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 2apo_1_A DATA FIRST_RESID 17 DATA SEQUENCE ELIVKEEVET NWDYGCNPYE RKIEDLIKYG VVVVDKPRGP TSHEVSTWVK DATA SEQUENCE KILNLDKAGH GGTLDPKVTG VLPVALERAT KTIPMWHIPP KEYVCLMHLH DATA SEQUENCE RDASEEDILR VFKEFTGRIY QRXXXXXXXX XXXRIRKIHE LELLDKDGKD DATA SEQUENCE VLFRVKCQSG TYIRKLCEDI GEALGTSAHM QELRRTKSGC FEEKDAVYLQ DATA SEQUENCE DLLDAYVFWK EDGDEEELRR VIKPMEYGLR HLKKVVVKDS AVDAICHGAD DATA SEQUENCE VYVRGIAKLS KGIGKGETVL VETLKGEAVA VGKALMNTKE ILNADKGVAV DATA SEQUENCE DVERVYMDRG TYPRM 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.598 176.600 -0.004 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 18 L N 1.276 122.499 121.223 -0.001 0.000 2.334 18 L HA 0.739 5.078 4.340 -0.002 0.000 0.270 18 L C 0.195 177.063 176.870 -0.002 0.000 1.018 18 L CA -1.172 53.666 54.840 -0.004 0.000 0.811 18 L CB 1.749 43.806 42.059 -0.002 0.000 1.271 18 L HN 0.668 nan 8.230 nan 0.000 0.443 19 I N 1.445 122.012 120.570 -0.005 0.000 2.331 19 I HA 0.218 4.387 4.170 -0.002 0.000 0.292 19 I C -0.340 175.775 176.117 -0.003 0.000 0.998 19 I CA -0.727 60.571 61.300 -0.003 0.000 1.267 19 I CB 1.837 39.834 38.000 -0.005 0.000 1.386 19 I HN 0.186 nan 8.210 nan 0.000 0.476 20 V N 7.309 127.223 119.914 0.000 0.000 2.455 20 V HA 0.082 4.200 4.120 -0.002 0.000 0.273 20 V C 1.050 177.144 176.094 -0.000 0.000 1.045 20 V CA -0.131 62.169 62.300 0.001 0.000 0.976 20 V CB 1.137 32.963 31.823 0.005 0.000 0.993 20 V HN 0.801 nan 8.190 nan 0.000 0.475 21 K N 3.636 124.034 120.400 -0.002 0.000 2.168 21 K HA 0.198 4.517 4.320 -0.002 0.000 0.201 21 K C 0.609 177.209 176.600 -0.000 0.000 1.049 21 K CA 0.578 56.863 56.287 -0.002 0.000 0.974 21 K CB 0.504 33.001 32.500 -0.004 0.000 0.792 21 K HN 0.757 nan 8.250 nan 0.000 0.463 22 E N 0.813 121.013 120.200 -0.001 0.000 2.304 22 E HA 0.065 4.414 4.350 -0.002 0.000 0.277 22 E C -1.840 174.762 176.600 0.003 0.000 0.898 22 E CA -0.436 55.965 56.400 0.001 0.000 0.764 22 E CB 1.887 31.587 29.700 -0.001 0.000 1.216 22 E HN 0.155 nan 8.360 nan 0.000 0.419 23 E N 3.211 123.415 120.200 0.007 0.000 2.257 23 E HA 0.300 4.649 4.350 -0.002 0.000 0.278 23 E C -0.731 175.877 176.600 0.013 0.000 1.049 23 E CA -0.447 55.960 56.400 0.013 0.000 0.876 23 E CB 0.944 30.654 29.700 0.016 0.000 1.035 23 E HN 0.329 nan 8.360 nan 0.000 0.419 24 V N 1.194 121.116 119.914 0.014 0.000 3.007 24 V HA 0.545 4.663 4.120 -0.002 0.000 0.311 24 V C -0.658 175.449 176.094 0.022 0.000 1.120 24 V CA -1.085 61.222 62.300 0.013 0.000 0.980 24 V CB 2.016 33.839 31.823 -0.001 0.000 1.033 24 V HN 0.498 nan 8.190 nan 0.000 0.429 25 E N 0.979 121.196 120.200 0.028 0.000 2.248 25 E HA 0.571 4.920 4.350 -0.002 0.000 0.272 25 E C -0.501 176.106 176.600 0.012 0.000 1.008 25 E CA -0.259 56.167 56.400 0.043 0.000 0.856 25 E CB 1.997 31.735 29.700 0.063 0.000 1.120 25 E HN 0.917 nan 8.360 nan 0.000 0.397 26 T N 1.334 115.874 114.554 -0.024 0.000 2.885 26 T HA 0.224 4.573 4.350 -0.002 0.000 0.285 26 T C -0.407 174.187 174.700 -0.177 0.000 1.019 26 T CA -0.815 61.207 62.100 -0.129 0.000 1.010 26 T CB 0.713 69.404 68.868 -0.295 0.000 1.022 26 T HN 0.230 nan 8.240 nan 0.000 0.466 27 N N 3.345 122.001 118.700 -0.073 0.000 2.414 27 N HA 0.126 4.864 4.740 -0.002 0.000 0.256 27 N C 0.067 175.497 175.510 -0.133 0.000 1.029 27 N CA -0.466 52.595 53.050 0.017 0.000 0.948 27 N CB 0.539 39.182 38.487 0.261 0.000 1.102 27 N HN 0.745 nan 8.380 nan 0.000 0.496 28 W N 1.810 123.126 121.300 0.027 0.000 3.096 28 W HA 0.072 4.731 4.660 -0.002 0.000 0.241 28 W C 0.928 177.365 176.519 -0.138 0.000 1.316 28 W CA -0.374 56.957 57.345 -0.024 0.000 1.520 28 W CB 0.385 29.838 29.460 -0.012 0.000 1.128 28 W HN 0.492 nan 8.180 nan 0.000 0.707 29 D N -1.484 118.809 120.400 -0.178 0.000 2.348 29 D HA -0.014 4.624 4.640 -0.002 0.000 0.211 29 D C -0.396 175.439 176.300 -0.775 0.000 0.998 29 D CA 0.782 54.480 54.000 -0.503 0.000 0.873 29 D CB -0.019 40.321 40.800 -0.767 0.000 0.925 29 D HN 0.078 nan 8.370 nan 0.000 0.524 30 Y N -0.460 119.704 120.300 -0.227 0.000 2.409 30 Y HA 0.509 5.058 4.550 -0.002 0.000 0.343 30 Y C 1.279 176.826 175.900 -0.589 0.000 0.973 30 Y CA -0.943 56.870 58.100 -0.478 0.000 1.064 30 Y CB 1.767 39.761 38.460 -0.778 0.000 1.207 30 Y HN -0.011 nan 8.280 nan 0.000 0.452 31 G N 0.509 109.126 108.800 -0.305 0.000 2.641 31 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.254 31 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.254 31 G C -0.322 174.587 174.900 0.015 0.000 1.315 31 G CA -0.199 44.836 45.100 -0.108 0.000 0.907 31 G HN 1.842 nan 8.290 nan 0.000 0.572 32 C N -3.130 116.229 119.300 0.097 0.000 3.167 32 C HA 0.676 5.134 4.460 -0.002 0.000 0.348 32 C C -0.155 174.971 174.990 0.226 0.000 1.394 32 C CA -0.488 58.659 59.018 0.216 0.000 1.204 32 C CB 0.903 28.766 27.740 0.204 0.000 1.467 32 C HN 1.797 nan 8.230 nan 0.000 0.446 33 N N 2.037 120.942 118.700 0.341 0.000 2.483 33 N HA 0.362 5.100 4.740 -0.002 0.000 0.264 33 N C -0.729 174.897 175.510 0.193 0.000 1.197 33 N CA -0.859 52.363 53.050 0.287 0.000 0.927 33 N CB 0.977 39.652 38.487 0.313 0.000 1.065 33 N HN 0.575 nan 8.380 nan 0.000 0.461 34 P HA -0.203 nan 4.420 nan 0.000 0.217 34 P C 0.226 177.496 177.300 -0.049 0.000 1.148 34 P CA 1.616 64.725 63.100 0.016 0.000 0.828 34 P CB -0.096 31.578 31.700 -0.042 0.000 0.783 35 Y N -0.071 120.271 120.300 0.070 0.000 2.490 35 Y HA 0.090 4.639 4.550 -0.002 0.000 0.281 35 Y C 1.699 177.622 175.900 0.037 0.000 1.174 35 Y CA 0.539 58.665 58.100 0.043 0.000 1.295 35 Y CB -0.183 38.296 38.460 0.032 0.000 1.062 35 Y HN 0.047 nan 8.280 nan 0.000 0.522 36 E N -0.173 120.130 120.200 0.173 0.000 2.651 36 E HA 0.151 4.500 4.350 -0.002 0.000 0.208 36 E C 0.040 176.695 176.600 0.092 0.000 0.997 36 E CA -0.211 56.262 56.400 0.121 0.000 1.020 36 E CB 0.464 30.238 29.700 0.124 0.000 1.052 36 E HN 0.280 nan 8.360 nan 0.000 0.465 37 R N 1.350 121.895 120.500 0.074 0.000 2.641 37 R HA 0.250 4.588 4.340 -0.002 0.000 0.269 37 R C 0.641 176.968 176.300 0.044 0.000 1.074 37 R CA 0.087 56.227 56.100 0.067 0.000 1.133 37 R CB 0.256 30.597 30.300 0.068 0.000 1.029 37 R HN -0.028 nan 8.270 nan 0.000 0.488 38 K N 1.584 122.015 120.400 0.051 0.000 2.336 38 K HA -0.041 4.278 4.320 -0.002 0.000 0.262 38 K C 1.010 177.609 176.600 -0.002 0.000 0.992 38 K CA 0.058 56.367 56.287 0.037 0.000 0.927 38 K CB 0.081 32.616 32.500 0.058 0.000 0.956 38 K HN 0.655 nan 8.250 nan 0.000 0.495 39 I N 0.933 121.472 120.570 -0.052 0.000 2.194 39 I HA -0.237 3.932 4.170 -0.002 0.000 0.246 39 I C 2.029 178.044 176.117 -0.170 0.000 1.093 39 I CA 1.969 63.150 61.300 -0.199 0.000 1.355 39 I CB -0.161 37.578 38.000 -0.434 0.000 1.046 39 I HN 0.848 nan 8.210 nan 0.000 0.413 40 E N 0.437 120.617 120.200 -0.035 0.000 2.110 40 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 40 E C 1.884 178.492 176.600 0.013 0.000 0.988 40 E CA 1.538 57.954 56.400 0.026 0.000 0.804 40 E CB -0.366 29.398 29.700 0.106 0.000 0.745 40 E HN 0.538 nan 8.360 nan 0.000 0.458 41 D N -0.310 120.116 120.400 0.043 0.000 2.234 41 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 41 D C 1.864 178.235 176.300 0.119 0.000 0.962 41 D CA 0.293 54.356 54.000 0.105 0.000 0.855 41 D CB -0.032 40.871 40.800 0.172 0.000 0.951 41 D HN 0.100 nan 8.370 nan 0.000 0.500 42 L N 0.926 122.170 121.223 0.036 0.000 2.046 42 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 42 L C 2.021 178.887 176.870 -0.006 0.000 1.077 42 L CA 1.352 56.198 54.840 0.009 0.000 0.747 42 L CB -0.450 41.573 42.059 -0.060 0.000 0.896 42 L HN -0.069 nan 8.230 nan 0.000 0.432 43 I N -0.547 119.993 120.570 -0.049 0.000 2.252 43 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 43 I C 2.548 178.632 176.117 -0.055 0.000 1.102 43 I CA 1.362 62.632 61.300 -0.051 0.000 1.385 43 I CB -0.400 37.568 38.000 -0.055 0.000 1.064 43 I HN 0.298 nan 8.210 nan 0.000 0.414 44 K N 0.889 121.233 120.400 -0.093 0.000 2.074 44 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 44 K C 0.632 177.005 176.600 -0.377 0.000 1.048 44 K CA 1.802 57.931 56.287 -0.264 0.000 0.926 44 K CB -0.055 32.224 32.500 -0.369 0.000 0.713 44 K HN 0.316 nan 8.250 nan 0.000 0.444 45 Y N -0.080 120.221 120.300 0.001 0.000 2.736 45 Y HA 0.331 4.880 4.550 -0.002 0.000 0.293 45 Y C 0.496 176.395 175.900 -0.001 0.000 1.062 45 Y CA -0.792 57.309 58.100 0.002 0.000 1.247 45 Y CB 1.111 39.577 38.460 0.009 0.000 1.200 45 Y HN 0.041 nan 8.280 nan 0.000 0.552 46 G N -0.088 108.765 108.800 0.087 0.000 2.552 46 G HA2 0.659 4.617 3.960 -0.002 0.000 0.324 46 G HA3 0.659 4.617 3.960 -0.002 0.000 0.324 46 G C -1.371 173.579 174.900 0.082 0.000 1.217 46 G CA -0.656 44.481 45.100 0.063 0.000 0.989 46 G HN -0.052 nan 8.290 nan 0.000 0.490 47 V N -0.202 119.750 119.914 0.064 0.000 2.733 47 V HA 0.411 4.529 4.120 -0.002 0.000 0.306 47 V C -0.632 175.421 176.094 -0.070 0.000 1.084 47 V CA -0.648 61.679 62.300 0.045 0.000 0.905 47 V CB 1.914 33.797 31.823 0.100 0.000 1.010 47 V HN 0.564 nan 8.190 nan 0.000 0.424 48 V N 4.999 124.855 119.914 -0.096 0.000 2.384 48 V HA 0.385 4.503 4.120 -0.002 0.000 0.287 48 V C -0.069 175.899 176.094 -0.209 0.000 1.020 48 V CA -0.642 61.587 62.300 -0.118 0.000 0.850 48 V CB 1.909 33.699 31.823 -0.055 0.000 0.987 48 V HN 0.625 nan 8.190 nan 0.000 0.436 49 V N 6.608 126.368 119.914 -0.257 0.000 2.339 49 V HA 0.218 4.337 4.120 -0.002 0.000 0.261 49 V C 0.258 176.263 176.094 -0.148 0.000 1.058 49 V CA -0.266 61.850 62.300 -0.307 0.000 0.897 49 V CB 1.059 32.700 31.823 -0.302 0.000 1.052 49 V HN 0.621 nan 8.190 nan 0.000 0.480 50 V N 3.669 123.522 119.914 -0.101 0.000 2.607 50 V HA 0.244 4.363 4.120 -0.002 0.000 0.289 50 V C 0.366 176.459 176.094 -0.002 0.000 1.053 50 V CA -0.470 61.817 62.300 -0.022 0.000 0.996 50 V CB 1.791 33.627 31.823 0.021 0.000 0.995 50 V HN 0.827 nan 8.190 nan 0.000 0.476 51 D N 4.121 124.554 120.400 0.055 0.000 2.441 51 D HA 0.103 4.742 4.640 -0.002 0.000 0.221 51 D C 0.201 176.575 176.300 0.122 0.000 1.156 51 D CA -0.366 53.687 54.000 0.087 0.000 0.896 51 D CB 0.445 41.336 40.800 0.152 0.000 1.028 51 D HN 0.530 nan 8.370 nan 0.000 0.509 52 K N 4.403 124.847 120.400 0.072 0.000 2.472 52 K HA 0.087 4.406 4.320 -0.002 0.000 0.280 52 K C -2.348 174.301 176.600 0.080 0.000 1.028 52 K CA -0.894 55.437 56.287 0.073 0.000 1.045 52 K CB 0.488 33.007 32.500 0.032 0.000 0.902 52 K HN 0.212 nan 8.250 nan 0.000 0.478 53 P HA 0.101 nan 4.420 nan 0.000 0.276 53 P C -1.182 176.155 177.300 0.062 0.000 1.244 53 P CA -0.396 62.746 63.100 0.071 0.000 0.801 53 P CB 0.641 32.397 31.700 0.092 0.000 1.006 54 R N 1.309 121.833 120.500 0.041 0.000 2.347 54 R HA 0.426 4.764 4.340 -0.002 0.000 0.304 54 R C 0.863 177.188 176.300 0.043 0.000 