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 1nxf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 V N 2.096 122.001 119.914 -0.016 0.000 2.427 3 V HA -0.011 4.037 4.120 -0.120 0.000 0.248 3 V C 1.989 178.011 176.094 -0.119 0.000 1.051 3 V CA 2.065 64.302 62.300 -0.106 0.000 1.048 3 V CB -0.861 30.854 31.823 -0.180 0.000 0.666 3 V HN 0.608 nan 8.190 nan 0.000 0.456 4 Y N 0.890 121.152 120.300 -0.063 0.000 2.224 4 Y HA -0.203 4.276 4.550 -0.119 0.000 0.289 4 Y C 2.552 178.419 175.900 -0.056 0.000 1.146 4 Y CA 1.779 59.844 58.100 -0.058 0.000 1.182 4 Y CB -0.333 38.099 38.460 -0.046 0.000 0.983 4 Y HN 0.324 nan 8.280 nan 0.000 0.524 5 D N -0.562 119.902 120.400 0.105 0.000 2.117 5 D HA -0.160 4.408 4.640 -0.120 0.000 0.197 5 D C 2.247 178.547 176.300 -0.001 0.000 0.987 5 D CA 1.361 55.386 54.000 0.042 0.000 0.829 5 D CB -0.376 40.438 40.800 0.024 0.000 0.961 5 D HN 0.367 nan 8.370 nan 0.000 0.460 6 A N 1.292 124.095 122.820 -0.028 0.000 1.930 6 A HA -0.002 4.246 4.320 -0.120 0.000 0.217 6 A C 2.324 179.863 177.584 -0.076 0.000 1.175 6 A CA 1.833 53.836 52.037 -0.057 0.000 0.627 6 A CB -0.544 18.407 19.000 -0.083 0.000 0.815 6 A HN 0.227 nan 8.150 nan 0.000 0.443 7 A N -0.227 122.539 122.820 -0.091 0.000 2.070 7 A HA 0.214 4.461 4.320 -0.120 0.000 0.220 7 A C 2.319 179.866 177.584 -0.062 0.000 1.159 7 A CA 1.673 53.645 52.037 -0.108 0.000 0.656 7 A CB -0.742 18.170 19.000 -0.146 0.000 0.800 7 A HN 1.016 nan 8.150 nan 0.000 0.453 8 A N -1.137 121.667 122.820 -0.027 0.000 2.067 8 A HA -0.123 4.125 4.320 -0.120 0.000 0.219 8 A C 1.956 179.521 177.584 -0.031 0.000 1.158 8 A CA 1.273 53.300 52.037 -0.015 0.000 0.661 8 A CB -0.306 18.695 19.000 0.002 0.000 0.801 8 A HN 0.482 nan 8.150 nan 0.000 0.452 9 Q N -0.417 119.357 119.800 -0.043 0.000 2.436 9 Q HA 0.061 4.329 4.340 -0.120 0.000 0.209 9 Q C 0.178 176.141 176.000 -0.060 0.000 0.965 9 Q CA 0.437 56.213 55.803 -0.046 0.000 0.910 9 Q CB -0.242 28.469 28.738 -0.046 0.000 0.980 9 Q HN 0.643 nan 8.270 nan 0.000 0.491 10 L N 2.913 124.092 121.223 -0.074 0.000 2.395 10 L HA 0.082 4.350 4.340 -0.120 0.000 0.268 10 L C 0.811 177.638 176.870 -0.072 0.000 1.223 10 L CA -0.374 54.411 54.840 -0.091 0.000 1.093 10 L CB -0.448 41.541 42.059 -0.116 0.000 1.349 10 L HN 0.019 nan 8.230 nan 0.000 0.427 11 T N -1.741 112.775 114.554 -0.063 0.000 2.754 11 T HA 0.326 4.604 4.350 -0.120 0.000 0.286 11 T C 1.459 176.128 174.700 -0.052 0.000 0.997 11 T CA -0.081 61.989 62.100 -0.049 0.000 0.982 11 T CB 1.667 70.509 68.868 -0.043 0.000 1.027 11 T HN 0.422 nan 8.240 nan 0.000 0.529 12 A N 0.652 123.448 122.820 -0.039 0.000 1.940 12 A HA -0.100 4.147 4.320 -0.120 0.000 0.219 12 A C 1.996 179.558 177.584 -0.037 0.000 1.176 12 A CA 1.874 53.891 52.037 -0.034 0.000 0.631 12 A CB -1.077 17.910 19.000 -0.022 0.000 0.814 12 A HN 0.887 nan 8.150 nan 0.000 0.446 13 D N -0.645 119.730 120.400 -0.041 0.000 2.149 13 D HA -0.048 4.520 4.640 -0.120 0.000 0.201 13 D C 2.027 178.285 176.300 -0.069 0.000 0.972 13 D CA 1.127 55.098 54.000 -0.047 0.000 0.835 13 D CB -0.283 40.488 40.800 -0.048 0.000 0.966 13 D HN 0.219 nan 8.370 nan 0.000 0.476 14 V N 1.069 120.935 119.914 -0.080 0.000 2.307 14 V HA -0.208 3.840 4.120 -0.120 0.000 0.245 14 V C 2.240 178.258 176.094 -0.126 0.000 1.045 14 V CA 1.476 63.710 62.300 -0.109 0.000 1.024 14 V CB -0.307 31.450 31.823 -0.110 0.000 0.651 14 V HN 0.181 nan 8.190 nan 0.000 0.449 15 K N 0.215 120.551 120.400 -0.107 0.000 2.147 15 K HA -0.236 4.012 4.320 -0.120 0.000 0.205 15 K C 2.208 178.767 176.600 -0.068 0.000 1.049 15 K CA 1.464 57.685 56.287 -0.109 0.000 0.936 15 K CB -0.186 32.264 32.500 -0.083 0.000 0.722 15 K HN 0.246 nan 8.250 nan 0.000 0.446 16 K N 1.719 122.097 120.400 -0.036 0.000 2.057 16 K HA -0.133 4.114 4.320 -0.120 0.000 0.206 16 K C 1.370 178.002 176.600 0.054 0.000 1.050 16 K CA 1.716 58.009 56.287 0.010 0.000 0.935 16 K CB -0.105 32.403 32.500 0.013 0.000 0.715 16 K HN -0.001 nan 8.250 nan 0.000 0.439 17 D N 0.231 120.642 120.400 0.018 0.000 2.183 17 D HA -0.088 4.480 4.640 -0.120 0.000 0.203 17 D C 1.893 178.301 176.300 0.181 0.000 0.969 17 D CA 0.847 54.912 54.000 0.108 0.000 0.842 17 D CB 0.002 40.707 40.800 -0.159 0.000 0.957 17 D HN 0.207 nan 8.370 nan 0.000 0.484 18 L N 0.423 121.618 121.223 -0.046 0.000 2.027 18 L HA -0.114 4.154 4.340 -0.120 0.000 0.206 18 L C 2.624 179.509 176.870 0.025 0.000 1.074 18 L CA 1.101 55.812 54.840 -0.215 0.000 0.745 18 L CB -0.201 41.566 42.059 -0.485 0.000 0.898 18 L HN -0.057 nan 8.230 nan 0.000 0.433 19 R N -0.145 120.379 120.500 0.041 0.000 2.081 19 R HA -0.155 4.113 4.340 -0.120 0.000 0.235 19 R C 1.912 178.321 176.300 0.181 0.000 1.131 19 R CA 1.570 57.746 56.100 0.126 0.000 0.960 19 R CB -0.415 29.933 30.300 0.079 0.000 0.856 19 R HN 0.336 nan 8.270 nan 0.000 0.436 20 D N 0.212 120.713 120.400 0.169 0.000 2.117 20 D HA -0.126 4.442 4.640 -0.120 0.000 0.197 20 D C 2.078 178.412 176.300 0.056 0.000 0.987 20 D CA 1.895 55.999 54.000 0.173 0.000 0.829 20 D CB -0.203 40.763 