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 2aw2_1_Y DATA FIRST_RESID 2 DATA SEQUENCE PScKEDEYPV GSEccPKcSP GYRVKEAcGE LTGTVcEPcP PGTYIAHLNG DATA SEQUENCE LSKcLQcQMc DPAMGLRASR NcSRTENAVc GcSPGHFcIV QXXDHcAAcR DATA SEQUENCE AY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 S N -0.884 114.815 115.700 -0.002 0.000 3.797 3 S HA -0.100 4.370 4.470 0.000 0.000 0.374 3 S C 0.434 175.030 174.600 -0.005 0.000 0.970 3 S CA 0.616 58.814 58.200 -0.003 0.000 1.177 3 S CB -2.001 61.196 63.200 -0.005 0.000 0.891 3 S HN 0.738 nan 8.310 nan 0.000 0.491 4 c N 1.635 120.234 118.600 -0.001 0.000 2.364 4 c HA 0.513 5.083 4.570 0.000 0.000 0.356 4 c C 1.222 175.317 174.090 0.008 0.000 1.201 4 c CA -0.961 55.367 56.329 -0.002 0.000 2.227 4 c CB 0.843 43.355 42.510 0.003 0.000 2.387 4 c HN 0.623 nan 8.230 nan 0.000 0.546 5 K N 1.336 121.740 120.400 0.007 0.000 2.230 5 K HA 0.063 4.383 4.320 0.000 0.000 0.253 5 K C 1.330 177.943 176.600 0.021 0.000 1.008 5 K CA -0.118 56.176 56.287 0.011 0.000 0.910 5 K CB 0.420 32.924 32.500 0.008 0.000 0.994 5 K HN 0.575 nan 8.250 nan 0.000 0.495 6 E N 1.602 121.812 120.200 0.017 0.000 2.136 6 E HA -0.260 4.090 4.350 0.000 0.000 0.202 6 E C 1.069 177.689 176.600 0.034 0.000 1.019 6 E CA 1.855 58.267 56.400 0.019 0.000 0.819 6 E CB -0.129 29.576 29.700 0.010 0.000 0.739 6 E HN 0.723 nan 8.360 nan 0.000 0.458 7 D N 0.150 120.570 120.400 0.034 0.000 2.349 7 D HA -0.036 4.604 4.640 0.000 0.000 0.224 7 D C 0.259 176.601 176.300 0.069 0.000 1.029 7 D CA 0.285 54.312 54.000 0.045 0.000 0.879 7 D CB 0.131 40.949 40.800 0.031 0.000 0.906 7 D HN 0.186 nan 8.370 nan 0.000 0.528 8 E N -0.611 119.633 120.200 0.073 0.000 2.355 8 E HA 0.501 4.851 4.350 0.000 0.000 0.261 8 E C -1.134 175.563 176.600 0.162 0.000 0.943 8 E CA -1.109 55.344 56.400 0.087 0.000 0.806 8 E CB 1.769 31.474 29.700 0.009 0.000 1.286 8 E HN 0.216 nan 8.360 nan 0.000 0.424 9 Y N -2.237 118.062 120.300 -0.001 0.000 2.571 9 Y HA 0.594 5.144 4.550 -0.000 0.000 0.341 9 Y C -3.111 172.788 175.900 -0.001 0.000 1.076 9 Y CA -3.292 54.808 58.100 -0.001 0.000 1.029 9 Y CB 0.953 39.414 38.460 0.001 0.000 1.308 9 Y HN 0.223 nan 8.280 nan 0.000 0.461 10 P HA 0.313 nan 4.420 nan 0.000 0.281 10 P C -1.222 176.025 177.300 -0.089 0.000 1.252 10 P CA -0.286 62.773 63.100 -0.067 0.000 0.778 10 P CB 1.736 33.449 31.700 0.022 0.000 0.895 11 V N 3.610 123.421 119.914 -0.173 0.000 2.532 11 V HA 0.667 4.787 4.120 0.000 0.000 0.294 11 V C 0.443 176.497 176.094 -0.065 0.000 1.036 11 V CA 0.738 62.980 62.300 -0.097 0.000 0.876 11 V CB 0.669 32.395 31.823 -0.162 0.000 1.012 11 V HN 0.908 nan 8.190 nan 0.000 0.432 12 G N 6.156 114.942 108.800 -0.024 0.000 2.561 12 G HA2 -0.295 3.665 3.960 0.000 0.000 0.289 12 G HA3 -0.295 3.665 3.960 0.000 0.000 0.289 12 G C 0.848 175.733 174.900 -0.025 0.000 1.169 12 G CA 0.589 45.677 45.100 -0.020 0.000 0.980 12 G HN 1.571 nan 8.290 nan 0.000 0.550 13 S N 1.235 116.918 115.700 -0.029 0.000 2.540 13 S HA 0.464 4.934 4.470 0.000 0.000 0.218 13 S C 0.562 175.140 174.600 -0.037 0.000 0.977 13 S CA 1.173 59.357 58.200 -0.026 0.000 0.918 13 S CB 0.646 63.834 63.200 -0.020 0.000 0.806 13 S HN 0.582 nan 8.310 nan 0.000 0.496 14 E N -0.611 119.556 120.200 -0.055 0.000 2.431 14 E HA 0.559 4.909 4.350 0.000 0.000 0.268 14 E C -1.083 175.453 