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 2d3a_1_J DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.991 174.990 0.001 0.000 1.270 3 C CA 0.000 59.018 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 4 L N 1.965 123.188 121.223 0.000 0.000 2.131 4 L HA 0.031 4.372 4.340 0.001 0.000 0.206 4 L C 2.793 179.664 176.870 0.002 0.000 1.087 4 L CA 2.873 57.713 54.840 0.001 0.000 0.767 4 L CB -0.521 41.536 42.059 -0.002 0.000 0.917 4 L HN 0.931 nan 8.230 nan 0.000 0.441 5 T N -5.110 109.445 114.554 0.001 0.000 2.995 5 T HA -0.127 4.223 4.350 0.001 0.000 0.269 5 T C 1.603 176.306 174.700 0.005 0.000 1.091 5 T CA 0.948 63.050 62.100 0.003 0.000 1.128 5 T CB -0.402 68.467 68.868 0.001 0.000 0.891 5 T HN 0.199 nan 8.240 nan 0.000 0.492 6 D N 1.389 121.791 120.400 0.004 0.000 2.178 6 D HA 0.014 4.654 4.640 0.001 0.000 0.201 6 D C 1.973 178.278 176.300 0.008 0.000 0.980 6 D CA 0.853 54.856 54.000 0.004 0.000 0.842 6 D CB -0.112 40.690 40.800 0.003 0.000 0.948 6 D HN 0.418 nan 8.370 nan 0.000 0.472 7 L N -0.164 121.065 121.223 0.009 0.000 2.202 7 L HA -0.035 4.305 4.340 0.001 0.000 0.205 7 L C 2.473 179.353 176.870 0.017 0.000 1.083 7 L CA 0.223 55.070 54.840 0.012 0.000 0.790 7 L CB -0.093 41.973 42.059 0.010 0.000 0.942 7 L HN -0.129 nan 8.230 nan 0.000 0.452 8 V N 0.276 120.200 119.914 0.016 0.000 2.490 8 V HA -0.207 3.914 4.120 0.001 0.000 0.250 8 V C 1.550 177.661 176.094 0.028 0.000 1.061 8 V CA 1.504 63.819 62.300 0.024 0.000 1.064 8 V CB -0.500 31.335 31.823 0.021 0.000 0.670 8 V HN 0.496 nan 8.190 nan 0.000 0.461 9 N N -0.258 118.453 118.700 0.019 0.000 2.270 9 N HA 0.197 4.937 4.740 0.001 0.000 0.198 9 N C 0.362 175.881 175.510 0.014 0.000 1.117 9 N CA 0.003 53.062 53.050 0.015 0.000 0.845 9 N CB 0.058 38.548 38.487 0.005 0.000 0.980 9 N HN 0.375 nan 8.380 nan 0.000 0.486 10 L N 1.485 122.718 121.223 0.017 0.000 2.559 10 L HA -0.076 4.264 4.340 0.001 0.000 0.282 10 L C 0.757 177.639 176.870 0.020 0.000 1.232 10 L CA 0.168 55.018 54.840 0.017 0.000 0.885 10 L CB 0.166 42.236 42.059 0.018 0.000 1.131 10 L HN 0.024 nan 8.230 nan 0.000 0.498 11 N N 3.542 122.252 118.700 0.017 0.000 2.415 11 N HA 0.157 4.898 4.740 0.001 0.000 0.246 11 N C 0.665 176.187 175.510 0.019 0.000 1.078 11 N CA -0.051 53.011 53.050 0.019 0.000 0.942 11 N CB 0.870 39.366 38.487 0.016 0.000 1.140 11 N HN 0.524 nan 8.380 nan 0.000 0.501 12 L N 1.687 122.924 121.223 0.024 0.000 2.217 12 L HA -0.083 4.257 4.340 0.001 0.000 0.211 12 L C 1.857 178.738 176.870 0.018 0.000 1.107 12 L CA 0.489 55.342 54.840 0.022 0.000 0.783 12 L CB -0.260 41.815 42.059 0.026 0.000 0.919 12 L HN 0.490 nan 8.230 nan 0.000 0.442 13 S N 0.124 115.835 115.700 0.019 0.000 2.413 13 S HA -0.223 4.247 4.470 0.001 0.000 0.237 13 S C 1.247 175.853 174.600 0.011 0.000 1.044 13 S CA 1.603 59.812 58.200 0.015 0.000 1.024 13 S CB -0.381 62.829 63.200 0.016 0.000 0.829 13 S HN 0.492 nan 8.310 nan 0.000 0.475 14 D N 0.406 120.813 120.400 0.011 0.000 2.371 14 D HA 0.040 4.681 4.640 0.001 0.000 0.221 14 D C 1.326 177.630 176.300 0.007 0.000 0.986 14 D CA 0.914 54.919 54.000 0.008 0.000 0.899 14 D CB -0.066 40.739 40.800 0.008 0.000 0.902 14 D HN 0.464 nan 8.370 nan 0.000 0.530 15 T N -1.750 112.809 114.554 0.008 0.000 3.048 15 T HA 0.091 4.442 4.350 0.001 0.000 0.254 15 T C 0.822 175.526 174.700 0.006 0.000 0.942 15 T CA 0.151 62.255 62.100 0.007 0.000 0.931 15 T CB 1.123 69.996 68.868 0.009 0.000 1.220 15 T HN 0.207 nan 8.240 nan 0.000 0.503 16 T N -0.432 114.127 114.554 0.008 0.000 2.816 16 T HA 0.508 4.858 4.350 0.001 0.000 0.299 16 T C -0.138 174.566 174.700 0.006 0.000 1.230 16 T CA -0.753 61.351 62.100 0.006 0.000 1.007 16 T CB 2.389 71.261 68.868 0.005 0.000 1.289 16 T HN -0.090 nan 8.240 nan 0.000 0.508 17 E N -0.104 120.098 120.200 0.003 0.000 2.442 17 E HA 0.087 4.437 4.350 0.001 0.000 0.195 17 E C 0.249 176.851 176.600 0.003 0.000 1.030 17 E CA 0.057 56.458 56.400 0.002 0.000 0.869 17 E CB 0.220 29.919 29.700 -0.002 0.000 0.857 17 E HN 0.426 nan 8.360 nan 0.000 0.505 18 K N 0.884 121.286 120.400 0.004 0.000 2.440 18 K HA 0.087 4.407 4.320 0.001 0.000 0.270 18 K C -0.406 176.201 176.600 0.012 0.000 0.980 18 K CA 0.322 56.611 56.287 0.004 0.000 0.953 18 K CB 0.512 33.014 32.500 0.003 0.000 0.925 18 K HN -0.127 nan 8.250 nan 0.000 0.497 19 I N 2.364 122.942 120.570 0.012 0.000 2.730 19 I HA 0.337 4.507 4.170 0.001 0.000 0.298 19 I C -0.730 175.407 176.117 0.034 0.000 1.089 19 I CA -0.515 60.800 61.300 0.025 0.000 1.041 19 I CB 1.892 39.904 38.000 0.019 0.000 1.235 19 I HN 0.422 nan 8.210 nan 0.000 0.423 20 I N 4.876 125.480 120.570 0.057 0.000 2.377 20 I HA 0.687 4.858 4.170 0.001 0.000 0.293 20 I C -0.163 176.020 176.117 0.109 0.000 0.987 20 I CA -0.563 60.785 61.300 0.079 0.000 1.185 20 I CB 1.609 39.664 38.000 0.092 0.000 1.341 20 I HN 0.612 nan 8.210 nan 0.000 0.455 21 A N 4.834 127.740 122.820 0.142 0.000 2.304 21 A HA 0.578 4.899 4.320 0.001 0.000 0.314 21 A C -0.620 177.162 177.584 0.330 0.000 1.187 21 A CA -0.513 51.648 52.037 0.207 0.000 0.810 21 A CB 1.063 20.203 19.000 0.233 0.000 1.183 21 A HN 0.687 nan 8.150 nan 0.000 0.487 22 E N 1.809 122.180 120.200 0.285 0.000 2.089 22 E HA 0.441 4.791 4.350 0.001 0.000 0.284 22 E C -1.635 175.180 176.600 0.357 0.000 1.023 22 E CA -0.045 56.547 56.400 0.321 0.000 0.819 22 E CB 0.190 30.020 29.700 0.217 0.000 1.076 22 E HN 0.479 nan 8.360 nan 0.000 0.396 23 Y N 4.327 124.805 120.300 0.296 0.000 2.350 23 Y HA 0.332 4.883 4.550 0.001 0.000 0.340 23 Y C 0.100 176.171 175.900 0.284 0.000 1.006 23 Y CA -0.600 57.699 58.100 0.331 0.000 1.166 23 Y CB 0.611 39.386 38.460 0.524 0.000 1.168 23 Y HN 0.447 nan 8.280 nan 0.000 0.502 24 I N 4.535 125.247 120.570 0.237 0.000 2.377 24 I HA 0.379 4.549 4.170 0.001 0.000 0.293 24 I C -0.706 175.547 176.117 0.228 0.000 0.987 24 I CA -0.666 60.648 61.300 0.022 0.000 1.185 24 I CB 1.006 38.837 38.000 -0.282 0.000 1.341 24 I HN 0.730 nan 8.210 nan 0.000 0.455 25 W N 5.891 127.120 121.300 -0.117 0.000 3.038 25 W HA 0.800 5.460 4.660 0.000 0.000 0.347 25 W C -2.067 174.312 176.519 -0.234 0.000 1.219 25 W CA -1.045 56.203 57.345 -0.162 0.000 1.142 25 W CB 0.465 29.829 29.460 -0.159 0.000 1.484 25 W HN 0.080 nan 8.180 nan 0.000 0.586 26 I N 2.617 123.131 120.570 -0.094 0.000 2.359 26 I HA 0.584 4.755 4.170 0.001 0.000 0.294 26 I C 0.907 176.982 176.117 -0.070 0.000 0.987 26 I CA -0.556 60.573 61.300 -0.284 0.000 1.225 26 I CB 1.177 38.891 38.000 -0.478 0.000 1.366 26 I HN 0.738 nan 8.210 nan 0.000 0.466 27 G N 2.926 111.642 108.800 -0.140 0.000 2.532 27 G HA2 0.362 4.323 3.960 0.001 0.000 0.291 27 G HA3 0.362 4.323 3.960 0.001 0.000 0.291 27 G C 1.039 175.954 174.900 0.026 0.000 1.349 27 G CA -0.054 45.039 45.100 -0.011 0.000 1.038 27 G HN 0.778 nan 8.290 nan 0.000 0.518 28 G N -0.390 108.443 108.800 0.055 0.000 2.469 28 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 28 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 28 G C 2.017 176.933 174.900 0.027 0.000 1.136 28 G CA 2.052 47.180 45.100 0.047 0.000 0.759 28 G HN 1.116 nan 8.290 nan 0.000 0.562 29 S N -0.354 115.357 115.700 0.019 0.000 2.561 29 S HA 0.326 4.796 4.470 0.001 0.000 0.225 29 S C 2.066 176.687 174.600 0.035 0.000 0.977 29 S CA 0.934 59.150 58.200 0.026 0.000 0.926 29 S CB -0.225 62.991 63.200 0.027 0.000 0.769 29 S HN 1.618 nan 8.310 nan 0.000 0.533 30 G N 0.839 109.651 108.800 0.020 0.000 2.220 30 G HA2 -0.268 3.693 3.960 0.001 0.000 0.269 30 G HA3 -0.268 3.693 3.960 0.001 0.000 0.269 30 G C 0.704 175.653 174.900 0.083 0.000 0.977 30 G CA 0.767 45.887 45.100 0.033 0.000 0.634 30 G HN 0.499 nan 8.290 nan 0.000 0.539 31 M N 1.253 120.903 119.600 0.084 0.000 2.300 31 M HA 0.206 4.686 4.480 0.001 0.000 0.313 31 M C -0.001 176.364 176.300 0.108 0.000 0.988 31 M CA 0.396 55.794 55.300 0.162 0.000 1.012 31 M CB 0.364 33.045 32.600 0.135 0.000 1.586 31 M HN 0.459 nan 8.290 nan 0.000 0.562 32 D N 1.624 122.028 120.400 0.008 0.000 2.274 32 D HA 0.328 4.968 4.640 0.001 0.000 0.239 32 D C -0.464 175.753 176.300 -0.139 0.000 1.104 32 D CA -0.226 53.753 54.000 -0.036 0.000 0.840 32 D CB 1.626 42.396 40.800 -0.049 0.000 1.100 32 D HN 0.139 nan 8.370 nan 0.000 0.477 33 L N 2.216 123.377 121.223 -0.102 0.000 2.326 33 L HA 0.379 4.720 4.340 0.001 0.000 0.278 33 L C 0.821 177.500 176.870 -0.319 0.000 1.092 33 L CA -0.517 54.215 54.840 -0.180 0.000 0.810 33 L CB 0.731 42.819 42.059 0.047 0.000 1.153 33 L HN 0.170 nan 8.230 nan 0.000 0.439 34 R N 1.903 121.999 120.500 -0.673 0.000 2.807 34 R HA 0.749 5.089 4.340 0.001 0.000 0.276 34 R C -0.965 174.711 176.300 -1.041 0.000 0.979 34 R CA -0.735 54.784 56.100 -0.969 0.000 0.928 34 R CB 2.139 31.467 30.300 -1.620 0.000 1.191 34 R HN 0.739 nan 8.270 nan 0.000 0.471 35 S N 0.099 115.406 115.700 -0.654 0.000 2.565 35 S HA 0.716 5.186 4.470 0.001 0.000 0.269 35 S C -1.263 173.354 174.600 0.028 0.000 1.153 35 S CA -0.974 57.076 58.200 -0.250 0.000 0.835 35 S CB 2.606 65.802 63.200 -0.006 0.000 1.122 35 S HN 0.667 nan 8.310 nan 0.000 0.462 36 K N 0.076 120.639 120.400 0.273 0.000 2.555 36 K HA 0.878 5.198 4.320 0.001 0.000 0.279 36 K C -1.270 175.583 176.600 0.421 0.000 0.986 36 K CA -1.167 55.285 56.287 0.275 0.000 0.880 36 K CB 1.592 34.210 32.500 0.196 0.000 1.474 36 K HN 1.049 nan 8.250 nan 0.000 0.433 37 A N 1.222 124.278 122.820 0.392 0.000 2.374 37 A HA 0.811 5.131 4.320 0.001 0.000 0.317 37 A C -1.095 176.680 177.584 0.317 0.000 1.094 37 A CA -0.993 51.261 52.037 0.361 0.000 0.765 37 A CB 1.214 20.354 19.000 0.234 0.000 1.268 37 A HN 0.867 nan 8.150 nan 0.000 0.438 38 R N 0.242 120.808 120.500 0.111 0.000 2.771 38 R HA 0.718 5.058 4.340 0.001 0.000 0.274 38 R C -1.332 174.922 176.300 -0.076 0.000 0.987 38 R CA -0.506 55.516 56.100 -0.130 0.000 0.908 38 R CB 1.281 31.131 30.300 -0.750 0.000 1.213 38 R HN 0.447 nan 8.270 nan 0.000 0.468 39 T N 3.212 117.718 114.554 -0.079 0.000 2.856 39 T HA 0.403 4.753 4.350 0.001 0.000 0.292 39 T C 0.040 174.694 174.700 -0.077 0.000 0.980 39 T CA -0.462 61.611 62.100 -0.044 0.000 1.091 39 T CB 0.605 69.458 68.868 -0.024 0.000 0.936 39 T HN 0.284 nan 8.240 nan 0.000 0.503 40 L N 4.043 125.240 121.223 -0.043 0.000 2.341 40 L HA 0.370 4.710 4.340 0.001 0.000 0.267 40 L C -1.718 175.134 176.870 -0.029 0.000 1.009 40 L CA -2.662 52.150 54.840 -0.046 0.000 0.819 40 L CB 2.365 44.408 42.059 -0.026 0.000 1.323 40 L HN 0.350 nan 8.230 nan 0.000 0.425 41 P HA -0.015 nan 4.420 nan 0.000 0.220 41 P C 0.280 177.571 177.300 -0.015 0.000 1.148 41 P CA 0.538 63.624 63.100 -0.023 0.000 0.803 41 P CB 0.365 32.050 31.700 -0.026 0.000 0.782 42 G N -2.291 106.501 108.800 -0.014 0.000 2.550 42 G HA2 0.446 4.407 3.960 0.001 0.000 0.293 42 G HA3 0.446 4.407 3.960 0.001 0.000 0.293 42 G C -3.279 171.615 174.900 -0.009 0.000 1.402 42 G CA -1.107 43.987 45.100 -0.010 0.000 0.784 42 G HN -0.352 nan 8.290 nan 0.000 0.482 43 P HA 0.332 nan 4.420 nan 0.000 0.266 43 P C -0.566 176.723 177.300 -0.018 0.000 1.186 43 P CA -0.062 63.031 63.100 -0.011 0.000 0.767 43 P CB 0.963 32.655 31.700 -0.013 0.000 0.820 44 V N 2.216 122.116 119.914 -0.023 0.000 2.733 44 V HA 0.277 4.397 4.120 0.001 0.000 0.306 44 V C 0.665 176.731 176.094 -0.046 0.000 1.084 44 V CA -0.323 61.958 62.300 -0.032 0.000 0.905 44 V CB 2.044 33.849 31.823 -0.030 0.000 1.010 44 V HN 0.627 nan 8.190 nan 0.000 0.424 45 T N -0.545 113.978 114.554 -0.052 0.000 2.975 45 T HA 0.163 4.513 4.350 0.001 0.000 0.257 45 T C 0.096 174.749 174.700 -0.078 0.000 1.003 45 T CA 0.041 62.100 62.100 -0.068 0.000 0.932 45 T CB 0.248 69.078 68.868 -0.063 0.000 1.087 45 T HN 0.646 nan 8.240 nan 0.000 0.512 46 D N 1.725 122.087 120.400 -0.065 0.000 2.344 46 D HA 0.388 5.028 4.640 0.001 0.000 0.239 46 D C -1.900 174.362 176.300 -0.064 0.000 1.064 46 D CA -2.527 51.434 54.000 -0.064 0.000 0.829 46 D CB 2.079 42.850 40.800 -0.049 0.000 1.129 46 D HN -0.247 nan 8.370 nan 0.000 0.506 47 P HA -0.219 nan 4.420 nan 0.000 0.218 47 P C 1.063 178.336 177.300 -0.046 0.000 1.154 47 P CA 1.425 64.485 63.100 -0.066 0.000 0.872 47 P CB 0.020 31.686 31.700 -0.057 0.000 0.790 48 S N -1.388 114.287 115.700 -0.041 0.000 2.522 48 S HA -0.007 4.463 4.470 0.001 0.000 0.227 48 S C 1.443 176.018 174.600 -0.041 0.000 0.986 48 S CA 0.610 58.785 58.200 -0.041 0.000 0.929 48 S CB -0.698 62.479 63.200 -0.038 0.000 0.769 48 S HN 0.230 nan 8.310 nan 0.000 0.529 49 K N 0.562 120.940 120.400 -0.038 0.000 2.404 49 K HA 0.334 4.654 4.320 0.001 0.000 0.194 49 K C -0.203 176.382 176.600 -0.026 0.000 1.023 49 K CA -0.036 56.231 56.287 -0.033 0.000 1.094 49 K CB 0.011 32.491 32.500 -0.033 0.000 0.841 49 K HN 0.379 nan 8.250 nan 0.000 0.523 50 L N 2.973 124.184 121.223 -0.020 0.000 2.312 50 L HA 0.284 4.624 4.340 0.001 0.000 0.281 50 L C -2.026 174.865 176.870 0.035 0.000 1.070 50 L CA -2.338 52.508 54.840 0.010 0.000 0.805 50 L CB 0.744 42.803 42.059 -0.000 0.000 1.174 50 L HN -0.065 nan 8.230 nan 0.000 0.434 51 P HA 0.100 nan 4.420 nan 0.000 0.269 51 P C -0.848 176.539 177.300 0.145 0.000 1.209 51 P CA -0.276 62.848 63.100 0.040 0.000 0.776 51 P CB 0.685 32.367 31.700 -0.029 0.000 0.876 52 K N 0.718 121.181 120.400 0.105 0.000 2.149 52 K HA 0.336 4.657 4.320 0.001 0.000 0.245 52 K C -0.291 176.484 176.600 0.292 0.000 1.024 52 K CA 0.190 56.599 56.287 0.203 0.000 0.899 52 K CB 0.321 32.867 32.500 0.075 0.000 1.038 52 K HN 0.479 nan 8.250 nan 0.000 0.496 53 W N 0.223 121.568 121.300 0.076 0.000 2.923 53 W HA 0.277 4.938 4.660 0.001 0.000 0.373 53 W C -1.619 174.871 176.519 -0.049 0.000 1.205 53 W CA -0.636 56.675 57.345 -0.056 0.000 1.180 53 W CB 0.752 30.047 29.460 -0.275 0.000 1.477 53 W HN 0.793 nan 8.180 nan 0.000 0.581 54 N N 0.714 119.269 118.700 -0.241 0.000 2.774 54 N HA 0.606 5.346 4.740 0.001 0.000 0.264 54 N C -1.617 173.529 175.510 -0.607 0.000 1.415 54 N CA -0.413 52.414 53.050 -0.373 0.000 0.815 54 N CB 2.975 41.313 38.487 -0.248 0.000 1.514 54 N HN 0.469 nan 8.380 nan 0.000 0.523 55 Y N -2.726 117.231 120.300 -0.572 0.000 2.705 55 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 55 Y C -1.408 174.314 175.900 -0.297 0.000 1.221 55 Y CA -1.184 56.599 58.100 -0.529 0.000 1.059 55 Y CB 0.529 38.546 38.460 -0.739 0.000 1.298 55 Y HN 0.406 nan 8.280 nan 0.000 0.459 56 D N 0.883 121.306 120.400 0.037 0.000 2.435 56 D HA 0.208 4.848 4.640 0.001 0.000 0.230 56 D C 1.205 177.588 176.300 0.138 0.000 1.215 56 D CA 0.659 54.668 54.000 0.014 0.000 0.947 56 D CB 0.846 41.673 40.800 0.046 0.000 1.048 56 D HN 0.920 nan 8.370 nan 0.000 0.512 57 G N 2.189 110.929 108.800 -0.100 0.000 2.470 57 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 57 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 57 G C 1.452 176.398 174.900 0.076 0.000 1.121 57 G CA 0.952 46.066 45.100 0.024 0.000 0.766 57 G HN 0.538 nan 8.290 nan 0.000 0.553 58 S N -0.351 115.366 115.700 0.029 0.000 2.515 58 S HA 0.082 4.553 4.470 0.001 0.000 0.231 58 S C 2.006 176.637 174.600 0.052 0.000 0.987 58 S CA 1.260 59.476 58.200 0.027 0.000 0.936 58 S CB 0.008 63.210 63.200 0.002 0.000 0.766 58 S HN 0.107 nan 8.310 nan 0.000 0.528 59 S N 1.151 116.903 115.700 0.086 0.000 2.556 59 S HA 0.143 4.613 4.470 0.001 0.000 0.216 59 S C 1.225 175.886 174.600 0.102 0.000 0.970 59 S CA 0.554 58.804 58.200 0.084 0.000 0.912 59 S CB 0.379 63.630 63.200 0.084 0.000 0.790 59 S HN 0.894 nan 8.310 nan 0.000 0.504 60 T N -2.265 112.375 114.554 0.144 0.000 3.231 60 T HA 0.449 4.799 4.350 0.001 0.000 0.292 60 T C 1.082 175.849 174.700 0.112 0.000 1.001 60 T CA 0.354 62.541 62.100 0.144 0.000 0.920 60 T CB 0.386 69.407 68.868 0.255 0.000 1.140 60 T HN 0.324 nan 8.240 nan 0.000 0.525 61 G N 1.666 110.515 108.800 0.082 0.000 2.221 61 G HA2 -0.268 3.692 3.960 0.001 0.000 0.265 61 G HA3 -0.268 3.692 3.960 0.001 0.000 0.265 61 G C 0.291 175.224 174.900 0.055 0.000 1.041 61 G CA 0.570 45.703 45.100 0.055 0.000 0.807 61 G HN 0.609 nan 8.290 nan 0.000 0.502 62 Q N -1.505 118.336 119.800 0.068 0.000 2.113 62 Q HA 0.592 4.933 4.340 0.001 0.000 0.225 62 Q C 0.644 176.640 176.000 -0.007 0.000 0.786 62 Q CA 0.620 56.451 55.803 0.047 0.000 0.989 62 Q CB 1.382 30.187 28.738 0.112 0.000 1.174 62 Q HN 1.169 nan 8.270 nan 0.000 0.470 63 A N 1.385 124.197 122.820 -0.012 0.000 2.612 63 A HA 0.684 5.004 4.320 0.001 0.000 0.293 63 A C -2.887 174.681 177.584 -0.027 0.000 1.075 63 A CA -1.241 50.770 52.037 -0.043 0.000 0.680 63 A CB 1.171 20.117 19.000 -0.090 0.000 1.279 63 A HN -0.152 nan 8.150 nan 0.000 0.411 64 P HA 0.294 nan 4.420 nan 0.000 0.276 64 P C 1.027 178.312 177.300 -0.025 0.000 1.252 64 P CA 0.346 63.433 63.100 -0.022 0.000 0.802 64 P CB 0.913 32.600 31.700 -0.022 0.000 1.035 65 G N 1.404 110.194 108.800 -0.017 0.000 2.450 65 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 65 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 65 G C 0.938 175.824 174.900 -0.023 0.000 1.130 65 G CA 0.701 45.790 45.100 -0.017 0.000 0.760 65 G HN 0.512 nan 8.290 nan 0.000 0.557 66 E N -0.141 120.046 120.200 -0.022 0.000 2.285 66 E HA 0.095 4.445 4.350 0.001 0.000 0.194 66 E C 0.404 176.985 176.600 -0.031 0.000 0.997 66 E CA 0.780 57.166 56.400 -0.023 0.000 0.845 66 E CB 0.243 29.932 29.700 -0.019 0.000 0.782 66 E HN 0.348 nan 8.360 nan 0.000 0.491 67 D N -0.576 119.801 120.400 -0.038 0.000 2.513 67 D HA 0.121 4.762 4.640 0.001 0.000 0.295 67 D C 0.131 176.390 176.300 -0.069 0.000 1.202 67 D CA -0.096 53.874 54.000 -0.049 0.000 0.849 67 D CB 0.192 40.966 40.800 -0.044 0.000 1.116 67 D HN -0.032 nan 8.370 nan 0.000 0.502 68 S N 0.654 116.307 115.700 -0.077 0.000 2.503 68 S HA 0.134 4.604 4.470 0.001 0.000 0.215 68 S C 0.617 175.119 174.600 -0.163 0.000 1.003 68 S CA -0.222 57.921 58.200 -0.096 0.000 0.910 68 S CB -0.001 63.157 63.200 -0.069 0.000 0.790 68 S HN 0.280 nan 8.310 nan 0.000 0.514 69 E N 1.391 121.489 120.200 -0.170 0.000 2.316 69 E HA 0.464 4.814 4.350 0.001 0.000 0.275 69 E C -1.199 175.208 176.600 -0.322 0.000 1.029 69 E CA -0.389 55.863 56.400 -0.247 0.000 0.871 69 E CB 1.572 31.169 29.700 -0.173 0.000 1.022 69 E HN 0.116 nan 8.360 nan 0.000 0.418 70 V N 4.422 124.002 119.914 -0.557 0.000 2.735 70 V HA 0.339 4.459 4.120 0.001 0.000 0.310 70 V C -0.273 175.481 176.094 -0.568 0.000 1.061 70 V CA -0.925 61.011 62.300 -0.607 0.000 0.913 70 V CB 1.824 33.116 31.823 -0.885 0.000 1.005 70 V HN 0.548 nan 8.190 nan 0.000 0.428 71 I N 4.498 124.911 120.570 -0.262 0.000 2.437 71 I HA 0.478 4.649 4.170 0.001 0.000 0.298 71 I C -0.334 175.826 176.117 0.072 0.000 0.984 71 I CA -0.516 60.758 61.300 -0.043 0.000 1.214 71 I CB 1.599 39.679 38.000 0.134 0.000 1.365 71 I HN 0.390 nan 8.210 nan 0.000 0.469 72 L N 6.088 127.429 121.223 0.197 0.000 2.287 72 L HA 0.358 4.698 4.340 0.001 0.000 0.287 72 L C -1.053 176.159 176.870 0.570 0.000 1.022 72 L CA -0.697 54.333 54.840 0.317 0.000 0.814 72 L CB 0.946 43.188 42.059 0.306 0.000 1.217 72 L HN 0.317 nan 8.230 nan 0.000 0.420 73 Y N 3.635 124.095 120.300 0.266 0.000 2.353 73 Y HA 0.366 4.917 4.550 0.001 0.000 0.340 73 Y C -2.080 173.922 175.900 0.170 0.000 0.972 73 Y CA -3.774 54.449 58.100 0.205 0.000 1.157 73 Y CB 0.741 39.324 38.460 0.204 0.000 1.157 73 Y HN 0.364 nan 8.280 nan 0.000 0.495 74 P HA 0.034 nan 4.420 nan 0.000 0.264 74 P C 0.176 177.537 177.300 0.101 0.000 1.193 74 P CA 0.338 63.485 63.100 0.079 0.000 0.763 74 P CB 0.929 32.618 31.700 -0.020 0.000 0.810 75 Q N 1.371 121.223 119.800 0.086 0.000 2.404 75 Q HA 0.358 4.698 4.340 0.001 0.000 0.262 75 Q C 0.276 176.296 176.000 0.033 0.000 0.846 75 Q CA 0.449 56.307 55.803 0.092 0.000 0.978 75 Q CB 0.888 29.713 28.738 0.145 0.000 1.156 75 Q HN 0.507 nan 8.270 nan 0.000 0.548 76 A N 0.779 123.602 122.820 0.005 0.000 2.515 76 A HA 0.742 5.063 4.320 0.001 0.000 0.298 76 A C -1.157 176.272 177.584 -0.259 0.000 1.059 76 A CA -0.541 51.417 52.037 -0.133 0.000 0.698 76 A CB 1.317 20.288 19.000 -0.048 0.000 1.289 76 A HN 0.120 nan 8.150 nan 0.000 0.404 77 I N 1.289 121.568 120.570 -0.485 0.000 2.441 77 I HA 0.579 4.749 4.170 0.001 0.000 0.295 77 I C -1.263 174.397 176.117 -0.763 0.000 0.994 77 I CA -0.329 60.720 61.300 -0.417 0.000 1.144 77 I CB 1.613 39.466 38.000 -0.245 0.000 1.314 77 I HN 0.604 nan 8.210 nan 0.000 0.445 78 F N 3.491 123.423 119.950 -0.030 0.000 2.603 78 F HA 0.469 4.996 4.527 0.001 0.000 0.317 78 F C -0.015 175.770 175.800 -0.026 0.000 1.066 78 F CA -1.039 56.942 58.000 -0.032 0.000 0.941 78 F CB 1.437 40.429 39.000 -0.013 0.000 1.291 78 F HN 0.194 nan 8.300 nan 0.000 0.472 79 K N 0.743 121.217 120.400 0.124 0.000 2.326 79 K HA 0.101 4.422 4.320 0.001 0.000 0.275 79 K C -0.724 175.994 176.600 0.198 0.000 1.018 79 K CA -0.408 55.922 56.287 0.073 0.000 0.962 79 K CB 0.396 32.794 32.500 -0.169 0.000 0.953 79 K HN 0.418 nan 8.250 nan 0.000 0.475 80 D N 4.049 124.580 120.400 0.220 0.000 2.365 80 D HA 0.063 4.704 4.640 0.001 0.000 0.237 80 D C -1.628 174.748 176.300 0.128 0.000 1.190 80 D CA -2.287 51.833 54.000 0.201 0.000 0.867 80 D CB 1.122 42.051 40.800 0.215 0.000 1.050 80 D HN 0.243 nan 8.370 nan 0.000 0.491 81 P HA -0.037 nan 4.420 nan 0.000 0.233 81 P C 1.053 178.004 177.300 -0.582 0.000 1.167 81 P CA 0.511 63.307 63.100 -0.507 0.000 0.770 81 P CB 0.077 31.396 31.700 -0.636 0.000 0.837 82 F N 0.484 120.426 119.950 -0.012 0.000 2.188 82 F HA 0.181 4.708 4.527 0.001 0.000 0.289 82 F C 2.731 178.527 175.800 -0.006 0.000 1.082 82 F CA 0.606 58.597 58.000 -0.016 0.000 1.282 82 F CB -0.669 38.344 39.000 0.022 0.000 1.060 82 F HN -0.296 nan 8.300 nan 0.000 0.493 83 R N 0.056 120.687 120.500 0.219 0.000 2.200 83 R HA 0.135 4.476 4.340 0.001 0.000 0.208 83 R C 0.581 176.933 176.300 0.087 0.000 1.033 83 R CA 0.160 56.345 56.100 0.141 0.000 1.000 83 R CB -0.063 30.329 30.300 0.152 0.000 0.906 83 R HN 0.183 nan 8.270 nan 0.000 0.462 84 R N -1.760 118.785 120.500 0.074 0.000 3.819 84 R HA -0.273 4.067 4.340 0.001 0.000 0.488 84 R C 0.879 177.255 176.300 0.127 0.000 0.241 84 R CA 0.814 56.964 56.100 0.083 0.000 1.530 84 R CB -1.543 28.737 30.300 -0.033 0.000 1.019 84 R HN 0.475 nan 8.270 nan 0.000 0.557 85 G N -0.161 108.712 108.800 0.122 0.000 2.611 85 G HA2 -0.383 3.577 3.960 0.001 0.000 0.301 85 G HA3 -0.383 3.577 3.960 0.001 0.000 0.301 85 G C 0.105 175.059 174.900 0.090 0.000 1.233 85 G CA 0.729 45.884 45.100 0.091 0.000 0.993 85 G HN 0.646 nan 8.290 nan 0.000 0.553 86 N N 2.372 121.108 118.700 0.061 0.000 2.238 86 N HA 0.109 4.849 4.740 0.001 0.000 0.222 86 N C 0.183 175.723 175.510 0.051 0.000 1.133 86 N CA -0.060 53.016 53.050 0.042 0.000 0.854 86 N CB -0.054 38.447 38.487 0.022 0.000 1.041 86 N HN 0.472 nan 8.380 nan 0.000 0.510 87 N N 1.472 120.219 118.700 0.079 0.000 2.467 87 N HA 0.297 5.037 4.740 0.001 0.000 0.262 87 N C 0.389 175.962 175.510 0.104 0.000 1.234 87 N CA 0.045 53.150 53.050 0.092 0.000 0.952 87 N CB 1.535 40.089 38.487 0.110 0.000 1.158 87 N HN 0.194 nan 8.380 nan 0.000 0.463 88 I N -2.628 118.006 120.570 0.106 0.000 2.865 88 I HA 0.518 4.689 4.170 0.001 0.000 0.302 88 I C -1.075 175.118 176.117 0.127 0.000 1.140 88 I CA -1.090 60.270 61.300 0.099 0.000 1.021 88 I CB 1.669 39.693 38.000 0.040 0.000 1.233 88 I HN 0.128 nan 8.210 nan 0.000 0.427 89 L N 4.195 125.505 121.223 0.146 0.000 2.334 89 L HA 0.750 5.090 4.340 0.001 0.000 0.275 89 L C -0.750 176.179 176.870 0.098 0.000 1.036 89 L CA -1.189 53.730 54.840 0.132 0.000 0.807 89 L CB 1.909 44.065 42.059 0.161 0.000 1.231 89 L HN 0.404 nan 8.230 nan 0.000 0.438 90 V N 2.844 122.766 119.914 0.013 0.000 2.419 90 V HA 0.275 4.396 4.120 0.001 0.000 0.287 90 V C -0.121 175.969 176.094 -0.006 0.000 1.017 90 V CA -0.391 61.858 62.300 -0.086 0.000 0.844 90 V CB 1.528 33.092 31.823 -0.433 0.000 1.011 90 V HN 0.692 nan 8.190 nan 0.000 0.429 91 M N 5.179 124.847 119.600 0.113 0.000 2.188 91 M HA 0.470 4.950 4.480 0.001 0.000 0.354 91 M C -0.392 175.991 176.300 0.139 0.000 1.342 91 M CA 0.542 55.936 55.300 0.156 0.000 1.117 91 M CB 0.199 32.967 32.600 0.281 0.000 1.670 91 M HN 0.754 nan 8.290 nan 0.000 0.466 92 C N 2.712 122.113 119.300 0.168 0.000 2.822 92 C HA 0.813 5.273 4.460 0.001 0.000 0.341 92 C C -0.513 174.580 174.990 0.172 0.000 1.301 92 C CA -0.673 58.468 59.018 0.204 0.000 1.706 92 C CB 2.227 30.138 27.740 0.286 0.000 2.178 92 C HN 0.815 nan 8.230 nan 0.000 0.481 93 D N -0.686 119.814 120.400 0.167 0.000 2.819 93 D HA 0.578 5.219 4.640 