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 2glx_1_E DATA FIRST_RESID 2 DATA SEQUENCE NRWGLIGAST IAREWVIGAI RATGGEVVSM MSTSAERGAA YATENGIGKS DATA SEQUENCE VTSVEELVGD PDVDAVYVST TNELHREQTL AAIRAGKHVL CEKPLAMTLE DATA SEQUENCE DAREMVVAAR EAGVVLGTNH HLRNAAAHRA MRDAIAEGRI GRPIAARVFH DATA SEQUENCE AVYLPPHLQG WRLERPEAGG GVILDITVHD ADTLRFVLND DPAEAVAISH DATA SEQUENCE SAGMGKEGVE DGVMGVLRFQ SGVIAQFHDA FTTKFAETGF EVHGTEGSLI DATA SEQUENCE GRNVMTQKPV GTVTLRNAEG ESQLPLDPAN LYETALAAFH SAIEGHGQPS DATA SEQUENCE ATGEDGVWSL ATGLAVVKAA ATGQAAEIET GL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 52.957 53.050 -0.156 0.000 0.885 2 N CB 0.000 38.403 38.487 -0.140 0.000 1.341 3 R N 0.386 120.854 120.500 -0.054 0.000 2.255 3 R HA 0.439 4.778 4.340 -0.001 0.000 0.326 3 R C -1.481 174.796 176.300 -0.038 0.000 0.986 3 R CA -0.229 55.889 56.100 0.029 0.000 0.847 3 R CB 0.888 31.195 30.300 0.011 0.000 1.111 3 R HN 0.059 nan 8.270 nan 0.000 0.452 4 W N 1.300 122.651 121.300 0.085 0.000 2.573 4 W HA 0.537 5.198 4.660 0.001 0.000 0.326 4 W C 0.342 176.913 176.519 0.086 0.000 1.049 4 W CA -0.584 56.822 57.345 0.101 0.000 1.220 4 W CB 2.142 31.663 29.460 0.102 0.000 1.373 4 W HN 0.603 nan 8.180 nan 0.000 0.507 5 G N 3.192 112.163 108.800 0.283 0.000 2.379 5 G HA2 0.613 4.572 3.960 -0.001 0.000 0.327 5 G HA3 0.613 4.572 3.960 -0.001 0.000 0.327 5 G C -1.645 173.412 174.900 0.262 0.000 1.145 5 G CA -0.662 44.567 45.100 0.216 0.000 0.905 5 G HN 0.256 nan 8.290 nan 0.000 0.466 6 L N 2.339 123.684 121.223 0.203 0.000 2.312 6 L HA 0.463 4.802 4.340 -0.001 0.000 0.281 6 L C 0.350 177.251 176.870 0.051 0.000 1.070 6 L CA -0.781 54.158 54.840 0.166 0.000 0.805 6 L CB 1.455 43.607 42.059 0.155 0.000 1.174 6 L HN 0.372 nan 8.230 nan 0.000 0.434 7 I N 2.920 123.478 120.570 -0.020 0.000 2.405 7 I HA 0.594 4.764 4.170 -0.001 0.000 0.280 7 I C 0.297 176.327 176.117 -0.145 0.000 1.027 7 I CA -0.425 60.829 61.300 -0.076 0.000 1.161 7 I CB 1.088 39.043 38.000 -0.075 0.000 1.300 7 I HN 0.691 nan 8.210 nan 0.000 0.463 8 G N 4.416 113.125 108.800 -0.152 0.000 3.305 8 G HA2 0.139 4.099 3.960 -0.001 0.000 0.649 8 G HA3 0.139 4.099 3.960 -0.001 0.000 0.649 8 G C -0.383 174.352 174.900 -0.275 0.000 1.255 8 G CA -0.488 44.497 45.100 -0.192 0.000 1.137 8 G HN 0.861 nan 8.290 nan 0.000 0.535 9 A N 2.128 124.714 122.820 -0.391 0.000 3.037 9 A HA 0.654 4.974 4.320 -0.001 0.000 0.272 9 A C 1.162 178.496 177.584 -0.416 0.000 1.723 9 A CA 0.706 52.251 52.037 -0.820 0.000 1.413 9 A CB -0.658 17.901 19.000 -0.736 0.000 1.112 9 A HN 2.129 nan 8.150 nan 0.000 0.606 10 S N -0.170 115.446 115.700 -0.140 0.000 2.651 10 S HA 0.431 4.901 4.470 -0.001 0.000 0.291 10 S C 1.124 175.865 174.600 0.235 0.000 1.141 10 S CA 0.056 58.306 58.200 0.084 0.000 1.027 10 S CB 1.008 64.251 63.200 0.072 0.000 1.043 10 S HN 0.381 nan 8.310 nan 0.000 0.530 11 T N 1.421 116.103 114.554 0.212 0.000 2.720 11 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 11 T C 1.582 176.381 174.700 0.166 0.000 1.037 11 T CA 1.197 63.413 62.100 0.194 0.000 1.144 11 T CB -0.363 68.629 68.868 0.205 0.000 0.864 11 T HN 0.534 nan 8.240 nan 0.000 0.444 12 I N 1.628 122.311 120.570 0.188 0.000 2.353 12 I HA 0.079 4.248 4.170 -0.001 0.000 0.248 12 I C 2.569 178.768 176.117 0.136 0.000 1.119 12 I CA 0.616 62.019 61.300 0.173 0.000 1.417 12 I CB -1.406 36.711 38.000 0.195 0.000 1.078 12 I HN 0.181 nan 8.210 nan 0.000 0.421 13 A N 0.857 123.818 122.820 0.235 0.000 1.877 13 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 13 A C 2.587 180.233 177.584 0.103 0.000 1.186 13 A CA 1.894 54.063 52.037 0.221 0.000 0.620 13 A CB -0.711 18.500 19.000 0.353 0.000 0.822 13 A HN 0.450 nan 8.150 nan 0.000 0.443 14 R N -0.073 120.513 120.500 0.143 0.000 2.082 14 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 14 R C 2.097 178.298 176.300 -0.163 0.000 1.136 14 R CA 1.977 58.048 56.100 -0.049 0.000 0.935 14 R CB -0.366 29.890 30.300 -0.074 0.000 0.842 14 R HN 0.683 nan 8.270 nan 0.000 0.430 15 E N -1.440 118.648 120.200 -0.186 0.000 2.106 15 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 15 E C 1.524 177.696 176.600 -0.714 0.000 0.984 15 E CA 1.486 57.608 56.400 -0.463 0.000 0.806 15 E CB 0.037 29.473 29.700 -0.440 0.000 0.750 15 E HN 0.519 nan 8.360 nan 0.000 0.458 16 W N -1.255 119.861 121.300 -0.307 0.000 4.011 16 W HA 0.122 4.781 4.660 -0.001 0.000 0.213 16 W C 1.970 178.236 176.519 -0.423 0.000 1.060 16 W CA -0.240 56.819 57.345 -0.477 0.000 1.775 16 W CB 0.196 28.998 29.460 -1.096 0.000 0.793 16 W HN -0.235 nan 8.180 nan 0.000 0.863 17 V N 0.862 120.657 119.914 -0.198 0.000 2.878 17 V HA -0.129 3.991 4.120 -0.001 0.000 0.250 17 V C 1.663 177.576 176.094 -0.302 0.000 1.075 17 V CA 1.191 63.295 62.300 -0.326 0.000 1.096 17 V CB -0.395 31.073 31.823 -0.593 0.000 0.724 17 V HN 0.118 nan 8.190 nan 0.000 0.467 18 I N 1.068 121.530 120.570 -0.180 0.000 2.202 18 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 18 I C 2.613 178.661 176.117 -0.115 0.000 1.091 18 I CA 1.792 63.015 61.300 -0.128 0.000 1.368 18 I CB -0.833 37.132 38.000 -0.059 0.000 1.058 18 I HN 0.396 nan 8.210 nan 0.000 0.410 19 G N 0.261 108.996 108.800 -0.108 0.000 2.462 19 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 19 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 19 G C 1.729 176.601 174.900 -0.047 0.000 1.121 19 G CA 0.948 46.003 45.100 -0.075 0.000 0.758 19 G HN 0.513 nan 8.290 nan 0.000 0.559 20 A N 0.356 123.132 122.820 -0.072 0.000 1.911 20 A HA 0.307 4.627 4.320 -0.001 0.000 0.212 20 A C 2.307 179.832 177.584 -0.099 0.000 1.189 20 A CA 0.567 52.577 52.037 -0.045 0.000 0.639 20 A CB -0.149 18.836 19.000 -0.024 0.000 0.839 20 A HN 0.295 nan 8.150 nan 0.000 0.449 21 I N -0.155 120.288 120.570 -0.211 0.000 2.151 21 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 21 I C 2.703 178.846 176.117 0.043 0.000 1.080 21 I CA 1.677 62.871 61.300 -0.177 0.000 1.339 21 I CB -0.300 37.479 38.000 -0.369 0.000 1.039 21 I HN 0.283 nan 8.210 nan 0.000 0.409 22 R N 0.472 120.977 120.500 0.009 0.000 2.115 22 R HA -0.007 4.333 4.340 -0.001 0.000 0.226 22 R C 2.142 178.473 176.300 0.052 0.000 1.100 22 R CA 1.183 57.309 56.100 0.044 0.000 0.980 22 R CB -0.297 30.012 30.300 0.016 0.000 0.875 22 R HN 0.349 nan 8.270 nan 0.000 0.445 23 A N 0.692 123.536 122.820 0.040 0.000 2.251 23 A HA -0.022 4.297 4.320 -0.001 0.000 0.209 23 A C 1.392 179.019 177.584 0.072 0.000 1.187 23 A CA 0.914 52.978 52.037 0.046 0.000 0.823 23 A CB -0.052 18.970 19.000 0.037 0.000 0.846 23 A HN 0.343 nan 8.150 nan 0.000 0.486 24 T N -4.648 109.972 114.554 0.111 0.000 3.266 24 T HA 0.455 4.804 4.350 -0.001 0.000 0.278 24 T C 0.921 175.754 174.700 0.221 0.000 1.010 24 T CA 0.577 62.779 62.100 0.169 0.000 0.909 24 T CB -0.154 68.828 68.868 0.191 0.000 1.122 24 T HN 1.536 nan 8.240 nan 0.000 0.536 25 G N -0.087 108.798 108.800 0.141 0.000 2.212 25 G HA2 0.098 4.057 3.960 -0.001 0.000 0.255 25 G HA3 0.098 4.057 3.960 -0.001 0.000 0.255 25 G C 0.263 175.201 174.900 0.063 0.000 1.062 25 G CA -0.321 44.831 45.100 0.088 0.000 0.815 25 G HN 1.103 nan 8.290 nan 0.000 0.497 26 G N -1.335 107.555 108.800 0.149 0.000 2.685 26 G HA2 0.814 4.774 3.960 -0.001 0.000 0.298 26 G HA3 0.814 4.774 3.960 -0.001 0.000 0.298 26 G C -0.943 174.065 174.900 0.180 0.000 1.277 26 G CA 0.013 45.228 45.100 0.193 0.000 0.986 26 G HN 0.561 nan 8.290 nan 0.000 0.487 27 E N -1.100 119.238 120.200 0.231 0.000 2.356 27 E HA 0.542 4.892 4.350 -0.001 0.000 0.275 27 E C -1.298 175.449 176.600 0.244 0.000 0.904 27 E CA -0.587 55.919 56.400 0.177 0.000 0.757 27 E CB 2.270 32.036 29.700 0.111 0.000 1.232 27 E HN 0.311 nan 8.360 nan 0.000 0.442 28 V N 4.777 124.798 119.914 0.179 0.000 2.350 28 V HA 0.255 4.375 4.120 -0.001 0.000 0.276 28 V C 0.931 177.110 176.094 0.143 0.000 1.028 28 V CA -0.056 62.361 62.300 0.196 0.000 0.860 28 V CB 0.943 32.850 31.823 0.140 0.000 0.990 28 V HN 0.694 nan 8.190 nan 0.000 0.453 29 V N 1.437 121.437 119.914 0.143 0.000 3.455 29 V HA 0.440 4.559 4.120 -0.001 0.000 0.250 29 V C 0.615 176.760 176.094 0.085 0.000 1.230 29 V CA 0.584 62.943 62.300 0.098 0.000 1.105 29 V CB 0.816 32.688 31.823 0.081 0.000 0.850 29 V HN 0.646 nan 8.190 nan 0.000 0.461 30 S N 0.410 116.170 115.700 0.099 0.000 2.685 30 S HA 0.865 5.334 4.470 -0.001 0.000 0.282 30 S C -1.006 173.653 174.600 0.098 0.000 1.159 30 S CA -0.445 57.805 58.200 0.083 0.000 0.833 30 S CB 1.899 65.137 63.200 0.064 0.000 1.151 30 S HN 0.760 nan 8.310 nan 0.000 0.485 31 M N 2.210 121.854 119.600 0.074 0.000 2.465 31 M HA 0.682 5.161 4.480 -0.001 0.000 0.284 31 M C -1.930 174.379 176.300 0.016 0.000 1.212 31 M CA -0.782 54.553 55.300 0.059 0.000 0.910 31 M CB 1.939 34.585 32.600 0.076 0.000 1.725 31 M HN 0.690 nan 8.290 nan 0.000 0.477 32 M N 3.096 122.687 119.600 -0.015 0.000 2.311 32 M HA 0.740 5.220 4.480 -0.001 0.000 0.325 32 M C -1.439 174.812 176.300 -0.082 0.000 1.061 32 M CA 0.088 55.366 55.300 -0.037 0.000 0.957 32 M CB 1.976 34.561 32.600 -0.025 0.000 1.646 32 M HN 0.729 nan 8.290 nan 0.000 0.434 33 S N 1.201 116.854 115.700 -0.079 0.000 2.638 33 S HA 0.701 5.170 4.470 -0.001 0.000 0.302 33 S C 0.643 175.204 174.600 -0.065 0.000 1.096 33 S CA -0.046 58.096 58.200 -0.097 0.000 0.953 33 S CB 1.360 64.495 63.200 -0.108 0.000 1.107 33 S HN 0.948 nan 8.310 nan 0.000 0.503 34 T N -0.388 114.127 114.554 -0.065 0.000 3.148 34 T HA 0.210 4.560 4.350 -0.001 0.000 0.253 34 T C 0.577 175.256 174.700 -0.035 0.000 1.134 34 T CA 0.215 62.287 62.100 -0.048 0.000 1.051 34 T CB -0.158 68.679 68.868 -0.051 0.000 0.959 34 T HN 0.414 nan 8.240 nan 0.000 0.525 35 S N 0.131 115.810 115.700 -0.035 0.000 2.707 35 S HA 0.681 5.150 4.470 -0.001 0.000 0.312 35 S C 1.338 175.930 174.600 -0.014 0.000 1.116 35 S CA -0.285 57.903 58.200 -0.021 0.000 1.078 35 S CB 0.919 64.108 63.200 -0.017 0.000 0.997 35 S HN 0.349 nan 8.310 nan 0.000 0.477 36 A N 4.030 126.846 122.820 -0.007 0.000 1.903 36 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 36 A C 1.956 179.545 177.584 0.008 0.000 1.191 36 A CA 2.041 54.078 52.037 -0.000 0.000 0.638 36 A CB -0.766 18.235 19.000 0.001 0.000 0.823 36 A HN 0.893 nan 8.150 nan 0.000 0.451 37 E N -0.966 119.239 120.200 0.009 0.000 2.028 37 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 37 E C 2.449 179.065 176.600 0.026 0.000 0.988 37 E CA 0.672 57.081 56.400 0.016 0.000 0.799 37 E CB -0.150 29.557 29.700 0.013 0.000 0.755 37 E HN 0.492 nan 8.360 nan 0.000 0.447 38 R N -0.302 120.213 120.500 0.024 0.000 2.083 38 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 38 R C 2.395 178.731 176.300 0.061 0.000 1.137 38 R CA 1.406 57.531 56.100 0.041 0.000 0.951 38 R CB -0.631 29.682 30.300 0.021 0.000 0.851 38 R HN 0.248 nan 8.270 nan 0.000 0.434 39 G N 0.026 108.839 108.800 0.022 0.000 2.418 39 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 39 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 39 G C 1.491 176.434 174.900 0.072 0.000 1.158 39 G CA 0.893 46.005 45.100 0.019 0.000 0.771 39 G HN 0.460 nan 8.290 nan 0.000 0.545 40 A N 1.044 123.896 122.820 0.053 0.000 1.930 40 A HA 0.349 4.669 4.320 -0.001 0.000 0.217 40 A C 2.798 180.421 177.584 0.065 0.000 1.175 40 A CA 2.075 54.144 52.037 0.053 0.000 0.627 40 A CB -0.703 18.317 19.000 0.033 0.000 0.815 40 A HN 0.750 nan 8.150 nan 0.000 0.443 41 A N -1.603 121.258 122.820 0.069 0.000 1.933 41 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 41 A C 2.133 179.773 177.584 0.093 0.000 1.175 41 A CA 1.619 53.696 52.037 0.066 0.000 0.628 41 A CB -0.772 18.261 19.000 0.056 0.000 0.814 41 A HN 0.673 nan 8.150 nan 0.000 0.444 42 Y N 0.502 120.801 120.300 -0.001 0.000 2.200 42 Y HA -0.057 4.493 4.550 -0.001 0.000 0.290 42 Y C 2.665 178.564 175.900 -0.001 0.000 1.137 42 Y CA 1.112 