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 2j02_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.680 176.600 0.134 0.000 1.382 2 E CA 0.000 56.473 56.400 0.122 0.000 0.976 2 E CB 0.000 29.733 29.700 0.055 0.000 0.812 3 Q N 0.467 120.353 119.800 0.145 0.000 2.288 3 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 3 Q C -1.420 174.779 176.000 0.332 0.000 0.932 3 Q CA -0.017 55.848 55.803 0.103 0.000 0.902 3 Q CB 0.999 29.675 28.738 -0.103 0.000 1.203 3 Q HN 0.228 nan 8.270 nan 0.000 0.415 4 Y N 2.102 122.296 120.300 -0.176 0.000 2.426 4 Y HA 0.238 4.788 4.550 -0.000 0.000 0.325 4 Y C -0.935 175.108 175.900 0.238 0.000 0.989 4 Y CA -1.271 56.652 58.100 -0.296 0.000 1.284 4 Y CB 0.503 38.622 38.460 -0.569 0.000 1.104 4 Y HN 0.543 nan 8.280 nan 0.000 0.481 5 Y N 1.448 122.008 120.300 0.433 0.000 2.446 5 Y HA 0.893 5.442 4.550 -0.000 0.000 0.338 5 Y C -0.221 175.840 175.900 0.267 0.000 1.055 5 Y CA -0.963 57.402 58.100 0.442 0.000 1.101 5 Y CB 2.076 40.888 38.460 0.587 0.000 1.221 5 Y HN 0.618 nan 8.280 nan 0.000 0.460 6 G N 2.147 110.266 108.800 -1.135 0.000 2.701 6 G HA2 0.390 4.349 3.960 -0.000 0.000 0.300 6 G HA3 0.390 4.349 3.960 -0.000 0.000 0.300 6 G C -1.506 172.633 174.900 -1.269 0.000 1.410 6 G CA -0.940 43.633 45.100 -0.878 0.000 1.014 6 G HN 0.593 nan 8.290 nan 0.000 0.509 7 T N 1.491 115.696 114.554 -0.581 0.000 2.750 7 T HA 0.443 4.793 4.350 -0.000 0.000 0.286 7 T C 0.863 175.493 174.700 -0.116 0.000 0.911 7 T CA 0.293 62.308 62.100 -0.141 0.000 1.130 7 T CB 0.876 69.804 68.868 0.100 0.000 0.873 7 T HN 0.722 nan 8.240 nan 0.000 0.536 8 G N 3.413 112.157 108.800 -0.092 0.000 2.327 8 G HA2 0.543 4.503 3.960 -0.000 0.000 0.302 8 G HA3 0.543 4.503 3.960 -0.000 0.000 0.302 8 G C -0.353 174.540 174.900 -0.012 0.000 1.113 8 G CA -0.630 44.433 45.100 -0.063 0.000 0.921 8 G HN 0.640 nan 8.290 nan 0.000 0.425 9 R N 2.112 122.606 120.500 -0.011 0.000 2.522 9 R HA 0.542 4.882 4.340 -0.000 0.000 0.283 9 R C -1.178 175.121 176.300 -0.002 0.000 1.074 9 R CA -0.834 55.268 56.100 0.004 0.000 0.925 9 R CB 1.442 31.750 30.300 0.014 0.000 1.205 9 R HN 0.480 nan 8.270 nan 0.000 0.436 10 R N 4.007 124.506 120.500 -0.001 0.000 2.867 10 R HA 0.086 4.426 4.340 -0.000 0.000 0.288 10 R C -1.688 174.608 176.300 -0.006 0.000 1.360 10 R CA -0.504 55.593 56.100 -0.005 0.000 1.042 10 R CB 1.136 31.428 30.300 -0.013 0.000 1.287 10 R HN 0.853 nan 8.270 nan 0.000 0.404 11 K N 3.550 123.948 120.400 -0.003 0.000 5.393 11 K HA -0.164 4.156 4.320 -0.000 0.000 0.381 11 K C -0.420 176.178 176.600 -0.003 0.000 1.015 11 K CA 1.272 57.557 56.287 -0.005 0.000 1.190 11 K CB -0.226 32.267 32.500 -0.010 0.000 1.752 11 K HN 0.763 nan 8.250 nan 0.000 0.409 12 E N -2.339 117.861 120.200 0.001 0.000 2.403 12 E HA -0.258 4.092 4.350 -0.000 0.000 0.241 12 E C -0.609 175.995 176.600 0.007 0.000 1.201 12 E CA 1.610 58.013 56.400 0.004 0.000 0.721 12 E CB -1.487 28.214 29.700 0.002 0.000 1.245 12 E HN 0.684 nan 8.360 nan 0.000 0.392 13 A N -0.075 122.750 122.820 0.009 0.000 2.446 13 A HA 0.550 4.870 4.320 -0.000 0.000 0.282 13 A C -0.296 177.299 177.584 0.019 0.000 1.102 13 A CA -0.540 51.506 52.037 0.016 0.000 0.737 13 A CB 1.518 20.524 19.000 0.009 0.000 1.212 13 A HN 0.006 nan 8.150 nan 0.000 0.434 14 V N 2.224 122.153 119.914 0.025 0.000 2.328 14 V HA 0.664 4.784 4.120 -0.000 0.000 0.278 14 V C 0.514 176.623 176.094 0.026 0.000 1.021 14 V CA -0.177 62.139 62.300 0.027 0.000 0.838 14 V CB 1.016 32.856 31.823 0.029 0.000 0.999 14 V HN 1.142 nan 8.190 nan 0.000 0.447 15 A N 5.855 128.686 122.820 0.018 0.000 2.304 15 A HA 0.777 5.097 4.320 -0.000 0.000 0.323 15 A C 0.011 177.586 177.584 -0.015 0.000 1.195 15 A CA -0.796 51.241 52.037 -0.000 0.000 0.826 15 A CB 0.816 19.819 19.000 0.005 0.000 1.184 15 A HN 0.812 nan 8.150 nan 0.000 0.496 16 R N 2.004 122.470 120.500 -0.056 0.000 2.215 16 R HA 0.458 4.798 4.340 -0.000 0.000 0.336 16 R C -1.174 174.973 176.300 -0.255 0.000 0.996 16 R CA -0.430 55.654 56.100 -0.027 0.000 0.847 16 R CB 1.369 31.555 30.300 -0.190 0.000 1.127 16 R HN 0.428 nan 8.270 nan 0.000 0.465 17 V N 5.117 124.884 119.914 -0.245 0.000 2.427 17 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 17 V C -0.244 175.865 176.094 0.026 0.000 1.034 17 V CA -0.265 61.910 62.300 -0.209 0.000 0.893 17 V CB 0.975 32.680 31.823 -0.197 0.000 0.982 17 V HN 0.613 nan 8.190 nan 0.000 0.452 18 F N 4.892 124.934 119.950 0.154 0.000 