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 2i7h_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXTTYTSIAN VIKERRSVRT FTDKAVEKDL LIELLNDATW APNHKHREPW DATA SEQUENCE NCKLYIGEGR KKLVDAVLNS FTEEERAKRG KILSDRFLST PAQIVVYXNE DATA SEQUENCE DPRQIQRDED YAATCAFXQN FQLLAWERGL GCVWKSGGLN YNPLFIEGIG DATA SEQUENCE LTRGQRIVGI LHIGYFDKAP EGKARTPITE KXEIIEG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.593 177.584 0.015 0.000 1.274 0 A CA 0.000 52.040 52.037 0.006 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 T N 1.632 116.151 114.554 -0.058 0.000 2.909 3 T HA 0.661 5.011 4.350 0.000 0.000 0.286 3 T C -1.244 173.375 174.700 -0.134 0.000 1.002 3 T CA -0.307 61.798 62.100 0.009 0.000 1.074 3 T CB 0.360 69.233 68.868 0.008 0.000 0.984 3 T HN 0.478 nan 8.240 nan 0.000 0.495 4 Y N 2.607 122.910 120.300 0.005 0.000 2.686 4 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 4 Y C 0.873 176.780 175.900 0.011 0.000 0.996 4 Y CA -0.726 57.377 58.100 0.005 0.000 1.293 4 Y CB 1.327 39.789 38.460 0.003 0.000 1.092 4 Y HN 0.711 nan 8.280 nan 0.000 0.524 5 T N 1.234 115.835 114.554 0.079 0.000 2.922 5 T HA 0.319 4.669 4.350 0.000 0.000 0.285 5 T C 0.103 174.844 174.700 0.068 0.000 1.005 5 T CA -0.421 61.722 62.100 0.071 0.000 1.061 5 T CB 0.869 69.768 68.868 0.053 0.000 1.007 5 T HN 0.482 nan 8.240 nan 0.000 0.502 6 S N 4.268 120.006 115.700 0.063 0.000 2.489 6 S HA 0.252 4.722 4.470 0.000 0.000 0.277 6 S C 1.663 176.289 174.600 0.043 0.000 1.230 6 S CA -0.938 57.292 58.200 0.051 0.000 1.053 6 S CB 0.035 63.261 63.200 0.045 0.000 0.955 6 S HN 0.709 nan 8.310 nan 0.000 0.488 7 I N 4.769 125.360 120.570 0.035 0.000 2.315 7 I HA -0.213 3.957 4.170 0.000 0.000 0.251 7 I C 2.338 178.469 176.117 0.022 0.000 1.125 7 I CA 1.772 63.089 61.300 0.028 0.000 1.392 7 I CB -1.280 36.733 38.000 0.022 0.000 1.065 7 I HN 0.857 nan 8.210 nan 0.000 0.424 8 A N 0.645 123.478 122.820 0.021 0.000 1.908 8 A HA -0.272 4.048 4.320 0.000 0.000 0.218 8 A C 1.983 179.573 177.584 0.010 0.000 1.181 8 A CA 2.205 54.250 52.037 0.013 0.000 0.627 8 A CB -0.777 18.232 19.000 0.016 0.000 0.818 8 A HN 0.456 nan 8.150 nan 0.000 0.445 9 N N -0.213 118.503 118.700 0.027 0.000 2.166 9 N HA -0.100 4.640 4.740 0.000 0.000 0.186 9 N C 1.539 177.072 175.510 0.039 0.000 1.019 9 N CA 1.465 54.538 53.050 0.037 0.000 0.856 9 N CB -0.410 38.112 38.487 0.059 0.000 0.993 9 N HN 0.249 nan 8.380 nan 0.000 0.426 10 V N 1.030 120.973 119.914 0.049 0.000 2.358 10 V HA -0.147 3.973 4.120 0.000 0.000 0.246 10 V C 2.118 178.157 176.094 -0.092 0.000 1.047 10 V CA 1.152 63.484 62.300 0.053 0.000 1.035 10 V CB -0.416 31.468 31.823 0.101 0.000 0.658 10 V HN 0.276 nan 8.190 nan 0.000 0.452 11 I N 0.719 121.251 120.570 -0.064 0.000 2.179 11 I HA -0.237 3.933 4.170 0.000 0.000 0.242 11 I C 2.661 178.697 176.117 -0.135 0.000 1.088 11 I CA 1.928 63.172 61.300 -0.093 0.000 1.357 11 I CB -0.489 37.486 38.000 -0.041 0.000 1.051 11 I HN 0.373 nan 8.210 nan 0.000 0.409 12 K N 1.363 121.704 120.400 -0.098 0.000 2.228 12 K HA -0.184 4.136 4.320 0.000 0.000 0.202 12 K C 1.739 178.256 176.600 -0.138 0.000 1.051 12 K CA 1.675 57.904 56.287 -0.096 0.000 0.960 12 K CB -0.010 32.462 32.500 -0.047 0.000 0.743 12 K HN 0.274 nan 8.250 nan 0.000 0.458 13 E N 1.415 121.518 120.200 -0.162 0.000 2.276 13 E HA -0.020 4.330 4.350 0.000 0.000 0.193 13 E C 0.532 176.770 176.600 -0.603 0.000 0.983 13 E CA -0.078 56.219 56.400 -0.171 0.000 0.861 13 E CB 0.003 29.747 29.700 0.074 0.000 0.817 13 E HN 0.175 nan 8.360 nan 0.000 0.485 14 R N 1.621 121.508 120.500 -1.023 0.000 2.504 14 R HA -0.009 4.331 4.340 0.000 0.000 0.291 14 R C -0.676 174.974 176.300 -1.083 0.000 0.974 14 R CA 0.264 55.292 56.100 -1.787 0.000 1.077 14 R CB 0.290 29.989 30.300 -1.001 0.000 0.926 14 R HN 0.002 nan 8.270 nan 0.000 0.407 15 R N 2.179 121.955 120.500 -1.206 0.000 2.778 15 R HA 0.252 4.592 4.340 0.000 0.000 0.277 15 R C -0.517 175.630 176.300 -0.256 0.000 0.977 15 R CA -0.898 54.925 56.100 -0.463 0.000 0.950 15 R CB 1.986 32.147 30.300 -0.232 0.000 1.165 15 R HN 0.595 nan 8.270 nan 0.000 0.474 16 S N 0.776 116.390 115.700 -0.142 0.000 2.516 16 S HA 0.194 4.664 4.470 0.000 0.000 0.282 16 S C 0.111 174.652 174.600 -0.098 0.000 1.286 16 S CA -0.449 57.716 58.200 -0.059 0.000 1.066 16 S CB 0.545 63.726 63.200 -0.031 0.000 0.884 16 S HN 0.236 nan 8.310 nan 0.000 0.491 17 V N 4.955 124.810 119.914 -0.099 0.000 2.444 17 V HA 0.374 4.494 4.120 0.000 0.000 0.294 17 V C 0.607 176.480 176.094 -0.369 0.000 1.022 17 V CA -0.618 61.513 62.300 -0.282 0.000 0.850 17 V CB 1.653 33.197 31.823 -0.466 0.000 0.992 17 V HN 0.863 nan 8.190 nan 0.000 0.426 18 R N 1.513 121.741 120.500 -0.453 0.000 2.279 18 R HA 0.206 4.546 4.340 0.000 0.000 0.195 18 R C 0.104 176.037 176.300 -0.611 0.000 0.905 18 R CA 0.271 56.137 56.100 -0.390 0.000 1.044 18 R CB 0.701 30.905 30.300 -0.160 0.000 1.056 18 R HN 0.696 nan 8.270 nan 0.000 0.535 19 T N 0.727 114.870 114.554 -0.684 0.000 2.797 19 T HA 0.532 4.882 4.350 0.000 0.000 0.279 19 T C -0.692 173.665 174.700 -0.572 0.000 0.991 19 T CA -0.461 61.373 62.100 -0.443 0.000 0.979 19 T CB 1.269 70.049 68.868 -0.146 0.000 0.943 19 T HN -0.144 nan 8.240 nan 0.000 0.444 20 F N 0.980 121.001 119.950 0.119 0.000 2.561 20 F HA 0.591 5.118 4.527 0.000 0.000 0.321 20 F C 1.241 177.125 175.800 0.139 0.000 1.065 20 F CA -1.211 56.883 58.000 0.157 0.000 0.934 20 F CB 1.399 40.479 39.000 0.134 0.000 1.215 20 F HN 0.628 nan 8.300 nan 0.000 0.471 21 T N -2.883 111.873 114.554 0.337 0.000 2.754 21 T HA 0.093 4.443 4.350 0.000 0.000 0.286 21 T C 0.820 175.639 174.700 0.198 0.000 0.997 21 T CA -0.358 61.870 62.100 0.212 0.000 0.982 21 T CB 0.618 69.573 68.868 0.146 0.000 1.027 21 T HN 0.702 nan 8.240 nan 0.000 0.529 22 D N -0.967 119.510 120.400 0.128 0.000 2.371 22 D HA -0.048 4.592 4.640 0.000 0.000 0.221 22 D C 0.330 176.689 176.300 0.098 0.000 0.986 22 D CA 0.163 54.224 54.000 0.101 0.000 0.899 22 D CB -0.105 40.734 40.800 0.065 0.000 0.902 22 D HN 0.494 nan 8.370 nan 0.000 0.530 23 K N 0.852 121.325 120.400 0.123 0.000 2.485 23 K HA 0.265 4.585 