40.800 0.276 0.000 0.961 20 D HN 0.209 nan 8.370 nan 0.000 0.460 21 S N -0.611 115.047 115.700 -0.071 0.000 2.406 21 S HA -0.137 4.261 4.470 -0.120 0.000 0.228 21 S C 2.042 176.532 174.600 -0.183 0.000 1.020 21 S CA 0.278 58.084 58.200 -0.657 0.000 0.965 21 S CB -0.914 61.926 63.200 -0.600 0.000 0.798 21 S HN 0.513 nan 8.310 nan 0.000 0.488 22 W N 2.809 124.115 121.300 0.010 0.000 2.402 22 W HA -0.039 4.547 4.660 -0.123 0.000 0.286 22 W C 2.063 178.579 176.519 -0.006 0.000 1.221 22 W CA 1.408 58.799 57.345 0.076 0.000 1.257 22 W CB -0.183 29.371 29.460 0.157 0.000 1.120 22 W HN 0.376 nan 8.180 nan 0.000 0.551 23 K N 0.307 120.706 120.400 -0.003 0.000 2.160 23 K HA -0.209 4.039 4.320 -0.120 0.000 0.206 23 K C 1.611 178.109 176.600 -0.169 0.000 1.047 23 K CA 1.830 58.070 56.287 -0.079 0.000 0.930 23 K CB -0.119 32.402 32.500 0.034 0.000 0.720 23 K HN 0.076 nan 8.250 nan 0.000 0.450 24 V N 0.672 120.496 119.914 -0.150 0.000 2.490 24 V HA -0.135 3.913 4.120 -0.120 0.000 0.238 24 V C 2.171 178.112 176.094 -0.255 0.000 1.056 24 V CA 0.678 62.912 62.300 -0.110 0.000 1.075 24 V CB -0.196 31.707 31.823 0.132 0.000 0.746 24 V HN 0.219 nan 8.190 nan 0.000 0.479 25 I N 1.736 122.106 120.570 -0.333 0.000 2.208 25 I HA -0.163 3.935 4.170 -0.120 0.000 0.245 25 I C 2.436 178.117 176.117 -0.726 0.000 1.097 25 I CA 2.191 63.236 61.300 -0.424 0.000 1.363 25 I CB -1.784 35.993 38.000 -0.372 0.000 1.051 25 I HN 0.436 nan 8.210 nan 0.000 0.413 26 G N 0.187 108.203 108.800 -1.307 0.000 2.848 26 G HA2 -0.093 3.795 3.960 -0.120 0.000 0.208 26 G HA3 -0.093 3.795 3.960 -0.120 0.000 0.208 26 G C 1.605 176.025 174.900 -0.800 0.000 1.152 26 G CA 0.785 44.858 45.100 -1.711 0.000 0.789 26 G HN 0.537 nan 8.290 nan 0.000 0.531 27 S N -0.841 114.541 115.700 -0.530 0.000 2.496 27 S HA 0.019 4.417 4.470 -0.120 0.000 0.224 27 S C 0.657 175.121 174.600 -0.226 0.000 0.996 27 S CA 0.621 58.641 58.200 -0.300 0.000 0.927 27 S CB 0.320 63.395 63.200 -0.209 0.000 0.774 27 S HN 0.149 nan 8.310 nan 0.000 0.524 28 D N 0.733 120.982 120.400 -0.252 0.000 2.443 28 D HA 0.347 4.915 4.640 -0.120 0.000 0.281 28 D C 0.578 176.760 176.300 -0.195 0.000 1.210 28 D CA -0.415 53.480 54.000 -0.175 0.000 0.875 28 D CB 0.730 41.447 40.800 -0.137 0.000 1.125 28 D HN 0.086 nan 8.370 nan 0.000 0.503 29 K N 1.187 121.470 120.400 -0.194 0.000 2.057 29 K HA -0.152 4.096 4.320 -0.120 0.000 0.207 29 K C 1.738 178.277 176.600 -0.103 0.000 1.049 29 K CA 0.857 57.035 56.287 -0.182 0.000 0.931 29 K CB 0.371 32.748 32.500 -0.205 0.000 0.714 29 K HN 0.207 nan 8.250 nan 0.000 0.440 30 K N 0.734 121.098 120.400 -0.061 0.000 2.001 30 K HA -0.125 4.123 4.320 -0.120 0.000 0.208 30 K C 2.234 178.801 176.600 -0.056 0.000 1.048 30 K CA 1.624 57.889 56.287 -0.036 0.000 0.932 30 K CB -0.341 32.150 32.500 -0.015 0.000 0.715 30 K HN 0.186 nan 8.250 nan 0.000 0.437 31 G N 1.003 109.761 108.800 -0.069 0.000 2.433 31 G HA2 -0.257 3.631 3.960 -0.120 0.000 0.216 31 G HA3 -0.257 3.631 3.960 -0.120 0.000 0.216 31 G C 1.322 176.167 174.900 -0.092 0.000 1.186 31 G CA 0.930 45.986 45.100 -0.073 0.000 0.779 31 G HN 0.317 nan 8.290 nan 0.000 0.543 32 N N 1.095 119.723 118.700 -0.121 0.000 2.354 32 N HA -0.046 4.622 4.740 -0.120 0.000 0.179 32 N C 2.324 177.754 175.510 -0.135 0.000 1.021 32 N CA 1.069 54.035 53.050 -0.140 0.000 0.887 32 N CB -0.533 37.843 38.487 -0.185 0.000 0.974 32 N HN 0.324 nan 8.380 nan 0.000 0.437 33 G N 0.973 109.702 108.800 -0.119 0.000 2.421 33 G HA2 -0.159 3.729 3.960 -0.120 0.000 0.216 33 G HA3 -0.159 3.729 3.960 -0.120 0.000 0.216 33 G C 1.689 176.523 174.900 -0.109 0.000 1.171 33 G CA 0.584 45.618 45.100 -0.109 0.000 0.775 33 G HN 0.167 nan 8.290 nan 0.000 0.543 34 V N 1.530 121.393 119.914 -0.086 0.000 2.358 34 V HA -0.092 3.956 4.120 -0.120 0.000 0.246 34 V C 3.315 179.343 176.094 -0.109 0.000 1.047 34 V CA 1.878 64.131 62.300 -0.079 0.000 1.035 34 V CB -0.736 31.060 31.823 -0.045 0.000 0.658 34 V HN 0.468 nan 8.190 nan 0.000 0.452 35 A N -0.298 122.458 122.820 -0.106 0.000 1.933 35 A HA -0.206 4.042 4.320 -0.120 0.000 0.218 35 A C 2.159 179.655 177.584 -0.147 0.000 1.175 35 A CA 2.043 54.014 52.037 -0.111 0.000 0.628 35 A CB -0.527 18.412 19.000 -0.101 0.000 0.814 35 A HN 0.439 nan 8.150 nan 0.000 0.444 36 L N -0.974 120.148 121.223 -0.169 0.000 2.005 36 L HA -0.138 4.130 4.340 -0.120 0.000 0.207 36 L C 2.477 179.174 176.870 -0.287 0.000 1.072 36 L CA 1.937 56.655 54.840 -0.203 0.000 0.744 36 L CB -0.454 41.490 42.059 -0.192 0.000 0.895 36 L HN 0.290 nan 8.230 nan 0.000 0.433 37 M N -0.831 118.565 119.600 -0.340 0.000 2.117 37 M HA -0.139 4.269 4.480 -0.120 0.000 0.262 37 M C 2.331 178.148 176.300 -0.805 0.000 1.065 37 M CA 2.140 57.057 55.300 -0.638 0.000 1.114 37 M CB -1.843 30.447 32.600 -0.517 0.000 1.361 37 M HN 0.550 nan 8.290 nan 0.000 0.408 38 T N -2.928 111.400 114.554 -0.377 0.000 2.867 38 T HA -0.080 4.197 4.350 -0.120 0.000 0.268 38 T C 1.762 176.378 174.700 -0.140 0.000 1.057 38 T CA 1.828 63.823 62.100 -0.174 0.000 1.136 38 T CB -0.784 68.057 68.868 -0.045 0.000 0.874 38 T HN 0.272 nan 8.240 nan 0.000 0.466 39 T N 2.072 116.521 114.554 -0.175 0.000 2.857 39 T HA 0.108 4.386 4.350 -0.120 0.000 0.266 39 T C 1.757 176.386 174.700 -0.118 0.000 1.048 39 T CA 0.997 63.029 62.100 -0.113 0.000 1.139 39 T CB -0.454 68.348 68.868 -0.110 0.000 0.874 39 T HN 0.258 nan 8.240 nan 0.000 0.455 40 L N 0.802 121.883 121.223 -0.236 0.000 2.012 40 L HA -0.024 4.244 4.340 -0.120 0.000 0.210 40 L C 1.850 178.708 176.870 -0.020 0.000 1.073 40 L CA 1.878 56.605 54.840 -0.190 0.000 0.748 40 L CB -0.872 40.979 42.059 -0.346 0.000 0.891 40 L HN 0.125 nan 8.230 nan 0.000 0.431 41 F N 0.124 120.052 119.950 -0.036 0.000 2.186 41 F HA -0.031 4.506 4.527 0.016 0.000 0.299 41 F C 2.574 178.371 175.800 -0.005 0.000 1.090 41 F CA 0.739 58.730 58.000 -0.015 0.000 1.307 41 F CB -1.752 37.221 39.000 -0.044 0.000 1.019 41 F HN 0.220 nan 8.300 nan 0.000 0.489 42 A N -0.076 122.840 122.820 0.160 0.000 1.898 42 A HA -0.131 4.117 4.320 -0.120 0.000 0.216 42 A C 1.887 179.510 177.584 0.065 0.000 1.181 42 A CA 1.888 53.978 52.037 0.089 0.000 0.620 42 A CB -0.663 18.365 19.000 0.046 0.000 0.819 42 A HN 0.243 nan 8.150 nan 0.000 0.442 43 D N -0.475 119.955 120.400 0.051 0.000 2.249 43 D HA 0.023 4.591 4.640 -0.120 0.000 0.205 43 D C -0.291 176.045 176.300 0.060 0.000 0.962 43 D CA 0.741 54.765 54.000 0.041 0.000 0.860 43 D CB -0.167 40.645 40.800 0.019 0.000 0.955 43 D HN 0.463 nan 8.370 nan 0.000 0.505 44 N N 0.478 119.233 118.700 0.092 0.000 2.752 44 N HA 0.058 4.726 4.740 -0.120 0.000 0.260 44 N C 0.917 176.520 175.510 0.156 0.000 1.562 44 N CA -0.138 52.980 53.050 0.114 0.000 0.788 44 N CB 1.142 39.703 38.487 0.122 0.000 1.192 44 N HN 0.005 nan 8.380 nan 0.000 0.503 45 Q N 0.802 120.671 119.800 0.115 0.000 2.197 45 Q HA -0.279 3.989 4.340 -0.120 0.000 0.207 45 Q C 1.266 177.316 176.000 0.083 0.000 0.984 45 Q CA 1.444 57.306 55.803 0.098 0.000 0.869 45 Q CB -0.144 28.624 28.738 0.049 0.000 0.906 45 Q HN 0.538 nan 8.270 nan 0.000 0.426 46 E N 1.817 122.068 120.200 0.084 0.000 2.204 46 E HA -0.202 4.076 4.350 -0.120 0.000 0.195 46 E C 1.797 178.451 176.600 0.089 0.000 0.990 46 E CA 1.809 58.242 56.400 0.054 0.000 0.821 46 E CB -0.637 29.097 29.700 0.056 0.000 0.750 46 E HN 0.613 nan 8.360 nan 0.000 0.477 47 T N -0.517 114.182 114.554 0.242 0.000 3.007 47 T HA 0.009 4.287 4.350 -0.120 0.000 0.270 47 T C 2.125 177.116 174.700 0.484 0.000 1.107 47 T CA 0.726 63.106 62.100 0.465 0.000 1.118 47 T CB -0.542 68.661 68.868 0.558 0.000 0.889 47 T HN 0.173 nan 8.240 nan 0.000 0.506 48 I N 1.750 122.443 120.570 0.206 0.000 2.454 48 I HA -0.042 4.055 4.170 -0.120 0.000 0.254 48 I C 2.933 179.048 176.117 -0.004 0.000 1.156 48 I CA 1.112 62.389 61.300 -0.037 0.000 1.433 48 I CB -0.833 37.007 38.000 -0.267 0.000 1.082 48 I HN 0.433 nan 8.210 nan 0.000 0.432 49 G N 0.277 109.013 108.800 -0.107 0.000 2.462 49 G HA2 -0.260 3.628 3.960 -0.120 0.000 0.220 49 G HA3 -0.260 3.628 3.960 -0.120 0.000 0.220 49 G C 1.270 175.995 174.900 -0.292 0.000 1.121 49 G CA 0.630 45.584 45.100 -0.244 0.000 0.758 49 G HN 0.373 nan 8.290 nan 0.000 0.559 50 Y N -1.068 119.161 120.300 -0.118 0.000 2.544 50 Y HA 0.313 4.816 4.550 -0.079 0.000 0.286 50 Y C 0.888 176.449 175.900 -0.564 0.000 1.141 50 Y CA -0.304 57.579 58.100 -0.362 0.000 1.299 50 Y CB 0.112 38.252 38.460 -0.533 0.000 1.030 50 Y HN 0.160 nan 8.280 nan 0.000 0.543 51 F N -0.418 119.568 119.950 0.060 0.000 2.923 51 F HA 0.303 4.716 4.527 -0.190 0.000 0.314 51 F C 1.660 177.414 175.800 -0.077 0.000 1.196 51 F CA -0.799 57.190 58.000 -0.019 0.000 1.320 51 F CB 0.065 39.047 39.000 -0.030 0.000 0.953 51 F HN -0.172 nan 8.300 nan 0.000 0.505 52 K N 1.105 121.525 120.400 0.032 0.000 2.103 52 K HA -0.197 4.051 4.320 -0.120 0.000 0.207 52 K C 2.296 178.907 176.600 0.019 0.000 1.048 52 K CA 1.238 57.525 56.287 0.000 0.000 0.930 52 K CB -0.031 32.454 32.500 -0.025 0.000 0.716 52 K HN 0.326 nan 8.250 nan 0.000 0.444 53 R N 0.717 121.238 120.500 0.035 0.000 2.159 53 R HA -0.080 4.187 4.340 -0.120 0.000 0.237 53 R C 2.116 178.448 176.300 0.052 0.000 1.131 53 R CA 0.907 57.031 56.100 0.041 0.000 0.982 53 R CB -0.114 30.214 30.300 0.047 0.000 0.868 53 R HN 0.226 nan 8.270 nan 0.000 0.453 54 L N -0.335 120.931 121.223 0.071 0.000 2.478 54 L HA 0.097 4.365 4.340 -0.120 0.000 0.223 54 L C 1.487 178.372 176.870 0.026 0.000 1.140 54 L CA 0.506 55.381 54.840 0.058 0.000 0.842 54 L CB -0.539 41.559 42.059 0.065 0.000 0.953 54 L HN 0.529 nan 8.230 nan 0.000 0.452 55 G N 0.656 109.462 108.800 0.009 0.000 2.509 55 G HA2 -0.347 3.541 3.960 -0.120 0.000 0.259 55 G HA3 -0.347 3.541 3.960 -0.120 0.000 0.259 55 G C -0.087 174.796 174.900 -0.029 0.000 1.169 55 G CA 0.100 45.196 45.100 -0.007 0.000 0.953 55 G HN 0.277 nan 8.290 nan 0.000 0.563 56 D N 1.845 122.232 120.400 -0.021 0.000 2.489 56 D HA 0.285 4.853 4.640 -0.120 0.000 0.237 56 D C 2.103 178.387 176.300 -0.026 0.000 1.212 56 D CA 0.615 54.598 54.000 -0.028 0.000 1.058 56 D CB 0.099 40.890 40.800 -0.015 