2.529 18 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 18 F C -0.334 175.546 175.800 0.134 0.000 1.118 18 F CA -1.002 57.127 58.000 0.215 0.000 0.915 18 F CB 2.059 41.244 39.000 0.309 0.000 1.161 18 F HN 0.175 nan 8.300 nan 0.000 0.445 19 L N 4.262 125.668 121.223 0.305 0.000 2.342 19 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 19 L C -0.811 176.007 176.870 -0.086 0.000 0.997 19 L CA -0.749 54.188 54.840 0.161 0.000 0.838 19 L CB 1.816 43.977 42.059 0.170 0.000 1.224 19 L HN 0.516 nan 8.230 nan 0.000 0.416 20 R N 3.738 124.195 120.500 -0.071 0.000 2.310 20 R HA 0.461 4.801 4.340 -0.000 0.000 0.324 20 R C -2.507 173.594 176.300 -0.332 0.000 0.955 20 R CA -1.807 54.146 56.100 -0.244 0.000 0.830 20 R CB 1.310 31.530 30.300 -0.133 0.000 1.154 20 R HN 0.186 nan 8.270 nan 0.000 0.458 21 P HA 0.167 nan 4.420 nan 0.000 0.267 21 P C 0.164 177.251 177.300 -0.355 0.000 1.201 21 P CA 0.530 63.232 63.100 -0.663 0.000 0.775 21 P CB 0.853 32.180 31.700 -0.622 0.000 0.854 22 G N 0.774 109.394 108.800 -0.300 0.000 2.217 22 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.126 22 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.126 22 G C 0.403 175.238 174.900 -0.110 0.000 1.293 22 G CA -0.124 44.875 45.100 -0.168 0.000 1.219 22 G HN 0.480 nan 8.290 nan 0.000 0.477 23 N N 0.229 118.889 118.700 -0.068 0.000 2.028 23 N HA 0.273 5.013 4.740 -0.000 0.000 0.181 23 N C 1.544 177.044 175.510 -0.016 0.000 1.107 23 N CA 1.265 54.294 53.050 -0.034 0.000 0.920 23 N CB -0.096 38.379 38.487 -0.020 0.000 1.029 23 N HN 1.234 nan 8.380 nan 0.000 0.430 24 G N -0.434 108.366 108.800 0.001 0.000 4.211 24 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.192 24 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.192 24 G C -0.715 174.192 174.900 0.013 0.000 0.951 24 G CA -0.445 44.665 45.100 0.016 0.000 0.804 24 G HN 0.390 nan 8.290 nan 0.000 0.489 25 K N 0.972 121.383 120.400 0.018 0.000 2.550 25 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 25 K C -0.670 175.951 176.600 0.035 0.000 0.987 25 K CA 0.161 56.467 56.287 0.031 0.000 1.048 25 K CB 1.178 33.700 32.500 0.037 0.000 0.879 25 K HN -0.037 nan 8.250 nan 0.000 0.491 26 V N 2.912 122.847 119.914 0.036 0.000 2.540 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 26 V C -0.432 175.712 176.094 0.083 0.000 1.035 26 V CA -0.784 61.526 62.300 0.018 0.000 0.873 26 V CB 2.015 33.756 31.823 -0.137 0.000 0.992 26 V HN 1.001 nan 8.190 nan 0.000 0.428 27 T N 3.182 117.777 114.554 0.068 0.000 2.906 27 T HA 0.802 5.152 4.350 -0.000 0.000 0.295 27 T C -0.953 173.679 174.700 -0.113 0.000 1.061 27 T CA -0.602 61.518 62.100 0.034 0.000 1.000 27 T CB 2.158 71.122 68.868 0.161 0.000 1.103 27 T HN 0.415 nan 8.240 nan 0.000 0.486 28 V N 2.198 122.006 119.914 -0.176 0.000 2.777 28 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 28 V C -0.258 175.611 176.094 -0.375 0.000 1.112 28 V CA -1.252 60.888 62.300 -0.267 0.000 0.917 28 V CB 1.783 33.499 31.823 -0.178 0.000 1.018 28 V HN 0.994 nan 8.190 nan 0.000 0.426 29 N N 3.008 121.500 118.700 -0.346 0.000 2.685 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 29 N C 0.968 176.320 175.510 -0.263 0.000 1.020 29 N CA 1.816 54.682 53.050 -0.306 0.000 0.762 29 N CB -0.704 37.556 38.487 -0.378 0.000 0.958 29 N HN 1.683 nan 8.380 nan 0.000 0.539 30 G N -1.744 106.959 108.800 -0.162 0.000 2.165 30 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 30 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 30 G C -0.331 174.510 174.900 -0.098 0.000 1.035 30 G CA 0.259 45.317 45.100 -0.071 0.000 0.744 30 G HN 0.541 nan 8.290 nan 0.000 0.501 31 Q N -0.835 118.885 119.800 -0.134 0.000 2.482 31 Q HA 0.257 4.597 4.340 -0.000 0.000 0.286 31 Q C -1.485 174.488 176.000 -0.046 0.000 1.007 31 Q CA -1.006 54.740 55.803 -0.094 0.000 0.801 31 Q CB 1.688 30.345 28.738 -0.136 0.000 1.455 31 Q HN 0.222 nan 8.270 nan 0.000 0.398 32 D N 1.284 121.683 120.400 -0.001 0.000 2.401 32 D HA -0.023 4.617 4.640 -0.000 0.000 0.254 32 D C 0.723 177.041 176.300 0.031 0.000 1.192 32 D CA 0.273 54.296 54.000 0.039 0.000 0.885 32 D CB 0.530 41.357 40.800 0.045 0.000 1.147 32 D HN 0.478 nan 8.370 nan 0.000 0.478 33 F N 5.703 125.593 119.950 -0.099 0.000 2.054 33 F HA -0.380 4.147 4.527 -0.000 0.000 0.294 33 F C 1.440 177.164 175.800 -0.126 0.000 1.126 33 F CA 2.198 60.092 58.000 -0.177 0.000 1.226 33 F CB -0.654 38.285 39.000 -0.102 0.000 0.947 33 F HN 