176.600 -0.107 0.000 0.953 14 E CA -0.668 55.691 56.400 -0.068 0.000 0.810 14 E CB 1.464 31.125 29.700 -0.065 0.000 1.369 14 E HN 0.109 nan 8.360 nan 0.000 0.440 15 c N 0.174 118.706 118.600 -0.113 0.000 2.358 15 c HA 0.778 5.348 4.570 0.000 0.000 0.354 15 c C -0.424 173.541 174.090 -0.208 0.000 1.183 15 c CA -0.474 55.761 56.329 -0.156 0.000 2.150 15 c CB 0.425 42.881 42.510 -0.091 0.000 2.361 15 c HN 0.619 nan 8.230 nan 0.000 0.535 16 c N 1.723 120.133 118.600 -0.316 0.000 3.082 16 c HA 0.505 5.075 4.570 0.000 0.000 0.324 16 c C -2.816 171.182 174.090 -0.154 0.000 1.210 16 c CA -0.714 55.435 56.329 -0.299 0.000 1.366 16 c CB 2.062 44.295 42.510 -0.462 0.000 1.756 16 c HN 0.653 nan 8.230 nan 0.000 0.485 17 P HA 0.135 nan 4.420 nan 0.000 0.267 17 P C -0.610 176.825 177.300 0.226 0.000 1.209 17 P CA 0.336 63.482 63.100 0.077 0.000 0.763 17 P CB 0.247 31.971 31.700 0.039 0.000 0.816 18 K N 2.097 122.641 120.400 0.239 0.000 2.319 18 K HA 0.156 4.476 4.320 0.000 0.000 0.265 18 K C 0.103 176.753 176.600 0.084 0.000 1.000 18 K CA -0.225 56.178 56.287 0.192 0.000 0.943 18 K CB 0.257 32.825 32.500 0.113 0.000 0.950 18 K HN 0.477 nan 8.250 nan 0.000 0.485 19 c N 1.683 120.301 118.600 0.029 0.000 2.595 19 c HA 0.142 4.712 4.570 0.000 0.000 0.384 19 c C 0.805 174.902 174.090 0.012 0.000 1.289 19 c CA -0.596 55.739 56.329 0.011 0.000 2.372 19 c CB 0.659 43.188 42.510 0.031 0.000 2.593 19 c HN 0.758 nan 8.230 nan 0.000 0.639 20 S N 2.840 118.525 115.700 -0.025 0.000 2.596 20 S HA 0.187 4.657 4.470 0.000 0.000 0.260 20 S C -2.411 172.263 174.600 0.124 0.000 1.336 20 S CA -0.386 57.822 58.200 0.014 0.000 0.993 20 S CB -0.215 62.934 63.200 -0.085 0.000 0.923 20 S HN 0.594 nan 8.310 nan 0.000 0.567 21 P HA 0.205 nan 4.420 nan 0.000 0.266 21 P C 0.848 178.268 177.300 0.200 0.000 1.195 21 P CA 0.874 64.038 63.100 0.107 0.000 0.768 21 P CB 0.109 31.847 31.700 0.064 0.000 0.838 22 G N 0.196 109.053 108.800 0.096 0.000 2.179 22 G HA2 -0.237 3.724 3.960 0.000 0.000 0.260 22 G HA3 -0.237 3.724 3.960 0.000 0.000 0.260 22 G C -0.450 174.331 174.900 -0.198 0.000 0.977 22 G CA -0.150 44.936 45.100 -0.023 0.000 0.641 22 G HN 0.453 nan 8.290 nan 0.000 0.533 23 Y N -0.139 120.145 120.300 -0.028 0.000 2.576 23 Y HA 0.770 5.320 4.550 0.001 0.000 0.346 23 Y C 0.539 176.410 175.900 -0.047 0.000 1.018 23 Y CA -0.877 57.207 58.100 -0.027 0.000 1.050 23 Y CB 1.470 39.921 38.460 -0.015 0.000 1.280 23 Y HN 0.435 nan 8.280 nan 0.000 0.474 24 R N -0.264 120.298 120.500 0.103 0.000 2.888 24 R HA 0.856 5.196 4.340 0.000 0.000 0.266 24 R C -1.928 174.395 176.300 0.037 0.000 1.020 24 R CA -0.991 55.123 56.100 0.023 0.000 0.963 24 R CB 1.255 31.542 30.300 -0.022 0.000 1.197 24 R HN 0.402 nan 8.270 nan 0.000 0.481 25 V N 2.706 122.617 119.914 -0.005 0.000 2.439 25 V HA 0.066 4.186 4.120 0.000 0.000 0.271 25 V C 1.199 177.312 176.094 0.031 0.000 1.040 25 V CA 0.036 62.349 62.300 0.020 0.000 1.002 25 V CB 0.924 32.750 31.823 0.005 0.000 1.000 25 V HN 0.879 nan 8.190 nan 0.000 0.477 26 K N 3.814 124.241 120.400 0.045 0.000 2.121 26 K HA 0.172 4.492 4.320 0.000 0.000 0.203 26 K C 0.720 177.344 176.600 0.039 0.000 1.041 26 K CA 0.468 56.778 56.287 0.037 0.000 0.969 26 K CB 0.456 32.981 32.500 0.041 0.000 0.799 26 K HN 0.763 nan 8.250 nan 0.000 0.456 27 E N -0.357 119.871 