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 2v6x_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXSTGDFLT KGIELVQKAI DLDTATQYEE AYTAYYNGLD YLXLALKYEK DATA SEQUENCE NPKSKDLIRA KFTEYLNRAE QLKKHLESEE AN 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.443 174.600 -0.262 0.000 1.055 -1 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 -1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 3 T N -0.465 114.158 114.554 0.114 0.000 3.014 3 T HA 0.297 4.647 4.350 -0.001 0.000 0.263 3 T C 1.191 175.954 174.700 0.105 0.000 1.078 3 T CA 0.772 62.923 62.100 0.084 0.000 1.135 3 T CB -0.386 68.516 68.868 0.057 0.000 0.895 3 T HN 0.954 nan 8.240 nan 0.000 0.480 4 G N 0.827 109.713 108.800 0.144 0.000 2.599 4 G HA2 0.384 4.344 3.960 -0.001 0.000 0.264 4 G HA3 0.384 4.344 3.960 -0.001 0.000 0.264 4 G C -1.052 173.979 174.900 0.219 0.000 1.200 4 G CA -0.505 44.661 45.100 0.110 0.000 0.896 4 G HN 0.247 nan 8.290 nan 0.000 0.536 5 D N 0.202 120.683 120.400 0.136 0.000 2.396 5 D HA 0.206 4.846 4.640 -0.001 0.000 0.225 5 D C 0.920 177.353 176.300 0.221 0.000 1.121 5 D CA -0.585 53.530 54.000 0.192 0.000 0.853 5 D CB 0.438 41.293 40.800 0.092 0.000 1.043 5 D HN 0.216 nan 8.370 nan 0.000 0.500 6 F N 2.280 122.262 119.950 0.053 0.000 2.171 6 F HA -0.192 4.335 4.527 -0.001 0.000 0.300 6 F C 2.057 177.920 175.800 0.105 0.000 1.090 6 F CA 0.144 58.217 58.000 0.121 0.000 1.293 6 F CB 0.022 39.146 39.000 0.208 0.000 1.013 6 F HN 0.368 nan 8.300 nan 0.000 0.486 7 L N 0.704 122.096 121.223 0.281 0.000 1.970 7 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 7 L C 2.672 179.604 176.870 0.104 0.000 1.071 7 L CA 2.646 57.600 54.840 0.189 0.000 0.751 7 L CB -1.421 40.729 42.059 0.151 0.000 0.889 7 L HN 0.282 nan 8.230 nan 0.000 0.432 8 T N -3.400 111.187 114.554 0.056 0.000 2.904 8 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 8 T C 1.948 176.601 174.700 -0.079 0.000 1.059 8 T CA 1.198 63.297 62.100 -0.002 0.000 1.137 8 T CB -0.333 68.531 68.868 -0.006 0.000 0.879 8 T HN 0.165 nan 8.240 nan 0.000 0.467 9 K N 1.999 122.303 120.400 -0.159 0.000 2.026 9 K HA 0.076 4.396 4.320 -0.001 0.000 0.208 9 K C 2.517 178.938 176.600 -0.300 0.000 1.048 9 K CA 1.805 57.869 56.287 -0.372 0.000 0.929 9 K CB -1.274 30.767 32.500 -0.764 0.000 0.713 9 K HN 0.413 nan 8.250 nan 0.000 0.439 10 G N 0.878 109.617 108.800 -0.102 0.000 2.446 10 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 10 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 10 G C 1.651 176.556 174.900 0.009 0.000 1.168 10 G CA 1.287 46.433 45.100 0.077 0.000 0.771 10 G HN 0.355 nan 8.290 nan 0.000 0.551 11 I N 0.558 121.131 120.570 0.005 0.000 2.163 11 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 11 I C 2.664 178.729 176.117 -0.088 0.000 1.085 11 I CA 1.602 62.886 61.300 -0.026 0.000 1.347 11 I CB -0.304 37.703 38.000 0.013 0.000 1.044 11 I HN 0.333 nan 8.210 nan 0.000 0.408 12 E N 1.486 121.625 120.200 -0.100 0.000 2.070 12 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 12 E C 2.326 178.839 176.600 -0.145 0.000 1.004 12 E CA 1.641 57.967 