0.001 0.000 0.232 93 D C -1.455 174.796 176.300 -0.082 0.000 1.160 93 D CA -0.077 53.942 54.000 0.033 0.000 0.858 93 D CB 1.610 42.522 40.800 0.186 0.000 1.610 93 D HN 0.653 nan 8.370 nan 0.000 0.481 94 C N 2.892 121.964 119.300 -0.379 0.000 2.417 94 C HA 0.714 5.174 4.460 0.001 0.000 0.324 94 C C -0.907 173.584 174.990 -0.831 0.000 1.240 94 C CA -0.625 58.161 59.018 -0.388 0.000 1.632 94 C CB -0.356 27.294 27.740 -0.150 0.000 2.241 94 C HN 0.484 nan 8.230 nan 0.000 0.499 95 Y N 0.114 120.212 120.300 -0.338 0.000 2.553 95 Y HA 0.526 5.077 4.550 0.001 0.000 0.347 95 Y C 0.854 176.612 175.900 -0.238 0.000 1.019 95 Y CA -0.710 57.180 58.100 -0.350 0.000 1.032 95 Y CB 1.341 39.476 38.460 -0.542 0.000 1.284 95 Y HN 0.715 nan 8.280 nan 0.000 0.466 96 T N -1.383 113.152 114.554 -0.032 0.000 2.802 96 T HA 0.125 4.475 4.350 0.001 0.000 0.305 96 T C -2.044 172.651 174.700 -0.010 0.000 1.053 96 T CA -1.331 60.739 62.100 -0.049 0.000 1.058 96 T CB 0.932 69.769 68.868 -0.051 0.000 0.988 96 T HN 0.387 nan 8.240 nan 0.000 0.539 97 P HA 0.081 nan 4.420 nan 0.000 0.222 97 P C 1.315 178.618 177.300 0.005 0.000 1.147 97 P CA 0.920 64.014 63.100 -0.009 0.000 0.790 97 P CB -0.297 31.385 31.700 -0.030 0.000 0.780 98 A N -0.666 122.151 122.820 -0.005 0.000 2.239 98 A HA 0.324 4.644 4.320 0.001 0.000 0.209 98 A C 1.792 179.380 177.584 0.007 0.000 1.171 98 A CA 1.084 53.119 52.037 -0.002 0.000 0.768 98 A CB -1.414 17.579 19.000 -0.011 0.000 0.790 98 A HN 0.274 nan 8.150 nan 0.000 0.478 99 G N -1.076 107.737 108.800 0.021 0.000 2.175 99 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 99 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 99 G C -0.178 174.733 174.900 0.018 0.000 0.982 99 G CA 0.155 45.262 45.100 0.012 0.000 0.641 99 G HN 0.504 nan 8.290 nan 0.000 0.527 100 E N 1.847 122.055 120.200 0.014 0.000 2.338 100 E HA 0.320 4.670 4.350 0.001 0.000 0.272 100 E C -2.232 174.338 176.600 -0.050 0.000 1.029 100 E CA -1.686 54.690 56.400 -0.041 0.000 0.872 100 E CB 1.221 30.881 29.700 -0.067 0.000 1.015 100 E HN 0.298 nan 8.360 nan 0.000 0.417 101 P HA 0.090 nan 4.420 nan 0.000 0.271 101 P C 0.251 177.339 177.300 -0.353 0.000 1.216 101 P CA -0.157 62.606 63.100 -0.561 0.000 0.771 101 P CB 0.384 31.635 31.700 -0.749 0.000 0.864 102 I N 1.279 121.640 120.570 -0.347 0.000 2.882 102 I HA 0.246 4.417 4.170 0.001 0.000 0.286 102 I C -1.485 174.538 176.117 -0.158 0.000 1.139 102 I CA -2.358 58.820 61.300 -0.203 0.000 1.379 102 I CB -0.332 37.567 38.000 -0.168 0.000 1.410 102 I HN 0.106 nan 8.210 nan 0.000 0.594 103 P HA -0.149 nan 4.420 nan 0.000 0.218 103 P C 1.044 178.316 177.300 -0.046 0.000 1.146 103 P CA 1.569 64.634 63.100 -0.059 0.000 0.813 103 P CB -0.229 31.450 31.700 -0.035 0.000 0.778 104 T N -5.408 109.115 114.554 -0.052 0.000 3.107 104 T HA 0.046 4.396 4.350 0.001 0.000 0.249 104 T C 0.539 175.208 174.700 -0.052 0.000 1.096 104 T CA -0.401 61.682 62.100 -0.029 0.000 1.012 104 T CB -1.014 67.849 68.868 -0.010 0.000 0.977 104 T HN 0.113 nan 8.240 nan 0.000 0.527 105 N N 1.449 120.084 118.700 -0.108 0.000 2.439 105 N HA 0.137 4.878 4.740 0.001 0.000 0.243 105 N C 0.884 176.341 175.510 -0.089 0.000 1.088 105 N CA -0.590 52.364 53.050 -0.159 0.000 0.940 105 N CB 0.301 38.588 38.487 -0.334 0.000 1.180 105 N HN -0.045 nan 8.380 nan 0.000 0.505 106 K N 2.491 122.867 120.400 -0.040 0.000 2.353 106 K HA 0.020 4.340 4.320 0.001 0.000 0.195 106 K C 1.485 178.023 176.600 -0.104 0.000 1.031 106 K CA -0.000 56.301 56.287 0.025 0.000 1.079 106 K CB 0.234 32.835 32.500 0.168 0.000 0.857 106 K HN 0.552 nan 8.250 nan 0.000 0.535 107 R N 0.113 120.370 120.500 -0.405 0.000 2.092 107 R HA -0.118 4.222 4.340 0.001 0.000 0.231 107 R C 1.892 178.073 176.300 -0.200 0.000 1.119 107 R CA 1.062 56.731 56.100 -0.717 0.000 0.970 107 R CB -0.172 29.598 30.300 -0.882 0.000 0.864 107 R HN 0.143 nan 8.270 nan 0.000 0.440 108 Y N 0.967 121.156 120.300 -0.186 0.000 2.053 108 Y HA -0.300 4.250 4.550 0.001 0.000 0.277 108 Y C 2.465 178.356 175.900 -0.015 0.000 1.159 108 Y CA 2.421 60.485 58.100 -0.059 0.000 1.125 108 Y CB -0.260 38.161 38.460 -0.065 0.000 0.969 108 Y HN 0.066 nan 8.280 nan 0.000 0.492 109 S N 0.409 116.136 115.700 0.044 0.000 2.359 109 S HA -0.288 4.183 4.470 0.001 0.000 0.224 109 S C 2.220 176.786 174.600 -0.058 0.000 1.035 109 S CA 1.199 59.385 58.200 -0.024 0.000 1.018 109 S CB -0.974 62.250 63.200 0.039 0.000 0.876 109 S HN 0.650 nan 8.310 nan 0.000 0.448 110 A N 1.623 124.446 122.820 0.005 0.000 1.940 110 A HA 0.060 4.381 4.320 0.001 0.000 0.219 110 A C 2.369 180.054 177.584 0.169 0.000 1.176 110 A CA 1.798 53.893 52.037 0.096 0.000 0.631 110 A CB -1.105 18.055 19.000 0.266 0.000 0.814 110 A HN 0.535 nan 8.150 nan 0.000 0.446 111 A N -0.449 122.421 122.820 0.084 0.000 1.902 111 A HA -0.140 4.181 4.320 0.001 0.000 0.217 111 A C 2.135 179.735 177.584 0.025 0.000 1.181 111 A CA 1.698 53.797 52.037 0.103 0.000 0.623 111 A CB -0.429 18.576 19.000 0.009 0.000 0.818 111 A HN 0.448 nan 8.150 nan 0.000 0.443 112 K N -0.348 119.974 120.400 -0.131 0.000 2.015 112 K HA -0.191 4.129 4.320 0.001 0.000 0.216 112 K C 1.896 178.455 176.600 -0.069 0.000 1.052 112 K CA 1.969 58.175 56.287 -0.136 0.000 0.937 112 K CB -0.595 31.782 32.500 -0.205 0.000 0.719 112 K HN 0.582 nan 8.250 nan 0.000 0.446 113 I N 0.084 120.582 120.570 -0.119 0.000 2.194 113 I HA -0.283 3.888 4.170 0.001 0.000 0.246 113 I C 2.039 178.049 176.117 -0.179 0.000 1.093 113 I CA 1.431 62.613 61.300 -0.197 0.000 1.355 113 I CB -0.318 37.471 38.000 -0.351 0.000 1.046 113 I HN 0.048 nan 8.210 nan 0.000 0.413 114 F N 0.167 120.160 119.950 0.072 0.000 2.661 114 F HA -0.049 4.479 4.527 0.000 0.000 0.298 114 F C 2.548 178.396 175.800 0.080 0.000 1.137 114 F CA 0.619 58.682 58.000 0.105 0.000 1.454 114 F CB -0.486 38.594 39.000 0.133 0.000 1.103 114 F HN -0.069 nan 8.300 nan 0.000 0.577 115 S N -0.921 114.886 115.700 0.179 0.000 2.387 115 S HA -0.081 4.390 4.470 0.001 0.000 0.221 115 S C 1.022 175.671 174.600 0.081 0.000 1.041 115 S CA 0.440 58.708 58.200 0.114 0.000 0.959 115 S CB -0.429 62.809 63.200 0.064 0.000 0.843 115 S HN 0.302 nan 8.310 nan 0.000 0.488 116 S N 3.249 118.980 115.700 0.052 0.000 3.116 116 S HA -0.029 4.441 4.470 0.001 0.000 0.367 116 S C -1.840 172.796 174.600 0.059 0.000 1.202 116 S CA -0.756 57.468 58.200 0.040 0.000 1.018 116 S CB 0.446 63.657 63.200 0.018 0.000 0.726 116 S HN 0.057 nan 8.310 nan 0.000 0.506 117 P HA -0.106 nan 4.420 nan 0.000 0.220 117 P C 1.479 178.814 177.300 0.058 0.000 1.148 117 P CA 1.042 64.176 63.100 0.055 0.000 0.803 117 P CB 0.010 31.735 31.700 0.042 0.000 0.782 118 E N -0.169 120.063 120.200 0.054 0.000 2.285 118 E HA -0.056 4.295 4.350 0.001 0.000 0.194 118 E C 1.704 178.348 176.600 0.073 0.000 0.997 118 E CA 0.982 57.414 56.400 0.055 0.000 0.845 118 E CB -1.229 28.498 29.700 0.046 0.000 0.782 118 E HN 0.103 nan 8.360 nan 0.000 0.491 119 V N 1.962 121.929 119.914 0.089 0.000 2.346 119 V HA -0.083 4.037 4.120 0.001 0.000 0.244 119 V C 2.710 178.901 176.094 0.162 0.000 1.037 119 V CA 1.650 64.027 62.300 0.130 0.000 1.029 119 V CB -0.814 31.078 31.823 0.114 0.000 0.663 119 V HN 0.400 nan 8.190 nan 0.000 0.454 120 A N 0.225 123.136 122.820 0.151 0.000 1.940 120 A HA -0.165 4.155 4.320 0.001 0.000 0.219 120 A C 2.401 180.049 177.584 0.107 0.000 1.176 120 A CA 2.200 54.326 52.037 0.150 0.000 0.631 120 A CB -0.765 18.311 19.000 0.126 0.000 0.814 120 A HN 0.572 nan 8.150 nan 0.000 0.446 121 A N -0.561 122.306 122.820 0.079 0.000 1.902 121 A HA -0.159 4.161 4.320 0.001 0.000 0.217 121 A C 1.931 179.535 177.584 0.034 0.000 1.181 121 A CA 1.633 53.700 52.037 0.051 0.000 0.623 121 A CB -0.424 18.601 19.000 0.040 0.000 0.818 121 A HN 0.461 nan 8.150 nan 0.000 0.443 122 E N -0.544 119.682 120.200 0.043 0.000 2.268 122 E HA -0.110 4.240 4.350 0.001 0.000 0.195 122 E C 0.064 176.651 176.600 -0.022 0.000 0.995 122 E CA 0.553 56.960 56.400 0.011 0.000 0.836 122 E CB -0.232 29.494 29.700 0.043 0.000 0.763 122 E HN 0.685 nan 8.360 nan 0.000 0.491 123 E N 0.825 121.053 120.200 0.047 0.000 2.369 123 E HA -0.158 4.192 4.350 0.001 0.000 0.165 123 E C -2.409 174.198 176.600 0.012 0.000 1.622 123 E CA -0.263 56.176 56.400 0.066 0.000 0.660 123 E CB -0.313 29.405 29.700 0.029 0.000 1.085 123 E HN 0.072 nan 8.360 nan 0.000 0.346 124 P HA 0.143 nan 4.420 nan 0.000 0.280 124 P C -0.648 176.733 177.300 0.136 0.000 1.244 124 P CA 0.019 63.126 63.100 0.012 0.000 0.784 124 P CB 0.382 32.233 31.700 0.251 0.000 0.913 125 W N 2.768 123.831 121.300 -0.395 0.000 2.573 125 W HA 0.416 5.076 4.660 0.001 0.000 0.326 125 W C -0.639 175.607 176.519 -0.454 0.000 1.049 125 W CA -0.107 57.063 57.345 -0.291 0.000 1.220 125 W CB 0.654 29.987 29.460 -0.213 0.000 1.373 125 W HN 0.328 nan 8.180 nan 0.000 0.507 126 Y N 0.845 121.260 120.300 0.192 0.000 2.446 126 Y HA 0.650 5.200 4.550 0.001 0.000 0.345 126 Y C 0.727 176.618 175.900 -0.014 0.000 0.984 126 Y CA -1.309 56.858 58.100 0.112 0.000 1.058 126 Y CB 2.275 40.794 38.460 0.097 0.000 1.220 126 Y HN 0.495 nan 8.280 nan 0.000 0.455 127 G N 3.130 112.001 108.800 0.119 0.000 2.814 127 G HA2 0.512 4.473 3.960 0.001 0.000 0.300 127 G HA3 0.512 4.473 3.960 0.001 0.000 0.300 127 G C -1.515 173.397 174.900 0.020 0.000 1.406 127 G CA -0.496 44.605 45.100 0.001 0.000 1.041 127 G HN 0.619 nan 8.290 nan 0.000 0.532 128 I N -0.062 120.501 120.570 -0.011 0.000 2.359 128 I HA 0.581 4.751 4.170 0.001 0.000 0.294 128 I C -0.323 175.721 176.117 -0.122 0.000 0.987 128 I CA -0.770 60.493 61.300 -0.062 0.000 1.225 128 I CB 1.528 39.456 38.000 -0.119 0.000 1.366 128 I HN 0.360 nan 8.210 nan 0.000 0.466 129 E N 5.707 125.830 120.200 -0.128 0.000 2.035 129 E HA 0.210 4.561 4.350 0.001 0.000 0.271 129 E C -0.992 175.411 176.600 -0.328 0.000 0.953 129 E CA -0.545 55.736 56.400 -0.198 0.000 0.777 129 E CB 1.007 30.629 29.700 -0.131 0.000 1.104 129 E HN 0.530 nan 8.360 nan 0.000 0.408 130 Q N 3.284 122.773 119.800 -0.520 0.000 2.349 130 Q HA 0.106 4.446 4.340 0.001 0.000 0.254 130 Q C -0.909 174.894 176.000 -0.329 0.000 0.980 130 Q CA 0.104 55.577 55.803 -0.550 0.000 0.924 130 Q CB 0.571 28.715 28.738 -0.990 0.000 1.209 130 Q HN 0.353 nan 8.270 nan 0.000 0.445 131 E N 3.228 123.329 120.200 -0.164 0.000 2.242 131 E HA 0.491 4.841 4.350 0.001 0.000 0.275 131 E C -1.127 175.509 176.600 0.060 0.000 1.002 131 E CA -0.709 55.624 56.400 -0.111 0.000 0.841 131 E CB 1.095 30.692 29.700 -0.171 0.000 1.109 131 E HN 0.651 nan 8.360 nan 0.000 0.394 132 Y N -2.230 118.033 120.300 -0.062 0.000 2.713 132 Y HA 0.534 5.085 4.550 0.000 0.000 0.335 132 Y C -1.160 174.662 175.900 -0.130 0.000 1.222 132 Y CA -1.156 56.857 58.100 -0.146 0.000 1.061 132 Y CB 1.158 39.457 38.460 -0.268 0.000 1.314 132 Y HN 0.211 nan 8.280 nan 0.000 0.453 133 T N 2.918 117.409 114.554 -0.104 0.000 2.861 133 T HA 0.569 4.919 4.350 0.001 0.000 0.287 133 T C -0.816 173.824 174.700 -0.101 0.000 1.003 133 T CA -0.683 61.322 62.100 -0.158 0.000 0.977 133 T CB 1.332 70.055 68.868 -0.241 0.000 0.996 133 T HN 0.644 nan 8.240 nan 0.000 0.448 134 L N 3.603 124.787 121.223 -0.064 0.000 2.292 134 L HA 0.580 4.920 4.340 0.001 0.000 0.284 134 L C -0.480 176.279 176.870 -0.184 0.000 1.065 134 L CA -0.709 54.095 54.840 -0.059 0.000 0.806 134 L CB 0.632 42.723 42.059 0.053 0.000 1.175 134 L HN 0.376 nan 8.230 nan 0.000 0.431 135 L N 2.895 124.012 121.223 -0.176 0.000 2.341 135 L HA 0.456 4.796 4.340 0.001 0.000 0.267 135 L C -0.363 176.426 176.870 -0.136 0.000 1.009 135 L CA -0.855 53.861 54.840 -0.207 0.000 0.819 135 L CB 2.011 43.950 42.059 -0.199 0.000 1.323 135 L HN 0.553 nan 8.230 nan 0.000 0.425 136 Q N 1.813 121.541 119.800 -0.119 0.000 2.313 136 Q HA 0.156 4.497 4.340 0.001 0.000 0.266 136 Q C -0.392 175.574 176.000 -0.056 0.000 0.989 136 Q CA -0.095 55.668 55.803 -0.067 0.000 0.890 136 Q CB 1.311 30.030 28.738 -0.033 0.000 1.200 136 Q HN 0.288 nan 8.270 nan 0.000 0.396 137 K N 2.324 122.693 120.400 -0.052 0.000 2.485 137 K HA -0.159 4.162 4.320 0.001 0.000 0.277 137 K C -0.333 176.244 176.600 -0.038 0.000 0.990 137 K CA 0.441 56.699 56.287 -0.048 0.000 0.994 137 K CB 0.390 32.862 32.500 -0.046 