4.320 0.000 0.000 0.277 23 K C 0.106 176.813 176.600 0.178 0.000 0.990 23 K CA -0.194 56.161 56.287 0.113 0.000 0.994 23 K CB 0.852 33.401 32.500 0.082 0.000 0.906 23 K HN 0.064 nan 8.250 nan 0.000 0.488 24 A N 2.903 125.795 122.820 0.119 0.000 2.454 24 A HA 0.191 4.511 4.320 0.000 0.000 0.260 24 A C -0.132 177.584 177.584 0.220 0.000 1.106 24 A CA -0.501 51.610 52.037 0.122 0.000 0.780 24 A CB 0.382 19.423 19.000 0.068 0.000 1.044 24 A HN 0.442 nan 8.150 nan 0.000 0.498 25 V N 4.522 124.531 119.914 0.158 0.000 2.348 25 V HA 0.182 4.302 4.120 0.000 0.000 0.270 25 V C 0.515 176.651 176.094 0.070 0.000 1.037 25 V CA -0.456 61.918 62.300 0.122 0.000 0.872 25 V CB 0.805 32.599 31.823 -0.048 0.000 1.002 25 V HN 1.046 nan 8.190 nan 0.000 0.464 26 E N 5.029 125.281 120.200 0.087 0.000 2.360 26 E HA 0.162 4.512 4.350 0.000 0.000 0.269 26 E C 0.837 177.456 176.600 0.031 0.000 1.022 26 E CA -0.527 55.904 56.400 0.051 0.000 0.887 26 E CB 1.118 30.849 29.700 0.051 0.000 0.990 26 E HN 0.497 nan 8.360 nan 0.000 0.426 27 K N 2.959 123.370 120.400 0.019 0.000 2.032 27 K HA -0.215 4.105 4.320 0.000 0.000 0.209 27 K C 0.862 177.471 176.600 0.016 0.000 1.048 27 K CA 1.918 58.211 56.287 0.010 0.000 0.927 27 K CB -0.069 32.432 32.500 0.001 0.000 0.712 27 K HN 0.613 nan 8.250 nan 0.000 0.441 28 D N 1.076 121.487 120.400 0.019 0.000 2.149 28 D HA -0.182 4.458 4.640 0.000 0.000 0.198 28 D C 1.893 178.212 176.300 0.030 0.000 0.990 28 D CA 0.695 54.708 54.000 0.022 0.000 0.839 28 D CB -0.164 40.647 40.800 0.020 0.000 0.948 28 D HN 0.151 nan 8.370 nan 0.000 0.460 29 L N 0.839 122.082 121.223 0.033 0.000 2.017 29 L HA -0.134 4.206 4.340 0.000 0.000 0.208 29 L C 2.233 179.130 176.870 0.046 0.000 1.073 29 L CA 1.418 56.279 54.840 0.034 0.000 0.745 29 L CB -0.744 41.338 42.059 0.039 0.000 0.894 29 L HN -0.004 nan 8.230 nan 0.000 0.432 30 L N -0.896 120.361 121.223 0.056 0.000 1.989 30 L HA -0.278 4.062 4.340 0.000 0.000 0.211 30 L C 2.554 179.493 176.870 0.114 0.000 1.071 30 L CA 1.830 56.738 54.840 0.113 0.000 0.749 30 L CB -0.618 41.487 42.059 0.075 0.000 0.890 30 L HN 0.262 nan 8.230 nan 0.000 0.431 31 I N -0.384 120.222 120.570 0.060 0.000 2.248 31 I HA -0.328 3.842 4.170 0.000 0.000 0.248 31 I C 2.673 178.833 176.117 0.071 0.000 1.107 31 I CA 1.415 62.746 61.300 0.052 0.000 1.373 31 I CB -0.322 37.697 38.000 0.031 0.000 1.055 31 I HN 0.364 nan 8.210 nan 0.000 0.418 32 E N 1.205 121.443 120.200 0.064 0.000 2.031 32 E HA -0.224 4.126 4.350 0.000 0.000 0.193 32 E C 2.357 179.001 176.600 0.074 0.000 0.994 32 E CA 1.311 57.747 56.400 0.060 0.000 0.800 32 E CB -0.047 29.677 29.700 0.039 0.000 0.752 32 E HN 0.458 nan 8.360 nan 0.000 0.447 33 L N 0.630 121.899 121.223 0.077 0.000 2.083 33 L HA -0.192 4.148 4.340 0.000 0.000 0.209 33 L C 2.610 179.584 176.870 0.173 0.000 1.083 33 L CA 0.727 55.608 54.840 0.070 0.000 0.752 33 L CB -0.381 41.649 42.059 -0.049 0.000 0.899 33 L HN 0.219 nan 8.230 nan 0.000 0.433 34 L N -0.333 121.013 121.223 0.207 0.000 2.083 34 L HA -0.189 4.151 4.340 0.000 0.000 0.209 34 L C 2.400 179.357 176.870 0.145 0.000 1.083 34 L CA 0.934 55.855 54.840 0.135 0.000 0.752 34 L CB -0.551 41.550 42.059 0.071 0.000 0.899 34 L HN 0.362 nan 8.230 nan 0.000 0.433 35 N N -0.131 118.648 118.700 0.131 0.000 2.171 35 N HA -0.154 4.586 4.740 0.000 0.000 0.184 35 N C 1.428 177.069 175.510 0.217 0.000 1.021 35 N CA 1.236 54.373 53.050 0.145 0.000 0.854 35 N CB -0.234 38.331 38.487 0.130 0.000 0.994 35 N HN 0.274 nan 8.380 nan 0.000 0.426 36 D N 1.159 121.678 120.400 0.197 0.000 2.104 36 D HA -0.111 4.529 4.640 0.000 0.000 0.194 36 D C 1.733 178.186 176.300 0.254 0.000 0.994 36 D CA 1.159 55.300 54.000 0.236 0.000 0.830 36 D CB -0.405 40.454 40.800 0.097 0.000 0.959 36 D HN 0.228 nan 8.370 nan 0.000 0.452 37 A N 0.622 123.507 122.820 0.109 0.000 2.070 37 A HA -0.159 4.161 4.320 0.000 0.000 0.220 37 A C 2.254 179.861 177.584 0.039 0.000 1.159 37 A CA 2.270 54.295 52.037 -0.020 0.000 0.656 37 A CB -1.002 17.804 19.000 -0.322 0.000 0.800 37 A HN 0.408 nan 8.150 nan 0.000 0.453 38 T N -4.617 109.969 114.554 0.053 0.000 2.977 38 T HA -0.188 4.162 4.350 0.000 0.000 0.271 38 T C 0.841 175.403 174.700 -0.230 0.000 1.105 38 T CA 0.754 62.693 62.100 -0.268 0.000 1.116 38 T CB -0.704 68.055 68.868 -0.182 0.000 0.878 38 T HN 0.560 nan 8.240 nan 0.000 0.509 39 W N 2.848 124.166 121.300 0.030 0.000 2.264 39 W HA 0.622 5.282 4.660 0.000 0.000 0.445 39 W C 0.744 177.311 176.519 0.079 0.000 0.720 39 W CA -0.828 56.568 57.345 0.085 0.000 2.352 39 W CB -0.904 28.595 29.460 0.066 0.000 0.851 39 W HN 0.341 nan 8.180 nan 0.000 0.582 40 A N 2.223 125.139 122.820 0.159 0.000 2.304 40 A HA 0.550 4.870 4.320 0.000 0.000 0.301 40 A C -1.897 175.870 177.584 0.306 0.000 1.132 40 A CA -1.623 50.524 52.037 0.183 0.000 0.819 40 A CB 0.171 19.198 19.000 0.045 0.000 1.094 40 A HN -0.020 nan 8.150 nan 0.000 0.492 41 P HA 0.108 nan 4.420 nan 0.000 0.266 41 P C -1.115 176.381 177.300 0.328 0.000 1.195 41 P CA 0.170 63.435 63.100 0.275 0.000 0.768 41 P CB 0.154 31.998 31.700 0.239 0.000 0.838 42 N N -0.560 118.302 118.700 0.271 0.000 2.542 42 N HA 0.165 4.905 4.740 0.000 0.000 0.288 42 N C -0.580 175.038 175.510 0.180 0.000 1.115 42 N CA -0.860 52.302 53.050 0.187 0.000 0.924 42 N CB 0.591 39.051 38.487 -0.045 0.000 1.526 42 N HN 0.328 nan 8.380 nan 0.000 0.515 43 H N 2.892 121.975 119.070 0.022 0.000 3.001 43 H HA 0.049 4.605 4.556 0.000 0.000 0.334 43 H C 0.146 175.472 175.328 -0.003 0.000 1.034 43 H CA 0.192 56.253 56.048 0.023 0.000 1.420 43 H CB 0.657 30.434 29.762 0.024 0.000 1.405 43 H HN 0.667 nan 8.280 nan 0.000 0.593 44 K N 1.739 122.190 120.400 0.086 0.000 3.193 44 K HA -0.306 4.014 4.320 0.000 0.000 0.294 44 K C 0.117 176.768 176.600 0.084 0.000 1.185 44 K CA 1.314 57.636 56.287 0.058 0.000 0.866 44 K CB -1.874 30.650 32.500 0.041 0.000 1.227 44 K HN 0.973 nan 8.250 nan 0.000 0.467 45 H N -0.570 118.469 119.070 -0.052 0.000 2.770 45 H HA -0.158 4.398 4.556 0.000 0.000 0.309 45 H C 0.964 176.189 175.328 -0.172 0.000 1.206 45 H CA 1.443 57.431 56.048 -0.100 0.000 1.147 45 H CB -0.853 