0.449 nan 8.300 nan 0.000 0.509 34 N N -0.003 118.670 118.700 -0.045 0.000 2.635 34 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 34 N C 1.457 176.916 175.510 -0.084 0.000 1.155 34 N CA 1.019 54.006 53.050 -0.105 0.000 0.927 34 N CB -0.220 38.331 38.487 0.106 0.000 0.976 34 N HN 0.689 nan 8.380 nan 0.000 0.448 35 E N -1.210 118.943 120.200 -0.077 0.000 2.332 35 E HA -0.037 4.313 4.350 -0.000 0.000 0.202 35 E C 1.034 177.643 176.600 0.015 0.000 0.877 35 E CA -0.099 56.291 56.400 -0.016 0.000 0.979 35 E CB -0.076 29.632 29.700 0.014 0.000 0.969 35 E HN 0.321 nan 8.360 nan 0.000 0.495 36 Y N 0.139 120.312 120.300 -0.211 0.000 2.439 36 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 36 Y C 0.331 176.264 175.900 0.055 0.000 1.130 36 Y CA 1.002 58.993 58.100 -0.181 0.000 1.254 36 Y CB 0.180 38.409 38.460 -0.386 0.000 1.000 36 Y HN 0.002 nan 8.280 nan 0.000 0.554 37 F N 1.108 120.868 119.950 -0.317 0.000 2.928 37 F HA 0.224 4.751 4.527 -0.000 0.000 0.337 37 F C 0.448 176.081 175.800 -0.279 0.000 1.259 37 F CA -0.730 57.022 58.000 -0.413 0.000 1.267 37 F CB -0.033 38.627 39.000 -0.566 0.000 0.986 37 F HN -0.124 nan 8.300 nan 0.000 0.507 38 Q N 1.067 120.859 119.800 -0.015 0.000 2.293 38 Q HA 0.420 4.760 4.340 -0.000 0.000 0.263 38 Q C 0.905 176.885 176.000 -0.034 0.000 1.002 38 Q CA 1.043 56.831 55.803 -0.024 0.000 0.910 38 Q CB 1.087 29.820 28.738 -0.009 0.000 1.185 38 Q HN 0.714 nan 8.270 nan 0.000 0.401 39 G N 3.653 112.432 108.800 -0.035 0.000 2.561 39 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 39 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 39 G C -0.064 174.803 174.900 -0.056 0.000 1.101 39 G CA -0.223 44.852 45.100 -0.041 0.000 0.711 39 G HN 0.579 nan 8.290 nan 0.000 0.511 40 L N 2.698 123.869 121.223 -0.087 0.000 2.565 40 L HA 0.230 4.569 4.340 -0.000 0.000 0.275 40 L C 1.806 178.631 176.870 -0.074 0.000 1.137 40 L CA -0.371 54.400 54.840 -0.115 0.000 0.915 40 L CB 1.176 43.104 42.059 -0.218 0.000 1.232 40 L HN 0.105 nan 8.230 nan 0.000 0.473 41 V N 3.115 122.998 119.914 -0.050 0.000 3.541 41 V HA -0.105 4.015 4.120 -0.000 0.000 0.272 41 V C 1.969 178.055 176.094 -0.013 0.000 1.215 41 V CA 1.069 63.357 62.300 -0.020 0.000 1.176 41 V CB -0.896 30.919 31.823 -0.014 0.000 0.854 41 V HN 0.760 nan 8.190 nan 0.000 0.496 42 R N -0.122 120.352 120.500 -0.042 0.000 2.397 42 R HA 0.293 4.633 4.340 -0.000 0.000 0.241 42 R C 2.085 178.381 176.300 -0.005 0.000 0.914 42 R CA 0.701 56.782 56.100 -0.032 0.000 1.071 42 R CB 0.048 30.305 30.300 -0.071 0.000 1.116 42 R HN 0.431 nan 8.270 nan 0.000 0.524 43 A N 0.747 123.566 122.820 -0.000 0.000 1.851 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 43 A C 1.890 179.694 177.584 0.367 0.000 1.195 43 A CA 1.830 53.934 52.037 0.112 0.000 0.622 43 A CB -0.962 18.032 19.000 -0.009 0.000 0.831 43 A HN 0.269 nan 8.150 nan 0.000 0.444 44 V N -2.609 117.474 119.914 0.281 0.000 3.284 44 V HA 0.083 4.203 4.120 -0.000 0.000 0.273 44 V C 1.945 178.136 176.094 0.162 0.000 1.178 44 V CA 1.609 64.069 62.300 0.267 0.000 1.177 44 V CB -1.602 30.321 31.823 0.168 0.000 0.793 44 V HN 0.569 nan 8.190 nan 0.000 0.536 45 A N 0.240 123.145 122.820 0.142 0.000 1.984 45 A HA 0.499 4.819 4.320 -0.000 0.000 0.214 45 A C 2.386 179.993 177.584 0.038 0.000 1.173 45 A CA 1.102 53.183 52.037 0.073 0.000 0.673 45 A CB -0.538 18.489 19.000 0.044 0.000 0.830 45 A HN 0.909 nan 8.150 nan 0.000 0.453 46 A N -0.524 122.352 122.820 0.095 0.000 2.015 46 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 46 A C 1.661 179.201 177.584 -0.073 0.000 1.163 46 A CA 1.310 53.367 52.037 0.033 0.000 0.646 46 A CB -0.333 18.786 19.000 0.197 0.000 0.806 46 A HN 0.369 nan 8.150 nan 0.000 0.448 47 L N -0.712 120.467 121.223 -0.075 0.000 2.558 47 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 47 L C 1.921 178.746 176.870 -0.075 0.000 1.128 47 L CA 1.131 55.887 54.840 -0.140 0.000 0.868 47 L CB -0.499 41.435 42.059 -0.208 0.000 1.006 47 L HN 0.414 nan 8.230 nan 0.000 0.454 48 E N 1.060 121.237 120.200 -0.039 0.000 2.233 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 48 E C -0.636 176.015 176.600 0.084 0.000 1.004 48 E CA 1.572 57.992 56.400 0.035 0.000 0.819 48 E CB -0.871 28.880 29.700 0.085 0.000 0.738 48 E HN 0.333 nan 8.360 nan 0.000 0.478 49 P HA -0.159 nan 4.420 nan 0.000 0.216 49 P C 1.454 178.816 177.300 0.103 0.000 1.153 49 P CA 1.188 64.338 63.100 0.082 0.000 0.848 49 