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 2x8r_1_F DATA FIRST_RESID 10 DATA SEQUENCE TTVQGFDISN HQKSVNFEAA KKDGAQFVMI KATEGTTYKD TVFNSHYTGA DATA SEQUENCE TKAGLLRGGY HFARPDKSTG STQAKFFLKN GGGWSDDNRT LPGMLDIEYN DATA SEQUENCE PYGATcYGLS HSQMVAWIHD FVNEYHHATS RWPMIYTTAD WWNRcTGNAK DATA SEQUENCE GFGDKCPLVL AAYSSSPPKT IPGDWKTWTI WQNSDKYKHG GDSDKFNGPM DATA SEQUENCE TQLRKLASG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.789 174.700 0.149 0.000 1.109 10 T CA 0.000 62.166 62.100 0.109 0.000 1.349 10 T CB 0.000 68.936 68.868 0.113 0.000 0.612 11 T N -1.294 113.385 114.554 0.209 0.000 2.916 11 T HA 0.814 5.163 4.350 -0.001 0.000 0.292 11 T C -0.918 173.971 174.700 0.316 0.000 1.055 11 T CA -0.852 61.425 62.100 0.294 0.000 1.009 11 T CB 1.522 70.601 68.868 0.351 0.000 1.118 11 T HN 0.926 nan 8.240 nan 0.000 0.497 12 V N 2.164 122.338 119.914 0.434 0.000 2.448 12 V HA 0.468 4.587 4.120 -0.001 0.000 0.295 12 V C 0.055 176.422 176.094 0.454 0.000 1.025 12 V CA -0.818 61.728 62.300 0.410 0.000 0.859 12 V CB 1.472 33.553 31.823 0.429 0.000 0.988 12 V HN 1.043 nan 8.190 nan 0.000 0.431 13 Q N 2.919 122.870 119.800 0.252 0.000 2.364 13 Q HA 0.549 4.888 4.340 -0.001 0.000 0.267 13 Q C 0.170 176.083 176.000 -0.145 0.000 0.999 13 Q CA 0.948 56.798 55.803 0.080 0.000 0.886 13 Q CB 1.151 29.903 28.738 0.024 0.000 1.243 13 Q HN 0.976 nan 8.270 nan 0.000 0.415 14 G N 2.225 110.677 108.800 -0.580 0.000 2.827 14 G HA2 0.732 4.691 3.960 -0.001 0.000 0.296 14 G HA3 0.732 4.691 3.960 -0.001 0.000 0.296 14 G C -1.621 172.860 174.900 -0.699 0.000 1.362 14 G CA -0.449 43.873 45.100 -1.297 0.000 0.809 14 G HN 0.806 nan 8.290 nan 0.000 0.522 15 F N -1.289 118.134 119.950 -0.877 0.000 2.779 15 F HA 0.782 5.309 4.527 -0.001 0.000 0.316 15 F C -1.780 173.862 175.800 -0.263 0.000 1.164 15 F CA -1.247 56.397 58.000 -0.592 0.000 0.924 15 F CB 1.871 40.424 39.000 -0.745 0.000 1.348 15 F HN 0.709 nan 8.300 nan 0.000 0.467 16 D N 0.749 121.035 120.400 -0.191 0.000 2.756 16 D HA 0.690 5.329 4.640 -0.001 0.000 0.226 16 D C -1.056 175.202 176.300 -0.069 0.000 1.186 16 D CA -0.654 53.243 54.000 -0.172 0.000 0.845 16 D CB 2.948 43.691 40.800 -0.095 0.000 1.610 16 D HN 0.948 nan 8.370 nan 0.000 0.465 17 I N -1.979 118.576 120.570 -0.026 0.000 3.279 17 I HA 0.891 5.060 4.170 -0.001 0.000 0.315 17 I C -0.932 175.233 176.117 0.081 0.000 1.187 17 I CA -0.937 60.346 61.300 -0.028 0.000 0.953 17 I CB 2.135 39.975 38.000 -0.267 0.000 1.279 17 I HN 0.709 nan 8.210 nan 0.000 0.465 18 S N -0.090 115.675 115.700 0.108 0.000 2.724 18 S HA 0.268 4.737 4.470 -0.001 0.000 0.278 18 S C 0.100 174.909 174.600 0.348 0.000 1.190 18 S CA -0.178 58.135 58.200 0.189 0.000 0.860 18 S CB 0.813 64.038 63.200 0.041 0.000 1.206 18 S HN 0.897 nan 8.310 nan 0.000 0.507 19 N N 0.415 119.298 118.700 0.306 0.000 2.585 19 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 19 N C 1.030 176.752 175.510 0.355 0.000 1.102 19 N CA 1.513 54.748 53.050 0.308 0.000 0.920 19 N CB -1.287 37.355 38.487 0.258 0.000 0.963 19 N HN 0.776 nan 8.380 nan 0.000 0.447 20 H N -1.024 118.134 119.070 0.147 0.000 2.489 20 H HA 0.027 4.583 4.556 -0.001 0.000 0.293 20 H C 0.050 175.442 175.328 0.107 0.000 1.066 20 H CA 0.511 56.621 56.048 0.103 0.000 1.305 20 H CB 0.309 30.117 29.762 0.077 0.000 1.386 20 H HN 0.311 nan 8.280 nan 0.000 0.551 21 Q N 0.729 120.697 119.800 0.280 0.000 2.398 21 Q HA 0.146 4.486 4.340 -0.001 0.000 0.251 21 Q C 0.539 176.713 176.000 0.291 0.000 0.999 21 Q CA -0.114 55.823 55.803 0.224 0.000 0.874 21 Q CB 1.502 30.324 28.738 0.141 0.000 1.215 21 Q HN 0.108 nan 8.270 nan 0.000 0.470 22 K N 0.356 120.862 120.400 0.177 0.000 2.288 22 K HA 0.056 4.376 4.320 -0.001 0.000 0.201 22 K C 0.425 177.109 176.600 0.140 0.000 1.048 22 K CA 0.508 56.873 56.287 0.129 0.000 0.956 22 K CB 0.446 32.991 32.500 0.075 0.000 0.746 22 K HN 0.457 nan 8.250 nan 0.000 0.461 23 S N -0.563 115.240 115.700 0.171 0.000 2.579 23 S HA 0.501 4.970 4.470 -0.001 0.000 0.272 23 S C -1.674 172.987 174.600 0.101 0.000 1.141 23 S CA -0.892 57.406 58.200 0.164 0.000 0.843 23 S CB 1.861 65.117 63.200 0.092 0.000 1.122 23 S HN -0.169 nan 8.310 nan 0.000 0.468 24 V N 3.553 123.470 119.914 0.005 0.000 2.686 24 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 24 V C -0.443 175.464 176.094 -0.311 0.000 1.065 24 V CA -1.016 61.101 62.300 -0.304 0.000 0.894 24 V CB 1.998 33.297 31.823 -0.873 0.000 1.004 24 V HN 0.904 nan 8.190 nan 0.000 0.424 25 N N 2.951 121.518 118.700 -0.221 0.000 2.819 25 N HA 0.172 4.912 4.740 -0.001 0.000 0.284 25 N C 0.734 176.148 175.510 -0.159 0.000 1.196 25 N CA 0.069 53.041 53.050 -0.129 0.000 1.114 25 N CB -0.200 38.229 38.487 -0.097 0.000 1.437 25 N HN 0.585 nan 8.380 nan 0.000 0.518 26 F N 0.686 120.658 119.950 0.038 0.000 2.171 26 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 26 F C 2.146 177.928 175.800 -0.030 0.000 1.090 26 F CA 0.950 58.989 58.000 0.065 0.000 1.293 26 F CB 0.190 39.248 39.000 0.096 0.000 1.013 26 F HN 0.340 nan 8.300 nan 0.000 0.486 27 E N 0.211 120.480 120.200 0.116 0.000 2.047 27 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 27 E C 2.510 179.048 176.600 -0.104 0.000 0.987 27 E CA 1.140 57.552 56.400 0.019 0.000 0.799 27 E CB -0.857 28.855 29.700 0.020 0.000 0.752 27 E HN 0.333 nan 8.360 nan 0.000 0.449 28 A N 1.652 124.353 122.820 -0.198 0.000 1.986 28 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 28 A C 2.397 179.530 177.584 -0.751 0.000 1.171 28 A CA 2.182 53.966 52.037 -0.421 0.000 0.640 28 A CB -0.522 18.219 19.000 -0.432 0.000 0.811 28 A HN 0.274 nan 8.150 nan 0.000 0.451 29 A N -0.450 122.005 122.820 -0.608 0.000 1.854 29 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 29 A C 2.055 179.519 177.584 -0.201 0.000 1.192 29 A CA 2.155 53.888 52.037 -0.507 0.000 0.611 29 A CB -0.476 18.253 19.000 -0.451 0.000 0.832 29 A HN 0.385 nan 8.150 nan 0.000 0.442 30 K N 0.067 120.423 120.400 -0.073 0.000 2.034 30 K HA -0.215 4.104 4.320 -0.001 0.000 0.214 30 K C 2.275 178.853 176.600 -0.037 0.000 1.051 30 K CA 2.819 59.101 56.287 -0.009 0.000 0.931 30 K CB -0.670 31.843 32.500 0.021 0.000 0.715 30 K HN 0.416 nan 8.250 nan 0.000 0.446 31 K N 0.593 120.943 120.400 -0.082 0.000 2.152 31 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 31 K C 1.702 178.272 176.600 -0.050 0.000 1.048 31 K CA 2.076 58.324 56.287 -0.065 0.000 0.933 31 K CB -0.675 31.773 32.500 -0.086 0.000 0.721 31 K HN 0.319 nan 8.250 nan 0.000 0.447 32 D N -1.349 119.002 120.400 -0.080 0.000 2.328 32 D HA 0.180 4.820 4.640 -0.001 0.000 0.221 32 D C 1.012 177.337 176.300 0.041 0.000 1.072 32 D CA 0.915 54.917 54.000 0.003 0.000 0.850 32 D CB 0.311 41.167 40.800 0.094 0.000 0.922 32 D HN 0.593 nan 8.370 nan 0.000 0.516 33 G N 0.179 108.995 108.800 0.027 0.000 2.179 33 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.220 33 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.220 33 G C 0.590 175.526 174.900 0.061 0.000 0.990 33 G CA 0.030 45.161 45.100 0.052 0.000 0.646 33 G HN 0.541 nan 8.290 nan 0.000 0.517 34 A N 0.041 122.888 122.820 0.045 0.000 2.511 34 A HA 0.598 4.917 4.320 -0.001 0.000 0.242 34 A C 1.170 178.803 177.584 0.081 0.000 1.069 34 A CA 1.065 53.119 52.037 0.028 0.000 0.763 34 A CB 0.327 19.330 19.000 0.004 0.000 1.001 34 A HN 0.342 nan 8.150 nan 0.000 0.498 35 Q N 0.331 120.191 119.800 0.099 0.000 2.211 35 Q HA 