56.400 -0.123 0.000 0.805 12 E CB -0.122 29.493 29.700 -0.142 0.000 0.744 12 E HN 0.460 nan 8.360 nan 0.000 0.451 13 L N 0.180 121.314 121.223 -0.150 0.000 2.093 13 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 13 L C 2.548 179.289 176.870 -0.214 0.000 1.085 13 L CA 0.554 55.301 54.840 -0.155 0.000 0.755 13 L CB -0.136 41.867 42.059 -0.092 0.000 0.904 13 L HN 0.085 nan 8.230 nan 0.000 0.435 14 V N -0.603 119.178 119.914 -0.222 0.000 2.358 14 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 14 V C 2.417 178.294 176.094 -0.363 0.000 1.047 14 V CA 1.630 63.714 62.300 -0.359 0.000 1.035 14 V CB -0.531 30.986 31.823 -0.509 0.000 0.658 14 V HN 0.498 nan 8.190 nan 0.000 0.452 15 Q N -0.143 119.510 119.800 -0.246 0.000 2.096 15 Q HA -0.292 4.047 4.340 -0.001 0.000 0.204 15 Q C 2.317 178.204 176.000 -0.188 0.000 0.982 15 Q CA 1.909 57.604 55.803 -0.180 0.000 0.850 15 Q CB -0.252 28.415 28.738 -0.118 0.000 0.901 15 Q HN 0.485 nan 8.270 nan 0.000 0.422 16 K N 1.128 121.406 120.400 -0.202 0.000 2.026 16 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 16 K C 1.867 178.305 176.600 -0.270 0.000 1.048 16 K CA 1.588 57.755 56.287 -0.199 0.000 0.929 16 K CB -0.601 31.791 32.500 -0.180 0.000 0.713 16 K HN 0.165 nan 8.250 nan 0.000 0.439 17 A N 0.693 123.262 122.820 -0.419 0.000 1.917 17 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 17 A C 2.326 179.576 177.584 -0.558 0.000 1.182 17 A CA 1.963 53.588 52.037 -0.687 0.000 0.633 17 A CB -0.761 17.428 19.000 -1.352 0.000 0.819 17 A HN 0.389 nan 8.150 nan 0.000 0.448 18 I N -0.202 120.135 120.570 -0.388 0.000 2.179 18 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 18 I C 1.945 178.012 176.117 -0.083 0.000 1.088 18 I CA 1.485 62.707 61.300 -0.131 0.000 1.357 18 I CB -0.455 37.512 38.000 -0.055 0.000 1.051 18 I HN 0.246 nan 8.210 nan 0.000 0.409 19 D N 0.884 121.217 120.400 -0.112 0.000 2.104 19 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 19 D C 2.295 178.541 176.300 -0.089 0.000 0.994 19 D CA 1.423 55.372 54.000 -0.085 0.000 0.830 19 D CB -0.401 40.345 40.800 -0.091 0.000 0.959 19 D HN 0.277 nan 8.370 nan 0.000 0.452 20 L N 0.582 121.733 121.223 -0.120 0.000 2.046 20 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 20 L C 2.236 179.048 176.870 -0.097 0.000 1.077 20 L CA 1.061 55.833 54.840 -0.114 0.000 0.747 20 L CB -0.357 41.627 42.059 -0.126 0.000 0.896 20 L HN -0.041 nan 8.230 nan 0.000 0.432 21 D N -0.225 120.158 120.400 -0.029 0.000 2.092 21 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 21 D C 2.029 178.362 176.300 0.055 0.000 0.994 21 D CA 1.896 55.970 54.000 0.124 0.000 0.828 21 D CB 0.031 40.992 40.800 0.268 0.000 0.963 21 D HN 0.185 nan 8.370 nan 0.000 0.450 22 T N 0.191 114.761 114.554 0.026 0.000 2.759 22 T HA -0.111 4.239 4.350 -0.001 0.000 0.269 22 T C 1.748 176.418 174.700 -0.050 0.000 1.042 22 T CA 1.658 63.763 62.100 0.008 0.000 1.140 22 T CB -0.391 68.480 68.868 0.004 0.000 0.864 22 T HN 0.283 nan 8.240 nan 0.000 0.455 23 A N 1.093 123.857 122.820 -0.094 0.000 2.235 23 A HA 0.208 4.528 4.320 -0.001 0.000 0.208 23 