1.072 54 R CA 0.914 57.036 56.100 0.035 0.000 0.980 54 R CB -0.615 29.700 30.300 0.024 0.000 0.986 54 R HN 0.817 nan 8.270 nan 0.000 0.448 55 G N 4.726 113.549 108.800 0.038 0.000 3.038 55 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.197 55 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.197 55 G C -2.330 172.588 174.900 0.029 0.000 1.925 55 G CA -0.439 44.685 45.100 0.041 0.000 1.405 55 G HN 0.610 nan 8.290 nan 0.000 0.524 56 P HA 0.415 nan 4.420 nan 0.000 0.274 56 P C 0.465 177.713 177.300 -0.086 0.000 1.246 56 P CA 0.785 63.853 63.100 -0.053 0.000 0.795 56 P CB 0.541 32.173 31.700 -0.112 0.000 1.006 57 T N -2.670 111.803 114.554 -0.135 0.000 2.816 57 T HA 0.183 4.532 4.350 -0.002 0.000 0.282 57 T C 1.308 175.909 174.700 -0.166 0.000 0.993 57 T CA -0.376 61.659 62.100 -0.108 0.000 0.994 57 T CB 0.054 68.877 68.868 -0.075 0.000 1.025 57 T HN 0.188 nan 8.240 nan 0.000 0.529 58 S N -0.379 115.204 115.700 -0.196 0.000 2.402 58 S HA -0.146 4.323 4.470 -0.002 0.000 0.229 58 S C 1.768 176.124 174.600 -0.408 0.000 1.021 58 S CA 0.850 58.815 58.200 -0.392 0.000 0.974 58 S CB -0.746 62.059 63.200 -0.657 0.000 0.800 58 S HN 0.870 nan 8.310 nan 0.000 0.484 59 H N 1.501 120.410 119.070 -0.269 0.000 2.353 59 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 59 H C 1.843 177.057 175.328 -0.189 0.000 1.090 59 H CA 1.615 57.617 56.048 -0.078 0.000 1.327 59 H CB -0.020 29.736 29.762 -0.010 0.000 1.383 59 H HN 0.498 nan 8.280 nan 0.000 0.508 60 E N -0.076 119.981 120.200 -0.239 0.000 2.118 60 E HA -0.118 4.230 4.350 -0.002 0.000 0.195 60 E C 2.507 178.644 176.600 -0.772 0.000 0.992 60 E CA 1.211 57.261 56.400 -0.583 0.000 0.804 60 E CB 0.174 29.426 29.700 -0.747 0.000 0.741 60 E HN 0.241 nan 8.360 nan 0.000 0.458 61 V N 1.540 121.175 119.914 -0.465 0.000 2.295 61 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 61 V C 2.535 178.599 176.094 -0.052 0.000 1.049 61 V CA 2.080 64.294 62.300 -0.143 0.000 1.024 61 V CB -0.672 31.129 31.823 -0.037 0.000 0.648 61 V HN 0.367 nan 8.190 nan 0.000 0.447 62 S N -0.679 114.958 115.700 -0.105 0.000 2.399 62 S HA -0.220 4.249 4.470 -0.002 0.000 0.231 62 S C 1.915 176.454 174.600 -0.102 0.000 1.022 62 S CA 1.858 60.034 58.200 -0.040 0.000 0.983 62 S CB -0.813 62.418 63.200 0.051 0.000 0.803 62 S HN 0.572 nan 8.310 nan 0.000 0.480 63 T N 0.969 115.378 114.554 -0.241 0.000 2.708 63 T HA -0.055 4.293 4.350 -0.002 0.000 0.266 63 T C 1.375 176.075 174.700 -0.000 0.000 1.037 63 T CA 1.273 63.255 62.100 -0.197 0.000 1.146 63 T CB -0.396 68.291 68.868 -0.302 0.000 0.865 63 T HN 0.502 nan 8.240 nan 0.000 0.435 64 W N 1.154 122.409 121.300 -0.075 0.000 2.355 64 W HA -0.050 4.609 4.660 -0.002 0.000 0.309 64 W C 2.406 178.882 176.519 -0.072 0.000 1.206 64 W CA -0.043 57.265 57.345 -0.062 0.000 1.284 64 W CB -1.494 27.937 29.460 -0.048 0.000 1.145 64 W HN 0.084 nan 8.180 nan 0.000 0.502 65 V N 0.697 120.715 119.914 0.174 0.000 2.332 65 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 65 V C 2.404 178.499 176.094 0.003 0.000 1.055 65 V CA 2.351 64.688 62.300 0.061 0.000 1.038 65 V CB -0.929 30.920 31.823 0.043 0.000 0.651 65 V HN 0.117 nan 8.190 nan 0.000 0.450 66 K N 0.120 120.522 120.400 0.003 0.000 2.063 66 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 66 K C 2.214 178.793 176.600 -0.036 0.000 1.048 66 K CA 1.688 57.961 56.287 -0.024 0.000 0.928 66 K CB -0.102 32.380 32.500 -0.030 0.000 0.713 66 K HN 0.432 nan 8.250 nan 0.000 0.442 67 K N 0.284 120.682 120.400 -0.003 0.000 2.062 67 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 67 K C 2.163 178.703 176.600 -0.099 0.000 1.051 67 K CA 1.327 57.604 56.287 -0.016 0.000 0.941 67 K CB -0.112 32.421 32.500 0.055 0.000 0.719 67 K HN 0.161 nan 8.250 nan 0.000 0.440 68 I N 1.321 121.825 120.570 -0.109 0.000 2.163 68 I HA -0.275 3.893 4.170 -0.002 0.000 0.243 68 I C 1.808 177.599 176.117 -0.544 0.000 1.085 68 I CA 1.397 62.562 61.300 -0.224 0.000 1.347 68 I CB -0.135 37.784 38.000 -0.135 0.000 1.044 68 I HN 0.119 nan 8.210 nan 0.000 0.408 69 L N 0.389 121.360 121.223 -0.420 0.000 2.611 69 L HA 0.137 4.476 4.340 -0.002 0.000 0.229 69 L C 0.094 176.766 176.870 -0.331 0.000 1.137 69 L CA -0.040 54.486 54.840 -0.523 0.000 0.901 69 L CB -0.494 41.461 42.059 -0.174 0.000 1.098 69 L HN 0.313 nan 8.230 nan 0.000 0.456 70 N N 1.563 120.108 118.700 -0.258 0.000 2.705 70 N HA -0.170 4.569 4.740 -0.002 0.000 0.255 70 N C -0.428 175.069 175.510 -0.021 0.000 1.008 70 N CA 0.828 53.826 53.050 -0.085 0.000 0.742 70 N CB -1.116 37.369 38.487 -0.003 0.000 0.906 70 N HN 0.348 nan 8.380 nan 0.000 0.541 71 L N -0.354 120.848 121.223 -0.034 0.000 2.365 71 L HA 0.344 4.683 4.340 -0.002 0.000 0.267 71 L C 1.263 178.125 176.870 -0.013 0.000 1.033 71 L CA -0.816 54.015 54.840 -0.015 0.000 0.802 71 L CB 0.688 42.732 42.059 -0.026 0.000 1.267 71 L HN -0.150 nan 8.230 nan 0.000 0.457 72 D N -0.503 119.890 120.400 -0.012 0.000 2.355 72 D HA 0.088 4.726 4.640 -0.002 0.000 0.206 72 D C 0.144 176.432 176.300 -0.020 0.000 1.010 72 D CA 0.863 54.856 54.000 -0.012 0.000 0.875 72 D CB 0.578 41.373 40.800 -0.009 0.000 0.966 72 D HN 0.269 nan 8.370 nan 0.000 0.512 73 K N 0.061 120.444 120.400 -0.028 0.000 2.523 73 K HA 0.671 4.990 4.320 -0.002 0.000 0.257 73 K C -1.931 174.645 176.600 -0.039 0.000 0.932 73 K CA -0.697 55.569 56.287 -0.035 0.000 0.812 73 K CB 2.390 34.867 32.500 -0.039 0.000 1.326 73 K HN -0.065 nan 8.250 nan 0.000 0.433 74 A N 1.641 124.435 122.820 -0.043 0.000 2.604 74 A HA 0.811 5.130 4.320 -0.002 0.000 0.295 74 A C -1.319 176.236 177.584 -0.049 0.000 1.067 74 A CA -0.371 51.644 52.037 -0.036 0.000 0.683 74 A CB 1.890 20.874 19.000 -0.025 0.000 1.281 74 A HN 0.781 nan 8.150 nan 0.000 0.407 75 G N 1.022 109.799 108.800 -0.039 0.000 2.746 75 G HA2 0.617 4.576 3.960 -0.002 0.000 0.297 75 G HA3 0.617 4.576 3.960 -0.002 0.000 0.297 75 G C -0.846 174.047 174.900 -0.011 0.000 1.426 75 G CA -0.469 44.578 45.100 -0.088 0.000 0.989 75 G HN 1.241 nan 8.290 nan 0.000 0.520 76 H N 0.031 119.126 119.070 0.041 0.000 2.523 76 H HA 0.784 5.339 4.556 -0.002 0.000 0.345 76 H C 0.599 176.042 175.328 0.192 0.000 1.261 76 H CA -0.223 55.900 56.048 0.125 0.000 1.343 76 H CB 1.511 31.315 29.762 0.071 0.000 1.650 76 H HN 0.673 nan 8.280 nan 0.000 0.591 77 G N -0.721 108.376 108.800 0.494 0.000 3.022 77 G HA2 0.325 4.284 3.960 -0.002 0.000 0.157 77 G HA3 0.325 4.284 3.960 -0.002 0.000 0.157 77 G C 0.188 175.317 174.900 0.381 0.000 1.468 77 G CA -0.521 44.876 45.100 0.494 0.000 1.058 77 G HN 0.790 nan 8.290 nan 0.000 0.581 78 G N 0.460 109.448 108.800 0.312 0.000 2.101 78 G HA2 0.313 4.272 3.960 -0.002 0.000 0.262 78 G HA3 0.313 4.272 3.960 -0.002 0.000 0.262 78 G C 0.427 175.454 174.900 0.211 0.000 1.041 78 G CA 0.364 45.596 45.100 0.220 0.000 1.002 78 G HN 0.450 nan 8.290 nan 0.000 0.403 79 T N 3.235 117.914 114.554 0.209 0.000 2.908 79 T HA 0.168 4.516 4.350 -0.002 0.000 0.301 79 T C 0.727 175.467 174.700 0.066 0.000 1.019 79 T CA 0.400 62.586 62.100 0.144 0.000 1.152 79 T CB 0.468 69.426 68.868 0.151 0.000 0.966 79 T HN 0.278 nan 8.240 nan 0.000 0.540 80 L N 3.318 124.547 121.223 0.011 0.000 2.334 80 L HA 0.415 4.754 4.340 -0.002 0.000 0.276 80 L C 0.453 177.325 176.870 0.003 0.000 1.014 80 L CA -1.203 53.655 54.840 0.031 0.000 0.815 80 L CB 1.460 43.537 42.059 0.030 0.000 1.268 80 L HN 0.545 nan 8.230 nan 0.000 0.428 81 D N 2.856 123.269 120.400 0.021 0.000 2.361 81 D HA 0.080 4.718 4.640 -0.002 0.000 0.239 81 D C -1.517 174.786 176.300 0.005 0.000 1.200 81 D CA -1.336 52.673 54.000 0.014 0.000 0.915 81 D CB 0.900 41.716 40.800 0.027 0.000 1.170 81 D HN 0.254 nan 8.370 nan 0.000 0.444 82 P HA -0.168 nan 4.420 nan 0.000 0.216 82 P C 0.915 178.222 177.300 0.011 0.000 1.154 82 P CA 1.492 64.590 63.100 -0.002 0.000 0.865 82 P CB 0.268 31.966 31.700 -0.002 0.000 0.789 83 K N -1.530 118.881 120.400 0.018 0.000 2.444 83 K HA 0.136 4.455 4.320 -0.002 0.000 0.193 83 K C 0.803 177.419 176.600 0.028 0.000 1.024 83 K CA 0.123 56.423 56.287 0.023 0.000 1.077 83 K CB -0.702 31.813 32.500 0.025 0.000 0.833 83 K HN 0.042 nan 8.250 nan 0.000 0.517 84 V N 2.438 122.370 119.914 0.031 0.000 2.509 84 V HA 0.334 4.453 4.120 -0.002 0.000 0.284 84 V C 0.724 176.845 176.094 0.044 0.000 1.047 84 V CA -0.480 61.846 62.300 0.044 0.000 0.952 84 V CB 1.380 33.240 31.823 0.062 0.000 0.988 84 V HN 0.529 nan 8.190 nan 0.000 0.469 85 T N 0.950 115.533 114.554 0.049 0.000 2.905 85 T HA 0.945 5.293 4.350 -0.002 0.000 0.283 85 T C 0.167 174.893 174.700 0.044 0.000 1.031 85 T CA 0.027 62.155 62.100 0.047 0.000 1.002 85 T CB 1.804 70.700 68.868 0.047 0.000 1.200 85 T HN 1.875 nan 8.240 nan 0.000 0.560 86 G N -0.500 108.324 108.800 0.039 0.000 2.409 86 G HA2 0.050 4.009 3.960 -0.002 0.000 0.421 86 G HA3 0.050 4.009 3.960 -0.002 0.000 0.421 86 G C -0.615 174.279 174.900 -0.010 0.000 1.259 86 G CA -0.558 44.550 45.100 0.013 0.000 1.011 86 G HN 1.464 nan 8.290 nan 0.000 0.497 87 V N 0.453 120.339 119.914 -0.047 0.000 2.486 87 V HA 0.290 4.409 4.120 -0.002 0.000 0.290 87 V C 0.586 176.639 176.094 -0.069 0.000 0.991 87 V CA 1.158 63.418 62.300 -0.068 0.000 1.142 87 V CB 0.503 32.277 31.823 -0.081 0.000 0.926 87 V HN 1.094 nan 8.190 nan 0.000 0.472 88 L N 9.429 130.608 121.223 -0.073 0.000 2.462 88 L HA 0.576 4.915 4.340 -0.002 0.000 0.255 88 L C -2.562 174.246 176.870 -0.103 0.000 1.076 88 L CA -1.713 53.097 54.840 -0.050 0.000 0.920 88 L CB 1.787 43.833 42.059 -0.022 0.000 1.214 88 L HN 0.344 nan 8.230 nan 0.000 0.472 89 P HA 0.159 nan 4.420 nan 0.000 0.267 89 P C -1.086 176.203 177.300 -0.018 0.000 1.205 89 P CA 0.083 62.917 63.100 -0.445 0.000 0.765 89 P CB 1.005 32.088 31.700 -1.029 0.000 0.828 90 V N 3.469 123.380 119.914 -0.005 0.000 2.380 90 V HA 0.494 4.613 4.120 -0.002 0.000 0.286 90 V C 0.309 176.506 176.094 0.172 0.000 1.015 90 V CA -0.902 61.483 62.300 0.142 0.000 0.834 90 V CB 1.193 33.059 31.823 0.070 0.000 1.009 90 V HN 0.621 nan 8.190 nan 0.000 0.428 91 A N 6.514 129.507 122.820 0.288 0.000 2.425 91 A HA 0.725 5.044 4.320 -0.002 0.000 0.249 91 A C -0.351 177.270 177.584 0.061 0.000 1.084 91 A CA -0.061 52.099 52.037 0.205 0.000 0.781 91 A CB 0.204 19.234 19.000 0.051 0.000 1.019 91 A HN 0.808 nan 8.150 nan 0.000 0.490 92 L N 2.475 123.722 121.223 0.040 0.000 2.317 92 L HA 0.400 4.738 4.340 -0.002 0.000 0.281 92 L C 0.754 177.600 176.870 -0.039 0.000 1.024 92 L CA -0.815 54.022 54.840 -0.005 0.000 0.810 92 L CB 1.053 43.108 42.059 -0.007 0.000 1.240 92 L HN 0.951 nan 8.230 nan 0.000 0.427 93 E N 1.695 121.860 120.200 -0.057 0.000 3.422 93 E HA -0.328 4.020 4.350 -0.002 0.000 0.426 93 E C 1.408 177.949 176.600 -0.098 0.000 1.588 93 E CA 1.624 57.972 56.400 -0.086 0.000 