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 1h4i_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGTKcKAAG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ ADSIKQMEER DATA SEQUENCE NKKRVENFKK TGKFEYDVAK ISA 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.848 175.900 -0.087 0.000 0.000 1 Y CA 0.000 58.017 58.100 -0.138 0.000 0.000 1 Y CB 0.000 38.337 38.460 -0.204 0.000 0.000 2 D N 2.851 123.174 120.400 -0.128 0.000 2.527 2 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 2 D C 1.352 177.507 176.300 -0.243 0.000 1.217 2 D CA 0.352 54.209 54.000 -0.240 0.000 0.819 2 D CB 0.883 41.620 40.800 -0.104 0.000 1.061 2 D HN 1.038 nan 8.370 nan 0.000 0.515 3 G N -0.068 108.627 108.800 -0.176 0.000 2.155 3 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 3 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 3 G C 0.982 175.909 174.900 0.045 0.000 0.983 3 G CA 0.826 45.931 45.100 0.008 0.000 0.676 3 G HN 0.416 nan 8.290 nan 0.000 0.528 4 T N -0.198 114.374 114.554 0.031 0.000 3.014 4 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 4 T C 0.840 175.561 174.700 0.034 0.000 1.060 4 T CA 0.753 62.867 62.100 0.023 0.000 1.040 4 T CB -0.018 68.851 68.868 0.001 0.000 0.971 4 T HN 0.234 nan 8.240 nan 0.000 0.497 5 K N 2.180 122.609 120.400 0.048 0.000 2.266 5 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 5 K C -0.832 175.793 176.600 0.042 0.000 1.090 5 K CA -0.319 55.988 56.287 0.033 0.000 0.925 5 K CB 0.070 32.579 32.500 0.015 0.000 1.225 5 K HN 0.156 nan 8.250 nan 0.000 0.458 6 c N 2.939 121.563 118.600 0.041 0.000 2.307 6 c HA 0.283 4.853 4.570 -0.000 0.000 0.340 6 c C 1.782 175.895 174.090 0.038 0.000 1.275 6 c CA -0.830 55.529 56.329 0.049 0.000 1.811 6 c CB 0.335 42.874 42.510 0.048 0.000 2.372 6 c HN 0.716 nan 8.230 nan 0.000 0.531 7 K N 1.720 122.147 120.400 0.045 0.000 2.097 7 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 7 K C 0.851 177.472 176.600 0.035 0.000 1.050 7 K CA 1.325 57.635 56.287 0.038 0.000 0.938 7 K CB 0.065 32.595 32.500 0.049 0.000 0.718 7 K HN 0.823 nan 8.250 nan 0.000 0.442 8 A N 0.115 122.959 122.820 0.040 0.000 2.568 8 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 8 A C -1.533 176.072 177.584 0.035 0.000 1.159 8 A CA -0.657 51.400 52.037 0.033 0.000 0.679 8 A CB 0.797 19.816 19.000 0.031 0.000 1.285 8 A HN 0.096 nan 8.150 nan 0.000 0.428 9 A N -0.455 122.383 122.820 0.029 0.000 2.524 9 A HA 0.489 4.809 4.320 -0.000 0.000 0.250 9 A C 1.493 179.097 177.584 0.033 0.000 1.078 9 A CA 1.030 53.084 52.037 0.029 0.000 0.761 9 A CB -1.091 17.922 19.000 0.022 0.000 1.012 9 A HN 2.801 nan 8.150 nan 0.000 0.500 10 G N 1.569 110.393 108.800 0.039 0.000 2.179 10 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 10 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 10 G C 0.045 174.978 174.900 0.057 0.000 1.010 10 G CA 0.554 45.680 45.100 0.044 0.000 0.736 10 G HN 1.302 nan 8.290 nan 0.000 0.513 11 N N -0.575 118.166 118.700 0.068 0.000 2.675 11 N HA 0.407 5.147 4.740 -0.000 0.000 0.254 11 N C 0.461 176.037 175.510 0.109 0.000 1.224 11 N CA -0.047 53.056 53.050 0.088 0.000 0.777 11 N CB 0.169 38.698 38.487 0.069 0.000 1.256 11 N HN 0.128 nan 8.380 nan 0.000 0.531 12 c N 1.360 120.050 118.600 0.149 0.000 3.243 