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 2hku_1_A DATA FIRST_RESID 18 DATA SEQUENCE QTRDALFTAA TELFLEHGEG VPITQICAAA GAHPNQVTYY YGSKERLFVE DATA SEQUENCE VACAAVLRAG KRAEDDAATA ETVGDYTEKL VGSLLGPGAP SVELFTSAXL DATA SEQUENCE XTGRRSELRD LITDTLRTLH SSGEVALIRT LXRTGWQLRA GIDVESKAFW DATA SEQUENCE SAIFGLVIQK TATGESFGYS LEEAVAVIFA NLQIPETVRN T 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 18 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 18 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 19 T N 2.315 116.847 114.554 -0.037 0.000 2.812 19 T HA -0.049 4.303 4.350 0.005 0.000 0.264 19 T C 1.803 176.440 174.700 -0.106 0.000 1.042 19 T CA 1.621 63.727 62.100 0.011 0.000 1.140 19 T CB -0.359 68.609 68.868 0.165 0.000 0.870 19 T HN 0.435 nan 8.240 nan 0.000 0.445 20 R N 1.569 121.754 120.500 -0.524 0.000 2.159 20 R HA -0.234 4.109 4.340 0.005 0.000 0.249 20 R C 1.749 178.007 176.300 -0.069 0.000 1.136 20 R CA 2.451 58.217 56.100 -0.556 0.000 0.951 20 R CB -0.519 29.249 30.300 -0.888 0.000 0.876 20 R HN 0.284 nan 8.270 nan 0.000 0.440 21 D N -0.062 120.293 120.400 -0.075 0.000 2.144 21 D HA -0.099 4.544 4.640 0.005 0.000 0.200 21 D C 1.831 178.185 176.300 0.090 0.000 0.978 21 D CA 1.444 55.458 54.000 0.024 0.000 0.833 21 D CB -0.349 40.440 40.800 -0.018 0.000 0.961 21 D HN 0.488 nan 8.370 nan 0.000 0.470 22 A N 0.992 123.846 122.820 0.056 0.000 1.877 22 A HA -0.135 4.188 4.320 0.005 0.000 0.216 22 A C 2.402 180.035 177.584 0.082 0.000 1.186 22 A CA 0.914 52.988 52.037 0.062 0.000 0.620 22 A CB -0.841 18.190 19.000 0.051 0.000 0.822 22 A HN 0.183 nan 8.150 nan 0.000 0.443 23 L N -2.352 118.946 121.223 0.123 0.000 2.017 23 L HA -0.183 4.160 4.340 0.005 0.000 0.208 23 L C 2.496 179.414 176.870 0.080 0.000 1.073 23 L CA 1.715 56.633 54.840 0.129 0.000 0.745 23 L CB -0.492 41.731 42.059 0.274 0.000 0.894 23 L HN 0.483 nan 8.230 nan 0.000 0.432 24 F N 0.504 120.472 119.950 0.030 0.000 2.102 24 F HA -0.268 4.263 4.527 0.005 0.000 0.298 24 F C 2.572 178.355 175.800 -0.028 0.000 1.105 24 F CA 2.133 60.132 58.000 -0.001 0.000 1.239 24 F CB -0.327 38.711 39.000 0.062 0.000 0.991 24 F HN -0.029 nan 8.300 nan 0.000 0.474 25 T N 0.080 114.724 114.554 0.149 0.000 2.708 25 T HA -0.183 4.170 4.350 0.005 0.000 0.266 25 T C 2.166 176.836 174.700 -0.049 0.000 1.037 25 T CA 1.372 63.504 62.100 0.052 0.000 1.146 25 T CB -0.771 68.137 68.868 0.066 0.000 0.865 25 T HN 0.343 nan 8.240 nan 0.000 0.435 26 A N 1.466 124.248 122.820 -0.062 0.000 1.873 26 A HA 0.194 4.517 4.320 0.005 0.000 0.215 26 A C 2.670 180.121 177.584 -0.221 0.000 1.186 26 A CA 1.821 53.795 52.037 -0.106 0.000 0.616 26 A CB -1.209 17.740 19.000 -0.085 0.000 0.823 26 A HN 0.494 nan 8.150 nan 0.000 0.442 27 A N -0.788 121.849 122.820 -0.305 0.000 1.892 27 A HA -0.154 4.169 4.320 0.005 0.000 0.218 27 A C 2.327 179.640 177.584 -0.451 0.000 1.188 27 A CA 2.544 54.241 52.037 -0.566 0.000 0.631 27 A CB -1.471 17.233 19.000 -0.493 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.447 28 T N -0.651 113.713 114.554 -0.317 0.000 2.652 28 T HA -0.182 4.171 4.350 0.005 0.000 0.267 28 T C 1.884 176.521 174.700 -0.105 0.000 1.039 28 T CA 1.599 63.578 62.100 -0.201 0.000 1.153 28 T CB -0.274 68.486 68.868 -0.181 0.000 0.863 28 T HN 0.669 nan 8.240 nan 0.000 0.428 29 E N 0.330 120.467 120.200 -0.105 0.000 2.051 29 E HA -0.097 4.256 4.350 0.005 0.000 0.192 29 E C 2.210 178.776 176.600 -0.057 0.000 0.991 29 E CA 0.912 57.274 56.400 -0.063 0.000 0.799 29 E CB -0.146 29.524 29.700 -0.051 0.000 0.748 29 E HN 0.415 nan 8.360 nan 0.000 0.449 30 L N -0.145 121.011 121.223 -0.111 0.000 2.072 30 L HA -0.133 4.210 4.340 0.005 0.000 0.205 30 L C 2.359 179.255 176.870 0.043 0.000 1.079 30 L CA 0.623 55.424 54.840 -0.064 0.000 0.752 30 L CB -0.320 41.630 42.059 -0.183 0.000 0.906 30 L HN 0.158 nan 8.230 nan 0.000 0.436 31 F N 0.080 120.047 119.950 0.028 0.000 2.134 31 F HA -0.205 4.325 4.527 0.005 0.000 0.299 31 F C 2.330 178.148 175.800 0.029 0.000 1.097 31 F CA 1.072 59.117 58.000 0.076 0.000 1.264 31 F CB -0.973 38.055 39.000 0.046 0.000 1.001 31 F HN -0.046 nan 8.300 nan 0.000 0.479 32 L N -0.469 120.842 121.223 0.147 0.000 2.131 32 L HA -0.212 4.131 4.340 0.005 0.000 0.210 32 L C 2.430 179.298 176.870 -0.004 0.000 1.092 32 L CA 1.598 56.469 54.840 0.053 0.000 0.759 32 L CB -0.458 41.606 42.059 0.009 0.000 0.903 32 L HN 0.201 nan 8.230 nan 0.000 0.435 33 E N -1.173 118.983 120.200 -0.072 0.000 2.060 33 E HA -0.135 4.218 4.350 0.005 0.000 0.189 33 E C 1.657 178.009 176.600 -0.413 0.000 0.974 33 E CA 0.719 56.942 56.400 -0.295 0.000 0.808 33 E CB 0.283 29.728 29.700 -0.425 0.000 0.768 33 E HN 0.515 nan 8.360 nan 0.000 0.453 34 H N -1.163 117.967 119.070 0.101 0.000 2.986 34 H HA 0.296 4.855 4.556 0.004 0.000 0.267 34 H C 0.805 176.209 175.328 0.127 0.000 1.072 34 H CA 0.631 56.736 56.048 0.094 0.000 1.202 34 H CB 1.439 31.242 29.762 0.069 0.000 1.535 34 H HN 0.303 nan 8.280 nan 0.000 0.522 35 G N 1.337 110.308 108.800 0.285 0.000 2.698 35 G HA2 -0.262 3.701 3.960 0.005 0.000 0.225 35 G HA3 -0.262 3.701 3.960 0.005 0.000 0.225 35 G C 0.628 175.694 174.900 0.277 0.000 1.345 35 G CA 0.051 45.303 45.100 0.255 0.000 0.871 35 G HN 0.270 nan 8.290 nan 0.000 0.540 36 E N 0.114 120.254 120.200 -0.101 0.000 2.265 36 E HA -0.096 4.257 4.350 0.005 0.000 0.196 36 E C 2.508 179.017 176.600 -0.151 0.000 0.996 36 E CA 1.535 57.592 56.400 -0.572 0.000 0.832 36 E CB -0.672 28.261 29.700 -1.277 0.000 0.756 36 E HN 0.828 nan 8.360 nan 0.000 0.491 37 G N 0.744 109.522 108.800 -0.037 0.000 2.559 37 G HA2 -0.118 3.845 3.960 0.005 0.000 0.216 37 G HA3 -0.118 3.845 3.960 0.005 0.000 0.216 37 G C 0.777 175.723 174.900 0.078 0.000 1.126 37 G CA 0.004 45.109 45.100 0.008 0.000 0.778 37 G HN 0.082 nan 8.290 nan 0.000 0.543 38 V N 2.773 122.791 119.914 0.173 0.000 2.621 38 V HA 0.015 4.138 4.120 0.005 0.000 0.300 38 V C -1.622 174.527 176.094 0.091 0.000 1.031 38 V CA -0.797 61.578 62.300 0.125 0.000 1.210 38 V CB 0.491 32.391 31.823 0.128 0.000 0.864 38 V HN 0.145 nan 8.190 nan 0.000 0.477 39 P HA 0.097 nan 4.420 nan 0.000 0.268 39 P C 0.911 178.215 177.300 0.007 0.000 1.205 39 P CA -0.336 62.775 63.100 0.018 0.000 0.771 39 P CB 0.609 32.305 31.700 -0.006 0.000 0.858 40 I N 3.168 123.754 120.570 0.027 0.000 2.185 40 I HA -0.298 3.875 4.170 0.005 0.000 0.246 40 I C 2.020 178.128 