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 1nu0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGTLXAFDFG TKSIGVAVGQ RITGTARPLP AIKAQDGTPD WNIIERLLKE DATA SEQUENCE WQPDEIIVGL PLNXDGTEQP LTARARKFAN RIHGRFGVEV KLHDERLSTV DATA SEQUENCE EAXXXXXXGG YXRALNKGKV DSASAVIILE SYXEQGY 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 0.000 174.630 174.600 0.051 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.237 63.200 0.061 0.000 0.593 3 G N 1.235 110.065 108.800 0.050 0.000 2.176 3 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 3 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 3 G C 0.135 175.063 174.900 0.046 0.000 0.979 3 G CA 0.322 45.450 45.100 0.047 0.000 0.641 3 G HN 1.008 nan 8.290 nan 0.000 0.530 4 T N 1.717 116.306 114.554 0.058 0.000 2.851 4 T HA 0.612 4.962 4.350 -0.000 0.000 0.298 4 T C 0.626 175.337 174.700 0.018 0.000 0.977 4 T CA 0.282 62.414 62.100 0.053 0.000 1.126 4 T CB 1.392 70.334 68.868 0.122 0.000 0.916 4 T HN 0.398 nan 8.240 nan 0.000 0.529 8 F N 0.837 120.824 119.950 0.062 0.000 2.532 8 F HA 0.585 5.112 4.527 -0.000 0.000 0.321 8 F C -0.020 175.869 175.800 0.148 0.000 1.089 8 F CA -0.379 57.711 58.000 0.151 0.000 0.926 8 F CB 2.379 41.607 39.000 0.381 0.000 1.168 8 F HN 0.595 nan 8.300 nan 0.000 0.459 9 D N 2.836 123.394 120.400 0.264 0.000 2.460 9 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 9 D C -0.905 175.455 176.300 0.100 0.000 1.079 9 D CA -0.330 53.765 54.000 0.159 0.000 0.864 9 D CB 0.289 41.126 40.800 0.063 0.000 1.048 9 D HN 0.259 nan 8.370 nan 0.000 0.523 10 F N 3.428 123.379 119.950 0.002 0.000 2.529 10 F HA 0.511 5.038 4.527 -0.000 0.000 0.365 10 F C 0.587 176.295 175.800 -0.153 0.000 1.102 10 F CA 0.597 58.484 58.000 -0.189 0.000 1.271 10 F CB 0.693 39.598 39.000 -0.158 0.000 1.120 10 F HN 0.346 nan 8.300 nan 0.000 0.579 11 G N 2.531 110.514 108.800 -1.362 0.000 2.690 11 G HA2 0.367 4.326 3.960 -0.000 0.000 0.291 11 G HA3 0.367 4.326 3.960 -0.000 0.000 0.291 11 G C 0.083 174.270 174.900 -1.189 0.000 1.403 11 G CA -0.156 44.353 45.100 -0.985 0.000 0.864 11 G HN 0.761 nan 8.290 nan 0.000 0.480 12 T N -2.103 112.073 114.554 -0.630 0.000 2.985 12 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 12 T C 1.583 176.111 174.700 -0.286 0.000 1.076 12 T CA 1.147 63.016 62.100 -0.386 0.000 1.135 12 T CB -0.015 68.763 68.868 -0.151 0.000 0.890 12 T HN 0.406 nan 8.240 nan 0.000 0.480 13 K N 0.233 120.478 120.400 -0.258 0.000 2.360 13 K HA 0.390 4.710 4.320 -0.000 0.000 0.196 13 K C 0.279 176.761 176.600 -0.196 0.000 1.049 13 K CA -0.106 56.069 56.287 -0.185 0.000 1.049 13 K CB 0.887 33.311 32.500 -0.126 0.000 0.881 13 K HN 0.243 nan 8.250 nan 0.000 0.542 14 S N 0.509 116.053 115.700 -0.260 0.000 2.535 14 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 14 S C -1.789 172.640 174.600 -0.286 0.000 1.149 14 S CA -0.769 57.300 58.200 -0.218 0.000 0.888 14 S CB 0.906 64.017 63.200 -0.148 0.000 1.110 14 S HN 0.110 nan 8.310 nan 0.000 0.463 15 I N 3.630 124.063 120.570 -0.229 0.000 2.410 15 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 15 I C 0.994 177.099 176.117 -0.021 0.000 1.009 15 I CA -0.708 60.473 61.300 -0.199 0.000 1.111 15 I CB 1.637 39.476 38.000 -0.267 0.000 1.262 15 I HN 0.751 nan 8.210 nan 0.000 0.443 16 G N 5.331 114.132 108.800 0.002 0.000 2.527 16 G HA2 0.505 4.465 3.960 -0.000 0.000 0.248 16 G HA3 0.505 4.465 3.960 -0.000 0.000 0.248 16 G C -0.588 174.356 174.900 0.072 0.000 1.231 16 G CA -0.142 44.971 45.100 0.021 0.000 0.838 16 G HN 0.365 nan 8.290 nan 0.000 0.570 17 V N 0.333 120.239 119.914 -0.013 0.000 2.686 17 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 17 V C 0.138 176.109 176.094 -0.204 0.000 1.065 17 V CA -0.525 61.692 62.300 -0.139 0.000 0.894 17 V CB 1.337 33.124 31.823 -0.059 0.000 1.004 17 V HN 1.264 nan 8.190 nan 0.000 0.424 18 A N 3.276 125.904 122.820 -0.320 0.000 2.498 18 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 18 A C -1.425 175.919 177.584 -0.400 0.000 1.075 18 A CA -0.734 51.131 52.037 -0.287 0.000 0.714 18 A CB 2.290 21.168 19.000 -0.204 0.000 1.299 18 A HN 1.142 nan 8.150 nan 0.000 