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 1l8i_1_A DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.709 174.700 0.015 0.000 1.109 12 T CA 0.000 62.109 62.100 0.014 0.000 1.349 12 T CB 0.000 68.880 68.868 0.020 0.000 0.612 13 N N 0.666 119.374 118.700 0.012 0.000 2.216 13 N HA 0.061 4.806 4.740 0.008 0.000 0.183 13 N C 0.703 176.222 175.510 0.015 0.000 1.017 13 N CA 0.027 53.084 53.050 0.011 0.000 0.861 13 N CB -0.183 38.308 38.487 0.007 0.000 0.986 13 N HN 0.558 nan 8.380 nan 0.000 0.428 14 L N 1.729 122.961 121.223 0.015 0.000 2.557 14 L HA -0.106 4.239 4.340 0.008 0.000 0.308 14 L C 0.300 177.189 176.870 0.031 0.000 1.283 14 L CA 0.379 55.230 54.840 0.017 0.000 0.847 14 L CB 0.043 42.111 42.059 0.015 0.000 1.088 14 L HN 0.180 nan 8.230 nan 0.000 0.537 15 L N 0.566 121.806 121.223 0.029 0.000 2.331 15 L HA 0.404 4.749 4.340 0.008 0.000 0.268 15 L C -0.398 176.520 176.870 0.079 0.000 1.015 15 L CA -0.860 54.012 54.840 0.053 0.000 0.807 15 L CB 0.909 42.986 42.059 0.031 0.000 1.293 15 L HN 0.390 nan 8.230 nan 0.000 0.451 16 Y N 0.302 120.600 120.300 -0.004 0.000 2.319 16 Y HA 0.367 4.921 4.550 0.008 0.000 0.328 16 Y C 0.021 175.918 175.900 -0.005 0.000 1.133 16 Y CA 0.357 58.455 58.100 -0.004 0.000 1.265 16 Y CB 1.208 39.666 38.460 -0.003 0.000 1.218 16 Y HN 0.568 nan 8.280 nan 0.000 0.508 17 T N 5.969 119.930 114.554 -0.989 0.000 3.159 17 T HA 0.260 4.615 4.350 0.008 0.000 0.343 17 T C 0.093 174.311 174.700 -0.803 0.000 1.364 17 T CA -0.812 60.811 62.100 -0.795 0.000 1.102 17 T CB 1.018 69.689 68.868 -0.328 0.000 1.263 17 T HN 0.858 nan 8.240 nan 0.000 0.477 18 R N 2.167 122.318 120.500 -0.582 0.000 2.377 18 R HA 0.033 4.378 4.340 0.008 0.000 0.207 18 R C 0.894 177.099 176.300 -0.159 0.000 1.075 18 R CA 0.081 56.019 56.100 -0.269 0.000 1.035 18 R CB -0.107 30.123 30.300 -0.117 0.000 0.857 18 R HN 0.403 nan 8.270 nan 0.000 0.475 19 N N 2.848 121.440 118.700 -0.179 0.000 2.427 19 N HA -0.078 4.667 4.740 0.008 0.000 0.269 19 N C -0.713 174.750 175.510 -0.079 0.000 1.235 19 N CA 0.214 53.200 53.050 -0.107 0.000 0.934 19 N CB 0.662 39.087 38.487 -0.103 0.000 1.121 19 N HN 0.132 nan 8.380 nan 0.000 0.480 20 D N 3.117 123.489 120.400 -0.047 0.000 2.845 20 D HA 0.051 4.695 4.640 0.008 0.000 0.235 20 D C -0.354 175.934 176.300 -0.020 0.000 1.158 20 D CA -0.317 53.668 54.000 -0.025 0.000 0.990 20 D CB -0.210 40.584 40.800 -0.010 0.000 1.094 20 D HN -0.042 nan 8.370 nan 0.000 0.486 21 V N 1.478 121.377 119.914 -0.025 0.000 2.394 21 V HA 0.223 4.348 4.120 0.008 0.000 0.282 21 V C 0.640 176.727 176.094 -0.012 0.000 1.031 21 V CA -1.038 61.250 62.300 -0.020 0.000 0.881 21 V CB 1.372 33.180 31.823 -0.025 0.000 0.982 21 V HN 0.571 nan 8.190 nan 0.000 0.451 22 S N 2.472 118.167 115.700 -0.008 0.000 2.702 22 S HA -0.083 4.392 4.470 0.008 0.000 0.314 22 S C 0.795 175.393 174.600 -0.002 0.000 1.244 22 S CA -0.012 58.186 58.200 -0.003 0.000 1.058 22 S CB 0.020 63.218 63.200 -0.003 0.000 0.783 22 S HN 0.788 nan 8.310 nan 0.000 0.503 23 D N 3.210 123.612 120.400 0.003 0.000 2.191 23 D HA -0.213 4.432 4.640 0.008 0.000 0.190 23 D C 2.008 178.308 176.300 0.000 0.000 1.007 23 D CA 1.917 55.920 54.000 0.005 0.000 0.865 23 D CB -0.668 40.139 40.800 0.011 0.000 0.929 23 D HN 0.635 nan 8.370 nan 0.000 0.447 24 S N 0.068 115.768 115.700 -0.000 0.000 2.427 24 S HA -0.354 4.121 4.470 0.008 0.000 0.231 24 S C 1.962 176.558 174.600 -0.006 0.000 1.045 24 S CA 2.067 60.266 58.200 -0.002 0.000 1.154 24 S CB -0.515 62.683 63.200 -0.002 0.000 1.093 24 S HN 0.229 nan 8.310 nan 0.000 0.422 25 E N 0.838 121.034 120.200 -0.008 0.000 2.147 25 E HA -0.191 4.163 4.350 0.008 0.000 0.199 25 E C 2.028 178.620 176.600 -0.014 0.000 1.005 25 E CA 1.748 58.141 56.400 -0.011 0.000 0.810 25 E CB -0.199 29.494 29.700 -0.012 0.000 0.736 25 E HN 0.618 nan 8.360 nan 0.000 0.460 26 K N 0.007 120.399 120.400 -0.014 0.000 1.973 26 K HA -0.122 4.202 4.320 0.008 0.000 0.212 26 K C 2.256 178.847 176.600 -0.015 0.000 1.047 26 K CA 1.620 57.897 56.287 -0.017 0.000 0.937 26 K CB -0.210 32.281 32.500 -0.016 0.000 0.721 26 K HN 0.006 nan 8.250 nan 0.000 0.440 27 K N 0.569 120.963 120.400 -0.010 0.000 2.127 27 K HA -0.205 4.120 4.320 0.008 0.000 0.208 27 K C 2.196 178.790 176.600 -0.010 0.000 1.047 27 K CA 1.476 57.758 56.287 -0.008 0.000 0.927 27 K CB -0.221 32.277 32.500 -0.004 0.000 0.716 27 K HN 0.204 nan 8.250 nan 0.000 0.450 28 A N 0.710 123.524 122.820 -0.011 0.000 1.873 28 A HA -0.147 4.177 4.320 0.008 0.000 0.215 28 A C 2.265 179.839 177.584 -0.016 0.000 1.186 28 A CA 2.019 54.049 52.037 -0.012 0.000 0.616 28 A CB -0.873 18.121 19.000 -0.011 0.000 0.823 28 A HN 0.247 nan 8.150 nan 0.000 0.442 29 T N -0.326 114.216 114.554 -0.019 0.000 2.737 29 T HA -0.090 4.265 4.350 0.008 0.000 0.265 29 T C 1.867 176.551 174.700 -0.028 0.000 1.038 29 T CA 1.460 63.545 62.100 -0.025 0.000 1.144 29 T CB -0.416 68.435 68.868 -0.028 0.000 0.866 29 T HN 0.123 nan 8.240 nan 0.000 0.434 30 V N 1.747 121.646 119.914 -0.024 0.000 2.469 30 V HA -0.149 3.975 4.120 0.008 0.000 0.251 30 V C 2.657 178.738 176.094 -0.021 0.000 1.064 30 V CA 1.576 63.861 62.300 -0.024 0.000 1.066 30 V CB -0.483 31.328 31.823 -0.019 0.000 0.667 30 V HN 0.448 nan 8.190 nan 0.000 0.461 31 E N -0.048 120.141 120.200 -0.017 0.000 2.076 31 E HA -0.147 4.208 4.350 0.008 0.000 0.190 31 E C 2.133 178.723 176.600 -0.016 0.000 0.979 31 E CA 0.908 57.300 56.400 -0.013 0.000 0.807 31 E CB -0.126 29.569 29.700 -0.009 0.000 0.761 31 E HN 0.464 nan 8.360 nan 0.000 0.454 32 L N 1.122 122.332 121.223 -0.021 0.000 2.046 32 L HA -0.142 4.203 4.340 0.008 0.000 0.208 32 L C 2.295 179.144 176.870 -0.036 0.000 1.077 32 L CA 1.482 56.308 54.840 -0.024 0.000 0.747 32 L CB -0.766 41.277 42.059 -0.027 0.000 0.896 32 L HN 0.115 nan 8.230 nan 0.000 0.432 33 L N -0.593 120.603 121.223 -0.046 0.000 1.988 33 L HA -0.212 4.133 4.340 0.008 0.000 0.207 33 L C 2.421 179.256 176.870 -0.059 0.000 1.071 33 L CA 1.441 56.241 54.840 -0.067 0.000 0.744 33 L CB -0.919 41.099 42.059 -0.068 0.000 0.893 33 L HN 0.330 nan 8.230 nan 0.000 0.433 34 N N 0.131 118.809 118.700 -0.038 0.000 2.184 34 N HA -0.259 4.486 4.740 0.008 0.000 0.190 34 N C 1.902 177.406 175.510 -0.011 0.000 1.011 34 N CA 1.411 54.447 53.050 -0.024 0.000 0.867 34 N CB -0.282 38.196 38.487 -0.014 0.000 0.993 34 N HN 0.272 nan 8.380 nan 0.000 0.433 35 R N 0.744 121.239 120.500 -0.009 0.000 2.083 35 R HA -0.096 4.248 4.340 0.008 0.000 0.237 35 R C 2.027 178.343 176.300 0.027 0.000 1.137 35 R CA 1.292 57.397 56.100 0.008 0.000 0.951 35 R CB 0.071 30.374 30.300 0.005 0.000 0.851 35 R HN 0.226 nan 8.270 nan 0.000 0.434 36 Q N -0.120 119.684 119.800 0.006 0.000 2.079 36 Q HA -0.109 4.236 4.340 0.008 0.000 0.200 36 Q C 2.262 178.293 176.000 0.051 0.000 0.974 36 Q CA 1.362 57.185 55.803 0.035 0.000 0.840 36 Q CB -0.344 28.314 28.738 -0.133 0.000 0.898 36 Q HN 0.250 nan 8.270 nan 0.000 0.430 37 V N 1.533 121.421 119.914 -0.043 0.000 2.324 37 V HA -0.274 3.850 4.120 0.008 0.000 0.250 37 V C 2.350 178.489 176.094 0.075 0.000 1.060 37 V CA 1.617 63.908 62.300 -0.014 0.000 1.042 37 V CB -0.614 31.190 31.823 -0.032 0.000 0.650 37 V HN 0.269 nan 8.190 nan 0.000 0.450 38 I N -0.601 120.006 120.570 0.062 0.000 2.142 38 I HA -0.309 3.865 4.170 0.008 0.000 0.240 38 I C 2.662 178.830 176.117 0.084 0.000 1.078 38 I CA 1.924 63.261 61.300 0.061 0.000 1.343 38 I CB -0.470 37.554 38.000 0.040 0.000 1.046 38 I HN 0.350 nan 8.210 nan 0.000 0.405 39 Q N 0.587 120.455 119.800 0.112 0.000 2.077 39 Q HA -0.241 4.104 4.340 0.008 0.000 0.206 39 Q C 2.240 178.286 176.000 0.078 0.000 0.989 39 Q CA 2.128 57.987 55.803 0.094 0.000 0.853 39 Q CB -0.067 28.750 28.738 0.132 0.000 0.907 39 Q HN 0.331 nan 8.270 nan 0.000 0.418 40 F N 0.295 120.210 119.950 -0.059 0.000 2.084 40 F HA -0.137 4.394 4.527 0.007 0.000 0.296 40 F C 2.137 177.907 175.800 -0.051 0.000 1.111 40 F CA 0.973 58.936 58.000 -0.063 0.000 1.224 40 F CB -0.443 38.538 39.000 -0.032 0.000 0.991 40 F HN 0.080 nan 8.300 nan 0.000 0.471 41 I N -0.085 120.586 120.570 0.168 0.000 2.248 41 I HA -0.340 3.835 4.170 0.008 0.000 0.248 41 I C 2.127 178.259 176.117 0.025 0.000 1.107 41 I CA 1.861 63.209 61.300 0.080 0.000 1.373 41 I CB -0.453 37.584 38.000 0.062 0.000 1.055 41 I HN 0.135 nan 8.210 nan 0.000 0.418 42 D N 0.848 121.255 120.400 0.012 0.000 2.103 42 D HA -0.138 4.506 4.640 0.008 0.000 0.199 42 D C 2.283 178.539 176.300 -0.073 0.000 0.978 42 D CA 0.872 54.862 54.000 -0.017 0.000 0.829 42 D CB -0.045 40.753 40.800 -0.004 0.000 0.981 42 D HN 0.187 nan 8.370 nan 0.000 0.464 43 L N 0.471 121.609 121.223 -0.142 0.000 2.043 43 L HA -0.233 4.111 4.340 0.008 0.000 0.212 43 L C 2.344 179.092 176.870 -0.203 0.000 1.075 43 L CA 1.948 56.630 54.840 -0.263 0.000 0.752 43 L CB -0.561 41.191 42.059 -0.511 0.000 0.891 43 L HN 0.216 nan 8.230 nan 0.000 0.432 44 S N -0.319 115.301 115.700 -0.133 0.000 2.355 44 S HA -0.207 4.268 4.470 0.008 0.000 0.222 44 S C 1.940 176.468 174.600 -0.121 0.000 1.031 44 S CA 1.063 59.207 58.200 -0.092 0.000 0.993 44 S CB -0.826 62.355 63.200 -0.032 0.000 0.859 44 S HN 0.447 nan 8.310 nan 0.000 0.453 45 L N 0.847 122.016 121.223 -0.091 0.000 2.079 45 L HA -0.049 4.295 4.340 0.008 0.000 0.210 45 L C 2.635 179.415 176.870 -0.150 0.000 1.081 45 L CA 1.351 56.138 54.840 -0.088 0.000 0.752 45 L CB -0.664 41.384 42.059 -0.019 0.000 0.896 45 L HN 0.322 nan 8.230 nan 0.000 0.433 46 I N -0.766 119.707 120.570 -0.162 0.000 2.315 46 I HA -0.249 3.926 4.170 0.008 0.000 0.248 46 I C 2.486 178.390 176.117 -0.356 0.000 1.117 46 I CA 1.345 62.477 61.300 -0.279 0.000 1.404 46 I CB -0.498 37.373 38.000 -0.214 0.000 1.071 46 I HN 0.245 nan 8.210 nan 0.000 0.419 47 T N 0.571 114.997 114.554 -0.213 0.000 2.720 47 T HA -0.168 4.187 4.350 0.008 0.000 0.268 47 T C 1.987 176.495 174.700 -0.319 0.000 1.037 47 T CA 1.135 63.139 62.100 -0.159 0.000 1.144 47 T CB -0.101 68.752 68.868 -0.025 0.000 0.864 47 T HN 0.135 nan 8.240 nan 0.000 0.444 48 K N 0.849 120.974 120.400 -0.457 0.000 2.148 48 K HA 0.042 4.367 4.320 0.008 0.000 0.204 48 K C 2.497 178.631 176.600 -0.776 0.000 1.050 48 K CA 0.707 56.496 56.287 -0.831 0.000 0.942 48 K CB -0.262 31.576 32.500 -1.105 0.000 0.724 48 K HN 0.295 nan 8.250 nan 0.000 0.446 49 Q N 0.371 119.927 119.800 -0.406 0.000 2.002 49 Q HA -0.097 4.248 4.340 0.008 0.000 0.204 49 Q C 2.059 177.988 176.000 -0.118 0.000 0.988 49 Q CA 1.829 57.572 55.803 -0.100 0.000 0.843 49 Q CB -0.316 28.334 28.738 -0.147 0.000 0.908 49 Q HN 0.258 nan 8.270 nan 0.000 0.420 50 A N 0.071 122.680 122.820 -0.352 0.000 1.865 50 A HA -0.268 4.056 4.320 0.008 0.000 0.217 50 A C 1.943 179.357 177.584 -0.283 0.000 1.191 50 A CA 2.160 53.927 52.037 -0.450 0.000 0.623 50 A CB -1.191 17.637 19.000 -0.288 0.000 0.826 50 A HN 0.632 nan 8.150 nan 0.000 0.444 51 H N -1.514 117.378 