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 1xxx_1_E 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 NIVGVKDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLAM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLCNAMSRLG 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 0.000 175.798 175.800 -0.003 0.000 0.967 6 F CA 0.000 58.000 58.000 0.001 0.000 1.383 6 F CB 0.000 39.001 39.000 0.002 0.000 1.145 7 D N 3.585 123.237 120.400 -1.247 0.000 3.391 7 D HA 0.069 4.708 4.640 -0.001 0.000 0.118 7 D C -0.095 175.763 176.300 -0.736 0.000 0.838 7 D CA 0.130 53.468 54.000 -1.103 0.000 1.987 7 D CB 0.198 40.751 40.800 -0.411 0.000 0.979 7 D HN 0.343 nan 8.370 nan 0.000 0.907 8 V N 2.203 121.652 119.914 -0.776 0.000 2.343 8 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 8 V C 2.748 178.761 176.094 -0.134 0.000 1.051 8 V CA 2.447 64.576 62.300 -0.285 0.000 1.036 8 V CB -0.744 31.021 31.823 -0.097 0.000 0.654 8 V HN 0.631 nan 8.190 nan 0.000 0.451 9 A N 0.110 122.837 122.820 -0.154 0.000 1.908 9 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 9 A C 2.404 179.933 177.584 -0.091 0.000 1.181 9 A CA 2.305 54.290 52.037 -0.086 0.000 0.627 9 A CB -0.773 18.167 19.000 -0.100 0.000 0.818 9 A HN 0.591 nan 8.150 nan 0.000 0.445 10 A N -1.128 121.608 122.820 -0.139 0.000 1.929 10 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 10 A C 2.213 179.718 177.584 -0.132 0.000 1.176 10 A CA 1.163 53.123 52.037 -0.127 0.000 0.628 10 A CB -0.290 18.630 19.000 -0.132 0.000 0.816 10 A HN 0.374 nan 8.150 nan 0.000 0.444 11 R N -0.845 119.568 120.500 -0.145 0.000 2.173 11 R HA 0.234 4.574 4.340 -0.001 0.000 0.208 11 R C 1.450 177.691 176.300 -0.099 0.000 1.035 11 R CA 0.746 56.768 56.100 -0.131 0.000 1.004 11 R CB -0.248 29.975 30.300 -0.129 0.000 0.917 11 R HN 0.546 nan 8.270 nan 0.000 0.462 12 L N -1.632 119.549 121.223 -0.071 0.000 2.685 12 L HA 0.303 4.643 4.340 -0.001 0.000 0.235 12 L C 0.774 177.601 176.870 -0.071 0.000 1.070 12 L CA 0.331 55.129 54.840 -0.070 0.000 0.888 12 L CB 0.450 42.471 42.059 -0.063 0.000 1.203 12 L HN 0.254 nan 8.230 nan 0.000 0.499 13 G N 0.547 109.339 108.800 -0.014 0.000 2.525 13 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.685 13 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.685 13 G C 0.232 175.194 174.900 0.103 0.000 1.290 13 G CA -0.063 45.035 45.100 -0.003 0.000 0.915 13 G HN 0.077 nan 8.290 nan 0.000 0.548 14 T N -2.859 111.714 114.554 0.031 0.000 2.987 14 T HA 0.539 4.889 4.350 -0.001 0.000 0.248 14 T C 0.512 175.180 174.700 -0.054 0.000 0.997 14 T CA 1.256 63.353 62.100 -0.005 0.000 1.013 14 T CB 0.422 69.227 68.868 -0.105 0.000 1.077 14 T HN 1.613 nan 8.240 nan 0.000 0.483 15 L N 1.810 123.004 121.223 -0.049 0.000 2.406 15 L HA 0.745 5.085 4.340 -0.001 0.000 0.270 15 L C -1.947 174.906 176.870 -0.027 0.000 0.982 15 L CA -1.148 53.673 54.840 -0.032 0.000 0.843 15 L CB 1.306 43.342 42.059 -0.038 0.000 1.225 15 L HN 0.132 nan 8.230 nan 0.000 0.412 16 L N 3.404 124.613 121.223 -0.023 0.000 2.341 16 L HA 0.733 5.073 4.340 -0.001 0.000 0.267 16 L C 0.230 177.049 176.870 -0.084 0.000 1.009 16 L CA -0.274 54.515 54.840 -0.084 0.000 0.819 16 L CB 2.373 44.337 42.059 -0.159 0.000 1.323 16 L HN 0.466 nan 8.230 nan 0.000 0.425 17 T N 1.064 115.535 114.554 -0.139 0.000 2.829 17 T HA 0.567 4.916 4.350 -0.001 0.000 0.282 17 T C 0.116 174.703 174.700 -0.188 0.000 0.990 17 T CA -0.520 61.452 62.100 -0.215 0.000 1.028 17 T CB 1.483 70.121 68.868 -0.383 0.000 0.951 17 T HN 0.666 nan 8.240 nan 0.000 0.460 18 A N 4.809 127.544 122.820 -0.140 0.000 2.906 18 A HA 0.349 4.669 4.320 -0.001 0.000 0.289 18 A C 0.450 178.044 177.584 0.016 0.000 1.675 18 A CA -0.293 51.705 52.037 -0.065 0.000 1.372 18 A CB -0.690 18.295 19.000 -0.024 0.000 1.091 18 A HN 0.894 nan 8.150 nan 0.000 0.579 19 M N 3.778 123.360 119.600 -0.030 0.000 2.228 19 M HA 0.310 4.789 4.480 -0.001 0.000 0.351 19 M C 0.439 176.846 176.300 0.178 0.000 1.233 19 M CA -0.337 55.004 55.300 0.069 0.000 1.129 19 M CB 0.744 33.333 32.600 -0.019 0.000 1.604 19 M HN 0.596 nan 8.290 nan 0.000 0.457 20 V N 2.532 122.642 119.914 0.326 0.000 3.178 20 V HA 0.166 4.286 4.120 -0.001 0.000 0.306 20 V C 0.044 176.082 176.094 -0.094 0.000 1.107 20 V CA -0.266 62.035 62.300 0.001 0.000 1.195 20 V CB 0.276 32.004 31.823 -0.158 0.000 0.993 20 V HN 0.867 nan 8.190 nan 0.000 0.493 21 T N 5.622 120.026 114.554 -0.250 0.000 2.781 21 T HA 0.430 4.779 4.350 -0.001 0.000 0.305 21 T C -2.509 171.738 174.700 -0.756 0.000 1.001 21 T CA -0.830 61.031 62.100 -0.399 0.000 0.950 21 T CB 1.013 69.652 68.868 -0.382 0.000 0.955 21 T HN 0.718 nan 8.240 nan 0.000 0.471 22 P HA 0.263 nan 4.420 nan 0.000 0.268 22 P C -0.832 176.208 177.300 -0.432 0.000 1.204 22 P CA -0.068 62.796 63.100 -0.392 0.000 0.768 22 P CB 0.265 31.867 31.700 -0.163 0.000 0.842 23 F N 0.337 120.283 119.950 -0.008 0.000 2.522 23 F HA 0.367 4.894 4.527 -0.001 0.000 0.324 23 F C 1.119 176.914 175.800 -0.009 0.000 1.077 23 F CA -0.814 57.181 58.000 -0.008 0.000 0.944 23 F CB 1.557 40.551 39.000 -0.010 0.000 1.175 23 F HN 0.178 nan 8.300 nan 0.000 0.468 24 S N 0.702 116.527 115.700 0.208 0.000 2.640 24 S HA 0.165 4.634 4.470 -0.001 0.000 0.262 24 S C 1.456 176.108 174.600 0.087 0.000 1.232 24 S CA -0.105 58.157 58.200 0.104 0.000 0.988 24 S CB 0.775 64.018 63.200 0.071 0.000 1.034 24 S HN 0.922 nan 8.310 nan 0.000 0.569 25 G N 1.613 110.442 108.800 0.049 0.000 2.513 25 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 25 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 25 G C 0.802 175.713 174.900 0.018 0.000 1.160 25 G CA 1.334 46.452 45.100 0.031 0.000 0.767 25 G HN 0.840 nan 8.290 nan 0.000 0.571 26 D N -0.213 120.193 120.400 0.010 0.000 2.378 26 D HA 0.209 4.849 4.640 -0.001 0.000 0.227 26 D C 1.760 178.036 176.300 -0.039 0.000 1.012 26 D CA 0.935 54.928 54.000 -0.012 0.000 0.905 26 D CB -0.622 40.171 40.800 -0.012 0.000 0.895 26 D HN 0.646 nan 8.370 nan 0.000 0.532 27 G N 0.121 108.902 108.800 -0.032 0.000 2.195 27 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.246 27 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.246 27 G C 0.455 175.244 174.900 -0.187 0.000 0.984 27 G CA 0.418 45.434 45.100 -0.140 0.000 0.633 27 G HN 0.844 nan 8.290 nan 0.000 0.525 28 S N 0.287 115.968 115.700 -0.032 0.000 2.593 28 S HA 0.614 5.084 4.470 -0.001 0.000 0.269 28 S C 0.563 175.276 174.600 0.189 0.000 1.334 28 S CA -0.144 58.068 58.200 0.019 0.000 1.015 28 S CB 1.848 65.062 63.200 0.023 0.000 0.912 28 S HN 1.497 nan 8.310 nan 0.000 0.541 29 L N 1.651 123.002 121.223 0.213 0.000 2.525 29 L HA 0.269 4.608 4.340 -0.001 0.000 0.278 29 L C -0.109 176.856 176.870 0.159 0.000 1.218 29 L CA 0.895 55.903 54.840 0.281 0.000 0.878 29 L CB 0.067 42.232 42.059 0.177 0.000 1.127 29 L HN 0.849 nan 8.230 nan 0.000 0.492 30 D N 2.363 122.833 120.400 0.115 0.000 2.438 30 D HA 0.182 4.822 4.640 -0.001 0.000 0.257 30 D C 0.957 177.266 176.300 0.016 0.000 1.148 30 D CA 0.290 54.322 54.000 0.053 0.000 0.902 30 D CB 0.938 41.763 40.800 0.042 0.000 1.062 30 D HN 0.742 nan 8.370 nan 0.000 0.518 31 T N 0.016 114.582 114.554 0.021 0.000 2.942 31 T HA 0.004 4.354 4.350 -0.001 0.000 0.265 31 T C 1.946 176.648 174.700 0.002 0.000 1.062 31 T CA 0.774 62.879 62.100 0.008 0.000 1.139 31 T CB -0.019 68.856 68.868 0.012 0.000 0.883 31 T HN 0.211 nan 8.240 nan 0.000 0.468 32 A N 1.969 124.792 122.820 0.006 0.000 1.883 32 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 32 A C 2.612 180.195 177.584 -0.001 0.000 1.186 32 A CA 2.241 54.280 52.037 0.003 0.000 0.624 32 A CB -1.549 17.454 19.000 0.005 0.000 0.822 32 A HN 0.532 nan 8.150 nan 0.000 0.444 33 T N 0.125 114.676 114.554 -0.006 0.000 2.821 33 T HA 0.058 4.408 4.350 -0.001 0.000 0.267 33 T C 2.214 176.904 174.700 -0.017 0.000 1.046 33 T CA 1.345 63.436 62.100 -0.014 0.000 1.139 33 T CB -0.428 68.428 68.868 -0.021 0.000 0.871 33 T HN 0.604 nan 8.240 nan 0.000 0.454 34 A N 1.628 124.434 122.820 -0.024 0.000 1.908 34 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 34 A C 2.645 180.225 177.584 -0.007 0.000 1.181 34 A CA 1.950 53.972 52.037 -0.025 0.000 0.627 34 A CB -1.132 17.848 19.000 -0.033 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.445 35 A N -0.448 122.370 122.820 -0.003 0.000 1.902 35 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 35 A C 2.255 179.847 177.584 0.014 0.000 1.181 35 A CA 1.521 53.560 52.037 0.004 0.000 0.623 35 A CB -0.474 18.528 19.000 0.003 0.000 0.818 35 A HN 0.551 nan 8.150 nan 0.000 0.443 36 R N -1.307 119.201 120.500 0.013 0.000 2.081 36 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 36 R C 2.124 178.455 176.300 0.051 0.000 1.131 36 R CA 1.513 57.627 56.100 0.022 0.000 0.960 36 R CB -0.499 29.802 30.300 0.003 0.000 0.856 36 R HN 0.511 nan 8.270 nan 0.000 0.436 37 L N 0.525 121.773 121.223 0.042 0.000 2.072 37 L HA 0.022 4.362 4.340 -0.001 0.000 0.205 37 L C 2.230 179.156 176.870 0.093 0.000 1.079 37 L CA 1.767 56.656 54.840 0.081 0.000 0.752 37 L CB -0.631 41.462 42.059 0.057 0.000 0.906 37 L HN 0.081 nan 8.230 nan 0.000 0.436 38 A N -0.168 122.677 122.820 0.041 0.000 1.883 38 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 38 A C 2.159 179.754 177.584 0.019 0.000 1.186 38 A CA 1.982 54.029 52.037 0.016 0.000 0.624 38 A CB -0.913 18.087 19.000 -0.000 0.000 0.822 38 A HN 0.618 nan 8.150 nan 0.000 0.444 39 N N -0.987 117.733 118.700 0.034 0.000 2.069 39 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 39 N C 1.711 177.247 175.510 0.042 0.000 1.031 39 N CA 1.925 54.994 53.050 0.032 0.000 0.852 39 N CB -0.599 37.910 38.487 0.037 0.000 1.018 39 N HN 0.817 nan 8.380 nan 0.000 0.423 40 H N 0.972 120.038 119.070 -0.007 0.000 2.321 40 H HA 0.046 4.602 4.556 -0.001 0.000 0.300 40 H C 2.180 177.503 175.328 -0.008 0.000 1.087 40 H CA 1.480 57.526 56.048 -0.003 0.000 1.319 40 H CB -0.411 29.354 29.762 0.003 0.000 1.379 40 H HN 0.101 nan 8.280 nan 0.000 0.501 41 L N -0.557 120.589 121.223 -0.127 0.000 2.093 41 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 41 L C 2.556 179.329 176.870 -0.161 0.000 1.085 41 L CA 0.836 55.562 54.840 -0.190 0.000 0.755 41 L CB -0.294 41.712 42.059 -0.089 0.000 0.904 41 L HN 0.214 nan 8.230 nan 0.000 0.435 42 V N -0.347 119.506 119.914 -0.101 0.000 2.358 42 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 42 V C 2.017 178.057 176.094 -0.090 0.000 1.047 42 V CA 1.812 64.065 