0.407 19 V N 0.583 120.247 119.914 -0.416 0.000 2.735 19 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 19 V C 0.176 176.055 176.094 -0.359 0.000 1.061 19 V CA 0.531 62.511 62.300 -0.534 0.000 0.913 19 V CB 1.918 33.142 31.823 -1.000 0.000 1.005 19 V HN 1.677 nan 8.190 nan 0.000 0.428 20 G N 4.215 112.846 108.800 -0.280 0.000 2.642 20 G HA2 0.700 4.660 3.960 -0.000 0.000 0.293 20 G HA3 0.700 4.660 3.960 -0.000 0.000 0.293 20 G C -1.806 173.036 174.900 -0.097 0.000 1.341 20 G CA -0.554 44.453 45.100 -0.155 0.000 0.916 20 G HN 0.583 nan 8.290 nan 0.000 0.474 21 Q N 0.246 120.020 119.800 -0.044 0.000 2.292 21 Q HA 0.314 4.654 4.340 -0.000 0.000 0.270 21 Q C 0.721 176.725 176.000 0.007 0.000 1.024 21 Q CA -0.739 55.062 55.803 -0.003 0.000 0.768 21 Q CB 2.783 31.530 28.738 0.016 0.000 1.250 21 Q HN 0.716 nan 8.270 nan 0.000 0.447 22 R N 1.174 121.685 120.500 0.019 0.000 2.115 22 R HA -0.000 4.340 4.340 -0.000 0.000 0.230 22 R C 1.819 178.129 176.300 0.016 0.000 1.111 22 R CA 1.005 57.118 56.100 0.021 0.000 0.976 22 R CB 0.073 30.390 30.300 0.029 0.000 0.870 22 R HN 0.562 nan 8.270 nan 0.000 0.445 23 I N 0.504 121.087 120.570 0.020 0.000 2.208 23 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 23 I C 2.268 178.393 176.117 0.014 0.000 1.097 23 I CA 1.862 63.172 61.300 0.018 0.000 1.363 23 I CB -0.288 37.727 38.000 0.025 0.000 1.051 23 I HN 0.312 nan 8.210 nan 0.000 0.413 24 T N -3.075 111.486 114.554 0.013 0.000 3.022 24 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 24 T C 1.499 176.202 174.700 0.004 0.000 1.060 24 T CA 0.418 62.524 62.100 0.009 0.000 1.013 24 T CB 0.687 69.561 68.868 0.011 0.000 0.982 24 T HN 0.480 nan 8.240 nan 0.000 0.508 25 G N 1.810 110.611 108.800 0.003 0.000 2.143 25 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 25 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 25 G C 0.192 175.090 174.900 -0.004 0.000 0.991 25 G CA 0.548 45.648 45.100 -0.000 0.000 0.689 25 G HN 1.208 nan 8.290 nan 0.000 0.522 26 T N -2.883 111.665 114.554 -0.009 0.000 2.926 26 T HA 0.984 5.334 4.350 -0.000 0.000 0.289 26 T C -0.181 174.497 174.700 -0.038 0.000 1.054 26 T CA 0.241 62.330 62.100 -0.018 0.000 1.015 26 T CB 2.614 71.473 68.868 -0.015 0.000 1.167 26 T HN 1.887 nan 8.240 nan 0.000 0.526 27 A N 1.138 123.929 122.820 -0.048 0.000 2.587 27 A HA 0.941 5.261 4.320 -0.000 0.000 0.293 27 A C -0.682 176.853 177.584 -0.082 0.000 1.087 27 A CA -1.309 50.678 52.037 -0.083 0.000 0.692 27 A CB 1.579 20.531 19.000 -0.079 0.000 1.291 27 A HN 1.274 nan 8.150 nan 0.000 0.407 28 R N 0.581 121.011 120.500 -0.118 0.000 2.710 28 R HA 0.731 5.071 4.340 -0.000 0.000 0.270 28 R C -3.294 172.932 176.300 -0.123 0.000 1.021 28 R CA -1.686 54.355 56.100 -0.098 0.000 0.889 28 R CB 2.092 32.345 30.300 -0.078 0.000 1.243 28 R HN 0.456 nan 8.270 nan 0.000 0.464 29 P HA 0.258 nan 4.420 nan 0.000 0.284 29 P C -0.707 176.544 177.300 -0.081 0.000 1.253 29 P CA -0.441 62.606 63.100 -0.088 0.000 0.800 29 P CB 1.310 32.978 31.700 -0.053 0.000 0.961 30 L N 3.548 124.716 121.223 -0.091 0.000 2.304 30 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 30 L C -2.252 174.607 176.870 -0.018 0.000 1.010 30 L CA -2.887 51.925 54.840 -0.046 0.000 0.813 30 L CB 1.598 43.619 42.059 -0.064 0.000 1.315 30 L HN 0.127 nan 8.230 nan 0.000 0.445 31 P HA 0.043 nan 4.420 nan 0.000 0.268 31 P C -0.731 176.577 177.300 0.014 0.000 1.204 31 P CA -0.061 63.046 63.100 0.012 0.000 0.768 31 P CB 0.644 32.358 31.700 0.024 0.000 0.842 32 A N 4.222 127.042 122.820 0.001 0.000 2.448 32 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 32 A C 0.166 177.751 177.584 0.002 0.000 1.080 32 A CA 0.004 52.041 52.037 0.000 0.000 0.779 32 A CB -0.340 18.644 19.000 -0.025 0.000 1.026 32 A HN 0.501 nan 8.150 nan 0.000 0.499 33 I N 1.429 121.998 120.570 -0.002 0.000 2.339 33 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 33 I C 0.228 176.293 176.117 -0.086 0.000 0.994 33 I CA -0.415 60.870 61.300 -0.025 0.000 1.191 33 I CB 1.452 39.449 38.000 -0.005 0.000 1.343 33 I HN 0.627 nan 8.210 nan 0.000 0.458 34 K N 4.721 125.074 120.400 -0.080 0.000 2.355 34 K