A C 1.660 179.113 177.584 -0.219 0.000 1.172 23 A CA 1.481 53.444 52.037 -0.123 0.000 0.786 23 A CB -1.036 17.900 19.000 -0.106 0.000 0.804 23 A HN 0.837 nan 8.150 nan 0.000 0.479 24 T N -3.657 110.673 114.554 -0.373 0.000 5.221 24 T HA -0.287 4.062 4.350 -0.001 0.000 0.299 24 T C 0.035 174.191 174.700 -0.906 0.000 1.489 24 T CA 1.694 63.277 62.100 -0.862 0.000 2.593 24 T CB -2.679 65.915 68.868 -0.456 0.000 1.859 24 T HN 0.709 nan 8.240 nan 0.000 0.982 25 Q N 0.387 119.886 119.800 -0.502 0.000 3.027 25 Q HA 0.368 4.707 4.340 -0.001 0.000 0.260 25 Q C 0.397 176.315 176.000 -0.137 0.000 1.379 25 Q CA -0.504 55.146 55.803 -0.255 0.000 1.038 25 Q CB -0.055 28.600 28.738 -0.138 0.000 1.578 25 Q HN 0.670 nan 8.270 nan 0.000 0.571 26 Y N 0.341 120.688 120.300 0.078 0.000 2.314 26 Y HA -0.181 4.369 4.550 -0.001 0.000 0.293 26 Y C 1.695 177.699 175.900 0.174 0.000 1.129 26 Y CA 0.819 58.993 58.100 0.124 0.000 1.201 26 Y CB 0.102 38.635 38.460 0.122 0.000 0.999 26 Y HN 0.416 nan 8.280 nan 0.000 0.541 27 E N 0.541 120.908 120.200 0.278 0.000 2.023 27 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 27 E C 1.976 178.707 176.600 0.220 0.000 1.003 27 E CA 1.912 58.459 56.400 0.244 0.000 0.809 27 E CB -0.251 29.545 29.700 0.160 0.000 0.755 27 E HN 0.451 nan 8.360 nan 0.000 0.449 28 E N 0.551 120.815 120.200 0.108 0.000 2.077 28 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 28 E C 1.961 178.556 176.600 -0.009 0.000 0.989 28 E CA 1.238 57.652 56.400 0.023 0.000 0.800 28 E CB -0.376 29.309 29.700 -0.024 0.000 0.746 28 E HN 0.311 nan 8.360 nan 0.000 0.452 29 A N 0.609 123.453 122.820 0.041 0.000 1.883 29 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 29 A C 2.197 179.854 177.584 0.122 0.000 1.186 29 A CA 1.802 53.839 52.037 -0.000 0.000 0.624 29 A CB -1.000 18.090 19.000 0.150 0.000 0.822 29 A HN 0.467 nan 8.150 nan 0.000 0.444 30 Y N 1.121 121.532 120.300 0.184 0.000 2.128 30 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 30 Y C 2.518 178.469 175.900 0.086 0.000 1.154 30 Y CA 2.396 60.649 58.100 0.255 0.000 1.149 30 Y CB -0.990 37.617 38.460 0.244 0.000 0.976 30 Y HN 0.260 nan 8.280 nan 0.000 0.505 31 T N 1.129 115.446 114.554 -0.396 0.000 2.708 31 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 31 T C 2.144 176.350 174.700 -0.822 0.000 1.037 31 T CA 1.717 63.255 62.100 -0.938 0.000 1.146 31 T CB -0.866 67.735 68.868 -0.444 0.000 0.865 31 T HN 0.540 nan 8.240 nan 0.000 0.435 32 A N 0.296 122.858 122.820 -0.430 0.000 1.883 32 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 32 A C 2.038 179.435 177.584 -0.311 0.000 1.186 32 A CA 1.568 53.389 52.037 -0.360 0.000 0.624 32 A CB -1.168 17.629 19.000 -0.339 0.000 0.822 32 A HN 0.633 nan 8.150 nan 0.000 0.444 33 Y N -0.927 119.250 120.300 -0.205 0.000 2.097 33 Y HA -0.343 4.207 4.550 -0.001 0.000 0.282 33 Y C 2.582 178.422 175.900 -0.100 0.000 1.152 33 Y CA 2.111 60.137 58.100 -0.124 0.000 1.136 33 Y CB -0.689 37.757 38.460 -0.022 0.000 0.975 33 Y HN 0.667 nan 8.280 nan 0.000 0.498 34 Y N -0.201 120.090 120.300 -0.016 0.000 2.242 34 Y HA -0.163 