120.200 0.046 0.000 2.317 27 E HA 0.452 4.802 4.350 0.000 0.000 0.270 27 E C -1.883 174.754 176.600 0.061 0.000 0.885 27 E CA -0.864 55.563 56.400 0.045 0.000 0.760 27 E CB 2.042 31.761 29.700 0.032 0.000 1.227 27 E HN 0.292 nan 8.360 nan 0.000 0.434 28 A N 2.208 125.064 122.820 0.059 0.000 2.310 28 A HA 0.423 4.743 4.320 0.000 0.000 0.299 28 A C 0.432 178.031 177.584 0.025 0.000 1.147 28 A CA -0.618 51.457 52.037 0.064 0.000 0.818 28 A CB -0.136 18.902 19.000 0.063 0.000 1.096 28 A HN 0.894 nan 8.150 nan 0.000 0.495 29 c N 0.969 119.575 118.600 0.010 0.000 2.916 29 c HA 0.468 5.038 4.570 0.000 0.000 0.389 29 c C 1.078 175.154 174.090 -0.023 0.000 1.221 29 c CA -0.154 56.166 56.329 -0.015 0.000 1.851 29 c CB -1.336 41.147 42.510 -0.046 0.000 2.635 29 c HN 1.262 nan 8.230 nan 0.000 0.699 30 G N -0.451 108.336 108.800 -0.022 0.000 3.222 30 G HA2 0.517 4.477 3.960 0.000 0.000 0.263 30 G HA3 0.517 4.477 3.960 0.000 0.000 0.263 30 G C 0.134 175.017 174.900 -0.028 0.000 1.312 30 G CA 0.273 45.358 45.100 -0.024 0.000 0.934 30 G HN 0.783 nan 8.290 nan 0.000 0.577 31 E N -0.994 119.192 120.200 -0.023 0.000 2.110 31 E HA 0.028 4.378 4.350 0.000 0.000 0.193 31 E C 2.120 178.708 176.600 -0.019 0.000 0.988 31 E CA 1.251 57.637 56.400 -0.023 0.000 0.804 31 E CB -0.114 29.575 29.700 -0.018 0.000 0.745 31 E HN 0.335 nan 8.360 nan 0.000 0.458 32 L N -0.567 120.646 121.223 -0.015 0.000 2.500 32 L HA 0.169 4.509 4.340 0.000 0.000 0.219 32 L C 0.889 177.753 176.870 -0.011 0.000 1.057 32 L CA 0.585 55.417 54.840 -0.012 0.000 0.854 32 L CB 0.301 42.354 42.059 -0.009 0.000 1.078 32 L HN 0.110 nan 8.230 nan 0.000 0.480 33 T N -1.297 113.251 114.554 -0.011 0.000 2.909 33 T HA 0.495 4.845 4.350 0.000 0.000 0.289 33 T C 0.388 175.082 174.700 -0.009 0.000 1.005 33 T CA -0.283 61.812 62.100 -0.008 0.000 1.084 33 T CB 1.680 70.546 68.868 -0.004 0.000 0.975 33 T HN 0.146 nan 8.240 nan 0.000 0.509 34 G N 1.533 110.330 108.800 -0.005 0.000 2.522 34 G HA2 0.508 4.468 3.960 0.000 0.000 0.304 34 G HA3 0.508 4.468 3.960 0.000 0.000 0.304 34 G C -0.242 174.663 174.900 0.008 0.000 1.210 34 G CA -0.789 44.309 45.100 -0.003 0.000 0.960 34 G HN 0.873 nan 8.290 nan 0.000 0.497 35 T N 0.304 114.871 114.554 0.021 0.000 2.870 35 T HA 0.298 4.648 4.350 0.000 0.000 0.300 35 T C 0.356 175.078 174.700 0.036 0.000 0.989 35 T CA -0.099 62.031 62.100 0.050 0.000 1.139 35 T CB 1.159 70.090 68.868 0.105 0.000 0.920 35 T HN 0.258 nan 8.240 nan 0.000 0.537 36 V N 3.927 123.866 119.914 0.041 0.000 2.406 36 V HA 0.278 4.398 4.120 0.000 0.000 0.272 36 V C 0.466 176.589 176.094 0.049 0.000 1.043 36 V CA -0.742 61.579 62.300 0.034 0.000 0.915 36 V CB 0.445 32.288 31.823 0.033 0.000 0.988 36 V HN 1.045 nan 8.190 nan 0.000 0.466 37 c N 3.715 122.343 118.600 0.045 0.000 2.531 37 c HA 0.822 5.392 4.570 0.000 0.000 0.369 37 c C 0.080 174.271 174.090 0.168 0.000 1.258 37 c CA -0.616 55.767 56.329 0.090 0.000 1.876 37 c CB 1.487 44.021 42.510 0.040 0.000 2.256 37 c HN 0.985 nan 8.230 nan 0.000 0.510 38 E N 0.962 121.317 120.200 0.259 0.000 2.343 38 E HA 0.310 4.660 4.350 0.000 0.000 0.288 38 E C -2.906 173.745 176.600 0.084 0.000 0.907 38 E CA -1.195 55.315 56.400 0.183 0.000 0.792 38 E CB 1.828 31.576 29.700 0.080 0.000 1.275 38 E HN 0.328 nan 8.360 nan 0.000 0.402 39 P HA -0.063 nan 