59.211 58.100 -0.002 0.000 1.163 42 Y CB -0.409 38.053 38.460 0.003 0.000 0.988 42 Y HN 0.318 nan 8.280 nan 0.000 0.518 43 A N -0.820 122.140 122.820 0.233 0.000 1.877 43 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 43 A C 2.235 179.848 177.584 0.049 0.000 1.186 43 A CA 2.361 54.482 52.037 0.140 0.000 0.620 43 A CB -1.319 17.747 19.000 0.110 0.000 0.822 43 A HN 0.479 nan 8.150 nan 0.000 0.443 44 T N -0.245 114.329 114.554 0.033 0.000 2.708 44 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 44 T C 1.909 176.590 174.700 -0.032 0.000 1.037 44 T CA 1.456 63.558 62.100 0.003 0.000 1.146 44 T CB -0.308 68.563 68.868 0.005 0.000 0.865 44 T HN 0.757 nan 8.240 nan 0.000 0.435 45 E N 1.320 121.485 120.200 -0.058 0.000 2.160 45 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 45 E C 1.184 177.694 176.600 -0.151 0.000 0.991 45 E CA 1.020 57.355 56.400 -0.109 0.000 0.810 45 E CB -0.082 29.536 29.700 -0.136 0.000 0.742 45 E HN 0.388 nan 8.360 nan 0.000 0.466 46 N N -0.036 118.562 118.700 -0.170 0.000 2.214 46 N HA 0.083 4.823 4.740 -0.001 0.000 0.214 46 N C 0.230 175.695 175.510 -0.074 0.000 1.132 46 N CA 0.701 53.648 53.050 -0.172 0.000 0.856 46 N CB 1.173 39.493 38.487 -0.279 0.000 1.020 46 N HN 0.287 nan 8.380 nan 0.000 0.509 47 G N 1.729 110.501 108.800 -0.045 0.000 2.338 47 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.296 47 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.296 47 G C -0.160 174.747 174.900 0.011 0.000 1.040 47 G CA 0.133 45.224 45.100 -0.016 0.000 1.004 47 G HN 0.335 nan 8.290 nan 0.000 0.509 48 I N -0.155 120.434 120.570 0.031 0.000 2.441 48 I HA 0.498 4.667 4.170 -0.001 0.000 0.295 48 I C 1.681 177.829 176.117 0.052 0.000 0.994 48 I CA -0.117 61.217 61.300 0.057 0.000 1.144 48 I CB 1.720 39.778 38.000 0.096 0.000 1.314 48 I HN 0.094 nan 8.210 nan 0.000 0.445 49 G N 5.411 114.241 108.800 0.050 0.000 2.421 49 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.217 49 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.217 49 G C 0.492 175.415 174.900 0.040 0.000 1.143 49 G CA 0.516 45.640 45.100 0.040 0.000 0.784 49 G HN 0.521 nan 8.290 nan 0.000 0.541 50 K N -0.201 120.227 120.400 0.048 0.000 2.426 50 K HA 0.555 4.875 4.320 -0.001 0.000 0.251 50 K C -1.136 175.492 176.600 0.048 0.000 0.941 50 K CA -0.623 55.689 56.287 0.042 0.000 0.808 50 K CB 2.444 34.966 32.500 0.037 0.000 1.265 50 K HN 0.145 nan 8.250 nan 0.000 0.432 51 S N 0.031 115.754 115.700 0.038 0.000 2.549 51 S HA 0.740 5.209 4.470 -0.001 0.000 0.280 51 S C -1.041 173.570 174.600 0.020 0.000 1.109 51 S CA -0.739 57.482 58.200 0.034 0.000 0.905 51 S CB 1.808 65.033 63.200 0.040 0.000 1.081 51 S HN 0.270 nan 8.310 nan 0.000 0.477 52 V N 1.729 121.650 119.914 0.010 0.000 2.932 52 V HA 0.598 4.718 4.120 -0.001 0.000 0.307 52 V C 0.409 176.499 176.094 -0.006 0.000 1.147 52 V CA -0.212 62.091 62.300 0.004 0.000 0.951 52 V CB 2.734 34.562 31.823 0.008 0.000 1.031 52 V HN 1.203 nan 8.190 nan 0.000 0.426 53 T N -0.888 113.661 114.554 -0.008 0.000 3.214 53 T HA 0.298 4.648 4.350 -0.001 0.000 0.264 53 T C 0.256 174.946 174.700 -0.017 0.000 1.012 53 T CA 0.139 62.229 62.100 -0.016 0.000 0.901 53 T CB 0.161 69.021 68.868 -0.013 0.000 1.070 53 T HN 0.580 nan 8.240 nan 0.000 0.561 54 S N 0.146 115.837 115.700 -0.014 0.000 2.594 54 S HA 0.483 4.953 4.470 -0.001 0.000 0.296 54 S C 1.142 175.734 174.600 -0.014 0.000 1.124 54 S CA -0.652 57.539 58.200 -0.014 0.000 1.011 54 S CB 1.558 64.752 63.200 -0.010 0.000 1.016 54 S HN 0.023 nan 8.310 nan 0.000 0.485 55 V N 4.635 124.538 119.914 -0.018 0.000 2.250 55 V HA -0.169 3.950 4.120 -0.001 0.000 0.250 55 V C 2.554 178.642 176.094 -0.009 0.000 1.060 55 V CA 2.179 64.469 62.300 -0.016 0.000 1.030 55 V CB -0.741 31.070 31.823 -0.020 0.000 0.643 55 V HN 0.847 nan 8.190 nan 0.000 0.445 56 E N 0.015 120.210 120.200 -0.009 0.000 2.058 56 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 56 E C 2.209 178.806 176.600 -0.004 0.000 0.997 56 E CA 1.396 57.792 56.400 -0.007 0.000 0.801 56 E CB -0.409 29.286 29.700 -0.008 0.000 0.746 56 E HN 0.713 nan 8.360 nan 0.000 0.450 57 E N 0.649 120.847 120.200 -0.003 0.000 2.097 57 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 57 E C 2.293 178.897 176.600 0.006 0.000 1.000 57 E CA 0.847 57.248 56.400 0.001 0.000 0.804 57 E CB -0.248 29.453 29.700 0.001 0.000 0.740 57 E HN 0.127 nan 8.360 nan 0.000 0.454 58 L N 0.329 121.556 121.223 0.007 0.000 2.005 58 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 58 L C 2.378 179.258 176.870 0.017 0.000 1.072 58 L CA 1.121 55.970 54.840 0.016 0.000 0.744 58 L CB -0.130 41.939 42.059 0.017 0.000 0.895 58 L HN -0.052 nan 8.230 nan 0.000 0.433 59 V N -0.739 119.180 119.914 0.009 0.000 2.649 59 V HA 0.043 4.162 4.120 -0.001 0.000 0.248 59 V C 1.909 178.002 176.094 -0.001 0.000 1.054 59 V CA 1.352 63.656 62.300 0.007 0.000 1.073 59 V CB 0.026 31.849 31.823 0.001 0.000 0.699 59 V HN 0.585 nan 8.190 nan 0.000 0.463 60 G N -0.171 108.628 108.800 -0.002 0.000 3.448 60 G HA2 0.032 3.991 3.960 -0.001 0.000 0.261 60 G HA3 0.032 3.991 3.960 -0.001 0.000 0.261 60 G C 0.141 175.040 174.900 -0.002 0.000 1.173 60 G CA 0.022 45.118 45.100 -0.006 0.000 0.835 60 G HN 0.488 nan 8.290 nan 0.000 0.534 61 D N 1.050 121.452 120.400 0.003 0.000 2.312 61 D HA 0.170 4.810 4.640 -0.001 0.000 0.252 61 D C -1.128 175.174 176.300 0.003 0.000 1.150 61 D CA -2.274 51.730 54.000 0.006 0.000 0.870 61 D CB 2.327 43.136 40.800 0.015 0.000 1.153 61 D HN 0.033 nan 8.370 nan 0.000 0.457 62 P HA -0.050 nan 4.420 nan 0.000 0.223 62 P C 0.409 177.708 177.300 -0.001 0.000 1.151 62 P CA 0.562 63.660 63.100 -0.003 0.000 0.787 62 P CB 0.489 32.188 31.700 -0.003 0.000 0.788 63 D N -0.173 120.230 120.400 0.005 0.000 2.312 63 D HA -0.012 4.627 4.640 -0.001 0.000 0.211 63 D C 0.600 176.904 176.300 0.007 0.000 0.964 63 D CA 0.548 54.554 54.000 0.009 0.000 0.877 63 D CB 0.209 41.020 40.800 0.018 0.000 0.924 63 D HN 0.089 nan 8.370 nan 0.000 0.515 64 V N 2.611 122.528 119.914 0.005 0.000 2.432 64 V HA 0.004 4.124 4.120 -0.001 0.000 0.271 64 V C 0.815 176.888 176.094 -0.035 0.000 1.046 64 V CA 0.059 62.358 62.300 -0.003 0.000 0.945 64 V CB 1.651 33.483 31.823 0.015 0.000 0.992 64 V HN -0.049 nan 8.190 nan 0.000 0.471 65 D N 3.342 123.692 120.400 -0.083 0.000 2.338 65 D HA 0.321 4.960 4.640 -0.001 0.000 0.208 65 D C 0.580 176.814 176.300 -0.109 0.000 0.997 65 D CA 0.762 54.713 54.000 -0.081 0.000 0.880 65 D CB 1.033 41.771 40.800 -0.104 0.000 0.980 65 D HN 0.615 nan 8.370 nan 0.000 0.509 66 A N 0.093 122.730 122.820 -0.304 0.000 2.587 66 A HA 0.620 4.939 4.320 -0.001 0.000 0.293 66 A C -1.372 176.092 177.584 -0.202 0.000 1.087 66 A CA -0.553 51.240 52.037 -0.408 0.000 0.692 66 A CB 1.882 20.232 19.000 -1.083 0.000 1.291 66 A HN -0.111 nan 8.150 nan 0.000 0.407 67 V N 1.234 121.167 119.914 0.031 0.000 2.531 67 V HA 0.425 4.545 4.120 -0.001 0.000 0.301 67 V C -1.455 174.899 176.094 0.433 0.000 1.034 67 V CA -0.406 62.033 62.300 0.231 0.000 0.865 67 V CB 1.554 33.444 31.823 0.112 0.000 0.995 67 V HN 0.828 nan 8.190 nan 0.000 0.424 68 Y N 5.341 125.837 120.300 0.326 0.000 2.369 68 Y HA 0.633 5.182 4.550 -0.001 0.000 0.337 68 Y C -0.383 175.535 175.900 0.031 0.000 0.961 68 Y CA -1.082 57.110 58.100 0.153 0.000 1.186 68 Y CB 1.543 40.020 38.460 0.029 0.000 1.139 68 Y HN 0.394 nan 8.280 nan 0.000 0.494 69 V N 6.244 125.894 119.914 -0.439 0.000 2.353 69 V HA 0.232 4.352 4.120 -0.001 0.000 0.264 69 V C 0.213 175.842 176.094 -0.776 0.000 1.049 69 V CA 0.192 62.193 62.300 -0.498 0.000 0.896 69 V CB 0.477 32.096 31.823 -0.340 0.000 1.025 69 V HN 0.871 nan 8.190 nan 0.000 0.475 70 S N 1.244 116.534 115.700 -0.684 0.000 2.751 70 S HA 0.183 4.653 4.470 -0.001 0.000 0.247 70 S C 0.496 174.994 174.600 -0.171 0.000 1.103 70 S CA -0.204 57.736 58.200 -0.434 0.000 1.090 70 S CB 0.102 63.037 63.200 -0.441 0.000 0.928 70 S HN 0.773 nan 8.310 nan 0.000 0.502 71 T N 0.504 114.980 114.554 -0.131 0.000 2.788 71 T HA 0.487 4.836 4.350 -0.001 0.000 0.280 71 T C 0.808 175.409 174.700 -0.165 0.000 0.984 71 T CA -0.006 62.015 62.100 -0.132 0.000 0.972 71 T CB 0.306 69.107 68.868 -0.112 0.000 1.039 71 T HN 0.520 nan 8.240 nan 0.000 0.530 72 T N 0.237 114.548 114.554 -0.405 0.000 2.724 72 T HA 0.063 4.413 4.350 -0.001 0.000 0.324 72 T C 1.062 175.387 174.700 -0.625 0.000 1.071 72 T CA -0.405 61.269 62.100 -0.710 0.000 1.061 72 T CB -0.015 68.344 68.868 -0.849 0.000 0.990 72 T HN 0.571 nan 8.240 nan 0.000 0.543 73 N N 0.849 119.113 118.700 -0.727 0.000 2.354 73 N HA -0.037 4.703 4.740 -0.001 0.000 0.179 73 N C 1.730 176.920 175.510 -0.534 0.000 1.021 73 N CA 1.208 53.740 53.050 -0.863 0.000 0.887 73 N CB -0.373 37.823 38.487 -0.484 0.000 0.974 73 N HN 0.892 nan 8.380 nan 0.000 0.437 74 E N -0.202 119.796 120.200 -0.335 0.000 2.338 74 E HA -0.054 4.296 4.350 -0.001 0.000 0.197 74 E C 0.788 177.301 176.600 -0.146 0.000 1.007 74 E CA 0.654 56.939 56.400 -0.191 0.000 0.849 74 E CB -0.005 29.603 29.700 -0.153 0.000 0.774 74 E HN 0.093 nan 8.360 nan 0.000 0.506 75 L N 0.095 121.219 121.223 -0.165 0.000 2.590 75 L HA 0.145 4.485 4.340 -0.001 0.000 0.227 75 L C 1.683 178.573 176.870 0.033 0.000 1.099 75 L CA 0.796 55.595 54.840 -0.069 0.000 0.872 75 L CB -0.728 41.282 42.059 -0.082 0.000 1.088 75 L HN 0.233 nan 8.230 nan 0.000 0.479 76 H N -0.567 118.442 119.070 -0.102 0.000 2.321 76 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 76 H C 2.238 177.533 175.328 -0.056 0.000 1.087 76 H CA 1.346 57.343 56.048 -0.085 0.000 1.319 76 H CB 0.494 30.209 29.762 -0.078 0.000 1.379 76 H HN 0.188 nan 8.280 nan 0.000 0.501 77 R N 1.462 122.018 120.500 0.094 0.000 2.062 77 R HA -0.143 4.197 4.340 -0.001 0.000 0.231 77 R C 2.367 178.679 176.300 0.019 0.000 1.136 77 R CA 1.926 58.051 56.100 0.042 0.000 0.948 77 R CB -0.125 30.188 30.300 0.021 0.000 0.845 77 R HN 0.579 nan 8.270 nan 0.000 0.430 78 E N 0.525 120.729 120.200 0.006 0.000 2.051 78 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 78 E C 1.958 178.555 176.600 -0.006 0.000 0.991 78 E CA 1.274 57.672 56.400 -0.005 0.000 0.799 78 E CB -0.443 29.248 29.700 -0.014 0.000 0.748 78 E HN 0.528 nan 8.360 nan 0.000 0.449 79 Q N 0.638 120.434 119.800 -0.007 0.000 2.030 79 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 79 Q C 2.614 178.608 176.000 -0.010 0.000 0.986 79 Q CA 2.402 58.197 55.803 -0.014 0.000 0.843 79 Q CB -0.536 28.186 28.738 -0.026 0.000 0.904 79 Q HN 0.561 nan 8.270 nan 0.000 0.420 80 T N -0.288 114.262 114.554 -0.007 0.000 2.833 80 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 80 T C 1.798 176.503 174.700 0.009 0.000 1.054 80 T CA 0.637 62.737 62.100 0.001 0.000 1.135 80 T CB -0.047 68.822 68.868 0.000 0.000 0.869 80 T HN 0.011 nan 8.240 nan 0.000 0.466 81 L N 1.680 122.907 121.223 0.005 0.000 2.027 81 L HA 0.288 4.627 4.340 -0.001 0.000 0.206 81 L C 3.173 180.041 176.870 -0.004 0.000 1.074 81 L CA 1.515 56.356 54.840 0.002 0.000 0.745 81 L CB -1.727 40.332 42.059 0.001 0.000 0.898 81 L HN 0.444 nan 8.230 nan 0.000 0.433 82 A N -0.441 122.376 122.820 -0.006 0.000 1.884 82 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 82 A C 2.483 180.062 177.584 -0.010 0.000 1.197 82 A CA 2.540 54.571 52.037 -0.009 0.000 0.637 82 A CB -1.072 17.922 19.000 -0.010 0.000 0.827 82 A HN 0.436 nan 8.150 nan 0.000 0.450 83 A N -0.599 122.218 122.820 -0.005 0.000 1.898 83 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 83 A C 2.145 179.719 177.584 -0.016 0.000 1.181 83 A CA 1.506 53.541 52.037 -0.004 0.000 0.620 83 A CB -0.600 18.408 19.000 0.013 0.000 0.819 83 A HN 0.506 nan 8.150 nan 0.000 0.442 84 I N -0.962 119.600 120.570 -0.012 0.000 2.361 84 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 84 I C 2.791 178.887 176.117 -0.035 0.000 1.133 