HA 0.580 4.900 4.320 -0.000 0.000 0.270 34 K C -0.250 176.265 176.600 -0.142 0.000 1.003 34 K CA -0.271 55.955 56.287 -0.102 0.000 0.957 34 K CB 1.017 33.474 32.500 -0.071 0.000 0.939 34 K HN 0.713 nan 8.250 nan 0.000 0.482 35 A N 1.950 124.671 122.820 -0.165 0.000 2.454 35 A HA 0.317 4.636 4.320 -0.000 0.000 0.302 35 A C -1.338 176.167 177.584 -0.131 0.000 1.079 35 A CA -0.627 51.299 52.037 -0.185 0.000 0.731 35 A CB 1.717 20.548 19.000 -0.281 0.000 1.299 35 A HN 0.559 nan 8.150 nan 0.000 0.413 36 Q N 1.362 121.104 119.800 -0.097 0.000 2.425 36 Q HA 0.411 4.751 4.340 -0.000 0.000 0.254 36 Q C -0.599 175.381 176.000 -0.034 0.000 1.032 36 Q CA 0.271 56.041 55.803 -0.055 0.000 0.798 36 Q CB 0.496 29.215 28.738 -0.032 0.000 1.210 36 Q HN 0.706 nan 8.270 nan 0.000 0.491 37 D N 3.737 124.114 120.400 -0.039 0.000 2.686 37 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 37 D C 0.652 176.973 176.300 0.036 0.000 1.160 37 D CA 2.054 56.050 54.000 -0.006 0.000 0.645 37 D CB -1.085 39.725 40.800 0.018 0.000 1.039 37 D HN 1.034 nan 8.370 nan 0.000 0.423 38 G N -1.225 107.561 108.800 -0.024 0.000 2.199 38 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.254 38 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.254 38 G C 0.510 175.455 174.900 0.074 0.000 0.982 38 G CA 0.544 45.686 45.100 0.071 0.000 0.632 38 G HN 0.646 nan 8.290 nan 0.000 0.529 39 T N 4.150 118.705 114.554 0.003 0.000 2.744 39 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 39 T C -1.954 172.625 174.700 -0.201 0.000 0.957 39 T CA -0.590 61.489 62.100 -0.034 0.000 1.002 39 T CB 2.711 71.607 68.868 0.047 0.000 0.919 39 T HN 0.294 nan 8.240 nan 0.000 0.468 40 P HA 0.299 nan 4.420 nan 0.000 0.284 40 P C -0.902 176.147 177.300 -0.419 0.000 1.287 40 P CA -0.643 62.189 63.100 -0.446 0.000 0.824 40 P CB 0.895 32.248 31.700 -0.578 0.000 1.180 41 D N 0.004 120.274 120.400 -0.218 0.000 2.359 41 D HA 0.027 4.667 4.640 -0.000 0.000 0.250 41 D C 0.601 176.883 176.300 -0.030 0.000 1.264 41 D CA -0.163 53.794 54.000 -0.072 0.000 0.911 41 D CB -0.312 40.483 40.800 -0.009 0.000 1.056 41 D HN 0.248 nan 8.370 nan 0.000 0.499 42 W N 2.859 124.235 121.300 0.127 0.000 2.421 42 W HA -0.108 4.552 4.660 -0.000 0.000 0.270 42 W C 1.784 178.426 176.519 0.205 0.000 1.233 42 W CA -0.134 57.328 57.345 0.195 0.000 1.226 42 W CB -0.076 29.501 29.460 0.194 0.000 1.121 42 W HN 0.409 nan 8.180 nan 0.000 0.579 43 N N 0.410 119.304 118.700 0.324 0.000 2.309 43 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 43 N C 1.491 177.095 175.510 0.157 0.000 1.018 43 N CA 1.272 54.458 53.050 0.227 0.000 0.876 43 N CB -0.519 38.059 38.487 0.152 0.000 0.972 43 N HN 0.253 nan 8.380 nan 0.000 0.434 44 I N 0.801 121.448 120.570 0.129 0.000 2.202 44 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 44 I C 2.008 178.187 176.117 0.103 0.000 1.091 44 I CA 0.896 62.254 61.300 0.096 0.000 1.368 44 I CB -0.164 37.876 38.000 0.067 0.000 1.058 44 I HN 0.011 nan 8.210 nan 0.000 0.410 45 I N 0.552 121.192 120.570 0.116 0.000 2.226 45 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 45 I C 2.617 178.616 176.117 -0.196 0.000 1.100 45 I CA 1.362 62.689 61.300 0.046 0.000 1.374 45 I CB -0.392 37.669 38.000 0.102 0.000 1.057 45 I HN 0.300 nan 8.210 nan 0.000 0.413 46 E N 1.317 121.420 120.200 -0.163 0.000 2.058 46 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 46 E C 2.376 178.924 176.600 -0.086 0.000 0.997 46 E CA 1.465 57.725 56.400 -0.232 0.000 0.801 46 E CB -0.029 29.779 29.700 0.180 0.000 0.746 46 E HN 0.299 nan 8.360 nan 0.000 0.450 47 R N -0.131 120.375 120.500 0.010 0.000 2.073 47 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 47 R C 2.364 178.691 176.300 0.045 0.000 1.134 47 R CA 1.202 57.319 56.100 0.028 0.000 0.952 47 R CB -0.230 30.100 30.300 0.050 0.000 0.850 47 R HN 0.197 nan 8.270 nan 0.000 0.433 48 L N 1.070 122.353 121.223 0.100 0.000 2.042 48 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 48 L C 2.209 179.211 176.870 0.221 0.000 1.076 48 L CA 1.599 56.581 54.840 0.237 0.000 0.749 48 L CB -0.793 41.422 42.059 0.261 0.000 0.893 48 L HN 0.304 nan 8.230 nan 0.000 