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 1xd8_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCNP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.502 177.584 -0.136 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 M N 2.616 122.144 119.600 -0.120 0.000 2.143 2 M HA 0.338 4.823 4.480 0.008 0.000 0.348 2 M C -0.198 176.034 176.300 -0.114 0.000 1.375 2 M CA 0.224 55.431 55.300 -0.156 0.000 1.124 2 M CB -0.202 32.352 32.600 -0.078 0.000 1.669 2 M HN 0.637 nan 8.290 nan 0.000 0.469 3 R N 3.874 124.268 120.500 -0.177 0.000 2.265 3 R HA 0.323 4.668 4.340 0.008 0.000 0.319 3 R C -0.618 175.730 176.300 0.079 0.000 1.006 3 R CA -0.385 55.709 56.100 -0.011 0.000 0.880 3 R CB 1.276 31.622 30.300 0.077 0.000 1.077 3 R HN 0.627 nan 8.270 nan 0.000 0.454 4 Q N 2.436 122.273 119.800 0.062 0.000 2.360 4 Q HA 0.286 4.630 4.340 0.008 0.000 0.254 4 Q C -0.942 175.096 176.000 0.064 0.000 0.975 4 Q CA -0.309 55.534 55.803 0.067 0.000 0.912 4 Q CB 1.366 30.160 28.738 0.093 0.000 1.212 4 Q HN 0.585 nan 8.270 nan 0.000 0.452 5 C N 1.898 121.154 119.300 -0.073 0.000 2.529 5 C HA 0.932 5.397 4.460 0.008 0.000 0.329 5 C C -0.246 174.819 174.990 0.124 0.000 1.194 5 C CA -0.513 58.441 59.018 -0.107 0.000 1.779 5 C CB 1.471 28.835 27.740 -0.626 0.000 2.322 5 C HN 0.852 nan 8.230 nan 0.000 0.500 6 A N 2.536 125.556 122.820 0.332 0.000 2.393 6 A HA 0.816 5.141 4.320 0.008 0.000 0.306 6 A C -1.074 176.823 177.584 0.522 0.000 1.050 6 A CA -0.293 52.034 52.037 0.483 0.000 0.724 6 A CB 0.657 19.969 19.000 0.520 0.000 1.248 6 A HN 0.691 nan 8.150 nan 0.000 0.424 7 I N 2.964 123.800 120.570 0.442 0.000 2.337 7 I HA 0.257 4.432 4.170 0.008 0.000 0.285 7 I C -1.017 175.235 176.117 0.225 0.000 1.041 7 I CA -0.247 61.260 61.300 0.344 0.000 1.199 7 I CB -0.479 37.658 38.000 0.229 0.000 1.370 7 I HN 0.547 nan 8.210 nan 0.000 0.470 8 Y N 3.498 123.882 120.300 0.140 0.000 2.376 8 Y HA 0.767 5.320 4.550 0.006 0.000 0.325 8 Y C 0.989 176.921 175.900 0.054 0.000 1.199 8 Y CA -0.197 57.955 58.100 0.086 0.000 1.206 8 Y CB 2.129 40.626 38.460 0.062 0.000 1.229 8 Y HN 0.669 nan 8.280 nan 0.000 0.480 9 G N 1.983 110.887 108.800 0.173 0.000 2.358 9 G HA2 0.147 4.112 3.960 0.008 0.000 0.301 9 G HA3 0.147 4.112 3.960 0.008 0.000 0.301 9 G C -1.866 173.049 174.900 0.024 0.000 1.539 9 G CA -1.264 43.889 45.100 0.088 0.000 0.893 9 G HN 0.505 nan 8.290 nan 0.000 0.636 10 K N 0.078 120.486 120.400 0.013 0.000 2.414 10 K HA 0.448 4.773 4.320 0.008 0.000 0.272 10 K C 1.074 177.663 176.600 -0.018 0.000 0.993 10 K CA 0.405 56.686 56.287 -0.009 0.000 0.964 10 K CB 0.342 32.847 32.500 0.008 0.000 0.925 10 K HN 0.802 nan 8.250 nan 0.000 0.487 11 G N 0.398 109.178 108.800 -0.032 0.000 2.572 11 G HA2 0.368 4.333 3.960 0.008 0.000 0.261 11 G HA3 0.368 4.333 3.960 0.008 0.000 0.261 11 G C 0.645 175.533 174.900 -0.019 0.000 1.197 11 G CA -0.017 45.065 45.100 -0.030 0.000 0.870 11 G HN 0.935 nan 8.290 nan 0.000 0.548 12 G N -0.647 108.142 108.800 -0.019 0.000 2.168 12 G HA2 -0.292 3.673 3.960 0.008 0.000 0.263 12 G HA3 -0.292 3.673 3.960 0.008 0.000 0.263 12 G C 0.906 175.796 174.900 -0.016 0.000 0.977 12 G CA 1.020 46.110 45.100 -0.016 0.000 0.659 12 G HN 1.684 nan 8.290 nan 0.000 0.533 13 I N -3.348 117.211 120.570 -0.017 0.000 3.974 13 I HA 0.596 4.771 4.170 0.008 0.000 0.334 13 I C 1.381 177.484 176.117 -0.024 0.000 1.437 13 I CA 0.290 61.578 61.300 -0.020 0.000 1.113 13 I CB 0.341 38.330 38.000 -0.018 0.000 1.063 13 I HN 1.073 nan 8.210 nan 0.000 0.400 14 G N 2.820 111.606 108.800 -0.023 0.000 2.225 14 G HA2 -0.330 3.635 3.960 0.008 0.000 0.264 14 G HA3 -0.330 3.635 3.960 0.008 0.000 0.264 14 G C 0.801 175.686 174.900 -0.025 0.000 1.060 14 G CA 0.640 45.725 45.100 -0.026 0.000 0.833 14 G HN 0.631 nan 8.290 nan 0.000 0.498 15 K N -0.053 120.334 120.400 -0.021 0.000 2.032 15 K HA -0.071 4.253 4.320 0.008 0.000 0.209 15 K C 2.548 179.131 176.600 -0.029 0.000 1.048 15 K CA 1.929 58.207 56.287 -0.015 0.000 0.927 15 K CB -0.292 32.205 32.500 -0.006 0.000 0.712 15 K HN 0.346 nan 8.250 nan 0.000 0.441 16 S N 0.090 115.768 115.700 -0.037 0.000 2.402 16 S HA -0.079 4.396 4.470 0.008 0.000 0.229 16 S C 1.769 176.319 174.600 -0.084 0.000 1.021 16 S CA 1.536 59.704 58.200 -0.053 0.000 0.974 16 S CB -0.188 62.985 63.200 -0.045 0.000 0.800 16 S HN 0.450 nan 8.310 nan 0.000 0.484 17 T N 1.694 116.200 114.554 -0.079 0.000 2.777 17 T HA -0.068 4.286 4.350 0.008 0.000 0.266 17 T C 1.970 176.581 174.700 -0.148 0.000 1.040 17 T CA 1.573 63.607 62.100 -0.110 0.000 1.141 17 T CB -0.478 68.346 68.868 -0.074 0.000 0.868 17 T HN 0.394 nan 8.240 nan 0.000 0.444 18 T N 1.534 116.043 114.554 -0.075 0.000 2.985 18 T HA -0.041 4.314 4.350 0.008 0.000 0.266 18 T C 2.252 176.876 174.700 -0.126 0.000 1.076 18 T CA 1.129 63.210 62.100 -0.032 0.000 1.135 18 T CB -0.400 68.500 68.868 0.054 0.000 0.890 18 T HN 0.380 nan 8.240 nan 0.000 0.480 19 T N 2.246 116.720 114.554 -0.133 0.000 2.737 19 T HA -0.098 4.256 4.350 0.008 0.000 0.265 19 T C 2.114 176.657 174.700 -0.262 0.000 1.038 19 T CA 1.113 63.100 62.100 -0.189 0.000 1.144 19 T CB -0.216 68.582 68.868 -0.116 0.000 0.866 19 T HN 0.433 nan 8.240 nan 0.000 0.434 20 Q N 0.544 120.211 119.800 -0.222 0.000 2.119 20 Q HA -0.038 4.306 4.340 0.008 0.000 0.201 20 Q C 2.239 178.062 176.000 -0.296 0.000 0.972 20 Q CA 1.095 56.761 55.803 -0.228 0.000 0.847 20 Q CB -0.136 28.487 28.738 -0.193 0.000 0.903 20 Q HN 0.427 nan 8.270 nan 0.000 0.433 21 N N 0.426 118.868 118.700 -0.430 0.000 2.216 21 N HA -0.125 4.619 4.740 0.008 0.000 0.183 21 N C 1.522 176.728 175.510 -0.507 0.000 1.017 21 N CA 0.542 53.190 53.050 -0.670 0.000 0.861 21 N CB -0.078 37.509 38.487 -1.499 0.000 0.986 21 N HN 0.125 nan 8.380 nan 0.000 0.428 22 L N 0.181 121.183 121.223 -0.368 0.000 1.994 22 L HA -0.074 4.271 4.340 0.008 0.000 0.208 22 L C 1.751 178.438 176.870 -0.305 0.000 1.071 22 L CA 1.543 56.224 54.840 -0.265 0.000 0.745 22 L CB -0.716 41.145 42.059 -0.330 0.000 0.892 22 L HN -0.046 nan 8.230 nan 0.000 0.431 23 V N 0.386 120.083 119.914 -0.362 0.000 2.490 23 V HA -0.263 3.861 4.120 0.008 0.000 0.250 23 V C 2.851 178.872 176.094 -0.121 0.000 1.061 23 V CA 1.555 63.676 62.300 -0.297 0.000 1.064 23 V CB -1.199 30.449 31.823 -0.293 0.000 0.670 23 V HN 0.668 nan 8.190 nan 0.000 0.461 24 A N -0.089 122.682 122.820 -0.081 0.000 1.933 24 A HA -0.084 4.241 4.320 0.008 0.000 0.218 24 A C 2.388 180.030 177.584 0.096 0.000 1.175 24 A CA 1.881 53.976 52.037 0.097 0.000 0.628 24 A CB -0.648 18.404 19.000 0.087 0.000 0.814 24 A HN 0.567 nan 8.150 nan 0.000 0.444 25 A N -0.569 122.252 122.820 0.002 0.000 2.015 25 A HA 0.081 4.406 4.320 0.008 0.000 0.219 25 A C 2.065 179.651 177.584 0.003 0.000 1.163 25 A CA 1.225 53.274 52.037 0.020 0.000 0.646 25 A CB -0.454 18.553 19.000 0.011 0.000 0.806 25 A HN 0.466 nan 8.150 nan 0.000 0.448 26 L N -1.165 120.041 121.223 -0.028 0.000 2.240 26 L HA -0.073 4.271 4.340 0.008 0.000 0.211 26 L C 2.912 179.807 176.870 0.042 0.000 1.106 26 L CA 0.761 55.608 54.840 0.011 0.000 0.793 26 L CB -0.318 41.733 42.059 -0.013 0.000 0.927 26 L HN 0.425 nan 8.230 nan 0.000 0.446 27 A N -0.537 122.286 122.820 0.004 0.000 2.014 27 A HA -0.188 4.137 4.320 0.008 0.000 0.218 27 A C 2.217 179.761 177.584 -0.066 0.000 1.163 27 A CA 1.178 53.193 52.037 -0.037 0.000 0.652 27 A CB -0.272 18.666 19.000 -0.103 0.000 0.808 27 A HN 0.406 nan 8.150 nan 0.000 0.449 28 E N -1.163 119.012 120.200 -0.042 0.000 2.208 28 E HA -0.110 4.245 4.350 0.008 0.000 0.193 28 E C 1.498 178.099 176.600 0.001 0.000 0.988 28 E CA 0.776 57.161 56.400 -0.024 0.000 0.828 28 E CB -0.063 29.654 29.700 0.029 0.000 0.763 28 E HN 0.473 nan 8.360 nan 0.000 0.478 29 M N -0.718 118.894 119.600 0.019 0.000 2.557 29 M HA 0.073 4.557 4.480 0.008 0.000 0.259 29 M C 1.069 177.388 176.300 0.031 0.000 1.086 29 M CA 1.122 56.443 55.300 0.035 0.000 1.096 29 M CB 0.513 33.151 32.600 0.063 0.000 1.424 29 M HN 0.237 nan 8.290 nan 0.000 0.488 30 G N 0.146 108.955 108.800 0.015 0.000 2.165 30 G HA2 -0.186 3.778 3.960 0.008 0.000 0.226 30 G HA3 -0.186 3.778 3.960 0.008 0.000 0.226 30 G C -0.152 174.764 174.900 0.026 0.000 1.035 30 G CA -0.322 44.782 45.100 0.007 0.000 0.744 30 G HN 0.282 nan 8.290 nan 0.000 0.501 31 K N 0.501 120.936 120.400 0.059 0.000 2.235 31 K HA 0.361 4.686 4.320 0.008 0.000 0.266 31 K C 0.391 177.045 176.600 0.091 0.000 0.980 31 K CA -0.631 55.716 56.287 0.101 0.000 0.849 31 K CB 1.586 34.230 32.500 0.241 0.000 1.098 31 K HN 0.254 nan 8.250 nan 0.000 0.445 32 K N 2.091 122.528 120.400 0.061 0.000 2.349 32 K HA 0.243 4.568 4.320 0.008 0.000 0.288 32 K C -0.416 176.251 176.600 0.112 0.000 1.058 32 K CA -0.270 56.049 56.287 0.052 0.000 0.953 32 K CB 0.796 33.306 32.500 0.017 0.000 0.997 32 K HN 0.209 nan 8.250 nan 0.000 0.477 33 V N 4.668 124.655 119.914 0.122 0.000 2.735 33 V HA 0.407 4.532 4.120 0.008 0.000 0.310 33 V C -0.502 175.658 176.094 0.110 0.000 1.061 33 V CA -0.948 61.467 62.300 0.192 0.000 0.913 33 V CB 1.903 33.866 31.823 0.234 0.000 1.005 33 V HN 0.780 nan 8.190 nan 0.000 0.428 34 M N 5.387 125.051 119.600 0.108 0.000 2.181 34 M HA 0.631 5.115 4.480 0.008 0.000 0.323 34 M C -1.528 174.790 176.300 0.030 0.000 1.004 34 M CA -0.424 54.892 55.300 0.027 0.000 0.941 34 M CB 1.232 33.799 32.600 -0.055 0.000 1.579 34 M HN 0.567 nan 8.290 nan 0.000 0.427 35 I N 5.391 125.970 120.570 0.016 0.000 2.331 35 I HA 0.331 4.505 4.170 0.008 0.000 0.292 35 I C -0.728 175.369 176.117 -0.034 0.000 0.998 35 I CA -0.878 60.430 61.300 0.014 0.000 1.267 35 I CB 1.499 39.504 38.000 0.009 0.000 1.386 35 I HN 0.379 nan 8.210 nan 0.000 0.476 36 V N 5.761 125.634 119.914 -0.067 0.000 2.313 36 V HA 0.399 4.524 4.120 0.008 0.000 0.278 36 V C 0.730 176.870 176.094 0.078 0.000 1.017 36 V CA -0.640 61.652 62.300 -0.012 0.000 0.823 36 V CB 1.060 32.857 31.823 -0.043 0.000 1.010 36 V HN 0.900 nan 8.190 nan 0.000 0.443 37 G N 2.523 111.358 108.800 0.058 0.000 2.380 37 G HA2 0.339 4.304 3.960 0.008 0.000 0.262 37 G HA3 0.339 4.304 3.960 0.008 0.000 0.262 