176.117 -0.016 0.000 1.088 40 I CA 2.461 63.770 61.300 0.015 0.000 1.347 40 I CB -1.128 36.901 38.000 0.049 0.000 1.041 40 I HN 0.474 nan 8.210 nan 0.000 0.415 41 T N -2.313 112.229 114.554 -0.020 0.000 2.803 41 T HA -0.283 4.069 4.350 0.005 0.000 0.269 41 T C 1.871 176.547 174.700 -0.041 0.000 1.052 41 T CA 1.723 63.801 62.100 -0.036 0.000 1.136 41 T CB -0.567 68.279 68.868 -0.037 0.000 0.864 41 T HN 0.539 nan 8.240 nan 0.000 0.467 42 Q N 0.168 119.941 119.800 -0.045 0.000 2.137 42 Q HA 0.118 4.460 4.340 0.005 0.000 0.198 42 Q C 2.299 178.258 176.000 -0.069 0.000 0.960 42 Q CA 0.871 56.643 55.803 -0.053 0.000 0.847 42 Q CB -0.220 28.484 28.738 -0.056 0.000 0.915 42 Q HN 0.621 nan 8.270 nan 0.000 0.448 43 I N -0.342 120.170 120.570 -0.096 0.000 2.179 43 I HA -0.352 3.821 4.170 0.005 0.000 0.242 43 I C 2.306 178.388 176.117 -0.059 0.000 1.088 43 I CA 0.741 61.966 61.300 -0.125 0.000 1.357 43 I CB -0.194 37.684 38.000 -0.203 0.000 1.051 43 I HN 0.343 nan 8.210 nan 0.000 0.409 44 C N 0.547 119.829 119.300 -0.031 0.000 2.429 44 C HA -0.119 4.344 4.460 0.005 0.000 0.277 44 C C 3.181 178.167 174.990 -0.007 0.000 1.262 44 C CA 0.840 59.858 59.018 -0.001 0.000 1.733 44 C CB -1.255 26.480 27.740 -0.007 0.000 2.010 44 C HN 0.599 nan 8.230 nan 0.000 0.483 45 A N 0.737 123.543 122.820 -0.023 0.000 1.877 45 A HA 0.009 4.332 4.320 0.005 0.000 0.216 45 A C 2.395 179.971 177.584 -0.013 0.000 1.186 45 A CA 2.228 54.254 52.037 -0.019 0.000 0.620 45 A CB -1.054 17.930 19.000 -0.025 0.000 0.822 45 A HN 0.583 nan 8.150 nan 0.000 0.443 46 A N -0.371 122.435 122.820 -0.023 0.000 1.940 46 A HA 0.128 4.450 4.320 0.005 0.000 0.219 46 A C 2.327 179.906 177.584 -0.008 0.000 1.176 46 A CA 2.163 54.187 52.037 -0.022 0.000 0.631 46 A CB -0.818 18.157 19.000 -0.043 0.000 0.814 46 A HN 1.178 nan 8.150 nan 0.000 0.446 47 A N -1.854 120.966 122.820 -0.000 0.000 2.251 47 A HA 0.421 4.744 4.320 0.005 0.000 0.209 47 A C 1.762 179.367 177.584 0.036 0.000 1.187 47 A CA 1.131 53.181 52.037 0.021 0.000 0.823 47 A CB -0.970 18.053 19.000 0.038 0.000 0.846 47 A HN 1.917 nan 8.150 nan 0.000 0.486 48 G N -1.398 107.420 108.800 0.030 0.000 2.249 48 G HA2 0.073 4.036 3.960 0.005 0.000 0.273 48 G HA3 0.073 4.036 3.960 0.005 0.000 0.273 48 G C 0.296 175.234 174.900 0.065 0.000 1.036 48 G CA 0.635 45.759 45.100 0.040 0.000 0.824 48 G HN 1.582 nan 8.290 nan 0.000 0.504 49 A N -0.434 122.430 122.820 0.074 0.000 2.337 49 A HA 0.748 5.071 4.320 0.005 0.000 0.331 49 A C 0.076 177.734 177.584 0.122 0.000 1.137 49 A CA -0.565 51.544 52.037 0.121 0.000 0.807 49 A CB 0.972 20.060 19.000 0.147 0.000 1.250 49 A HN 0.650 nan 8.150 nan 0.000 0.468 50 H N 1.689 120.801 119.070 0.071 0.000 2.548 50 H HA 0.241 4.801 4.556 0.006 0.000 0.331 50 H C -1.901 173.469 175.328 0.070 0.000 1.093 50 H CA -1.565 54.515 56.048 0.052 0.000 1.367 50 H CB 1.610 31.392 29.762 0.032 0.000 1.455 50 H HN 0.272 nan 8.280 nan 0.000 0.519 51 P HA -0.194 nan 4.420 nan 0.000 0.218 51 P C 1.094 178.518 177.300 0.207 0.000 1.147 51 P CA 1.159 64.269 63.100 0.017 0.000 0.827 51 P CB 0.383 32.022 31.700 -0.103 0.000 0.778 52 N N -0.658 118.321 118.700 0.465 0.000 2.205 52 N HA -0.162 4.581 4.740 0.005 0.000 0.186 52 N C 1.636 177.257 175.510 0.185 0.000 1.015 52 N CA 1.100 54.310 53.050 0.268 0.000 0.862 52 N CB -0.460 38.094 38.487 0.113 0.000 0.986 52 N HN 0.423 nan 8.380 nan 0.000 0.429 53 Q N 0.073 120.017 119.800 0.240 0.000 2.230 53 Q HA -0.001 4.342 4.340 0.005 0.000 0.202 53 Q C 2.031 178.274 176.000 0.404 0.000 0.963 53 Q CA 0.689 56.671 55.803 0.300 0.000 0.866 53 Q CB 0.087 29.059 28.738 0.390 0.000 0.931 53 Q HN 0.169 nan 8.270 nan 0.000 0.452 54 V N 1.315 121.442 119.914 0.355 0.000 2.295 54 V HA -0.280 3.843 4.120 0.005 0.000 0.246 54 V C 2.718 179.026 176.094 0.357 0.000 1.049 54 V CA 2.293 64.834 62.300 0.402 0.000 1.024 54 V CB -1.210 30.775 31.823 0.269 0.000 0.648 54 V HN 0.601 nan 8.190 nan 0.000 0.447 55 T N -2.192 112.507 114.554 0.241 0.000 2.821 55 T HA -0.256 4.097 4.350 0.005 0.000 0.267 55 T C 1.892 176.688 174.700 0.159 0.000 1.046 55 T CA 1.662 63.873 62.100 0.185 0.000 1.139 55 T CB -0.546 68.403 68.868 0.134 0.000 0.871 55 T HN 0.419 nan 8.240 nan 0.000 0.454 56 Y N 1.477 121.744 120.300 -0.055 0.000 2.070 56 Y HA -0.094 4.457 4.550 0.001 0.000 0.280 56 Y C 2.075 177.774 175.900 -0.336 0.000 1.148 56 Y CA 1.006 58.953 58.100 -0.257 0.000 1.125 56 Y CB -0.818 37.358 38.460 -0.473 0.000 0.975 56 Y HN 0.272 nan 8.280 nan 0.000 0.492 57 Y N -2.544 117.712 120.300 -0.073 0.000 2.457 57 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 57 Y C 1.041 176.512 175.900 -0.716 0.000 1.125 57 Y CA 1.111 58.911 58.100 -0.500 0.000 1.254 57 Y CB -0.297 37.824 38.460 -0.566 0.000 1.012 57 Y HN 0.206 nan 8.280 nan 0.000 0.555 58 Y N -3.054 117.354 120.300 0.179 0.000 2.515 58 Y HA 0.396 4.950 4.550 0.007 0.000 0.267 58 Y C 1.946 177.909 175.900 0.106 0.000 1.058 58 Y CA -0.032 58.159 58.100 0.153 0.000 1.231 58 Y CB 0.729 39.306 38.460 0.195 0.000 1.350 58 Y HN -0.035 nan 8.280 nan 0.000 0.554 59 G N 1.107 110.027 108.800 0.200 0.000 2.267 59 G HA2 -0.249 3.714 3.960 0.005 0.000 0.257 59 G HA3 -0.249 3.714 3.960 0.005 0.000 0.257 59 G C 0.274 175.260 174.900 0.143 0.000 0.998 59 G CA 0.630 45.811 45.100 0.135 0.000 0.620 59 G HN 0.982 nan 8.290 nan 0.000 0.529 60 S N -2.286 113.527 115.700 0.188 0.000 2.686 60 S HA 0.530 5.002 4.470 0.005 0.000 0.273 60 S C 0.317 175.014 174.600 0.161 0.000 1.060 60 S CA 0.505 58.793 58.200 0.146 0.000 0.845 60 S CB 0.979 64.241 63.200 0.103 0.000 1.086 60 S HN 0.483 nan 8.310 nan 0.000 0.461 61 K N 0.461 120.936 120.400 0.125 0.000 2.057 61 K HA -0.123 4.200 4.320 0.005 0.000 0.207 61 K C 1.422 178.096 176.600 0.123 0.000 1.049 61 K CA 2.164 58.532 56.287 0.134 0.000 0.931 61 K CB -0.341 32.224 32.500 0.109 0.000 0.714 61 K HN 0.645 nan 8.250 nan 0.000 0.440 62 E N 0.111 120.357 120.200 0.076 0.000 2.110 62 E HA -0.168 4.185 4.350 0.005 0.000 0.193 62 E C 1.949 178.617 176.600 0.113 0.000 0.988 62 E CA 1.151 57.584 56.400 0.056 0.000 0.804 62 E CB -0.065 29.646 29.700 0.019 0.000 0.745 62 E HN 0.240 nan 8.360 nan 0.000 0.458 63 R N 0.176 120.750 120.500 0.125 0.000 2.075 63 R HA -0.100 4.243 4.340 0.005 0.000 0.232 63 R C 2.159 178.552 176.300 0.154 0.000 1.126 63 R CA 0.838 57.030 56.100 0.153 0.000 0.963 63 R CB -0.360 