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 1usi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGD MEFNGARQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATNPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 D N 0.703 121.115 120.400 0.020 0.000 2.472 2 D HA 0.212 4.873 4.640 0.035 0.000 0.237 2 D C 0.006 176.330 176.300 0.039 0.000 1.141 2 D CA 0.586 54.601 54.000 0.024 0.000 0.875 2 D CB 0.638 41.450 40.800 0.019 0.000 1.192 2 D HN 0.196 nan 8.370 nan 0.000 0.450 3 I N 2.251 122.853 120.570 0.053 0.000 2.330 3 I HA 0.141 4.332 4.170 0.035 0.000 0.289 3 I C 0.604 176.780 176.117 0.099 0.000 1.001 3 I CA -0.634 60.723 61.300 0.095 0.000 1.193 3 I CB 0.924 38.990 38.000 0.111 0.000 1.345 3 I HN -0.096 nan 8.210 nan 0.000 0.461 4 K N 5.442 125.899 120.400 0.096 0.000 2.234 4 K HA 0.561 4.902 4.320 0.035 0.000 0.282 4 K C -0.932 175.751 176.600 0.138 0.000 1.039 4 K CA -0.500 55.838 56.287 0.086 0.000 0.928 4 K CB 1.858 34.389 32.500 0.051 0.000 1.039 4 K HN 0.297 nan 8.250 nan 0.000 0.470 5 V N 2.448 122.438 119.914 0.125 0.000 2.483 5 V HA 0.325 4.466 4.120 0.035 0.000 0.297 5 V C -0.239 175.927 176.094 0.120 0.000 1.027 5 V CA -1.079 61.305 62.300 0.139 0.000 0.855 5 V CB 1.537 33.416 31.823 0.094 0.000 0.995 5 V HN 0.909 nan 8.190 nan 0.000 0.424 6 A N 4.839 127.730 122.820 0.118 0.000 2.401 6 A HA 0.715 5.056 4.320 0.035 0.000 0.259 6 A C -0.359 177.293 177.584 0.113 0.000 1.103 6 A CA -0.228 51.922 52.037 0.188 0.000 0.789 6 A CB 0.646 19.698 19.000 0.088 0.000 1.035 6 A HN 0.765 nan 8.150 nan 0.000 0.491 7 V N 3.284 123.311 119.914 0.189 0.000 2.487 7 V HA 0.515 4.656 4.120 0.035 0.000 0.298 7 V C -0.532 175.663 176.094 0.167 0.000 1.028 7 V CA -0.435 61.909 62.300 0.073 0.000 0.860 7 V CB 1.444 33.297 31.823 0.051 0.000 0.991 7 V HN 0.651 nan 8.190 nan 0.000 0.427 8 V N 3.632 123.513 119.914 -0.054 0.000 2.577 8 V HA 1.024 5.165 4.120 0.035 0.000 0.303 8 V C 0.402 176.460 176.094 -0.059 0.000 1.042 8 V CA 0.239 62.520 62.300 -0.032 0.000 0.872 8 V CB 1.314 32.846 31.823 -0.485 0.000 0.998 8 V HN 1.150 nan 8.190 nan 0.000 0.423 9 G N 2.672 111.593 108.800 0.202 0.000 2.341 9 G HA2 0.649 4.630 3.960 0.035 0.000 0.299 9 G HA3 0.649 4.630 3.960 0.035 0.000 0.299 9 G C -1.033 174.047 174.900 0.300 0.000 1.274 9 G CA -0.111 45.099 45.100 0.183 0.000 0.853 9 G HN 1.081 nan 8.290 nan 0.000 0.493 10 A N -0.116 122.842 122.820 0.231 0.000 2.404 10 A HA 0.613 4.954 4.320 0.035 0.000 0.273 10 A C 0.719 178.417 177.584 0.190 0.000 1.144 10 A CA 0.125 52.264 52.037 0.170 0.000 0.806 10 A CB -0.155 18.908 19.000 0.105 0.000 1.080 10 A HN 0.586 nan 8.150 nan 0.000 0.509 11 M N 2.215 121.868 119.600 0.088 0.000 2.347 11 M HA 0.148 4.649 4.480 0.035 0.000 0.302 11 M C 0.275 176.569 176.300 -0.010 0.000 1.051 11 M CA 0.233 55.524 55.300 -0.014 0.000 0.988 11 M CB 0.123 32.622 32.600 -0.168 0.000 1.475 11 M HN 0.801 nan 8.290 nan 0.000 0.530 12 S N -1.013 114.697 115.700 0.017 0.000 2.615 12 S HA 0.922 5.413 4.470 0.035 0.000 0.269 12 S C -0.130 174.480 174.600 0.016 0.000 1.161 12 S CA -0.189 58.017 58.200 0.009 0.000 0.817 12 S CB 1.726 64.927 63.200 0.001 0.000 1.131 12 S HN 0.561 nan 8.310 nan 0.000 0.467 13 G N 1.154 109.958 108.800 0.007 0.000 2.710 13 G HA2 0.007 3.988 3.960 0.035 0.000 0.668 13 G HA3 0.007 3.988 3.960 0.035 0.000 0.668 13 G C -1.966 172.927 174.900 -0.011 0.000 1.320 13 G CA -0.174 44.924 45.100 -0.002 0.000 0.860 13 G HN 0.824 nan 8.290 nan 0.000 0.538 14 P HA 0.068 nan 4.420 nan 0.000 0.225 14 P C 1.413 178.651 177.300 -0.104 0.000 1.156 14 P CA 1.734 64.797 63.100 -0.062 0.000 0.787 14 P CB -0.067 31.587 31.700 -0.077 0.000 0.802 15 I N -5.121 115.388 120.570 -0.102 0.000 3.736 15 I HA 0.536 4.727 4.170 0.035 0.000 0.338 15 I C 1.401 177.576 176.117 0.096 0.000 1.558 15 I CA -0.581 60.688 61.300 -0.051 0.000 1.147 15 I CB 0.003 37.892 38.000 -0.185 0.000 1.275 15 I HN -0.308 nan 8.210 nan 0.000 0.454 16 A N 1.006 123.872 122.820 0.077 0.000 2.070 16 A HA -0.222 4.119 4.320 0.035 0.000 0.220 16 A C 2.326 179.972 177.584 0.103 0.000 1.159 16 A CA 1.750 53.841 52.037 0.090 0.000 0.656 16 A CB -0.395 18.636 19.000 0.053 0.000 0.800 16 A HN 0.719 nan 8.150 nan 0.000 0.453 17 Q N -1.435 118.406 119.800 0.069 0.000 2.167 17 Q HA -0.194 4.167 4.340 0.035 0.000 0.202 17 Q C 1.782 177.779 176.000 -0.005 0.000 0.970 17 Q CA 1.546 57.318 55.803 -0.052 0.000 0.855 17 Q CB -0.181 28.386 28.738 -0.286 0.000 0.911 17 Q HN 0.873 nan 8.270 nan 0.000 0.438 18 W N -0.496 120.870 121.300 0.110 0.000 2.388 18 W HA -0.004 4.677 4.660 0.035 0.000 0.294 18 W C 2.190 178.742 176.519 0.056 0.000 1.212 18 W CA 0.481 57.862 57.345 0.061 0.000 1.271 18 W CB -0.239 29.217 29.460 -0.007 0.000 1.126 18 W HN 0.306 nan 8.180 nan 0.000 0.535 19 G N 0.310 109.303 108.800 0.322 0.000 2.422 19 G HA2 -0.273 3.708 3.960 0.035 0.000 0.218 19 G HA3 -0.273 3.708 3.960 0.035 0.000 0.218 19 G C 1.070 176.181 174.900 0.350 0.000 1.146 19 G CA 1.443 46.725 45.100 0.303 0.000 0.769 19 G HN 0.104 nan 8.290 nan 0.000 0.547 20 D N 0.608 121.159 120.400 0.251 0.000 2.133 20 D HA -0.123 4.538 4.640 0.035 0.000 0.195 20 D C 2.589 179.007 176.300 0.197 0.000 0.997 20 D CA 0.947 55.068 54.000 0.201 0.000 0.840 20 D CB -0.302 40.559 40.800 0.101 0.000 0.947 20 D HN 0.328 nan 8.370 nan 0.000 0.452 21 M N 0.366 120.087 119.600 0.202 0.000 2.086 21 M HA -0.161 4.340 4.480 0.035 0.000 0.261 21 M C 2.259 178.646 176.300 0.144 0.000 1.067 21 M CA 1.289 56.705 55.300 0.193 0.000 1.116 21 M CB -0.244 32.550 32.600 0.325 0.000 1.348 21 M HN 0.023 nan 8.290 nan 0.000 0.407 22 E N 0.469 120.749 120.200 0.133 0.000 2.031 22 E HA -0.199 4.172 4.350 0.035 0.000 0.193 22 E C 1.822 178.342 176.600 -0.133 0.000 0.994 22 E CA 1.612 57.997 56.400 -0.024 0.000 0.800 22 E CB -0.113 29.491 29.700 -0.160 0.000 0.752 22 E HN 0.432 nan 8.360 nan 0.000 0.447 23 F N 1.210 121.190 119.950 0.052 0.000 2.171 23 F HA -0.145 4.402 4.527 0.034 0.000 0.300 23 F C 2.352 178.156 175.800 0.007 0.000 1.090 23 F CA 0.989 59.003 58.000 0.023 0.000 1.293 23 F CB -0.213 38.798 39.000 0.019 0.000 1.013 23 F HN 0.089 nan 8.300 nan 0.000 0.486 24 N N 0.228 119.022 118.700 0.157 0.000 2.166 24 N HA -0.115 4.647 4.740 0.035 0.000 0.186 24 N C 2.179 177.697 175.510 0.014 0.000 1.019 24 N CA 1.325 54.419 53.050 0.074 0.000 0.856 24 N CB -1.025 37.491 38.487 0.048 0.000 0.993 24 N HN 0.348 nan 8.380 nan 0.000 0.426 25 G N 0.446 109.237 108.800 -0.015 0.000 2.404 25 G HA2 -0.116 3.865 3.960 0.035 0.000 0.215 25 G HA3 -0.116 3.865 3.960 0.035 0.000 0.215 25 G C 1.658 176.526 174.900 -0.054 0.000 1.174 25 G CA 1.094 46.173 45.100 -0.034 0.000 0.780 25 G HN 0.425 nan 8.290 nan 0.000 0.537 26 A N 0.847 123.620 122.820 -0.078 0.000 1.908 26 A HA -0.059 4.282 4.320 0.035 0.000 0.218 26 A C 2.447 179.975 177.584 -0.094 0.000 1.181 26 A CA 1.836 53.804 52.037 -0.114 0.000 0.627 26 A CB -0.418 18.513 19.000 -0.115 0.000 0.818 26 A HN 0.359 nan 8.150 nan 0.000 0.445 27 R N -1.392 119.098 120.500 -0.016 0.000 2.075 27 R HA -0.144 4.217 4.340 0.035 0.000 0.232 27 R C 2.521 178.799 176.300 -0.036 0.000 1.126 27 R CA 1.600 57.700 56.100 -0.001 0.000 0.963 27 R CB -0.269 30.057 30.300 0.044 0.000 0.858 27 R HN 0.610 nan 8.270 nan 0.000 0.435 28 Q N 0.546 120.330 119.800 -0.026 0.000 2.124 28 Q HA -0.070 4.291 4.340 0.035 0.000 0.202 28 Q C 1.885 177.827 176.000 -0.097 0.000 0.977 28 Q CA 1.894 57.705 55.803 0.013 0.000 0.850 28 Q CB -0.174 28.633 28.738 0.115 0.000 0.901 28 Q HN 0.348 nan 8.270 nan 0.000 0.429 29 A N 0.105 122.657 122.820 -0.446 0.000 1.877 29 A HA -0.152 4.189 4.320 0.035 0.000 0.216 29 A C 2.121 179.492 177.584 -0.354 0.000 1.186 29 A CA 1.512 53.009 52.037 -0.899 0.000 0.620 29 A CB -0.736 17.593 19.000 -1.120 0.000 0.822 29 A HN 0.465 nan 8.150 nan 0.000 0.443 30 I N -0.581 119.856 120.570 -0.222 0.000 2.179 30 I HA -0.269 3.922 4.170 0.035 0.000 0.242 30 I C 2.563 178.638 176.117 -0.071 0.000 1.088 30 I CA 1.897 63.128 61.300 -0.115 0.000 1.357 30 I CB -0.246 37.712 38.000 -0.070 0.000 1.051 30 I HN 0.393 nan 8.210 nan 0.000 0.409 31 K N 0.867 121.235 120.400 -0.053 0.000 2.063 31 K HA -0.247 4.094 4.320 0.035 0.000 0.208 31 K C 1.641 178.237 176.600 -0.006 0.000 1.048 31 K CA 2.093 58.370 56.287 -0.017 0.000 0.928 31 K CB -0.041 32.459 32.500 -0.000 0.000 0.713 31 K HN 0.231 nan 8.250 nan 0.000 0.442 32 D N 0.467 120.864 120.400 -0.005 0.000 2.149 32 D HA -0.097 4.564 4.640 0.035 0.000 0.201 32 D C 1.926 178.236 176.300 0.018 0.000 0.972 32 D CA 0.991 55.014 54.000 0.038 0.000 0.835 32 D CB -0.041 40.830 40.800 0.117 0.000 0.966 32 D HN 0.295 nan 8.370 nan 0.000 0.476 33 I N 1.010 121.568 120.570 -0.021 0.000 2.252 33 I HA -0.213 3.978 4.170 0.035 0.000 0.245 33 I C 1.823 177.935 176.117 -0.009 0.000 1.102 33 I CA 0.703 61.992 61.300 -0.018 0.000 1.385 33 I CB -0.093 37.877 38.000 -0.051 0.000 1.064 33 I HN -0.088 nan 8.210 nan 0.000 0.414 34 N N 1.077 119.769 118.700 -0.013 0.000 2.244 34 N HA -0.090 4.672 4.740 0.035 0.000 0.183 34 N C 1.836 177.348 175.510 0.003 0.000 1.016 34 N CA 1.438 54.485 53.050 -0.005 0.000 0.866 34 N CB -0.321 38.162 38.487 -0.006 0.000 0.980 34 N HN 0.328 nan 8.380 nan 0.000 0.430 35 A N 0.854 123.679 122.820 0.008 0.000 2.014 35 A HA -0.037 4.304 4.320 0.035 0.000 0.218 35 A C 1.868 179.462 177.584 0.016 0.000 1.163 35 A CA 1.067 53.113 52.037 0.014 0.000 0.652 35 A CB -0.157 18.856 19.000 0.022 0.000 0.808 35 A HN 0.168 nan 8.150 nan 0.000 0.449 36 K N -1.390 119.020 120.400 0.018 0.000 2.458 36 K HA 0.224 4.565 4.320 0.035 0.000 0.194 36 K C 0.934 177.542 176.600 0.013 0.000 1.024 36 K CA 0.481 56.779 56.287 0.019 0.000 1.108 36 K CB 0.081 32.596 32.500 0.026 0.000 0.846 36 K HN 0.601 nan 8.250 nan 0.000 0.518 37 G N 0.041 108.846 108.800 0.009 0.000 2.260 37 G HA2 -0.148 3.833 3.960 0.035 0.000 0.179 37 G HA3 -0.148 3.833 3.960 0.035 0.000 0.179 37 G C 0.512 175.414 174.900 0.003 0.000 1.002 37 G CA -0.226 44.878 45.100 0.007 0.000 0.677 37 G HN 0.587 nan 8.290 nan 0.000 0.486 38 G N 0.136 108.937 108.800 0.000 0.000 2.569 38 G HA2 -0.069 3.912 3.960 0.035 0.000 0.259 38 G HA3 -0.069 3.912 3.960 0.035 0.000 0.259 38 G C 0.006 174.902 174.900 -0.007 0.000 1.263 38 G CA 0.071 45.168 45.100 -0.004 0.000 0.928 38 G HN 1.147 nan 8.290 nan 0.000 0.572 39 I N 1.549 122.114 120.570 -0.008 0.000 2.361 39 I HA 0.291 4.482 4.170 0.035 0.000 0.282 39 I C 0.820 176.935 176.117 -0.004 0.000 1.075 39 I CA -0.168 61.126 61.300 -0.012 0.000 1.205 39 I CB 0.215 38.203 38.000 -0.020 0.000 1.406 39 I HN 0.721 nan 8.210 nan 0.000 0.481 40 K N 4.256 124.655 120.400 -0.002 0.000 3.156 40 K HA -0.261 4.080 4.320 0.035 0.000 0.266 40 K C 1.088 177.690 176.600 0.003 0.000 0.966 40 K CA 0.610 56.898 56.287 0.001 0.000 0.719 40 K CB -1.292 31.209 32.500 0.001 0.000 1.333 40 K HN 1.099 nan 8.250 nan 0.000 0.468 41 G N -0.445 108.357 108.800 0.003 0.000 2.279 41 G HA2 -0.233 3.748 3.960 0.035 0.000 0.223 41 G HA3 -0.233 3.748 3.960 0.035 0.000 0.223 41 G C -0.249 174.654 174.900 0.006 0.000 1.015 41 G CA 0.140 45.243 45.100 0.005 0.000 0.621 41 G HN 0.413 nan 8.290 nan 0.000 0.506 42 D N 1.875 122.278 120.400 0.006 0.000 2.308 42 D HA 0.494 5.155 4.640 0.035 0.000 0.251 42 D C 0.418 176.722 176.300 0.007 0.000 1.127 42 D CA 0.148 54.154 54.000 0.010 0.000 0.876 42 D CB 1.123 41.932 40.800 0.015 0.000 1.176 42 D HN 0.042 nan 8.370 nan 0.000 0.446 43 K N 1.752 122.158 120.400 0.009 0.000 2.172 43 K HA 0.375 4.716 4.320 0.035 0.000 0.276 43 K C 0.128 176.734 176.600 0.010 0.000 1.013 43 K CA -0.604 55.686 56.287 0.006 0.000 0.913 43 K CB 1.112 33.615 32.500 0.005 0.000 1.055 43 K HN 0.346 nan 8.250 nan 0.000 0.461 44 L N 2.467 123.691 121.223 0.003 0.000 2.331 44 L HA 0.245 4.606 4.340 0.035 0.000 0.278 44 L C -0.145 176.731 176.870 0.010 0.000 1.106 44 L CA -0.740 54.104 54.840 0.007 0.000 0.824 44 L CB 0.800 42.850 42.059 -0.015 0.000 1.142 44 L HN 0.100 nan 