62.300 -0.079 0.000 1.035 42 V CB -0.476 31.320 31.823 -0.046 0.000 0.658 42 V HN 0.413 nan 8.190 nan 0.000 0.452 43 D N -0.566 119.774 120.400 -0.101 0.000 2.219 43 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 43 D C 2.278 178.507 176.300 -0.118 0.000 0.970 43 D CA 0.768 54.716 54.000 -0.086 0.000 0.851 43 D CB -0.185 40.580 40.800 -0.058 0.000 0.943 43 D HN 0.357 nan 8.370 nan 0.000 0.488 44 Q N -0.697 118.979 119.800 -0.207 0.000 2.369 44 Q HA 0.084 4.424 4.340 -0.001 0.000 0.206 44 Q C 1.405 177.341 176.000 -0.106 0.000 0.963 44 Q CA 1.023 56.712 55.803 -0.190 0.000 0.894 44 Q CB 0.719 29.264 28.738 -0.322 0.000 0.965 44 Q HN 0.426 nan 8.270 nan 0.000 0.475 45 G N -0.860 107.885 108.800 -0.093 0.000 2.370 45 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.174 45 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.174 45 G C 0.115 174.982 174.900 -0.056 0.000 1.002 45 G CA -0.272 44.793 45.100 -0.059 0.000 0.730 45 G HN 0.259 nan 8.290 nan 0.000 0.497 46 C N 2.720 121.979 119.300 -0.069 0.000 2.653 46 C HA 0.463 4.923 4.460 -0.001 0.000 0.421 46 C C 1.319 176.273 174.990 -0.060 0.000 1.334 46 C CA 0.736 59.716 59.018 -0.064 0.000 1.885 46 C CB 0.686 28.378 27.740 -0.080 0.000 2.645 46 C HN 0.598 nan 8.230 nan 0.000 0.601 47 D N 0.656 121.022 120.400 -0.057 0.000 2.395 47 D HA 0.304 4.944 4.640 -0.001 0.000 0.213 47 D C 0.489 176.755 176.300 -0.058 0.000 1.110 47 D CA 0.080 54.047 54.000 -0.056 0.000 0.835 47 D CB 0.238 41.005 40.800 -0.056 0.000 0.965 47 D HN 0.697 nan 8.370 nan 0.000 0.505 48 G N -0.478 108.284 108.800 -0.063 0.000 2.660 48 G HA2 0.618 4.578 3.960 -0.001 0.000 0.290 48 G HA3 0.618 4.578 3.960 -0.001 0.000 0.290 48 G C -1.946 172.906 174.900 -0.080 0.000 1.432 48 G CA -0.933 44.128 45.100 -0.066 0.000 0.807 48 G HN 0.095 nan 8.290 nan 0.000 0.485 49 L N 0.044 121.220 121.223 -0.078 0.000 2.455 49 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 49 L C -0.620 176.189 176.870 -0.102 0.000 0.968 49 L CA -1.134 53.650 54.840 -0.093 0.000 0.827 49 L CB 2.555 44.572 42.059 -0.069 0.000 1.317 49 L HN 0.319 nan 8.230 nan 0.000 0.407 50 V N 3.202 123.044 119.914 -0.120 0.000 2.383 50 V HA 0.377 4.496 4.120 -0.001 0.000 0.275 50 V C 0.029 176.078 176.094 -0.075 0.000 1.036 50 V CA -0.652 61.580 62.300 -0.113 0.000 0.889 50 V CB 1.706 33.439 31.823 -0.149 0.000 0.985 50 V HN 0.490 nan 8.190 nan 0.000 0.459 51 V N 2.094 121.972 119.914 -0.060 0.000 2.547 51 V HA 0.713 4.832 4.120 -0.001 0.000 0.299 51 V C 0.466 176.545 176.094 -0.025 0.000 1.040 51 V CA -0.360 61.916 62.300 -0.040 0.000 0.913 51 V CB 1.282 33.081 31.823 -0.041 0.000 0.992 51 V HN 0.966 nan 8.190 nan 0.000 0.449 52 S N 1.782 117.476 115.700 -0.010 0.000 3.698 52 S HA -0.125 4.345 4.470 -0.001 0.000 0.338 52 S C 0.769 175.380 174.600 0.019 0.000 1.089 52 S CA 0.740 58.947 58.200 0.010 0.000 0.991 52 S CB -1.708 61.502 63.200 0.015 0.000 0.909 52 S HN 1.857 nan 8.310 nan 0.000 0.485 53 G N 0.999 109.808 108.800 0.015 0.000 2.510 53 G HA2 0.471 4.431 3.960 -0.001 0.000 0.280 53 G HA3 0.471 4.431 3.960 -0.001 0.000 0.280 53 G C 0.951 175.884 174.900 0.055 0.000 1.386 53 G CA 0.265 45.389 45.100 0.040 0.000 1.047 53 G HN 0.383 nan 8.290 nan 0.000 0.527 54 T N 0.054 114.662 114.554 0.090 0.000 2.684 54 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 54 T C 2.494 177.220 174.700 0.043 0.000 1.036 54 T CA 2.044 64.180 62.100 0.061 0.000 1.148 54 T CB -0.487 68.441 68.868 0.100 0.000 0.863 54 T HN 0.408 nan 8.240 nan 0.000 0.436 55 T N 1.062 115.650 114.554 0.058 0.000 2.995 55 T HA 0.072 4.422 4.350 -0.001 0.000 0.269 55 T C 2.066 176.782 174.700 0.027 0.000 1.091 55 T CA 0.950 63.080 62.100 0.048 0.000 1.128 55 T CB -0.441 68.483 68.868 0.094 0.000 0.891 55 T HN 0.528 nan 8.240 nan 0.000 0.492 56 G N 0.726 109.542 108.800 0.027 0.000 3.026 56 G HA2 0.100 4.060 3.960 -0.001 0.000 0.208 56 G HA3 0.100 4.060 3.960 -0.001 0.000 0.208 56 G C 0.164 175.074 174.900 0.017 0.000 1.169 56 G CA -0.194 44.906 45.100 -0.000 0.000 0.788 56 G HN 0.574 nan 8.290 nan 0.000 0.533 57 E N -0.284 119.940 120.200 0.039 0.000 2.416 57 E HA -0.270 4.080 4.350 -0.001 0.000 0.249 57 E C 1.825 178.475 176.600 0.083 0.000 1.124 57 E CA 0.236 56.684 56.400 0.080 0.000 0.732 57 E CB -1.600 28.212 29.700 0.186 0.000 1.286 57 E HN 0.634 nan 8.360 nan 0.000 0.394 58 S N -1.202 114.526 115.700 0.047 0.000 2.407 58 S HA -0.169 4.300 4.470 -0.001 0.000 0.235 58 S C -0.705 173.911 174.600 0.026 0.000 1.036 58 S CA 1.290 59.516 58.200 0.044 0.000 1.013 58 S CB -0.741 62.482 63.200 0.037 0.000 0.820 58 S HN 0.220 nan 8.310 nan 0.000 0.476 59 P HA 0.005 nan 4.420 nan 0.000 0.220 59 P C 1.361 178.654 177.300 -0.013 0.000 1.148 59 P CA 1.633 64.699 63.100 -0.056 0.000 0.803 59 P CB -0.340 31.284 31.700 -0.127 0.000 0.782 60 T N -6.203 108.361 114.554 0.016 0.000 3.044 60 T HA 0.135 4.485 4.350 -0.001 0.000 0.260 60 T C 0.630 175.337 174.700 0.011 0.000 1.019 60 T CA -0.177 61.922 62.100 -0.001 0.000 0.921 60 T CB -0.813 68.042 68.868 -0.022 0.000 1.053 60 T HN 0.082 nan 8.240 nan 0.000 0.533 61 T N 1.361 115.958 114.554 0.072 0.000 2.929 61 T HA 0.591 4.941 4.350 -0.001 0.000 0.284 61 T C 0.302 175.045 174.700 0.073 0.000 1.014 61 T CA -0.558 61.597 62.100 0.091 0.000 1.051 61 T CB 1.478 70.444 68.868 0.162 0.000 1.028 61 T HN 0.323 nan 8.240 nan 0.000 0.485 62 T N -0.295 114.297 114.554 0.063 0.000 2.874 62 T HA 0.272 4.621 4.350 -0.001 0.000 0.281 62 T C 0.643 175.393 174.700 0.084 0.000 0.994 62 T CA -0.670 61.468 62.100 0.063 0.000 1.015 62 T CB 0.587 69.478 68.868 0.039 0.000 1.028 62 T HN 0.505 nan 8.240 nan 0.000 0.523 63 D N 1.809 122.271 120.400 0.104 0.000 2.133 63 D HA -0.082 4.557 4.640 -0.001 0.000 0.192 63 D C 2.312 178.654 176.300 0.070 0.000 1.001 63 D CA 1.983 56.050 54.000 0.111 0.000 0.844 63 D CB -0.963 39.919 40.800 0.138 0.000 0.944 63 D HN 0.831 nan 8.370 nan 0.000 0.447 64 G N 0.523 109.356 108.800 0.055 0.000 2.418 64 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 64 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 64 G C 1.537 176.463 174.900 0.044 0.000 1.158 64 G CA 0.699 45.824 45.100 0.041 0.000 0.771 64 G HN 0.315 nan 8.290 nan 0.000 0.545 65 E N 0.248 120.481 120.200 0.055 0.000 2.072 65 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 65 E C 2.531 179.169 176.600 0.063 0.000 0.985 65 E CA 0.824 57.266 56.400 0.069 0.000 0.801 65 E CB -0.053 29.706 29.700 0.098 0.000 0.750 65 E HN 0.367 nan 8.360 nan 0.000 0.452 66 K N 0.340 120.776 120.400 0.060 0.000 2.097 66 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 66 K C 2.039 178.653 176.600 0.024 0.000 1.049 66 K CA 0.820 57.133 56.287 0.044 0.000 0.933 66 K CB 0.045 32.572 32.500 0.045 0.000 0.717 66 K HN 0.090 nan 8.250 nan 0.000 0.442 67 I N 1.310 121.894 120.570 0.025 0.000 2.286 67 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 67 I C 2.339 178.460 176.117 0.007 0.000 1.104 67 I CA 1.344 62.651 61.300 0.011 0.000 1.397 67 I CB -0.905 37.105 38.000 0.015 0.000 1.072 67 I HN 0.263 nan 8.210 nan 0.000 0.417 68 E N 0.921 121.131 120.200 0.017 0.000 2.058 68 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 68 E C 2.275 178.880 176.600 0.009 0.000 0.997 68 E CA 1.448 57.858 56.400 0.015 0.000 0.801 68 E CB -0.101 29.614 29.700 0.026 0.000 0.746 68 E HN 0.267 nan 8.360 nan 0.000 0.450 69 L N 0.663 121.894 121.223 0.013 0.000 1.989 69 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 69 L C 2.318 179.180 176.870 -0.014 0.000 1.071 69 L CA 1.593 56.434 54.840 0.001 0.000 0.749 69 L CB -0.789 41.273 42.059 0.004 0.000 0.890 69 L HN 0.308 nan 8.230 nan 0.000 0.431 70 L N 0.124 121.336 121.223 -0.018 0.000 2.021 70 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 70 L C 2.767 179.611 176.870 -0.043 0.000 1.074 70 L CA 2.322 57.139 54.840 -0.038 0.000 0.760 70 L CB -0.880 41.155 42.059 -0.041 0.000 0.889 70 L HN 0.454 nan 8.230 nan 0.000 0.433 71 R N -0.900 119.582 120.500 -0.029 0.000 2.096 71 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 71 R C 2.054 178.341 176.300 -0.021 0.000 1.127 71 R CA 1.290 57.374 56.100 -0.027 0.000 0.968 71 R CB -0.284 30.007 30.300 -0.015 0.000 0.861 71 R HN 0.515 nan 8.270 nan 0.000 0.440 72 A N -0.006 122.805 122.820 -0.015 0.000 1.970 72 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 72 A C 2.096 179.672 177.584 -0.014 0.000 1.170 72 A CA 1.016 53.047 52.037 -0.010 0.000 0.645 72 A CB -0.033 18.964 19.000 -0.005 0.000 0.816 72 A HN 0.214 nan 8.150 nan 0.000 0.447 73 V N -0.067 119.834 119.914 -0.022 0.000 2.535 73 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 73 V C 2.455 178.532 176.094 -0.027 0.000 1.045 73 V CA 1.292 63.578 62.300 -0.024 0.000 1.058 73 V CB -0.689 31.116 31.823 -0.030 0.000 0.689 73 V HN 0.530 nan 8.190 nan 0.000 0.461 74 L N 0.300 121.495 121.223 -0.047 0.000 2.042 74 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 74 L C 2.685 179.545 176.870 -0.017 0.000 1.076 74 L CA 2.023 56.831 54.840 -0.054 0.000 0.749 74 L CB -0.519 41.484 42.059 -0.094 0.000 0.893 74 L HN 0.407 nan 8.230 nan 0.000 0.432 75 E N 0.547 120.738 120.200 -0.014 0.000 2.077 75 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 75 E C 2.066 178.667 176.600 0.002 0.000 0.989 75 E CA 1.650 58.048 56.400 -0.004 0.000 0.800 75 E CB -0.138 29.559 29.700 -0.004 0.000 0.746 75 E HN 0.358 nan 8.360 nan 0.000 0.452 76 A N 0.006 122.826 122.820 0.001 0.000 1.898 76 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 76 A C 2.119 179.708 177.584 0.008 0.000 1.181 76 A CA 2.342 54.381 52.037 0.004 0.000 0.620 76 A CB -0.249 18.753 19.000 0.003 0.000 0.819 76 A HN 0.602 nan 8.150 nan 0.000 0.442 77 V N -4.781 115.140 119.914 0.011 0.000 3.392 77 V HA 0.425 4.545 4.120 -0.001 0.000 0.294 77 V C 1.645 177.763 176.094 0.040 0.000 1.561 77 V CA 0.681 62.990 62.300 0.015 0.000 1.056 77 V CB -0.425 31.401 31.823 0.005 0.000 0.882 77 V HN 0.356 nan 8.190 nan 0.000 0.440 78 G N 0.543 109.378 108.800 0.058 0.000 2.448 78 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 78 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 78 G C 0.972 175.963 174.900 0.151 0.000 1.127 78 G CA 1.265 46.455 45.100 0.149 0.000 0.766 78 G HN 0.497 nan 8.290 nan 0.000 0.552 79 D N -0.143 120.296 120.400 0.065 0.000 2.348 79 D HA -0.007 4.632 4.640 -0.001 0.000 0.216 79 D C 2.404 178.703 176.300 -0.003 0.000 0.970 79 D CA 0.642 54.659 54.000 