4.420 nan 0.000 0.264 39 P C -0.314 176.846 177.300 -0.234 0.000 1.179 39 P CA -0.121 62.711 63.100 -0.448 0.000 0.763 39 P CB 0.381 31.876 31.700 -0.341 0.000 0.806 40 c N 5.608 124.058 118.600 -0.249 0.000 2.653 40 c HA 0.158 4.728 4.570 0.000 0.000 0.421 40 c C -1.588 172.443 174.090 -0.097 0.000 1.334 40 c CA -0.609 55.642 56.329 -0.130 0.000 1.885 40 c CB -0.872 41.577 42.510 -0.102 0.000 2.645 40 c HN 0.539 nan 8.230 nan 0.000 0.601 41 P HA 0.186 nan 4.420 nan 0.000 0.270 41 P C -2.512 174.768 177.300 -0.033 0.000 1.223 41 P CA -0.904 62.169 63.100 -0.044 0.000 0.785 41 P CB -0.318 31.363 31.700 -0.031 0.000 0.923 42 P HA 0.033 nan 4.420 nan 0.000 0.264 42 P C 0.967 178.260 177.300 -0.012 0.000 1.183 42 P CA 1.425 64.512 63.100 -0.022 0.000 0.763 42 P CB -0.092 31.594 31.700 -0.022 0.000 0.807 43 G N 1.398 110.194 108.800 -0.006 0.000 2.179 43 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 43 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 43 G C 0.235 175.156 174.900 0.035 0.000 0.977 43 G CA 0.406 45.508 45.100 0.003 0.000 0.641 43 G HN 0.880 nan 8.290 nan 0.000 0.533 44 T N -2.131 112.454 114.554 0.051 0.000 2.887 44 T HA 0.824 5.174 4.350 0.000 0.000 0.292 44 T C -0.692 174.107 174.700 0.165 0.000 1.087 44 T CA -0.176 61.986 62.100 0.103 0.000 1.009 44 T CB 2.927 71.810 68.868 0.024 0.000 1.203 44 T HN 1.771 nan 8.240 nan 0.000 0.518 45 Y N -0.869 119.398 120.300 -0.056 0.000 2.656 45 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 45 Y C -2.374 173.491 175.900 -0.058 0.000 1.179 45 Y CA -2.075 55.987 58.100 -0.064 0.000 1.050 45 Y CB 1.046 39.467 38.460 -0.065 0.000 1.308 45 Y HN 0.831 nan 8.280 nan 0.000 0.456 46 I N 2.173 122.598 120.570 -0.241 0.000 2.571 46 I HA 0.586 4.756 4.170 0.000 0.000 0.289 46 I C 0.122 176.174 176.117 -0.109 0.000 1.115 46 I CA -0.894 60.211 61.300 -0.325 0.000 1.045 46 I CB 2.365 40.249 38.000 -0.193 0.000 1.238 46 I HN 0.966 nan 8.210 nan 0.000 0.424 47 A N 4.373 127.094 122.820 -0.165 0.000 2.030 47 A HA 0.202 4.522 4.320 0.000 0.000 0.215 47 A C 0.484 177.795 177.584 -0.454 0.000 1.164 47 A CA 1.070 52.943 52.037 -0.273 0.000 0.697 47 A CB -0.167 18.593 19.000 -0.401 0.000 0.827 47 A HN 0.800 nan 8.150 nan 0.000 0.457 48 H N -2.795 116.292 119.070 0.028 0.000 2.855 48 H HA 0.564 5.120 4.556 -0.000 0.000 0.363 48 H C -1.010 174.322 175.328 0.007 0.000 1.185 48 H CA -1.285 54.776 56.048 0.021 0.000 1.174 48 H CB 0.735 30.506 29.762 0.015 0.000 1.857 48 H HN 0.095 nan 8.280 nan 0.000 0.565 49 L N 2.456 123.769 121.223 0.150 0.000 2.615 49 L HA -0.013 4.327 4.340 0.000 0.000 0.284 49 L C 0.089 176.985 176.870 0.044 0.000 1.237 49 L CA 0.920 55.806 54.840 0.076 0.000 0.905 49 L CB -0.649 41.450 42.059 0.065 0.000 1.149 49 L HN 0.866 nan 8.230 nan 0.000 0.499 50 N N 0.394 119.086 118.700 -0.013 0.000 2.591 50 N HA 0.650 5.390 4.740 0.000 0.000 0.263 50 N C -0.276 175.080 175.510 -0.258 0.000 1.308 50 N CA -0.528 52.464 53.050 -0.096 0.000 0.837 50 N CB 1.605 40.041 38.487 -0.086 0.000 1.548 50 N HN 0.377 nan 8.380 nan 0.000 0.493 51 G N 0.357 108.873 108.800 -0.474 0.000 4.044 51 G HA2 0.317 4.277 3.960 0.000 0.000 0.297 51 G HA3 0.317 4.277 3.960 0.000 0.000 0.297 51 G C -0.580 173.958 174.900 -0.603 0.000 1.101 51 G CA -0.338 44.102 45.100 -1.100 0.000 0.884 51 