84 I CA 1.070 62.354 61.300 -0.027 0.000 1.413 84 I CB -0.254 37.739 38.000 -0.011 0.000 1.073 84 I HN 0.310 nan 8.210 nan 0.000 0.424 85 R N 0.626 121.111 120.500 -0.024 0.000 2.080 85 R HA -0.163 4.177 4.340 -0.001 0.000 0.236 85 R C 2.277 178.558 176.300 -0.031 0.000 1.137 85 R CA 1.648 57.733 56.100 -0.025 0.000 0.943 85 R CB -0.540 29.749 30.300 -0.018 0.000 0.846 85 R HN 0.344 nan 8.270 nan 0.000 0.431 86 A N 0.088 122.891 122.820 -0.029 0.000 2.272 86 A HA -0.033 4.286 4.320 -0.001 0.000 0.213 86 A C 1.356 178.910 177.584 -0.050 0.000 1.183 86 A CA 1.288 53.306 52.037 -0.033 0.000 0.719 86 A CB -0.652 18.333 19.000 -0.025 0.000 0.771 86 A HN 0.614 nan 8.150 nan 0.000 0.484 87 G N -1.336 107.425 108.800 -0.066 0.000 2.160 87 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.251 87 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.251 87 G C -0.025 174.781 174.900 -0.157 0.000 1.008 87 G CA 0.473 45.510 45.100 -0.105 0.000 0.724 87 G HN 0.436 nan 8.290 nan 0.000 0.514 88 K N 0.914 121.242 120.400 -0.120 0.000 2.143 88 K HA 0.397 4.716 4.320 -0.001 0.000 0.272 88 K C 0.661 177.181 176.600 -0.133 0.000 1.001 88 K CA -0.732 55.483 56.287 -0.120 0.000 0.915 88 K CB 0.559 33.034 32.500 -0.041 0.000 1.047 88 K HN 0.454 nan 8.250 nan 0.000 0.458 89 H N 0.592 119.653 119.070 -0.014 0.000 2.790 89 H HA 0.115 4.671 4.556 -0.001 0.000 0.358 89 H C -0.119 175.289 175.328 0.134 0.000 1.103 89 H CA 0.051 56.139 56.048 0.066 0.000 1.426 89 H CB 0.629 30.434 29.762 0.072 0.000 1.424 89 H HN 0.061 nan 8.280 nan 0.000 0.599 90 V N 4.462 124.594 119.914 0.363 0.000 2.487 90 V HA 0.068 4.187 4.120 -0.001 0.000 0.298 90 V C -0.193 176.145 176.094 0.406 0.000 1.028 90 V CA -0.826 61.656 62.300 0.304 0.000 0.860 90 V CB 2.016 33.938 31.823 0.166 0.000 0.991 90 V HN 0.371 nan 8.190 nan 0.000 0.427 91 L N 5.835 127.221 121.223 0.272 0.000 2.264 91 L HA 0.589 4.929 4.340 -0.001 0.000 0.287 91 L C -0.315 176.658 176.870 0.171 0.000 1.039 91 L CA 0.094 55.009 54.840 0.125 0.000 0.829 91 L CB 0.650 42.597 42.059 -0.187 0.000 1.211 91 L HN 0.870 nan 8.230 nan 0.000 0.427 92 C N 4.869 124.209 119.300 0.066 0.000 2.376 92 C HA 0.601 5.061 4.460 -0.001 0.000 0.335 92 C C 0.507 175.400 174.990 -0.161 0.000 1.229 92 C CA -0.638 58.308 59.018 -0.120 0.000 1.867 92 C CB 0.839 28.495 27.740 -0.141 0.000 2.319 92 C HN 0.837 nan 8.230 nan 0.000 0.515 93 E N 2.286 122.270 120.200 -0.360 0.000 2.391 93 E HA 0.289 4.638 4.350 -0.001 0.000 0.255 93 E C -0.260 176.275 176.600 -0.109 0.000 1.187 93 E CA 0.012 56.311 56.400 -0.168 0.000 0.941 93 E CB 0.880 30.492 29.700 -0.147 0.000 1.010 93 E HN 0.736 nan 8.360 nan 0.000 0.458 94 K N 1.014 121.394 120.400 -0.034 0.000 2.098 94 K HA 0.433 4.752 4.320 -0.001 0.000 0.257 94 K C -2.402 174.268 176.600 0.117 0.000 0.999 94 K CA -1.820 54.435 56.287 -0.054 0.000 0.924 94 K CB -0.658 31.642 32.500 -0.333 0.000 1.028 94 K HN 0.109 nan 8.250 nan 0.000 0.466 95 P HA 0.010 nan 4.420 nan 0.000 0.272 95 P C 0.527 177.925 177.300 0.164 0.000 1.223 95 P CA -0.397 62.747 63.100 0.073 0.000 0.784 95 P CB 0.753 32.483 31.700 0.050 0.000 0.923 96 L N 0.488 121.785 121.223 0.122 0.000 2.042 96 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 96 L C 1.144 178.122 176.870 0.180 0.000 1.076 96 L CA 2.164 57.083 54.840 0.132 0.000 0.749 96 L CB -0.328 41.786 42.059 0.092 0.000 0.893 96 L HN 0.583 nan 8.230 nan 0.000 0.432 97 A N -2.971 119.912 122.820 0.105 0.000 2.594 97 A HA 0.408 4.728 4.320 -0.001 0.000 0.307 97 A C 0.200 177.783 177.584 -0.001 0.000 1.203 97 A CA -0.562 51.506 52.037 0.051 0.000 0.644 97 A CB 0.647 19.672 19.000 0.040 0.000 1.349 97 A HN -0.036 nan 8.150 nan 0.000 0.510 98 M N 0.519 120.104 119.600 -0.025 0.000 2.501 98 M HA 0.134 4.614 4.480 -0.001 0.000 0.261 98 M C 0.838 177.129 176.300 -0.016 0.000 1.129 98 M CA 1.640 56.923 55.300 -0.029 0.000 1.126 98 M CB -0.513 32.061 32.600 -0.043 0.000 1.359 98 M HN 0.970 nan 8.290 nan 0.000 0.471 99 T N -2.832 111.714 114.554 -0.013 0.000 2.883 99 T HA 0.556 4.906 4.350 -0.001 0.000 0.296 99 T C 0.740 175.430 174.700 -0.017 0.000 1.117 99 T CA -0.805 61.286 62.100 -0.016 0.000 1.006 99 T CB 1.904 70.761 68.868 -0.018 0.000 1.191 99 T HN 0.073 nan 8.240 nan 0.000 0.508 100 L N 0.549 121.754 121.223 -0.029 0.000 2.156 100 L HA 0.054 4.393 4.340 -0.001 0.000 0.208 100 L C 2.906 179.754 176.870 -0.037 0.000 1.095 100 L CA 1.086 55.901 54.840 -0.042 0.000 0.770 100 L CB -0.419 41.599 42.059 -0.068 0.000 0.914 100 L HN 0.830 nan 8.230 nan 0.000 0.439 101 E N 0.361 120.543 120.200 -0.030 0.000 2.021 101 E HA -0.260 4.089 4.350 -0.001 0.000 0.200 101 E C 1.712 178.302 176.600 -0.016 0.000 1.015 101 E CA 1.846 58.232 56.400 -0.025 0.000 0.824 101 E CB -0.023 29.664 29.700 -0.021 0.000 0.762 101 E HN 0.431 nan 8.360 nan 0.000 0.454 102 D N 0.103 120.496 120.400 -0.012 0.000 2.127 102 D HA -0.213 4.426 4.640 -0.001 0.000 0.190 102 D C 1.779 178.082 176.300 0.005 0.000 1.000 102 D CA 1.781 55.780 54.000 -0.003 0.000 0.839 102 D CB -0.439 40.361 40.800 -0.001 0.000 0.955 102 D HN 0.240 nan 8.370 nan 0.000 0.446 103 A N 0.395 123.219 122.820 0.007 0.000 1.930 103 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 103 A C 2.166 179.757 177.584 0.012 0.000 1.175 103 A CA 1.300 53.348 52.037 0.019 0.000 0.627 103 A CB -0.357 18.658 19.000 0.025 0.000 0.815 103 A HN 0.100 nan 8.150 nan 0.000 0.443 104 R N -0.713 119.783 120.500 -0.007 0.000 2.073 104 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 104 R C 2.265 178.564 176.300 -0.001 0.000 1.134 104 R CA 1.434 57.526 56.100 -0.012 0.000 0.952 104 R CB -0.357 29.924 30.300 -0.032 0.000 0.850 104 R HN 0.739 nan 8.270 nan 0.000 0.433 105 E N 0.703 120.901 120.200 -0.002 0.000 2.065 105 E HA -0.275 4.075 4.350 -0.001 0.000 0.201 105 E C 2.022 178.628 176.600 0.009 0.000 1.016 105 E CA 1.883 58.283 56.400 0.001 0.000 0.818 105 E CB -0.045 29.654 29.700 -0.001 0.000 0.749 105 E HN 0.241 nan 8.360 nan 0.000 0.453 106 M N -0.198 119.411 119.600 0.015 0.000 2.106 106 M HA -0.231 4.248 4.480 -0.001 0.000 0.259 106 M C 2.321 178.640 176.300 0.031 0.000 1.068 106 M CA 1.370 56.685 55.300 0.025 0.000 1.100 106 M CB -0.222 32.398 32.600 0.034 0.000 1.351 106 M HN 0.064 nan 8.290 nan 0.000 0.404 107 V N -0.085 119.849 119.914 0.033 0.000 2.295 107 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 107 V C 2.435 178.547 176.094 0.030 0.000 1.049 107 V CA 1.896 64.221 62.300 0.040 0.000 1.024 107 V CB -0.935 30.913 31.823 0.042 0.000 0.648 107 V HN 0.542 nan 8.190 nan 0.000 0.447 108 V N -0.113 119.812 119.914 0.018 0.000 2.295 108 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 108 V C 2.517 178.616 176.094 0.009 0.000 1.049 108 V CA 2.092 64.399 62.300 0.012 0.000 1.024 108 V CB -1.425 30.401 31.823 0.005 0.000 0.648 108 V HN 0.391 nan 8.190 nan 0.000 0.447 109 A N 1.025 123.850 122.820 0.008 0.000 1.903 109 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 109 A C 2.589 180.174 177.584 0.002 0.000 1.191 109 A CA 3.363 55.401 52.037 0.003 0.000 0.638 109 A CB -1.433 17.569 19.000 0.003 0.000 0.823 109 A HN 1.181 nan 8.150 nan 0.000 0.451 110 A N -0.703 122.125 122.820 0.014 0.000 1.908 110 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 110 A C 2.290 179.879 177.584 0.007 0.000 1.181 110 A CA 1.889 53.935 52.037 0.015 0.000 0.627 110 A CB -0.506 18.520 19.000 0.045 0.000 0.818 110 A HN 0.593 nan 8.150 nan 0.000 0.445 111 R N -0.332 120.176 120.500 0.013 0.000 2.062 111 R HA -0.113 4.227 4.340 -0.001 0.000 0.229 111 R C 2.008 178.308 176.300 0.000 0.000 1.128 111 R CA 1.650 57.757 56.100 0.011 0.000 0.960 111 R CB -0.286 30.024 30.300 0.017 0.000 0.855 111 R HN 0.657 nan 8.270 nan 0.000 0.432 112 E N -0.256 119.943 120.200 -0.002 0.000 2.106 112 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 112 E C 1.629 178.220 176.600 -0.015 0.000 0.984 112 E CA 1.163 57.559 56.400 -0.007 0.000 0.806 112 E CB 0.016 29.713 29.700 -0.006 0.000 0.750 112 E HN 0.452 nan 8.360 nan 0.000 0.458 113 A N -0.095 122.712 122.820 -0.022 0.000 2.208 113 A HA 0.224 4.544 4.320 -0.001 0.000 0.209 113 A C 1.737 179.290 177.584 -0.051 0.000 1.161 113 A CA 0.832 52.847 52.037 -0.037 0.000 0.782 113 A CB -0.204 18.770 19.000 -0.044 0.000 0.816 113 A HN 0.337 nan 8.150 nan 0.000 0.477 114 G N -0.805 107.972 108.800 -0.038 0.000 2.143 114 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.248 114 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.248 114 G C 0.437 175.301 174.900 -0.060 0.000 0.991 114 G CA 0.740 45.818 45.100 -0.037 0.000 0.689 114 G HN 1.737 nan 8.290 nan 0.000 0.522 115 V N -2.007 117.852 119.914 -0.092 0.000 2.837 115 V HA 0.867 4.987 4.120 -0.001 0.000 0.310 115 V C 1.046 177.160 176.094 0.033 0.000 1.059 115 V CA -0.562 61.634 62.300 -0.173 0.000 1.004 115 V CB 1.840 33.489 31.823 -0.290 0.000 1.045 115 V HN 1.424 nan 8.190 nan 0.000 0.465 116 V N 4.471 124.546 119.914 0.269 0.000 2.567 116 V HA 0.728 4.847 4.120 -0.001 0.000 0.289 116 V C -0.503 175.718 176.094 0.212 0.000 1.049 116 V CA -0.397 61.998 62.300 0.159 0.000 0.969 116 V CB 1.167 32.951 31.823 -0.066 0.000 0.995 116 V HN 1.144 nan 8.190 nan 0.000 0.471 117 L N 6.629 127.964 121.223 0.186 0.000 2.406 117 L HA 0.973 5.312 4.340 -0.001 0.000 0.272 117 L C 0.013 177.061 176.870 0.297 0.000 0.980 117 L CA 0.460 55.456 54.840 0.260 0.000 0.831 117 L CB 1.455 43.609 42.059 0.158 0.000 1.253 117 L HN 0.901 nan 8.230 nan 0.000 0.406 118 G N 2.044 111.114 108.800 0.450 0.000 2.511 118 G HA2 0.676 4.636 3.960 -0.001 0.000 0.318 118 G HA3 0.676 4.636 3.960 -0.001 0.000 0.318 118 G C -1.182 173.852 174.900 0.222 0.000 1.210 118 G CA -0.558 44.764 45.100 0.370 0.000 0.969 118 G HN 0.527 nan 8.290 nan 0.000 0.484 119 T N 0.125 114.779 114.554 0.167 0.000 2.823 119 T HA 0.273 4.623 4.350 -0.001 0.000 0.279 119 T C 0.331 175.054 174.700 0.038 0.000 0.998 119 T CA -0.613 61.528 62.100 0.067 0.000 0.994 119 T CB 1.403 70.315 68.868 0.072 0.000 0.960 119 T HN 0.523 nan 8.240 nan 0.000 0.448 120 N N 2.490 121.185 118.700 -0.008 0.000 3.124 120 N HA -0.013 4.726 4.740 -0.001 0.000 0.284 120 N C -0.584 174.939 175.510 0.023 0.000 1.209 120 N CA -0.324 52.750 53.050 0.041 0.000 1.149 120 N CB 0.030 38.596 38.487 0.131 0.000 1.434 120 N HN 0.510 nan 8.380 nan 0.000 0.529 121 H N 1.750 120.934 119.070 0.190 0.000 2.864 121 H HA 0.024 4.580 4.556 -0.000 0.000 0.281 121 H C 0.920 176.280 175.328 0.054 0.000 1.093 121 H CA 0.111 56.299 56.048 0.234 0.000 1.453 121 H CB 0.668 30.503 29.762 0.121 0.000 1.462 121 H HN 0.672 nan 8.280 nan 0.000 0.480 122 H N 0.970 119.989 119.070 -0.086 0.000 2.465 122 H HA 0.091 4.647 4.556 -0.001 0.000 0.289 122 H C 1.697 176.798 175.328 -0.377 0.000 1.022 122 H CA 0.040 55.852 56.048 -0.394 0.000 1.340 122 H CB 0.439 29.748 29.762 -0.755 0.000 1.437 122 H HN 0.382 nan 8.280 nan 0.000 0.539 123 L N 1.382 122.111 121.223 -0.823 0.000 2.093 123 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 123 L C 2.679 179.286 176.870 -0.438 0.000 1.085 123 L CA 1.319 55.731 54.840 -0.713 0.000 0.755 123 L CB -0.264 41.333 42.059 -0.770 0.000 0.904 123 L HN 0.419 nan 8.230 nan 0.000 0.435 124 R N -0.293 119.879 120.500 -0.547 0.000 2.293 124 R HA -0.140 4.200 4.340 -0.001 0.000 0.219 124 R C 1.270 177.145 176.300 -0.708 0.000 1.091 124 R CA 1.665 57.275 56.100 -0.817 0.000 1.004 124 R CB -0.707 28.901 30.300 -1.154 0.000 0.865 124 R HN 0.381 nan 8.270 nan 0.000 0.469 125 N N 0.844 119.281 118.700 -0.440 0.000 2.463 125 N HA 0.069 4.809 4.740 -0.001 0.000 0.181 125 N C -0.032 175.344 175.510 -0.224 0.000 1.078 125 N CA 0.517 53.388 53.050 -0.299 0.000 0.902 125 N CB 0.357 38.685 38.487 -0.266 0.000 0.970 125 N HN 0.344 nan 8.380 nan 0.000 0.451 126 A N 0.562 