0.230 4.570 4.340 -0.001 0.000 0.242 35 Q C -0.750 175.412 176.000 0.270 0.000 0.825 35 Q CA 0.461 56.375 55.803 0.186 0.000 0.951 35 Q CB 0.677 29.550 28.738 0.224 0.000 1.130 35 Q HN 0.852 nan 8.270 nan 0.000 0.496 36 F N -2.123 117.891 119.950 0.106 0.000 2.645 36 F HA 0.786 5.312 4.527 -0.000 0.000 0.310 36 F C -1.221 174.589 175.800 0.016 0.000 1.102 36 F CA -1.488 56.540 58.000 0.047 0.000 0.952 36 F CB 1.436 40.446 39.000 0.017 0.000 1.326 36 F HN -0.308 nan 8.300 nan 0.000 0.456 37 V N 3.527 123.440 119.914 -0.003 0.000 2.851 37 V HA 0.611 4.731 4.120 -0.001 0.000 0.307 37 V C -1.691 174.381 176.094 -0.037 0.000 1.129 37 V CA -0.701 61.398 62.300 -0.336 0.000 0.932 37 V CB 2.248 33.612 31.823 -0.765 0.000 1.024 37 V HN 0.848 nan 8.190 nan 0.000 0.426 38 M N 6.855 126.461 119.600 0.009 0.000 2.268 38 M HA 0.613 5.092 4.480 -0.001 0.000 0.344 38 M C -0.713 175.749 176.300 0.271 0.000 1.106 38 M CA -0.367 55.062 55.300 0.216 0.000 1.010 38 M CB 1.130 33.882 32.600 0.254 0.000 1.649 38 M HN 0.470 nan 8.290 nan 0.000 0.443 39 I N 2.125 122.906 120.570 0.352 0.000 2.436 39 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 39 I C 0.296 176.465 176.117 0.086 0.000 1.010 39 I CA -0.904 60.558 61.300 0.270 0.000 1.098 39 I CB 2.005 40.187 38.000 0.303 0.000 1.266 39 I HN 0.588 nan 8.210 nan 0.000 0.434 40 K N 4.280 124.443 120.400 -0.396 0.000 2.447 40 K HA 0.235 4.555 4.320 -0.001 0.000 0.281 40 K C 0.556 177.106 176.600 -0.082 0.000 1.031 40 K CA 0.323 56.096 56.287 -0.857 0.000 1.019 40 K CB 0.942 33.037 32.500 -0.674 0.000 0.918 40 K HN 0.848 nan 8.250 nan 0.000 0.476 41 A N 3.403 126.128 122.820 -0.157 0.000 1.970 41 A HA 0.128 4.448 4.320 -0.001 0.000 0.204 41 A C 0.244 177.758 177.584 -0.117 0.000 1.325 41 A CA 1.106 52.946 52.037 -0.328 0.000 0.767 41 A CB 0.158 18.863 19.000 -0.492 0.000 0.949 41 A HN 0.799 nan 8.150 nan 0.000 0.481 42 T N -2.453 112.136 114.554 0.059 0.000 2.843 42 T HA 0.623 4.972 4.350 -0.001 0.000 0.302 42 T C -1.146 173.685 174.700 0.219 0.000 1.232 42 T CA -0.561 61.670 62.100 0.218 0.000 1.009 42 T CB 2.067 71.037 68.868 0.171 0.000 1.254 42 T HN 0.338 nan 8.240 nan 0.000 0.504 43 E N -0.065 120.371 120.200 0.393 0.000 2.308 43 E HA 0.531 4.880 4.350 -0.001 0.000 0.275 43 E C 0.648 177.458 176.600 0.350 0.000 0.890 43 E CA -0.086 56.395 56.400 0.135 0.000 0.754 43 E CB 1.307 31.001 29.700 -0.010 0.000 1.207 43 E HN 1.356 nan 8.360 nan 0.000 0.426 44 G N 2.216 111.177 108.800 0.268 0.000 2.582 44 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.288 44 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.288 44 G C 0.881 176.065 174.900 0.473 0.000 1.247 44 G CA 0.970 46.284 45.100 0.357 0.000 0.972 44 G HN 0.940 nan 8.290 nan 0.000 0.557 45 T N -3.901 110.771 114.554 0.197 0.000 3.009 45 T HA 0.236 4.586 4.350 -0.001 0.000 0.258 45 T C 2.019 176.323 174.700 -0.661 0.000 1.063 45 T CA 2.425 64.495 62.100 -0.050 0.000 1.139 45 T CB -0.158 68.701 68.868 -0.016 0.000 0.890 45 T HN 1.861 nan 8.240 nan 0.000 0.471 46 T N -2.825 111.484 114.554 -0.409 0.000 3.041 46 T HA 0.283 4.632 4.350 -0.001 0.000 0.276 46 T C -0.126 174.621 174.700 0.079 0.000 0.948 46 T CA -0.617 61.184 62.100 -0.498 0.000 0.885 46 T CB -0.585 68.174 68.868 -0.181 0.000 1.175 46 T HN 0.347 nan 8.240 nan 0.000 0.529 47 Y N 3.570 124.018 120.300 0.246 0.000 2.436 47 Y HA 0.510 5.060 4.550 -0.001 0.000 0.343 47 Y C -0.158 176.006 175.900 0.440 0.000 1.008 47 Y CA -0.986 57.301 58.100 0.312 0.000 1.241 47 Y CB 0.523 39.107 38.460 0.208 0.000 1.153 47 Y HN 0.002 nan 8.280 nan 0.000 0.521 48 K N 5.289 125.706 120.400 0.028 0.000 2.185 48 K HA 0.130 4.449 4.320 -0.001 0.000 0.269 48 K C -0.885 175.553 176.600 -0.270 0.000 0.987 48 K CA -0.926 55.345 56.287 -0.026 0.000 0.865 48 K CB 1.027 33.519 32.500 -0.013 0.000 1.090 48 K HN 0.621 nan 8.250 nan 0.000 0.450 49 D N 2.652 123.065 120.400 0.021 0.000 2.358 49 D HA -0.030 4.610 4.640 -0.001 0.000 0.258 49 D C 0.643 176.984 176.300 0.068 0.000 1.223 49 D CA 0.152 54.220 54.000 0.114 0.000 0.886 49 D CB 1.073 42.014 40.800 0.236 0.000 1.120 49 D HN 0.643 nan 8.370 nan 0.000 0.482 50 T N 0.313 114.870 114.554 0.006 0.000 3.148 50 T HA 0.007 4.356 4.350 -0.001 0.000 0.253 50 T C 1.554 176.267 174.700 0.022 0.000 1.134 50 T CA 0.035 62.137 62.100 0.005 0.000 1.051 50 T CB 0.147 68.995 68.868 -0.033 0.000 0.959 50 T HN 0.208 nan 8.240 nan 0.000 0.525 51 V N 0.164 120.095 119.914 0.028 0.000 3.650 51 V HA 0.210 4.330 4.120 -0.001 0.000 0.271 51 V C 1.752 177.777 176.094 -0.115 0.000 1.281 51 V CA -0.132 62.098 62.300 -0.117 0.000 1.120 51 V CB -1.025 30.661 31.823 -0.227 0.000 0.856 51 V HN 0.446 nan 8.190 nan 0.000 0.443 52 F N 2.745 122.680 119.950 -0.024 0.000 2.065 52 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 52 F C 2.253 178.090 175.800 0.061 0.000 1.112 52 F CA 2.202 60.239 58.000 0.061 0.000 1.212 52 F CB -0.300 38.714 39.000 0.022 0.000 0.975 52 F HN 0.203 nan 8.300 nan 0.000 0.476 53 N N 0.416 119.093 118.700 -0.038 0.000 2.069 53 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 53 N C 2.196 177.634 175.510 -0.121 0.000 1.031 53 N CA 1.940 54.915 53.050 -0.125 0.000 0.852 53 N CB -0.936 37.553 38.487 0.004 0.000 1.018 53 N HN 0.523 nan 8.380 nan 0.000 0.423 54 S N -0.034 115.608 115.700 -0.097 0.000 2.383 54 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 54 S C 1.727 176.342 174.600 0.026 0.000 1.026 54 S CA 0.879 59.046 58.200 -0.056 0.000 0.981 54 S CB -0.744 62.415 63.200 -0.067 0.000 0.818 54 S HN 0.472 nan 8.310 nan 0.000 0.472 55 H N -1.072 118.024 119.070 0.043 0.000 2.353 55 H HA -0.031 4.524 4.556 -0.001 0.000 0.300 55 H C 2.009 177.234 175.328 -0.172 0.000 1.090 55 H CA 1.675 57.799 56.048 0.127 0.000 1.327 55 H CB -0.229 29.639 29.762 0.177 0.000 1.383 55 H HN 0.459 nan 8.280 nan 0.000 0.508 56 Y N 1.313 121.428 120.300 -0.307 0.000 2.163 56 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 56 Y C 2.624 178.324 175.900 -0.334 0.000 1.136 56 Y CA 1.794 59.642 58.100 -0.419 0.000 1.147 56 Y CB -0.284 37.782 38.460 -0.657 0.000 0.987 56 Y HN 0.087 nan 8.280 nan 0.000 0.509 57 T N -0.781 113.726 114.554 -0.078 0.000 2.684 57 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 57 T C 2.054 176.617 174.700 -0.228 0.000 1.036 57 T CA 1.446 63.481 62.100 -0.107 0.000 1.148 57 T CB -1.095 67.744 68.868 -0.047 0.000 0.863 57 T HN 0.581 nan 8.240 nan 0.000 0.436 58 G N 1.069 109.689 108.800 -0.300 0.000 2.442 58 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.219 58 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.219 58 G C 1.808 176.081 174.900 -1.045 0.000 1.141 58 G CA 0.946 45.746 45.100 -0.501 0.000 0.763 58 G HN 0.598 nan 8.290 nan 0.000 0.554 59 A N 0.288 122.297 122.820 -1.352 0.000 1.873 59 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 59 A C 2.536 179.843 177.584 -0.462 0.000 1.186 59 A CA 2.374 53.817 52.037 -0.991 0.000 0.616 59 A CB -0.995 17.582 19.000 -0.705 0.000 0.823 59 A HN 0.283 nan 8.150 nan 0.000 0.442 60 T N 0.382 114.689 114.554 -0.411 0.000 2.635 60 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 60 T C 2.364 176.959 174.700 -0.174 0.000 1.040 60 T CA 2.840 64.787 62.100 -0.256 0.000 1.156 60 T CB -0.533 68.206 68.868 -0.215 0.000 0.863 60 T HN 0.688 nan 8.240 nan 0.000 0.430 61 K N 0.909 121.205 120.400 -0.173 0.000 2.283 61 K HA 0.369 