G HN 0.401 nan 8.290 nan 0.000 0.538 52 L N 1.462 122.498 121.223 -0.313 0.000 2.292 52 L HA 0.259 4.599 4.340 0.000 0.000 0.284 52 L C 1.502 178.294 176.870 -0.130 0.000 1.065 52 L CA -0.560 54.170 54.840 -0.183 0.000 0.806 52 L CB 1.871 43.845 42.059 -0.142 0.000 1.175 52 L HN 0.230 nan 8.230 nan 0.000 0.431 53 S N 0.738 116.385 115.700 -0.088 0.000 2.631 53 S HA 0.107 4.577 4.470 0.000 0.000 0.217 53 S C 0.228 174.802 174.600 -0.043 0.000 0.958 53 S CA -0.175 57.996 58.200 -0.048 0.000 0.920 53 S CB -0.087 63.099 63.200 -0.023 0.000 0.776 53 S HN 0.565 nan 8.310 nan 0.000 0.517 54 K N 0.485 120.850 120.400 -0.060 0.000 2.550 54 K HA 0.509 4.829 4.320 0.000 0.000 0.252 54 K C -1.345 175.204 176.600 -0.085 0.000 0.943 54 K CA -0.454 55.798 56.287 -0.057 0.000 0.806 54 K CB 1.223 33.696 32.500 -0.045 0.000 1.289 54 K HN 0.200 nan 8.250 nan 0.000 0.435 55 c N 3.808 122.354 118.600 -0.089 0.000 2.604 55 c HA 0.461 5.031 4.570 0.000 0.000 0.396 55 c C 0.190 174.193 174.090 -0.146 0.000 1.282 55 c CA -0.919 55.327 56.329 -0.139 0.000 2.292 55 c CB -0.590 41.850 42.510 -0.117 0.000 2.633 55 c HN 0.712 nan 8.230 nan 0.000 0.620 56 L N 2.272 123.336 121.223 -0.265 0.000 2.453 56 L HA 0.232 4.572 4.340 0.000 0.000 0.261 56 L C 0.617 177.483 176.870 -0.007 0.000 1.179 56 L CA 0.205 54.931 54.840 -0.190 0.000 0.813 56 L CB 0.169 42.038 42.059 -0.316 0.000 1.110 56 L HN 0.558 nan 8.230 nan 0.000 0.466 57 Q N 0.489 120.340 119.800 0.085 0.000 2.314 57 Q HA 0.169 4.509 4.340 0.000 0.000 0.258 57 Q C -0.618 175.517 176.000 0.225 0.000 0.954 57 Q CA -0.273 55.607 55.803 0.129 0.000 0.890 57 Q CB 1.304 30.080 28.738 0.063 0.000 1.210 57 Q HN 0.655 nan 8.270 nan 0.000 0.410 58 c N 2.631 121.322 118.600 0.151 0.000 2.662 58 c HA 0.010 4.580 4.570 0.000 0.000 0.420 58 c C 1.015 175.088 174.090 -0.028 0.000 1.314 58 c CA -0.328 56.000 56.329 -0.002 0.000 1.963 58 c CB -0.200 42.278 42.510 -0.054 0.000 2.686 58 c HN 0.717 nan 8.230 nan 0.000 0.609 59 Q N 1.924 121.671 119.800 -0.089 0.000 2.364 59 Q HA 0.353 4.693 4.340 0.000 0.000 0.267 59 Q C -0.449 175.507 176.000 -0.073 0.000 0.999 59 Q CA 0.638 56.400 55.803 -0.069 0.000 0.886 59 Q CB 0.473 29.154 28.738 -0.096 0.000 1.243 59 Q HN 0.639 nan 8.270 nan 0.000 0.415 60 M N 2.760 122.329 119.600 -0.052 0.000 2.318 60 M HA 0.352 4.832 4.480 0.000 0.000 0.347 60 M C -1.446 174.819 176.300 -0.060 0.000 1.175 60 M CA -0.143 55.126 55.300 -0.053 0.000 1.075 60 M CB 1.243 33.820 32.600 -0.038 0.000 1.614 60 M HN 0.743 nan 8.290 nan 0.000 0.456 61 c N 3.003 121.564 118.600 -0.065 0.000 2.250 61 c HA 0.345 4.915 4.570 0.000 0.000 0.319 61 c C -0.315 173.736 174.090 -0.064 0.000 1.124 61 c CA -1.283 55.005 56.329 -0.069 0.000 1.527 61 c CB -0.576 41.886 42.510 -0.080 0.000 2.001 61 c HN 0.668 nan 8.230 nan 0.000 0.435 62 D N 3.957 124.321 120.400 -0.059 0.000 2.339 62 D HA 0.147 4.787 4.640 0.000 0.000 0.256 62 D C -1.413 174.844 176.300 -0.071 0.000 1.214 62 D CA -1.608 52.358 54.000 -0.057 0.000 0.877 62 D CB 1.495 42.266 40.800 -0.048 0.000 1.111 62 D HN 0.221 nan 8.370 nan 0.000 0.478 63 P HA -0.072 nan 4.420 nan 0.000 0.218 63 P C 0.899 178.145 177.300 -0.091 0.000 1.149 63 P CA 1.030 64.076 63.100 -0.090 0.000 0.817 63 P CB 0.169 31.827 31.700 -0.071 0.000 0.785 64 A N -0.811 121.971 122.820 -0.064 0.000 2.125 64 A HA -0.092 4.228 4.320 0.000 0.000 0.219 64 A C 1.821 179.371 177.584 -0.057 0.000 1.156 64 A CA 1.214 53.221 52.037 -0.051 0.000 0.671 64 A CB -1.123 17.856 19.000 -0.036 0.000 0.794 64 A HN 0.132 nan 8.150 nan 0.000 0.459 65 M N -1.072 118.486 119.600 -0.070 0.000 2.453 65 M HA 0.198 4.678 4.480 0.000 0.000 0.239 65 M C 1.144 177.380 176.300 -0.108 0.000 1.151 65 M CA 0.673 55.929 55.300 -0.074 0.000 0.989 65 M CB -0.134 32.429 32.600 -0.062 0.000 1.548 65 M HN 0.598 nan 8.290 nan 0.000 0.479 66 G N 2.195 110.897 108.800 -0.162 0.000 2.198 66 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 66 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 66 G C -0.272 174.464 174.900 -0.273 0.000 1.042 66 G CA -0.064 44.842 45.100 -0.323 0.000 0.791 66 G HN 0.469 nan 8.290 nan 0.000 0.502 67 L N -0.456 120.660 121.223 -0.178 0.000 2.313 67 L HA 0.686 5.026 4.340 0.000 0.000 0.283 67 L C 0.485 177.287 176.870 -0.114 0.000 1.013 67 L CA -1.048 53.717 54.840 -0.126 0.000 0.816 67 L CB 1.917 43.921 42.059 -0.091 0.000 1.236 67 L HN 0.236 nan 8.230 nan 0.000 0.419 68 R N 2.635 123.077 120.500 -0.096 0.000 2.514 68 R HA 0.695 5.035 4.340 0.000 0.000 0.301 68 R C -0.451 175.808 176.300 -0.068 0.000 0.962 68 R CA -0.454 55.601 56.100 -0.075 0.000 0.882 68 R CB 1.746 32.010 30.300 -0.061 0.000 1.143 68 R HN 0.723 nan 8.270 nan 0.000 0.452 69 A N 2.989 125.767 122.820 -0.070 0.000 2.484 69 A HA 0.120 4.440 4.320 0.000 0.000 0.268 69 A C 1.132 178.674 177.584 -0.069 0.000 1.114 69 A CA 0.266 52.255 52.037 -0.080 0.000 0.780 69 A CB 0.177 19.128 19.000 -0.081 0.000 1.061 69 A HN 1.035 nan 8.150 nan 0.000 0.505 70 S N 3.341 118.996 115.700 -0.076 0.000 2.357 70 S HA -0.009 4.461 4.470 0.000 0.000 0.221 70 S C 0.906 175.469 174.600 -0.061 0.000 1.031 70 S CA 0.618 58.784 58.200 -0.056 0.000 0.982 70 S CB -0.018 63.152 63.200 -0.050 0.000 0.853 70 S HN 0.676 nan 8.310 nan 0.000 0.458 71 R N 2.225 122.673 120.500 -0.087 0.000 2.393 71 R HA 0.440 4.780 4.340 0.000 0.000 0.315 71 R C -1.057 175.183 176.300 -0.099 0.000 0.952 71 R CA -0.531 55.517 56.100 -0.087 0.000 0.842 71 R CB 0.907 31.147 30.300 -0.100 0.000 1.163 71 R HN 0.350 nan 8.270 nan 0.000 0.450 72 N N 0.826 119.477 118.700 -0.081 0.000 2.453 72 N HA -0.019 4.721 4.740 0.000 0.000 0.253 72 N C -0.152 175.295 175.510 -0.105 0.000 1.252 72 N CA 0.093 53.093 53.050 -0.083 0.000 0.917 72 N CB 0.971 39.421 38.487 -0.061 0.000 1.117 72 N HN 0.478 nan 8.380 nan 0.000 0.442 73 c N 2.138 120.669 118.600 -0.116 0.000 2.566 73 c HA 0.312 4.882 4.570 0.000 0.000 0.393 73 c C 1.194 175.227 174.090 -0.094 0.000 1.309 73 c CA -0.369 55.873 56.329 -0.145 0.000 1.801 73 c CB -1.661 40.756 42.510 -0.154 0.000 2.493 73 c HN 0.736 nan 8.230 nan 0.000 0.575 74 S N 5.381 121.028 115.700 -0.087 0.000 2.786 74 S HA 0.507 4.977 4.470 0.000 0.000 0.307 74 S C 0.946 175.540 174.600 -0.011 0.000 1.121 74 S CA -0.772 57.401 58.200 -0.045 0.000 0.975 74 S CB 0.793 63.970 63.200 -0.037 0.000 1.220 74 S HN 0.784 nan 8.310 nan 0.000 0.550 75 R N 0.149 120.646 120.500 -0.006 0.000 2.115 75 R HA 0.004 4.344 4.340 0.000 0.000 0.230 75 R C 1.840 178.179 176.300 0.065 0.000 1.111 75 R CA 1.638 57.745 56.100 0.012 0.000 0.976 75 R CB -0.658 29.597 30.300 -0.076 0.000 0.870 75 R HN 0.901 nan 8.270 