1.437 93 E CB -0.622 29.004 29.700 -0.123 0.000 1.496 93 E HN 0.633 nan 8.360 nan 0.000 0.445 94 R N 0.896 121.301 120.500 -0.158 0.000 2.152 94 R HA 0.062 4.401 4.340 -0.002 0.000 0.232 94 R C 2.262 178.541 176.300 -0.035 0.000 1.117 94 R CA 1.379 57.413 56.100 -0.110 0.000 0.981 94 R CB -0.862 29.297 30.300 -0.235 0.000 0.870 94 R HN 0.507 nan 8.270 nan 0.000 0.451 95 A N 1.214 124.019 122.820 -0.026 0.000 2.125 95 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 95 A C 2.144 179.653 177.584 -0.126 0.000 1.156 95 A CA 1.875 53.901 52.037 -0.017 0.000 0.671 95 A CB -0.796 18.251 19.000 0.078 0.000 0.794 95 A HN 0.503 nan 8.150 nan 0.000 0.459 96 T N -1.810 112.670 114.554 -0.123 0.000 2.929 96 T HA -0.131 4.217 4.350 -0.002 0.000 0.271 96 T C 1.608 176.178 174.700 -0.217 0.000 1.085 96 T CA 1.529 63.516 62.100 -0.190 0.000 1.125 96 T CB -0.360 68.430 68.868 -0.130 0.000 0.874 96 T HN 0.589 nan 8.240 nan 0.000 0.494 97 K N 1.204 121.516 120.400 -0.147 0.000 2.283 97 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 97 K C 2.579 179.088 176.600 -0.152 0.000 1.048 97 K CA 1.581 57.826 56.287 -0.070 0.000 0.948 97 K CB -0.285 32.269 32.500 0.090 0.000 0.742 97 K HN 0.677 nan 8.250 nan 0.000 0.458 98 T N -1.326 112.970 114.554 -0.429 0.000 3.081 98 T HA 0.098 4.446 4.350 -0.002 0.000 0.255 98 T C 1.797 176.119 174.700 -0.631 0.000 1.113 98 T CA 0.047 61.816 62.100 -0.551 0.000 1.082 98 T CB -0.263 68.260 68.868 -0.576 0.000 0.939 98 T HN 0.044 nan 8.240 nan 0.000 0.506 99 I N 2.052 122.099 120.570 -0.871 0.000 2.236 99 I HA -0.115 4.054 4.170 -0.002 0.000 0.249 99 I C -0.658 175.155 176.117 -0.507 0.000 1.102 99 I CA 1.299 61.886 61.300 -1.190 0.000 1.365 99 I CB -1.304 36.216 38.000 -0.800 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.420 100 P HA -0.151 nan 4.420 nan 0.000 0.223 100 P C 1.571 179.003 177.300 0.221 0.000 1.144 100 P CA 1.227 64.346 63.100 0.032 0.000 0.783 100 P CB -0.005 31.717 31.700 0.037 0.000 0.771 101 M N -3.373 116.308 119.600 0.135 0.000 2.514 101 M HA 0.033 4.512 4.480 -0.002 0.000 0.258 101 M C 1.248 177.770 176.300 0.370 0.000 1.119 101 M CA 0.736 56.194 55.300 0.264 0.000 1.111 101 M CB -1.257 31.523 32.600 0.299 0.000 1.390 101 M HN 0.062 nan 8.290 nan 0.000 0.475 102 W N 1.253 122.633 121.300 0.133 0.000 2.392 102 W HA -0.122 4.537 4.660 -0.002 0.000 0.279 102 W C 2.547 179.051 176.519 -0.025 0.000 1.225 102 W CA 1.340 58.707 57.345 0.037 0.000 1.233 102 W CB -1.605 27.929 29.460 0.123 0.000 1.122 102 W HN 0.515 nan 8.180 nan 0.000 0.561 103 H N -0.967 118.237 119.070 0.222 0.000 2.524 103 H HA 0.002 4.556 4.556 -0.002 0.000 0.282 103 H C 1.905 177.277 175.328 0.074 0.000 1.016 103 H CA 1.217 57.342 56.048 0.127 0.000 1.270 103 H CB -0.776 29.051 29.762 0.110 0.000 1.394 103 H HN 0.145 nan 8.280 nan 0.000 0.568 104 I N 2.015 122.253 120.570 -0.553 0.000 2.099 104 I HA -0.121 4.048 4.170 -0.002 0.000 0.239 104 I C -0.819 175.192 176.117 -0.177 0.000 1.066 104 I CA 0.519 61.603 61.300 -0.359 0.000 1.324 104 I CB -1.335 36.585 38.000 -0.134 0.000 1.037 104 I HN 0.282 nan 8.210 nan 0.000 0.401 105 P HA 0.128 nan 4.420 nan 0.000 0.273 105 P C -2.452 174.762 177.300 -0.144 0.000 1.250 105 P CA -0.986 61.979 63.100 -0.225 0.000 0.793 105 P CB -0.440 31.039 31.700 -0.367 0.000 1.011 106 P HA 0.240 nan 4.420 nan 0.000 0.274 106 P C -0.486 176.758 177.300 -0.092 0.000 1.246 106 P CA -0.066 62.968 63.100 -0.110 0.000 0.795 106 P CB 1.017 32.528 31.700 -0.315 0.000 1.006 107 K N 0.029 120.418 120.400 -0.019 0.000 2.238 107 K HA 0.488 4.806 4.320 -0.002 0.000 0.239 107 K C -0.238 176.323 176.600 -0.065 0.000 0.987 107 K CA -0.633 55.606 56.287 -0.080 0.000 0.857 107 K CB 1.631 34.108 32.500 -0.038 0.000 1.154 107 K HN 0.473 nan 8.250 nan 0.000 0.439 108 E N 1.368 121.434 120.200 -0.222 0.000 2.314 108 E HA 0.358 4.707 4.350 -0.002 0.000 0.272 108 E C -1.716 174.724 176.600 -0.267 0.000 0.884 108 E CA -0.615 55.721 56.400 -0.106 0.000 0.753 108 E CB 1.209 30.862 29.700 -0.077 0.000 1.213 108 E HN 0.417 nan 8.360 nan 0.000 0.432 109 Y N 0.512 120.793 120.300 -0.031 0.000 2.588 109 Y HA 0.483 5.031 4.550 -0.002 0.000 0.343 109 Y C -0.642 175.187 175.900 -0.118 0.000 1.065 109 Y CA -0.883 57.177 58.100 -0.066 0.000 1.038 109 Y CB 1.994 40.408 38.460 -0.075 0.000 1.297 109 Y HN 0.225 nan 8.280 nan 0.000 0.467 110 V N 1.788 121.720 119.914 0.030 0.000 2.459 110 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 110 V C -0.747 175.224 176.094 -0.206 0.000 1.029 110 V CA -0.731 61.508 62.300 -0.102 0.000 0.874 110 V CB 1.471 33.261 31.823 -0.055 0.000 0.985 110 V HN 0.918 nan 8.190 nan 0.000 0.438 111 C N 6.847 125.848 119.300 -0.499 0.000 2.547 111 C HA 0.774 5.233 4.460 -0.002 0.000 0.313 111 C C -0.977 173.735 174.990 -0.464 0.000 1.191 111 C CA -0.729 57.950 59.018 -0.565 0.000 1.474 111 C CB 1.115 28.311 27.740 -0.908 0.000 2.081 111 C HN 0.839 nan 8.230 nan 0.000 0.476 112 L N 7.271 128.372 121.223 -0.202 0.000 2.276 112 L HA 0.670 5.008 4.340 -0.002 0.000 0.286 112 L C -0.338 176.522 176.870 -0.018 0.000 1.024 112 L CA -0.104 54.695 54.840 -0.068 0.000 0.826 112 L CB 1.061 43.104 42.059 -0.027 0.000 1.211 112 L HN 0.905 nan 8.230 nan 0.000 0.422 113 M N 5.009 124.654 119.600 0.076 0.000 2.336 113 M HA 0.381 4.860 4.480 -0.002 0.000 0.342 113 M C -1.518 174.793 176.300 0.019 0.000 1.128 113 M CA -0.442 54.905 55.300 0.079 0.000 1.016 113 M CB 1.066 33.826 32.600 0.266 0.000 1.665 113 M HN 0.736 nan 8.290 nan 0.000 0.445 114 H N 6.288 125.213 119.070 -0.242 0.000 2.638 114 H HA 0.402 4.956 4.556 -0.002 0.000 0.317 114 H C -1.506 173.773 175.328 -0.083 0.000 1.006 114 H CA -0.528 55.399 56.048 -0.201 0.000 1.222 114 H CB 0.890 30.462 29.762 -0.316 0.000 1.419 114 H HN 0.774 nan 8.280 nan 0.000 0.489 115 L N 4.141 125.137 121.223 -0.378 0.000 2.439 115 L HA 0.016 4.354 4.340 -0.002 0.000 0.269 115 L C 2.111 178.870 176.870 -0.185 0.000 1.179 115 L CA -0.171 54.554 54.840 -0.193 0.000 0.828 115 L CB 0.737 42.702 42.059 -0.158 0.000 1.106 115 L HN 0.695 nan 8.230 nan 0.000 0.467 116 H N 1.280 120.320 119.070 -0.051 0.000 2.436 116 H HA 0.001 4.556 4.556 -0.002 0.000 0.294 116 H C 0.325 175.647 175.328 -0.010 0.000 1.048 116 H CA 0.440 56.506 56.048 0.030 0.000 1.353 116 H CB 0.466 30.267 29.762 0.065 0.000 1.414 116 H HN 0.396 nan 8.280 nan 0.000 0.536 117 R N 0.693 121.145 120.500 -0.080 0.000 2.673 117 R HA 0.160 4.499 4.340 -0.002 0.000 0.281 117 R C -1.635 174.609 176.300 -0.093 0.000 0.991 117 R CA -0.574 55.453 56.100 -0.122 0.000 0.896 117 R CB 1.293 31.549 30.300 -0.074 0.000 1.201 117 R HN 0.367 nan 8.270 nan 0.000 0.457 118 D N 1.365 121.710 120.400 -0.092 0.000 2.423 118 D HA 0.443 5.082 4.640 -0.002 0.000 0.238 118 D C -0.530 175.730 176.300 -0.065 0.000 1.142 118 D CA 1.053 55.005 54.000 -0.080 0.000 0.884 118 D CB 1.369 42.131 40.800 -0.063 0.000 1.199 118 D HN 0.858 nan 8.370 nan 0.000 0.438 119 A N 1.766 124.544 122.820 -0.071 0.000 2.454 119 A HA 0.586 4.905 4.320 -0.002 0.000 0.302 119 A C -0.200 177.340 177.584 -0.073 0.000 1.079 119 A CA -0.489 51.507 52.037 -0.069 0.000 0.731 119 A CB 1.199 20.151 19.000 -0.080 0.000 1.299 119 A HN 0.617 nan 8.150 nan 0.000 0.413 120 S N 0.111 115.771 115.700 -0.067 0.000 2.585 120 S HA 0.149 4.618 4.470 -0.002 0.000 0.273 120 S C 0.820 175.366 174.600 -0.091 0.000 1.339 120 S CA 0.588 58.749 58.200 -0.065 0.000 1.028 120 S CB 0.978 64.147 63.200 -0.051 0.000 0.906 120 S HN 0.879 nan 8.310 nan 0.000 0.528 121 E N 0.858 121.009 120.200 -0.083 0.000 2.153 121 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 121 E C 1.344 177.873 176.600 -0.118 0.000 0.988 121 E CA 1.397 57.735 56.400 -0.104 0.000 0.811 121 E CB -0.123 29.536 29.700 -0.069 0.000 0.746 121 E HN 0.804 nan 8.360 nan 0.000 0.466 122 E N 0.962 121.112 120.200 -0.082 0.000 2.077 122 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 122 E C 1.716 178.263 176.600 -0.088 0.000 0.989 122 E CA 1.351 57.709 56.400 -0.071 0.000 0.800 122 E CB -0.110 29.563 29.700 -0.045 0.000 0.746 122 E HN 0.315 nan 8.360 nan 0.000 0.452 123 D N -0.046 120.299 120.400 -0.092 0.000 2.144 123 D HA -0.091 4.547 4.640 -0.002 0.000 0.200 123 D C 1.997 178.205 176.300 -0.154 0.000 0.978 123 D CA 0.724 54.670 54.000 -0.091 0.000 0.833 123 D CB -0.030 40.727 40.800 -0.072 0.000 0.961 123 D HN 0.208 nan 8.370 nan 0.000 0.470 124 I N 0.760 121.182 120.570 -0.247 0.000 2.202 124 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 124 I C 2.482 178.220 176.117 -0.631 0.000 1.091 124 I CA 0.631 61.639 61.300 -0.487 0.000 1.368 124 I CB -0.116 37.547 38.000 -0.561 0.000 1.058 124 I HN -0.037 nan 8.210 nan 0.000 0.410 125 L N 0.120 121.107 121.223 -0.393 0.000 2.046 125 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 125 L C 2.813 179.643 176.870 -0.067 0.000 1.077 125 L CA 1.228 55.937 54.840 -0.219 0.000 0.747 125 L CB -0.655 41.344 42.059 -0.100 0.000 0.896 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 R N 0.212 120.675 120.500 -0.062 0.000 2.073 126 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 126 R C 2.152 178.490 176.300 0.064 0.000 1.134 126 R CA 1.659 57.763 56.100 0.006 0.000 0.952 126 R CB -0.323 29.973 30.300 -0.005 0.000 0.850 126 R HN 0.204 nan 8.270 nan 0.000 0.433 127 V N 0.785 120.726 119.914 0.045 0.000 2.490 127 V HA -0.211 3.908 4.120 -0.002 0.000 0.250 127 V C 2.187 178.499 176.094 0.364 0.000 1.061 127 V CA 1.627 64.037 62.300 0.183 0.000 1.064 127 V CB -0.592 31.291 31.823 0.101 0.000 0.670 127 V HN 0.303 nan 8.190 nan 0.000 0.461 128 F N 0.204 120.161 119.950 0.012 0.000 2.171 128 F HA -0.194 4.332 4.527 -0.002 0.000 0.300 128 F C 2.500 178.345 175.800 0.074 0.000 1.090 128 F CA 1.164 59.157 58.000 -0.011 0.000 1.293 128 F CB -0.101 38.860 39.000 -0.066 0.000 1.013 128 F HN 0.138 nan 8.300 nan 0.000 0.486 129 K N 0.437 120.992 120.400 0.259 0.000 2.057 129 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 129 K C 1.673 178.357 176.600 0.140 0.000 1.050 129 K CA 1.376 57.758 56.287 0.158 0.000 0.935 129 K CB -0.272 32.292 32.500 0.106 0.000 0.715 129 K HN 0.302 nan 8.250 nan 0.000 0.439 130 E N -0.092 120.209 120.200 0.168 0.000 2.160 130 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 130 E C 1.506 178.121 176.600 0.025 0.000 0.991 130 E CA 1.102 57.558 56.400 0.094 0.000 0.810 130 E CB -0.044 29.724 29.700 0.114 0.000 0.742 130 E HN 0.216 nan 8.360 nan 0.000 0.466 131 F N 0.462 120.431 119.950 0.032 0.000 2.743 131 F HA 0.040 4.566 4.527 -0.002 0.000 0.297 131 F C 0.969 176.753 175.800 -0.027 0.000 1.131 131 F CA 0.408 58.408 58.000 -0.000 0.000 1.426 131 F CB 0.268 39.255 39.000 -0.021 0.000 1.116 131 F HN -0.288 nan 