123.250 122.820 -0.221 0.000 2.477 126 A HA 0.485 4.805 4.320 -0.001 0.000 0.246 126 A C 1.510 179.004 177.584 -0.149 0.000 1.078 126 A CA 0.084 52.010 52.037 -0.185 0.000 0.770 126 A CB 0.193 19.071 19.000 -0.203 0.000 1.011 126 A HN 0.281 nan 8.150 nan 0.000 0.494 127 A N 2.820 125.562 122.820 -0.130 0.000 1.927 127 A HA -0.027 4.293 4.320 -0.001 0.000 0.220 127 A C 2.410 179.916 177.584 -0.131 0.000 1.185 127 A CA 2.760 54.737 52.037 -0.100 0.000 0.639 127 A CB -1.079 17.871 19.000 -0.083 0.000 0.820 127 A HN 1.802 nan 8.150 nan 0.000 0.451 128 A N -1.520 121.162 122.820 -0.231 0.000 1.908 128 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 128 A C 2.077 179.452 177.584 -0.350 0.000 1.181 128 A CA 1.783 53.626 52.037 -0.323 0.000 0.627 128 A CB -0.783 17.932 19.000 -0.475 0.000 0.818 128 A HN 0.691 nan 8.150 nan 0.000 0.445 129 H N -0.683 118.290 119.070 -0.163 0.000 2.431 129 H HA 0.070 4.626 4.556 -0.001 0.000 0.295 129 H C 2.314 177.667 175.328 0.041 0.000 1.038 129 H CA 1.219 57.168 56.048 -0.164 0.000 1.360 129 H CB -0.197 29.402 29.762 -0.272 0.000 1.433 129 H HN 0.523 nan 8.280 nan 0.000 0.536 130 R N 0.808 121.423 120.500 0.191 0.000 2.091 130 R HA -0.085 4.254 4.340 -0.001 0.000 0.238 130 R C 2.507 178.838 176.300 0.052 0.000 1.136 130 R CA 1.188 57.410 56.100 0.204 0.000 0.959 130 R CB -0.319 30.058 30.300 0.129 0.000 0.856 130 R HN 0.189 nan 8.270 nan 0.000 0.437 131 A N 1.463 124.282 122.820 -0.003 0.000 1.865 131 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 131 A C 2.269 179.832 177.584 -0.036 0.000 1.191 131 A CA 1.680 53.699 52.037 -0.031 0.000 0.623 131 A CB -0.533 18.436 19.000 -0.052 0.000 0.826 131 A HN 0.200 nan 8.150 nan 0.000 0.444 132 M N -1.453 118.125 119.600 -0.038 0.000 2.065 132 M HA -0.200 4.280 4.480 -0.001 0.000 0.259 132 M C 2.433 178.700 176.300 -0.054 0.000 1.069 132 M CA 2.140 57.421 55.300 -0.030 0.000 1.110 132 M CB -0.443 32.154 32.600 -0.005 0.000 1.328 132 M HN 0.567 nan 8.290 nan 0.000 0.405 133 R N 0.637 121.089 120.500 -0.079 0.000 2.113 133 R HA -0.227 4.113 4.340 -0.001 0.000 0.244 133 R C 1.475 177.682 176.300 -0.154 0.000 1.142 133 R CA 2.410 58.394 56.100 -0.194 0.000 0.953 133 R CB -0.296 29.764 30.300 -0.400 0.000 0.860 133 R HN 0.337 nan 8.270 nan 0.000 0.438 134 D N -0.044 120.295 120.400 -0.102 0.000 2.103 134 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 134 D C 1.820 178.081 176.300 -0.066 0.000 0.978 134 D CA 1.534 55.486 54.000 -0.079 0.000 0.829 134 D CB -0.409 40.361 40.800 -0.049 0.000 0.981 134 D HN 0.420 nan 8.370 nan 0.000 0.464 135 A N 0.725 123.512 122.820 -0.055 0.000 1.940 135 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 135 A C 2.347 179.900 177.584 -0.052 0.000 1.176 135 A CA 0.963 52.972 52.037 -0.046 0.000 0.631 135 A CB -0.706 18.272 19.000 -0.037 0.000 0.814 135 A HN 0.203 nan 8.150 nan 0.000 0.446 136 I N -0.517 120.013 120.570 -0.066 0.000 2.202 136 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 136 I C 2.970 179.044 176.117 -0.071 0.000 1.091 136 I CA 0.975 62.233 61.300 -0.070 0.000 1.368 136 I CB -0.384 37.564 38.000 -0.086 0.000 1.058 136 I HN 0.345 nan 8.210 nan 0.000 0.410 137 A N 0.376 123.146 122.820 -0.084 0.000 1.978 137 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 137 A C 1.951 179.501 177.584 -0.057 0.000 1.170 137 A CA 1.619 53.609 52.037 -0.078 0.000 0.636 137 A CB -0.616 18.328 19.000 -0.094 0.000 0.810 137 A HN 0.477 nan 8.150 nan 0.000 0.448 138 E N -1.254 118.916 120.200 -0.050 0.000 2.463 138 E HA 0.288 4.638 4.350 -0.001 0.000 0.191 138 E C 1.110 177.691 176.600 -0.033 0.000 1.083 138 E CA 0.255 56.632 56.400 -0.038 0.000 0.872 138 E CB -0.308 29.372 29.700 -0.034 0.000 0.966 138 E HN 0.725 nan 8.360 nan 0.000 0.491 139 G N 1.693 110.472 108.800 -0.036 0.000 2.168 139 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.263 139 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.263 139 G C 1.012 175.897 174.900 -0.025 0.000 0.977 139 G CA 0.640 45.723 45.100 -0.029 0.000 0.659 139 G HN 0.311 nan 8.290 nan 0.000 0.533 140 R N 0.349 120.832 120.500 -0.028 0.000 2.285 140 R HA 0.208 4.548 4.340 -0.001 0.000 0.213 140 R C 2.205 178.493 176.300 -0.020 0.000 1.068 140 R CA 1.514 57.600 56.100 -0.022 0.000 1.004 140 R CB -0.209 30.076 30.300 -0.024 0.000 0.873 140 R HN 0.864 nan 8.270 nan 0.000 0.467 141 I N -4.168 116.387 120.570 -0.025 0.000 3.833 141 I HA 0.458 4.628 4.170 -0.001 0.000 0.328 141 I C 0.696 176.803 176.117 -0.016 0.000 1.554 141 I CA -0.145 61.144 61.300 -0.020 0.000 1.116 141 I CB 0.547 38.529 38.000 -0.030 0.000 1.182 141 I HN 0.136 nan 8.210 nan 0.000 0.459 142 G N 2.829 111.618 108.800 -0.017 0.000 2.611 142 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.301 142 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.301 142 G C 0.080 174.967 174.900 -0.020 0.000 1.233 142 G CA 0.558 45.649 45.100 -0.015 0.000 0.993 142 G HN 0.765 nan 8.290 nan 0.000 0.553 143 R N 1.645 122.136 120.500 -0.015 0.000 2.265 143 R HA 0.536 4.875 4.340 -0.001 0.000 0.319 143 R C -2.500 173.787 176.300 -0.020 0.000 1.006 143 R CA -1.589 54.500 56.100 -0.019 0.000 0.880 143 R CB 1.134 31.427 30.300 -0.012 0.000 1.077 143 R HN 0.298 nan 8.270 nan 0.000 0.454 144 P HA 0.056 nan 4.420 nan 0.000 0.271 144 P C -0.263 177.022 177.300 -0.025 0.000 1.216 144 P CA 0.150 63.224 63.100 -0.044 0.000 0.771 144 P CB 0.774 32.427 31.700 -0.078 0.000 0.864 145 I N 1.107 121.672 120.570 -0.008 0.000 3.812 145 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 145 I C 0.587 176.713 176.117 0.015 0.000 1.206 145 I CA 0.284 61.590 61.300 0.011 0.000 1.370 145 I CB 0.350 38.367 38.000 0.029 0.000 1.328 145 I HN 0.284 nan 8.210 nan 0.000 0.453 146 A N 1.042 123.875 122.820 0.021 0.000 2.513 146 A HA 0.833 5.152 4.320 -0.001 0.000 0.296 146 A C -1.229 176.360 177.584 0.009 0.000 1.052 146 A CA -0.320 51.736 52.037 0.032 0.000 0.714 146 A CB 1.020 20.059 19.000 0.065 0.000 1.279 146 A HN 0.109 nan 8.150 nan 0.000 0.397 147 A N 1.832 124.611 122.820 -0.070 0.000 2.354 147 A HA 0.965 5.285 4.320 -0.001 0.000 0.321 147 A C -0.201 177.262 177.584 -0.201 0.000 1.125 147 A CA -0.762 51.155 52.037 -0.200 0.000 0.799 147 A CB 1.182 19.972 19.000 -0.349 0.000 1.293 147 A HN 0.845 nan 8.150 nan 0.000 0.452 148 R N 0.218 120.502 120.500 -0.360 0.000 2.574 148 R HA 0.588 4.927 4.340 -0.001 0.000 0.288 148 R C -1.789 174.022 176.300 -0.815 0.000 1.004 148 R CA -0.611 55.218 56.100 -0.451 0.000 0.895 148 R CB 2.345 32.452 30.300 -0.321 0.000 1.191 148 R HN 0.409 nan 8.270 nan 0.000 0.444 149 V N 3.605 123.103 119.914 -0.693 0.000 2.540 149 V HA 0.526 4.646 4.120 -0.001 0.000 0.302 149 V C -1.122 174.721 176.094 -0.419 0.000 1.035 149 V CA -0.729 61.257 62.300 -0.523 0.000 0.873 149 V CB 1.530 33.270 31.823 -0.139 0.000 0.992 149 V HN 0.538 nan 8.190 nan 0.000 0.428 150 F N 3.223 123.265 119.950 0.153 0.000 2.430 150 F HA 0.464 4.991 4.527 -0.001 0.000 0.362 150 F C 0.377 176.277 175.800 0.167 0.000 1.103 150 F CA -0.763 57.331 58.000 0.157 0.000 1.045 150 F CB 0.783 39.859 39.000 0.126 0.000 1.276 150 F HN 0.600 nan 8.300 nan 0.000 0.444 151 H N 1.469 120.656 119.070 0.194 0.000 2.674 151 H HA 0.626 5.182 4.556 -0.001 0.000 0.235 151 H C -0.427 174.899 175.328 -0.003 0.000 1.330 151 H CA -0.369 55.748 56.048 0.115 0.000 1.052 151 H CB 0.444 30.279 29.762 0.122 0.000 1.954 151 H HN 0.627 nan 8.280 nan 0.000 0.566 152 A N 2.009 124.860 122.820 0.050 0.000 2.316 152 A HA 0.484 4.803 4.320 -0.001 0.000 0.311 152 A C 0.031 177.649 177.584 0.056 0.000 1.339 152 A CA -0.370 51.592 52.037 -0.126 0.000 0.960 152 A CB -0.250 18.485 19.000 -0.441 0.000 1.152 152 A HN 0.298 nan 8.150 nan 0.000 0.547 153 V N 0.207 120.185 119.914 0.107 0.000 3.158 153 V HA 0.681 4.801 4.120 -0.001 0.000 0.315 153 V C -0.625 175.586 176.094 0.196 0.000 1.148 153 V CA -1.153 61.243 62.300 0.160 0.000 1.042 153 V CB 1.383 33.329 31.823 0.204 0.000 1.101 153 V HN 0.666 nan 8.190 nan 0.000 0.448 154 Y N 1.761 122.083 120.300 0.036 0.000 2.367 154 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 154 Y C -0.237 175.668 175.900 0.008 0.000 0.979 154 Y CA -1.315 56.794 58.100 0.015 0.000 1.161 154 Y CB 1.405 39.826 38.460 -0.065 0.000 1.155 154 Y HN 0.769 nan 8.280 nan 0.000 0.503 155 L N 10.463 131.355 121.223 -0.553 0.000 2.565 155 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 155 L C -2.224 174.113 176.870 -0.889 0.000 1.137 155 L CA -1.953 52.494 54.840 -0.655 0.000 0.915 155 L CB -0.328 41.241 42.059 -0.817 0.000 1.232 155 L HN 0.486 nan 8.230 nan 0.000 0.473 156 P HA 0.129 nan 4.420 nan 0.000 0.270 156 P C -2.295 174.795 177.300 -0.350 0.000 1.223 156 P CA -1.319 61.577 63.100 -0.339 0.000 0.785 156 P CB 0.001 31.642 31.700 -0.099 0.000 0.923 157 P HA -0.199 nan 4.420 nan 0.000 0.217 157 P C 1.504 178.749 177.300 -0.092 0.000 1.148 157 P CA 1.694 64.748 63.100 -0.076 0.000 0.828 157 P CB -0.662 31.066 31.700 0.047 0.000 0.783 158 H N -1.017 118.003 119.070 -0.082 0.000 2.524 158 H HA 0.083 4.639 4.556 -0.001 0.000 0.282 158 H C 1.284 176.550 175.328 -0.103 0.000 1.016 158 H CA 0.729 56.737 56.048 -0.067 0.000 1.270 158 H CB -0.822 28.919 29.762 -0.036 0.000 1.394 158 H HN 0.199 nan 8.280 nan 0.000 0.568 159 L N 0.605 121.452 121.223 -0.627 0.000 2.667 159 L HA 0.145 4.484 4.340 -0.001 0.000 0.232 159 L C 1.044 177.591 176.870 -0.539 0.000 1.138 159 L CA 0.056 54.559 54.840 -0.563 0.000 0.921 159 L CB 0.295 41.965 42.059 -0.648 0.000 1.180 159 L HN 0.086 nan 8.230 nan 0.000 0.487 160 Q N 0.457 120.007 119.800 -0.417 0.000 2.642 160 Q HA 0.138 4.477 4.340 -0.001 0.000 0.319 160 Q C 0.976 176.809 176.000 -0.278 0.000 1.030 160 Q CA -0.122 55.448 55.803 -0.388 0.000 0.943 160 Q CB 0.469 29.033 28.738 -0.291 0.000 1.323 160 Q HN 0.485 nan 8.270 nan 0.000 0.419 161 G N 0.195 108.811 108.800 -0.306 0.000 2.930 161 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.209 161 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.209 161 G C 0.738 175.557 174.900 -0.134 0.000 2.018 161 G CA -0.037 44.972 45.100 -0.151 0.000 0.751 161 G HN 0.618 nan 8.290 nan 0.000 0.770 162 W N 1.218 122.473 121.300 -0.075 0.000 2.341 162 W HA -0.052 4.608 4.660 0.000 0.000 0.283 162 W C 1.805 178.290 176.519 -0.057 0.000 1.215 162 W CA 0.758 58.069 57.345 -0.058 0.000 1.211 162 W CB -0.578 28.851 29.460 -0.051 0.000 1.131 162 W HN 0.223 nan 8.180 nan 0.000 0.552 163 R N 0.185 120.342 120.500 -0.572 0.000 2.152 163 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 163 R C 1.736 177.947 176.300 -0.148 0.000 1.117 163 R CA 1.052 56.846 56.100 -0.511 0.000 0.981 163 R CB -0.286 29.438 30.300 -0.960 0.000 0.870 163 R HN 0.098 nan 8.270 nan 0.000 0.451 164 L N 0.517 121.641 121.223 -0.164 0.000 2.628 164 L HA 0.183 4.522 4.340 -0.001 0.000 0.229 164 L C -0.341 176.536 176.870 0.012 0.000 1.137 164 L CA 0.902 55.708 54.840 -0.057 0.000 0.909 164 L CB -0.293 41.696 42.059 -0.116 0.000 1.137 164 L HN 0.065 nan 8.230 nan 0.000 0.470 165 E N -1.410 118.818 120.200 0.047 0.000 2.456 165 E HA 0.524 4.874 4.350 -0.001 0.000 0.276 165 E C -0.501 176.154 176.600 0.091 0.000 0.981 165 E CA -1.230 55.209 56.400 0.065 0.000 0.814 165 E CB 1.085 30.823 29.700 0.063 0.000 1.382 165 E HN -0.163 nan 8.360 nan 0.000 0.459 166 R N 0.426 120.967 120.500 0.068 0.000 2.939 166 R HA -0.147 4.193 4.340 -0.001 0.000 0.255 166 R C -2.019 174.324 176.300 0.070 0.000 0.882 166 R CA -0.321 55.816 56.100 0.061 0.000 0.658 166 R CB -1.149 29.184 30.300 0.056 0.000 1.447 166 R HN 0.380 nan 8.270 nan 0.000 0.506 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 0.557 177.882 177.300 0.042 0.000 1.153 167 P CA 1.497 64.634 63.100 0.061 0.000 0.858 167 P CB 0.152 31.882 31.700 0.050 0.000 0.789 168 