12 c HA 0.314 4.884 4.570 -0.000 0.000 0.286 12 c C 0.681 174.895 174.090 0.207 0.000 1.373 12 c CA -0.976 55.447 56.329 0.157 0.000 1.749 12 c CB -1.921 40.676 42.510 0.144 0.000 2.313 12 c HN 0.751 nan 8.230 nan 0.000 0.644 13 W N 3.515 124.822 121.300 0.011 0.000 2.210 13 W HA 0.387 5.047 4.660 -0.000 0.000 0.330 13 W C -0.184 176.152 176.519 -0.304 0.000 1.334 13 W CA 0.961 58.201 57.345 -0.176 0.000 1.227 13 W CB 0.431 29.790 29.460 -0.168 0.000 1.178 13 W HN 0.315 nan 8.180 nan 0.000 0.560 14 E N 7.196 126.349 120.200 -1.744 0.000 2.293 14 E HA 0.339 4.689 4.350 -0.000 0.000 0.270 14 E C -2.341 172.982 176.600 -2.127 0.000 0.879 14 E CA -2.228 53.297 56.400 -1.458 0.000 0.756 14 E CB 1.968 31.270 29.700 -0.663 0.000 1.208 14 E HN 0.183 nan 8.360 nan 0.000 0.428 15 P HA 0.059 nan 4.420 nan 0.000 0.274 15 P C -0.825 176.231 177.300 -0.407 0.000 1.231 15 P CA -0.284 62.301 63.100 -0.858 0.000 0.790 15 P CB 0.928 32.448 31.700 -0.301 0.000 0.951 16 K N 2.294 122.597 120.400 -0.162 0.000 2.168 16 K HA 0.277 4.597 4.320 -0.000 0.000 0.258 16 K C -2.150 174.582 176.600 0.220 0.000 1.010 16 K CA -1.677 54.633 56.287 0.039 0.000 0.929 16 K CB -0.657 31.848 32.500 0.009 0.000 0.998 16 K HN 0.333 nan 8.250 nan 0.000 0.479 17 P HA -0.099 nan 4.420 nan 0.000 0.260 17 P C 0.420 177.813 177.300 0.155 0.000 1.185 17 P CA 1.156 64.334 63.100 0.130 0.000 0.763 17 P CB 0.274 32.027 31.700 0.089 0.000 0.776 18 G N 1.770 110.603 108.800 0.055 0.000 2.175 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 18 G C -0.100 174.683 174.900 -0.194 0.000 0.982 18 G CA -0.587 44.460 45.100 -0.089 0.000 0.641 18 G HN 0.406 nan 8.290 nan 0.000 0.527 19 F N 2.664 122.641 119.950 0.045 0.000 2.450 19 F HA 0.602 5.129 4.527 -0.000 0.000 0.332 19 F C -1.164 174.680 175.800 0.073 0.000 1.093 19 F CA -2.060 55.987 58.000 0.080 0.000 1.003 19 F CB 1.677 40.699 39.000 0.037 0.000 1.151 19 F HN -0.109 nan 8.300 nan 0.000 0.474 20 P HA 0.061 nan 4.420 nan 0.000 0.274 20 P C -0.018 177.433 177.300 0.251 0.000 1.237 20 P CA -0.186 63.043 63.100 0.215 0.000 0.793 20 P CB 1.205 33.028 31.700 0.205 0.000 0.977 21 E N 0.294 120.610 120.200 0.194 0.000 2.285 21 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 21 E C -0.255 176.509 176.600 0.273 0.000 0.997 21 E CA 0.803 57.360 56.400 0.262 0.000 0.845 21 E CB 0.233 30.026 29.700 0.155 0.000 0.782 21 E HN 0.282 nan 8.360 nan 0.000 0.491 22 K N 0.037 120.542 120.400 0.174 0.000 2.397 22 K HA 0.255 4.575 4.320 -0.000 0.000 0.253 22 K C 0.453 177.124 176.600 0.118 0.000 0.932 22 K CA -0.219 56.133 56.287 0.109 0.000 0.795 22 K CB 1.672 34.214 32.500 0.071 0.000 1.159 22 K HN 0.040 nan 8.250 nan 0.000 0.424 23 I N -0.678 119.948 120.570 0.093 0.000 3.427 23 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 23 I C 0.630 176.787 176.117 0.067 0.000 1.249 23 I CA -0.292 61.082 61.300 0.122 0.000 1.421 23 I CB 0.375 38.453 38.000 0.131 0.000 1.086 23 I HN 0.362 nan 8.210 nan 0.000 0.448 24 A N 1.963 124.801 122.820 0.031 0.000 2.546 24 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 24 A C 1.566 179.158 177.584 0.014 0.000 1.063 24 A CA 0.730 52.773 52.037 0.009 0.000 0.757 24 A CB -0.615 18.387 19.000 0.003 0.000 0.991 24 A HN 1.015 nan 8.150 nan 0.000 0.503 