8.300 nan 0.000 0.583 132 T N 1.278 115.909 114.554 0.128 0.000 2.784 132 T HA 0.455 4.803 4.350 -0.002 0.000 0.291 132 T C 0.615 175.315 174.700 0.001 0.000 0.942 132 T CA 0.846 62.979 62.100 0.055 0.000 1.161 132 T CB -0.037 68.868 68.868 0.061 0.000 0.885 132 T HN 0.584 nan 8.240 nan 0.000 0.534 133 G N 3.862 112.637 108.800 -0.042 0.000 2.295 133 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.195 133 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.195 133 G C -1.040 173.788 174.900 -0.119 0.000 1.269 133 G CA -1.124 43.926 45.100 -0.082 0.000 1.170 133 G HN 0.709 nan 8.290 nan 0.000 0.511 134 R N 0.487 120.909 120.500 -0.129 0.000 2.390 134 R HA 0.649 4.988 4.340 -0.002 0.000 0.291 134 R C 0.482 176.657 176.300 -0.209 0.000 1.070 134 R CA 0.381 56.369 56.100 -0.187 0.000 1.014 134 R CB 0.705 30.883 30.300 -0.203 0.000 1.007 134 R HN 0.788 nan 8.270 nan 0.000 0.466 135 I N -1.736 118.679 120.570 -0.259 0.000 3.279 135 I HA 0.533 4.702 4.170 -0.002 0.000 0.315 135 I C -1.419 174.508 176.117 -0.315 0.000 1.187 135 I CA -1.405 59.784 61.300 -0.186 0.000 0.953 135 I CB 1.929 39.911 38.000 -0.029 0.000 1.279 135 I HN 0.344 nan 8.210 nan 0.000 0.465 136 Y N 0.630 120.926 120.300 -0.007 0.000 2.446 136 Y HA 0.701 5.250 4.550 -0.002 0.000 0.345 136 Y C -0.439 175.479 175.900 0.030 0.000 0.984 136 Y CA -0.482 57.624 58.100 0.010 0.000 1.058 136 Y CB 2.080 40.536 38.460 -0.008 0.000 1.220 136 Y HN 0.508 nan 8.280 nan 0.000 0.455 137 Q N 0.861 120.766 119.800 0.174 0.000 2.435 137 Q HA 0.680 5.019 4.340 -0.002 0.000 0.282 137 Q C -1.065 174.969 176.000 0.057 0.000 1.020 137 Q CA -1.185 54.679 55.803 0.102 0.000 0.820 137 Q CB 3.335 32.139 28.738 0.110 0.000 1.436 137 Q HN 0.536 nan 8.270 nan 0.000 0.395 151 I N 2.365 122.910 120.570 -0.042 0.000 2.355 151 I HA 0.600 4.769 4.170 -0.002 0.000 0.288 151 I C -0.107 175.930 176.117 -0.134 0.000 0.999 151 I CA -0.906 60.251 61.300 -0.239 0.000 1.163 151 I CB 1.329 39.147 38.000 -0.304 0.000 1.316 151 I HN 0.216 nan 8.210 nan 0.000 0.454 152 R N 4.905 125.327 120.500 -0.130 0.000 2.740 152 R HA 0.500 4.839 4.340 -0.002 0.000 0.282 152 R C -0.680 175.557 176.300 -0.106 0.000 0.969 152 R CA -1.032 55.033 56.100 -0.057 0.000 0.918 152 R CB 2.166 32.479 30.300 0.020 0.000 1.175 152 R HN 0.499 nan 8.270 nan 0.000 0.464 153 K N 2.280 122.610 120.400 -0.117 0.000 2.183 153 K HA 0.361 4.680 4.320 -0.002 0.000 0.274 153 K C -0.520 175.914 176.600 -0.277 0.000 1.009 153 K CA -0.545 55.599 56.287 -0.237 0.000 0.888 153 K CB 0.806 33.101 32.500 -0.343 0.000 1.078 153 K HN 0.336 nan 8.250 nan 0.000 0.459 154 I N 5.919 126.357 120.570 -0.221 0.000 2.330 154 I HA 0.132 4.301 4.170 -0.002 0.000 0.286 154 I C 0.388 176.420 176.117 -0.142 0.000 1.025 154 I CA -0.409 60.831 61.300 -0.098 0.000 1.197 154 I CB 0.614 38.617 38.000 0.005 0.000 1.358 154 I HN 0.810 nan 8.210 nan 0.000 0.467 155 H N 3.871 122.958 119.070 0.029 0.000 2.343 155 H HA 0.156 4.711 4.556 -0.002 0.000 0.303 155 H C 0.000 175.341 175.328 0.022 0.000 1.068 155 H CA 0.915 56.976 56.048 0.022 0.000 1.359 155 H CB 0.415 30.187 29.762 0.018 0.000 1.402 155 H HN 0.533 nan 8.280 nan 0.000 0.515 156 E N 0.133 120.428 120.200 0.159 0.000 2.356 156 E HA 0.444 4.792 4.350 -0.002 0.000 0.275 156 E C -1.668 174.957 176.600 0.041 0.000 0.904 156 E CA -0.880 55.574 56.400 0.090 0.000 0.757 156 E CB 2.964 32.716 29.700 0.087 0.000 1.232 156 E HN -0.108 nan 8.360 nan 0.000 0.442 157 L N 2.383 123.599 121.223 -0.010 0.000 2.555 157 L HA 0.302 4.641 4.340 -0.002 0.000 0.264 157 L C -1.386 175.440 176.870 -0.074 0.000 0.972 157 L CA -0.074 54.659 54.840 -0.180 0.000 0.876 157 L CB 1.623 43.452 42.059 -0.384 0.000 1.216 157 L HN 0.585 nan 8.230 nan 0.000 0.415 158 E N 3.795 124.016 120.200 0.035 0.000 2.187 158 E HA 0.396 4.744 4.350 -0.002 0.000 0.268 158 E C -1.420 175.381 176.600 0.334 0.000 0.896 158 E CA -1.005 55.508 56.400 0.187 0.000 0.766 158 E CB 1.862 31.644 29.700 0.137 0.000 1.142 158 E HN 0.535 nan 8.360 nan 0.000 0.408 159 L N 6.138 127.615 121.223 0.423 0.000 2.315 159 L HA 0.180 4.518 4.340 -0.002 0.000 0.283 159 L C -0.046 176.961 176.870 0.229 0.000 1.089 159 L CA 0.465 55.550 54.840 0.407 0.000 0.833 159 L CB 0.471 42.656 42.059 0.211 0.000 1.170 159 L HN 0.842 nan 8.230 nan 0.000 0.442 160 L N 2.866 124.219 121.223 0.217 0.000 2.221 160 L HA 0.310 4.649 4.340 -0.002 0.000 0.202 160 L C 0.100 177.028 176.870 0.098 0.000 1.074 160 L CA 0.374 55.292 54.840 0.131 0.000 0.795 160 L CB 0.031 42.155 42.059 0.107 0.000 0.960 160 L HN 0.653 nan 8.230 nan 0.000 0.458 161 D N -1.115 119.348 120.400 0.106 0.000 2.683 161 D HA 0.313 4.952 4.640 -0.002 0.000 0.246 161 D C -1.542 174.800 176.300 0.071 0.000 1.238 161 D CA -0.562 53.481 54.000 0.071 0.000 0.759 161 D CB 1.915 42.748 40.800 0.055 0.000 1.349 161 D HN -0.179 nan 8.370 nan 0.000 0.426 162 K N 1.431 121.858 120.400 0.044 0.000 2.525 162 K HA 0.442 4.761 4.320 -0.002 0.000 0.254 162 K C -2.171 174.441 176.600 0.020 0.000 0.934 162 K CA -0.625 55.680 56.287 0.030 0.000 0.802 162 K CB 1.648 34.151 32.500 0.005 0.000 1.295 162 K HN 0.307 nan 8.250 nan 0.000 0.433 163 D N 3.380 123.792 120.400 0.021 0.000 2.336 163 D HA 0.284 4.922 4.640 -0.002 0.000 0.248 163 D C 0.426 176.734 176.300 0.013 0.000 1.326 163 D CA 0.826 54.837 54.000 0.019 0.000 0.973 163 D CB 1.132 41.949 40.800 0.029 0.000 1.255 163 D HN 0.870 nan 8.370 nan 0.000 0.558 164 G N 4.501 113.299 108.800 -0.003 0.000 2.583 164 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.292 164 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.292 164 G C 0.907 175.781 174.900 -0.044 0.000 1.203 164 G CA 0.506 45.596 45.100 -0.016 0.000 0.987 164 G HN 0.548 nan 8.290 nan 0.000 0.554 165 K N 1.390 121.746 120.400 -0.073 0.000 2.486 165 K HA 0.080 4.398 4.320 -0.002 0.000 0.194 165 K C -0.076 176.418 176.600 -0.178 0.000 1.033 165 K CA 0.638 56.809 56.287 -0.194 0.000 1.004 165 K CB 0.045 32.314 32.500 -0.386 0.000 0.798 165 K HN 0.388 nan 8.250 nan 0.000 0.495 166 D N 1.455 121.842 120.400 -0.022 0.000 2.313 166 D HA 0.117 4.755 4.640 -0.002 0.000 0.239 166 D C -0.722 175.605 176.300 0.045 0.000 1.142 166 D CA -0.016 54.016 54.000 0.052 0.000 0.847 166 D CB 1.883 42.747 40.800 0.107 0.000 1.082 166 D HN -0.246 nan 8.370 nan 0.000 0.480 167 V N 3.670 123.628 119.914 0.074 0.000 2.409 167 V HA 0.246 4.364 4.120 -0.002 0.000 0.291 167 V C -0.156 176.069 176.094 0.219 0.000 1.020 167 V CA -0.873 61.509 62.300 0.137 0.000 0.848 167 V CB 1.843 33.757 31.823 0.150 0.000 0.990 167 V HN 0.320 nan 8.190 nan 0.000 0.430 168 L N 7.545 128.881 121.223 0.189 0.000 2.287 168 L HA 0.798 5.137 4.340 -0.002 0.000 0.287 168 L C -0.729 176.294 176.870 0.255 0.000 1.022 168 L CA 0.045 54.967 54.840 0.136 0.000 0.814 168 L CB 0.838 42.938 42.059 0.069 0.000 1.217 168 L HN 0.616 nan 8.230 nan 0.000 0.420 169 F N 2.935 122.941 119.950 0.092 0.000 2.613 169 F HA 0.695 5.221 4.527 -0.002 0.000 0.314 169 F C -0.877 174.933 175.800 0.018 0.000 1.075 169 F CA -1.163 56.888 58.000 0.084 0.000 0.945 169 F CB 1.250 40.304 39.000 0.091 0.000 1.310 169 F HN 0.474 nan 8.300 nan 0.000 0.467 170 R N 2.197 122.817 120.500 0.200 0.000 2.460 170 R HA 0.798 5.137 4.340 -0.002 0.000 0.303 170 R C -2.099 174.321 176.300 0.199 0.000 0.968 170 R CA -0.869 55.289 56.100 0.098 0.000 0.889 170 R CB 1.928 32.276 30.300 0.080 0.000 1.123 170 R HN 0.875 nan 8.270 nan 0.000 0.455 171 V N 4.371 124.387 119.914 0.171 0.000 2.638 171 V HA 0.421 4.540 4.120 -0.002 0.000 0.306 171 V C -1.410 174.793 176.094 0.182 0.000 1.052 171 V CA -0.773 61.643 62.300 0.194 0.000 0.885 171 V CB 1.896 33.888 31.823 0.281 0.000 0.999 171 V HN 0.842 nan 8.190 nan 0.000 0.424 172 K N 6.520 127.013 120.400 0.155 0.000 2.307 172 K HA 0.781 5.100 4.320 -0.002 0.000 0.263 172 K C -0.764 175.998 176.600 0.269 0.000 0.973 172 K CA -0.353 56.025 56.287 0.152 0.000 0.846 172 K CB 1.118 33.668 32.500 0.083 0.000 1.100 172 K HN 1.015 nan 8.250 nan 0.000 0.438 173 C N 0.729 120.206 119.300 0.294 0.000 3.323 173 C HA 0.454 4.912 4.460 -0.002 0.000 0.324 173 C C -0.465 174.719 174.990 0.324 0.000 1.428 173 C CA -1.144 58.082 59.018 0.347 0.000 1.368 173 C CB 1.119 28.987 27.740 0.214 0.000 1.731 173 C HN 0.938 nan 8.230 nan 0.000 0.455 174 Q N 1.532 121.498 119.800 0.277 0.000 2.373 174 Q HA 0.416 4.755 4.340 -0.002 0.000 0.255 174 Q C 0.149 176.250 176.000 0.168 0.000 0.980 174 Q CA 0.196 56.137 55.803 0.229 0.000 0.882 174 Q CB 0.813 29.639 28.738 0.147 0.000 1.249 174 Q HN 0.856 nan 8.270 nan 0.000 0.438 175 S N 1.348 117.143 115.700 0.157 0.000 2.563 175 S HA 0.283 4.752 4.470 -0.002 0.000 0.284 175 S C 0.902 175.570 174.600 0.113 0.000 1.331 175 S CA 0.522 58.811 58.200 0.149 0.000 1.047 175 S CB 0.602 63.916 63.200 0.188 0.000 0.859 175 S HN 1.002 nan 8.310 nan 0.000 0.514 176 G N 1.826 110.660 108.800 0.056 0.000 2.217 176 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.246 176 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.246 176 G C 0.209 175.096 174.900 -0.023 0.000 0.990 176 G CA 0.154 45.251 45.100 -0.006 0.000 0.627 176 G HN 0.763 nan 8.290 nan 0.000 0.522 177 T N 1.597 116.172 114.554 0.035 0.000 2.834 177 T HA 0.424 4.773 4.350 -0.002 0.000 0.298 177 T C -0.198 174.500 174.700 -0.003 0.000 0.966 177 T CA 0.250 62.400 62.100 0.084 0.000 1.141 177 T CB 0.504 69.428 68.868 0.094 0.000 0.905 177 T HN 0.209 nan 8.240 nan 0.000 0.535 178 Y N 3.735 124.044 120.300 0.014 0.000 2.452 178 Y HA 0.197 4.746 4.550 -0.002 0.000 0.348 178 Y C 1.362 177.236 175.900 -0.044 0.000 0.985 178 Y CA -1.128 56.962 58.100 -0.015 0.000 1.214 178 Y CB 0.227 38.694 38.460 0.012 0.000 1.136 178 Y HN 0.524 nan 8.280 nan 0.000 0.523 179 I N 2.090 122.636 120.570 -0.039 0.000 2.439 179 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 179 I C 2.385 178.519 176.117 0.028 0.000 1.139 179 I CA 1.121 62.376 61.300 -0.076 0.000 1.438 179 I CB -0.685 37.119 38.000 -0.326 0.000 1.085 179 I HN 0.664 nan 8.210 nan 0.000 0.427 180 R N 1.478 122.013 120.500 0.059 0.000 2.081 180 R HA -0.227 4.111 4.340 -0.002 0.000 0.235 180 R C 2.264 178.620 176.300 0.093 0.000 1.131 180 R CA 1.701 57.850 56.100 0.082 0.000 0.960 180 R CB -0.040 30.319 30.300 0.098 0.000 0.856 180 R HN 0.032 nan 8.270 nan 0.000 0.436 181 K N 0.567 121.034 120.400 0.112 0.000 2.148 181 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 181 K C 1.873 178.529 176.600 0.093 0.000 1.050 181 K CA 0.987 57.326 56.287 0.087 0.000 0.942 181 K CB -0.393 32.147 32.500 0.067 0.000 0.724 181 K HN 0.210 nan 8.250 nan 0.000 0.446 182 L N 0.238 121.519 121.223 0.097 0.000 2.083 182 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 