8.230 nan 0.000 0.443 45 V N 2.513 122.442 119.914 0.024 0.000 2.407 45 V HA 0.411 4.552 4.120 0.035 0.000 0.291 45 V C 0.602 176.716 176.094 0.034 0.000 1.018 45 V CA -0.666 61.648 62.300 0.022 0.000 0.842 45 V CB 1.549 33.385 31.823 0.022 0.000 0.996 45 V HN 0.871 nan 8.190 nan 0.000 0.426 46 G N 3.599 112.417 108.800 0.030 0.000 2.380 46 G HA2 0.491 4.472 3.960 0.035 0.000 0.262 46 G HA3 0.491 4.472 3.960 0.035 0.000 0.262 46 G C -0.655 174.274 174.900 0.048 0.000 1.243 46 G CA -0.155 44.975 45.100 0.050 0.000 0.865 46 G HN 0.572 nan 8.290 nan 0.000 0.513 47 V N 3.275 123.237 119.914 0.079 0.000 2.407 47 V HA 0.292 4.433 4.120 0.035 0.000 0.291 47 V C -0.134 175.990 176.094 0.049 0.000 1.018 47 V CA -0.774 61.536 62.300 0.017 0.000 0.842 47 V CB 1.418 33.275 31.823 0.057 0.000 0.996 47 V HN 0.814 nan 8.190 nan 0.000 0.426 48 E N 4.223 124.381 120.200 -0.069 0.000 2.197 48 E HA 0.563 4.934 4.350 0.035 0.000 0.281 48 E C -1.640 174.867 176.600 -0.154 0.000 0.995 48 E CA -0.466 55.977 56.400 0.073 0.000 0.808 48 E CB 1.804 31.490 29.700 -0.024 0.000 1.093 48 E HN 0.639 nan 8.360 nan 0.000 0.394 49 Y N 0.731 121.098 120.300 0.111 0.000 2.425 49 Y HA 0.189 4.759 4.550 0.033 0.000 0.344 49 Y C -0.268 175.679 175.900 0.079 0.000 0.969 49 Y CA -1.191 56.942 58.100 0.056 0.000 1.052 49 Y CB 1.728 40.217 38.460 0.050 0.000 1.215 49 Y HN 0.428 nan 8.280 nan 0.000 0.451 50 D N 2.244 122.741 120.400 0.160 0.000 2.317 50 D HA 0.093 4.754 4.640 0.035 0.000 0.234 50 D C 0.060 176.446 176.300 0.143 0.000 1.112 50 D CA -0.527 53.542 54.000 0.116 0.000 0.840 50 D CB 0.855 41.667 40.800 0.019 0.000 1.078 50 D HN 0.656 nan 8.370 nan 0.000 0.486 51 D N 3.239 123.732 120.400 0.157 0.000 2.340 51 D HA 0.101 4.763 4.640 0.035 0.000 0.217 51 D C 1.082 177.451 176.300 0.115 0.000 1.081 51 D CA 0.256 54.349 54.000 0.154 0.000 0.842 51 D CB -0.290 40.652 40.800 0.237 0.000 0.934 51 D HN 0.409 nan 8.370 nan 0.000 0.511 52 A N -0.566 122.310 122.820 0.093 0.000 2.765 52 A HA -0.323 4.019 4.320 0.035 0.000 0.286 52 A C 1.446 179.057 177.584 0.046 0.000 1.457 52 A CA 0.638 52.711 52.037 0.060 0.000 0.899 52 A CB -2.734 16.291 19.000 0.041 0.000 0.983 52 A HN 0.794 nan 8.150 nan 0.000 0.584 53 c N -1.373 117.266 118.600 0.065 0.000 4.114 53 c HA -0.140 4.451 4.570 0.035 0.000 0.300 53 c C 0.341 174.450 174.090 0.031 0.000 1.423 53 c CA 1.616 57.968 56.329 0.037 0.000 2.034 53 c CB -2.324 40.165 42.510 -0.034 0.000 1.299 53 c HN 1.155 nan 8.230 nan 0.000 0.727 54 D N -1.078 119.354 120.400 0.053 0.000 2.502 54 D HA 0.465 5.126 4.640 0.035 0.000 0.249 54 D C -0.998 175.326 176.300 0.041 0.000 1.092 54 D CA -1.710 52.315 54.000 0.041 0.000 0.839 54 D CB 1.610 42.432 40.800 0.037 0.000 1.264 54 D HN -0.018 nan 8.370 nan 0.000 0.511 55 P HA -0.177 nan 4.420 nan 0.000 0.215 55 P C 1.075 178.377 177.300 0.002 0.000 1.153 55 P CA 1.146 64.252 63.100 0.009 0.000 0.853 55 P CB 0.216 31.921 31.700 0.009 0.000 0.788 56 K N -0.079 120.328 120.400 0.012 0.000 2.057 56 K HA -0.167 4.174 4.320 0.035 0.000 0.206 56 K C 2.130 178.742 176.600 0.018 0.000 1.050 56 K CA 1.339 57.631 56.287 0.008 0.000 0.935 56 K CB -0.214 32.292 32.500 0.011 0.000 0.715 56 K HN 0.124 nan 8.250 nan 0.000 0.439 57 Q N -0.195 119.626 119.800 0.036 0.000 2.119 57 Q HA -0.096 4.265 4.340 0.035 0.000 0.201 57 Q C 2.099 178.146 176.000 0.079 0.000 0.972 57 Q CA 1.186 57.022 55.803 0.056 0.000 0.847 57 Q CB -0.087 28.690 28.738 0.066 0.000 0.903 57 Q HN 0.395 nan 8.270 nan 0.000 0.433 58 A N 0.521 123.392 122.820 0.086 0.000 1.883 58 A HA -0.179 4.162 4.320 0.035 0.000 0.217 58 A C 2.335 179.933 177.584 0.023 0.000 1.186 58 A CA 1.551 53.660 52.037 0.120 0.000 0.624 58 A CB -0.859 18.149 19.000 0.014 0.000 0.822 58 A HN 0.221 nan 8.150 nan 0.000 0.444 59 V N -0.188 119.699 119.914 -0.045 0.000 2.332 59 V HA -0.289 3.853 4.120 0.035 0.000 0.248 59 V C 3.048 179.115 176.094 -0.045 0.000 1.055 59 V CA 2.069 64.320 62.300 -0.081 0.000 1.038 59 V CB -1.254 30.528 31.823 -0.068 0.000 0.651 59 V HN 0.645 nan 8.190 nan 0.000 0.450 60 A N -0.468 122.351 122.820 -0.001 0.000 1.902 60 A HA -0.151 4.190 4.320 0.035 0.000 0.217 60 A C 2.401 180.003 177.584 0.031 0.000 1.181 60 A CA 2.004 54.051 52.037 0.016 0.000 0.623 60 A CB -0.647 18.373 19.000 0.034 0.000 0.818 60 A HN 0.331 nan 8.150 nan 0.000 0.443 61 V N -0.134 119.816 119.914 0.061 0.000 2.295 61 V HA -0.256 3.885 4.120 0.035 0.000 0.246 61 V C 3.079 179.155 176.094 -0.030 0.000 1.049 61 V CA 1.960 64.285 62.300 0.040 0.000 1.024 61 V CB -1.208 30.680 31.823 0.107 0.000 0.648 61 V HN 0.622 nan 8.190 nan 0.000 0.447 62 A N 0.220 123.047 122.820 0.013 0.000 1.908 62 A HA -0.310 4.032 4.320 0.035 0.000 0.218 62 A C 2.024 179.568 177.584 -0.066 0.000 1.181 62 A CA 2.504 54.494 52.037 -0.077 0.000 0.627 62 A CB -0.919 17.780 19.000 -0.501 0.000 0.818 62 A HN 0.703 nan 8.150 nan 0.000 0.445 63 N N -0.869 117.788 118.700 -0.072 0.000 2.120 63 N HA -0.158 4.603 4.740 0.035 0.000 0.188 63 N C 1.865 177.370 175.510 -0.009 0.000 1.024 63 N CA 1.423 54.448 53.050 -0.042 0.000 0.852 63 N CB -0.148 38.317 38.487 -0.036 0.000 1.003 63 N HN 0.589 nan 8.380 nan 0.000 0.424 64 K N 1.241 121.643 120.400 0.003 0.000 2.026 64 K HA -0.088 4.253 4.320 0.035 0.000 0.208 64 K C 1.845 178.458 176.600 0.022 0.000 1.048 64 K CA 1.054 57.367 56.287 0.043 0.000 0.929 64 K CB -0.063 32.507 32.500 0.116 0.000 0.713 64 K HN 0.120 nan 8.250 nan 0.000 0.439 65 I N 0.592 121.110 120.570 -0.088 0.000 2.208 65 I HA -0.292 3.899 4.170 0.035 0.000 0.245 65 I C 2.138 178.261 176.117 0.009 0.000 1.097 65 I CA 0.947 62.194 61.300 -0.088 0.000 1.363 65 I CB -0.139 37.767 38.000 -0.158 0.000 1.051 65 I HN 0.027 nan 8.210 nan 0.000 0.413 66 V N 0.741 120.672 119.914 0.029 0.000 2.295 66 V HA -0.323 3.818 4.120 0.035 0.000 0.246 66 V C 2.247 178.345 176.094 0.006 0.000 1.049 66 V CA 2.212 64.522 62.300 0.018 0.000 1.024 66 V CB -0.878 30.949 31.823 0.007 0.000 0.648 66 V HN 0.536 nan 8.190 nan 0.000 0.447 67 N N 0.018 118.726 118.700 0.013 0.000 2.166 67 N HA -0.200 4.561 4.740 0.035 0.000 0.186 67 N C 1.306 176.832 175.510 0.026 0.000 1.019 67 N CA 1.509 54.569 53.050 0.017 0.000 0.856 67 N CB -0.057 38.444 38.487 0.024 0.000 0.993 67 N HN 0.460 nan 8.380 nan 0.000 0.426 68 D N -0.420 120.008 120.400 0.046 0.000 2.348 68 D HA 0.031 4.692 4.640 0.035 0.000 0.216 68 D C 1.221 177.538 176.300 0.028 0.000 0.970 68 D CA 0.845 54.882 54.000 0.061 0.000 0.889 68 D CB -0.234 40.648 40.800 0.135 0.000 0.912 68 D HN 0.479 nan 8.370 nan 0.000 0.524 69 G N 0.792 109.593 108.800 0.001 0.000 2.143 69 G HA2 -0.302 3.679 3.960 0.035 0.000 0.249 69 G HA3 -0.302 3.679 3.960 0.035 0.000 0.249 69 G C 0.358 175.218 174.900 -0.066 0.000 0.981 69 G CA -0.091 44.991 45.100 -0.030 0.000 0.665 69 G HN 0.363 nan 8.290 nan 0.000 0.528 70 I N 0.208 120.744 120.570 -0.057 0.000 2.529 70 I HA 0.219 4.410 4.170 0.035 0.000 0.284 70 I C 1.461 177.447 176.117 -0.218 0.000 1.082 70 I CA 0.012 61.245 61.300 -0.112 0.000 1.406 70 I CB 1.143 39.128 38.000 -0.024 0.000 1.405 70 I HN 0.018 nan 8.210 nan 0.000 0.548 71 K N 5.313 125.441 120.400 -0.453 0.000 2.354 71 K HA 0.182 4.523 4.320 0.035 0.000 0.194 71 K C -0.815 175.454 176.600 -0.552 0.000 1.038 71 K CA 0.356 56.279 56.287 -0.607 0.000 1.052 71 K CB 0.462 32.401 32.500 -0.935 0.000 0.861 71 K HN 0.462 nan 8.250 nan 0.000 0.535 72 Y N 0.104 120.353 120.300 -0.085 0.000 2.406 72 Y HA 0.420 4.969 4.550 -0.001 0.000 0.340 72 Y C -0.545 175.266 175.900 -0.149 0.000 0.975 72 Y CA -1.407 56.626 58.100 -0.112 0.000 1.056 72 Y CB 2.045 40.461 38.460 -0.072 0.000 1.210 72 Y HN -0.400 nan 8.280 nan 0.000 0.448 73 V N 5.086 124.962 119.914 -0.064 0.000 2.483 73 V HA 0.349 4.490 4.120 0.035 0.000 0.297 73 V C -0.559 175.480 176.094 -0.092 0.000 1.027 73 V CA -0.735 61.468 62.300 -0.162 0.000 0.855 73 V CB 1.821 33.366 31.823 -0.464 0.000 0.995 73 V HN 0.588 nan 8.190 nan 0.000 0.424 74 I N 4.783 125.318 120.570 -0.059 0.000 2.287 74 I HA 0.774 4.965 4.170 0.035 0.000 0.290 74 I C 0.750 176.823 176.117 -0.072 0.000 1.069 74 I CA 0.521 61.789 61.300 -0.053 0.000 1.237 74 I CB 0.359 38.323 38.000 -0.060 0.000 1.418 74 I HN 0.873 nan 8.210 nan 0.000 0.481 75 G N 5.691 114.480 108.800 -0.018 0.000 2.320 75 G HA2 0.176 4.157 3.960 0.035 0.000 0.297 75 G HA3 0.176 4.157 3.960 0.035 0.000 0.297 75 G C -0.810 174.223 174.900 0.222 0.000 1.344 75 G CA -0.782 44.328 45.100 0.016 0.000 0.851 75 G HN 0.531 nan 8.290 nan 0.000 0.567 76 H N -1.310 117.808 119.070 0.080 0.000 2.277 76 H HA 0.428 5.004 4.556 0.033 0.000 0.301 76 H C 1.245 176.578 175.328 0.008 0.000 1.655 76 H CA -0.133 55.949 56.048 0.056 0.000 1.483 76 H CB 1.328 31.138 29.762 0.081 0.000 1.741 76 H HN 0.267 nan 8.280 nan 0.000 0.712 77 L N -0.196 121.094 121.223 0.111 0.000 2.269 77 L HA 0.165 4.526 4.340 0.035 0.000 0.200 77 L C 0.418 177.248 176.870 -0.066 0.000 1.069 77 L CA 0.992 55.824 54.840 -0.013 0.000 0.804 77 L CB 0.417 42.461 42.059 -0.025 0.000 0.987 77 L HN 0.424 nan 8.230 nan 0.000 0.468 78 c N -0.902 117.682 118.600 -0.027 0.000 2.358 78 c HA 0.399 4.990 4.570 0.035 0.000 0.354 78 c C 2.170 176.266 174.090 0.011 0.000 1.183 78 c CA -0.403 55.893 56.329 -0.054 0.000 2.150 78 c CB 1.309 43.795 42.510 -0.040 0.000 2.361 78 c HN 0.462 nan 8.230 nan 0.000 0.535 79 S N 1.447 117.165 115.700 0.031 0.000 2.356 79 S HA -0.149 4.342 4.470 0.035 0.000 0.223 79 S C 2.043 176.674 174.600 0.052 0.000 1.032 79 S CA 1.975 60.213 58.200 0.062 0.000 1.005 79 S CB -0.289 62.983 63.200 0.120 0.000 0.867 79 S HN 0.970 nan 8.310 nan 0.000 0.449 80 S N 1.510 117.252 115.700 0.069 0.000 2.522 80 S HA -0.011 4.480 4.470 0.035 0.000 0.227 80 S C 1.817 176.426 174.600 0.015 0.000 0.986 80 S CA 0.963 59.191 58.200 0.048 0.000 0.929 80 S CB -0.328 62.917 63.200 0.075 0.000 0.769 80 S HN 0.567 nan 8.310 nan 0.000 0.529 81 S N 1.075 116.783 115.700 0.013 0.000 2.404 81 S HA -0.011 4.481 4.470 0.035 0.000 0.223 81 S C 1.835 176.343 174.600 -0.153 0.000 1.040 81 S CA 0.884 59.071 58.200 -0.023 0.000 0.957 81 S CB -1.262 61.978 63.200 0.066 0.000 0.826 81 S HN 0.451 nan 8.310 nan 0.000 0.491 82 T N 2.191 116.701 114.554 -0.073 0.000 2.777 82 T HA -0.076 4.295 4.350 0.035 0.000 0.266 82 T C 1.938 176.586 174.700 -0.086 0.000 1.040 82 T CA 1.590 63.639 62.100 -0.085 0.000 1.141 82 T CB -0.363 68.538 68.868 0.056 0.000 0.868 82 T HN 0.563 nan 8.240 nan 0.000 0.444 83 Q N 0.658 120.430 119.800 -0.047 0.000 2.016 83 Q HA -0.051 4.310 4.340 0.035 0.000 0.200 83 Q C -0.638 175.331 176.000 -0.052 0.000 0.978 83 Q CA 1.223 57.007 55.803 -0.031 0.000 0.833 83 Q CB -0.578 28.146 28.738 -0.024 0.000 0.895 83 Q HN 0.363 nan 8.270 nan 0.000 0.427 84 P HA -0.110 nan 4.420 nan 0.000 0.218 84 P C 0.754 177.944 177.300 -0.183 0.000 1.149 84 P CA 1.778 64.820 63.100 -0.098 0.000 0.817 84 P CB -0.103 31.543 31.700 -0.089 0.000 0.785 85 A N 1.239 123.879 122.820 -0.300 0.000 1.902 85 A HA -0.168 4.173 4.320 0.035 0.000 0.217 85 A C 2.507 179.796 177.584 -0.491 0.000 1.181 85 A CA 2.379 54.106 52.037 -0.518 0.000 0.623 85 A CB -1.611 16.895 19.000 -0.824 0.000 0.818 85 A HN 0.387 nan 8.150 nan 0.000 0.443 86 S N 0.346 115.970 115.700 -0.126 0.000 2.419 86 S HA -0.211 4.280 4.470 0.035 0.000 0.235 86 S C 1.343 176.013 174.600 0.118 0.000 1.019 86 S CA 1.521 59.800 58.200 0.131 0.000 0.982 86 S CB -0.546 62.793 63.200 0.232 0.000 0.789 86 S HN 0.536 nan 8.310 nan 0.000 0.490 87 D N 1.845 122.283 120.400 0.063 0.000 2.117 87 D HA 0.019 4.681 4.640 0.035 0.000 0.197 87 D C 1.915 178.142 176.300 -0.121 0.000 0.987 87 D CA 1.210 55.240 54.000 0.050 0.000 0.829 87 D CB -0.378 40.446 40.800 0.040 0.000 0.961 87 D HN 0.481 nan 8.370 nan 0.000 0.460 88 I N -0.040 120.402 120.570 -0.214 0.000 2.202 88 I HA -0.264 3.927 4.170 0.035 0.000 0.242 88 I C 2.236 178.235 176.117 -0.196 0.000 1.091 88 I CA 0.931 62.081 61.300 -0.251 0.000 1.368 88 I CB -0.323 37.468 38.000 -0.348 0.000 1.058 88 I HN 0.038 nan 8.210 nan 0.000 0.410 89 Y N 0.525 120.770 120.300 -0.092 0.000 2.145 89 Y HA -0.302 4.272 4.550 0.038 0.000 0.286 89 Y C 2.689 178.449 175.900 -0.234 0.000 1.145 89 Y CA 0.979 59.012 58.100 -0.112 0.000 1.148 89 Y CB -0.288 38.152 38.460 -0.033 0.000 0.981 89 Y HN 0.124 nan 8.280 nan 0.000 0.507 90 E N 0.834 120.958 120.200 -0.128 0.000 2.085 90 E HA -0.201 4.170 4.350 0.035 0.000 0.194 90 E C 1.436 177.775 176.600 -0.435 0.000 0.994 90 E CA 1.833 58.001 56.400 -0.386 0.000 0.801 90 E CB -0.249 29.030 29.700 -0.701 0.000 0.743 90 E HN 0.314 nan 8.360 nan 0.000 0.453 91 D N -0.007 120.216 120.400 -0.296 0.000 2.149 91 D HA -0.099 4.562 4.640 0.035 0.000 0.201 91 D C 1.297 177.482 176.300 -0.192 0.000 0.972 91 D CA 0.892 54.761 54.000 -0.219 0.000 0.835 91 D CB -0.049 40.658 40.800 -0.156 0.000 0.966 91 D HN 0.245 nan 8.370 nan 0.000 0.476 92 E N -0.338 119.758 120.200 -0.174 0.000 2.489 92 E HA 0.160 4.531 4.350 0.035 0.000 0.193 92 E C 1.062 177.563 176.600 -0.165 0.000 1.057 92 E CA 0.358 56.682 56.400 -0.128 0.000 0.866 92 E CB 0.495 30.158 29.700 -0.062 0.000 0.916 92 E HN 0.270 nan 8.360 nan 0.000 0.500 93 G N 1.937 110.526 108.800 -0.351 0.000 2.160 93 G HA2 -0.278 3.703 3.960 0.035 0.000 0.244 93 G HA3 -0.278 3.703 3.960 0.035 0.000 0.244 93 G C 0.173 174.999 174.900 -0.122 0.000 1.022 93 G CA 0.076 44.956 45.100 -0.368 0.000 0.741 93 G HN 0.248 nan 8.290 nan 0.000 0.508 94 I N 0.318 120.818 120.570 -0.116 0.000 2.359 94 I HA 0.443 4.634 4.170 0.035 0.000 0.294 94 I C 0.859 177.002 176.117 0.043 0.000 0.987 94 I CA -0.991 60.295 61.300 -0.023 0.000 1.225 94 I CB 1.667 39.647 38.000 -0.033 0.000 1.366 94 I HN 0.195 nan 8.210 nan 0.000 0.466 95 L N 7.383 128.654 121.223 0.081 0.000 2.410 95 L HA 0.359 4.720 4.340 0.035 0.000 0.273 95 L C -0.462 176.385 176.870 -0.039 0.000 1.152 95 L CA 0.265 55.161 54.840 0.094 0.000 0.855 95 L CB 0.417 42.576 42.059 0.166 0.000 1.129 95 L HN 0.667 nan 8.230 nan 0.000 0.463 96 M N 7.113 126.701 119.600 -0.021 0.000 2.165 96 M HA 0.450 4.951 4.480 0.035 0.000 0.283 96 M C -1.712 174.593 176.300 0.009 0.000 0.978 96 M CA -0.410 54.856 55.300 -0.058 0.000 0.948 96 M CB 1.413 34.016 32.600 0.005 0.000 1.599 96 M HN 0.546 nan 8.290 nan 0.000 0.450 97 I N 2.942 123.509 120.570 -0.005 0.000 2.382 97 I HA 0.246 4.437 4.170 0.035 0.000 0.285 97 I C -0.032 176.118 176.117 0.055 0.000 1.007 97 I CA -0.439 60.872 61.300 0.019 0.000 1.142 97 I CB 1.984 39.977 38.000 -0.012 0.000 1.289 97 I HN 0.580 nan 8.210 nan 0.000 0.453 98 S N 8.059 123.814 115.700 0.091 0.000 2.475 98 S HA 0.407 4.898 4.470 0.035 0.000 0.281 98 S C -1.607 173.058 174.600 0.107 0.000 1.198 98 S CA -1.388 56.871 58.200 0.098 0.000 1.063 98 S CB 0.954 64.220 63.200 0.110 0.000 0.972 98 S HN 0.441 nan 8.310 nan 0.000 0.486 99 P HA 0.273 nan 4.420 nan 0.000 0.255 99 P C 0.754 178.194 177.300 0.232 0.000 1.248 99 P CA 0.160 63.352 63.100 0.153 0.000 0.807 99 P CB 0.231 32.004 31.700 0.122 0.000 1.150 100 G N -0.507 108.361 108.800 0.113 0.000 2.597 100 G HA2 0.354 4.336 3.960 0.035 0.000 0.196 100 G HA3 0.354 4.336 3.960 0.035 0.000 0.196 100 G C 0.315 175.184 174.900 -0.052 0.000 1.176 100 G CA 0.300 45.382 45.100 -0.029 0.000 0.747 100 G HN 0.352 nan 8.290 nan 0.000 0.821 101 A N 1.249 124.078 122.820 0.015 0.000 2.404 101 A HA 0.531 4.872 4.320 0.035 0.000 0.273 101 A C 1.285 178.906 177.584 0.062 0.000 1.144 101 A CA 0.799 52.850 52.037 0.023 0.000 0.806 101 A CB 0.326 19.356 19.000 0.049 0.000 1.080 101 A HN 0.482 nan 8.150 nan 0.000 0.509 102 T N -0.245 114.366 114.554 0.094 0.000 2.985 102 T HA 0.084 4.455 4.350 0.035 0.000 0.254 102 T C 0.660 175.430 174.700 0.116 0.000 1.021 102 T CA -0.081 62.099 62.100 0.133 0.000 0.957 102 T CB -0.319 68.676 68.868 0.213 0.000 1.047 102 T HN 0.632 nan 8.240 nan 0.000 0.511 103 N N 2.880 121.654 118.700 0.124 0.000 2.483 103 N HA 0.067 4.828 4.740 0.035 0.000 0.264 103 N C -1.876 173.659 175.510 0.042 0.000 1.197 103 N CA -1.148 51.950 53.050 0.079 0.000 0.927 103 N CB 1.628 40.166 38.487 0.085 0.000 1.065 103 N HN -0.022 nan 8.380 nan 0.000 0.461 104 P HA -0.113 nan 4.420 nan 0.000 0.219 104 P C 0.852 178.149 177.300 -0.004 0.000 1.146 104 P CA 1.043 64.150 63.100 0.012 0.000 0.808 104 P CB 0.226 31.927 31.700 0.002 0.000 0.779 105 E N -0.460 119.730 120.200 -0.017 0.000 2.204 105 E HA -0.168 4.203 4.350 0.035 0.000 0.194 105 E C 1.819 178.374 176.600 -0.075 0.000 0.989 105 E CA 0.327 56.701 56.400 -0.044 0.000 0.824 105 E CB -0.522 29.152 29.700 -0.043 0.000 0.756 105 E HN 0.012 nan 8.360 nan 0.000 0.477 106 L N 1.038 122.232 121.223 -0.049 0.000 2.051 106 L HA -0.197 4.164 4.340 0.035 0.000 0.214 106 L C 2.073 178.888 176.870 -0.092 0.000 1.076 106 L CA 2.562 57.364 54.840 -0.062 0.000 0.758 106 L CB -0.610 41.452 42.059 0.005 0.000 0.890 106 L HN 0.261 nan 8.230 nan 0.000 0.433 107 T N -4.286 110.244 114.554 -0.040 0.000 3.214 107 T HA 0.197 4.568 4.350 0.035 0.000 0.264 107 T C 1.011 175.696 174.700 -0.025 0.000 1.012 107 T CA -0.173 61.920 62.100 -0.012 0.000 0.901 107 T CB 0.018 68.912 68.868 0.045 0.000 1.070 107 T HN 0.468 nan 8.240 nan 0.000 0.561 108 Q N 0.481 120.240 119.800 -0.067 0.000 2.155 108 Q HA 0.324 4.685 4.340 0.035 0.000 0.220 108 Q C 0.980 176.934 176.000 -0.077 0.000 0.819 108 Q CA -0.180 55.594 55.803 -0.048 0.000 1.032 108 Q CB 0.578 29.293 28.738 -0.038 0.000 1.151 108 Q HN 0.409 nan 8.270 nan 0.000 0.487 109 R N -0.932 119.479 120.500 -0.149 0.000 2.577 109 R HA 0.201 4.562 4.340 0.035 0.000 0.344 109 R C 0.723 177.006 176.300 -0.028 0.000 1.037 109 R CA 0.387 56.382 56.100 -0.175 0.000 1.102 109 R CB 1.025 31.067 30.300 -0.429 0.000 1.313 109 R HN 0.275 nan 8.270 nan 0.000 0.561 110 G N 0.622 109.447 108.800 0.042 0.000 2.162 110 G HA2 -0.336 3.645 3.960 0.035 0.000 0.260 110 G HA3 -0.336 3.645 3.960 0.035 0.000 0.260 110 G C 0.032 175.092 174.900 0.268 0.000 0.976 110 G CA -0.137 45.045 45.100 0.136 0.000 0.655 110 G HN 0.408 nan 8.290 nan 0.000 0.533 111 Y N 0.085 120.415 120.300 0.050 0.000 2.397 111 Y HA 0.233 4.806 4.550 0.039 0.000 0.335 111 Y C 1.705 177.648 175.900 0.070 0.000 1.213 111 Y CA -0.457 57.688 58.100 0.075 0.000 1.391 111 Y CB 0.640 39.148 38.460 0.081 0.000 1.293 111 Y HN 0.083 nan 8.280 nan 0.000 0.557 112 Q N 1.029 120.956 119.800 0.212 0.000 2.350 112 Q HA 0.005 4.366 4.340 0.035 0.000 0.225 112 Q C 0.575 176.533 176.000 -0.070 0.000 0.878 112 Q CA 0.716 56.545 55.803 0.044 0.000 0.935 112 Q CB 0.363 29.078 28.738 -0.040 0.000 1.099 112 Q HN 0.811 nan 8.270 nan 0.000 0.527 113 H N -0.791 118.299 119.070 0.033 0.000 2.594 113 H HA 0.233 4.803 4.556 0.022 0.000 0.279 113 H C -0.187 175.161 175.328 0.034 0.000 1.042 113 H CA -0.080 55.977 56.048 0.015 0.000 1.177 113 H CB 0.876 30.642 29.762 0.007 0.000 1.524 113 H HN -0.029 nan 8.280 nan 0.000 0.537 114 I N 1.413 122.080 120.570 0.162 0.000 2.441 114 I HA 0.367 4.558 4.170 0.035 0.000 0.295 114 I C -0.019 176.134 176.117 0.060 0.000 0.994 114 I CA -0.666 60.720 61.300 0.144 0.000 1.144 114 I CB 1.036 39.173 38.000 0.229 0.000 1.314 114 I HN 0.127 nan 8.210 nan 0.000 0.445 115 M N 5.923 125.541 119.600 0.031 0.000 2.779 115 M HA 0.656 5.157 4.480 0.035 0.000 0.277 115 M C -0.955 175.406 176.300 0.102 0.000 1.284 115 M CA -0.902 54.404 55.300 0.009 0.000 0.801 115 M CB 3.249 35.711 32.600 -0.230 0.000 1.712 115 M HN 0.395 nan 8.290 nan 0.000 0.453 116 R N -0.938 119.694 120.500 0.219 0.000 2.740 116 R HA 0.596 4.957 4.340 0.035 0.000 0.273 116 R C -0.232 176.290 176.300 0.371 0.000 0.998 116 R CA -0.778 55.458 56.100 0.228 0.000 0.900 116 R CB 1.346 31.735 30.300 0.150 0.000 1.223 116 R HN 0.832 nan 8.270 nan 0.000 0.466 117 T N -2.715 111.994 114.554 0.258 0.000 3.054 117 T HA 0.312 4.684 4.350 0.035 0.000 0.255 117 T C 0.853 175.599 174.700 0.076 0.000 1.035 117 T CA -0.026 62.205 62.100 0.219 0.000 0.941 117 T CB 0.422 69.422 68.868 0.220 0.000 1.026 117 T HN 0.621 nan 8.240 nan 0.000 0.533 118 A N 1.132 123.962 122.820 0.016 0.000 2.332 118 A HA 0.730 5.071 4.320 0.035 0.000 0.258 118 A C 1.054 178.310 177.584 -0.547 0.000 1.087 118 A CA -0.166 51.768 52.037 -0.172 0.000 0.802 118 A CB -0.233 18.812 19.000 0.074 0.000 1.042 118 A HN 0.495 nan 8.150 nan 0.000 0.489 119 G N -0.846 107.250 108.800 -1.173 0.000 2.553 119 G HA2 0.493 4.474 3.960 0.035 0.000 0.278 119 G HA3 0.493 4.474 3.960 0.035 0.000 0.278 119 G C -0.395 174.487 174.900 -0.029 0.000 1.349 119 G CA -0.637 43.953 45.100 -0.850 0.000 1.037 119 G HN 0.693 nan 8.290 nan 0.000 0.508 120 L N -0.607 120.739 121.223 0.205 0.000 2.362 120 L HA 0.318 4.679 4.340 0.035 0.000 0.271 120 L C 0.221 177.154 176.870 0.106 0.000 1.002 120 L CA -0.825 54.103 54.840 0.147 0.000 0.818 120 L CB 2.379 44.505 42.059 0.111 0.000 1.298 120 L HN 0.425 nan 8.230 nan 0.000 0.420 121 D N -0.160 120.245 120.400 0.010 0.000 2.348 121 D HA -0.102 4.560 4.640 0.035 0.000 0.216 121 D C 1.839 178.095 176.300 -0.073 0.000 0.970 121 D CA 1.057 54.997 54.000 -0.100 0.000 0.889 121 D CB 0.256 40.993 40.800 -0.105 0.000 0.912 121 D HN 0.607 nan 8.370 nan 0.000 0.524 122 S N -0.673 115.019 115.700 -0.012 0.000 2.547 122 S HA -0.067 4.425 4.470 0.035 0.000 0.235 122 S C 1.862 176.479 174.600 0.028 0.000 0.980 122 S CA 0.854 59.053 58.200 -0.001 0.000 0.941 122 S CB 0.211 63.420 63.200 0.014 0.000 0.763 122 S HN 0.127 nan 8.310 nan 0.000 0.532 123 S N 0.546 116.288 115.700 0.070 0.000 2.545 123 S HA 0.110 4.601 4.470 0.035 0.000 0.232 123 S C 1.962 176.604 174.600 0.071 0.000 1.070 123 S CA 0.308 58.587 58.200 0.133 0.000 0.923 123 S CB -0.412 62.957 63.200 0.282 0.000 0.806 123 S HN 0.554 nan 8.310 nan 0.000 0.506 124 Q N 0.534 120.250 119.800 -0.140 0.000 2.084 124 Q HA -0.011 4.350 4.340 0.035 0.000 0.202 124 Q C 2.012 177.895 176.000 -0.196 0.000 0.978 124 Q CA 1.767 57.306 55.803 -0.440 0.000 0.844 124 Q CB -0.805 27.305 28.738 -1.045 0.000 0.898 124 Q HN 0.664 nan 8.270 nan 0.000 0.426 125 G N 0.916 109.613 108.800 -0.171 0.000 2.453 125 G HA2 -0.193 3.788 3.960 0.035 0.000 0.215 125 G HA3 -0.193 3.788 3.960 0.035 0.000 0.215 125 G C -1.004 173.826 174.900 -0.117 0.000 1.201 125 G CA 0.717 45.718 45.100 -0.166 0.000 0.784 125 G HN 0.389 nan 8.290 nan 0.000 0.545 126 P HA -0.047 nan 4.420 nan 0.000 0.216 126 P C 2.022 179.323 177.300 0.002 0.000 1.150 126 P CA 1.663 64.743 63.100 -0.033 0.000 0.837 126 P CB -0.173 31.521 31.700 -0.010 0.000 0.786 127 T N -0.844 113.730 114.554 0.033 0.000 2.746 127 T HA -0.134 4.237 4.350 0.035 0.000 0.267 127 T C 1.855 176.612 174.700 0.095 0.000 1.039 127 T CA 1.611 63.760 62.100 0.083 0.000 1.142 127 T CB -0.854 68.096 68.868 0.137 0.000 0.866 127 T HN 0.051 nan 8.240 nan 0.000 0.444 128 A N 1.419 124.275 122.820 0.060 0.000 1.902 128 A HA 0.166 4.507 4.320 0.035 0.000 0.217 128 A C 2.646 180.270 177.584 0.066 0.000 1.181 128 A CA 1.822 53.923 52.037 0.107 0.000 0.623 128 A CB -1.126 17.927 19.000 0.089 0.000 0.818 128 A HN 0.498 nan 8.150 nan 0.000 0.443 129 A N -0.008 122.791 122.820 -0.035 0.000 1.877 129 A HA -0.202 4.139 4.320 0.035 0.000 0.216 129 A C 2.136 179.699 177.584 -0.036 0.000 1.186 129 A CA 2.161 54.159 52.037 -0.064 0.000 0.620 129 A CB -0.532 18.413 19.000 -0.092 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 K N -1.803 118.597 120.400 0.000 0.000 2.032 130 K HA -0.238 4.103 4.320 0.035 0.000 0.209 130 K C 1.948 178.552 176.600 0.006 0.000 1.048 130 K CA 2.005 58.294 56.287 0.003 0.000 0.927 130 K CB -0.430 32.088 32.500 0.031 0.000 0.712 130 K HN 0.531 nan 8.250 nan 0.000 0.441 131 Y N 1.089 121.372 120.300 -0.029 0.000 2.242 131 Y HA -0.129 4.442 4.550 0.035 0.000 0.291 131 Y C 1.783 177.643 175.900 -0.066 0.000 1.137 131 Y CA 1.575 59.662 58.100 -0.020 0.000 1.181 131 Y CB 0.019 38.495 38.460 0.028 0.000 0.989 131 Y HN 0.033 nan 8.280 nan 0.000 0.527 132 I N -0.406 120.147 120.570 -0.027 0.000 2.179 132 I HA -0.344 3.847 4.170 0.035 