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 2vql_1_D DATA FIRST_RESID 17 DATA SEQUENCE YNWVAcGILE GGLKAAGVLE EGQYNRELAE AIAAKGEGFW TTQFPQIGDW DATA SEQUENCE NEDQAAALAD RAQTcGLVKA D 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.000 17 Y C 0.000 175.975 175.900 0.125 0.000 0.000 17 Y CA 0.000 58.149 58.100 0.081 0.000 0.000 17 Y CB 0.000 38.493 38.460 0.055 0.000 0.000 18 N N 1.407 119.955 118.700 -0.253 0.000 2.133 18 N HA -0.298 4.442 4.740 -0.000 0.000 0.193 18 N C 1.692 177.026 175.510 -0.293 0.000 1.012 18 N CA 2.311 55.128 53.050 -0.389 0.000 0.871 18 N CB -1.197 37.289 38.487 -0.002 0.000 1.011 18 N HN 0.673 nan 8.380 nan 0.000 0.435 19 W N 0.602 121.733 121.300 -0.281 0.000 2.387 19 W HA -0.087 4.573 4.660 -0.000 0.000 0.272 19 W C 1.468 177.871 176.519 -0.193 0.000 1.224 19 W CA 0.864 58.100 57.345 -0.182 0.000 1.210 19 W CB 0.127 29.522 29.460 -0.108 0.000 1.125 19 W HN 0.052 nan 8.180 nan 0.000 0.572 20 V N 0.800 120.642 119.914 -0.121 0.000 2.261 20 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 20 V C 2.547 178.530 176.094 -0.185 0.000 1.047 20 V CA 2.277 64.501 62.300 -0.126 0.000 1.015 20 V CB -1.555 30.214 31.823 -0.091 0.000 0.642 20 V HN 0.154 nan 8.190 nan 0.000 0.446 21 A N -1.091 121.535 122.820 -0.324 0.000 1.940 21 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 21 A C 2.339 179.801 177.584 -0.202 0.000 1.176 21 A CA 2.320 54.230 52.037 -0.212 0.000 0.631 21 A CB -1.206 17.664 19.000 -0.216 0.000 0.814 21 A HN 0.606 nan 8.150 nan 0.000 0.446 22 c N -1.134 117.286 118.600 -0.300 0.000 2.425 22 c HA -0.006 4.564 4.570 -0.000 0.000 0.277 22 c C 2.975 176.913 174.090 -0.253 0.000 1.280 22 c CA 0.594 56.713 56.329 -0.350 0.000 1.744 22 c CB -1.616 40.505 42.510 -0.649 0.000 1.989 22 c HN 0.723 nan 8.230 nan 0.000 0.491 23 G N 0.642 109.321 108.800 -0.201 0.000 2.421 23 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 23 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 23 G C 1.359 176.209 174.900 -0.082 0.000 1.171 23 G CA 1.001 46.032 45.100 -0.115 0.000 0.775 23 G HN 0.465 nan 8.290 nan 0.000 0.543 24 I N 0.385 120.912 120.570 -0.072 0.000 2.194 24 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 24 I C 2.541 178.624 176.117 -0.055 0.000 1.093 24 I CA 0.767 62.039 61.300 -0.047 0.000 1.355 24 I CB -0.392 37.591 38.000 -0.028 0.000 1.046 24 I HN 0.178 nan 8.210 nan 0.000 0.413 25 L N 0.597 121.771 121.223 -0.081 0.000 2.012 25 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 25 L C 2.494 179.319 176.870 -0.075 0.000 1.073 25 L CA 1.968 56.759 54.840 -0.080 0.000 0.748 25 L CB -0.682 41.313 42.059 -0.108 0.000 0.891 25 L HN 0.341 nan 8.230 nan 0.000 0.431 26 E N -1.054 119.092 120.200 -0.089 0.000 2.153 26 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 26 E C 1.983 178.553 176.600 -0.050 0.000 0.988 26 E CA 0.946 57.301 56.400 -0.074 0.000 0.811 26 E