28.862 29.762 -0.078 0.000 1.422 45 H HN 0.391 nan 8.280 nan 0.000 0.420 46 R N 0.858 121.206 120.500 -0.254 0.000 2.236 46 R HA -0.016 4.324 4.340 0.000 0.000 0.208 46 R C 0.378 176.319 176.300 -0.599 0.000 1.036 46 R CA 0.726 56.629 56.100 -0.329 0.000 1.001 46 R CB 0.124 30.283 30.300 -0.234 0.000 0.896 46 R HN 0.631 nan 8.270 nan 0.000 0.464 47 E N 0.145 119.798 120.200 -0.911 0.000 2.197 47 E HA -0.158 4.192 4.350 0.000 0.000 0.184 47 E C -1.917 173.687 176.600 -1.660 0.000 1.439 47 E CA -0.122 55.294 56.400 -1.641 0.000 0.688 47 E CB -0.358 28.662 29.700 -1.134 0.000 1.090 47 E HN 0.372 nan 8.360 nan 0.000 0.341 48 P HA -0.135 nan 4.420 nan 0.000 0.229 48 P C 0.233 177.150 177.300 -0.638 0.000 1.160 48 P CA 0.780 63.452 63.100 -0.714 0.000 0.777 48 P CB -0.202 31.251 31.700 -0.413 0.000 0.814 49 W N 1.619 122.648 121.300 -0.452 0.000 2.181 49 W HA 0.385 5.045 4.660 0.000 0.000 0.335 49 W C -0.013 176.149 176.519 -0.597 0.000 1.310 49 W CA -0.522 56.469 57.345 -0.590 0.000 1.226 49 W CB -0.580 28.251 29.460 -1.048 0.000 1.155 49 W HN -0.200 nan 8.180 nan 0.000 0.565 50 N N 1.804 120.240 118.700 -0.439 0.000 2.357 50 N HA 0.542 5.282 4.740 0.000 0.000 0.284 50 N C -1.775 173.408 175.510 -0.545 0.000 1.236 50 N CA -0.596 52.086 53.050 -0.614 0.000 0.774 50 N CB 2.324 40.113 38.487 -1.163 0.000 1.534 50 N HN 0.689 nan 8.380 nan 0.000 0.478 51 C N 0.678 119.817 119.300 -0.269 0.000 2.888 51 C HA 0.530 4.990 4.460 0.000 0.000 0.308 51 C C -1.449 173.593 174.990 0.087 0.000 1.213 51 C CA -0.562 58.431 59.018 -0.042 0.000 1.461 51 C CB 0.852 28.568 27.740 -0.041 0.000 1.934 51 C HN 0.670 nan 8.230 nan 0.000 0.474 52 K N 3.896 124.367 120.400 0.118 0.000 2.502 52 K HA 0.562 4.882 4.320 0.000 0.000 0.254 52 K C -1.440 175.113 176.600 -0.078 0.000 0.947 52 K CA -0.515 55.775 56.287 0.006 0.000 0.834 52 K CB 1.847 34.394 32.500 0.079 0.000 1.112 52 K HN 0.582 nan 8.250 nan 0.000 0.427 53 L N 4.040 125.128 121.223 -0.225 0.000 2.272 53 L HA 0.420 4.760 4.340 0.000 0.000 0.289 53 L C -1.659 175.015 176.870 -0.327 0.000 1.032 53 L CA -0.245 54.489 54.840 -0.176 0.000 0.810 53 L CB 0.310 42.292 42.059 -0.127 0.000 1.205 53 L HN 0.415 nan 8.230 nan 0.000 0.422 54 Y N 6.148 126.412 120.300 -0.060 0.000 2.328 54 Y HA 0.693 5.243 4.550 0.000 0.000 0.337 54 Y C -0.082 175.785 175.900 -0.055 0.000 0.966 54 Y CA -0.459 57.616 58.100 -0.042 0.000 1.136 54 Y CB 1.625 40.072 38.460 -0.021 0.000 1.170 54 Y HN 0.570 nan 8.280 nan 0.000 0.470 55 I N 1.706 122.322 120.570 0.078 0.000 2.827 55 I HA 0.636 4.806 4.170 0.000 0.000 0.298 55 I C 0.486 176.624 176.117 0.036 0.000 1.235 55 I CA -0.110 61.207 61.300 0.029 0.000 1.021 55 I CB 1.755 39.750 38.000 -0.008 0.000 1.259 55 I HN 0.740 nan 8.210 nan 0.000 0.427 56 G N 4.973 113.792 108.800 0.031 0.000 2.611 56 G HA2 -0.402 3.558 3.960 0.000 0.000 0.301 56 G HA3 -0.402 3.558 3.960 0.000 0.000 0.301 56 G C 0.640 175.570 174.900 0.050 0.000 1.233 56 G CA 1.008 46.129 45.100 0.035 0.000 0.993 56 G HN 0.817 nan 8.290 nan 0.000 0.553 57 E N 1.007 121.234 120.200 0.045 0.000 2.204 57 E HA 0.081 4.431 4.350 0.000 0.000 0.195 57 E C 2.626 179.268 176.600 0.070 0.000 0.990 57 E CA 2.015 58.445 56.400 0.050 0.000 0.821 57 E CB -0.981 28.741 29.700 0.037 0.000 0.750 57 E HN 0.839 nan 8.360 nan 0.000 0.477 58 G N 0.066 108.915 108.800 0.081 0.000 2.470 58 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 58 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 58 G C 1.420 176.463 174.900 0.239 0.000 1.121 58 G CA 0.563 45.743 45.100 0.133 0.000 0.766 58 G HN 0.209 nan 8.290 nan 0.000 0.553 59 R N 0.105 120.714 120.500 0.181 0.000 2.237 59 R HA 0.039 4.379 4.340 0.000 0.000 0.219 59 R C 2.335 178.700 176.300 0.107 0.000 1.080 59 R CA 0.890 57.087 56.100 0.162 0.000 0.995 59 R CB -0.070 30.305 30.300 0.126 0.000 0.875 59 R HN 0.310 nan 8.270 nan 0.000 0.462 60 K N 0.346 120.801 120.400 0.091 0.000 2.155 60 K HA -0.041 4.279 4.320 0.000 0.000 0.203 60 K C 1.819 178.440 176.600 0.034 0.000 1.052 60 K CA 0.706 57.023 56.287 0.051 0.000 0.948 60 K CB 0.119 32.646 32.500 0.045 0.000 0.728 60 K HN -0.004 nan 8.250 nan 0.000 0.448 61 K N 1.267 121.713 120.400 0.078 0.000 2.032 61 K HA -0.122 4.198 4.320 0.000 0.000 0.209 61 K C 2.113 178.711 176.600 -0.005 0.000 1.048 61 K CA 0.925 57.260 56.287 0.081 0.000 0.927 61 K CB -0.363 32.258 32.500 0.202 0.000 0.712 61 K HN 0.200 nan 8.250 nan 0.000 0.441 62 L N 1.074 122.221 121.223 -0.128 0.000 1.976 62 L HA -0.194 4.146 4.340 0.000 0.000 0.209 62 L C 2.346 179.134 176.870 -0.136 0.000 1.071 62 L CA 1.346 55.981 54.840 -0.341 0.000 0.746 62 L CB -0.417 41.277 42.059 -0.608 0.000 0.890 62 L HN -0.069 nan 8.230 nan 0.000 0.432 63 V N 0.127 119.965 119.914 -0.127 0.000 2.324 63 V HA -0.377 3.743 4.120 0.000 0.000 0.250 63 V C 2.421 178.393 176.094 -0.204 0.000 1.060 63 V CA 2.297 64.449 62.300 -0.246 0.000 1.042 63 V CB -0.713 31.013 31.823 -0.161 0.000 0.650 63 V HN 0.588 nan 8.190 nan 0.000 0.450 64 D N -0.120 120.213 120.400 -0.112 0.000 2.123 64 D HA -0.182 4.458 4.640 0.000 0.000 0.196 64 D C 2.162 178.408 176.300 -0.091 0.000 0.992 64 D CA 1.722 55.669 54.000 -0.088 0.000 0.833 64 D CB 0.186 40.960 40.800 -0.043 0.000 0.954 64 D HN 0.442 nan 8.370 nan 0.000 0.455 65 A N 0.437 123.221 122.820 -0.060 0.000 1.898 65 A HA -0.093 4.227 4.320 0.000 0.000 0.216 65 A C 2.606 180.222 177.584 0.053 0.000 1.181 65 A CA 1.242 53.278 52.037 -0.002 0.000 0.620 65 A CB -0.777 18.213 19.000 -0.016 0.000 0.819 65 A HN 0.194 nan 8.150 nan 0.000 0.442 66 V N 0.473 120.358 119.914 -0.047 0.000 2.231 66 V HA -0.316 3.804 4.120 0.000 0.000 0.248 66 V C 2.579 178.226 176.094 -0.744 0.000 1.054 66 V CA 2.236 64.274 62.300 -0.435 0.000 1.015 66 V CB -0.917 30.517 31.823 -0.648 0.000 0.638 66 V HN 0.588 nan 8.190 nan 0.000 0.444 67 L N 0.257 121.145 121.223 -0.558 0.000 2.131 67 L HA -0.147 4.193 4.340 0.000 0.000 0.210 67 L C 2.268 178.966 176.870 -0.286 0.000 1.092 67 L CA 1.301 55.846 54.840 -0.492 0.000 0.759 67 L CB -0.744 41.176 42.059 -0.232 0.000 0.903 67 L HN 0.418 nan 8.230 nan 0.000 