0.000 0.906 137 K HN 0.672 nan 8.250 nan 0.000 0.488 138 D N 0.125 120.503 120.400 -0.036 0.000 3.000 138 D HA -0.236 4.405 4.640 0.001 0.000 0.201 138 D C 1.126 177.409 176.300 -0.029 0.000 1.381 138 D CA 2.516 56.497 54.000 -0.032 0.000 2.051 138 D CB -1.186 39.594 40.800 -0.033 0.000 1.331 138 D HN 0.793 nan 8.370 nan 0.000 0.502 139 T N -1.639 112.901 114.554 -0.023 0.000 3.043 139 T HA 0.012 4.362 4.350 0.001 0.000 0.263 139 T C 0.846 175.559 174.700 0.023 0.000 1.094 139 T CA 1.256 63.346 62.100 -0.016 0.000 1.127 139 T CB -0.048 68.811 68.868 -0.014 0.000 0.905 139 T HN 0.186 nan 8.240 nan 0.000 0.490 140 N N 0.762 119.467 118.700 0.007 0.000 2.721 140 N HA -0.132 4.609 4.740 0.001 0.000 0.249 140 N C -0.852 174.685 175.510 0.044 0.000 1.072 140 N CA 0.740 53.787 53.050 -0.005 0.000 0.710 140 N CB -1.678 36.802 38.487 -0.011 0.000 0.993 140 N HN 0.780 nan 8.380 nan 0.000 0.547 141 W N 0.404 121.561 121.300 -0.238 0.000 2.551 141 W HA 0.375 5.036 4.660 0.001 0.000 0.330 141 W C -2.328 173.925 176.519 -0.443 0.000 1.063 141 W CA -1.956 55.192 57.345 -0.329 0.000 1.222 141 W CB 1.509 30.826 29.460 -0.239 0.000 1.349 141 W HN -0.091 nan 8.180 nan 0.000 0.536 142 P HA -0.076 nan 4.420 nan 0.000 0.266 142 P C 0.128 177.001 177.300 -0.712 0.000 1.195 142 P CA 0.334 62.725 63.100 -1.182 0.000 0.768 142 P CB 0.474 30.802 31.700 -2.287 0.000 0.838 143 L N 2.909 123.900 121.223 -0.387 0.000 2.615 143 L HA -0.059 4.281 4.340 0.001 0.000 0.284 143 L C 1.622 178.337 176.870 -0.258 0.000 1.237 143 L CA 1.635 56.358 54.840 -0.194 0.000 0.905 143 L CB -0.708 41.329 42.059 -0.036 0.000 1.149 143 L HN 0.860 nan 8.230 nan 0.000 0.499 144 G N 2.853 111.422 108.800 -0.385 0.000 2.205 144 G HA2 -0.279 3.682 3.960 0.001 0.000 0.261 144 G HA3 -0.279 3.682 3.960 0.001 0.000 0.261 144 G C -0.323 174.232 174.900 -0.575 0.000 0.980 144 G CA -0.025 44.494 45.100 -0.968 0.000 0.632 144 G HN 0.581 nan 8.290 nan 0.000 0.533 145 W N 2.413 123.389 121.300 -0.540 0.000 2.272 145 W HA 0.569 5.229 4.660 0.000 0.000 0.318 145 W C -1.584 174.884 176.519 -0.085 0.000 1.255 145 W CA -2.482 54.667 57.345 -0.327 0.000 1.200 145 W CB 0.226 29.384 29.460 -0.503 0.000 1.170 145 W HN 0.007 nan 8.180 nan 0.000 0.549 146 P HA 0.157 nan 4.420 nan 0.000 0.275 146 P C -0.189 177.199 177.300 0.147 0.000 1.227 146 P CA -0.113 63.053 63.100 0.109 0.000 0.781 146 P CB 0.859 32.586 31.700 0.046 0.000 0.906 147 I N 1.600 122.179 120.570 0.013 0.000 2.668 147 I HA 0.110 4.280 4.170 0.001 0.000 0.285 147 I C 1.602 177.521 176.117 -0.329 0.000 1.168 147 I CA 0.820 62.004 61.300 -0.194 0.000 1.424 147 I CB -0.772 37.138 38.000 -0.151 0.000 1.377 147 I HN 0.709 nan 8.210 nan 0.000 0.560 148 G N 3.995 112.376 108.800 -0.699 0.000 2.249 148 G HA2 -0.066 3.894 3.960 0.001 0.000 0.273 148 G HA3 -0.066 3.894 3.960 0.001 0.000 0.273 148 G C 0.200 174.880 174.900 -0.367 0.000 1.036 148 G CA 0.118 44.863 45.100 -0.592 0.000 0.824 148 G HN 1.237 nan 8.290 nan 0.000 0.504 149 G N -1.817 106.795 108.800 -0.314 0.000 2.682 149 G HA2 0.805 4.766 3.960 0.001 0.000 0.303 149 G HA3 0.805 4.766 3.960 0.001 0.000 0.303 149 G C -1.281 173.445 174.900 -0.290 0.000 1.341 149 G CA -0.988 44.011 45.100 -0.169 0.000 0.784 149 G HN 0.541 nan 8.290 nan 0.000 0.497 150 F N 0.742 120.786 119.950 0.157 0.000 2.576 150 F HA 0.612 5.139 4.527 0.000 0.000 0.313 150 F C -1.820 173.856 175.800 -0.208 0.000 1.078 150 F CA -1.483 56.463 58.000 -0.091 0.000 0.921 150 F CB 2.496 41.549 39.000 0.089 0.000 1.232 150 F HN 0.293 nan 8.300 nan 0.000 0.459 151 P HA 0.267 nan 4.420 nan 0.000 0.277 151 P C -0.048 177.336 177.300 0.140 0.000 1.271 151 P CA -0.334 62.674 63.100 -0.154 0.000 0.795 151 P CB 0.496 31.946 31.700 -0.417 0.000 1.101 152 G N 0.510 109.442 108.800 0.219 0.000 2.690 152 G HA2 0.243 4.203 3.960 0.001 0.000 0.239 152 G HA3 0.243 4.203 3.960 0.001 0.000 0.239 152 G C -2.284 172.806 174.900 0.318 0.000 1.233 152 G CA -0.570 44.664 45.100 0.223 0.000 0.847 152 G HN 0.382 nan 8.290 nan 0.000 0.588 153 P HA 0.053 nan 4.420 nan 0.000 0.269 153 P C 0.079 177.471 177.300 0.153 0.000 1.217 153 P CA -0.091 63.009 63.100 0.000 0.000 0.783 153 P CB 0.412 32.050 31.700 -0.104 0.000 0.898 154 Q N 0.089 119.943 119.800 0.091 0.000 2.386 154 Q HA 0.317 4.658 4.340 0.001 0.000 0.282 154 Q C 1.056 177.078 176.000 0.036 0.000 1.050 154 Q CA 1.242 57.185 55.803 0.234 0.000 0.918 154 Q CB 0.046 28.874 28.738 0.151 0.000 1.266 154 Q HN 0.820 nan 8.270 nan 0.000 0.423 155 G N 1.954 110.744 108.800 -0.017 0.000 4.455 155 G HA2 -0.128 3.833 3.960 0.001 0.000 0.182 155 G HA3 -0.128 3.833 3.960 0.001 0.000 0.182 155 G C -1.776 173.025 174.900 -0.165 0.000 1.631 155 G CA -0.084 44.958 45.100 -0.097 0.000 0.878 155 G HN 0.611 nan 8.290 nan 0.000 0.295 156 P HA 0.263 nan 4.420 nan 0.000 0.249 156 P C 0.701 177.803 177.300 -0.331 0.000 1.229 156 P CA 0.530 63.405 63.100 -0.376 0.000 0.788 156 P CB -0.127 31.295 31.700 -0.464 0.000 1.072 157 Y N -1.636 118.662 120.300 -0.003 0.000 2.347 157 Y HA 0.038 4.588 4.550 0.001 0.000 0.294 157 Y C 1.333 177.169 175.900 -0.107 0.000 1.117 157 Y CA -0.578 57.474 58.100 -0.080 0.000 1.184 157 Y CB -0.892 37.535 38.460 -0.055 0.000 1.047 157 Y HN -0.190 nan 8.280 nan 0.000 0.546 158 Y N 1.378 121.675 120.300 -0.006 0.000 2.804 158 Y HA -0.064 4.486 4.550 0.001 0.000 0.338 158 Y C 0.841 176.692 175.900 -0.082 0.000 1.252 158 Y CA -0.560 57.501 58.100 -0.065 0.000 1.576 158 Y CB -0.188 38.255 38.460 -0.029 0.000 1.223 158 Y HN 0.399 nan 8.280 nan 0.000 0.536 159 C N 3.802 122.736 119.300 -0.610 0.000 4.184 159 C HA -0.227 4.234 4.460 0.001 0.000 0.295 159 C C 1.333 176.207 174.990 -0.195 0.000 1.477 159 C CA 0.485 59.245 59.018 -0.430 0.000 2.037 159 C CB -2.501 24.939 27.740 -0.500 0.000 1.282 159 C HN 1.252 nan 8.230 nan 0.000 0.783 160 G N -0.296 108.408 108.800 -0.161 0.000 2.599 160 G HA2 0.631 4.592 3.960 0.001 0.000 0.264 160 G HA3 0.631 4.592 3.960 0.001 0.000 0.264 160 G C -0.389 174.475 174.900 -0.061 0.000 1.200 160 G CA -0.024 45.020 45.100 -0.094 0.000 0.896 160 G HN 1.121 nan 8.290 nan 0.000 0.536 161 I N -2.936 117.610 120.570 -0.040 0.000 2.934 161 I HA 0.929 5.099 4.170 0.001 0.000 0.306 161 I C 0.165 176.268 176.117 -0.023 0.000 1.110 161 I CA -0.806 60.487 61.300 -0.012 0.000 1.019 161 I CB 2.321 40.324 38.000 0.006 0.000 1.227 161 I HN 1.342 nan 8.210 nan 0.000 0.434 162 G N 1.899 110.694 108.800 -0.007 0.000 2.640 162 G HA2 0.257 4.217 3.960 0.001 0.000 0.686 162 G HA3 0.257 4.217 3.960 0.001 0.000 0.686 162 G C 0.129 175.025 174.900 -0.006 0.000 1.229 162 G CA -0.240 44.859 45.100 -0.001 0.000 0.796 162 G HN 1.423 nan 8.290 nan 0.000 0.654 163 A N 0.314 123.155 122.820 0.036 0.000 2.024 163 A HA 0.074 4.395 4.320 0.001 0.000 0.220 163 A C 2.029 179.688 177.584 0.125 0.000 1.164 163 A CA 2.494 54.581 52.037 0.083 0.000 0.643 163 A CB -0.346 18.717 19.000 0.105 0.000 0.806 163 A HN 1.237 nan 8.150 nan 0.000 0.451 164 E N 0.286 120.543 120.200 0.096 0.000 2.442 164 E HA 0.012 4.362 4.350 0.001 0.000 0.195 164 E C 1.436 178.071 176.600 0.057 0.000 1.030 164 E CA 1.070 57.577 56.400 0.179 0.000 0.869 164 E CB -0.134 29.659 29.700 0.155 0.000 0.857 164 E HN 0.691 nan 8.360 nan 0.000 0.505 165 K N -0.026 120.287 120.400 -0.145 0.000 2.313 165 K HA 0.210 4.530 4.320 0.001 0.000 0.197 165 K C 0.515 176.786 176.600 -0.549 0.000 1.061 165 K CA 0.439 56.633 56.287 -0.153 0.000 0.980 165 K CB 0.610 33.059 32.500 -0.085 0.000 0.888 165 K HN -0.019 nan 8.250 nan 0.000 0.502 166 S N 1.240 116.570 115.700 -0.616 0.000 2.594 166 S HA 0.443 4.913 4.470 0.001 0.000 0.322 166 S C -1.322 173.129 174.600 -0.249 0.000 1.085 166 S CA -0.847 57.129 58.200 -0.373 0.000 1.116 166 S CB 0.075 63.254 63.200 -0.035 0.000 0.979 166 S HN 0.062 nan 8.310 nan 0.000 0.465 167 F N 3.045 123.201 119.950 0.344 0.000 2.332 167 F HA 0.640 5.167 4.527 0.001 0.000 0.368 167 F C 1.313 177.356 175.800 0.405 0.000 1.110 167 F CA -0.683 57.497 58.000 0.301 0.000 1.087 167 F CB 1.291 40.404 39.000 0.188 0.000 1.235 167 F HN 0.790 nan 8.300 nan 0.000 0.470 168 G N 2.128 111.133 108.800 0.341 0.000 2.143 168 G HA2 -0.259 3.701 3.960 0.001 0.000 0.175 168 G HA3 -0.259 3.701 3.960 0.001 0.000 0.175 168 G C 1.358 176.103 174.900 -0.259 0.000 1.004 168 G CA 0.063 45.199 45.100 0.060 0.000 0.671 168 G HN 0.625 nan 8.290 nan 0.000 0.512 169 R N 0.275 120.658 120.500 -0.195 0.000 2.117 169 R HA -0.150 4.191 4.340 0.001 0.000 0.243 169 R C 2.064 178.210 176.300 -0.256 0.000 1.143 169 R CA 2.187 58.065 56.100 -0.371 0.000 0.968 169 R CB -0.323 29.947 30.300 -0.050 0.000 0.863 169 R HN 0.397 nan 8.270 nan 0.000 0.444 170 D N 0.359 120.681 120.400 -0.130 0.000 2.204 170 D HA -0.240 4.401 4.640 0.001 0.000 0.189 170 D C 1.764 177.997 176.300 -0.112 0.000 1.006 170 D CA 1.911 55.859 54.000 -0.088 0.000 0.855 170 D CB -0.224 40.545 40.800 -0.051 0.000 0.946 170 D HN 0.318 nan 8.370 nan 0.000 0.448 171 I N -0.239 120.237 120.570 -0.156 0.000 2.252 171 I HA -0.216 3.954 4.170 0.001 0.000 0.245 171 I C 2.400 178.425 176.117 -0.154 0.000 1.102 171 I CA 0.489 61.703 61.300 -0.142 0.000 1.385 171 I CB -0.112 37.794 38.000 -0.157 0.000 1.064 171 I HN -0.065 nan 8.210 nan 0.000 0.414 172 V N 0.530 120.262 119.914 -0.304 0.000 2.307 172 V HA -0.282 3.838 4.120 0.001 0.000 0.245 172 V C 2.000 178.066 176.094 -0.048 0.000 1.045 172 V CA 1.961 64.106 62.300 -0.258 0.000 1.024 172 V CB -0.590 30.834 31.823 -0.666 0.000 0.651 172 V HN 0.384 nan 8.190 nan 0.000 0.449 173 D N 0.026 120.392 120.400 -0.057 0.000 2.224 173 D HA -0.026 4.614 4.640 0.001 0.000 0.205 173 D C 2.170 178.493 176.300 0.039 0.000 0.965 173 D CA 1.376 55.404 54.000 0.047 0.000 0.852 173 D CB -0.111 40.693 40.800 0.006 0.000 0.947 173 D HN 0.424 nan 8.370 nan 0.000 0.494 174 A N 0.190 123.009 122.820 -0.002 0.000 1.898 174 A HA -0.198 4.122 4.320 0.001 0.000 0.216 174 A C 2.074 179.656 177.584 -0.003 0.000 1.181 174 A CA 1.341 53.368 52.037 -0.016 0.000 0.620 174 A CB -0.763 18.227 19.000 -0.018 0.000 0.819 174 A HN 0.351 nan 8.150 nan 0.000 0.442 175 H N -2.190 116.833 119.070 -0.079 0.000 2.357 175 H HA -0.172 4.385 4.556 0.001 0.000 0.301 175 H C 1.937 177.223 175.328 -0.070 0.000 1.082 175 H CA 1.905 57.877 56.048 -0.126 0.000 1.342 175 H CB -0.388 29.252 29.762 -0.204 0.000 1.389 175 H HN 0.662 nan 8.280 nan 0.000 0.511 176 Y N 1.597 121.811 120.300 -0.143 0.000 2.081 176 Y HA -0.273 4.278 4.550 0.001 0.000 0.280 176 Y C 2.732 178.523 175.900 -0.182 0.000 1.163 176 Y CA 1.543 59.549 58.100 -0.157 0.000 1.135 176 Y CB 0.118 38.551 38.460 -0.045 0.000 0.970 176 Y HN 0.182 nan 8.280 nan 0.000 0.498 177 K N -0.188 120.213 120.400 0.002 0.000 2.057 177 K HA -0.158 4.162 4.320 0.001 0.000 0.206 177 K C 2.254 178.796 176.600 -0.098 0.000 1.050 177 K CA 0.860 57.091 56.287 -0.094 0.000 0.935 177 K CB -0.289 32.144 32.500 -0.112 0.000 0.715 177 K HN 0.361 nan 8.250 nan 0.000 0.439 178 A N 1.174 123.894 122.820 -0.166 0.000 1.902 178 A HA -0.199 4.121 4.320 0.001 0.000 0.217 178 A C 2.458 179.935 177.584 -0.179 0.000 1.181 178 A CA 1.536 53.434 52.037 -0.232 0.000 0.623 178 A CB -0.997 17.807 19.000 -0.328 0.000 0.818 178 A HN 0.395 nan 8.150 nan 0.000 0.443 179 C N -0.889 118.247 119.300 -0.274 0.000 2.429 179 C HA -0.043 4.418 4.460 0.001 0.000 0.277 179 C C 2.652 177.583 174.990 -0.098 0.000 1.262 179 C CA 0.970 59.830 59.018 -0.265 0.000 1.733 179 C CB -1.479 26.006 27.740 -0.426 0.000 2.010 179 C HN 0.633 nan 8.230 nan 0.000 0.483 180 L N -0.565 120.637 121.223 -0.036 0.000 2.017 180 L HA -0.205 4.136 4.340 0.001 0.000 0.208 180 L C 2.516 179.395 176.870 0.015 0.000 1.073 180 L CA 2.026 56.865 54.840 -0.002 0.000 0.745 180 L CB -0.858 41.188 42.059 -0.022 0.000 0.894 180 L HN 0.434 nan 8.230 nan 0.000 0.432 181 Y N 0.680 120.922 120.300 -0.097 0.000 2.165 181 Y HA -0.282 4.268 4.550 0.001 0.000 0.286 181 Y C 2.410 178.279 175.900 -0.051 0.000 1.155 181 Y CA 1.465 59.516 58.100 -0.082 0.000 1.164 181 Y CB -0.159 38.234 38.460 -0.113 0.000 0.978 181 Y HN 0.119 nan 8.280 nan 0.000 0.513 182 A N -0.233 122.633 122.820 0.077 0.000 2.121 182 A HA 0.168 4.488 