CB -0.318 29.333 29.700 -0.082 0.000 0.746 26 E HN 0.656 nan 8.360 nan 0.000 0.466 27 G N 0.521 109.295 108.800 -0.043 0.000 2.505 27 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 27 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 27 G C 1.550 176.435 174.900 -0.025 0.000 1.237 27 G CA 0.765 45.847 45.100 -0.029 0.000 0.802 27 G HN 0.430 nan 8.290 nan 0.000 0.549 28 G N 0.958 109.743 108.800 -0.025 0.000 2.574 28 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 28 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 28 G C 1.864 176.751 174.900 -0.021 0.000 1.173 28 G CA 1.064 46.152 45.100 -0.020 0.000 0.772 28 G HN 0.405 nan 8.290 nan 0.000 0.585 29 L N -0.300 120.906 121.223 -0.029 0.000 2.083 29 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 29 L C 2.896 179.752 176.870 -0.023 0.000 1.083 29 L CA 1.480 56.302 54.840 -0.029 0.000 0.752 29 L CB -0.292 41.744 42.059 -0.039 0.000 0.899 29 L HN 0.205 nan 8.230 nan 0.000 0.433 30 K N -0.293 120.092 120.400 -0.024 0.000 2.228 30 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 30 K C 2.015 178.607 176.600 -0.013 0.000 1.051 30 K CA 0.894 57.170 56.287 -0.019 0.000 0.960 30 K CB 0.061 32.549 32.500 -0.021 0.000 0.743 30 K HN 0.261 nan 8.250 nan 0.000 0.458 31 A N 0.264 123.076 122.820 -0.013 0.000 2.119 31 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 31 A C 1.855 179.436 177.584 -0.005 0.000 1.152 31 A CA 1.163 53.195 52.037 -0.008 0.000 0.708 31 A CB -0.075 18.921 19.000 -0.008 0.000 0.805 31 A HN 0.292 nan 8.150 nan 0.000 0.460 32 A N -1.497 121.319 122.820 -0.007 0.000 2.275 32 A HA 0.443 4.762 4.320 -0.000 0.000 0.212 32 A C 1.634 179.216 177.584 -0.003 0.000 1.201 32 A CA 0.927 52.962 52.037 -0.003 0.000 0.843 32 A CB -0.836 18.162 19.000 -0.004 0.000 0.873 32 A HN 1.707 nan 8.150 nan 0.000 0.492 33 G N -0.636 108.160 108.800 -0.005 0.000 2.225 33 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 33 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 33 G C 0.919 175.816 174.900 -0.005 0.000 1.024 33 G CA 1.102 46.199 45.100 -0.005 0.000 0.784 33 G HN 1.587 nan 8.290 nan 0.000 0.507 34 V N -3.352 116.557 119.914 -0.008 0.000 3.621 34 V HA 0.690 4.810 4.120 -0.000 0.000 0.263 34 V C 0.857 176.945 176.094 -0.011 0.000 1.272 34 V CA 0.820 63.115 62.300 -0.008 0.000 1.080 34 V CB 0.537 32.355 31.823 -0.009 0.000 0.816 34 V HN 0.744 nan 8.190 nan 0.000 0.451 35 L N 3.385 124.598 121.223 -0.016 0.000 2.296 35 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 35 L C -0.280 176.578 176.870 -0.020 0.000 1.023 35 L CA -0.448 54.379 54.840 -0.022 0.000 0.812 35 L CB 1.241 43.281 42.059 -0.032 0.000 1.223 35 L HN 0.619 nan 8.230 nan 0.000 0.421 36 E N 2.437 122.624 120.200 -0.021 0.000 2.336 36 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 36 E C -1.055 175.526 176.600 -0.031 0.000 0.906 36 E CA -1.010 55.378 56.400 -0.020 0.000 