30.053 30.300 0.189 0.000 0.858 63 R HN 0.191 nan 8.270 nan 0.000 0.435 64 L N 0.541 121.824 121.223 0.100 0.000 2.013 64 L HA -0.198 4.144 4.340 0.005 0.000 0.212 64 L C 1.967 178.838 176.870 0.002 0.000 1.073 64 L CA 1.844 56.609 54.840 -0.125 0.000 0.753 64 L CB -0.872 41.039 42.059 -0.247 0.000 0.890 64 L HN 0.246 nan 8.230 nan 0.000 0.432 65 F N -0.829 119.057 119.950 -0.106 0.000 2.075 65 F HA -0.204 4.325 4.527 0.004 0.000 0.297 65 F C 2.248 177.921 175.800 -0.212 0.000 1.113 65 F CA 2.079 59.852 58.000 -0.379 0.000 1.218 65 F CB -0.604 38.047 39.000 -0.582 0.000 0.984 65 F HN -0.073 nan 8.300 nan 0.000 0.472 66 V N 0.429 120.341 119.914 -0.004 0.000 2.343 66 V HA -0.285 3.838 4.120 0.005 0.000 0.247 66 V C 2.289 178.362 176.094 -0.034 0.000 1.051 66 V CA 2.260 64.536 62.300 -0.041 0.000 1.036 66 V CB -0.742 31.122 31.823 0.068 0.000 0.654 66 V HN 0.357 nan 8.190 nan 0.000 0.451 67 E N -0.111 120.121 120.200 0.052 0.000 2.051 67 E HA -0.181 4.172 4.350 0.005 0.000 0.192 67 E C 2.300 178.985 176.600 0.143 0.000 0.991 67 E CA 1.509 58.012 56.400 0.172 0.000 0.799 67 E CB -0.241 29.680 29.700 0.369 0.000 0.748 67 E HN 0.437 nan 8.360 nan 0.000 0.449 68 V N 1.411 121.247 119.914 -0.130 0.000 2.324 68 V HA -0.322 3.801 4.120 0.005 0.000 0.250 68 V C 2.303 178.259 176.094 -0.231 0.000 1.060 68 V CA 2.000 64.062 62.300 -0.397 0.000 1.042 68 V CB -0.702 30.850 31.823 -0.452 0.000 0.650 68 V HN 0.334 nan 8.190 nan 0.000 0.450 69 A N -1.218 121.411 122.820 -0.319 0.000 1.873 69 A HA -0.226 4.097 4.320 0.005 0.000 0.215 69 A C 2.379 179.938 177.584 -0.041 0.000 1.186 69 A CA 2.001 53.891 52.037 -0.246 0.000 0.616 69 A CB -1.086 17.677 19.000 -0.395 0.000 0.823 69 A HN 0.584 nan 8.150 nan 0.000 0.442 70 C N -0.889 118.414 119.300 0.005 0.000 2.413 70 C HA -0.036 4.427 4.460 0.005 0.000 0.278 70 C C 3.338 178.257 174.990 -0.118 0.000 1.224 70 C CA 1.030 59.995 59.018 -0.087 0.000 1.732 70 C CB -1.430 26.315 27.740 0.008 0.000 2.050 70 C HN 0.705 nan 8.230 nan 0.000 0.463 71 A N 0.566 123.402 122.820 0.026 0.000 1.917 71 A HA -0.055 4.268 4.320 0.005 0.000 0.219 71 A C 2.365 179.964 177.584 0.025 0.000 1.182 71 A CA 2.524 54.608 52.037 0.079 0.000 0.633 71 A CB -1.055 18.134 19.000 0.314 0.000 0.819 71 A HN 0.645 nan 8.150 nan 0.000 0.448 72 A N -0.895 121.925 122.820 0.001 0.000 1.865 72 A HA -0.088 4.235 4.320 0.005 0.000 0.217 72 A C 2.367 179.927 177.584 -0.040 0.000 1.191 72 A CA 2.007 54.034 52.037 -0.017 0.000 0.623 72 A CB -1.196 17.783 19.000 -0.034 0.000 0.826 72 A HN 0.815 nan 8.150 nan 0.000 0.444 73 V N -0.048 119.797 119.914 -0.116 0.000 2.427 73 V HA -0.166 3.957 4.120 0.005 0.000 0.248 73 V C 2.409 178.403 176.094 -0.166 0.000 1.051 73 V CA 1.864 64.072 62.300 -0.153 0.000 1.048 73 V CB -0.425 31.157 31.823 -0.403 0.000 0.666 73 V HN 0.574 nan 8.190 nan 0.000 0.456 74 L N -0.521 120.575 121.223 -0.212 0.000 2.046 74 L HA -0.182 4.160 4.340 0.005 0.000 0.208 74 L C 2.845 179.684 176.870 -0.051 0.000 1.077 74 L CA 1.953 56.703 54.840 -0.150 0.000 0.747 74 L CB -0.609 41.365 42.059 -0.141 0.000 0.896 74 L HN 0.259 nan 8.230 nan 0.000 0.432 75 R N -0.247 120.236 120.500 -0.028 0.000 2.066 75 R HA -0.112 4.231 4.340 0.005 0.000 0.232 75 R C 2.441 178.754 176.300 0.022 0.000 1.131 75 R CA 1.260 57.362 56.100 0.004 0.000 0.955 75 R CB -0.546 29.764 30.300 0.017 0.000 0.851 75 R HN 0.340 nan 8.270 nan 0.000 0.432 76 A N 1.018 123.858 122.820 0.033 0.000 1.892 76 A HA -0.168 4.155 4.320 0.005 0.000 0.218 76 A C 2.406 180.055 177.584 0.109 0.000 1.188 76 A CA 2.074 54.152 52.037 0.069 0.000 0.631 76 A CB -1.320 17.735 19.000 0.092 0.000 0.822 76 A HN 0.498 nan 8.150 nan 0.000 0.447 77 G N -0.787 108.105 108.800 0.154 0.000 2.418 77 G HA2 -0.261 3.701 3.960 0.005 0.000 0.217 77 G HA3 -0.261 3.701 3.960 0.005 0.000 0.217 77 G C 1.659 176.633 174.900 0.123 0.000 1.158 77 G CA 1.206 46.452 45.100 0.242 0.000 0.771 77 G HN 0.585 nan 8.290 nan 0.000 0.545 78 K N 0.323 120.760 120.400 0.063 0.000 2.057 78 K HA -0.117 4.206 4.320 0.005 0.000 0.206 78 K C 2.580 179.189 176.600 0.016 0.000 1.050 78 K CA 1.228 57.534 56.287 0.032 0.000 0.935 78 K CB -0.101 32.407 32.500 0.014 0.000 0.715 78 K HN 0.168 nan 8.250 nan 0.000 0.439 79 R N 0.979 121.490 120.500 0.018 0.000 2.091 79 R HA -0.099 4.244 4.340 0.005 0.000 0.238 79 R C 1.885 178.177 176.300 -0.014 0.000 1.136 79 R CA 1.915 58.018 56.100 0.004 0.000 0.959 79 R CB -0.806 29.501 30.300 0.012 0.000 0.856 79 R HN 0.273 nan 8.270 nan 0.000 0.437 80 A N 0.638 123.454 122.820 -0.006 0.000 1.877 80 A HA -0.162 4.161 4.320 0.005 0.000 0.216 80 A C 2.036 179.549 177.584 -0.118 0.000 1.186 80 A CA 1.747 53.756 52.037 -0.047 0.000 0.620 80 A CB -0.580 18.411 19.000 -0.015 0.000 0.822 80 A HN 0.572 nan 8.150 nan 0.000 0.443 81 E N -0.398 119.749 120.200 -0.088 0.000 2.153 81 E HA -0.184 4.169 4.350 0.005 0.000 0.194 81 E C 1.390 177.923 176.600 -0.110 0.000 0.988 81 E CA 1.117 57.441 56.400 -0.126 0.000 0.811 81 E CB -0.155 29.528 29.700 -0.029 0.000 0.746 81 E HN 0.527 nan 8.360 nan 0.000 0.466 82 D N 0.690 121.053 120.400 -0.062 0.000 2.103 82 D HA -0.108 4.535 4.640 0.005 0.000 0.199 82 D C 1.463 177.731 176.300 -0.054 0.000 0.978 82 D CA 0.935 54.913 54.000 -0.037 0.000 0.829 82 D CB -0.195 40.594 40.800 -0.018 0.000 0.981 82 D HN 0.051 nan 8.370 nan 0.000 0.464 83 D N 0.244 120.602 120.400 -0.071 0.000 2.178 83 D HA -0.049 4.594 4.640 0.005 0.000 0.202 83 D C 1.877 178.108 176.300 -0.115 0.000 0.974 83 D CA 0.955 54.913 54.000 -0.071 0.000 0.841 83 D CB -0.222 40.545 40.800 -0.054 0.000 0.953 83 D HN 0.131 nan 8.370 nan 0.000 0.478 84 A N 0.833 123.514 122.820 -0.232 0.000 1.930 84 A HA 0.054 4.376 4.320 0.005 0.000 0.217 84 A C 2.251 179.699 177.584 -0.227 0.000 1.175 84 A CA 1.636 53.414 52.037 -0.432 0.000 0.627 84 A CB -0.609 17.752 19.000 -1.065 0.000 0.815 84 A HN 0.209 nan 8.150 nan 0.000 0.443 85 A N -0.224 122.552 122.820 -0.074 0.000 2.125 85 A HA -0.033 4.290 4.320 0.005 0.000 0.219 85 A C 1.990 179.623 177.584 0.081 0.000 1.156 85 A CA 1.928 54.037 52.037 0.120 0.000 0.671 85 A CB -1.058 17.994 19.000 0.088 0.000 0.794 85 A HN 0.801 nan 8.150 nan 0.000 0.459 86 T N -2.940 111.632 114.554 0.030 0.000 3.284 86 T HA 0.631 4.984 4.350 0.005 0.000 0.249 86 T C 0.000 174.718 174.700 0.031 0.000 0.944 86 T CA 0.475 62.590 62.100 0.026 0.000 