0.000 0.242 132 I C 2.203 178.148 176.117 -0.286 0.000 1.088 132 I CA 1.405 62.554 61.300 -0.252 0.000 1.357 132 I CB -0.421 37.371 38.000 -0.347 0.000 1.051 132 I HN 0.243 nan 8.210 nan 0.000 0.409 133 L N -0.045 121.058 121.223 -0.200 0.000 2.072 133 L HA -0.159 4.202 4.340 0.035 0.000 0.205 133 L C 2.298 179.066 176.870 -0.170 0.000 1.079 133 L CA 1.465 56.203 54.840 -0.169 0.000 0.752 133 L CB -0.356 41.632 42.059 -0.117 0.000 0.906 133 L HN 0.240 nan 8.230 nan 0.000 0.436 134 E N -1.623 118.464 120.200 -0.187 0.000 2.364 134 E HA -0.023 4.348 4.350 0.035 0.000 0.196 134 E C 1.559 178.014 176.600 -0.242 0.000 0.990 134 E CA 0.849 57.143 56.400 -0.177 0.000 0.886 134 E CB 0.492 30.113 29.700 -0.131 0.000 0.866 134 E HN 0.372 nan 8.360 nan 0.000 0.493 135 T N -0.396 113.921 114.554 -0.394 0.000 3.138 135 T HA 0.035 4.406 4.350 0.035 0.000 0.245 135 T C 1.975 176.470 174.700 -0.342 0.000 0.982 135 T CA 0.063 61.887 62.100 -0.460 0.000 1.134 135 T CB 0.162 68.486 68.868 -0.906 0.000 1.032 135 T HN -0.110 nan 8.240 nan 0.000 0.442 136 V N 1.489 121.186 119.914 -0.362 0.000 2.323 136 V HA 0.003 4.145 4.120 0.035 0.000 0.244 136 V C 0.571 176.567 176.094 -0.163 0.000 1.041 136 V CA 1.019 63.205 62.300 -0.189 0.000 1.025 136 V CB -0.825 30.887 31.823 -0.184 0.000 0.656 136 V HN 0.597 nan 8.190 nan 0.000 0.451 137 K N -0.091 120.186 120.400 -0.206 0.000 3.653 137 K HA -0.156 4.185 4.320 0.035 0.000 0.275 137 K C -2.360 174.166 176.600 -0.124 0.000 0.962 137 K CA 0.221 56.415 56.287 -0.155 0.000 0.773 137 K CB -1.538 30.894 32.500 -0.114 0.000 1.463 137 K HN 0.483 nan 8.250 nan 0.000 0.450 138 P HA 0.070 nan 4.420 nan 0.000 0.278 138 P C 0.239 177.505 177.300 -0.055 0.000 1.258 138 P CA -0.312 62.733 63.100 -0.091 0.000 0.811 138 P CB 0.908 32.526 31.700 -0.137 0.000 1.063 139 Q N 0.640 120.432 119.800 -0.013 0.000 2.200 139 Q HA 0.112 4.473 4.340 0.035 0.000 0.197 139 Q C 0.478 176.481 176.000 0.005 0.000 0.953 139 Q CA 1.229 57.028 55.803 -0.006 0.000 0.851 139 Q CB 0.290 29.031 28.738 0.005 0.000 0.938 139 Q HN 0.515 nan 8.270 nan 0.000 0.488 140 R N 0.178 120.692 120.500 0.022 0.000 2.502 140 R HA 0.584 4.945 4.340 0.035 0.000 0.300 140 R C -0.841 175.482 176.300 0.038 0.000 0.984 140 R CA -0.255 55.862 56.100 0.028 0.000 0.882 140 R CB 1.683 32.004 30.300 0.033 0.000 1.180 140 R HN 0.009 nan 8.270 nan 0.000 0.444 141 I N 1.906 122.492 120.570 0.028 0.000 2.474 141 I HA 0.574 4.765 4.170 0.035 0.000 0.294 141 I C -0.242 175.817 176.117 -0.097 0.000 1.005 141 I CA -0.658 60.678 61.300 0.059 0.000 1.113 141 I CB 2.136 40.198 38.000 0.103 0.000 1.289 141 I HN 0.611 nan 8.210 nan 0.000 0.436 142 A N 7.119 129.804 122.820 -0.224 0.000 2.374 142 A HA 0.873 5.214 4.320 0.035 0.000 0.317 142 A C -0.846 176.576 177.584 -0.270 0.000 1.094 142 A CA -0.518 51.190 52.037 -0.548 0.000 0.765 142 A CB 1.079 19.390 19.000 -1.147 0.000 1.268 142 A HN 0.644 nan 8.150 nan 0.000 0.438 143 I N 3.199 123.648 120.570 -0.201 0.000 2.389 143 I HA 0.384 4.575 4.170 0.035 0.000 0.288 143 I C -0.902 175.133 176.117 -0.137 0.000 0.999 143 I CA -0.467 60.819 61.300 -0.023 0.000 1.129 143 I CB 1.432 39.532 38.000 0.168 0.000 1.288 143 I HN 0.406 nan 8.210 nan 0.000 0.444 144 I N 5.444 125.993 120.570 -0.037 0.000 2.740 144 I HA 0.535 4.726 4.170 0.035 0.000 0.303 144 I C -0.449 175.656 176.117 -0.019 0.000 1.044 144 I CA -0.572 60.715 61.300 -0.022 0.000 1.064 144 I CB 1.768 39.865 38.000 0.161 0.000 1.249 144 I HN 0.704 nan 8.210 nan 0.000 0.433 145 H N 0.200 119.193 119.070 -0.128 0.000 2.990 145 H HA 0.467 5.044 4.556 0.035 0.000 0.336 145 H C -0.924 174.389 175.328 -0.026 0.000 1.306 145 H CA -0.840 55.053 56.048 -0.258 0.000 1.118 145 H CB 0.934 30.525 29.762 -0.286 0.000 1.856 145 H HN 0.444 nan 8.280 nan 0.000 0.538 146 D N 0.074 120.474 120.400 0.001 0.000 2.395 146 D HA 0.074 4.735 4.640 0.035 0.000 0.226 146 D C -0.169 176.223 176.300 0.155 0.000 1.146 146 D CA -0.411 53.656 54.000 0.111 0.000 0.830 146 D CB -0.196 40.712 40.800 0.181 0.000 0.958 146 D HN 0.741 nan 8.370 nan 0.000 0.501 147 K N -1.925 118.667 120.400 0.320 0.000 3.349 147 K HA -0.264 4.077 4.320 0.035 0.000 0.310 147 K C -0.107 176.605 176.600 0.186 0.000 1.267 147 K CA 0.931 57.401 56.287 0.306 0.000 0.920 147 K CB -1.524 31.079 32.500 0.172 0.000 1.240 147 K HN 0.255 nan 8.250 nan 0.000 0.453 148 Q N 0.011 119.909 119.800 0.163 0.000 2.248 148 Q HA 0.259 4.620 4.340 0.035 0.000 0.263 148 Q C 0.988 177.050 176.000 0.102 0.000 1.007 148 Q CA -0.377 55.507 55.803 0.136 0.000 0.877 148 Q CB 1.518 30.368 28.738 0.186 0.000 1.315 148 Q HN 0.219 nan 8.270 nan 0.000 0.454 149 Q N 0.779 120.642 119.800 0.104 0.000 2.077 149 Q HA -0.285 4.076 4.340 0.035 0.000 0.206 149 Q C 1.253 177.296 176.000 0.072 0.000 0.989 149 Q CA 2.017 57.864 55.803 0.074 0.000 0.853 149 Q CB -0.157 28.628 28.738 0.079 0.000 0.907 149 Q HN 0.790 nan 8.270 nan 0.000 0.418 150 Y N -0.271 120.020 120.300 -0.015 0.000 2.089 150 Y HA -0.100 4.471 4.550 0.036 0.000 0.282 150 Y C 2.031 177.850 175.900 -0.134 0.000 1.139 150 Y CA 2.181 60.240 58.100 -0.068 0.000 1.123 150 Y CB -0.883 37.540 38.460 -0.062 0.000 0.980 150 Y HN 0.140 nan 8.280 nan 0.000 0.493 151 G N -0.507 108.123 108.800 -0.282 0.000 2.404 151 G HA2 -0.250 3.732 3.960 0.035 0.000 0.215 151 G HA3 -0.250 3.732 3.960 0.035 0.000 0.215 151 G C 1.579 176.310 174.900 -0.282 0.000 1.174 151 G CA 0.771 45.598 45.100 -0.456 0.000 0.780 151 G HN 0.518 nan 8.290 nan 0.000 0.537 152 E N 0.240 120.351 120.200 -0.148 0.000 2.077 152 E HA -0.052 4.319 4.350 0.035 0.000 0.193 152 E C 2.655 179.151 176.600 -0.172 0.000 0.989 152 E CA 0.877 57.136 56.400 -0.236 0.000 0.800 152 E CB -0.477 29.072 29.700 -0.252 0.000 0.746 152 E HN 0.314 nan 8.360 nan 0.000 0.452 153 G N 1.412 110.125 108.800 -0.145 0.000 2.553 153 G HA2 -0.305 3.676 3.960 0.035 0.000 0.218 153 G HA3 -0.305 3.676 3.960 0.035 0.000 0.218 153 G C 1.544 176.350 174.900 -0.157 0.000 1.195 153 G CA 1.129 46.151 45.100 -0.130 0.000 0.779 153 G HN 0.227 nan 8.290 nan 0.000 0.577 154 L N 0.723 121.800 121.223 -0.244 0.000 2.046 154 L HA -0.035 4.326 4.340 0.035 0.000 0.208 154 L C 3.442 180.236 176.870 -0.127 0.000 1.077 154 L CA 1.098 55.805 54.840 -0.222 0.000 0.747 154 L CB -0.382 41.487 42.059 -0.317 0.000 0.896 154 L HN 0.317 nan 8.230 nan 0.000 0.432 155 A N -0.222 122.572 122.820 -0.043 0.000 1.908 155 A HA -0.202 4.139 4.320 0.035 0.000 0.218 155 A C 2.401 180.073 177.584 0.147 0.000 1.181 155 A CA 1.424 53.509 52.037 0.079 0.000 0.627 155 A CB -0.441 18.591 19.000 0.054 0.000 0.818 155 A HN 0.285 nan 8.150 nan 0.000 0.445 156 R N -0.569 119.984 120.500 0.089 0.000 2.081 156 R HA -0.098 4.263 4.340 0.035 0.000 0.235 156 R C 2.626 178.879 176.300 -0.078 0.000 1.131 156 R CA 1.461 57.560 56.100 -0.003 0.000 0.960 156 R CB -0.843 29.410 30.300 -0.078 0.000 0.856 156 R HN 0.589 nan 8.270 nan 0.000 0.436 157 S N 0.504 116.141 115.700 -0.105 0.000 2.368 157 S HA -0.097 4.394 4.470 0.035 0.000 0.225 157 S C 2.105 176.613 174.600 -0.154 0.000 1.030 157 S CA 1.321 59.446 58.200 -0.125 0.000 0.999 157 S CB -0.102 63.015 63.200 -0.138 0.000 0.844 157 S HN 0.094 nan 8.310 nan 0.000 0.459 158 V N 1.818 121.594 119.914 -0.231 0.000 2.358 158 V HA -0.164 3.977 4.120 0.035 0.000 0.246 158 V C 2.676 178.675 176.094 -0.159 0.000 1.047 158 V CA 2.220 64.343 62.300 -0.295 0.000 1.035 158 V CB -0.911 30.499 31.823 -0.688 0.000 0.658 158 V HN 0.615 nan 8.190 nan 0.000 0.452 159 Q N -0.128 119.624 119.800 -0.080 0.000 2.061 159 Q HA -0.269 4.092 4.340 0.035 0.000 0.204 159 Q C 1.976 177.931 176.000 -0.074 0.000 0.984 159 Q CA 2.216 57.999 55.803 -0.033 0.000 0.846 159 Q CB -0.155 28.579 28.738 -0.007 0.000 0.902 159 Q HN 0.612 nan 8.270 nan 0.000 0.421 160 D N -0.424 119.919 120.400 -0.094 0.000 2.092 160 D HA -0.145 4.516 4.640 0.035 0.000 0.193 160 D C 1.750 178.004 176.300 -0.077 0.000 0.994 160 D CA 1.559 55.506 54.000 -0.088 0.000 0.828 160 D CB -0.709 40.038 40.800 -0.089 0.000 0.963 160 D HN 0.504 nan 8.370 nan 0.000 0.450 161 G N 0.740 109.489 108.800 -0.084 0.000 2.446 161 G HA2 -0.216 3.765 3.960 0.035 0.000 0.217 161 G HA3 -0.216 3.765 3.960 0.035 0.000 0.217 161 G C 1.842 176.698 174.900 -0.073 0.000 1.168 161 G CA 0.485 45.539 45.100 -0.076 0.000 0.771 161 G HN 0.254 nan 8.290 nan 0.000 0.551 162 L N -0.256 120.920 121.223 -0.078 0.000 2.056 162 L HA -0.006 4.355 4.340 0.035 0.000 0.207 162 L C 2.950 179.786 176.870 -0.057 0.000 1.078 162 L CA 1.207 56.004 54.840 -0.072 0.000 0.749 162 L CB -0.291 41.729 42.059 -0.064 0.000 0.901 162 L HN 0.165 nan 8.230 nan 0.000 0.433 163 K N 0.031 120.400 120.400 -0.052 0.000 2.211 163 K HA -0.074 4.267 4.320 0.035 0.000 0.203 163 K C 2.216 178.789 176.600 -0.045 0.000 1.050 163 K CA 1.007 57.266 56.287 -0.046 0.000 0.945 163 K CB -0.164 32.306 32.500 -0.050 0.000 0.732 163 K HN 0.255 nan 8.250 nan 0.000 0.451 164 A N 1.497 124.288 122.820 -0.049 0.000 1.948 164 A HA -0.147 4.194 4.320 0.035 0.000 0.220 164 A C 2.081 179.641 177.584 -0.040 0.000 1.177 164 A CA 1.982 53.993 52.037 -0.043 0.000 0.636 164 A CB -0.434 18.541 19.000 -0.043 0.000 0.815 164 A HN 0.316 nan 8.150 nan 0.000 0.449 165 A N -1.297 121.497 122.820 -0.044 0.000 2.415 165 A HA 0.319 4.660 4.320 0.035 0.000 0.248 165 A C 0.794 178.353 177.584 -0.041 0.000 1.299 165 A CA 0.437 52.448 52.037 -0.044 0.000 0.899 165 A CB -0.867 18.102 19.000 -0.052 0.000 0.997 165 A HN 0.686 nan 8.150 nan 0.000 0.506 166 N N -1.415 117.263 118.700 -0.037 0.000 2.725 166 N HA -0.196 4.565 4.740 0.035 0.000 0.249 166 N C 0.300 175.792 175.510 -0.031 0.000 1.103 166 N CA 0.196 53.227 53.050 -0.030 0.000 0.707 166 N CB -0.931 37.541 38.487 -0.026 0.000 1.043 166 N HN 0.707 nan 8.380 nan 0.000 0.553 167 A N 0.941 123.739 122.820 -0.038 0.000 2.366 167 A HA 0.160 4.501 4.320 0.035 0.000 0.249 167 A C 0.651 178.222 177.584 -0.023 0.000 1.084 167 A CA -0.112 51.901 52.037 -0.041 0.000 0.794 167 A CB 0.248 19.212 19.000 -0.060 0.000 1.034 167 A HN 0.543 nan 8.150 nan 0.000 0.491 168 N N 1.502 120.191 118.700 -0.017 0.000 2.807 168 N HA 0.292 5.053 4.740 0.035 0.000 0.259 168 N C -1.017 174.500 175.510 0.012 0.000 1.149 168 N CA -0.384 52.667 53.050 0.002 0.000 1.042 168 N CB 0.127 38.617 38.487 0.006 0.000 1.367 168 N HN 0.327 nan 8.380 nan 0.000 0.516 169 V N 3.949 123.874 119.914 0.018 0.000 2.389 169 V HA 0.029 4.170 4.120 0.035 0.000 0.264 169 V C 1.362 177.489 176.094 0.054 0.000 1.049 169 V CA -0.257 62.061 62.300 0.030 0.000 0.932 169 V CB 1.160 33.010 31.823 0.044 0.000 1.011 169 V HN 0.422 nan 8.190 nan 0.000 0.475 170 V N 5.589 125.531 119.914 0.047 0.000 2.446 170 V HA 0.110 4.251 4.120 0.035 0.000 0.244 170 V C 0.434 176.690 176.094 0.269 0.000 1.039 170 V CA 1.474 63.855 62.300 0.135 0.000 1.045 170 V CB -0.411 31.504 31.823 0.152 0.000 0.681 170 V HN 0.856 nan 8.190 nan 0.000 0.459 171 F N -2.719 117.297 119.950 0.111 0.000 2.711 171 F HA 0.696 5.244 4.527 0.035 0.000 0.313 171 F C -1.442 174.493 175.800 0.225 0.000 1.141 171 F CA -2.076 56.012 58.000 0.147 0.000 0.941 171 F CB 1.705 40.770 39.000 0.109 0.000 1.349 171 F HN -0.138 nan 8.300 nan 0.000 0.464 172 F N 1.751 121.889 119.950 0.314 0.000 2.536 172 F HA 0.680 5.228 4.527 0.035 0.000 0.322 172 F C -1.614 174.393 175.800 0.345 0.000 1.144 172 F CA -0.198 57.941 58.000 0.233 0.000 0.924 172 F CB 1.326 40.417 39.000 0.152 0.000 1.181 172 F HN 0.729 nan 8.300 nan 0.000 0.438 173 D N 2.814 123.211 120.400 -0.005 0.000 2.655 173 D HA 0.521 5.182 4.640 0.035 0.000 0.229 173 D C -0.898 175.188 176.300 -0.356 0.000 1.229 173 D CA -0.299 53.718 54.000 0.028 0.000 0.807 173 D CB 2.449 43.375 40.800 0.210 0.000 1.514 173 D HN 0.813 nan 8.370 nan 0.000 0.444 174 G N 0.350 108.931 108.800 -0.364 0.000 2.389 174 G HA2 0.618 4.599 3.960 0.035 0.000 0.328 174 G HA3 0.618 4.599 3.960 0.035 0.000 0.328 174 G C -0.322 174.451 174.900 -0.212 0.000 1.133 174 G CA -0.454 