0.432 49 L N -1.154 120.103 121.223 0.057 0.000 2.093 49 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 49 L C 2.481 179.372 176.870 0.035 0.000 1.085 49 L CA 0.866 55.723 54.840 0.029 0.000 0.755 49 L CB -0.483 41.487 42.059 -0.148 0.000 0.904 49 L HN 0.189 nan 8.230 nan 0.000 0.435 50 K N 0.968 121.367 120.400 -0.002 0.000 2.097 50 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 50 K C 1.971 178.555 176.600 -0.027 0.000 1.050 50 K CA 1.632 57.917 56.287 -0.003 0.000 0.938 50 K CB -0.040 32.458 32.500 -0.004 0.000 0.718 50 K HN 0.538 nan 8.250 nan 0.000 0.442 51 E N -1.681 118.481 120.200 -0.063 0.000 2.112 51 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 51 E C 1.616 178.040 176.600 -0.293 0.000 0.979 51 E CA 0.848 57.119 56.400 -0.215 0.000 0.814 51 E CB -0.557 28.947 29.700 -0.327 0.000 0.762 51 E HN 0.402 nan 8.360 nan 0.000 0.460 52 W N 1.241 122.534 121.300 -0.013 0.000 2.863 52 W HA 0.171 4.831 4.660 0.001 0.000 0.258 52 W C 0.177 176.691 176.519 -0.009 0.000 1.298 52 W CA -0.168 57.169 57.345 -0.014 0.000 1.451 52 W CB 0.471 29.917 29.460 -0.024 0.000 1.107 52 W HN -0.077 nan 8.180 nan 0.000 0.641 53 Q N 0.379 120.285 119.800 0.177 0.000 2.423 53 Q HA -0.187 4.153 4.340 -0.000 0.000 0.332 53 Q C -2.320 173.756 176.000 0.127 0.000 1.355 53 Q CA 0.670 56.543 55.803 0.116 0.000 0.947 53 Q CB -2.072 26.710 28.738 0.073 0.000 1.189 53 Q HN 0.213 nan 8.270 nan 0.000 0.418 54 P HA 0.001 nan 4.420 nan 0.000 0.269 54 P C 0.464 177.808 177.300 0.074 0.000 1.215 54 P CA -0.066 63.088 63.100 0.090 0.000 0.780 54 P CB 0.683 32.413 31.700 0.049 0.000 0.898 55 D N 0.311 120.749 120.400 0.063 0.000 2.183 55 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 55 D C 0.883 177.222 176.300 0.066 0.000 0.969 55 D CA 1.487 55.525 54.000 0.065 0.000 0.842 55 D CB 0.415 41.254 40.800 0.065 0.000 0.957 55 D HN 0.670 nan 8.370 nan 0.000 0.484 56 E N -0.908 119.323 120.200 0.051 0.000 2.416 56 E HA 0.429 4.779 4.350 -0.000 0.000 0.280 56 E C -1.117 175.484 176.600 0.001 0.000 1.055 56 E CA -0.737 55.689 56.400 0.044 0.000 0.825 56 E CB 1.259 30.990 29.700 0.052 0.000 1.312 56 E HN -0.172 nan 8.360 nan 0.000 0.452 57 I N 1.377 121.954 120.570 0.011 0.000 2.441 57 I HA 0.400 4.569 4.170 -0.000 0.000 0.295 57 I C -0.790 175.286 176.117 -0.068 0.000 0.994 57 I CA -1.196 60.110 61.300 0.009 0.000 1.144 57 I CB 1.488 39.589 38.000 0.169 0.000 1.314 57 I HN 0.449 nan 8.210 nan 0.000 0.445 58 I N 6.221 126.697 120.570 -0.157 0.000 2.378 58 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 58 I C -0.285 175.829 176.117 -0.004 0.000 0.992 58 I CA -0.522 60.637 61.300 -0.234 0.000 1.154 58 I CB 1.855 39.499 38.000 -0.592 0.000 1.315 58 I HN 0.115 nan 8.210 nan 0.000 0.448 59 V N 4.941 124.901 119.914 0.078 0.000 2.495 59 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 59 V C 0.661 176.857 176.094 0.170 0.000 1.031 59 V CA -0.809 61.620 62.300 0.214 0.000 0.871 59 V CB 1.638 33.613 31.823 0.254 0.000 0.988 59 V HN 0.880 nan 8.190 nan 0.000 0.432 60 G N 3.079 111.996 108.800 0.195 0.000 2.441 60 G HA2 0.411 4.371 3.960 -0.000 0.000 0.243 60 G HA3 0.411 4.371 3.960 -0.000 0.000 0.243 60 G C -0.786 174.199 174.900 0.142 0.000 1.281 60 G CA -0.214 44.983 45.100 0.162 0.000 0.854 60 G HN 0.603 nan 8.290 nan 0.000 0.560 61 L N 5.066 126.345 121.223 0.093 0.000 2.264 61 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 61 L C -1.940 174.964 176.870 0.056 0.000 1.039 61 L CA -2.292 52.587 54.840 0.064 0.000 0.829 61 L CB 1.583 43.659 42.059 0.027 0.000 1.211 61 L HN 0.276 nan 8.230 nan 0.000 0.427 62 P HA 0.238 nan 4.420 nan 0.000 0.276 62 P C -1.199 176.126 177.300 0.041 0.000 1.230 62 P CA 0.004 63.143 63.100 0.065 0.000 0.776 62 P CB 1.168 32.923 31.700 0.092 0.000 0.888 63 L N 2.110 123.350 121.223 0.028 0.000 2.409 63 L HA 0.447 4.787 4.340 -0.000 0.000 0.255 63 L C 0.664 177.544 176.870 0.016 0.000 1.027 63 L CA -1.144 53.707 54.840 0.018 0.000 0.834 63 L CB 1.669 43.732 42.059 0.006 0.000 1.426 63 L HN 0.252 nan 8.230 nan 0.000 0.411 67 G N 0.291 109.092 108.800 0.001 0.000 2.175 67 