0.435 68 N N -0.280 118.310 118.700 -0.183 0.000 2.459 68 N HA -0.105 4.635 4.740 0.000 0.000 0.181 68 N C 1.978 177.467 175.510 -0.035 0.000 1.046 68 N CA 1.328 54.334 53.050 -0.072 0.000 0.904 68 N CB -0.010 38.452 38.487 -0.043 0.000 0.964 68 N HN 0.350 nan 8.380 nan 0.000 0.444 69 S N -0.686 114.960 115.700 -0.090 0.000 2.562 69 S HA 0.123 4.593 4.470 0.000 0.000 0.221 69 S C 0.636 175.344 174.600 0.181 0.000 0.975 69 S CA -0.349 57.866 58.200 0.025 0.000 0.918 69 S CB -0.297 62.931 63.200 0.047 0.000 0.772 69 S HN 0.109 nan 8.310 nan 0.000 0.531 70 F N 1.573 121.524 119.950 0.002 0.000 2.377 70 F HA 0.343 4.870 4.527 0.000 0.000 0.328 70 F C 1.291 177.089 175.800 -0.003 0.000 1.094 70 F CA -1.299 56.695 58.000 -0.010 0.000 1.093 70 F CB 1.122 40.105 39.000 -0.029 0.000 1.214 70 F HN -0.059 nan 8.300 nan 0.000 0.518 71 T N 1.190 115.854 114.554 0.183 0.000 2.855 71 T HA -0.063 4.287 4.350 0.000 0.000 0.314 71 T C 1.080 175.830 174.700 0.083 0.000 1.077 71 T CA -0.159 61.991 62.100 0.084 0.000 1.095 71 T CB 0.840 69.720 68.868 0.020 0.000 0.987 71 T HN 0.549 nan 8.240 nan 0.000 0.546 72 E N 1.126 121.357 120.200 0.053 0.000 2.160 72 E HA -0.105 4.245 4.350 0.000 0.000 0.195 72 E C 1.977 178.593 176.600 0.028 0.000 0.991 72 E CA 1.505 57.932 56.400 0.044 0.000 0.810 72 E CB 0.056 29.773 29.700 0.028 0.000 0.742 72 E HN 0.682 nan 8.360 nan 0.000 0.466 73 E N -0.490 119.714 120.200 0.006 0.000 2.086 73 E HA -0.087 4.263 4.350 0.000 0.000 0.190 73 E C 1.912 178.485 176.600 -0.045 0.000 0.975 73 E CA 0.540 56.930 56.400 -0.016 0.000 0.813 73 E CB 0.080 29.766 29.700 -0.023 0.000 0.768 73 E HN 0.143 nan 8.360 nan 0.000 0.457 74 E N 0.730 120.879 120.200 -0.085 0.000 2.051 74 E HA -0.220 4.130 4.350 0.000 0.000 0.192 74 E C 2.072 178.583 176.600 -0.148 0.000 0.991 74 E CA 0.898 57.169 56.400 -0.215 0.000 0.799 74 E CB -0.203 29.256 29.700 -0.402 0.000 0.748 74 E HN 0.125 nan 8.360 nan 0.000 0.449 75 R N 0.646 121.174 120.500 0.047 0.000 2.091 75 R HA -0.153 4.187 4.340 0.000 0.000 0.238 75 R C 2.235 178.593 176.300 0.098 0.000 1.136 75 R CA 1.584 57.811 56.100 0.212 0.000 0.959 75 R CB -0.207 30.213 30.300 0.199 0.000 0.856 75 R HN 0.144 nan 8.270 nan 0.000 0.437 76 A N 1.118 123.963 122.820 0.041 0.000 1.877 76 A HA -0.216 4.104 4.320 0.000 0.000 0.216 76 A C 2.112 179.701 177.584 0.009 0.000 1.186 76 A CA 1.751 53.801 52.037 0.022 0.000 0.620 76 A CB -0.550 18.455 19.000 0.009 0.000 0.822 76 A HN 0.422 nan 8.150 nan 0.000 0.443 77 K N -1.475 118.915 120.400 -0.017 0.000 2.103 77 K HA -0.037 4.283 4.320 0.000 0.000 0.204 77 K C 1.885 178.471 176.600 -0.024 0.000 1.052 77 K CA 0.955 57.223 56.287 -0.030 0.000 0.945 77 K CB -0.038 32.426 32.500 -0.059 0.000 0.722 77 K HN 0.251 nan 8.250 nan 0.000 0.443 78 R N -0.669 119.813 120.500 -0.030 0.000 2.365 78 R HA 0.096 4.436 4.340 0.000 0.000 0.223 78 R C 1.918 178.283 176.300 0.109 0.000 0.899 78 R CA 0.471 56.572 56.100 0.001 0.000 1.059 78 R CB 0.772 30.995 30.300 -0.128 0.000 1.086 78 R HN 0.317 nan 8.270 nan 0.000 0.522 79 G N 1.552 110.423 108.800 0.119 0.000 2.480 79 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 79 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 79 G C 1.443 176.372 174.900 0.049 0.000 1.200 79 G CA 0.634 45.798 45.100 0.108 0.000 0.782 79 G HN 0.193 nan 8.290 nan 0.000 0.554 80 K N 0.449 120.874 120.400 0.042 0.000 2.031 80 K HA -0.028 4.292 4.320 0.000 0.000 0.205 80 K C 2.709 179.337 176.600 0.047 0.000 1.049 80 K CA 1.266 57.574 56.287 0.035 0.000 0.939 80 K CB -0.285 32.234 32.500 0.032 0.000 0.717 80 K HN 0.466 nan 8.250 nan 0.000 0.438 81 I N -0.555 120.047 120.570 0.053 0.000 2.208 81 I HA -0.253 3.917 4.170 0.000 0.000 0.245 81 I C 2.266 178.441 176.117 0.097 0.000 1.097 81 I CA 1.321 62.661 61.300 0.068 0.000 1.363 81 I CB -0.383 37.652 38.000 0.058 0.000 1.051 81 I HN 0.106 nan 8.210 nan 0.000 0.413 82 L N 0.402 121.676 121.223 0.085 0.000 1.994 82 L HA -0.185 4.155 4.340 0.000 0.000 0.208 82 L C 2.788 179.691 176.870 0.056 0.000 1.071 82 L CA 2.004 56.893 54.840 0.082 0.000 0.745 82 L CB -0.434 41.612 42.059 -0.022 0.000 0.892 82 L HN 0.456 nan 8.230 nan 0.000 0.431 83 S N -0.503 115.187 115.700 -0.016 0.000 2.370 83 S HA -0.239 4.231 4.470 0.000 0.000 0.226 83 S C 1.671 176.331 174.600 0.100 0.000 1.033 83 S CA 1.720 59.919 58.200 -0.002 0.000 1.011 83 S CB -0.467 62.722 63.200 -0.017 0.000 0.852 83 S HN 0.552 nan 8.310 nan 0.000 0.457 84 D N 0.773 121.233 120.400 0.101 0.000 2.092 84 D HA -0.118 4.522 4.640 0.000 0.000 0.193 84 D C 2.215 178.619 176.300 0.173 0.000 0.994 84 D CA 1.016 55.086 54.000 0.116 0.000 0.828 84 D CB -0.400 40.456 40.800 0.094 0.000 0.963 84 D HN 0.371 nan 8.370 nan 0.000 0.450 85 R N -0.524 120.110 120.500 0.222 0.000 2.070 85 R HA -0.131 4.209 4.340 0.000 0.000 0.233 85 R C 2.445 178.961 176.300 0.360 0.000 1.137 85 R CA 0.998 57.267 56.100 0.280 0.000 0.945 85 R CB -0.341 30.134 30.300 0.292 0.000 0.845 85 R HN 0.108 nan 8.270 nan 0.000 0.430 86 F N 0.479 120.512 119.950 0.138 0.000 2.134 86 F HA -0.177 4.350 4.527 0.000 0.000 0.299 86 F C 2.038 177.888 175.800 0.084 0.000 1.097 86 F CA 0.882 58.964 58.000 0.137 0.000 1.264 86 F CB -0.414 38.638 39.000 0.087 0.000 1.001 86 F HN 0.058 nan 8.300 nan 0.000 0.479 87 L N -1.204 120.181 121.223 0.269 0.000 2.478 87 L HA -0.024 4.316 4.340 0.000 0.000 0.223 87 L C 2.084 179.032 176.870 0.131 0.000 1.140 87 L CA 1.176 56.112 54.840 0.161 0.000 0.842 87 L CB -1.254 40.880 42.059 0.124 0.000 0.953 87 L HN -0.046 nan 8.230 nan 0.000 0.452 88 S N -1.774 114.021 115.700 0.159 0.000 2.575 88 S HA 0.044 4.514 4.470 0.000 0.000 0.215 88 S C 0.924 175.626 174.600 0.170 0.000 0.966 88 S CA 0.289 58.583 58.200 0.158 0.000 0.911 88 S CB -0.116 63.191 63.200 0.177 0.000 0.780 88 S HN 0.566 nan 8.310 nan 0.000 0.514 89 T N 0.462 115.079 114.554 0.105 0.000 2.779 89 T HA 0.410 4.760 4.350 0.000 0.000 0.280 89 T C -2.312 172.290 174.700 -0.162 0.000 0.987 89 T CA -2.193 59.865 62.100 -0.071 0.000 0.966 89 T CB 1.695 70.468 68.868 -0.160 0.000 0.933 89 T HN -0.217 nan 8.240 nan 0.000 