0.029 0.000 0.889 79 D CB 0.109 40.920 40.800 0.017 0.000 0.912 79 D HN 0.655 nan 8.370 nan 0.000 0.524 80 R N -1.305 119.194 120.500 -0.002 0.000 2.526 80 R HA 0.527 4.866 4.340 -0.001 0.000 0.346 80 R C -0.179 176.102 176.300 -0.032 0.000 0.926 80 R CA -0.264 55.821 56.100 -0.024 0.000 1.147 80 R CB 0.751 31.040 30.300 -0.018 0.000 1.629 80 R HN -0.053 nan 8.270 nan 0.000 0.516 81 A N 1.419 124.229 122.820 -0.015 0.000 2.515 81 A HA 0.727 5.046 4.320 -0.001 0.000 0.296 81 A C -1.183 176.407 177.584 0.011 0.000 1.094 81 A CA -1.008 51.017 52.037 -0.020 0.000 0.718 81 A CB 1.444 20.438 19.000 -0.011 0.000 1.307 81 A HN 0.110 nan 8.150 nan 0.000 0.408 82 R N 0.822 121.315 120.500 -0.012 0.000 2.234 82 R HA 0.425 4.765 4.340 -0.001 0.000 0.324 82 R C -0.911 175.488 176.300 0.165 0.000 1.054 82 R CA -0.462 55.679 56.100 0.068 0.000 0.912 82 R CB 0.586 30.854 30.300 -0.054 0.000 1.030 82 R HN 0.384 nan 8.270 nan 0.000 0.455 83 V N 5.747 125.875 119.914 0.356 0.000 2.318 83 V HA 0.242 4.362 4.120 -0.001 0.000 0.271 83 V C 0.186 176.262 176.094 -0.030 0.000 1.030 83 V CA -0.748 61.573 62.300 0.035 0.000 0.844 83 V CB 1.009 32.780 31.823 -0.088 0.000 1.015 83 V HN 0.413 nan 8.190 nan 0.000 0.460 84 I N 4.298 124.837 120.570 -0.051 0.000 2.353 84 I HA 0.639 4.809 4.170 -0.001 0.000 0.293 84 I C 0.598 176.669 176.117 -0.077 0.000 0.992 84 I CA -1.103 60.153 61.300 -0.074 0.000 1.268 84 I CB 1.409 39.337 38.000 -0.119 0.000 1.387 84 I HN 0.631 nan 8.210 nan 0.000 0.478 85 A N 4.896 127.676 122.820 -0.067 0.000 2.276 85 A HA 0.730 5.049 4.320 -0.001 0.000 0.316 85 A C 0.461 178.023 177.584 -0.036 0.000 1.229 85 A CA -0.493 51.513 52.037 -0.051 0.000 0.851 85 A CB 0.405 19.375 19.000 -0.050 0.000 1.165 85 A HN 0.846 nan 8.150 nan 0.000 0.513 86 G N 1.008 109.794 108.800 -0.022 0.000 2.361 86 G HA2 0.563 4.523 3.960 -0.001 0.000 0.260 86 G HA3 0.563 4.523 3.960 -0.001 0.000 0.260 86 G C 0.139 175.043 174.900 0.007 0.000 1.261 86 G CA 0.501 45.604 45.100 0.006 0.000 0.897 86 G HN 1.773 nan 8.290 nan 0.000 0.499 87 A N 2.132 124.961 122.820 0.016 0.000 3.158 87 A HA 0.754 5.074 4.320 -0.001 0.000 0.302 87 A C 0.034 177.619 177.584 0.002 0.000 1.162 87 A CA 0.084 52.112 52.037 -0.015 0.000 0.824 87 A CB 0.614 19.596 19.000 -0.030 0.000 1.322 87 A HN 1.795 nan 8.150 nan 0.000 0.510 88 G N 0.711 109.525 108.800 0.024 0.000 2.715 88 G HA2 0.697 4.657 3.960 -0.001 0.000 0.297 88 G HA3 0.697 4.657 3.960 -0.001 0.000 0.297 88 G C -0.684 174.265 174.900 0.081 0.000 1.386 88 G CA 0.314 45.461 45.100 0.077 0.000 1.157 88 G HN 1.339 nan 8.290 nan 0.000 0.585 89 T N -1.317 113.238 114.554 0.003 0.000 2.696 89 T HA 0.509 4.859 4.350 -0.001 0.000 0.291 89 T C 0.650 175.148 174.700 -0.336 0.000 1.095 89 T CA -0.704 61.323 62.100 -0.122 0.000 1.026 89 T CB 1.024 69.938 68.868 0.078 0.000 1.390 89 T HN 1.108 nan 8.240 nan 0.000 0.513 90 Y N -0.145 119.733 120.300 -0.703 0.000 2.496 90 Y HA 0.469 5.018 4.550 -0.001 0.000 0.313 90 Y C -0.059 175.677 175.900 -0.274 0.000 1.184 90 Y CA -0.937 56.797 58.100 -0.609 0.000 1.275 90 Y CB 0.019 38.129 38.460 -0.583 0.000 1.103 90 Y HN 0.456 nan 8.280 nan 0.000 0.513 91 D N 0.984 121.476 120.400 0.153 0.000 2.476 91 D HA 0.150 4.790 4.640 -0.001 0.000 0.251 91 D C 0.445 176.849 176.300 0.173 0.000 1.291 91 D CA -0.371 53.705 54.000 0.127 0.000 0.939 91 D CB 2.035 42.969 40.800 0.223 0.000 1.221 91 D HN 0.103 nan 8.370 nan 0.000 0.567 92 T N 1.887 116.541 114.554 0.166 0.000 2.622 92 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 92 T C 1.901 176.648 174.700 0.078 0.000 1.047 92 T CA 1.864 64.077 62.100 0.189 0.000 1.159 92 T CB -0.152 68.820 68.868 0.174 0.000 0.863 92 T HN 0.544 nan 8.240 nan 0.000 0.422 93 A N 1.047 123.913 122.820 0.077 0.000 1.908 93 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 93 A C 2.103 179.761 177.584 0.123 0.000 1.181 93 A CA 2.163 54.241 52.037 0.068 0.000 0.627 93 A CB -1.181 17.850 19.000 0.052 0.000 0.818 93 A HN 0.783 nan 8.150 nan 0.000 0.445 94 H N -0.649 118.445 119.070 0.039 0.000 2.352 94 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 94 H C 2.285 177.644 175.328 0.051 0.000 1.097 94 H CA 1.388 57.467 56.048 0.052 0.000 1.311 94 H CB 0.198 30.008 29.762 0.080 0.000 1.377 94 H HN 0.488 nan 8.280 nan 0.000 0.504 95 S N 0.307 116.009 115.700 0.003 0.000 2.355 95 S HA -0.110 4.359 4.470 -0.001 0.000 0.222 95 S C 2.225 176.779 174.600 -0.076 0.000 1.031 95 S CA 1.074 59.220 58.200 -0.090 0.000 0.993 95 S CB -0.131 63.065 63.200 -0.007 0.000 0.859 95 S HN 0.326 nan 8.310 nan 0.000 0.453 96 I N 1.459 122.000 120.570 -0.050 0.000 2.118 96 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 96 I C 2.703 178.815 176.117 -0.007 0.000 1.070 96 I CA 1.472 62.750 61.300 -0.037 0.000 1.327 96 I CB -0.355 37.629 38.000 -0.027 0.000 1.034 96 I HN 0.201 nan 8.210 nan 0.000 0.405 97 R N -0.007 120.512 120.500 0.032 0.000 2.094 97 R HA -0.227 4.113 4.340 -0.001 0.000 0.239 97 R C 2.306 178.626 176.300 0.034 0.000 1.137 97 R CA 1.632 57.765 56.100 0.055 0.000 0.943 97 R CB -0.759 29.617 30.300 0.127 0.000 0.850 97 R HN 0.240 nan 8.270 nan 0.000 0.433 98 L N 0.865 122.092 121.223 0.006 0.000 2.046 98 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 98 L C 2.252 179.107 176.870 -0.026 0.000 1.077 98 L CA 1.944 56.770 54.840 -0.023 0.000 0.747 98 L CB -0.869 41.108 42.059 -0.137 0.000 0.896 98 L HN 0.172 nan 8.230 nan 0.000 0.432 99 A N -0.660 122.138 122.820 -0.037 0.000 1.908 99 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 99 A C 2.342 179.916 177.584 -0.017 0.000 1.181 99 A CA 2.007 54.026 52.037 -0.029 0.000 0.627 99 A CB -0.495 18.482 19.000 -0.038 0.000 0.818 99 A HN 0.518 nan 8.150 nan 0.000 0.445 100 K N -0.525 119.869 120.400 -0.009 0.000 2.057 100 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 100 K C 2.293 178.893 176.600 -0.000 0.000 1.050 100 K CA 1.032 57.318 56.287 -0.002 0.000 0.935 100 K CB -0.292 32.211 32.500 0.005 0.000 0.715 100 K HN 0.441 nan 8.250 nan 0.000 0.439 101 A N 0.954 123.777 122.820 0.004 0.000 1.969 101 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 101 A C 2.368 179.947 177.584 -0.007 0.000 1.169 101 A CA 1.258 53.298 52.037 0.005 0.000 0.635 101 A CB -0.798 18.212 19.000 0.017 0.000 0.810 101 A HN 0.378 nan 8.150 nan 0.000 0.445 102 C N -1.113 118.179 119.300 -0.014 0.000 2.446 102 C HA 0.121 4.581 4.460 -0.001 0.000 0.277 102 C C 3.304 178.273 174.990 -0.035 0.000 1.275 102 C CA 0.610 59.611 59.018 -0.029 0.000 1.727 102 C CB -1.274 26.446 27.740 -0.033 0.000 2.010 102 C HN 0.709 nan 8.230 nan 0.000 0.486 103 A N 0.850 123.656 122.820 -0.024 0.000 1.883 103 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 103 A C 2.377 179.949 177.584 -0.019 0.000 1.186 103 A CA 2.236 54.261 52.037 -0.020 0.000 0.624 103 A CB -1.005 17.991 19.000 -0.008 0.000 0.822 103 A HN 0.589 nan 8.150 nan 0.000 0.444 104 A N -0.725 122.087 122.820 -0.013 0.000 1.972 104 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 104 A C 1.882 179.456 177.584 -0.017 0.000 1.169 104 A CA 1.750 53.781 52.037 -0.010 0.000 0.635 104 A CB -0.383 18.615 19.000 -0.003 0.000 0.810 104 A HN 0.440 nan 8.150 nan 0.000 0.446 105 E N -1.375 118.809 120.200 -0.027 0.000 2.274 105 E HA 0.062 4.412 4.350 -0.001 0.000 0.194 105 E C 1.326 177.891 176.600 -0.059 0.000 0.996 105 E CA 0.922 57.299 56.400 -0.038 0.000 0.840 105 E CB -0.255 29.420 29.700 -0.042 0.000 0.772 105 E HN 0.871 nan 8.360 nan 0.000 0.491 106 G N 0.398 109.156 108.800 -0.070 0.000 2.141 106 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.164 106 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.164 106 G C 0.397 175.173 174.900 -0.207 0.000 1.009 106 G CA 0.047 45.090 45.100 -0.095 0.000 0.677 106 G HN 0.479 nan 8.290 nan 0.000 0.508 107 A N -0.432 122.281 122.820 -0.178 0.000 2.555 107 A HA 0.496 4.815 4.320 -0.001 0.000 0.233 107 A C 0.952 178.417 177.584 -0.198 0.000 1.060 107 A CA 1.284 53.184 52.037 -0.230 0.000 0.759 107 A CB 0.053 18.982 19.000 -0.118 0.000 0.995 107 A HN 0.688 nan 8.150 nan 0.000 0.506 108 H N 0.754 119.800 119.070 -0.039 0.000 2.535 108 H HA 0.347 4.903 4.556 -0.001 0.000 0.273 108 H C 1.106 176.406 175.328 -0.047 0.000 0.983 108 H CA 0.590 56.613 56.048 -0.042 0.000 1.238 108 H CB 0.454 30.185 29.762 -0.051 0.000 1.412 108 H HN 0.879 nan 8.280 nan 0.000 0.562 109 G N -0.388 108.431 108.800 0.033 0.000 2.523 109 G HA2 0.460 4.419 3.960 -0.001 0.000 0.291 109 G HA3 0.460 4.419 3.960 -0.001 0.000 0.291 109 G C -1.963 172.917 174.900 -0.034 0.000 1.450 109 G CA -0.896 44.201 45.100 -0.005 0.000 0.790 109 G HN 0.013 nan 8.290 nan 0.000 0.496 110 L N -0.067 121.134 121.223 -0.038 0.000 2.354 110 L HA 0.709 5.049 4.340 -0.001 0.000 0.269 110 L C -0.999 175.844 176.870 -0.045 0.000 1.005 110 L CA -1.048 53.770 54.840 -0.036 0.000 0.819 110 L CB 2.220 44.267 42.059 -0.020 0.000 1.311 110 L HN 0.479 nan 8.230 nan 0.000 0.423 111 L N 3.216 124.417 121.223 -0.036 0.000 2.333 111 L HA 0.651 4.991 4.340 -0.001 0.000 0.280 111 L C -1.000 175.914 176.870 0.074 0.000 1.004 111 L CA -0.273 54.553 54.840 -0.023 0.000 0.820 111 L CB 1.804 43.812 42.059 -0.085 0.000 1.247 111 L HN 0.278 nan 8.230 nan 0.000 0.416 112 V N 6.118 126.123 119.914 0.151 0.000 2.380 112 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 112 V C -0.128 176.228 176.094 0.436 0.000 1.015 112 V CA -0.742 61.721 62.300 0.272 0.000 0.834 112 V CB 1.584 33.591 31.823 0.307 0.000 1.009 112 V HN 0.587 nan 8.190 nan 0.000 0.428 113 V N 4.731 124.871 119.914 0.375 0.000 2.732 113 V HA 0.310 4.430 4.120 -0.001 0.000 0.297 113 V C 0.936 177.215 176.094 0.309 0.000 1.060 113 V CA 0.243 62.744 62.300 0.335 0.000 1.038 113 V CB 1.938 33.904 31.823 0.238 0.000 1.003 113 V HN 0.999 nan 8.190 nan 0.000 0.481 114 T N 8.968 123.711 114.554 0.315 0.000 2.849 114 T HA 0.061 4.411 4.350 -0.001 0.000 0.289 114 T C -2.456 172.193 174.700 -0.086 0.000 1.010 114 T CA -0.107 62.105 62.100 0.187 0.000 1.161 114 T CB 0.186 69.155 68.868 0.168 0.000 0.989 114 T HN 0.622 nan 8.240 nan 0.000 0.523 115 P HA 0.005 nan 4.420 nan 0.000 0.258 115 P C -0.564 176.567 177.300 -0.281 0.000 1.172 115 P CA 0.215 62.997 63.100 -0.530 0.000 0.762 115 P CB -0.060 31.268 31.700 -0.620 0.000 0.764 116 Y N 2.772 123.081 120.300 0.015 0.000 2.374 116 Y HA 0.374 4.924 4.550 0.000 0.000 0.322 116 Y C 1.610 177.664 175.900 0.256 0.000 1.275 116 Y CA -1.112 57.028 58.100 0.067 0.000 1.307 116 Y CB -0.096 38.359 38.460 -0.008 0.000 1.282 116 Y HN 0.523 nan 8.280 nan 0.000 0.509 117 Y N -0.065 120.389 120.300 0.257 0.000 2.760 117 Y HA -0.436 4.113 4.550 -0.001 0.000 0.484 117 Y C 1.876 177.855 175.900 0.132 0.000 1.172 117 Y CA 3.106 61.340 58.100 0.223 0.000 2.808 117 Y CB -1.930 36.751 38.460 0.369 0.000 0.948 117 Y HN 0.767 nan 8.280 nan 0.000 0.551 118 S N 0.860 116.538 115.700 -0.037 0.000 2.528 118 S HA 0.138 4.608 4.470 -0.001 0.000 0.219 118 S C 0.726 175.227 174.600 -0.165 0.000 0.985 118 S CA 0.617 58.681 58.200 -0.226 0.000 0.914 118 S CB -0.194 62.927 63.200 -0.131 0.000 0.776 118 S HN 0.526 nan 8.310 nan 0.000 0.526 119 K N 1.556 121.899 120.400 -0.096 0.000 3.419 119 K HA -0.092 4.227 4.320 -0.001 0.000 0.272 119 K C -2.564 173.991 176.600 -0.074 0.000 0.973 119 K CA 0.445 56.689 56.287 -0.072 0.000 0.749 119 K CB -1.718 30.737 32.500 -0.075 0.000 1.403 119 K HN 0.496 nan 8.250 nan 0.000 0.456 120 P HA 0.123 nan 4.420 nan 0.000 0.272 120 P C -2.176 175.098 177.300 -0.042 0.000 1.230 120 P CA -0.951 62.103 63.100 -0.077 0.000 0.788 120 P CB 0.100 31.734 31.700 -0.110 0.000 0.949 121 P HA 0.093 nan 4.420 nan 0.000 0.274 121 P C 0.958 178.266 177.300 0.013 0.000 1.256 121 P CA -0.170 62.927 63.100 -0.005 0.000 0.795 121 P CB 0.702 32.400 31.700 -0.003 0.000 1.038 122 Q N 0.977 120.796 119.800 0.031 0.000 2.112 122 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 122 Q C 2.101 178.139 176.000 0.063 0.000 0.987 122 Q CA 1.962 57.799 55.803 0.057 0.000 0.858 122 Q CB -0.569 28.204 28.738 0.059 0.000 0.905 122 Q HN 0.615 nan 8.270 nan 0.000 0.420 123 R N -0.419 120.108 120.500 0.045 0.000 2.148 123 R HA -0.015 4.325 4.340 -0.001 0.000 0.227 123 R C 2.176 178.502 176.300 0.043 0.000 1.103 123 R CA 1.377 57.505 56.100 0.047 0.000 0.983 123 R CB -0.774 29.546 30.300 0.034 0.000 0.874 123 R HN 0.181 nan 8.270 nan 0.000 0.451 124 G N 2.211 111.024 108.800 0.022 0.000 2.421 124 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 124 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 124 G C 1.592 176.499 174.900 0.013 0.000 1.171 124 G CA 0.677 45.779 45.100 0.005 0.000 0.775 124 G HN 0.168 nan 8.290 nan 0.000 0.543 125 L N -0.169 121.067 121.223 0.022 0.000 2.017 125 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 125 L C 2.997 179.986 176.870 0.199 0.000 1.073 125 L CA 1.692 56.558 54.840 0.044 0.000 0.745 125 L CB -0.538 41.609 42.059 0.147 0.000 0.894 125 L HN 0.329 nan 8.230 nan 0.000 0.432 126 Q N -0.103 119.815 119.800 0.197 0.000 2.050 126 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 126 Q C 2.309 178.406 176.000 0.162 0.000 0.980 126 Q CA 1.849 57.779 55.803 0.211 0.000 0.840 126 Q CB -0.079 28.742 28.738 0.138 0.000 0.898 126 Q HN 0.518 nan 8.270 nan 0.000 0.424 127 A N -0.133 122.750 122.820 0.105 0.000 1.908 127 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 127 A C 1.769 179.386 177.584 0.055 0.000 1.181 127 A CA 1.940 54.020 52.037 0.071 0.000 0.627 127 A CB -0.982 18.047 19.000 0.048 0.000 0.818 127 A HN 0.692 nan 8.150 nan 0.000 0.445 128 H N -1.799 117.229 119.070 -0.070 0.000 2.321 128 H HA -0.101 4.454 4.556 -0.000 0.000 0.300 128 H C 1.617 176.863 175.328 -0.137 0.000 1.087 128 H CA 2.169 58.117 56.048 -0.167 0.000 1.319 128 H CB -0.322 29.240 29.762 -0.333 0.000 1.379 128 H HN 0.393 nan 8.280 nan 0.000 0.501 129 F N 0.405 120.328 119.950 -0.044 0.000 2.146 129 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 129 F C 2.723 178.415 175.800 -0.179 0.000 1.096 129 F CA 1.539 59.468 58.000 -0.120 0.000 1.275 129 F CB -0.889 38.112 39.000 0.002 0.000 1.008 129 F HN 0.181 nan 8.300 nan 0.000 0.480 130 T N 0.033 114.641 114.554 0.091 0.000 2.635 130 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 130 T C 2.297 176.974 174.700 -0.038 0.000 1.040 130 T CA 1.672 63.787 62.100 0.025 0.000 1.156 130 T CB -0.763 68.170 68.868 0.108 0.000 0.863 130 T HN 0.285 nan 8.240 nan 0.000 0.430 131 A N 0.690 123.477 122.820 -0.054 0.000 1.933 131 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 131 A C 2.593 180.109 177.584 -0.112 0.000 1.175 131 A CA 1.404 53.401 52.037 -0.068 0.000 0.628 131 A CB -0.909 18.044 19.000 -0.078 0.000 0.814 131 A HN 0.374 nan 8.150 nan 0.000 0.444 132 V N -0.251 119.543 119.914 -0.200 0.000 2.358 132 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 132 V C 3.037 179.054 176.094 -0.129 0.000 1.047 132 V CA 1.802 63.994 62.300 -0.180 0.000 1.035 132 V CB -1.213 30.465 31.823 -0.242 0.000 0.658 132 V HN 0.597 nan 8.190 nan 0.000 0.452 133 A N -0.207 122.498 122.820 -0.193 0.000 1.972 133 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 133 A C 1.918 179.406 177.584 -0.160 0.000 1.169 133 A CA 1.971 53.811 52.037 -0.328 0.000 0.635 133 A CB -0.573 17.918 19.000 -0.850 0.000 0.810 133 A HN 0.524 nan 8.150 nan 0.000 0.446 134 D N -0.221 120.159 120.400 -0.034 0.000 2.312 134 D HA 0.070 4.710 4.640 -0.001 0.000 0.211 134 D C 1.993 178.324 176.300 0.052 0.000 0.964 134 D CA 1.078 55.147 54.000 0.115 0.000 0.877 134 D CB -0.148 40.718 40.800 0.110 0.000 0.924 134 D HN 0.450 nan 8.370 nan 0.000 0.515 135 A N -0.052 122.771 122.820 0.004 0.000 2.016 135 A HA 0.078 4.398 4.320 -0.001 0.000 0.217 135 A C 1.395 178.984 177.584 0.009 0.000 1.162 135 A CA 1.413 53.450 52.037 -0.000 0.000 0.662 135 A CB -0.057 18.929 19.000 -0.023 0.000 0.812 135 A HN 0.345 nan 8.150 nan 0.000 0.450 136 T N -5.428 109.134 114.554 0.014 0.000 2.696 136 T HA 0.524 4.873 4.350 -0.001 0.000 0.291 136 T C -0.395 174.327 174.700 0.036 0.000 1.095 136 T CA -0.483 61.628 62.100 0.018 0.000 1.026 136 T CB 1.225 70.097 68.868 0.006 0.000 1.390 136 T HN -0.130 nan 8.240 nan 0.000 0.513 137 E N 0.261 120.481 120.200 0.033 0.000 2.465 137 E HA 0.370 4.720 4.350 -0.001 0.000 0.195 137 E C 0.099 176.723 176.600 0.041 0.000 1.028 137 E CA -0.160 56.265 56.400 0.043 0.000 0.899 137 E CB -0.009 29.712 29.700 0.035 0.000 1.032 137 E HN 0.524 nan 8.360 nan 0.000 0.468 138 L N 3.037 124.278 121.223 0.030 0.000 2.395 138 L HA 0.231 4.571 4.340 -0.001 0.000 0.269 138 L C -1.909 174.976 176.870 0.026 0.000 1.133 138 L CA -1.731 53.124 54.840 0.024 0.000 0.812 138 L CB 0.403 42.467 42.059 0.009 0.000 1.125 138 L HN -0.176 nan 8.230 nan 0.000 0.452 139 P HA 0.084 nan 4.420 nan 0.000 0.271 139 P C -1.000 176.299 177.300 -0.001 0.000 1.218 139 P CA -0.214 62.900 63.100 0.022 0.000 0.780 139 P CB 1.156 32.865 31.700 0.015 0.000 0.901 140 M N 3.072 122.667 119.600 -0.008 0.000 2.393 140 M HA 0.415 4.895 4.480 -0.001 0.000 0.299 140 M C -1.775 174.496 176.300 -0.049 0.000 1.103 140 M CA -0.869 54.413 55.300 -0.031 0.000 0.910 140 M CB 1.560 34.134 32.600 -0.042 0.000 1.659 140 M HN 0.146 nan 8.290 nan 0.000 0.445 141 L N 5.388 126.570 121.223 -0.067 0.000 2.307 141 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 141 L C -0.853 175.961 176.870 -0.092 0.000 1.023 141 L CA -0.864 53.918 54.840 -0.096 0.000 0.810 141 L CB 1.705 43.684 42.059 -0.133 0.000 1.231 141 L HN 0.702 nan 8.230 nan 0.000 0.423 142 L N 2.991 124.111 121.223 -0.173 0.000 2.371 142 L HA 0.217 4.557 4.340 -0.001 0.000 0.272 142 L C -0.793 176.058 176.870 -0.032 0.000 1.124 142 L CA -0.285 54.415 54.840 -0.234 0.000 0.816 142 L CB 0.459 42.228 42.059 -0.482 0.000 1.129 142 L HN 0.448 nan 8.230 nan 0.000 0.448 143 Y N 2.898 123.163 120.300 -0.058 0.000 2.464 143 Y HA 0.256 4.805 4.550 -0.001 0.000 0.326 143 Y C -0.596 175.327 175.900 0.037 0.000 0.969 143 Y CA -1.913 56.177 58.100 -0.016 0.000 1.270 143 Y CB 0.840 39.320 38.460 0.033 0.000 1.103 143 Y HN 0.479 nan 8.280 nan 0.000 0.491 144 D N 6.452 126.946 120.400 0.156 0.000 2.411 144 D HA 0.209 4.849 4.640 -0.001 0.000 0.225 144 D C -0.726 175.569 176.300 -0.009 0.000 1.156 144 D CA 0.229 54.257 54.000 0.045 0.000 0.874 144 D CB 0.050 40.884 40.800 0.056 0.000 1.034 144 D HN 0.644 nan 8.370 nan 0.000 0.502 145 I N 5.847 126.323 120.570 -0.156 0.000 2.871 145 I HA 0.261 4.430 4.170 -0.001 0.000 0.284 145 I C -1.954 174.121 176.117 -0.072 0.000 1.390 145 I CA -1.949 59.252 61.300 -0.164 0.000 0.958 145 I CB 1.680 39.403 38.000 -0.463 0.000 1.618 145 I HN 0.143 nan 8.210 nan 0.000 0.595 146 P HA -0.041 nan 4.420 nan 0.000 0.222 146 P C 1.471 178.784 177.300 0.021 0.000 1.147 146 P CA 1.099 64.213 63.100 0.024 0.000 0.790 146 P CB 0.111 31.838 31.700 0.045 0.000 0.780 147 G N 0.007 108.817 108.800 0.017 0.000 2.471 147 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 147 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 147 G C 1.763 176.668 174.900 0.008 0.000 1.125 147 G CA 0.298 45.409 45.100 0.020 0.000 0.775 147 G HN 0.283 nan 8.290 nan 0.000 0.548 148 R N -0.453 120.039 120.500 -0.013 0.000 2.164 148 R HA 0.161 4.500 4.340 -0.001 0.000 0.198 148 R C 2.571 178.883 176.300 0.019 0.000 1.028 148 R CA 0.666 56.751 56.100 -0.024 0.000 1.083 148 R CB -0.008 30.245 30.300 -0.078 0.000 1.026 148 R HN 0.202 nan 8.270 nan 0.000 0.514 149 S N 0.390 116.112 115.700 0.035 0.000 2.496 149 S HA 0.108 4.577 4.470 -0.001 0.000 0.224 149 S C 1.140 175.805 174.600 0.108 0.000 0.996 149 S CA 0.658 58.930 58.200 0.120 0.000 0.927 149 S CB 0.695 63.952 63.200 0.095 0.000 0.774 149 S HN 0.502 nan 8.310 nan 0.000 0.524 150 A N -0.028 122.832 122.820 0.068 0.000 3.396 150 A HA -0.166 4.153 4.320 -0.001 0.000 0.267 150 A C 0.511 178.118 177.584 0.038 0.000 1.139 150 A CA 0.950 53.019 52.037 0.054 0.000 1.115 150 A CB -2.308 16.730 19.000 0.063 0.000 1.133 150 A HN 1.180 nan 8.150 nan 0.000 0.920 151 V N -3.755 116.184 119.914 0.041 0.000 2.925 151 V HA 0.886 5.006 4.120 -0.001 0.000 0.311 151 V C -2.819 173.307 176.094 0.052 0.000 1.104 151 V CA -1.795 60.528 62.300 0.038 0.000 0.954 151 V CB 2.234 34.073 31.823 0.027 0.000 1.022 151 V HN 0.346 nan 8.190 nan 0.000 0.427 152 P HA 0.538 nan 4.420 nan 0.000 0.278 152 P C -0.538 176.818 177.300 0.093 0.000 1.258 152 P CA -0.605 62.539 63.100 0.074 0.000 0.811 152 P CB 1.266 33.011 31.700 0.074 0.000 1.063 153 I N 1.433 122.066 120.570 0.104 0.000 2.322 153 I HA 0.135 4.305 4.170 -0.001 0.000 0.292 153 I C 1.149 177.319 176.117 0.089 0.000 1.060 153 I CA -0.435 60.932 61.300 0.113 0.000 1.309 153 I CB 0.004 38.049 38.000 0.075 0.000 1.415 153 I HN 0.150 nan 8.210 nan 0.000 0.492 154 E N 8.542 128.794 120.200 0.087 0.000 2.398 154 E HA 0.040 4.390 4.350 -0.001 0.000 0.263 154 E C -1.424 175.222 