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 67 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 67 G C 0.491 175.391 174.900 -0.000 0.000 0.982 67 G CA 0.633 45.732 45.100 -0.001 0.000 0.641 67 G HN 1.081 nan 8.290 nan 0.000 0.527 68 T N -0.548 114.008 114.554 0.003 0.000 2.882 68 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 68 T C 0.322 175.026 174.700 0.007 0.000 1.014 68 T CA -0.088 62.015 62.100 0.004 0.000 1.049 68 T CB 1.874 70.745 68.868 0.005 0.000 1.001 68 T HN 0.411 nan 8.240 nan 0.000 0.525 69 E N 1.339 121.544 120.200 0.008 0.000 2.371 69 E HA 0.285 4.635 4.350 -0.000 0.000 0.257 69 E C 0.264 176.873 176.600 0.015 0.000 1.134 69 E CA -0.635 55.772 56.400 0.012 0.000 0.919 69 E CB 0.553 30.259 29.700 0.010 0.000 1.025 69 E HN 0.785 nan 8.360 nan 0.000 0.438 70 Q N -0.303 119.510 119.800 0.021 0.000 2.668 70 Q HA 0.341 4.681 4.340 -0.000 0.000 0.298 70 Q C -2.443 173.575 176.000 0.029 0.000 1.071 70 Q CA -1.925 53.893 55.803 0.024 0.000 0.789 70 Q CB 1.013 29.767 28.738 0.027 0.000 1.497 70 Q HN 0.015 nan 8.270 nan 0.000 0.460 71 P HA -0.177 nan 4.420 nan 0.000 0.216 71 P C 1.361 178.693 177.300 0.053 0.000 1.153 71 P CA 0.981 64.103 63.100 0.036 0.000 0.858 71 P CB 0.115 31.836 31.700 0.035 0.000 0.789 72 L N -1.026 120.241 121.223 0.073 0.000 2.265 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 72 L C 1.914 178.844 176.870 0.100 0.000 1.117 72 L CA 1.943 56.858 54.840 0.125 0.000 0.782 72 L CB -1.463 40.684 42.059 0.146 0.000 0.914 72 L HN -0.024 nan 8.230 nan 0.000 0.441 73 T N -0.526 114.063 114.554 0.059 0.000 2.684 73 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 73 T C 1.929 176.628 174.700 -0.001 0.000 1.036 73 T CA 1.403 63.523 62.100 0.035 0.000 1.148 73 T CB -0.507 68.376 68.868 0.025 0.000 0.863 73 T HN 0.511 nan 8.240 nan 0.000 0.436 74 A N 1.829 124.647 122.820 -0.003 0.000 1.933 74 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 74 A C 2.389 179.932 177.584 -0.068 0.000 1.175 74 A CA 1.349 53.372 52.037 -0.023 0.000 0.628 74 A CB -0.463 18.533 19.000 -0.007 0.000 0.814 74 A HN 0.453 nan 8.150 nan 0.000 0.444 75 R N -0.513 119.936 120.500 -0.085 0.000 2.092 75 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 75 R C 2.426 178.350 176.300 -0.627 0.000 1.119 75 R CA 1.043 57.004 56.100 -0.230 0.000 0.970 75 R CB -0.434 29.834 30.300 -0.054 0.000 0.864 75 R HN 0.490 nan 8.270 nan 0.000 0.440 76 A N 1.458 123.977 122.820 -0.502 0.000 1.930 76 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 76 A C 2.089 179.574 177.584 -0.165 0.000 1.175 76 A CA 1.060 52.824 52.037 -0.456 0.000 0.627 76 A CB -0.307 18.686 19.000 -0.013 0.000 0.815 76 A HN 0.191 nan 8.150 nan 0.000 0.443 77 R N -0.148 120.290 120.500 -0.103 0.000 2.081 77 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 77 R C 2.169 178.438 176.300 -0.052 0.000 1.131 77 R CA 1.624 57.695 56.100 -0.048 0.000 0.960 77 R CB -0.273 30.006 30.300 -0.036 0.000 0.856 77 R HN 0.504 nan 8.270 nan 0.000 0.436 78 K N -0.129 120.225 120.400 -0.078 0.000 2.057 78 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 78 K C 1.932 178.542 176.600 0.017 0.000 1.049 78 K CA 1.379 57.644 56.287 -0.036 0.000 0.931 78 K CB -0.289 32.191 32.500 -0.033 0.000 0.714 78 K HN 0.093 nan 8.250 nan 0.000 0.440 79 F N 1.957 121.781 119.950 -0.209 0.000 2.102 79 F HA -0.194 4.333 4.527 0.000 0.000 0.298 79 F C 2.237 178.061 175.800 0.039 0.000 1.105 79 F CA 1.365 59.317 58.000 -0.080 0.000 1.239 79 F CB -0.533 38.282 39.000 -0.308 0.000 0.991 79 F HN -0.025 nan 8.300 nan 0.000 0.474 80 A N 0.637 123.396 122.820 -0.102 0.000 1.908 80 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 80 A C 2.116 179.641 177.584 -0.099 0.000 1.181 80 A CA 1.979 53.932 52.037 -0.141 0.000 0.627 80 A CB -1.012 17.979 19.000 -0.016 0.000 0.818 80 A HN 0.532 nan 8.150 nan 0.000 0.445 81 N N -0.206 118.461 118.700 -0.055 0.000 2.120 81 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 81 N C 1.828 177.305 175.510 -0.056 0.000 1.024 81 N CA 1.430 54.466 53.050 -0.024 0.000 0.852 81 N CB -0.442 38.032 38.487 -0.022 0.000 1.003 81 N HN 0.535 nan 8.380 nan 0.000 