0.442 90 P HA 0.031 nan 4.420 nan 0.000 0.215 90 P C 0.172 177.388 177.300 -0.140 0.000 1.163 90 P CA 1.363 64.381 63.100 -0.137 0.000 0.894 90 P CB 0.130 31.741 31.700 -0.147 0.000 0.791 91 A N -2.021 120.665 122.820 -0.223 0.000 2.539 91 A HA 0.648 4.968 4.320 0.000 0.000 0.296 91 A C -1.339 176.094 177.584 -0.251 0.000 1.073 91 A CA -0.399 51.538 52.037 -0.167 0.000 0.700 91 A CB 1.359 20.290 19.000 -0.114 0.000 1.296 91 A HN -0.121 nan 8.150 nan 0.000 0.405 92 Q N 0.441 120.128 119.800 -0.189 0.000 2.330 92 Q HA 0.655 4.996 4.340 0.000 0.000 0.269 92 Q C -1.269 174.686 176.000 -0.074 0.000 1.022 92 Q CA 0.105 55.738 55.803 -0.284 0.000 0.796 92 Q CB 2.241 30.725 28.738 -0.425 0.000 1.271 92 Q HN 0.627 nan 8.270 nan 0.000 0.450 93 I N 2.615 123.104 120.570 -0.134 0.000 2.355 93 I HA 0.357 4.527 4.170 0.000 0.000 0.288 93 I C -0.678 175.423 176.117 -0.027 0.000 0.999 93 I CA -1.104 60.142 61.300 -0.090 0.000 1.163 93 I CB 1.473 39.315 38.000 -0.264 0.000 1.316 93 I HN 0.260 nan 8.210 nan 0.000 0.454 94 V N 7.455 127.438 119.914 0.115 0.000 2.432 94 V HA 0.232 4.352 4.120 0.000 0.000 0.271 94 V C 0.210 176.398 176.094 0.157 0.000 1.046 94 V CA -0.544 61.852 62.300 0.161 0.000 0.945 94 V CB 1.292 33.265 31.823 0.250 0.000 0.992 94 V HN 0.386 nan 8.190 nan 0.000 0.471 95 V N 7.097 127.061 119.914 0.085 0.000 2.398 95 V HA 0.618 4.738 4.120 0.000 0.000 0.286 95 V C -0.432 175.738 176.094 0.127 0.000 1.026 95 V CA -0.461 61.861 62.300 0.038 0.000 0.868 95 V CB 0.896 32.670 31.823 -0.082 0.000 0.982 95 V HN 0.911 nan 8.190 nan 0.000 0.443 99 E N 0.889 121.113 120.200 0.040 0.000 2.052 99 E HA 0.052 4.402 4.350 0.000 0.000 0.283 99 E C -0.621 175.991 176.600 0.020 0.000 1.071 99 E CA -0.323 56.102 56.400 0.042 0.000 0.851 99 E CB 0.906 30.639 29.700 0.055 0.000 1.066 99 E HN 0.255 nan 8.360 nan 0.000 0.396 100 D N 4.723 125.129 120.400 0.010 0.000 2.533 100 D HA -0.062 4.578 4.640 0.000 0.000 0.236 100 D C -1.332 174.973 176.300 0.010 0.000 1.137 100 D CA -0.956 53.045 54.000 0.003 0.000 0.867 100 D CB 1.058 41.856 40.800 -0.003 0.000 1.170 100 D HN 0.288 nan 8.370 nan 0.000 0.474 101 P HA -0.053 nan 4.420 nan 0.000 0.234 101 P C -0.062 177.242 177.300 0.007 0.000 1.167 101 P CA 0.657 63.762 63.100 0.008 0.000 0.763 101 P CB 0.408 32.111 31.700 0.005 0.000 0.835 102 R N 0.372 120.875 120.500 0.005 0.000 2.294 102 R HA 0.226 4.566 4.340 0.000 0.000 0.319 102 R C 1.601 177.903 176.300 0.004 0.000 0.984 102 R CA -0.442 55.660 56.100 0.004 0.000 0.861 102 R CB 1.036 31.338 30.300 0.003 0.000 1.104 102 R HN 0.002 nan 8.270 nan 0.000 0.451 103 Q N 3.016 122.817 119.800 0.002 0.000 2.062 103 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 103 Q C 1.360 177.358 176.000 -0.003 0.000 0.996 103 Q CA 1.980 57.782 55.803 -0.002 0.000 0.859 103 Q CB 0.019 28.755 28.738 -0.003 0.000 0.920 103 Q HN 0.724 nan 8.270 nan 0.000 0.415 104 I N 1.163 121.733 120.570 -0.001 0.000 2.142 104 I HA -0.322 3.848 4.170 0.000 0.000 0.240 104 I C 2.588 178.698 176.117 -0.011 0.000 1.078 104 I CA 1.493 62.791 61.300 -0.003 0.000 1.343 104 I CB -0.504 37.501 38.000 0.008 0.000 1.046 104 I HN 0.379 nan 8.210 nan 0.000 0.405 105 Q N 0.858 120.656 119.800 -0.004 0.000 2.291 105 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 105 Q C 2.060 178.056 176.000 -0.008 0.000 0.970 105 Q CA 1.070 56.867 55.803 -0.010 0.000 0.876 105 Q CB -0.710 28.025 28.738 -0.005 0.000 0.935 105 Q HN 0.531 nan 8.270 nan 0.000 0.455 106 R N 1.254 121.757 120.500 0.005 0.000 2.062 106 R HA -0.130 4.211 4.340 0.000 0.000 0.231 106 R C 1.143 177.475 176.300 0.054 0.000 1.136 106 R CA 1.630 57.747 56.100 0.028 0.000 0.948 106 R CB 0.014 30.330 30.300 0.026 0.000 0.845 106 R HN 0.144 nan 8.270 nan 0.000 0.430 107 D N 0.772 121.186 120.400 0.022 0.000 2.104 107 D HA -0.169 4.471 4.640 0.000 0.000 0.194 107 D C 1.849 178.173 176.300 0.040 0.000 0.994 107 D CA 1.353 55.370 54.000 0.028 0.000 0.830 107 D CB -0.268 40.526 40.800 -0.011 0.000 0.959 107 D HN 0.409 nan 8.370 nan 0.000 0.452 108 E N 0.281 120.454 120.200 -0.045 0.000 2.070 108 E HA -0.184 4.166 4.350 0.000 0.000 0.197 108 E C 1.608 178.179 176.600 -0.049 0.000 1.004 108 E CA 1.201 57.510 56.400 -0.152 0.000 0.805 108 E CB 0.038 29.599 29.700 -0.232 0.000 0.744 108 E HN 0.254 nan 8.360 nan 0.000 0.451 109 D N -0.387 120.011 120.400 -0.004 0.000 2.117 109 D HA -0.159 4.481 4.640 0.000 0.000 0.198 109 D C 1.671 178.021 176.300 0.084 0.000 0.982 109 D CA 0.854 54.854 54.000 -0.000 0.000 0.828 109 D CB -0.360 40.422 40.800 -0.030 0.000 0.967 109 D HN 0.213 nan 8.370 nan 0.000 0.464 110 Y N 1.564 121.881 120.300 0.028 0.000 2.145 110 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 110 Y C 2.329 178.306 175.900 0.127 0.000 1.145 110 Y CA 1.754 59.905 58.100 0.085 0.000 1.148 110 Y CB -0.260 38.251 38.460 0.084 0.000 0.981 110 Y HN -0.048 nan 8.280 nan 0.000 0.507 111 A N 0.506 123.494 122.820 0.281 0.000 1.873 111 A HA -0.273 4.047 4.320 0.000 0.000 0.218 111 A C 2.423 180.123 177.584 0.193 0.000 1.193 111 A CA 2.415 54.578 52.037 0.210 0.000 0.629 111 A CB -1.647 17.422 19.000 0.116 0.000 0.826 111 A HN 0.610 nan 8.150 nan 0.000 0.447 112 A N -1.206 121.725 122.820 0.184 0.000 1.883 112 A HA -0.117 4.203 4.320 0.000 0.000 0.217 112 A C 2.324 180.151 177.584 0.406 0.000 1.186 112 A CA 2.459 54.676 52.037 0.299 0.000 0.624 112 A CB -1.400 17.732 19.000 0.220 0.000 0.822 112 A HN 0.474 nan 8.150 nan 0.000 0.444 113 T N -0.831 113.897 114.554 0.291 0.000 2.788 113 T HA -0.172 4.178 4.350 0.000 0.000 0.268 113 T C 1.882 176.691 174.700 0.183 0.000 1.044 113 T CA 1.511 63.778 62.100 0.278 0.000 1.139 113 T CB -0.680 68.228 68.868 0.066 0.000 0.867 113 T HN 0.574 nan 8.240 nan 0.000 0.454 114 C N 1.616 120.998 119.300 0.137 0.000 2.440 114 C HA 0.163 4.623 4.460 0.000 0.000 0.278 114 C C 3.234 178.381 174.990 0.261 0.000 1.295 114 C CA 0.216 59.394 59.018 0.266 0.000 1.738 114 C CB -1.411 26.539 27.740 0.350 0.000 1.987 114 C HN 0.656 nan 8.230 nan 0.000 0.492 115 A N 0.112 123.066 122.820 0.224 0.000 1.898 115 A HA 0.007 4.327 4.320 