4.387 4.550 -0.001 0.000 0.291 34 Y C 1.818 177.694 175.900 -0.040 0.000 1.137 34 Y CA 0.815 58.870 58.100 -0.076 0.000 1.181 34 Y CB -1.270 37.073 38.460 -0.196 0.000 0.989 34 Y HN -0.015 nan 8.280 nan 0.000 0.527 35 N N 1.230 119.847 118.700 -0.138 0.000 2.069 35 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 35 N C 2.184 177.779 175.510 0.141 0.000 1.031 35 N CA 1.795 54.840 53.050 -0.009 0.000 0.852 35 N CB -1.139 37.283 38.487 -0.109 0.000 1.018 35 N HN 0.625 nan 8.380 nan 0.000 0.423 36 G N 1.280 110.136 108.800 0.093 0.000 2.418 36 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 36 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 36 G C 1.689 176.721 174.900 0.219 0.000 1.158 36 G CA 0.467 45.655 45.100 0.147 0.000 0.771 36 G HN 0.249 nan 8.290 nan 0.000 0.545 37 L N 0.274 121.595 121.223 0.164 0.000 2.131 37 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 37 L C 2.484 179.558 176.870 0.341 0.000 1.092 37 L CA 0.990 55.932 54.840 0.171 0.000 0.759 37 L CB -0.288 41.737 42.059 -0.057 0.000 0.903 37 L HN 0.081 nan 8.230 nan 0.000 0.435 38 D N -0.746 119.785 120.400 0.219 0.000 2.117 38 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 38 D C 2.118 178.488 176.300 0.117 0.000 0.987 38 D CA 1.455 55.529 54.000 0.123 0.000 0.829 38 D CB -0.064 40.714 40.800 -0.036 0.000 0.961 38 D HN 0.282 nan 8.370 nan 0.000 0.460 39 Y N 0.811 121.232 120.300 0.201 0.000 2.200 39 Y HA -0.014 4.535 4.550 -0.001 0.000 0.290 39 Y C 1.603 177.692 175.900 0.314 0.000 1.137 39 Y CA 0.340 58.577 58.100 0.227 0.000 1.163 39 Y CB -0.389 38.116 38.460 0.075 0.000 0.988 39 Y HN -0.088 nan 8.280 nan 0.000 0.518 43 A N 0.665 123.649 122.820 0.273 0.000 1.873 43 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 43 A C 1.994 179.647 177.584 0.114 0.000 1.193 43 A CA 2.346 54.507 52.037 0.207 0.000 0.629 43 A CB -0.550 18.607 19.000 0.261 0.000 0.826 43 A HN 0.296 nan 8.150 nan 0.000 0.447 44 L N 0.089 121.353 121.223 0.068 0.000 2.012 44 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 44 L C 2.404 179.226 176.870 -0.079 0.000 1.073 44 L CA 2.768 57.593 54.840 -0.025 0.000 0.748 44 L CB -0.603 41.384 42.059 -0.120 0.000 0.891 44 L HN 0.522 nan 8.230 nan 0.000 0.431 45 K N -1.903 118.419 120.400 -0.130 0.000 2.103 45 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 45 K C 1.552 177.924 176.600 -0.380 0.000 1.048 45 K CA 1.902 58.008 56.287 -0.302 0.000 0.930 45 K CB -0.234 32.007 32.500 -0.432 0.000 0.716 45 K HN 0.429 nan 8.250 nan 0.000 0.444 46 Y N 0.302 120.553 120.300 -0.081 0.000 2.458 46 Y HA 0.187 4.736 4.550 -0.000 0.000 0.256 46 Y C -0.039 175.824 175.900 -0.063 0.000 1.159 46 Y CA -0.435 57.611 58.100 -0.091 0.000 1.261 46 Y CB 0.482 38.848 38.460 -0.157 0.000 1.119 46 Y HN 0.065 nan 8.280 nan 0.000 0.524 47 E N 1.276 121.508 120.200 0.053 0.000 2.316 47 E HA 0.108 4.458 4.350 -0.001 0.000 0.275 47 E C 0.295 176.906 176.600 0.018 0.000 1.029 47 E CA 0.234 56.658 56.400 0.040 0.000 0.871 47 E CB 0.765 30.485 29.700 0.033 0.000 1.022 47 E HN 0.226 nan 8.360 nan 0.000 0.418 48 K N 2.721 123.135 