37 G C 0.364 175.308 174.900 0.074 0.000 1.243 37 G CA -0.192 44.943 45.100 0.058 0.000 0.865 37 G HN 0.849 nan 8.290 nan 0.000 0.513 38 C N 2.672 122.019 119.300 0.078 0.000 3.115 38 C HA 0.310 4.775 4.460 0.008 0.000 0.277 38 C C 0.463 175.508 174.990 0.092 0.000 1.460 38 C CA -1.253 57.809 59.018 0.073 0.000 1.789 38 C CB -1.617 26.167 27.740 0.074 0.000 2.674 38 C HN 0.601 nan 8.230 nan 0.000 0.582 39 N N 2.045 120.796 118.700 0.085 0.000 2.456 39 N HA 0.301 5.046 4.740 0.008 0.000 0.296 39 N C -2.061 173.493 175.510 0.073 0.000 1.102 39 N CA -1.524 51.592 53.050 0.110 0.000 0.924 39 N CB 1.215 39.745 38.487 0.071 0.000 1.186 39 N HN -0.065 nan 8.380 nan 0.000 0.492 40 P HA -0.035 nan 4.420 nan 0.000 0.223 40 P C 0.034 177.353 177.300 0.032 0.000 1.151 40 P CA 1.174 64.307 63.100 0.054 0.000 0.787 40 P CB 0.558 32.301 31.700 0.073 0.000 0.788 41 K N -0.030 120.389 120.400 0.031 0.000 2.098 41 K HA 0.537 4.862 4.320 0.008 0.000 0.258 41 K C 0.234 176.840 176.600 0.011 0.000 0.973 41 K CA -0.658 55.638 56.287 0.015 0.000 0.898 41 K CB 0.787 33.293 32.500 0.011 0.000 1.057 41 K HN -0.219 nan 8.250 nan 0.000 0.447 42 A N 2.961 125.781 122.820 0.001 0.000 2.503 42 A HA 0.046 4.370 4.320 0.008 0.000 0.263 42 A C 0.164 177.742 177.584 -0.010 0.000 1.360 42 A CA 0.048 52.083 52.037 -0.003 0.000 0.969 42 A CB -0.745 18.250 19.000 -0.008 0.000 1.000 42 A HN 0.850 nan 8.150 nan 0.000 0.530 43 D N -1.033 119.361 120.400 -0.010 0.000 2.378 43 D HA -0.056 4.588 4.640 0.008 0.000 0.227 43 D C 1.151 177.433 176.300 -0.029 0.000 1.012 43 D CA 1.060 55.047 54.000 -0.022 0.000 0.905 43 D CB -0.290 40.497 40.800 -0.021 0.000 0.895 43 D HN 0.237 nan 8.370 nan 0.000 0.532 44 S N -0.834 114.854 115.700 -0.019 0.000 2.527 44 S HA -0.034 4.440 4.470 0.008 0.000 0.222 44 S C 1.624 176.202 174.600 -0.036 0.000 0.985 44 S CA 1.034 59.221 58.200 -0.021 0.000 0.921 44 S CB -0.071 63.130 63.200 0.002 0.000 0.772 44 S HN 0.642 nan 8.310 nan 0.000 0.529 45 T N -0.469 114.062 114.554 -0.038 0.000 3.058 45 T HA 0.169 4.524 4.350 0.008 0.000 0.278 45 T C 1.336 175.998 174.700 -0.063 0.000 0.974 45 T CA -0.489 61.584 62.100 -0.046 0.000 0.893 45 T CB -0.079 68.773 68.868 -0.027 0.000 1.138 45 T HN 0.429 nan 8.240 nan 0.000 0.529 46 R N 1.242 121.703 120.500 -0.065 0.000 2.280 46 R HA 0.247 4.592 4.340 0.008 0.000 0.207 46 R C 1.606 177.833 176.300 -0.122 0.000 1.043 46 R CA 0.682 56.738 56.100 -0.073 0.000 1.006 46 R CB -0.784 29.484 30.300 -0.054 0.000 0.885 46 R HN 0.365 nan 8.270 nan 0.000 0.467 47 L N 0.146 121.277 121.223 -0.153 0.000 2.341 47 L HA 0.045 4.390 4.340 0.008 0.000 0.214 47 L C 2.015 178.696 176.870 -0.315 0.000 1.115 47 L CA 0.177 54.882 54.840 -0.226 0.000 0.820 47 L CB -0.133 41.801 42.059 -0.207 0.000 0.944 47 L HN 0.166 nan 8.230 nan 0.000 0.452 48 I N -0.060 120.381 120.570 -0.216 0.000 2.480 48 I HA -0.108 4.066 4.170 0.008 0.000 0.251 48 I C 2.014 178.035 176.117 -0.161 0.000 1.124 48 I CA 1.413 62.616 61.300 -0.163 0.000 1.444 48 I CB -0.276 37.686 38.000 -0.063 0.000 1.098 48 I HN 0.239 nan 8.210 nan 0.000 0.428 49 L N -0.714 120.438 121.223 -0.119 0.000 2.607 49 L HA 0.105 4.449 4.340 0.008 0.000 0.228 49 L C 0.367 177.290 176.870 0.088 0.000 1.123 49 L CA 0.053 54.901 54.840 0.012 0.000 0.890 49 L CB -0.487 41.583 42.059 0.018 0.000 1.103 49 L HN 0.305 nan 8.230 nan 0.000 0.468 50 H N -1.706 117.354 119.070 -0.017 0.000 2.921 50 H HA -0.187 4.373 4.556 0.008 0.000 0.281 50 H C 0.785 176.101 175.328 -0.019 0.000 1.165 50 H CA 0.721 56.757 56.048 -0.022 0.000 1.151 50 H CB -1.723 28.033 29.762 -0.011 0.000 1.311 50 H HN 0.316 nan 8.280 nan 0.000 0.361 51 S N -0.362 115.361 115.700 0.039 0.000 2.586 51 S HA 0.249 4.724 4.470 0.008 0.000 0.274 51 S C 1.540 176.140 174.600 0.001 0.000 1.281 51 S CA -0.840 57.373 58.200 0.022 0.000 1.035 51 S CB 1.187 64.393 63.200 0.010 0.000 0.962 51 S HN 0.277 nan 8.310 nan 0.000 0.512 52 K N 1.919 122.320 120.400 0.002 0.000 2.001 52 K HA 0.119 4.444 4.320 0.008 0.000 0.208 52 K C 0.416 177.009 176.600 -0.012 0.000 1.048 52 K CA 1.115 57.398 56.287 -0.007 0.000 0.932 52 K CB -0.294 32.204 32.500 -0.004 0.000 0.715 52 K HN 0.731 nan 8.250 nan 0.000 0.437 53 A N 1.254 124.069 122.820 -0.009 0.000 2.485 53 A HA 0.190 4.514 4.320 0.008 0.000 0.285 53 A C -0.884 176.695 177.584 -0.009 0.000 1.045 53 A CA -0.613 51.417 52.037 -0.011 0.000 0.792 53 A CB 0.998 19.992 19.000 -0.010 0.000 1.307 53 A HN 0.188 nan 8.150 nan 0.000 0.406 54 Q N 2.081 121.875 119.800 -0.011 0.000 2.364 54 Q HA 0.079 4.424 4.340 0.008 0.000 0.267 54 Q C -0.126 175.866 176.000 -0.014 0.000 0.999 54 Q CA 0.044 55.842 55.803 -0.010 0.000 0.886 54 Q CB 0.427 29.159 28.738 -0.011 0.000 1.243 54 Q HN 0.803 nan 8.270 nan 0.000 0.415 55 N N 1.756 120.446 118.700 -0.016 0.000 2.492 55 N HA 0.030 4.774 4.740 0.008 0.000 0.260 55 N C -0.295 175.195 175.510 -0.033 0.000 1.215 55 N CA 0.329 53.365 53.050 -0.024 0.000 0.923 55 N CB 0.820 39.292 38.487 -0.025 0.000 1.092 55 N HN 0.578 nan 8.380 nan 0.000 0.448 56 T N -0.611 113.920 114.554 -0.038 0.000 2.895 56 T HA 0.322 4.677 4.350 0.008 0.000 0.283 56 T C 1.656 176.310 174.700 -0.077 0.000 1.014 56 T CA -0.811 61.261 62.100 -0.048 0.000 1.037 56 T CB 0.841 69.689 68.868 -0.033 0.000 1.006 56 T HN 0.365 nan 8.240 nan 0.000 0.468 57 I N 1.584 122.093 120.570 -0.102 0.000 2.236 57 I HA -0.228 3.946 4.170 0.008 0.000 0.249 57 I C 2.377 178.419 176.117 -0.124 0.000 1.102 57 I CA 1.414 62.618 61.300 -0.161 0.000 1.365 57 I CB -0.239 37.657 38.000 -0.173 0.000 1.051 57 I HN 0.673 nan 8.210 nan 0.000 0.420 58 M N -0.056 119.497 119.600 -0.079 0.000 2.077 58 M HA -0.194 4.290 4.480 0.008 0.000 0.261 58 M C 2.159 178.426 176.300 -0.055 0.000 1.070 58 M CA 1.839 57.103 55.300 -0.061 0.000 1.125 58 M CB -1.216 31.358 32.600 -0.043 0.000 1.339 58 M HN 0.224 nan 8.290 nan 0.000 0.409 59 E N -0.163 120.008 120.200 -0.049 0.000 2.118 59 E HA -0.161 4.194 4.350 0.008 0.000 0.195 59 E C 1.926 178.498 176.600 -0.047 0.000 0.992 59 E CA 1.274 57.650 56.400 -0.040 0.000 0.804 59 E CB -0.203 29.477 29.700 -0.034 0.000 0.741 59 E HN 0.493 nan 8.360 nan 0.000 0.458 60 M N -0.195 119.365 119.600 -0.067 0.000 2.514 60 M HA 0.125 4.610 4.480 0.008 0.000 0.258 60 M C 2.175 178.426 176.300 -0.082 0.000 1.119 60 M CA 0.434 55.690 55.300 -0.073 0.000 1.111 60 M CB 0.327 32.872 32.600 -0.091 0.000 1.390 60 M HN 0.111 nan 8.290 nan 0.000 0.475 61 A N 0.543 123.308 122.820 -0.092 0.000 1.970 61 A HA 0.126 4.451 4.320 0.008 0.000 0.216 61 A C 2.338 179.895 177.584 -0.046 0.000 1.170 61 A CA 1.476 53.466 52.037 -0.077 0.000 0.645 61 A CB -0.560 18.392 19.000 -0.079 0.000 0.816 61 A HN 0.433 nan 8.150 nan 0.000 0.447 62 A N -0.270 122.526 122.820 -0.041 0.000 1.972 62 A HA -0.112 4.213 4.320 0.008 0.000 0.219 62 A C 1.942 179.512 177.584 -0.023 0.000 1.169 62 A CA 1.686 53.706 52.037 -0.028 0.000 0.635 62 A CB -0.314 18.671 19.000 -0.026 0.000 0.810 62 A HN 0.402 nan 8.150 nan 0.000 0.446 63 E N -0.019 120.165 120.200 -0.027 0.000 2.028 63 E HA -0.059 4.296 4.350 0.008 0.000 0.191 63 E C 2.206 178.797 176.600 -0.016 0.000 0.988 63 E CA 1.415 57.802 56.400 -0.021 0.000 0.799 63 E CB -0.641 29.046 29.700 -0.023 0.000 0.755 63 E HN 0.537 nan 8.360 nan 0.000 0.447 64 A N -0.511 122.297 122.820 -0.020 0.000 2.169 64 A HA 0.285 4.610 4.320 0.008 0.000 0.212 64 A C 1.723 179.303 177.584 -0.007 0.000 1.153 64 A CA 1.583 53.612 52.037 -0.012 0.000 0.756 64 A CB -0.171 18.820 19.000 -0.016 0.000 0.813 64 A HN 0.320 nan 8.150 nan 0.000 0.471 65 G N -1.087 107.707 108.800 -0.010 0.000 4.365 65 G HA2 -0.254 3.711 3.960 0.008 0.000 0.214 65 G HA3 -0.254 3.711 3.960 0.008 0.000 0.214 65 G C 0.797 175.694 174.900 -0.006 0.000 1.450 65 G CA 0.937 46.034 45.100 -0.006 0.000 0.937 65 G HN 1.700 nan 8.290 nan 0.000 0.625 66 T N -2.014 112.540 114.554 0.000 0.000 2.883 66 T HA 0.706 5.060 4.350 0.008 0.000 0.284 66 T C 1.690 176.391 174.700 0.003 0.000 1.041 66 T CA 1.191 63.294 62.100 0.005 0.000 1.007 66 T CB 1.557 70.437 68.868 0.021 0.000 1.220 66 T HN 1.528 nan 8.240 nan 0.000 0.552 67 V N -0.896 119.028 119.914 0.018 0.000 2.453 67 V HA 0.062 4.187 4.120 0.008 0.000 0.247 67 V C 2.277 178.460 176.094 0.147 0.000 1.048 67 V CA 1.548 63.862 62.300 0.024 0.000 1.049 67 V CB -1.461 30.406 31.823 0.075 0.000 0.672 67 V HN 0.814 nan 8.190 nan 0.000 0.457 68 E N 1.058 121.348 120.200 0.151 0.000 2.265 68 E HA -0.130 4.225 4.350 0.008 0.000 0.196 68 E C 1.609 178.293 176.600 0.139 0.000 0.996 68 E CA 1.224 57.725 56.400 0.167 0.000 0.832 68 E CB -0.450 29.306 29.700 0.094 0.000 0.756 68 E HN 0.678 nan 8.360 nan 0.000 0.491 69 D N -0.037 120.416 120.400 0.089 0.000 2.338 69 D HA -0.011 4.633 4.640 0.008 0.000 0.239 69 D C -0.027 176.309 176.300 0.060 0.000 1.095 69 D CA 0.452 54.488 54.000 0.059 0.000 0.888 69 D CB 0.145 40.962 40.800 0.029 0.000 0.899 69 D HN 0.198 nan 8.370 nan 0.000 0.525 70 L N 0.489 121.776 121.223 0.108 0.000 2.346 70 L HA 0.409 4.754 4.340 0.008 0.000 0.274 70 L C 0.049 177.086 176.870 0.279 0.000 1.007 70 L CA -0.805 54.092 54.840 0.095 0.000 0.818 70 L CB 2.216 44.206 42.059 -0.116 0.000 1.284 70 L HN -0.348 nan 8.230 nan 0.000 0.424 71 E N 0.700 121.017 120.200 0.196 0.000 2.227 71 E HA 0.283 4.637 4.350 0.008 0.000 0.268 71 E C 0.197 176.928 176.600 0.219 0.000 0.907 71 E CA -0.674 55.852 56.400 0.210 0.000 0.786 71 E CB 1.996 31.756 29.700 0.099 0.000 1.191 71 E HN 0.360 nan 8.360 nan 0.000 0.411 72 L N 2.432 123.786 121.223 0.218 0.000 2.351 72 L HA -0.173 4.172 4.340 0.008 0.000 0.220 72 L C 1.143 178.072 176.870 0.097 0.000 1.127 72 L CA 1.645 56.595 54.840 0.183 0.000 0.786 72 L CB -0.243 41.867 42.059 0.084 0.000 0.914 72 L HN 0.594 nan 8.230 nan 0.000 0.443 73 E N -0.172 120.068 120.200 0.067 0.000 2.085 73 E HA -0.214 4.141 4.350 0.008 0.000 0.194 73 E C 1.524 178.142 176.600 0.031 0.000 0.994 73 E CA 1.634 58.057 56.400 0.038 0.000 0.801 73 E CB -0.228 29.489 29.700 0.029 0.000 0.743 73 E HN 0.743 nan 8.360 nan 0.000 