P CB -0.067 31.501 31.700 -0.220 0.000 0.787 50 L N -0.395 120.833 121.223 0.009 0.000 2.083 50 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 50 L C 2.549 179.446 176.870 0.045 0.000 1.083 50 L CA 1.306 56.152 54.840 0.010 0.000 0.752 50 L CB -0.814 41.227 42.059 -0.030 0.000 0.899 50 L HN -0.129 nan 8.230 nan 0.000 0.433 51 R N 0.490 121.019 120.500 0.048 0.000 2.387 51 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 51 R C 0.329 176.660 176.300 0.052 0.000 1.121 51 R CA 0.499 56.629 56.100 0.051 0.000 1.129 51 R CB -0.218 30.113 30.300 0.052 0.000 0.905 51 R HN 0.257 nan 8.270 nan 0.000 0.477 52 A N -0.089 122.763 122.820 0.054 0.000 3.411 52 A HA 0.277 4.597 4.320 -0.000 0.000 0.238 52 A C 0.253 177.818 177.584 -0.033 0.000 1.140 52 A CA -0.595 51.450 52.037 0.014 0.000 0.980 52 A CB 0.211 19.226 19.000 0.025 0.000 1.371 52 A HN 0.111 nan 8.150 nan 0.000 0.700 53 V N -3.720 116.161 119.914 -0.054 0.000 3.188 53 V HA 0.260 4.380 4.120 -0.000 0.000 0.258 53 V C 0.523 176.536 176.094 -0.135 0.000 1.702 53 V CA 0.851 63.039 62.300 -0.187 0.000 1.020 53 V CB -0.053 31.803 31.823 0.055 0.000 0.884 53 V HN 0.436 nan 8.190 nan 0.000 0.399 54 D N 1.094 121.517 120.400 0.039 0.000 2.235 54 D HA -0.174 4.466 4.640 -0.000 0.000 0.173 54 D C 0.900 177.250 176.300 0.084 0.000 1.522 54 D CA 1.778 55.804 54.000 0.044 0.000 1.559 54 D CB -1.581 39.231 40.800 0.020 0.000 1.362 54 D HN 1.165 nan 8.370 nan 0.000 0.511 55 A N 0.851 123.745 122.820 0.122 0.000 3.079 55 A HA 0.603 4.923 4.320 -0.000 0.000 0.315 55 A C 1.098 178.795 177.584 0.188 0.000 1.334 55 A CA -0.340 51.813 52.037 0.193 0.000 1.048 55 A CB 0.013 19.202 19.000 0.316 0.000 1.156 55 A HN 0.285 nan 8.150 nan 0.000 0.523 56 L N 1.663 122.963 121.223 0.129 0.000 2.262 56 L HA 0.308 4.648 4.340 -0.000 0.000 0.197 56 L C 1.750 178.687 176.870 0.112 0.000 1.073 56 L CA 0.912 55.813 54.840 0.102 0.000 0.800 56 L CB 0.133 42.223 42.059 0.051 0.000 0.987 56 L HN 0.565 nan 8.230 nan 0.000 0.470 57 G N 0.059 108.908 108.800 0.082 0.000 3.263 57 G HA2 0.099 4.059 3.960 -0.000 0.000 0.246 57 G HA3 0.099 4.059 3.960 -0.000 0.000 0.246 57 G C 0.718 175.642 174.900 0.039 0.000 0.982 57 G CA -0.127 45.003 45.100 0.050 0.000 1.897 57 G HN 0.405 nan 8.290 nan 0.000 0.624 58 R N -1.075 119.470 120.500 0.076 0.000 2.688 58 R HA 0.130 4.470 4.340 -0.000 0.000 0.236 58 R C -0.731 175.394 176.300 -0.292 0.000 0.981 58 R CA -0.103 55.950 56.100 -0.077 0.000 1.139 58 R CB 0.713 30.990 30.300 -0.037 0.000 1.677 58 R HN 0.284 nan 8.270 nan 0.000 0.554 59 F N 2.113 122.022 119.950 -0.068 0.000 2.434 59 F HA 0.297 4.824 4.527 -0.000 0.000 0.355 59 F C -0.329 175.425 175.800 -0.077 0.000 1.115 59 F CA -1.342 56.596 58.000 -0.102 0.000 1.010 59 F CB 1.299 40.236 39.000 -0.105 0.000 1.234 59 F HN -0.269 nan 8.300 nan 0.000 0.439 60 D N 3.665 124.085 120.400 0.034 0.000 2.489 60 D HA 0.195 4.835 4.640 -0.000 0.000 0.237 60 D C 0.381 176.738 176.300 0.094 0.000 1.212 60 D CA 0.191 54.214 54.000 0.039 0.000 1.058 60 D CB 0.685 41.483 40.800 -0.005 0.000 1.098 60 D HN 0.501 nan 8.370 nan 0.000 0.509 61 A N 2.648 125.531 122.820 0.106 0.000 2.488 61 A HA 0.059 4.379 4.320 -0.000 0.000 0.249 61 A C -0.525 177.170 177.584 0.184 0.000 1.083 61 A CA -0.120 51.994 52.037 0.128 0.000 0.768 61 A CB 0.075 19.098 19.000 0.038 0.000 1.017 61 A HN 0.499 nan 8.150 nan 0.000 0.496 62 Y N 3.937 124.322 120.300 0.142 0.000 2.575 62 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 62 Y C -0.909 175.061 175.900 0.116 0.000 0.979 62 Y CA -1.145 57.050 58.100 0.158 0.000 1.286 62 Y CB 0.278 38.887 38.460 0.248 0.000 1.093 62 Y HN 0.544 nan 8.280 nan 0.000 0.501 63 I N 3.404 123.732 120.570 -0.402 0.000 2.822 63 I HA 0.592 4.762 4.170 -0.000 0.000 0.312 63 I C -0.182 175.604 176.117 -0.552 0.000 1.011 63 I CA -0.492 60.553 61.300 -0.425 0.000 1.105 63 I CB 2.258 40.144 38.000 -0.189 0.000 1.291 63 I HN 0.467 nan 8.210 nan 0.000 0.474 64 T N 2.885 117.208 114.554 -0.385 0.000 3.262 64 T HA 0.268 4.618 4.350 -0.000 0.000 0.336 64 T C -1.122 173.498 174.700 -0.132 0.000 0.911 64 T CA -0.287 61.648 62.100 -0.276 0.000 1.154 64 T CB 0.934 69.639 68.868 -0.271 0.000 1.007 64 T HN 0.383 nan 8.240 nan 0.000 0.488 65 V N 3.843 123.729 119.914 -0.047 0.000 2.509 65 V HA 0.771 4.891 4.120 -0.000 0.000 0.284 65 V C -0.202 175.923 176.094 0.052 0.000 1.047 65 V CA -0.476 61.844 62.300 0.034 0.000 0.952 65 