4.688 4.320 -0.001 0.000 0.202 61 K C 2.247 178.804 176.600 -0.071 0.000 1.048 61 K CA 1.330 57.557 56.287 -0.099 0.000 0.948 61 K CB -0.967 31.487 32.500 -0.077 0.000 0.742 61 K HN 0.516 nan 8.250 nan 0.000 0.458 62 A N -0.544 122.220 122.820 -0.092 0.000 2.208 62 A HA 0.449 4.768 4.320 -0.001 0.000 0.209 62 A C 1.957 179.532 177.584 -0.016 0.000 1.161 62 A CA 1.032 53.058 52.037 -0.018 0.000 0.782 62 A CB -0.575 18.461 19.000 0.060 0.000 0.816 62 A HN 1.572 nan 8.150 nan 0.000 0.477 63 G N -0.892 107.878 108.800 -0.050 0.000 2.198 63 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.257 63 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.257 63 G C -0.069 174.822 174.900 -0.015 0.000 1.042 63 G CA 0.339 45.419 45.100 -0.034 0.000 0.791 63 G HN 0.438 nan 8.290 nan 0.000 0.502 64 L N -0.135 121.068 121.223 -0.034 0.000 2.334 64 L HA 0.533 4.873 4.340 -0.001 0.000 0.277 64 L C 1.331 178.184 176.870 -0.027 0.000 1.075 64 L CA -1.059 53.788 54.840 0.012 0.000 0.804 64 L CB 1.141 43.235 42.059 0.059 0.000 1.174 64 L HN 0.085 nan 8.230 nan 0.000 0.438 65 L N 4.535 125.782 121.223 0.040 0.000 2.456 65 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 65 L C 0.204 177.089 176.870 0.025 0.000 1.189 65 L CA 0.100 54.960 54.840 0.034 0.000 0.846 65 L CB 0.151 42.264 42.059 0.090 0.000 1.111 65 L HN 0.662 nan 8.230 nan 0.000 0.475 66 R N 2.351 122.825 120.500 -0.044 0.000 2.680 66 R HA 0.837 5.176 4.340 -0.001 0.000 0.269 66 R C -1.045 175.278 176.300 0.038 0.000 1.026 66 R CA -0.646 55.407 56.100 -0.079 0.000 0.889 66 R CB 1.576 31.656 30.300 -0.366 0.000 1.241 66 R HN 0.625 nan 8.270 nan 0.000 0.463 67 G N -0.544 108.375 108.800 0.198 0.000 2.682 67 G HA2 0.608 4.568 3.960 -0.001 0.000 0.290 67 G HA3 0.608 4.568 3.960 -0.001 0.000 0.290 67 G C -1.222 173.999 174.900 0.535 0.000 1.425 67 G CA -0.408 44.928 45.100 0.394 0.000 0.807 67 G HN 0.671 nan 8.290 nan 0.000 0.482 68 G N -1.429 107.741 108.800 0.616 0.000 2.437 68 G HA2 0.676 4.636 3.960 -0.001 0.000 0.319 68 G HA3 0.676 4.636 3.960 -0.001 0.000 0.319 68 G C -0.916 174.423 174.900 0.733 0.000 1.158 68 G CA -0.416 45.083 45.100 0.665 0.000 0.899 68 G HN 1.233 nan 8.290 nan 0.000 0.502 69 Y N -0.916 119.677 120.300 0.487 0.000 2.576 69 Y HA 0.738 5.287 4.550 -0.001 0.000 0.346 69 Y C -0.946 174.901 175.900 -0.088 0.000 1.018 69 Y CA -1.827 56.382 58.100 0.182 0.000 1.050 69 Y CB 1.583 40.070 38.460 0.046 0.000 1.280 69 Y HN 0.669 nan 8.280 nan 0.000 0.474 70 H N 2.632 121.480 119.070 -0.369 0.000 2.505 70 H HA 0.394 4.949 4.556 -0.001 0.000 0.338 70 H C -1.962 173.332 175.328 -0.056 0.000 1.057 70 H CA -1.418 54.375 56.048 -0.425 0.000 1.202 70 H CB 0.972 30.221 29.762 -0.854 0.000 1.466 70 H HN 0.726 nan 8.280 nan 0.000 0.499 71 F N 4.984 124.636 119.950 -0.497 0.000 2.404 71 F HA 0.454 4.981 4.527 -0.000 0.000 0.359 71 F C 0.211 175.710 175.800 -0.502 0.000 1.134 71 F CA -0.525 57.275 58.000 -0.333 0.000 1.160 71 F CB -0.137 38.776 39.000 -0.144 0.000 1.186 71 F HN 0.774 nan 8.300 nan 0.000 0.526 72 A N 6.947 129.292 122.820 -0.791 0.000 2.511 72 A HA 0.320 4.640 4.320 -0.001 0.000 0.242 72 A C 0.170 177.430 177.584 -0.541 0.000 1.069 72 A CA -0.307 51.428 52.037 -0.503 0.000 0.763 72 A CB 0.183 18.774 19.000 -0.682 0.000 1.001 72 A HN 0.741 nan 8.150 nan 0.000 0.498 73 R N 3.164 123.493 120.500 -0.286 0.000 2.494 73 R HA 0.230 4.569 4.340 -0.001 0.000 0.284 73 R C -2.621 173.388 176.300 -0.484 0.000 1.525 73 R CA -1.473 54.443 56.100 -0.307 0.000 1.460 73 R CB 1.016 31.361 30.300 0.075 0.000 1.134 73 R HN 0.433 nan 8.270 nan 0.000 0.592 74 P HA -0.117 nan 4.420 nan 0.000 0.226 74 P C 0.648 177.680 177.300 -0.448 0.000 1.153 74 P CA 1.043 63.335 63.100 -1.347 0.000 0.777 74 P CB 0.305 31.020 31.700 -1.642 0.000 0.794 75 D N -1.743 118.554 120.400 -0.172 0.000 2.349 75 D HA -0.045 4.595 4.640 -0.001 0.000 0.215 75 D C 1.267 177.617 176.300 0.082 0.000 1.016 75 D CA 0.610 54.629 54.000 0.032 0.000 0.870 75 D CB -0.210 40.661 40.800 0.119 0.000 0.917 75 D HN 0.059 nan 8.370 nan 0.000 0.524 76 K N 0.184 120.640 120.400 0.094 0.000 2.334 76 K HA 0.132 4.452 4.320 -0.001 0.000 0.195 76 K C 0.862 177.558 176.600 0.159 0.000 1.045 76 K CA 0.353 56.710 56.287 0.116 0.000 1.004 76 K CB 0.775 33.338 32.500 0.104 0.000 0.837 76 K HN 0.376 nan 8.250 nan 0.000 0.510 77 S N -0.938 114.914 115.700 0.252 0.000 2.669 77 S HA 0.161 4.631 4.470 -0.001 0.000 0.266 77 S C -0.393 174.459 174.600 0.420 0.000 1.149 77 S CA -0.739 57.620 58.200 0.265 0.000 0.842 77 S CB 0.885 64.219 63.200 0.223 0.000 1.160 77 S HN 0.116 nan 8.310 nan 0.000 0.487 78 T N -1.031 113.677 114.554 0.258 0.000 2.868 78 T HA 0.535 4.885 4.350 -0.001 0.000 0.292 78 T C 1.700 176.283 174.700 -0.195 0.000 1.028 78 T CA 0.071 62.243 62.100 0.120 0.000 1.059 78 T CB 0.226 69.111 68.868 0.028 0.000 0.991 78 T HN 1.443 nan 8.240 nan 0.000 0.531 79 G N 0.938 109.144 108.800 -0.989 0.000 2.469 79 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 79 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 79 G C 1.845 176.476 174.900 -0.448 0.000 1.150 79 G CA 1.185 45.513 45.100 -1.286 0.000 0.763 79 G HN 1.021 nan 8.290 nan 0.000 0.561 80 S N -0.121 115.425 115.700 -0.255 0.000 2.383 80 S HA -0.107 4.363 4.470 -0.001 0.000 0.227 80 S C 2.231 176.772 174.600 -0.098 0.000 1.026 80 S CA 1.973 60.079 58.200 -0.157 0.000 0.981 80 S CB -0.788 62.369 63.200 -0.072 0.000 0.818 80 S HN 0.269 nan 8.310 nan 0.000 0.472 81 T N 2.463 116.997 114.554 -0.032 0.000 2.746 81 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 81 T C 1.998 176.760 174.700 0.103 0.000 1.039 81 T CA 1.740 63.866 62.100 0.044 0.000 1.142 81 T CB -0.378 68.535 68.868 0.076 0.000 0.866 81 T HN 0.556 nan 8.240 nan 0.000 0.444 82 Q N 0.162 120.041 119.800 0.131 0.000 2.172 82 Q HA 0.130 4.470 4.340 -0.001 0.000 0.200 82 Q C 2.708 178.728 176.000 0.033 0.000 0.964 82 Q CA 1.005 56.951 55.803 0.238 0.000 0.855 82 Q CB -0.202 28.830 28.738 0.491 0.000 0.918 82 Q HN 0.534 nan 8.270 nan 0.000 0.444 83 A N 1.535 124.174 122.820 -0.302 0.000 1.902 83 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 83 A C 1.895 179.386 177.584 -0.155 0.000 1.181 83 A CA 1.444 53.080 52.037 -0.668 0.000 0.623 83 A CB -0.244 18.141 19.000 -1.026 0.000 0.818 83 A HN 0.153 nan 8.150 nan 0.000 0.443 84 K N -1.564 118.795 120.400 -0.069 0.000 2.057 84 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 84 K C 1.758 178.421 176.600 0.104 0.000 1.049 84 K CA 1.527 57.816 56.287 0.003 0.000 0.931 84 K CB -0.329 32.181 32.500 0.018 0.000 0.714 84 K HN 0.482 nan 8.250 nan 0.000 0.440 85 F N 1.080 121.047 119.950 0.027 0.000 2.102 85 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 85 F C 1.973 177.860 175.800 0.145 0.000 1.105 85 F CA 1.064 59.117 58.000 0.088 0.000 1.239 85 F CB -0.596 38.489 39.000 0.141 0.000 0.991 85 F HN -0.031 nan 8.300 nan 0.000 0.474 86 F N 0.965 120.808 119.950 -0.177 0.000 2.091 86 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 86 F C 2.035 177.746 175.800 -0.147 0.000 1.103 86 F CA 1.832 59.724 58.000 -0.179 0.000 1.228 86 F CB -1.053 37.947 39.000 -0.000 0.000 0.984 86 F HN 0.015 nan 8.300 nan 0.000 0.477 87 L N -0.002 121.118 121.223 -0.171 0.000 2.127 87 L HA -0.230 4.110 4.340 -0.001 0.000 0.211 87 L C 2.370 179.091 176.870 -0.248 0.000 1.089 87 L CA 1.486 56.157 54.840 -0.282 0.000 0.757 