0.453 74 D N -1.279 119.139 120.400 0.031 0.000 2.379 74 D HA 0.013 4.657 4.640 0.008 0.000 0.208 74 D C 1.393 177.692 176.300 -0.002 0.000 1.065 74 D CA -0.021 53.986 54.000 0.011 0.000 0.848 74 D CB 0.040 40.841 40.800 0.003 0.000 0.949 74 D HN 0.029 nan 8.370 nan 0.000 0.509 75 V N 0.117 120.037 119.914 0.010 0.000 2.379 75 V HA 0.081 4.206 4.120 0.008 0.000 0.243 75 V C 0.562 176.662 176.094 0.010 0.000 1.035 75 V CA 0.516 62.805 62.300 -0.018 0.000 1.035 75 V CB -0.065 31.748 31.823 -0.016 0.000 0.673 75 V HN 0.192 nan 8.190 nan 0.000 0.457 76 L N 1.700 122.947 121.223 0.041 0.000 2.276 76 L HA 0.490 4.835 4.340 0.008 0.000 0.286 76 L C -0.152 176.727 176.870 0.015 0.000 1.024 76 L CA 0.071 54.925 54.840 0.024 0.000 0.826 76 L CB 0.497 42.573 42.059 0.029 0.000 1.211 76 L HN -0.031 nan 8.230 nan 0.000 0.422 77 K N 3.531 123.936 120.400 0.009 0.000 2.288 77 K HA 0.932 5.256 4.320 0.008 0.000 0.234 77 K C -0.971 175.635 176.600 0.011 0.000 1.037 77 K CA -0.710 55.584 56.287 0.012 0.000 0.914 77 K CB 1.816 34.325 32.500 0.015 0.000 1.197 77 K HN 0.620 nan 8.250 nan 0.000 0.471 78 A N -0.383 122.449 122.820 0.019 0.000 2.515 78 A HA 0.763 5.087 4.320 0.008 0.000 0.298 78 A C -0.331 177.279 177.584 0.044 0.000 1.059 78 A CA -0.114 51.937 52.037 0.022 0.000 0.698 78 A CB 1.917 20.925 19.000 0.012 0.000 1.289 78 A HN 0.657 nan 8.150 nan 0.000 0.404 79 G N -0.767 108.068 108.800 0.060 0.000 3.195 79 G HA2 0.462 4.427 3.960 0.008 0.000 0.217 79 G HA3 0.462 4.427 3.960 0.008 0.000 0.217 79 G C -0.643 174.337 174.900 0.133 0.000 1.166 79 G CA -0.597 44.573 45.100 0.116 0.000 0.812 79 G HN 1.210 nan 8.290 nan 0.000 0.617 80 Y N 1.680 122.017 120.300 0.062 0.000 2.805 80 Y HA 0.190 4.745 4.550 0.008 0.000 0.390 80 Y C 1.441 177.348 175.900 0.012 0.000 1.359 80 Y CA 1.790 59.918 58.100 0.047 0.000 1.748 80 Y CB -0.386 38.092 38.460 0.030 0.000 1.211 80 Y HN 1.475 nan 8.280 nan 0.000 0.500 81 G N 3.353 111.932 108.800 -0.369 0.000 2.132 81 G HA2 -0.124 3.841 3.960 0.008 0.000 0.234 81 G HA3 -0.124 3.841 3.960 0.008 0.000 0.234 81 G C 0.679 175.501 174.900 -0.129 0.000 0.989 81 G CA 0.272 45.174 45.100 -0.330 0.000 0.676 81 G HN 2.042 nan 8.290 nan 0.000 0.522 82 G N -1.762 106.998 108.800 -0.068 0.000 2.338 82 G HA2 0.030 3.995 3.960 0.008 0.000 0.296 82 G HA3 0.030 3.995 3.960 0.008 0.000 0.296 82 G C 0.308 175.200 174.900 -0.013 0.000 1.040 82 G CA 0.461 45.544 45.100 -0.028 0.000 1.004 82 G HN 1.617 nan 8.290 nan 0.000 0.509 83 V N 0.661 120.573 119.914 -0.003 0.000 2.385 83 V HA 0.251 4.375 4.120 0.008 0.000 0.269 83 V C 0.976 177.077 176.094 0.012 0.000 1.043 83 V CA -0.330 61.978 62.300 0.013 0.000 0.906 83 V CB 1.130 32.967 31.823 0.023 0.000 0.995 83 V HN 0.452 nan 8.190 nan 0.000 0.467 84 K N 3.555 123.958 120.400 0.006 0.000 2.295 84 K HA 0.437 4.762 4.320 0.008 0.000 0.270 84 K C -0.645 175.950 176.600 -0.008 0.000 1.011 84 K CA -0.181 56.103 56.287 -0.006 0.000 0.953 84 K CB 0.617 33.103 32.500 -0.023 0.000 0.956 84 K HN 0.647 nan 8.250 nan 0.000 0.477 85 C N 2.942 122.236 119.300 -0.009 0.000 2.571 85 C HA 0.344 4.808 4.460 0.008 0.000 0.343 85 C C -0.614 174.371 174.990 -0.009 0.000 1.082 85 C CA -0.984 58.029 59.018 -0.009 0.000 1.339 85 C CB 0.352 28.089 27.740 -0.005 0.000 1.893 85 C HN 0.492 nan 8.230 nan 0.000 0.445 86 V N 2.119 122.026 119.914 -0.011 0.000 2.667 86 V HA 0.679 4.804 4.120 0.008 0.000 0.308 86 V C -0.490 175.605 176.094 0.002 0.000 1.048 86 V CA -0.538 61.760 62.300 -0.004 0.000 0.928 86 V CB 2.186 34.012 31.823 0.006 0.000 1.004 86 V HN 0.743 nan 8.190 nan 0.000 0.444 87 E N 0.955 121.152 120.200 -0.004 0.000 2.216 87 E HA 0.453 4.808 4.350 0.008 0.000 0.260 87 E C 0.473 177.069 176.600 -0.006 0.000 0.880 87 E CA -0.126 56.274 56.400 0.000 0.000 0.765 87 E CB 2.017 31.712 29.700 -0.008 0.000 1.174 87 E HN 0.588 nan 8.360 nan 0.000 0.417 88 S N 2.644 118.351 115.700 0.012 0.000 2.368 88 S HA 0.160 4.635 4.470 0.008 0.000 0.225 88 S C 0.753 175.341 174.600 -0.019 0.000 1.030 88 S CA 0.978 59.180 58.200 0.003 0.000 0.999 88 S CB -0.526 62.686 63.200 0.019 0.000 0.844 88 S HN 0.941 nan 8.310 nan 0.000 0.459 89 G N -0.220 108.573 108.800 -0.012 0.000 2.690 89 G HA2 0.191 4.155 3.960 0.008 0.000 0.686 89 G HA3 0.191 4.155 3.960 0.008 0.000 0.686 89 G C -0.139 174.750 174.900 -0.019 0.000 1.277 89 G CA -0.770 44.319 45.100 -0.017 0.000 0.799 89 G HN 0.674 nan 8.290 nan 0.000 0.613 90 G N 1.113 109.906 108.800 -0.011 0.000 2.476 90 G HA2 0.805 4.769 3.960 0.008 0.000 0.286 90 G HA3 0.805 4.769 3.960 0.008 0.000 0.286 90 G C -1.447 173.441 174.900 -0.020 0.000 1.177 90 G CA -0.381 44.715 45.100 -0.008 0.000 0.870 90 G HN 0.758 nan 8.290 nan 0.000 0.528 91 P HA 0.084 nan 4.420 nan 0.000 0.272 91 P C -0.098 177.196 177.300 -0.010 0.000 1.223 91 P CA -0.288 62.797 63.100 -0.025 0.000 0.784 91 P CB 1.050 32.732 31.700 -0.030 0.000 0.923 92 E N 3.620 123.814 120.200 -0.011 0.000 2.498 92 E HA 0.027 4.382 4.350 0.008 0.000 0.252 92 E C -1.669 174.932 176.600 0.002 0.000 1.025 92 E CA -1.562 54.835 56.400 -0.005 0.000 0.938 92 E CB 0.023 29.719 29.700 -0.006 0.000 0.947 92 E HN 0.282 nan 8.360 nan 0.000 0.478 93 P HA -0.042 nan 4.420 nan 0.000 0.262 93 P C 0.578 177.886 177.300 0.012 0.000 1.182 93 P CA 0.895 64.003 63.100 0.013 0.000 0.761 93 P CB 0.610 32.318 31.700 0.014 0.000 0.795 94 G N 1.467 110.277 108.800 0.017 0.000 2.189 94 G HA2 -0.282 3.683 3.960 0.008 0.000 0.267 94 G HA3 -0.282 3.683 3.960 0.008 0.000 0.267 94 G C 0.436 175.343 174.900 0.013 0.000 0.975 94 G CA 0.195 45.305 45.100 0.017 0.000 0.644 94 G HN 0.548 nan 8.290 nan 0.000 0.537 95 V N -0.709 119.210 119.914 0.009 0.000 3.177 95 V HA 0.591 4.716 4.120 0.008 0.000 0.219 95 V C 1.777 177.872 176.094 0.002 0.000 1.344 95 V CA 1.752 64.055 62.300 0.006 0.000 1.324 95 V CB 0.208 32.033 31.823 0.003 0.000 1.165 95 V HN 0.955 nan 8.190 nan 0.000 0.510 96 G N -0.558 108.240 108.800 -0.003 0.000 2.537 96 G HA2 0.349 4.313 3.960 0.008 0.000 0.273 96 G HA3 0.349 4.313 3.960 0.008 0.000 0.273 96 G C -0.394 174.495 174.900 -0.018 0.000 1.189 96 G CA 0.264 45.357 45.100 -0.012 0.000 0.881 96 G HN 0.438 nan 8.290 nan 0.000 0.535 97 C N 0.609 119.891 119.300 -0.031 0.000 2.466 97 C HA 0.567 5.032 4.460 0.008 0.000 0.379 97 C C 1.953 176.881 174.990 -0.103 0.000 1.251 97 C CA 0.172 59.159 59.018 -0.052 0.000 2.263 97 C CB 0.496 28.206 27.740 -0.051 0.000 2.511 97 C HN 0.911 nan 8.230 nan 0.000 0.573 98 A N 3.889 126.600 122.820 -0.182 0.000 1.969 98 A HA 0.110 4.435 4.320 0.008 0.000 0.218 98 A C 2.144 179.534 177.584 -0.324 0.000 1.169 98 A CA 1.875 53.727 52.037 -0.308 0.000 0.635 98 A CB -1.078 17.532 19.000 -0.649 0.000 0.810 98 A HN 1.291 nan 8.150 nan 0.000 0.445 99 G N -0.538 108.081 108.800 -0.301 0.000 2.442 99 G HA2 -0.269 3.696 3.960 0.008 0.000 0.219 99 G HA3 -0.269 3.696 3.960 0.008 0.000 0.219 99 G C 1.705 176.525 174.900 -0.133 0.000 1.141 99 G CA 0.971 45.939 45.100 -0.220 0.000 0.763 99 G HN 0.530 nan 8.290 nan 0.000 0.554 100 R N 0.301 120.741 120.500 -0.100 0.000 2.237 100 R HA 0.008 4.352 4.340 0.008 0.000 0.219 100 R C 2.654 178.923 176.300 -0.052 0.000 1.080 100 R CA 0.911 56.975 56.100 -0.061 0.000 0.995 100 R CB -0.331 29.943 30.300 -0.044 0.000 0.875 100 R HN 0.357 nan 8.270 nan 0.000 0.462 101 G N -0.532 108.225 108.800 -0.071 0.000 2.403 101 G HA2 -0.149 3.815 3.960 0.008 0.000 0.216 101 G HA3 -0.149 3.815 3.960 0.008 0.000 0.216 101 G C 1.253 176.134 174.900 -0.033 0.000 1.154 101 G CA 0.416 45.485 45.100 -0.053 0.000 0.784 101 G HN 0.179 nan 8.290 nan 0.000 0.538 102 V N 1.885 121.768 119.914 -0.052 0.000 2.591 102 V HA -0.087 4.037 4.120 0.008 0.000 0.249 102 V C 2.735 178.834 176.094 0.010 0.000 1.053 102 V CA 1.498 63.789 62.300 -0.016 0.000 1.068 102 V CB -0.351 31.433 31.823 -0.065 0.000 0.689 102 V HN 0.533 nan 8.190 nan 0.000 0.462 103 I N -1.255 119.307 120.570 -0.012 0.000 2.286 103 I HA -0.142 4.033 4.170 0.008 0.000 0.245 103 I C 2.426 178.573 176.117 0.051 0.000 1.104 103 I CA 1.590 62.896 61.300 0.011 0.000 1.397 103 I CB -1.445 36.551 38.000 -0.007 0.000 1.072 103 I HN 0.120 nan 8.210 nan 0.000 0.417 104 T N 1.269 115.845 114.554 0.038 0.000 2.721 104 T HA -0.204 4.151 4.350 0.008 0.000 0.268 104 T C 2.038 176.804 174.700 0.110 0.000 1.038 104 T CA 1.945 64.080 62.100 0.059 0.000 1.145 104 T CB -0.302 68.575 68.868 0.015 0.000 0.858 104 T HN 0.593 nan 8.240 nan 0.000 0.459 105 A N 0.422 123.301 122.820 0.097 0.000 1.930 105 A HA 0.133 4.457 4.320 0.008 0.000 0.215 105 A C 2.210 179.934 177.584 0.233 0.000 1.176 105 A CA 0.821 52.944 52.037 0.143 0.000 0.632 105 A CB -0.437 18.625 19.000 0.103 0.000 0.819 105 A HN 0.535 nan 8.150 nan 0.000 0.445 106 I N -0.213 120.496 120.570 0.230 0.000 2.406 106 I HA -0.199 3.976 4.170 0.008 0.000 0.249 106 I C 2.233 178.524 176.117 0.290 0.000 1.122 106 I CA 0.995 62.492 61.300 0.329 0.000 1.431 106 I CB -0.473 37.687 38.000 0.266 0.000 1.087 106 I HN 0.399 nan 8.210 nan 0.000 0.424 107 N N 0.720 119.535 118.700 0.192 0.000 2.084 107 N HA -0.229 4.516 4.740 0.008 0.000 0.190 107 N C 1.948 177.555 175.510 0.160 0.000 1.030 107 N CA 1.249 54.388 53.050 0.147 0.000 0.849 107 N CB -0.149 38.404 38.487 0.109 0.000 1.012 107 N HN 0.211 nan 8.380 nan 0.000 0.423 108 F N 1.708 121.696 119.950 0.064 0.000 2.216 108 F HA -0.035 4.497 4.527 0.008 0.000 0.300 108 F C 1.766 177.592 175.800 0.044 0.000 1.085 108 F CA 0.960 58.985 58.000 0.043 0.000 1.326 108 F CB 0.057 39.072 39.000 0.026 0.000 1.027 108 F HN -0.022 nan 8.300 nan 0.000 0.497 109 L N -0.561 120.745 121.223 0.138 0.000 2.375 109 L HA -0.031 4.314 4.340 0.008 0.000 0.215 109 L C 2.098 178.994 176.870 0.043 0.000 1.108 109 L CA 0.587 55.419 54.840 -0.015 0.000 0.830 109 L CB -0.504 41.484 42.059 -0.118 0.000 0.959 109 L HN 0.129 nan 8.230 nan 0.000 0.457 110 E N 0.497 120.822 120.200 0.209 0.000 2.028 110 E HA -0.186 4.168 4.350 0.008 0.000 0.190 110 E C 1.925 178.550 176.600 0.041 0.000 0.984 110 E CA 1.037 57.569 56.400 0.221 0.000 0.800 