4.320 0.001 0.000 0.218 182 A C 1.971 179.624 177.584 0.115 0.000 1.154 182 A CA 1.278 53.356 52.037 0.068 0.000 0.679 182 A CB -1.326 17.702 19.000 0.047 0.000 0.795 182 A HN 1.083 nan 8.150 nan 0.000 0.458 183 G N -1.466 107.369 108.800 0.058 0.000 2.144 183 G HA2 -0.161 3.800 3.960 0.001 0.000 0.218 183 G HA3 -0.161 3.800 3.960 0.001 0.000 0.218 183 G C 0.010 175.017 174.900 0.178 0.000 0.988 183 G CA 0.006 45.169 45.100 0.105 0.000 0.659 183 G HN 0.352 nan 8.290 nan 0.000 0.522 184 I N 0.903 121.520 120.570 0.078 0.000 2.529 184 I HA 0.137 4.308 4.170 0.001 0.000 0.284 184 I C 0.703 176.827 176.117 0.012 0.000 1.082 184 I CA -0.437 60.865 61.300 0.002 0.000 1.406 184 I CB 0.935 38.838 38.000 -0.161 0.000 1.405 184 I HN 0.126 nan 8.210 nan 0.000 0.548 185 N N 6.610 125.321 118.700 0.019 0.000 2.968 185 N HA 0.167 4.908 4.740 0.001 0.000 0.271 185 N C -0.513 175.006 175.510 0.014 0.000 1.174 185 N CA -0.097 52.956 53.050 0.005 0.000 1.096 185 N CB -0.164 38.308 38.487 -0.025 0.000 1.403 185 N HN 0.573 nan 8.380 nan 0.000 0.522 186 I N 1.665 122.258 120.570 0.038 0.000 2.325 186 I HA 0.132 4.303 4.170 0.001 0.000 0.291 186 I C 0.885 177.060 176.117 0.096 0.000 1.019 186 I CA -0.079 61.259 61.300 0.062 0.000 1.302 186 I CB 0.748 38.763 38.000 0.025 0.000 1.401 186 I HN 0.417 nan 8.210 nan 0.000 0.485 187 S N 5.032 120.769 115.700 0.061 0.000 2.503 187 S HA 0.531 5.002 4.470 0.001 0.000 0.217 187 S C 0.700 175.349 174.600 0.083 0.000 0.999 187 S CA 0.152 58.390 58.200 0.063 0.000 0.914 187 S CB 0.302 63.513 63.200 0.018 0.000 0.782 187 S HN 0.955 nan 8.310 nan 0.000 0.520 188 G N 1.001 109.798 108.800 -0.005 0.000 2.327 188 G HA2 0.433 4.394 3.960 0.001 0.000 0.291 188 G HA3 0.433 4.394 3.960 0.001 0.000 0.291 188 G C -1.875 172.889 174.900 -0.227 0.000 1.290 188 G CA -0.516 44.525 45.100 -0.098 0.000 0.857 188 G HN 0.781 nan 8.290 nan 0.000 0.520 189 I N -1.975 118.497 120.570 -0.163 0.000 2.994 189 I HA 0.913 5.083 4.170 0.001 0.000 0.306 189 I C -1.213 174.943 176.117 0.065 0.000 1.195 189 I CA -1.317 59.956 61.300 -0.044 0.000 1.001 189 I CB 2.656 40.595 38.000 -0.102 0.000 1.244 189 I HN 0.978 nan 8.210 nan 0.000 0.437 190 N N 1.420 120.191 118.700 0.119 0.000 2.598 190 N HA 0.590 5.330 4.740 0.001 0.000 0.263 190 N C -0.761 174.795 175.510 0.077 0.000 1.254 190 N CA -0.867 52.217 53.050 0.058 0.000 0.863 190 N CB 1.692 40.127 38.487 -0.085 0.000 1.586 190 N HN 0.959 nan 8.380 nan 0.000 0.491 191 G N 0.201 108.900 108.800 -0.169 0.000 2.406 191 G HA2 0.283 4.244 3.960 0.001 0.000 0.251 191 G HA3 0.283 4.244 3.960 0.001 0.000 0.251 191 G C -0.343 174.240 174.900 -0.529 0.000 1.271 191 G CA -0.190 44.443 45.100 -0.778 0.000 0.859 191 G HN 0.540 nan 8.290 nan 0.000 0.540 192 E N 0.741 120.641 120.200 -0.500 0.000 2.504 192 E HA 0.232 4.583 4.350 0.001 0.000 0.253 192 E C 1.633 178.229 176.600 -0.007 0.000 1.151 192 E CA -0.792 55.516 56.400 -0.153 0.000 0.972 192 E CB 1.509 31.129 29.700 -0.133 0.000 1.247 192 E HN 0.121 nan 8.360 nan 0.000 0.519 193 V N 0.520 120.513 119.914 0.131 0.000 2.379 193 V HA -0.094 4.026 4.120 0.001 0.000 0.245 193 V C 1.578 177.802 176.094 0.218 0.000 1.044 193 V CA 1.093 63.511 62.300 0.196 0.000 1.036 193 V CB -0.188 31.715 31.823 0.132 0.000 0.664 193 V HN 0.543 nan 8.190 nan 0.000 0.453 194 M N 2.948 122.632 119.600 0.139 0.000 2.217 194 M HA 0.211 4.691 4.480 0.001 0.000 0.352 194 M C -2.334 173.949 176.300 -0.029 0.000 1.376 194 M CA -1.622 53.774 55.300 0.160 0.000 1.107 194 M CB 1.079 33.759 32.600 0.133 0.000 1.723 194 M HN 0.004 nan 8.290 nan 0.000 0.461 195 P HA 0.092 nan 4.420 nan 0.000 0.267 195 P C 0.437 177.805 177.300 0.114 0.000 1.205 195 P CA 0.905 63.835 63.100 -0.283 0.000 0.765 195 P CB 0.541 31.823 31.700 -0.696 0.000 0.828 196 G N 1.507 110.374 108.800 0.113 0.000 2.176 196 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 196 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 196 G C 0.053 174.930 174.900 -0.039 0.000 0.979 196 G CA -0.041 45.139 45.100 0.134 0.000 0.641 196 G HN 0.692 nan 8.290 nan 0.000 0.530 197 Q N -0.652 118.991 119.800 -0.262 0.000 2.282 197 Q HA 0.623 4.963 4.340 0.001 0.000 0.260 197 Q C -0.734 174.917 176.000 -0.581 0.000 0.964 197 Q CA -0.949 54.659 55.803 -0.324 0.000 0.880 197 Q CB 1.018 29.615 28.738 -0.236 0.000 1.286 197 Q HN 0.348 nan 8.270 nan 0.000 0.445 198 W N 1.180 122.141 121.300 -0.564 0.000 3.040 198 W HA 0.498 5.158 4.660 0.000 0.000 0.344 198 W C -0.825 175.335 176.519 -0.597 0.000 1.201 198 W CA -0.553 56.466 57.345 -0.543 0.000 1.119 198 W CB 1.590 30.755 29.460 -0.492 0.000 1.478 198 W HN 0.545 nan 8.180 nan 0.000 0.586 199 E N 1.232 121.464 120.200 0.053 0.000 2.321 199 E HA 0.485 4.835 4.350 0.001 0.000 0.278 199 E C -1.752 174.987 176.600 0.232 0.000 0.902 199 E CA -0.687 55.740 56.400 0.045 0.000 0.758 199 E CB 1.747 31.423 29.700 -0.040 0.000 1.213 199 E HN 0.297 nan 8.360 nan 0.000 0.426 200 F N 0.699 120.734 119.950 0.142 0.000 2.593 200 F HA 0.677 5.204 4.527 0.000 0.000 0.320 200 F C -1.048 174.752 175.800 0.001 0.000 1.060 200 F CA -0.922 57.100 58.000 0.036 0.000 0.940 200 F CB 1.387 40.428 39.000 0.068 0.000 1.268 200 F HN 0.217 nan 8.300 nan 0.000 0.475 201 Q N 1.462 121.348 119.800 0.144 0.000 2.331 201 Q HA 0.602 4.942 4.340 0.001 0.000 0.267 201 Q C -1.268 174.807 176.000 0.125 0.000 1.006 201 Q CA -0.864 54.963 55.803 0.039 0.000 0.818 201 Q CB 2.525 31.269 28.738 0.010 0.000 1.276 201 Q HN 0.661 nan 8.270 nan 0.000 0.450 202 V N 2.903 122.867 119.914 0.082 0.000 2.334 202 V HA 0.483 4.603 4.120 0.001 0.000 0.267 202 V C 0.817 176.912 176.094 0.002 0.000 1.040 202 V CA -0.394 61.948 62.300 0.069 0.000 0.866 202 V CB 0.540 32.405 31.823 0.069 0.000 1.019 202 V HN 0.882 nan 8.190 nan 0.000 0.468 203 G N 6.629 115.420 108.800 -0.015 0.000 2.590 203 G HA2 0.289 4.249 3.960 0.001 0.000 0.276 203 G HA3 0.289 4.249 3.960 0.001 0.000 0.276 203 G C -2.548 172.279 174.900 -0.121 0.000 1.337 203 G CA -0.986 44.076 45.100 -0.063 0.000 1.030 203 G HN 0.578 nan 8.290 nan 0.000 0.534 204 P HA 0.238 nan 4.420 nan 0.000 0.270 204 P C -0.713 176.346 177.300 -0.402 0.000 1.242 204 P CA 0.139 63.037 63.100 -0.337 0.000 0.768 204 P CB 1.037 32.401 31.700 -0.561 0.000 0.820 205 S N 1.798 117.367 115.700 -0.218 0.000 2.526 205 S HA 0.444 4.914 4.470 0.001 0.000 0.293 205 S C -0.246 174.337 174.600 -0.028 0.000 1.092 205 S CA -0.818 57.297 58.200 -0.142 0.000 0.980 205 S CB 1.587 64.766 63.200 -0.036 0.000 1.048 205 S HN 0.395 nan 8.310 nan 0.000 0.483 206 V N 2.464 122.359 119.914 -0.032 0.000 2.498 206 V HA 0.779 4.899 4.120 0.001 0.000 0.279 206 V C 0.938 177.046 176.094 0.023 0.000 1.048 206 V CA 0.804 63.166 62.300 0.104 0.000 0.967 206 V CB -0.102 31.810 31.823 0.148 0.000 0.988 206 V HN 1.251 nan 8.190 nan 0.000 0.473 207 G N 5.118 113.916 108.800 -0.004 0.000 2.672 207 G HA2 -0.398 3.562 3.960 0.001 0.000 0.324 207 G HA3 -0.398 3.562 3.960 0.001 0.000 0.324 207 G C 0.668 175.025 174.900 -0.905 0.000 1.286 207 G CA 1.061 45.718 45.100 -0.738 0.000 1.004 207 G HN 1.392 nan 8.290 nan 0.000 0.548 208 I N 2.155 122.298 120.570 -0.711 0.000 2.423 208 I HA -0.082 4.088 4.170 0.001 0.000 0.254 208 I C 3.005 179.113 176.117 -0.016 0.000 1.151 208 I CA 2.606 63.764 61.300 -0.238 0.000 1.421 208 I CB -0.365 37.657 38.000 0.037 0.000 1.079 208 I HN 0.774 nan 8.210 nan 0.000 0.431 209 S N -1.692 113.990 115.700 -0.030 0.000 2.515 209 S HA -0.111 4.359 4.470 0.001 0.000 0.231 209 S C 2.123 176.754 174.600 0.051 0.000 0.987 209 S CA 1.048 59.283 58.200 0.059 0.000 0.936 209 S CB -0.685 62.543 63.200 0.046 0.000 0.766 209 S HN 0.510 nan 8.310 nan 0.000 0.528 210 S N 1.762 117.449 115.700 -0.021 0.000 2.338 210 S HA 0.058 4.528 4.470 0.001 0.000 0.218 210 S C 2.147 176.693 174.600 -0.090 0.000 1.032 210 S CA 1.432 59.605 58.200 -0.046 0.000 0.999 210 S CB -1.402 61.755 63.200 -0.072 0.000 0.905 210 S HN 0.699 nan 8.310 nan 0.000 0.439 211 G N 1.100 109.830 108.800 -0.118 0.000 2.469 211 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 211 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 211 G C 1.186 176.016 174.900 -0.118 0.000 1.136 211 G CA 1.256 46.191 45.100 -0.275 0.000 0.759 211 G HN 0.540 nan 8.290 nan 0.000 0.562 212 D N 0.171 120.688 120.400 0.194 0.000 2.117 212 D HA -0.060 4.580 4.640 0.001 0.000 0.197 212 D C 2.653 179.072 176.300 0.198 0.000 0.987 212 D CA 0.848 55.039 54.000 0.319 0.000 0.829 212 D CB -0.233 40.789 40.800 0.370 0.000 0.961 212 D HN 0.390 nan 8.370 nan 0.000 0.460 213 Q N -0.061 119.802 119.800 0.106 0.000 2.172 213 Q HA -0.040 4.300 4.340 0.001 0.000 0.200 213 Q C 2.271 178.229 176.000 -0.070 0.000 0.964 213 Q CA 0.487 56.277 55.803 -0.022 0.000 0.855 213 Q CB 0.292 29.044 28.738 0.022 0.000 0.918 213 Q HN 0.125 nan 8.270 nan 0.000 0.444 214 V N -0.688 119.170 119.914 -0.093 0.000 2.379 214 V HA -0.219 3.901 4.120 0.001 0.000 0.245 214 V C 1.521 177.516 176.094 -0.165 0.000 1.044 214 V CA 1.564 63.770 62.300 -0.156 0.000 1.036 214 V CB -0.484 31.142 31.823 -0.329 0.000 0.664 214 V HN 0.484 nan 8.190 nan 0.000 0.453 215 W N -0.463 120.744 121.300 -0.155 0.000 2.363 215 W HA -0.146 4.515 4.660 0.000 0.000 0.296 215 W C 2.382 178.868 176.519 -0.054 0.000 1.212 215 W CA 1.108 58.379 57.345 -0.124 0.000 1.260 215 W CB -0.407 28.976 29.460 -0.129 0.000 1.131 215 W HN 0.009 nan 8.180 nan 0.000 0.530 216 V N 0.221 120.201 119.914 0.111 0.000 2.379 216 V HA -0.237 3.883 4.120 0.001 0.000 0.245 216 V C 2.333 178.432 176.094 0.008 0.000 1.044 216 V CA 1.753 64.046 62.300 -0.013 0.000 1.036 216 V CB -1.400 30.198 31.823 -0.375 0.000 0.664 216 V HN 0.211 nan 8.190 nan 0.000 0.453 217 A N 0.136 122.922 122.820 -0.058 0.000 1.917 217 A HA -0.289 4.031 4.320 0.001 0.000 0.219 217 A C 2.376 180.038 177.584 0.130 0.000 1.182 217 A CA 2.190 54.210 52.037 -0.029 0.000 0.633 217 A CB -0.516 18.484 19.000 -0.001 0.000 0.819 217 A HN 0.514 nan 8.150 nan 0.000 0.448 218 R N -2.502 118.083 120.500 0.141 0.000 2.066 218 R HA -0.118 4.223 4.340 0.001 0.000 0.232 218 R C 2.188 178.582 176.300 0.157 0.000 1.131 218 R CA 1.562 57.740 56.100 0.130 0.000 0.955 218 R CB -0.545 29.738 30.300 -0.028 0.000 0.851 218 R HN 0.697 nan 8.270 nan 0.000 0.432 219 Y N 1.601 121.956 120.300 0.092 0.000 2.081 219 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 219 Y C 1.989 177.950 175.900 0.101 0.000 1.163 219 Y CA 1.736 59.884 58.100 0.079 0.000 1.135 219 Y CB -0.240 38.264 38.460 0.072 0.000 0.970 219 Y HN -0.042 nan 8.280 nan 0.000 0.498 220 I N -0.687 120.024 120.570 0.236 0.000 2.286 220 I HA -0.278 3.892 4.170 0.001 0.000 0.248 220 I C 2.292 178.527 176.117 0.196 0.000 1.115 220 I CA 1.114 62.577 61.300 0.270 0.000 1.392 220 I CB -0.447 37.650 38.000 0.162 0.000 1.065 220 I HN 0.324 nan 8.210 nan 0.000 0.418 221 L N 1.015 122.297 121.223 0.099 0.000 1.994 221 L HA -0.235 4.105 4.340 0.001 0.000 0.208 221 L C 2.418 179.193 176.870 -0.157 0.000 1.071 221 L CA 2.002 56.741 54.840 -0.168 0.000 0.745 221 L CB -0.620 41.126 42.059 -0.523 0.000 0.892 221 L HN 0.201 nan 8.230 nan 0.000 0.431 222 E N -1.292 118.824 120.200 -0.140 0.000 2.208 222 E HA -0.170 4.180 4.350 0.001 0.000 0.193 222 E C 2.142 178.598 176.600 -0.239 0.000 0.988 222 E CA 0.381 56.679 56.400 -0.169 0.000 0.828 222 E CB 0.074 29.707 29.700 -0.112 0.000 0.763 222 E HN 0.355 nan 8.360 nan 0.000 0.478 223 R N 0.120 120.426 120.500 -0.323 0.000 2.115 223 R HA -0.051 4.289 4.340 0.001 0.000 0.226 223 R C 2.265 178.407 176.300 -0.264 0.000 1.100 223 R CA 0.745 56.587 56.100 -0.430 0.000 0.980 223 R CB -0.275 29.561 30.300 -0.774 0.000 0.875 223 R HN 0.355 nan 8.270 nan 0.000 0.445 224 I N 0.753 121.280 120.570 -0.071 0.000 2.286 224 I HA -0.232 3.938 4.170 0.001 0.000 0.245 224 I C 2.447 178.523 176.117 -0.069 0.000 1.104 224 I CA 1.699 63.001 61.300 0.003 0.000 1.397 224 I CB -0.588 37.458 38.000 0.077 0.000 1.072 224 I HN 0.236 nan 8.210 nan 0.000 0.417 225 T N -1.548 112.942 114.554 -0.107 0.000 2.746 225 T HA -0.264 4.086 4.350 0.001 0.000 0.267 225 T C 1.708 176.344 174.700 -0.107 0.000 1.039 225 T CA 1.502 63.536 62.100 -0.110 0.000 1.142 225 T CB -0.552 68.237 68.868 -0.133 0.000 0.866 225 T HN 0.407 nan 8.240 nan 0.000 0.444 226 E N 1.030 121.150 120.200 -0.133 0.000 2.065 226 E HA -0.176 4.175 4.350 0.001 0.000 0.201 226 E C 2.184 178.717 176.600 -0.110 0.000 1.016 226 E CA 1.688 58.008 56.400 -0.133 0.000 0.818 226 E CB -0.386 29.207 29.700 -0.177 0.000 0.749 226 E HN 0.655 nan 8.360 nan 0.000 0.453 227 I N 0.724 121.227 120.570 -0.111 0.000 2.264 227 I HA -0.258 3.912 4.170 0.001 0.000 0.248 227 I C 2.429 178.513 176.117 -0.055 0.000 1.111 227 I CA 1.077 62.330 61.300 -0.078 0.000 1.382 227 I CB -0.273 37.695 38.000 -0.053 0.000 1.060 227 I HN 0.174 nan 8.210 nan 0.000 0.418 228 A N 0.329 123.117 122.820 -0.055 0.000 2.168 228 A HA 0.177 4.497 4.320 0.001 0.000 0.215 228 A C 1.885 179.442 177.584 -0.045 0.000 1.152 228 A CA 0.888 52.899 52.037 -0.044 0.000 0.716 228 A CB -0.784 18.189 19.000 -0.045 0.000 0.794 228 A HN 0.602 nan 8.150 nan 0.000 0.465 229 G N -1.590 107.177 108.800 -0.055 0.000 2.176 229 G HA2 -0.147 3.814 3.960 0.001 0.000 0.252 229 G HA3 -0.147 3.814 3.960 0.001 0.000 0.252 229 G C 0.021 174.888 174.900 -0.054 0.000 1.024 229 G CA 0.339 45.408 45.100 -0.052 0.000 0.755 229 G HN 0.859 nan 8.290 nan 0.000 0.507 230 V N -0.579 119.297 119.914 -0.064 0.000 2.864 230 V HA 0.734 4.855 4.120 0.001 0.000 0.314 230 V C 0.482 176.525 176.094 -0.086 0.000 1.073 230 V CA -0.853 61.405 62.300 -0.069 0.000 0.956 230 V CB 2.248 34.035 31.823 -0.060 0.000 1.023 230 V HN 0.239 nan 8.190 nan 0.000 0.435 231 V N 3.495 123.353 119.914 -0.094 0.000 2.612 231 V HA 0.580 4.701 4.120 0.001 0.000 0.301 231 V C -0.418 175.592 176.094 -0.139 0.000 1.046 231 V CA -0.517 61.717 62.300 -0.110 0.000 0.946 231 V CB 1.997 33.760 31.823 -0.099 0.000 1.003 231 V HN 0.671 nan 8.190 nan 0.000 0.459 232 V N 1.355 121.162 119.914 -0.178 0.000 2.555 232 V HA 0.767 4.887 4.120 0.001 0.000 0.302 232 V C -0.054 175.845 176.094 -0.325 0.000 1.038 232 V CA -0.539 61.594 62.300 -0.279 0.000 0.887 232 V CB 1.509 33.060 31.823 -0.453 0.000 0.991 232 V HN 0.930 nan 8.190 nan 0.000 0.434 233 T N 0.374 114.715 114.554 -0.354 0.000 2.885 233 T HA 0.689 5.039 4.350 0.001 0.000 0.285 233 T C -0.268 174.150 174.700 -0.469 0.000 1.019 233 T CA -0.286 61.632 62.100 -0.304 0.000 1.010 233 T CB 1.668 70.438 68.868 -0.164 0.000 1.022 233 T HN 0.394 nan 8.240 nan 0.000 0.466 234 F N 0.059 120.002 119.950 -0.010 0.000 2.647 234 F HA 0.243 4.770 4.527 0.000 0.000 0.300 234 F C 1.280 177.067 175.800 -0.023 0.000 1.106 234 F CA -0.858 57.133 58.000 -0.014 0.000 1.313 234 F CB 0.359 39.337 39.000 -0.036 0.000 1.007 234 F HN 0.605 nan 8.300 nan 0.000 0.536 235 D N 3.469 123.913 120.400 0.074 0.000 2.458 235 D HA -0.013 4.627 4.640 0.001 0.000 0.243 235 D C -1.549 174.766 176.300 0.026 0.000 1.146 235 D CA -1.144 52.883 54.000 0.044 0.000 0.877 235 D CB 1.603 42.405 40.800 0.004 0.000 1.176 235 D HN 0.045 nan 8.370 nan 0.000 0.461 236 P HA -0.048 nan 4.420 nan 0.000 0.226 236 P C 0.094 177.408 177.300 0.023 0.000 1.153 236 P CA 0.862 63.983 63.100 0.035 0.000 0.777 236 P CB 0.320 32.050 31.700 0.050 0.000 0.794 237 K N 0.070 120.478 120.400 0.014 0.000 3.088 237 K HA 0.243 4.563 4.320 0.001 0.000 0.193 237 K C -2.154 174.438 176.600 -0.013 0.000 1.176 237 K CA -1.510 54.784 56.287 0.011 0.000 0.907 237 K CB 0.517 33.042 32.500 0.041 0.000 1.139 237 K HN -0.204 nan 8.250 nan 0.000 0.597 238 P HA -0.047 nan 4.420 nan 0.000 0.219 238 P C 0.008 177.230 177.300 -0.129 0.000 1.150 238 P CA 0.658 63.687 63.100 -0.118 0.000 0.814 238 P CB 0.319 31.892 31.700 -0.211 0.000 0.787 239 I N 0.630 121.132 120.570 -0.113 0.000 2.436 239 I HA 0.372 4.542 4.170 0.001 0.000 0.289 239 I C -2.615 173.586 176.117 0.140 0.000 1.010 239 I CA -3.647 57.628 61.300 -0.042 0.000 1.098 239 I CB 1.196 39.054 38.000 -0.237 0.000 1.266 239 I HN -0.232 nan 8.210 nan 0.000 0.434 240 P HA 0.518 nan 4.420 nan 0.000 0.274 240 P C 0.408 177.885 177.300 0.296 0.000 1.237 240 P CA 0.403 63.626 63.100 0.206 0.000 0.793 240 P CB 0.919 32.729 31.700 0.182 0.000 0.977 241 G N 1.262 110.180 108.800 0.198 0.000 2.466 241 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 241 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 241 G C -0.650 174.270 174.900 0.034 0.000 1.237 241 G CA -0.181 45.002 45.100 0.139 0.000 0.954 241 G HN 0.553 nan 8.290 nan 0.000 0.580 242 D N 1.124 121.403 120.400 -0.200 0.000 2.801 242 D HA 0.466 5.107 4.640 0.001 0.000 0.232 242 D C -0.681 175.124 176.300 -0.824 0.000 1.128 242 D CA 0.122 53.915 54.000 -0.346 0.000 1.003 242 D CB -0.540 40.043 40.800 -0.362 0.000 1.110 242 D HN 0.433 nan 8.370 nan 0.000 0.477 243 W N 0.676 121.788 121.300 -0.313 0.000 3.129 243 W HA 0.335 4.995 4.660 0.000 0.000 0.333 243 W C 0.037 176.299 176.519 -0.429 0.000 1.141 243 W CA -1.249 55.961 57.345 -0.224 0.000 1.224 243 W CB 0.684 30.152 29.460 0.013 0.000 1.393 243 W HN -0.213 nan 8.180 nan 0.000 0.499 244 N N 0.943 119.635 118.700 -0.013 0.000 2.395 244 N HA 0.296 5.036 4.740 0.001 0.000 0.246 244 N C 0.507 176.017 175.510 0.001 0.000 1.246 244 N CA 0.660 53.692 53.050 -0.030 0.000 0.879 244 N CB 0.593 39.121 38.487 0.069 0.000 1.098 244 N HN 0.625 nan 8.380 nan 0.000 0.444 245 G N -0.715 108.093 108.800 0.013 0.000 2.525 245 G HA2 0.631 4.592 3.960 0.001 0.000 0.287 245 G HA3 0.631 4.592 3.960 0.001 0.000 0.287 245 G C -1.156 173.749 174.900 0.009 0.000 1.350 245 G CA -0.392 44.719 45.100 0.019 0.000 1.039 245 G HN 0.641 nan 8.290 nan 0.000 0.513 246 A N -0.849 121.972 122.820 0.001 0.000 2.335 246 A HA 0.798 5.118 4.320 0.001 0.000 0.304 246 A C 0.255 177.831 177.584 -0.013 0.000 1.118 246 A CA 0.079 52.102 52.037 -0.024 0.000 0.757 246 A CB 1.290 20.270 19.000 -0.033 0.000 1.188 246 A HN 1.339 nan 8.150 nan 0.000 0.460 247 G N 0.149 108.915 108.800 -0.057 0.000 2.552 247 G HA2 0.667 4.627 3.960 0.001 0.000 0.324 247 G HA3 0.667 4.627 3.960 0.001 0.000 0.324 247 G C -0.187 174.613 174.900 -0.167 0.000 1.217 247 G CA -0.084 44.982 45.100 -0.057 0.000 0.989 247 G HN 1.664 nan 8.290 nan 0.000 0.490 248 A N 0.398 123.145 122.820 -0.123 0.000 3.105 248 A HA 0.516 4.836 4.320 0.001 0.000 0.336 248 A C -0.016 177.527 177.584 -0.067 0.000 1.042 248 A CA -0.580 51.351 52.037 -0.178 0.000 0.851 248 A CB -0.658 18.215 19.000 -0.212 0.000 1.068 248 A HN 0.766 nan 8.150 nan 0.000 0.477 249 H N 0.796 119.827 119.070 -0.066 0.000 3.064 249 H HA 0.121 4.678 4.556 0.001 0.000 0.329 249 H C 0.011 175.321 175.328 -0.030 0.000 1.020 249 H CA 0.628 56.665 56.048 -0.019 0.000 1.402 249 H CB 0.571 30.350 29.762 0.027 0.000 1.379 249 H HN 0.401 nan 8.280 nan 0.000 0.594 250 T N 4.883 119.513 114.554 0.127 0.000 2.788 250 T HA 0.132 4.483 4.350 0.001 0.000 0.296 250 T C 0.176 174.955 174.700 0.133 0.000 1.009 250 T CA -0.994 61.166 62.100 0.099 0.000 0.949 250 T CB 0.282 69.184 68.868 0.056 0.000 0.946 250 T HN 0.539 nan 8.240 nan 0.000 0.453 251 N N 2.782 121.553 118.700 0.119 0.000 2.518 251 N HA 0.355 5.095 4.740 0.001 0.000 0.283 251 N C -1.110 174.448 175.510 0.081 0.000 1.119 251 N CA -0.247 52.849 53.050 0.077 0.000 0.983 251 N CB 1.684 40.145 38.487 -0.043 0.000 1.139 251 N HN 0.676 nan 8.380 nan 0.000 0.465 252 Y N 0.279 120.430 120.300 -0.249 0.000 2.479 252 Y HA 0.343 4.893 4.550 0.001 0.000 0.338 252 Y C -1.147 174.581 175.900 -0.287 0.000 1.055 252 Y CA -0.620 57.264 58.100 -0.359 0.000 1.023 252 Y CB 1.393 39.555 38.460 -0.496 0.000 1.287 252 Y HN 0.599 nan 8.280 nan 0.000 0.447 253 S N 2.737 117.971 115.700 -0.777 0.000 2.533 253 S HA 0.664 5.134 4.470 0.001 0.000 0.271 253 S C -1.018 173.109 174.600 -0.788 0.000 1.143 253 S CA -0.441 57.381 58.200 -0.630 0.000 0.891 253 S CB 1.452 64.531 63.200 -0.203 0.000 1.105 253 S HN 0.902 nan 8.310 nan 0.000 0.468 254 T N -0.470 113.728 114.554 -0.594 0.000 2.952 254 T HA 0.556 4.907 4.350 0.001 0.000 0.286 254 T C 0.996 175.470 174.700 -0.375 0.000 1.024 254 T CA -0.380 61.466 62.100 -0.422 0.000 1.029 254 T CB 1.389 70.119 68.868 -0.230 0.000 1.094 254 T HN 0.698 nan 8.240 nan 0.000 0.515 255 E N 1.452 121.451 120.200 -0.337 0.000 2.113 255 E HA -0.258 4.093 4.350 0.001 0.000 0.210 255 E C 2.141 178.626 176.600 -0.190 0.000 1.040 255 E CA 2.673 58.906 56.400 -0.279 0.000 0.847 255 E CB -0.760 28.838 29.700 -0.169 0.000 0.755 255 E HN 0.797 nan 8.360 nan 0.000 0.459 256 S N -1.123 114.500 115.700 -0.128 0.000 2.481 256 S HA -0.057 4.414 4.470 0.001 0.000 0.231 256 S C 2.010 176.572 174.600 -0.064 0.000 0.996 256 S CA 1.048 59.203 58.200 -0.076 0.000 0.942 256 S CB -0.191 62.984 63.200 -0.041 0.000 0.768 256 S HN 0.254 nan 8.310 nan 0.000 0.520 257 M N 1.297 120.842 119.600 -0.091 0.000 2.388 257 M HA 0.112 4.592 4.480 0.001 0.000 0.265 257 M C 1.989 178.257 176.300 -0.054 0.000 1.088 257 M CA 0.838 56.110 55.300 -0.045 0.000 1.134 257 M CB -0.054 32.524 32.600 -0.037 0.000 1.384 257 M HN 0.357 nan 8.290 nan 0.000 0.447 258 R N -0.236 120.187 120.500 -0.129 0.000 2.317 258 R HA 0.225 4.565 4.340 0.001 0.000 0.208 258 R C 0.587 176.839 176.300 -0.080 0.000 0.914 258 R CA 0.072 56.104 56.100 -0.114 0.000 1.060 258 R CB 0.053 30.219 30.300 -0.223 0.000 1.015 258 R HN 0.166 nan 8.270 nan 0.000 0.498 259 K N 1.352 121.710 120.400 -0.070 0.000 2.177 259 K HA 0.116 4.436 4.320 0.001 0.000 0.238 259 K C -0.330 176.262 176.600 -0.014 0.000 1.015 259 K CA -0.756 55.506 56.287 -0.042 0.000 0.922 259 K CB 0.959 33.430 32.500 -0.048 0.000 1.127 259 K HN -0.242 nan 8.250 nan 0.000 0.469 260 E N 0.024 120.220 120.200 -0.006 0.000 2.608 260 E HA 0.002 4.353 4.350 0.001 0.000 0.259 260 E C 0.275 176.885 176.600 0.017 0.000 0.951 260 E CA 1.715 58.120 56.400 0.008 0.000 0.945 260 E CB 0.146 29.850 29.700 0.007 0.000 0.916 260 E HN 0.706 nan 8.360 nan 0.000 0.477 261 G N 3.011 111.832 108.800 0.035 0.000 2.258 261 G HA2 -0.307 3.653 3.960 0.001 0.000 0.274 261 G HA3 -0.307 3.653 3.960 0.001 0.000 0.274 261 G C 1.030 175.965 174.900 0.059 0.000 1.021 261 G CA 0.739 45.870 45.100 0.053 0.000 0.798 261 G HN 0.767 nan 8.290 nan 0.000 0.507 262 G N -0.481 108.354 108.800 0.060 0.000 2.432 262 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 262 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 262 G C 1.371 176.347 174.900 0.127 0.000 1.135 262 G CA 1.532 46.668 45.100 0.061 0.000 0.767 262 G HN 0.594 nan 8.290 nan 0.000 0.550 263 Y N 1.826 122.122 120.300 -0.007 0.000 2.241 263 Y HA -0.142 4.408 4.550 0.001 0.000 0.286 263 Y C 2.612 178.498 175.900 -0.023 0.000 1.166 263 Y CA 1.420 59.517 58.100 -0.006 0.000 1.203 263 Y CB -0.046 38.419 38.460 0.008 0.000 0.977 263 Y HN 0.226 nan 8.280 nan 0.000 0.529 264 E N -0.644 119.545 120.200 -0.018 0.000 2.072 264 E HA -0.122 4.228 4.350 0.001 0.000 0.191 264 E C 2.492 179.033 176.600 -0.099 0.000 0.985 264 E CA 1.400 57.731 56.400 -0.113 0.000 0.801 264 E CB -0.688 28.977 29.700 -0.057 0.000 0.750 264 E HN 0.385 nan 8.360 nan 0.000 0.452 265 V N 1.727 121.620 119.914 -0.035 0.000 2.343 265 V HA -0.244 3.877 4.120 0.001 0.000 0.247 265 V C 2.470 178.547 176.094 -0.028 0.000 1.051 265 V CA 1.375 63.664 62.300 -0.018 0.000 1.036 265 V CB -0.592 31.239 31.823 0.012 0.000 0.654 265 V HN 0.161 nan 8.190 nan 0.000 0.451 266 I N -0.026 120.538 120.570 -0.011 0.000 2.091 266 I HA -0.312 3.859 4.170 0.001 0.000 0.239 266 I C 2.650 178.580 176.117 -0.312 0.000 1.061 266 I CA 1.953 63.228 61.300 -0.042 0.000 1.317 266 I CB -0.431 37.649 38.000 0.134 0.000 1.031 266 I HN 0.272 nan 8.210 nan 0.000 0.401 267 K N 0.699 120.867 120.400 -0.386 0.000 2.103 267 K HA -0.170 4.150 4.320 0.001 0.000 0.207 267 K C 2.196 178.576 176.600 -0.365 0.000 1.048 267 K CA 1.512 57.486 56.287 -0.523 0.000 0.930 267 K CB -0.299 31.932 32.500 -0.449 0.000 0.716 267 K HN 0.362 nan 8.250 nan 0.000 0.444 268 A N 1.634 124.319 122.820 -0.225 0.000 1.873 268 A HA -0.076 4.244 4.320 0.001 0.000 0.215 268 A C 2.422 179.935 177.584 -0.119 0.000 1.186 268 A CA 1.687 53.640 52.037 -0.139 0.000 0.616 268 A CB -0.712 18.240 19.000 -0.080 0.000 0.823 268 A HN 0.313 nan 8.150 nan 0.000 0.442 269 A N 0.115 122.873 122.820 -0.103 0.000 1.883 269 A HA -0.137 4.183 