87 L CB -0.570 41.366 42.059 -0.205 0.000 0.899 87 L HN 0.075 nan 8.230 nan 0.000 0.434 88 K N -0.479 119.809 120.400 -0.186 0.000 2.418 88 K HA 0.051 4.370 4.320 -0.001 0.000 0.195 88 K C 0.476 176.950 176.600 -0.210 0.000 1.035 88 K CA 0.407 56.604 56.287 -0.150 0.000 1.003 88 K CB 0.185 32.653 32.500 -0.054 0.000 0.793 88 K HN 0.328 nan 8.250 nan 0.000 0.494 89 N N -0.174 118.327 118.700 -0.331 0.000 2.433 89 N HA 0.084 4.824 4.740 -0.001 0.000 0.270 89 N C 0.232 175.383 175.510 -0.599 0.000 1.354 89 N CA 0.361 53.172 53.050 -0.399 0.000 0.889 89 N CB 1.828 40.019 38.487 -0.492 0.000 1.285 89 N HN 0.282 nan 8.380 nan 0.000 0.503 90 G N -0.132 108.344 108.800 -0.541 0.000 2.211 90 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.201 90 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.201 90 G C 0.934 175.555 174.900 -0.466 0.000 0.997 90 G CA -0.102 44.621 45.100 -0.629 0.000 0.652 90 G HN 0.408 nan 8.290 nan 0.000 0.500 91 G N 0.798 109.130 108.800 -0.779 0.000 2.920 91 G HA2 0.472 4.431 3.960 -0.001 0.000 0.208 91 G HA3 0.472 4.431 3.960 -0.001 0.000 0.208 91 G C 1.118 175.759 174.900 -0.431 0.000 1.159 91 G CA 1.107 45.443 45.100 -1.273 0.000 0.784 91 G HN 1.264 nan 8.290 nan 0.000 0.535 92 G N -0.768 107.875 108.800 -0.261 0.000 2.690 92 G HA2 0.275 4.235 3.960 -0.001 0.000 0.239 92 G HA3 0.275 4.235 3.960 -0.001 0.000 0.239 92 G C -0.930 174.059 174.900 0.148 0.000 1.233 92 G CA -0.371 44.677 45.100 -0.087 0.000 0.847 92 G HN 0.306 nan 8.290 nan 0.000 0.588 93 W N 0.937 122.206 121.300 -0.052 0.000 3.138 93 W HA 0.582 5.242 4.660 -0.001 0.000 0.331 93 W C -0.262 176.252 176.519 -0.008 0.000 1.166 93 W CA -0.468 56.897 57.345 0.034 0.000 1.212 93 W CB 1.888 31.409 29.460 0.102 0.000 1.399 93 W HN 0.934 nan 8.180 nan 0.000 0.514 94 S N 2.817 117.752 115.700 -1.274 0.000 2.607 94 S HA 0.298 4.767 4.470 -0.001 0.000 0.273 94 S C -1.413 172.178 174.600 -1.682 0.000 1.148 94 S CA -0.829 56.489 58.200 -1.471 0.000 0.833 94 S CB 1.772 64.613 63.200 -0.598 0.000 1.130 94 S HN 0.469 nan 8.310 nan 0.000 0.470 95 D N 1.171 120.891 120.400 -1.133 0.000 2.619 95 D HA 0.254 4.893 4.640 -0.001 0.000 0.224 95 D C -0.088 176.050 176.300 -0.271 0.000 1.133 95 D CA -0.316 53.392 54.000 -0.487 0.000 1.017 95 D CB -0.152 40.572 40.800 -0.127 0.000 1.077 95 D HN 0.583 nan 8.370 nan 0.000 0.503 96 D N 0.501 120.741 120.400 -0.267 0.000 2.462 96 D HA 0.032 4.672 4.640 -0.001 0.000 0.221 96 D C 0.184 176.425 176.300 -0.098 0.000 1.173 96 D CA -0.471 53.431 54.000 -0.164 0.000 0.831 96 D CB -0.234 40.464 40.800 -0.170 0.000 1.001 96 D HN 0.020 nan 8.370 nan 0.000 0.499 97 N N 0.130 118.789 118.700 -0.069 0.000 2.778 97 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 97 N C 0.552 176.044 175.510 -0.030 0.000 1.069 97 N CA 1.139 54.171 53.050 -0.030 0.000 0.831 97 N CB -0.987 37.485 38.487 -0.026 0.000 1.142 97 N HN 0.465 nan 8.380 nan 0.000 0.573 98 R N -1.702 118.768 120.500 -0.049 0.000 2.435 98 R HA 0.231 4.570 4.340 -0.001 0.000 0.221 98 R C -0.258 176.026 176.300 -0.026 0.000 0.885 98 R CA 0.558 56.626 56.100 -0.053 0.000 1.018 98 R CB 0.670 30.919 30.300 -0.085 0.000 1.259 98 R HN 0.018 nan 8.270 nan 0.000 0.597 99 T N 1.760 116.323 114.554 0.015 0.000 2.770 99 T HA 0.436 4.786 4.350 -0.001 0.000 0.283 99 T C -0.208 174.689 174.700 0.329 0.000 0.988 99 T CA -0.585 61.585 62.100 0.118 0.000 0.957 99 T CB 1.633 70.509 68.868 0.014 0.000 0.930 99 T HN -0.032 nan 8.240 nan 0.000 0.443 100 L N 5.059 126.461 121.223 0.299 0.000 2.436 100 L HA 0.368 4.708 4.340 -0.001 0.000 0.265 100 L C -1.766 175.360 176.870 0.427 0.000 1.168 100 L CA -2.199 52.821 54.840 0.300 0.000 0.815 100 L CB 0.276 42.448 42.059 0.188 0.000 1.109 100 L HN 0.331 nan 8.230 nan 0.000 0.462 101 P HA 0.043 nan 4.420 nan 0.000 0.271 101 P C -0.099 177.357 177.300 0.260 0.000 1.218 101 P CA -0.258 62.947 63.100 0.174 0.000 0.780 101 P CB 0.451 32.128 31.700 -0.039 0.000 0.901 102 G N 2.010 110.994 108.800 0.308 0.000 2.554 102 G HA2 0.318 4.278 3.960 -0.001 0.000 0.238 102 G HA3 0.318 4.278 3.960 -0.001 0.000 0.238 102 G C -0.481 174.539 174.900 0.199 0.000 1.259 102 G CA -0.443 44.870 45.100 0.355 0.000 0.843 102 G HN 0.579 nan 8.290 nan 0.000 0.582 103 M N 1.629 121.433 119.600 0.340 0.000 2.311 103 M HA 0.527 5.006 4.480 -0.001 0.000 0.325 103 M C -1.291 175.013 176.300 0.007 0.000 1.061 103 M CA -1.044 54.344 55.300 0.147 0.000 0.957 103 M CB 1.820 34.508 32.600 0.146 0.000 1.646 103 M HN 0.397 nan 8.290 nan 0.000 0.434 104 L N 5.316 126.484 121.223 -0.093 0.000 2.257 104 L HA 0.417 4.757 4.340 -0.001 0.000 0.290 104 L C -0.936 175.794 176.870 -0.233 0.000 1.044 104 L CA 0.167 54.826 54.840 -0.301 0.000 0.810 104 L CB 0.835 42.614 42.059 -0.468 0.000 1.193 104 L HN 0.621 nan 8.230 nan 0.000 0.425 105 D N 5.577 125.814 120.400 -0.272 0.000 2.396 105 D HA 0.210 4.850 4.640 -0.001 0.000 0.225 105 D C -0.972 175.002 176.300 -0.543 0.000 1.121 105 D CA -0.137 53.707 54.000 -0.260 0.000 0.853 105 D CB 0.737 41.367 40.800 -0.283 0.000 1.043 105 D HN 0.467 nan 8.370 nan 0.000 0.500 106 I N 3.786 124.039 120.570 -0.528 0.000 2.521 106 I HA 0.346 4.515 4.170 -0.001 0.000 0.277 106 I C -1.000 174.335 176.117 -1.303 0.000 1.054 106 I CA -0.194 60.619 61.300 -0.810 0.000 1.117 106 I CB 0.661 38.350 38.000 -0.518 0.000 1.217 106 I HN 0.455 nan 8.210 nan 0.000 0.469 107 E N 4.162 123.508 120.200 -1.424 0.000 1.793 107 E HA 0.372 4.721 4.350 -0.001 0.000 0.166 107 E C -1.237 174.746 176.600 -1.028 0.000 1.568 107 E CA -0.795 54.451 56.400 -1.924 0.000 0.994 107 E CB 0.057 29.111 29.700 -1.076 0.000 1.898 107 E HN 0.113 nan 8.360 nan 0.000 0.595 108 Y N 1.519 121.639 120.300 -0.300 0.000 2.805 108 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 108 Y C 0.721 176.680 175.900 0.097 0.000 1.241 108 Y CA 0.159 58.308 58.100 0.081 0.000 1.546 108 Y CB -0.146 38.378 38.460 0.106 0.000 1.248 108 Y HN 0.376 nan 8.280 nan 0.000 0.559 109 N N 5.500 124.209 118.700 0.016 0.000 2.431 109 N HA 0.093 4.833 4.740 -0.001 0.000 0.265 109 N C -2.060 173.395 175.510 -0.090 0.000 1.184 109 N CA -1.899 51.003 53.050 -0.247 0.000 0.943 109 N CB 0.927 38.890 38.487 -0.873 0.000 1.080 109 N HN 0.266 nan 8.380 nan 0.000 0.477 110 P HA 0.029 nan 4.420 nan 0.000 0.241 110 P C -0.211 176.744 177.300 -0.574 0.000 1.191 110 P CA 0.876 63.697 63.100 -0.465 0.000 0.771 110 P CB 0.025 31.247 31.700 -0.796 0.000 0.929 111 Y N -1.114 119.183 120.300 -0.005 0.000 2.493 111 Y HA 0.454 5.003 4.550 -0.001 0.000 0.275 111 Y C 1.702 177.591 175.900 -0.018 0.000 1.183 111 Y CA 0.101 58.200 58.100 -0.002 0.000 1.258 111 Y CB -0.473 38.005 38.460 0.030 0.000 1.108 111 Y HN -0.017 nan 8.280 nan 0.000 0.521 112 G N 0.177 108.985 108.800 0.012 0.000 2.132 112 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.228 112 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.228 112 G C -0.062 174.835 174.900 -0.005 0.000 1.000 112 G CA -0.052 45.047 45.100 -0.002 0.000 0.693 112 G HN 0.662 nan 8.290 nan 0.000 0.515 113 A N 0.248 123.050 122.820 -0.030 0.000 2.332 113 A HA 0.788 5.107 4.320 -0.001 0.000 0.300 113 A C 0.356 177.889 177.584 -0.085 0.000 1.153 113 A CA 0.326 52.343 52.037 -0.033 0.000 0.764 113 A CB 0.976 19.978 19.000 0.004 0.000 1.174 113 A HN 0.772 nan 8.150 nan 0.000 0.467 114 T N 1.453 115.979 114.554 -0.047 0.000 2.871 114 T HA 0.175 4.525 