182 L C 1.869 178.720 176.870 -0.032 0.000 1.083 182 L CA 1.700 56.574 54.840 0.057 0.000 0.752 182 L CB -0.757 41.336 42.059 0.057 0.000 0.899 182 L HN 0.273 nan 8.230 nan 0.000 0.433 183 C N -0.099 119.224 119.300 0.039 0.000 2.429 183 C HA -0.123 4.335 4.460 -0.002 0.000 0.277 183 C C 2.555 177.552 174.990 0.011 0.000 1.262 183 C CA 0.976 60.018 59.018 0.040 0.000 1.733 183 C CB -0.917 26.893 27.740 0.117 0.000 2.010 183 C HN 0.606 nan 8.230 nan 0.000 0.483 184 E N 0.835 121.062 120.200 0.044 0.000 2.051 184 E HA -0.190 4.158 4.350 -0.002 0.000 0.192 184 E C 1.595 178.222 176.600 0.045 0.000 0.991 184 E CA 1.274 57.705 56.400 0.053 0.000 0.799 184 E CB -0.216 29.521 29.700 0.062 0.000 0.748 184 E HN 0.609 nan 8.360 nan 0.000 0.449 185 D N 0.632 121.070 120.400 0.063 0.000 2.178 185 D HA -0.107 4.532 4.640 -0.002 0.000 0.202 185 D C 1.970 178.311 176.300 0.068 0.000 0.974 185 D CA 0.786 54.877 54.000 0.153 0.000 0.841 185 D CB -0.082 40.919 40.800 0.334 0.000 0.953 185 D HN 0.208 nan 8.370 nan 0.000 0.478 186 I N 0.921 121.331 120.570 -0.267 0.000 2.315 186 I HA -0.129 4.040 4.170 -0.002 0.000 0.248 186 I C 2.536 178.578 176.117 -0.126 0.000 1.117 186 I CA 1.089 62.119 61.300 -0.451 0.000 1.404 186 I CB -0.360 37.324 38.000 -0.528 0.000 1.071 186 I HN -0.001 nan 8.210 nan 0.000 0.419 187 G N 0.441 109.208 108.800 -0.055 0.000 2.418 187 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 187 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 187 G C 1.522 176.440 174.900 0.029 0.000 1.158 187 G CA 0.563 45.662 45.100 -0.002 0.000 0.771 187 G HN 0.400 nan 8.290 nan 0.000 0.545 188 E N 0.479 120.711 120.200 0.052 0.000 2.106 188 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 188 E C 2.853 179.505 176.600 0.087 0.000 0.984 188 E CA 0.643 57.085 56.400 0.070 0.000 0.806 188 E CB -0.152 29.597 29.700 0.081 0.000 0.750 188 E HN 0.412 nan 8.360 nan 0.000 0.458 189 A N 0.822 123.723 122.820 0.134 0.000 2.067 189 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 189 A C 1.980 179.622 177.584 0.096 0.000 1.158 189 A CA 0.807 52.948 52.037 0.173 0.000 0.661 189 A CB -0.289 18.945 19.000 0.389 0.000 0.801 189 A HN 0.146 nan 8.150 nan 0.000 0.452 190 L N -1.642 119.610 121.223 0.049 0.000 2.591 190 L HA 0.205 4.544 4.340 -0.002 0.000 0.228 190 L C 1.639 178.519 176.870 0.017 0.000 1.133 190 L CA 0.580 55.428 54.840 0.013 0.000 0.880 190 L CB 0.036 42.081 42.059 -0.024 0.000 1.033 190 L HN 0.562 nan 8.230 nan 0.000 0.450 191 G N -0.359 108.460 108.800 0.032 0.000 2.157 191 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.239 191 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.239 191 G C 0.327 175.250 174.900 0.039 0.000 0.982 191 G CA 0.425 45.544 45.100 0.031 0.000 0.650 191 G HN 0.323 nan 8.290 nan 0.000 0.527 192 T N -1.255 113.327 114.554 0.046 0.000 2.538 192 T HA 0.817 5.166 4.350 -0.002 0.000 0.216 192 T C 0.229 174.972 174.700 0.071 0.000 0.763 192 T CA 1.536 63.681 62.100 0.075 0.000 1.313 192 T CB 1.105 70.021 68.868 0.080 0.000 1.592 192 T HN 1.644 nan 8.240 nan 0.000 0.466 193 S N -0.470 115.286 115.700 0.094 0.000 2.638 193 S HA 0.906 5.374 4.470 -0.002 0.000 0.274 193 S C -1.133 173.530 174.600 0.105 0.000 1.157 193 S CA -0.222 58.021 58.200 0.071 0.000 0.826 193 S CB 1.341 64.550 63.200 0.014 0.000 1.139 193 S HN 1.521 nan 8.310 nan 0.000 0.474 194 A N 0.959 123.844 122.820 0.108 0.000 2.608 194 A HA 0.831 5.149 4.320 -0.002 0.000 0.292 194 A C -1.355 176.342 177.584 0.189 0.000 1.066 194 A CA -0.798 51.318 52.037 0.131 0.000 0.676 194 A CB 1.232 20.259 19.000 0.046 0.000 1.277 194 A HN 1.626 nan 8.150 nan 0.000 0.413 195 H N 0.166 119.305 119.070 0.115 0.000 2.851 195 H HA 0.636 5.191 4.556 -0.002 0.000 0.372 195 H C -1.058 174.339 175.328 0.114 0.000 1.158 195 H CA -0.982 55.125 56.048 0.099 0.000 1.159 195 H CB 1.322 31.137 29.762 0.088 0.000 1.757 195 H HN 0.803 nan 8.280 nan 0.000 0.546 196 M N 2.760 122.417 119.600 0.095 0.000 2.217 196 M HA 0.028 4.507 4.480 -0.002 0.000 0.352 196 M C 0.406 176.738 176.300 0.053 0.000 1.376 196 M CA -0.056 55.266 55.300 0.036 0.000 1.107 196 M CB 0.703 33.336 32.600 0.054 0.000 1.723 196 M HN 0.589 nan 8.290 nan 0.000 0.461 197 Q N 3.052 122.842 119.800 -0.018 0.000 2.200 197 Q HA 0.202 4.541 4.340 -0.002 0.000 0.197 197 Q C -0.258 175.757 176.000 0.026 0.000 0.953 197 Q CA 1.108 56.926 55.803 0.026 0.000 0.851 197 Q CB 0.583 29.314 28.738 -0.011 0.000 0.938 197 Q HN 0.743 nan 8.270 nan 0.000 0.488 198 E N -0.186 120.011 120.200 -0.006 0.000 2.383 198 E HA 0.541 4.890 4.350 -0.002 0.000 0.275 198 E C -1.701 174.876 176.600 -0.039 0.000 0.918 198 E CA -0.610 55.784 56.400 -0.010 0.000 0.764 198 E CB 2.401 32.096 29.700 -0.009 0.000 1.252 198 E HN -0.124 nan 8.360 nan 0.000 0.449 199 L N 1.627 122.840 121.223 -0.018 0.000 2.482 199 L HA 0.546 4.884 4.340 -0.002 0.000 0.263 199 L C -1.748 175.151 176.870 0.047 0.000 0.957 199 L CA -0.261 54.571 54.840 -0.014 0.000 0.836 199 L CB 1.979 44.023 42.059 -0.024 0.000 1.324 199 L HN 0.556 nan 8.230 nan 0.000 0.406 200 R N 3.455 124.004 120.500 0.082 0.000 2.533 200 R HA 0.550 4.889 4.340 -0.002 0.000 0.288 200 R C -1.262 175.100 176.300 0.103 0.000 1.039 200 R CA -0.755 55.392 56.100 0.080 0.000 0.909 200 R CB 1.481 31.799 30.300 0.031 0.000 1.195 200 R HN 0.767 nan 8.270 nan 0.000 0.438 201 R N 1.926 122.447 120.500 0.036 0.000 2.265 201 R HA 0.165 4.503 4.340 -0.002 0.000 0.314 201 R C 0.402 176.595 176.300 -0.177 0.000 1.053 201 R CA 0.226 56.188 56.100 -0.230 0.000 0.931 201 R CB 0.951 31.040 30.300 -0.352 0.000 1.024 201 R HN 0.823 nan 8.270 nan 0.000 0.457 202 T N 0.173 114.604 114.554 -0.205 0.000 3.001 202 T HA 0.280 4.629 4.350 -0.002 0.000 0.251 202 T C 0.121 174.745 174.700 -0.128 0.000 1.040 202 T CA 0.000 62.028 62.100 -0.120 0.000 0.985 202 T CB 0.327 69.149 68.868 -0.077 0.000 1.011 202 T HN 0.447 nan 8.240 nan 0.000 0.509 203 K N 0.484 120.766 120.400 -0.197 0.000 2.543 203 K HA 0.615 4.934 4.320 -0.002 0.000 0.255 203 K C -1.739 174.742 176.600 -0.199 0.000 0.934 203 K CA -0.482 55.709 56.287 -0.160 0.000 0.810 203 K CB 2.463 34.878 32.500 -0.141 0.000 1.315 203 K HN 0.009 nan 8.250 nan 0.000 0.433 204 S N 1.186 116.809 115.700 -0.128 0.000 2.614 204 S HA 0.663 5.131 4.470 -0.002 0.000 0.275 204 S C 0.064 174.606 174.600 -0.096 0.000 1.161 204 S CA 0.480 58.618 58.200 -0.103 0.000 0.969 204 S CB 1.159 64.318 63.200 -0.068 0.000 1.059 204 S HN 0.980 nan 8.310 nan 0.000 0.482 205 G N 3.261 111.968 108.800 -0.155 0.000 2.574 205 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.286 205 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.286 205 G C 0.991 175.616 174.900 -0.459 0.000 1.212 205 G CA 0.391 45.303 45.100 -0.313 0.000 0.979 205 G HN 1.166 nan 8.290 nan 0.000 0.557 206 C N 0.998 119.846 119.300 -0.754 0.000 2.697 206 C HA 0.487 4.946 4.460 -0.002 0.000 0.267 206 C C 0.803 175.318 174.990 -0.793 0.000 1.278 206 C CA -0.321 58.228 59.018 -0.782 0.000 1.708 206 C CB -1.997 25.211 27.740 -0.888 0.000 1.860 206 C HN 0.317 nan 8.230 nan 0.000 0.589 207 F N 1.689 121.466 119.950 -0.290 0.000 2.385 207 F HA 0.445 4.970 4.527 -0.002 0.000 0.336 207 F C 0.630 176.342 175.800 -0.147 0.000 1.100 207 F CA -0.247 57.645 58.000 -0.179 0.000 1.116 207 F CB 0.684 39.560 39.000 -0.208 0.000 1.166 207 F HN 0.142 nan 8.300 nan 0.000 0.511 208 E N 0.473 120.733 120.200 0.100 0.000 2.378 208 E HA 0.155 4.504 4.350 -0.002 0.000 0.265 208 E C 0.410 177.024 176.600 0.022 0.000 0.932 208 E CA -0.779 55.633 56.400 0.019 0.000 0.795 208 E CB 1.846 31.544 29.700 -0.002 0.000 1.296 208 E HN 0.719 nan 8.360 nan 0.000 0.438 209 E N 1.466 121.658 120.200 -0.014 0.000 2.160 209 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 209 E C 1.683 178.270 176.600 -0.022 0.000 0.991 209 E CA 1.807 58.193 56.400 -0.023 0.000 0.810 209 E CB 0.043 29.727 29.700 -0.028 0.000 0.742 209 E HN 0.446 nan 8.360 nan 0.000 0.466 210 K N -0.104 120.292 120.400 -0.006 0.000 2.280 210 K HA -0.157 4.162 4.320 -0.002 0.000 0.202 210 K C 0.904 177.504 176.600 0.000 0.000 1.047 210 K CA 1.659 57.942 56.287 -0.006 0.000 0.942 210 K CB 0.135 32.641 32.500 0.010 0.000 0.739 210 K HN 0.087 nan 8.250 nan 0.000 0.457 211 D N 1.217 121.637 120.400 0.034 0.000 2.333 211 D HA 0.079 4.717 4.640 -0.002 0.000 0.208 211 D C 0.416 176.700 176.300 -0.026 0.000 0.984 211 D CA 0.406 54.434 54.000 0.046 0.000 0.873 211 D CB 0.235 41.151 40.800 0.193 0.000 0.935 211 D HN 0.379 nan 8.370 nan 0.000 0.521 212 A N 1.215 124.005 122.820 -0.051 0.000 2.462 212 A HA 0.395 4.714 4.320 -0.002 0.000 0.243 212 A C 0.382 177.882 177.584 -0.141 0.000 1.076 212 A CA -0.246 51.737 52.037 -0.089 0.000 0.773 212 A CB 0.451 19.406 19.000 -0.074 0.000 1.010 212 A HN 0.054 nan 8.150 nan 0.000 0.493 213 V N 0.206 120.046 119.914 -0.123 0.000 2.962 213 V HA 0.628 4.747 4.120 -0.002 0.000 0.313 213 V C -0.698 175.369 176.094 -0.046 0.000 1.099 213 V CA -1.165 61.044 62.300 -0.153 0.000 0.971 213 V CB 1.026 32.800 31.823 -0.081 0.000 1.028 213 V HN 0.777 nan 8.190 nan 0.000 0.430 214 Y N 2.046 122.338 120.300 -0.015 0.000 2.336 214 Y HA 0.355 4.904 4.550 -0.002 0.000 0.331 214 Y C 1.603 177.486 175.900 -0.029 0.000 1.211 214 Y CA -0.719 57.369 58.100 -0.019 0.000 1.346 214 Y CB 1.422 39.869 38.460 -0.022 0.000 1.271 214 Y HN 0.612 nan 8.280 nan 0.000 0.538 215 L N 1.251 122.557 121.223 0.139 0.000 2.127 215 L HA -0.273 4.066 4.340 -0.002 0.000 0.211 215 L C 1.981 178.845 176.870 -0.011 0.000 1.089 215 L CA 1.333 56.192 54.840 0.032 0.000 0.757 215 L CB -0.409 41.634 42.059 -0.027 0.000 0.899 215 L HN 0.748 nan 8.230 nan 0.000 0.434 216 Q N -0.244 119.553 119.800 -0.004 0.000 2.124 216 Q HA -0.203 4.135 4.340 -0.002 0.000 0.202 216 Q C 1.870 177.869 176.000 -0.001 0.000 0.977 216 Q CA 1.594 57.378 55.803 -0.031 0.000 0.850 216 Q CB -0.174 28.545 28.738 -0.030 0.000 0.901 216 Q HN 0.431 nan 8.270 nan 0.000 0.429 217 D N -0.346 120.091 120.400 0.062 0.000 2.224 217 D HA -0.093 4.545 4.640 -0.002 0.000 0.205 217 D C 1.746 178.061 176.300 0.025 0.000 0.965 217 D CA 0.498 54.527 54.000 0.049 0.000 0.852 217 D CB 0.026 40.867 40.800 0.068 0.000 0.947 217 D HN 0.158 nan 8.370 nan 0.000 0.494 218 L N 0.796 122.033 121.223 0.023 0.000 2.072 218 L HA -0.068 4.270 4.340 -0.002 0.000 0.205 218 L C 2.053 178.938 176.870 0.026 0.000 1.079 218 L CA 1.137 55.991 54.840 0.024 0.000 0.752 218 L CB -0.581 41.487 42.059 0.014 0.000 0.906 218 L HN -0.053 nan 8.230 nan 0.000 0.436 219 L N -0.201 121.014 121.223 -0.013 0.000 2.017 219 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 219 L C 2.004 178.845 176.870 -0.047 0.000 1.073 219 L CA 1.987 56.816 