110 E CB 0.057 29.848 29.700 0.152 0.000 0.758 110 E HN 0.482 nan 8.360 nan 0.000 0.448 111 E N 1.177 121.354 120.200 -0.040 0.000 2.038 111 E HA -0.179 4.176 4.350 0.008 0.000 0.195 111 E C 1.380 177.874 176.600 -0.176 0.000 1.000 111 E CA 1.017 57.353 56.400 -0.107 0.000 0.803 111 E CB -0.011 29.602 29.700 -0.145 0.000 0.750 111 E HN 0.191 nan 8.360 nan 0.000 0.448 112 E N 0.143 120.151 120.200 -0.319 0.000 2.365 112 E HA 0.078 4.433 4.350 0.008 0.000 0.188 112 E C -0.034 176.470 176.600 -0.161 0.000 1.102 112 E CA 0.020 56.251 56.400 -0.281 0.000 0.927 112 E CB 0.107 29.532 29.700 -0.460 0.000 1.073 112 E HN 0.343 nan 8.360 nan 0.000 0.467 113 G N 1.446 110.187 108.800 -0.099 0.000 2.372 113 G HA2 -0.295 3.669 3.960 0.008 0.000 0.290 113 G HA3 -0.295 3.669 3.960 0.008 0.000 0.290 113 G C 0.635 175.505 174.900 -0.049 0.000 0.965 113 G CA 0.398 45.477 45.100 -0.035 0.000 1.263 113 G HN 0.409 nan 8.290 nan 0.000 0.498 114 A N -0.360 122.402 122.820 -0.097 0.000 2.197 114 A HA 0.476 4.801 4.320 0.008 0.000 0.210 114 A C 1.657 179.150 177.584 -0.152 0.000 1.180 114 A CA 1.258 53.205 52.037 -0.151 0.000 0.846 114 A CB 0.132 18.992 19.000 -0.233 0.000 0.884 114 A HN 0.637 nan 8.150 nan 0.000 0.487 115 Y N 1.068 121.359 120.300 -0.014 0.000 2.153 115 Y HA -0.167 4.387 4.550 0.007 0.000 0.289 115 Y C 2.624 178.514 175.900 -0.017 0.000 1.127 115 Y CA 1.556 59.650 58.100 -0.010 0.000 1.131 115 Y CB 0.047 38.508 38.460 0.001 0.000 0.995 115 Y HN 0.554 nan 8.280 nan 0.000 0.505 116 E N 0.417 120.707 120.200 0.150 0.000 2.347 116 E HA -0.116 4.238 4.350 0.008 0.000 0.196 116 E C 0.547 177.165 176.600 0.030 0.000 1.008 116 E CA 0.421 56.861 56.400 0.068 0.000 0.852 116 E CB -0.370 29.358 29.700 0.046 0.000 0.783 116 E HN 0.392 nan 8.360 nan 0.000 0.505 117 D N 1.906 122.317 120.400 0.019 0.000 2.335 117 D HA -0.123 4.522 4.640 0.008 0.000 0.236 117 D C -0.426 175.872 176.300 -0.004 0.000 1.297 117 D CA 0.061 54.059 54.000 -0.002 0.000 0.906 117 D CB 0.643 41.432 40.800 -0.018 0.000 1.164 117 D HN -0.085 nan 8.370 nan 0.000 0.469 118 D N 1.020 121.414 120.400 -0.011 0.000 2.363 118 D HA 0.245 4.890 4.640 0.008 0.000 0.263 118 D C -0.746 175.545 176.300 -0.014 0.000 1.258 118 D CA 0.460 54.451 54.000 -0.014 0.000 0.907 118 D CB -0.186 40.605 40.800 -0.016 0.000 1.107 118 D HN 0.236 nan 8.370 nan 0.000 0.495 119 L N 3.402 124.615 121.223 -0.017 0.000 2.506 119 L HA 0.291 4.636 4.340 0.008 0.000 0.257 119 L C 0.219 177.055 176.870 -0.056 0.000 0.964 119 L CA -0.661 54.171 54.840 -0.014 0.000 0.836 119 L CB 2.328 44.392 42.059 0.008 0.000 1.384 119 L HN 0.342 nan 8.230 nan 0.000 0.410 120 D N 1.509 121.863 120.400 -0.077 0.000 2.463 120 D HA 0.218 4.863 4.640 0.008 0.000 0.237 120 D C -0.579 175.414 176.300 -0.511 0.000 1.013 120 D CA 0.973 54.812 54.000 -0.268 0.000 0.910 120 D CB 1.111 41.776 40.800 -0.225 0.000 1.080 120 D HN 0.116 nan 8.370 nan 0.000 0.498 121 F N 0.673 120.648 119.950 0.042 0.000 2.591 121 F HA 0.351 4.883 4.527 0.008 0.000 0.309 121 F C -0.458 175.331 175.800 -0.019 0.000 1.098 121 F CA -1.024 56.984 58.000 0.013 0.000 0.937 121 F CB 2.527 41.627 39.000 0.168 0.000 1.250 121 F HN -0.414 nan 8.300 nan 0.000 0.447 122 V N 3.034 122.992 119.914 0.073 0.000 2.555 122 V HA 0.484 4.609 4.120 0.008 0.000 0.302 122 V C -1.162 174.707 176.094 -0.376 0.000 1.038 122 V CA -0.889 61.360 62.300 -0.085 0.000 0.887 122 V CB 2.078 33.865 31.823 -0.060 0.000 0.991 122 V HN 0.518 nan 8.190 nan 0.000 0.434 123 F N 3.472 123.325 119.950 -0.162 0.000 2.612 123 F HA 0.555 5.086 4.527 0.007 0.000 0.332 123 F C -0.666 175.039 175.800 -0.158 0.000 1.167 123 F CA -0.601 57.346 58.000 -0.088 0.000 0.970 123 F CB 1.535 40.505 39.000 -0.048 0.000 1.234 123 F HN 0.368 nan 8.300 nan 0.000 0.453 124 Y N 1.570 121.999 120.300 0.216 0.000 2.341 124 Y HA 0.276 4.831 4.550 0.008 0.000 0.340 124 Y C 0.122 176.077 175.900 0.090 0.000 0.997 124 Y CA -0.902 57.275 58.100 0.129 0.000 1.149 124 Y CB 0.791 39.304 38.460 0.090 0.000 1.171 124 Y HN 0.406 nan 8.280 nan 0.000 0.494 125 D N 3.560 124.067 120.400 0.179 0.000 2.393 125 D HA 0.363 5.007 4.640 0.008 0.000 0.232 125 D C -1.162 175.133 176.300 -0.009 0.000 1.192 125 D CA 0.111 54.154 54.000 0.071 0.000 0.882 125 D CB 0.473 41.301 40.800 0.046 0.000 1.038 125 D HN 0.225 nan 8.370 nan 0.000 0.499 126 V N 4.136 123.942 119.914 -0.180 0.000 2.604 126 V HA 0.340 4.464 4.120 0.008 0.000 0.305 126 V C 0.100 176.023 176.094 -0.285 0.000 1.043 126 V CA -1.113 60.985 62.300 -0.336 0.000 0.888 126 V CB 1.790 33.020 31.823 -0.987 0.000 0.995 126 V HN 0.397 nan 8.190 nan 0.000 0.429 127 L N 3.073 124.223 121.223 -0.122 0.000 2.439 127 L HA 0.568 4.913 4.340 0.008 0.000 0.269 127 L C 1.193 177.921 176.870 -0.237 0.000 1.179 127 L CA 1.092 55.812 54.840 -0.200 0.000 0.828 127 L CB 1.361 43.225 42.059 -0.325 0.000 1.106 127 L HN 0.792 nan 8.230 nan 0.000 0.467 128 G N 1.164 109.875 108.800 -0.148 0.000 3.228 128 G HA2 0.004 3.968 3.960 0.008 0.000 0.245 128 G HA3 0.004 3.968 3.960 0.008 0.000 0.245 128 G C 0.753 175.578 174.900 -0.123 0.000 1.051 128 G CA -0.064 45.004 45.100 -0.053 0.000 0.809 128 G HN 0.693 nan 8.290 nan 0.000 0.531 129 D N 0.124 120.405 120.400 -0.199 0.000 2.218 129 D HA -0.054 4.590 4.640 0.008 0.000 0.204 129 D C 0.644 176.873 176.300 -0.118 0.000 0.976 129 D CA 0.938 54.859 54.000 -0.130 0.000 0.853 129 D CB 0.839 41.560 40.800 -0.132 0.000 0.939 129 D HN 0.200 nan 8.370 nan 0.000 0.481 130 V N 0.755 120.533 119.914 -0.227 0.000 2.569 130 V HA 0.203 4.327 4.120 0.008 0.000 0.301 130 V C -0.911 175.143 176.094 -0.068 0.000 1.044 130 V CA -0.666 61.572 62.300 -0.103 0.000 0.874 130 V CB 2.235 34.028 31.823 -0.050 0.000 1.002 130 V HN -0.250 nan 8.190 nan 0.000 0.424 131 V N 7.408 127.324 119.914 0.004 0.000 2.218 131 V HA 0.307 4.432 4.120 0.008 0.000 0.261 131 V C 0.558 176.708 176.094 0.094 0.000 1.142 131 V CA -0.240 62.093 62.300 0.054 0.000 0.965 131 V CB -0.257 31.555 31.823 -0.017 0.000 1.190 131 V HN 1.016 nan 8.190 nan 0.000 0.478 132 C N 1.152 120.560 119.300 0.181 0.000 2.451 132 C HA 0.858 5.323 4.460 0.008 0.000 0.391 132 C C 1.983 177.084 174.990 0.186 0.000 1.286 132 C CA 0.091 59.210 59.018 0.168 0.000 1.935 132 C CB 1.183 29.037 27.740 0.190 0.000 2.188 132 C HN 0.675 nan 8.230 nan 0.000 0.523 133 G N 0.129 109.013 108.800 0.140 0.000 2.509 133 G HA2 0.211 4.175 3.960 0.008 0.000 0.218 133 G HA3 0.211 4.175 3.960 0.008 0.000 0.218 133 G C 1.316 176.266 174.900 0.084 0.000 1.124 133 G CA 1.016 46.194 45.100 0.131 0.000 0.776 133 G HN 1.268 nan 8.290 nan 0.000 0.547 134 G N 0.827 109.670 108.800 0.071 0.000 2.453 134 G HA2 -0.163 3.802 3.960 0.008 0.000 0.215 134 G HA3 -0.163 3.802 3.960 0.008 0.000 0.215 134 G C 1.453 176.267 174.900 -0.143 0.000 1.201 134 G CA 0.621 45.680 45.100 -0.068 0.000 0.784 134 G HN 0.359 nan 8.290 nan 0.000 0.545 135 F N 1.501 121.492 119.950 0.068 0.000 2.558 135 F HA 0.266 4.796 4.527 0.005 0.000 0.298 135 F C 2.713 178.621 175.800 0.180 0.000 1.119 135 F CA 0.539 58.598 58.000 0.098 0.000 1.451 135 F CB 0.228 39.298 39.000 0.117 0.000 1.091 135 F HN 0.217 nan 8.300 nan 0.000 0.563 136 A N -0.556 122.433 122.820 0.281 0.000 2.276 136 A HA 0.010 4.335 4.320 0.008 0.000 0.212 136 A C 1.927 179.531 177.584 0.033 0.000 1.230 136 A CA 0.153 52.307 52.037 0.194 0.000 0.844 136 A CB -0.679 18.436 19.000 0.191 0.000 0.860 136 A HN 0.281 nan 8.150 nan 0.000 0.486 137 M N 1.191 120.786 119.600 -0.007 0.000 2.110 137 M HA -0.104 4.381 4.480 0.008 0.000 0.257 137 M C -1.070 175.135 176.300 -0.160 0.000 1.071 137 M CA 2.103 57.343 55.300 -0.100 0.000 1.096 137 M CB -1.133 31.404 32.600 -0.104 0.000 1.300 137 M HN 0.159 nan 8.290 nan 0.000 0.411 138 P HA -0.116 nan 4.420 nan 0.000 0.223 138 P C 1.220 178.393 177.300 -0.212 0.000 1.144 138 P CA 1.020 63.938 63.100 -0.304 0.000 0.783 138 P CB -0.244 31.138 31.700 -0.530 0.000 0.771 139 I N -0.915 119.557 120.570 -0.164 0.000 2.385 139 I HA -0.026 4.149 4.170 0.008 0.000 0.244 139 I C 2.484 178.348 176.117 -0.421 0.000 1.089 139 I CA 1.152 62.326 61.300 -0.210 0.000 1.410 139 I CB -1.385 36.531 38.000 -0.139 0.000 1.117 139 I HN -0.051 nan 8.210 nan 0.000 0.429 140 R N 1.086 121.194 120.500 -0.653 0.000 2.120 140 R HA -0.126 4.218 4.340 0.008 0.000 0.234 140 R C 0.921 176.951 176.300 -0.450 0.000 1.123 140 R CA 1.188 56.722 56.100 -0.943 0.000 0.975 140 R CB 0.173 29.965 30.300 -0.846 0.000 0.866 140 R HN 0.195 nan 8.270 nan 0.000 0.446 141 E N 0.802 120.826 120.200 -0.295 0.000 2.370 141 E HA 0.006 4.361 4.350 0.008 0.000 0.194 141 E C -0.462 176.039 176.600 -0.165 0.000 1.057 141 E CA -0.218 56.066 56.400 -0.193 0.000 1.011 141 E CB -0.228 29.381 29.700 -0.150 0.000 1.132 141 E HN 0.293 nan 8.360 nan 0.000 0.450 142 N N 1.776 120.370 118.700 -0.177 0.000 2.701 142 N HA -0.220 4.525 4.740 0.008 0.000 0.252 142 N C 0.644 176.085 175.510 -0.115 0.000 1.002 142 N CA 0.391 53.364 53.050 -0.129 0.000 0.758 142 N CB -0.155 38.274 38.487 -0.096 0.000 0.937 142 N HN 0.105 nan 8.380 nan 0.000 0.538 143 K N -0.690 119.625 120.400 -0.142 0.000 2.356 143 K HA 0.172 4.496 4.320 0.008 0.000 0.195 143 K C 0.417 177.012 176.600 -0.007 0.000 1.037 143 K CA 0.508 56.726 56.287 -0.115 0.000 1.014 143 K CB 0.600 32.990 32.500 -0.183 0.000 0.815 143 K HN 0.380 nan 8.250 nan 0.000 0.507 144 A N 1.653 124.448 122.820 -0.041 0.000 2.357 144 A HA 0.311 4.636 4.320 0.008 0.000 0.295 144 A C 0.394 177.990 177.584 0.021 0.000 1.121 144 A CA -0.598 51.481 52.037 0.070 0.000 0.742 144 A CB 1.011 20.068 19.000 0.094 0.000 1.181 144 A HN -0.027 nan 8.150 nan 0.000 0.454 145 Q N 1.241 121.061 119.800 0.033 0.000 2.391 145 Q HA 0.120 4.464 4.340 0.008 0.000 0.211 145 Q C -0.384 175.613 176.000 -0.004 0.000 0.908 145 Q CA 0.782 56.589 55.803 0.006 0.000 0.920 145 Q CB 0.539 29.283 28.738 0.010 0.000 1.056 145 Q HN 0.824 nan 8.270 nan 0.000 0.523 146 E N 1.050 121.265 120.200 0.026 0.000 2.102 146 E HA 0.448 4.803 4.350 0.008 0.000 0.263 146 E C -1.100 175.451 176.600 -0.081 0.000 0.894 146 E CA -0.403 55.977 56.400 -0.034 0.000 0.746 146 E CB 1.298 31.086 29.700 0.146 0.000 1.129 146 E HN 0.017 nan 8.360 nan 0.000 0.416 147 I N 3.372 123.784 120.570 -0.264 0.000 2.362 147 I HA 0.229 4.403 4.170 0.008 0.000 0.289 147 I C -1.065 174.812 176.117 -0.400 0.000 0.994 147 I CA -0.412 60.795 61.300 -0.154 0.000 1.158 147 I CB 0.567 38.495 38.000 -0.120 0.000 1.315 147 I HN 0.398 nan 8.210 nan 0.000 0.451 148 Y N 6.386 126.780 120.300 0.156 0.000 2.328 148 Y HA 0.586 5.140 4.550 0.007 0.000 0.336 148 Y C -0.047 175.938 175.900 0.141 0.000 0.960 148 Y CA -0.739 57.440 58.100 0.131 0.000 1.134 148 Y CB 1.212 39.758 38.460 0.143 0.000 1.166 148 Y HN 0.327 nan 8.280 nan 0.000 0.464 149 I N 4.385 125.069 120.570 0.190 0.000 2.331 149 I HA 0.318 4.493 4.170 0.008 0.000 0.292 149 I C -0.544 175.648 176.117 0.126 0.000 0.998 149 I CA -0.920 60.469 61.300 0.149 0.000 1.267 149 I CB 0.997 39.040 38.000 0.072 0.000 1.386 149 I HN 0.265 nan 8.210 nan 0.000 0.476 150 V N 6.019 125.999 119.914 0.110 0.000 2.509 150 V HA 0.428 4.552 4.120 0.008 0.000 0.284 150 V C 0.232 176.346 176.094 0.034 0.000 1.047 150 V CA -0.294 62.043 62.300 0.061 0.000 0.952 150 V CB 0.974 32.824 31.823 0.045 0.000 0.988 150 V HN 1.054 nan 8.190 nan 0.000 0.469 151 C N 2.053 121.357 119.300 0.007 0.000 3.292 151 C HA 1.004 5.469 4.460 0.008 0.000 0.369 151 C C -0.171 174.799 174.990 -0.033 0.000 1.664 151 C CA -0.324 58.692 59.018 -0.004 0.000 1.204 151 C CB 1.332 29.075 27.740 0.006 0.000 1.978 151 C HN 1.013 nan 8.230 nan 0.000 0.435 152 S N -1.029 114.656 115.700 -0.025 0.000 2.656 152 S HA 0.723 5.198 4.470 0.008 0.000 0.273 152 S C -0.400 174.190 174.600 -0.017 0.000 1.168 152 S CA 0.194 58.373 58.200 -0.036 0.000 0.817 152 S CB 0.853 64.031 63.200 -0.037 0.000 1.146 152 S HN 2.315 nan 8.310 nan 0.000 0.475 153 G N 0.548 109.342 108.800 -0.011 0.000 2.865 153 G HA2 0.497 4.462 3.960 0.008 0.000 0.292 153 G HA3 0.497 4.462 3.960 0.008 0.000 0.292 153 G C -0.286 174.619 174.900 0.009 0.000 0.800 153 G CA -0.046 45.051 45.100 -0.006 0.000 1.838 153 G HN 0.707 nan 8.290 nan 0.000 0.535 154 E N 2.613 122.819 120.200 0.010 0.000 2.400 154 E HA 0.075 4.429 4.350 0.008 0.000 0.285 154 E C 0.635 177.251 176.600 0.025 0.000 1.005 154 E CA -0.771 55.639 56.400 0.017 0.000 0.816 154 E CB 1.282 30.989 29.700 0.012 0.000 1.220 154 E HN 0.128 nan 8.360 nan 0.000 0.426 155 M N 3.810 123.424 119.600 0.024 0.000 2.255 155 M HA -0.168 4.316 4.480 0.008 0.000 0.260 155 M C 1.576 177.913 176.300 0.062 0.000 1.069 155 M CA 2.253 57.571 55.300 0.030 0.000 1.089 155 M CB -0.544 32.054 32.600 -0.003 0.000 1.269 155 M HN 0.713 nan 8.290 nan 0.000 0.434 156 M N -0.203 119.425 119.600 0.047 0.000 2.202 156 M HA -0.137 4.347 4.480 0.008 0.000 0.262 156 M C 2.260 178.633 176.300 0.123 0.000 1.063 156 M CA 1.871 57.228 55.300 0.096 0.000 1.097 156 M CB -2.063 30.567 32.600 0.050 0.000 1.382 156 M HN 0.532 nan 8.290 nan 0.000 0.413 157 A N -0.124 122.737 122.820 0.069 0.000 1.898 157 A HA -0.130 4.195 4.320 0.008 0.000 0.216 157 A C 2.238 179.854 177.584 0.054 0.000 1.181 157 A CA 1.480 53.547 52.037 0.050 0.000 0.620 157 A CB -0.497 18.517 19.000 0.023 0.000 0.819 157 A HN 0.470 nan 8.150 nan 0.000 0.442 158 M N -2.367 117.271 119.600 0.064 0.000 2.175 158 M HA -0.087 4.398 4.480 0.008 0.000 0.264 158 M C 2.209 178.566 176.300 0.095 0.000 1.063 158 M CA 1.772 57.108 55.300 0.060 0.000 1.119 158 M CB -0.461 32.172 32.600 0.055 0.000 1.377 158 M HN 0.620 nan 8.290 nan 0.000 0.415 159 Y N 0.940 121.238 120.300 -0.004 0.000 2.145 159 Y HA -0.281 4.273 4.550 0.006 0.000 0.286 159 Y C 2.425 178.323 175.900 -0.004 0.000 1.145 159 Y CA 1.645 59.743 58.100 -0.003 0.000 1.148 159 Y CB -0.178 38.280 38.460 -0.003 0.000 0.981 159 Y HN 0.185 nan 8.280 nan 0.000 0.507 160 A N 0.767 123.586 122.820 -0.003 0.000 1.892 160 A HA -0.260 4.065 4.320 0.008 0.000 0.218 160 A C 2.393 179.912 177.584 -0.108 0.000 1.188 160 A CA 2.236 54.220 52.037 -0.089 0.000 0.631 160 A CB -1.640 17.365 19.000 0.009 0.000 0.822 160 A HN 0.656 nan 8.150 nan 0.000 0.447 161 A N -0.157 122.634 122.820 -0.048 0.000 1.940 161 A HA -0.244 4.080 4.320 0.008 0.000 0.219 161 A C 2.071 179.608 177.584 -0.078 0.000 1.176 161 A CA 1.841 53.854 52.037 -0.040 0.000 0.631 161 A CB -0.786 18.209 19.000 -0.008 0.000 0.814 161 A HN 0.726 nan 8.150 nan 0.000 0.446 162 N N -0.422 118.217 118.700 -0.102 0.000 2.216 162 N HA -0.121 4.624 4.740 0.008 0.000 0.183 162 N C 1.544 176.954 175.510 -0.167 0.000 1.017 162 N CA 1.183 54.166 53.050 -0.112 0.000 0.861 162 N CB -0.238 38.197 38.487 -0.086 0.000 0.986 162 N HN 0.616 nan 8.380 nan 0.000 0.428 163 N N 0.582 119.124 118.700 -0.262 0.000 2.270 163 N HA -0.030 4.715 4.740 0.008 0.000 0.181 163 N C 1.862 177.270 175.510 -0.170 0.000 1.016 163 N CA 0.503 53.394 53.050 -0.265 0.000 0.870 163 N CB 0.136 38.369 38.487 -0.424 0.000 0.979 163 N HN 0.279 nan 8.380 nan 0.000 0.431 164 I N 0.901 121.379 120.570 -0.152 0.000 2.226 164 I HA -0.224 3.951 4.170 0.008 0.000 0.245 164 I C 2.215 178.236 176.117 -0.160 0.000 1.100 164 I CA 0.877 62.081 61.300 -0.161 0.000 1.374 164 I CB -0.178 37.731 38.000 -0.151 0.000 1.057 164 I HN 0.015 nan 8.210 nan 0.000 0.413 165 S N 0.668 116.290 115.700 -0.130 0.000 2.368 165 S HA -0.185 4.289 4.470 0.008 0.000 0.225 165 S C 1.918 176.458 174.600 -0.099 0.000 1.030 165 S CA 1.272 59.408 58.200 -0.107 0.000 0.999 165 S CB -0.224 62.926 63.200 -0.083 0.000 0.844 165 S HN 0.395 nan 8.310 nan 0.000 0.459 166 K N 0.698 121.036 120.400 -0.104 0.000 2.147 166 K HA -0.052 4.273 4.320 0.008 0.000 0.205 166 K C 2.307 178.842 176.600 -0.107 0.000 1.049 166 K CA 1.086 57.314 56.287 -0.098 0.000 0.936 166 K CB -0.421 32.020 32.500 -0.099 0.000 0.722 166 K HN 0.441 nan 8.250 nan 0.000 0.446 167 G N 1.391 110.130 108.800 -0.103 0.000 2.394 167 G HA2 -0.185 3.780 3.960 0.008 0.000 0.215 167 G HA3 -0.185 3.780 3.960 0.008 0.000 0.215 167 G C 1.492 176.366 174.900 -0.043 0.000 1.165 167 G CA 0.347 45.399 45.100 -0.080 0.000 0.784 167 G HN 0.117 nan 8.290 nan 0.000 0.535 168 I N 0.392 120.923 120.570 -0.065 0.000 2.286 168 I HA -0.150 4.024 4.170 0.008 0.000 0.248 168 I C 2.736 178.830 176.117 -0.037 0.000 1.115 168 I CA 0.344 61.619 61.300 -0.041 0.000 1.392 168 I CB -0.137 37.809 38.000 -0.090 0.000 1.065 168 I HN 0.019 nan 8.210 nan 0.000 0.418 169 V N 1.091 120.962 119.914 -0.072 0.000 2.295 169 V HA -0.313 3.812 4.120 0.008 0.000 0.246 169 V C 2.570 178.601 176.094 -0.105 0.000 1.049 169 V CA 2.135 64.389 62.300 -0.076 0.000 1.024 169 V CB -0.551 31.225 31.823 -0.078 0.000 0.648 169 V HN 0.383 nan 8.190 nan 0.000 0.447 170 K N -0.105 120.182 120.400 -0.187 0.000 2.057 170 K HA -0.181 4.144 4.320 0.008 0.000 0.207 170 K C 1.705 178.115 176.600 -0.317 0.000 1.049 170 K CA 1.929 58.031 56.287 -0.307 0.000 0.931 170 K CB -0.504 31.712 32.500 -0.475 0.000 0.714 170 K HN 0.513 nan 8.250 nan 0.000 0.440 171 Y N -0.225 120.046 120.300 -0.049 0.000 2.466 171 Y HA 0.351 4.905 4.550 0.007 0.000 0.272 171 Y C 1.828 177.701 175.900 -0.046 0.000 1.169 171 Y CA 0.122 58.194 58.100 -0.047 0.000 1.285 171 Y CB -0.316 38.111 38.460 -0.054 0.000 1.078 171 Y HN 0.152 nan 8.280 nan 0.000 0.523 172 A N 0.916 123.770 122.820 0.058 0.000 1.929 172 A HA -0.199 4.125 4.320 0.008 0.000 0.216 172 A C 1.655 179.249 177.584 0.016 0.000 1.176 172 A CA 1.459 53.512 52.037 0.025 0.000 0.628 172 A CB -0.966 18.031 19.000 -0.006 0.000 0.816 172 A HN 0.628 nan 8.150 nan 0.000 0.444 173 N N -0.159 118.545 118.700 0.007 0.000 2.466 173 N HA 0.064 4.809 4.740 0.008 0.000 0.211 173 N C 0.229 175.748 175.510 0.016 0.000 1.256 173 N CA 0.810 53.862 53.050 0.003 0.000 0.840 173 N CB 0.045 38.525 38.487 -0.011 0.000 1.079 173 N HN 0.271 nan 8.380 nan 0.000 0.466 174 S N -3.146 112.574 115.700 0.034 0.000 3.029 174 S HA 0.515 4.989 4.470 0.008 0.000 0.244 174 S C 0.044 174.663 174.600 0.032 0.000 0.814 174 S CA -0.362 57.861 58.200 0.038 0.000 1.148 174 S CB 0.136 63.374 63.200 0.062 0.000 1.253 174 S HN 0.510 nan 8.310 nan 0.000 0.555 175 G N 0.891 109.705 108.800 0.022 0.000 2.338 175 G HA2 0.398 4.362 3.960 0.008 0.000 0.295 175 G HA3 0.398 4.362 3.960 0.008 0.000 0.295 175 G C 0.003 174.904 174.900 0.002 0.000 1.461 175 G CA -0.064 45.040 45.100 0.006 0.000 0.817 175 G HN 0.692 nan 8.290 nan 0.000 0.556 176 S N -1.160 114.535 115.700 -0.008 0.000 2.660 176 S HA 0.175 4.649 4.470 0.008 0.000 0.223 176 S C 1.132 175.725 174.600 -0.012 0.000 0.963 176 S CA 0.580 58.774 58.200 -0.009 0.000 0.932 176 S CB -0.637 62.557 63.200 -0.010 0.000 0.775 176 S HN 1.808 nan 8.310 nan 0.000 0.531 177 V N 0.628 120.534 119.914 -0.014 0.000 2.479 177 V HA 0.580 4.704 4.120 0.008 0.000 0.281 177 V C 0.059 176.134 176.094 -0.031 0.000 1.031 177 V CA -0.591 61.695 62.300 -0.024 0.000 1.038 177 V CB -0.167 31.645 31.823 -0.019 0.000 0.981 177 V HN 0.244 nan 8.190 nan 0.000 0.478 178 R N 3.651 124.119 120.500 -0.054 0.000 2.771 178 R HA 0.589 4.934 4.340 0.008 0.000 0.274 178 R C -1.170 175.053 176.300 -0.128 0.000 0.987 178 R CA -1.131 54.926 56.100 -0.072 0.000 0.908 178 R CB 2.130 32.397 30.300 -0.055 0.000 1.213 178 R HN 0.784 nan 8.270 nan 0.000 0.468 179 L N 1.125 122.270 121.223 -0.131 0.000 2.278 179 L HA 0.430 4.774 4.340 0.008 0.000 0.287 179 L C 0.931 177.670 176.870 -0.218 0.000 1.072 179 L CA 0.505 55.234 54.840 -0.184 0.000 0.819 179 L CB 1.158 43.143 42.059 -0.123 0.000 1.176 179 L HN 0.864 nan 8.230 nan 0.000 0.435 180 G N 2.947 111.475 108.800 -0.453 0.000 2.985 180 G HA2 0.497 4.461 3.960 0.008 0.000 0.209 180 G HA3 0.497 4.461 3.960 0.008 0.000 0.209 180 G C 0.510 175.342 174.900 -0.113 0.000 1.165 180 G CA 0.437 45.296 45.100 -0.402 0.000 0.776 180 G HN 1.215 nan 8.290 nan 0.000 0.541 181 G N -1.022 107.731 108.800 -0.079 0.000 2.351 181 G HA2 0.195 4.160 3.960 0.008 0.000 0.353 181 G HA3 0.195 4.160 3.960 0.008 0.000 0.353 181 G C -1.092 173.892 174.900 0.141 0.000 1.358 181 G CA -1.012 44.156 45.100 0.114 