0.781 36 E CB 1.451 31.145 29.700 -0.011 0.000 1.261 36 E HN 0.509 nan 8.360 nan 0.000 0.436 37 E N 0.207 120.390 120.200 -0.030 0.000 2.442 37 E HA 0.226 4.576 4.350 -0.000 0.000 0.262 37 E C 0.550 177.118 176.600 -0.053 0.000 1.004 37 E CA 1.747 58.124 56.400 -0.039 0.000 0.928 37 E CB 0.323 30.006 29.700 -0.028 0.000 0.937 37 E HN 0.797 nan 8.360 nan 0.000 0.446 38 G N 2.920 111.672 108.800 -0.080 0.000 2.338 38 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.296 38 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.296 38 G C 0.128 174.923 174.900 -0.174 0.000 1.040 38 G CA 0.791 45.816 45.100 -0.126 0.000 1.004 38 G HN 0.526 nan 8.290 nan 0.000 0.509 39 Q N -1.614 118.085 119.800 -0.169 0.000 2.166 39 Q HA 0.742 5.081 4.340 -0.000 0.000 0.226 39 Q C -0.550 175.297 176.000 -0.255 0.000 0.989 39 Q CA -0.914 54.813 55.803 -0.125 0.000 0.966 39 Q CB 0.933 29.644 28.738 -0.046 0.000 1.173 39 Q HN 0.321 nan 8.270 nan 0.000 0.509 40 Y N 0.249 120.540 120.300 -0.015 0.000 2.524 40 Y HA 0.160 4.710 4.550 -0.000 0.000 0.344 40 Y C 0.886 176.774 175.900 -0.020 0.000 1.012 40 Y CA -0.717 57.373 58.100 -0.015 0.000 1.068 40 Y CB 1.305 39.758 38.460 -0.012 0.000 1.249 40 Y HN 0.711 nan 8.280 nan 0.000 0.468 41 N N 1.210 120.020 118.700 0.183 0.000 2.104 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 41 N C 1.565 177.111 175.510 0.060 0.000 1.024 41 N CA 1.678 54.778 53.050 0.082 0.000 0.853 41 N CB 0.133 38.659 38.487 0.066 0.000 1.008 41 N HN 0.748 nan 8.380 nan 0.000 0.424 42 R N 0.653 121.195 120.500 0.070 0.000 2.062 42 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 42 R C 2.227 178.547 176.300 0.033 0.000 1.136 42 R CA 1.376 57.492 56.100 0.028 0.000 0.948 42 R CB -0.147 30.150 30.300 -0.006 0.000 0.845 42 R HN 0.366 nan 8.270 nan 0.000 0.430 43 E N 0.233 120.475 120.200 0.070 0.000 2.097 43 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 43 E C 1.887 178.510 176.600 0.037 0.000 1.000 43 E CA 1.302 57.739 56.400 0.062 0.000 0.804 43 E CB -0.088 29.680 29.700 0.113 0.000 0.740 43 E HN 0.120 nan 8.360 nan 0.000 0.454 44 L N 0.547 121.791 121.223 0.035 0.000 2.072 44 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 44 L C 2.190 179.059 176.870 -0.003 0.000 1.079 44 L CA 1.842 56.687 54.840 0.009 0.000 0.752 44 L CB -0.515 41.543 42.059 -0.002 0.000 0.906 44 L HN 0.021 nan 8.230 nan 0.000 0.436 45 A N -0.598 122.220 122.820 -0.004 0.000 1.948 45 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 45 A C 2.151 179.725 177.584 -0.017 0.000 1.177 45 A CA 2.028 54.054 52.037 -0.018 0.000 0.636 45 A CB -0.649 18.340 19.000 -0.018 0.000 0.815 45 A HN 0.642 nan 8.150 nan 0.000 0.449 46 E N -0.432 119.763 120.200 -0.007 0.000 2.106 46 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 46 E C 2.329 178.926 176.600 -0.004 0.000 0.984 46 E CA 0.877 57.274 56.400 -0.006 0.000 0.806 46 E CB -0.272 29.427 