54.840 -0.020 0.000 0.745 219 L CB -1.098 40.917 42.059 -0.072 0.000 0.894 219 L HN 0.307 nan 8.230 nan 0.000 0.432 220 D N 0.084 120.391 120.400 -0.154 0.000 2.117 220 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 220 D C 2.241 178.247 176.300 -0.491 0.000 0.987 220 D CA 1.561 55.293 54.000 -0.446 0.000 0.829 220 D CB -0.356 40.178 40.800 -0.444 0.000 0.961 220 D HN 0.508 nan 8.370 nan 0.000 0.460 221 A N 0.258 123.023 122.820 -0.091 0.000 1.908 221 A HA -0.256 4.062 4.320 -0.002 0.000 0.218 221 A C 2.226 179.926 177.584 0.193 0.000 1.181 221 A CA 1.512 53.624 52.037 0.127 0.000 0.627 221 A CB -1.127 17.952 19.000 0.133 0.000 0.818 221 A HN 0.336 nan 8.150 nan 0.000 0.445 222 Y N 0.562 120.897 120.300 0.059 0.000 2.145 222 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 222 Y C 2.427 178.416 175.900 0.148 0.000 1.145 222 Y CA 1.885 60.089 58.100 0.173 0.000 1.148 222 Y CB -0.469 38.058 38.460 0.112 0.000 0.981 222 Y HN 0.062 nan 8.280 nan 0.000 0.507 223 V N 0.063 119.975 119.914 -0.004 0.000 2.332 223 V HA -0.345 3.773 4.120 -0.002 0.000 0.248 223 V C 2.273 178.348 176.094 -0.031 0.000 1.055 223 V CA 2.221 64.447 62.300 -0.123 0.000 1.038 223 V CB -1.000 30.712 31.823 -0.185 0.000 0.651 223 V HN 0.456 nan 8.190 nan 0.000 0.450 224 F N -1.593 118.381 119.950 0.040 0.000 2.216 224 F HA -0.240 4.286 4.527 -0.002 0.000 0.300 224 F C 2.224 178.071 175.800 0.077 0.000 1.085 224 F CA 1.555 59.584 58.000 0.047 0.000 1.326 224 F CB -0.279 38.761 39.000 0.067 0.000 1.027 224 F HN 0.368 nan 8.300 nan 0.000 0.497 225 W N 1.585 122.917 121.300 0.053 0.000 2.441 225 W HA -0.053 4.606 4.660 -0.002 0.000 0.302 225 W C 2.073 178.519 176.519 -0.122 0.000 1.191 225 W CA 0.945 58.267 57.345 -0.039 0.000 1.327 225 W CB -0.371 29.046 29.460 -0.072 0.000 1.128 225 W HN -0.353 nan 8.180 nan 0.000 0.522 226 K N 0.515 120.635 120.400 -0.466 0.000 2.148 226 K HA -0.091 4.227 4.320 -0.002 0.000 0.204 226 K C 1.694 178.089 176.600 -0.343 0.000 1.050 226 K CA 1.437 57.330 56.287 -0.656 0.000 0.942 226 K CB -0.205 31.876 32.500 -0.697 0.000 0.724 226 K HN 0.292 nan 8.250 nan 0.000 0.446 227 E N 0.375 120.474 120.200 -0.167 0.000 2.110 227 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 227 E C 1.371 177.953 176.600 -0.029 0.000 0.944 227 E CA 0.704 57.059 56.400 -0.075 0.000 0.899 227 E CB -0.373 29.322 29.700 -0.008 0.000 0.907 227 E HN 0.202 nan 8.360 nan 0.000 0.473 228 D N 0.301 120.729 120.400 0.046 0.000 2.378 228 D HA 0.081 4.720 4.640 -0.002 0.000 0.227 228 D C 0.933 177.250 176.300 0.029 0.000 1.012 228 D CA 0.920 54.945 54.000 0.041 0.000 0.905 228 D CB -0.101 40.734 40.800 0.058 0.000 0.895 228 D HN 0.388 nan 8.370 nan 0.000 0.532 229 G N 1.279 110.088 108.800 0.015 0.000 2.203 229 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.263 229 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.263 229 G C -0.237 174.756 174.900 0.156 0.000 1.012 229 G CA 0.371 45.493 45.100 0.036 0.000 0.749 229 G HN 0.423 nan 8.290 nan 0.000 0.512 230 D N -0.575 119.936 120.400 0.186 0.000 2.233 230 D HA 0.533 5.171 4.640 -0.002 0.000 0.240 230 D C 1.243 177.685 176.300 0.238 0.000 1.074 230 D CA -0.599 53.498 54.000 0.162 0.000 0.838 230 D CB 0.665 41.500 40.800 0.059 0.000 1.124 230 D HN 0.332 nan 8.370 nan 0.000 0.475 231 E N 1.535 121.825 120.200 0.149 0.000 2.447 231 E HA -0.064 4.285 4.350 -0.002 0.000 0.195 231 E C 1.337 177.939 176.600 0.003 0.000 1.028 231 E CA -0.061 56.349 56.400 0.017 0.000 0.876 231 E CB 0.414 30.070 29.700 -0.074 0.000 0.885 231 E HN 0.480 nan 8.360 nan 0.000 0.500 232 E N 1.622 121.841 120.200 0.032 0.000 2.065 232 E HA -0.269 4.080 4.350 -0.002 0.000 0.201 232 E C 1.826 178.446 176.600 0.034 0.000 1.016 232 E CA 1.594 58.006 56.400 0.019 0.000 0.818 232 E CB -0.158 29.546 29.700 0.006 0.000 0.749 232 E HN 0.303 nan 8.360 nan 0.000 0.453 233 E N -0.040 120.211 120.200 0.085 0.000 2.072 233 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 233 E C 2.400 179.044 176.600 0.073 0.000 0.985 233 E CA 1.021 57.491 56.400 0.116 0.000 0.801 233 E CB -0.458 29.399 29.700 0.263 0.000 0.750 233 E HN 0.439 nan 8.360 nan 0.000 0.452 234 L N 0.329 121.585 121.223 0.055 0.000 2.046 234 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 234 L C 2.575 179.416 176.870 -0.049 0.000 1.077 234 L CA 1.157 55.990 54.840 -0.011 0.000 0.747 234 L CB -0.181 41.808 42.059 -0.116 0.000 0.896 234 L HN 0.047 nan 8.230 nan 0.000 0.432 235 R N -0.842 119.628 120.500 -0.051 0.000 2.189 235 R HA -0.140 4.198 4.340 -0.002 0.000 0.223 235 R C 2.309 178.599 176.300 -0.017 0.000 1.092 235 R CA 0.749 56.824 56.100 -0.041 0.000 0.989 235 R CB -0.162 30.121 30.300 -0.028 0.000 0.876 235 R HN 0.303 nan 8.270 nan 0.000 0.457 236 R N 0.904 121.399 120.500 -0.009 0.000 2.100 236 R HA -0.063 4.276 4.340 -0.002 0.000 0.220 236 R C 1.985 178.269 176.300 -0.027 0.000 1.091 236 R CA 1.313 57.407 56.100 -0.011 0.000 0.986 236 R CB 0.212 30.512 30.300 0.000 0.000 0.888 236 R HN 0.217 nan 8.270 nan 0.000 0.444 237 V N -1.528 118.373 119.914 -0.021 0.000 3.174 237 V HA 0.282 4.401 4.120 -0.002 0.000 0.254 237 V C 0.990 177.054 176.094 -0.050 0.000 1.120 237 V CA 0.330 62.610 62.300 -0.033 0.000 1.114 237 V CB -0.011 31.804 31.823 -0.012 0.000 0.756 237 V HN 0.009 nan 8.190 nan 0.000 0.467 238 I N 2.063 122.602 120.570 -0.051 0.000 2.321 238 I HA 0.405 4.574 4.170 -0.002 0.000 0.291 238 I C -0.045 176.027 176.117 -0.075 0.000 0.998 238 I CA -0.291 60.973 61.300 -0.059 0.000 1.227 238 I CB 1.338 39.303 38.000 -0.060 0.000 1.368 238 I HN 0.153 nan 8.210 nan 0.000 0.466 239 K N 7.654 128.009 120.400 -0.076 0.000 2.123 239 K HA 0.483 4.802 4.320 -0.002 0.000 0.259 239 K C -2.494 174.065 176.600 -0.069 0.000 0.960 239 K CA -1.713 54.507 56.287 -0.112 0.000 0.872 239 K CB 1.461 33.888 32.500 -0.121 0.000 1.079 239 K HN 0.276 nan 8.250 nan 0.000 0.440 240 P HA -0.014 nan 4.420 nan 0.000 0.271 240 P C 0.620 177.954 177.300 0.058 0.000 1.218 240 P CA -0.075 62.948 63.100 -0.130 0.000 0.780 240 P CB 0.541 32.008 31.700 -0.389 0.000 0.901 241 M N 0.731 120.406 119.600 0.126 0.000 2.346 241 M HA -0.182 4.296 4.480 -0.002 0.000 0.263 241 M C 0.973 177.392 176.300 0.198 0.000 1.064 241 M CA 1.914 57.346 55.300 0.219 0.000 1.083 241 M CB -1.100 31.599 32.600 0.166 0.000 1.399 241 M HN 0.126 nan 8.290 nan 0.000 0.435 242 E N 0.523 120.790 120.200 0.112 0.000 2.209 242 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 242 E C 1.685 178.377 176.600 0.154 0.000 0.993 242 E CA 1.306 57.771 56.400 0.109 0.000 0.819 242 E CB -0.640 29.102 29.700 0.071 0.000 0.745 242 E HN 0.695 nan 8.360 nan 0.000 0.477 243 Y N 0.026 120.350 120.300 0.040 0.000 2.333 243 Y HA -0.046 4.503 4.550 -0.002 0.000 0.290 243 Y C 2.041 177.837 175.900 -0.173 0.000 1.144 243 Y CA 1.518 59.628 58.100 0.017 0.000 1.228 243 Y CB -0.111 38.409 38.460 0.101 0.000 0.985 243 Y HN 0.054 nan 8.280 nan 0.000 0.542 244 G N -1.091 107.701 108.800 -0.014 0.000 3.233 244 G HA2 0.121 4.079 3.960 -0.002 0.000 0.227 244 G HA3 0.121 4.079 3.960 -0.002 0.000 0.227 244 G C 0.720 175.659 174.900 0.066 0.000 1.175 244 G CA 0.032 44.944 45.100 -0.314 0.000 0.781 244 G HN 0.399 nan 8.290 nan 0.000 0.542 245 L N -0.765 120.518 121.223 0.100 0.000 3.069 245 L HA 0.304 4.642 4.340 -0.002 0.000 0.271 245 L C 2.124 178.983 176.870 -0.019 0.000 1.201 245 L CA -0.256 54.659 54.840 0.125 0.000 1.015 245 L CB 0.442 42.569 42.059 0.113 0.000 1.371 245 L HN 0.030 nan 8.230 nan 0.000 0.574 246 R N 0.138 120.632 120.500 -0.011 0.000 2.237 246 R HA -0.107 4.232 4.340 -0.002 0.000 0.219 246 R C 1.917 178.192 176.300 -0.042 0.000 1.080 246 R CA 1.014 57.079 56.100 -0.060 0.000 0.995 246 R CB -0.240 29.974 30.300 -0.144 0.000 0.875 246 R HN 0.542 nan 8.270 nan 0.000 0.462 247 H N -0.353 118.642 119.070 -0.126 0.000 2.555 247 H HA 0.099 4.653 4.556 -0.002 0.000 0.269 247 H C 0.398 175.690 175.328 -0.061 0.000 0.988 247 H CA 0.157 56.143 56.048 -0.103 0.000 1.178 247 H CB -0.239 29.453 29.762 -0.117 0.000 1.373 247 H HN 0.083 nan 8.280 nan 0.000 0.588 248 L N 1.869 122.816 121.223 -0.460 0.000 2.334 248 L HA 0.246 4.585 4.340 -0.002 0.000 0.277 248 L C 0.533 177.314 176.870 -0.148 0.000 1.075 248 L CA -0.896 53.754 54.840 -0.317 0.000 0.804 248 L CB 1.197 43.051 42.059 -0.343 0.000 1.174 248 L HN -0.096 nan 8.230 nan 0.000 0.438 249 K N 2.541 122.880 120.400 -0.101 0.000 2.319 249 K HA 0.242 4.561 4.320 -0.002 0.000 0.265 249 K C -0.513 176.049 176.600 -0.063 0.000 1.000 249 K CA -0.098 56.150 56.287 -0.065 0.000 0.943 249 K CB 0.724 33.195 32.500 -0.050 0.000 0.950 249 K HN 0.496 nan 8.250 nan 0.000 0.485 250 K N 0.367 120.739 120.400 -0.047 0.000 2.281 250 K HA 0.539 4.858 4.320 -0.002 0.000 0.242 250 K C -0.835 175.742 176.600 -0.039 0.000 0.971 250 K CA -1.000 55.262 56.287 -0.042 0.000 0.834 250 K CB 1.928 34.410 32.500 -0.031 0.000 1.181 250 K HN 0.103 nan 8.250 nan 0.000 0.435 251 V N 2.195 122.083 119.914 -0.043 0.000 2.419 251 V HA 0.172 4.291 4.120 -0.002 0.000 0.287 251 V C -0.805 175.261 176.094 -0.046 0.000 1.017 251 V CA -0.925 61.349 62.300 -0.043 0.000 0.844 251 V CB 1.677 33.471 31.823 -0.049 0.000 1.011 251 V HN 0.488 nan 8.190 nan 0.000 0.429 252 V N 6.255 126.145 119.914 -0.041 0.000 2.406 252 V HA 0.456 4.575 4.120 -0.002 0.000 0.272 252 V C 0.243 176.303 176.094 -0.055 0.000 1.043 252 V CA -0.407 61.865 62.300 -0.048 0.000 0.915 252 V CB 1.571 33.374 31.823 -0.033 0.000 0.988 252 V HN 0.709 nan 8.190 nan 0.000 0.466 253 V N 2.727 122.593 119.914 -0.080 0.000 2.834 253 V HA 0.631 4.749 4.120 -0.002 0.000 0.313 253 V C 0.053 176.085 176.094 -0.104 0.000 1.060 253 V CA -1.269 60.981 62.300 -0.083 0.000 0.989 253 V CB 1.300 33.067 31.823 -0.092 0.000 1.041 253 V HN 0.779 nan 8.190 nan 0.000 0.459 254 K N 1.432 121.783 120.400 -0.082 0.000 2.276 254 K HA 0.163 4.482 4.320 -0.002 0.000 0.259 254 K C 0.440 176.969 176.600 -0.119 0.000 1.001 254 K CA -0.121 56.119 56.287 -0.078 0.000 0.927 254 K CB 0.373 32.843 32.500 -0.050 0.000 0.969 254 K HN 0.724 nan 8.250 nan 0.000 0.490 255 D N 0.730 121.075 120.400 -0.091 0.000 2.133 255 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 255 D C 1.847 178.103 176.300 -0.075 0.000 0.997 255 D CA 1.882 55.838 54.000 -0.073 0.000 0.840 255 D CB -0.345 40.500 40.800 0.075 0.000 0.947 255 D HN 0.603 nan 8.370 nan 0.000 0.452 256 S N -0.253 115.411 115.700 -0.060 0.000 2.500 256 S HA -0.008 4.461 4.470 -0.002 0.000 0.239 256 S C 1.793 176.350 174.600 -0.073 0.000 0.989 256 S CA 0.959 59.120 58.200 -0.064 0.000 0.951 256 S CB -0.050 63.118 63.200 -0.054 0.000 0.759 256 S HN 0.256 nan 8.310 nan 0.000 0.523 257 A N 0.582 123.351 122.820 -0.085 0.000 