120.400 0.023 0.000 2.354 48 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 48 K C 0.157 176.763 176.600 0.009 0.000 1.045 48 K CA -0.176 56.118 56.287 0.013 0.000 1.026 48 K CB 0.264 32.775 32.500 0.017 0.000 0.866 48 K HN 0.308 nan 8.250 nan 0.000 0.530 49 N N 2.286 120.994 118.700 0.014 0.000 2.408 49 N HA 0.057 4.797 4.740 -0.001 0.000 0.257 49 N C -1.894 173.622 175.510 0.010 0.000 1.064 49 N CA -2.147 50.911 53.050 0.013 0.000 0.952 49 N CB 1.227 39.725 38.487 0.018 0.000 1.093 49 N HN -0.142 nan 8.380 nan 0.000 0.490 50 P HA -0.136 nan 4.420 nan 0.000 0.218 50 P C 0.566 177.869 177.300 0.006 0.000 1.149 50 P CA 1.414 64.515 63.100 0.002 0.000 0.817 50 P CB 0.522 32.222 31.700 -0.001 0.000 0.785 51 K N -0.070 120.336 120.400 0.010 0.000 2.057 51 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 51 K C 2.435 179.047 176.600 0.020 0.000 1.050 51 K CA 1.417 57.712 56.287 0.014 0.000 0.935 51 K CB -0.514 31.994 32.500 0.014 0.000 0.715 51 K HN 0.059 nan 8.250 nan 0.000 0.439 52 S N 1.481 117.195 115.700 0.023 0.000 2.359 52 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 52 S C 1.791 176.411 174.600 0.034 0.000 1.035 52 S CA 1.298 59.518 58.200 0.033 0.000 1.018 52 S CB -0.127 63.095 63.200 0.036 0.000 0.876 52 S HN 0.267 nan 8.310 nan 0.000 0.448 53 K N 0.863 121.276 120.400 0.021 0.000 2.063 53 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 53 K C 1.737 178.344 176.600 0.012 0.000 1.048 53 K CA 1.529 57.822 56.287 0.010 0.000 0.928 53 K CB -0.324 32.171 32.500 -0.007 0.000 0.713 53 K HN 0.264 nan 8.250 nan 0.000 0.442 54 D N 0.998 121.405 120.400 0.012 0.000 2.104 54 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 54 D C 1.858 178.173 176.300 0.024 0.000 0.994 54 D CA 0.861 54.869 54.000 0.013 0.000 0.830 54 D CB -0.231 40.575 40.800 0.010 0.000 0.959 54 D HN 0.026 nan 8.370 nan 0.000 0.452 55 L N 0.840 122.083 121.223 0.032 0.000 2.027 55 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 55 L C 2.169 179.078 176.870 0.066 0.000 1.074 55 L CA 1.283 56.149 54.840 0.044 0.000 0.745 55 L CB -0.575 41.512 42.059 0.047 0.000 0.898 55 L HN -0.004 nan 8.230 nan 0.000 0.433 56 I N -0.721 119.896 120.570 0.078 0.000 2.208 56 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 56 I C 2.682 178.879 176.117 0.133 0.000 1.097 56 I CA 1.336 62.707 61.300 0.119 0.000 1.363 56 I CB -0.384 37.680 38.000 0.106 0.000 1.051 56 I HN 0.259 nan 8.210 nan 0.000 0.413 57 R N 0.606 121.149 120.500 0.071 0.000 2.083 57 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 57 R C 2.480 178.838 176.300 0.096 0.000 1.137 57 R CA 1.636 57.775 56.100 0.065 0.000 0.951 57 R CB -0.522 29.786 30.300 0.012 0.000 0.851 57 R HN 0.400 nan 8.270 nan 0.000 0.434 58 A N 1.486 124.337 122.820 0.052 0.000 1.883 58 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 58 A C 1.906 179.474 177.584 -0.026 0.000 1.186 58 A CA 1.439 53.485 52.037 0.015 0.000 0.624 58 A CB -0.207 18.794 19.000 0.002 0.000 0.822 58 A HN 0.082 nan 8.150 nan 0.000 0.444 59 K N -1.093 119.304 120.400 -0.005 0.000 2.031 59 