25 G N 1.363 110.164 108.800 0.001 0.000 2.245 25 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 25 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 25 G C 0.815 175.710 174.900 -0.009 0.000 0.985 25 G CA 1.308 46.406 45.100 -0.004 0.000 0.625 25 G HN 2.192 nan 8.290 nan 0.000 0.536 26 S N -0.402 115.299 115.700 0.003 0.000 2.671 26 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 26 S C 1.459 176.011 174.600 -0.081 0.000 1.174 26 S CA 0.556 58.745 58.200 -0.019 0.000 1.004 26 S CB 1.557 64.788 63.200 0.052 0.000 1.077 26 S HN 0.537 nan 8.310 nan 0.000 0.553 27 K N -0.544 119.729 120.400 -0.211 0.000 2.211 27 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 27 K C 0.472 176.878 176.600 -0.324 0.000 1.050 27 K CA 1.167 57.252 56.287 -0.338 0.000 0.945 27 K CB -0.346 31.820 32.500 -0.556 0.000 0.732 27 K HN 0.771 nan 8.250 nan 0.000 0.451 28 Y N 1.325 121.648 120.300 0.037 0.000 2.493 28 Y HA 0.155 4.705 4.550 -0.000 0.000 0.275 28 Y C -0.020 175.878 175.900 -0.002 0.000 1.183 28 Y CA -1.003 57.123 58.100 0.043 0.000 1.258 28 Y CB -0.206 38.317 38.460 0.105 0.000 1.108 28 Y HN 0.028 nan 8.280 nan 0.000 0.521 29 D N 1.795 122.236 120.400 0.068 0.000 2.434 29 D HA -0.006 4.634 4.640 -0.000 0.000 0.252 29 D C -1.674 174.592 176.300 -0.056 0.000 1.185 29 D CA -1.392 52.608 54.000 -0.001 0.000 0.886 29 D CB 1.422 42.210 40.800 -0.019 0.000 1.148 29 D HN 0.113 nan 8.370 nan 0.000 0.483 30 P HA -0.079 nan 4.420 nan 0.000 0.220 30 P C -0.115 177.025 177.300 -0.267 0.000 1.148 30 P CA 0.535 63.443 63.100 -0.319 0.000 0.803 30 P CB 0.203 31.405 31.700 -0.830 0.000 0.782 31 K N -0.818 119.465 120.400 -0.196 0.000 3.150 31 K HA -0.202 4.118 4.320 -0.000 0.000 0.267 31 K C -0.633 175.965 176.600 -0.002 0.000 1.028 31 K CA 0.659 56.901 56.287 -0.074 0.000 0.753 31 K CB -2.932 29.550 32.500 -0.029 0.000 1.288 31 K HN 0.575 nan 8.250 nan 0.000 0.473 32 H N 0.516 119.590 119.070 0.007 0.000 2.848 32 H HA 0.061 4.617 4.556 -0.000 0.000 0.341 32 H C 0.555 175.884 175.328 0.002 0.000 1.060 32 H CA -0.513 55.537 56.048 0.003 0.000 1.444 32 H CB 0.656 30.417 29.762 -0.001 0.000 1.446 32 H HN 0.101 nan 8.280 nan 0.000 0.583 33 D N 5.092 125.573 120.400 0.135 0.000 2.325 33 D HA 0.024 4.664 4.640 -0.000 0.000 0.251 33 D C -1.453 174.871 176.300 0.041 0.000 1.196 33 D CA -2.405 51.634 54.000 0.064 0.000 0.866 33 D CB 1.177 42.002 40.800 0.042 0.000 1.101 33 D HN 0.309 nan 8.370 nan 0.000 0.476 34 P HA -0.184 nan 4.420 nan 0.000 0.219 34 P C 0.692 177.995 177.300 0.005 0.000 1.146 34 P CA 1.120 64.231 63.100 0.019 0.000 0.808 34 P CB 0.358 32.070 31.700 0.019 0.000 0.779 35 K N -0.358 120.045 120.400 0.006 0.000 2.155 35 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 35 K C 2.126 178.722 176.600 -0.007 0.000 1.052 35 K CA 0.850 57.137 56.287 0.000 0.000 0.948 35 K CB -0.132 32.369 32.500 0.003 0.000 0.728 35 K HN 0.088 nan 8.250 nan 0.000 0.448 36 E N 1.260 121.454 120.200 -0.010 0.000 2.046 36 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 36 E C 2.135 178.710 176.600 -0.041 0.000 0.982 36 E CA 0.827 57.212 56.400 -0.025 0.000 0.800 36 E CB -0.224 29.458 29.700 -0.030 0.000 0.756 36 E HN 0.249 nan 8.360 nan 0.000 0.449 37 L N 1.395 122.590 121.223 -0.048 0.000 2.081 