V CB 1.298 33.198 31.823 0.128 0.000 0.988 65 V HN 0.763 nan 8.190 nan 0.000 0.469 66 R N 4.430 124.955 120.500 0.041 0.000 2.621 66 R HA 0.663 5.003 4.340 -0.000 0.000 0.284 66 R C -0.340 175.985 176.300 0.042 0.000 0.998 66 R CA 0.278 56.404 56.100 0.042 0.000 0.895 66 R CB 1.802 32.113 30.300 0.019 0.000 1.195 66 R HN 1.496 nan 8.270 nan 0.000 0.450 67 G N 1.398 110.226 108.800 0.047 0.000 2.879 67 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 67 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 67 G C 0.140 175.058 174.900 0.030 0.000 1.115 67 G CA -0.376 44.744 45.100 0.034 0.000 0.770 67 G HN 1.334 nan 8.290 nan 0.000 0.601 68 G N 0.140 108.952 108.800 0.020 0.000 2.451 68 G HA2 0.571 4.531 3.960 -0.000 0.000 0.208 68 G HA3 0.571 4.531 3.960 -0.000 0.000 0.208 68 G C 0.745 175.643 174.900 -0.005 0.000 1.248 68 G CA 0.771 45.874 45.100 0.005 0.000 0.989 68 G HN 2.704 nan 8.290 nan 0.000 0.559 69 G N -0.928 107.854 108.800 -0.029 0.000 2.448 69 G HA2 0.631 4.591 3.960 -0.000 0.000 0.324 69 G HA3 0.631 4.591 3.960 -0.000 0.000 0.324 69 G C 0.567 175.400 174.900 -0.111 0.000 1.203 69 G CA 0.662 45.726 45.100 -0.061 0.000 0.954 69 G HN 0.911 nan 8.290 nan 0.000 0.480 70 K N 0.964 121.262 120.400 -0.170 0.000 2.097 70 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 70 K C 2.633 178.952 176.600 -0.468 0.000 1.052 70 K CA 2.544 58.619 56.287 -0.354 0.000 0.932 70 K CB -0.210 32.030 32.500 -0.434 0.000 0.716 70 K HN 0.438 nan 8.250 nan 0.000 0.455 71 S N -1.138 114.363 115.700 -0.331 0.000 2.355 71 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 71 S C 2.030 176.517 174.600 -0.188 0.000 1.031 71 S CA 1.415 59.446 58.200 -0.282 0.000 0.993 71 S CB -0.770 62.317 63.200 -0.188 0.000 0.859 71 S HN 0.557 nan 8.310 nan 0.000 0.453 72 G N 0.761 109.483 108.800 -0.130 0.000 2.469 72 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 72 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 72 G C 1.440 176.304 174.900 -0.060 0.000 1.150 72 G CA 0.965 46.020 45.100 -0.075 0.000 0.763 72 G HN 0.620 nan 8.290 nan 0.000 0.561 73 Q N -0.158 119.604 119.800 -0.064 0.000 2.077 73 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 73 Q C 2.635 178.654 176.000 0.032 0.000 0.989 73 Q CA 1.279 57.093 55.803 0.018 0.000 0.853 73 Q CB -0.295 28.501 28.738 0.096 0.000 0.907 73 Q HN 0.534 nan 8.270 nan 0.000 0.418 74 I N 1.194 121.708 120.570 -0.093 0.000 2.399 74 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 74 I C 1.577 177.692 176.117 -0.004 0.000 1.146 74 I CA 0.986 62.270 61.300 -0.026 0.000 1.412 74 I CB -0.362 37.522 38.000 -0.193 0.000 1.076 74 I HN 0.243 nan 8.210 nan 0.000 0.432 75 D N 1.024 121.401 120.400 -0.038 0.000 2.091 75 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 75 D C 2.321 178.602 176.300 -0.031 0.000 0.980 75 D CA 1.458 55.434 54.000 -0.039 0.000 0.831 75 D CB -0.115 40.661 40.800 -0.039 0.000 0.987 75 D HN 0.308 nan 8.370 nan 0.000 0.460 76 A N 1.417 124.229 122.820 -0.013 0.000 1.892 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 76 A C 2.383 179.954 177.584 -0.022 0.000 1.188 76 A CA 1.239 53.270 52.037 -0.010 0.000 0.631 76 A CB -0.897 18.110 19.000 0.011 0.000 0.822 76 A HN 0.190 nan 8.150 nan 0.000 0.447 77 I N -0.658 119.920 120.570 0.013 0.000 2.142 77 I HA -0.272 3.897 4.170 -0.000 0.000 0.240 77 I C 2.487 178.569 176.117 -0.058 0.000 1.078 77 I CA 1.908 63.213 61.300 0.009 0.000 1.343 77 I CB -0.322 37.754 38.000 0.126 0.000 1.046 77 I HN 0.359 nan 8.210 nan 0.000 0.405 78 K N 0.789 121.146 120.400 -0.071 0.000 2.442 78 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 78 K C 1.958 178.420 176.600 -0.230 0.000 1.045 78 K CA 1.020 57.200 56.287 -0.179 0.000 0.937 78 K CB 0.103 32.484 32.500 -0.198 0.000 0.757 78 K HN 0.290 nan 8.250 nan 0.000 0.474 79 L N -0.665 120.471 121.223 -0.145 0.000 2.316 79 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 79 L C 1.973 178.770 176.870 -0.122 0.000 1.070 79 L CA 1.446 56.213 54.840 -0.122 0.000 0.820 79 L CB -0.898 41.117 42.059 -0.074 0.000 0.992 79 L HN 0.273 nan 8.230 nan 0.000 0.466 80 G N 0.916 109.637 108.800 -0.133 0.000 2.414 80 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 80 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 80 G C 1.442 176.246 174.900 -0.160 0.000 1.188 80 G CA 0.608 45.600 45.100 -0.181 0.000 0.783 80 G HN 0.280 nan 8.290 nan 0.000 0.537 81 I N 1.934 122.419 