.619 179.205 177.584 0.003 0.000 1.176 185 A CA 2.115 54.148 52.037 -0.007 0.000 0.631 185 A CB -0.601 18.391 19.000 -0.014 0.000 0.814 185 A HN 0.447 nan 8.150 nan 0.000 0.446 186 D N -1.464 118.937 120.400 0.002 0.000 2.240 186 D HA -0.021 4.619 4.640 0.000 0.000 0.206 186 D C 2.001 178.313 176.300 0.020 0.000 0.963 186 D CA 1.853 55.859 54.000 0.010 0.000 0.863 186 D CB -0.175 40.630 40.800 0.008 0.000 0.973 186 D HN 0.620 nan 8.370 nan 0.000 0.501 187 T N -4.163 110.408 114.554 0.029 0.000 2.971 187 T HA 0.350 4.700 4.350 0.000 0.000 0.252 187 T C 1.708 176.432 174.700 0.041 0.000 1.022 187 T CA 0.621 62.742 62.100 0.036 0.000 0.980 187 T CB 0.791 69.687 68.868 0.046 0.000 1.044 187 T HN 0.136 nan 8.240 nan 0.000 0.501 188 G N 1.786 110.613 108.800 0.046 0.000 2.155 188 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 188 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 188 G C -0.018 174.927 174.900 0.075 0.000 0.983 188 G CA 0.296 45.429 45.100 0.055 0.000 0.676 188 G HN 0.653 nan 8.290 nan 0.000 0.528 189 L N 0.656 121.933 121.223 0.090 0.000 2.416 189 L HA 0.520 4.860 4.340 0.000 0.000 0.272 189 L C 1.147 178.109 176.870 0.155 0.000 1.161 189 L CA 0.052 54.955 54.840 0.106 0.000 0.845 189 L CB 1.020 43.147 42.059 0.114 0.000 1.119 189 L HN 0.352 nan 8.230 nan 0.000 0.464 190 A N 3.723 126.612 122.820 0.115 0.000 2.331 190 A HA 0.487 4.807 4.320 0.000 0.000 0.283 190 A C -1.133 176.483 177.584 0.055 0.000 1.142 190 A CA -0.257 51.827 52.037 0.079 0.000 0.812 190 A CB 0.241 19.266 19.000 0.043 0.000 1.074 190 A HN 0.504 nan 8.150 nan 0.000 0.497 191 Y N 0.632 120.785 120.300 -0.245 0.000 2.342 191 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 191 Y C -0.619 175.000 175.900 -0.468 0.000 1.067 191 Y CA -0.076 57.819 58.100 -0.342 0.000 1.128 191 Y CB 1.263 39.426 38.460 -0.495 0.000 1.200 191 Y HN 0.598 nan 8.280 nan 0.000 0.464 192 Y N 0.568 120.721 120.300 -0.245 0.000 2.393 192 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 192 Y C 0.313 176.075 175.900 -0.230 0.000 0.988 192 Y CA -0.887 57.117 58.100 -0.160 0.000 1.078 192 Y CB 2.001 40.382 38.460 -0.131 0.000 1.203 192 Y HN 0.465 nan 8.280 nan 0.000 0.453 193 S N 1.479 117.226 115.700 0.079 0.000 2.516 193 S HA 0.238 4.708 4.470 0.000 0.000 0.282 193 S C 0.959 175.627 174.600 0.114 0.000 1.286 193 S CA 0.165 58.417 58.200 0.087 0.000 1.066 193 S CB 0.049 63.435 63.200 0.309 0.000 0.884 193 S HN 0.989 nan 8.310 nan 0.000 0.491 194 G N 2.991 111.846 108.800 0.092 0.000 3.393 194 G HA2 0.195 4.155 3.960 0.000 0.000 0.255 194 G HA3 0.195 4.155 3.960 0.000 0.000 0.255 194 G C -0.302 174.677 174.900 0.131 0.000 1.097 194 G CA -0.236 44.919 45.100 0.092 0.000 0.780 194 G HN 0.663 nan 8.290 nan 0.000 0.540 195 D N -0.331 120.153 120.400 0.140 0.000 2.863 195 D HA 0.200 4.840 4.640 0.000 0.000 0.245 195 D C 0.257 176.586 176.300 0.048 0.000 1.211 195 D CA -0.592 53.472 54.000 0.107 0.000 0.888 195 D CB 1.736 42.617 40.800 0.137 0.000 1.483 195 D HN -0.172 nan 8.370 nan 0.000 0.533 196 D N 2.447 122.844 120.400 -0.005 0.000 2.221 196 D HA -0.138 4.502 4.640 0.000 0.000 0.204 196 D C 1.559 177.804 176.300 -0.092 0.000 0.982 196 D CA 0.898 54.844 54.000 -0.090 0.000 0.857 196 D CB 0.244 41.003 40.800 -0.069 0.000 0.934 196 D HN 0.540 nan 8.370 nan 0.000 0.475 197 A N 0.113 122.914 122.820 -0.030 0.000 2.178 197 A HA -0.056 4.264 4.320 0.000 0.000 0.218 197 A C 1.970 179.533 177.584 -0.035 0.000 1.157 197 A CA 0.737 52.757 52.037 -0.029 0.000 0.689 197 A CB -0.201 18.796 19.000 -0.005 0.000 0.787 197 A HN 0.247 nan 8.150 nan 0.000 0.465 198 L N -1.370 119.849 121.223 -0.006 0.000 3.016 198 L HA 0.134 4.474 4.340 0.000 0.000 0.267 198 L C 1.226 178.138 176.870 0.070 0.000 1.182 198 L CA -0.327 54.525 54.840 0.021 0.000 0.997 198 L CB -0.063 42.079 42.059 0.138 0.000 1.354 198 L HN 0.114 nan 8.230 nan 0.000 0.569 199 N N 1.270 119.909 118.700 -0.102 0.000 2.021 199 N HA -0.233 4.507 4.740 0.000 0.000 0.198 199 N C 1.708 177.173 175.510 -0.074 0.000 1.041 199 N CA 1.657 54.499 53.050 -0.348 0.000 0.862 199 N CB -0.184 37.623 38.487 -1.134 0.000 1.048 199 N HN 0.213 nan 8.380 nan 0.000 0.427 200 L N 1.119 122.272 121.223 -0.116 0.000 2.131 200 L HA 0.107 4.447 4.340 0.000 0.000 0.206 200 L C -1.096 175.717 176.870 -0.094 0.000 1.087 200 L CA 1.377 56.173 54.840 -0.073 0.000 0.767 200 L CB -1.329 40.700 42.059 -0.049 0.000 0.917 200 L HN 0.042 nan 8.230 nan 0.000 0.441 201 P HA -0.164 nan 4.420 nan 0.000 0.216 201 P C 0.990 178.167 177.300 -0.205 0.000 1.150 201 P CA 1.784 64.775 63.100 -0.182 0.000 0.837 201 P CB -0.158 31.389 31.700 -0.254 0.000 0.786 202 W N -0.956 120.323 121.300 -0.034 0.000 2.407 202 W HA -0.032 4.628 4.660 0.000 0.000 0.305 202 W C 2.196 178.670 176.519 -0.075 0.000 1.196 202 W CA 0.247 57.586 57.345 -0.010 0.000 1.311 202 W CB -0.770 28.730 29.460 0.068 0.000 1.135 202 W HN -0.180 nan 8.180 nan 0.000 0.514 203 L N 0.186 121.462 121.223 0.087 0.000 2.051 203 L HA -0.300 4.040 4.340 0.000 0.000 0.214 203 L C 2.315 178.978 176.870 -0.345 0.000 1.076 203 L CA 1.577 56.243 54.840 -0.289 0.000 0.758 203 L CB -0.770 40.818 42.059 -0.784 0.000 0.890 203 L HN 0.041 nan 8.230 nan 0.000 0.433 204 R N -0.990 119.367 120.500 -0.239 0.000 2.189 204 R HA -0.087 4.253 4.340 0.000 0.000 0.223 204 R C 1.846 178.198 176.300 0.086 0.000 1.092 204 R CA 0.905 57.024 56.100 0.031 0.000 0.989 204 R CB -0.068 30.255 30.300 0.038 0.000 0.876 204 R HN 0.290 nan 8.270 nan 0.000 0.457 205 M N -1.100 118.534 119.600 0.056 0.000 2.495 205 M HA 0.241 4.721 4.480 0.000 0.000 0.237 205 M C 0.901 177.266 176.300 0.108 0.000 1.131 205 M CA 0.584 55.930 55.300 0.077 0.000 1.032 205 M CB 0.490 33.130 32.600 0.066 0.000 1.513 205 M HN 0.381 nan 8.290 nan 0.000 0.488 206 G N 0.612 109.483 108.800 0.118 0.000 2.138 206 G HA2 -0.090 3.870 3.960 0.000 0.000 0.193 206 G HA3 -0.090 3.870 3.960 0.000 0.000 0.193 206 G C 0.314 175.248 174.900 0.057 0.000 0.998 206 G CA 0.042 45.198 45.100 0.093 0.000 0.668 206 G HN 0.745 nan 8.290 nan 0.000 0.516 207 A N -0.374 122.498 122.820 0.086 0.000 2.448 207 A HA 0.667 4.987 4.320 0.000 0.000 0.239 207 A C 1.586 179.088 177.584 -0.136 0.000 1.080 207 A CA 1.510 53.545 52.037 -0.002 0.000 0.779 207 A CB 0.301 19.352 19.000 0.085 0.000 1.026 207 A HN 0.681 nan 8.150 nan 0.000 0.499 208 T N 0.239 114.592 114.554 -0.336 0.000 2.894 208 T HA 0.396 4.746 4.350 0.000 0.000 0.258 208 T C 1.079 175.509 174.700 -0.451 0.000 1.043 208 T CA 1.419 63.266 62.100 -0.422 0.000 1.141 208 T CB -0.112 68.372 68.868 -0.639 0.000 0.873 208 T HN 1.359 nan 8.240 nan 0.000 0.449 209 G N 0.083 108.546 108.800 -0.561 0.000 2.474 209 G HA2 0.473 4.433 3.960 0.000 0.000 0.234 209 G HA3 0.473 4.433 3.960 0.000 0.000 0.234 209 G C -2.015 172.842 174.900 -0.071 0.000 1.204 209 G CA -0.853 43.955 45.100 -0.487 0.000 0.939 209 G HN 0.097 nan 8.290 nan 0.000 0.491 210 F N 0.292 120.344 119.950 0.170 0.000 2.540 210 F HA 0.692 5.219 4.527 0.000 0.000 0.317 210 F C 0.105 175.978 175.800 0.122 0.000 1.104 210 F CA -1.621 56.462 58.000 0.138 0.000 0.913 210 F CB 1.934 40.973 39.000 0.064 0.000 1.170 210 F HN 0.205 nan 8.300 nan 0.000 0.450 211 I N 2.272 122.977 120.570 0.225 0.000 2.310 211 I HA 0.249 4.419 4.170 0.000 0.000 0.287 211 I C 0.065 176.202 176.117 0.034 0.000 1.073 211 I CA -0.199 61.114 61.300 0.021 0.000 1.216 211 I CB 0.905 38.806 38.000 -0.164 0.000 1.415 211 I HN 0.540 nan 8.210 nan 0.000 0.480 212 S N 4.119 119.851 115.700 0.053 0.000 2.565 212 S HA 0.471 4.941 4.470 0.000 0.000 0.290 212 S C 0.793 175.409 174.600 0.026 0.000 1.150 212 S CA -0.630 57.600 58.200 0.050 0.000 1.058 212 S CB 1.833 65.085 63.200 0.087 0.000 1.032 212 S HN 0.348 nan 8.310 nan 0.000 0.510 213 V N 5.435 125.386 119.914 0.061 0.000 2.492 213 V HA 0.015 4.135 4.120 0.000 0.000 0.241 213 