0.919 86 T CB -0.838 68.035 68.868 0.007 0.000 1.089 86 T HN 1.281 nan 8.240 nan 0.000 0.576 87 A N 0.370 123.225 122.820 0.059 0.000 2.569 87 A HA 0.498 4.821 4.320 0.005 0.000 0.292 87 A C -0.746 176.897 177.584 0.099 0.000 1.032 87 A CA -1.028 51.049 52.037 0.066 0.000 0.669 87 A CB 0.498 19.523 19.000 0.041 0.000 1.290 87 A HN 0.280 nan 8.150 nan 0.000 0.422 88 E N 1.334 121.577 120.200 0.071 0.000 2.975 88 E HA 0.056 4.409 4.350 0.005 0.000 0.269 88 E C 0.784 177.414 176.600 0.049 0.000 0.905 88 E CA 1.486 57.916 56.400 0.050 0.000 0.967 88 E CB 0.283 29.998 29.700 0.024 0.000 0.925 88 E HN 0.824 nan 8.360 nan 0.000 0.507 89 T N -1.104 113.481 114.554 0.052 0.000 2.910 89 T HA 0.238 4.591 4.350 0.005 0.000 0.279 89 T C 1.302 176.044 174.700 0.071 0.000 0.989 89 T CA -0.719 61.408 62.100 0.044 0.000 0.968 89 T CB 1.169 70.056 68.868 0.031 0.000 1.135 89 T HN 0.125 nan 8.240 nan 0.000 0.562 90 V N 1.526 121.460 119.914 0.033 0.000 2.295 90 V HA 0.018 4.141 4.120 0.005 0.000 0.246 90 V C 2.943 179.102 176.094 0.109 0.000 1.049 90 V CA 2.541 64.853 62.300 0.021 0.000 1.024 90 V CB -1.465 30.327 31.823 -0.052 0.000 0.648 90 V HN 1.090 nan 8.190 nan 0.000 0.447 91 G N -1.080 107.781 108.800 0.102 0.000 2.469 91 G HA2 -0.311 3.651 3.960 0.005 0.000 0.220 91 G HA3 -0.311 3.651 3.960 0.005 0.000 0.220 91 G C 1.433 176.442 174.900 0.181 0.000 1.136 91 G CA 1.059 46.250 45.100 0.151 0.000 0.759 91 G HN 0.506 nan 8.290 nan 0.000 0.562 92 D N -1.204 119.273 120.400 0.130 0.000 2.234 92 D HA -0.053 4.590 4.640 0.005 0.000 0.205 92 D C 1.822 178.209 176.300 0.145 0.000 0.962 92 D CA 0.241 54.309 54.000 0.114 0.000 0.855 92 D CB 0.128 40.974 40.800 0.077 0.000 0.951 92 D HN 0.427 nan 8.370 nan 0.000 0.500 93 Y N 1.438 121.750 120.300 0.019 0.000 2.163 93 Y HA -0.209 4.344 4.550 0.005 0.000 0.288 93 Y C 2.324 178.210 175.900 -0.023 0.000 1.136 93 Y CA 2.103 60.194 58.100 -0.014 0.000 1.147 93 Y CB -0.442 37.993 38.460 -0.042 0.000 0.987 93 Y HN -0.142 nan 8.280 nan 0.000 0.509 94 T N 0.296 115.005 114.554 0.258 0.000 2.720 94 T HA -0.216 4.136 4.350 0.005 0.000 0.268 94 T C 1.548 176.313 174.700 0.109 0.000 1.037 94 T CA 1.895 64.047 62.100 0.087 0.000 1.144 94 T CB -0.290 68.597 68.868 0.031 0.000 0.864 94 T HN 0.466 nan 8.240 nan 0.000 0.444 95 E N 0.637 121.022 120.200 0.308 0.000 2.072 95 E HA -0.064 4.289 4.350 0.005 0.000 0.191 95 E C 2.370 179.034 176.600 0.107 0.000 0.985 95 E CA 0.876 57.458 56.400 0.303 0.000 0.801 95 E CB -0.003 29.814 29.700 0.195 0.000 0.750 95 E HN 0.400 nan 8.360 nan 0.000 0.452 96 K N 0.558 120.974 120.400 0.027 0.000 2.025 96 K HA -0.099 4.223 4.320 0.005 0.000 0.207 96 K C 2.205 178.746 176.600 -0.099 0.000 1.049 96 K CA 0.750 57.012 56.287 -0.043 0.000 0.933 96 K CB -0.116 32.335 32.500 -0.082 0.000 0.714 96 K HN 0.083 nan 8.250 nan 0.000 0.438 97 L N 0.667 121.777 121.223 -0.188 0.000 1.994 97 L HA -0.204 4.139 4.340 0.005 0.000 0.208 97 L C 2.066 178.887 176.870 -0.081 0.000 1.071 97 L CA 1.207 55.918 54.840 -0.214 0.000 0.745 97 L CB -0.122 41.709 42.059 -0.380 0.000 0.892 97 L HN -0.005 nan 8.230 nan 0.000 0.431 98 V N -0.056 119.832 119.914 -0.043 0.000 2.307 98 V HA -0.196 3.927 4.120 0.005 0.000 0.245 98 V C 2.649 178.741 176.094 -0.004 0.000 1.045 98 V CA 1.792 64.085 62.300 -0.012 0.000 1.024 98 V CB -1.465 30.331 31.823 -0.045 0.000 0.651 98 V HN 0.649 nan 8.190 nan 0.000 0.449 99 G N -1.001 107.816 108.800 0.027 0.000 2.469 99 G HA2 -0.322 3.641 3.960 0.005 0.000 0.220 99 G HA3 -0.322 3.641 3.960 0.005 0.000 0.220 99 G C 1.920 176.824 174.900 0.007 0.000 1.136 99 G CA 1.419 46.535 45.100 0.027 0.000 0.759 99 G HN 0.483 nan 8.290 nan 0.000 0.562 100 S N -0.160 115.535 115.700 -0.009 0.000 2.345 100 S HA 0.023 4.496 4.470 0.005 0.000 0.220 100 S C 2.442 177.046 174.600 0.006 0.000 1.031 100 S CA 0.971 59.167 58.200 -0.006 0.000 0.996 100 S CB -0.287 62.901 63.200 -0.021 0.000 0.882 100 S HN 0.336 nan 8.310 nan 0.000 0.445 101 L N 0.982 122.202 121.223 -0.004 0.000 2.046 101 L HA -0.071 4.272 4.340 0.005 0.000 0.208 101 L C 2.242 179.112 176.870 0.001 0.000 1.077 101 L CA 1.116 55.956 54.840 0.001 0.000 0.747 101 L CB -0.442 41.574 42.059 -0.072 0.000 0.896 101 L HN 0.347 nan 8.230 nan 0.000 0.432 102 L N -1.369 119.846 121.223 -0.015 0.000 2.341 102 L HA 0.048 4.391 4.340 0.005 0.000 0.214 102 L C 2.048 178.932 176.870 0.022 0.000 1.115 102 L CA 0.603 55.444 54.840 0.001 0.000 0.820 102 L CB -0.549 41.508 42.059 -0.003 0.000 0.944 102 L HN 0.258 nan 8.230 nan 0.000 0.452 103 G N 0.404 109.217 108.800 0.021 0.000 2.543 103 G HA2 0.067 4.030 3.960 0.005 0.000 0.221 103 G HA3 0.067 4.030 3.960 0.005 0.000 0.221 103 G C -1.232 173.683 174.900 0.024 0.000 1.902 103 G CA 0.237 45.351 45.100 0.024 0.000 0.838 103 G HN 0.061 nan 8.290 nan 0.000 0.650 104 P HA 0.039 nan 4.420 nan 0.000 0.222 104 P C 1.575 178.892 177.300 0.028 0.000 1.147 104 P CA 1.596 64.708 63.100 0.020 0.000 0.790 104 P CB -0.245 31.463 31.700 0.015 0.000 0.780 105 G N -0.372 108.449 108.800 0.035 0.000 2.985 105 G HA2 0.142 4.104 3.960 0.005 0.000 0.209 105 G HA3 0.142 4.104 3.960 0.005 0.000 0.209 105 G C 1.542 176.483 174.900 0.070 0.000 1.165 105 G CA 0.537 45.669 45.100 0.054 0.000 0.776 105 G HN 0.313 nan 8.290 nan 0.000 0.541 106 A N 1.931 124.785 122.820 0.057 0.000 1.873 106 A HA 0.090 4.413 4.320 0.005 0.000 0.215 106 A C 0.627 178.254 177.584 0.072 0.000 1.186 106 A CA 1.452 53.529 52.037 0.068 0.000 0.616 106 A CB -0.959 18.072 19.000 0.051 0.000 0.823 106 A HN 0.316 nan 8.150 nan 0.000 0.442 107 P HA -0.103 nan 4.420 nan 0.000 0.218 107 P C 1.660 178.993 177.300 0.055 0.000 1.148 107 P CA 1.753 64.880 63.100 0.045 0.000 0.822 107 P CB -0.071 31.643 31.700 0.024 0.000 0.784 108 S N -0.806 114.930 115.700 0.059 0.000 2.355 108 S HA -0.105 4.368 4.470 0.005 0.000 0.222 108 S C 1.994 176.664 174.600 0.117 0.000 1.031 108 S CA 1.263 59.500 58.200 0.062 0.000 0.993 108 S CB -1.227 62.004 63.200 0.051 0.000 0.859 108 S HN -0.038 nan 8.310 nan 0.000 0.453 109 V N 2.030 122.049 119.914 0.175 0.000 2.287 109 V HA -0.216 3.907 4.120 0.005 0.000 0.248 109 V C 2.510 178.746 176.094 0.237 0.000 1.053 109 V CA 2.107 64.586 62.300 0.299 0.000 1.027 109 V CB -0.670 31.362 31.823 0.348 0.000 0.646 109 V HN 0.563 nan 8.190 nan 0.000 0.447 110 E N -0.038 120.250 120.200 0.148 0.000 2.077 110 E HA -0.262 4.090 4.350 0.005 0.000 0.193 110 E C 2.221 178.862 176.600 0.068 0.000 0.989 110 E CA 1.424 57.880 56.400 0.093 0.000 0.800 110 E CB -0.168 29.573 29.700 0.068 0.000 0.746 110 E HN 0.419 nan 8.360 nan 0.000 0.452 111 L N 0.524 121.786 121.223 0.066 0.000 2.043 111 L HA -0.171 4.172 4.340 0.005 0.000 0.212 111 L C 2.166 179.038 176.870 0.004 0.000 1.075 111 L CA 1.717 56.571 54.840 0.023 0.000 0.752 111 L CB -0.713 41.313 42.059 -0.056 0.000 0.891 111 L HN 0.280 nan 8.230 nan 0.000 0.432 112 F N -0.083 119.795 119.950 -0.120 0.000 2.206 112 F HA -0.148 4.382 4.527 0.005 0.000 0.298 112 F C 2.634 178.323 175.800 -0.185 0.000 1.090 112 F CA 1.674 59.574 58.000 -0.165 0.000 1.323 112 F CB -0.943 37.974 39.000 -0.138 0.000 1.028 112 F HN 0.304 nan 8.300 nan 0.000 0.492 113 T N -2.308 112.106 114.554 -0.233 0.000 2.699 113 T HA -0.206 4.147 4.350 0.005 0.000 0.268 113 T C 2.188 176.740 174.700 -0.247 0.000 1.036 113 T CA 1.858 63.749 62.100 -0.349 0.000 1.147 113 T CB -1.045 67.720 68.868 -0.171 0.000 0.862 113 T HN 0.259 nan 8.240 nan 0.000 0.446 114 S N 1.958 117.597 115.700 -0.102 0.000 2.368 114 S HA 0.350 4.822 4.470 0.005 0.000 0.224 114 S C 1.643 176.248 174.600 0.007 0.000 1.029 114 S CA 0.450 58.639 58.200 -0.019 0.000 0.988 114 S CB -0.783 62.476 63.200 0.098 0.000 0.838 114 S HN 0.955 nan 8.310 nan 0.000 0.462 120 G N 2.802 111.575 108.800 -0.044 0.000 2.616 120 G HA2 0.093 4.056 3.960 0.005 0.000 0.215 120 G HA3 0.093 4.056 3.960 0.005 0.000 0.215 120 G C 1.168 176.050 174.900 -0.029 0.000 1.284 120 G CA 0.573 45.650 45.100 -0.039 0.000 0.823 120 G HN 0.826 nan 8.290 nan 0.000 0.569 121 R N -0.586 119.902 120.500 -0.021 0.000 2.539 121 R HA 0.262 4.604 4.340 0.005 0.000 0.342 121 R C 0.053 176.349 176.300 -0.007 0.000 0.941 121 R CA -0.500 55.592 56.100 -0.013 0.000 1.146 121 R CB 0.587 30.880 30.300 -0.011 0.000 1.541 121 R HN 0.104 nan 8.270 nan 0.000 0.525 122 R N 2.569 123.065 120.500 -0.006 0.000 2.474 122 R HA -0.018 4.324 4.340 0.005 0.000 0.339 122 R C 1.430 177.733 176.300 0.005 0.000 1.033 122 R CA 0.451 56.552 56.100 0.002 0.000 0.997 122 R CB 0.563 30.866 30.300 0.005 0.000 0.963 122 R HN 0.265 nan 8.270 nan 0.000 0.438 123 S N 2.604 118.309 115.700 0.007 0.000 2.399 123 S HA -0.214 4.259 4.470 0.005 0.000 0.231 123 S C 1.153 175.762 174.600 0.016 0.000 1.022 123 S CA 1.138 59.344 58.200 0.009 0.000 0.983 123 S CB 0.001 63.206 63.200 0.009 0.000 0.803 123 S HN 0.681 nan 8.310 nan 0.000 0.480 124 E N 0.638 120.850 120.200 0.020 0.000 2.113 124 E HA -0.214 4.139 4.350 0.005 0.000 0.210 124 E C 1.820 178.438 176.600 0.031 0.000 1.040 124 E CA 1.826 58.244 56.400 0.029 0.000 0.847 124 E CB -0.243 29.480 29.700 0.039 0.000 0.755 124 E HN 0.479 nan 8.360 nan 0.000 0.459 125 L N -1.071 120.168 121.223 0.027 0.000 2.663 125 L HA 0.176 4.518 4.340 0.005 0.000 0.218 125 L C 2.035 178.918 176.870 0.023 0.000 1.043 125 L CA 0.465 55.325 54.840 0.035 0.000 0.876 125 L CB -0.089 41.989 42.059 0.032 0.000 1.263 125 L HN -0.131 nan 8.230 nan 0.000 0.486 126 R N 0.252 120.758 120.500 0.009 0.000 2.117 126 R HA -0.206 4.137 4.340 0.005 0.000 0.243 126 R C 1.326 177.634 176.300 0.014 0.000 1.143 126 R CA 2.097 58.198 56.100 0.001 0.000 0.968 126 R CB -0.239 30.059 30.300 -0.003 0.000 0.863 126 R HN 0.396 nan 8.270 nan 0.000 0.444 127 D N 0.376 120.788 120.400 0.020 0.000 2.144 127 D HA -0.145 4.498 4.640 0.005 0.000 0.199 127 D C 1.853 178.172 176.300 0.031 0.000 0.984 127 D CA 0.654 54.668 54.000 0.023 0.000 0.834 127 D CB -0.112 40.700 40.800 0.021 0.000 0.955 127 D HN 0.132 nan 8.370 nan 0.000 0.465 128 L N 0.822 122.069 121.223 0.040 0.000 2.017 128 L HA -0.122 4.221 4.340 0.005 0.000 0.208 128 L C 2.239 179.154 176.870 0.075 0.000 1.073 128 L CA 1.026 55.898 54.840 0.053 0.000 0.745 128 L CB -0.703 41.397 42.059 0.068 0.000 0.894 128 L HN 0.052 nan 8.230 nan 0.000 0.432 129 I N -0.462 120.156 120.570 0.081 0.000 2.142 129 I HA -0.283 3.890 4.170 0.005 0.000 0.240 129 I C 2.571 178.753 176.117 0.108 0.000 1.078 129 I CA 2.060 63.431 61.300 0.119 0.000 1.343 129 I CB -1.672 36.318 38.000 -0.016 0.000 1.046 129 I HN 0.411 nan 8.210 nan 0.000 0.405 130 T N -1.677 112.907 114.554 0.050 0.000 2.821 130 T HA -0.154 4.199 4.350 0.005 0.000 0.267 130 T C 1.616 176.335 174.700 0.031 0.000 1.046 130 T CA 1.305 63.431 62.100 0.043 0.000 1.139 130 T CB -0.393 68.495 68.868 0.033 0.000 0.871 130 T HN 0.140 nan 8.240 nan 0.000 0.454 131 D N 1.376 121.789 120.400 0.022 0.000 2.117 131 D HA -0.054 4.589 4.640 0.005 0.000 0.197 131 D C 2.393 178.672 176.300 -0.035 0.000 0.987 131 D CA 1.607 55.607 54.000 -0.000 0.000 0.829 131 D CB -0.751 40.048 40.800 -0.002 0.000 0.961 131 D HN 0.436 nan 8.370 nan 0.000 0.460 132 T N 0.999 115.529 114.554 -0.039 0.000 2.746 132 T HA -0.082 4.271 4.350 0.005 0.000 0.267 132 T C 2.215 176.778 174.700 -0.228 0.000 1.039 132 T CA 0.540 62.547 62.100 -0.155 0.000 1.142 132 T CB -0.274 68.480 68.868 -0.191 0.000 0.866 132 T HN 0.122 nan 8.240 nan 0.000 0.444 133 L N 0.264 121.435 121.223 -0.087 0.000 2.017 133 L HA -0.098 4.245 4.340 0.005 0.000 0.208 133 L C 2.955 179.646 176.870 -0.299 0.000 1.073 133 L CA 1.464 56.182 54.840 -0.204 0.000 0.745 133 L CB -0.420 41.620 42.059 -0.032 0.000 0.894 133 L HN 0.166 nan 8.230 nan 0.000 0.432 134 R N -0.864 119.589 120.500 -0.077 0.000 2.105 134 R HA -0.143 4.200 4.340 0.005 0.000 0.239 134 R C 2.248 178.528 176.300 -0.034 0.000 1.135 134 R CA 1.908 58.018 56.100 0.016 0.000 0.967 134 R CB -0.508 29.812 30.300 0.034 0.000 0.861 134 R HN 0.354 nan 8.270 nan 0.000 0.442 135 T N 1.448 115.941 114.554 -0.102 0.000 2.777 135 T HA -0.066 4.286 4.350 0.005 0.000 0.266 135 T C 1.864 176.468 174.700 -0.160 0.000 1.040 135 T CA 0.951 62.989 62.100 -0.104 0.000 1.141 135 T CB -0.122 68.674 68.868 -0.120 0.000 0.868 135 T HN 0.121 nan 8.240 nan 0.000 0.444 136 L N 0.112 121.117 121.223 -0.363 0.000 2.012 136 L HA -0.172 4.171 4.340 0.005 0.000 0.210 136 L C 2.528 179.206 176.870 -0.321 0.000 1.073 136 L CA 1.771 56.245 54.840 -0.609 0.000 0.748 136 L CB -0.700 40.552 42.059 -1.345 0.000 0.891 136 L HN 0.463 nan 8.230 nan 0.000 0.431 137 H N -1.427 117.534 119.070 -0.183 0.000 2.389 137 H HA -0.102 4.457 4.556 0.005 0.000 0.299 137 H C 2.558 177.942 175.328 0.095 0.000 1.081 137 H CA 0.981 57.065 56.048 0.058 0.000 1.345 137 H CB 