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 59 K C 1.720 178.249 176.600 -0.118 0.000 1.049 59 K CA 1.132 57.343 56.287 -0.127 0.000 0.939 59 K CB -0.958 31.586 32.500 0.075 0.000 0.717 59 K HN 0.512 nan 8.250 nan 0.000 0.438 60 F N 2.645 122.600 119.950 0.007 0.000 2.063 60 F HA -0.309 4.218 4.527 -0.001 0.000 0.298 60 F C 2.160 177.962 175.800 0.003 0.000 1.109 60 F CA 2.125 60.170 58.000 0.076 0.000 1.212 60 F CB -0.502 38.546 39.000 0.080 0.000 0.973 60 F HN 0.027 nan 8.300 nan 0.000 0.480 61 T N -0.291 114.377 114.554 0.191 0.000 2.684 61 T HA -0.295 4.054 4.350 -0.001 0.000 0.267 61 T C 1.832 176.472 174.700 -0.099 0.000 1.036 61 T CA 1.710 63.852 62.100 0.069 0.000 1.148 61 T CB -0.494 68.412 68.868 0.063 0.000 0.863 61 T HN 0.510 nan 8.240 nan 0.000 0.436 62 E N -0.127 119.939 120.200 -0.223 0.000 2.051 62 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 62 E C 1.869 178.280 176.600 -0.315 0.000 0.991 62 E CA 1.260 57.466 56.400 -0.323 0.000 0.799 62 E CB -0.173 29.223 29.700 -0.507 0.000 0.748 62 E HN 0.596 nan 8.360 nan 0.000 0.449 63 Y N 0.161 120.389 120.300 -0.120 0.000 2.314 63 Y HA -0.079 4.471 4.550 -0.001 0.000 0.293 63 Y C 2.146 177.843 175.900 -0.339 0.000 1.129 63 Y CA 0.649 58.621 58.100 -0.213 0.000 1.201 63 Y CB -0.670 37.752 38.460 -0.063 0.000 0.999 63 Y HN 0.170 nan 8.280 nan 0.000 0.541 64 L N 0.597 121.692 121.223 -0.214 0.000 2.017 64 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 64 L C 1.838 178.630 176.870 -0.131 0.000 1.073 64 L CA 1.735 56.446 54.840 -0.214 0.000 0.745 64 L CB -0.871 41.050 42.059 -0.230 0.000 0.894 64 L HN 0.057 nan 8.230 nan 0.000 0.432 65 N N -0.018 118.613 118.700 -0.115 0.000 2.061 65 N HA -0.249 4.490 4.740 -0.001 0.000 0.193 65 N C 2.050 177.487 175.510 -0.121 0.000 1.030 65 N CA 1.568 54.563 53.050 -0.091 0.000 0.856 65 N CB -0.377 38.061 38.487 -0.081 0.000 1.023 65 N HN 0.273 nan 8.380 nan 0.000 0.424 66 R N 0.994 121.380 120.500 -0.190 0.000 2.073 66 R HA 0.142 4.482 4.340 -0.001 0.000 0.229 66 R C 1.929 178.050 176.300 -0.298 0.000 1.120 66 R CA 1.449 57.395 56.100 -0.256 0.000 0.967 66 R CB -0.847 29.247 30.300 -0.343 0.000 0.862 66 R HN 0.178 nan 8.270 nan 0.000 0.436 67 A N 0.664 123.266 122.820 -0.364 0.000 1.933 67 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 67 A C 1.984 179.604 177.584 0.060 0.000 1.175 67 A CA 1.749 53.720 52.037 -0.110 0.000 0.628 67 A CB -0.526 18.470 19.000 -0.006 0.000 0.814 67 A HN 0.543 nan 8.150 nan 0.000 0.444 68 E N -0.497 119.702 120.200 -0.001 0.000 2.110 68 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 68 E C 2.293 178.882 176.600 -0.019 0.000 0.988 68 E CA 1.331 57.736 56.400 0.009 0.000 0.804 68 E CB -0.182 29.513 29.700 -0.007 0.000 0.745 68 E HN 0.720 nan 8.360 nan 0.000 0.458 69 Q N 0.026 119.799 119.800 -0.046 0.000 2.084 69 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 69 Q C 2.173 178.136 176.000 -0.061 0.000 0.978 69 Q CA 0.911 56.678 55.803 -0.061 0.000 0.844 69 Q CB -0.004 28.681 28.738 -0.089 0.000 0.898 69 Q HN 0.183 nan 8.270 nan 0.000 0.426 70 L N 1.120 122.316 