44.256 45.100 -0.651 0.000 0.891 174 G HN 0.459 nan 8.290 nan 0.000 0.485 175 I N -1.932 118.563 120.570 -0.125 0.000 3.067 175 I HA 0.715 4.906 4.170 0.035 0.000 0.312 175 I C -0.037 176.102 176.117 0.036 0.000 1.073 175 I CA -1.194 60.121 61.300 0.024 0.000 1.016 175 I CB 1.762 39.873 38.000 0.185 0.000 1.227 175 I HN 0.260 nan 8.210 nan 0.000 0.456 176 T N 2.847 117.414 114.554 0.022 0.000 2.767 176 T HA 0.707 5.078 4.350 0.035 0.000 0.288 176 T C 0.220 174.952 174.700 0.052 0.000 0.963 176 T CA -0.314 61.802 62.100 0.027 0.000 1.019 176 T CB 0.931 69.793 68.868 -0.011 0.000 0.923 176 T HN 0.924 nan 8.240 nan 0.000 0.468 177 A N 2.237 125.112 122.820 0.092 0.000 2.531 177 A HA 0.520 4.861 4.320 0.035 0.000 0.236 177 A C 1.595 179.210 177.584 0.051 0.000 1.062 177 A CA 0.427 52.531 52.037 0.111 0.000 0.760 177 A CB -0.721 18.359 19.000 0.133 0.000 0.995 177 A HN 1.606 nan 8.150 nan 0.000 0.501 178 G N 0.494 109.320 108.800 0.043 0.000 2.213 178 G HA2 -0.189 3.792 3.960 0.035 0.000 0.236 178 G HA3 -0.189 3.792 3.960 0.035 0.000 0.236 178 G C 0.180 175.059 174.900 -0.036 0.000 0.991 178 G CA 0.273 45.374 45.100 0.003 0.000 0.629 178 G HN 0.866 nan 8.290 nan 0.000 0.517 179 E N 0.945 121.098 120.200 -0.079 0.000 2.415 179 E HA 0.170 4.541 4.350 0.035 0.000 0.260 179 E C 0.822 177.246 176.600 -0.294 0.000 1.016 179 E CA 0.104 56.355 56.400 -0.249 0.000 0.924 179 E CB 0.458 29.876 29.700 -0.469 0.000 0.961 179 E HN 0.288 nan 8.360 nan 0.000 0.459 180 K N 1.966 122.218 120.400 -0.246 0.000 2.354 180 K HA 0.035 4.376 4.320 0.035 0.000 0.194 180 K C -0.072 176.422 176.600 -0.176 0.000 1.038 180 K CA 0.116 56.323 56.287 -0.134 0.000 1.052 180 K CB 0.470 32.930 32.500 -0.067 0.000 0.861 180 K HN 0.307 nan 8.250 nan 0.000 0.535 181 D N -0.139 120.054 120.400 -0.345 0.000 2.461 181 D HA 0.174 4.835 4.640 0.035 0.000 0.240 181 D C -0.567 175.487 176.300 -0.410 0.000 1.094 181 D CA -0.585 53.264 54.000 -0.251 0.000 0.868 181 D CB 0.243 40.945 40.800 -0.162 0.000 1.062 181 D HN -0.181 nan 8.370 nan 0.000 0.530 182 F N 1.488 121.413 119.950 -0.042 0.000 2.639 182 F HA 0.078 4.626 4.527 0.035 0.000 0.300 182 F C 2.346 178.135 175.800 -0.018 0.000 1.109 182 F CA -0.165 57.812 58.000 -0.039 0.000 1.335 182 F CB 0.175 39.137 39.000 -0.064 0.000 1.014 182 F HN 0.322 nan 8.300 nan 0.000 0.537 183 S N 0.011 115.760 115.700 0.080 0.000 2.382 183 S HA -0.219 4.272 4.470 0.035 0.000 0.228 183 S C 2.365 176.999 174.600 0.056 0.000 1.027 183 S CA 0.983 59.221 58.200 0.064 0.000 0.991 183 S CB -0.622 62.594 63.200 0.027 0.000 0.823 183 S HN 0.279 nan 8.310 nan 0.000 0.469 184 A N 2.216 125.057 122.820 0.035 0.000 1.858 184 A HA 0.061 4.402 4.320 0.035 0.000 0.216 184 A C 2.255 179.871 177.584 0.053 0.000 1.190 184 A CA 1.616 53.668 52.037 0.025 0.000 0.617 184 A CB -1.050 17.947 19.000 -0.005 0.000 0.827 184 A HN 0.523 nan 8.150 nan 0.000 0.443 185 L N -0.136 121.149 121.223 0.103 0.000 2.042 185 L HA -0.163 4.198 4.340 0.035 0.000 0.210 185 L C 2.101 179.062 176.870 0.152 0.000 1.076 185 L CA 1.766 56.695 54.840 0.149 0.000 0.749 185 L CB -0.412 41.793 42.059 0.243 0.000 0.893 185 L HN 0.350 nan 8.230 nan 0.000 0.432 186 I N 0.014 120.672 120.570 0.146 0.000 2.286 186 I HA -0.225 3.966 4.170 0.035 0.000 0.248 186 I C 2.661 178.837 176.117 0.099 0.000 1.115 186 I CA 1.415 62.793 61.300 0.130 0.000 1.392 186 I CB -1.915 36.154 38.000 0.115 0.000 1.065 186 I HN 0.379 nan 8.210 nan 0.000 0.418 187 A N 0.475 123.340 122.820 0.075 0.000 1.933 187 A HA -0.196 4.145 4.320 0.035 0.000 0.218 187 A C 2.510 180.125 177.584 0.051 0.000 1.175 187 A CA 1.232 53.301 52.037 0.052 0.000 0.628 187 A CB -0.539 18.480 19.000 0.033 0.000 0.814 187 A HN 0.289 nan 8.150 nan 0.000 0.444 188 R N -0.618 119.913 120.500 0.051 0.000 2.073 188 R HA -0.047 4.315 4.340 0.035 0.000 0.234 188 R C 2.055 178.430 176.300 0.125 0.000 1.134 188 R CA 1.509 57.635 56.100 0.043 0.000 0.952 188 R CB -0.456 29.832 30.300 -0.020 0.000 0.850 188 R HN 0.553 nan 8.270 nan 0.000 0.433 189 L N 0.495 121.817 121.223 0.165 0.000 2.083 189 L HA -0.196 4.165 4.340 0.035 0.000 0.209 189 L C 2.606 179.535 176.870 0.098 0.000 1.083 189 L CA 1.382 56.316 54.840 0.156 0.000 0.752 189 L CB -0.444 41.679 42.059 0.106 0.000 0.899 189 L HN 0.178 nan 8.230 nan 0.000 0.433 190 K N 0.792 121.241 120.400 0.081 0.000 2.002 190 K HA -0.196 4.145 4.320 0.035 0.000 0.209 190 K C 2.184 178.817 176.600 0.056 0.000 1.048 190 K CA 1.527 57.851 56.287 0.061 0.000 0.930 190 K CB 0.068 32.601 32.500 0.054 0.000 0.714 190 K HN 0.138 nan 8.250 nan 0.000 0.438 191 K N 0.451 120.884 120.400 0.054 0.000 2.097 191 K HA -0.114 4.227 4.320 0.035 0.000 0.205 191 K C 1.562 178.194 176.600 0.054 0.000 1.050 191 K CA 1.477 57.790 56.287 0.044 0.000 0.938 191 K CB 0.096 32.614 32.500 0.031 0.000 0.718 191 K HN 0.252 nan 8.250 nan 0.000 0.442 192 E N 0.629 120.877 120.200 0.080 0.000 2.476 192 E HA 0.005 4.376 4.350 0.035 0.000 0.191 192 E C -0.357 176.298 176.600 0.092 0.000 1.064 192 E CA -0.234 56.228 56.400 0.102 0.000 0.866 192 E CB 0.060 29.863 29.700 0.171 0.000 0.952 192 E HN 0.204 nan 8.360 nan 0.000 0.492 193 N N 1.534 120.275 118.700 0.069 0.000 2.725 193 N HA -0.167 4.594 4.740 0.035 0.000 0.251 193 N C -0.848 174.689 175.510 0.044 0.000 1.031 193 N CA 0.439 53.520 53.050 0.051 0.000 0.720 193 N CB -0.590 37.923 38.487 0.043 0.000 0.930 193 N HN 0.151 nan 8.380 nan 0.000 0.543 194 I N 1.837 122.432 120.570 0.042 0.000 2.396 194 I HA 0.038 4.229 4.170 0.035 0.000 0.289 194 I C 1.675 177.772 176.117 -0.033 0.000 1.056 194 I CA 0.054 61.356 61.300 0.003 0.000 1.365 194 I CB 0.923 38.911 38.000 -0.021 0.000 1.407 194 I HN 0.227 nan 8.210 nan 0.000 0.509 195 D N 5.207 125.603 120.400 -0.007 0.000 2.389 195 D HA -0.012 4.649 4.640 0.035 0.000 0.206 195 D C 0.089 176.406 176.300 0.027 0.000 1.055 195 D CA 0.200 54.202 54.000 0.004 0.000 0.856 195 D CB 0.570 41.394 40.800 0.039 0.000 0.957 195 D HN 0.305 nan 8.370 nan 0.000 0.509 196 F N 1.120 120.976 119.950 -0.157 0.000 2.574 196 F HA 0.448 4.996 4.527 0.035 0.000 0.313 196 F C -1.732 173.925 175.800 -0.239 0.000 1.130 196 F CA -0.840 57.050 58.000 -0.183 0.000 0.936 196 F CB 2.154 41.105 39.000 -0.082 0.000 1.219 196 F HN -0.323 nan 8.300 nan 0.000 0.445 197 V N 6.281 125.507 119.914 -1.147 0.000 2.588 197 V HA 0.326 4.467 4.120 0.035 0.000 0.304 197 V C -1.465 174.147 176.094 -0.803 0.000 1.042 197 V CA -0.892 60.930 62.300 -0.797 0.000 0.877 197 V CB 1.797 33.179 31.823 -0.734 0.000 0.996 197 V HN 0.684 nan 8.190 nan 0.000 0.425 198 Y N 4.856 124.939 120.300 -0.362 0.000 2.341 198 Y HA 0.609 5.180 4.550 0.035 0.000 0.337 198 Y C -1.076 174.819 175.900 -0.009 0.000 1.014 198 Y CA -0.820 57.214 58.100 -0.110 0.000 1.111 198 Y CB 1.459 39.985 38.460 0.111 0.000 1.194 198 Y HN 0.668 nan 8.280 nan 0.000 0.462 199 Y N 5.128 125.115 120.300 -0.522 0.000 2.326 199 Y HA 0.590 5.161 4.550 0.035 0.000 0.331 199 Y C -0.168 175.474 175.900 -0.431 0.000 0.962 199 Y CA -1.020 56.889 58.100 -0.319 0.000 1.167 199 Y CB 1.261 39.574 38.460 -0.244 0.000 1.148 199 Y HN 0.831 nan 8.280 nan 0.000 0.463 200 G N 3.428 111.748 108.800 -0.799 0.000 2.350 200 G HA2 0.532 4.513 3.960 0.035 0.000 0.306 200 G HA3 0.532 4.513 3.960 0.035 0.000 0.306 200 G C -0.066 174.198 174.900 -1.061 0.000 1.094 200 G CA 0.277 44.962 45.100 -0.691 0.000 0.953 200 G HN 1.172 nan 8.290 nan 0.000 0.420 201 G N 1.298 109.578 108.800 -0.867 0.000 2.455 201 G HA2 0.382 4.363 3.960 0.035 0.000 0.223 201 G HA3 0.382 4.363 3.960 0.035 0.000 0.223 201 G C -1.710 173.028 174.900 -0.270 0.000 1.226 201 G CA -0.763 43.994 45.100 -0.573 0.000 0.948 201 G HN 0.462 nan 8.290 nan 0.000 0.478 202 Y N -0.686 119.782 120.300 0.281 0.000 2.630 202 Y HA 0.487 5.058 4.550 0.035 0.000 0.337 202 Y C 1.456 177.434 175.900 0.131 0.000 1.051 202 Y CA -0.329 57.902 58.100 0.219 0.000 1.121 202 Y CB 1.029 39.528 38.460 0.065 0.000 1.299 202 Y HN 0.730 nan 8.280 nan 0.000 0.498 203 Y N -1.318 119.182 120.300 0.334 0.000 2.256 203 Y HA -0.008 4.563 4.550 0.035 0.000 0.288 203 Y C -1.500 174.424 175.900 0.041 0.000 1.155 203 Y CA 0.740 58.901 58.100 0.103 0.000 1.203 203 Y CB -2.159 36.297 38.460 -0.007 0.000 0.980 203 Y HN 0.358 nan 8.280 nan 0.000 0.530 204 P HA -0.098 nan 4.420 nan 0.000 0.216 204 P C 1.131 178.426 177.300 -0.008 0.000 1.153 204 P CA 2.044 65.096 63.100 -0.080 0.000 0.848 204 P CB 0.140 31.737 31.700 -0.172 0.000 0.787 205 E N -1.299 118.899 120.200 -0.003 0.000 2.046 205 E HA -0.133 4.238 4.350 0.035 0.000 0.190 205 E C 1.935 178.284 176.600 -0.417 0.000 0.982 205 E CA 1.028 57.390 56.400 -0.063 0.000 0.800 205 E CB -0.959 28.733 29.700 -0.014 0.000 0.756 205 E HN 0.088 nan 8.360 nan 0.000 0.449 206 M N 0.174 119.551 119.600 -0.373 0.000 2.108 206 M HA -0.044 4.458 4.480 0.035 0.000 0.261 206 M C 2.003 178.067 176.300 -0.394 0.000 1.066 206 M CA 2.130 57.157 55.300 -0.455 0.000 1.107 206 M CB -0.773 31.725 32.600 -0.170 0.000 1.356 206 M HN 0.152 nan 8.290 nan 0.000 0.406 207 G N -0.701 107.973 108.800 -0.211 0.000 2.418 207 G HA2 -0.210 3.771 3.960 0.035 0.000 0.217 207 G HA3 -0.210 3.771 3.960 0.035 0.000 0.217 207 G C 1.457 176.246 174.900 -0.185 0.000 1.158 207 G CA 0.659 45.661 45.100 -0.163 0.000 0.771 207 G HN 0.496 nan 8.290 nan 0.000 0.545 208 Q N -0.413 119.291 119.800 -0.159 0.000 2.119 208 Q HA 0.032 4.393 4.340 0.035 0.000 0.201 208 Q C 2.438 178.300 176.000 -0.230 0.000 0.972 208 Q CA 1.016 56.777 55.803 -0.070 0.000 0.847 208 Q CB -0.374 28.468 28.738 0.174 0.000 0.903 208 Q HN 0.616 nan 8.270 nan 0.000 0.433 209 M N 0.072 119.295 119.600 -0.629 0.000 2.132 209 M HA -0.143 4.358 4.480 0.035 0.000 0.263 209 M C 1.912 177.848 176.300 -0.607 0.000 1.065 209 M CA 1.189 55.996 55.300 -0.821 0.000 1.122 209 M CB 0.008 31.875 32.600 -1.222 0.000 1.365 209 M HN 0.136 nan 8.290 nan 0.000 0.411 210 L N -0.314 120.518 121.223 -0.652 0.000 2.017 210 L HA -0.227 4.134 4.340 0.035 0.000 0.208 210 L C 2.798 179.488 176.870 -0.300 0.000 1.073 210 L CA 1.570 56.044 54.840 -0.611 0.000 0.745 210 L CB -0.813 40.954 42.059 -0.486 0.000 0.894 210 L HN 0.389 nan 8.230 nan 0.000 0.432 211 R N 0.189 120.568 120.500 -0.202 0.000 2.081 211 R HA -0.203 4.158 4.340 0.035 0.000 0.235 211 R C 2.242 178.504 176.300 -0.064 0.000 1.131 211 R CA 1.717 57.760 56.100 -0.097 0.000 0.960 211 R CB -0.112 30.153 30.300 -0.059 0.000 0.856 211 R HN 0.469 nan 8.270 nan 0.000 0.436 212 Q N -0.510 119.252 119.800 -0.063 0.000 2.230 212 Q HA -0.033 4.328 4.340 0.035 0.000 0.202 212 Q C 2.073 178.074 176.000 0.002 0.000 0.963 212 Q CA 1.178 56.978 55.803 -0.005 0.000 0.866 212 Q CB 0.030 28.800 28.738 0.053 0.000 0.931 212 Q HN 0.409 nan 8.270 nan 0.000 0.452 213 A N 1.367 124.167 122.820 -0.033 0.000 1.858 213 A HA -0.167 4.174 4.320 0.035 0.000 0.216 213 A C 2.025 179.638 177.584 0.048 0.000 1.190 213 A CA 1.130 53.191 52.037 0.040 0.000 0.617 213 A CB -0.218 18.820 19.000 0.064 0.000 0.827 213 A HN 0.094 nan 8.150 nan 0.000 0.443 214 R N 0.561 121.070 120.500 0.014 0.000 2.148 214 R HA -0.067 4.294 4.340 0.035 0.000 0.223 214 R C 2.492 178.808 176.300 0.027 0.000 1.088 214 R CA 1.474 57.591 56.100 0.030 0.000 0.985 214 R CB -1.362 28.947 30.300 0.015 0.000 0.880 214 R HN 0.737 nan 8.270 nan 0.000 0.451 215 S N 0.530 116.241 115.700 0.018 0.000 2.419 215 S HA -0.090 4.401 4.470 0.035 0.000 0.233 215 S C 1.792 176.408 174.600 0.027 0.000 1.016 215 S CA 1.172 59.384 58.200 0.020 0.000 0.974 215 S CB -0.363 62.846 63.200 0.016 0.000 0.786 215 S HN 0.192 nan 8.310 nan 0.000 0.492 216 V N -2.515 117.420 119.914 0.035 0.000 3.542 216 V HA 0.702 4.843 4.120 0.035 0.000 0.296 216 V C 1.360 177.479 176.094 0.041 0.000 1.364 216 V CA 0.111 62.434 62.300 0.038 0.000 1.118 216 V CB -0.874 30.974 31.823 0.043 0.000 0.972 216 V HN 0.794 nan 8.190 nan 0.000 0.430 217 G N 0.466 109.293 108.800 0.044 0.000 2.143 217 G HA2 -0.229 3.752 3.960 0.035 0.000 0.249 