120.570 -0.141 0.000 2.502 81 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 81 I C 2.853 178.898 176.117 -0.119 0.000 1.172 81 I CA 1.115 62.333 61.300 -0.136 0.000 1.430 81 I CB -1.273 36.636 38.000 -0.152 0.000 1.086 81 I HN 0.281 nan 8.210 nan 0.000 0.440 82 A N 0.544 123.298 122.820 -0.110 0.000 1.887 82 A HA -0.054 4.266 4.320 -0.000 0.000 0.210 82 A C 2.512 180.088 177.584 -0.014 0.000 1.221 82 A CA 0.594 52.605 52.037 -0.042 0.000 0.635 82 A CB -0.437 18.539 19.000 -0.042 0.000 0.881 82 A HN 0.269 nan 8.150 nan 0.000 0.456 83 R N -0.052 120.419 120.500 -0.048 0.000 2.152 83 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 83 R C 2.080 178.358 176.300 -0.037 0.000 1.117 83 R CA 1.414 57.488 56.100 -0.042 0.000 0.981 83 R CB -0.297 29.955 30.300 -0.081 0.000 0.870 83 R HN 0.446 nan 8.270 nan 0.000 0.451 84 A N 1.275 124.056 122.820 -0.065 0.000 1.840 84 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 84 A C 2.008 179.668 177.584 0.127 0.000 1.198 84 A CA 1.338 53.381 52.037 0.010 0.000 0.608 84 A CB -0.561 18.422 19.000 -0.028 0.000 0.839 84 A HN 0.415 nan 8.150 nan 0.000 0.443 85 L N -1.399 119.848 121.223 0.040 0.000 2.465 85 L HA 0.111 4.451 4.340 -0.000 0.000 0.224 85 L C 1.919 178.826 176.870 0.060 0.000 1.145 85 L CA 1.384 56.240 54.840 0.028 0.000 0.834 85 L CB -0.976 40.988 42.059 -0.159 0.000 0.944 85 L HN 0.078 nan 8.230 nan 0.000 0.451 86 V N -0.170 119.790 119.914 0.076 0.000 2.548 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 86 V C 2.661 178.776 176.094 0.035 0.000 1.055 86 V CA 2.038 64.387 62.300 0.082 0.000 1.065 86 V CB -0.022 31.845 31.823 0.073 0.000 0.681 86 V HN 0.848 nan 8.190 nan 0.000 0.462 87 Q N -0.280 119.540 119.800 0.034 0.000 1.993 87 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 87 Q C 0.869 176.744 176.000 -0.208 0.000 0.984 87 Q CA 2.164 57.912 55.803 -0.092 0.000 0.837 87 Q CB -0.271 28.404 28.738 -0.106 0.000 0.902 87 Q HN 0.744 nan 8.270 nan 0.000 0.423 88 Y N 1.133 121.336 120.300 -0.160 0.000 3.103 88 Y HA 0.239 4.789 4.550 -0.000 0.000 0.389 88 Y C -0.600 175.191 175.900 -0.181 0.000 1.082 88 Y CA -0.049 57.926 58.100 -0.208 0.000 1.987 88 Y CB -0.111 38.126 38.460 -0.372 0.000 2.096 88 Y HN 0.120 nan 8.280 nan 0.000 0.423 89 N N 0.396 119.036 118.700 -0.099 0.000 3.866 89 N HA 0.003 4.743 4.740 -0.000 0.000 0.151 89 N C -2.577 172.919 175.510 -0.023 0.000 1.455 89 N CA -0.417 52.524 53.050 -0.182 0.000 1.007 89 N CB 1.039 39.122 38.487 -0.673 0.000 1.739 89 N HN 0.056 nan 8.380 nan 0.000 0.709 90 P HA -0.061 nan 4.420 nan 0.000 0.234 90 P C 0.039 177.382 177.300 0.071 0.000 1.162 90 P CA 1.141 64.252 63.100 0.018 0.000 0.759 90 P CB 0.570 32.268 31.700 -0.003 0.000 0.813 91 D N -2.086 118.398 120.400 0.140 0.000 2.454 91 D HA 0.011 4.651 4.640 -0.000 0.000 0.214 91 D C 1.067 177.521 176.300 0.257 0.000 1.088 91 D CA 0.109 54.216 54.000 0.178 0.000 0.855 91 D CB -0.302 40.609 40.800 0.185 0.000 1.025 91 D HN 0.138 nan 8.370 nan 0.000 0.502 92 Y N 1.461 121.781 120.300 0.033 0.000 2.665 92 Y HA -0.006 4.544 4.550 -0.000 0.000 0.320 92 Y C 2.093 178.009 175.900 0.027 0.000 1.204 92 Y CA 0.108 58.228 58.100 0.034 0.000 1.315 92 Y CB -0.355 38.131 38.460 0.044 0.000 1.033 92 Y HN -0.166 nan 8.280 nan 0.000 0.509 93 R N 1.185 121.772 120.500 0.146 0.000 2.189 93 R HA 0.088 4.428 4.340 -0.000 0.000 0.218 93 R C 1.076 177.399 176.300 0.039 0.000 1.074 93 R CA 0.747 56.896 56.100 0.081 0.000 0.991 93 R CB -0.348 29.987 30.300 0.057 0.000 0.883 93 R HN 0.093 nan 8.270 nan 0.000 0.457 94 A N 1.115 123.945 122.820 0.017 0.000 3.048 94 A HA 0.272 4.592 4.320 -0.000 0.000 0.264 94 A C 0.085 177.631 177.584 -0.064 0.000 1.796 94 A CA 0.372 52.392 52.037 -0.028 0.000 1.445 94 A CB -0.547 18.430 19.000 -0.039 0.000 1.074 94 A HN 0.524 nan 8.150 nan 0.000 0.621 95 K N -1.612 118.757 120.400 -0.051 0.000 1.580 95 K HA -0.062 4.258 4.320 -0.000 0.000 0.094 95 K C 0.546 177.108 176.600 -0.065 0.000 2.352 95 K CA 0.366 56.598 56.287 -0.091 0.000 1.084 95 K CB -0.917 31.534 32.500 -0.080 0.000 2.614 95 K HN 0.244 nan 8.250 nan 0.000 0.379 96 L N 1.082 122.325 121.223 0.034 0.000 2.395 96 L HA 0.337 4.677 4.340 -0.000 0.000 0.218 96 L C 1.878 178.774 176.870 0.044 0.000 1.130 96 L CA 1.773 56.670 54.840 0.095 0.000 0.826 96 L CB -0.034 42.092 42.059 0.112 0.000 0.941 96 L HN 0.359 nan 8.230 nan 0.000 0.451 97 K N -0.665 119.736 120.400 0.002 0.000 