0.000 1.098 56 D HN 1.081 nan 8.370 nan 0.000 0.509 57 V N 1.509 121.386 119.914 -0.061 0.000 3.186 57 V HA -0.169 3.879 4.120 -0.120 0.000 0.270 57 V C 1.920 178.022 176.094 0.012 0.000 1.149 57 V CA 1.557 63.835 62.300 -0.037 0.000 1.160 57 V CB -0.990 30.707 31.823 -0.210 0.000 0.758 57 V HN 0.449 nan 8.190 nan 0.000 0.516 58 S N -0.096 115.598 115.700 -0.010 0.000 2.489 58 S HA -0.114 4.284 4.470 -0.120 0.000 0.228 58 S C 1.798 176.408 174.600 0.016 0.000 0.995 58 S CA 0.995 59.201 58.200 0.008 0.000 0.934 58 S CB -0.484 62.712 63.200 -0.006 0.000 0.771 58 S HN 0.746 nan 8.310 nan 0.000 0.522 59 Q N 0.968 120.777 119.800 0.015 0.000 2.435 59 Q HA 0.224 4.492 4.340 -0.120 0.000 0.207 59 Q C 1.697 177.709 176.000 0.021 0.000 0.956 59 Q CA 0.283 56.095 55.803 0.015 0.000 0.917 59 Q CB -0.463 28.282 28.738 0.012 0.000 0.997 59 Q HN 0.735 nan 8.270 nan 0.000 0.497 60 G N 1.711 110.532 108.800 0.035 0.000 2.611 60 G HA2 -0.472 3.416 3.960 -0.120 0.000 0.301 60 G HA3 -0.472 3.416 3.960 -0.120 0.000 0.301 60 G C 0.657 175.573 174.900 0.027 0.000 1.233 60 G CA 0.622 45.743 45.100 0.035 0.000 0.993 60 G HN 0.352 nan 8.290 nan 0.000 0.553 61 M N 1.179 120.787 119.600 0.013 0.000 2.144 61 M HA 0.082 4.490 4.480 -0.120 0.000 0.260 61 M C 2.695 179.003 176.300 0.014 0.000 1.067 61 M CA 3.128 58.434 55.300 0.009 0.000 1.095 61 M CB -0.741 31.858 32.600 -0.001 0.000 1.365 61 M HN 1.402 nan 8.290 nan 0.000 0.406 62 A N -0.206 122.621 122.820 0.013 0.000 2.121 62 A HA -0.068 4.180 4.320 -0.120 0.000 0.218 62 A C 1.221 178.815 177.584 0.018 0.000 1.154 62 A CA 0.857 52.902 52.037 0.013 0.000 0.679 62 A CB -0.976 18.029 19.000 0.009 0.000 0.795 62 A HN 0.627 nan 8.150 nan 0.000 0.458 63 N N 0.974 119.688 118.700 0.024 0.000 2.399 63 N HA 0.009 4.677 4.740 -0.120 0.000 0.259 63 N C -0.320 175.212 175.510 0.037 0.000 1.160 63 N CA -0.061 53.007 53.050 0.029 0.000 0.946 63 N CB 0.491 38.998 38.487 0.034 0.000 1.156 63 N HN 0.184 nan 8.380 nan 0.000 0.489 64 D N 3.707 124.127 120.400 0.034 0.000 2.123 64 D HA -0.181 4.387 4.640 -0.120 0.000 0.196 64 D C 1.214 177.547 176.300 0.055 0.000 0.992 64 D CA 1.479 55.503 54.000 0.039 0.000 0.833 64 D CB 0.368 41.187 40.800 0.032 0.000 0.954 64 D HN 0.625 nan 8.370 nan 0.000 0.455 65 K N 0.035 120.470 120.400 0.059 0.000 2.057 65 K HA -0.110 4.138 4.320 -0.120 0.000 0.207 65 K C 2.119 178.788 176.600 0.114 0.000 1.049 65 K CA 0.385 56.721 56.287 0.082 0.000 0.931 65 K CB -0.193 32.350 32.500 0.070 0.000 0.714 65 K HN 0.047 nan 8.250 nan 0.000 0.440 66 L N 1.563 122.843 121.223 0.095 0.000 2.056 66 L HA -0.115 4.152 4.340 -0.120 0.000 0.207 66 L C 2.349 179.291 176.870 0.120 0.000 1.078 66 L CA 1.571 56.480 54.840 0.116 0.000 0.749 66 L CB -0.383 41.731 42.059 0.091 0.000 0.901 66 L HN 0.015 nan 8.230 nan 0.000 0.433 67 R N -0.774 119.774 120.500 0.080 0.000 2.075 67 R HA -0.103 4.165 4.340 -0.120 0.000 0.232 67 R C 2.196 178.538 176.300 0.070 0.000 1.126 67 R CA 1.351 57.487 56.100 0.059 0.000 0.963 67 R CB -0.767 29.557 30.300 0.040 0.000 0.858 67 R HN 0.535 nan 8.270 nan 0.000 0.435 68 G N -0.630 108.221 108.800 0.085 0.000 2.440 68 G HA2 -0.353 3.535 3.960 -0.120 0.000 0.218 68 G HA3 -0.353 3.535 3.960 -0.120 0.000 0.218 68 G C 1.248 176.207 174.900 0.099 0.000 1.154 68 G CA 1.357 46.507 45.100 0.084 0.000 0.767 68 G HN 0.524 nan 8.290 nan 0.000 0.552 69 H N 0.860 119.967 119.070 0.062 0.000 2.353 69 H HA -0.006 4.487 4.556 -0.105 0.000 0.300 69 H C 2.716 178.074 175.328 0.051 0.000 1.090 69 H CA 2.008 58.100 56.048 0.074 0.000 1.327 69 H CB -0.070 29.748 29.762 0.093 0.000 1.383 69 H HN 0.288 nan 8.280 nan 0.000 0.508 70 S N -0.073 115.622 115.700 -0.009 0.000 2.368 70 S HA -0.102 4.295 4.470 -0.120 0.000 0.225 70 S C 2.277 176.830 174.600 -0.077 0.000 1.030 70 S CA 1.327 59.481 58.200 -0.075 0.000 0.999 70 S CB -0.204 62.990 63.200 -0.009 0.000 0.844 70 S HN 0.402 nan 8.310 nan 0.000 0.459 71 I N 1.463 122.030 120.570 -0.005 0.000 2.226 71 I HA -0.180 3.918 4.170 -0.120 0.000 0.245 71 I C 2.454 178.658 176.117 0.146 0.000 1.100 71 I CA 1.154 62.497 61.300 0.071 0.000 1.374 71 I CB -0.745 37.326 38.000 0.118 0.000 1.057 71 I HN 0.266 nan 8.210 nan 0.000 0.413 72 T N 1.327 115.920 114.554 0.066 0.000 2.788 72 T HA -0.179 4.099 4.350 -0.120 0.000 0.268 72 T C 1.948 176.635 174.700 -0.021 0.000 1.044 72 T CA 1.172 63.316 62.100 0.073 0.000 1.139 72 T CB -0.335 68.534 68.868 0.002 0.000 0.867 72 T HN 0.345 nan 8.240 nan 0.000 0.454 73 L N 0.401 121.515 121.223 -0.181 0.000 2.083 73 L HA -0.087 4.181 4.340 -0.120 0.000 0.209 73 L C 2.206 178.976 176.870 -0.167 0.000 1.083 73 L CA 1.349 56.053 54.840 -0.226 0.000 0.752 73 L CB -0.340 41.556 42.059 -0.272 0.000 0.899 73 L HN 0.178 nan 8.230 nan 0.000 0.433 74 M N -1.300 118.247 119.600 -0.087 0.000 2.296 74 M HA -0.178 4.230 4.480 -0.120 0.000 0.265 74 M C 2.015 178.246 176.300 -0.115 0.000 1.064 74 M CA 1.517 56.795 55.300 -0.036 0.000 1.109 74 M CB -1.085 31.479 32.600 -0.060 0.000 1.396 74 M HN 0.312 nan 8.290 