29.700 -0.002 0.000 0.750 46 E HN 0.635 nan 8.360 nan 0.000 0.458 47 A N 1.392 124.210 122.820 -0.003 0.000 1.898 47 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 47 A C 2.179 179.761 177.584 -0.005 0.000 1.181 47 A CA 0.857 52.893 52.037 -0.002 0.000 0.620 47 A CB -0.518 18.482 19.000 -0.000 0.000 0.819 47 A HN 0.109 nan 8.150 nan 0.000 0.442 48 I N -0.208 120.355 120.570 -0.012 0.000 2.286 48 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 48 I C 2.929 179.038 176.117 -0.013 0.000 1.115 48 I CA 0.999 62.289 61.300 -0.017 0.000 1.392 48 I CB -0.312 37.668 38.000 -0.033 0.000 1.065 48 I HN 0.359 nan 8.210 nan 0.000 0.418 49 A N 0.845 123.656 122.820 -0.015 0.000 1.873 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 49 A C 2.597 180.189 177.584 0.013 0.000 1.186 49 A CA 1.694 53.728 52.037 -0.005 0.000 0.616 49 A CB -0.920 18.074 19.000 -0.009 0.000 0.823 49 A HN 0.398 nan 8.150 nan 0.000 0.442 50 A N -0.102 122.722 122.820 0.008 0.000 1.903 50 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 50 A C 2.114 179.709 177.584 0.019 0.000 1.191 50 A CA 2.078 54.121 52.037 0.011 0.000 0.638 50 A CB -0.496 18.507 19.000 0.005 0.000 0.823 50 A HN 0.384 nan 8.150 nan 0.000 0.451 51 K N -1.002 119.409 120.400 0.018 0.000 2.103 51 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 51 K C 1.947 178.573 176.600 0.042 0.000 1.048 51 K CA 1.433 57.735 56.287 0.025 0.000 0.930 51 K CB -0.752 31.759 32.500 0.019 0.000 0.716 51 K HN 0.525 nan 8.250 nan 0.000 0.444 52 G N 0.607 109.439 108.800 0.053 0.000 2.880 52 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 52 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 52 G C 0.425 175.388 174.900 0.105 0.000 1.157 52 G CA -0.219 44.934 45.100 0.090 0.000 0.779 52 G HN 0.241 nan 8.290 nan 0.000 0.539 53 E N 1.124 121.367 120.200 0.071 0.000 1.800 53 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 53 E C 0.862 177.491 176.600 0.048 0.000 1.219 53 E CA 0.054 56.491 56.400 0.061 0.000 1.051 53 E CB -0.404 29.312 29.700 0.027 0.000 1.074 53 E HN 0.246 nan 8.360 nan 0.000 0.433 54 G N 1.212 110.071 108.800 0.098 0.000 3.211 54 G HA2 0.177 4.136 3.960 -0.000 0.000 0.262 54 G HA3 0.177 4.136 3.960 -0.000 0.000 0.262 54 G C 0.053 175.037 174.900 0.140 0.000 1.352 54 G CA -0.754 44.407 45.100 0.101 0.000 1.004 54 G HN 0.409 nan 8.290 nan 0.000 0.559 55 F N -0.908 119.148 119.950 0.176 0.000 2.192 55 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 55 F C 2.273 178.329 175.800 0.428 0.000 1.079 55 F CA 1.445 59.587 58.000 0.237 0.000 1.303 55 F CB 0.035 39.160 39.000 0.209 0.000 1.024 55 F HN 0.462 nan 8.300 nan 0.000 0.494 56 W N 0.489 121.957 121.300 0.280 0.000 2.381 56 W HA -0.218 4.442 4.660 0.001 0.000 0.301 56 W C 2.655 179.356 176.519 0.303 0.000 1.205 56 W CA 1.453 58.978 57.345 0.300 0.000 1.285 56 W CB -0.365 29.230 29.460 0.225 0.000 1.133 56 W HN 