V C 2.086 178.296 176.094 0.194 0.000 1.041 213 V CA 1.381 63.770 62.300 0.148 0.000 1.057 213 V CB -0.650 31.243 31.823 0.116 0.000 0.711 213 V HN 0.945 nan 8.190 nan 0.000 0.468 214 I N 0.150 120.779 120.570 0.098 0.000 2.916 214 I HA -0.018 4.152 4.170 0.000 0.000 0.267 214 I C 2.212 178.376 176.117 0.080 0.000 1.263 214 I CA 1.374 62.726 61.300 0.087 0.000 1.471 214 I CB -0.561 37.462 38.000 0.039 0.000 1.089 214 I HN 0.149 nan 8.210 nan 0.000 0.468 215 A N 1.294 124.144 122.820 0.049 0.000 2.024 215 A HA -0.248 4.072 4.320 0.000 0.000 0.220 215 A C 1.877 179.458 177.584 -0.004 0.000 1.164 215 A CA 1.921 53.968 52.037 0.016 0.000 0.643 215 A CB -1.293 17.703 19.000 -0.007 0.000 0.806 215 A HN 0.658 nan 8.150 nan 0.000 0.451 216 H N -0.499 118.595 119.070 0.041 0.000 2.394 216 H HA -0.135 4.421 4.556 0.000 0.000 0.297 216 H C 1.600 176.972 175.328 0.074 0.000 1.113 216 H CA 2.168 58.247 56.048 0.052 0.000 1.277 216 H CB -0.103 29.675 29.762 0.028 0.000 1.370 216 H HN 0.486 nan 8.280 nan 0.000 0.506 217 L N -2.196 119.131 121.223 0.174 0.000 2.575 217 L HA 0.347 4.687 4.340 0.000 0.000 0.228 217 L C 1.255 178.181 176.870 0.094 0.000 1.075 217 L CA 0.450 55.366 54.840 0.127 0.000 0.867 217 L CB 0.638 42.752 42.059 0.092 0.000 1.097 217 L HN 0.124 nan 8.230 nan 0.000 0.485 218 A N -0.370 122.494 122.820 0.073 0.000 2.663 218 A HA 0.659 4.979 4.320 0.000 0.000 0.273 218 A C 1.446 179.057 177.584 0.045 0.000 0.932 218 A CA 0.384 52.453 52.037 0.053 0.000 1.055 218 A CB 0.027 19.054 19.000 0.045 0.000 1.206 218 A HN 0.117 nan 8.150 nan 0.000 0.485 219 A N 0.112 122.950 122.820 0.030 0.000 1.908 219 A HA 0.119 4.439 4.320 0.000 0.000 0.218 219 A C 2.250 179.845 177.584 0.017 0.000 1.181 219 A CA 2.251 54.296 52.037 0.014 0.000 0.627 219 A CB -0.999 17.979 19.000 -0.036 0.000 0.818 219 A HN 1.062 nan 8.150 nan 0.000 0.445 220 G N -0.866 107.936 108.800 0.003 0.000 2.491 220 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 220 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 220 G C 1.639 176.558 174.900 0.030 0.000 1.180 220 G CA 1.128 46.232 45.100 0.007 0.000 0.774 220 G HN 0.641 nan 8.290 nan 0.000 0.562 221 Q N -0.371 119.453 119.800 0.040 0.000 2.079 221 Q HA 0.112 4.452 4.340 0.000 0.000 0.200 221 Q C 2.746 178.795 176.000 0.081 0.000 0.974 221 Q CA 0.678 56.512 55.803 0.052 0.000 0.840 221 Q CB -0.208 28.556 28.738 0.044 0.000 0.898 221 Q HN 0.441 nan 8.270 nan 0.000 0.430 222 L N 0.319 121.603 121.223 0.101 0.000 2.083 222 L HA -0.195 4.145 4.340 0.000 0.000 0.209 222 L C 2.573 179.562 176.870 0.199 0.000 1.083 222 L CA 0.950 55.906 54.840 0.192 0.000 0.752 222 L CB -0.353 41.847 42.059 0.235 0.000 0.899 222 L HN 0.149 nan 8.230 nan 0.000 0.433 223 R N 0.984 121.547 120.500 0.105 0.000 2.073 223 R HA -0.189 4.151 4.340 0.000 0.000 0.234 223 R C 1.995 178.329 176.300 0.058 0.000 1.134 223 R CA 1.716 57.848 56.100 0.054 0.000 0.952 223 R CB -0.390 29.921 30.300 0.018 0.000 0.850 223 R HN 0.380 nan 8.270 nan 0.000 0.433 224 E N 0.215 120.452 120.200 0.062 0.000 2.085 224 E HA -0.206 4.144 4.350 0.000 0.000 0.194 224 E C 2.037 178.692 176.600 0.091 0.000 0.994 224 E CA 1.427 57.864 56.400 0.061 0.000 0.801 224 E CB -0.301 29.429 29.700 0.051 0.000 0.743 224 E HN 0.344 nan 8.360 nan 0.000 0.453 225 L N 0.784 122.082 121.223 0.126 0.000 1.989 225 L HA -0.233 4.107 4.340 0.000 0.000 0.211 225 L C 2.269 179.258 176.870 0.197 0.000 1.071 225 L CA 1.236 56.177 54.840 0.169 0.000 0.749 225 L CB -0.124 42.059 42.059 0.206 0.000 0.890 225 L HN 0.167 nan 8.230 nan 0.000 0.431 226 L N -0.767 120.555 121.223 0.165 0.000 2.012 226 L HA -0.257 4.083 4.340 0.000 0.000 0.210 226 L C 2.631 179.560 176.870 0.098 0.000 1.073 226 L CA 1.616 56.502 54.840 0.077 0.000 0.748 226 L CB -0.554 41.445 42.059 -0.099 0.000 0.891 226 L HN 0.237 nan 8.230 nan 0.000 0.431 227 S N -0.365 115.376 115.700 0.068 0.000 2.356 227 S HA -0.196 