0.175 29.982 29.762 0.075 0.000 1.393 137 H HN 0.239 nan 8.280 nan 0.000 0.520 138 S N 0.192 115.988 115.700 0.159 0.000 2.356 138 S HA -0.214 4.259 4.470 0.005 0.000 0.223 138 S C 2.445 177.104 174.600 0.099 0.000 1.032 138 S CA 1.305 59.567 58.200 0.103 0.000 1.005 138 S CB -0.289 62.945 63.200 0.056 0.000 0.867 138 S HN 0.589 nan 8.310 nan 0.000 0.449 139 S N 1.513 117.268 115.700 0.092 0.000 2.400 139 S HA -0.055 4.418 4.470 0.005 0.000 0.232 139 S C 1.981 176.670 174.600 0.149 0.000 1.025 139 S CA 1.331 59.591 58.200 0.101 0.000 0.993 139 S CB -0.873 62.379 63.200 0.086 0.000 0.808 139 S HN 0.513 nan 8.310 nan 0.000 0.478 140 G N 1.056 110.002 108.800 0.244 0.000 2.408 140 G HA2 0.005 3.968 3.960 0.005 0.000 0.215 140 G HA3 0.005 3.968 3.960 0.005 0.000 0.215 140 G C 1.335 176.269 174.900 0.057 0.000 1.156 140 G CA 0.485 45.697 45.100 0.186 0.000 0.793 140 G HN 0.633 nan 8.290 nan 0.000 0.535 141 E N 0.115 120.373 120.200 0.096 0.000 2.070 141 E HA -0.164 4.189 4.350 0.005 0.000 0.197 141 E C 2.732 179.348 176.600 0.027 0.000 1.004 141 E CA 1.802 58.236 56.400 0.057 0.000 0.805 141 E CB -0.193 29.550 29.700 0.071 0.000 0.744 141 E HN 0.479 nan 8.360 nan 0.000 0.451 142 V N -2.568 117.367 119.914 0.036 0.000 3.235 142 V HA 0.250 4.373 4.120 0.005 0.000 0.259 142 V C 1.424 177.528 176.094 0.015 0.000 1.133 142 V CA 0.911 63.225 62.300 0.023 0.000 1.128 142 V CB 0.277 32.118 31.823 0.029 0.000 0.757 142 V HN 0.214 nan 8.190 nan 0.000 0.469 143 A N 0.637 123.469 122.820 0.019 0.000 2.453 143 A HA 0.384 4.707 4.320 0.005 0.000 0.225 143 A C 1.793 179.388 177.584 0.018 0.000 2.127 143 A CA 0.823 52.887 52.037 0.045 0.000 0.864 143 A CB -0.867 18.170 19.000 0.061 0.000 1.440 143 A HN 0.380 nan 8.150 nan 0.000 0.566 144 L N 0.320 121.514 121.223 -0.048 0.000 1.978 144 L HA -0.197 4.145 4.340 0.005 0.000 0.218 144 L C 2.154 178.863 176.870 -0.268 0.000 1.075 144 L CA 2.109 56.847 54.840 -0.171 0.000 0.767 144 L CB -0.444 41.296 42.059 -0.531 0.000 0.890 144 L HN 0.462 nan 8.230 nan 0.000 0.434 145 I N -0.697 119.728 120.570 -0.241 0.000 2.315 145 I HA -0.238 3.935 4.170 0.005 0.000 0.248 145 I C 2.680 178.737 176.117 -0.099 0.000 1.117 145 I CA 1.313 62.488 61.300 -0.209 0.000 1.404 145 I CB -1.385 36.576 38.000 -0.065 0.000 1.071 145 I HN 0.428 nan 8.210 nan 0.000 0.419 146 R N 0.730 121.187 120.500 -0.071 0.000 2.066 146 R HA -0.141 4.202 4.340 0.005 0.000 0.232 146 R C 2.353 178.590 176.300 -0.105 0.000 1.131 146 R CA 2.080 58.151 56.100 -0.048 0.000 0.955 146 R CB -0.216 30.064 30.300 -0.033 0.000 0.851 146 R HN 0.242 nan 8.270 nan 0.000 0.432 147 T N 2.005 116.440 114.554 -0.198 0.000 2.653 147 T HA -0.172 4.181 4.350 0.005 0.000 0.268 147 T C 1.101 175.635 174.700 -0.277 0.000 1.035 147 T CA 1.285 63.176 62.100 -0.349 0.000 1.154 147 T CB -0.225 68.192 68.868 -0.751 0.000 0.862 147 T HN 0.091 nan 8.240 nan 0.000 0.441 151 T N -1.980 112.568 114.554 -0.010 0.000 3.169 151 T HA 0.423 4.776 4.350 0.005 0.000 0.250 151 T C 1.382 176.107 174.700 0.042 0.000 1.111 151 T CA 0.744 62.843 62.100 -0.003 0.000 1.010 151 T CB 0.876 69.720 68.868 -0.040 0.000 0.984 151 T HN 0.727 nan 8.240 nan 0.000 0.537 152 G N 0.353 109.197 108.800 0.074 0.000 2.284 152 G HA2 -0.187 3.776 3.960 0.005 0.000 0.201 152 G HA3 -0.187 3.776 3.960 0.005 0.000 0.201 152 G C -0.156 174.827 174.900 0.138 0.000 0.998 152 G CA -0.444 44.708 45.100 0.085 0.000 0.651 152 G HN 0.604 nan 8.290 nan 0.000 0.489 153 W N 3.783 125.068 121.300 -0.024 0.000 2.210 153 W HA 0.620 5.283 4.660 0.005 0.000 0.330 153 W C 0.195 176.704 176.519 -0.015 0.000 1.334 153 W CA -0.104 57.231 57.345 -0.017 0.000 1.227 153 W CB 0.701 30.147 29.460 -0.022 0.000 1.178 153 W HN 0.074 nan 8.180 nan 0.000 0.560 154 Q N 5.912 125.384 119.800 -0.547 0.000 2.294 154 Q HA 0.158 4.501 4.340 0.005 0.000 0.257 154 Q C -0.295 175.071 176.000 -1.056 0.000 0.955 154 Q CA -0.893 54.572 55.803 -0.563 0.000 0.936 154 Q CB 1.008 29.513 28.738 -0.389 0.000 1.188 154 Q HN 0.399 nan 8.270 nan 0.000 0.420 155 L N 2.934 123.762 121.223 -0.659 0.000 2.593 155 L HA -0.152 4.191 4.340 0.005 0.000 0.287 155 L C 1.383 178.016 176.870 -0.396 0.000 1.243 155 L CA 1.063 55.614 54.840 -0.482 0.000 0.890 155 L CB 0.052 42.033 42.059 -0.130 0.000 1.134 155 L HN 0.564 nan 8.230 nan 0.000 0.502 156 R N 1.707 122.033 120.500 -0.289 0.000 2.225 156 R HA 0.440 4.783 4.340 0.005 0.000 0.194 156 R C 0.092 176.351 176.300 -0.069 0.000 0.957 156 R CA 0.739 56.742 56.100 -0.161 0.000 1.042 156 R CB 0.192 30.430 30.300 -0.103 0.000 1.004 156 R HN 0.750 nan 8.270 nan 0.000 0.509 157 A N -0.706 122.099 122.820 -0.026 0.000 2.524 157 A HA 0.750 5.072 4.320 0.005 0.000 0.286 157 A C -0.242 177.355 177.584 0.021 0.000 1.203 157 A CA -0.508 51.532 52.037 0.005 0.000 0.736 157 A CB 0.399 19.417 19.000 0.029 0.000 1.322 157 A HN 0.188 nan 8.150 nan 0.000 0.424 158 G N -0.724 108.092 108.800 0.027 0.000 2.544 158 G HA2 0.386 4.349 3.960 0.005 0.000 0.242 158 G HA3 0.386 4.349 3.960 0.005 0.000 0.242 158 G C 0.842 175.778 174.900 0.060 0.000 1.247 158 G CA 0.169 45.290 45.100 0.035 0.000 0.840 158 G HN 0.967 nan 8.290 nan 0.000 0.578 159 I N 0.392 121.003 120.570 0.069 0.000 2.335 159 I HA -0.202 3.971 4.170 0.005 0.000 0.251 159 I C 2.434 178.600 176.117 0.081 0.000 1.129 159 I CA 2.083 63.438 61.300 0.092 0.000 1.402 159 I CB -0.036 38.013 38.000 0.082 0.000 1.069 159 I HN 0.745 nan 8.210 nan 0.000 0.424 160 D N 0.435 120.870 120.400 0.059 0.000 2.097 160 D HA -0.185 4.458 4.640 0.005 0.000 0.195 160 D C 2.102 178.418 176.300 0.028 0.000 0.989 160 D CA 1.520 55.547 54.000 0.045 0.000 0.827 160 D CB -1.021 39.799 40.800 0.033 0.000 0.966 160 D HN 0.314 nan 8.370 nan 0.000 0.456 161 V N 1.429 121.363 119.914 0.034 0.000 2.407 161 V HA -0.185 3.938 4.120 0.005 0.000 0.248 161 V C 2.599 178.732 176.094 0.066 0.000 1.055 161 V CA 1.762 64.080 62.300 0.031 0.000 1.049 161 V CB -0.443 31.402 31.823 0.036 0.000 0.662 161 V HN 0.175 nan 8.190 nan 0.000 0.455 162 E N -0.318 119.946 120.200 0.107 0.000 2.106 162 E HA -0.163 4.190 4.350 0.005 0.000 0.192 162 E C 2.457 179.144 176.600 0.145 0.000 0.984 162 E CA 1.381 57.877 56.400 0.160 0.000 0.806 162 E CB -0.323 29.527 29.700 0.250 0.000 0.750 162 E HN 0.534 nan 8.360 nan 0.000 0.458 163 S N 0.682 116.460 115.700 0.130 0.000 2.368 163 S HA -0.136 4.336 4.470 