2.252 257 A HA 0.497 4.816 4.320 -0.002 0.000 0.213 257 A C 2.025 179.559 177.584 -0.084 0.000 1.188 257 A CA 0.368 52.362 52.037 -0.070 0.000 0.863 257 A CB -0.302 18.668 19.000 -0.050 0.000 0.893 257 A HN 0.370 nan 8.150 nan 0.000 0.495 258 V N 0.607 120.429 119.914 -0.153 0.000 2.237 258 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 258 V C 2.341 178.406 176.094 -0.050 0.000 1.046 258 V CA 2.558 64.740 62.300 -0.197 0.000 1.007 258 V CB -0.681 30.822 31.823 -0.532 0.000 0.638 258 V HN 0.613 nan 8.190 nan 0.000 0.445 259 D N -0.183 120.232 120.400 0.024 0.000 2.178 259 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 259 D C 2.076 178.488 176.300 0.185 0.000 0.980 259 D CA 1.364 55.446 54.000 0.136 0.000 0.842 259 D CB -0.151 40.716 40.800 0.112 0.000 0.948 259 D HN 0.388 nan 8.370 nan 0.000 0.472 260 A N 0.085 122.938 122.820 0.054 0.000 1.902 260 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 260 A C 2.383 180.023 177.584 0.094 0.000 1.181 260 A CA 1.113 53.176 52.037 0.042 0.000 0.623 260 A CB -0.726 18.268 19.000 -0.011 0.000 0.818 260 A HN 0.344 nan 8.150 nan 0.000 0.443 261 I N -0.623 119.979 120.570 0.053 0.000 2.286 261 I HA -0.294 3.874 4.170 -0.002 0.000 0.248 261 I C 2.285 178.418 176.117 0.028 0.000 1.115 261 I CA 0.911 62.227 61.300 0.027 0.000 1.392 261 I CB -0.419 37.567 38.000 -0.024 0.000 1.065 261 I HN 0.355 nan 8.210 nan 0.000 0.418 262 C N -0.127 119.204 119.300 0.051 0.000 2.432 262 C HA -0.161 4.297 4.460 -0.002 0.000 0.282 262 C C 2.220 177.175 174.990 -0.058 0.000 1.388 262 C CA 0.719 59.739 59.018 0.003 0.000 1.777 262 C CB -1.597 26.152 27.740 0.015 0.000 1.882 262 C HN 0.490 nan 8.230 nan 0.000 0.520 263 H N -0.578 118.494 119.070 0.004 0.000 2.517 263 H HA 0.316 4.871 4.556 -0.002 0.000 0.282 263 H C 1.663 176.993 175.328 0.004 0.000 1.023 263 H CA 0.841 56.893 56.048 0.007 0.000 1.169 263 H CB -0.190 29.576 29.762 0.007 0.000 1.454 263 H HN 0.478 nan 8.280 nan 0.000 0.556 264 G N -0.551 108.295 108.800 0.076 0.000 2.201 264 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.212 264 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.212 264 G C 0.615 175.543 174.900 0.048 0.000 0.994 264 G CA -0.142 44.984 45.100 0.044 0.000 0.644 264 G HN 0.639 nan 8.290 nan 0.000 0.508 265 A N 0.289 123.153 122.820 0.074 0.000 2.425 265 A HA 0.545 4.864 4.320 -0.002 0.000 0.242 265 A C 0.422 178.050 177.584 0.074 0.000 1.077 265 A CA 0.485 52.584 52.037 0.103 0.000 0.781 265 A CB 0.330 19.406 19.000 0.127 0.000 1.020 265 A HN 0.277 nan 8.150 nan 0.000 0.494 266 D N -0.369 120.076 120.400 0.075 0.000 2.451 266 D HA 0.399 5.038 4.640 -0.002 0.000 0.259 266 D C -0.377 175.900 176.300 -0.038 0.000 1.201 266 D CA -0.034 53.925 54.000 -0.068 0.000 1.028 266 D CB 1.168 41.832 40.800 -0.228 0.000 1.095 266 D HN 0.175 nan 8.370 nan 0.000 0.539 267 V N 1.835 121.674 119.914 -0.125 0.000 2.364 267 V HA 0.138 4.257 4.120 -0.002 0.000 0.272 267 V C -0.557 175.462 176.094 -0.124 0.000 1.036 267 V CA -0.495 61.779 62.300 -0.043 0.000 0.880 267 V CB -0.140 31.649 31.823 -0.057 0.000 0.991 267 V HN 0.301 nan 8.190 nan 0.000 0.460 268 Y N 2.842 123.118 120.300 -0.040 0.000 2.335 268 Y HA 0.310 4.858 4.550 -0.002 0.000 0.323 268 Y C 1.413 177.293 175.900 -0.033 0.000 1.224 268 Y CA -0.491 57.588 58.100 -0.034 0.000 1.241 268 Y CB 1.141 39.582 38.460 -0.031 0.000 1.235 268 Y HN 0.336 nan 8.280 nan 0.000 0.492 269 V N 2.028 122.002 119.914 0.101 0.000 2.278 269 V HA -0.363 3.755 4.120 -0.002 0.000 0.251 269 V C 1.957 178.082 176.094 0.051 0.000 1.062 269 V CA 2.199 64.528 62.300 0.050 0.000 1.038 269 V CB -0.503 31.342 31.823 0.036 0.000 0.646 269 V HN 0.766 nan 8.190 nan 0.000 0.447 270 R N 0.116 120.657 120.500 0.069 0.000 2.328 270 R HA -0.025 4.314 4.340 -0.002 0.000 0.207 270 R C 1.974 178.286 176.300 0.020 0.000 1.056 270 R CA 0.844 56.963 56.100 0.032 0.000 1.016 270 R CB -0.402 29.908 30.300 0.016 0.000 0.872 270 R HN 0.596 nan 8.270 nan 0.000 0.471 271 G N 0.149 108.973 108.800 0.040 0.000 3.126 271 G HA2 0.149 4.108 3.960 -0.002 0.000 0.224 271 G HA3 0.149 4.108 3.960 -0.002 0.000 0.224 271 G C 0.419 175.316 174.900 -0.005 0.000 1.142 271 G CA -0.347 44.762 45.100 0.014 0.000 0.759 271 G HN 0.052 nan 8.290 nan 0.000 0.550 272 I N 1.212 121.782 120.570 -0.000 0.000 2.342 272 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 272 I C 1.232 177.340 176.117 -0.015 0.000 1.010 272 I CA -0.634 60.658 61.300 -0.014 0.000 1.308 272 I CB 2.047 40.040 38.000 -0.012 0.000 1.400 272 I HN 0.057 nan 8.210 nan 0.000 0.488 273 A N 6.579 129.387 122.820 -0.021 0.000 1.963 273 A HA 0.280 4.599 4.320 -0.002 0.000 0.207 273 A C 0.685 178.262 177.584 -0.012 0.000 1.243 273 A CA 0.666 52.694 52.037 -0.016 0.000 0.728 273 A CB 0.363 19.351 19.000 -0.020 0.000 0.895 273 A HN 0.683 nan 8.150 nan 0.000 0.467 274 K N -0.720 119.671 120.400 -0.016 0.000 2.536 274 K HA 0.689 5.007 4.320 -0.002 0.000 0.269 274 K C -1.419 175.170 176.600 -0.017 0.000 0.965 274 K CA -0.592 55.687 56.287 -0.012 0.000 0.860 274 K CB 2.371 34.867 32.500 -0.007 0.000 1.423 274 K HN 0.413 nan 8.250 nan 0.000 0.438 275 L N -2.662 118.552 121.223 -0.015 0.000 2.622 275 L HA 0.565 4.904 4.340 -0.002 0.000 0.258 275 L C -0.833 176.027 176.870 -0.017 0.000 0.996 275 L CA -0.979 53.849 54.840 -0.020 0.000 0.858 275 L CB 2.048 44.094 42.059 -0.022 0.000 1.449 275 L HN 0.452 nan 8.230 nan 0.000 0.411 276 S N 0.529 116.216 115.700 -0.021 0.000 2.585 276 S HA 0.316 4.784 4.470 -0.002 0.000 0.273 276 S C -0.196 174.393 174.600 -0.018 0.000 1.339 276 S CA -0.603 57.585 58.200 -0.020 0.000 1.028 276 S CB 0.695 63.880 63.200 -0.026 0.000 0.906 276 S HN 0.506 nan 8.310 nan 0.000 0.528 277 K N 0.718 121.109 120.400 -0.015 0.000 2.202 277 K HA 0.443 4.762 4.320 -0.002 0.000 0.264 277 K C 1.151 177.742 176.600 -0.014 0.000 1.010 277 K CA 0.267 56.547 56.287 -0.013 0.000 0.940 277 K CB 0.365 32.859 32.500 -0.010 0.000 0.983 277 K HN 0.883 nan 8.250 nan 0.000 0.475 278 G N 1.572 110.365 108.800 -0.013 0.000 2.153 278 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.252 278 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.252 278 G C 0.084 174.975 174.900 -0.015 0.000 0.994 278 G CA -0.239 44.854 45.100 -0.012 0.000 0.698 278 G HN 0.533 nan 8.290 nan 0.000 0.521 279 I N 1.489 122.048 120.570 -0.018 0.000 2.533 279 I HA 0.417 4.586 4.170 -0.002 0.000 0.284 279 I C 1.294 177.400 176.117 -0.019 0.000 1.109 279 I CA 0.640 61.927 61.300 -0.022 0.000 1.412 279 I CB 0.867 38.851 38.000 -0.027 0.000 1.396 279 I HN 0.174 nan 8.210 nan 0.000 0.543 280 G N 5.533 114.322 108.800 -0.018 0.000 2.417 280 G HA2 0.410 4.369 3.960 -0.002 0.000 0.334 280 G HA3 0.410 4.369 3.960 -0.002 0.000 0.334 280 G C -0.697 174.192 174.900 -0.018 0.000 1.150 280 G CA -0.798 44.293 45.100 -0.016 0.000 0.923 280 G HN 0.531 nan 8.290 nan 0.000 0.485 281 K N 0.119 120.509 120.400 -0.018 0.000 2.489 281 K HA 0.323 4.642 4.320 -0.002 0.000 0.278 281 K C 1.331 177.921 176.600 -0.018 0.000 1.000 281 K CA 1.265 57.540 56.287 -0.021 0.000 1.012 281 K CB 0.686 33.174 32.500 -0.019 0.000 0.903 281 K HN 1.058 nan 8.250 nan 0.000 0.485 282 G N 1.663 110.450 108.800 -0.022 0.000 2.225 282 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.254 282 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.254 282 G C 0.109 175.000 174.900 -0.014 0.000 0.988 282 G CA 0.372 45.462 45.100 -0.017 0.000 0.625 282 G HN 0.688 nan 8.290 nan 0.000 0.527 283 E N 1.328 121.517 120.200 -0.017 0.000 2.373 283 E HA 0.440 4.789 4.350 -0.002 0.000 0.267 283 E C 0.112 176.698 176.600 -0.024 0.000 1.032 283 E CA 0.106 56.496 56.400 -0.017 0.000 0.889 283 E CB 0.321 30.009 29.700 -0.019 0.000 0.984 283 E HN 0.141 nan 8.360 nan 0.000 0.425 284 T N 3.632 118.174 114.554 -0.020 0.000 2.814 284 T HA 0.309 4.658 4.350 -0.002 0.000 0.297 284 T C -0.367 174.305 174.700 -0.046 0.000 0.956 284 T CA -0.468 61.617 62.100 -0.027 0.000 1.123 284 T CB 0.545 69.407 68.868 -0.009 0.000 0.902 284 T HN 0.388 nan 8.240 nan 0.000 0.528 285 V N 2.083 121.964 119.914 -0.055 0.000 2.962 285 V HA 0.805 4.923 4.120 -0.002 0.000 0.313 285 V C -0.792 175.261 176.094 -0.069 0.000 1.099 285 V CA -1.429 60.832 62.300 -0.065 0.000 0.971 285 V CB 1.863 33.651 31.823 -0.059 0.000 1.028 285 V HN 0.643 nan 8.190 nan 0.000 0.430 286 L N 3.292 124.476 121.223 -0.065 0.000 2.289 286 L HA 0.711 5.049 4.340 -0.002 0.000 0.285 286 L C -0.293 176.545 176.870 -0.054 0.000 1.049 286 L CA 0.029 54.842 54.840 -0.045 0.000 0.804 286 L CB 1.552 43.600 42.059 -0.019 0.000 1.195 286 L HN 0.657 nan 8.230 nan 0.000 0.428 287 V N 5.418 125.289 119.914 -0.071 0.000 2.364 287 V HA 0.437 4.556 4.120 -0.002 0.000 0.272 287 V C -0.062 175.994 176.094 -0.064 0.000 1.036 287 V CA -0.537 61.716 62.300 -0.078 0.000 0.880 287 V CB 0.864 32.624 31.823 -0.104 0.000 0.991 287 V HN 0.841 nan 8.190 nan 0.000 0.460 288 E N 2.289 122.451 120.200 -0.062 0.000 2.299 288 E HA 0.578 4.926 4.350 -0.002 0.000 0.265 288 E C -0.262 176.275 176.600 -0.105 0.000 0.911 288 E CA -0.821 55.542 56.400 -0.061 0.000 0.789 288 E CB 2.130 31.812 29.700 -0.029 0.000 1.246 288 E HN 0.716 nan 8.360 nan 0.000 0.427 289 T N -1.686 112.789 114.554 -0.130 0.000 2.824 289 T HA 0.235 4.584 4.350 -0.002 0.000 0.277 289 T C 1.204 175.837 174.700 -0.111 0.000 0.975 289 T CA -0.620 61.361 62.100 -0.199 0.000 0.966 289 T CB 0.379 69.083 68.868 -0.273 0.000 1.054 289 T HN 0.412 nan 8.240 nan 0.000 0.533 290 L N 0.008 121.160 121.223 -0.118 0.000 2.362 290 L HA 0.039 4.378 4.340 -0.002 0.000 0.219 290 L C 2.468 179.308 176.870 -0.050 0.000 1.134 290 L CA 1.124 55.920 54.840 -0.072 0.000 0.807 290 L CB -0.423 41.586 42.059 -0.083 0.000 0.927 290 L HN 0.714 nan 8.230 nan 0.000 0.447 291 K N -0.317 120.041 120.400 -0.069 0.000 2.404 291 K HA 0.205 4.523 4.320 -0.002 0.000 0.194 291 K C 1.229 177.874 176.600 0.076 0.000 1.023 291 K CA 0.582 56.862 56.287 -0.013 0.000 1.094 291 K CB 0.534 32.981 32.500 -0.088 0.000 0.841 291 K HN 0.309 nan 8.250 nan 0.000 0.523 292 G N 2.010 110.835 108.800 0.042 0.000 2.157 292 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.239 292 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.239 292 G C -0.483 174.446 174.900 0.048 0.000 0.982 292 G CA -0.280 44.857 45.100 0.063 0.000 0.650 292 G HN 0.373 nan 8.290 nan 0.000 0.527 293 E N 0.613 120.824 120.200 0.018 0.000 2.338 293 E HA 0.550 4.899 4.350 -0.002 0.000 0.272 293 E C 0.696 177.284 176.600 -0.020 0.000 1.029 293 E CA 0.168 56.562 56.400 -0.011 0.000 0.872 293 E CB 1.131 30.822 29.700 -0.016 0.000 1.015 293 E HN 0.657 nan 8.360 nan 0.000 0.417 294 A N 3.209 126.031 122.820 0.003 0.000 2.444 