0.000 0.995 181 G HN 0.357 nan 8.290 nan 0.000 0.611 182 L N -0.687 120.616 121.223 0.133 0.000 2.304 182 L HA 0.852 5.196 4.340 0.008 0.000 0.268 182 L C -0.155 176.789 176.870 0.124 0.000 1.010 182 L CA -1.196 53.712 54.840 0.112 0.000 0.813 182 L CB 2.073 44.167 42.059 0.059 0.000 1.315 182 L HN 0.508 nan 8.230 nan 0.000 0.445 183 I N 0.782 121.405 120.570 0.088 0.000 2.548 183 I HA 0.188 4.363 4.170 0.008 0.000 0.287 183 I C -0.770 175.337 176.117 -0.017 0.000 1.103 183 I CA -0.265 61.070 61.300 0.058 0.000 1.049 183 I CB 2.214 40.252 38.000 0.063 0.000 1.232 183 I HN 0.525 nan 8.210 nan 0.000 0.429 184 C N 5.890 125.143 119.300 -0.079 0.000 2.373 184 C HA 0.372 4.837 4.460 0.008 0.000 0.354 184 C C 0.292 175.054 174.990 -0.379 0.000 1.249 184 C CA -0.354 58.544 59.018 -0.200 0.000 1.784 184 C CB -0.744 26.884 27.740 -0.187 0.000 2.408 184 C HN 0.656 nan 8.230 nan 0.000 0.542 185 N N 3.737 122.285 118.700 -0.253 0.000 2.602 185 N HA 0.134 4.879 4.740 0.008 0.000 0.238 185 N C -0.078 175.265 175.510 -0.278 0.000 1.084 185 N CA 0.395 53.297 53.050 -0.247 0.000 0.952 185 N CB 1.074 39.493 38.487 -0.114 0.000 1.244 185 N HN 0.796 nan 8.380 nan 0.000 0.512 186 S N 1.566 116.992 115.700 -0.458 0.000 2.563 186 S HA -0.056 4.418 4.470 0.008 0.000 0.294 186 S C 1.110 175.660 174.600 -0.083 0.000 1.279 186 S CA -0.048 57.999 58.200 -0.254 0.000 1.069 186 S CB 0.256 63.373 63.200 -0.140 0.000 0.828 186 S HN 0.615 nan 8.310 nan 0.000 0.497 187 R N 3.221 123.707 120.500 -0.025 0.000 2.586 187 R HA 0.338 4.683 4.340 0.008 0.000 0.336 187 R C 0.157 176.474 176.300 0.029 0.000 1.060 187 R CA -0.450 55.649 56.100 -0.001 0.000 1.079 187 R CB -0.419 29.878 30.300 -0.004 0.000 1.317 187 R HN 0.631 nan 8.270 nan 0.000 0.568 188 N N 0.441 119.176 118.700 0.059 0.000 2.681 188 N HA -0.140 4.604 4.740 0.008 0.000 0.250 188 N C -0.905 174.644 175.510 0.065 0.000 1.133 188 N CA 1.776 54.871 53.050 0.074 0.000 0.732 188 N CB -1.381 37.136 38.487 0.050 0.000 1.107 188 N HN 0.437 nan 8.380 nan 0.000 0.559 189 T N 0.292 114.887 114.554 0.068 0.000 2.851 189 T HA 0.060 4.414 4.350 0.008 0.000 0.298 189 T C 1.358 176.102 174.700 0.073 0.000 0.977 189 T CA -0.297 61.839 62.100 0.060 0.000 1.126 189 T CB 1.596 70.495 68.868 0.051 0.000 0.916 189 T HN 0.109 nan 8.240 nan 0.000 0.529 190 D N 2.587 123.023 120.400 0.059 0.000 2.600 190 D HA -0.245 4.400 4.640 0.008 0.000 0.194 190 D C 1.461 177.796 176.300 0.058 0.000 1.040 190 D CA 1.937 55.970 54.000 0.055 0.000 0.871 190 D CB 0.160 40.993 40.800 0.055 0.000 0.973 190 D HN 0.762 nan 8.370 nan 0.000 0.470 191 R N -0.762 119.785 120.500 0.078 0.000 2.635 191 R HA 0.206 4.550 4.340 0.008 0.000 0.393 191 R C 0.698 177.028 176.300 0.051 0.000 1.070 191 R CA -0.077 56.070 56.100 0.079 0.000 1.118 191 R CB -0.312 30.069 30.300 0.136 0.000 1.341 191 R HN 0.279 nan 8.270 nan 0.000 0.628 192 E N 1.379 121.616 120.200 0.062 0.000 2.274 192 E HA -0.204 4.151 4.350 0.008 0.000 0.194 192 E C 0.517 177.173 176.600 0.092 0.000 0.996 192 E CA 1.309 57.737 56.400 0.047 0.000 0.840 192 E CB 0.002 29.762 29.700 0.101 0.000 0.772 192 E HN 0.531 nan 8.360 nan 0.000 0.491 193 D N 1.889 122.370 120.400 0.135 0.000 2.123 193 D HA -0.256 4.388 4.640 0.008 0.000 0.196 193 D C 1.562 177.857 176.300 -0.009 0.000 0.992 193 D CA 1.383 55.427 54.000 0.074 0.000 0.833 193 D CB -0.311 40.268 40.800 -0.368 0.000 0.954 193 D HN 0.416 nan 8.370 nan 0.000 0.455 194 E N 0.156 120.317 120.200 -0.066 0.000 2.028 194 E HA -0.103 4.252 4.350 0.008 0.000 0.191 194 E C 2.205 178.572 176.600 -0.388 0.000 0.988 194 E CA 0.256 56.598 56.400 -0.096 0.000 0.799 194 E CB -0.165 29.593 29.700 0.097 0.000 0.755 194 E HN 0.093 nan 8.360 nan 0.000 0.447 195 L N 1.341 122.157 121.223 -0.679 0.000 2.043 195 L HA -0.202 4.143 4.340 0.008 0.000 0.212 195 L C 1.874 178.489 176.870 -0.425 0.000 1.075 195 L CA 1.669 55.943 54.840 -0.943 0.000 0.752 195 L CB -0.334 41.363 42.059 -0.604 0.000 0.891 195 L HN 0.164 nan 8.230 nan 0.000 0.432 196 I N -0.762 119.687 120.570 -0.203 0.000 2.761 196 I HA -0.149 4.025 4.170 0.008 0.000 0.261 196 I C 2.442 178.524 176.117 -0.058 0.000 1.198 196 I CA 0.873 62.120 61.300 -0.088 0.000 1.482 196 I CB -0.879 37.111 38.000 -0.016 0.000 1.100 196 I HN 0.289 nan 8.210 nan 0.000 0.445 197 I N 1.010 121.542 120.570 -0.064 0.000 2.286 197 I HA -0.147 4.027 4.170 0.008 0.000 0.245 197 I C 2.797 178.903 176.117 -0.019 0.000 1.104 197 I CA 1.043 62.332 61.300 -0.020 0.000 1.397 197 I CB -0.601 37.397 38.000 -0.002 0.000 1.072 197 I HN 0.057 nan 8.210 nan 0.000 0.417 198 A N 1.297 124.085 122.820 -0.054 0.000 1.892 198 A HA -0.253 4.071 4.320 0.008 0.000 0.218 198 A C 2.303 179.891 177.584 0.006 0.000 1.188 198 A CA 2.040 54.082 52.037 0.008 0.000 0.631 198 A CB -0.904 18.096 19.000 -0.001 0.000 0.822 198 A HN 0.412 nan 8.150 nan 0.000 0.447 199 L N -0.364 120.837 121.223 -0.038 0.000 2.027 199 L HA 0.018 4.363 4.340 0.008 0.000 0.206 199 L C 2.661 179.530 176.870 -0.001 0.000 1.074 199 L CA 2.304 57.136 54.840 -0.014 0.000 0.745 199 L CB -0.985 41.056 42.059 -0.029 0.000 0.898 199 L HN 0.334 nan 8.230 nan 0.000 0.433 200 A N -0.472 122.347 122.820 -0.001 0.000 2.032 200 A HA -0.221 4.104 4.320 0.008 0.000 0.221 200 A C 2.059 179.651 177.584 0.015 0.000 1.165 200 A CA 1.954 53.998 52.037 0.010 0.000 0.645 200 A CB -0.731 18.281 19.000 0.020 0.000 0.807 200 A HN 0.657 nan 8.150 nan 0.000 0.453 201 N N -0.617 118.094 118.700 0.018 0.000 2.220 201 N HA -0.054 4.691 4.740 0.008 0.000 0.182 201 N C 1.600 177.123 175.510 0.021 0.000 1.023 201 N CA 1.189 54.253 53.050 0.023 0.000 0.856 201 N CB -0.323 38.183 38.487 0.032 0.000 0.997 201 N HN 0.545 nan 8.380 nan 0.000 0.429 202 K N 0.840 121.255 120.400 0.025 0.000 2.442 202 K HA 0.061 4.386 4.320 0.008 0.000 0.198 202 K C 1.622 178.230 176.600 0.013 0.000 1.044 202 K CA 0.454 56.755 56.287 0.024 0.000 0.948 202 K CB 0.104 32.624 32.500 0.033 0.000 0.762 202 K HN 0.120 nan 8.250 nan 0.000 0.472 203 L N -1.655 119.573 121.223 0.007 0.000 2.354 203 L HA 0.132 4.477 4.340 0.008 0.000 0.212 203 L C 1.192 178.060 176.870 -0.004 0.000 1.091 203 L CA 0.617 55.455 54.840 -0.003 0.000 0.828 203 L CB 0.392 42.445 42.059 -0.009 0.000 0.973 203 L HN 0.436 nan 8.230 nan 0.000 0.461 204 G N -0.334 108.468 108.800 0.003 0.000 2.148 204 G HA2 -0.222 3.743 3.960 0.008 0.000 0.203 204 G HA3 -0.222 3.743 3.960 0.008 0.000 0.203 204 G C 0.256 175.159 174.900 0.005 0.000 0.993 204 G CA 0.281 45.384 45.100 0.004 0.000 0.661 204 G HN 0.249 nan 8.290 nan 0.000 0.518 205 T N -0.688 113.871 114.554 0.008 0.000 2.675 205 T HA 0.735 5.090 4.350 0.008 0.000 0.241 205 T C -0.115 174.603 174.700 0.031 0.000 0.949 205 T CA 0.774 62.884 62.100 0.017 0.000 1.077 205 T CB 1.057 69.929 68.868 0.006 0.000 1.797 205 T HN 0.790 nan 8.240 nan 0.000 0.551 206 Q N 0.243 120.071 119.800 0.047 0.000 2.484 206 Q HA 0.534 4.879 4.340 0.008 0.000 0.285 206 Q C -0.934 175.106 176.000 0.067 0.000 1.097 206 Q CA -0.959 54.878 55.803 0.056 0.000 0.802 206 Q CB 1.864 30.643 28.738 0.069 0.000 1.444 206 Q HN 0.619 nan 8.270 nan 0.000 0.429 207 M N 3.379 123.015 119.600 0.060 0.000 2.923 207 M HA 0.218 4.703 4.480 0.008 0.000 0.311 207 M C 0.089 176.443 176.300 0.090 0.000 1.376 207 M CA -0.169 55.174 55.300 0.072 0.000 1.468 207 M CB 0.027 32.662 32.600 0.058 0.000 1.151 207 M HN 0.970 nan 8.290 nan 0.000 0.517 208 I N 2.333 122.980 120.570 0.129 0.000 2.623 208 I HA -0.208 3.967 4.170 0.008 0.000 0.261 208 I C -0.290 175.940 176.117 0.188 0.000 1.204 208 I CA 1.399 62.789 61.300 0.150 0.000 1.444 208 I CB -0.010 38.107 38.000 0.194 0.000 1.094 208 I HN 0.734 nan 8.210 nan 0.000 0.451 209 H N -1.958 117.147 119.070 0.059 0.000 3.060 209 H HA 0.261 4.822 4.556 0.007 0.000 0.330 209 H C -1.643 173.730 175.328 0.076 0.000 1.305 209 H CA -0.666 55.414 56.048 0.054 0.000 1.209 209 H CB 1.213 30.976 29.762 0.002 0.000 1.913 209 H HN -0.059 nan 8.280 nan 0.000 0.534 210 F N 4.412 124.221 119.950 -0.235 0.000 2.402 210 F HA 0.536 5.068 4.527 0.008 0.000 0.355 210 F C -1.184 174.634 175.800 0.030 0.000 1.123 210 F CA -0.617 57.330 58.000 -0.089 0.000 1.021 210 F CB 0.790 39.706 39.000 -0.140 0.000 1.160 210 F HN 0.278 nan 8.300 nan 0.000 0.451 211 V N 8.725 128.491 119.914 -0.248 0.000 2.348 211 V HA 0.326 4.451 4.120 0.008 0.000 0.270 211 V C -1.955 173.933 176.094 -0.342 0.000 1.037 211 V CA -1.584 60.592 62.300 -0.207 0.000 0.872 211 V CB 0.556 32.258 31.823 -0.201 0.000 1.002 211 V HN 0.584 nan 8.190 nan 0.000 0.464 212 P HA 0.280 nan 4.420 nan 0.000 0.276 212 P C -0.669 176.634 177.300 0.004 0.000 1.252 212 P CA -0.831 62.334 63.100 0.109 0.000 0.802 212 P CB 1.264 33.099 31.700 0.225 0.000 1.035 213 R N 1.552 122.075 120.500 0.039 0.000 2.287 213 R HA 0.190 4.535 4.340 0.008 0.000 0.327 213 R C 0.184 176.503 176.300 0.031 0.000 1.109 213 R CA -0.332 55.778 56.100 0.017 0.000 1.013 213 R CB -0.225 30.083 30.300 0.012 0.000 1.126 213 R HN 0.459 nan 8.270 nan 0.000 0.503 214 D N 0.783 121.200 120.400 0.028 0.000 2.411 214 D HA -0.036 4.608 4.640 0.008 0.000 0.251 214 D C 0.322 176.638 176.300 0.026 0.000 1.201 214 D CA -0.015 54.005 54.000 0.033 0.000 0.996 214 D CB 1.076 41.901 40.800 0.042 0.000 1.101 214 D HN 0.573 nan 8.370 nan 0.000 0.504 215 N N 0.309 119.024 118.700 0.026 0.000 2.409 215 N HA -0.098 4.647 4.740 0.008 0.000 0.174 215 N C 1.716 177.229 175.510 0.005 0.000 1.037 215 N CA 0.104 53.163 53.050 0.015 0.000 0.898 215 N CB 0.399 38.898 38.487 0.019 0.000 1.010 215 N HN 0.113 nan 8.380 nan 0.000 0.445 216 V N 1.758 121.689 119.914 0.028 0.000 2.515 216 V HA -0.167 3.958 4.120 0.008 0.000 0.250 216 V C 2.489 178.562 176.094 -0.035 0.000 1.058 216 V CA 1.486 63.803 62.300 0.028 0.000 1.064 216 V CB -0.231 31.659 31.823 0.112 0.000 0.675 216 V HN 0.353 nan 8.190 nan 0.000 0.461 217 V N -1.629 118.286 119.914 0.002 0.000 2.324 217 V HA -0.327 3.797 4.120 0.008 0.000 0.250 217 V C 2.327 178.372 176.094 -0.082 0.000 1.060 217 V CA 2.263 64.554 62.300 -0.015 