119.070 -0.295 0.000 2.272 51 H HA -0.265 4.295 4.556 0.006 0.000 0.289 51 H C 1.876 177.269 175.328 0.110 0.000 1.100 51 H CA 2.820 58.730 56.048 -0.231 0.000 1.209 51 H CB -0.367 29.079 29.762 -0.527 0.000 1.348 51 H HN 0.621 nan 8.280 nan 0.000 0.481 52 W N 0.626 121.914 121.300 -0.020 0.000 2.381 52 W HA -0.034 4.628 4.660 0.003 0.000 0.301 52 W C 1.406 177.966 176.519 0.068 0.000 1.205 52 W CA 0.942 58.294 57.345 0.011 0.000 1.285 52 W CB -0.721 28.791 29.460 0.088 0.000 1.133 52 W HN 0.369 nan 8.180 nan 0.000 0.521 53 N N 0.407 119.301 118.700 0.323 0.000 2.322 53 N HA 0.054 4.799 4.740 0.008 0.000 0.216 53 N C 0.349 176.095 175.510 0.393 0.000 1.144 53 N CA 0.257 53.511 53.050 0.341 0.000 0.830 53 N CB -0.135 38.597 38.487 0.408 0.000 1.034 53 N HN 0.228 nan 8.380 nan 0.000 0.484 54 M N -0.518 119.243 119.600 0.268 0.000 2.444 54 M HA 0.553 5.037 4.480 0.008 0.000 0.319 54 M C -0.420 176.003 176.300 0.205 0.000 1.183 54 M CA -0.423 55.104 55.300 0.378 0.000 1.032 54 M CB 1.723 34.539 32.600 0.360 0.000 1.569 54 M HN -0.249 nan 8.290 nan 0.000 0.468 55 R N 0.280 120.879 120.500 0.165 0.000 2.680 55 R HA 0.866 5.211 4.340 0.008 0.000 0.269 55 R C -0.693 175.633 176.300 0.042 0.000 1.026 55 R CA -0.280 55.771 56.100 -0.082 0.000 0.889 55 R CB 2.362 32.584 30.300 -0.129 0.000 1.241 55 R HN 1.183 nan 8.270 nan 0.000 0.463 56 G N 0.372 109.169 108.800 -0.004 0.000 2.362 56 G HA2 0.237 4.202 3.960 0.008 0.000 0.517 56 G HA3 0.237 4.202 3.960 0.008 0.000 0.517 56 G C -1.163 173.793 174.900 0.094 0.000 1.256 56 G CA -0.591 44.538 45.100 0.048 0.000 1.027 56 G HN 0.764 nan 8.290 nan 0.000 0.491 57 A N -0.363 122.500 122.820 0.071 0.000 2.531 57 A HA 0.531 4.856 4.320 0.008 0.000 0.236 57 A C 1.365 179.000 177.584 0.085 0.000 1.062 57 A CA 1.644 53.721 52.037 0.066 0.000 0.760 57 A CB -0.426 18.597 19.000 0.039 0.000 0.995 57 A HN 2.316 nan 8.150 nan 0.000 0.501 58 N N 0.226 118.967 118.700 0.068 0.000 2.741 58 N HA -0.250 4.495 4.740 0.008 0.000 0.251 58 N C 0.556 176.101 175.510 0.058 0.000 1.112 58 N CA 0.857 53.928 53.050 0.035 0.000 0.750 58 N CB -1.187 37.300 38.487 0.001 0.000 1.119 58 N HN 0.796 nan 8.380 nan 0.000 0.561 59 F N 1.058 121.001 119.950 -0.012 0.000 2.000 59 F HA -0.275 4.252 4.527 0.001 0.000 0.296 59 F C 2.242 178.039 175.800 -0.005 0.000 1.159 59 F CA 2.126 60.121 58.000 -0.009 0.000 1.183 59 F CB -0.583 38.396 39.000 -0.035 0.000 0.959 59 F HN 0.178 nan 8.300 nan 0.000 0.490 60 I N 1.390 121.619 120.570 -0.568 0.000 2.091 60 I HA -0.359 3.815 4.170 0.008 0.000 0.240 60 I C 2.520 178.415 176.117 -0.371 0.000 1.046 60 I CA 2.001 62.916 61.300 -0.641 0.000 1.306 60 I CB -1.366 36.520 38.000 -0.190 0.000 1.018 60 I HN 0.379 nan 8.210 nan 0.000 0.404 61 A N -0.598 122.092 122.820 -0.216 0.000 1.917 61 A HA -0.214 4.110 4.320 0.008 0.000 0.219 61 A C 2.393 179.847 177.584 -0.216 0.000 1.182 61 A CA 2.609 54.535 52.037 -0.185 0.000 0.633 61 A CB -1.377 17.535 19.000 -0.148 0.000 0.819 61 A HN 0.397 nan 8.150 nan 0.000 0.448 62 V N -0.355 119.436 119.914 -0.204 0.000 2.270 62 V HA -0.263 3.862 4.120 0.008 0.000 0.245 62 V C 2.487 178.459 176.094 -0.203 0.000 1.043 62 V CA 2.050 64.240 62.300 -0.184 0.000 1.014 62 V CB -1.051 30.718 31.823 -0.090 0.000 0.645 62 V HN 0.820 nan 8.190 nan 0.000 0.447 63 H N 0.776 119.611 119.070 -0.392 0.000 2.289 63 H HA -0.240 4.319 4.556 0.006 0.000 0.294 63 H C 2.306 177.534 175.328 -0.166 0.000 1.095 63 H CA 2.526 58.353 56.048 -0.368 0.000 1.256 63 H CB 0.108 29.326 29.762 -0.905 0.000 1.359 63 H HN 0.571 nan 8.280 nan 0.000 0.487 64 E N 0.126 120.210 120.200 -0.194 0.000 2.107 64 E HA -0.154 4.201 4.350 0.008 0.000 0.191 64 E C 2.551 178.949 176.600 -0.337 0.000 0.982 64 E CA 0.765 57.034 56.400 -0.219 0.000 0.809 64 E CB -0.108 29.508 29.700 -0.140 0.000 0.756 64 E HN 0.494 nan 8.360 nan 0.000 0.459 65 M N 0.940 120.314 119.600 -0.377 0.000 2.080 65 M HA -0.206 4.279 4.480 0.008 0.000 0.260 65 M C 1.826 177.570 176.300 -0.926 0.000 1.068 65 M CA 1.335 56.288 55.300 -0.578 0.000 1.109 65 M CB 0.043 32.338 32.600 -0.508 0.000 1.342 65 M HN 0.100 nan 8.290 nan 0.000 0.405 66 L N 0.664 121.484 121.223 -0.672 0.000 2.043 66 L HA -0.271 4.074 4.340 0.008 0.000 0.212 66 L C 2.195 178.723 176.870 -0.569 0.000 1.075 66 L CA 1.909 56.399 54.840 -0.583 0.000 0.752 66 L CB -2.005 39.886 42.059 -0.281 0.000 0.891 66 L HN 0.388 nan 8.230 nan 0.000 0.432 67 D N -0.258 119.791 120.400 -0.584 0.000 2.116 67 D HA -0.162 4.483 4.640 0.008 0.000 0.193 67 D C 2.109 178.179 176.300 -0.383 0.000 0.998 67 D CA 1.501 55.182 54.000 -0.531 0.000 0.836 67 D CB -0.107 40.407 40.800 -0.475 0.000 0.951 67 D HN 0.373 nan 8.370 nan 0.000 0.449 68 G N 0.203 108.741 108.800 -0.437 0.000 2.476 68 G HA2 -0.289 3.676 3.960 0.008 0.000 0.218 68 G HA3 -0.289 3.676 3.960 0.008 0.000 0.218 68 G C 1.462 176.215 174.900 -0.245 0.000 1.164 68 G CA 0.683 45.579 45.100 -0.339 0.000 0.768 68 G HN 0.179 nan 8.290 nan 0.000 0.560 69 F N 0.751 120.435 119.950 -0.444 0.000 2.069 69 F HA 0.022 4.556 4.527 0.011 0.000 0.298 69 F C 2.670 178.377 175.800 -0.155 0.000 1.113 69 F CA 1.031 58.686 58.000 -0.575 0.000 1.214 69 F CB -1.149 37.510 39.000 -0.568 0.000 0.978 69 F HN 0.061 nan 8.300 nan 0.000 0.474 70 R N 0.005 120.521 120.500 0.027 0.000 2.113 70 R HA -0.201 4.144 4.340 0.008 0.000 0.244 70 R C 2.135 178.445 176.300 0.017 0.000 1.142 70 R CA 2.278 58.369 56.100 -0.015 0.000 0.953 70 R CB -0.632 29.571 30.300 -0.162 0.000 0.860 70 R HN 0.260 nan 8.270 nan 0.000 0.438 71 T N 0.307 114.853 114.554 -0.015 0.000 2.652 71 T HA -0.151 4.204 4.350 0.008 0.000 0.267 71 T C 1.763 176.503 174.700 0.067 0.000 1.039 71 T CA 1.572 63.676 62.100 0.006 0.000 1.153 71 T CB -0.322 68.532 68.868 -0.023 0.000 0.863 71 T HN 0.493 nan 8.240 nan 0.000 0.428 72 A N 0.981 123.894 122.820 0.154 0.000 1.933 72 A HA -0.003 4.322 4.320 0.008 0.000 0.218 72 A C 2.194 179.942 177.584 0.274 0.000 1.175 72 A CA 1.103 53.270 52.037 0.217 0.000 0.628 72 A CB -0.755 18.554 19.000 0.515 0.000 0.814 72 A HN 0.333 nan 8.150 nan 0.000 0.444 73 L N -0.008 121.437 121.223 0.370 0.000 2.012 73 L HA -0.158 4.187 4.340 0.008 0.000 0.210 73 L C 2.401 179.451 176.870 0.299 0.000 1.073 73 L CA 1.664 56.742 54.840 0.397 0.000 0.748 73 L CB -0.727 41.476 42.059 0.240 0.000 0.891 73 L HN 0.430 nan 8.230 nan 0.000 0.431 74 I N -1.923 118.740 120.570 0.155 0.000 2.361 74 I HA -0.365 3.810 4.170 0.008 0.000 0.251 74 I C 2.763 178.910 176.117 0.049 0.000 1.133 74 I CA 1.000 62.355 61.300 0.092 0.000 1.413 74 I CB -0.477 37.549 38.000 0.043 0.000 1.073 74 I HN 0.441 nan 8.210 nan 0.000 0.424 75 C N 0.976 120.278 119.300 0.003 0.000 2.442 75 C HA -0.211 4.254 4.460 0.008 0.000 0.279 75 C C 2.953 177.891 174.990 -0.088 0.000 1.237 75 C CA 1.202 60.170 59.018 -0.083 0.000 1.722 75 C CB -1.139 26.494 27.740 -0.178 0.000 2.056 75 C HN 0.471 nan 8.230 nan 0.000 0.469 76 H N 0.432 119.526 119.070 0.040 0.000 2.290 76 H HA -0.142 4.419 4.556 0.008 0.000 0.298 76 H C 2.307 177.541 175.328 -0.158 0.000 1.087 76 H CA 2.048 58.067 56.048 -0.049 0.000 1.291 76 H CB -1.182 28.582 29.762 0.002 0.000 1.369 76 H HN 0.590 nan 8.280 nan 0.000 0.492 77 L N 0.516 121.757 121.223 0.031 0.000 1.976 77 L HA -0.296 4.049 4.340 0.008 0.000 0.223 77 L C 2.661 179.495 176.870 -0.061 0.000 1.081 77 L CA 2.140 56.943 54.840 -0.062 0.000 0.784 77 L CB -0.595 41.525 42.059 0.101 0.000 0.896 77 L HN 0.266 nan 8.230 nan 0.000 0.438 78 A N -1.128 121.681 122.820 -0.018 0.000 1.908 78 A HA -0.229 4.096 4.320 0.008 0.000 0.218 78 A C 2.199 179.759 177.584 -0.039 0.000 1.181 78 A CA 2.409 54.431 52.037 -0.025 0.000 0.627 78 A CB -1.210 17.782 19.000 -0.014 0.000 0.818 78 A HN 0.618 nan 8.150 nan 0.000 0.445 79 T N 0.195 114.724 114.554 -0.042 0.000 2.759 79 T HA -0.176 4.179 4.350 0.008 0.000 0.269 79 T C 1.915 176.580 174.700 -0.058 0.000 1.042 79 T CA 1.882 63.958 62.100 -0.041 0.000 1.140 79 T CB -0.332 68.521 68.868 -0.025 0.000 0.864 79 T HN 0.497 nan 8.240 nan 0.000 0.455 80 M N 0.794 120.338 119.600 -0.093 0.000 2.156 80 M HA 0.041 4.526 4.480 0.008 0.000 0.264 80 M C 2.907 179.156 176.300 -0.085 0.000 1.067 80 M CA 1.384 56.615 55.300 -0.116 0.000 1.131 80 M CB -0.503 31.976 32.600 -0.202 0.000 1.368 80 M HN 0.284 nan 8.290 nan 0.000 0.416 81 A N 0.652 123.428 122.820 -0.074 0.000 1.883 81 A HA -0.208 4.116 4.320 0.008 0.000 0.217 81 A C 1.949 179.508 177.584 -0.041 0.000 1.186 81 A CA 1.944 53.951 52.037 -0.050 0.000 0.624 81 A CB -0.801 18.177 19.000 -0.035 0.000 0.822 81 A HN 0.540 nan 8.150 nan 0.000 0.444 82 E N -1.128 119.049 120.200 -0.039 0.000 2.085 82 E HA -0.249 4.106 4.350 0.008 0.000 0.194 82 E C 2.309 178.887 176.600 -0.037 0.000 0.994 82 E CA 1.346 57.726 56.400 -0.033 0.000 0.801 82 E CB -0.143 29.539 29.700 -0.031 0.000 0.743 82 E HN 0.461 nan 8.360 nan 0.000 0.453 83 R N 1.137 121.612 120.500 -0.042 0.000 2.081 83 R HA -0.102 4.243 4.340 0.008 0.000 0.235 83 R C 1.962 178.238 176.300 -0.042 0.000 1.131 83 R CA 1.670 57.744 56.100 -0.043 0.000 0.960 83 R CB -0.710 29.561 30.300 -0.048 0.000 0.856 83 R HN 0.153 nan 8.270 nan 0.000 0.436 84 A N -0.374 122.421 122.820 -0.042 0.000 1.877 84 A HA -0.092 4.232 4.320 0.008 0.000 0.216 84 A C 2.322 179.887 177.584 -0.032 0.000 1.186 84 A CA 1.787 53.802 52.037 -0.037 0.000 0.620 84 A CB -0.725 18.253 19.000 -0.036 0.000 0.822 84 A HN 0.181 nan 8.150 nan 0.000 0.443 85 V N -0.066 119.830 119.914 -0.030 0.000 2.515 85 V HA -0.290 3.835 4.120 0.008 0.000 0.250 85 V C 2.562 178.636 176.094 -0.033 0.000 1.058 85 V CA 2.138 64.422 62.300 -0.027 0.000 1.064 85 V CB -0.897 30.912 31.823 -0.023 0.000 0.675 85 V HN 0.641 nan 8.190 nan 0.000 0.461 86 Q N -0.321 119.457 119.800 -0.038 0.000 2.170 86 Q HA -0.070 4.275 4.340 0.008 0.000 0.203 86 Q C 1.881 177.850 176.000 -0.052 0.000 0.976 86 Q CA 1.202 56.978 55.803 -0.045 0.000 0.858 86 Q CB -0.138 28.574 28.738 -0.043 0.000 0.907 86 Q HN 0.532 nan 8.270 nan 0.000 0.433 87 L N -0.587 120.609 121.223 -0.045 0.000 2.645 87 L HA 0.148 4.493 4.340 0.008 0.000 0.235 87 L C 0.932 177.777 176.870 -0.041 0.000 1.150 87 L CA 0.355 55.168 54.840 -0.045 0.000 0.911 87 L CB -0.152 41.885 42.059 -0.037 0.000 1.077 87 L HN 0.437 nan 8.230 nan 0.000 0.438 88 G N -0.455 108.321 108.800 -0.040 0.000 2.157 88 G HA2 -0.219 3.746 3.960 0.008 0.000 0.239 88 G HA3 -0.219 3.746 3.960 0.008 0.000 0.239 88 G C 0.529 175.420 174.900 -0.015 0.000 0.982 88 G CA -0.131 44.952 45.100 -0.029 0.000 0.650 88 G HN 0.515 nan 8.290 nan 0.000 0.527 89 G N -1.358 107.432 108.800 -0.018 0.000 2.510 89 G HA2 0.635 4.600 3.960 0.008 0.000 0.280 89 G HA3 0.635 4.600 3.960 0.008 0.000 0.280 89 G C -0.459 174.435 174.900 -0.010 0.000 1.386 89 G CA 0.054 45.147 45.100 -0.012 0.000 1.047 89 G HN 0.986 nan 8.290 nan 0.000 0.527 90 V N 0.655 120.564 