nan 0.000 0.430 75 Y N 0.112 120.393 120.300 -0.032 0.000 2.516 75 Y HA 0.066 4.542 4.550 -0.122 0.000 0.291 75 Y C 2.456 178.240 175.900 -0.194 0.000 1.131 75 Y CA 0.907 58.987 58.100 -0.034 0.000 1.281 75 Y CB -0.594 37.865 38.460 -0.001 0.000 1.013 75 Y HN 0.242 nan 8.280 nan 0.000 0.554 76 A N -0.136 122.502 122.820 -0.303 0.000 1.897 76 A HA -0.083 4.165 4.320 -0.120 0.000 0.215 76 A C 2.108 179.056 177.584 -1.059 0.000 1.181 76 A CA 1.153 52.688 52.037 -0.837 0.000 0.620 76 A CB -0.832 17.443 19.000 -1.209 0.000 0.821 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 L N -0.944 119.855 121.223 -0.707 0.000 2.093 77 L HA -0.202 4.066 4.340 -0.120 0.000 0.208 77 L C 2.818 179.220 176.870 -0.781 0.000 1.085 77 L CA 1.597 56.037 54.840 -0.667 0.000 0.755 77 L CB -0.480 41.304 42.059 -0.459 0.000 0.904 77 L HN 0.483 nan 8.230 nan 0.000 0.435 78 Q N 0.783 120.236 119.800 -0.579 0.000 2.096 78 Q HA -0.250 4.018 4.340 -0.120 0.000 0.204 78 Q C 2.004 177.873 176.000 -0.217 0.000 0.982 78 Q CA 1.962 57.561 55.803 -0.340 0.000 0.850 78 Q CB -0.275 28.498 28.738 0.058 0.000 0.901 78 Q HN 0.334 nan 8.270 nan 0.000 0.422 79 N N -0.604 117.997 118.700 -0.166 0.000 2.043 79 N HA -0.157 4.510 4.740 -0.120 0.000 0.193 79 N C 1.379 176.919 175.510 0.050 0.000 1.037 79 N CA 1.607 54.643 53.050 -0.024 0.000 0.851 79 N CB -0.380 38.131 38.487 0.041 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.335 121.220 119.950 -0.108 0.000 2.095 80 F HA -0.103 4.351 4.527 -0.122 0.000 0.298 80 F C 2.381 178.049 175.800 -0.220 0.000 1.104 80 F CA 0.365 58.276 58.000 -0.148 0.000 1.232 80 F CB -0.995 37.895 39.000 -0.183 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.266 120.743 120.570 -0.154 0.000 2.208 81 I HA -0.258 3.840 4.170 -0.120 0.000 0.245 81 I C 1.897 177.946 176.117 -0.113 0.000 1.097 81 I CA 1.507 62.657 61.300 -0.250 0.000 1.363 81 I CB -1.246 36.436 38.000 -0.530 0.000 1.051 81 I HN 0.101 nan 8.210 nan 0.000 0.413 82 D N 0.364 120.726 120.400 -0.064 0.000 2.264 82 D HA -0.127 4.441 4.640 -0.120 0.000 0.208 82 D C 1.902 178.206 176.300 0.007 0.000 0.966 82 D CA 0.759 54.758 54.000 -0.002 0.000 0.864 82 D CB -0.038 40.781 40.800 0.031 0.000 0.933 82 D HN 0.359 nan 8.370 nan 0.000 0.499 83 Q N -0.111 119.696 119.800 0.012 0.000 2.319 83 Q HA 0.174 4.442 4.340 -0.120 0.000 0.202 83 Q C 2.193 178.179 176.000 -0.024 0.000 0.896 83 Q CA -0.139 55.670 55.803 0.010 0.000 0.942 83 Q CB 0.251 29.011 28.738 0.037 0.000 1.083 83 Q HN 0.370 nan 8.270 nan 0.000 0.510 84 L N 0.638 121.834 121.223 -0.045 0.000 2.129 84 L HA -0.205 4.063 4.340 -0.120 0.000 0.212 84 L C 1.215 178.055 176.870 -0.050 0.000 1.087 84 L CA 1.197 55.995 54.840 -0.070 0.000 0.757 84 L CB -0.201 41.803 42.059 -0.091 0.000 0.896 84 L HN 0.124 nan 8.230 nan 0.000 0.434 85 D N -0.580 119.803 120.400 -0.028 0.000 2.355 85 D HA -0.041 4.527 4.640 -0.120 0.000 0.218 85 D C 0.572 176.866 176.300 -0.010 0.000 1.004 85 D CA 0.572 54.562 54.000 -0.017 0.000 0.880 85 D CB -0.012 40.784 40.800 -0.007 0.000 0.911 85 D HN 0.165 nan 8.370 nan 0.000 0.528 86 N N 0.368 119.062 118.700 -0.011 0.000 2.664 86 N HA 0.139 4.807 4.740 -0.120 0.000 0.257 86 N C -2.185 173.321 175.510 -0.007 0.000 1.108 86 N CA -1.775 51.275 53.050 0.001 0.000 0.822 86 N CB 2.041 40.532 38.487 0.007 0.000 1.199 86 N HN -0.287 nan 8.380 nan 0.000 0.529 87 P HA -0.133 nan 4.420 nan 0.000 0.217 87 P C 0.604 177.891 177.300 -0.022 0.000 1.151 87 P CA 1.203 64.297 63.100 -0.009 0.000 0.849 87 P CB 0.483 32.225 31.700 0.071 0.000 0.787 88 D N -0.847 119.598 120.400 0.074 0.000 2.117 88 D HA -0.144 4.424 4.640 -0.120 0.000 0.197 88 D C 1.466 177.766 176.300 -0.001 0.000 0.987 88 D CA 1.167 55.225 54.000 0.097 0.000 0.829 88 D CB -0.615 40.257 40.800 0.120 0.000 0.961 88 D HN 0.207 nan 8.370 nan 0.000 0.460 89 D N 0.296 120.692 120.400 -0.006 0.000 2.149 89 D HA -0.079 4.489 4.640 -0.120 0.000 0.201 89 D C 2.219 178.497 176.300 -0.036 0.000 0.972 89 D CA 0.114 54.108 54.000 -0.011 0.000 0.835 89 D CB -0.289 40.515 40.800 0.006 0.000 0.966 89 D HN 0.109 nan 8.370 nan 0.000 0.476 90 L N 0.856 122.040 121.223 -0.066 0.000 2.012 90 L HA -0.164 4.103 4.340 -0.120 0.000 0.210 90 L C 2.221 178.985 176.870 -0.177 0.000 1.073 90 L CA 1.420 56.197 54.840 -0.104 0.000 0.748 90 L CB -0.528 41.443 42.059 -0.146 0.000 0.891 90 L HN -0.136 nan 8.230 nan 0.000 0.431 91 V N -0.169 119.587 119.914 -0.264 0.000 2.287 91 V HA -0.369 3.679 4.120 -0.120 0.000 0.248 91 V C 2.881 178.848 176.094 -0.212 0.000 1.053 91 V CA 1.808 63.890 62.300 -0.362 0.000 1.027 91 V CB -1.068 30.314 31.823 -0.736 0.000 0.646 91 V HN 0.879 nan 8.190 nan 0.000 0.447 92 C N -1.267 117.955 119.300 -0.130 0.000 2.435 92 C HA -0.028 4.360 4.460 -0.120 0.000 0.279 92 C C 2.509 177.467 174.990 -0.053 0.000 1.321 92 C CA 0.465 59.440 59.018 -0.072 0.000 1.752 92 C CB -1.325 26.393 27.740 -0.036 0.000 1.959 92 C HN 0.318 nan 8.230 nan 0.000 0.500 93 V N 1.173 121.077 119.914 -0.016 0.000 2.379 93 V HA -0.116 3.932 4.120 -0.120 0.000 0.245 93 V C 2.864 179.055 176.094 0.162 0.000 1.044 93 V CA 2.023 64.363 62.300 0.066 0.000 1.036 93 V CB -0.459 31.485 31.823 0.201 0.000 0.664 93 V HN 0.530 nan 8.190 nan 0.000 0.453 94 V N -0.048 119.888 119.914 0.037 0.000 2.343 94 V HA -0.258 3.790 4.120 -0.120 0.000 0.247 94 V C 2.398 178.487 176.094 -0.008 0.000 1.051 94 V CA 2.050 64.315 62.300 -0.058 0.000 1.036 94 V CB -0.600 31.019 31.823 -0.340 0.000 0.654 94 V HN 0.619 nan 8.190 nan 0.000 0.451 95 E N -0.226 119.937 120.200 -0.062 0.000 2.106 95 E HA -0.225 4.053 4.350 -0.120 0.000 0.192 95 E C 2.329 178.916 176.600 -0.021 0.000 0.984 95 E CA 0.908 57.277 56.400 -0.051 0.000 0.806 95 E CB -0.178 29.483 29.700 -0.066 0.000 0.750 95 E HN 0.357 nan 8.360 nan 0.000 0.458 96 K N 0.983 121.352 120.400 -0.052 0.000 2.009 96 K HA -0.164 4.084 4.320 -0.120 0.000 0.210 96 K C 1.898 178.448 176.600 -0.084 0.000 1.049 96 K CA 1.396 57.612 56.287 -0.119 0.000 0.929 96 K CB -0.393 31.962 32.500 -0.242 0.000 0.714 96 K HN 0.119 nan 8.250 nan 0.000 0.440 97 F N 0.939 120.962 119.950 0.122 0.000 2.171 97 F HA -0.190 4.265 4.527 -0.120 0.000 0.300 97 F C 2.484 178.396 175.800 0.187 0.000 1.090 97 F CA 1.001 59.115 58.000 0.190 0.000 1.293 97 F CB -0.268 38.912 39.000 0.299 0.000 1.013 97 F HN 0.155 nan 8.300 nan 0.000 0.486 98 A N -0.177 122.776 122.820 0.222 0.000 1.933 98 A HA -0.121 4.126 4.320 -0.120 0.000 0.218 98 A C 2.284 179.946 177.584 0.131 0.000 1.175 98 A CA 1.585 53.682 52.037 0.099 0.000 0.628 98 A CB -1.149 17.834 19.000 -0.029 0.000 0.814 98 A HN 0.173 nan 8.150 nan 0.000 0.444 99 V N 0.969 120.944 119.914 0.101 0.000 2.282 99 V HA -0.352 3.696 4.120 -0.120 0.000 0.249 99 V C 2.208 178.359 176.094 0.095 0.000 1.057 99 V CA 2.494 64.837 62.300 0.070 0.000 1.032 99 V CB -1.218 30.625 31.823 0.034 0.000 0.645 99 V HN 0.662 nan 8.190 nan 0.000 0.447 100 N N -0.599 118.189 118.700 0.146 0.000 2.166 100 N HA -0.158 4.510 4.740 -0.120 0.000 0.186 100 N C 1.716 177.231 175.510 0.008 0.000 1.019 100 N CA 1.423 54.528 53.050 0.093 0.000 0.856 100 N CB -0.316 38.256 38.487 0.142 0.000 0.993 100 N HN 0.637 nan 8.380 nan 0.000 0.426 101 H N -0.487 118.645 119.070 0.103 0.000 2.482 101 H HA 0.226 4.709 4.556 -0.123 0.000 0.286 101 H C 1.694 177.037 175.328 0.025 0.000 1.017 101 H CA 0.530 56.625 56.048 0.078 0.000 1.322 101 H CB 0.119 29.958 29.762 0.128 0.000 1.426 101 H HN 0.177 nan 8.280 nan 0.000 0.546 102 I N -0.179 120.462 120.570 0.118 0.000 2.252 102 I HA -0.220 3.878 4.170 -0.120 0.000 0.245 102 I C 1.875 178.013 176.117 0.036 0.000 1.102 102 I CA 1.301 62.635 61.300 0.058 0.000 1.385 102 I CB -0.228 37.795 38.000 0.038 0.000 1.064 102 I HN 0.214 nan 8.210 nan 0.000 0.414 103 T N 0.560 115.132 114.554 0.030 0.000 2.849 103 T HA -0.148 4.130 4.350 -0.120 0.000 0.270 103 T C 1.630 176.334 174.700 0.007 0.000 1.066 103 T CA 1.178 63.287 62.100 0.015 0.000 1.130 103 T CB -0.263 68.612 68.868 0.011 0.000 0.864 103 T HN 0.321 nan 8.240 nan 0.000 0.481 104 R N 0.662 121.158 120.500 -0.008 0.000 2.426 104 R HA 0.230 4.498 4.340 -0.120 0.000 0.263 104 R C 0.207 176.508 176.300 0.003 0.000 0.961 104 R CA -0.107 55.982 56.100 -0.020 0.000 1.086 104 R CB 0.065 30.312 30.300 -0.088 0.000 1.186 104 R HN 0.285 nan 8.270 nan 0.000 0.537 105 K N 0.775 121.187 120.400 0.021 0.000 3.035 105 K HA -0.159 4.089 4.320 -0.120 0.000 0.262 105 K C -0.487 176.123 176.600 0.017 0.000 1.024 105 K CA 0.513 56.823 56.287 0.039 0.000 0.748 105 K CB -0.831 31.712 32.500 0.071 0.000 1.247 105 K HN 0.164 nan 8.250 nan 0.000 0.482 106 I N 1.829 122.388 120.570 -0.018 0.000 2.337 106 I HA 0.033 4.131 4.170 -0.120 0.000 0.291 106 I C 1.387 177.526 176.117 0.037 0.000 1.046 106 I CA -0.047 61.222 61.300 -0.053 0.000 1.324 106 I CB 0.620 38.632 38.000 0.019 0.000 1.409 106 I HN 0.219 nan 8.210 nan 0.000 0.494 107 S N 5.095 120.821 115.700 0.042 0.000 2.624 107 S HA 0.442 4.840 4.470 -0.120 0.000 0.263 107 S C 1.314 175.962 174.600 0.080 0.000 1.287 107 S CA -0.056 58.177 58.200 0.055 0.000 0.990 107 S CB 1.502 64.740 63.200 0.062 0.000 0.950 107 S HN 0.672 nan 8.310 nan 0.000 0.561 108 A N 1.391 124.241 122.820 0.050 0.000 1.933 108 A HA 0.163 4.410 4.320 -0.120 0.000 0.218 108 A C 2.358 180.011 177.584 0.115 0.000 1.175 108 A CA 1.717 53.788 52.037 0.056 0.000 0.628 108 A CB -1.637 17.369 19.000 0.009 0.000 0.814 108 A HN 1.321 nan 8.150 nan 0.000 0.444 109 A N -0.461 122.414 122.820 0.092 0.000 1.898 109 A HA -0.099 4.149 4.320 -0.120 0.000 0.216 109 A C 1.967 179.619 177.584 0.113 0.000 1.181 109 A CA 1.974 54.067 52.037 0.093 0.000 0.620 109 A CB -0.418 18.626 19.000 0.074 0.000 0.819 109 A HN 0.523 nan 8.150 nan 0.000 0.442 110 E N -0.894 119.378 120.200 0.121 0.000 2.072 110 E HA -0.141 4.137 4.350 -0.120 0.000 0.191 110 E C 1.619 178.293 176.600 0.124 0.000 0.985 110 E CA 1.211 57.682 56.400 0.118 0.000 0.801 110 E CB -0.414 29.335 29.700 0.081 0.000 0.750 110 E HN 0.550 nan 8.360 nan 0.000 0.452 111 F N 0.123 120.077 119.950 0.007 0.000 