0.000 0.000 0.216 115 A C 0.995 178.647 177.584 0.115 0.000 1.181 115 A CA 0.795 52.943 52.037 0.184 0.000 0.620 115 A CB -0.683 18.438 19.000 0.202 0.000 0.819 115 A HN 0.537 nan 8.150 nan 0.000 0.442 119 N N 0.702 119.385 118.700 -0.028 0.000 2.027 119 N HA -0.172 4.568 4.740 0.000 0.000 0.200 119 N C 1.376 176.836 175.510 -0.083 0.000 1.042 119 N CA 1.958 54.977 53.050 -0.053 0.000 0.871 119 N CB -0.731 37.710 38.487 -0.077 0.000 1.063 119 N HN 0.335 nan 8.380 nan 0.000 0.438 120 F N 1.914 121.666 119.950 -0.331 0.000 2.091 120 F HA -0.258 4.269 4.527 0.000 0.000 0.299 120 F C 2.375 178.086 175.800 -0.149 0.000 1.103 120 F CA 1.717 59.530 58.000 -0.312 0.000 1.228 120 F CB -0.369 38.319 39.000 -0.520 0.000 0.984 120 F HN 0.164 nan 8.300 nan 0.000 0.477 121 Q N 0.104 119.895 119.800 -0.016 0.000 2.135 121 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 121 Q C 2.367 178.346 176.000 -0.035 0.000 0.981 121 Q CA 1.857 57.656 55.803 -0.008 0.000 0.856 121 Q CB -0.329 28.479 28.738 0.115 0.000 0.902 121 Q HN 0.511 nan 8.270 nan 0.000 0.425 122 L N 0.012 121.212 121.223 -0.038 0.000 2.044 122 L HA -0.174 4.166 4.340 0.000 0.000 0.205 122 L C 2.265 179.134 176.870 -0.002 0.000 1.075 122 L CA 0.854 55.697 54.840 0.004 0.000 0.747 122 L CB -0.302 41.754 42.059 -0.004 0.000 0.903 122 L HN 0.238 nan 8.230 nan 0.000 0.435 123 L N -0.517 120.637 121.223 -0.116 0.000 2.141 123 L HA -0.140 4.200 4.340 0.000 0.000 0.209 123 L C 2.790 179.532 176.870 -0.214 0.000 1.094 123 L CA 1.021 55.772 54.840 -0.148 0.000 0.763 123 L CB -0.586 41.363 42.059 -0.184 0.000 0.908 123 L HN 0.209 nan 8.230 nan 0.000 0.437 124 A N -0.706 121.884 122.820 -0.384 0.000 1.897 124 A HA -0.245 4.075 4.320 0.000 0.000 0.215 124 A C 2.174 179.703 177.584 -0.091 0.000 1.181 124 A CA 1.002 52.810 52.037 -0.381 0.000 0.620 124 A CB -0.975 17.637 19.000 -0.648 0.000 0.821 124 A HN 0.637 nan 8.150 nan 0.000 0.443 125 W N 1.012 122.225 121.300 -0.144 0.000 2.338 125 W HA -0.212 4.448 4.660 0.000 0.000 0.304 125 W C 1.870 178.394 176.519 0.008 0.000 1.212 125 W CA 2.076 59.409 57.345 -0.021 0.000 1.264 125 W CB -0.222 29.228 29.460 -0.017 0.000 1.142 125 W HN 0.620 nan 8.180 nan 0.000 0.512 126 E N 0.122 120.387 120.200 0.108 0.000 2.160 126 E HA -0.234 4.116 4.350 0.000 0.000 0.195 126 E C 1.887 178.452 176.600 -0.059 0.000 0.991 126 E CA 1.231 57.648 56.400 0.028 0.000 0.810 126 E CB -0.019 29.695 29.700 0.024 0.000 0.742 126 E HN 0.014 nan 8.360 nan 0.000 0.466 127 R N -1.160 119.295 120.500 -0.074 0.000 2.317 127 R HA 0.136 4.476 4.340 0.000 0.000 0.208 127 R C 1.307 177.595 176.300 -0.019 0.000 0.914 127 R CA 0.751 56.824 56.100 -0.045 0.000 1.060 127 R CB 0.583 30.864 30.300 -0.032 0.000 1.015 127 R HN 0.318 nan 8.270 nan 0.000 0.498 128 G N 1.172 109.889 108.800 -0.139 0.000 2.157 128 G HA2 -0.257 3.704 3.960 0.000 0.000 0.248 128 G HA3 -0.257 3.704 3.960 0.000 0.000 0.248 128 G C 0.027 174.961 174.900 0.057 0.000 0.979 128 G CA -0.145 44.873 45.100 -0.137 0.000 0.650 128 G HN 0.232 nan 8.290 nan 0.000 0.529 129 L N 1.370 122.563 121.223 -0.050 0.000 2.290 129 L HA 0.589 4.929 4.340 0.000 0.000 0.284 129 L C 1.258 178.192 176.870 0.107 0.000 1.078 129 L CA -0.008 54.763 54.840 -0.114 0.000 0.815 129 L CB 1.179 43.068 42.059 -0.283 0.000 1.162 129 L HN 0.208 nan 8.230 nan 0.000 0.435 130 G N 2.045 111.008 108.800 0.271 0.000 2.437 130 G HA2 0.598 4.558 3.960 0.000 0.000 0.319 130 G HA3 0.598 4.558 3.960 0.000 0.000 0.319 130 G C -0.689 174.390 174.900 0.298 0.000 1.158 130 G CA -0.391 44.813 45.100 0.173 0.000 0.899 130 G HN 0.855 nan 8.290 nan 0.000 0.502 131 C N -1.258 118.207 119.300 0.274 0.000 3.318 131 C HA 0.848 5.308 4.460 0.000 0.000 0.322 131 C C -0.485 174.656 174.990 0.252 0.000 1.398 131 C CA -0.975 58.235 59.018 0.320 0.000 1.339 131 C CB 1.067 28.975 27.740 0.281 0.000 1.668 131 C HN 0.916 nan 8.230 nan 0.000 0.462 132 V N -1.536 118.550 119.914 0.287 0.000 2.680 132 V HA 0.722 4.842 4.120 0.000 0.000 0.309 132 V C -1.006 175.275 176.094 0.312 0.000 1.052 132 V CA -0.357 62.083 62.300 0.234 0.000 0.908 132 V CB 1.800 33.709 31.823 0.143 0.000 1.001 132 V HN 1.100 nan 8.190 nan 0.000 0.431 133 W N 3.764 125.111 121.300 0.079 0.000 2.294 133 W HA 0.688 5.348 4.660 0.000 0.000 0.314 133 W C -0.715 175.848 176.519 0.074 0.000 1.044 133 W CA -1.685 55.710 57.345 0.084 0.000 1.284 133 W CB 1.385 30.882 29.460 0.063 0.000 1.231 133 W HN 0.588 nan 8.180 nan 0.000 0.419 134 K N 3.617 124.312 120.400 0.491 0.000 2.183 134 K HA 0.477 4.798 4.320 0.000 0.000 0.274 134 K C 0.076 176.913 176.600 0.394 0.000 1.009 134 K CA -0.016 56.465 56.287 0.323 0.000 0.888 134 K CB 1.446 34.061 32.500 0.192 0.000 1.078 134 K HN 0.437 nan 8.250 nan 0.000 0.459 135 S N 0.680 116.546 115.700 0.278 0.000 2.841 135 S HA 0.951 5.421 4.470 0.000 0.000 0.318 135 S C -0.002 174.738 174.600 0.233 0.000 1.127 135 S CA -0.522 57.853 58.200 0.291 0.000 0.883 135 S CB 1.570 64.933 63.200 0.273 0.000 1.271 135 S HN 0.844 nan 8.310 nan 0.000 0.567 136 G N -1.024 107.950 108.800 0.291 0.000 2.381 136 G HA2 0.375 4.336 3.960 0.000 0.000 0.672 136 G HA3 0.375 4.336 3.960 0.000 0.000 0.672 136 G C 0.590 175.657 174.900 0.279 0.000 1.324 136 G CA 0.005 45.222 45.100 0.196 0.000 0.975 136 G HN 1.539 nan 8.290 nan 0.000 0.593 137 G N -0.571 108.331 108.800 0.169 0.000 2.507 137 G HA2 -0.016 3.944 3.960 0.000 0.000 0.221 137 G HA3 -0.016 3.944 3.960 0.000 0.000 0.221 137 G C 1.977 177.034 174.900 0.262 0.000 1.119 137 G CA 2.019 47.235 45.100 0.194 0.000 0.751 137 G HN 1.458 nan 8.290 nan 0.000 0.574 138 L N 1.297 122.624 121.223 0.173 0.000 2.043 138 L HA -0.107 4.233 4.340 0.000 0.000 0.212 138 L C 2.152 179.079 176.870 0.095 0.000 1.075 138 L CA 2.116 56.975 54.840 0.031 0.000 0.752 138 L CB -0.554 41.407 42.059 -0.163 0.000 0.891 138 L HN 0.114 nan 8.230 nan 0.000 0.432 139 N N -1.556 117.261 118.700 0.196 0.000 2.520 139 N HA -0.156 4.584 4.740 0.000 0.000 0.185 139 N C 0.896 176.399 175.510 -0.013 0.000 1.068 139 N CA 1.143 54.294 53.050 0.167 0.000 0.911 139 N CB -0.193 38.352 38.487 0.097 