nan 0.000 0.445 76 T N -2.706 111.876 114.554 0.046 0.000 3.086 76 T HA 0.183 4.533 4.350 0.000 0.000 0.250 76 T C 0.196 174.930 174.700 0.058 0.000 1.074 76 T CA -0.142 61.991 62.100 0.056 0.000 0.988 76 T CB 0.328 69.216 68.868 0.034 0.000 0.988 76 T HN 0.036 nan 8.240 nan 0.000 0.530 77 E N 1.194 121.409 120.200 0.025 0.000 2.290 77 E HA 0.404 4.754 4.350 0.000 0.000 0.274 77 E C -1.276 175.100 176.600 -0.373 0.000 0.889 77 E CA -0.958 55.385 56.400 -0.095 0.000 0.760 77 E CB 1.427 31.073 29.700 -0.091 0.000 1.206 77 E HN 0.024 nan 8.360 nan 0.000 0.419 78 N N 1.111 119.421 118.700 -0.650 0.000 2.482 78 N HA 0.226 4.966 4.740 0.000 0.000 0.260 78 N C -0.969 174.275 175.510 -0.443 0.000 1.236 78 N CA -0.013 52.470 53.050 -0.945 0.000 0.938 78 N CB 0.931 38.946 38.487 -0.788 0.000 1.128 78 N HN 0.570 nan 8.380 nan 0.000 0.448 79 A N 1.655 124.251 122.820 -0.373 0.000 2.440 79 A HA 0.383 4.703 4.320 0.000 0.000 0.251 79 A C -0.408 177.039 177.584 -0.228 0.000 1.089 79 A CA -0.390 51.505 52.037 -0.237 0.000 0.779 79 A CB 0.237 19.127 19.000 -0.185 0.000 1.022 79 A HN 0.413 nan 8.150 nan 0.000 0.492 80 V N 2.719 122.501 119.914 -0.219 0.000 2.357 80 V HA 0.208 4.328 4.120 0.000 0.000 0.284 80 V C -0.070 175.852 176.094 -0.286 0.000 1.018 80 V CA -0.683 61.433 62.300 -0.307 0.000 0.841 80 V CB 0.906 32.534 31.823 -0.324 0.000 0.991 80 V HN 1.001 nan 8.190 nan 0.000 0.437 81 c N 4.458 122.880 118.600 -0.296 0.000 2.452 81 c HA 0.833 5.403 4.570 0.000 0.000 0.379 81 c C 1.094 175.096 174.090 -0.146 0.000 1.275 81 c CA -0.059 56.163 56.329 -0.179 0.000 2.056 81 c CB 0.026 42.467 42.510 -0.115 0.000 2.506 81 c HN 1.091 nan 8.230 nan 0.000 0.560 82 G N 1.128 109.887 108.800 -0.068 0.000 2.949 82 G HA2 0.595 4.555 3.960 0.000 0.000 0.285 82 G HA3 0.595 4.555 3.960 0.000 0.000 0.285 82 G C -1.123 173.772 174.900 -0.008 0.000 1.395 82 G CA -0.346 44.757 45.100 0.005 0.000 0.901 82 G HN 0.795 nan 8.290 nan 0.000 0.519 83 c N 0.449 119.062 118.600 0.021 0.000 2.539 83 c HA 0.592 5.162 4.570 0.000 0.000 0.392 83 c C 1.233 175.320 174.090 -0.005 0.000 1.269 83 c CA -0.433 55.899 56.329 0.005 0.000 2.250 83 c CB 0.366 42.918 42.510 0.069 0.000 2.584 83 c HN 0.698 nan 8.230 nan 0.000 0.589 84 S N 3.090 118.737 115.700 -0.088 0.000 2.608 84 S HA 0.228 4.698 4.470 0.000 0.000 0.261 84 S C -2.499 172.151 174.600 0.084 0.000 1.314 84 S CA -0.556 57.598 58.200 -0.077 0.000 0.992 84 S CB -0.314 62.737 63.200 -0.250 0.000 0.935 84 S HN 0.595 nan 8.310 nan 0.000 0.564 85 P HA 0.144 nan 4.420 nan 0.000 0.260 85 P C 0.675 178.155 177.300 0.300 0.000 1.172 85 P CA 1.271 64.470 63.100 0.165 0.000 0.760 85 P CB -0.244 31.523 31.700 0.110 0.000 0.773 86 G N 1.458 110.433 108.800 0.292 0.000 2.198 86 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 86 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 86 G C -0.300 174.754 174.900 0.256 0.000 1.042 86 G CA -0.166 45.140 45.100 0.343 0.000 0.791 86 G HN 0.683 nan 8.290 nan 0.000 0.502 87 H N -1.228 117.938 119.070 0.160 0.000 2.768 87 H HA 0.681 5.237 4.556 0.000 0.000 0.371 87 H C -0.098 175.219 175.328 -0.019 0.000 1.151 87 H CA -0.639 55.381 56.048 -0.046 0.000 1.165 87 H CB 1.361 31.075 29.762 -0.080 0.000 1.722 87 H HN 0.466 nan 8.280 nan 0.000 0.543 88 F N -0.539 119.284 119.950 -0.213 