176.600 0.076 0.000 1.046 154 E CA -1.424 55.023 56.400 0.078 0.000 0.908 154 E CB 0.425 30.166 29.700 0.068 0.000 0.963 154 E HN 0.369 nan 8.360 nan 0.000 0.431 155 P HA -0.198 nan 4.420 nan 0.000 0.217 155 P C 0.575 177.913 177.300 0.064 0.000 1.151 155 P CA 1.321 64.468 63.100 0.079 0.000 0.849 155 P CB 0.332 32.078 31.700 0.076 0.000 0.787 156 D N -1.142 119.293 120.400 0.057 0.000 2.178 156 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 156 D C 1.917 178.249 176.300 0.053 0.000 0.974 156 D CA 1.282 55.312 54.000 0.050 0.000 0.841 156 D CB -0.799 40.029 40.800 0.046 0.000 0.953 156 D HN 0.169 nan 8.370 nan 0.000 0.478 157 T N 0.839 115.430 114.554 0.061 0.000 2.770 157 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 157 T C 2.244 176.973 174.700 0.047 0.000 1.039 157 T CA 0.441 62.582 62.100 0.069 0.000 1.142 157 T CB -0.125 68.799 68.868 0.093 0.000 0.868 157 T HN 0.136 nan 8.240 nan 0.000 0.435 158 I N 0.994 121.585 120.570 0.034 0.000 2.118 158 I HA -0.254 3.916 4.170 -0.001 0.000 0.241 158 I C 2.809 178.940 176.117 0.023 0.000 1.070 158 I CA 1.532 62.835 61.300 0.004 0.000 1.327 158 I CB -0.387 37.633 38.000 0.033 0.000 1.034 158 I HN 0.143 nan 8.210 nan 0.000 0.405 159 R N 0.673 121.199 120.500 0.043 0.000 2.105 159 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 159 R C 2.443 178.767 176.300 0.039 0.000 1.135 159 R CA 1.562 57.687 56.100 0.042 0.000 0.967 159 R CB -0.515 29.809 30.300 0.041 0.000 0.861 159 R HN 0.418 nan 8.270 nan 0.000 0.442 160 A N 0.957 123.803 122.820 0.044 0.000 1.898 160 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 160 A C 2.129 179.749 177.584 0.059 0.000 1.181 160 A CA 1.080 53.147 52.037 0.050 0.000 0.620 160 A CB -0.446 18.588 19.000 0.057 0.000 0.819 160 A HN 0.187 nan 8.150 nan 0.000 0.442 161 L N -0.732 120.521 121.223 0.051 0.000 2.201 161 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 161 L C 2.998 179.902 176.870 0.057 0.000 1.105 161 L CA 0.729 55.599 54.840 0.050 0.000 0.775 161 L CB -0.457 41.589 42.059 -0.022 0.000 0.913 161 L HN 0.439 nan 8.230 nan 0.000 0.440 162 A N -0.336 122.507 122.820 0.039 0.000 1.978 162 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 162 A C 2.448 180.067 177.584 0.058 0.000 1.170 162 A CA 2.065 54.129 52.037 0.044 0.000 0.636 162 A CB -0.525 18.499 19.000 0.040 0.000 0.810 162 A HN 0.423 nan 8.150 nan 0.000 0.448 163 S N -0.630 115.103 115.700 0.055 0.000 2.447 163 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 163 S C 0.968 175.594 174.600 0.043 0.000 1.006 163 S CA 0.056 58.278 58.200 0.037 0.000 0.957 163 S CB -0.424 62.790 63.200 0.023 0.000 0.773 163 S HN 0.707 nan 8.310 nan 0.000 0.507 164 H N 3.680 122.758 119.070 0.013 0.000 3.004 164 H HA 0.049 4.604 4.556 -0.000 0.000 0.316 164 H C -1.749 173.590 175.328 0.018 0.000 1.014 164 H CA -1.346 54.712 56.048 0.016 0.000 1.454 164 H CB 1.056 30.830 29.762 0.019 0.000 1.472 164 H HN 0.037 nan 8.280 nan 0.000 0.571 165 P HA -0.132 nan 4.420 nan 0.000 0.219 165 P C 0.695 178.105 177.300 0.184 0.000 1.146 165 P CA 1.049 64.175 63.100 0.043 0.000 0.808 165 P CB 0.549 32.220 31.700 -0.049 0.000 0.779 166 N N -0.544 118.410 118.700 0.424 0.000 2.392 166 N HA 0.070 4.810 4.740 -0.001 0.000 0.177 166 N C 0.762 176.345 175.510 0.121 0.000 1.066 166 N CA 0.253 53.447 53.050 0.240 0.000 0.895 166 N CB 0.136 38.748 38.487 0.209 0.000 0.988 166 N HN 0.266 nan 8.380 nan 0.000 0.457 167 I N 2.086 122.735 120.570 0.132 0.000 2.308 167 I HA 0.035 4.205 4.170 -0.001 0.000 0.293 167 I C 1.303 177.450 176.117 0.050 0.000 1.078 167 I CA -0.313 61.001 61.300 0.024 0.000 1.292 167 I CB 1.097 39.082 38.000 -0.025 0.000 1.423 167 I HN -0.154 nan 8.210 nan 0.000 0.493 168 V N 2.656 122.592 119.914 0.038 0.000 3.645 168 V HA 0.647 4.766 4.120 -0.001 0.000 0.275 168 V C 0.640 176.773 176.094 0.065 0.000 1.356 168 V CA 0.493 62.841 62.300 0.080 0.000 1.051 168 V CB 0.141 32.023 31.823 0.099 0.000 0.828 168 V HN 0.780 nan 8.190 nan 0.000 0.441 169 G N -0.676 108.123 108.800 -0.001 0.000 2.489 169 G HA2 0.550 4.509 3.960 -0.001 0.000 0.305 169 G HA3 0.550 4.509 3.960 -0.001 0.000 0.305 169 G C -1.947 172.842 174.900 -0.185 0.000 1.311 169 G CA 0.012 45.084 45.100 -0.047 0.000 0.813 169 G HN 0.443 nan 8.290 nan 0.000 0.480 170 V N 0.606 120.299 119.914 -0.368 0.000 2.623 170 V HA 0.495 4.615 4.120 -0.001 0.000 0.304 170 V C -0.131 175.708 176.094 -0.425 0.000 1.054 170 V CA -0.928 61.051 62.300 -0.535 0.000 0.882 170 V CB 1.752 32.923 31.823 -1.085 0.000 1.002 170 V HN 0.787 nan 8.190 nan 0.000 0.424 171 K N 3.110 123.374 120.400 -0.227 0.000 2.310 171 K HA 0.307 4.627 4.320 -0.001 0.000 0.290 171 K C -0.687 175.878 176.600 -0.058 0.000 1.077 171 K CA -0.281 55.898 56.287 -0.180 0.000 0.922 171 K CB 0.574 32.868 32.500 -0.342 0.000 1.057 171 K HN 0.828 nan 8.250 nan 0.000 0.479 172 D N 3.126 123.439 120.400 -0.145 0.000 2.232 172 D HA 0.304 4.944 4.640 -0.001 0.000 0.242 172 D C -0.173 176.258 176.300 0.217 0.000 1.093 172 D CA -0.364 53.649 54.000 0.021 0.000 0.845 172 D CB 1.486 42.261 40.800 -0.041 0.000 1.124 172 D HN 0.514 nan 8.370 nan 0.000 0.467 173 A N 4.021 127.016 122.820 0.291 0.000 2.571 173 A HA 0.127 4.447 4.320 -0.001 0.000 0.274 173 A C 1.485 179.210 177.584 0.234 0.000 1.196 173 A CA -0.367 51.838 52.037 0.280 0.000 0.957 173 A CB -0.056 19.104 19.000 0.266 0.000 1.150 173 A HN 0.556 nan 8.150 nan 0.000 0.539 174 K N -0.069 120.486 120.400 0.259 0.000 2.305 174 K HA 0.305 4.625 4.320 -0.001 0.000 0.199 174 K C 0.972 177.706 176.600 0.224 0.000 1.047 174 K CA 1.032 57.444 56.287 0.209 0.000 0.976 174 K CB -0.175 32.441 32.500 0.194 0.000 0.765 174 K HN 0.916 nan 8.250 nan 0.000 0.474 175 A N 1.533 124.551 122.820 0.330 0.000 2.887 175 A HA -0.178 4.141 4.320 -0.001 0.000 0.257 175 A C -0.027 177.617 177.584 0.100 0.000 1.372 175 A CA 1.119 53.276 52.037 0.201 0.000 0.879 175 A CB -2.252 16.809 19.000 0.102 0.000 1.082 175 A HN 0.570 nan 8.150 nan 0.000 0.703 176 D N 0.712 121.234 120.400 0.203 0.000 2.558 176 D HA 0.381 5.021 4.640 -0.001 0.000 0.221 176 D C 1.356 177.702 176.300 0.076 0.000 1.143 176 D CA -0.411 53.669 54.000 0.133 0.000 1.010 176 D CB -0.049 40.853 40.800 0.170 0.000 1.068 176 D HN 0.250 nan 8.370 nan 0.000 0.511 177 L N 1.814 122.925 121.223 -0.187 0.000 2.012 177 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 177 L C 2.023 178.799 176.870 -0.156 0.000 1.073 177 L CA 1.572 56.120 54.840 -0.487 0.000 0.748 177 L CB -1.387 40.339 42.059 -0.555 0.000 0.891 177 L HN 0.563 nan 8.230 nan 0.000 0.431 178 H N -0.740 118.254 119.070 -0.127 0.000 2.352 178 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 178 H C 2.575 177.894 175.328 -0.016 0.000 1.097 178 H CA 2.063 58.073 56.048 -0.063 0.000 1.311 178 H CB 0.190 29.926 29.762 -0.043 0.000 1.377 178 H HN 0.216 nan 8.280 nan 0.000 0.504 179 S N -0.963 114.737 115.700 0.000 0.000 2.345 179 S HA -0.072 4.398 4.470 -0.001 0.000 0.220 179 S C 2.507 177.098 174.600 -0.015 0.000 1.031 179 S CA 1.130 59.316 58.200 -0.023 0.000 0.996 179 S CB -1.006 62.253 63.200 0.098 0.000 0.882 179 S HN 0.693 nan 8.310 nan 0.000 0.445 180 G N 1.083 109.938 108.800 0.092 0.000 2.469 180 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 180 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 180 G C 1.694 176.422 174.900 -0.287 0.000 1.150 180 G CA 1.166 46.212 45.100 -0.091 0.000 0.763 180 G HN 0.715 nan 8.290 nan 0.000 0.561 181 A N 0.387 123.136 122.820 -0.119 0.000 1.892 181 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 181 A C 2.357 179.853 177.584 -0.147 0.000 1.188 181 A CA 2.164 54.126 52.037 -0.125 0.000 0.631 181 A CB -0.522 18.416 19.000 -0.103 0.000 0.822 181 A HN 0.484 nan 8.150 nan 0.000 0.447 182 Q N -0.695 118.997 119.800 -0.180 0.000 2.046 182 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 182 Q C 2.103 178.055 176.000 -0.080 0.000 0.975 182 Q CA 1.451 57.168 55.803 -0.143 0.000 0.836 182 Q CB -0.321 28.305 28.738 -0.187 0.000 0.896 182 Q HN 0.746 nan 8.270 nan 0.000 0.428 183 I N 0.444 120.977 120.570 -0.062 0.000 2.151 183 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 183 I C 2.443 178.565 176.117 0.008 0.000 1.080 183 I CA 1.333 62.639 61.300 0.010 0.000 1.339 183 I CB -0.276 37.790 38.000 0.110 0.000 1.039 183 I HN 0.318 nan 8.210 nan 0.000 0.409 184 M N 0.086 119.643 119.600 -0.071 0.000 2.108 184 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 184 M C 2.530 178.820 176.300 -0.017 0.000 1.066 184 M CA 2.106 57.384 55.300 -0.036 0.000 1.107 184 M CB -0.482 32.050 32.600 -0.113 0.000 1.356 184 M HN 0.360 nan 8.290 nan 0.000 0.406 185 A N -0.031 122.767 122.820 -0.037 0.000 1.930 185 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 185 A C 1.680 179.253 177.584 -0.018 0.000 1.175 185 A CA 1.913 53.933 52.037 -0.027 0.000 0.627 185 A CB -0.523 18.455 19.000 -0.036 0.000 0.815 185 A HN 0.392 nan 8.150 nan 0.000 0.443 186 D N -1.310 119.081 120.400 -0.015 0.000 2.213 186 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 186 D C 2.045 178.345 176.300 -0.000 0.000 0.961 186 D CA 1.939 55.935 54.000 -0.007 0.000 0.853 186 D CB -0.053 40.745 40.800 -0.004 0.000 0.967 186 D HN 0.615 nan 8.370 nan 0.000 0.496 187 T N -4.359 110.203 114.554 0.013 0.000 2.959 187 T HA 0.338 4.687 4.350 -0.001 0.000 0.254 187 T C 1.677 176.387 174.700 0.016 0.000 1.003 187 T CA 0.710 62.822 62.100 0.020 0.000 0.950 187 T CB 0.871 69.765 68.868 0.044 0.000 1.090 187 T HN 0.117 nan 8.240 nan 0.000 0.503 188 G N 1.889 110.701 108.800 0.021 0.000 2.155 188 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 188 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 188 G C 0.039 174.986 174.900 0.078 0.000 0.983 188 G CA 0.281 45.394 45.100 0.022 0.000 0.676 188 G HN 0.671 nan 8.290 nan 0.000 0.528 189 L N 0.677 121.964 121.223 0.105 0.000 2.540 189 L HA 0.373 4.713 4.340 -0.001 0.000 0.276 189 L C 1.345 178.326 176.870 0.185 0.000 1.212 189 L CA 0.291 55.215 54.840 0.140 0.000 0.893 189 L CB 0.551 42.705 42.059 0.158 0.000 1.138 189 L HN 0.419 nan 8.230 nan 0.000 0.491 190 A N 4.384 127.285 122.820 0.135 0.000 2.388 190 A HA 0.403 4.722 4.320 -0.001 0.000 0.257 190 A C -0.999 176.617 177.584 0.053 0.000 1.095 190 A CA -0.112 51.965 52.037 0.066 0.000 0.791 190 A CB 0.138 19.132 19.000 -0.010 0.000 1.029 190 A HN 0.509 nan 8.150 nan 0.000 0.489 191 Y N 0.281 120.412 120.300 -0.282 0.000 