4.320 0.001 0.000 0.217 269 A C 2.123 179.598 177.584 -0.181 0.000 1.186 269 A CA 1.637 53.654 52.037 -0.033 0.000 0.624 269 A CB -0.705 18.370 19.000 0.126 0.000 0.822 269 A HN 0.500 nan 8.150 nan 0.000 0.444 270 I N -0.779 119.523 120.570 -0.446 0.000 2.163 270 I HA -0.280 3.891 4.170 0.001 0.000 0.243 270 I C 2.578 178.499 176.117 -0.328 0.000 1.085 270 I CA 1.828 62.828 61.300 -0.500 0.000 1.347 270 I CB -0.337 37.143 38.000 -0.867 0.000 1.044 270 I HN 0.328 nan 8.210 nan 0.000 0.408 271 E N 1.464 121.492 120.200 -0.287 0.000 2.097 271 E HA -0.230 4.120 4.350 0.001 0.000 0.196 271 E C 2.072 178.587 176.600 -0.142 0.000 1.000 271 E CA 1.591 57.877 56.400 -0.191 0.000 0.804 271 E CB -0.062 29.561 29.700 -0.128 0.000 0.740 271 E HN 0.331 nan 8.360 nan 0.000 0.454 272 K N -0.139 120.229 120.400 -0.054 0.000 2.057 272 K HA -0.113 4.207 4.320 0.001 0.000 0.207 272 K C 2.360 178.923 176.600 -0.062 0.000 1.049 272 K CA 1.206 57.557 56.287 0.108 0.000 0.931 272 K CB -0.314 32.329 32.500 0.239 0.000 0.714 272 K HN 0.209 nan 8.250 nan 0.000 0.440 273 L N 1.447 122.565 121.223 -0.176 0.000 2.042 273 L HA -0.201 4.139 4.340 0.001 0.000 0.210 273 L C 2.714 179.232 176.870 -0.587 0.000 1.076 273 L CA 1.331 55.985 54.840 -0.310 0.000 0.749 273 L CB -0.447 41.569 42.059 -0.072 0.000 0.893 273 L HN 0.203 nan 8.230 nan 0.000 0.432 274 K N 0.641 120.491 120.400 -0.916 0.000 2.074 274 K HA -0.213 4.108 4.320 0.001 0.000 0.209 274 K C 2.090 178.362 176.600 -0.547 0.000 1.048 274 K CA 1.506 57.023 56.287 -1.285 0.000 0.926 274 K CB -0.142 31.809 32.500 -0.914 0.000 0.713 274 K HN 0.258 nan 8.250 nan 0.000 0.444 275 L N 0.072 121.117 121.223 -0.297 0.000 2.141 275 L HA -0.115 4.225 4.340 0.001 0.000 0.209 275 L C 1.841 178.610 176.870 -0.169 0.000 1.094 275 L CA 1.072 55.843 54.840 -0.115 0.000 0.763 275 L CB -0.181 41.946 42.059 0.113 0.000 0.908 275 L HN 0.095 nan 8.230 nan 0.000 0.437 276 R N -1.417 118.890 120.500 -0.320 0.000 2.552 276 R HA 0.057 4.397 4.340 0.001 0.000 0.314 276 R C 1.545 177.664 176.300 -0.301 0.000 1.041 276 R CA -0.158 55.718 56.100 -0.372 0.000 1.076 276 R CB -0.129 29.814 30.300 -0.595 0.000 1.290 276 R HN 0.347 nan 8.270 nan 0.000 0.563 277 H N 1.875 120.773 119.070 -0.287 0.000 2.265 277 H HA -0.197 4.359 4.556 0.001 0.000 0.295 277 H C 1.545 176.819 175.328 -0.091 0.000 1.084 277 H CA 1.994 57.957 56.048 -0.142 0.000 1.261 277 H CB 0.489 30.252 29.762 0.002 0.000 1.360 277 H HN -0.038 nan 8.280 nan 0.000 0.487 278 K N 0.445 120.838 120.400 -0.011 0.000 2.089 278 K HA -0.172 4.148 4.320 0.001 0.000 0.210 278 K C 2.292 178.825 176.600 -0.111 0.000 1.048 278 K CA 2.232 58.494 56.287 -0.041 0.000 0.926 278 K CB -0.043 32.466 32.500 0.014 0.000 0.714 278 K HN 0.585 nan 8.250 nan 0.000 0.448 279 E N -1.186 118.952 120.200 -0.105 0.000 2.170 279 E HA -0.147 4.204 4.350 0.001 0.000 0.191 279 E C 1.878 178.413 176.600 -0.109 0.000 0.981 279 E CA 1.044 57.392 56.400 -0.087 0.000 0.830 279 E CB -0.476 29.177 29.700 -0.079 0.000 0.775 279 E HN 0.567 nan 8.360 nan 0.000 0.470 280 H N 0.889 119.726 119.070 -0.387 0.000 2.276 280 H HA -0.051 4.506 4.556 0.001 0.000 0.301 280 H C 2.210 177.063 175.328 -0.792 0.000 1.073 280 H CA 1.043 56.690 56.048 -0.668 0.000 1.311 280 H CB 0.138 29.383 29.762 -0.862 0.000 1.379 280 H HN 0.051 nan 8.280 nan 0.000 0.494 281 I N 1.409 121.662 120.570 -0.528 0.000 2.147 281 I HA -0.324 3.846 4.170 0.001 0.000 0.245 281 I C 2.780 178.832 176.117 -0.109 0.000 1.059 281 I CA 1.432 62.553 61.300 -0.299 0.000 1.320 281 I CB -1.445 36.397 38.000 -0.262 0.000 1.021 281 I HN 0.243 nan 8.210 nan 0.000 0.415 282 A N -0.083 122.676 122.820 -0.102 0.000 2.076 282 A HA 0.008 4.328 4.320 0.001 0.000 0.220 282 A C 2.140 179.727 177.584 0.005 0.000 1.160 282 A CA 1.800 53.817 52.037 -0.033 0.000 0.653 282 A CB -0.558 18.420 19.000 -0.037 0.000 0.801 282 A HN 0.468 nan 8.150 nan 0.000 0.455 283 A N -2.881 119.941 122.820 0.004 0.000 2.503 283 A HA 0.446 4.766 4.320 0.001 0.000 0.263 283 A C 0.915 178.651 177.584 0.252 0.000 1.258 283 A CA -0.283 51.801 52.037 0.079 0.000 0.936 283 A CB -0.242 18.771 19.000 0.021 0.000 1.070 283 A HN 0.560 nan 8.150 nan 0.000 0.522 284 Y N 0.421 120.710 120.300 -0.018 0.000 2.493 284 Y HA 0.373 4.924 4.550 0.000 0.000 0.275 284 Y C 1.157 177.058 175.900 0.002 0.000 1.183 284 Y CA 0.174 58.269 58.100 -0.008 0.000 1.258 284 Y CB 0.480 38.946 38.460 0.010 0.000 1.108 284 Y HN 0.497 nan 8.280 nan 0.000 0.521 285 G N 1.917 110.793 108.800 0.126 0.000 2.906 285 G HA2 -0.156 3.805 3.960 0.001 0.000 0.686 285 G HA3 -0.156 3.805 3.960 0.001 0.000 0.686 285 G C -0.923 174.023 174.900 0.076 0.000 1.170 285 G CA -0.985 44.157 45.100 0.071 0.000 0.775 285 G HN 0.274 nan 8.290 nan 0.000 0.630 286 E N 0.962 121.200 120.200 0.064 0.000 2.343 286 E HA 0.567 4.917 4.350 0.001 0.000 0.269 286 E C 1.206 177.841 176.600 0.058 0.000 1.047 286 E CA -0.165 56.271 56.400 0.059 0.000 0.874 286 E CB 1.534 31.266 29.700 0.053 0.000 1.033 286 E HN 2.400 nan 8.360 nan 0.000 0.409 287 G N 2.802 111.635 108.800 0.057 0.000 2.176 287 G HA2 -0.399 3.562 3.960 0.001 0.000 0.253 287 G HA3 -0.399 3.562 3.960 0.001 0.000 0.253 287 G C 0.763 175.700 174.900 0.063 0.000 0.979 287 G CA 0.410 45.543 45.100 0.056 0.000 0.641 287 G HN 0.761 nan 8.290 nan 0.000 0.530 288 N N 0.458 119.201 118.700 0.071 0.000 2.348 288 N HA -0.111 4.629 4.740 0.001 0.000 0.185 288 N C 1.961 177.521 175.510 0.083 0.000 1.019 288 N CA 1.513 54.613 53.050 0.083 0.000 0.880 288 N CB -0.049 38.499 38.487 0.102 0.000 0.965 288 N HN 0.681 nan 8.380 nan 0.000 0.437 289 E N 0.443 120.687 120.200 0.074 0.000 2.209 289 E HA -0.172 4.178 4.350 0.001 0.000 0.196 289 E C 1.621 178.265 176.600 0.073 0.000 0.993 289 E CA 0.970 57.413 56.400 0.072 0.000 0.819 289 E CB -0.071 29.666 29.700 0.062 0.000 0.745 289 E HN 0.384 nan 8.360 nan 0.000 0.477 290 R N 0.159 120.701 120.500 0.071 0.000 2.153 290 R HA 0.118 4.458 4.340 0.001 0.000 0.218 290 R C 2.328 178.676 176.300 0.081 0.000 1.072 290 R CA 0.897 57.040 56.100 0.072 0.000 0.990 290 R CB -0.091 30.247 30.300 0.064 0.000 0.889 290 R HN 0.084 nan 8.270 nan 0.000 0.452 291 R N 0.979 121.528 120.500 0.083 0.000 2.057 291 R HA 0.078 4.419 4.340 0.001 0.000 0.224 291 R C 0.324 176.688 176.300 0.107 0.000 1.136 291 R CA 0.583 56.738 56.100 0.092 0.000 0.968 291 R CB 0.098 30.450 30.300 0.086 0.000 0.863 291 R HN 0.048 nan 8.270 nan 0.000 0.433 292 L N 2.668 123.953 121.223 0.104 0.000 2.401 292 L HA 0.158 4.499 4.340 0.001 0.000 0.283 292 L C 0.449 177.375 176.870 0.093 0.000 1.151 292 L CA -0.164 54.739 54.840 0.106 0.000 0.942 292 L CB 1.231 43.361 42.059 0.119 0.000 1.283 292 L HN 0.424 nan 8.230 nan 0.000 0.442 293 T N -3.455 111.152 114.554 0.088 0.000 2.975 293 T HA 0.261 4.612 4.350 0.001 0.000 0.261 293 T C 1.322 176.048 174.700 0.042 0.000 0.984 293 T CA 0.387 62.530 62.100 0.071 0.000 0.911 293 T CB 1.026 69.947 68.868 0.088 0.000 1.127 293 T HN 0.640 nan 8.240 nan 0.000 0.514 294 G N 1.666 110.487 108.800 0.036 0.000 2.268 294 G HA2 -0.236 3.724 3.960 0.001 0.000 0.240 294 G HA3 -0.236 3.724 3.960 0.001 0.000 0.240 294 G C 0.262 175.146 174.900 -0.027 0.000 1.010 294 G CA -0.042 45.060 45.100 0.003 0.000 0.618 294 G HN 0.692 nan 8.290 nan 0.000 0.516 295 R N -0.523 119.954 120.500 -0.038 0.000 2.608 295 R HA 0.586 4.927 4.340 0.001 0.000 0.255 295 R C 0.818 177.070 176.300 -0.080 0.000 1.086 295 R CA -0.403 55.603 56.100 -0.155 0.000 1.125 295 R CB 0.216 30.338 30.300 -0.296 0.000 1.193 295 R HN 0.411 nan 8.270 nan 0.000 0.553 296 H N 1.288 120.355 119.070 -0.004 0.000 2.713 296 H HA -0.165 4.391 4.556 0.001 0.000 0.311 296 H C -0.672 174.668 175.328 0.020 0.000 1.175 296 H CA 1.126 57.178 56.048 0.007 0.000 1.143 296 H CB -1.619 28.160 29.762 0.028 0.000 1.434 296 H HN 0.848 nan 8.280 nan 0.000 0.418 297 E N -1.680 118.555 120.200 0.059 0.000 2.513 297 E HA -0.189 4.161 4.350 0.001 0.000 0.257 297 E C 0.210 176.850 176.600 0.066 0.000 1.098 297 E CA 0.985 57.413 56.400 0.046 0.000 0.752 297 E CB -1.361 28.370 29.700 0.052 0.000 1.324 297 E HN 0.773 nan 8.360 nan 0.000 0.403 298 T N -3.227 111.363 114.554 0.060 0.000 2.916 298 T HA 0.787 5.138 4.350 0.001 0.000 0.292 298 T C -0.114 174.605 174.700 0.031 0.000 1.064 298 T CA -0.451 61.688 62.100 0.065 0.000 1.011 298 T CB 2.338 71.266 68.868 0.099 0.000 1.152 298 T HN 0.368 nan 8.240 nan 0.000 0.510 299 A N 1.030 123.868 122.820 0.030 0.000 2.312 299 A HA 0.623 4.943 4.320 0.001 0.000 0.328 299 A C -0.058 177.554 177.584 0.046 0.000 1.158 299 A CA -0.692 51.353 52.037 0.013 0.000 0.821 299 A CB 0.383 19.369 19.000 -0.023 0.000 1.170 299 A HN 1.015 nan 8.150 nan 0.000 0.490 300 D N 1.141 121.562 120.400 0.035 0.000 2.488 300 D HA 0.098 4.738 4.640 0.001 0.000 0.238 300 D C 1.234 177.595 176.300 0.101 0.000 1.138 300 D CA 0.205 54.239 54.000 0.057 0.000 0.873 300 D CB 0.240 41.060 40.800 0.035 0.000 1.183 300 D HN 0.379 nan 8.370 nan 0.000 0.458 301 I N 2.054 122.700 120.570 0.127 0.000 2.248 301 I HA -0.277 3.894 4.170 0.001 0.000 0.248 301 I C 1.704 177.986 176.117 0.274 0.000 1.107 301 I CA 0.982 62.397 61.300 0.190 0.000 1.373 301 I CB -0.532 37.550 38.000 0.137 0.000 1.055 301 I HN 0.379 nan 8.210 nan 0.000 0.418 302 N N 0.570 119.365 118.700 0.158 0.000 2.300 302 N HA -0.027 4.714 4.740 0.001 0.000 0.179 302 N C 1.106 176.640 175.510 0.041 0.000 1.016 302 N CA 1.344 54.469 53.050 0.125 0.000 0.876 302 N CB -0.279 38.253 38.487 0.076 0.000 0.979 302 N HN 0.565 nan 8.380 nan 0.000 0.432 303 T N -1.804 112.747 114.554 -0.006 0.000 2.918 303 T HA 0.457 4.808 4.350 0.001 0.000 0.283 303 T C -0.432 174.141 174.700 -0.211 0.000 1.001 303 T CA -0.791 61.265 62.100 -0.072 0.000 1.041 303 T CB 1.491 70.342 68.868 -0.030 0.000 1.028 303 T HN 0.028 nan 8.240 nan 0.000 0.511 304 F N 1.957 121.685 119.950 -0.372 0.000 2.469 304 F HA 0.632 5.160 4.527 0.000 0.000 0.332 304 F C -0.204 175.553 175.800 -0.072 0.000 1.103 304 F CA -0.233 57.578 58.000 -0.315 0.000 0.979 304 F CB 1.657 40.434 39.000 -0.372 0.000 1.137 304 F HN 1.019 nan 8.300 nan 0.000 0.463 305 S N 5.360 120.795 115.700 -0.442 0.000 2.607 305 S HA 0.698 5.168 4.470 0.001 0.000 0.273 305 S C -1.589 172.907 174.600 -0.173 0.000 1.148 305 S CA -0.856 57.260 58.200 -0.140 0.000 0.833 305 S CB 2.134 65.271 63.200 -0.105 0.000 1.130 305 S HN 0.997 nan 8.310 nan 0.000 0.470 306 W N 0.056 121.277 121.300 -0.131 0.000 3.075 306 W HA 0.815 5.475 4.660 0.000 0.000 0.334 306 W C -0.697 175.806 176.519 -0.027 0.000 1.243 306 W CA -0.782 56.511 57.345 -0.087 0.000 1.170 306 W CB 0.952 30.405 29.460 -0.011 0.000 1.452 306 W HN 1.352 nan 8.180 nan 0.000 0.572 307 G N -0.273 108.538 108.800 0.019 0.000 2.451 307 G HA2 0.401 4.362 3.960 0.001 0.000 0.292 307 G HA3 0.401 4.362 3.960 0.001 0.000 0.292 307 G C -1.054 173.884 174.900 0.063 0.000 1.427 307 G CA -0.279 44.703 45.100 -0.198 0.000 0.792 307 G HN 0.481 nan 8.290 nan 0.000 0.498 308 V N 0.607 120.526 119.914 0.008 0.000 2.261 308 V HA 0.279 4.399 4.120 0.001 0.000 0.235 308 V C 2.496 178.624 176.094 0.057 0.000 1.044 308 V CA 2.183 64.533 62.300 0.083 0.000 1.007 308 V CB -0.365 31.497 31.823 0.065 0.000 0.647 308 V HN 1.215 nan 8.190 nan 0.000 0.462 309 A N 0.684 123.515 122.820 0.019 0.000 2.833 309 A HA 0.297 4.618 4.320 0.001 0.000 0.293 309 A C 0.380 177.967 177.584 0.006 0.000 1.338 309 A CA -0.089 51.959 52.037 0.018 0.000 0.959 309 A CB -0.843 18.162 19.000 0.008 0.000 1.094 309 A HN 0.441 nan 8.150 nan 0.000 0.569 310 N N 0.614 119.318 118.700 0.007 0.000 2.500 310 N HA 0.197 4.938 4.740 0.001 0.000 0.236 310 N C 0.717 176.220 175.510 -0.011 0.000 1.022 310 N CA -0.267 52.774 53.050 -0.015 0.000 0.935 310 N CB 0.405 38.868 38.487 -0.041 0.000 1.147 310 N HN 0.347 nan 8.380 nan 0.000 0.512 311 R N 1.598 122.088 120.500 -0.016 0.000 2.323 311 R HA 0.085 4.426 4.340 0.001 0.000 0.198 311 R C 1.288 177.574 176.300 -0.023 0.000 0.988 311 R CA 0.553 56.642 56.100 -0.018 0.000 1.041 311 R CB 0.283 30.578 30.300 -0.010 0.000 0.926 311 R HN 0.511 nan 8.270 nan 0.000 0.476 312 G N -0.113 108.667 108.800 -0.033 0.000 3.042 312 