E N -0.459 119.757 120.200 0.026 0.000 2.515 168 E HA 0.042 4.392 4.350 -0.001 0.000 0.201 168 E C 1.424 178.019 176.600 -0.007 0.000 1.071 168 E CA 0.948 57.353 56.400 0.008 0.000 0.880 168 E CB -0.840 28.862 29.700 0.004 0.000 0.828 168 E HN 0.243 nan 8.360 nan 0.000 0.540 169 A N 0.195 123.014 122.820 -0.001 0.000 2.538 169 A HA 0.604 4.924 4.320 -0.001 0.000 0.269 169 A C 1.395 178.953 177.584 -0.044 0.000 1.231 169 A CA 0.030 52.045 52.037 -0.037 0.000 0.948 169 A CB -0.111 18.866 19.000 -0.038 0.000 1.110 169 A HN 0.287 nan 8.150 nan 0.000 0.529 170 G N -1.128 107.678 108.800 0.010 0.000 2.131 170 G HA2 0.029 3.989 3.960 -0.001 0.000 0.223 170 G HA3 0.029 3.989 3.960 -0.001 0.000 0.223 170 G C 0.656 175.672 174.900 0.192 0.000 0.990 170 G CA 0.153 45.279 45.100 0.045 0.000 0.671 170 G HN 1.320 nan 8.290 nan 0.000 0.521 171 G N -0.872 108.053 108.800 0.209 0.000 2.580 171 G HA2 0.844 4.804 3.960 -0.001 0.000 0.278 171 G HA3 0.844 4.804 3.960 -0.001 0.000 0.278 171 G C 0.758 175.771 174.900 0.189 0.000 1.212 171 G CA 0.681 45.940 45.100 0.265 0.000 0.939 171 G HN 2.028 nan 8.290 nan 0.000 0.513 172 G N -2.361 106.561 108.800 0.204 0.000 2.675 172 G HA2 0.067 4.027 3.960 -0.001 0.000 0.686 172 G HA3 0.067 4.027 3.960 -0.001 0.000 0.686 172 G C 0.604 175.603 174.900 0.165 0.000 1.215 172 G CA 0.102 45.316 45.100 0.189 0.000 0.777 172 G HN 1.502 nan 8.290 nan 0.000 0.638 173 V N 2.090 121.968 119.914 -0.061 0.000 2.626 173 V HA -0.064 4.056 4.120 -0.001 0.000 0.252 173 V C 2.654 178.645 176.094 -0.172 0.000 1.067 173 V CA 2.622 64.651 62.300 -0.451 0.000 1.081 173 V CB -0.732 30.626 31.823 -0.775 0.000 0.686 173 V HN 0.611 nan 8.190 nan 0.000 0.468 174 I N -0.881 119.656 120.570 -0.055 0.000 2.163 174 I HA -0.200 3.970 4.170 -0.001 0.000 0.240 174 I C 2.181 178.289 176.117 -0.014 0.000 1.081 174 I CA 1.263 62.549 61.300 -0.023 0.000 1.353 174 I CB -0.357 37.652 38.000 0.014 0.000 1.054 174 I HN 0.271 nan 8.210 nan 0.000 0.407 175 L N 0.296 121.534 121.223 0.024 0.000 2.217 175 L HA -0.176 4.164 4.340 -0.001 0.000 0.211 175 L C 1.931 178.836 176.870 0.058 0.000 1.107 175 L CA 1.709 56.573 54.840 0.041 0.000 0.783 175 L CB -1.042 41.055 42.059 0.063 0.000 0.919 175 L HN 0.222 nan 8.230 nan 0.000 0.442 176 D N -1.051 119.401 120.400 0.087 0.000 2.137 176 D HA -0.058 4.581 4.640 -0.001 0.000 0.202 176 D C 2.123 178.469 176.300 0.078 0.000 0.970 176 D CA 1.183 55.264 54.000 0.134 0.000 0.837 176 D CB 0.372 41.327 40.800 0.258 0.000 0.981 176 D HN 0.291 nan 8.370 nan 0.000 0.475 177 I N -1.441 119.126 120.570 -0.005 0.000 3.812 177 I HA -0.017 4.152 4.170 -0.001 0.000 0.292 177 I C 1.754 177.877 176.117 0.011 0.000 1.206 177 I CA 0.283 61.563 61.300 -0.034 0.000 1.370 177 I CB -0.090 37.727 38.000 -0.306 0.000 1.328 177 I HN -0.144 nan 8.210 nan 0.000 0.453 178 T N 2.135 116.658 114.554 -0.053 0.000 2.881 178 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 178 T C 2.062 176.712 174.700 -0.082 0.000 1.068 178 T CA 1.685 63.713 62.100 -0.120 0.000 1.131 178 T CB -0.330 68.408 68.868 -0.216 0.000 0.871 178 T HN 0.353 nan 8.240 nan 0.000 0.479 179 V N -0.309 119.592 119.914 -0.022 0.000 2.490 179 V HA -0.182 3.938 4.120 -0.001 0.000 0.250 179 V C 2.228 178.366 176.094 0.074 0.000 1.061 179 V CA 1.569 63.883 62.300 0.023 0.000 1.064 179 V CB -0.831 31.024 31.823 0.054 0.000 0.670 179 V HN 0.456 nan 8.190 nan 0.000 0.461 180 H N 0.835 119.994 119.070 0.148 0.000 2.333 180 H HA -0.012 4.544 4.556 -0.001 0.000 0.302 180 H C 2.252 177.589 175.328 0.014 0.000 1.075 180 H CA 1.921 58.048 56.048 0.131 0.000 1.348 180 H CB -0.395 29.531 29.762 0.273 0.000 1.393 180 H HN 0.465 nan 8.280 nan 0.000 0.509 181 D N 0.699 121.232 120.400 0.221 0.000 2.116 181 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 181 D C 2.258 178.599 176.300 0.069 0.000 0.998 181 D CA 1.540 55.628 54.000 0.147 0.000 0.836 181 D CB -0.411 40.442 40.800 0.089 0.000 0.951 181 D HN 0.346 nan 8.370 nan 0.000 0.449 182 A N 0.392 123.204 122.820 -0.013 0.000 1.902 182 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 182 A C 1.982 179.569 177.584 0.005 0.000 1.181 182 A CA 2.146 54.182 52.037 -0.001 0.000 0.623 182 A CB -0.718 18.256 19.000 -0.044 0.000 0.818 182 A HN 0.235 nan 8.150 nan 0.000 0.443 183 D N -1.392 118.930 120.400 -0.129 0.000 2.149 183 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 183 D C 1.873 178.108 176.300 -0.108 0.000 0.972 183 D CA 1.784 55.645 54.000 -0.231 0.000 0.835 183 D CB -0.004 40.355 40.800 -0.736 0.000 0.966 183 D HN 0.366 nan 8.370 nan 0.000 0.476 184 T N -0.105 114.387 114.554 -0.104 0.000 2.942 184 T HA 0.010 4.359 4.350 -0.001 0.000 0.265 184 T C 2.025 176.748 174.700 0.039 0.000 1.062 184 T CA 0.351 62.343 62.100 -0.181 0.000 1.139 184 T CB -0.146 68.446 68.868 -0.460 0.000 0.883 184 T HN 0.113 nan 8.240 nan 0.000 0.468 185 L N 0.694 122.043 121.223 0.210 0.000 1.971 185 L HA -0.169 4.171 4.340 -0.001 0.000 0.215 185 L C 2.933 179.811 176.870 0.013 0.000 1.072 185 L CA 1.646 56.593 54.840 0.179 0.000 0.758 185 L CB -0.485 41.682 42.059 0.180 0.000 0.889 185 L HN 0.147 nan 8.230 nan 0.000 0.433 186 R N -1.066 119.487 120.500 0.089 0.000 2.083 186 R HA -0.214 4.126 4.340 -0.001 0.000 0.237 186 R C 2.297 178.580 176.300 -0.028 0.000 1.137 186 R CA 1.860 57.979 56.100 0.031 0.000 0.951 186 R CB -0.658 29.631 30.300 -0.018 0.000 0.851 186 R HN 0.180 nan 8.270 nan 0.000 0.434 187 F N 1.088 120.966 119.950 -0.120 0.000 2.065 187 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 187 F C 2.088 177.815 175.800 -0.122 0.000 1.112 187 F CA 1.572 59.495 58.000 -0.128 0.000 1.212 187 F CB -0.316 38.588 39.000 -0.160 0.000 0.975 187 F HN -0.261 nan 8.300 nan 0.000 0.476 188 V N 0.157 120.013 119.914 -0.096 0.000 2.591 188 V HA -0.199 3.921 4.120 -0.001 0.000 0.249 188 V C 2.190 178.178 176.094 -0.177 0.000 1.053 188 V CA 1.456 63.669 62.300 -0.144 0.000 1.068 188 V CB -0.351 31.476 31.823 0.007 0.000 0.689 188 V HN 0.352 nan 8.190 nan 0.000 0.462 189 L N -0.481 120.629 121.223 -0.187 0.000 2.477 189 L HA 0.188 4.528 4.340 -0.001 0.000 0.220 189 L C 1.202 177.941 176.870 -0.218 0.000 1.106 189 L CA 0.347 55.040 54.840 -0.244 0.000 0.851 189 L CB -0.412 41.373 42.059 -0.456 0.000 0.994 189 L HN 0.495 nan 8.230 nan 0.000 0.462 190 N N 1.587 120.153 118.700 -0.223 0.000 2.699 190 N HA -0.222 4.518 4.740 -0.001 0.000 0.256 190 N C -0.719 174.709 175.510 -0.137 0.000 0.993 190 N CA 0.522 53.454 53.050 -0.195 0.000 0.759 190 N CB -0.409 37.955 38.487 -0.206 0.000 0.906 190 N HN 0.377 nan 8.380 nan 0.000 0.541 191 D N -0.285 120.050 120.400 -0.109 0.000 2.623 191 D HA 0.339 4.979 4.640 -0.001 0.000 0.241 191 D C -1.649 174.707 176.300 0.093 0.000 1.241 191 D CA -0.429 53.559 54.000 -0.019 0.000 0.788 191 D CB 1.312 42.114 40.800 0.004 0.000 1.413 191 D HN 0.063 nan 8.370 nan 0.000 0.429 192 D N 1.617 122.028 120.400 0.019 0.000 2.181 192 D HA 0.381 5.020 4.640 -0.001 0.000 0.248 192 D C -2.100 174.097 176.300 -0.171 0.000 1.020 192 D CA -1.267 52.599 54.000 -0.223 0.000 0.891 192 D CB 1.773 42.215 40.800 -0.597 0.000 1.187 192 D HN 0.187 nan 8.370 nan 0.000 0.443 193 P HA 0.169 nan 4.420 nan 0.000 0.278 193 P C -0.505 176.665 177.300 -0.217 0.000 1.238 193 P CA -0.232 62.392 63.100 -0.793 0.000 0.794 193 P CB 1.498 32.738 31.700 -0.767 0.000 0.955 194 A N 2.795 125.497 122.820 -0.196 0.000 2.013 194 A HA 0.184 4.503 4.320 -0.001 0.000 0.204 194 A C 0.645 178.208 177.584 -0.034 0.000 1.262 194 A CA 0.700 52.711 52.037 -0.044 0.000 0.800 194 A CB -0.132 18.857 19.000 -0.017 0.000 0.909 194 A HN 0.703 nan 8.150 nan 0.000 0.472 195 E N -2.416 117.747 120.200 -0.061 0.000 2.447 195 E HA 0.725 5.074 4.350 -0.001 0.000 0.279 195 E C -0.959 175.629 176.600 -0.019 0.000 1.053 195 E CA -0.772 55.612 56.400 -0.027 0.000 0.840 195 E CB 1.367 31.062 29.700 -0.008 0.000 1.409 195 E HN 0.539 nan 8.360 nan 0.000 0.461 196 A N 0.574 123.403 122.820 0.015 0.000 2.455 196 A HA 0.678 4.998 4.320 -0.001 0.000 0.300 196 A C -0.663 176.958 177.584 0.061 0.000 1.040 196 A CA -0.445 51.628 52.037 0.060 0.000 0.697 196 A CB 1.569 20.614 19.000 0.075 0.000 1.265 196 A HN 0.982 nan 8.150 nan 0.000 0.407 197 V N -1.006 118.950 119.914 0.069 0.000 2.994 197 V HA 1.057 5.177 4.120 -0.001 0.000 0.318 197 V C 0.003 176.129 176.094 0.053 0.000 1.085 197 V CA -0.206 62.120 62.300 0.043 0.000 0.998 197 V CB 1.268 33.096 31.823 0.009 0.000 1.063 197 V HN 2.569 nan 8.190 nan 0.000 0.447 198 A N 2.511 125.345 122.820 0.023 0.000 2.567 198 A HA 0.825 5.144 4.320 -0.001 0.000 0.291 198 A C -1.506 176.069 177.584 -0.014 0.000 1.048 198 A CA -0.529 51.512 52.037 0.007 0.000 0.661 198 A CB 1.121 20.192 19.000 0.120 0.000 1.288 198 A HN 1.103 nan 8.150 nan 0.000 0.424 199 I N 1.513 122.056 120.570 -0.046 0.000 2.569 199 I HA 0.524 4.694 4.170 -0.001 0.000 0.290 199 I C 0.152 176.233 176.117 -0.060 0.000 1.088 199 I CA -0.414 60.856 61.300 -0.050 0.000 1.047 199 I CB 2.505 40.456 38.000 -0.083 0.000 1.237 199 I HN 0.868 nan 8.210 nan 0.000 0.421 200 S N 4.426 120.114 115.700 -0.019 0.000 2.677 200 S HA 0.774 5.244 4.470 -0.001 0.000 0.304 200 S C -0.808 173.829 174.600 0.061 0.000 1.108 200 S CA -0.631 57.568 58.200 -0.001 0.000 0.944 200 S CB 2.181 65.416 63.200 0.058 0.000 1.127 200 S HN 0.866 nan 8.310 nan 0.000 0.511 201 H N -1.791 117.301 119.070 0.037 0.000 2.947 201 H HA 0.765 5.321 4.556 -0.001 0.000 0.290 201 H C -1.409 173.946 175.328 0.045 0.000 1.430 201 H CA -1.125 54.945 56.048 0.037 0.000 1.189 201 H CB 1.351 31.134 29.762 0.034 0.000 1.875 201 H HN 0.659 nan 8.280 nan 0.000 0.568 202 S N 0.004 115.756 115.700 0.087 0.000 2.524 202 S HA 0.507 4.976 4.470 -0.001 0.000 0.227 202 S C -0.359 174.165 174.600 -0.127 0.000 1.304 202 S CA -0.068 58.138 58.200 0.011 0.000 1.185 202 S CB 0.260 63.486 63.200 0.042 0.000 1.104 202 S HN 0.830 nan 8.310 nan 0.000 0.475 203 A N 2.361 125.037 122.820 -0.239 0.000 2.797 203 A HA 0.636 4.955 4.320 -0.001 0.000 0.287 203 A C 1.400 178.937 177.584 -0.079 0.000 1.369 203 A CA 0.139 52.017 52.037 -0.265 0.000 0.968 203 A CB -1.045 17.698 19.000 -0.428 0.000 1.069 203 A HN 1.770 nan 8.150 nan 0.000 0.571 204 G N -1.387 107.395 108.800 -0.030 0.000 2.229 204 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.189 204 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.189 204 G C 0.854 175.771 174.900 0.028 0.000 1.000 204 G CA 0.371 45.475 45.100 0.006 0.000 0.663 204 G HN 0.314 nan 8.290 nan 0.000 0.493 205 M N 0.442 120.067 119.600 0.041 0.000 2.858 205 M HA 0.285 4.764 4.480 -0.001 0.000 0.255 205 M C 1.665 177.984 176.300 0.031 0.000 1.336 205 M CA 0.960 56.283 55.300 0.039 0.000 1.220 205 M CB 0.306 32.940 32.600 0.057 0.000 1.252 205 M HN 0.251 nan 8.290 nan 0.000 0.538 206 G N 2.392 111.230 108.800 0.063 0.000 2.343 206 G HA2 0.179 4.139 3.960 -0.001 0.000 0.254 206 G HA3 0.179 4.139 3.960 -0.001 0.000 0.254 206 G C -0.259 174.665 174.900 0.040 0.000 1.277 206 G CA -0.236 44.904 45.100 0.065 0.000 0.909 206 G HN 0.038 nan 8.290 nan 0.000 0.502 207 K N 1.608 122.026 120.400 0.030 0.000 2.180 207 K HA 0.227 4.546 4.320 -0.001 0.000 0.251 207 K C 1.314 177.932 176.600 0.031 0.000 1.014 207 K CA -0.033 56.269 56.287 0.025 0.000 0.913 207 K CB 0.632 33.144 32.500 0.019 0.000 1.008 207 K HN 0.937 nan 8.250 nan 0.000 0.490 208 E N -0.414 119.802 120.200 0.026 0.000 3.538 208 E HA -0.321 4.029 4.350 -0.001 0.000 0.425 208 E C 0.611 177.231 176.600 0.033 0.000 1.612 208 E CA 1.879 58.295 56.400 0.027 0.000 1.581 208 E CB -1.459 28.256 29.700 0.026 0.000 1.518 208 E HN 0.607 nan 8.360 nan 0.000 0.424 209 G N 0.134 108.955 108.800 0.035 0.000 3.709 209 G HA2 0.458 4.418 3.960 -0.001 0.000 0.272 209 G HA3 0.458 4.418 3.960 -0.001 0.000 0.272 