0.000 1.042 217 V CB -1.306 30.542 31.823 0.042 0.000 0.650 217 V HN 0.505 nan 8.190 nan 0.000 0.450 218 Q N 0.190 119.947 119.800 -0.072 0.000 2.123 218 Q HA 0.019 4.364 4.340 0.008 0.000 0.199 218 Q C 2.435 178.353 176.000 -0.136 0.000 0.966 218 Q CA 1.580 57.331 55.803 -0.087 0.000 0.845 218 Q CB -0.417 28.288 28.738 -0.054 0.000 0.907 218 Q HN 0.634 nan 8.270 nan 0.000 0.439 219 R N -0.708 119.685 120.500 -0.177 0.000 2.193 219 R HA 0.115 4.459 4.340 0.008 0.000 0.213 219 R C 1.888 177.865 176.300 -0.539 0.000 1.055 219 R CA 0.844 56.780 56.100 -0.273 0.000 0.995 219 R CB -0.041 30.136 30.300 -0.204 0.000 0.893 219 R HN 0.216 nan 8.270 nan 0.000 0.459 220 A N 0.516 122.986 122.820 -0.584 0.000 1.930 220 A HA -0.125 4.200 4.320 0.008 0.000 0.215 220 A C 1.886 179.280 177.584 -0.318 0.000 1.176 220 A CA 0.928 52.593 52.037 -0.619 0.000 0.632 220 A CB -0.168 18.606 19.000 -0.377 0.000 0.819 220 A HN 0.287 nan 8.150 nan 0.000 0.445 221 E N -0.414 119.645 120.200 -0.234 0.000 2.106 221 E HA -0.124 4.231 4.350 0.008 0.000 0.192 221 E C 1.677 178.198 176.600 -0.132 0.000 0.984 221 E CA 0.978 57.281 56.400 -0.160 0.000 0.806 221 E CB -0.150 29.474 29.700 -0.127 0.000 0.750 221 E HN 0.613 nan 8.360 nan 0.000 0.458 222 I N 0.421 120.910 120.570 -0.134 0.000 3.001 222 I HA -0.123 4.051 4.170 0.008 0.000 0.268 222 I C 1.516 177.586 176.117 -0.078 0.000 1.267 222 I CA 0.641 61.885 61.300 -0.093 0.000 1.472 222 I CB 0.109 38.059 38.000 -0.084 0.000 1.089 222 I HN -0.030 nan 8.210 nan 0.000 0.468 223 R N 0.757 121.195 120.500 -0.104 0.000 2.359 223 R HA 0.237 4.581 4.340 0.008 0.000 0.231 223 R C 0.033 176.320 176.300 -0.021 0.000 0.913 223 R CA -0.184 55.885 56.100 -0.051 0.000 1.075 223 R CB 0.220 30.488 30.300 -0.053 0.000 1.087 223 R HN 0.199 nan 8.270 nan 0.000 0.515 224 R N 0.902 121.365 120.500 -0.062 0.000 3.416 224 R HA -0.181 4.164 4.340 0.008 0.000 0.263 224 R C -0.262 175.939 176.300 -0.164 0.000 1.053 224 R CA 1.227 57.280 56.100 -0.079 0.000 0.705 224 R CB -2.022 28.265 30.300 -0.022 0.000 1.124 224 R HN 0.360 nan 8.270 nan 0.000 0.444 225 M N -3.235 116.256 119.600 -0.181 0.000 2.569 225 M HA 0.447 4.931 4.480 0.008 0.000 0.279 225 M C 0.126 176.277 176.300 -0.248 0.000 1.253 225 M CA -0.954 54.190 55.300 -0.259 0.000 0.867 225 M CB 2.125 34.649 32.600 -0.127 0.000 1.727 225 M HN 0.039 nan 8.290 nan 0.000 0.467 226 T N -0.790 113.574 114.554 -0.318 0.000 2.726 226 T HA 0.334 4.688 4.350 0.008 0.000 0.294 226 T C 0.969 175.545 174.700 -0.208 0.000 1.013 226 T CA -0.714 61.203 62.100 -0.305 0.000 0.996 226 T CB 1.095 69.737 68.868 -0.376 0.000 1.016 226 T HN 0.512 nan 8.240 nan 0.000 0.529 227 V N 0.608 120.422 119.914 -0.167 0.000 2.488 227 V HA -0.062 4.063 4.120 0.008 0.000 0.246 227 V C 2.567 178.666 176.094 0.008 0.000 1.046 227 V CA 0.770 63.070 62.300 0.000 0.000 1.053 227 V CB -0.739 31.142 31.823 0.097 0.000 0.679 227 V HN 0.754 nan 8.190 nan 0.000 0.458 228 I N 0.413 120.941 120.570 -0.070 0.000 2.194 228 I HA -0.287 3.888 4.170 0.008 0.000 0.246 228 I C 2.461 178.538 176.117 -0.067 0.000 1.093 228 I CA 2.059 63.350 61.300 -0.014 0.000 1.355 228 I CB -0.859 37.149 38.000 0.013 0.000 1.046 228 I HN 0.514 nan 8.210 nan 0.000 0.413 229 E N -0.152 119.849 120.200 -0.332 0.000 2.060 229 E HA -0.230 4.124 4.350 0.008 0.000 0.189 229 E C 2.387 178.941 176.600 -0.076 0.000 0.974 229 E CA 0.644 56.797 56.400 -0.412 0.000 0.808 229 E CB -0.189 28.998 29.700 -0.854 0.000 0.768 229 E HN 0.397 nan 8.360 nan 0.000 0.453 230 Y N 0.987 121.197 120.300 -0.150 0.000 2.109 230 Y HA -0.117 4.438 4.550 0.008 0.000 0.285 230 Y C 0.430 176.311 175.900 -0.032 0.000 1.131 230 Y CA 1.770 59.827 58.100 -0.071 0.000 1.121 230 Y CB 0.384 38.805 38.460 -0.066 0.000 0.987 230 Y HN -0.055 nan 8.280 nan 0.000 0.495 231 D N -1.025 119.389 120.400 0.023 0.000 2.364 231 D HA 0.257 4.902 4.640 0.008 0.000 0.251 231 D C -2.430 173.881 176.300 0.019 0.000 1.282 231 D CA -2.280 51.672 54.000 -0.080 0.000 0.927 231 D CB 1.287 42.040 40.800 -0.078 0.000 1.267 231 D HN -0.021 nan 8.370 nan 0.000 0.531 232 P HA -0.030 nan 4.420 nan 0.000 0.225 232 P C 0.411 177.735 177.300 0.040 0.000 1.148 232 P CA 0.826 63.952 63.100 0.044 0.000 0.779 232 P CB 0.273 32.002 31.700 0.048 0.000 0.780 233 K N -0.958 119.454 120.400 0.020 0.000 2.410 233 K HA 0.336 4.660 4.320 0.008 0.000 0.200 233 K C 0.704 177.320 176.600 0.026 0.000 1.023 233 K CA -0.349 55.949 56.287 0.018 0.000 1.149 233 K CB 0.301 32.801 32.500 0.001 0.000 0.859 233 K HN 0.072 nan 8.250 nan 0.000 0.514 234 A N 1.079 123.926 122.820 0.044 0.000 2.271 234 A HA 0.212 4.536 4.320 0.008 0.000 0.288 234 A C 0.759 178.374 177.584 0.052 0.000 1.094 234 A CA -0.413 51.657 52.037 0.055 0.000 0.828 234 A CB 0.647 19.698 19.000 0.085 0.000 1.091 234 A HN 0.118 nan 8.150 nan 0.000 0.493 235 K N -0.435 119.991 120.400 0.044 0.000 2.032 235 K HA -0.208 4.117 4.320 0.008 0.000 0.209 235 K C 2.105 178.721 176.600 0.027 0.000 1.048 235 K CA 2.086 58.393 56.287 0.033 0.000 0.927 235 K CB -0.093 32.424 32.500 0.027 0.000 0.712 235 K HN 0.729 nan 8.250 nan 0.000 0.441 236 Q N 0.598 120.420 119.800 0.037 0.000 2.135 236 Q HA -0.128 4.216 4.340 0.008 0.000 0.204 236 Q C 1.844 177.886 176.000 0.070 0.000 0.981 236 Q CA 1.851 57.662 55.803 0.012 0.000 0.856 236 Q CB -0.281 28.509 28.738 0.086 0.000 0.902 236 Q HN 0.353 nan 8.270 nan 0.000 0.425 237 A N 0.582 123.491 122.820 0.148 0.000 1.908 237 A HA -0.246 4.079 4.320 0.008 0.000 0.218 237 A C 1.820 179.482 177.584 0.130 0.000 1.181 237 A CA 1.939 54.090 52.037 0.190 0.000 0.627 237 A CB -0.779 18.294 19.000 0.122 0.000 0.818 237 A HN 0.477 nan 8.150 nan 0.000 0.445 238 D N -0.536 119.902 120.400 0.063 0.000 2.178 238 D HA -0.121 4.524 4.640 0.008 0.000 0.201 238 D C 1.753 178.056 176.300 0.005 0.000 0.980 238 D CA 1.041 55.064 54.000 0.038 0.000 0.842 238 D CB -0.196 40.625 40.800 0.035 0.000 0.948 238 D HN 0.451 nan 8.370 nan 0.000 0.472 239 E N 0.389 120.555 120.200 -0.056 0.000 2.085 239 E HA -0.170 4.184 4.350 0.008 0.000 0.194 239 E C 2.057 178.446 176.600 -0.351 0.000 0.994 239 E CA 0.867 57.177 56.400 -0.149 0.000 0.801 239 E CB -0.316 29.212 29.700 -0.286 0.000 0.743 239 E HN 0.500 nan 8.360 nan 0.000 0.453 240 Y N 0.681 120.908 120.300 -0.122 0.000 2.337 240 Y HA -0.014 4.540 4.550 0.007 0.000 0.293 240 Y C 2.486 178.277 175.900 -0.181 0.000 1.123 240 Y CA 0.714 58.702 58.100 -0.187 0.000 1.201 240 Y CB -0.183 38.202 38.460 -0.124 0.000 1.011 240 Y HN -0.035 nan 8.280 nan 0.000 0.545 241 R N -0.020 120.502 120.500 0.036 0.000 2.073 241 R HA -0.134 4.211 4.340 0.008 0.000 0.234 241 R C 2.543 178.825 176.300 -0.031 0.000 1.134 241 R CA 1.306 57.413 56.100 0.012 0.000 0.952 241 R CB -0.704 29.617 30.300 0.034 0.000 0.850 241 R HN 0.293 nan 8.270 nan 0.000 0.433 242 A N 1.307 124.098 122.820 -0.048 0.000 1.902 242 A HA -0.157 4.168 4.320 0.008 0.000 0.217 242 A C 2.104 179.630 177.584 -0.097 0.000 1.181 242 A CA 1.168 53.202 52.037 -0.004 0.000 0.623 242 A CB -0.476 18.613 19.000 0.149 0.000 0.818 242 A HN 0.252 nan 8.150 nan 0.000 0.443 243 L N -0.206 120.749 121.223 -0.447 0.000 2.017 243 L HA -0.013 4.331 4.340 0.008 0.000 0.208 243 L C 2.584 179.339 176.870 -0.193 0.000 1.073 243 L CA 2.318 56.901 54.840 -0.428 0.000 0.745 243 L CB -0.850 40.861 42.059 -0.581 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 A N -0.697 122.026 122.820 -0.161 0.000 2.019 244 A HA -0.137 4.187 4.320 0.008 0.000 0.219 244 A C 2.278 179.825 177.584 -0.062 0.000 1.164 244 A CA 1.036 52.993 52.037 -0.134 0.000 0.644 244 A CB -0.476 18.464 19.000 -0.100 0.000 0.805 244 A HN 0.413 nan 8.150 nan 0.000 0.449 245 R N 0.288 120.772 120.500 -0.027 0.000 2.082 245 R HA -0.087 4.257 4.340 0.008 0.000 0.228 245 R C 1.970 178.287 176.300 0.029 0.000 1.140 245 R CA 1.810 57.922 56.100 0.019 0.000 0.920 245 R CB -0.921 29.399 30.300 0.034 0.000 0.828 245 R HN 0.591 nan 8.270 nan 0.000 0.430 246 K N 0.294 120.711 120.400 0.028 0.000 2.173 246 K HA -0.127 4.198 4.320 0.008 0.000 0.207 246 K C 2.073 178.695 176.600 0.037 0.000 1.046 246 K CA 1.447 57.765 56.287 0.051 0.000 0.929 246 K CB -0.245 32.306 32.500 0.084 0.000 0.720 246 K HN -0.027 nan 8.250 nan 0.000 0.453 247 V N 0.649 120.539 119.914 -0.039 0.000 2.358 247 V HA -0.211 3.913 4.120 0.008 0.000 0.246 247 V C 2.191 178.321 176.094 0.061 0.000 1.047 247 V CA 1.461 63.703 62.300 -0.098 0.000 1.035 247 V CB -0.212 31.432 31.823 -0.298 0.000 0.658 247 V HN 0.091 nan 8.190 nan 0.000 0.452 248 V N 0.243 120.222 119.914 0.109 0.000 2.270 248 V HA -0.222 3.902 4.120 0.008 0.000 0.245 248 V C 2.123 178.317 176.094 0.165 0.000 1.043 248 V CA 2.118 64.553 62.300 0.224 0.000 1.014 248 V CB -0.746 31.201 31.823 0.208 0.000 0.645 248 V HN 0.544 nan 8.190 nan 0.000 0.447 249 D N -0.120 120.351 120.400 0.117 0.000 2.312 249 D HA -0.041 4.603 4.640 0.008 0.000 0.211 249 D C 0.962 177.325 176.300 0.105 0.000 0.964 249 D CA 0.374 54.433 54.000 0.098 0.000 0.877 249 D CB -0.480 40.367 40.800 0.078 0.000 0.924 249 D HN 0.426 nan 8.370 nan 0.000 0.515 250 N N 0.865 119.642 118.700 0.128 0.000 2.513 250 N HA 0.007 4.752 4.740 0.008 0.000 0.268 250 N C 0.411 176.008 175.510 0.144 0.000 1.180 250 N CA 0.281 53.419 53.050 0.146 0.000 0.948 250 N CB 0.755 39.368 38.487 0.210 0.000 1.083 250 N HN -0.275 nan 8.380 nan 0.000 0.455 251 K N 1.861 122.330 120.400 0.115 0.000 2.517 251 K HA 0.255 4.580 4.320 0.008 0.000 0.210 251 K C -0.430 176.217 176.600 0.077 0.000 1.166 251 K CA -0.211 56.132 56.287 0.093 0.000 1.030 251 K CB 0.328 32.871 32.500 0.071 0.000 0.974 251 K HN 0.435 nan 8.250 nan 0.000 0.585 252 L N 3.268 124.541 121.223 0.084 0.000 2.376 252 L HA 0.269 4.614 4.340 0.008 0.000 0.250 252 L C -1.252 175.646 176.870 0.045 0.000 1.335 252 L CA 0.320 55.197 54.840 0.062 0.000 1.214 252 L CB -0.589 41.510 42.059 0.065 0.000 1.395 252 L HN 0.136 nan 8.230 nan 0.000 0.424 253 L N 4.577 125.818 121.223 0.029 0.000 2.272 253 L HA 0.504 4.849 4.340 0.008 0.000 0.289 253 L C 0.154 