37 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 37 L C 1.729 178.577 176.870 -0.038 0.000 1.080 37 L CA 1.005 55.810 54.840 -0.059 0.000 0.754 37 L CB -0.439 41.592 42.059 -0.047 0.000 0.893 37 L HN 0.061 nan 8.230 nan 0.000 0.433 38 N N -0.195 118.491 118.700 -0.024 0.000 2.467 38 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 38 N C 1.521 177.021 175.510 -0.016 0.000 1.106 38 N CA 0.488 53.528 53.050 -0.017 0.000 0.892 38 N CB 0.079 38.560 38.487 -0.010 0.000 0.969 38 N HN 0.373 nan 8.380 nan 0.000 0.454 39 K N 0.955 121.343 120.400 -0.019 0.000 2.063 39 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 39 K C 1.815 178.406 176.600 -0.015 0.000 1.048 39 K CA 1.085 57.362 56.287 -0.016 0.000 0.928 39 K CB -0.007 32.482 32.500 -0.017 0.000 0.713 39 K HN 0.297 nan 8.250 nan 0.000 0.442 40 Q N 0.122 119.910 119.800 -0.019 0.000 2.061 40 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 40 Q C 2.238 178.230 176.000 -0.012 0.000 0.984 40 Q CA 1.589 57.382 55.803 -0.016 0.000 0.846 40 Q CB -0.232 28.493 28.738 -0.021 0.000 0.902 40 Q HN 0.358 nan 8.270 nan 0.000 0.421 41 A N 1.433 124.246 122.820 -0.013 0.000 1.908 41 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 41 A C 1.591 179.171 177.584 -0.007 0.000 1.181 41 A CA 1.953 53.984 52.037 -0.009 0.000 0.627 41 A CB -0.537 18.458 19.000 -0.010 0.000 0.818 41 A HN 0.267 nan 8.150 nan 0.000 0.445 42 D N -0.127 120.268 120.400 -0.008 0.000 2.117 42 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 42 D C 2.328 178.625 176.300 -0.006 0.000 0.987 42 D CA 1.546 55.542 54.000 -0.007 0.000 0.829 42 D CB -0.379 40.417 40.800 -0.007 0.000 0.961 42 D HN 0.393 nan 8.370 nan 0.000 0.460 43 S N 0.272 115.968 115.700 -0.006 0.000 2.353 43 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 43 S C 2.202 176.801 174.600 -0.002 0.000 1.035 43 S CA 0.634 58.832 58.200 -0.003 0.000 1.025 43 S CB -0.279 62.920 63.200 -0.002 0.000 0.902 43 S HN 0.269 nan 8.310 nan 0.000 0.440 44 I N 1.775 122.344 120.570 -0.002 0.000 2.208 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 44 I C 2.614 178.731 176.117 -0.000 0.000 1.097 44 I CA 1.253 62.553 61.300 0.001 0.000 1.363 44 I CB -0.368 37.633 38.000 0.000 0.000 1.051 44 I HN 0.293 nan 8.210 nan 0.000 0.413 45 K N 1.227 121.626 120.400 -0.003 0.000 2.032 45 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 45 K C 2.047 178.644 176.600 -0.006 0.000 1.048 45 K CA 1.810 58.094 56.287 -0.004 0.000 0.927 45 K CB -0.137 32.360 32.500 -0.005 0.000 0.712 45 K HN 0.423 nan 8.250 nan 0.000 0.441 46 Q N -0.051 119.745 119.800 -0.007 0.000 2.079 46 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 46 Q C 2.307 178.298 176.000 -0.015 0.000 0.974 46 Q CA 1.745 57.541 55.803 -0.012 0.000 0.840 46 Q CB -0.110 28.621 28.738 -0.012 0.000 0.898 46 Q HN 0.400 nan 8.270 nan 0.000 0.430 47 M N 0.419 120.014 119.600 -0.008 0.000 2.086 47 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 47 M C 1.881 178.177 176.300 -0.005 0.000 1.067 47 M CA 1.488 56.784 55.300 -0.007 0.000 1.116 47 M CB -0.278 32.326 32.600 0.008 0.000 1.348 47 M HN 0.180 nan 8.290 nan 0.000 0.407 48 E N 0.154 120.354 120.200 0.001 0.000 2.118 48 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 48 E C 1.966 