121.223 -0.045 0.000 2.056 70 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 70 L C 2.254 179.097 176.870 -0.045 0.000 1.078 70 L CA 1.722 56.553 54.840 -0.016 0.000 0.749 70 L CB -0.753 41.389 42.059 0.139 0.000 0.901 70 L HN 0.115 nan 8.230 nan 0.000 0.433 71 K N -0.159 120.175 120.400 -0.110 0.000 2.032 71 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 71 K C 2.138 178.640 176.600 -0.162 0.000 1.048 71 K CA 1.620 57.736 56.287 -0.285 0.000 0.927 71 K CB 0.025 32.405 32.500 -0.199 0.000 0.712 71 K HN 0.209 nan 8.250 nan 0.000 0.441 72 K N -0.451 119.901 120.400 -0.079 0.000 2.063 72 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 72 K C 2.275 178.846 176.600 -0.048 0.000 1.048 72 K CA 1.571 57.825 56.287 -0.056 0.000 0.928 72 K CB -0.342 32.139 32.500 -0.033 0.000 0.713 72 K HN 0.361 nan 8.250 nan 0.000 0.442 73 H N 1.074 120.071 119.070 -0.120 0.000 2.353 73 H HA -0.098 4.458 4.556 -0.001 0.000 0.300 73 H C 1.932 177.206 175.328 -0.089 0.000 1.090 73 H CA 1.528 57.507 56.048 -0.115 0.000 1.327 73 H CB 0.049 29.705 29.762 -0.176 0.000 1.383 73 H HN 0.110 nan 8.280 nan 0.000 0.508 74 L N 0.564 121.673 121.223 -0.190 0.000 2.056 74 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 74 L C 2.660 179.415 176.870 -0.192 0.000 1.078 74 L CA 1.233 55.946 54.840 -0.211 0.000 0.749 74 L CB -0.410 41.555 42.059 -0.156 0.000 0.901 74 L HN 0.308 nan 8.230 nan 0.000 0.433 75 E N -0.337 119.766 120.200 -0.162 0.000 2.085 75 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 75 E C 2.347 178.879 176.600 -0.114 0.000 0.994 75 E CA 1.518 57.848 56.400 -0.117 0.000 0.801 75 E CB -0.155 29.489 29.700 -0.093 0.000 0.743 75 E HN 0.313 nan 8.360 nan 0.000 0.453 76 S N 0.436 116.053 115.700 -0.140 0.000 2.356 76 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 76 S C 1.878 176.388 174.600 -0.150 0.000 1.032 76 S CA 1.076 59.197 58.200 -0.131 0.000 1.005 76 S CB -0.077 63.048 63.200 -0.126 0.000 0.867 76 S HN 0.173 nan 8.310 nan 0.000 0.449 77 E N 0.854 120.912 120.200 -0.237 0.000 2.110 77 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 77 E C 2.057 178.595 176.600 -0.103 0.000 0.988 77 E CA 1.112 57.402 56.400 -0.183 0.000 0.804 77 E CB -0.427 29.130 29.700 -0.238 0.000 0.745 77 E HN 0.785 nan 8.360 nan 0.000 0.458 78 E N 0.694 120.835 120.200 -0.098 0.000 2.072 78 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 78 E C 1.912 178.484 176.600 -0.047 0.000 0.985 78 E CA 1.008 57.371 56.400 -0.060 0.000 0.801 78 E CB -0.019 29.647 29.700 -0.057 0.000 0.750 78 E HN 0.157 nan 8.360 nan 0.000 0.452 79 A N 0.126 122.915 122.820 -0.053 0.000 2.119 79 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 79 A C 0.478 178.042 177.584 -0.034 0.000 1.153 79 A CA 0.837 52.851 52.037 -0.039 0.000 0.692 79 A CB -0.272 18.704 19.000 -0.040 0.000 0.799 79 A HN 0.289 nan 8.150 nan 0.000 0.458 80 N N 0.000 118.675 118.700 -0.042 0.000 1.763 80 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 80 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 80 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667