0.072 nan 8.180 nan 0.000 0.521 57 T N -3.272 111.515 114.554 0.388 0.000 2.942 57 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 57 T C 1.476 176.261 174.700 0.141 0.000 1.062 57 T CA 1.672 63.920 62.100 0.246 0.000 1.139 57 T CB -0.653 68.332 68.868 0.196 0.000 0.883 57 T HN -0.130 nan 8.240 nan 0.000 0.468 58 T N 1.914 116.527 114.554 0.099 0.000 2.622 58 T HA -0.188 4.161 4.350 -0.000 0.000 0.266 58 T C 1.980 176.643 174.700 -0.063 0.000 1.047 58 T CA 1.851 63.952 62.100 0.001 0.000 1.159 58 T CB -0.537 68.305 68.868 -0.043 0.000 0.863 58 T HN 0.486 nan 8.240 nan 0.000 0.422 59 Q N 0.700 120.408 119.800 -0.154 0.000 1.993 59 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 59 Q C -0.100 175.581 176.000 -0.531 0.000 0.984 59 Q CA 1.302 56.808 55.803 -0.494 0.000 0.837 59 Q CB -0.331 27.817 28.738 -0.984 0.000 0.902 59 Q HN 0.551 nan 8.270 nan 0.000 0.423 60 F N 0.325 120.225 119.950 -0.083 0.000 2.410 60 F HA 0.329 4.856 4.527 -0.001 0.000 0.349 60 F C -1.649 174.129 175.800 -0.037 0.000 1.117 60 F CA -2.552 55.394 58.000 -0.089 0.000 1.104 60 F CB 1.087 39.991 39.000 -0.161 0.000 1.122 60 F HN 0.081 nan 8.300 nan 0.000 0.483 61 P HA -0.116 nan 4.420 nan 0.000 0.219 61 P C 1.249 178.611 177.300 0.103 0.000 1.150 61 P CA 1.242 64.392 63.100 0.085 0.000 0.814 61 P CB 0.210 31.941 31.700 0.052 0.000 0.787 62 Q N -0.652 119.211 119.800 0.105 0.000 2.119 62 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 62 Q C 2.177 178.253 176.000 0.125 0.000 0.972 62 Q CA 1.116 56.972 55.803 0.087 0.000 0.847 62 Q CB -0.523 28.235 28.738 0.033 0.000 0.903 62 Q HN 0.295 nan 8.270 nan 0.000 0.433 63 I N 0.168 120.808 120.570 0.116 0.000 2.179 63 I HA -0.200 3.969 4.170 -0.000 0.000 0.242 63 I C 2.335 178.618 176.117 0.277 0.000 1.088 63 I CA 1.156 62.554 61.300 0.165 0.000 1.357 63 I CB -0.592 37.474 38.000 0.111 0.000 1.051 63 I HN 0.275 nan 8.210 nan 0.000 0.409 64 G N 0.260 109.181 108.800 0.203 0.000 2.442 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 64 G C 1.080 176.067 174.900 0.144 0.000 1.141 64 G CA 1.249 46.448 45.100 0.164 0.000 0.763 64 G HN 0.349 nan 8.290 nan 0.000 0.554 65 D N -1.571 118.917 120.400 0.148 0.000 2.333 65 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 65 D C 1.641 178.028 176.300 0.146 0.000 0.984 65 D CA -0.027 54.042 54.000 0.114 0.000 0.873 65 D CB -0.068 40.786 40.800 0.090 0.000 0.935 65 D HN 0.521 nan 8.370 nan 0.000 0.521 66 W N 1.475 122.789 121.300 0.023 0.000 2.407 66 W HA -0.104 4.555 4.660 -0.001 0.000 0.305 66 W C 1.949 178.483 176.519 0.025 0.000 1.196 66 W CA 1.329 58.687 57.345 0.021 0.000 1.311 66 W CB -0.405 29.067 29.460 0.019 0.000 1.135 66 W HN -0.108 nan 8.180 nan 0.000 0.514 67 N N 0.270 119.064 118.700 0.157 0.000 2.036 67 N HA -0.295 4.445 4.740 -0.000 0.000 0.195 67 N C 1.718 177.124 175.510 -0.174 0.000 1.037 67 N CA 2.627 55.634 53.050 -0.072 0.000 