0.005 0.000 0.225 163 S C 1.823 176.586 174.600 0.271 0.000 1.030 163 S CA 1.208 59.533 58.200 0.209 0.000 0.999 163 S CB 0.066 63.404 63.200 0.230 0.000 0.844 163 S HN 0.140 nan 8.310 nan 0.000 0.459 164 K N 0.742 121.169 120.400 0.045 0.000 2.148 164 K HA 0.090 4.412 4.320 0.005 0.000 0.204 164 K C 2.311 178.972 176.600 0.102 0.000 1.050 164 K CA 0.993 57.239 56.287 -0.068 0.000 0.942 164 K CB -0.277 32.069 32.500 -0.257 0.000 0.724 164 K HN 0.397 nan 8.250 nan 0.000 0.446 165 A N 0.952 123.830 122.820 0.097 0.000 1.930 165 A HA -0.160 4.163 4.320 0.005 0.000 0.217 165 A C 1.952 179.572 177.584 0.061 0.000 1.175 165 A CA 1.038 53.126 52.037 0.086 0.000 0.627 165 A CB -0.558 18.501 19.000 0.098 0.000 0.815 165 A HN 0.348 nan 8.150 nan 0.000 0.443 166 F N -1.061 118.853 119.950 -0.060 0.000 2.084 166 F HA -0.115 4.415 4.527 0.004 0.000 0.296 166 F C 2.004 177.612 175.800 -0.321 0.000 1.111 166 F CA 1.645 59.517 58.000 -0.214 0.000 1.224 166 F CB -0.524 38.302 39.000 -0.291 0.000 0.991 166 F HN 0.363 nan 8.300 nan 0.000 0.471 167 W N 0.972 122.216 121.300 -0.093 0.000 2.355 167 W HA -0.205 4.458 4.660 0.005 0.000 0.309 167 W C 3.055 179.165 176.519 -0.682 0.000 1.206 167 W CA 2.203 59.286 57.345 -0.438 0.000 1.284 167 W CB -0.847 28.551 29.460 -0.103 0.000 1.145 167 W HN 0.173 nan 8.180 nan 0.000 0.502 168 S N -0.097 115.601 115.700 -0.005 0.000 2.402 168 S HA -0.132 4.341 4.470 0.005 0.000 0.229 168 S C 1.913 176.509 174.600 -0.007 0.000 1.021 168 S CA 1.093 59.362 58.200 0.116 0.000 0.974 168 S CB -1.054 62.261 63.200 0.193 0.000 0.800 168 S HN 0.189 nan 8.310 nan 0.000 0.484 169 A N 2.897 125.634 122.820 -0.137 0.000 1.865 169 A HA -0.008 4.315 4.320 0.005 0.000 0.217 169 A C 2.241 179.668 177.584 -0.262 0.000 1.191 169 A CA 1.621 53.551 52.037 -0.178 0.000 0.623 169 A CB -0.858 18.005 19.000 -0.229 0.000 0.826 169 A HN 0.484 nan 8.150 nan 0.000 0.444 170 I N -0.866 119.376 120.570 -0.546 0.000 2.118 170 I HA -0.263 3.910 4.170 0.005 0.000 0.241 170 I C 2.440 178.471 176.117 -0.145 0.000 1.070 170 I CA 1.703 62.691 61.300 -0.520 0.000 1.327 170 I CB -1.709 35.726 38.000 -0.941 0.000 1.034 170 I HN 0.293 nan 8.210 nan 0.000 0.405 171 F N 1.220 121.191 119.950 0.035 0.000 2.065 171 F HA -0.143 4.387 4.527 0.004 0.000 0.298 171 F C 2.730 178.529 175.800 -0.002 0.000 1.112 171 F CA 1.332 59.376 58.000 0.074 0.000 1.212 171 F CB -1.847 37.225 39.000 0.122 0.000 0.975 171 F HN 0.089 nan 8.300 nan 0.000 0.476 172 G N -0.203 108.692 108.800 0.159 0.000 2.408 172 G HA2 -0.137 3.826 3.960 0.005 0.000 0.217 172 G HA3 -0.137 3.826 3.960 0.005 0.000 0.217 172 G C 1.800 176.658 174.900 -0.070 0.000 1.150 172 G CA 0.670 45.789 45.100 0.031 0.000 0.776 172 G HN 0.326 nan 8.290 nan 0.000 0.542 173 L N 0.198 121.396 121.223 -0.042 0.000 2.056 173 L HA -0.043 4.300 4.340 0.005 0.000 0.207 173 L C 2.960 179.804 176.870 -0.043 0.000 1.078 173 L CA 0.359 55.174 54.840 -0.042 0.000 0.749 173 L CB -0.533 41.541 42.059 0.024 0.000 0.901 173 L HN 0.056 nan 8.230 nan 0.000 0.433 174 V N 0.205 120.121 119.914 0.004 0.000 2.343 174 V HA -0.301 3.822 4.120 0.005 0.000 0.247 174 V C 2.334 178.430 176.094 0.004 0.000 1.051 174 V CA 1.935 64.255 62.300 0.033 0.000 1.036 174 V CB -0.321 31.563 31.823 0.102 0.000 0.654 174 V HN 0.301 nan 8.190 nan 0.000 0.451 175 I N -0.534 120.029 120.570 -0.011 0.000 2.179 175 I HA -0.305 3.867 4.170 0.005 0.000 0.242 175 I C 2.668 178.720 176.117 -0.107 0.000 1.088 175 I CA 1.731 63.005 61.300 -0.042 0.000 1.357 175 I CB -0.348 37.628 38.000 -0.041 0.000 1.051 175 I HN 0.344 nan 8.210 nan 0.000 0.409 176 Q N 0.291 119.953 119.800 -0.231 0.000 2.172 176 Q HA -0.224 4.119 4.340 0.005 0.000 0.200 176 Q C 2.185 178.052 176.000 -0.223 0.000 0.964 176 Q CA 1.148 56.731 55.803 -0.367 0.000 0.855 176 Q CB -0.078 28.092 28.738 -0.948 0.000 0.918 176 Q HN 0.362 nan 8.270 nan 0.000 0.444 177 K N 0.209 120.527 120.400 -0.136 0.000 2.063 177 K HA -0.175 4.148 4.320 0.005 0.000 0.208 177 K C 2.161 178.792 176.600 0.052 0.000 1.048 177 K CA 1.734 58.051 56.287 0.050 0.000 0.928 177 K CB -0.186 32.367 32.500 0.089 0.000 0.713 177 K HN 0.028 nan 8.250 nan 0.000 0.442 178 T N -0.594 113.971 114.554 0.018 0.000 2.812 178 T HA 0.018 4.371 4.350 0.005 0.000 0.264 178 T C 1.709 176.422 174.700 0.021 0.000 1.042 178 T CA 1.181 63.297 62.100 0.026 0.000 1.140 178 T CB -0.277 68.603 68.868 0.019 0.000 0.870 178 T HN 0.407 nan 8.240 nan 0.000 0.445 179 A N 0.879 123.696 122.820 -0.005 0.000 1.933 179 A HA -0.068 4.254 4.320 0.005 0.000 0.218 179 A C 2.414 180.004 177.584 0.009 0.000 1.175 179 A CA 2.318 54.347 52.037 -0.013 0.000 0.628 179 A CB -1.013 17.959 19.000 -0.047 0.000 0.814 179 A HN 0.683 nan 8.150 nan 0.000 0.444 180 T N -3.933 110.655 114.554 0.056 0.000 3.107 180 T HA 0.396 4.749 4.350 0.005 0.000 0.249 180 T C 1.232 176.070 174.700 0.229 0.000 1.096 180 T CA 0.873 63.059 62.100 0.144 0.000 1.012 180 T CB -0.199 68.837 68.868 0.279 0.000 0.977 180 T HN 1.673 nan 8.240 nan 0.000 0.527 181 G N 2.363 111.248 108.800 0.142 0.000 2.323 181 G HA2 -0.274 3.689 3.960 0.005 0.000 0.292 181 G HA3 -0.274 3.689 3.960 0.005 0.000 0.292 181 G C -0.011 174.971 174.900 0.137 0.000 1.040 181 G CA 0.172 45.349 45.100 0.129 0.000 0.942 181 G HN 0.682 nan 8.290 nan 0.000 0.506 182 E N -1.919 118.367 120.200 0.143 0.000 2.252 182 E HA -0.096 4.257 4.350 0.005 0.000 0.218 182 E C 0.433 177.105 176.600 0.119 0.000 1.253 182 E CA 1.187 57.666 56.400 0.131 0.000 0.705 182 E CB -1.438 28.312 29.700 0.083 0.000 1.172 182 E HN 1.157 nan 8.360 nan 0.000 0.369 183 S N -1.232 114.583 115.700 0.192 0.000 2.873 183 S HA 0.643 5.116 4.470 0.005 0.000 0.303 183 S C -1.114 173.625 174.600 0.232 0.000 1.222 183 S CA -0.371 57.868 58.200 0.064 0.000 0.923 183 S CB 0.517 63.623 63.200 -0.156 0.000 1.286 183 S HN 0.519 nan 8.310 nan 0.000 0.571 184 F N 1.007 120.991 119.950 0.056 0.000 3.027 184 F HA -0.093 4.436 4.527 0.005 0.000 0.276 184 F C 1.472 177.292 175.800 0.034 0.000 0.967 184 F CA 1.310 59.344 58.000 0.057 0.000 0.929 184 F CB -1.755 37.297 39.000 0.086 0.000 0.873 184 F HN 1.328 nan 8.300 nan 0.000 0.787 185 G N -1.958 106.850 108.800 0.012 0.000 2.199 185 G HA2 -0.374 3.589 3.960 0.005 0.000 0.254 185 G HA3 -0.374 3.589 3.960 0.005 0.000 0.254 185 G C 0.030 174.707 174.900 -0.371 0.000 0.982 185 G CA 0.193 45.184 