217 G HA3 -0.229 3.752 3.960 0.035 0.000 0.249 217 G C -0.013 174.921 174.900 0.057 0.000 0.981 217 G CA 0.301 45.428 45.100 0.046 0.000 0.665 217 G HN 0.557 nan 8.290 nan 0.000 0.528 218 L N -0.243 121.023 121.223 0.071 0.000 2.456 218 L HA 0.283 4.644 4.340 0.035 0.000 0.272 218 L C 1.499 178.425 176.870 0.093 0.000 1.189 218 L CA 0.455 55.345 54.840 0.083 0.000 0.846 218 L CB 0.851 42.979 42.059 0.116 0.000 1.111 218 L HN 0.168 nan 8.230 nan 0.000 0.475 219 K N 0.786 121.230 120.400 0.072 0.000 2.373 219 K HA 0.119 4.460 4.320 0.035 0.000 0.202 219 K C 0.131 176.770 176.600 0.064 0.000 1.025 219 K CA -0.157 56.176 56.287 0.075 0.000 1.115 219 K CB 0.487 33.022 32.500 0.059 0.000 0.858 219 K HN 0.587 nan 8.250 nan 0.000 0.525 220 T N 2.306 116.872 114.554 0.020 0.000 2.891 220 T HA -0.101 4.270 4.350 0.035 0.000 0.296 220 T C 0.146 174.769 174.700 -0.129 0.000 1.025 220 T CA 0.425 62.442 62.100 -0.139 0.000 1.149 220 T CB 0.468 69.118 68.868 -0.364 0.000 1.007 220 T HN 0.111 nan 8.240 nan 0.000 0.528 221 Q N 2.693 122.432 119.800 -0.101 0.000 2.286 221 Q HA 0.334 4.695 4.340 0.035 0.000 0.267 221 Q C -1.257 174.503 176.000 -0.400 0.000 1.028 221 Q CA 0.354 56.145 55.803 -0.019 0.000 0.901 221 Q CB 0.007 28.871 28.738 0.209 0.000 1.183 221 Q HN 0.528 nan 8.270 nan 0.000 0.392 222 F N 3.340 123.173 119.950 -0.196 0.000 2.440 222 F HA 0.611 5.159 4.527 0.035 0.000 0.328 222 F C 0.257 175.909 175.800 -0.248 0.000 1.070 222 F CA -0.872 56.928 58.000 -0.334 0.000 1.011 222 F CB 1.560 40.416 39.000 -0.240 0.000 1.226 222 F HN 0.494 nan 8.300 nan 0.000 0.491 223 M N 1.086 120.616 119.600 -0.116 0.000 2.465 223 M HA 0.722 5.223 4.480 0.035 0.000 0.284 223 M C -1.255 174.864 176.300 -0.302 0.000 1.212 223 M CA -0.184 55.100 55.300 -0.028 0.000 0.910 223 M CB 2.446 35.215 32.600 0.282 0.000 1.725 223 M HN 0.724 nan 8.290 nan 0.000 0.477 224 G N 2.501 111.140 108.800 -0.269 0.000 2.708 224 G HA2 0.811 4.792 3.960 0.035 0.000 0.289 224 G HA3 0.811 4.792 3.960 0.035 0.000 0.289 224 G C -3.514 171.284 174.900 -0.170 0.000 1.416 224 G CA -1.012 43.810 45.100 -0.463 0.000 0.829 224 G HN 0.437 nan 8.290 nan 0.000 0.480 225 P HA 0.199 nan 4.420 nan 0.000 0.293 225 P C 0.389 177.770 177.300 0.136 0.000 1.304 225 P CA -0.259 62.867 63.100 0.043 0.000 0.767 225 P CB 1.514 33.196 31.700 -0.031 0.000 1.247 226 E N 0.175 120.508 120.200 0.220 0.000 2.265 226 E HA -0.117 4.254 4.350 0.035 0.000 0.196 226 E C 1.825 178.587 176.600 0.269 0.000 0.996 226 E CA 1.822 58.393 56.400 0.285 0.000 0.832 226 E CB -1.587 28.358 29.700 0.410 0.000 0.756 226 E HN 0.605 nan 8.360 nan 0.000 0.491 227 G N 1.708 110.668 108.800 0.266 0.000 2.499 227 G HA2 -0.233 3.748 3.960 0.035 0.000 0.221 227 G HA3 -0.233 3.748 3.960 0.035 0.000 0.221 227 G C 1.643 176.974 174.900 0.718 0.000 1.109 227 G CA 1.548 46.886 45.100 0.397 0.000 0.749 227 G HN 0.382 nan 8.290 nan 0.000 0.568 228 V N -2.313 117.850 119.914 0.414 0.000 3.590 228 V HA 0.447 4.588 4.120 0.035 0.000 0.265 228 V C 1.615 177.743 176.094 0.057 0.000 1.239 228 V CA 0.626 63.093 62.300 0.280 0.000 1.117 228 V CB -0.054 31.805 31.823 0.061 0.000 0.818 228 V HN 0.196 nan 8.190 nan 0.000 0.451 229 G N 2.236 111.101 108.800 0.108 0.000 3.343 229 G HA2 0.270 4.251 3.960 0.035 0.000 0.264 229 G HA3 0.270 4.251 3.960 0.035 0.000 0.264 229 G C -0.169 174.815 174.900 0.140 0.000 0.884 229 G CA -0.294 44.634 45.100 -0.287 0.000 1.916 229 G HN 0.492 nan 8.290 nan 0.000 0.618 230 N N 0.305 118.942 118.700 -0.105 0.000 2.328 230 N HA 0.416 5.177 4.740 0.035 0.000 0.299 230 N C 1.330 176.799 175.510 -0.068 0.000 1.179 230 N CA -0.336 52.522 53.050 -0.320 0.000 0.793 230 N CB 1.969 39.816 38.487 -1.066 0.000 1.366 230 N HN 0.048 nan 8.380 nan 0.000 0.493 231 A N 1.299 124.068 122.820 -0.085 0.000 1.978 231 A HA -0.129 4.213 4.320 0.035 0.000 0.220 231 A C 1.925 179.453 177.584 -0.093 0.000 1.170 231 A CA 1.769 53.799 52.037 -0.011 0.000 0.636 231 A CB -0.468 18.503 19.000 -0.049 0.000 0.810 231 A HN 0.669 nan 8.150 nan 0.000 0.448 232 S N -0.636 114.872 115.700 -0.319 0.000 2.423 232 S HA -0.113 4.378 4.470 0.035 0.000 0.231 232 S C 1.767 176.282 174.600 -0.141 0.000 1.014 232 S CA 1.179 59.210 58.200 -0.281 0.000 0.965 232 S CB -0.385 62.516 63.200 -0.498 0.000 0.785 232 S HN 0.531 nan 8.310 nan 0.000 0.495 233 L N 2.646 123.770 121.223 -0.164 0.000 1.989 233 L HA -0.160 4.201 4.340 0.035 0.000 0.211 233 L C 2.400 179.266 176.870 -0.006 0.000 1.071 233 L CA 2.383 57.167 54.840 -0.093 0.000 0.749 233 L CB -1.054 40.838 42.059 -0.278 0.000 0.890 233 L HN 0.408 nan 8.230 nan 0.000 0.431 234 S N -1.540 114.227 115.700 0.111 0.000 2.406 234 S HA -0.138 4.353 4.470 0.035 0.000 0.228 234 S C 1.740 176.383 174.600 0.072 0.000 1.020 234 S CA 1.195 59.487 58.200 0.154 0.000 0.965 234 S CB -1.125 62.239 63.200 0.273 0.000 0.798 234 S HN 0.655 nan 8.310 nan 0.000 0.488 235 N N 1.485 120.212 118.700 0.044 0.000 2.142 235 N HA 0.087 4.848 4.740 0.035 0.000 0.186 235 N C 1.681 177.200 175.510 0.015 0.000 1.023 235 N CA 1.523 54.586 53.050 0.021 0.000 0.852 235 N CB -0.343 38.146 38.487 0.004 0.000 0.998 235 N HN 0.381 nan 8.380 nan 0.000 0.424 236 I N 0.725 121.303 120.570 0.013 0.000 2.286 236 I HA -0.167 4.024 4.170 0.035 0.000 0.245 236 I C 2.291 178.404 176.117 -0.006 0.000 1.104 236 I CA 0.766 62.074 61.300 0.013 0.000 1.397 236 I CB -0.156 37.864 38.000 0.033 0.000 1.072 236 I HN 0.158 nan 8.210 nan 0.000 0.417 237 A N 0.157 122.966 122.820 -0.018 0.000 2.021 237 A HA 0.337 4.678 4.320 0.035 0.000 0.216 237 A C 1.589 179.164 177.584 -0.016 0.000 1.163 237 A CA 0.938 52.948 52.037 -0.045 0.000 0.676 237 A CB -0.720 18.235 19.000 -0.075 0.000 0.818 237 A HN 0.517 nan 8.150 nan 0.000 0.453 238 G N -0.205 108.602 108.800 0.011 0.000 2.539 238 G HA2 -0.316 3.665 3.960 0.035 0.000 0.256 238 G HA3 -0.316 3.665 3.960 0.035 0.000 0.256 238 G C 0.259 175.182 174.900 0.038 0.000 1.233 238 G CA 0.325 45.439 45.100 0.023 0.000 0.936 238 G HN 0.210 nan 8.290 nan 0.000 0.571 239 D N 0.814 121.235 120.400 0.035 0.000 2.263 239 D HA 0.117 4.778 4.640 0.035 0.000 0.208 239 D C 2.626 178.957 176.300 0.051 0.000 0.971 239 D CA 1.767 55.796 54.000 0.049 0.000 0.867 239 D CB -0.644 40.181 40.800 0.041 0.000 0.929 239 D HN 0.895 nan 8.370 nan 0.000 0.492 240 A N 0.822 123.656 122.820 0.022 0.000 2.125 240 A HA -0.021 4.320 4.320 0.035 0.000 0.219 240 A C 2.276 179.857 177.584 -0.005 0.000 1.156 240 A CA 1.541 53.576 52.037 -0.004 0.000 0.671 240 A CB -0.417 18.550 19.000 -0.056 0.000 0.794 240 A HN 0.224 nan 8.150 nan 0.000 0.459 241 A N -0.075 122.765 122.820 0.034 0.000 2.019 241 A HA -0.023 4.318 4.320 0.035 0.000 0.219 241 A C 1.174 178.846 177.584 0.147 0.000 1.164 241 A CA 1.212 53.303 52.037 0.089 0.000 0.644 241 A CB -0.347 18.772 19.000 0.199 0.000 0.805 241 A HN 0.519 nan 8.150 nan 0.000 0.449 242 E N -0.394 119.890 120.200 0.140 0.000 2.480 242 E HA 0.322 4.693 4.350 0.035 0.000 0.258 242 E C 1.104 177.793 176.600 0.149 0.000 0.984 242 E CA 1.026 57.527 56.400 0.169 0.000 0.930 242 E CB -0.249 29.549 29.700 0.164 0.000 0.936 242 E HN 0.888 nan 8.360 nan 0.000 0.466 243 G N 3.883 112.769 108.800 0.144 0.000 2.217 243 G HA2 -0.318 3.663 3.960 0.035 0.000 0.246 243 G HA3 -0.318 3.663 3.960 0.035 0.000 0.246 243 G C 0.433 175.427 174.900 0.156 0.000 0.990 243 G CA 0.167 45.355 45.100 0.147 0.000 0.627 243 G HN 0.602 nan 8.290 nan 0.000 0.522 244 M N 1.403 121.094 119.600 0.152 0.000 2.239 244 M HA 0.507 5.009 4.480 0.035 0.000 0.348 244 M C 0.264 176.661 176.300 0.162 0.000 1.239 244 M CA 0.166 55.546 55.300 0.133 0.000 1.114 244 M CB 0.300 32.917 32.600 0.028 0.000 1.641 244 M HN 0.198 nan 8.290 nan 0.000 0.453 245 L N 4.944 126.262 121.223 0.157 0.000 2.325 245 L HA 0.659 5.020 4.340 0.035 0.000 0.279 245 L C -0.526 176.422 176.870 0.131 0.000 1.054 245 L CA -0.657 54.283 54.840 0.167 0.000 0.804 245 L CB 1.661 43.844 42.059 0.208 0.000 1.200 245 L HN 0.519 nan 8.230 nan 0.000 0.436 246 V N 1.542 121.564 119.914 0.181 0.000 2.888 246 V HA 0.525 4.666 4.120 0.035 0.000 0.309 246 V C -0.328 175.932 176.094 0.277 0.000 1.114 246 V CA -0.338 62.063 62.300 0.170 0.000 0.940 246 V CB 2.718 34.592 31.823 0.085 0.000 1.021 246 V HN 0.861 nan 8.190 nan 0.000 0.426 247 T N 5.138 119.844 114.554 0.254 0.000 2.806 247 T HA 0.751 5.122 4.350 0.035 0.000 0.290 247 T C -0.370 174.592 174.700 0.437 0.000 0.966 247 T CA -0.542 61.758 62.100 0.333 0.000 1.060 247 T CB 1.162 70.165 68.868 0.226 0.000 0.927 247 T HN 0.672 nan 8.240 nan 0.000 0.485 248 M N 2.485 122.422 119.600 0.563 0.000 2.520 248 M HA 0.404 4.905 4.480 0.035 0.000 0.283 248 M C -2.757 173.766 176.300 0.372 0.000 1.237 248 M CA -2.257 53.313 55.300 0.451 0.000 0.885 248 M CB 3.002 35.671 32.600 0.115 0.000 1.727 248 M HN 0.385 nan 8.290 nan 0.000 0.468 249 P HA 0.081 nan 4.420 nan 0.000 0.271 249 P C -1.022 176.108 177.300 -0.283 0.000 1.244 249 P CA -0.305 62.702 63.100 -0.156 0.000 0.793 249 P CB 0.429 32.089 31.700 -0.067 0.000 0.984 250 K N 1.232 121.297 120.400 -0.558 0.000 2.494 250 K HA -0.066 4.275 4.320 0.035 0.000 0.273 250 K C -0.055 176.064 176.600 -0.801 0.000 0.970 250 K CA 0.359 56.273 56.287 -0.622 0.000 0.963 250 K CB 0.175 32.200 32.500 -0.793 0.000 0.913 250 K HN 0.273 nan 8.250 nan 0.000 0.502 251 R N 3.588 123.810 120.500 -0.465 0.000 2.612 251 R HA 0.033 4.394 4.340 0.035 0.000 0.273 251 R C 0.152 176.189 176.300 -0.438 0.000 1.376 251 R CA -0.059 55.816 56.100 -0.375 0.000 1.171 251 R CB -0.090 30.090 30.300 -0.200 0.000 1.151 251 R HN 0.568 nan 8.270 nan 0.000 0.560 252 Y N 0.689 120.742 120.300 -0.412 0.000 2.352 252 Y HA -0.227 4.345 4.550 0.037 0.000 0.292 252 Y C 2.084 177.355 175.900 -1.048 0.000 1.136 252 Y CA 1.135 58.835 58.100 -0.667 0.000 1.227 252 Y CB -0.120 37.947 38.460 -0.653 0.000 0.991 252 Y HN 0.560 nan 8.280 nan 0.000 0.545 253 D N 0.235 120.097 120.400 -0.897 0.000 2.309 253 D HA -0.205 4.456 4.640 0.035 0.000 0.212 253 D C 1.077 177.168 176.300 -0.348 0.000 0.968 253 D CA 1.088 54.690 54.000 -0.664 0.000 0.882 253 D CB -0.305 40.435 40.800 -0.100 0.000 0.918 253 D HN 0.457 nan 8.370 nan 0.000 0.503 254 Q N -0.022 119.606 119.800 -0.287 0.000 2.319 254 Q HA 0.022 4.384 4.340 0.035 0.000 0.202 254 Q C 0.008 175.902 176.000 -0.177 0.000 0.896 254 Q CA -0.208 55.487 55.803 -0.180 0.000 0.942 254 Q CB 0.461 29.120 28.738 -0.132 0.000 1.083 254 Q HN 0.181 nan 8.270 nan 0.000 0.510 255 D N 1.238 121.498 120.400 -0.234 0.000 2.371 255 D HA 0.026 4.687 4.640 0.035 0.000 0.256 255 D C -1.820 174.386 176.300 -0.157 0.000 1.193 255 D CA -2.009 51.882 54.000 -0.181 0.000 0.881 255 D CB 1.472 42.157 40.800 -0.193 0.000 1.143 255 D HN -0.112 nan 8.370 nan 0.000 0.473 256 P HA -0.123 nan 4.420 nan 0.000 0.218 256 P C 0.901 178.159 177.300 -0.070 0.000 1.146 256 P CA 1.391 64.445 63.100 -0.077 0.000 0.813 256 P CB 0.152 31.818 31.700 -0.056 0.000 0.778 257 A N -0.577 122.196 122.820 -0.077 0.000 2.070 257 A HA -0.164 4.177 4.320 0.035 0.000 0.220 257 A C 1.798 179.345 177.584 -0.062 0.000 1.159 257 A CA 1.502 53.503 52.037 -0.060 0.000 0.656 257 A CB -0.974 17.991 19.000 -0.058 0.000 0.800 257 A HN 0.156 nan 8.150 nan 0.000 0.453 258 N N -0.918 117.716 118.700 -0.110 0.000 2.270 258 N HA 0.032 4.793 4.740 0.035 0.000 0.198 258 N C 1.402 176.907 175.510 -0.008 0.000 1.117 258 N CA 0.581 53.570 53.050 -0.101 0.000 0.845 258 N CB 0.304 38.541 38.487 -0.417 0.000 0.980 258 N HN 0.640 nan 8.380 nan 0.000 0.486 259 Q N 0.913 120.702 119.800 -0.019 0.000 2.124 259 Q HA -0.030 4.331 4.340 0.035 0.000 0.202 259 Q C 1.859 177.890 176.000 0.051 0.000 0.977 259 Q CA 1.940 57.750 55.803 0.011 0.000 0.850 259 Q CB -0.618 28.117 28.738 -0.005 0.000 0.901 259 Q HN 0.330 nan 8.270 nan 0.000 0.429 260 G N 0.353 109.181 108.800 0.048 0.000 2.418 260 G HA2 -0.220 3.761 3.960 0.035 0.000 0.217 260 G HA3 -0.220 3.761 3.960 0.035 0.000 0.217 260 G C 1.395 176.345 174.900 