4.350 -0.001 0.000 0.296 114 T C 0.915 175.585 174.700 -0.049 0.000 0.998 114 T CA 1.077 63.151 62.100 -0.042 0.000 1.162 114 T CB -0.489 68.363 68.868 -0.027 0.000 0.947 114 T HN 1.333 nan 8.240 nan 0.000 0.536 115 c N 3.387 121.960 118.600 -0.044 0.000 4.259 115 c HA -0.213 4.356 4.570 -0.001 0.000 0.294 115 c C 0.900 175.126 174.090 0.228 0.000 1.459 115 c CA 0.322 56.686 56.329 0.057 0.000 2.016 115 c CB -3.170 39.290 42.510 -0.084 0.000 1.274 115 c HN 1.173 nan 8.230 nan 0.000 0.792 116 Y N -2.729 117.619 120.300 0.080 0.000 4.324 116 Y HA -0.230 4.320 4.550 -0.001 0.000 0.224 116 Y C 1.494 177.405 175.900 0.019 0.000 1.113 116 Y CA 1.682 59.811 58.100 0.048 0.000 1.887 116 Y CB -1.788 36.669 38.460 -0.006 0.000 1.602 116 Y HN 1.510 nan 8.280 nan 0.000 0.654 117 G N -0.802 108.060 108.800 0.103 0.000 2.184 117 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 117 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 117 G C 0.135 175.070 174.900 0.058 0.000 0.975 117 G CA 0.280 45.419 45.100 0.064 0.000 0.642 117 G HN 0.468 nan 8.290 nan 0.000 0.536 118 L N 1.517 122.785 121.223 0.074 0.000 2.357 118 L HA 0.551 4.891 4.340 -0.001 0.000 0.273 118 L C 1.483 178.368 176.870 0.025 0.000 1.080 118 L CA -0.125 54.747 54.840 0.053 0.000 0.803 118 L CB 1.429 43.522 42.059 0.056 0.000 1.174 118 L HN 0.422 nan 8.230 nan 0.000 0.443 119 S N -0.231 115.479 115.700 0.016 0.000 2.608 119 S HA 0.084 4.554 4.470 -0.001 0.000 0.261 119 S C 1.063 175.688 174.600 0.043 0.000 1.314 119 S CA -0.309 57.877 58.200 -0.023 0.000 0.992 119 S CB 0.473 63.655 63.200 -0.031 0.000 0.935 119 S HN 0.652 nan 8.310 nan 0.000 0.564 120 H N 0.729 119.752 119.070 -0.078 0.000 2.352 120 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 120 H C 2.595 177.894 175.328 -0.049 0.000 1.097 120 H CA 1.516 57.498 56.048 -0.111 0.000 1.311 120 H CB -0.122 29.570 29.762 -0.117 0.000 1.377 120 H HN 0.826 nan 8.280 nan 0.000 0.504 121 S N 0.831 116.604 115.700 0.122 0.000 2.383 121 S HA -0.192 4.278 4.470 -0.001 0.000 0.227 121 S C 1.980 176.657 174.600 0.127 0.000 1.026 121 S CA 1.027 59.292 58.200 0.109 0.000 0.981 121 S CB -0.227 63.021 63.200 0.080 0.000 0.818 121 S HN 0.455 nan 8.310 nan 0.000 0.472 122 Q N 0.111 119.979 119.800 0.113 0.000 2.084 122 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 122 Q C 2.225 178.341 176.000 0.193 0.000 0.978 122 Q CA 1.736 57.626 55.803 0.145 0.000 0.844 122 Q CB -0.349 28.458 28.738 0.115 0.000 0.898 122 Q HN 0.590 nan 8.270 nan 0.000 0.426 123 M N -0.057 119.623 119.600 0.133 0.000 2.132 123 M HA -0.111 4.368 4.480 -0.001 0.000 0.263 123 M C 1.879 178.294 176.300 0.191 0.000 1.065 123 M CA 1.310 56.684 55.300 0.123 0.000 1.122 123 M CB -0.128 32.466 32.600 -0.010 0.000 1.365 123 M HN -0.002 nan 8.290 nan 0.000 0.411 124 V N 0.612 120.616 119.914 0.151 0.000 2.287 124 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 124 V C 2.595 178.945 176.094 0.427 0.000 1.053 124 V CA 1.926 64.379 62.300 0.255 0.000 1.027 124 V CB -1.711 30.259 31.823 0.244 0.000 0.646 124 V HN 0.643 nan 8.190 nan 0.000 0.447 125 A N -1.175 121.861 122.820 0.360 0.000 1.908 125 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 125 A C 1.968 179.774 177.584 0.370 0.000 1.181 125 A CA 2.076 54.323 52.037 0.351 0.000 0.627 125 A CB -0.997 18.146 19.000 0.239 0.000 0.818 125 A HN 0.724 nan 8.150 nan 0.000 0.445 126 W N 0.572 121.987 121.300 0.192 0.000 2.333 126 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 126 W C 1.870 178.530 176.519 0.234 0.000 1.215 126 W CA 2.278 59.731 57.345 0.181 0.000 1.278 126 W CB -0.203 29.325 29.460 0.112 0.000 1.154 126 W HN 0.326 nan 8.180 nan 0.000 0.486 127 I N -0.870 120.058 120.570 0.596 0.000 2.252 127 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 127 I C 2.185 178.564 176.117 0.437 0.000 1.102 127 I CA 1.723 63.298 61.300 0.458 0.000 1.385 127 I CB -0.948 37.187 38.000 0.224 0.000 1.064 127 I HN 0.020 nan 8.210 nan 0.000 0.414 128 H N 0.688 120.088 119.070 0.550 0.000 2.319 128 H HA -0.196 4.360 4.556 0.000 0.000 0.299 128 H C 1.906 177.395 175.328 0.269 0.000 1.092 128 H CA 1.837 58.144 56.048 0.431 0.000 1.302 128 H CB -0.004 29.910 29.762 0.253 0.000 1.373 128 H HN 0.264 nan 8.280 nan 0.000 0.497 129 D N -0.003 120.560 120.400 0.272 0.000 2.123 129 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 129 D C 1.923 178.245 176.300 0.037 0.000 0.992 129 D CA 0.883 54.940 54.000 0.096 0.000 0.833 129 D CB -0.552 40.225 40.800 -0.038 0.000 0.954 129 D HN 0.244 nan 8.370 nan 0.000 0.455 130 F N 1.246 121.077 119.950 -0.199 0.000 2.069 130 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 130 F C 2.320 178.184 175.800 0.106 0.000 1.113 130 F CA 1.178 59.078 58.000 -0.167 0.000 1.214 130 F CB -0.397 38.402 39.000 -0.335 0.000 0.978 130 F HN -0.204 nan 8.300 nan 0.000 0.474 131 V N 0.847 121.070 119.914 0.515 0.000 2.343 131 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 131 V C 2.168 178.532 176.094 0.450 0.000 1.051 131 V CA 2.153 64.795 62.300 0.570 0.000 1.036 131 V CB -0.811 31.396 31.823 0.639 0.000 0.654 131 V HN 0.373 nan 8.190 nan 0.000 0.451 132 N N 0.080 118.995 118.700 0.359 0.000 2.084 132 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 132 N C 1.897 177.390 175.510 -0.028 0.000 1.030 132 N CA 1.555 54.698 53.050 0.155 0.000 0.849 132 N CB -0.384 38.220 38.487 0.195 0.000 1.012 132 N HN 0.563 nan 8.380 nan 0.000 0.423 133 E N 0.458 120.698 120.200 0.065 0.000 2.058 133 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 133 E C 1.930 178.502 176.600 -0.046 0.000 0.997 133 E CA 1.084 57.502 56.400 0.029 0.000 0.801 133 E CB -0.580 29.078 29.700 -0.070 0.000 0.746 133 E HN 0.449 nan 8.360 nan 0.000 0.450 134 Y N -0.075 120.126 120.300 -0.166 0.000 2.128 134 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 134 Y C 2.508 178.323 175.900 -0.142 0.000 1.154 134 Y CA 2.574 60.598 58.100 -0.125 0.000 1.149 134 Y CB -0.580 37.875 38.460 -0.009 0.000 0.976 134 Y HN 0.357 nan 8.280 nan 0.000 0.505 135 H N -1.165 117.781 119.070 -0.208 0.000 2.353 135 H HA -0.165 4.390 4.556 -0.001 0.000 0.300 135 H C 2.199 177.235 175.328 -0.487 0.000 1.090 135 H CA 2.347 58.046 56.048 -0.580 0.000 1.327 135 H CB -0.376 28.588 29.762 -1.330 0.000 1.383 135 H HN 0.359 nan 8.280 nan 0.000 0.508 136 H N -0.545 118.351 119.070 -0.290 0.000 2.390 136 H HA -0.073 4.482 4.556 -0.001 0.000 0.298 136 H C 2.200 177.351 175.328 -0.295 0.000 1.106 136 H CA 1.400 57.288 56.048 -0.266 0.000 1.297 136 H CB -0.568 29.114 29.762 -0.133 0.000 1.375 136 H HN 0.587 nan 8.280 nan 0.000 0.509 137 A N 0.117 122.816 122.820 -0.201 0.000 2.021 137 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 137 A C 2.349 179.767 177.584 -0.276 0.000 1.163 137 A CA 1.742 53.638 52.037 -0.234 0.000 0.676 137 A CB -0.156 18.670 19.000 -0.290 0.000 0.818 137 A HN 0.550 nan 8.150 nan 0.000 0.453 138 T N -7.126 107.204 114.554 -0.375 0.000 2.958 138 T HA 0.278 4.628 4.350 -0.001 0.000 0.256 138 T C 0.775 175.356 174.700 -0.199 0.000 0.983 138 T CA 1.170 63.120 62.100 -0.250 0.000 0.924 138 T CB 0.347 68.998 68.868 -0.362 0.000 1.136 138 T HN 0.929 nan 8.240 nan 0.000 0.506 139 S N 0.418 115.842 115.700 -0.460 0.000 2.857 139 S HA -0.143 4.327 4.470 -0.001 0.000 0.268 139 S C -0.037 174.232 174.600 -0.550 0.000 1.297 139 S CA 0.502 58.361 58.200 -0.569 0.000 