0.424 82 R N 0.472 120.912 120.500 -0.101 0.000 2.096 82 R HA 0.060 4.400 4.340 -0.000 0.000 0.235 82 R C 2.240 178.324 176.300 -0.359 0.000 1.127 82 R CA 0.725 56.691 56.100 -0.223 0.000 0.968 82 R CB -0.247 29.989 30.300 -0.108 0.000 0.861 82 R HN 0.258 nan 8.270 nan 0.000 0.440 83 I N -0.572 119.870 120.570 -0.213 0.000 2.252 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 83 I C 2.428 178.557 176.117 0.019 0.000 1.102 83 I CA 1.371 62.651 61.300 -0.034 0.000 1.385 83 I CB -0.289 37.658 38.000 -0.089 0.000 1.064 83 I HN 0.218 nan 8.210 nan 0.000 0.414 84 H N 0.852 119.866 119.070 -0.093 0.000 2.357 84 H HA -0.069 4.487 4.556 0.000 0.000 0.301 84 H C 2.159 177.412 175.328 -0.124 0.000 1.082 84 H CA 1.746 57.759 56.048 -0.058 0.000 1.342 84 H CB -0.418 29.311 29.762 -0.054 0.000 1.389 84 H HN 0.213 nan 8.280 nan 0.000 0.511 85 G N -0.029 108.597 108.800 -0.291 0.000 2.408 85 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 85 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 85 G C 1.752 176.367 174.900 -0.474 0.000 1.150 85 G CA 0.445 45.319 45.100 -0.376 0.000 0.776 85 G HN 0.362 nan 8.290 nan 0.000 0.542 86 R N -1.056 119.048 120.500 -0.659 0.000 2.115 86 R HA 0.112 4.452 4.340 -0.000 0.000 0.226 86 R C 1.587 177.278 176.300 -1.015 0.000 1.100 86 R CA 0.922 56.420 56.100 -1.004 0.000 0.980 86 R CB -0.120 29.178 30.300 -1.670 0.000 0.875 86 R HN 0.461 nan 8.270 nan 0.000 0.445 87 F N -2.316 117.516 119.950 -0.198 0.000 2.752 87 F HA 0.361 4.888 4.527 -0.000 0.000 0.310 87 F C 1.526 177.257 175.800 -0.115 0.000 1.097 87 F CA 0.300 58.232 58.000 -0.114 0.000 1.238 87 F CB 0.705 39.680 39.000 -0.041 0.000 1.061 87 F HN 0.118 nan 8.300 nan 0.000 0.591 88 G N 0.814 109.555 108.800 -0.098 0.000 2.205 88 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.261 88 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.261 88 G C 0.326 175.250 174.900 0.039 0.000 0.980 88 G CA 0.279 45.289 45.100 -0.149 0.000 0.632 88 G HN 0.336 nan 8.290 nan 0.000 0.533 89 V N 0.936 120.938 119.914 0.146 0.000 2.924 89 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 89 V C 0.894 177.150 176.094 0.271 0.000 1.073 89 V CA 0.338 62.750 62.300 0.186 0.000 1.098 89 V CB 1.542 33.467 31.823 0.170 0.000 1.000 89 V HN 0.518 nan 8.190 nan 0.000 0.484 90 E N 4.177 124.483 120.200 0.177 0.000 2.344 90 E HA 0.351 4.700 4.350 -0.000 0.000 0.270 90 E C -1.019 175.628 176.600 0.078 0.000 1.021 90 E CA 0.089 56.558 56.400 0.114 0.000 0.887 90 E CB 1.026 30.770 29.700 0.073 0.000 0.997 90 E HN 0.519 nan 8.360 nan 0.000 0.429 91 V N 6.089 126.010 119.914 0.012 0.000 2.487 91 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 91 V C -0.296 175.781 176.094 -0.028 0.000 1.028 91 V CA -0.934 61.370 62.300 0.008 0.000 0.860 91 V CB 1.702 33.537 31.823 0.020 0.000 0.991 91 V HN 0.586 nan 8.190 nan 0.000 0.427 92 K N 4.558 124.943 120.400 -0.024 0.000 2.259 92 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 92 K C -0.982 175.612 176.600 -0.010 0.000 0.936 92 K CA -0.616 55.663 56.287 -0.013 0.000 0.810 92 K CB 2.845 35.360 32.500 0.026 0.000 1.143 92 K HN 0.473 nan 8.250 nan 0.000 0.427 93 L N 1.617 122.850 121.223 0.017 0.000 2.343 93 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 93 L C -0.305 176.624 176.870 0.098 0.000 1.056 93 L CA -0.682 54.186 54.840 0.046 0.000 0.804 93 L CB 0.866 42.941 42.059 0.027 0.000 1.203 93 L HN 0.593 nan 8.230 nan 0.000 0.440 94 H N 0.693 119.758 119.070 -0.008 0.000 2.782 94 H HA 0.287 4.843 4.556 -0.000 0.000 0.347 94 H C -1.183 174.158 175.328 0.022 0.000 1.038 94 H CA -0.779 55.272 56.048 0.005 0.000 1.255 94 H CB 1.228 31.025 29.762 0.059 0.000 1.623 94 H HN 0.468 nan 8.280 nan 0.000 0.525 95 D N 2.673 122.877 120.400 -0.328 0.000 2.488 95 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 95 D C 0.026 176.247 176.300 -0.132 0.000 1.138 95 D CA 0.698 54.583 54.000 -0.191 0.000 0.873 95 D CB 0.650 41.335 40.800 -0.191 0.000 1.183 95 D HN 0.591 nan 8.370 nan 0.000 0.458 96 E N 2.536 122.721 120.200 -0.025 0.000 2.675 96 E HA 0.140 4.490 4.350 -0.000 0.000 0.236 96 E C -0.698 175.913 