0.083 0.000 1.158 260 G CA 1.060 46.194 45.100 0.057 0.000 0.771 260 G HN 0.431 nan 8.290 nan 0.000 0.545 261 I N 0.138 120.776 120.570 0.112 0.000 2.286 261 I HA -0.093 4.098 4.170 0.035 0.000 0.245 261 I C 2.745 178.968 176.117 0.177 0.000 1.104 261 I CA 0.168 61.542 61.300 0.123 0.000 1.397 261 I CB -0.228 37.811 38.000 0.066 0.000 1.072 261 I HN 0.001 nan 8.210 nan 0.000 0.417 262 V N 1.101 121.200 119.914 0.309 0.000 2.282 262 V HA -0.349 3.792 4.120 0.035 0.000 0.249 262 V C 2.070 178.247 176.094 0.139 0.000 1.057 262 V CA 2.199 64.662 62.300 0.272 0.000 1.032 262 V CB -0.641 31.307 31.823 0.207 0.000 0.645 262 V HN 0.425 nan 8.190 nan 0.000 0.447 263 D N -0.066 120.394 120.400 0.100 0.000 2.144 263 D HA -0.089 4.572 4.640 0.035 0.000 0.200 263 D C 2.200 178.535 176.300 0.059 0.000 0.978 263 D CA 1.503 55.543 54.000 0.066 0.000 0.833 263 D CB -0.331 40.499 40.800 0.051 0.000 0.961 263 D HN 0.459 nan 8.370 nan 0.000 0.470 264 A N 0.644 123.502 122.820 0.064 0.000 1.877 264 A HA -0.129 4.212 4.320 0.035 0.000 0.216 264 A C 2.371 179.981 177.584 0.044 0.000 1.186 264 A CA 0.964 53.033 52.037 0.053 0.000 0.620 264 A CB -0.806 18.232 19.000 0.063 0.000 0.822 264 A HN 0.200 nan 8.150 nan 0.000 0.443 265 L N -0.708 120.540 121.223 0.043 0.000 2.046 265 L HA -0.203 4.158 4.340 0.035 0.000 0.208 265 L C 2.578 179.471 176.870 0.039 0.000 1.077 265 L CA 1.783 56.642 54.840 0.030 0.000 0.747 265 L CB -0.414 41.656 42.059 0.018 0.000 0.896 265 L HN 0.325 nan 8.230 nan 0.000 0.432 266 K N -0.053 120.377 120.400 0.050 0.000 2.097 266 K HA -0.136 4.205 4.320 0.035 0.000 0.206 266 K C 2.198 178.818 176.600 0.033 0.000 1.049 266 K CA 1.284 57.596 56.287 0.043 0.000 0.933 266 K CB -0.251 32.277 32.500 0.047 0.000 0.717 266 K HN 0.304 nan 8.250 nan 0.000 0.442 267 A N 1.571 124.410 122.820 0.032 0.000 1.969 267 A HA -0.155 4.186 4.320 0.035 0.000 0.218 267 A C 1.285 178.882 177.584 0.022 0.000 1.169 267 A CA 1.609 53.661 52.037 0.026 0.000 0.635 267 A CB -0.189 18.827 19.000 0.026 0.000 0.810 267 A HN 0.145 nan 8.150 nan 0.000 0.445 268 D N -0.940 119.473 120.400 0.023 0.000 2.363 268 D HA 0.077 4.739 4.640 0.035 0.000 0.226 268 D C 0.228 176.538 176.300 0.018 0.000 1.020 268 D CA 0.437 54.448 54.000 0.019 0.000 0.892 268 D CB -0.085 40.727 40.800 0.020 0.000 0.900 268 D HN 0.360 nan 8.370 nan 0.000 0.531 269 K N -0.264 120.148 120.400 0.020 0.000 3.071 269 K HA -0.208 4.133 4.320 0.035 0.000 0.265 269 K C -0.547 176.065 176.600 0.020 0.000 1.060 269 K CA 0.617 56.915 56.287 0.019 0.000 0.767 269 K CB -1.015 31.494 32.500 0.014 0.000 1.241 269 K HN 0.190 nan 8.250 nan 0.000 0.486 270 K N 0.500 120.915 120.400 0.024 0.000 2.123 270 K HA 0.199 4.540 4.320 0.035 0.000 0.259 270 K C -0.414 176.207 176.600 0.035 0.000 0.960 270 K CA -1.073 55.229 56.287 0.026 0.000 0.872 270 K CB 1.139 33.653 32.500 0.022 0.000 1.079 270 K HN 0.029 nan 8.250 nan 0.000 0.440 271 D N 3.282 123.706 120.400 0.039 0.000 2.343 271 D HA 0.053 4.714 4.640 0.035 0.000 0.255 271 D C -1.556 174.793 176.300 0.083 0.000 1.187 271 D CA -1.852 52.183 54.000 0.057 0.000 0.875 271 D CB 1.076 41.906 40.800 0.050 0.000 1.136 271 D HN 0.250 nan 8.370 nan 0.000 0.469 272 P HA 0.017 nan 4.420 nan 0.000 0.261 272 P C 0.723 178.249 177.300 0.377 0.000 1.268 272 P CA 0.102 63.328 63.100 0.209 0.000 0.833 272 P CB 0.241 32.100 31.700 0.266 0.000 1.231 273 S N -1.258 114.598 115.700 0.259 0.000 2.496 273 S HA 0.142 4.633 4.470 0.035 0.000 0.224 273 S C 1.310 176.091 174.600 0.300 0.000 0.996 273 S CA 0.008 58.356 58.200 0.247 0.000 0.927 273 S CB -0.968 62.305 63.200 0.122 0.000 0.774 273 S HN 0.165 nan 8.310 nan 0.000 0.524 274 G N 2.974 111.969 108.800 0.324 0.000 2.380 274 G HA2 0.444 4.425 3.960 0.035 0.000 0.262 274 G HA3 0.444 4.425 3.960 0.035 0.000 0.262 274 G C -1.224 173.959 174.900 0.471 0.000 1.243 274 G CA -1.430 43.902 45.100 0.386 0.000 0.865 274 G HN 0.158 nan 8.290 nan 0.000 0.513 275 P HA -0.197 nan 4.420 nan 0.000 0.217 275 P C 0.703 178.148 177.300 0.242 0.000 1.148 275 P CA 1.273 64.586 63.100 0.355 0.000 0.828 275 P CB 0.156 31.904 31.700 0.079 0.000 0.783 276 Y N -0.562 119.945 120.300 0.343 0.000 2.516 276 Y HA -0.069 4.501 4.550 0.034 0.000 0.291 276 Y C 2.561 178.533 175.900 0.121 0.000 1.131 276 Y CA 0.295 58.524 58.100 0.215 0.000 1.281 276 Y CB -0.934 37.620 38.460 0.157 0.000 1.013 276 Y HN -0.254 nan 8.280 nan 0.000 0.554 277 V N -1.274 118.721 119.914 0.136 0.000 2.287 277 V HA -0.334 3.807 4.120 0.035 0.000 0.248 277 V C 1.739 177.658 176.094 -0.292 0.000 1.053 277 V CA 2.077 64.270 62.300 -0.178 0.000 1.027 277 V CB -0.749 30.788 31.823 -0.476 0.000 0.646 277 V HN 0.517 nan 8.190 nan 0.000 0.447 278 W N -0.475 120.871 121.300 0.077 0.000 2.418 278 W HA 0.074 4.755 4.660 0.035 0.000 0.292 278 W C 2.293 178.764 176.519 -0.080 0.000 1.213 278 W CA 0.449 57.771 57.345 -0.039 0.000 1.283 278 W CB -0.525 28.863 29.460 -0.120 0.000 1.119 278 W HN 0.132 nan 8.180 nan 0.000 0.542 279 I N -0.035 120.585 120.570 0.083 0.000 2.315 279 I HA -0.263 3.928 4.170 0.035 0.000 0.248 279 I C 2.181 178.362 176.117 0.107 0.000 1.117 279 I CA 1.428 62.751 61.300 0.038 0.000 1.404 279 I CB -0.765 37.218 38.000 -0.028 0.000 1.071 279 I HN -0.066 nan 8.210 nan 0.000 0.419 280 T N -0.330 114.294 114.554 0.117 0.000 2.770 280 T HA -0.209 4.162 4.350 0.035 0.000 0.263 280 T C 1.801 176.539 174.700 0.064 0.000 1.039 280 T CA 1.145 63.289 62.100 0.073 0.000 1.142 280 T CB -0.475 68.410 68.868 0.028 0.000 0.868 280 T HN 0.260 nan 8.240 nan 0.000 0.435 281 Y N 2.320 122.585 120.300 -0.058 0.000 2.102 281 Y HA -0.210 4.363 4.550 0.038 0.000 0.280 281 Y C 2.563 178.462 175.900 -0.001 0.000 1.178 281 Y CA 1.108 59.175 58.100 -0.054 0.000 1.146 281 Y CB -0.779 37.619 38.460 -0.102 0.000 0.968 281 Y HN 0.202 nan 8.280 nan 0.000 0.504 282 A N -0.195 122.782 122.820 0.261 0.000 1.972 282 A HA -0.050 4.291 4.320 0.035 0.000 0.219 282 A C 2.397 180.071 177.584 0.149 0.000 1.169 282 A CA 1.622 53.774 52.037 0.190 0.000 0.635 282 A CB -1.322 17.736 19.000 0.096 0.000 0.810 282 A HN 0.571 nan 8.150 nan 0.000 0.446 283 A N -0.539 122.350 122.820 0.116 0.000 1.930 283 A HA 0.053 4.394 4.320 0.035 0.000 0.217 283 A C 2.190 179.788 177.584 0.023 0.000 1.175 283 A CA 1.633 53.727 52.037 0.095 0.000 0.627 283 A CB -0.768 18.275 19.000 0.072 0.000 0.815 283 A HN 0.351 nan 8.150 nan 0.000 0.443 284 V N -0.017 119.881 119.914 -0.027 0.000 2.307 284 V HA -0.311 3.830 4.120 0.035 0.000 0.245 284 V C 2.613 178.665 176.094 -0.069 0.000 1.045 284 V CA 2.205 64.451 62.300 -0.090 0.000 1.024 284 V CB -0.976 30.739 31.823 -0.179 0.000 0.651 284 V HN 0.628 nan 8.190 nan 0.000 0.449 285 Q N -0.130 119.655 119.800 -0.025 0.000 2.135 285 Q HA -0.184 4.177 4.340 0.035 0.000 0.204 285 Q C 2.515 178.543 176.000 0.046 0.000 0.981 285 Q CA 1.950 57.771 55.803 0.029 0.000 0.856 285 Q CB -0.275 28.538 28.738 0.125 0.000 0.902 285 Q HN 0.609 nan 8.270 nan 0.000 0.425 286 S N 1.044 116.794 115.700 0.084 0.000 2.356 286 S HA -0.157 4.334 4.470 0.035 0.000 0.223 286 S C 1.830 176.407 174.600 -0.037 0.000 1.032 286 S CA 1.137 59.397 58.200 0.099 0.000 1.005 286 S CB -0.298 63.039 63.200 0.227 0.000 0.867 286 S HN 0.280 nan 8.310 nan 0.000 0.449 287 L N 1.978 123.150 121.223 -0.085 0.000 2.027 287 L HA 0.051 4.412 4.340 0.035 0.000 0.206 287 L C 2.319 179.088 176.870 -0.168 0.000 1.074 287 L CA 1.967 56.704 54.840 -0.172 0.000 0.745 287 L CB -1.120 40.827 42.059 -0.187 0.000 0.898 287 L HN 0.224 nan 8.230 nan 0.000 0.433 288 A N -1.463 121.289 122.820 -0.112 0.000 1.902 288 A HA -0.188 4.153 4.320 0.035 0.000 0.217 288 A C 2.266 179.811 177.584 -0.065 0.000 1.181 288 A CA 2.233 54.215 52.037 -0.092 0.000 0.623 288 A CB -1.249 17.714 19.000 -0.063 0.000 0.818 288 A HN 0.527 nan 8.150 nan 0.000 0.443 289 T N 0.254 114.787 114.554 -0.036 0.000 2.708 289 T HA -0.055 4.316 4.350 0.035 0.000 0.266 289 T C 2.245 176.924 174.700 -0.035 0.000 1.037 289 T CA 1.712 63.805 62.100 -0.012 0.000 1.146 289 T CB -0.477 68.410 68.868 0.031 0.000 0.865 289 T HN 0.610 nan 8.240 nan 0.000 0.435 290 A N 1.154 123.933 122.820 -0.069 0.000 1.883 290 A HA -0.023 4.318 4.320 0.035 0.000 0.217 290 A C 2.318 179.843 177.584 -0.099 0.000 1.186 290 A CA 1.309 53.290 52.037 -0.093 0.000 0.624 290 A CB -0.900 18.013 19.000 -0.145 0.000 0.822 290 A HN 0.481 nan 8.150 nan 0.000 0.444 291 L N -0.914 120.230 121.223 -0.132 0.000 2.046 291 L HA -0.226 4.135 4.340 0.035 0.000 0.208 291 L C 2.642 179.474 176.870 -0.063 0.000 1.077 291 L CA 1.816 56.585 54.840 -0.120 0.000 0.747 291 L CB -0.580 41.385 42.059 -0.157 0.000 0.896 291 L HN 0.479 nan 8.230 nan 0.000 0.432 292 E N -0.369 119.801 120.200 -0.051 0.000 2.047 292 E HA -0.227 4.144 4.350 0.035 0.000 0.191 292 E C 2.299 178.888 176.600 -0.018 0.000 0.987 292 E CA 0.952 57.336 56.400 -0.027 0.000 0.799 292 E CB -0.041 29.648 29.700 -0.017 0.000 0.752 292 E HN 0.282 nan 8.360 nan 0.000 0.449 293 R N 0.433 120.921 120.500 -0.019 0.000 2.090 293 R HA -0.086 4.276 4.340 0.035 0.000 0.228 293 R C 2.271 178.563 176.300 -0.013 0.000 1.110 293 R CA 1.810 57.903 56.100 -0.011 0.000 0.973 293 R CB -0.026 30.271 30.300 -0.006 0.000 0.869 293 R HN 0.262 nan 8.270 nan 0.000 0.440 294 T N -3.936 110.605 114.554 -0.022 0.000 3.035 294 T HA 0.153 4.524 4.350 0.035 0.000 0.259 294 T C 1.513 176.206 174.700 -0.012 0.000 1.078 294 T CA 0.515 62.604 62.100 -0.018 0.000 1.132 294 T CB 0.180 69.032 68.868 -0.027 0.000 0.900 294 T HN 0.362 nan 8.240 nan 0.000 0.480 295 G N 1.130 109.922 108.800 -0.013 0.000 2.200 295 G HA2 -0.285 3.696 3.960 0.035 0.000 0.267 295 G HA3 -0.285 3.696 3.960 0.035 0.000 0.267 295 G C 0.215 175.116 174.900 0.002 0.000 0.993 295 G CA 0.655 45.752 45.100 -0.005 0.000 0.701 295 G HN 0.948 nan 8.290 nan 0.000 0.524 296 S N -0.204 115.496 115.700 -0.000 0.000 2.617 296 S HA 0.522 5.013 4.470 0.035 0.000 0.283 296 S C 1.030 175.655 174.600 0.041 0.000 1.189 296 S CA 0.323 58.533 58.200 0.016 0.000 1.036 296 S CB 1.121 64.326 63.200 0.009 0.000 1.014 296 S HN 0.420 nan 8.310 nan 0.000 0.522 297 D N 1.261 121.708 120.400 0.079 0.000 2.398 297 D HA 0.079 4.740 4.640 0.035 0.000 0.210 297 D C -0.341 176.075 176.300 0.194 0.000 1.094 297 D CA -0.066 54.037 54.000 0.171 0.000 0.839 297 D CB -0.069 40.818 40.800 0.145 0.000 0.963 297 D HN 0.479 nan 8.370 nan 0.000 0.506 298 E N 1.919 122.186 120.200 0.111 0.000 2.217 298 E HA 0.092 4.463 4.350 0.035 0.000 0.279 298 E C -1.671 175.000 176.600 0.118 0.000 1.068 298 E CA -1.526 54.931 56.400 0.095 0.000 0.882 298 E CB 1.505 31.233 29.700 0.047 0.000 1.039 298 E HN 0.050 nan 8.360 nan 0.000 0.418 299 P HA -0.216 nan 4.420 nan 0.000 0.217 299 P C 1.369 178.680 177.300 0.018 0.000 1.158 299 P CA 1.212 64.411 63.100 0.165 0.000 0.887 299 P CB 0.208 32.044 31.700 0.226 0.000 0.792 300 L N -1.702 119.494 121.223 -0.044 0.000 2.141 300 L HA -0.137 4.224 4.340 0.035 0.000 0.209 300 L C 2.395 179.205 176.870 -0.099 0.000 1.094 300 L CA 1.298 56.041 54.840 -0.163 0.000 0.763 300 L CB -0.916 41.026 42.059 -0.195 0.000 0.908 300 L HN -0.030 nan 8.230 nan 0.000 0.437 301 A N 0.034 122.825 122.820 -0.048 0.000 1.969 301 A HA -0.112 4.229 4.320 0.035 0.000 0.218 301 A C 2.198 179.745 177.584 -0.060 0.000 1.169 301 A CA 1.091 53.103 52.037 -0.042 0.000 0.635 301 A CB -0.445 18.545 19.000 -0.017 0.000 0.810 301 A HN 0.358 nan 8.150 nan 0.000 0.445 302 L N -0.667 120.515 121.223 -0.067 0.000 2.056 302 L HA -0.123 4.238 4.340 0.035 0.000 0.207 302 L C 2.471 179.250 176.870 -0.150 0.000 1.078 302 L CA 0.921 55.695 54.840 -0.110 0.000 0.749 302 L CB -0.681 41.297 42.059 -0.134 0.000 0.901 302 L HN 0.214 nan 8.230 nan 0.000 0.433 303 V N 0.420 120.240 119.914 -0.156 0.000 2.343 303 V HA -0.299 3.842 4.120 0.035 0.000 0.247 303 V C 2.636 178.631 176.094 -0.165 0.000 1.051 303 V CA 1.954 64.133 62.300 -0.201 0.000 1.036 303 V CB -0.643 31.067 31.823 -0.189 0.000 0.654 