119.914 -0.008 0.000 2.409 90 V HA 0.568 4.693 4.120 0.008 0.000 0.290 90 V C 0.501 176.591 176.094 -0.007 0.000 1.017 90 V CA -0.831 61.466 62.300 -0.006 0.000 0.841 90 V CB 0.889 32.711 31.823 -0.001 0.000 1.003 90 V HN 1.035 nan 8.190 nan 0.000 0.426 91 A N 6.644 129.458 122.820 -0.010 0.000 2.492 91 A HA 0.608 4.933 4.320 0.008 0.000 0.254 91 A C -0.348 177.233 177.584 -0.005 0.000 1.091 91 A CA 0.146 52.176 52.037 -0.011 0.000 0.768 91 A CB -0.050 18.942 19.000 -0.014 0.000 1.028 91 A HN 0.812 nan 8.150 nan 0.000 0.498 92 L N 3.059 124.280 121.223 -0.003 0.000 2.298 92 L HA 0.610 4.955 4.340 0.008 0.000 0.284 92 L C 0.923 177.798 176.870 0.008 0.000 1.013 92 L CA -0.056 54.786 54.840 0.004 0.000 0.824 92 L CB 1.859 43.920 42.059 0.005 0.000 1.221 92 L HN 0.870 nan 8.230 nan 0.000 0.418 93 G N 0.683 109.490 108.800 0.012 0.000 5.253 93 G HA2 0.106 4.071 3.960 0.008 0.000 0.238 93 G HA3 0.106 4.071 3.960 0.008 0.000 0.238 93 G C 0.133 175.045 174.900 0.020 0.000 0.867 93 G CA -0.099 45.012 45.100 0.018 0.000 0.717 93 G HN 0.498 nan 8.290 nan 0.000 0.405 94 T N -2.971 111.594 114.554 0.019 0.000 2.904 94 T HA 0.364 4.719 4.350 0.008 0.000 0.290 94 T C 1.491 176.205 174.700 0.024 0.000 1.018 94 T CA 0.551 62.663 62.100 0.020 0.000 1.075 94 T CB 2.028 70.907 68.868 0.018 0.000 0.986 94 T HN -0.039 nan 8.240 nan 0.000 0.523 95 T N 1.131 115.701 114.554 0.027 0.000 2.737 95 T HA -0.198 4.157 4.350 0.008 0.000 0.269 95 T C 1.977 176.694 174.700 0.028 0.000 1.040 95 T CA 1.915 64.033 62.100 0.030 0.000 1.142 95 T CB -0.506 68.382 68.868 0.033 0.000 0.861 95 T HN 0.703 nan 8.240 nan 0.000 0.456 96 Q N 0.600 120.414 119.800 0.024 0.000 2.030 96 Q HA -0.066 4.278 4.340 0.008 0.000 0.204 96 Q C 2.520 178.533 176.000 0.021 0.000 0.986 96 Q CA 1.453 57.269 55.803 0.022 0.000 0.843 96 Q CB -1.312 27.438 28.738 0.019 0.000 0.904 96 Q HN 0.506 nan 8.270 nan 0.000 0.420 97 V N 1.938 121.864 119.914 0.020 0.000 2.295 97 V HA -0.236 3.888 4.120 0.008 0.000 0.246 97 V C 2.546 178.652 176.094 0.021 0.000 1.049 97 V CA 1.362 63.673 62.300 0.019 0.000 1.024 97 V CB -0.597 31.235 31.823 0.017 0.000 0.648 97 V HN 0.239 nan 8.190 nan 0.000 0.447 98 I N 0.537 121.122 120.570 0.024 0.000 2.118 98 I HA -0.309 3.866 4.170 0.008 0.000 0.241 98 I C 2.308 178.442 176.117 0.028 0.000 1.070 98 I CA 2.172 63.489 61.300 0.027 0.000 1.327 98 I CB -1.711 36.307 38.000 0.030 0.000 1.034 98 I HN 0.515 nan 8.210 nan 0.000 0.405 99 N N 0.404 119.122 118.700 0.029 0.000 2.000 99 N HA -0.256 4.489 4.740 0.008 0.000 0.198 99 N C 2.037 177.563 175.510 0.026 0.000 1.057 99 N CA 2.104 55.172 53.050 0.030 0.000 0.858 99 N CB -0.048 38.458 38.487 0.030 0.000 1.057 99 N HN 0.162 nan 8.380 nan 0.000 0.423 100 S N -0.620 115.094 115.700 0.023 0.000 2.462 100 S HA -0.065 4.409 4.470 0.008 0.000 0.243 100 S C 1.387 175.999 174.600 0.019 0.000 1.003 100 S CA 1.088 59.300 58.200 0.020 0.000 0.970 100 S CB -0.075 63.136 63.200 0.017 0.000 0.762 100 S HN 0.278 nan 8.310 nan 0.000 0.510 101 K N 0.030 120.443 120.400 0.020 0.000 2.436 101 K HA 0.128 4.452 4.320 0.008 0.000 0.198 101 K C 0.804 177.417 176.600 0.021 0.000 1.174 101 K CA 0.152 56.451 56.287 0.019 0.000 0.951 101 K CB -0.270 32.241 32.500 0.018 0.000 1.040 101 K HN 0.328 nan 8.250 nan 0.000 0.536 102 T N 4.279 118.847 114.554 0.023 0.000 2.933 102 T HA 0.016 4.371 4.350 0.008 0.000 0.306 102 T C -1.734 172.978 174.700 0.020 0.000 1.045 102 T CA -0.739 61.375 62.100 0.023 0.000 1.143 102 T CB 0.698 69.581 68.868 0.024 0.000 1.003 102 T HN 0.005 nan 8.240 nan 0.000 0.540 103 P HA 0.246 nan 4.420 nan 0.000 0.261 103 P C -0.342 176.967 177.300 0.015 0.000 1.352 103 P CA 0.000 63.109 63.100 0.014 0.000 0.891 103 P CB 0.093 31.799 31.700 0.011 0.000 1.383 104 L N 0.534 121.768 121.223 0.018 0.000 2.272 104 L HA 0.364 4.709 4.340 0.008 0.000 0.289 104 L C 0.877 177.776 176.870 0.048 0.000 1.032 104 L CA -0.960 53.897 54.840 0.029 0.000 0.810 104 L CB 1.510 43.581 42.059 0.020 0.000 1.205 104 L HN -0.145 nan 8.230 nan 0.000 0.422 105 K N 2.704 123.134 120.400 0.050 0.000 2.491 105 K HA -0.021 4.304 4.320 0.008 0.000 0.279 105 K C 0.383 177.028 176.600 0.075 0.000 1.026 105 K CA 0.089 56.406 56.287 0.049 0.000 1.070 105 K CB 0.664 33.185 32.500 0.035 0.000 0.887 105 K HN 0.625 nan 8.250 nan 0.000 0.481 106 S N 3.808 119.549 115.700 0.068 0.000 2.643 106 S HA -0.189 4.286 4.470 0.008 0.000 0.310 106 S C -0.517 174.158 174.600 0.125 0.000 1.253 106 S CA 0.016 58.273 58.200 0.095 0.000 1.047 106 S CB 0.012 63.252 63.200 0.067 0.000 0.767 106 S HN 0.444 nan 8.310 nan 0.000 0.498 107 Y N 6.489 126.818 120.300 0.049 0.000 2.335 107 Y HA 0.387 4.942 4.550 0.008 0.000 0.331 107 Y C -1.547 174.390 175.900 0.062 0.000 1.094 107 Y CA -1.896 56.243 58.100 0.064 0.000 1.253 107 Y CB 0.703 39.213 38.460 0.084 0.000 1.203 107 Y HN 0.553 nan 8.280 nan 0.000 0.508 108 P HA 0.002 nan 4.420 nan 0.000 0.268 108 P C -0.079 177.195 177.300 -0.044 0.000 1.205 108 P CA 0.329 63.307 63.100 -0.203 0.000 0.771 108 P CB 1.307 32.808 31.700 -0.331 0.000 0.858 109 L N 1.442 122.670 121.223 0.009 0.000 2.470 109 L HA 0.016 4.361 4.340 0.008 0.000 0.219 109 L C 1.938 178.788 176.870 -0.034 0.000 1.071 109 L CA 0.455 55.336 54.840 0.067 0.000 0.850 109 L CB -0.383 41.730 42.059 0.089 0.000 1.040 109 L HN 0.349 nan 8.230 nan 0.000 0.475 110 D N 1.729 122.073 120.400 -0.093 0.000 2.162 110 D HA -0.090 4.554 4.640 0.008 0.000 0.203 110 D C 1.189 177.252 176.300 -0.394 0.000 0.967 110 D CA 0.281 54.196 54.000 -0.142 0.000 0.840 110 D CB -0.302 40.462 40.800 -0.060 0.000 0.972 110 D HN 0.413 nan 8.370 nan 0.000 0.482 111 I N -1.232 119.108 120.570 -0.384 0.000 2.948 111 I HA -0.019 4.155 4.170 0.008 0.000 0.290 111 I C 0.473 176.161 176.117 -0.716 0.000 1.226 111 I CA 0.317 61.341 61.300 -0.461 0.000 1.413 111 I CB 0.541 38.273 38.000 -0.448 0.000 1.352 111 I HN -0.085 nan 8.210 nan 0.000 0.597 112 H N 2.684 121.673 119.070 -0.134 0.000 3.876 112 H HA 0.163 4.724 4.556 0.008 0.000 0.262 112 H C -0.299 175.071 175.328 0.071 0.000 1.158 112 H CA -0.345 55.731 56.048 0.048 0.000 1.170 112 H CB 0.039 29.841 29.762 0.068 0.000 1.528 112 H HN 0.715 nan 8.280 nan 0.000 0.689 113 N N 1.623 120.361 118.700 0.063 0.000 2.470 113 N HA 0.042 4.787 4.740 0.008 0.000 0.268 113 N C 1.499 177.092 175.510 0.139 0.000 1.136 113 N CA 0.027 53.131 53.050 0.091 0.000 0.961 113 N CB 1.253 39.762 38.487 0.035 0.000 1.067 113 N HN -0.205 nan 8.380 nan 0.000 0.468 114 V N 2.698 122.731 119.914 0.200 0.000 2.277 114 V HA -0.347 3.777 4.120 0.008 0.000 0.255 114 V C 2.095 178.288 176.094 0.165 0.000 1.074 114 V CA 1.814 64.248 62.300 0.223 0.000 1.058 114 V CB -0.552 31.377 31.823 0.176 0.000 0.656 114 V HN 0.785 nan 8.190 nan 0.000 0.449 115 Q N -1.119 118.742 119.800 0.101 0.000 2.369 115 Q HA -0.144 4.200 4.340 0.008 0.000 0.206 115 Q C 1.857 177.889 176.000 0.054 0.000 0.963 115 Q CA 1.104 56.949 55.803 0.069 0.000 0.894 115 Q CB -0.257 28.507 28.738 0.044 0.000 0.965 115 Q HN 0.685 nan 8.270 nan 0.000 0.475 116 D N -0.533 119.884 120.400 0.029 0.000 2.144 116 D HA -0.088 4.557 4.640 0.008 0.000 0.207 116 D C 1.810 178.109 176.300 -0.001 0.000 0.970 116 D CA 0.850 54.824 54.000 -0.043 0.000 0.853 116 D CB -0.084 40.626 40.800 -0.150 0.000 1.007 116 D HN 0.273 nan 8.370 nan 0.000 0.469 117 H N 0.040 119.173 119.070 0.106 0.000 2.387 117 H HA -0.057 4.504 4.556 0.009 0.000 0.299 117 H C 2.079 177.511 175.328 0.173 0.000 1.090 117 H CA 0.553 56.718 56.048 0.194 0.000 1.332 117 H CB -0.195 29.702 29.762 0.224 0.000 1.386 117 H HN 0.080 nan 8.280 nan 0.000 0.516 118 L N 1.346 122.712 121.223 0.240 0.000 2.017 118 L HA -0.162 4.183 4.340 0.008 0.000 0.208 118 L C 2.340 179.283 176.870 0.122 0.000 1.073 118 L CA 1.664 56.592 54.840 0.146 0.000 0.745 118 L CB -0.479 41.639 42.059 0.097 0.000 0.894 118 L HN 0.097 nan 8.230 nan 0.000 0.432 119 K N -1.002 119.459 120.400 0.102 0.000 2.002 119 K HA -0.223 4.102 4.320 0.008 0.000 0.209 119 K C 2.066 178.726 176.600 0.099 0.000 1.048 119 K CA 1.477 57.810 56.287 0.077 0.000 0.930 119 K CB -0.137 32.389 32.500 0.043 0.000 0.714 119 K HN 0.131 nan 8.250 nan 0.000 0.438 120 E N 1.221 121.489 120.200 0.113 0.000 2.058 120 E HA -0.156 4.199 4.350 0.008 0.000 0.194 120 E C 1.860 178.625 176.600 0.275 0.000 0.997 120 E CA 1.184 57.665 56.400 0.135 0.000 0.801 120 E CB -0.167 29.554 29.700 0.035 0.000 0.746 120 E HN 0.168 nan 8.360 nan 0.000 0.450 121 L N -0.268 121.160 121.223 0.342 0.000 2.012 121 L HA -0.214 4.131 4.340 0.008 0.000 0.210 121 L C 2.506 179.530 176.870 0.258 0.000 1.073 121 L CA 1.212 56.249 54.840 0.328 0.000 0.748 121 L CB -0.663 41.519 42.059 0.206 0.000 0.891 121 L HN 0.214 nan 8.230 nan 0.000 0.431 122 A N -0.074 122.832 122.820 0.143 0.000 1.927 122 A HA -0.289 4.035 4.320 0.008 0.000 0.220 122 A C 1.922 179.594 177.584 0.146 0.000 1.185 122 A CA 2.312 54.414 52.037 0.108 0.000 0.639 122 A CB -0.626 18.421 19.000 0.078 0.000 0.820 122 A HN 0.400 nan 8.150 nan 0.000 0.451 123 D N -0.606 119.877 120.400 0.137 0.000 2.078 123 D HA -0.128 4.516 4.640 0.008 0.000 0.193 123 D C 2.243 178.616 176.300 0.123 0.000 0.990 123 D CA 1.170 55.236 54.000 0.111 0.000 0.827 123 D CB -0.345 40.508 40.800 0.088 0.000 0.975 123 D HN 0.260 nan 8.370 nan 0.000 0.451 124 R N 0.115 120.711 120.500 0.161 0.000 2.103 124 R HA -0.165 4.180 4.340 0.008 0.000 0.242 124 R C 2.412 178.751 176.300 0.065 0.000 1.142 124 R CA 0.890 57.061 56.100 0.117 0.000 0.960 124 R CB -1.274 29.120 30.300 0.157 0.000 0.858 124 R HN 0.393 nan 8.270 nan 0.000 0.439 125 Y N 1.029 121.322 120.300 -0.011 0.000 2.224 125 Y HA -0.121 4.433 4.550 0.007 0.000 0.289 125 Y C 2.578 178.443 175.900 -0.059 0.000 1.146 125 Y CA 1.259 59.323 58.100 -0.060 0.000 1.182 125 Y CB -0.574 37.854 38.460 -0.053 0.000 0.983 125 Y HN 0.135 nan 8.280 nan 0.000 0.524 126 A N 0.051 122.952 122.820 0.136 0.000 1.933 126 A HA -0.181 4.144 4.320 0.008 0.000 0.218 126 A C 2.268 179.864 177.584 0.020 0.000 1.175 126 A CA 1.754 53.832 52.037 0.068 0.000 0.628 126 A CB -1.016 18.025 19.000 0.068 0.000 0.814 126 A HN 0.479 nan 8.150 nan 0.000 0.444 127 I N -0.431 120.145 120.570 0.011 0.000 2.142 127 I HA -0.235 3.940 4.170 0.008 0.000 0.240 127 I C 2.375 178.467 176.117 -0.042 0.000 1.078 127 I CA 1.492 62.786 61.300 -0.010 0.000 1.343 127 I CB -0.399 37.596 38.000 -0.007 0.000 1.046 127 I HN 0.177 nan 8.210 nan 0.000 0.405 128 V N 1.010 120.864 119.914 -0.101 0.000 2.358 128 V HA -0.268 3.857 4.120 0.008 0.000 0.246 128 V C 2.712 178.732 176.094 -0.124 0.000 1.047 128 V CA 1.846 64.049 62.300 -0.160 0.000 1.035 128 V CB -1.182 30.410 31.823 -0.384 0.000 0.658 128 V HN 0.487 nan 8.190 nan 0.000 0.452 129 A N 0.681 123.432 122.820 -0.115 0.000 1.873 129 A HA -0.320 4.005 4.320 0.008 0.000 0.218 129 A C 2.083 