0.855 67 N CB -0.484 38.103 38.487 0.166 0.000 1.033 67 N HN 0.286 nan 8.380 nan 0.000 0.423 68 E N -0.432 119.730 120.200 -0.065 0.000 2.097 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 68 E C 1.282 177.812 176.600 -0.117 0.000 1.000 68 E CA 1.397 57.758 56.400 -0.066 0.000 0.804 68 E CB -0.167 29.521 29.700 -0.019 0.000 0.740 68 E HN 0.551 nan 8.360 nan 0.000 0.454 69 D N 0.392 120.697 120.400 -0.158 0.000 2.097 69 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 69 D C 2.074 178.228 176.300 -0.244 0.000 0.989 69 D CA 0.934 54.826 54.000 -0.179 0.000 0.827 69 D CB -0.190 40.504 40.800 -0.176 0.000 0.966 69 D HN 0.088 nan 8.370 nan 0.000 0.456 70 Q N 0.323 119.880 119.800 -0.406 0.000 2.079 70 Q HA -0.013 4.326 4.340 -0.000 0.000 0.200 70 Q C 2.249 178.111 176.000 -0.230 0.000 0.974 70 Q CA 1.204 56.770 55.803 -0.394 0.000 0.840 70 Q CB -0.631 27.724 28.738 -0.639 0.000 0.898 70 Q HN 0.283 nan 8.270 nan 0.000 0.430 71 A N 1.165 123.870 122.820 -0.193 0.000 1.908 71 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 71 A C 2.310 179.841 177.584 -0.089 0.000 1.181 71 A CA 2.019 53.988 52.037 -0.114 0.000 0.627 71 A CB -0.618 18.332 19.000 -0.083 0.000 0.818 71 A HN 0.365 nan 8.150 nan 0.000 0.445 72 A N -0.514 122.250 122.820 -0.092 0.000 1.968 72 A HA 0.306 4.626 4.320 -0.000 0.000 0.217 72 A C 2.441 179.984 177.584 -0.068 0.000 1.169 72 A CA 1.678 53.675 52.037 -0.067 0.000 0.638 72 A CB -0.796 18.168 19.000 -0.060 0.000 0.812 72 A HN 0.939 nan 8.150 nan 0.000 0.446 73 A N -0.482 122.283 122.820 -0.092 0.000 1.873 73 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 73 A C 2.109 179.649 177.584 -0.073 0.000 1.186 73 A CA 1.571 53.558 52.037 -0.082 0.000 0.616 73 A CB -0.595 18.343 19.000 -0.104 0.000 0.823 73 A HN 0.512 nan 8.150 nan 0.000 0.442 74 L N -0.275 120.898 121.223 -0.083 0.000 2.056 74 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 74 L C 2.723 179.556 176.870 -0.061 0.000 1.078 74 L CA 1.894 56.691 54.840 -0.071 0.000 0.749 74 L CB -0.506 41.508 42.059 -0.074 0.000 0.901 74 L HN 0.348 nan 8.230 nan 0.000 0.433 75 A N -1.093 121.694 122.820 -0.055 0.000 2.070 75 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 75 A C 1.871 179.431 177.584 -0.040 0.000 1.159 75 A CA 1.875 53.886 52.037 -0.042 0.000 0.656 75 A CB -0.667 18.315 19.000 -0.030 0.000 0.800 75 A HN 0.496 nan 8.150 nan 0.000 0.453 76 D N -0.565 119.810 120.400 -0.043 0.000 2.091 76 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 76 D C 2.155 178.425 176.300 -0.050 0.000 0.980 76 D CA 0.982 54.959 54.000 -0.038 0.000 0.831 76 D CB -0.314 40.465 40.800 -0.034 0.000 0.987 76 D HN 0.362 nan 8.370 nan 0.000 0.460 77 R N 0.431 120.895 120.500 -0.059 0.000 2.127 77 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 77 R C 2.143 178.382 176.300 -0.102 0.000 1.134 77 R CA 1.162 57.216 56.100 -0.077 0.000 0.975 77 R CB -0.209 