2.409 191 Y HA 0.516 5.066 4.550 -0.001 0.000 0.339 191 Y C -0.678 174.901 175.900 -0.536 0.000 1.033 191 Y CA -0.397 57.478 58.100 -0.374 0.000 1.094 191 Y CB 1.573 39.715 38.460 -0.531 0.000 1.210 191 Y HN 0.608 nan 8.280 nan 0.000 0.456 192 Y N 0.453 120.593 120.300 -0.266 0.000 2.377 192 Y HA 0.313 4.862 4.550 -0.001 0.000 0.339 192 Y C 0.357 176.076 175.900 -0.303 0.000 1.011 192 Y CA -0.875 57.102 58.100 -0.205 0.000 1.093 192 Y CB 1.981 40.336 38.460 -0.175 0.000 1.201 192 Y HN 0.482 nan 8.280 nan 0.000 0.455 193 S N 1.659 117.368 115.700 0.015 0.000 2.498 193 S HA 0.189 4.659 4.470 -0.001 0.000 0.281 193 S C 0.963 175.600 174.600 0.061 0.000 1.265 193 S CA 0.176 58.377 58.200 0.001 0.000 1.071 193 S CB -0.117 63.245 63.200 0.269 0.000 0.894 193 S HN 0.989 nan 8.310 nan 0.000 0.491 194 G N 3.035 111.858 108.800 0.038 0.000 3.502 194 G HA2 0.202 4.162 3.960 -0.001 0.000 0.267 194 G HA3 0.202 4.162 3.960 -0.001 0.000 0.267 194 G C -0.297 174.680 174.900 0.129 0.000 1.090 194 G CA -0.256 44.875 45.100 0.052 0.000 0.795 194 G HN 0.687 nan 8.290 nan 0.000 0.535 195 D N -0.153 120.331 120.400 0.140 0.000 2.602 195 D HA 0.147 4.787 4.640 -0.001 0.000 0.245 195 D C 0.220 176.553 176.300 0.056 0.000 1.325 195 D CA -0.536 53.538 54.000 0.122 0.000 0.952 195 D CB 1.336 42.240 40.800 0.174 0.000 1.317 195 D HN -0.148 nan 8.370 nan 0.000 0.577 196 D N 2.506 122.901 120.400 -0.009 0.000 2.190 196 D HA -0.175 4.465 4.640 -0.001 0.000 0.200 196 D C 1.734 177.979 176.300 -0.091 0.000 0.992 196 D CA 1.212 55.151 54.000 -0.102 0.000 0.854 196 D CB 0.254 41.009 40.800 -0.075 0.000 0.936 196 D HN 0.582 nan 8.370 nan 0.000 0.462 197 A N 0.503 123.309 122.820 -0.024 0.000 1.978 197 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 197 A C 2.136 179.705 177.584 -0.024 0.000 1.170 197 A CA 0.935 52.961 52.037 -0.019 0.000 0.636 197 A CB -0.417 18.586 19.000 0.005 0.000 0.810 197 A HN 0.261 nan 8.150 nan 0.000 0.448 198 L N -0.463 120.768 121.223 0.013 0.000 2.769 198 L HA 0.092 4.432 4.340 -0.001 0.000 0.240 198 L C 1.347 178.261 176.870 0.073 0.000 1.163 198 L CA -0.379 54.478 54.840 0.029 0.000 0.962 198 L CB -0.290 41.811 42.059 0.070 0.000 1.258 198 L HN 0.218 nan 8.230 nan 0.000 0.513 199 N N 1.089 119.734 118.700 -0.091 0.000 2.021 199 N HA -0.240 4.500 4.740 -0.001 0.000 0.198 199 N C 1.731 177.232 175.510 -0.014 0.000 1.041 199 N CA 1.525 54.382 53.050 -0.321 0.000 0.862 199 N CB -0.275 37.578 38.487 -1.056 0.000 1.048 199 N HN 0.201 nan 8.380 nan 0.000 0.427 200 L N 1.521 122.715 121.223 -0.047 0.000 1.994 200 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 200 L C -0.975 175.880 176.870 -0.025 0.000 1.071 200 L CA 1.821 56.663 54.840 0.004 0.000 0.745 200 L CB -1.650 40.435 42.059 0.043 0.000 0.892 200 L HN 0.083 nan 8.230 nan 0.000 0.431 201 P HA -0.206 nan 4.420 nan 0.000 0.216 201 P C 1.268 178.494 177.300 -0.122 0.000 1.153 201 P CA 1.905 64.937 63.100 -0.112 0.000 0.858 201 P CB -0.276 31.297 31.700 -0.211 0.000 0.789 202 W N -0.650 120.637 121.300 -0.022 0.000 2.358 202 W HA -0.118 4.541 4.660 -0.001 0.000 0.303 202 W C 2.285 178.757 176.519 -0.079 0.000 1.208 202 W CA 0.436 57.777 57.345 -0.007 0.000 1.274 202 W CB -0.771 28.730 29.460 0.069 0.000 1.138 202 W HN -0.139 nan 8.180 nan 0.000 0.515 203 L N -0.196 121.067 121.223 0.067 0.000 2.042 203 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 203 L C 2.645 179.291 176.870 -0.373 0.000 1.076 203 L CA 1.404 56.027 54.840 -0.361 0.000 0.749 203 L CB -1.407 40.061 42.059 -0.985 0.000 0.893 203 L HN 0.024 nan 8.230 nan 0.000 0.432 204 A N -0.359 122.339 122.820 -0.203 0.000 1.908 204 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 204 A C 2.135 179.790 177.584 0.117 0.000 1.181 204 A CA 1.689 53.824 52.037 0.163 0.000 0.627 204 A CB -0.362 18.729 19.000 0.152 0.000 0.818 204 A HN 0.346 nan 8.150 nan 0.000 0.445 205 M N -1.477 118.161 119.600 0.063 0.000 2.659 205 M HA 0.135 4.615 4.480 -0.001 0.000 0.243 205 M C 1.421 177.784 176.300 0.106 0.000 1.111 205 M CA 0.958 56.301 55.300 0.072 0.000 1.070 205 M CB -0.891 31.720 32.600 0.019 0.000 1.525 205 M HN 0.846 nan 8.290 nan 0.000 0.517 206 G N 0.318 109.179 108.800 0.102 0.000 2.148 206 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.203 206 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.203 206 G C 0.335 175.252 174.900 0.029 0.000 0.993 206 G CA 0.037 45.175 45.100 0.064 0.000 0.661 206 G HN 0.765 nan 8.290 nan 0.000 0.518 207 A N -0.175 122.687 122.820 0.070 0.000 2.520 207 A HA 0.582 4.902 4.320 -0.001 0.000 0.235 207 A C 1.614 179.091 177.584 -0.179 0.000 1.065 207 A CA 1.623 53.638 52.037 -0.037 0.000 0.764 207 A CB 0.240 19.270 19.000 0.050 0.000 1.002 207 A HN 0.753 nan 8.150 nan 0.000 0.502 208 T N 0.686 115.009 114.554 -0.385 0.000 2.985 208 T HA 0.386 4.735 4.350 -0.001 0.000 0.266 208 T C 1.050 175.475 174.700 -0.458 0.000 1.076 208 T CA 1.478 63.300 62.100 -0.464 0.000 1.135 208 T CB -0.160 68.274 68.868 -0.723 0.000 0.890 208 T HN 1.509 nan 8.240 nan 0.000 0.480 209 G N -0.185 108.319 108.800 -0.493 0.000 2.399 209 G HA2 0.461 4.420 3.960 -0.001 0.000 0.256 209 G HA3 0.461 4.420 3.960 -0.001 0.000 0.256 209 G C -1.939 172.969 174.900 0.013 0.000 1.236 209 G CA -1.031 43.821 45.100 -0.413 0.000 0.914 209 G HN 0.243 nan 8.290 nan 0.000 0.482 210 F N 0.114 120.163 119.950 0.166 0.000 2.520 210 F HA 0.643 5.170 4.527 0.000 0.000 0.322 210 F C 0.038 175.884 175.800 0.076 0.000 1.103 210 F CA -0.955 57.111 58.000 0.109 0.000 0.926 210 F CB 2.554 41.581 39.000 0.044 0.000 1.154 210 F HN 0.087 nan 8.300 nan 0.000 0.453 211 I N 2.546 123.227 120.570 0.184 0.000 2.347 211 I HA 0.176 4.346 4.170 -0.001 0.000 0.283 211 I C -0.114 176.001 176.117 -0.004 0.000 1.058 211 I CA -0.125 61.160 61.300 -0.026 0.000 1.202 211 I CB 1.112 38.981 38.000 -0.218 0.000 1.386 211 I HN 0.476 nan 8.210 nan 0.000 0.475 212 S N 4.081 119.796 115.700 0.025 0.000 2.565 212 S HA 0.460 4.930 4.470 -0.001 0.000 0.290 212 S C 0.803 175.406 174.600 0.005 0.000 1.150 212 S CA -0.609 57.605 58.200 0.024 0.000 1.058 212 S CB 1.907 65.144 63.200 0.063 0.000 1.032 212 S HN 0.332 nan 8.310 nan 0.000 0.510 213 V N 5.017 124.961 119.914 0.050 0.000 2.575 213 V HA 0.009 4.129 4.120 -0.001 0.000 0.242 213 V C 1.988 178.202 176.094 0.199 0.000 1.045 213 V CA 1.501 63.890 62.300 0.148 0.000 1.065 213 V CB -0.569 31.327 31.823 0.121 0.000 0.717 213 V HN 0.926 nan 8.190 nan 0.000 0.467 214 I N -0.497 120.129 120.570 0.094 0.000 3.291 214 I HA 0.100 4.270 4.170 -0.001 0.000 0.279 214 I C 2.171 178.337 176.117 0.083 0.000 1.294 214 I CA 1.176 62.528 61.300 0.087 0.000 1.428 214 I CB -0.528 37.495 38.000 0.038 0.000 1.070 214 I HN 0.112 nan 8.210 nan 0.000 0.478 215 A N 1.209 124.057 122.820 0.047 0.000 2.070 215 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 215 A C 1.889 179.473 177.584 -0.000 0.000 1.159 215 A CA 1.715 53.757 52.037 0.010 0.000 0.656 215 A CB -1.235 17.748 19.000 -0.028 0.000 0.800 215 A HN 0.631 nan 8.150 nan 0.000 0.453 216 H N -0.554 118.536 119.070 0.033 0.000 2.390 216 H HA -0.066 4.491 4.556 0.000 0.000 0.298 216 H C 1.638 177.012 175.328 0.076 0.000 1.106 216 H CA 2.079 58.156 56.048 0.049 0.000 1.297 216 H CB -0.050 29.729 29.762 0.028 0.000 1.375 216 H HN 0.463 nan 8.280 nan 0.000 0.509 217 L N -2.024 119.310 121.223 0.184 0.000 2.537 217 L HA 0.333 4.673 4.340 -0.001 0.000 0.224 217 L C 1.282 178.211 176.870 0.100 0.000 1.065 217 L CA 0.468 55.388 54.840 0.132 0.000 0.860 217 L CB 0.609 42.724 42.059 0.093 0.000 1.086 217 L HN 0.127 nan 8.230 nan 0.000 0.482 218 A N -0.482 122.385 122.820 0.078 0.000 2.585 218 A HA 0.634 4.954 4.320 -0.001 0.000 0.281 218 A C 1.529 179.141 177.584 0.047 0.000 0.945 218 A CA 0.399 52.470 52.037 0.057 0.000 1.031 218 A CB 0.015 19.046 19.000 0.051 0.000 1.221 218 A HN 0.119 nan 8.150 nan 0.000 0.496 219 A N 0.138 122.975 122.820 0.028 0.000 1.917 219 A HA 0.048 4.368 4.320 -0.001 0.000 0.219 219 A C 2.262 179.855 177.584 0.015 0.000 1.182 219 A CA 2.354 54.397 52.037 0.010 0.000 0.633 219 A CB -1.022 17.949 19.000 -0.048 0.000 0.819 219 A HN 1.072 nan 8.150 nan 0.000 0.448 220 G N -1.044 107.757 108.800 0.002 0.000 2.446 220 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 220 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 220 G C 1.626 176.545 174.900 0.032 0.000 1.168 220 G CA 1.091 46.195 45.100 0.007 0.000 0.771 220 G HN 0.651 nan 8.290 nan 0.000 0.551 221 Q N -0.376 119.451 119.800 0.045 0.000 2.119 221 Q HA 0.099 4.439 4.340 -0.001 0.000 0.201 221 Q C 2.713 178.769 176.000 0.093 0.000 0.972 221 Q CA 0.669 56.508 55.803 0.060 0.000 0.847 221 Q CB -0.201 28.570 28.738 0.054 0.000 0.903 221 Q HN 0.447 nan 8.270 nan 0.000 0.433 222 L N 0.214 121.506 121.223 0.114 0.000 2.046 222 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 222 L C 2.576 179.558 176.870 0.186 0.000 1.077 222 L CA 1.095 56.064 54.840 0.214 0.000 0.747 222 L CB -0.399 41.820 42.059 0.267 0.000 0.896 222 L HN 0.162 nan 8.230 nan 0.000 0.432 223 R N 0.951 121.507 120.500 0.092 0.000 2.091 223 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 223 R C 1.984 178.311 176.300 0.044 0.000 1.136 223 R CA 1.721 57.842 56.100 0.036 0.000 0.959 223 R CB -0.385 29.919 30.300 0.006 0.000 0.856 223 R HN 0.359 nan 8.270 nan 0.000 0.437 224 E N 0.131 120.365 120.200 0.057 0.000 2.085 224 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 224 E C 2.014 178.667 176.600 0.088 0.000 0.994 224 E CA 1.458 57.893 56.400 0.058 0.000 0.801 224 E CB -0.260 29.472 29.700 0.054 0.000 0.743 224 E HN 0.334 nan 8.360 nan 0.000 0.453 225 L N 0.785 122.084 121.223 0.126 0.000 1.971 225 L HA -0.266 4.074 4.340 -0.001 0.000 0.215 225 L C 2.307 179.288 176.870 0.184 0.000 1.072 225 L CA 1.310 56.260 54.840 0.184 0.000 0.758 225 L CB -0.185 42.029 42.059 0.258 0.000 0.889 225 L HN 0.195 nan 8.230 nan 0.000 0.433 226 L N -0.913 120.372 121.223 0.104 0.000 2.013 226 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 226 L C 2.599 179.504 176.870 0.058 0.000 1.073 226 L CA 1.768 56.601 54.840 -0.012 0.000 0.753 226 L CB -0.583 41.363 42.059 -0.188 0.000 0.890 226 L HN 0.283 nan 8.230 nan 0.000 0.432 227 S N -0.286 115.441 115.700 0.046 0.000 2.383 227 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 227 S C 2.133 176.772 174.600 0.066 0.000 1.026 227 S CA 1.041 59.266 58.200 0.041 0.000 0.981 227 S CB -0.321 