2.171 111 F HA -0.023 4.435 4.527 -0.117 0.000 0.300 111 F C 1.994 177.805 175.800 0.018 0.000 1.090 111 F CA 1.693 59.696 58.000 0.004 0.000 1.293 111 F CB -0.390 38.593 39.000 -0.029 0.000 1.013 111 F HN 0.150 nan 8.300 nan 0.000 0.486 112 G N -0.257 108.670 108.800 0.212 0.000 2.535 112 G HA2 -0.230 3.658 3.960 -0.120 0.000 0.218 112 G HA3 -0.230 3.658 3.960 -0.120 0.000 0.218 112 G C 1.585 176.512 174.900 0.045 0.000 1.122 112 G CA 0.346 45.526 45.100 0.133 0.000 0.769 112 G HN 0.323 nan 8.290 nan 0.000 0.549 113 K N -0.496 119.917 120.400 0.021 0.000 2.442 113 K HA 0.055 4.303 4.320 -0.120 0.000 0.198 113 K C 1.895 178.472 176.600 -0.038 0.000 1.042 113 K CA 0.122 56.416 56.287 0.012 0.000 0.958 113 K CB -0.009 32.518 32.500 0.045 0.000 0.766 113 K HN 0.332 nan 8.250 nan 0.000 0.474 114 I N 1.604 122.109 120.570 -0.109 0.000 2.928 114 I HA -0.163 3.935 4.170 -0.120 0.000 0.266 114 I C 1.063 177.133 176.117 -0.079 0.000 1.234 114 I CA 1.068 62.279 61.300 -0.148 0.000 1.483 114 I CB -0.206 37.619 38.000 -0.291 0.000 1.097 114 I HN 0.142 nan 8.210 nan 0.000 0.455 115 N N 0.083 118.769 118.700 -0.023 0.000 2.104 115 N HA -0.157 4.511 4.740 -0.120 0.000 0.190 115 N C 1.950 177.460 175.510 0.001 0.000 1.024 115 N CA 1.195 54.255 53.050 0.017 0.000 0.853 115 N CB -0.437 38.079 38.487 0.049 0.000 1.008 115 N HN 0.498 nan 8.380 nan 0.000 0.424 116 G N 1.620 110.416 108.800 -0.007 0.000 2.433 116 G HA2 -0.161 3.726 3.960 -0.120 0.000 0.216 116 G HA3 -0.161 3.726 3.960 -0.120 0.000 0.216 116 G C -0.802 174.076 174.900 -0.035 0.000 1.186 116 G CA 0.639 45.733 45.100 -0.010 0.000 0.779 116 G HN 0.273 nan 8.290 nan 0.000 0.543 117 P HA -0.058 nan 4.420 nan 0.000 0.215 117 P C 1.930 179.161 177.300 -0.114 0.000 1.153 117 P CA 0.778 63.821 63.100 -0.095 0.000 0.853 117 P CB -0.054 31.569 31.700 -0.130 0.000 0.788 118 I N -0.532 119.965 120.570 -0.121 0.000 2.226 118 I HA -0.265 3.833 4.170 -0.120 0.000 0.245 118 I C 2.468 178.502 176.117 -0.140 0.000 1.100 118 I CA 1.499 62.691 61.300 -0.179 0.000 1.374 118 I CB -0.443 37.455 38.000 -0.171 0.000 1.057 118 I HN -0.047 nan 8.210 nan 0.000 0.413 119 K N 1.434 121.801 120.400 -0.056 0.000 2.057 119 K HA -0.208 4.040 4.320 -0.120 0.000 0.207 119 K C 2.094 178.684 176.600 -0.017 0.000 1.049 119 K CA 1.481 57.764 56.287 -0.008 0.000 0.931 119 K CB 0.063 32.577 32.500 0.024 0.000 0.714 119 K HN 0.227 nan 8.250 nan 0.000 0.440 120 K N 0.105 120.484 120.400 -0.036 0.000 2.057 120 K HA -0.077 4.171 4.320 -0.120 0.000 0.206 120 K C 2.032 178.602 176.600 -0.050 0.000 1.050 120 K CA 1.255 57.521 56.287 -0.035 0.000 0.935 120 K CB 0.010 32.486 32.500 -0.041 0.000 0.715 120 K HN -0.009 nan 8.250 nan 0.000 0.439 121 V N 2.030 121.892 119.914 -0.087 0.000 2.358 121 V HA -0.226 3.822 4.120 -0.120 0.000 0.246 121 V C 2.250 178.298 176.094 -0.078 0.000 1.047 121 V CA 1.503 63.741 62.300 -0.104 0.000 1.035 121 V CB -0.406 31.320 31.823 -0.162 0.000 0.658 121 V HN 0.258 nan 8.190 nan 0.000 0.452 122 L N 0.156 121.329 121.223 -0.082 0.000 2.017 122 L HA -0.179 4.089 4.340 -0.120 0.000 0.208 122 L C 2.728 179.662 176.870 0.107 0.000 1.073 122 L CA 1.723 56.569 54.840 0.011 0.000 0.745 122 L CB -0.787 41.273 42.059 0.002 0.000 0.894 122 L HN 0.360 nan 8.230 nan 0.000 0.432 123 A N -0.074 122.778 122.820 0.053 0.000 1.972 123 A HA -0.222 4.026 4.320 -0.120 0.000 0.219 123 A C 2.490 180.074 177.584 0.000 0.000 1.169 123 A CA 1.886 53.945 52.037 0.036 0.000 0.635 123 A CB -0.683 18.331 19.000 0.024 0.000 0.810 123 A HN 0.553 nan 8.150 nan 0.000 0.446 124 S N -0.508 115.186 115.700 -0.010 0.000 2.447 124 S HA -0.080 4.317 4.470 -0.120 0.000 0.233 124 S C 1.259 175.838 174.600 -0.034 0.000 1.006 124 S CA 1.238 59.421 58.200 -0.028 0.000 0.957 124 S CB -0.107 63.070 63.200 -0.039 0.000 0.773 124 S HN 0.445 nan 8.310 nan 0.000 0.507 125 K N 1.449 121.845 120.400 -0.007 0.000 2.397 125 K HA 0.280 4.528 4.320 -0.120 0.000 0.202 125 K C -0.134 176.344 176.600 -0.203 0.000 1.022 125 K CA -0.152 56.117 56.287 -0.030 0.000 1.141 125 K CB -0.368 32.196 32.500 0.107 0.000 0.857 125 K HN 0.358 nan 8.250 nan 0.000 0.514 126 N N 0.575 119.176 118.700 -0.166 0.000 2.776 126 N HA -0.173 4.495 4.740 -0.120 0.000 0.249 126 N C -1.138 174.140 175.510 -0.387 0.000 1.111 126 N CA 0.609 53.509 53.050 -0.251 0.000 0.711 126 N CB -1.744 36.573 38.487 -0.283 0.000 1.065 126 N HN 0.141 nan 8.380 nan 0.000 0.556 127 F N 1.166 121.054 119.950 -0.104 0.000 2.361 127 F HA 0.517 4.971 4.527 -0.121 0.000 0.364 127 F C 1.692 177.544 175.800 0.087 0.000 1.120 127 F CA -0.284 57.632 58.000 -0.140 0.000 1.102 127 F CB 1.082 39.880 39.000 -0.336 0.000 1.183 127 F HN 0.001 nan 8.300 nan 0.000 0.476 128 G N 2.027 111.034 108.800 0.345 0.000 2.525 128 G HA2 -0.009 3.878 3.960 -0.120 0.000 0.276 128 G HA3 -0.009 3.878 3.960 -0.120 0.000 0.276 128 G C 0.733 175.805 174.900 0.287 0.000 1.388 128 G CA -0.394 44.864 45.100 0.264 0.000 1.050 128 G HN 0.552 nan 8.290 nan 0.000 0.520 129 D N -0.645 119.859 120.400 0.174 