177.016 176.870 -0.013 0.000 1.032 253 L CA -0.566 54.271 54.840 -0.005 0.000 0.810 253 L CB 1.532 43.592 42.059 0.002 0.000 1.205 253 L HN 0.243 nan 8.230 nan 0.000 0.422 254 V N 0.884 120.779 119.914 -0.032 0.000 3.164 254 V HA 0.593 4.718 4.120 0.008 0.000 0.313 254 V C -0.363 175.711 176.094 -0.034 0.000 1.188 254 V CA -0.911 61.374 62.300 -0.025 0.000 1.058 254 V CB 2.532 34.344 31.823 -0.018 0.000 1.110 254 V HN 0.524 nan 8.190 nan 0.000 0.453 255 I N 3.482 124.036 120.570 -0.027 0.000 2.371 255 I HA 0.426 4.600 4.170 0.008 0.000 0.282 255 I C -2.085 174.013 176.117 -0.031 0.000 1.031 255 I CA -1.633 59.649 61.300 -0.031 0.000 1.180 255 I CB 1.734 39.720 38.000 -0.024 0.000 1.336 255 I HN 0.637 nan 8.210 nan 0.000 0.467 256 P HA 0.165 nan 4.420 nan 0.000 0.275 256 P C -0.999 176.283 177.300 -0.031 0.000 1.266 256 P CA -0.473 62.606 63.100 -0.035 0.000 0.793 256 P CB 0.828 32.502 31.700 -0.044 0.000 1.074 257 N N 0.330 119.015 118.700 -0.024 0.000 2.696 257 N HA 0.312 5.057 4.740 0.008 0.000 0.246 257 N C -2.587 172.912 175.510 -0.019 0.000 1.057 257 N CA -1.409 51.629 53.050 -0.020 0.000 0.867 257 N CB 0.404 38.884 38.487 -0.011 0.000 1.141 257 N HN 0.247 nan 8.380 nan 0.000 0.517 258 P HA 0.006 nan 4.420 nan 0.000 0.265 258 P C -0.141 177.153 177.300 -0.011 0.000 1.187 258 P CA 0.024 63.108 63.100 -0.027 0.000 0.766 258 P CB 0.590 32.265 31.700 -0.041 0.000 0.820 259 I N -0.616 119.954 120.570 -0.001 0.000 3.501 259 I HA 0.663 4.837 4.170 0.008 0.000 0.297 259 I C 0.428 176.559 176.117 0.023 0.000 1.199 259 I CA -0.783 60.525 61.300 0.014 0.000 0.987 259 I CB 1.224 39.238 38.000 0.023 0.000 1.365 259 I HN 0.264 nan 8.210 nan 0.000 0.574 260 T N -1.337 113.236 114.554 0.032 0.000 2.893 260 T HA 0.320 4.675 4.350 0.008 0.000 0.279 260 T C 0.633 175.369 174.700 0.060 0.000 0.991 260 T CA -0.660 61.464 62.100 0.041 0.000 0.950 260 T CB 1.228 70.115 68.868 0.032 0.000 1.223 260 T HN 0.739 nan 8.240 nan 0.000 0.585 261 M N 0.805 120.445 119.600 0.068 0.000 2.132 261 M HA -0.036 4.449 4.480 0.008 0.000 0.263 261 M C 1.637 177.965 176.300 0.047 0.000 1.065 261 M CA 1.687 57.029 55.300 0.070 0.000 1.122 261 M CB -1.091 31.541 32.600 0.053 0.000 1.365 261 M HN 0.665 nan 8.290 nan 0.000 0.411 262 D N -0.319 120.102 120.400 0.036 0.000 2.117 262 D HA -0.188 4.457 4.640 0.008 0.000 0.197 262 D C 1.804 178.125 176.300 0.035 0.000 0.987 262 D CA 1.609 55.627 54.000 0.029 0.000 0.829 262 D CB -0.249 40.564 40.800 0.023 0.000 0.961 262 D HN 0.573 nan 8.370 nan 0.000 0.460 263 E N 0.574 120.797 120.200 0.039 0.000 2.153 263 E HA -0.100 4.254 4.350 0.008 0.000 0.194 263 E C 2.330 178.964 176.600 0.056 0.000 0.988 263 E CA 0.209 56.636 56.400 0.044 0.000 0.811 263 E CB 0.005 29.729 29.700 0.040 0.000 0.746 263 E HN 0.215 nan 8.360 nan 0.000 0.466 264 L N 0.919 122.177 121.223 0.059 0.000 2.072 264 L HA -0.170 4.175 4.340 0.008 0.000 0.205 264 L C 2.051 178.960 176.870 0.065 0.000 1.079 264 L CA 1.217 56.098 54.840 0.068 0.000 0.752 264 L CB 0.009 42.121 42.059 0.087 0.000 0.906 264 L HN 0.099 nan 8.230 nan 0.000 0.436 265 E N -0.650 119.581 120.200 0.052 0.000 2.204 265 E HA -0.201 4.154 4.350 0.008 0.000 0.194 265 E C 1.935 178.569 176.600 0.057 0.000 0.989 265 E CA 0.583 57.010 56.400 0.046 0.000 0.824 265 E CB 0.098 29.816 29.700 0.029 0.000 0.756 265 E HN 0.427 nan 8.360 nan 0.000 0.477 266 E N 0.743 120.979 120.200 0.060 0.000 2.033 266 E HA -0.212 4.143 4.350 0.008 0.000 0.199 266 E C 2.153 178.818 176.600 0.108 0.000 1.011 266 E CA 0.965 57.404 56.400 0.065 0.000 0.815 266 E CB -0.316 29.421 29.700 0.062 0.000 0.755 266 E HN 0.177 nan 8.360 nan 0.000 0.451 267 L N 0.531 121.838 121.223 0.140 0.000 2.079 267 L HA -0.172 4.173 4.340 0.008 0.000 0.210 267 L C 2.511 179.541 176.870 0.267 0.000 1.081 267 L CA 1.228 56.211 54.840 0.238 0.000 0.752 267 L CB -0.609 41.538 42.059 0.145 0.000 0.896 267 L HN 0.095 nan 8.230 nan 0.000 0.433 268 L N -2.246 119.067 121.223 0.150 0.000 2.179 268 L HA -0.141 4.203 4.340 0.008 0.000 0.208 268 L C 2.393 179.342 176.870 0.131 0.000 1.096 268 L CA 0.889 55.807 54.840 0.130 0.000 0.779 268 L CB -0.286 41.818 42.059 0.075 0.000 0.922 268 L HN 0.255 nan 8.230 nan 0.000 0.443 269 M N -0.871 118.789 119.600 0.099 0.000 2.200 269 M HA -0.175 4.310 4.480 0.008 0.000 0.265 269 M C 2.213 178.540 176.300 0.045 0.000 1.066 269 M CA 1.383 56.720 55.300 0.061 0.000 1.127 269 M CB -0.157 32.464 32.600 0.036 0.000 1.379 269 M HN 0.212 nan 8.290 nan 0.000 0.420 270 E N 0.343 120.572 120.200 0.047 0.000 2.077 270 E HA -0.172 4.182 4.350 0.008 0.000 0.193 270 E C 1.103 177.570 176.600 -0.221 0.000 0.989 270 E CA 1.307 57.647 56.400 -0.100 0.000 0.800 270 E CB 0.088 29.701 29.700 -0.146 0.000 0.746 270 E HN 0.456 nan 8.360 nan 0.000 0.452 271 F N -0.551 119.406 119.950 0.012 0.000 2.732 271 F HA 0.287 4.818 4.527 0.007 0.000 0.303 271 F C 1.410 177.217 175.800 0.013 0.000 1.110 271 F CA 0.560 58.568 58.000 0.013 0.000 1.355 271 F CB 1.004 40.015 39.000 0.019 0.000 1.081 271 F HN 0.204 nan 8.300 nan 0.000 0.565 272 G N 0.314 109.195 108.800 0.135 0.000 2.143 272 G HA2 -0.316 3.649 3.960 0.008 0.000 0.248 272 G HA3 -0.316 3.649 3.960 0.008 0.000 0.248 272 G C 0.872 175.820 174.900 0.079 0.000 0.991 272 G CA 0.548 45.697 45.100 0.081 0.000 0.689 272 G HN 0.319 nan 8.290 nan 0.000 0.522 273 I N -0.089 120.537 120.570 0.094 0.000 2.494 273 I HA 0.320 4.494 4.170 0.008 0.000 0.250 273 I C 1.825 177.970 176.117 0.048 0.000 1.112 273 I CA 0.877 62.216 61.300 0.065 0.000 1.438 273 I CB -0.068 37.969 38.000 0.063 0.000 1.111 273 I HN 0.416 nan 8.210 nan 0.000 0.431 274 M N 1.127 120.758 119.600 0.053 0.000 2.233 274 M HA 0.185 4.670 4.480 0.008 0.000 0.355 274 M C -0.399 175.919 176.300 0.030 0.000 1.191 274 M CA -0.450 54.872 55.300 0.036 0.000 1.101 274 M CB 0.711 33.333 32.600 0.038 0.000 1.592 274 M HN -0.064 nan 8.290 nan 0.000 0.461 275 E N 3.273 123.484 120.200 0.019 0.000 2.316 275 E HA 0.157 4.512 4.350 0.008 0.000 0.275 275 E C -0.831 175.776 176.600 0.011 0.000 1.029 275 E CA -0.178 56.230 56.400 0.014 0.000 0.871 275 E CB 0.942 30.647 29.700 0.009 0.000 1.022 275 E HN 0.471 nan 8.360 nan 0.000 0.418 276 V N 4.682 124.601 119.914 0.008 0.000 2.450 276 V HA -0.060 4.064 4.120 0.008 0.000 0.281 276 V C 1.132 177.228 176.094 0.003 0.000 1.019 276 V CA 0.064 62.367 62.300 0.005 0.000 1.062 276 V CB 0.019 31.842 31.823 0.001 0.000 0.979 276 V HN 0.473 nan 8.190 nan 0.000 0.477 277 E N 3.551 123.752 120.200 0.003 0.000 2.436 277 E HA 0.020 4.375 4.350 0.008 0.000 0.262 277 E C -0.235 176.365 176.600 -0.000 0.000 1.063 277 E CA 0.440 56.840 56.400 0.001 0.000 0.944 277 E CB 0.669 30.370 29.700 0.001 0.000 0.950 277 E HN 0.753 nan 8.360 nan 0.000 0.444 278 D N 1.693 122.092 120.400 -0.001 0.000 2.479 278 D HA 0.100 4.745 4.640 0.008 0.000 0.246 278 D C -0.508 175.791 176.300 -0.001 0.000 1.336 278 D CA -0.220 53.779 54.000 -0.001 0.000 0.967 278 D CB 0.737 41.536 40.800 -0.001 0.000 1.275 278 D HN 0.235 nan 8.370 nan 0.000 0.577 279 E N 0.972 121.171 120.200 -0.002 0.000 2.474 279 E HA 0.033 4.387 4.350 0.008 0.000 0.194 279 E C 1.435 178.034 176.600 -0.002 0.000 1.041 279 E CA -0.018 56.380 56.400 -0.002 0.000 0.874 279 E CB 0.384 30.083 29.700 -0.002 0.000 0.914 279 E HN 0.176 nan 8.360 nan 0.000 0.498 280 S N 0.469 116.168 115.700 -0.002 0.000 2.555 280 S HA 0.018 4.492 4.470 0.008 0.000 0.230 280 S C 1.445 176.044 174.600 -0.002 0.000 0.978 280 S CA 0.731 58.930 58.200 -0.002 0.000 0.934 280 S CB -0.185 63.014 63.200 -0.002 0.000 0.766 280 S HN 0.537 nan 8.310 nan 0.000 0.533 281 I N -2.824 117.745 120.570 -0.002 0.000 4.439 281 I HA 0.433 4.608 4.170 0.008 0.000 0.331 281 I C -0.153 175.963 176.117 -0.002 0.000 1.345 281 I CA -0.379 60.920 61.300 -0.002 0.000 1.193 281 I CB 0.423 38.422 38.000 -0.002 0.000 1.221 281 I HN -0.165 nan 8.210 nan 0.000 0.429 282 V N 4.167 124.079 119.914 -0.002 0.000 2.529 282 V HA 0.343 4.467 4.120 0.008 0.000 0.292 282 V C 1.486 177.579 176.094 -0.003 0.000 1.028 282 V CA 1.401 63.699 62.300 -0.003 0.000 1.074 282 V CB 0.005 31.826 31.823 -0.003 0.000 0.958 282 V HN 0.777 nan 8.190 nan 0.000 0.481 283 G N 4.068 112.866 108.800 -0.003 0.000 2.141 283 G HA2 -0.185 3.780 3.960 0.008 0.000 0.242 283 G HA3 -0.185 3.780 3.960 0.008 0.000 0.242 283 G C 0.068 174.967 174.900 -0.002 0.000 0.982 283 G CA -0.236 44.863 45.100 -0.002 0.000 0.662 283 G HN 0.531 nan 8.290 nan 0.000 0.527 284 K N 1.358 121.757 120.400 -0.002 0.000 2.206 284 K HA 0.560 4.885 4.320 0.008 0.000 0.264 284 K C 0.595 177.194 176.600 -0.002 0.000 0.967 284 K CA -0.408 55.878 56.287 -0.002 0.000 0.844 284 K CB 1.339 33.838 32.500 -0.002 0.000 1.099 284 K HN 0.135 nan 8.250 nan 0.000 0.441 285 T N 1.508 116.061 114.554 -0.002 0.000 2.855 285 T HA 0.033 4.388 4.350 0.008 0.000 0.314 285 T C 1.710 176.410 174.700 -0.001 0.000 1.077 285 T CA 0.299 62.398 62.100 -0.001 0.000 1.095 285 T CB 0.766 69.633 68.868 -0.001 0.000 0.987 285 T HN 0.611 nan 8.240 nan 0.000 0.546 286 A N 1.248 124.067 122.820 -0.001 0.000 1.997 286 A HA -0.178 4.147 4.320 0.008 0.000 0.221 286 A C 2.261 179.845 177.584 -0.001 0.000 1.172 286 A CA 1.975 54.011 52.037 -0.001 0.000 0.645 286 A CB -0.508 18.491 19.000 -0.001 0.000 0.813 286 A HN 0.876 nan 8.150 nan 0.000 0.454 287 E N 0.347 120.546 120.200 -0.001 0.000 2.042 287 E HA -0.148 4.207 4.350 0.008 0.000 0.189 287 E C 1.767 178.367 176.600 -0.001 0.000 0.974 287 E CA 1.442 57.841 56.400 -0.001 0.000 0.806 287 E CB -0.560 29.139 29.700 -0.001 0.000 0.769 287 E HN 0.698 nan 8.360 nan 0.000 0.451 288 E N 0.150 120.349 120.200 -0.001 0.000 2.021 288 E HA -0.104 4.251 4.350 0.008 0.000 0.200 288 E C 0.760 177.359 176.600 -0.001 0.000 1.015 288 E CA 1.626 58.026 56.400 -0.001 0.000 0.824 288 E CB 0.177 29.876 29.700 -0.001 0.000 0.762 288 E HN 0.085 nan 8.360 nan 0.000 0.454 289 V N 0.000 119.913 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.125 4.120 0.008 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556