4.274 4.470 0.000 0.000 0.223 227 S C 2.193 176.832 174.600 0.065 0.000 1.032 227 S CA 1.146 59.376 58.200 0.050 0.000 1.005 227 S CB -0.422 62.795 63.200 0.028 0.000 0.867 227 S HN 0.509 nan 8.310 nan 0.000 0.449 228 A N 1.337 124.209 122.820 0.087 0.000 1.859 228 A HA -0.154 4.166 4.320 0.000 0.000 0.217 228 A C 1.921 179.560 177.584 0.091 0.000 1.198 228 A CA 1.815 53.901 52.037 0.082 0.000 0.629 228 A CB -1.140 17.920 19.000 0.099 0.000 0.830 228 A HN 0.477 nan 8.150 nan 0.000 0.446 229 F N 0.992 120.961 119.950 0.032 0.000 2.095 229 F HA -0.102 4.425 4.527 0.000 0.000 0.298 229 F C 2.414 178.221 175.800 0.012 0.000 1.104 229 F CA 1.843 59.862 58.000 0.031 0.000 1.232 229 F CB -0.714 38.319 39.000 0.056 0.000 0.987 229 F HN 0.225 nan 8.300 nan 0.000 0.475 230 G N -1.000 107.893 108.800 0.154 0.000 2.440 230 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 230 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 230 G C 1.666 176.538 174.900 -0.048 0.000 1.154 230 G CA 1.161 46.296 45.100 0.059 0.000 0.767 230 G HN 0.516 nan 8.290 nan 0.000 0.552 231 S N -0.517 115.156 115.700 -0.046 0.000 2.561 231 S HA 0.354 4.824 4.470 0.000 0.000 0.225 231 S C 1.853 176.389 174.600 -0.107 0.000 0.977 231 S CA 0.968 59.132 58.200 -0.061 0.000 0.926 231 S CB -0.099 63.082 63.200 -0.032 0.000 0.769 231 S HN 1.633 nan 8.310 nan 0.000 0.533 232 G N 1.080 109.765 108.800 -0.192 0.000 2.175 232 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 232 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 232 G C -0.135 174.662 174.900 -0.172 0.000 0.982 232 G CA 0.081 45.035 45.100 -0.243 0.000 0.641 232 G HN 0.626 nan 8.290 nan 0.000 0.527 233 D N 1.364 121.701 120.400 -0.106 0.000 2.558 233 D HA 0.315 4.955 4.640 0.000 0.000 0.221 233 D C 2.156 178.445 176.300 -0.018 0.000 1.143 233 D CA -0.135 53.836 54.000 -0.047 0.000 1.010 233 D CB -0.716 40.074 40.800 -0.015 0.000 1.068 233 D HN 0.591 nan 8.370 nan 0.000 0.511 234 I N -0.473 120.073 120.570 -0.041 0.000 2.614 234 I HA -0.051 4.119 4.170 0.000 0.000 0.258 234 I C 1.661 177.825 176.117 0.079 0.000 1.189 234 I CA 0.568 61.896 61.300 0.047 0.000 1.462 234 I CB -0.037 37.977 38.000 0.023 0.000 1.092 234 I HN 0.177 nan 8.210 nan 0.000 0.442 235 A N 1.671 124.515 122.820 0.040 0.000 1.897 235 A HA -0.089 4.231 4.320 0.000 0.000 0.215 235 A C 2.335 179.947 177.584 0.047 0.000 1.181 235 A CA 2.193 54.253 52.037 0.038 0.000 0.620 235 A CB -1.163 17.849 19.000 0.020 0.000 0.821 235 A HN 0.468 nan 8.150 nan 0.000 0.443 236 T N 0.363 114.944 114.554 0.045 0.000 2.746 236 T HA -0.015 4.335 4.350 0.000 0.000 0.267 236 T C 2.229 176.973 174.700 0.074 0.000 1.039 236 T CA 1.503 63.633 62.100 0.050 0.000 1.142 236 T CB -0.454 68.438 68.868 0.041 0.000 0.866 236 T HN 0.582 nan 8.240 nan 0.000 0.444 237 A N 1.858 124.744 122.820 0.110 0.000 1.892 237 A HA -0.195 4.125 4.320 0.000 0.000 0.218 237 A C 2.292 179.944 177.584 0.114 0.000 1.188 237 A CA 2.019 54.149 52.037 0.154 0.000 0.631 237 A CB -0.667 18.502 19.000 0.282 0.000 0.822 237 A HN 0.428 nan 8.150 nan 0.000 0.447 238 R N -0.187 120.373 120.500 0.099 0.000 2.083 238 R HA -0.167 4.173 4.340 0.000 0.000 0.237 238 R C 2.154 178.481 176.300 0.045 0.000 1.137 238 R CA 1.958 58.098 56.100 0.066 0.000 0.951 238 R CB -0.277 30.058 30.300 0.057 0.000 0.851 238 R HN 0.547 nan 8.270 nan 0.000 0.434 239 K N 0.044 120.470 120.400 0.044 0.000 2.097 239 K HA -0.119 4.201 4.320 0.000 0.000 0.206 239 K C 2.076 178.695 176.600 0.032 0.000 1.049 239 K CA 1.568 57.875 56.287 0.033 0.000 0.933 239 K CB -0.103 32.415 32.500 0.030 0.000 0.717 239 K HN 0.255 nan 8.250 nan 0.000 0.442 240 I N 0.918 121.514 120.570 0.043 0.000 2.353 240 I HA -0.242 3.928 4.170 0.000 0.000 0.248 240 I C 2.090 178.225 176.117 0.031 0.000 1.119 240 I CA 0.844 62.169 61.300 0.042 0.000 1.417 240 I CB -0.221 37.814 38.000 0.060 0.000 1.078 240 I HN 0.168 nan 8.210 nan 0.000 