179.642 177.584 -0.042 0.000 1.193 129 A CA 2.605 54.597 52.037 -0.076 0.000 0.629 129 A CB -0.967 18.016 19.000 -0.027 0.000 0.826 129 A HN 0.697 nan 8.150 nan 0.000 0.447 130 N N -0.671 118.014 118.700 -0.024 0.000 2.084 130 N HA -0.177 4.568 4.740 0.008 0.000 0.190 130 N C 1.678 177.181 175.510 -0.012 0.000 1.030 130 N CA 1.115 54.156 53.050 -0.015 0.000 0.849 130 N CB -0.226 38.258 38.487 -0.005 0.000 1.012 130 N HN 0.556 nan 8.380 nan 0.000 0.423 131 D N 1.102 121.497 120.400 -0.008 0.000 2.092 131 D HA -0.140 4.505 4.640 0.008 0.000 0.193 131 D C 1.929 178.234 176.300 0.009 0.000 0.994 131 D CA 0.729 54.730 54.000 0.002 0.000 0.828 131 D CB -0.433 40.372 40.800 0.008 0.000 0.963 131 D HN 0.005 nan 8.370 nan 0.000 0.450 132 V N 0.628 120.557 119.914 0.024 0.000 2.407 132 V HA -0.184 3.941 4.120 0.008 0.000 0.248 132 V C 2.647 178.738 176.094 -0.005 0.000 1.055 132 V CA 2.250 64.572 62.300 0.036 0.000 1.049 132 V CB -0.475 31.415 31.823 0.111 0.000 0.662 132 V HN 0.189 nan 8.190 nan 0.000 0.455 133 R N -0.519 119.970 120.500 -0.018 0.000 2.152 133 R HA -0.126 4.218 4.340 0.008 0.000 0.232 133 R C 2.228 178.512 176.300 -0.025 0.000 1.117 133 R CA 1.284 57.365 56.100 -0.031 0.000 0.981 133 R CB -0.036 30.243 30.300 -0.035 0.000 0.870 133 R HN 0.403 nan 8.270 nan 0.000 0.451 134 K N -0.025 120.364 120.400 -0.018 0.000 2.067 134 K HA 0.060 4.385 4.320 0.008 0.000 0.203 134 K C 2.015 178.605 176.600 -0.017 0.000 1.048 134 K CA 1.127 57.404 56.287 -0.016 0.000 0.954 134 K CB -0.513 31.981 32.500 -0.011 0.000 0.737 134 K HN 0.183 nan 8.250 nan 0.000 0.444 135 A N 2.033 124.844 122.820 -0.015 0.000 2.093 135 A HA -0.181 4.144 4.320 0.008 0.000 0.222 135 A C 2.225 179.793 177.584 -0.026 0.000 1.162 135 A CA 1.293 53.319 52.037 -0.018 0.000 0.655 135 A CB -0.855 18.135 19.000 -0.016 0.000 0.805 135 A HN 0.233 nan 8.150 nan 0.000 0.461 136 I N -0.593 119.959 120.570 -0.030 0.000 2.099 136 I HA -0.227 3.947 4.170 0.008 0.000 0.239 136 I C 2.661 178.761 176.117 -0.029 0.000 1.066 136 I CA 1.436 62.715 61.300 -0.035 0.000 1.324 136 I CB -0.798 37.179 38.000 -0.038 0.000 1.037 136 I HN 0.397 nan 8.210 nan 0.000 0.401 137 G N -0.351 108.434 108.800 -0.025 0.000 2.598 137 G HA2 -0.207 3.758 3.960 0.008 0.000 0.215 137 G HA3 -0.207 3.758 3.960 0.008 0.000 0.215 137 G C 1.509 176.398 174.900 -0.019 0.000 1.131 137 G CA 0.315 45.402 45.100 -0.022 0.000 0.785 137 G HN 0.462 nan 8.290 nan 0.000 0.539 138 E N 0.076 120.264 120.200 -0.019 0.000 2.318 138 E HA 0.297 4.652 4.350 0.008 0.000 0.193 138 E C 1.287 177.876 176.600 -0.019 0.000 0.998 138 E CA -0.084 56.306 56.400 -0.017 0.000 0.859 138 E CB 0.071 29.762 29.700 -0.015 0.000 0.812 138 E HN 0.293 nan 8.360 nan 0.000 0.492 139 A N 1.235 124.041 122.820 -0.023 0.000 2.354 139 A HA 0.151 4.475 4.320 0.008 0.000 0.281 139 A C 0.479 178.049 177.584 -0.023 0.000 1.174 139 A CA -0.257 51.764 52.037 -0.026 0.000 0.828 139 A CB 0.530 19.510 19.000 -0.032 0.000 1.099 139 A HN 0.138 nan 8.150 nan 0.000 0.516 140 K N 1.171 121.559 120.400 -0.021 0.000 2.262 140 K HA -0.024 4.301 4.320 0.008 0.000 0.200 140 K C -0.008 176.580 176.600 -0.020 0.000 1.049 140 K CA 0.473 56.748 56.287 -0.019 0.000 0.979 140 K CB 0.154 32.644 32.500 -0.016 0.000 0.773 140 K HN 0.783 nan 8.250 nan 0.000 0.474 141 D N 1.802 122.188 120.400 -0.023 0.000 2.338 141 D HA -0.032 4.612 4.640 0.008 0.000 0.255 141 D C 0.442 176.727 176.300 -0.025 0.000 1.237 141 D CA 0.079 54.065 54.000 -0.024 0.000 0.883 141 D CB 0.640 41.424 40.800 -0.027 0.000 1.087 141 D HN 0.004 nan 8.370 nan 0.000 0.485 142 D N 3.427 123.813 120.400 -0.023 0.000 2.154 142 D HA -0.222 4.423 4.640 0.008 0.000 0.190 142 D C 0.995 177.280 176.300 -0.025 0.000 1.003 142 D CA 1.295 55.282 54.000 -0.022 0.000 0.849 142 D CB 0.121 40.910 40.800 -0.020 0.000 0.942 142 D HN 0.562 nan 8.370 nan 0.000 0.446 143 D N 0.162 120.546 120.400 -0.025 0.000 2.106 143 D HA -0.121 4.524 4.640 0.008 0.000 0.191 143 D C 2.140 178.421 176.300 -0.032 0.000 0.997 143 D CA 1.482 55.465 54.000 -0.027 0.000 0.834 143 D CB -0.733 40.051 40.800 -0.027 0.000 0.956 143 D HN 0.186 nan 8.370 nan 0.000 0.448 144 T N 0.709 115.242 114.554 -0.036 0.000 2.759 144 T HA -0.142 4.212 4.350 0.008 0.000 0.269 144 T C 1.995 176.667 174.700 -0.046 0.000 1.042 144 T CA 1.565 63.639 62.100 -0.044 0.000 1.140 144 T CB -0.375 68.466 68.868 -0.044 0.000 0.864 144 T HN 0.229 nan 8.240 nan 0.000 0.455 145 A N 1.598 124.394 122.820 -0.039 0.000 1.908 145 A HA -0.196 4.129 4.320 0.008 0.000 0.218 145 A C 2.097 179.656 177.584 -0.042 0.000 1.181 145 A CA 2.195 54.208 52.037 -0.039 0.000 0.627 145 A CB -0.945 18.036 19.000 -0.032 0.000 0.818 145 A HN 0.519 nan 8.150 nan 0.000 0.445 146 D N -0.231 120.147 120.400 -0.035 0.000 2.092 146 D HA -0.149 4.495 4.640 0.008 0.000 0.193 146 D C 1.775 178.054 176.300 -0.034 0.000 0.994 146 D CA 1.649 55.630 54.000 -0.031 0.000 0.828 146 D CB -0.234 40.553 40.800 -0.023 0.000 0.963 146 D HN 0.471 nan 8.370 nan 0.000 0.450 147 I N 0.120 120.668 120.570 -0.036 0.000 2.145 147 I HA -0.313 3.862 4.170 0.008 0.000 0.244 147 I C 2.378 178.454 176.117 -0.070 0.000 1.075 147 I CA 0.946 62.224 61.300 -0.036 0.000 1.332 147 I CB -0.362 37.608 38.000 -0.051 0.000 1.033 147 I HN 0.176 nan 8.210 nan 0.000 0.410 148 L N -0.206 120.965 121.223 -0.087 0.000 2.093 148 L HA -0.178 4.167 4.340 0.008 0.000 0.208 148 L C 2.626 179.432 