209 G C -0.720 174.210 174.900 0.049 0.000 1.259 209 G CA 0.099 45.223 45.100 0.039 0.000 1.512 209 G HN 0.318 nan 8.290 nan 0.000 0.625 210 V N 1.591 121.539 119.914 0.057 0.000 2.444 210 V HA 0.284 4.403 4.120 -0.001 0.000 0.294 210 V C 0.009 176.154 176.094 0.085 0.000 1.022 210 V CA -1.284 61.060 62.300 0.073 0.000 0.850 210 V CB 1.744 33.614 31.823 0.078 0.000 0.992 210 V HN 0.580 nan 8.190 nan 0.000 0.426 211 E N 4.162 124.413 120.200 0.086 0.000 2.316 211 E HA 0.122 4.472 4.350 -0.001 0.000 0.275 211 E C -0.511 176.142 176.600 0.089 0.000 1.029 211 E CA -0.215 56.240 56.400 0.091 0.000 0.871 211 E CB 1.647 31.395 29.700 0.080 0.000 1.022 211 E HN 0.804 nan 8.360 nan 0.000 0.418 212 D N 1.911 122.376 120.400 0.108 0.000 2.500 212 D HA 0.262 4.902 4.640 -0.001 0.000 0.217 212 D C 0.216 176.543 176.300 0.045 0.000 1.159 212 D CA -0.206 53.849 54.000 0.091 0.000 0.828 212 D CB 0.600 41.522 40.800 0.204 0.000 1.039 212 D HN 0.483 nan 8.370 nan 0.000 0.512 213 G N -0.594 108.303 108.800 0.163 0.000 2.742 213 G HA2 0.532 4.492 3.960 -0.001 0.000 0.296 213 G HA3 0.532 4.492 3.960 -0.001 0.000 0.296 213 G C -1.990 172.988 174.900 0.131 0.000 1.436 213 G CA -0.772 44.440 45.100 0.186 0.000 0.928 213 G HN 0.263 nan 8.290 nan 0.000 0.520 214 V N 2.282 122.267 119.914 0.119 0.000 2.971 214 V HA 0.876 4.995 4.120 -0.001 0.000 0.309 214 V C -1.013 175.149 176.094 0.114 0.000 1.130 214 V CA -0.961 61.398 62.300 0.098 0.000 0.964 214 V CB 2.145 34.066 31.823 0.162 0.000 1.029 214 V HN 0.831 nan 8.190 nan 0.000 0.427 215 M N 4.573 124.121 119.600 -0.085 0.000 2.393 215 M HA 0.822 5.302 4.480 -0.001 0.000 0.299 215 M C -0.172 175.830 176.300 -0.498 0.000 1.103 215 M CA -0.227 54.892 55.300 -0.301 0.000 0.910 215 M CB 2.273 34.691 32.600 -0.304 0.000 1.659 215 M HN 0.933 nan 8.290 nan 0.000 0.445 216 G N 1.286 109.416 108.800 -1.117 0.000 2.645 216 G HA2 0.727 4.686 3.960 -0.001 0.000 0.292 216 G HA3 0.727 4.686 3.960 -0.001 0.000 0.292 216 G C -2.105 172.353 174.900 -0.736 0.000 1.415 216 G CA -0.565 44.023 45.100 -0.853 0.000 0.785 216 G HN 0.527 nan 8.290 nan 0.000 0.483 217 V N 0.206 120.016 119.914 -0.174 0.000 2.588 217 V HA 0.601 4.721 4.120 -0.001 0.000 0.304 217 V C -0.970 175.227 176.094 0.173 0.000 1.042 217 V CA -0.823 61.485 62.300 0.014 0.000 0.877 217 V CB 1.555 33.370 31.823 -0.013 0.000 0.996 217 V HN 0.559 nan 8.190 nan 0.000 0.425 218 L N 4.349 125.707 121.223 0.225 0.000 2.307 218 L HA 0.566 4.906 4.340 -0.001 0.000 0.284 218 L C 0.194 177.111 176.870 0.078 0.000 1.023 218 L CA -0.251 54.657 54.840 0.113 0.000 0.810 218 L CB 1.375 43.475 42.059 0.068 0.000 1.231 218 L HN 0.619 nan 8.230 nan 0.000 0.423 219 R N 2.864 123.357 120.500 -0.011 0.000 2.229 219 R HA 0.391 4.730 4.340 -0.001 0.000 0.328 219 R C -0.950 175.307 176.300 -0.072 0.000 1.009 219 R CA -0.463 55.654 56.100 0.028 0.000 0.864 219 R CB 0.472 30.786 30.300 0.023 0.000 1.085 219 R HN 0.304 nan 8.270 nan 0.000 0.453 220 F N 2.145 122.106 119.950 0.018 0.000 2.382 220 F HA 0.093 4.619 4.527 -0.001 0.000 0.331 220 F C 1.927 177.730 175.800 0.006 0.000 1.121 220 F CA 0.060 58.063 58.000 0.004 0.000 1.183 220 F CB 1.229 40.219 39.000 -0.017 0.000 1.207 220 F HN 0.514 nan 8.300 nan 0.000 0.555 221 Q N 0.664 120.548 119.800 0.141 0.000 2.112 221 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 221 Q C 2.167 178.220 176.000 0.088 0.000 0.987 221 Q CA 2.058 57.915 55.803 0.089 0.000 0.858 221 Q CB -0.637 28.144 28.738 0.072 0.000 0.905 221 Q HN 0.783 nan 8.270 nan 0.000 0.420 222 S N -0.692 115.071 115.700 0.104 0.000 2.500 222 S HA 0.005 4.475 4.470 -0.001 0.000 0.239 222 S C 1.514 176.154 174.600 0.066 0.000 0.989 222 S CA 1.072 59.311 58.200 0.065 0.000 0.951 222 S CB 0.002 63.227 63.200 0.041 0.000 0.759 222 S HN 0.625 nan 8.310 nan 0.000 0.523 223 G N 0.111 108.969 108.800 0.096 0.000 2.232 223 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.226 223 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.226 223 G C 0.286 175.240 174.900 0.089 0.000 0.996 223 G CA 0.047 45.193 45.100 0.077 0.000 0.626 223 G HN 1.645 nan 8.290 nan 0.000 0.509 224 V N 2.578 122.552 119.914 0.101 0.000 2.694 224 V HA 0.502 4.621 4.120 -0.001 0.000 0.306 224 V C 0.854 177.047 176.094 0.165 0.000 1.054 224 V CA 0.029 62.379 62.300 0.085 0.000 1.161 224 V CB 0.556 32.371 31.823 -0.014 0.000 0.916 224 V HN 1.003 nan 8.190 nan 0.000 0.490 225 I N 4.060 124.698 120.570 0.113 0.000 2.336 225 I HA 0.851 5.021 4.170 -0.001 0.000 0.292 225 I C 0.059 176.249 176.117 0.122 0.000 0.991 225 I CA -0.606 60.774 61.300 0.133 0.000 1.227 225 I CB 1.307 39.352 38.000 0.075 0.000 1.366 225 I HN 0.862 nan 8.210 nan 0.000 0.466 226 A N 6.640 129.583 122.820 0.204 0.000 2.304 226 A HA 0.546 4.866 4.320 -0.001 0.000 0.314 226 A C -0.351 177.322 177.584 0.148 0.000 1.187 226 A CA -0.679 51.452 52.037 0.156 0.000 0.810 226 A CB 1.059 20.227 19.000 0.279 0.000 1.183 226 A HN 0.850 nan 8.150 nan 0.000 0.487 227 Q N 1.286 121.104 119.800 0.030 0.000 2.222 227 Q HA 0.782 5.122 4.340 -0.001 0.000 0.252 227 Q C -0.983 175.008 176.000 -0.016 0.000 0.926 227 Q CA -0.547 55.218 55.803 -0.062 0.000 0.899 227 Q CB 1.383 30.063 28.738 -0.097 0.000 1.250 227 Q HN 0.744 nan 8.270 nan 0.000 0.441 228 F N -2.008 117.950 119.950 0.013 0.000 2.588 228 F HA 0.543 5.070 4.527 -0.000 0.000 0.314 228 F C -1.181 174.713 175.800 0.158 0.000 1.069 228 F CA -1.193 56.832 58.000 0.041 0.000 0.931 228 F CB 1.753 40.783 39.000 0.051 0.000 1.260 228 F HN 0.749 nan 8.300 nan 0.000 0.465 229 H N 1.840 121.018 119.070 0.179 0.000 2.906 229 H HA 0.366 4.922 4.556 -0.001 0.000 0.324 229 H C -1.822 173.656 175.328 0.250 0.000 0.973 229 H CA -0.859 55.290 56.048 0.169 0.000 1.321 229 H CB 0.948 30.829 29.762 0.198 0.000 1.535 229 H HN 0.768 nan 8.280 nan 0.000 0.518 230 D N 3.591 124.128 120.400 0.228 0.000 2.256 230 D HA 0.596 5.236 4.640 -0.001 0.000 0.246 230 D C -0.703 175.514 176.300 -0.138 0.000 1.042 230 D CA -0.395 53.596 54.000 -0.016 0.000 0.841 230 D CB 2.338 43.131 40.800 -0.012 0.000 1.223 230 D HN 0.673 nan 8.370 nan 0.000 0.470 231 A N 0.614 123.288 122.820 -0.243 0.000 2.601 231 A HA 0.544 4.864 4.320 -0.001 0.000 0.291 231 A C -1.302 176.186 177.584 -0.159 0.000 1.075 231 A CA -0.621 51.303 52.037 -0.188 0.000 0.671 231 A CB 0.762 19.751 19.000 -0.018 0.000 1.277 231 A HN 0.338 nan 8.150 nan 0.000 0.417 232 F N 0.065 120.019 119.950 0.007 0.000 2.682 232 F HA 0.146 4.673 4.527 -0.001 0.000 0.308 232 F C 2.157 177.971 175.800 0.025 0.000 1.093 232 F CA 1.030 59.002 58.000 -0.047 0.000 1.244 232 F CB 0.569 39.504 39.000 -0.109 0.000 1.052 232 F HN 0.594 nan 8.300 nan 0.000 0.573 233 T N -3.659 111.057 114.554 0.270 0.000 3.040 233 T HA 0.087 4.437 4.350 -0.001 0.000 0.250 233 T C 0.781 175.640 174.700 0.266 0.000 1.058 233 T CA 0.313 62.581 62.100 0.280 0.000 0.988 233 T CB -0.603 68.381 68.868 0.194 0.000 0.993 233 T HN 0.086 nan 8.240 nan 0.000 0.519 234 T N -0.009 114.677 114.554 0.221 0.000 2.874 234 T HA 0.509 4.859 4.350 -0.001 0.000 0.321 234 T C 0.594 175.326 174.700 0.053 0.000 1.075 234 T CA -0.936 61.253 62.100 0.148 0.000 0.966 234 T CB 1.668 70.622 68.868 0.142 0.000 1.001 234 T HN 0.024 nan 8.240 nan 0.000 0.476 235 K N 1.376 121.688 120.400 -0.146 0.000 2.147 235 K HA 0.077 4.397 4.320 -0.001 0.000 0.205 235 K C 0.114 176.296 176.600 -0.696 0.000 1.049 235 K CA 1.315 57.254 56.287 -0.580 0.000 0.936 235 K CB -0.099 31.660 32.500 -1.236 0.000 0.722 235 K HN 0.620 nan 8.250 nan 0.000 0.446 236 F N -0.109 119.862 119.950 0.036 0.000 2.772 236 F HA 0.345 4.871 4.527 -0.000 0.000 0.302 236 F C 0.062 175.883 175.800 0.035 0.000 1.136 236 F CA -0.814 57.203 58.000 0.028 0.000 1.322 236 F CB 0.668 39.674 39.000 0.009 0.000 0.967 236 F HN -0.196 nan 8.300 nan 0.000 0.513 237 A N 0.430 123.320 122.820 0.117 0.000 2.303 237 A HA 0.616 4.936 4.320 -0.001 0.000 0.320 237 A C -0.016 177.615 177.584 0.079 0.000 1.192 237 A CA -0.617 51.477 52.037 0.094 0.000 0.821 237 A CB 0.596 19.650 19.000 0.090 0.000 1.188 237 A HN 0.352 nan 8.150 nan 0.000 0.492 238 E N 1.047 121.288 120.200 0.068 0.000 2.345 238 E HA 0.423 4.772 4.350 -0.001 0.000 0.259 238 E C 0.407 177.078 176.600 0.118 0.000 1.117 238 E CA -0.406 56.043 56.400 0.082 0.000 0.913 238 E CB 0.587 30.330 29.700 0.073 0.000 1.057 238 E HN 0.720 nan 8.360 nan 0.000 0.432 239 T N -1.634 112.999 114.554 0.132 0.000 2.847 239 T HA 0.662 5.011 4.350 -0.001 0.000 0.279 239 T C 0.404 175.250 174.700 0.244 0.000 0.984 239 T CA -0.260 61.946 62.100 0.177 0.000 0.988 239 T CB 1.404 70.309 68.868 0.062 0.000 1.040 239 T HN 0.669 nan 8.240 nan 0.000 0.528 240 G N -0.503 108.493 108.800 0.327 0.000 2.451 240 G HA2 0.500 4.459 3.960 -0.001 0.000 0.292 240 G HA3 0.500 4.459 3.960 -0.001 0.000 0.292 240 G C -2.254 172.811 174.900 0.275 0.000 1.427 240 G CA -0.916 44.396 45.100 0.355 0.000 0.792 240 G HN 0.874 nan 8.290 nan 0.000 0.498 241 F N 0.394 120.364 119.950 0.032 0.000 2.622 241 F HA 0.630 5.156 4.527 -0.000 0.000 0.318 241 F C -1.028 174.737 175.800 -0.059 0.000 1.135 241 F CA -0.557 57.404 58.000 -0.064 0.000 1.015 241 F CB 1.877 40.919 39.000 0.071 0.000 1.275 241 F HN 0.588 nan 8.300 nan 0.000 0.457 242 E N 4.463 124.526 120.200 -0.229 0.000 2.367 242 E HA 0.750 5.100 4.350 -0.001 0.000 0.273 242 E C -1.716 174.662 176.600 -0.369 0.000 0.903 242 E CA -1.314 54.979 56.400 -0.177 0.000 0.764 242 E CB 3.198 32.842 29.700 -0.095 0.000 1.252 242 E HN 0.303 nan 8.360 nan 0.000 0.446 243 V N 1.680 121.346 119.914 -0.414 0.000 2.569 243 V HA 0.280 4.400 4.120 -0.001 0.000 0.301 243 V C -0.867 174.900 176.094 -0.544 0.000 1.044 243 V CA -0.969 61.099 62.300 -0.386 0.000 0.874 243 V CB 1.441 33.165 31.823 -0.164 0.000 1.002 243 V HN 0.647 nan 8.190 nan 0.000 0.424 244 H N 2.917 121.962 119.070 -0.043 0.000 2.476 244 H HA 0.766 5.322 4.556 -0.001 0.000 0.328 244 H C 0.298 175.610 175.328 -0.027 0.000 1.073 244 H CA -0.005 56.028 56.048 -0.025 0.000 1.229 244 H CB 2.347 32.096 29.762 -0.021 0.000 1.432 244 H HN 0.896 nan 8.280 nan 0.000 0.477 245 G N 0.296 109.129 108.800 0.056 0.000 2.730 245 G HA2 0.234 4.193 3.960 -0.001 0.000 0.289 245 G HA3 0.234 4.193 3.960 -0.001 0.000 0.289 245 G C 0.900 175.817 174.900 0.028 0.000 1.341 245 G CA -0.302 44.811 45.100 0.021 0.000 0.932 245 G HN 0.495 nan 8.290 nan 0.000 0.481 246 T N -2.670 111.892 114.554 0.013 0.000 2.881 246 T HA -0.007 4.343 4.350 -0.001 0.000 0.270 246 T C 1.129 175.836 174.700 0.011 0.000 1.068 246 T CA 1.900 64.007 62.100 0.011 0.000 1.131 246 T CB 0.026 68.897 68.868 0.005 0.000 0.871 246 T HN 0.540 nan 8.240 nan 0.000 0.479 247 E N -0.079 120.126 120.200 0.008 0.000 2.641 247 E HA 0.456 4.805 4.350 -0.001 0.000 0.224 247 E C 0.644 177.249 176.600 0.009 0.000 0.951 247 E CA -0.252 56.152 56.400 0.006 0.000 1.102 247 E CB 1.419 31.119 29.700 -0.000 0.000 1.091 247 E HN 0.599 nan 8.360 nan 0.000 0.507 248 G N 0.021 108.829 108.800 0.013 0.000 2.441 248 G HA2 0.386 4.346 3.960 -0.001 0.000 0.294 248 G HA3 0.386 4.346 3.960 -0.001 0.000 0.294 248 G C -1.283 173.633 174.900 0.027 0.000 1.393 248 G CA -0.525 44.586 45.100 0.019 0.000 0.796 248 G HN -0.056 nan 8.290 nan 0.000 0.494 249 S N -0.736 114.983 115.700 0.033 0.000 2.521 249 S HA 0.645 5.115 4.470 -0.001 0.000 0.295 249 S C -0.549 174.026 174.600 -0.041 0.000 1.098 249 S CA -0.483 57.715 58.200 -0.004 0.000 0.999 249 S CB 1.439 64.726 63.200 0.145 0.000 1.034 249 S HN 0.535 nan 8.310 nan 0.000 0.483 250 L N 3.664 124.823 121.223 -0.107 0.000 2.264 250 L HA 0.509 4.848 4.340 -0.001 0.000 0.289 250 L C -0.737 176.103 176.870 -0.049 0.000 1.044 250 L CA -0.408 54.398 54.840 -0.057 0.000 0.807 250 L CB 0.576 42.612 42.059 -0.037 0.000 1.192 250 L HN 0.451 nan 8.230 nan 