1.280 139 S CB -0.839 62.233 63.200 -0.214 0.000 1.562 139 S HN 0.681 nan 8.310 nan 0.000 0.661 140 R N -0.186 120.034 120.500 -0.466 0.000 2.589 140 R HA 0.459 4.798 4.340 -0.001 0.000 0.293 140 R C -0.726 175.591 176.300 0.027 0.000 0.963 140 R CA -0.480 55.452 56.100 -0.280 0.000 0.905 140 R CB 0.578 30.547 30.300 -0.553 0.000 1.144 140 R HN 0.343 nan 8.270 nan 0.000 0.459 141 W N 4.168 125.623 121.300 0.258 0.000 2.266 141 W HA 0.249 4.907 4.660 -0.002 0.000 0.317 141 W C -1.510 175.105 176.519 0.161 0.000 1.310 141 W CA -1.306 56.170 57.345 0.218 0.000 1.207 141 W CB 0.350 29.859 29.460 0.081 0.000 1.199 141 W HN 0.324 nan 8.180 nan 0.000 0.544 142 P HA 0.091 nan 4.420 nan 0.000 0.274 142 P C -0.351 177.045 177.300 0.160 0.000 1.237 142 P CA -0.070 63.049 63.100 0.032 0.000 0.793 142 P CB 0.773 32.384 31.700 -0.149 0.000 0.977 143 M N 1.215 120.874 119.600 0.098 0.000 2.241 143 M HA 0.309 4.788 4.480 -0.001 0.000 0.335 143 M C 0.397 176.732 176.300 0.058 0.000 1.122 143 M CA 0.126 55.485 55.300 0.098 0.000 1.164 143 M CB 0.063 32.717 32.600 0.090 0.000 1.459 143 M HN 0.187 nan 8.290 nan 0.000 0.461 144 I N 2.007 122.577 120.570 0.000 0.000 2.389 144 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 144 I C -1.128 174.875 176.117 -0.190 0.000 0.999 144 I CA -0.672 60.571 61.300 -0.096 0.000 1.129 144 I CB 1.198 39.127 38.000 -0.118 0.000 1.288 144 I HN 0.551 nan 8.210 nan 0.000 0.444 145 Y N 6.949 127.081 120.300 -0.281 0.000 2.328 145 Y HA 0.630 5.180 4.550 -0.001 0.000 0.337 145 Y C -0.080 175.616 175.900 -0.339 0.000 1.008 145 Y CA 0.187 58.109 58.100 -0.298 0.000 1.129 145 Y CB 1.395 39.682 38.460 -0.288 0.000 1.185 145 Y HN 0.612 nan 8.280 nan 0.000 0.476 146 T N 2.992 117.030 114.554 -0.860 0.000 2.661 146 T HA 0.431 4.780 4.350 -0.001 0.000 0.305 146 T C -1.085 173.244 174.700 -0.618 0.000 1.441 146 T CA -0.206 61.471 62.100 -0.705 0.000 0.999 146 T CB 0.912 69.601 68.868 -0.299 0.000 1.650 146 T HN 0.755 nan 8.240 nan 0.000 0.489 147 T N -0.228 114.125 114.554 -0.335 0.000 2.945 147 T HA 0.735 5.084 4.350 -0.001 0.000 0.286 147 T C 1.556 176.251 174.700 -0.010 0.000 1.025 147 T CA 0.024 62.022 62.100 -0.170 0.000 1.039 147 T CB 1.309 70.156 68.868 -0.035 0.000 1.068 147 T HN 0.803 nan 8.240 nan 0.000 0.497 148 A N 1.131 123.940 122.820 -0.019 0.000 1.908 148 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 148 A C 1.937 179.598 177.584 0.128 0.000 1.181 148 A CA 2.269 54.339 52.037 0.056 0.000 0.627 148 A CB -1.332 17.675 19.000 0.013 0.000 0.818 148 A HN 1.055 nan 8.150 nan 0.000 0.445 149 D N -2.132 118.336 120.400 0.113 0.000 2.117 149 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 149 D C 1.686 178.062 176.300 0.126 0.000 0.982 149 D CA 1.475 55.551 54.000 0.127 0.000 0.828 149 D CB -0.307 40.594 40.800 0.168 0.000 0.967 149 D HN 0.616 nan 8.370 nan 0.000 0.464 150 W N 0.244 121.501 121.300 -0.071 0.000 2.358 150 W HA -0.095 4.564 4.660 -0.001 0.000 0.303 150 W C 2.119 178.576 176.519 -0.104 0.000 1.208 150 W CA 1.220 58.428 57.345 -0.228 0.000 1.274 150 W CB -0.462 28.610 29.460 -0.647 0.000 1.138 150 W HN 0.148 nan 8.180 nan 0.000 0.515 151 W N 1.384 122.753 121.300 0.115 0.000 2.338 151 W HA -0.303 4.356 4.660 -0.001 0.000 0.304 151 W C 2.030 178.449 176.519 -0.168 0.000 1.212 151 W CA 2.089 59.457 57.345 0.038 0.000 1.264 151 W CB -0.972 28.548 29.460 0.101 0.000 1.142 151 W HN -0.011 nan 8.180 nan 0.000 0.512 152 N N 0.491 119.200 118.700 0.014 0.000 2.084 152 N HA -0.233 4.507 4.740 -0.001 0.000 0.190 152 N C 2.024 177.354 175.510 -0.300 0.000 1.030 152 N CA 2.272 55.260 53.050 -0.103 0.000 0.849 152 N CB -0.673 37.812 38.487 -0.003 0.000 1.012 152 N HN 0.062 nan 8.380 nan 0.000 0.423 153 R N -0.786 119.522 120.500 -0.319 0.000 2.066 153 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 153 R C 1.419 177.413 176.300 -0.510 0.000 1.131 153 R CA 1.703 57.604 56.100 -0.331 0.000 0.955 153 R CB -0.418 29.718 30.300 -0.274 0.000 0.851 153 R HN 0.346 nan 8.270 nan 0.000 0.432 154 c N -0.733 117.324 118.600 -0.906 0.000 2.780 154 c HA 0.183 4.752 4.570 -0.001 0.000 0.267 154 c C 1.968 175.521 174.090 -0.894 0.000 1.266 154 c CA 0.516 56.251 56.329 -0.990 0.000 1.709 154 c CB 0.263 41.676 42.510 -1.829 0.000 1.975 154 c HN 0.705 nan 8.230 nan 0.000 0.582 155 T N -3.528 110.391 114.554 -1.058 0.000 3.043 155 T HA 0.367 4.717 4.350 -0.001 0.000 0.272 155 T C 1.318 175.500 174.700 -0.863 0.000 0.990 155 T CA 0.979 62.530 62.100 -0.916 0.000 0.897 155 T CB 0.119 68.257 68.868 -1.217 0.000 1.111 155 T HN 0.746 nan 8.240 nan 0.000 0.529 156 G N 2.357 110.446 108.800 -1.185 0.000 2.198 156 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 156 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 156 G C 0.305 175.040 174.900 -0.276 0.000 1.025 156 G CA 0.324 45.030 45.100 -0.657 0.000 0.769 156 G HN 1.053 nan 8.290 nan 0.000 0.507 157 N N -2.109 116.426 118.700 -0.275 0.000 2.740 157 N HA -0.051 4.688 4.740 -0.001 0.000 0.248 157 N C 0.751 176.372 175.510 0.184 0.000 1.062 157 N CA 1.962 55.049 53.050 0.061 0.000 0.704 157 N CB -1.231 37.327 38.487 0.118 0.000 0.968 157 N HN 1.977 nan 8.380 nan 0.000 0.547 158 A N 0.417 123.268 122.820 0.052 0.000 2.531 158 A HA 0.246 4.565 4.320 -0.001 0.000 0.236 158 A C 0.824 178.673 177.584 0.442 0.000 1.062 158 A CA 0.433 52.596 52.037 0.210 0.000 0.760 158 A CB 0.372 19.457 19.000 0.141 0.000 0.995 158 A HN 0.446 nan 8.150 nan 0.000 0.501 159 K N 0.351 120.889 120.400 0.230 0.000 2.419 159 K HA 0.665 4.985 4.320 -0.001 0.000 0.246 159 K C 1.037 177.674 176.600 0.062 0.000 1.037 159 K CA -0.075 56.277 56.287 0.108 0.000 0.982 159 K CB 0.694 33.203 32.500 0.015 0.000 1.283 159 K HN 1.369 nan 8.250 nan 0.000 0.500 160 G N -0.144 108.569 108.800 -0.146 0.000 2.201 160 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.212 160 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.212 160 G C 0.418 174.970 174.900 -0.580 0.000 0.994 160 G CA -0.183 44.729 45.100 -0.313 0.000 0.644 160 G HN 0.473 nan 8.290 nan 0.000 0.508 161 F N 0.843 120.538 119.950 -0.425 0.000 2.727 161 F HA 0.365 4.892 4.527 0.001 0.000 0.302 161 F C 2.436 177.722 175.800 -0.857 0.000 1.107 161 F CA 0.748 58.418 58.000 -0.550 0.000 1.277 161 F CB 0.328 39.065 39.000 -0.439 0.000 1.079 161 F HN 0.189 nan 8.300 nan 0.000 0.594 162 G N 0.492 108.682 108.800 -1.015 0.000 2.534 162 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 162 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 162 G C 0.873 175.456 174.900 -0.527 0.000 1.128 162 G CA 1.116 45.437 45.100 -1.298 0.000 0.784 162 G HN 0.404 nan 8.290 nan 0.000 0.542 163 D N 0.182 120.339 120.400 -0.405 0.000 2.213 163 D HA 0.042 4.681 4.640 -0.001 0.000 0.205 163 D C 2.276 178.404 176.300 -0.287 0.000 0.961 163 D CA 0.685 54.518 54.000 -0.277 0.000 0.853 163 D CB -0.014 40.635 40.800 -0.251 0.000 0.967 163 D HN 0.199 nan 8.370 nan 0.000 0.496 164 K N -0.462 119.674 120.400 -0.441 0.000 2.141 164 K HA 0.237 4.557 4.320 -0.001 0.000 0.202 164 K C 0.905 177.374 176.600 -0.219 0.000 1.045 164 K CA 0.410 56.288 56.287 -0.682 0.000 0.971 164 K CB -0.434 31.067 32.500 -1.665 0.000 0.795 164 K HN 0.291 nan 8.250 nan 0.000 0.459 165 C N 2.922 122.223 119.300 0.002 0.000 2.285 165 C HA 0.463 4.923 4.460 -0.001 0.000 0.335 165 C C -2.482 172.732 174.990 0.374 0.000 1.267 165 C CA -2.077 