0.421 241 N N 1.326 120.043 118.700 0.029 0.000 2.120 241 N HA -0.131 4.609 4.740 0.000 0.000 0.188 241 N C 1.779 177.288 175.510 -0.002 0.000 1.024 241 N CA 1.365 54.417 53.050 0.004 0.000 0.852 241 N CB -0.113 38.374 38.487 -0.001 0.000 1.003 241 N HN 0.243 nan 8.380 nan 0.000 0.424 242 I N 0.112 120.686 120.570 0.007 0.000 2.179 242 I HA -0.231 3.939 4.170 0.000 0.000 0.242 242 I C 2.260 178.381 176.117 0.007 0.000 1.088 242 I CA 1.075 62.378 61.300 0.005 0.000 1.357 242 I CB -0.372 37.633 38.000 0.009 0.000 1.051 242 I HN 0.174 nan 8.210 nan 0.000 0.409 243 A N 0.609 123.436 122.820 0.012 0.000 1.908 243 A HA -0.188 4.132 4.320 0.000 0.000 0.218 243 A C 2.271 179.861 177.584 0.011 0.000 1.181 243 A CA 2.193 54.238 52.037 0.013 0.000 0.627 243 A CB -1.083 17.928 19.000 0.018 0.000 0.818 243 A HN 0.398 nan 8.150 nan 0.000 0.445 244 V N -3.169 116.750 119.914 0.009 0.000 3.573 244 V HA 0.340 4.460 4.120 0.000 0.000 0.270 244 V C 2.163 178.256 176.094 -0.001 0.000 1.221 244 V CA 0.942 63.246 62.300 0.006 0.000 1.163 244 V CB -1.174 30.651 31.823 0.004 0.000 0.847 244 V HN 0.510 nan 8.190 nan 0.000 0.468 245 A N 1.372 124.190 122.820 -0.004 0.000 1.986 245 A HA -0.056 4.264 4.320 0.000 0.000 0.220 245 A C 0.665 178.248 177.584 -0.002 0.000 1.171 245 A CA 2.120 54.153 52.037 -0.007 0.000 0.640 245 A CB -1.856 17.140 19.000 -0.006 0.000 0.811 245 A HN 0.639 nan 8.150 nan 0.000 0.451 246 P HA -0.060 nan 4.420 nan 0.000 0.219 246 P C 0.573 177.877 177.300 0.005 0.000 1.146 246 P CA 0.727 63.829 63.100 0.004 0.000 0.808 246 P CB -0.128 31.576 31.700 0.006 0.000 0.779 250 A N 2.126 124.949 122.820 0.005 0.000 1.933 250 A HA -0.043 4.277 4.320 0.000 0.000 0.218 250 A C 2.124 179.712 177.584 0.006 0.000 1.175 250 A CA 1.394 53.434 52.037 0.005 0.000 0.628 250 A CB -0.432 18.572 19.000 0.006 0.000 0.814 250 A HN 0.143 nan 8.150 nan 0.000 0.444 251 M N -0.013 119.593 119.600 0.009 0.000 2.082 251 M HA -0.145 4.335 4.480 0.000 0.000 0.258 251 M C 2.389 178.696 176.300 0.012 0.000 1.069 251 M CA 1.923 57.230 55.300 0.012 0.000 1.102 251 M CB -1.494 31.116 32.600 0.017 0.000 1.336 251 M HN 0.448 nan 8.290 nan 0.000 0.404 252 S N 0.042 115.749 115.700 0.012 0.000 2.374 252 S HA -0.153 4.317 4.470 0.000 0.000 0.227 252 S C 1.897 176.503 174.600 0.009 0.000 1.037 252 S CA 1.244 59.451 58.200 0.012 0.000 1.024 252 S CB -0.285 62.921 63.200 0.010 0.000 0.861 252 S HN 0.454 nan 8.310 nan 0.000 0.456 253 R N 0.245 120.749 120.500 0.007 0.000 2.093 253 R HA 0.147 4.487 4.340 0.000 0.000 0.224 253 R C 1.880 178.183 176.300 0.004 0.000 1.101 253 R CA 0.930 57.033 56.100 0.005 0.000 0.979 253 R CB -0.221 30.081 30.300 0.004 0.000 0.877 253 R HN 0.375 nan 8.270 nan 0.000 0.441 254 L N -0.947 120.278 121.223 0.003 0.000 2.537 254 L HA 0.297 4.637 4.340 0.000 0.000 0.224 254 L C 0.830 177.701 176.870 0.000 0.000 1.065 254 L CA 0.157 54.996 54.840 -0.000 0.000 0.860 254 L CB 0.094 42.151 42.059 -0.004 0.000 1.086 254 L HN 0.299 nan 8.230 nan 0.000 0.482 255 G N 0.002 108.805 108.800 0.004 0.000 2.787 255 G HA2 -0.187 3.773 3.960 0.000 0.000 0.685 255 G HA3 -0.187 3.773 3.960 0.000 0.000 0.685 255 G C 0.663 175.565 174.900 0.003 0.000 1.437 255 G CA -0.352 44.752 45.100 0.007 0.000 0.872 255 G HN 0.260 nan 8.290 nan 0.000 0.566 256 G N -1.027 107.779 108.800 0.009 0.000 2.402 256 G HA2 0.112 4.072 3.960 0.000 0.000 0.216 256 G HA3 0.112 4.072 3.960 0.000 0.000 0.216 256 G C 1.910 176.790 174.900 -0.033 0.000 1.162 256 G CA 2.162 47.265 45.100 0.004 0.000 0.777 256 G HN 1.319 nan 8.290 nan 0.000 0.539 257 V N 0.843 120.740 119.914 -0.028 0.000 2.307 257 V HA -0.161 3.959 4.120 0.000 0.000 0.245 257 V C 3.163 179.224 176.094 -0.055 0.000 1.045 257 V CA 2.366 64.638 62.300 -0.046 0.000 1.024 257 V CB -0.804 31.011 31.823 -0.012 0.000 0.651 257 V HN 0.369 nan 8.190 nan 0.000 0.449 258 T N 0.297 114.832 114.554 -0.031 0.000 2.737 258 T HA -0.172 4.178 