0.000 0.425 251 I N 3.512 124.089 120.570 0.012 0.000 2.405 251 I HA 0.299 4.468 4.170 -0.001 0.000 0.280 251 I C 0.648 176.807 176.117 0.070 0.000 1.027 251 I CA -0.163 61.174 61.300 0.061 0.000 1.161 251 I CB 1.196 39.249 38.000 0.088 0.000 1.300 251 I HN 0.563 nan 8.210 nan 0.000 0.463 252 G N 7.000 115.862 108.800 0.103 0.000 2.325 252 G HA2 0.569 4.529 3.960 -0.001 0.000 0.298 252 G HA3 0.569 4.529 3.960 -0.001 0.000 0.298 252 G C -0.078 174.886 174.900 0.106 0.000 1.134 252 G CA -0.551 44.594 45.100 0.075 0.000 0.876 252 G HN 0.507 nan 8.290 nan 0.000 0.452 253 R N 2.403 122.940 120.500 0.062 0.000 2.637 253 R HA 0.307 4.647 4.340 -0.001 0.000 0.291 253 R C -0.186 176.141 176.300 0.044 0.000 0.963 253 R CA -0.982 55.167 56.100 0.082 0.000 0.901 253 R CB 1.384 31.725 30.300 0.069 0.000 1.160 253 R HN 0.618 nan 8.270 nan 0.000 0.457 254 N N 0.621 119.357 118.700 0.061 0.000 2.710 254 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 254 N C 0.604 176.109 175.510 -0.009 0.000 1.059 254 N CA 1.234 54.306 53.050 0.035 0.000 0.720 254 N CB -0.976 37.531 38.487 0.033 0.000 0.983 254 N HN 0.520 nan 8.380 nan 0.000 0.544 255 V N -4.038 115.861 119.914 -0.025 0.000 3.578 255 V HA 0.227 4.346 4.120 -0.001 0.000 0.290 255 V C 1.567 177.616 176.094 -0.074 0.000 1.376 255 V CA 0.144 62.374 62.300 -0.118 0.000 1.083 255 V CB 0.352 32.018 31.823 -0.262 0.000 0.911 255 V HN 0.086 nan 8.190 nan 0.000 0.433 256 M N 1.921 121.476 119.600 -0.076 0.000 2.383 256 M HA 0.280 4.760 4.480 -0.001 0.000 0.247 256 M C 0.982 177.167 176.300 -0.190 0.000 1.117 256 M CA 0.522 55.689 55.300 -0.222 0.000 0.995 256 M CB -0.304 31.968 32.600 -0.547 0.000 1.480 256 M HN 0.656 nan 8.290 nan 0.000 0.485 257 T N -1.904 112.615 114.554 -0.058 0.000 2.810 257 T HA 0.244 4.593 4.350 -0.001 0.000 0.277 257 T C 0.969 175.690 174.700 0.035 0.000 0.973 257 T CA -0.319 61.805 62.100 0.040 0.000 0.949 257 T CB 1.423 70.333 68.868 0.069 0.000 1.075 257 T HN 0.290 nan 8.240 nan 0.000 0.537 258 Q N -0.194 119.647 119.800 0.067 0.000 2.435 258 Q HA 0.107 4.447 4.340 -0.001 0.000 0.207 258 Q C 0.231 176.057 176.000 -0.290 0.000 0.956 258 Q CA 0.739 56.490 55.803 -0.085 0.000 0.917 258 Q CB 0.089 28.742 28.738 -0.142 0.000 0.997 258 Q HN 0.514 nan 8.270 nan 0.000 0.497 259 K N 1.383 121.745 120.400 -0.064 0.000 2.118 259 K HA 0.224 4.544 4.320 -0.001 0.000 0.254 259 K C -2.303 174.279 176.600 -0.030 0.000 0.961 259 K CA -2.039 54.257 56.287 0.016 0.000 0.876 259 K CB 0.951 33.574 32.500 0.205 0.000 1.077 259 K HN -0.219 nan 8.250 nan 0.000 0.440 260 P HA -0.033 nan 4.420 nan 0.000 0.262 260 P C -0.230 177.058 177.300 -0.019 0.000 1.647 260 P CA 0.048 63.127 63.100 -0.034 0.000 0.865 260 P CB -0.507 31.192 31.700 -0.002 0.000 1.834 261 V N -2.974 116.929 119.914 -0.017 0.000 2.975 261 V HA 1.003 5.123 4.120 -0.001 0.000 0.318 261 V C 0.263 176.331 176.094 -0.042 0.000 1.077 261 V CA -0.210 62.083 62.300 -0.011 0.000 1.000 261 V CB 1.262 33.098 31.823 0.022 0.000 1.066 261 V HN 0.488 nan 8.190 nan 0.000 0.452 262 G N 1.119 109.901 108.800 -0.031 0.000 2.371 262 G HA2 0.477 4.437 3.960 -0.001 0.000 0.663 262 G HA3 0.477 4.437 3.960 -0.001 0.000 0.663 262 G C -0.485 174.389 174.900 -0.043 0.000 1.311 262 G CA -0.042 45.035 45.100 -0.039 0.000 0.985 262 G HN 2.263 nan 8.290 nan 0.000 0.566 263 T N -2.988 111.545 114.554 -0.035 0.000 2.906 263 T HA 0.789 5.139 4.350 -0.001 0.000 0.295 263 T C -0.944 173.737 174.700 -0.032 0.000 1.061 263 T CA -0.554 61.529 62.100 -0.028 0.000 1.000 263 T CB 2.259 71.124 68.868 -0.005 0.000 1.103 263 T HN 1.611 nan 8.240 nan 0.000 0.486 264 V N 2.254 122.148 119.914 -0.033 0.000 2.482 264 V HA 0.546 4.666 4.120 -0.001 0.000 0.295 264 V C -0.121 175.967 176.094 -0.011 0.000 1.026 264 V CA -0.686 61.599 62.300 -0.025 0.000 0.856 264 V CB 1.854 33.647 31.823 -0.050 0.000 1.001 264 V HN 1.175 nan 8.190 nan 0.000 0.424 265 T N 5.993 120.550 114.554 0.004 0.000 2.859 265 T HA 0.511 4.860 4.350 -0.001 0.000 0.281 265 T C -0.506 174.199 174.700 0.007 0.000 1.005 265 T CA -0.403 61.702 62.100 0.008 0.000 1.025 265 T CB 1.645 70.525 68.868 0.020 0.000 0.977 265 T HN 0.443 nan 8.240 nan 0.000 0.458 266 L N 4.116 125.340 121.223 0.003 0.000 2.277 266 L HA 0.486 4.826 4.340 -0.001 0.000 0.284 266 L C -0.371 176.505 176.870 0.010 0.000 1.028 266 L CA -0.570 54.271 54.840 0.001 0.000 0.835 266 L CB 0.487 42.542 42.059 -0.006 0.000 1.215 266 L HN 0.622 nan 8.230 nan 0.000 0.425 267 R N 5.160 125.672 120.500 0.021 0.000 2.254 267 R HA 0.391 4.731 4.340 -0.001 0.000 0.318 267 R C -0.314 176.000 176.300 0.024 0.000 1.031 267 R CA -0.192 55.924 56.100 0.028 0.000 0.905 267 R CB 1.033 31.360 30.300 0.045 0.000 1.050 267 R HN 0.800 nan 8.270 nan 0.000 0.456 268 N N 0.157 118.867 118.700 0.018 0.000 3.418 268 N HA 0.288 5.028 4.740 -0.001 0.000 0.316 268 N C 0.295 175.812 175.510 0.013 0.000 1.601 268 N CA -0.781 52.278 53.050 0.015 0.000 0.805 268 N CB 0.887 39.379 38.487 0.008 0.000 1.873 268 N HN 0.274 nan 8.380 nan 0.000 0.615 269 A N -0.029 122.797 122.820 0.010 0.000 1.978 269 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 269 A C 1.970 179.558 177.584 0.006 0.000 1.170 269 A CA 2.208 54.249 52.037 0.008 0.000 0.636 269 A CB -1.118 17.885 19.000 0.005 0.000 0.810 269 A HN 0.873 nan 8.150 nan 0.000 0.448 270 E N -1.475 118.728 120.200 0.005 0.000 2.152 270 E HA 0.290 4.640 4.350 -0.001 0.000 0.192 270 E C 0.987 177.590 176.600 0.005 0.000 0.983 270 E CA 1.119 57.522 56.400 0.004 0.000 0.818 270 E CB -0.070 29.631 29.700 0.002 0.000 0.758 270 E HN 0.672 nan 8.360 nan 0.000 0.467 271 G N -0.383 108.421 108.800 0.007 0.000 2.366 271 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.190 271 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.190 271 G C -1.546 173.361 174.900 0.011 0.000 1.299 271 G CA -0.443 44.662 45.100 0.009 0.000 1.056 271 G HN 0.163 nan 8.290 nan 0.000 0.468 272 E N 0.484 120.690 120.200 0.011 0.000 2.171 272 E HA 0.558 4.907 4.350 -0.001 0.000 0.271 272 E C -0.679 175.926 176.600 0.007 0.000 0.916 272 E CA -0.589 55.818 56.400 0.012 0.000 0.774 272 E CB 1.886 31.595 29.700 0.015 0.000 1.128 272 E HN 0.602 nan 8.360 nan 0.000 0.403 273 S N 2.751 118.454 115.700 0.005 0.000 2.475 273 S HA 0.238 4.708 4.470 -0.001 0.000 0.298 273 S C -0.004 174.596 174.600 -0.000 0.000 1.119 273 S CA -1.153 57.048 58.200 0.001 0.000 1.085 273 S CB 1.538 64.737 63.200 -0.002 0.000 1.028 273 S HN 0.358 nan 8.310 nan 0.000 0.489 274 Q N 2.454 122.253 119.800 -0.001 0.000 2.262 274 Q HA 0.234 4.574 4.340 -0.001 0.000 0.272 274 Q C -0.296 175.698 176.000 -0.010 0.000 1.076 274 Q CA 0.261 56.062 55.803 -0.004 0.000 0.905 274 Q CB 0.355 29.091 28.738 -0.003 0.000 1.182 274 Q HN 0.656 nan 8.270 nan 0.000 0.390 275 L N 5.881 127.095 121.223 -0.015 0.000 2.349 275 L HA 0.317 4.657 4.340 -0.001 0.000 0.275 275 L C -1.840 175.015 176.870 -0.024 0.000 1.115 275 L CA -1.872 52.956 54.840 -0.021 0.000 0.820 275 L CB 0.274 42.317 42.059 -0.027 0.000 1.135 275 L HN 0.298 nan 8.230 nan 0.000 0.445 276 P HA 0.350 nan 4.420 nan 0.000 0.293 276 P C -1.094 176.190 177.300 -0.027 0.000 1.313 276 P CA -0.233 62.855 63.100 -0.021 0.000 0.787 276 P CB 1.063 32.754 31.700 -0.015 0.000 0.910 277 L N 3.645 124.849 121.223 -0.031 0.000 2.333 277 L HA 0.368 4.708 4.340 -0.001 0.000 0.280 277 L C 0.806 177.657 176.870 -0.031 0.000 1.004 277 L CA -0.929 53.886 54.840 -0.042 0.000 0.820 277 L CB 1.840 43.863 42.059 -0.060 0.000 1.247 277 L HN 0.414 nan 8.230 nan 0.000 0.416 278 D N 5.196 125.578 120.400 -0.029 0.000 2.345 278 D HA 0.142 4.781 4.640 -0.001 0.000 0.247 278 D C -2.226 174.060 176.300 -0.023 0.000 1.108 278 D CA -1.330 52.658 54.000 -0.020 0.000 0.894 278 D CB 1.958 42.749 40.800 -0.014 0.000 1.203 278 D HN 0.282 nan 8.370 nan 0.000 0.430 279 P HA 0.265 nan 4.420 nan 0.000 0.218 279 P C -0.466 176.837 177.300 0.005 0.000 1.826 279 P CA -0.449 62.648 63.100 -0.005 0.000 0.946 279 P CB -0.002 31.703 31.700 0.009 0.000 1.728 280 A N 1.522 124.337 122.820 -0.007 0.000 2.401 280 A HA 0.226 4.546 4.320 -0.001 0.000 0.259 280 A C 0.629 178.211 177.584 -0.003 0.000 1.103 280 A CA -0.443 51.594 52.037 0.001 0.000 0.789 280 A CB -0.048 18.947 19.000 -0.009 0.000 1.035 280 A HN 0.294 nan 8.150 nan 0.000 0.491 281 N N 2.084 120.807 118.700 0.038 0.000 2.483 281 N HA 0.020 4.759 4.740 -0.001 0.000 0.264 281 N C 0.548 176.048 175.510 -0.016 0.000 1.197 281 N CA -0.283 52.808 53.050 0.068 0.000 0.927 281 N CB 0.542 39.139 38.487 0.184 0.000 1.065 281 N HN 0.411 nan 8.380 nan 0.000 0.461 282 L N 4.561 125.700 121.223 -0.140 0.000 2.093 282 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 282 L C 1.443 178.100 176.870 -0.354 0.000 1.085 282 L CA 1.491 56.140 54.840 -0.317 0.000 0.755 282 L CB -1.002 40.736 42.059 -0.536 0.000 0.904 282 L HN 0.641 nan 8.230 nan 0.000 0.435 283 Y N -0.716 119.497 120.300 -0.146 0.000 2.420 283 Y HA -0.054 4.495 4.550 -0.001 0.000 0.292 283 Y C 2.430 178.261 175.900 -0.115 0.000 1.119 283 Y CA 0.516 58.535 58.100 -0.134 0.000 1.229 283 Y CB -0.240 38.155 38.460 -0.109 0.000 1.026 283 Y HN 0.237 nan 8.280 nan 0.000 0.554 284 E N -0.178 120.070 120.200 0.081 0.000 2.031 284 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 284 E C 2.027 178.618 176.600 -0.015 0.000 0.994 284 E CA 1.892 58.308 56.400 0.027 0.000 0.800 284 E CB -0.300 29.433 29.700 0.055 0.000 0.752 284 E HN 0.348 nan 8.360 nan 0.000 0.447 285 T N 1.111 115.647 114.554 -0.029 0.000 2.721 285 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 285 T C 1.924 176.593 174.700 -0.052 0.000 1.038 285 T CA 1.460 63.535 62.100 -0.043 0.000 1.145 285 T CB -0.257 68.568 68.868 -0.071 0.000 0.858 285 T HN 0.270 nan 8.240 nan 0.000 0.459 286 A N 0.941 123.710 122.820 -0.086 0.000 1.929 286 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 286 A C 2.230 179.779 177.584 -0.057 0.000 1.176 286 A CA 0.840 52.832 52.037 -0.075 0.000 0.628 286 A CB -0.486 18.442 19.000 -0.120 0.000 0.816 286 A HN 0.355 nan 8.150 nan 0.000 0.444 287 L N -0.829 120.311 121.223 -0.139 0.000 2.179 287 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 287 L C 2.877 179.589 176.870 -0.263 0.000 1.096 287 L CA 1.741 56.405 54.840 -0.293 0.000 0.779 287 L CB -1.401 40.403 42.059 -0.425 0.000 0.922 287 L HN 0.457 nan 8.230 nan 0.000 0.443 288 A N -0.257 122.519 122.820 -0.073 0.000 1.929 288 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 288 A C 2.500 180.146 177.584 0.103 0.000 1.176 288 A CA 1.339 53.411 52.037 0.059 0.000 0.628 288 A CB -0.403 18.640 19.000 0.072 0.000 0.816 288 A HN 0.354 nan 8.150 nan 0.000 0.444 289 A N -1.321 121.545 122.820 0.077 0.000 1.933 289 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 289 A C 2.018 179.684 177.584 0.135 0.000 1.175 289 A CA 1.568 53.663 52.037 0.096 0.000 0.628 289 A CB -0.646 18.397 19.000 0.072 0.000 0.814 289 A HN 0.608 nan 8.150 nan 0.000 0.444 290 F N -0.256 119.706 119.950 0.020 0.000 2.234 290 F HA -0.059 4.468 4.527 -0.001 0.000 0.296 290 F C 2.268 178.153 175.800 0.142 0.000 1.089 290 F CA 1.838 59.883 58.000 0.074 0.000 1.343 290 F CB -0.245 38.814 39.000 0.098 0.000 1.040 290 F HN 0.414 nan 8.300 nan 0.000 0.498 291 H N -2.028 117.229 119.070 0.311 0.000 2.389 291 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 291 H C 2.564 177.921 175.328 0.049 0.000 1.081 291 H CA 0.897 57.061 56.048 0.194 0.000 1.345 291 H CB -0.125 29.771 29.762 0.224 0.000 1.393 291 H HN 0.183 nan 8.280 nan 0.000 0.520 292 S N 0.108 115.922 115.700 0.191 0.000 2.359 292 S HA -0.235 4.235 4.470 -0.001 0.000 0.223 292 S C 2.408 177.013 174.600 0.008 0.000 1.039 292 S CA 1.045 59.320 58.200 0.125 0.000 1.042 292 S CB -0.317 62.960 63.200 0.128 0.000 0.915 292 S HN 0.544 