30.047 30.300 -0.074 0.000 0.865 77 R HN 0.114 nan 8.270 nan 0.000 0.447 78 A N 0.585 123.351 122.820 -0.089 0.000 1.883 78 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 78 A C 2.050 179.573 177.584 -0.101 0.000 1.186 78 A CA 1.370 53.348 52.037 -0.099 0.000 0.624 78 A CB -0.499 18.457 19.000 -0.074 0.000 0.822 78 A HN 0.364 nan 8.150 nan 0.000 0.444 79 Q N -0.741 119.016 119.800 -0.071 0.000 2.079 79 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 79 Q C 2.258 178.221 176.000 -0.060 0.000 0.974 79 Q CA 2.160 57.931 55.803 -0.054 0.000 0.840 79 Q CB -0.269 28.455 28.738 -0.024 0.000 0.898 79 Q HN 0.820 nan 8.270 nan 0.000 0.430 80 T N -2.628 111.885 114.554 -0.068 0.000 3.007 80 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 80 T C 1.760 176.365 174.700 -0.158 0.000 1.107 80 T CA 0.962 63.022 62.100 -0.067 0.000 1.118 80 T CB -0.419 68.418 68.868 -0.051 0.000 0.889 80 T HN 0.273 nan 8.240 nan 0.000 0.506 81 c N 1.182 119.643 118.600 -0.231 0.000 2.626 81 c HA 0.581 5.151 4.570 -0.000 0.000 0.266 81 c C 2.086 175.965 174.090 -0.351 0.000 1.317 81 c CA -0.299 55.774 56.329 -0.426 0.000 1.716 81 c CB -1.520 40.768 42.510 -0.370 0.000 1.819 81 c HN 0.907 nan 8.230 nan 0.000 0.578 82 G N 1.040 109.744 108.800 -0.161 0.000 2.221 82 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.265 82 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.265 82 G C 0.483 175.336 174.900 -0.079 0.000 1.041 82 G CA 0.521 45.584 45.100 -0.062 0.000 0.807 82 G HN 0.562 nan 8.290 nan 0.000 0.502 83 L N -1.304 119.855 121.223 -0.106 0.000 2.408 83 L HA 0.351 4.691 4.340 -0.000 0.000 0.215 83 L C 1.266 178.083 176.870 -0.089 0.000 1.081 83 L CA 0.926 55.707 54.840 -0.097 0.000 0.840 83 L CB 0.054 42.048 42.059 -0.109 0.000 1.002 83 L HN 0.414 nan 8.230 nan 0.000 0.468 84 V N -3.918 115.943 119.914 -0.089 0.000 3.130 84 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 84 V C -0.793 175.234 176.094 -0.111 0.000 1.158 84 V CA -1.282 60.953 62.300 -0.108 0.000 1.029 84 V CB 1.961 33.744 31.823 -0.067 0.000 1.057 84 V HN -0.030 nan 8.190 nan 0.000 0.436 85 K N 1.210 121.493 120.400 -0.196 0.000 2.087 85 K HA 0.779 5.099 4.320 -0.000 0.000 0.255 85 K C 0.200 176.850 176.600 0.084 0.000 0.988 85 K CA -0.083 56.124 56.287 -0.133 0.000 0.915 85 K CB 1.637 33.919 32.500 -0.363 0.000 1.043 85 K HN 1.133 nan 8.250 nan 0.000 0.457 86 A N 2.641 125.535 122.820 0.123 0.000 2.546 86 A HA -0.029 4.291 4.320 -0.000 0.000 0.243 86 A C 0.154 177.854 177.584 0.194 0.000 1.063 86 A CA -0.096 52.020 52.037 0.132 0.000 0.757 86 A CB -0.228 18.823 19.000 0.086 0.000 0.991 86 A HN 0.813 nan 8.150 nan 0.000 0.503 87 D N 0.000 120.467 120.400 0.112 0.000 0.000 87 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 87 D CA 0.000 54.033 54.000 0.055 0.000 0.000 87 D CB 0.000 40.819 40.800 0.033 0.000 0.000 87 D HN 0.000 nan 8.370 nan 0.000 0.000