2.286 97 K HA 0.234 4.554 4.320 -0.000 0.000 0.203 97 K C -0.557 176.018 176.600 -0.042 0.000 1.078 97 K CA 0.481 56.764 56.287 -0.008 0.000 0.957 97 K CB -0.954 31.545 32.500 -0.002 0.000 1.018 97 K HN 0.106 nan 8.250 nan 0.000 0.484 98 P HA -0.094 nan 4.420 nan 0.000 0.214 98 P C 0.096 177.313 177.300 -0.138 0.000 1.162 98 P CA 0.668 63.716 63.100 -0.086 0.000 0.874 98 P CB 0.224 31.873 31.700 -0.085 0.000 0.784 99 L N 0.845 121.933 121.223 -0.225 0.000 2.796 99 L HA 0.285 4.625 4.340 -0.000 0.000 0.235 99 L C 0.453 177.045 176.870 -0.463 0.000 1.344 99 L CA -0.067 54.532 54.840 -0.401 0.000 1.245 99 L CB -1.676 40.019 42.059 -0.608 0.000 1.556 99 L HN 0.084 nan 8.230 nan 0.000 0.423 100 G N 1.437 110.123 108.800 -0.191 0.000 2.064 100 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.243 100 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.243 100 G C 0.636 175.608 174.900 0.121 0.000 0.594 100 G CA 0.407 45.480 45.100 -0.045 0.000 1.003 100 G HN 0.695 nan 8.290 nan 0.000 0.403 101 F N 0.145 120.091 119.950 -0.006 0.000 2.683 101 F HA 0.359 4.886 4.527 -0.000 0.000 0.306 101 F C 0.964 176.760 175.800 -0.006 0.000 1.102 101 F CA -0.531 57.466 58.000 -0.006 0.000 1.244 101 F CB 0.716 39.712 39.000 -0.008 0.000 1.029 101 F HN 0.202 nan 8.300 nan 0.000 0.545 102 L N 1.238 122.564 121.223 0.173 0.000 2.415 102 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 102 L C -1.339 175.568 176.870 0.062 0.000 0.984 102 L CA 0.146 55.042 54.840 0.093 0.000 0.853 102 L CB 1.544 43.647 42.059 0.074 0.000 1.215 102 L HN -0.063 nan 8.230 nan 0.000 0.419 103 T N 2.347 116.929 114.554 0.047 0.000 4.045 103 T HA 0.084 4.434 4.350 -0.000 0.000 0.399 103 T C 0.534 175.247 174.700 0.021 0.000 1.270 103 T CA -0.721 61.399 62.100 0.032 0.000 1.126 103 T CB 1.709 70.598 68.868 0.035 0.000 1.272 103 T HN 0.591 nan 8.240 nan 0.000 0.472 104 R N 1.441 121.950 120.500 0.015 0.000 2.350 104 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 104 R C -0.518 175.786 176.300 0.006 0.000 1.182 104 R CA 1.455 57.561 56.100 0.009 0.000 1.030 104 R CB -0.419 29.887 30.300 0.010 0.000 0.861 104 R HN 0.775 nan 8.270 nan 0.000 0.483 105 D N -1.458 118.952 120.400 0.016 0.000 3.478 105 D HA -0.200 4.440 4.640 -0.000 0.000 0.219 105 D C 0.419 176.723 176.300 0.007 0.000 1.143 105 D CA 0.935 54.941 54.000 0.011 0.000 1.047 105 D CB -0.548 40.256 40.800 0.007 0.000 0.820 105 D HN 0.422 nan 8.370 nan 0.000 0.393 106 A N 3.307 126.132 122.820 0.008 0.000 2.121 106 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 106 A C 1.130 178.716 177.584 0.004 0.000 1.154 106 A CA 0.540 52.581 52.037 0.006 0.000 0.679 106 A CB 0.091 19.095 19.000 0.007 0.000 0.795 106 A HN 0.498 nan 8.150 nan 0.000 0.458 107 R N 0.267 120.769 120.500 0.004 0.000 2.549 107 R HA 0.210 4.550 4.340 -0.000 0.000 0.336 107 R C -0.480 175.819 176.300 -0.000 0.000 0.891 107 R CA 0.662 56.764 56.100 0.002 0.000 1.102 107 R CB -0.451 29.851 30.300 0.002 0.000 0.899 107 R HN 0.370 nan 8.270 nan 0.000 0.407 108 V N -0.969 118.945 119.914 -0.000 0.000 3.178 108 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 108 V C 0.123 176.216 176.094 -0.002 0.000 1.262 108 V CA -1.391 60.907 62.300 -0.002 0.000 1.030 108 V CB 1.664 33.486 31.823 -0.001 0.000 1.074 108 V HN 0.300 nan 8.190 nan 0.000 0.438 109 V N 2.613 122.526 119.914 -0.003 0.000 2.788 109 V HA 0.179 4.299 4.120 -0.000 0.000 0.307 109 V C 0.627 176.720 176.094 -0.001 0.000 1.069 109 V CA 0.646 62.945 62.300 -0.001 0.000 1.173 109 V CB 0.352 32.174 31.823 -0.002 0.000 0.925 109 V HN 1.185 nan 8.190 nan 0.000 0.492 110 E N 5.360 125.560 120.200 0.001 0.000 2.207 110 E HA 0.489 4.839 4.350 -0.000 0.000 0.270 110 E C 0.002 176.601 176.600 -0.002 0.000 0.927 110 E CA -1.089 55.310 56.400 -0.001 0.000 0.799 110 E CB 1.405 31.106 29.700 0.002 0.000 1.172 110 E HN 0.559 nan 8.360 nan 0.000 0.404 111 R N 1.965 122.460 120.500 -0.008 0.000 2.619 111 R HA -0.071 4.269 4.340 -0.000 0.000 0.268 111 R C -0.209 176.086 176.300 -0.008 0.000 0.990 111 R CA 0.014 56.104 56.100 -0.015 0.000 1.092 111 R CB 0.613 30.895 30.300 -0.030 0.000 0.935 111 R HN 0.498 nan 8.270 nan 0.000 0.415 112 K N 4.382 124.778 120.400 -0.007 0.000 2.292 112 K HA 0.065 4.385 4.320 -0.000 0.000 0.290 112 K C -0.931 175.673 176.600 0.008 0.000 1.083 112 K CA -0.253 56.039 56.287 0.009 0.000 0.918 112 K CB 0.510 33.020 32.500 0.017 0.000 1.089 112 K HN 0.354 