0.000 0.961 139 N HN 0.543 nan 8.380 nan 0.000 0.446 140 Y N -0.830 119.583 120.300 0.189 0.000 2.481 140 Y HA 0.252 4.802 4.550 0.000 0.000 0.247 140 Y C 0.621 176.606 175.900 0.141 0.000 1.151 140 Y CA -0.737 57.454 58.100 0.151 0.000 1.238 140 Y CB 0.066 38.594 38.460 0.114 0.000 1.179 140 Y HN -0.083 nan 8.280 nan 0.000 0.524 141 N N 3.434 122.312 118.700 0.296 0.000 2.420 141 N HA 0.035 4.775 4.740 0.000 0.000 0.262 141 N C -1.863 173.767 175.510 0.199 0.000 1.144 141 N CA -1.592 51.599 53.050 0.234 0.000 0.952 141 N CB 1.318 39.947 38.487 0.236 0.000 1.081 141 N HN 0.026 nan 8.380 nan 0.000 0.480 142 P HA -0.142 nan 4.420 nan 0.000 0.219 142 P C 1.567 178.906 177.300 0.066 0.000 1.146 142 P CA 1.000 64.150 63.100 0.084 0.000 0.808 142 P CB 0.445 32.184 31.700 0.064 0.000 0.779 143 L N -2.176 119.103 121.223 0.093 0.000 2.141 143 L HA -0.112 4.228 4.340 0.000 0.000 0.209 143 L C 2.647 179.571 176.870 0.091 0.000 1.094 143 L CA 1.254 56.139 54.840 0.074 0.000 0.763 143 L CB -0.775 41.333 42.059 0.083 0.000 0.908 143 L HN -0.084 nan 8.230 nan 0.000 0.437 144 F N 0.669 120.608 119.950 -0.018 0.000 2.128 144 F HA -0.167 4.360 4.527 0.000 0.000 0.295 144 F C 2.323 178.095 175.800 -0.047 0.000 1.100 144 F CA 1.272 59.245 58.000 -0.046 0.000 1.260 144 F CB 0.059 39.045 39.000 -0.024 0.000 1.009 144 F HN -0.148 nan 8.300 nan 0.000 0.476 145 I N 0.645 121.115 120.570 -0.166 0.000 2.118 145 I HA -0.332 3.838 4.170 0.000 0.000 0.241 145 I C 2.555 178.511 176.117 -0.268 0.000 1.070 145 I CA 1.998 63.134 61.300 -0.273 0.000 1.327 145 I CB -0.656 37.292 38.000 -0.086 0.000 1.034 145 I HN 0.290 nan 8.210 nan 0.000 0.405 146 E N 0.983 121.092 120.200 -0.151 0.000 2.072 146 E HA -0.193 4.158 4.350 0.000 0.000 0.191 146 E C 2.293 178.803 176.600 -0.151 0.000 0.985 146 E CA 1.281 57.606 56.400 -0.125 0.000 0.801 146 E CB -0.268 29.393 29.700 -0.065 0.000 0.750 146 E HN 0.533 nan 8.360 nan 0.000 0.452 147 G N 1.874 110.581 108.800 -0.156 0.000 2.485 147 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 147 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 147 G C 1.570 176.350 174.900 -0.199 0.000 1.115 147 G CA 1.103 46.114 45.100 -0.147 0.000 0.751 147 G HN 0.515 nan 8.290 nan 0.000 0.567 148 I N -3.372 116.996 120.570 -0.336 0.000 3.928 148 I HA 0.509 4.679 4.170 0.000 0.000 0.335 148 I C 1.291 177.292 176.117 -0.193 0.000 1.325 148 I CA 0.352 61.495 61.300 -0.262 0.000 1.107 148 I CB 0.122 37.887 38.000 -0.393 0.000 1.014 148 I HN 0.153 nan 8.210 nan 0.000 0.400 149 G N 1.933 110.618 108.800 -0.191 0.000 2.149 149 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 149 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 149 G C -0.359 174.422 174.900 -0.199 0.000 1.018 149 G CA -0.124 44.884 45.100 -0.153 0.000 0.728 149 G HN 0.279 nan 8.290 nan 0.000 0.508 150 L N 1.243 122.311 121.223 -0.259 0.000 2.379 150 L HA 0.777 5.118 4.340 0.000 0.000 0.269 150 L C 1.375 178.141 176.870 -0.173 0.000 1.084 150 L CA 0.187 54.852 54.840 -0.292 0.000 0.802 150 L CB 1.400 43.222 42.059 -0.395 0.000 1.175 150 L HN 0.474 nan 8.230 nan 0.000 0.448 151 T N 0.231 114.707 114.554 -0.129 0.000 2.897 151 T HA 0.459 4.809 4.350 0.000 0.000 0.278 151 T C 0.332 175.002 174.700 -0.049 0.000 0.981 151 T CA -0.846 61.212 62.100 -0.071 0.000 0.973 151 T CB 0.677 69.519 68.868 -0.044 0.000 1.092 151 T HN 0.537 nan 8.240 nan 0.000 0.543 152 R N -0.271 120.213 120.500 -0.027 0.000 2.585 152 R HA 0.365 4.705 4.340 0.000 0.000 0.275 152 R C 1.434 177.736 176.300 0.002 0.000 1.018 152 R CA 1.418 57.514 56.100 -0.008 0.000 1.072 152 R CB -0.617 29.682 30.300 -0.002 0.000 0.953 152 R HN 1.259 nan 8.270 nan 0.000 0.419 153 G N 2.686 111.495 108.800 0.015 0.000 2.143 153 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 153 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 153 G C -0.336 174.586 174.900 0.036 0.000 0.991 153 G CA 0.234 45.349 45.100 0.026 0.000 0.689 153 G HN 0.621 nan 8.290 nan 0.000 0.522 154 Q N -0.068 119.750 119.800 0.031 0.000 2.372 154 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 154 Q C 0.143 176.182 176.000 0.065 0.000 0.993 154 Q CA -0.710 55.134 55.803 0.068 0.000 0.854 154 Q CB 1.573 30.331 28.738 0.033 0.000 1.231 154 Q HN 0.233 nan 8.270 nan 0.000 0.462 155 R N 3.543 124.108 120.500 0.108 0.000 2.254 155 R HA 0.319 4.659 4.340 0.000 0.000 0.318 155 R C -0.586 175.783 176.300 0.114 0.000 1.031 155 R CA -0.477 55.676 56.100 0.089 0.000 0.905 155 R CB 0.517 30.904 30.300 0.145 0.000 1.050 155 R HN 0.664 nan 8.270 nan 0.000 0.456 156 I N 5.348 125.941 120.570 0.038 0.000 2.505 156 I HA -0.066 4.104 4.170 0.000 0.000 0.287 156 I C 1.469 177.634 176.117 0.080 0.000 1.104 156 I CA -0.135 61.214 61.300 0.081 0.000 1.387 156 I CB 1.256 39.303 38.000 0.078 0.000 1.404 156 I HN 0.419 nan 8.210 nan 0.000 0.528 157 V N 5.646 125.618 119.914 0.096 0.000 2.788 157 V HA 0.220 4.340 4.120 0.000 0.000 0.251 157 V C 1.023 177.255 176.094 0.230 0.000 1.068 157 V CA 0.869 63.214 62.300 0.075 0.000 1.090 157 V CB -0.567 31.165 31.823 -0.152 0.000 0.710 157 V HN 0.965 nan 8.190 nan 0.000 0.467 158 G N -0.550 108.332 108.800 0.137 0.000 2.411 158 G HA2 0.530 4.490 3.960 0.000 0.000 0.295 158 G HA3 0.530 4.490 3.960 0.000 0.000 0.295 158 G C -1.611 173.327 174.900 0.063 0.000 1.542 158 G CA -0.748 44.442 45.100 0.151 0.000 0.814 158 G HN 0.014 nan 8.290 nan 0.000 0.557 159 I N 1.226 121.889 120.570 0.155 0.000 2.355 159 I HA 0.357 4.527 4.170 0.000 0.000 0.288 159 I C -0.196 175.998 176.117 0.128 0.000 0.999 159 I CA -0.648 60.725 61.300 0.123 0.000 1.163 159 I CB 1.654 39.783 38.000 0.215 0.000 1.316 159 I HN 0.170 nan 8.210 nan 0.000 0.454 160 L N 6.357 127.560 121.223 -0.032 0.000 2.290 160 L HA 0.347 4.687 4.340 0.000 0.000 0.284 160 L C 0.096 176.964 176.870 -0.003 0.000 1.078 160 L CA -0.290 54.554 54.840 0.008 0.000 0.815 160 L CB 0.201 42.172 42.059 -0.148 0.000 1.162 160 L HN 0.508 nan 8.230 nan 0.000 0.435 161 H N 5.009 124.060 119.070 -0.031 0.000 2.488 161 H HA 0.549 5.105 4.556 0.000 0.000 0.322 161 H C -0.708 174.542 175.328 -0.131 0.000 1.078 161 H CA -0.556 55.421 56.048 -0.120 0.000 1.260 161 H CB 1.939 31.650 29.762 -0.085 0.000 1.425 161 H HN 0.401 nan 8.280 nan 0.000 0.471 162 I N 1.801 122.183 120.570 -0.314 0.000 2.619 162 I HA 0.536 4.706 4.170 0.000 0.000 0.292 162 I C 0.319 176.050 176.117 -0.644 0.000 1.100 162 I CA -0.414 60.705 61.300 -0.301 0.000 1.043 162 I CB 2.520 40.477 38.000 -0.071 0.000 1.239 162 I HN 0.737 nan 8.210 nan 0.000 0.420 163 G N 3.086 111.597 108.800 -0.482 0.000 2.488 163 G HA2 0.458 4.419 3.960 0.000 0.000 0.301 163 G HA3 0.458 4.419 3.960 0.000 0.000 0.301 163 G C -1.912 173.036 174.900 0.080 0.000 1.339 163 G CA -0.670 44.261 45.100 -0.282 0.000 0.803 163 G HN 0.307 nan 8.290 nan 0.000 0.482 164 Y N -0.444 120.009 120.300 0.255 0.000 2.298 164 Y HA 0.616 5.166 4.550 0.000 0.000 0.329 164 Y C 0.718 176.858 175.900 0.400 0.000 1.293 164 Y CA 0.249 58.501 58.100 0.253 0.000 1.388 164 Y CB 1.038 39.522 38.460 0.040 0.000 1.309 164 Y HN 0.625 nan 8.280 nan 0.000 0.544 165 F N -2.219 117.875 119.950 0.239 0.000 2.715 165 F HA 0.566 5.093 4.527 0.000 0.000 0.318 165 F C -0.572 175.263 175.800 0.057 0.000 1.141 165 F CA -1.027 57.045 58.000 0.121 0.000 0.950 165 F CB 1.121 40.149 39.000 0.046 0.000 1.374 165 F HN 0.276 nan 8.300 nan 0.000 0.477 166 D N -0.114 120.367 120.400 0.135 0.000 2.634 166 D HA 0.160 4.800 4.640 0.000 0.000 0.262 166 D C -0.301 176.042 176.300 0.071 0.000 1.354 166 D CA 0.780 54.788 54.000 0.013 0.000 1.028 166 D CB 0.242 41.078 40.800 0.061 0.000 1.061 166 D HN 0.252 nan 8.370 nan 0.000 0.387 167 K N 1.270 121.785 120.400 0.192 0.000 2.276 167 K HA 0.499 4.819 4.320 0.000 0.000 0.285 167 K C -0.963 175.853 176.600 0.360 0.000 1.062 167 K CA -0.381 56.024 56.287 0.196 0.000 0.918 167 K CB 1.265 33.834 32.500 0.115 0.000 1.055 167 K HN 0.148 nan 8.250 nan 0.000 0.477 168 A N 6.725 129.794 122.820 0.414 0.000 2.491 168 A HA 0.246 4.566 4.320 0.000 0.000 0.261 168 A C -2.121 175.591 177.584 0.213 0.000 1.101 168 A CA -0.958 51.353 52.037 0.457 0.000 0.772 168 A CB -0.403 18.905 19.000 0.513 0.000 1.043 168 A HN 0.425 nan 8.150 nan 0.000 0.501 169 P HA 0.154 nan 4.420 nan 0.000 0.268 169 P C -0.035 177.286 177.300 0.035 0.000 1.208 169 P CA -0.146 62.977 63.100 0.039 0.000 0.777 169 P CB 0.479 32.164 31.700 -0.024 0.000 0.875 170 E N 0.759 120.970 120.200 0.018 0.000 2.384 170 E HA 0.323 4.673 4.350 0.000 0.000 0.266 170 E C 0.469 177.061 176.600 -0.015 0.000 1.012 170 E CA 0.235 56.641 56.400 0.010 0.000 0.901 170 E CB -0.000 29.703 29.700 0.006 0.000 0.967 170 E HN 0.506 nan 8.360 nan 0.000 0.435 171 G N 3.564 112.352 108.800 -0.019 0.000 2.467 171 G HA2 0.175 4.135 3.960 0.000 0.000 0.257 171 G HA3 0.175 4.135 3.960 0.000 0.000 0.257 171 G C -0.636 174.244 174.900 -0.034 0.000 1.227 171 G CA -0.534 44.541 45.100 -0.041 0.000 0.835 171 G HN 0.441 nan 8.290 nan 0.000 0.556 172 K N 1.152 121.527 120.400 -0.042 0.000 2.201 172 K HA 0.470 4.790 4.320 0.000 0.000 0.278 172 K C 0.558 177.138 176.600 -0.033 0.000 1.027 172 K CA -0.350 55.916 56.287 -0.035 0.000 0.909 172 K CB 1.676 34.154 32.500 -0.038 0.000 1.062 172 K HN 0.611 nan 8.250 nan 0.000 0.465 173 A N 3.739 126.544 122.820 -0.025 0.000 2.565 173 A HA -0.005 4.316 4.320 0.000 0.000 0.237 173 A C -0.027 177.542 177.584 -0.025 0.000 1.053 173 A CA 0.185 52.208 52.037 -0.023 0.000 0.755 173 A CB 0.188 19.178 19.000 -0.017 0.000 0.980 173 A HN 0.539 nan 8.150 nan 0.000 0.506 174 R N 1.479 121.964 120.500 -0.025 0.000 2.349 174 R HA 0.333 4.673 4.340 0.000 0.000 0.299 174 R C 0.552 176.840 176.300 -0.019 0.000 1.027 174 R CA -0.183 55.902 56.100 -0.025 0.000 0.958 174 R CB 0.994 31.277 30.300 -0.027 0.000 1.047 174 R HN 0.838 nan 8.270 nan 0.000 0.468 175 T N 2.701 117.244 114.554 -0.018 0.000 2.901 175 T HA 0.266 4.616 4.350 0.000 0.000 0.301 175 T C -2.041 172.652 174.700 -0.012 0.000 1.012 175 T CA -1.184 60.908 62.100 -0.014 0.000 1.135 175 T CB 0.391 69.251 68.868 -0.014 0.000 0.936 175 T HN 0.228 nan 8.240 nan 0.000 0.539 176 P HA 0.180 nan 4.420 nan 0.000 0.268 176 P C 0.750 178.046 177.300 -0.005 0.000 1.204 176 P CA -0.495 62.601 63.100 -0.006 0.000 0.768 176 P CB 0.384 32.081 31.700 -0.005 0.000 0.842 177 I N 3.065 123.633 120.570 -0.004 0.000 2.493 177 I HA -0.202 3.968 4.170 0.000 0.000 0.254 177 I C 1.892 178.009 176.117 -0.000 0.000 1.160 177 I CA 1.846 63.145 61.300 -0.002 0.000 1.445 177 I CB -0.863 37.137 38.000 0.001 0.000 1.086 177 I HN 0.439 nan 8.210 nan 0.000 0.433 178 T N -2.659 111.895 114.554 -0.000 0.000 2.849 178 T HA -0.212 4.139 4.350 0.000 0.000 0.270 178 T C 1.748 176.447 174.700 -0.000 0.000 1.066 178 T CA 1.593 63.694 62.100 0.001 0.000 1.130 178 T CB -0.570 68.298 68.868 0.001 0.000 0.864 178 T HN 0.447 nan 8.240 nan 0.000 0.481 179 E N 0.951 121.150 120.200 -0.002 0.000 2.208 179 E HA 0.052 4.402 4.350 0.000 0.000 0.193 179 E C 0.836 177.434 176.600 -0.003 0.000 0.988 179 E CA 0.634 57.032 56.400 -0.003 0.000 0.828 179 E CB 0.169 29.867 29.700 -0.005 0.000 0.763 179 E HN 0.637 nan 8.360 nan 0.000 0.478 183 I N 2.609 123.183 120.570 0.006 0.000 2.378 183 I HA 0.401 4.571 4.170 0.000 0.000 0.291 183 I C -0.328 175.793 176.117 0.006 0.000 0.992 183 I CA -0.848 60.456 61.300 0.007 0.000 1.154 183 I CB 1.022 39.026 38.000 0.006 0.000 1.315 183 I HN 0.331 nan 8.210 nan 0.000 0.448 184 I N 5.995 126.570 120.570 0.007 0.000 2.405 184 I HA 0.218 4.388 4.170 0.000 0.000 0.280 184 I C 0.437 176.559 176.117 0.007 0.000 1.027 184 I CA 0.170 61.474 61.300 0.007 0.000 1.161 184 I CB 1.117 39.122 38.000 0.008 0.000 1.300 184 I HN 0.547 nan 8.210 nan 0.000 0.463 185 E N 3.759 123.962 120.200 0.006 0.000 2.501 185 E HA 0.491 4.841 4.350 0.000 0.000 0.201 185 E C 0.688 177.292 176.600 0.006 0.000 1.016 185 E CA -0.318 56.086 56.400 0.006 0.000 0.920 185 E CB 0.895 30.599 29.700 0.006 0.000 1.023 185 E HN 0.774 nan 8.360 nan 0.000 0.474 186 G N 0.000 108.803 108.800 0.006 0.000 5.446 186 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 186 G CA 0.000 45.103 45.100 0.005 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925