4.350 0.000 0.000 0.265 258 T C 1.898 176.574 174.700 -0.040 0.000 1.038 258 T CA 1.884 63.967 62.100 -0.027 0.000 1.144 258 T CB -0.310 68.550 68.868 -0.014 0.000 0.866 258 T HN 0.367 nan 8.240 nan 0.000 0.434 259 L N 0.800 122.000 121.223 -0.038 0.000 2.012 259 L HA -0.137 4.203 4.340 0.000 0.000 0.210 259 L C 2.518 179.344 176.870 -0.072 0.000 1.073 259 L CA 1.561 56.379 54.840 -0.038 0.000 0.748 259 L CB -0.427 41.621 42.059 -0.018 0.000 0.891 259 L HN 0.144 nan 8.230 nan 0.000 0.431 260 S N -0.286 115.331 115.700 -0.138 0.000 2.368 260 S HA -0.175 4.295 4.470 0.000 0.000 0.225 260 S C 1.885 176.352 174.600 -0.223 0.000 1.030 260 S CA 1.521 59.552 58.200 -0.281 0.000 0.999 260 S CB -0.236 62.569 63.200 -0.657 0.000 0.844 260 S HN 0.426 nan 8.310 nan 0.000 0.459 261 K N 1.207 121.508 120.400 -0.165 0.000 2.103 261 K HA 0.105 4.425 4.320 0.000 0.000 0.204 261 K C 2.392 178.950 176.600 -0.071 0.000 1.052 261 K CA 1.027 57.245 56.287 -0.115 0.000 0.945 261 K CB -0.247 32.203 32.500 -0.083 0.000 0.722 261 K HN 0.325 nan 8.250 nan 0.000 0.443 262 A N 1.253 124.040 122.820 -0.055 0.000 1.897 262 A HA -0.023 4.297 4.320 0.000 0.000 0.215 262 A C 2.405 179.971 177.584 -0.030 0.000 1.181 262 A CA 1.668 53.684 52.037 -0.034 0.000 0.620 262 A CB -0.980 18.006 19.000 -0.024 0.000 0.821 262 A HN 0.384 nan 8.150 nan 0.000 0.443 263 G N -0.116 108.665 108.800 -0.032 0.000 2.402 263 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 263 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 263 G C 1.554 176.445 174.900 -0.015 0.000 1.162 263 G CA 0.995 46.086 45.100 -0.015 0.000 0.777 263 G HN 0.407 nan 8.290 nan 0.000 0.539 264 L N -0.195 121.010 121.223 -0.031 0.000 2.083 264 L HA -0.036 4.304 4.340 0.000 0.000 0.209 264 L C 2.927 179.770 176.870 -0.046 0.000 1.083 264 L CA 1.234 56.053 54.840 -0.036 0.000 0.752 264 L CB -0.320 41.710 42.059 -0.048 0.000 0.899 264 L HN 0.198 nan 8.230 nan 0.000 0.433 265 R N 0.516 120.992 120.500 -0.041 0.000 2.081 265 R HA -0.175 4.165 4.340 0.000 0.000 0.235 265 R C 2.323 178.607 176.300 -0.026 0.000 1.131 265 R CA 1.392 57.472 56.100 -0.034 0.000 0.960 265 R CB -0.233 30.051 30.300 -0.028 0.000 0.856 265 R HN 0.293 nan 8.270 nan 0.000 0.436 266 L N 0.564 121.776 121.223 -0.019 0.000 2.131 266 L HA -0.185 4.155 4.340 0.000 0.000 0.210 266 L C 2.228 179.092 176.870 -0.010 0.000 1.092 266 L CA 1.410 56.243 54.840 -0.011 0.000 0.759 266 L CB -0.204 41.852 42.059 -0.005 0.000 0.903 266 L HN 0.328 nan 8.230 nan 0.000 0.435 267 Q N -0.512 119.279 119.800 -0.015 0.000 2.451 267 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 267 Q C 1.207 177.185 176.000 -0.036 0.000 0.947 267 Q CA 0.613 56.407 55.803 -0.015 0.000 0.937 267 Q CB 0.445 29.179 28.738 -0.008 0.000 1.025 267 Q HN 0.592 nan 8.270 nan 0.000 0.511 268 G N 1.389 110.164 108.800 -0.042 0.000 2.131 268 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 268 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 268 G C -0.060 174.799 174.900 -0.068 0.000 1.000 268 G CA -0.440 44.633 45.100 -0.044 0.000 0.680 268 G HN 0.282 nan 8.290 nan 0.000 0.514 269 I N 1.552 122.070 120.570 -0.087 0.000 2.464 269 I HA 0.252 4.422 4.170 0.000 0.000 0.277 269 I C -0.474 175.600 176.117 -0.071 0.000 1.040 269 I CA -0.823 60.416 61.300 -0.102 0.000 1.153 269 I CB 1.375 39.269 38.000 -0.177 0.000 1.274 269 I HN 0.015 nan 8.210 nan 0.000 0.469 270 D N 5.971 126.340 120.400 -0.052 0.000 2.358 270 D HA 0.081 4.721 4.640 0.000 0.000 0.258 270 D C 0.710 176.983 176.300 -0.044 0.000 1.223 270 D CA 0.137 54.113 54.000 -0.040 0.000 0.886 270 D CB 1.648 42.433 40.800 -0.026 0.000 1.120 270 D HN 0.395 nan 8.370 nan 0.000 0.482 271 V N 1.805 121.687 119.914 -0.053 0.000 3.121 271 V HA 0.497 4.617 4.120 0.000 0.000 0.344 271 V C 0.996 177.055 176.094 -0.060 0.000 1.390 271 V CA 0.360 62.617 62.300 -0.071 0.000 1.177 271 V CB -0.255 31.508 31.823 -0.099 0.000 