176.600 0.017 0.000 1.059 96 E CA -0.655 55.759 56.400 0.023 0.000 0.775 96 E CB 0.432 30.172 29.700 0.066 0.000 1.356 96 E HN 0.255 nan 8.360 nan 0.000 0.403 97 R N 2.839 123.342 120.500 0.006 0.000 2.441 97 R HA 0.340 4.680 4.340 -0.000 0.000 0.284 97 R C 0.293 176.602 176.300 0.015 0.000 1.070 97 R CA -0.507 55.598 56.100 0.008 0.000 1.047 97 R CB 1.106 31.407 30.300 0.002 0.000 1.016 97 R HN 0.435 nan 8.270 nan 0.000 0.477 98 L N 1.965 123.196 121.223 0.015 0.000 2.483 98 L HA 0.057 4.397 4.340 -0.000 0.000 0.276 98 L C 0.588 177.465 176.870 0.012 0.000 1.213 98 L CA 0.530 55.378 54.840 0.014 0.000 0.843 98 L CB 0.613 42.679 42.059 0.011 0.000 1.107 98 L HN 0.809 nan 8.230 nan 0.000 0.487 99 S N 0.156 115.863 115.700 0.011 0.000 2.618 99 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 99 S C -0.577 174.028 174.600 0.008 0.000 1.138 99 S CA -0.930 57.276 58.200 0.010 0.000 0.844 99 S CB 1.767 64.975 63.200 0.013 0.000 1.127 99 S HN 0.439 nan 8.310 nan 0.000 0.474 100 T N 2.016 116.575 114.554 0.007 0.000 2.814 100 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 100 T C -0.107 174.596 174.700 0.005 0.000 0.956 100 T CA -0.261 61.842 62.100 0.005 0.000 1.123 100 T CB 0.432 69.302 68.868 0.004 0.000 0.902 100 T HN 0.548 nan 8.240 nan 0.000 0.528 101 V N 6.008 125.925 119.914 0.004 0.000 2.455 101 V HA 0.128 4.248 4.120 -0.000 0.000 0.273 101 V C 0.941 177.037 176.094 0.003 0.000 1.045 101 V CA -0.617 61.685 62.300 0.004 0.000 0.976 101 V CB 0.194 32.019 31.823 0.002 0.000 0.993 101 V HN 0.862 nan 8.190 nan 0.000 0.475 102 E N 4.573 124.775 120.200 0.004 0.000 2.392 102 E HA 0.543 4.893 4.350 -0.000 0.000 0.259 102 E C 0.331 176.932 176.600 0.002 0.000 1.108 102 E CA -0.486 55.916 56.400 0.003 0.000 0.916 102 E CB 0.923 30.625 29.700 0.004 0.000 0.989 102 E HN 0.648 nan 8.360 nan 0.000 0.432 111 G N 0.377 109.337 108.800 0.266 0.000 2.205 111 G HA2 0.012 3.972 3.960 -0.000 0.000 0.180 111 G HA3 0.012 3.972 3.960 -0.000 0.000 0.180 111 G C 0.601 175.472 174.900 -0.049 0.000 1.004 111 G CA 0.363 45.489 45.100 0.043 0.000 0.670 111 G HN 2.022 nan 8.290 nan 0.000 0.496 115 A N 3.403 126.236 122.820 0.022 0.000 2.435 115 A HA 0.715 5.035 4.320 -0.000 0.000 0.304 115 A C -0.323 177.271 177.584 0.017 0.000 1.064 115 A CA -0.748 51.312 52.037 0.040 0.000 0.727 115 A CB 1.185 20.232 19.000 0.078 0.000 1.284 115 A HN 0.545 nan 8.150 nan 0.000 0.415 116 L N 1.765 122.995 121.223 0.012 0.000 2.479 116 L HA 0.102 4.442 4.340 -0.000 0.000 0.270 116 L C 0.822 177.697 176.870 0.009 0.000 1.236 116 L CA -0.654 54.190 54.840 0.005 0.000 0.823 116 L CB 0.105 42.164 42.059 0.001 0.000 1.098 116 L HN 0.880 nan 8.230 nan 0.000 0.500 117 N N 1.102 119.806 118.700 0.006 0.000 2.453 117 N HA -0.052 4.688 4.740 -0.000 0.000 0.253 117 N C 0.400 175.913 175.510 0.006 0.000 1.252 117 N CA -0.256 52.798 53.050 0.008 0.000 0.917 117 N CB 0.748 39.238 38.487 0.006 0.000 1.117 117 N HN 0.592 nan 8.380 nan 0.000 0.442 118 K N 1.129 121.532 120.400 0.006 0.000 2.089 118 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 118 K C 1.800 178.397 176.600 -0.005 0.000 1.048 118 K CA 1.933 58.220 56.287 0.001 0.000 0.926 118 K CB -0.745 31.754 32.500 -0.001 0.000 0.714 118 K HN 0.762 nan 8.250 nan 0.000 0.448 119 G N 0.953 109.751 108.800 -0.004 0.000 2.418 119 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 119 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 119 G C 1.339 176.235 174.900 -0.008 0.000 1.158 119 G CA 0.839 45.935 45.100 -0.006 0.000 0.771 119 G HN 0.320 nan 8.290 nan 0.000 0.545 120 K N -0.224 120.172 120.400 -0.006 0.000 2.167 120 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 120 K C 2.536 179.127 176.600 -0.014 0.000 1.052 120 K CA 0.374 56.654 56.287 -0.012 0.000 0.956 120 K CB -0.042 32.452 32.500 -0.009 0.000 0.735 120 K HN 0.183 nan 8.250 nan 0.000 0.451 121 V N 2.273 122.182 119.914 -0.009 0.000 2.407 121 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 121 V C 1.290 177.375 176.094 -0.014 0.000 1.055 121 V CA 1.856 64.152 62.300 -0.008 0.000 1.049 121 V CB -0.370 31.452 31.823 -0.002 0.000 0.662 