57.104 59.018 0.271 0.000 1.762 165 C CB 0.127 28.087 27.740 0.367 0.000 2.365 165 C HN 0.356 nan 8.230 nan 0.000 0.527 166 P HA 0.069 nan 4.420 nan 0.000 0.264 166 P C -0.416 176.900 177.300 0.026 0.000 1.193 166 P CA -0.079 63.120 63.100 0.165 0.000 0.763 166 P CB 0.359 32.138 31.700 0.131 0.000 0.810 167 L N 5.748 126.846 121.223 -0.209 0.000 2.305 167 L HA 0.289 4.628 4.340 -0.001 0.000 0.281 167 L C -0.798 175.917 176.870 -0.259 0.000 1.085 167 L CA -0.117 54.349 54.840 -0.622 0.000 0.813 167 L CB 0.930 42.200 42.059 -1.316 0.000 1.157 167 L HN 0.064 nan 8.230 nan 0.000 0.436 168 V N 6.786 126.561 119.914 -0.232 0.000 2.313 168 V HA 0.355 4.475 4.120 -0.001 0.000 0.278 168 V C -0.394 175.593 176.094 -0.179 0.000 1.017 168 V CA -0.545 61.734 62.300 -0.035 0.000 0.823 168 V CB 1.099 33.003 31.823 0.134 0.000 1.010 168 V HN 0.587 nan 8.190 nan 0.000 0.443 169 L N 5.157 126.304 121.223 -0.127 0.000 2.280 169 L HA 0.814 5.154 4.340 -0.001 0.000 0.287 169 L C 0.466 177.273 176.870 -0.105 0.000 1.023 169 L CA -0.305 54.398 54.840 -0.230 0.000 0.819 169 L CB 1.265 43.196 42.059 -0.213 0.000 1.212 169 L HN 0.686 nan 8.230 nan 0.000 0.420 170 A N 4.801 127.473 122.820 -0.247 0.000 2.309 170 A HA 0.810 5.129 4.320 -0.001 0.000 0.290 170 A C -0.226 177.281 177.584 -0.128 0.000 1.206 170 A CA 0.212 52.186 52.037 -0.105 0.000 0.850 170 A CB 0.160 19.035 19.000 -0.210 0.000 1.118 170 A HN 1.171 nan 8.150 nan 0.000 0.523 171 A N 3.092 125.944 122.820 0.054 0.000 2.604 171 A HA 0.546 4.865 4.320 -0.001 0.000 0.285 171 A C -1.439 176.341 177.584 0.327 0.000 1.095 171 A CA -0.559 51.501 52.037 0.038 0.000 0.842 171 A CB 0.344 19.353 19.000 0.015 0.000 1.385 171 A HN 0.640 nan 8.150 nan 0.000 0.404 172 Y N 1.171 121.553 120.300 0.136 0.000 2.436 172 Y HA 0.687 5.237 4.550 -0.001 0.000 0.343 172 Y C 1.033 177.014 175.900 0.135 0.000 1.008 172 Y CA -0.417 57.744 58.100 0.103 0.000 1.241 172 Y CB 1.000 39.479 38.460 0.031 0.000 1.153 172 Y HN 0.749 nan 8.280 nan 0.000 0.521 173 S N 0.488 116.409 115.700 0.368 0.000 2.627 173 S HA 0.344 4.814 4.470 -0.001 0.000 0.268 173 S C 0.268 175.068 174.600 0.333 0.000 1.130 173 S CA -0.489 57.889 58.200 0.297 0.000 0.819 173 S CB 0.774 64.129 63.200 0.258 0.000 1.100 173 S HN 0.397 nan 8.310 nan 0.000 0.465 174 S N 0.992 116.830 115.700 0.230 0.000 2.496 174 S HA 0.190 4.659 4.470 -0.001 0.000 0.224 174 S C 0.601 175.388 174.600 0.312 0.000 0.996 174 S CA 0.630 58.965 58.200 0.224 0.000 0.927 174 S CB -0.131 63.144 63.200 0.124 0.000 0.774 174 S HN 0.913 nan 8.310 nan 0.000 0.524 175 S N 1.058 116.897 115.700 0.230 0.000 2.566 175 S HA 0.688 5.158 4.470 -0.001 0.000 0.298 175 S C -3.284 171.087 174.600 -0.383 0.000 1.083 175 S CA -1.882 56.341 58.200 0.039 0.000 0.978 175 S CB 1.630 64.824 63.200 -0.010 0.000 1.073 175 S HN -0.144 nan 8.310 nan 0.000 0.491 176 P HA 0.345 nan 4.420 nan 0.000 0.273 176 P C -2.652 174.073 177.300 -0.958 0.000 1.250 176 P CA -1.203 60.867 63.100 -1.716 0.000 0.793 176 P CB -0.815 30.361 31.700 -0.874 0.000 1.011 177 P HA -0.061 nan 4.420 nan 0.000 0.263 177 P C 0.583 177.741 177.300 -0.237 0.000 1.175 177 P CA 0.616 63.412 63.100 -0.507 0.000 0.761 177 P CB 0.223 31.625 31.700 -0.496 0.000 0.794 178 K N 0.511 120.821 120.400 -0.151 0.000 2.211 178 K HA 0.050 4.369 4.320 -0.001 0.000 0.201 178 K C 0.954 177.526 176.600 -0.047 0.000 1.052 178 K CA 1.053 57.291 56.287 -0.082 0.000 0.973 178 K CB -0.169 32.294 32.500 -0.060 0.000 0.766 178 K HN 0.493 nan 8.250 nan 0.000 0.466 179 T N 0.909 115.434 114.554 -0.049 0.000 2.812 179 T HA 0.491 4.841 4.350 -0.001 0.000 0.282 179 T C -0.699 173.993 174.700 -0.014 0.000 0.990 179 T CA -0.828 61.261 62.100 -0.018 0.000 0.960 179 T CB 0.832 69.699 68.868 -0.003 0.000 0.948 179 T HN -0.184 nan 8.240 nan 0.000 0.438 180 I N 7.128 127.708 120.570 0.017 0.000 2.339 180 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 180 I C -1.767 174.393 176.117 0.072 0.000 0.994 180 I CA -2.937 58.383 61.300 0.033 0.000 1.191 180 I CB 0.920 38.961 38.000 0.068 0.000 1.343 180 I HN 0.584 nan 8.210 nan 0.000 0.458 181 P HA 0.342 nan 4.420 nan 0.000 0.276 181 P C 0.439 177.910 177.300 0.286 0.000 1.261 181 P CA 0.276 63.463 63.100 0.145 0.000 0.800 181 P CB 1.070 32.779 31.700 0.016 0.000 1.066 182 G N 1.865 110.860 108.800 0.325 0.000 2.582 182 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.288 182 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.288 182 G C 0.064 175.023 174.900 0.099 0.000 1.247 182 G CA 0.726 45.991 45.100 0.274 0.000 0.972 182 G HN 0.748 nan 8.290 nan 0.000 0.557 183 D N -0.647 119.687 120.400 -0.110 0.000 2.525 183 D HA 0.155 4.794 4.640 -0.001 0.000 0.229 183 D C 0.258 176.452 176.300 -0.177 0.000 1.202 183 D CA -0.470 53.449 54.000 -0.135 0.000 0.828 183 D CB -0.257 40.444 40.800 -0.166 0.000 1.008 183 D HN 0.478 nan 8.370 nan 0.000 0.493 184 W N 1.685 122.942 121.300 -0.072 0.000 2.190 184 W HA 0.162 4.822 4.660 0.001 0.000 0.330 184 W C 1.607 178.079 176.519 -0.079 0.000 1.299 184 W CA -0.612 56.678 57.345 -0.092 0.000 1.215 184 W CB 1.358 30.742 29.460 -0.126 0.000 1.147 184 W HN 0.047 nan 8.180 nan 0.000 0.563 185 K N 0.935 121.410 120.400 0.124 0.000 2.062 185 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 185 K C 0.687 177.292 176.600 0.009 0.000 1.051 185 K CA 1.374 57.681 56.287 0.033 0.000 0.941 185 K CB 0.305 32.794 32.500 -0.018 0.000 0.719 185 K HN 0.415 nan 8.250 nan 0.000 0.440 186 T N -1.181 113.372 114.554 -0.001 0.000 2.693 186 T HA 0.268 4.618 4.350 -0.001 0.000 0.304 186 T C -1.783 172.852 174.700 -0.109 0.000 1.471 186 T CA -0.962 61.067 62.100 -0.117 0.000 0.993 186 T CB 0.294 68.957 68.868 -0.342 0.000 1.554 186 T HN 0.334 nan 8.240 nan 0.000 0.496 187 W N 1.454 122.662 121.300 -0.153 0.000 2.184 187 W HA 0.448 5.107 4.660 -0.001 0.000 0.338 187 W C 0.132 176.555 176.519 -0.160 0.000 1.257 187 W CA -0.534 56.693 57.345 -0.195 0.000 1.243 187 W CB -0.681 28.681 29.460 -0.163 0.000 1.122 187 W HN 0.625 nan 8.180 nan 0.000 0.585 188 T N 2.191 116.775 114.554 0.050 0.000 2.983 188 T HA 0.169 4.519 4.350 -0.001 0.000 0.250 188 T C 0.668 175.460 174.700 0.153 0.000 1.037 188 T CA 0.742 62.820 62.100 -0.037 0.000 1.142 188 T CB 0.078 68.962 68.868 0.027 0.000 0.876 188 T HN 0.256 nan 8.240 nan 0.000 0.455 189 I N 0.425 121.209 120.570 0.357 0.000 2.582 189 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 189 I C -1.613 174.744 176.117 0.401 0.000 1.066 189 I CA -1.090 60.477 61.300 0.446 0.000 1.053 189 I CB 2.599 40.799 38.000 0.334 0.000 1.241 189 I HN 0.229 nan 8.210 nan 0.000 0.421 190 W N 7.070 128.354 121.300 -0.027 0.000 2.361 190 W HA 0.400 5.060 4.660 -0.001 0.000 0.314 190 W C -0.658 175.765 176.519 -0.160 0.000 1.041 190 W CA -1.056 56.017 57.345 -0.453 0.000 1.241 190 W CB 1.029 29.698 29.460 -1.318 0.000 1.279 190 W HN 0.455 nan 8.180 nan 0.000 0.436 191 Q N 5.884 125.677 119.800 -0.011 0.000 2.344 191 Q HA 0.041 4.381 4.340 -0.001 0.000 0.253 191 Q C 1.063 176.894 176.000 -0.282 0.000 1.050 191 Q CA 0.177 55.930 55.803 -0.082 0.000 0.912 191 Q CB 0.534 29.414 28.738 0.237 0.000 1.258 191 Q HN 0.700 nan 8.270 nan 0.000 0.443 192 N N 1.483 119.722 118.700 -0.769 0.000 2.325 192 N HA -0.029 4.711 4.740 -0.001 0.000 0.182 192 N C -0.217 175.052 175.510 -0.401 0.000 1.088 192 N CA 0.315 52.765 53.050 -1.001 0.000 0.879 192 N