45.100 -0.181 0.000 0.632 185 G HN 0.597 nan 8.290 nan 0.000 0.529 186 Y N 2.237 122.581 120.300 0.073 0.000 2.669 186 Y HA 0.509 5.062 4.550 0.005 0.000 0.302 186 Y C 1.358 177.287 175.900 0.048 0.000 1.000 186 Y CA -0.374 57.762 58.100 0.060 0.000 1.222 186 Y CB 0.190 38.693 38.460 0.071 0.000 1.209 186 Y HN 0.444 nan 8.280 nan 0.000 0.571 187 S N -0.848 114.908 115.700 0.094 0.000 2.596 187 S HA -0.000 4.473 4.470 0.005 0.000 0.260 187 S C 1.391 176.035 174.600 0.073 0.000 1.336 187 S CA -0.560 57.680 58.200 0.068 0.000 0.993 187 S CB 0.823 64.032 63.200 0.016 0.000 0.923 187 S HN 0.461 nan 8.310 nan 0.000 0.567 188 L N 0.808 122.065 121.223 0.058 0.000 2.013 188 L HA -0.092 4.251 4.340 0.005 0.000 0.212 188 L C 2.571 179.470 176.870 0.049 0.000 1.073 188 L CA 2.507 57.380 54.840 0.055 0.000 0.753 188 L CB -1.254 40.830 42.059 0.041 0.000 0.890 188 L HN 1.006 nan 8.230 nan 0.000 0.432 189 E N -0.651 119.568 120.200 0.031 0.000 2.077 189 E HA -0.258 4.095 4.350 0.005 0.000 0.193 189 E C 2.049 178.664 176.600 0.025 0.000 0.989 189 E CA 1.584 57.998 56.400 0.024 0.000 0.800 189 E CB -0.119 29.582 29.700 0.003 0.000 0.746 189 E HN 0.670 nan 8.360 nan 0.000 0.452 190 E N -0.127 120.077 120.200 0.007 0.000 2.110 190 E HA -0.186 4.167 4.350 0.005 0.000 0.193 190 E C 1.986 178.589 176.600 0.006 0.000 0.988 190 E CA 0.889 57.276 56.400 -0.021 0.000 0.804 190 E CB -0.106 29.544 29.700 -0.082 0.000 0.745 190 E HN 0.354 nan 8.360 nan 0.000 0.458 191 A N 0.804 123.659 122.820 0.059 0.000 1.898 191 A HA -0.123 4.200 4.320 0.005 0.000 0.216 191 A C 2.482 180.112 177.584 0.076 0.000 1.181 191 A CA 0.972 53.074 52.037 0.108 0.000 0.620 191 A CB -0.618 18.472 19.000 0.149 0.000 0.819 191 A HN 0.113 nan 8.150 nan 0.000 0.442 192 V N 0.026 119.994 119.914 0.090 0.000 2.332 192 V HA -0.298 3.825 4.120 0.005 0.000 0.248 192 V C 3.044 179.290 176.094 0.253 0.000 1.055 192 V CA 2.037 64.428 62.300 0.150 0.000 1.038 192 V CB -1.188 30.740 31.823 0.176 0.000 0.651 192 V HN 0.616 nan 8.190 nan 0.000 0.450 193 A N -0.573 122.356 122.820 0.181 0.000 1.972 193 A HA -0.144 4.179 4.320 0.005 0.000 0.219 193 A C 2.379 180.053 177.584 0.150 0.000 1.169 193 A CA 1.875 54.020 52.037 0.181 0.000 0.635 193 A CB -0.563 18.478 19.000 0.069 0.000 0.810 193 A HN 0.351 nan 8.150 nan 0.000 0.446 194 V N 0.515 120.480 119.914 0.086 0.000 2.343 194 V HA -0.235 3.888 4.120 0.005 0.000 0.247 194 V C 2.433 178.554 176.094 0.045 0.000 1.051 194 V CA 1.714 64.049 62.300 0.058 0.000 1.036 194 V CB -0.566 31.291 31.823 0.055 0.000 0.654 194 V HN 0.521 nan 8.190 nan 0.000 0.451 195 I N -0.607 119.963 120.570 0.001 0.000 2.179 195 I HA -0.203 3.970 4.170 0.005 0.000 0.242 195 I C 2.416 178.457 176.117 -0.127 0.000 1.088 195 I CA 1.855 63.089 61.300 -0.109 0.000 1.357 195 I CB -1.275 36.594 38.000 -0.217 0.000 1.051 195 I HN 0.245 nan 8.210 nan 0.000 0.409 196 F N 1.512 121.479 119.950 0.028 0.000 2.120 196 F HA -0.240 4.290 4.527 0.005 0.000 0.300 196 F C 2.672 178.501 175.800 0.049 0.000 1.095 196 F CA 1.718 59.738 58.000 0.033 0.000 1.249 196 F CB -0.947 38.066 39.000 0.021 0.000 0.995 196 F HN 0.056 nan 8.300 nan 0.000 0.480 197 A N -0.120 122.818 122.820 0.196 0.000 1.969 197 A HA -0.196 4.127 4.320 0.005 0.000 0.218 197 A C 1.959 179.611 177.584 0.113 0.000 1.169 197 A CA 1.876 53.994 52.037 0.134 0.000 0.635 197 A CB -1.030 18.026 19.000 0.094 0.000 0.810 197 A HN 0.525 nan 8.150 nan 0.000 0.445 198 N N -0.373 118.379 118.700 0.087 0.000 2.188 198 N HA -0.041 4.702 4.740 0.005 0.000 0.184 198 N C 1.509 177.104 175.510 0.142 0.000 1.018 198 N CA 1.204 54.306 53.050 0.088 0.000 0.858 198 N CB -0.179 38.337 38.487 0.048 0.000 0.989 198 N HN 0.427 nan 8.380 nan 0.000 0.426 199 L N 0.168 121.469 121.223 0.130 0.000 2.209 199 L HA 0.041 4.383 4.340 0.005 0.000 0.207 199 L C 0.311 177.418 176.870 0.396 0.000 1.094 199 L CA 0.044 55.010 54.840 0.209 0.000 0.790 199 L CB -0.063 41.959 42.059 -0.061 0.000 0.932 199 L HN 0.100 nan 8.230 nan 0.000 0.447 200 Q N 1.397 121.359 119.800 0.270 0.000 2.439 200 Q HA -0.200 4.142 4.340 0.005 0.000 0.361 200 Q C -0.702 175.496 176.000 0.329 0.000 1.408 200 Q CA 0.626 56.579 55.803 0.250 0.000 1.052 200 Q CB -1.318 27.528 28.738 0.180 0.000 1.233 200 Q HN 0.399 nan 8.270 nan 0.000 0.347 201 I N 3.261 124.021 120.570 0.318 0.000 2.312 201 I HA 0.261 4.434 4.170 0.005 0.000 0.291 201 I C -1.611 174.646 176.117 0.234 0.000 1.031 201 I CA -2.209 59.296 61.300 0.342 0.000 1.293 201 I CB 0.904 39.027 38.000 0.204 0.000 1.403 201 I HN 0.275 nan 8.210 nan 0.000 0.484 202 P HA -0.081 nan 4.420 nan 0.000 0.264 202 P C 0.743 178.102 177.300 0.098 0.000 1.179 202 P CA 0.189 63.363 63.100 0.124 0.000 0.763 202 P CB 0.620 32.381 31.700 0.102 0.000 0.806 203 E N 1.278 121.517 120.200 0.066 0.000 2.130 203 E HA -0.228 4.125 4.350 0.005 0.000 0.196 203 E C 1.409 178.033 176.600 0.041 0.000 0.998 203 E CA 1.983 58.410 56.400 0.045 0.000 0.806 203 E CB -0.026 29.689 29.700 0.026 0.000 0.738 203 E HN 0.640 nan 8.360 nan 0.000 0.459 204 T N -1.803 112.776 114.554 0.042 0.000 2.737 204 T HA -0.108 4.245 4.350 0.005 0.000 0.265 204 T C 2.034 176.757 174.700 0.039 0.000 1.038 204 T CA 1.307 63.427 62.100 0.033 0.000 1.144 204 T CB -0.733 68.152 68.868 0.028 0.000 0.866 204 T HN 0.013 nan 8.240 nan 0.000 0.434 205 V N 2.394 122.343 119.914 0.058 0.000 2.282 205 V HA -0.243 3.880 4.120 0.005 0.000 0.249 205 V C 3.003 179.126 176.094 0.050 0.000 1.057 205 V CA 2.154 64.493 62.300 0.065 0.000 1.032 205 V CB -0.832 31.062 31.823 0.118 0.000 0.645 205 V HN 0.485 nan 8.190 nan 0.000 0.447 206 R N 0.341 120.878 120.500 0.062 0.000 2.120 206 R HA -0.104 4.239 4.340 0.005 0.000 0.234 206 R C 2.016 178.338 176.300 0.036 0.000 1.123 206 R CA 1.404 57.539 56.100 0.058 0.000 0.975 206 R CB -0.417 29.922 30.300 0.065 0.000 0.866 206 R HN 0.584 nan 8.270 nan 0.000 0.446 207 N N 0.144 118.860 118.700 0.027 0.000 2.416 207 N HA -0.028 4.715 4.740 0.005 0.000 0.177 207 N C 0.518 176.035 175.510 0.012 0.000 1.036 207 N CA 0.548 53.608 53.050 0.016 0.000 0.901 207 N CB -0.094 38.400 38.487 0.012 0.000 0.976 207 N HN 0.111 nan 8.380 nan 0.000 0.444 208 T N 0.000 114.560 114.554 0.011 0.000 3.816 208 T HA 0.000 4.353 4.350 0.005 0.000 0.228 208 T CA 0.000 62.101 62.100 0.001 0.000 1.349 208 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658