62.893 63.200 0.023 0.000 0.818 227 S HN 0.500 nan 8.310 nan 0.000 0.472 228 A N 1.193 124.068 122.820 0.091 0.000 1.854 228 A HA 0.051 4.371 4.320 -0.001 0.000 0.214 228 A C 1.872 179.512 177.584 0.093 0.000 1.192 228 A CA 1.040 53.125 52.037 0.080 0.000 0.611 228 A CB -0.975 18.076 19.000 0.084 0.000 0.832 228 A HN 0.432 nan 8.150 nan 0.000 0.442 229 F N 1.173 121.142 119.950 0.031 0.000 2.091 229 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 229 F C 2.403 178.209 175.800 0.011 0.000 1.103 229 F CA 1.742 59.761 58.000 0.031 0.000 1.228 229 F CB -0.524 38.508 39.000 0.053 0.000 0.984 229 F HN 0.243 nan 8.300 nan 0.000 0.477 230 G N -1.300 107.634 108.800 0.223 0.000 2.450 230 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 230 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 230 G C 1.528 176.443 174.900 0.026 0.000 1.130 230 G CA 1.012 46.189 45.100 0.128 0.000 0.760 230 G HN 0.486 nan 8.290 nan 0.000 0.557 231 S N -0.634 115.065 115.700 -0.001 0.000 2.631 231 S HA 0.398 4.867 4.470 -0.001 0.000 0.217 231 S C 1.753 176.308 174.600 -0.076 0.000 0.958 231 S CA 0.845 59.027 58.200 -0.030 0.000 0.920 231 S CB 0.024 63.215 63.200 -0.015 0.000 0.776 231 S HN 1.511 nan 8.310 nan 0.000 0.517 232 G N 1.396 110.104 108.800 -0.152 0.000 2.179 232 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 232 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 232 G C -0.095 174.695 174.900 -0.185 0.000 0.977 232 G CA 0.148 45.115 45.100 -0.220 0.000 0.641 232 G HN 0.595 nan 8.290 nan 0.000 0.533 233 D N 1.272 121.596 120.400 -0.126 0.000 2.551 233 D HA 0.316 4.956 4.640 -0.001 0.000 0.223 233 D C 2.056 178.312 176.300 -0.074 0.000 1.144 233 D CA -0.669 53.285 54.000 -0.077 0.000 1.025 233 D CB -0.430 40.353 40.800 -0.030 0.000 1.085 233 D HN 0.218 nan 8.370 nan 0.000 0.506 234 I N 1.161 121.656 120.570 -0.125 0.000 2.286 234 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 234 I C 2.202 178.329 176.117 0.017 0.000 1.115 234 I CA 0.642 61.894 61.300 -0.080 0.000 1.392 234 I CB -1.268 36.663 38.000 -0.115 0.000 1.065 234 I HN 0.281 nan 8.210 nan 0.000 0.418 235 A N 0.788 123.608 122.820 0.000 0.000 1.898 235 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 235 A C 2.461 180.065 177.584 0.032 0.000 1.181 235 A CA 2.238 54.286 52.037 0.018 0.000 0.620 235 A CB -0.994 18.009 19.000 0.005 0.000 0.819 235 A HN 0.389 nan 8.150 nan 0.000 0.442 236 T N 0.206 114.778 114.554 0.029 0.000 2.777 236 T HA 0.009 4.358 4.350 -0.001 0.000 0.266 236 T C 2.247 176.989 174.700 0.071 0.000 1.040 236 T CA 1.490 63.614 62.100 0.041 0.000 1.141 236 T CB -0.434 68.453 68.868 0.032 0.000 0.868 236 T HN 0.587 nan 8.240 nan 0.000 0.444 237 A N 1.620 124.500 122.820 0.101 0.000 1.908 237 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 237 A C 2.275 179.943 177.584 0.140 0.000 1.181 237 A CA 2.010 54.145 52.037 0.164 0.000 0.627 237 A CB -0.584 18.594 19.000 0.297 0.000 0.818 237 A HN 0.430 nan 8.150 nan 0.000 0.445 238 R N -0.398 120.171 120.500 0.116 0.000 2.066 238 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 238 R C 2.202 178.538 176.300 0.061 0.000 1.131 238 R CA 1.845 57.998 56.100 0.087 0.000 0.955 238 R CB -0.277 30.066 30.300 0.072 0.000 0.851 238 R HN 0.485 nan 8.270 nan 0.000 0.432 239 K N 0.217 120.648 120.400 0.052 0.000 2.059 239 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 239 K C 1.996 178.623 176.600 0.045 0.000 1.050 239 K CA 2.160 58.472 56.287 0.041 0.000 0.927 239 K CB -0.189 32.332 32.500 0.035 0.000 0.714 239 K HN 0.227 nan 8.250 nan 0.000 0.447 240 I N 0.545 121.150 120.570 0.058 0.000 2.179 240 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 240 I C 2.182 178.331 176.117 0.053 0.000 1.088 240 I CA 1.259 62.595 61.300 0.060 0.000 1.357 240 I CB -0.377 37.672 38.000 0.082 0.000 1.051 240 I HN 0.272 nan 8.210 nan 0.000 0.409 241 N N 1.136 119.871 118.700 0.058 0.000 2.149 241 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 241 N C 1.773 177.296 175.510 0.021 0.000 1.019 241 N CA 1.328 54.398 53.050 0.034 0.000 0.857 241 N CB 0.034 38.544 38.487 0.039 0.000 0.997 241 N HN 0.113 nan 8.380 nan 0.000 0.426 242 I N 0.863 121.449 120.570 0.027 0.000 2.179 242 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 242 I C 2.278 178.406 176.117 0.018 0.000 1.088 242 I CA 1.117 62.429 61.300 0.020 0.000 1.357 242 I CB -1.743 36.269 38.000 0.021 0.000 1.051 242 I HN 0.198 nan 8.210 nan 0.000 0.409 243 A N 0.775 123.609 122.820 0.024 0.000 1.940 243 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 243 A C 2.216 179.812 177.584 0.021 0.000 1.176 243 A CA 2.373 54.424 52.037 0.023 0.000 0.631 243 A CB -0.969 18.048 19.000 0.028 0.000 0.814 243 A HN 0.388 nan 8.150 nan 0.000 0.446 244 V N -3.608 116.318 119.914 0.020 0.000 3.649 244 V HA 0.417 4.536 4.120 -0.001 0.000 0.275 244 V C 2.160 178.258 176.094 0.008 0.000 1.281 244 V CA 0.842 63.152 62.300 0.016 0.000 1.143 244 V CB -0.967 30.866 31.823 0.016 0.000 0.892 244 V HN 0.496 nan 8.190 nan 0.000 0.441 245 A N 1.466 124.290 122.820 0.005 0.000 1.917 245 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 245 A C 0.630 178.216 177.584 0.004 0.000 1.182 245 A CA 2.310 54.348 52.037 0.001 0.000 0.633 245 A CB -1.889 17.112 19.000 0.002 0.000 0.819 245 A HN 0.620 nan 8.150 nan 0.000 0.448 246 P HA -0.135 nan 4.420 nan 0.000 0.219 246 P C 1.326 178.632 177.300 0.009 0.000 1.146 246 P CA 0.831 63.936 63.100 0.008 0.000 0.808 246 P CB -0.142 31.564 31.700 0.010 0.000 0.779 247 L N -1.344 119.886 121.223 0.011 0.000 2.056 247 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 247 L C 2.754 179.630 176.870 0.011 0.000 1.078 247 L CA 1.336 56.184 54.840 0.014 0.000 0.749 247 L CB -1.325 40.746 42.059 0.020 0.000 0.901 247 L HN 0.141 nan 8.230 nan 0.000 0.433 248 C N 0.878 120.181 119.300 0.005 0.000 2.429 248 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 248 C C 2.729 177.723 174.990 0.006 0.000 1.262 248 C CA 1.042 60.061 59.018 0.003 0.000 1.733 248 C CB -0.988 26.747 27.740 -0.008 0.000 2.010 248 C HN 0.562 nan 8.230 nan 0.000 0.483 249 N N 1.758 120.461 118.700 0.005 0.000 2.061 249 N HA -0.117 4.623 4.740 -0.001 0.000 0.193 249 N C 2.021 177.534 175.510 0.006 0.000 1.030 249 N CA 2.078 55.131 53.050 0.005 0.000 0.856 249 N CB -0.938 37.552 38.487 0.005 0.000 1.023 249 N HN 0.678 nan 8.380 nan 0.000 0.424 250 A N 1.306 124.130 122.820 0.006 0.000 1.940 250 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 250 A C 2.264 179.851 177.584 0.005 0.000 1.176 250 A CA 1.410 53.450 52.037 0.005 0.000 0.631 250 A CB -0.594 18.410 19.000 0.005 0.000 0.814 250 A HN 0.277 nan 8.150 nan 0.000 0.446 251 M N -0.321 119.283 119.600 0.008 0.000 2.149 251 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 251 M C 2.148 178.455 176.300 0.010 0.000 1.064 251 M CA 1.859 57.165 55.300 0.010 0.000 1.102 251 M CB -0.162 32.448 32.600 0.017 0.000 1.369 251 M HN 0.435 nan 8.290 nan 0.000 0.408 252 S N 0.174 115.881 115.700 0.010 0.000 2.382 252 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 252 S C 1.689 176.294 174.600 0.007 0.000 1.027 252 S CA 1.042 59.249 58.200 0.010 0.000 0.991 252 S CB -0.269 62.937 63.200 0.010 0.000 0.823 252 S HN 0.534 nan 8.310 nan 0.000 0.469 253 R N 0.372 120.875 120.500 0.005 0.000 2.090 253 R HA 0.134 4.474 4.340 -0.001 0.000 0.228 253 R C 1.713 178.014 176.300 0.002 0.000 1.110 253 R CA 0.948 57.050 56.100 0.003 0.000 0.973 253 R CB -0.194 30.107 30.300 0.002 0.000 0.869 253 R HN 0.360 nan 8.270 nan 0.000 0.440 254 L N -0.992 120.232 121.223 0.001 0.000 2.642 254 L HA 0.290 4.629 4.340 -0.001 0.000 0.233 254 L C 0.713 177.581 176.870 -0.003 0.000 1.077 254 L CA 0.071 54.909 54.840 -0.003 0.000 0.879 254 L CB 0.339 42.394 42.059 -0.007 0.000 1.151 254 L HN 0.306 nan 8.230 nan 0.000 0.495 255 G N -0.004 108.796 108.800 0.001 0.000 2.785 255 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.685 255 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.685 255 G C 0.731 175.630 174.900 -0.002 0.000 1.480 255 G CA -0.306 44.796 45.100 0.003 0.000 0.915 255 G HN 0.282 nan 8.290 nan 0.000 0.576 256 G N -0.780 108.024 108.800 0.006 0.000 2.422 256 G HA2 0.086 4.046 3.960 -0.001 0.000 0.218 256 G HA3 0.086 4.046 3.960 -0.001 0.000 0.218 256 G C 1.908 176.785 174.900 -0.038 0.000 1.146 256 G CA 2.210 47.311 45.100 0.002 0.000 0.769 256 G HN 1.286 nan 8.290 nan 0.000 0.547 257 V N 0.885 120.781 119.914 -0.030 0.000 2.244 257 V HA -0.178 3.941 4.120 -0.001 0.000 0.244 257 V C 3.157 179.214 176.094 -0.062 0.000 1.042 257 V CA 2.423 64.693 62.300 -0.049 0.000 1.006 257 V CB -1.037 30.776 31.823 -0.015 0.000 0.641 257 V HN 0.377 nan 8.190 nan 0.000 0.446 258 T N 0.569 115.102 114.554 -0.035 0.000 2.720 258 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 258 T C 1.888 176.561 174.700 -0.045 0.000 1.037 258 T CA 2.146 64.227 62.100 -0.031 0.000 1.144 258 T CB -0.394 68.464 68.868 -0.017 0.000 0.864 258 T HN 0.386 nan 8.240 nan 0.000 0.444 259 L N 0.765 121.961 121.223 -0.045 0.000 2.017 259 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 259 L C 2.513 179.334 176.870 -0.083 0.000 1.073 259 L CA 1.626 56.439 54.840 -0.045 0.000 0.745 259 L CB -0.460 41.584 42.059 -0.024 0.000 0.894 259 L HN 0.124 nan 8.230 nan 0.000 0.432 260 S N -0.242 115.366 115.700 -0.154 0.000 2.368 260 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 260 S C 1.895 176.348 174.600 -0.245 0.000 1.030 260 S CA 1.531 59.545 58.200 -0.311 0.000 0.999 260 S CB -0.244 62.532 63.200 -0.706 0.000 0.844 260 S HN 0.437 nan 8.310 nan 0.000 0.459 261 K N 1.141 121.434 120.400 -0.178 0.000 2.116 261 K HA 0.156 4.475 4.320 -0.001 0.000 0.203 261 K C 2.397 178.952 176.600 -0.076 0.000 1.052 261 K CA 0.947 57.160 56.287 -0.124 0.000 0.952 261 K CB -0.234 32.212 32.500 -0.090 0.000 0.729 261 K HN 0.318 nan 8.250 nan 0.000 0.446 262 A N 1.258 124.041 122.820 -0.060 0.000 1.929 262 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 262 A C 2.358 179.921 177.584 -0.034 0.000 1.176 262 A CA 1.693 53.708 52.037 -0.037 0.000 0.628 262 A CB -0.870 18.114 19.000 -0.027 0.000 0.816 262 A HN 0.386 nan 8.150 nan 0.000 0.444 263 G N -0.254 108.523 108.800 -0.038 0.000 2.394 263 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.215 263 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.215 263 G C 1.557 176.446 174.900 -0.017 0.000 1.165 263 G CA 0.889 