1.163 271 V HN 0.722 nan 8.190 nan 0.000 0.484 272 G N 1.167 109.957 108.800 -0.017 0.000 2.601 272 G HA2 -0.186 3.774 3.960 0.000 0.000 0.252 272 G HA3 -0.186 3.774 3.960 0.000 0.000 0.252 272 G C -0.700 174.221 174.900 0.035 0.000 1.294 272 G CA 0.447 45.564 45.100 0.028 0.000 0.912 272 G HN 0.612 nan 8.290 nan 0.000 0.574 273 D N 0.740 121.197 120.400 0.094 0.000 2.414 273 D HA 0.688 5.328 4.640 0.000 0.000 0.241 273 D C -2.193 174.209 176.300 0.170 0.000 1.008 273 D CA -0.969 53.082 54.000 0.084 0.000 1.001 273 D CB 1.401 42.235 40.800 0.058 0.000 1.277 273 D HN 0.257 nan 8.370 nan 0.000 0.538 274 P HA 0.296 nan 4.420 nan 0.000 0.274 274 P C -0.470 176.900 177.300 0.116 0.000 1.246 274 P CA -0.332 62.870 63.100 0.171 0.000 0.795 274 P CB 0.774 32.521 31.700 0.078 0.000 1.006 275 R N 0.677 121.220 120.500 0.071 0.000 2.404 275 R HA 0.383 4.723 4.340 0.000 0.000 0.291 275 R C -0.044 176.228 176.300 -0.047 0.000 1.025 275 R CA -0.895 55.150 56.100 -0.093 0.000 0.991 275 R CB 0.265 30.404 30.300 -0.268 0.000 1.053 275 R HN 0.447 nan 8.270 nan 0.000 0.479 276 L N 4.557 125.746 121.223 -0.058 0.000 2.543 276 L HA -0.009 4.331 4.340 0.000 0.000 0.285 276 L C -0.917 175.925 176.870 -0.045 0.000 1.236 276 L CA -0.696 54.118 54.840 -0.042 0.000 0.871 276 L CB 0.339 42.373 42.059 -0.042 0.000 1.121 276 L HN 0.531 nan 8.230 nan 0.000 0.501 277 P HA 0.002 nan 4.420 nan 0.000 0.249 277 P C -0.165 177.124 177.300 -0.019 0.000 1.229 277 P CA 0.161 63.244 63.100 -0.028 0.000 0.788 277 P CB 0.385 32.067 31.700 -0.030 0.000 1.072 278 Q N 0.945 120.737 119.800 -0.013 0.000 2.394 278 Q HA 0.332 4.672 4.340 0.000 0.000 0.248 278 Q C 0.383 176.384 176.000 0.003 0.000 0.992 278 Q CA -0.151 55.651 55.803 -0.001 0.000 0.888 278 Q CB 1.722 30.468 28.738 0.013 0.000 1.257 278 Q HN 0.043 nan 8.270 nan 0.000 0.462 279 V N -2.735 117.182 119.914 0.004 0.000 3.007 279 V HA 0.874 4.994 4.120 0.000 0.000 0.311 279 V C -0.402 175.695 176.094 0.005 0.000 1.120 279 V CA -1.344 60.958 62.300 0.004 0.000 0.980 279 V CB 1.556 33.378 31.823 -0.002 0.000 1.033 279 V HN 0.852 nan 8.190 nan 0.000 0.429 280 A N 2.255 125.079 122.820 0.007 0.000 2.445 280 A HA 0.757 5.077 4.320 0.000 0.000 0.242 280 A C 0.854 178.437 177.584 -0.001 0.000 1.075 280 A CA 0.269 52.308 52.037 0.004 0.000 0.777 280 A CB 0.096 19.100 19.000 0.006 0.000 1.013 280 A HN 2.366 nan 8.150 nan 0.000 0.493 281 A N 1.825 124.642 122.820 -0.005 0.000 2.498 281 A HA 0.499 4.819 4.320 0.000 0.000 0.239 281 A C 1.044 178.626 177.584 -0.003 0.000 1.068 281 A CA 0.445 52.479 52.037 -0.005 0.000 0.766 281 A CB -0.522 18.474 19.000 -0.008 0.000 1.003 281 A HN 1.587 nan 8.150 nan 0.000 0.497 282 T N 0.582 115.135 114.554 -0.003 0.000 2.828 282 T HA 0.364 4.714 4.350 0.000 0.000 0.290 282 T C -1.857 172.842 174.700 -0.002 0.000 1.019 282 T CA -1.136 60.963 62.100 -0.002 0.000 1.031 282 T CB 0.468 69.335 68.868 -0.001 0.000 1.001 282 T HN 0.348 nan 8.240 nan 0.000 0.531 283 P HA -0.158 nan 4.420 nan 0.000 0.216 283 P C 1.711 179.010 177.300 -0.001 0.000 1.153 283 P CA 1.168 64.267 63.100 -0.002 0.000 0.858 283 P CB 0.010 31.710 31.700 -0.001 0.000 0.789 284 E N 0.248 120.448 120.200 -0.001 0.000 2.150 284 E HA -0.197 4.153 4.350 0.000 0.000 0.193 284 E C 1.864 178.463 176.600 -0.000 0.000 0.985 284 E CA 1.144 57.544 56.400 -0.000 0.000 0.814 284 E CB -1.047 28.653 29.700 -0.000 0.000 0.752 284 E HN 0.395 nan 8.360 nan 0.000 0.466 285 Q N 0.587 120.386 119.800 -0.001 0.000 2.079 285 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 285 Q C 2.536 178.535 176.000 -0.002 0.000 0.974 285 Q CA 1.255 57.058 55.803 -0.001 0.000 0.840 285 Q CB -0.174 28.563 28.738 -0.002 0.000 0.898 285 Q HN 0.324 nan 8.270 nan 0.000 0.430 286 I N 1.225 121.793 120.570 -0.003 0.000 2.163 286 I HA -0.306 3.864 4.170 0.000 0.000 0.243 286 I C 1.752 177.868 176.117 -0.002 0.000 1.085 286 I CA 1.112 62.410 61.300 -0.003 0.000 