0.000 2.532 88 F HA 0.515 5.042 4.527 -0.000 0.000 0.321 88 F C -0.176 175.583 175.800 -0.070 0.000 1.089 88 F CA -1.436 56.482 58.000 -0.137 0.000 0.926 88 F CB 0.252 39.107 39.000 -0.241 0.000 1.168 88 F HN 0.582 nan 8.300 nan 0.000 0.459 89 c N 5.136 123.761 118.600 0.042 0.000 2.657 89 c HA 0.434 5.004 4.570 0.000 0.000 0.420 89 c C 1.383 175.443 174.090 -0.051 0.000 1.323 89 c CA -0.098 56.214 56.329 -0.029 0.000 1.894 89 c CB -1.162 41.375 42.510 0.044 0.000 2.681 89 c HN 0.941 nan 8.230 nan 0.000 0.613 90 I N 3.147 123.655 120.570 -0.104 0.000 4.442 90 I HA 0.416 4.586 4.170 0.000 0.000 0.331 90 I C -0.667 175.431 176.117 -0.030 0.000 1.364 90 I CA 0.022 61.281 61.300 -0.069 0.000 1.207 90 I CB 0.011 37.916 38.000 -0.158 0.000 1.298 90 I HN 0.291 nan 8.210 nan 0.000 0.463 91 V N 3.114 123.013 119.914 -0.025 0.000 2.532 91 V HA 0.411 4.531 4.120 0.000 0.000 0.294 91 V C -0.428 175.667 176.094 0.002 0.000 1.036 91 V CA -0.494 61.799 62.300 -0.011 0.000 0.876 91 V CB 1.566 33.377 31.823 -0.020 0.000 1.012 91 V HN 0.179 nan 8.190 nan 0.000 0.432 96 H N -0.662 118.410 119.070 0.004 0.000 2.850 96 H HA 0.622 5.178 4.556 -0.000 0.000 0.297 96 H C -0.624 174.702 175.328 -0.003 0.000 1.508 96 H CA -0.677 55.372 56.048 0.001 0.000 1.513 96 H CB 1.512 31.271 29.762 -0.005 0.000 1.803 96 H HN 0.236 nan 8.280 nan 0.000 0.830 97 c N 0.858 119.599 118.600 0.235 0.000 2.452 97 c HA 0.603 5.173 4.570 0.000 0.000 0.379 97 c C 1.234 175.358 174.090 0.056 0.000 1.275 97 c CA 0.352 56.745 56.329 0.105 0.000 2.056 97 c CB -0.810 41.760 42.510 0.100 0.000 2.506 97 c HN 0.775 nan 8.230 nan 0.000 0.560 98 A N 3.674 126.506 122.820 0.019 0.000 2.324 98 A HA 0.725 5.045 4.320 0.000 0.000 0.220 98 A C 0.551 178.118 177.584 -0.028 0.000 1.209 98 A CA 0.714 52.748 52.037 -0.004 0.000 0.918 98 A CB 0.043 19.042 19.000 -0.001 0.000 0.959 98 A HN 1.665 nan 8.150 nan 0.000 0.507 99 A N -1.246 121.550 122.820 -0.039 0.000 2.577 99 A HA 0.568 4.888 4.320 0.000 0.000 0.297 99 A C -0.903 176.620 177.584 -0.102 0.000 1.060 99 A CA -0.320 51.677 52.037 -0.068 0.000 0.697 99 A CB 0.376 19.337 19.000 -0.066 0.000 1.281 99 A HN 0.477 nan 8.150 nan 0.000 0.402 100 c N 0.571 119.095 118.600 -0.126 0.000 2.848 100 c HA 0.925 5.495 4.570 0.000 0.000 0.317 100 c C 0.178 174.140 174.090 -0.213 0.000 1.260 100 c CA -0.751 55.459 56.329 -0.198 0.000 1.656 100 c CB 1.885 44.334 42.510 -0.102 0.000 2.174 100 c HN 1.020 nan 8.230 nan 0.000 0.479 101 R N 0.591 120.790 120.500 -0.502 0.000 2.740 101 R HA 0.704 5.044 4.340 0.000 0.000 0.282 101 R C -0.395 175.578 176.300 -0.545 0.000 0.969 101 R CA -0.192 55.641 56.100 -0.446 0.000 0.918 101 R CB 1.540 31.479 30.300 -0.601 0.000 1.175 101 R HN 0.976 nan 8.270 nan 0.000 0.464 102 A N 2.602 125.122 122.820 -0.501 0.000 2.386 102 A HA 0.264 4.584 4.320 0.000 0.000 0.248 102 A C -0.777 176.670 177.584 -0.229 0.000 1.082 102 A CA -0.190 51.427 52.037 -0.700 0.000 0.789 102 A CB 0.128 18.823 19.000 -0.508 0.000 1.025 102 A HN 0.659 nan 8.150 nan 0.000 0.490 103 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 103 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 103 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 103 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 103 Y HN 0.000 nan 8.280 nan 0.000 0.758