G HA2 0.175 4.136 3.960 0.001 0.000 0.212 312 G HA3 0.175 4.136 3.960 0.001 0.000 0.212 312 G C 0.257 175.130 174.900 -0.044 0.000 1.166 312 G CA 0.013 45.091 45.100 -0.037 0.000 0.767 312 G HN 0.261 nan 8.290 nan 0.000 0.546 313 A N -0.153 122.638 122.820 -0.049 0.000 2.279 313 A HA 0.651 4.972 4.320 0.001 0.000 0.303 313 A C 1.570 179.101 177.584 -0.089 0.000 1.108 313 A CA 0.119 52.113 52.037 -0.072 0.000 0.830 313 A CB 0.966 19.933 19.000 -0.055 0.000 1.106 313 A HN 0.084 nan 8.150 nan 0.000 0.493 314 S N -0.817 114.771 115.700 -0.186 0.000 2.383 314 S HA -0.029 4.442 4.470 0.001 0.000 0.229 314 S C 0.603 175.130 174.600 -0.121 0.000 1.030 314 S CA 1.423 59.491 58.200 -0.220 0.000 1.002 314 S CB -0.192 62.661 63.200 -0.580 0.000 0.829 314 S HN 0.548 nan 8.310 nan 0.000 0.467 315 V N 0.843 120.704 119.914 -0.088 0.000 2.841 315 V HA 0.523 4.643 4.120 0.001 0.000 0.310 315 V C -0.359 175.850 176.094 0.192 0.000 1.090 315 V CA -1.001 61.370 62.300 0.117 0.000 0.930 315 V CB 2.151 34.075 31.823 0.170 0.000 1.014 315 V HN 0.245 nan 8.190 nan 0.000 0.425 316 R N 2.830 123.465 120.500 0.225 0.000 2.686 316 R HA 0.847 5.187 4.340 0.001 0.000 0.286 316 R C -2.097 174.363 176.300 0.266 0.000 0.969 316 R CA -0.443 55.785 56.100 0.212 0.000 0.898 316 R CB 2.263 32.630 30.300 0.111 0.000 1.183 316 R HN 0.484 nan 8.270 nan 0.000 0.456 317 V N 3.129 123.194 119.914 0.252 0.000 2.417 317 V HA 0.470 4.590 4.120 0.001 0.000 0.291 317 V C 0.752 176.879 176.094 0.055 0.000 1.024 317 V CA -0.676 61.734 62.300 0.183 0.000 0.861 317 V CB 1.521 33.514 31.823 0.285 0.000 0.985 317 V HN 0.971 nan 8.190 nan 0.000 0.436 318 G N 3.291 112.049 108.800 -0.069 0.000 2.491 318 G HA2 0.166 4.126 3.960 0.001 0.000 0.238 318 G HA3 0.166 4.126 3.960 0.001 0.000 0.238 318 G C 0.889 175.741 174.900 -0.081 0.000 1.277 318 G CA -0.345 44.708 45.100 -0.078 0.000 0.851 318 G HN 0.623 nan 8.290 nan 0.000 0.573 319 R N 0.521 120.997 120.500 -0.041 0.000 2.103 319 R HA -0.115 4.225 4.340 0.001 0.000 0.242 319 R C 2.231 178.485 176.300 -0.076 0.000 1.142 319 R CA 1.493 57.565 56.100 -0.047 0.000 0.960 319 R CB -0.617 29.672 30.300 -0.018 0.000 0.858 319 R HN 0.843 nan 8.270 nan 0.000 0.439 320 E N -0.107 120.054 120.200 -0.065 0.000 2.049 320 E HA -0.188 4.162 4.350 0.001 0.000 0.198 320 E C 1.782 178.313 176.600 -0.114 0.000 1.007 320 E CA 2.178 58.540 56.400 -0.063 0.000 0.809 320 E CB 0.008 29.694 29.700 -0.024 0.000 0.749 320 E HN 0.463 nan 8.360 nan 0.000 0.450 321 T N -1.343 113.101 114.554 -0.184 0.000 2.951 321 T HA -0.119 4.231 4.350 0.001 0.000 0.268 321 T C 1.746 176.232 174.700 -0.355 0.000 1.073 321 T CA 1.313 63.273 62.100 -0.233 0.000 1.134 321 T CB 0.024 68.719 68.868 -0.289 0.000 0.884 321 T HN 0.218 nan 8.240 nan 0.000 0.479 322 E N 0.766 120.733 120.200 -0.388 0.000 2.028 322 E HA -0.232 4.118 4.350 0.001 0.000 0.191 322 E C 2.389 178.794 176.600 -0.326 0.000 0.988 322 E CA 1.020 57.079 56.400 -0.568 0.000 0.799 322 E CB -0.354 29.163 29.700 -0.306 0.000 0.755 322 E HN 0.677 nan 8.360 nan 0.000 0.447 323 Q N 0.080 119.776 119.800 -0.173 0.000 2.234 323 Q HA -0.145 4.195 4.340 0.001 0.000 0.206 323 Q C 1.079 177.032 176.000 -0.078 0.000 0.980 323 Q CA 1.629 57.377 55.803 -0.092 0.000 0.869 323 Q CB -0.044 28.659 28.738 -0.058 0.000 0.912 323 Q HN 0.399 nan 8.270 nan 0.000 0.436 324 N N -1.598 117.041 118.700 -0.102 0.000 2.280 324 N HA 0.101 4.842 4.740 0.001 0.000 0.192 324 N C 0.606 176.081 175.510 -0.059 0.000 1.109 324 N CA 0.267 53.280 53.050 -0.062 0.000 0.855 324 N CB 0.772 39.232 38.487 -0.045 0.000 0.974 324 N HN 0.308 nan 8.380 nan 0.000 0.482 325 G N 2.216 110.947 108.800 -0.114 0.000 2.200 325 G HA2 -0.349 3.611 3.960 0.001 0.000 0.267 325 G HA3 -0.349 3.611 3.960 0.001 0.000 0.267 325 G C -0.059 174.856 174.900 0.025 0.000 0.993 325 G CA 1.281 46.360 45.100 -0.035 0.000 0.701 325 G HN 0.543 nan 8.290 nan 0.000 0.524 326 K N -2.301 118.075 120.400 -0.039 0.000 2.546 326 K HA 0.774 5.094 4.320 0.001 0.000 0.264 326 K C 0.286 176.868 176.600 -0.029 0.000 0.937 326 K CA -0.490 55.796 56.287 -0.001 0.000 0.833 326 K CB 1.832 34.336 32.500 0.007 0.000 1.378 326 K HN 1.312 nan 8.250 nan 0.000 0.432 327 G N 1.048 109.851 108.800 0.005 0.000 2.520 327 G HA2 0.176 4.136 3.960 0.001 0.000 0.067 327 G HA3 0.176 4.136 3.960 0.001 0.000 0.067 327 G C -1.907 173.064 174.900 0.119 0.000 0.977 327 G CA 0.009 45.129 45.100 0.034 0.000 1.152 327 G HN 0.913 nan 8.290 nan 0.000 0.479 328 Y N -0.409 119.936 120.300 0.076 0.000 2.644 328 Y HA 0.856 5.407 4.550 0.001 0.000 0.338 328 Y C -0.764 175.259 175.900 0.205 0.000 1.119 328 Y CA -2.021 56.121 58.100 0.070 0.000 1.060 328 Y CB 1.123 39.587 38.460 0.007 0.000 1.294 328 Y HN 1.078 nan 8.280 nan 0.000 0.472 329 F N -0.951 119.184 119.950 0.308 0.000 2.631 329 F HA 0.734 5.261 4.527 0.000 0.000 0.328 329 F C -0.924 175.102 175.800 0.376 0.000 1.067 329 F CA -1.335 56.813 58.000 0.247 0.000 0.969 329 F CB 2.162 41.267 39.000 0.174 0.000 1.332 329 F HN 0.685 nan 8.300 nan 0.000 0.490 330 E N 1.561 122.035 120.200 0.456 0.000 2.129 330 E HA 0.132 4.483 4.350 0.001 0.000 0.268 330 E C -1.679 175.120 176.600 0.332 0.000 0.900 330 E CA -0.680 55.902 56.400 0.303 0.000 0.755 330 E CB 1.007 30.848 29.700 0.235 0.000 1.117 330 E HN 0.697 nan 8.360 nan 0.000 0.410 331 D N 4.239 124.812 120.400 0.288 0.000 2.365 331 D HA 0.083 4.724 4.640 0.001 0.000 0.237 331 D C 0.499 176.890 176.300 0.152 0.000 1.190 331 D CA -0.099 54.079 54.000 0.297 0.000 0.867 331 D CB 0.553 41.570 40.800 0.363 0.000 1.050 331 D HN 0.452 nan 8.370 nan 0.000 0.491 332 R N 2.787 123.319 120.500 0.053 0.000 2.313 332 R HA 0.121 4.461 4.340 0.001 0.000 0.199 332 R C 1.518 177.888 176.300 0.116 0.000 0.958 332 R CA 0.161 56.205 56.100 -0.093 0.000 1.047 332 R CB 0.496 30.640 30.300 -0.261 0.000 0.955 332 R HN 0.296 nan 8.270 nan 0.000 0.481 333 R N 0.616 121.238 120.500 0.202 0.000 2.127 333 R HA 0.041 4.381 4.340 0.001 0.000 0.217 333 R C -1.682 174.757 176.300 0.231 0.000 1.074 333 R CA 0.148 56.420 56.100 0.285 0.000 0.991 333 R CB -0.922 29.651 30.300 0.456 0.000 0.895 333 R HN 0.129 nan 8.270 nan 0.000 0.450 334 P HA 0.043 nan 4.420 nan 0.000 0.271 334 P C -0.795 176.474 177.300 -0.051 0.000 1.220 334 P CA 0.116 63.069 63.100 -0.246 0.000 0.768 334 P CB 1.127 32.482 31.700 -0.575 0.000 0.848 335 A N 3.078 125.890 122.820 -0.013 0.000 2.448 335 A HA 0.163 4.484 4.320 0.001 0.000 0.239 335 A C 1.694 179.249 177.584 -0.049 0.000 1.080 335 A CA 0.489 52.528 52.037 0.004 0.000 0.779 335 A CB -0.407 18.615 19.000 0.035 0.000 1.026 335 A HN 0.623 nan 8.150 nan 0.000 0.499 336 S N 0.955 116.644 115.700 -0.019 0.000 2.419 336 S HA -0.212 4.258 4.470 0.001 0.000 0.235 336 S C 0.996 175.574 174.600 -0.037 0.000 1.019 336 S CA 1.403 59.598 58.200 -0.009 0.000 0.982 336 S CB -0.585 62.670 63.200 0.092 0.000 0.789 336 S HN 0.938 nan 8.310 nan 0.000 0.490 337 N N 1.466 120.156 118.700 -0.015 0.000 2.313 337 N HA 0.111 4.852 4.740 0.001 0.000 0.207 337 N C 0.444 175.889 175.510 -0.109 0.000 1.141 337 N CA -0.248 52.770 53.050 -0.054 0.000 0.830 337 N CB -0.461 38.056 38.487 0.050 0.000 1.008 337 N HN 0.527 nan 8.380 nan 0.000 0.481 338 M N 0.797 120.302 119.600 -0.159 0.000 2.249 338 M HA 0.066 4.546 4.480 0.001 0.000 0.340 338 M C -0.741 175.423 176.300 -0.227 0.000 1.166 338 M CA 0.306 55.507 55.300 -0.165 0.000 1.115 338 M CB 0.561 33.023 32.600 -0.230 0.000 1.606 338 M HN -0.029 nan 8.290 nan 0.000 0.448 339 D N 6.877 127.228 120.400 -0.082 0.000 2.339 339 D HA 0.265 4.905 4.640 0.001 0.000 0.241 339 D C -1.805 174.423 176.300 -0.120 0.000 1.183 339 D CA -1.904 52.098 54.000 0.003 0.000 0.859 339 D CB 1.201 42.152 40.800 0.252 0.000 1.067 339 D HN 0.397 nan 8.370 nan 0.000 0.484 340 P HA -0.185 nan 4.420 nan 0.000 0.218 340 P C 1.063 178.270 177.300 -0.155 0.000 1.149 340 P CA 0.939 63.829 63.100 -0.350 0.000 0.817 340 P CB 0.136 31.507 31.700 -0.549 0.000 0.785 341 Y N 0.452 120.814 120.300 0.104 0.000 2.081 341 Y HA -0.187 4.364 4.550 0.001 0.000 0.280 341 Y C 2.717 178.672 175.900 0.092 0.000 1.163 341 Y CA 0.803 58.989 58.100 0.143 0.000 1.135 341 Y CB -1.938 36.647 38.460 0.208 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.003 119.053 119.914 0.237 0.000 2.261 342 V HA -0.264 3.856 4.120 0.001 0.000 0.246 342 V C 2.349 178.472 176.094 0.048 0.000 1.047 342 V CA 1.758 64.132 62.300 0.123 0.000 1.015 342 V CB -1.040 30.848 31.823 0.108 0.000 0.642 342 V HN 0.247 nan 8.190 nan 0.000 0.446 343 V N -0.760 119.151 119.914 -0.005 0.000 2.307 343 V HA -0.276 3.844 4.120 0.001 0.000 0.245 343 V C 2.635 178.700 176.094 -0.049 0.000 1.045 343 V CA 2.651 64.921 62.300 -0.051 0.000 1.024 343 V CB -0.728 30.949 31.823 -0.243 0.000 0.651 343 V HN 0.616 nan 8.190 nan 0.000 0.449 344 T N -0.025 114.461 114.554 -0.113 0.000 2.708 344 T HA -0.175 4.175 4.350 0.001 0.000 0.266 344 T C 2.135 176.890 174.700 0.092 0.000 1.037 344 T CA 2.167 64.117 62.100 -0.251 0.000 1.146 344 T CB -0.224 68.344 68.868 -0.501 0.000 0.865 344 T HN 0.750 nan 8.240 nan 0.000 0.435 345 S N 0.475 116.248 115.700 0.122 0.000 2.395 345 S HA -0.003 4.467 4.470 0.001 0.000 0.225 345 S C 2.193 176.737 174.600 -0.094 0.000 1.027 345 S CA 1.097 59.238 58.200 -0.098 0.000 0.965 345 S CB -0.586 62.535 63.200 -0.132 0.000 0.812 345 S HN 0.524 nan 8.310 nan 0.000 0.482 346 M N 1.118 120.682 119.600 -0.060 0.000 2.149 346 M HA 0.020 4.500 4.480 0.001 0.000 0.261 346 M C 1.881 178.156 176.300 -0.042 0.000 1.064 346 M CA 1.550 56.777 55.300 -0.121 0.000 1.102 346 M CB -0.359 32.089 32.600 -0.255 0.000 1.369 346 M HN 0.353 nan 8.290 nan 0.000 0.408 347 I N -0.089 120.504 120.570 0.037 0.000 2.252 347 I HA -0.222 3.948 4.170 0.001 0.000 0.245 347 I C 2.564 178.699 176.117 0.030 0.000 1.102 347 I CA 1.107 62.461 61.300 0.090 0.000 1.385 347 I CB -0.594 37.382 38.000 -0.040 0.000 1.064 347 I HN 0.368 nan 8.210 nan 0.000 0.414 348 A N 0.033 122.902 122.820 0.083 0.000 1.933 348 A HA -0.240 4.080 4.320 0.001 0.000 0.218 348 A C 2.330 179.986 177.584 0.120 0.000 1.175 348 A CA 1.634 53.776 52.037 0.175 0.000 0.628 348 A CB -0.536 18.566 19.000 0.171 0.000 0.814 348 A HN 0.429 nan 8.150 nan 0.000 0.444 349 E N -0.795 119.432 120.200 0.046 0.000 2.047 349 E HA -0.139 4.211 4.350 0.001 0.000 0.191 349 E C 1.846 178.530 176.600 0.141 0.000 0.987 349 E CA 1.596 58.033 56.400 0.060 0.000 0.799 349 E CB -0.128 29.571 29.700 -0.001 0.000 0.752 349 E HN 0.522 nan 8.360 nan 0.000 0.449 350 T N -0.306 114.326 114.554 0.131 0.000 3.007 350 T HA -0.068 4.282 4.350 0.001 0.000 0.270 350 T C 1.593 176.450 174.700 0.261 0.000 1.107 350 T CA 1.370 63.553 62.100 0.138 0.000 1.118 350 T CB -0.052 68.876 68.868 0.098 0.000 0.889 350 T HN 0.102 nan 8.240 nan 0.000 0.506 351 T N 0.107 114.806 114.554 0.243 0.000 3.000 351 T HA 0.375 4.725 4.350 0.001 0.000 0.248 351 T C 1.559 176.407 174.700 0.247 0.000 1.034 351 T CA 0.070 62.334 62.100 0.272 0.000 1.060 351 T CB 0.227 69.302 68.868 0.346 0.000 0.983 351 T HN 0.245 nan 8.240 nan 0.000 0.482 352 I N -0.506 120.197 120.570 0.222 0.000 3.393 352 I HA 0.094 4.265 4.170 0.001 0.000 0.250 352 I C 2.155 178.358 176.117 0.144 0.000 1.122 352 I CA 0.262 61.663 61.300 0.169 0.000 1.484 352 I CB -0.091 38.005 38.000 0.161 0.000 1.468 352 I HN -0.070 nan 8.210 nan 0.000 0.461 353 V N 0.360 120.364 119.914 0.150 0.000 2.223 353 V HA -0.237 3.883 4.120 0.001 0.000 0.244 353 V C 0.861 177.060 176.094 0.177 0.000 1.045 353 V CA 1.286 63.668 62.300 0.136 0.000 1.000 353 V CB -0.515 31.378 31.823 0.117 0.000 0.635 353 V HN 0.497 nan 8.190 nan 0.000 0.445 354 W N 1.781 123.097 121.300 0.025 0.000 2.181 354 W HA 0.348 5.008 4.660 0.001 0.000 0.335 354 W C 0.407 176.933 176.519 0.011 0.000 1.310 354 W CA 0.195 57.550 57.345 0.018 0.000 1.226 354 W CB 0.272 29.746 29.460 0.023 0.000 1.155 354 W HN 0.006 nan 8.180 nan 0.000 0.565 355 K N 0.000 120.030 120.400 -0.617 0.000 2.780 355 K HA 0.000 4.320 4.320 0.001 0.000 0.191 355 K CA 0.000 55.875 56.287 -0.687 0.000 0.838 355 K CB 0.000 32.306 32.500 -0.324 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543