1.347 286 I CB -0.430 37.568 38.000 -0.004 0.000 1.044 286 I HN 0.185 nan 8.210 nan 0.000 0.408 287 D N 1.174 121.574 120.400 -0.001 0.000 2.133 287 D HA -0.220 4.420 4.640 0.000 0.000 0.192 287 D C 2.214 178.515 176.300 0.001 0.000 1.001 287 D CA 1.929 55.930 54.000 0.000 0.000 0.844 287 D CB -0.152 40.648 40.800 0.000 0.000 0.944 287 D HN 0.413 nan 8.370 nan 0.000 0.447 288 A N 0.591 123.412 122.820 0.001 0.000 1.929 288 A HA -0.109 4.211 4.320 0.000 0.000 0.216 288 A C 2.153 179.738 177.584 0.002 0.000 1.176 288 A CA 0.769 52.807 52.037 0.002 0.000 0.628 288 A CB -0.603 18.398 19.000 0.001 0.000 0.816 288 A HN 0.213 nan 8.150 nan 0.000 0.444 289 L N 0.043 121.267 121.223 0.001 0.000 2.012 289 L HA -0.104 4.236 4.340 0.000 0.000 0.210 289 L C 2.677 179.549 176.870 0.004 0.000 1.073 289 L CA 2.273 57.114 54.840 0.002 0.000 0.748 289 L CB -0.989 41.070 42.059 -0.001 0.000 0.891 289 L HN 0.352 nan 8.230 nan 0.000 0.431 290 A N -0.549 122.273 122.820 0.003 0.000 1.908 290 A HA -0.154 4.166 4.320 0.000 0.000 0.218 290 A C 2.459 180.047 177.584 0.006 0.000 1.181 290 A CA 2.113 54.152 52.037 0.004 0.000 0.627 290 A CB -1.233 17.769 19.000 0.003 0.000 0.818 290 A HN 0.598 nan 8.150 nan 0.000 0.445 291 A N -0.120 122.703 122.820 0.005 0.000 1.877 291 A HA -0.199 4.121 4.320 0.000 0.000 0.216 291 A C 1.818 179.406 177.584 0.007 0.000 1.186 291 A CA 1.919 53.959 52.037 0.005 0.000 0.620 291 A CB -0.642 18.361 19.000 0.004 0.000 0.822 291 A HN 0.464 nan 8.150 nan 0.000 0.443 292 D N -0.364 120.040 120.400 0.006 0.000 2.123 292 D HA -0.157 4.483 4.640 0.000 0.000 0.196 292 D C 2.036 178.343 176.300 0.010 0.000 0.992 292 D CA 1.528 55.533 54.000 0.008 0.000 0.833 292 D CB -0.343 40.461 40.800 0.007 0.000 0.954 292 D HN 0.506 nan 8.370 nan 0.000 0.455 293 M N -0.019 119.588 119.600 0.012 0.000 2.175 293 M HA -0.094 4.386 4.480 0.000 0.000 0.264 293 M C 2.269 178.579 176.300 0.016 0.000 1.063 293 M CA 1.180 56.489 55.300 0.016 0.000 1.119 293 M CB -0.062 32.547 32.600 0.016 0.000 1.377 293 M HN -0.087 nan 8.290 nan 0.000 0.415 294 R N 0.211 120.718 120.500 0.013 0.000 2.081 294 R HA -0.085 4.255 4.340 0.000 0.000 0.235 294 R C 2.377 178.684 176.300 0.012 0.000 1.131 294 R CA 1.513 57.620 56.100 0.012 0.000 0.960 294 R CB -0.574 29.732 30.300 0.010 0.000 0.856 294 R HN 0.375 nan 8.270 nan 0.000 0.436 295 A N 1.295 124.121 122.820 0.011 0.000 1.902 295 A HA -0.088 4.232 4.320 0.000 0.000 0.217 295 A C 2.216 179.807 177.584 0.012 0.000 1.181 295 A CA 1.673 53.716 52.037 0.010 0.000 0.623 295 A CB -0.490 18.515 19.000 0.008 0.000 0.818 295 A HN 0.391 nan 8.150 nan 0.000 0.443 296 A N -1.320 121.508 122.820 0.013 0.000 2.235 296 A HA 0.353 4.673 4.320 0.000 0.000 0.208 296 A C 1.165 178.761 177.584 0.019 0.000 1.172 296 A CA 1.022 53.068 52.037 0.016 0.000 0.786 296 A CB -0.751 18.259 19.000 0.017 0.000 0.804 296 A HN 1.035 nan 8.150 nan 0.000 0.479 297 S N -2.273 113.438 115.700 0.018 0.000 3.635 297 S HA -0.180 4.290 4.470 0.000 0.000 0.328 297 S C 0.697 175.312 174.600 0.025 0.000 1.135 297 S CA 0.887 59.099 58.200 0.020 0.000 0.942 297 S CB -2.420 60.791 63.200 0.019 0.000 0.930 297 S HN 1.611 nan 8.310 nan 0.000 0.512 298 V N -2.819 117.111 119.914 0.027 0.000 3.319 298 V HA 0.759 4.879 4.120 0.000 0.000 0.317 298 V C -0.039 176.074 176.094 0.032 0.000 1.411 298 V CA -0.146 62.175 62.300 0.034 0.000 1.112 298 V CB 0.726 32.574 31.823 0.042 0.000 1.031 298 V HN 0.382 nan 8.190 nan 0.000 0.448 299 L N 0.805 122.042 121.223 0.024 0.000 2.526 299 L HA 0.863 5.203 4.340 0.000 0.000 0.263 299 L C 0.026 176.905 176.870 0.016 0.000 0.943 299 L CA -0.029 54.823 54.840 0.020 0.000 0.859 299 L CB 1.807 43.876 42.059 0.016 0.000 1.313 299 L HN 0.390 nan 8.230 nan 0.000 0.406 300 R N 0.000 120.509 120.500 0.015 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 30.307 30.300 0.012 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535