303 V HN 0.488 nan 8.190 nan 0.000 0.451 304 K N 0.519 120.849 120.400 -0.117 0.000 2.057 304 K HA -0.290 4.051 4.320 0.035 0.000 0.207 304 K C 1.903 178.469 176.600 -0.058 0.000 1.049 304 K CA 2.369 58.611 56.287 -0.075 0.000 0.931 304 K CB -0.388 32.078 32.500 -0.057 0.000 0.714 304 K HN 0.538 nan 8.250 nan 0.000 0.440 305 D N 0.456 120.816 120.400 -0.066 0.000 2.123 305 D HA -0.153 4.508 4.640 0.035 0.000 0.196 305 D C 2.100 178.377 176.300 -0.037 0.000 0.992 305 D CA 1.205 55.178 54.000 -0.045 0.000 0.833 305 D CB 0.047 40.817 40.800 -0.050 0.000 0.954 305 D HN 0.276 nan 8.370 nan 0.000 0.455 306 L N -0.173 120.983 121.223 -0.112 0.000 2.109 306 L HA -0.047 4.314 4.340 0.035 0.000 0.207 306 L C 2.468 179.365 176.870 0.046 0.000 1.086 306 L CA 0.921 55.687 54.840 -0.123 0.000 0.760 306 L CB -0.279 41.449 42.059 -0.551 0.000 0.910 306 L HN -0.019 nan 8.230 nan 0.000 0.437 307 K N 0.035 120.421 120.400 -0.023 0.000 2.148 307 K HA -0.083 4.258 4.320 0.035 0.000 0.204 307 K C 2.164 178.831 176.600 0.112 0.000 1.050 307 K CA 1.188 57.532 56.287 0.095 0.000 0.942 307 K CB -0.131 32.386 32.500 0.029 0.000 0.724 307 K HN 0.282 nan 8.250 nan 0.000 0.446 308 A N 1.501 124.361 122.820 0.066 0.000 1.903 308 A HA -0.051 4.290 4.320 0.035 0.000 0.213 308 A C 1.572 179.201 177.584 0.075 0.000 1.185 308 A CA 1.152 53.224 52.037 0.058 0.000 0.628 308 A CB 0.009 19.026 19.000 0.029 0.000 0.830 308 A HN 0.185 nan 8.150 nan 0.000 0.446 309 N N -1.489 117.264 118.700 0.089 0.000 2.210 309 N HA 0.283 5.044 4.740 0.035 0.000 0.203 309 N C 0.914 176.501 175.510 0.127 0.000 1.175 309 N CA 0.950 54.051 53.050 0.086 0.000 0.894 309 N CB 0.895 39.416 38.487 0.057 0.000 1.041 309 N HN 0.621 nan 8.380 nan 0.000 0.506 310 G N 1.011 109.945 108.800 0.224 0.000 2.741 310 G HA2 0.153 4.135 3.960 0.035 0.000 0.222 310 G HA3 0.153 4.135 3.960 0.035 0.000 0.222 310 G C -0.915 174.169 174.900 0.307 0.000 1.364 310 G CA -0.304 44.991 45.100 0.325 0.000 0.866 310 G HN 0.591 nan 8.290 nan 0.000 0.555 311 A N -0.423 122.556 122.820 0.265 0.000 2.574 311 A HA 0.751 5.092 4.320 0.035 0.000 0.297 311 A C -0.599 177.038 177.584 0.089 0.000 1.062 311 A CA -0.470 51.683 52.037 0.193 0.000 0.686 311 A CB 1.505 20.684 19.000 0.298 0.000 1.285 311 A HN 1.002 nan 8.150 nan 0.000 0.403 312 N N 1.898 120.640 118.700 0.069 0.000 2.426 312 N HA 0.565 5.326 4.740 0.035 0.000 0.257 312 N C -0.178 175.364 175.510 0.053 0.000 1.002 312 N CA 0.270 53.343 53.050 0.038 0.000 0.942 312 N CB 1.635 40.141 38.487 0.031 0.000 1.112 312 N HN 0.901 nan 8.380 nan 0.000 0.499 313 T N -3.302 111.270 114.554 0.030 0.000 2.831 313 T HA 0.294 4.665 4.350 0.035 0.000 0.287 313 T C 1.228 175.933 174.700 0.009 0.000 1.070 313 T CA -0.772 61.360 62.100 0.054 0.000 1.010 313 T CB 0.685 69.589 68.868 0.060 0.000 1.264 313 T HN 0.049 nan 8.240 nan 0.000 0.532 314 V N -0.067 119.863 119.914 0.027 0.000 3.141 314 V HA 0.142 4.283 4.120 0.035 0.000 0.265 314 V C 1.806 177.801 176.094 -0.165 0.000 1.126 314 V CA 1.406 63.685 62.300 -0.035 0.000 1.141 314 V CB -1.546 30.291 31.823 0.024 0.000 0.743 314 V HN 0.827 nan 8.190 nan 0.000 0.492 315 I N -1.492 118.924 120.570 -0.256 0.000 3.928 315 I HA 0.774 4.965 4.170 0.035 0.000 0.335 315 I C 0.775 176.772 176.117 -0.200 0.000 1.325 315 I CA 0.321 61.315 61.300 -0.510 0.000 1.107 315 I CB -0.144 37.349 38.000 -0.844 0.000 1.014 315 I HN 0.418 nan 8.210 nan 0.000 0.400 316 G N 1.976 110.703 108.800 -0.122 0.000 2.434 316 G HA2 -0.074 3.907 3.960 0.035 0.000 0.671 316 G HA3 -0.074 3.907 3.960 0.035 0.000 0.671 316 G C -3.217 171.632 174.900 -0.084 0.000 1.280 316 G CA -0.848 44.202 45.100 -0.083 0.000 0.975 316 G HN 0.060 nan 8.290 nan 0.000 0.510 317 P HA 0.400 nan 4.420 nan 0.000 0.265 317 P C 0.018 177.237 177.300 -0.135 0.000 1.222 317 P CA 0.174 63.230 63.100 -0.073 0.000 0.767 317 P CB 0.354 32.022 31.700 -0.053 0.000 0.801 318 L N 4.492 125.601 121.223 -0.189 0.000 2.322 318 L HA 0.463 4.824 4.340 0.035 0.000 0.279 318 L C 0.557 177.185 176.870 -0.402 0.000 1.036 318 L CA -0.438 54.143 54.840 -0.431 0.000 0.807 318 L CB 1.105 42.721 42.059 -0.738 0.000 1.226 318 L HN 0.293 nan 8.230 nan 0.000 0.433 319 N N 2.397 120.826 118.700 -0.451 0.000 2.371 319 N HA 0.385 5.146 4.740 0.035 0.000 0.291 319 N C -1.504 173.872 175.510 -0.224 0.000 1.053 319 N CA -0.443 52.490 53.050 -0.193 0.000 0.870 319 N CB 2.381 40.829 38.487 -0.065 0.000 1.503 319 N HN 0.441 nan 8.380 nan 0.000 0.485 320 W N 1.142 122.462 121.300 0.034 0.000 2.570 320 W HA 0.183 4.872 4.660 0.048 0.000 0.337 320 W C 0.456 176.994 176.519 0.032 0.000 1.067 320 W CA -0.448 56.919 57.345 0.037 0.000 1.229 320 W CB 1.457 30.936 29.460 0.032 0.000 1.355 320 W HN 0.518 nan 8.180 nan 0.000 0.555 321 D N -0.103 120.455 120.400 0.264 0.000 2.433 321 D HA 0.038 4.699 4.640 0.035 0.000 0.255 321 D C 0.527 176.921 176.300 0.156 0.000 1.226 321 D CA -0.077 54.024 54.000 0.167 0.000 1.015 321 D CB 0.668 41.538 40.800 0.117 0.000 1.091 321 D HN 0.299 nan 8.370 nan 0.000 0.527 322 E N -1.098 119.163 120.200 0.102 0.000 2.338 322 E HA -0.071 4.300 4.350 0.035 0.000 0.197 322 E C 1.221 177.864 176.600 0.071 0.000 1.007 322 E CA 0.756 57.201 56.400 0.074 0.000 0.849 322 E CB 0.003 29.736 29.700 0.056 0.000 0.774 322 E HN 0.287 nan 8.360 nan 0.000 0.506 323 K N -0.627 119.824 120.400 0.086 0.000 2.459 323 K HA 0.139 4.480 4.320 0.035 0.000 0.193 323 K C 1.090 177.749 176.600 0.099 0.000 1.030 323 K CA 0.766 57.102 56.287 0.082 0.000 1.026 323 K CB 0.661 33.204 32.500 0.072 0.000 0.809 323 K HN 0.268 nan 8.250 nan 0.000 0.504 324 G N 1.861 110.737 108.800 0.128 0.000 2.141 324 G HA2 -0.173 3.808 3.960 0.035 0.000 0.231 324 G HA3 -0.173 3.808 3.960 0.035 0.000 0.231 324 G C -0.413 174.675 174.900 0.315 0.000 0.984 324 G CA -0.126 45.059 45.100 0.143 0.000 0.660 324 G HN 0.256 nan 8.290 nan 0.000 0.525 325 D N -0.018 120.562 120.400 0.301 0.000 2.229 325 D HA 0.528 5.189 4.640 0.035 0.000 0.249 325 D C 0.793 177.232 176.300 0.231 0.000 1.027 325 D CA -0.403 53.756 54.000 0.266 0.000 0.923 325 D CB 1.406 42.293 40.800 0.146 0.000 1.174 325 D HN 0.155 nan 8.370 nan 0.000 0.443 326 L N 1.737 123.001 121.223 0.068 0.000 2.331 326 L HA 0.165 4.526 4.340 0.035 0.000 0.278 326 L C 0.754 177.607 176.870 -0.028 0.000 1.106 326 L CA -0.298 54.445 54.840 -0.161 0.000 0.824 326 L CB 0.509 42.487 42.059 -0.133 0.000 1.142 326 L HN 0.060 nan 8.230 nan 0.000 0.443 327 K N 2.281 122.645 120.400 -0.060 0.000 2.218 327 K HA 0.375 4.716 4.320 0.035 0.000 0.276 327 K C 0.870 177.470 176.600 -0.000 0.000 1.022 327 K CA 0.132 56.419 56.287 -0.000 0.000 0.946 327 K CB 0.848 33.346 32.500 -0.003 0.000 1.000 327 K HN 0.842 nan 8.250 nan 0.000 0.468 328 G N 2.318 111.141 108.800 0.038 0.000 2.147 328 G HA2 -0.301 3.680 3.960 0.035 0.000 0.244 328 G HA3 -0.301 3.680 3.960 0.035 0.000 0.244 328 G C -0.345 174.573 174.900 0.031 0.000 1.005 328 G CA -0.285 44.828 45.100 0.022 0.000 0.713 328 G HN 0.627 nan 8.290 nan 0.000 0.515 329 F N 2.109 122.028 119.950 -0.053 0.000 2.413 329 F HA 0.514 5.062 4.527 0.035 0.000 0.359 329 F C -0.160 175.587 175.800 -0.088 0.000 1.122 329 F CA -0.766 57.178 58.000 -0.094 0.000 1.160 329 F CB 0.628 39.569 39.000 -0.099 0.000 1.146 329 F HN 0.064 nan 8.300 nan 0.000 0.514 330 D N 5.552 125.879 120.400 -0.122 0.000 2.299 330 D HA 0.329 4.990 4.640 0.035 0.000 0.243 330 D C -1.009 175.207 176.300 -0.140 0.000 0.982 330 D CA -0.116 53.897 54.000 0.022 0.000 0.924 330 D CB 1.711 42.512 40.800 0.002 0.000 1.238 330 D HN 0.224 nan 8.370 nan 0.000 0.484 331 F N 0.118 120.171 119.950 0.171 0.000 2.469 331 F HA 0.558 5.106 4.527 0.035 0.000 0.332 331 F C 1.129 177.010 175.800 0.135 0.000 1.103 331 F CA -0.639 57.477 58.000 0.192 0.000 0.979 331 F CB 1.945 41.085 39.000 0.234 0.000 1.137 331 F HN 0.214 nan 8.300 nan 0.000 0.463 332 G N 1.209 110.203 108.800 0.323 0.000 2.461 332 G HA2 0.592 4.573 3.960 0.035 0.000 0.329 332 G HA3 0.592 4.573 3.960 0.035 0.000 0.329 332 G C -1.380 173.616 174.900 0.160 0.000 1.170 332 G CA -0.716 44.470 45.100 0.144 0.000 0.935 332 G HN 0.452 nan 8.290 nan 0.000 0.492 333 V N 0.370 120.188 119.914 -0.161 0.000 2.472 333 V HA 0.603 4.744 4.120 0.035 0.000 0.290 333 V C -0.799 175.049 176.094 -0.411 0.000 1.037 333 V CA -0.310 61.869 62.300 -0.200 0.000 0.908 333 V CB 0.821 32.297 31.823 -0.580 0.000 0.985 333 V HN 0.498 nan 8.190 nan 0.000 0.454 334 F N 1.788 121.734 119.950 -0.008 0.000 2.588 334 F HA 0.539 5.087 4.527 0.035 0.000 0.314 334 F C 0.055 175.910 175.800 0.092 0.000 1.069 334 F CA -0.699 57.339 58.000 0.063 0.000 0.931 334 F CB 1.976 41.075 39.000 0.165 0.000 1.260 334 F HN 0.369 nan 8.300 nan 0.000 0.465 335 Q N 2.713 122.653 119.800 0.234 0.000 2.325 335 Q HA 0.181 4.542 4.340 0.035 0.000 0.262 335 Q C -1.132 174.831 176.000 -0.062 0.000 0.968 335 Q CA -0.482 55.390 55.803 0.114 0.000 0.877 335 Q CB 1.408 30.187 28.738 0.069 0.000 1.253 335 Q HN 0.772 nan 8.270 nan 0.000 0.448 336 W N 3.508 124.657 121.300 -0.252 0.000 2.213 336 W HA 0.267 4.948 4.660 0.035 0.000 0.356 336 W C -0.311 175.851 176.519 -0.595 0.000 1.273 336 W CA -0.092 57.062 57.345 -0.318 0.000 1.391 336 W CB 1.200 30.597 29.460 -0.105 0.000 1.187 336 W HN 0.708 nan 8.180 nan 0.000 0.649 337 H N 0.128 119.206 119.070 0.012 0.000 2.928 337 H HA 0.257 4.835 4.556 0.035 0.000 0.371 337 H C 0.659 176.028 175.328 0.068 0.000 1.186 337 H CA -0.105 55.954 56.048 0.018 0.000 1.134 337 H CB 1.497 31.216 29.762 -0.073 0.000 1.824 337 H HN 0.473 nan 8.280 nan 0.000 0.554 338 A N 0.885 123.823 122.820 0.196 0.000 2.019 338 A HA -0.180 4.161 4.320 0.035 0.000 0.219 338 A C 1.350 178.992 177.584 0.097 0.000 1.164 338 A CA 1.931 54.049 52.037 0.134 0.000 0.644 338 A CB -0.490 18.566 19.000 0.094 0.000 0.805 338 A HN 0.705 nan 8.150 nan 0.000 0.449 339 D N -2.486 117.957 120.400 0.071 0.000 2.328 339 D HA 0.289 4.950 4.640 0.035 0.000 0.226 339 D C 1.149 177.452 176.300 0.004 0.000 1.066 339 D CA 0.867 54.885 54.000 0.030 0.000 0.861 339 D CB -0.496 40.306 40.800 0.004 0.000 0.912 339 D HN 0.708 nan 8.370 nan 0.000 0.521 340 G N 0.103 108.900 108.800 -0.005 0.000 2.199 340 G HA2 -0.301 3.680 3.960 0.035 0.000 0.254 340 G HA3 -0.301 3.680 3.960 0.035 0.000 0.254 340 G C 0.511 175.198 174.900 -0.355 0.000 0.982 340 G CA 0.464 45.526 45.100 -0.063 0.000 0.632 340 G HN 0.817 nan 8.290 nan 0.000 0.529 341 S N -0.168 115.356 115.700 -0.292 0.000 2.634 341 S HA 0.775 5.266 4.470 0.035 0.000 0.261 341 S C 0.225 174.473 174.600 -0.586 0.000 1.271 341 S CA 0.739 58.752 58.200 -0.313 0.000 0.985 341 S CB 1.858 65.002 63.200 -0.093 0.000 0.968 341 S HN 2.006 nan 8.310 nan 0.000 0.568 342 S N -0.565 114.881 115.700 -0.424 0.000 2.537 342 S HA 0.718 5.209 4.470 0.035 0.000 0.270 342 S C -0.861 173.760 174.600 0.034 0.000 1.142 342 S CA -0.832 57.127 58.200 -0.402 0.000 0.870 342 S CB 1.220 63.947 63.200 -0.788 0.000 1.112 342 S HN 1.164 nan 8.310 nan 0.000 0.466 343 T N -0.477 114.187 114.554 0.183 0.000 2.863 343 T HA 0.654 5.025 4.350 0.035 0.000 0.285 343 T C -0.807 174.009 174.700 0.193 0.000 1.009 343 T CA -1.205 61.032 62.100 0.227 0.000 0.989 343 T CB 0.789 69.811 68.868 0.256 0.000 1.004 343 T HN 0.682 nan 8.240 nan 0.000 0.455 344 K N 1.453 121.872 120.400 0.032 0.000 2.484 344 K HA 0.396 4.737 4.320 0.035 0.000 0.280 344 K C 1.297 177.791 176.600 -0.177 0.000 1.013 344 K CA 0.100 56.180 56.287 -0.346 0.000 1.029 344 K CB 0.138 32.456 32.500 -0.303 0.000 0.902 344 K HN 0.720 nan 8.250 nan 0.000 0.481 345 A N 2.232 124.910 122.820 -0.236 0.000 2.014 345 A HA 0.128 4.469 4.320 0.035 0.000 0.218 345 A C 0.988 178.602 177.584 0.050 0.000 1.163 345 A CA 1.922 53.925 52.037 -0.056 0.000 0.652 345 A CB -0.394 18.500 19.000 -0.177 0.000 0.808 345 A HN 0.759 nan 8.150 nan 0.000 0.449 346 K N 0.000 120.397 120.400 -0.005 0.000 2.780 346 K HA 0.000 4.341 4.320 0.035 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543