121 V HN 0.276 nan 8.190 nan 0.000 0.455 122 D N -0.303 120.086 120.400 -0.018 0.000 2.350 122 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 122 D C 1.972 178.255 176.300 -0.029 0.000 0.968 122 D CA 0.932 54.916 54.000 -0.027 0.000 0.894 122 D CB 0.053 40.833 40.800 -0.033 0.000 0.909 122 D HN 0.376 nan 8.370 nan 0.000 0.520 123 S N -0.310 115.374 115.700 -0.026 0.000 2.557 123 S HA 0.252 4.722 4.470 -0.000 0.000 0.223 123 S C 1.808 176.390 174.600 -0.030 0.000 0.969 123 S CA 0.067 58.249 58.200 -0.030 0.000 0.927 123 S CB 0.714 63.891 63.200 -0.039 0.000 0.806 123 S HN 0.269 nan 8.310 nan 0.000 0.489 124 A N 1.566 124.373 122.820 -0.022 0.000 1.940 124 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 124 A C 2.218 179.795 177.584 -0.012 0.000 1.176 124 A CA 1.877 53.903 52.037 -0.017 0.000 0.631 124 A CB -0.737 18.257 19.000 -0.010 0.000 0.814 124 A HN 0.446 nan 8.150 nan 0.000 0.446 125 S N -0.509 115.187 115.700 -0.007 0.000 2.402 125 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 125 S C 2.220 176.825 174.600 0.008 0.000 1.021 125 S CA 0.949 59.153 58.200 0.007 0.000 0.974 125 S CB -0.325 62.882 63.200 0.011 0.000 0.800 125 S HN 0.786 nan 8.310 nan 0.000 0.484 126 A N 1.031 123.846 122.820 -0.009 0.000 1.930 126 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 126 A C 2.271 179.823 177.584 -0.053 0.000 1.175 126 A CA 1.229 53.249 52.037 -0.027 0.000 0.627 126 A CB -0.756 18.209 19.000 -0.058 0.000 0.815 126 A HN 0.343 nan 8.150 nan 0.000 0.443 127 V N 0.158 120.040 119.914 -0.053 0.000 2.343 127 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 127 V C 2.399 178.479 176.094 -0.023 0.000 1.051 127 V CA 2.071 64.338 62.300 -0.055 0.000 1.036 127 V CB -0.703 31.092 31.823 -0.047 0.000 0.654 127 V HN 0.571 nan 8.190 nan 0.000 0.451 128 I N -0.423 120.147 120.570 -0.001 0.000 2.226 128 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 128 I C 2.255 178.404 176.117 0.053 0.000 1.100 128 I CA 1.718 63.034 61.300 0.027 0.000 1.374 128 I CB -0.315 37.705 38.000 0.033 0.000 1.057 128 I HN 0.222 nan 8.210 nan 0.000 0.413 129 I N -0.135 120.467 120.570 0.054 0.000 2.163 129 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 129 I C 2.428 178.557 176.117 0.020 0.000 1.085 129 I CA 1.289 62.644 61.300 0.091 0.000 1.347 129 I CB -0.296 37.748 38.000 0.073 0.000 1.044 129 I HN 0.236 nan 8.210 nan 0.000 0.408 130 L N 0.602 121.804 121.223 -0.035 0.000 2.072 130 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 130 L C 2.374 179.251 176.870 0.010 0.000 1.079 130 L CA 1.794 56.597 54.840 -0.061 0.000 0.752 130 L CB -0.671 41.321 42.059 -0.113 0.000 0.906 130 L HN 0.193 nan 8.230 nan 0.000 0.436 131 E N -1.195 119.012 120.200 0.011 0.000 2.077 131 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 131 E C 2.227 178.860 176.600 0.055 0.000 0.989 131 E CA 1.336 57.752 56.400 0.026 0.000 0.800 131 E CB -0.208 29.502 29.700 0.016 0.000 0.746 131 E HN 0.539 nan 8.360 nan 0.000 0.452 132 S N 0.010 115.760 115.700 0.083 0.000 2.356 132 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 132 S C 0.989 175.655 174.600 0.111 0.000 1.032 132 S CA 0.624 58.914 58.200 0.150 0.000 1.005 132 S CB -0.319 63.049 63.200 0.280 0.000 0.867 132 S HN 0.279 nan 8.310 nan 0.000 0.449 136 Q N 0.543 120.338 119.800 -0.008 0.000 2.482 136 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 136 Q C 0.767 176.589 176.000 -0.296 0.000 0.961 136 Q CA 0.871 56.644 55.803 -0.050 0.000 0.945 136 Q CB 0.604 29.449 28.738 0.178 0.000 1.012 136 Q HN 0.385 nan 8.270 nan 0.000 0.515 137 G N 0.111 108.746 108.800 -0.275 0.000 2.149 137 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 137 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 137 G C -0.425 174.161 174.900 -0.523 0.000 1.018 137 G CA -0.164 44.725 45.100 -0.352 0.000 0.728 137 G HN 0.248 nan 8.290 nan 0.000 0.508 138 Y N 0.000 120.042 120.300 -0.430 0.000 2.660 138 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 138 Y CA 0.000 57.726 58.100 -0.624 0.000 1.940 138 Y CB 0.000 37.688 38.460 -1.286 0.000 1.050 138 Y HN 0.000 nan 8.280 nan 0.000 0.758