0.000 2.158 129 D HA -0.152 4.415 4.640 -0.120 0.000 0.197 129 D C 2.075 178.449 176.300 0.124 0.000 0.995 129 D CA 1.220 55.300 54.000 0.133 0.000 0.846 129 D CB -0.056 40.794 40.800 0.082 0.000 0.941 129 D HN 0.547 nan 8.370 nan 0.000 0.456 130 K N 0.009 120.464 120.400 0.092 0.000 2.044 130 K HA -0.219 4.029 4.320 -0.120 0.000 0.210 130 K C 2.101 178.656 176.600 -0.075 0.000 1.049 130 K CA 1.290 57.549 56.287 -0.047 0.000 0.927 130 K CB -0.212 32.186 32.500 -0.170 0.000 0.713 130 K HN 0.164 nan 8.250 nan 0.000 0.443 131 Y N 0.121 120.526 120.300 0.176 0.000 2.263 131 Y HA -0.044 4.433 4.550 -0.121 0.000 0.292 131 Y C 2.403 178.479 175.900 0.295 0.000 1.130 131 Y CA 1.010 59.252 58.100 0.237 0.000 1.179 131 Y CB -0.382 38.247 38.460 0.281 0.000 0.998 131 Y HN 0.208 nan 8.280 nan 0.000 0.532 132 A N 0.583 123.614 122.820 0.351 0.000 1.902 132 A HA -0.204 4.044 4.320 -0.120 0.000 0.217 132 A C 2.024 179.741 177.584 0.223 0.000 1.181 132 A CA 1.885 54.081 52.037 0.265 0.000 0.623 132 A CB -0.632 18.469 19.000 0.168 0.000 0.818 132 A HN 0.437 nan 8.150 nan 0.000 0.443 133 N N 0.527 119.315 118.700 0.147 0.000 2.188 133 N HA -0.096 4.572 4.740 -0.120 0.000 0.184 133 N C 1.860 177.411 175.510 0.068 0.000 1.018 133 N CA 1.463 54.565 53.050 0.086 0.000 0.858 133 N CB -0.526 37.984 38.487 0.040 0.000 0.989 133 N HN 0.488 nan 8.380 nan 0.000 0.426 134 A N 0.132 122.989 122.820 0.062 0.000 1.898 134 A HA -0.094 4.154 4.320 -0.120 0.000 0.216 134 A C 2.007 179.551 177.584 -0.067 0.000 1.181 134 A CA 0.878 52.892 52.037 -0.038 0.000 0.620 134 A CB -0.991 17.955 19.000 -0.090 0.000 0.819 134 A HN 0.348 nan 8.150 nan 0.000 0.442 135 W N -0.286 121.031 121.300 0.028 0.000 2.402 135 W HA 0.063 4.651 4.660 -0.119 0.000 0.286 135 W C 2.657 179.188 176.519 0.020 0.000 1.221 135 W CA 1.202 58.563 57.345 0.026 0.000 1.257 135 W CB -0.054 29.430 29.460 0.041 0.000 1.120 135 W HN 0.382 nan 8.180 nan 0.000 0.551 136 A N 0.126 123.076 122.820 0.217 0.000 1.969 136 A HA -0.181 4.066 4.320 -0.120 0.000 0.218 136 A C 1.851 179.478 177.584 0.071 0.000 1.169 136 A CA 1.595 53.714 52.037 0.138 0.000 0.635 136 A CB -0.492 18.570 19.000 0.104 0.000 0.810 136 A HN 0.281 nan 8.150 nan 0.000 0.445 137 K N -1.003 119.409 120.400 0.021 0.000 2.155 137 K HA -0.014 4.234 4.320 -0.120 0.000 0.203 137 K C 1.835 178.395 176.600 -0.068 0.000 1.052 137 K CA 1.043 57.312 56.287 -0.031 0.000 0.948 137 K CB -0.215 32.249 32.500 -0.059 0.000 0.728 137 K HN 0.392 nan 8.250 nan 0.000 0.448 138 L N 0.660 121.827 121.223 -0.093 0.000 2.056 138 L HA -0.117 4.150 4.340 -0.120 0.000 0.207 138 L C 1.864 178.698 176.870 -0.060 0.000 1.078 138 L CA 1.479 56.232 54.840 -0.145 0.000 0.749 138 L CB -0.324 41.591 42.059 -0.241 0.000 0.901 138 L HN -0.113 nan 8.230 nan 0.000 0.433 139 V N 0.317 120.276 119.914 0.073 0.000 2.392 139 V HA -0.304 3.743 4.120 -0.120 0.000 0.249 139 V C 2.812 178.946 176.094 0.065 0.000 1.059 139 V CA 1.579 63.978 62.300 0.164 0.000 1.051 139 V CB -1.375 30.588 31.823 0.233 0.000 0.658 139 V HN 0.615 nan 8.190 nan 0.000 0.455 140 A N -0.334 122.496 122.820 0.016 0.000 2.019 140 A HA -0.144 4.104 4.320 -0.120 0.000 0.219 140 A C 2.355 179.885 177.584 -0.089 0.000 1.164 140 A CA 1.890 53.914 52.037 -0.023 0.000 0.644 140 A CB -0.537 18.452 19.000 -0.018 0.000 0.805 140 A HN 0.375 nan 8.150 nan 0.000 0.449 141 V N -0.481 119.353 119.914 -0.134 0.000 2.427 141 V HA -0.206 3.842 4.120 -0.120 0.000 0.248 141 V C 2.526 178.474 176.094 -0.244 0.000 1.051 141 V CA 1.919 64.102 62.300 -0.196 0.000 1.048 141 V CB -0.680 30.988 31.823 -0.257 0.000 0.666 141 V HN 0.388 nan 8.190 nan 0.000 0.456 142 V N -0.429 119.317 119.914 -0.280 0.000 2.358 142 V HA -0.276 3.772 4.120 -0.120 0.000 0.246 142 V C 2.428 178.277 176.094 -0.409 0.000 1.047 142 V CA 1.802 63.867 62.300 -0.391 0.000 1.035 142 V CB -0.759 30.767 31.823 -0.495 0.000 0.658 142 V HN 0.556 nan 8.190 nan 0.000 0.452 143 Q N 0.117 119.736 119.800 -0.302 0.000 2.181 143 Q HA -0.176 4.092 4.340 -0.120 0.000 0.205 143 Q C 2.351 178.261 176.000 -0.150 0.000 0.980 143 Q CA 1.669 57.347 55.803 -0.208 0.000 0.862 143 Q CB -0.421 28.282 28.738 -0.059 0.000 0.905 143 Q HN 0.678 nan 8.270 nan 0.000 0.429 144 A N 0.670 123.408 122.820 -0.137 0.000 2.070 144 A HA -0.022 4.226 4.320 -0.120 0.000 0.220 144 A C 2.060 179.581 177.584 -0.105 0.000 1.159 144 A CA 1.413 53.389 52.037 -0.102 0.000 0.656 144 A CB -0.316 18.626 19.000 -0.096 0.000 0.800 144 A HN 0.368 nan 8.150 nan 0.000 0.453 145 A N -1.150 121.583 122.820 -0.145 0.000 2.267 145 A HA 0.522 4.769 4.320 -0.120 0.000 0.213 145 A C 0.944 178.463 177.584 -0.108 0.000 1.192 145 A CA -0.137 51.825 52.037 -0.124 0.000 0.851 145 A CB -0.102 18.811 19.000 -0.145 0.000 0.881 145 A HN 0.406 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.145 121.223 -0.130 0.000 2.949 146 L HA 0.000 4.268 4.340 -0.120 0.000 0.249 146 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 146 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502