176.870 -0.106 0.000 1.085 148 L CA 1.432 56.205 54.840 -0.111 0.000 0.755 148 L CB -0.920 41.087 42.059 -0.086 0.000 0.904 148 L HN 0.264 nan 8.230 nan 0.000 0.435 149 T N 0.022 114.529 114.554 -0.078 0.000 2.708 149 T HA -0.177 4.177 4.350 0.008 0.000 0.266 149 T C 2.063 176.709 174.700 -0.090 0.000 1.037 149 T CA 1.380 63.436 62.100 -0.073 0.000 1.146 149 T CB -0.280 68.558 68.868 -0.051 0.000 0.865 149 T HN 0.440 nan 8.240 nan 0.000 0.435 150 A N 1.495 124.276 122.820 -0.065 0.000 1.908 150 A HA 0.090 4.414 4.320 0.008 0.000 0.218 150 A C 2.636 180.117 177.584 -0.173 0.000 1.181 150 A CA 1.967 53.987 52.037 -0.029 0.000 0.627 150 A CB -1.121 17.923 19.000 0.073 0.000 0.818 150 A HN 0.519 nan 8.150 nan 0.000 0.445 151 A N -0.932 121.660 122.820 -0.380 0.000 1.898 151 A HA -0.081 4.243 4.320 0.008 0.000 0.216 151 A C 2.495 179.813 177.584 -0.443 0.000 1.181 151 A CA 2.144 53.651 52.037 -0.884 0.000 0.620 151 A CB -0.955 17.693 19.000 -0.587 0.000 0.819 151 A HN 0.598 nan 8.150 nan 0.000 0.442 152 S N -0.782 114.779 115.700 -0.232 0.000 2.368 152 S HA -0.208 4.267 4.470 0.008 0.000 0.225 152 S C 2.183 176.665 174.600 -0.198 0.000 1.030 152 S CA 1.633 59.735 58.200 -0.163 0.000 0.999 152 S CB -0.356 62.782 63.200 -0.103 0.000 0.844 152 S HN 0.561 nan 8.310 nan 0.000 0.459 153 R N 0.728 121.119 120.500 -0.180 0.000 2.096 153 R HA -0.117 4.228 4.340 0.008 0.000 0.240 153 R C 1.835 177.992 176.300 -0.237 0.000 1.139 153 R CA 2.183 58.188 56.100 -0.158 0.000 0.952 153 R CB -0.429 29.809 30.300 -0.103 0.000 0.854 153 R HN 0.382 nan 8.270 nan 0.000 0.436 154 D N -0.381 119.819 120.400 -0.334 0.000 2.097 154 D HA -0.105 4.540 4.640 0.008 0.000 0.197 154 D C 1.820 177.478 176.300 -1.070 0.000 0.984 154 D CA 0.945 54.565 54.000 -0.632 0.000 0.826 154 D CB -0.087 40.429 40.800 -0.472 0.000 0.973 154 D HN 0.125 nan 8.370 nan 0.000 0.460 155 L N 0.805 121.608 121.223 -0.701 0.000 2.083 155 L HA -0.171 4.174 4.340 0.008 0.000 0.209 155 L C 1.759 178.473 176.870 -0.260 0.000 1.083 155 L CA 1.332 55.878 54.840 -0.490 0.000 0.752 155 L CB -0.232 41.659 42.059 -0.281 0.000 0.899 155 L HN -0.071 nan 8.230 nan 0.000 0.433 156 D N -0.732 119.544 120.400 -0.207 0.000 2.178 156 D HA -0.196 4.449 4.640 0.008 0.000 0.202 156 D C 2.143 178.432 176.300 -0.018 0.000 0.974 156 D CA 0.915 54.863 54.000 -0.086 0.000 0.841 156 D CB -0.017 40.729 40.800 -0.089 0.000 0.953 156 D HN 0.269 nan 8.370 nan 0.000 0.478 157 K N -0.053 120.288 120.400 -0.098 0.000 2.062 157 K HA -0.074 4.251 4.320 0.008 0.000 0.205 157 K C 2.113 178.754 176.600 0.069 0.000 1.051 157 K CA 0.740 57.059 56.287 0.054 0.000 0.941 157 K CB -0.230 32.235 32.500 -0.059 0.000 0.719 157 K HN 0.155 nan 8.250 nan 0.000 0.440 158 F N 0.857 120.622 119.950 -0.308 0.000 2.102 158 F HA -0.244 4.289 4.527 0.010 0.000 0.298 158 F C 2.357 177.903 175.800 -0.423 0.000 1.105 158 F CA 0.016 57.604 58.000 -0.687 0.000 1.239 158 F CB -0.265 38.143 39.000 -0.988 0.000 0.991 158 F HN 0.120 nan 8.300 nan 0.000 0.474 159 L N 0.560 121.794 121.223 0.018 0.000 1.990 159 L HA -0.257 4.088 4.340 0.008 0.000 0.213 159 L C 2.206 179.173 176.870 0.161 0.000 1.072 159 L CA 1.932 56.803 54.840 0.052 0.000 0.755 159 L CB -1.280 40.841 42.059 0.103 0.000 0.889 159 L HN 0.358 nan 8.230 nan 0.000 0.432 160 W N 0.001 121.326 121.300 0.041 0.000 2.318 160 W HA -0.284 4.382 4.660 0.010 0.000 0.313 160 W C 2.291 178.974 176.519 0.272 0.000 1.221 160 W CA 2.041 59.459 57.345 0.121 0.000 1.266 160 W CB -1.003 28.521 29.460 0.106 0.000 1.150 160 W HN 0.234 nan 8.180 nan 0.000 0.496 161 F N 0.161 119.986 119.950 -0.208 0.000 2.102 161 F HA -0.248 4.284 4.527 0.007 0.000 0.298 161 F C 2.429 178.129 175.800 -0.167 0.000 1.105 161 F CA 1.421 59.208 58.000 -0.354 0.000 1.239 161 F CB -0.509 38.458 39.000 -0.055 0.000 0.991 161 F HN -0.195 nan 8.300 nan 0.000 0.474 162 I N 0.167 120.807 120.570 0.117 0.000 2.127 162 I HA -0.317 3.857 4.170 0.008 0.000 0.241 162 I C 2.252 178.380 176.117 0.018 0.000 1.075 162 I CA 1.547 62.863 61.300 0.026 0.000 1.334 162 I CB -0.647 37.296 38.000 -0.095 0.000 1.040 162 I HN 0.178 nan 8.210 nan 0.000 0.405 163 E N 0.645 120.875 120.200 0.049 0.000 2.097 163 E HA -0.205 4.150 4.350 0.008 0.000 0.196 163 E C 2.270 178.900 176.600 0.050 0.000 1.000 163 E CA 1.696 58.139 56.400 0.072 0.000 0.804 163 E CB -0.114 29.666 29.700 0.132 0.000 0.740 163 E HN 0.375 nan 8.360 nan 0.000 0.454 164 S N 0.733 116.440 115.700 0.011 0.000 2.469 164 S HA -0.085 4.390 4.470 0.008 0.000 0.238 164 S C 1.282 175.841 174.600 -0.068 0.000 0.998 164 S CA 0.760 58.940 58.200 -0.034 0.000 0.957 164 S CB -0.183 62.917 63.200 -0.167 0.000 0.764 164 S HN 0.265 nan 8.310 nan 0.000 0.514 165 N N 0.267 118.924 118.700 -0.072 0.000 2.353 165 N HA 0.242 4.987 4.740 0.008 0.000 0.185 165 N C -0.207 175.292 175.510 -0.019 0.000 1.098 165 N CA 0.102 53.111 53.050 -0.067 0.000 0.872 165 N CB 0.208 38.647 38.487 -0.080 0.000 0.970 165 N HN 0.342 nan 8.380 nan 0.000 0.467 166 I N 1.592 122.163 120.570 0.003 0.000 2.416 166 I HA 0.026 4.200 4.170 0.008 0.000 0.288 166 I C 0.683 176.811 176.117 0.018 0.000 1.051 166 I CA -0.188 61.125 61.300 0.021 0.000 1.375 166 I CB 0.750 38.770 38.000 0.034 0.000 1.407 166 I HN 0.136 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.355 4.350 0.008 0.000 0.291 167 E CA 0.000 56.409 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440