45.977 45.100 -0.019 0.000 0.784 263 G HN 0.399 nan 8.290 nan 0.000 0.535 264 L N -0.196 121.007 121.223 -0.034 0.000 2.017 264 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 264 L C 2.935 179.779 176.870 -0.044 0.000 1.073 264 L CA 1.422 56.242 54.840 -0.033 0.000 0.745 264 L CB -0.348 41.685 42.059 -0.043 0.000 0.894 264 L HN 0.187 nan 8.230 nan 0.000 0.432 265 R N 0.429 120.904 120.500 -0.042 0.000 2.096 265 R HA -0.204 4.136 4.340 -0.001 0.000 0.240 265 R C 2.334 178.617 176.300 -0.028 0.000 1.139 265 R CA 1.601 57.680 56.100 -0.035 0.000 0.952 265 R CB -0.331 29.952 30.300 -0.028 0.000 0.854 265 R HN 0.284 nan 8.270 nan 0.000 0.436 266 L N 0.483 121.693 121.223 -0.022 0.000 2.127 266 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 266 L C 2.313 179.174 176.870 -0.014 0.000 1.089 266 L CA 1.413 56.245 54.840 -0.014 0.000 0.757 266 L CB -0.264 41.790 42.059 -0.008 0.000 0.899 266 L HN 0.352 nan 8.230 nan 0.000 0.434 267 Q N -0.518 119.271 119.800 -0.018 0.000 2.472 267 Q HA 0.032 4.372 4.340 -0.001 0.000 0.208 267 Q C 1.347 177.321 176.000 -0.044 0.000 0.958 267 Q CA 0.617 56.407 55.803 -0.022 0.000 0.932 267 Q CB 0.348 29.076 28.738 -0.016 0.000 1.007 267 Q HN 0.626 nan 8.270 nan 0.000 0.508 268 G N 1.146 109.917 108.800 -0.047 0.000 2.144 268 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 268 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 268 G C 0.019 174.873 174.900 -0.076 0.000 0.988 268 G CA -0.361 44.708 45.100 -0.052 0.000 0.659 268 G HN 0.283 nan 8.290 nan 0.000 0.522 269 I N 1.917 122.431 120.570 -0.094 0.000 2.460 269 I HA 0.270 4.440 4.170 -0.001 0.000 0.277 269 I C -0.250 175.826 176.117 -0.069 0.000 1.057 269 I CA -0.776 60.461 61.300 -0.105 0.000 1.179 269 I CB 1.243 39.136 38.000 -0.179 0.000 1.329 269 I HN 0.026 nan 8.210 nan 0.000 0.478 270 D N 5.416 125.786 120.400 -0.050 0.000 2.371 270 D HA 0.094 4.734 4.640 -0.001 0.000 0.256 270 D C 0.658 176.935 176.300 -0.039 0.000 1.193 270 D CA 0.211 54.188 54.000 -0.037 0.000 0.881 270 D CB 1.678 42.464 40.800 -0.024 0.000 1.143 270 D HN 0.372 nan 8.370 nan 0.000 0.473 271 V N 1.438 121.325 119.914 -0.046 0.000 3.070 271 V HA 0.504 4.624 4.120 -0.001 0.000 0.345 271 V C 0.934 176.997 176.094 -0.052 0.000 1.403 271 V CA 0.299 62.562 62.300 -0.062 0.000 1.155 271 V CB -0.150 31.621 31.823 -0.087 0.000 1.140 271 V HN 0.764 nan 8.190 nan 0.000 0.505 272 G N 1.143 109.936 108.800 -0.011 0.000 2.598 272 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.244 272 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.244 272 G C -0.826 174.098 174.900 0.040 0.000 1.302 272 G CA 0.393 45.513 45.100 0.035 0.000 0.903 272 G HN 0.586 nan 8.290 nan 0.000 0.575 273 D N 1.041 121.502 120.400 0.102 0.000 2.350 273 D HA 0.664 5.303 4.640 -0.001 0.000 0.238 273 D C -2.190 174.227 176.300 0.195 0.000 0.989 273 D CA -0.977 53.081 54.000 0.097 0.000 0.921 273 D CB 1.431 42.269 40.800 0.064 0.000 1.297 273 D HN 0.256 nan 8.370 nan 0.000 0.490 274 P HA 0.161 nan 4.420 nan 0.000 0.270 274 P C -0.351 177.030 177.300 0.135 0.000 1.223 274 P CA -0.117 63.092 63.100 0.182 0.000 0.785 274 P CB 0.666 32.414 31.700 0.081 0.000 0.923 275 R N 1.227 121.792 120.500 0.108 0.000 2.410 275 R HA 0.349 4.689 4.340 -0.001 0.000 0.288 275 R C 0.075 176.357 176.300 -0.030 0.000 1.051 275 R CA -0.919 55.141 56.100 -0.067 0.000 1.021 275 R CB 0.258 30.427 30.300 -0.218 0.000 1.032 275 R HN 0.468 nan 8.270 nan 0.000 0.481 276 L N 4.627 125.820 121.223 -0.050 0.000 2.543 276 L HA -0.014 4.325 4.340 -0.001 0.000 0.285 276 L C -0.889 175.955 176.870 -0.043 0.000 1.236 276 L CA -0.735 54.082 54.840 -0.039 0.000 0.871 276 L CB 0.409 42.442 42.059 -0.043 0.000 1.121 276 L HN 0.518 nan 8.230 nan 0.000 0.501 277 P HA -0.016 nan 4.420 nan 0.000 0.249 277 P C -0.170 177.117 177.300 -0.022 0.000 1.229 277 P CA 0.205 63.286 63.100 -0.032 0.000 0.788 277 P CB 0.346 32.023 31.700 -0.038 0.000 1.072 278 Q N 0.886 120.677 119.800 -0.014 0.000 2.394 278 Q HA 0.327 4.667 4.340 -0.001 0.000 0.248 278 Q C 0.413 176.415 176.000 0.003 0.000 0.992 278 Q CA -0.189 55.613 55.803 -0.002 0.000 0.888 278 Q CB 1.576 30.323 28.738 0.015 0.000 1.257 278 Q HN 0.040 nan 8.270 nan 0.000 0.462 279 V N -2.715 117.200 119.914 0.003 0.000 3.007 279 V HA 0.900 5.020 4.120 -0.001 0.000 0.311 279 V C -0.483 175.614 176.094 0.005 0.000 1.120 279 V CA -1.383 60.919 62.300 0.003 0.000 0.980 279 V CB 1.623 33.444 31.823 -0.003 0.000 1.033 279 V HN 0.829 nan 8.190 nan 0.000 0.429 280 A N 2.063 124.887 122.820 0.006 0.000 2.371 280 A HA 0.810 5.130 4.320 -0.001 0.000 0.257 280 A C 0.834 178.417 177.584 -0.002 0.000 1.089 280 A CA 0.124 52.163 52.037 0.004 0.000 0.794 280 A CB 0.287 19.291 19.000 0.007 0.000 1.029 280 A HN 2.362 nan 8.150 nan 0.000 0.488 281 A N 2.049 124.865 122.820 -0.006 0.000 2.565 281 A HA 0.456 4.775 4.320 -0.001 0.000 0.237 281 A C 1.110 178.691 177.584 -0.005 0.000 1.053 281 A CA 0.621 52.654 52.037 -0.007 0.000 0.755 281 A CB -0.640 18.354 19.000 -0.010 0.000 0.980 281 A HN 1.615 nan 8.150 nan 0.000 0.506 282 T N 0.629 115.181 114.554 -0.004 0.000 2.754 282 T HA 0.389 4.739 4.350 -0.001 0.000 0.286 282 T C -1.827 172.871 174.700 -0.003 0.000 0.997 282 T CA -0.974 61.124 62.100 -0.003 0.000 0.982 282 T CB 0.326 69.192 68.868 -0.003 0.000 1.027 282 T HN 0.343 nan 8.240 nan 0.000 0.529 283 P HA -0.031 nan 4.420 nan 0.000 0.218 283 P C 1.462 178.761 177.300 -0.002 0.000 1.149 283 P CA 0.958 64.056 63.100 -0.003 0.000 0.817 283 P CB 0.064 31.762 31.700 -0.002 0.000 0.785 284 E N -0.300 119.899 120.200 -0.002 0.000 2.107 284 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 284 E C 2.050 178.649 176.600 -0.001 0.000 0.982 284 E CA 0.909 57.308 56.400 -0.001 0.000 0.809 284 E CB -0.326 29.373 29.700 -0.001 0.000 0.756 284 E HN 0.452 nan 8.360 nan 0.000 0.459 285 Q N 0.317 120.116 119.800 -0.002 0.000 2.230 285 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 285 Q C 2.184 178.182 176.000 -0.003 0.000 0.963 285 Q CA 0.721 56.522 55.803 -0.003 0.000 0.866 285 Q CB 0.074 28.809 28.738 -0.004 0.000 0.931 285 Q HN 0.299 nan 8.270 nan 0.000 0.452 286 I N 0.610 121.178 120.570 -0.004 0.000 2.233 286 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 286 I C 1.534 177.650 176.117 -0.002 0.000 1.093 286 I CA 0.880 62.177 61.300 -0.004 0.000 1.380 286 I CB -0.128 37.868 38.000 -0.005 0.000 1.067 286 I HN 0.116 nan 8.210 nan 0.000 0.413 287 D N 1.225 121.624 120.400 -0.002 0.000 2.104 287 D HA -0.188 4.452 4.640 -0.001 0.000 0.194 287 D C 2.233 178.533 176.300 0.001 0.000 0.994 287 D CA 1.723 55.723 54.000 -0.000 0.000 0.830 287 D CB -0.239 40.561 40.800 -0.000 0.000 0.959 287 D HN 0.347 nan 8.370 nan 0.000 0.452 288 A N 0.628 123.449 122.820 0.000 0.000 1.902 288 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 288 A C 2.152 179.737 177.584 0.002 0.000 1.181 288 A CA 1.050 53.088 52.037 0.001 0.000 0.623 288 A CB -0.683 18.318 19.000 0.001 0.000 0.818 288 A HN 0.253 nan 8.150 nan 0.000 0.443 289 L N -0.075 121.149 121.223 0.001 0.000 2.017 289 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 289 L C 2.620 179.492 176.870 0.003 0.000 1.073 289 L CA 2.325 57.166 54.840 0.001 0.000 0.745 289 L CB -0.942 41.116 42.059 -0.002 0.000 0.894 289 L HN 0.329 nan 8.230 nan 0.000 0.432 290 A N -0.301 122.520 122.820 0.002 0.000 1.908 290 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 290 A C 2.483 180.070 177.584 0.006 0.000 1.181 290 A CA 2.062 54.101 52.037 0.004 0.000 0.627 290 A CB -1.285 17.716 19.000 0.002 0.000 0.818 290 A HN 0.629 nan 8.150 nan 0.000 0.445 291 A N -0.020 122.803 122.820 0.005 0.000 1.908 291 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 291 A C 1.811 179.399 177.584 0.007 0.000 1.181 291 A CA 1.948 53.988 52.037 0.006 0.000 0.627 291 A CB -0.641 18.362 19.000 0.005 0.000 0.818 291 A HN 0.490 nan 8.150 nan 0.000 0.445 292 D N -0.458 119.946 120.400 0.007 0.000 2.117 292 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 292 D C 2.037 178.344 176.300 0.012 0.000 0.987 292 D CA 1.508 55.514 54.000 0.009 0.000 0.829 292 D CB -0.311 40.495 40.800 0.008 0.000 0.961 292 D HN 0.528 nan 8.370 nan 0.000 0.460 293 M N 0.104 119.711 119.600 0.012 0.000 2.132 293 M HA -0.073 4.407 4.480 -0.001 0.000 0.263 293 M C 2.271 178.581 176.300 0.017 0.000 1.065 293 M CA 1.160 56.469 55.300 0.017 0.000 1.122 293 M CB -0.049 32.561 32.600 0.016 0.000 1.365 293 M HN -0.095 nan 8.290 nan 0.000 0.411 294 R N 0.449 120.957 120.500 0.013 0.000 2.073 294 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 294 R C 2.402 178.710 176.300 0.014 0.000 1.134 294 R CA 1.508 57.615 56.100 0.013 0.000 0.952 294 R CB -0.748 29.558 30.300 0.010 0.000 0.850 294 R HN 0.367 nan 8.270 nan 0.000 0.433 295 A N 1.592 124.420 122.820 0.012 0.000 1.917 295 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 295 A C 2.237 179.830 177.584 0.015 0.000 1.182 295 A CA 1.879 53.924 52.037 0.012 0.000 0.633 295 A CB -0.539 18.468 19.000 0.011 0.000 0.819 295 A HN 0.415 nan 8.150 nan 0.000 0.448 296 A N -1.754 121.077 122.820 0.017 0.000 2.238 296 A HA 0.412 4.732 4.320 -0.001 0.000 0.208 296 A C 1.141 178.739 177.584 0.023 0.000 1.177 296 A CA 0.960 53.009 52.037 0.021 0.000 0.804 296 A CB -0.663 18.350 19.000 0.022 0.000 0.823 296 A HN 0.952 nan 8.150 nan 0.000 0.482 297 S N -1.995 113.718 115.700 0.021 0.000 3.641 297 S HA -0.176 4.294 4.470 -0.001 0.000 0.346 297 S C 0.734 175.351 174.600 0.027 0.000 1.074 297 S CA 0.961 59.174 58.200 0.023 0.000 1.026 297 S CB -2.102 61.111 63.200 0.022 0.000 0.908 297 S HN 1.663 nan 8.310 nan 0.000 0.479 298 V N -2.820 117.111 119.914 0.029 0.000 3.253 298 V HA 0.772 4.892 4.120 -0.001 0.000 0.320 298 V C -0.134 175.980 176.094 0.033 0.000 1.442 298 V CA -0.142 62.180 62.300 0.037 0.000 1.097 298 V CB 0.918 32.768 31.823 0.045 0.000 1.008 298 V HN 0.350 nan 8.190 nan 0.000 0.463 299 L N 1.903 123.140 121.223 0.024 0.000 2.513 299 L HA 0.651 4.991 4.340 -0.001 0.000 0.261 299 L C -0.185 176.694 176.870 0.015 0.000 0.945 299 L CA -0.675 54.176 54.840 0.018 0.000 0.848 299 L CB 2.271 44.339 42.059 0.015 0.000 1.334 299 L HN 0.543 nan 8.230 nan 0.000 0.407 300 R N 0.000 120.508 120.500 0.013 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 300 R CA 0.000 56.106 56.100 0.011 0.000 0.921 300 R CB 0.000 30.306 30.300 0.010 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535