nan 8.250 nan 0.000 0.473 113 K N 4.047 124.468 120.400 0.034 0.000 2.326 113 K HA 0.045 4.365 4.320 -0.000 0.000 0.275 113 K C -0.181 176.543 176.600 0.207 0.000 1.018 113 K CA -0.135 56.205 56.287 0.089 0.000 0.962 113 K CB 0.023 32.604 32.500 0.135 0.000 0.953 113 K HN 0.426 nan 8.250 nan 0.000 0.475 114 Y N -0.796 119.486 120.300 -0.030 0.000 2.620 114 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 114 Y C 1.121 176.985 175.900 -0.060 0.000 1.186 114 Y CA -0.531 57.546 58.100 -0.038 0.000 1.467 114 Y CB 0.113 38.554 38.460 -0.031 0.000 1.262 114 Y HN 0.754 nan 8.280 nan 0.000 0.550 115 G N 3.024 111.839 108.800 0.025 0.000 2.248 115 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 115 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 115 G C -0.517 174.302 174.900 -0.135 0.000 1.085 115 G CA -0.450 44.579 45.100 -0.119 0.000 0.845 115 G HN 0.598 nan 8.290 nan 0.000 0.494 116 K N -0.004 120.320 120.400 -0.128 0.000 2.800 116 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 116 K C 1.009 177.576 176.600 -0.056 0.000 1.294 116 K CA -0.659 55.560 56.287 -0.113 0.000 1.014 116 K CB 0.008 32.498 32.500 -0.016 0.000 1.380 116 K HN 0.274 nan 8.250 nan 0.000 0.543 117 H N 1.215 120.296 119.070 0.017 0.000 2.400 117 H HA -0.225 4.331 4.556 -0.000 0.000 0.279 117 H C -0.001 175.337 175.328 0.016 0.000 1.139 117 H CA 1.617 57.675 56.048 0.015 0.000 1.126 117 H CB 0.224 29.993 29.762 0.011 0.000 1.352 117 H HN 0.304 nan 8.280 nan 0.000 0.468 118 K N -1.068 119.410 120.400 0.130 0.000 3.207 118 K HA 0.440 4.760 4.320 -0.000 0.000 0.166 118 K C 0.324 176.954 176.600 0.049 0.000 1.079 118 K CA 0.447 56.780 56.287 0.077 0.000 0.818 118 K CB 1.242 33.784 32.500 0.069 0.000 0.967 118 K HN 0.251 nan 8.250 nan 0.000 0.594 119 A N 0.620 123.464 122.820 0.040 0.000 3.408 119 A HA -0.325 3.995 4.320 -0.000 0.000 0.269 119 A C 1.280 178.881 177.584 0.029 0.000 1.124 119 A CA 2.478 54.534 52.037 0.031 0.000 0.999 119 A CB -0.932 18.081 19.000 0.022 0.000 1.067 119 A HN 0.705 nan 8.150 nan 0.000 0.815 120 R N -3.498 117.020 120.500 0.031 0.000 2.760 120 R HA 0.073 4.413 4.340 -0.000 0.000 0.065 120 R C 0.558 176.876 176.300 0.031 0.000 0.816 120 R CA 0.028 56.144 56.100 0.027 0.000 2.689 120 R CB 0.088 30.403 30.300 0.025 0.000 1.401 120 R HN 0.312 nan 8.270 nan 0.000 0.503 121 R N 2.635 123.165 120.500 0.050 0.000 2.507 121 R HA 0.161 4.501 4.340 -0.000 0.000 0.341 121 R C -0.986 175.355 176.300 0.068 0.000 0.960 121 R CA 0.503 56.648 56.100 0.075 0.000 1.032 121 R CB 0.173 30.536 30.300 0.105 0.000 0.933 121 R HN 0.251 nan 8.270 nan 0.000 0.418 122 A N 8.098 130.942 122.820 0.040 0.000 2.371 122 A HA 0.430 4.750 4.320 -0.000 0.000 0.257 122 A C -1.810 175.789 177.584 0.024 0.000 1.089 122 A CA -1.283 50.741 52.037 -0.022 0.000 0.794 122 A CB 0.109 19.100 19.000 -0.016 0.000 1.029 122 A HN 0.652 nan 8.150 nan 0.000 0.488 123 P HA -0.056 nan 4.420 nan 0.000 0.273 123 P C 0.200 177.582 177.300 0.137 0.000 1.252 123 P CA -0.103 63.032 63.100 0.059 0.000 0.809 123 P CB 0.397 32.014 31.700 -0.138 0.000 1.017 124 Q N -0.699 119.206 119.800 0.176 0.000 2.608 124 Q HA 0.102 4.442 4.340 -0.000 0.000 0.400 124 Q C -0.428 175.676 176.000 0.173 0.000 1.147 124 Q CA 0.552 56.443 55.803 0.146 0.000 0.948 124 Q CB -0.201 28.610 28.738 0.121 0.000 3.498 124 Q HN 0.600 nan 8.270 nan 0.000 0.481 125 Y N -1.432 118.883 120.300 0.026 0.000 2.337 125 Y HA 0.056 4.606 4.550 -0.000 0.000 0.318 125 Y C -0.059 175.847 175.900 0.010 0.000 1.258 125 Y CA -0.370 57.738 58.100 0.013 0.000 1.132 125 Y CB 0.913 39.379 38.460 0.009 0.000 1.307 125 Y HN 0.453 nan 8.280 nan 0.000 0.428 126 S N 3.702 119.709 115.700 0.512 0.000 2.541 126 S HA 0.074 4.544 4.470 -0.000 0.000 0.219 126 S C 1.039 175.788 174.600 0.247 0.000 1.025 126 S CA 0.611 58.969 58.200 0.265 0.000 0.917 126 S CB 0.166 63.454 63.200 0.146 0.000 0.859 126 S HN 0.752 nan 8.310 nan 0.000 0.584 127 K N 0.530 121.150 120.400 0.366 0.000 8.679 127 K HA -0.281 4.039 4.320 -0.000 0.000 0.496 127 K C 0.436 177.101 176.600 0.108 0.000 0.364 127 K CA 1.486 57.930 56.287 0.262 0.000 1.960 127 K CB -1.757 30.761 32.500 0.030 0.000 0.676 127 K HN 0.411 nan 8.250 nan 0.000 0.974 128 R N 0.000 120.534 120.500 0.057 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.119 56.100 0.032 0.000 0.921 128 R CB 0.000 30.312 30.300 0.020 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535