CB 0.589 37.902 38.487 -1.956 0.000 0.983 192 N HN 0.394 nan 8.380 nan 0.000 0.471 193 S N -0.080 115.281 115.700 -0.564 0.000 2.588 193 S HA 0.298 4.768 4.470 -0.001 0.000 0.269 193 S C -1.337 172.672 174.600 -0.984 0.000 1.157 193 S CA -0.544 57.125 58.200 -0.885 0.000 0.824 193 S CB 1.415 64.355 63.200 -0.434 0.000 1.126 193 S HN 0.079 nan 8.310 nan 0.000 0.464 194 D N -0.535 119.280 120.400 -0.975 0.000 2.388 194 D HA 0.247 4.887 4.640 -0.001 0.000 0.221 194 D C -0.121 176.059 176.300 -0.199 0.000 1.133 194 D CA -0.383 53.358 54.000 -0.430 0.000 0.831 194 D CB 0.181 40.852 40.800 -0.215 0.000 0.962 194 D HN 0.255 nan 8.370 nan 0.000 0.502 195 K N 0.450 120.731 120.400 -0.198 0.000 3.207 195 K HA 0.144 4.464 4.320 -0.001 0.000 0.166 195 K C -1.102 175.450 176.600 -0.080 0.000 1.079 195 K CA -0.817 55.403 56.287 -0.113 0.000 0.818 195 K CB -0.361 32.067 32.500 -0.119 0.000 0.967 195 K HN 0.426 nan 8.250 nan 0.000 0.594 196 Y N 2.579 122.770 120.300 -0.182 0.000 2.610 196 Y HA -0.065 4.484 4.550 -0.001 0.000 0.332 196 Y C 1.703 177.459 175.900 -0.240 0.000 1.201 196 Y CA 0.364 58.344 58.100 -0.200 0.000 1.465 196 Y CB 0.837 39.206 38.460 -0.153 0.000 1.283 196 Y HN 0.500 nan 8.280 nan 0.000 0.563 197 K N 2.344 122.264 120.400 -0.799 0.000 2.360 197 K HA -0.200 4.119 4.320 -0.001 0.000 0.201 197 K C 0.053 176.015 176.600 -1.063 0.000 1.046 197 K CA 2.090 57.869 56.287 -0.846 0.000 0.940 197 K CB -0.245 31.752 32.500 -0.838 0.000 0.748 197 K HN 0.827 nan 8.250 nan 0.000 0.465 198 H N -0.103 118.327 119.070 -1.066 0.000 2.581 198 H HA 0.319 4.875 4.556 -0.001 0.000 0.275 198 H C -0.225 174.870 175.328 -0.388 0.000 1.126 198 H CA -0.042 55.578 56.048 -0.713 0.000 1.097 198 H CB 1.439 30.712 29.762 -0.814 0.000 1.626 198 H HN 0.466 nan 8.280 nan 0.000 0.565 199 G N -0.390 108.327 108.800 -0.138 0.000 2.697 199 G HA2 0.332 4.292 3.960 -0.001 0.000 0.684 199 G HA3 0.332 4.292 3.960 -0.001 0.000 0.684 199 G C 0.237 175.276 174.900 0.232 0.000 1.274 199 G CA -0.592 44.534 45.100 0.043 0.000 0.806 199 G HN 0.807 nan 8.290 nan 0.000 0.644 200 G N 1.519 110.407 108.800 0.147 0.000 2.562 200 G HA2 0.119 4.079 3.960 -0.001 0.000 0.250 200 G HA3 0.119 4.079 3.960 -0.001 0.000 0.250 200 G C -0.245 174.724 174.900 0.116 0.000 1.269 200 G CA 0.544 45.730 45.100 0.143 0.000 0.919 200 G HN 1.446 nan 8.290 nan 0.000 0.574 201 D N 0.102 120.540 120.400 0.063 0.000 2.229 201 D HA 0.558 5.197 4.640 -0.001 0.000 0.249 201 D C 0.307 176.564 176.300 -0.072 0.000 1.027 201 D CA 0.290 54.269 54.000 -0.035 0.000 0.923 201 D CB 1.655 42.418 40.800 -0.062 0.000 1.174 201 D HN 0.517 nan 8.370 nan 0.000 0.443 202 S N 0.772 116.370 115.700 -0.170 0.000 2.562 202 S HA 0.279 4.748 4.470 -0.001 0.000 0.275 202 S C -0.771 173.642 174.600 -0.311 0.000 1.281 202 S CA -0.555 57.455 58.200 -0.318 0.000 1.045 202 S CB 0.544 63.600 63.200 -0.239 0.000 0.962 202 S HN 0.254 nan 8.310 nan 0.000 0.503 203 D N 2.472 122.682 120.400 -0.317 0.000 2.601 203 D HA 0.405 5.044 4.640 -0.001 0.000 0.230 203 D C -0.999 175.275 176.300 -0.043 0.000 1.106 203 D CA -0.716 53.195 54.000 -0.149 0.000 0.873 203 D CB 1.675 42.507 40.800 0.053 0.000 1.515 203 D HN 0.397 nan 8.370 nan 0.000 0.468 204 K N 1.353 121.821 120.400 0.113 0.000 2.426 204 K HA 0.323 4.643 4.320 -0.001 0.000 0.254 204 K C -0.825 176.136 176.600 0.602 0.000 0.936 204 K CA -0.733 55.753 56.287 0.331 0.000 0.801 204 K CB 2.179 34.815 32.500 0.227 0.000 1.139 204 K HN 0.376 nan 8.250 nan 0.000 0.424 205 F N 2.637 122.903 119.950 0.526 0.000 2.396 205 F HA 0.212 4.739 4.527 -0.001 0.000 0.343 205 F C 0.698 176.716 175.800 0.363 0.000 1.104 205 F CA -0.543 57.656 58.000 0.332 0.000 1.161 205 F CB 0.744 39.756 39.000 0.020 0.000 1.146 205 F HN 0.388 nan 8.300 nan 0.000 0.522 206 N N 4.174 122.395 118.700 -0.799 0.000 2.739 206 N HA 0.433 5.173 4.740 -0.001 0.000 0.266 206 N C -0.214 174.779 175.510 -0.863 0.000 1.168 206 N CA 0.793 53.362 53.050 -0.802 0.000 1.055 206 N CB -0.241 37.570 38.487 -1.127 0.000 1.393 206 N HN 1.014 nan 8.380 nan 0.000 0.514 207 G N 2.111 110.738 108.800 -0.289 0.000 2.369 207 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.307 207 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.307 207 G C -3.328 171.783 174.900 0.352 0.000 1.327 207 G CA -0.941 44.186 45.100 0.044 0.000 0.963 207 G HN 0.218 nan 8.290 nan 0.000 0.590 208 P HA 0.343 nan 4.420 nan 0.000 0.277 208 P C 1.075 178.494 177.300 0.199 0.000 1.271 208 P CA -0.422 62.811 63.100 0.221 0.000 0.795 208 P CB 0.810 32.591 31.700 0.135 0.000 1.101 209 M N 1.311 120.979 119.600 0.114 0.000 2.106 209 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 209 M C 1.896 178.192 176.300 -0.007 0.000 1.068 209 M CA 2.780 58.099 55.300 0.032 0.000 1.100 209 M CB -1.864 30.763 32.600 0.046 0.000 1.351 209 M HN 0.545 nan 8.290 nan 0.000 0.404 210 T N -2.420 112.156 114.554 0.036 0.000 2.746 210 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 210 T C 1.764 176.482 174.700 0.030 0.000 1.039 210 T CA 1.301 63.418 62.100 0.029 0.000 1.142 210 T CB -0.536 68.358 68.868 0.043 0.000 0.866 210 T HN 0.415 nan 8.240 nan 0.000 0.444 211 Q N 0.742 120.596 119.800 0.090 0.000 2.124 211 Q HA 0.051 4.391 4.340 -0.001 0.000 0.202 211 Q C 2.416 178.408 176.000 -0.014 0.000 0.977 211 Q CA 0.983 56.883 55.803 0.163 0.000 0.850 211 Q CB -0.761 28.198 28.738 0.368 0.000 0.901 211 Q HN 0.508 nan 8.270 nan 0.000 0.429 212 L N 1.177 122.136 121.223 -0.440 0.000 2.046 212 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 212 L C 2.265 178.904 176.870 -0.385 0.000 1.077 212 L CA 1.657 55.902 54.840 -0.992 0.000 0.747 212 L CB -0.307 41.038 42.059 -1.191 0.000 0.896 212 L HN 0.026 nan 8.230 nan 0.000 0.432 213 R N -0.143 120.245 120.500 -0.187 0.000 2.120 213 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 213 R C 2.375 178.668 176.300 -0.012 0.000 1.123 213 R CA 1.658 57.716 56.100 -0.070 0.000 0.975 213 R CB -0.574 29.710 30.300 -0.027 0.000 0.866 213 R HN 0.509 nan 8.270 nan 0.000 0.446 214 K N 1.171 121.569 120.400 -0.003 0.000 2.097 214 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 214 K C 1.942 178.579 176.600 0.062 0.000 1.050 214 K CA 1.332 57.648 56.287 0.048 0.000 0.938 214 K CB -0.860 31.678 32.500 0.064 0.000 0.718 214 K HN 0.107 nan 8.250 nan 0.000 0.442 215 L N 0.532 121.772 121.223 0.028 0.000 2.042 215 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 215 L C 2.708 179.620 176.870 0.069 0.000 1.076 215 L CA 2.387 57.256 54.840 0.049 0.000 0.749 215 L CB -0.744 41.328 42.059 0.023 0.000 0.893 215 L HN 0.391 nan 8.230 nan 0.000 0.432 216 A N -0.975 121.886 122.820 0.069 0.000 1.898 216 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 216 A C 2.462 180.286 177.584 0.399 0.000 1.181 216 A CA 2.068 54.231 52.037 0.211 0.000 0.620 216 A CB -1.032 18.040 19.000 0.121 0.000 0.819 216 A HN 0.664 nan 8.150 nan 0.000 0.442 217 S N -1.758 114.105 115.700 0.272 0.000 2.425 217 S HA 0.414 4.883 4.470 -0.001 0.000 0.225 217 S C 1.257 176.076 174.600 0.365 0.000 1.024 217 S CA 1.076 59.484 58.200 0.346 0.000 0.951 217 S CB -0.761 62.548 63.200 0.182 0.000 0.796 217 S HN 2.129 nan 8.310 nan 0.000 0.498 218 G N 0.000 108.907 108.800 0.178 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 218 G CA 0.000 45.145 45.100 0.075 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925