nan 8.310 nan 0.000 0.439 293 A N 1.191 123.966 122.820 -0.074 0.000 1.933 293 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 293 A C 2.032 179.466 177.584 -0.250 0.000 1.175 293 A CA 1.319 53.253 52.037 -0.173 0.000 0.628 293 A CB -0.690 18.150 19.000 -0.267 0.000 0.814 293 A HN 0.586 nan 8.150 nan 0.000 0.444 294 I N -0.552 119.822 120.570 -0.327 0.000 2.179 294 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 294 I C 1.538 177.514 176.117 -0.235 0.000 1.088 294 I CA 1.463 62.515 61.300 -0.414 0.000 1.357 294 I CB -0.514 37.203 38.000 -0.471 0.000 1.051 294 I HN 0.360 nan 8.210 nan 0.000 0.409 295 E N 0.540 120.635 120.200 -0.174 0.000 2.320 295 E HA 0.154 4.503 4.350 -0.001 0.000 0.189 295 E C 1.145 177.497 176.600 -0.414 0.000 1.100 295 E CA 0.435 56.725 56.400 -0.182 0.000 1.009 295 E CB 0.061 29.724 29.700 -0.061 0.000 1.145 295 E HN 0.581 nan 8.360 nan 0.000 0.454 296 G N 1.099 109.683 108.800 -0.361 0.000 2.225 296 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 296 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 296 G C -0.103 174.556 174.900 -0.402 0.000 0.988 296 G CA -0.006 44.840 45.100 -0.422 0.000 0.625 296 G HN 0.525 nan 8.290 nan 0.000 0.527 297 H N 0.202 119.262 119.070 -0.017 0.000 2.673 297 H HA 0.564 5.120 4.556 -0.000 0.000 0.293 297 H C 0.794 176.118 175.328 -0.006 0.000 1.065 297 H CA 0.237 56.282 56.048 -0.006 0.000 1.236 297 H CB 1.008 30.772 29.762 0.004 0.000 1.389 297 H HN 1.346 nan 8.280 nan 0.000 0.481 298 G N 2.350 111.199 108.800 0.082 0.000 2.631 298 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.504 298 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.504 298 G C -1.048 173.861 174.900 0.015 0.000 1.306 298 G CA -0.799 44.333 45.100 0.054 0.000 0.897 298 G HN 0.711 nan 8.290 nan 0.000 0.520 299 Q N -0.496 119.317 119.800 0.022 0.000 2.378 299 Q HA 0.767 5.107 4.340 -0.001 0.000 0.276 299 Q C -2.595 173.417 176.000 0.021 0.000 1.083 299 Q CA -1.972 53.834 55.803 0.006 0.000 0.856 299 Q CB 2.299 31.057 28.738 0.034 0.000 1.383 299 Q HN 0.530 nan 8.270 nan 0.000 0.458 300 P HA -0.011 nan 4.420 nan 0.000 0.269 300 P C 0.170 177.540 177.300 0.118 0.000 1.217 300 P CA 0.044 63.219 63.100 0.125 0.000 0.783 300 P CB 0.665 32.525 31.700 0.267 0.000 0.898 301 S N 0.537 116.301 115.700 0.106 0.000 2.381 301 S HA -0.137 4.333 4.470 -0.001 0.000 0.230 301 S C 1.056 175.687 174.600 0.051 0.000 1.052 301 S CA 1.864 60.087 58.200 0.038 0.000 1.068 301 S CB -0.503 62.680 63.200 -0.029 0.000 0.918 301 S HN 0.843 nan 8.310 nan 0.000 0.448 302 A N 1.055 123.940 122.820 0.107 0.000 2.374 302 A HA 0.607 4.926 4.320 -0.001 0.000 0.305 302 A C 0.144 177.838 177.584 0.182 0.000 1.053 302 A CA -0.715 51.411 52.037 0.148 0.000 0.726 302 A CB 1.164 20.287 19.000 0.204 0.000 1.229 302 A HN 0.283 nan 8.150 nan 0.000 0.431 303 T N -0.447 114.212 114.554 0.175 0.000 2.824 303 T HA 0.508 4.857 4.350 -0.001 0.000 0.277 303 T C 1.484 176.294 174.700 0.182 0.000 0.975 303 T CA 0.179 62.380 62.100 0.169 0.000 0.966 303 T CB 1.126 70.080 68.868 0.143 0.000 1.054 303 T HN 1.189 nan 8.240 nan 0.000 0.533 304 G N 0.315 109.211 108.800 0.161 0.000 2.469 304 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.220 304 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.220 304 G C 1.325 176.318 174.900 0.155 0.000 1.136 304 G CA 0.834 46.020 45.100 0.144 0.000 0.759 304 G HN 0.901 nan 8.290 nan 0.000 0.562 305 E N 0.965 121.267 120.200 0.169 0.000 2.106 305 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 305 E C 1.747 178.550 176.600 0.337 0.000 0.984 305 E CA 1.073 57.602 56.400 0.215 0.000 0.806 305 E CB -0.324 29.513 29.700 0.228 0.000 0.750 305 E HN 0.294 nan 8.360 nan 0.000 0.458 306 D N 1.132 121.708 120.400 0.295 0.000 2.182 306 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 306 D C 2.027 178.523 176.300 0.328 0.000 0.986 306 D CA 1.510 55.688 54.000 0.297 0.000 0.847 306 D CB -0.477 40.456 40.800 0.221 0.000 0.942 306 D HN 0.384 nan 8.370 nan 0.000 0.467 307 G N 0.252 109.224 108.800 0.288 0.000 2.430 307 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.216 307 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.216 307 G C 1.820 176.834 174.900 0.191 0.000 1.146 307 G CA 0.151 45.407 45.100 0.260 0.000 0.793 307 G HN 0.221 nan 8.290 nan 0.000 0.537 308 V N -0.655 119.349 119.914 0.151 0.000 2.515 308 V HA -0.104 4.015 4.120 -0.001 0.000 0.250 308 V C 2.272 178.382 176.094 0.027 0.000 1.058 308 V CA 1.316 63.641 62.300 0.043 0.000 1.064 308 V CB -0.440 31.365 31.823 -0.030 0.000 0.675 308 V HN 0.557 nan 8.190 nan 0.000 0.461 309 W N 0.632 121.962 121.300 0.050 0.000 2.480 309 W HA -0.125 4.535 4.660 -0.001 0.000 0.299 309 W C 3.009 179.536 176.519 0.013 0.000 1.187 309 W CA 1.511 58.872 57.345 0.027 0.000 1.347 309 W CB -0.356 29.123 29.460 0.032 0.000 1.121 309 W HN 0.309 nan 8.180 nan 0.000 0.533 310 S N 0.426 116.301 115.700 0.292 0.000 2.370 310 S HA -0.260 4.210 4.470 -0.001 0.000 0.226 310 S C 1.924 176.597 174.600 0.123 0.000 1.033 310 S CA 1.304 59.602 58.200 0.163 0.000 1.011 310 S CB -1.100 62.184 63.200 0.141 0.000 0.852 310 S HN 0.301 nan 8.310 nan 0.000 0.457 311 L N 1.516 122.813 121.223 0.123 0.000 2.013 311 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 311 L C 2.995 179.880 176.870 0.025 0.000 1.073 311 L CA 2.010 56.887 54.840 0.062 0.000 0.753 311 L CB -1.222 40.866 42.059 0.048 0.000 0.890 311 L HN 0.513 nan 8.230 nan 0.000 0.432 312 A N -0.830 121.996 122.820 0.009 0.000 1.908 312 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 312 A C 2.184 179.766 177.584 -0.003 0.000 1.181 312 A CA 2.362 54.380 52.037 -0.032 0.000 0.627 312 A CB -0.977 17.955 19.000 -0.112 0.000 0.818 312 A HN 0.529 nan 8.150 nan 0.000 0.445 313 T N -0.210 114.365 114.554 0.036 0.000 2.643 313 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 313 T C 2.024 176.701 174.700 -0.038 0.000 1.045 313 T CA 1.585 63.686 62.100 0.001 0.000 1.155 313 T CB -0.863 68.004 68.868 -0.002 0.000 0.863 313 T HN 0.585 nan 8.240 nan 0.000 0.420 314 G N 1.256 110.034 108.800 -0.036 0.000 2.442 314 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.219 314 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.219 314 G C 1.513 176.404 174.900 -0.016 0.000 1.141 314 G CA 0.504 45.577 45.100 -0.045 0.000 0.763 314 G HN 0.444 nan 8.290 nan 0.000 0.554 315 L N 0.523 121.742 121.223 -0.007 0.000 2.141 315 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 315 L C 3.384 180.254 176.870 -0.001 0.000 1.094 315 L CA 0.805 55.644 54.840 -0.003 0.000 0.763 315 L CB -0.381 41.673 42.059 -0.009 0.000 0.908 315 L HN 0.308 nan 8.230 nan 0.000 0.437 316 A N -0.245 122.572 122.820 -0.005 0.000 1.902 316 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 316 A C 2.317 179.915 177.584 0.023 0.000 1.181 316 A CA 1.791 53.830 52.037 0.003 0.000 0.623 316 A CB -0.712 18.286 19.000 -0.003 0.000 0.818 316 A HN 0.205 nan 8.150 nan 0.000 0.443 317 V N -0.640 119.291 119.914 0.028 0.000 2.453 317 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 317 V C 2.546 178.680 176.094 0.067 0.000 1.048 317 V CA 1.638 63.983 62.300 0.075 0.000 1.049 317 V CB -0.548 31.315 31.823 0.067 0.000 0.672 317 V HN 0.359 nan 8.190 nan 0.000 0.457 318 V N 0.077 120.015 119.914 0.041 0.000 2.287 318 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 318 V C 2.458 178.572 176.094 0.033 0.000 1.053 318 V CA 2.499 64.821 62.300 0.037 0.000 1.027 318 V CB -0.606 31.232 31.823 0.026 0.000 0.646 318 V HN 0.543 nan 8.190 nan 0.000 0.447 319 K N -0.148 120.267 120.400 0.026 0.000 2.025 319 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 319 K C 2.212 178.827 176.600 0.025 0.000 1.049 319 K CA 1.403 57.703 56.287 0.021 0.000 0.933 319 K CB -0.318 32.189 32.500 0.012 0.000 0.714 319 K HN 0.426 nan 8.250 nan 0.000 0.438 320 A N 0.801 123.641 122.820 0.034 0.000 2.019 320 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 320 A C 2.156 179.760 177.584 0.033 0.000 1.164 320 A CA 1.882 53.940 52.037 0.035 0.000 0.644 320 A CB -0.500 18.530 19.000 0.049 0.000 0.805 320 A HN 0.472 nan 8.150 nan 0.000 0.449 321 A N -0.775 122.069 122.820 0.041 0.000 1.984 321 A HA 0.436 4.756 4.320 -0.001 0.000 0.214 321 A C 2.365 179.967 177.584 0.029 0.000 1.173 321 A CA 1.383 53.442 52.037 0.037 0.000 0.673 321 A CB -0.644 18.387 19.000 0.052 0.000 0.830 321 A HN 0.818 nan 8.150 nan 0.000 0.453 322 A N -0.079 122.758 122.820 0.029 0.000 1.843 322 A HA -0.032 4.287 4.320 -0.001 0.000 0.213 322 A C 2.446 180.041 177.584 0.019 0.000 1.202 322 A CA 2.345 54.397 52.037 0.025 0.000 0.607 322 A CB -1.243 17.771 19.000 0.023 0.000 0.847 322 A HN 0.693 nan 8.150 nan 0.000 0.445 323 T N -4.202 110.362 114.554 0.017 0.000 3.043 323 T HA 0.347 4.697 4.350 -0.001 0.000 0.263 323 T C 1.463 176.170 174.700 0.011 0.000 1.094 323 T CA 1.304 63.411 62.100 0.013 0.000 1.127 323 T CB -0.206 68.669 68.868 0.011 0.000 0.905 323 T HN 1.830 nan 8.240 nan 0.000 0.490 324 G N 0.562 109.369 108.800 0.012 0.000 2.143 324 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.248 324 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.248 324 G C -0.204 174.700 174.900 0.006 0.000 0.991 324 G CA 0.182 45.287 45.100 0.008 0.000 0.689 324 G HN 0.785 nan 8.290 nan 0.000 0.522 325 Q N -0.194 119.611 119.800 0.009 0.000 2.347 325 Q HA 0.707 5.047 4.340 -0.001 0.000 0.271 325 Q C 0.264 176.271 176.000 0.010 0.000 1.064 325 Q CA 0.068 55.875 55.803 0.007 0.000 0.800 325 Q CB 1.765 30.507 28.738 0.006 0.000 1.304 325 Q HN 1.035 nan 8.270 nan 0.000 0.438 326 A N 2.167 124.993 122.820 0.009 0.000 2.567 326 A HA 0.438 4.758 4.320 -0.001 0.000 0.240 326 A C -0.217 177.374 177.584 0.011 0.000 1.053 326 A CA 0.742 52.787 52.037 0.012 0.000 0.755 326 A CB -0.031 18.975 19.000 0.010 0.000 0.978 326 A HN 0.623 nan 8.150 nan 0.000 0.507 327 A N 3.265 126.094 122.820 0.014 0.000 2.273 327 A HA 0.542 4.862 4.320 -0.001 0.000 0.315 327 A C 0.098 177.683 177.584 0.001 0.000 1.256 327 A CA -0.526 51.515 52.037 0.007 0.000 0.851 327 A CB 0.187 19.193 19.000 0.009 0.000 1.172 327 A HN 0.910 nan 8.150 nan 0.000 0.508 328 E N 1.279 121.476 120.200 -0.004 0.000 2.481 328 E HA 0.108 4.458 4.350 -0.001 0.000 0.263 328 E C -0.726 175.863 176.600 -0.017 0.000 0.992 328 E CA 0.711 57.105 56.400 -0.009 0.000 0.938 328 E CB 0.387 30.081 29.700 -0.011 0.000 0.933 328 E HN 0.581 nan 8.360 nan 0.000 0.453 329 I N 4.000 124.562 120.570 -0.013 0.000 2.330 329 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 329 I C -0.411 175.670 176.117 -0.060 0.000 1.001 329 I CA -0.272 61.016 61.300 -0.021 0.000 1.193 329 I CB 0.942 38.960 38.000 0.030 0.000 1.345 329 I HN 0.272 nan 8.210 nan 0.000 0.461 330 E N 4.170 124.288 120.200 -0.137 0.000 2.281 330 E HA 0.164 4.513 4.350 -0.001 0.000 0.266 330 E C 0.601 177.022 176.600 -0.299 0.000 0.893 330 E CA -0.223 56.056 56.400 -0.202 0.000 0.798 330 E CB 1.960 31.592 29.700 -0.113 0.000 1.245 330 E HN 0.721 nan 8.360 nan 0.000 0.410 331 T N -0.769 113.472 114.554 -0.522 0.000 2.821 331 T HA 0.012 4.362 4.350 -0.001 0.000 0.267 331 T C 1.305 175.831 174.700 -0.289 0.000 1.046 331 T CA 0.967 62.749 62.100 -0.529 0.000 1.139 331 T CB -0.052 68.288 68.868 -0.880 0.000 0.871 331 T HN 0.753 nan 8.240 nan 0.000 0.454 332 G N 0.854 109.519 108.800 -0.226 0.000 2.149 332 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.235 332 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.235 332 G C -0.256 174.577 174.900 -0.112 0.000 1.018 332 G CA 0.111 45.130 45.100 -0.135 0.000 0.728 332 G HN 0.623 nan 8.290 nan 0.000 0.508 333 L N 0.000 121.145 121.223 -0.130 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 333 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502