294 A HA 0.146 4.464 4.320 -0.002 0.000 0.273 294 A C 0.791 178.421 177.584 0.077 0.000 1.136 294 A CA -0.420 51.666 52.037 0.081 0.000 0.799 294 A CB 0.351 19.459 19.000 0.179 0.000 1.081 294 A HN 0.559 nan 8.150 nan 0.000 0.509 295 V N 1.957 121.881 119.914 0.016 0.000 2.672 295 V HA 0.432 4.551 4.120 -0.002 0.000 0.242 295 V C 1.203 177.239 176.094 -0.097 0.000 1.059 295 V CA 1.898 64.175 62.300 -0.039 0.000 1.081 295 V CB -0.544 31.214 31.823 -0.109 0.000 0.752 295 V HN 1.277 nan 8.190 nan 0.000 0.472 296 A N -0.674 122.011 122.820 -0.226 0.000 2.483 296 A HA 0.671 4.990 4.320 -0.002 0.000 0.294 296 A C -1.437 175.848 177.584 -0.498 0.000 1.077 296 A CA 0.203 51.897 52.037 -0.571 0.000 0.633 296 A CB 1.217 20.013 19.000 -0.341 0.000 1.318 296 A HN 0.735 nan 8.150 nan 0.000 0.455 297 V N -2.529 117.064 119.914 -0.535 0.000 3.040 297 V HA 1.067 5.186 4.120 -0.002 0.000 0.312 297 V C 0.142 176.127 176.094 -0.182 0.000 1.115 297 V CA 0.127 62.270 62.300 -0.261 0.000 0.998 297 V CB 1.208 32.938 31.823 -0.154 0.000 1.042 297 V HN 2.532 nan 8.190 nan 0.000 0.433 298 G N 0.477 109.210 108.800 -0.112 0.000 2.489 298 G HA2 0.757 4.716 3.960 -0.002 0.000 0.305 298 G HA3 0.757 4.716 3.960 -0.002 0.000 0.305 298 G C -1.126 173.736 174.900 -0.064 0.000 1.311 298 G CA -0.270 44.777 45.100 -0.089 0.000 0.813 298 G HN 1.222 nan 8.290 nan 0.000 0.480 299 K N -0.760 119.605 120.400 -0.058 0.000 2.185 299 K HA 0.911 5.229 4.320 -0.002 0.000 0.269 299 K C 0.252 176.819 176.600 -0.054 0.000 0.987 299 K CA -0.043 56.216 56.287 -0.047 0.000 0.865 299 K CB 1.288 33.766 32.500 -0.037 0.000 1.090 299 K HN 2.087 nan 8.250 nan 0.000 0.450 300 A N 1.940 124.731 122.820 -0.048 0.000 2.450 300 A HA 0.490 4.808 4.320 -0.002 0.000 0.255 300 A C 0.930 178.485 177.584 -0.048 0.000 1.096 300 A CA -0.330 51.677 52.037 -0.050 0.000 0.778 300 A CB -0.137 18.839 19.000 -0.041 0.000 1.031 300 A HN 0.832 nan 8.150 nan 0.000 0.494 301 L N 1.486 122.674 121.223 -0.058 0.000 2.513 301 L HA 0.217 4.556 4.340 -0.002 0.000 0.222 301 L C 0.487 177.330 176.870 -0.046 0.000 1.096 301 L CA 0.522 55.329 54.840 -0.056 0.000 0.857 301 L CB -0.214 41.799 42.059 -0.076 0.000 1.026 301 L HN 0.688 nan 8.230 nan 0.000 0.469 302 M N -0.247 119.327 119.600 -0.044 0.000 2.593 302 M HA 0.299 4.778 4.480 -0.002 0.000 0.290 302 M C -0.891 175.392 176.300 -0.029 0.000 1.244 302 M CA -0.638 54.642 55.300 -0.034 0.000 0.857 302 M CB 2.367 34.947 32.600 -0.034 0.000 1.738 302 M HN 0.005 nan 8.290 nan 0.000 0.461 303 N N -0.221 118.465 118.700 -0.023 0.000 2.434 303 N HA 0.266 5.005 4.740 -0.002 0.000 0.266 303 N C 0.073 175.572 175.510 -0.019 0.000 1.223 303 N CA -0.383 52.655 53.050 -0.020 0.000 0.972 303 N CB 0.751 39.229 38.487 -0.015 0.000 1.207 303 N HN 0.547 nan 8.380 nan 0.000 0.525 304 T N 0.943 115.487 114.554 -0.018 0.000 2.653 304 T HA -0.187 4.161 4.350 -0.002 0.000 0.268 304 T C 1.610 176.303 174.700 -0.013 0.000 1.035 304 T CA 1.725 63.816 62.100 -0.016 0.000 1.154 304 T CB -0.174 68.685 68.868 -0.014 0.000 0.862 304 T HN 0.529 nan 8.240 nan 0.000 0.441 305 K N 0.891 121.285 120.400 -0.011 0.000 2.026 305 K HA -0.093 4.225 4.320 -0.002 0.000 0.208 305 K C 2.448 179.043 176.600 -0.009 0.000 1.048 305 K CA 1.323 57.604 56.287 -0.009 0.000 0.929 305 K CB -0.191 32.305 32.500 -0.007 0.000 0.713 305 K HN 0.485 nan 8.250 nan 0.000 0.439 306 E N 0.820 121.013 120.200 -0.011 0.000 2.085 306 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 306 E C 2.063 178.657 176.600 -0.011 0.000 0.994 306 E CA 0.954 57.347 56.400 -0.011 0.000 0.801 306 E CB -0.078 29.613 29.700 -0.014 0.000 0.743 306 E HN 0.198 nan 8.360 nan 0.000 0.453 307 I N 1.004 121.566 120.570 -0.013 0.000 2.226 307 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 307 I C 2.419 178.532 176.117 -0.008 0.000 1.100 307 I CA 1.327 62.619 61.300 -0.013 0.000 1.374 307 I CB -0.943 37.047 38.000 -0.017 0.000 1.057 307 I HN 0.187 nan 8.210 nan 0.000 0.413 308 L N 0.460 121.678 121.223 -0.008 0.000 2.141 308 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 308 L C 2.091 178.959 176.870 -0.003 0.000 1.094 308 L CA 1.086 55.923 54.840 -0.005 0.000 0.763 308 L CB -0.479 41.577 42.059 -0.005 0.000 0.908 308 L HN 0.326 nan 8.230 nan 0.000 0.437 309 N N -0.005 118.693 118.700 -0.004 0.000 2.415 309 N HA 0.066 4.804 4.740 -0.002 0.000 0.176 309 N C 0.765 176.275 175.510 -0.001 0.000 1.042 309 N CA 0.517 53.566 53.050 -0.002 0.000 0.902 309 N CB 0.076 38.562 38.487 -0.003 0.000 0.986 309 N HN 0.164 nan 8.380 nan 0.000 0.447 310 A N 0.958 123.777 122.820 -0.001 0.000 2.366 310 A HA 0.186 4.505 4.320 -0.002 0.000 0.249 310 A C 0.873 178.461 177.584 0.006 0.000 1.084 310 A CA 0.156 52.194 52.037 0.002 0.000 0.794 310 A CB 0.233 19.235 19.000 0.002 0.000 1.034 310 A HN 0.348 nan 8.150 nan 0.000 0.491 311 D N -1.205 119.200 120.400 0.009 0.000 2.500 311 D HA 0.362 5.000 4.640 -0.002 0.000 0.218 311 D C 0.209 176.521 176.300 0.020 0.000 1.140 311 D CA 0.461 54.467 54.000 0.011 0.000 0.830 311 D CB 0.310 41.115 40.800 0.007 0.000 1.055 311 D HN 0.558 nan 8.370 nan 0.000 0.512 312 K N -1.515 118.901 120.400 0.026 0.000 2.533 312 K HA 0.844 5.163 4.320 -0.002 0.000 0.284 312 K C 0.097 176.727 176.600 0.050 0.000 1.025 312 K CA -0.335 55.980 56.287 0.046 0.000 0.900 312 K CB 1.320 33.843 32.500 0.038 0.000 1.519 312 K HN 1.223 nan 8.250 nan 0.000 0.432 313 G N -0.702 108.148 108.800 0.084 0.000 2.497 313 G HA2 0.031 3.990 3.960 -0.002 0.000 0.686 313 G HA3 0.031 3.990 3.960 -0.002 0.000 0.686 313 G C -1.408 173.487 174.900 -0.008 0.000 1.288 313 G CA -0.584 44.540 45.100 0.040 0.000 0.899 313 G HN 0.824 nan 8.290 nan 0.000 0.608 314 V N 1.388 121.217 119.914 -0.143 0.000 2.383 314 V HA 0.576 4.695 4.120 -0.002 0.000 0.275 314 V C 1.388 177.361 176.094 -0.202 0.000 1.036 314 V CA 0.764 62.853 62.300 -0.352 0.000 0.889 314 V CB 0.718 32.280 31.823 -0.435 0.000 0.985 314 V HN 1.816 nan 8.190 nan 0.000 0.459 315 A N 4.993 127.707 122.820 -0.178 0.000 1.911 315 A HA 0.339 4.658 4.320 -0.002 0.000 0.212 315 A C 0.699 178.216 177.584 -0.111 0.000 1.189 315 A CA 0.650 52.622 52.037 -0.108 0.000 0.639 315 A CB 0.311 19.270 19.000 -0.068 0.000 0.839 315 A HN 0.588 nan 8.150 nan 0.000 0.449 316 V N 0.841 120.672 119.914 -0.138 0.000 2.638 316 V HA 0.318 4.437 4.120 -0.002 0.000 0.306 316 V C -1.585 174.429 176.094 -0.134 0.000 1.052 316 V CA -0.814 61.416 62.300 -0.116 0.000 0.885 316 V CB 1.788 33.553 31.823 -0.096 0.000 0.999 316 V HN 0.416 nan 8.190 nan 0.000 0.424 317 D N 3.833 124.168 120.400 -0.109 0.000 2.411 317 D HA 0.301 4.939 4.640 -0.002 0.000 0.225 317 D C -0.184 176.063 176.300 -0.088 0.000 1.156 317 D CA -0.084 53.856 54.000 -0.100 0.000 0.874 317 D CB 1.218 41.971 40.800 -0.079 0.000 1.034 317 D HN 0.267 nan 8.370 nan 0.000 0.502 318 V N 4.806 124.665 119.914 -0.091 0.000 2.529 318 V HA 0.041 4.159 4.120 -0.002 0.000 0.292 318 V C 1.300 177.343 176.094 -0.085 0.000 1.028 318 V CA 0.450 62.692 62.300 -0.096 0.000 1.074 318 V CB 0.913 32.680 31.823 -0.092 0.000 0.958 318 V HN 0.608 nan 8.190 nan 0.000 0.481 319 E N 3.319 123.461 120.200 -0.097 0.000 2.413 319 E HA 0.208 4.557 4.350 -0.002 0.000 0.203 319 E C 0.601 177.150 176.600 -0.084 0.000 0.957 319 E CA -0.099 56.256 56.400 -0.074 0.000 0.950 319 E CB 0.746 30.414 29.700 -0.054 0.000 0.957 319 E HN 0.493 nan 8.360 nan 0.000 0.497 320 R N 0.613 121.024 120.500 -0.148 0.000 2.536 320 R HA 0.249 4.588 4.340 -0.002 0.000 0.269 320 R C -1.912 174.204 176.300 -0.307 0.000 1.113 320 R CA -0.332 55.674 56.100 -0.157 0.000 0.948 320 R CB 1.507 31.754 30.300 -0.089 0.000 1.237 320 R HN -0.163 nan 8.270 nan 0.000 0.441 321 V N 6.115 125.927 119.914 -0.171 0.000 2.481 321 V HA 0.309 4.427 4.120 -0.002 0.000 0.286 321 V C 0.205 176.305 176.094 0.010 0.000 1.042 321 V CA -0.054 62.153 62.300 -0.155 0.000 0.928 321 V CB 1.449 33.234 31.823 -0.063 0.000 0.986 321 V HN 0.849 nan 8.190 nan 0.000 0.462 322 Y N 2.078 122.392 120.300 0.022 0.000 2.522 322 Y HA 0.301 4.850 4.550 -0.002 0.000 0.277 322 Y C 1.194 177.172 175.900 0.131 0.000 1.104 322 Y CA -0.469 57.670 58.100 0.066 0.000 1.260 322 Y CB 0.747 39.236 38.460 0.048 0.000 1.151 322 Y HN 0.473 nan 8.280 nan 0.000 0.539 323 M N 1.377 121.104 119.600 0.213 0.000 2.216 323 M HA 0.168 4.647 4.480 -0.002 0.000 0.356 323 M C -1.084 175.322 176.300 0.176 0.000 1.205 323 M CA -0.547 54.849 55.300 0.160 0.000 1.122 323 M CB 0.719 33.345 32.600 0.043 0.000 1.571 323 M HN -0.038 nan 8.290 nan 0.000 0.464 324 D N 4.238 124.793 120.400 0.257 0.000 2.414 324 D HA 0.114 4.753 4.640 -0.002 0.000 0.242 324 D C -0.154 176.201 176.300 0.092 0.000 1.129 324 D CA 0.409 54.506 54.000 0.162 0.000 0.885 324 D CB 0.616 41.532 40.800 0.193 0.000 1.198 324 D HN 0.518 nan 8.370 nan 0.000 0.437 325 R N 0.766 121.263 120.500 -0.005 0.000 2.734 325 R HA 0.341 4.680 4.340 -0.002 0.000 0.266 325 R C 1.337 177.687 176.300 0.084 0.000 1.044 325 R CA 0.526 56.589 56.100 -0.061 0.000 1.128 325 R CB 0.223 30.328 30.300 -0.324 0.000 1.010 325 R HN 0.706 nan 8.270 nan 0.000 0.461 326 G N 0.956 109.859 108.800 0.172 0.000 2.179 326 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 326 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 326 G C 0.857 175.838 174.900 0.136 0.000 0.977 326 G CA 0.676 45.867 45.100 0.152 0.000 0.641 326 G HN 0.632 nan 8.290 nan 0.000 0.533 327 T N -0.854 113.798 114.554 0.163 0.000 2.812 327 T HA 0.167 4.516 4.350 -0.002 0.000 0.264 327 T C 0.954 175.704 174.700 0.083 0.000 1.042 327 T CA 1.435 63.630 62.100 0.157 0.000 1.140 327 T CB 0.037 69.042 68.868 0.228 0.000 0.870 327 T HN 0.393 nan 8.240 nan 0.000 0.445 328 Y N 0.530 120.842 120.300 0.020 0.000 2.534 328 Y HA 0.422 4.971 4.550 -0.002 0.000 0.329 328 Y C -2.393 173.387 175.900 -0.201 0.000 1.154 328 Y CA -2.948 55.084 58.100 -0.114 0.000 1.192 328 Y CB 0.644 39.033 38.460 -0.119 0.000 1.275 328 Y HN -0.107 nan 8.280 nan 0.000 0.491 329 P HA 0.161 nan 4.420 nan 0.000 0.264 329 P C -0.464 176.762 177.300 -0.123 0.000 1.193 329 P CA 0.047 62.967 63.100 -0.299 0.000 0.763 329 P CB 0.308 31.690 31.700 -0.529 0.000 0.810 330 R N 3.806 124.257 120.500 -0.081 0.000 2.490 330 R HA 0.474 4.813 4.340 -0.002 0.000 0.280 330 R C 0.359 176.605 176.300 -0.090 0.000 1.077 330 R CA -0.114 55.933 56.100 -0.089 0.000 1.065 330 R CB -0.393 29.847 30.300 -0.101 0.000 1.003 330 R HN 0.452 nan 8.270 nan 0.000 0.470 331 M N 0.000 119.544 119.600 -0.093 0.000 2.572 331 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 331 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 331 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 331 M HN 0.000 nan 8.290 nan 0.000 0.411