178.565 176.600 -0.002 0.000 0.992 48 E CA 1.152 57.555 56.400 0.005 0.000 0.804 48 E CB -0.104 29.599 29.700 0.006 0.000 0.741 48 E HN 0.497 nan 8.360 nan 0.000 0.458 49 E N 0.545 120.738 120.200 -0.010 0.000 2.072 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 49 E C 2.127 178.709 176.600 -0.030 0.000 0.982 49 E CA 0.525 56.915 56.400 -0.017 0.000 0.803 49 E CB 0.144 29.834 29.700 -0.018 0.000 0.755 49 E HN 0.123 nan 8.360 nan 0.000 0.453 50 R N 0.390 120.865 120.500 -0.042 0.000 2.096 50 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 50 R C 2.021 178.275 176.300 -0.077 0.000 1.127 50 R CA 1.278 57.333 56.100 -0.075 0.000 0.968 50 R CB -0.134 30.108 30.300 -0.097 0.000 0.861 50 R HN 0.147 nan 8.270 nan 0.000 0.440 51 N N 0.518 119.197 118.700 -0.035 0.000 2.216 51 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 51 N C 1.531 177.052 175.510 0.019 0.000 1.017 51 N CA 0.816 53.871 53.050 0.008 0.000 0.861 51 N CB -0.063 38.452 38.487 0.046 0.000 0.986 51 N HN 0.018 nan 8.380 nan 0.000 0.428 52 K N 1.749 122.153 120.400 0.007 0.000 2.063 52 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 52 K C 1.742 178.339 176.600 -0.005 0.000 1.048 52 K CA 1.093 57.386 56.287 0.011 0.000 0.928 52 K CB -0.132 32.370 32.500 0.004 0.000 0.713 52 K HN 0.285 nan 8.250 nan 0.000 0.442 53 K N 0.103 120.482 120.400 -0.035 0.000 2.057 53 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 53 K C 2.323 178.870 176.600 -0.089 0.000 1.049 53 K CA 1.185 57.438 56.287 -0.057 0.000 0.931 53 K CB -0.120 32.336 32.500 -0.074 0.000 0.714 53 K HN 0.097 nan 8.250 nan 0.000 0.440 54 R N 0.607 121.034 120.500 -0.122 0.000 2.073 54 R HA -0.104 4.235 4.340 -0.000 0.000 0.234 54 R C 2.367 178.588 176.300 -0.131 0.000 1.134 54 R CA 1.437 57.387 56.100 -0.250 0.000 0.952 54 R CB -0.502 29.664 30.300 -0.224 0.000 0.850 54 R HN 0.003 nan 8.270 nan 0.000 0.433 55 V N 1.223 121.182 119.914 0.074 0.000 2.427 55 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 55 V C 2.150 178.332 176.094 0.147 0.000 1.051 55 V CA 1.581 64.012 62.300 0.218 0.000 1.048 55 V CB -0.393 31.552 31.823 0.205 0.000 0.666 55 V HN 0.237 nan 8.190 nan 0.000 0.456 56 E N 0.455 120.691 120.200 0.060 0.000 2.072 56 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 56 E C 2.073 178.688 176.600 0.025 0.000 0.985 56 E CA 1.507 57.925 56.400 0.031 0.000 0.801 56 E CB -0.587 29.117 29.700 0.008 0.000 0.750 56 E HN 0.701 nan 8.360 nan 0.000 0.452 57 N N 0.140 118.844 118.700 0.008 0.000 2.120 57 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 57 N C 1.721 177.278 175.510 0.078 0.000 1.024 57 N CA 1.009 54.059 53.050 -0.000 0.000 0.852 57 N CB -0.295 38.152 38.487 -0.067 0.000 1.003 57 N HN 0.152 nan 8.380 nan 0.000 0.424 58 F N 1.065 120.961 119.950 -0.089 0.000 2.075 58 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 58 F C 2.066 177.887 175.800 0.035 0.000 1.113 58 F CA 1.085 59.085 58.000 -0.001 0.000 1.218 58 F CB -0.046 39.034 39.000 0.133 0.000 0.984 58 F HN 0.017 nan 8.300 nan 0.000 0.472 59 K N 0.463 120.822 120.400 -0.068 0.000 2.032 59 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 59 K C 1.931 178.463 176.600 -0.113 0.000 1.048 59 K CA 2.038 58.212 56.287 -0.187 0.000 0.927 59 K CB -0.169 32.280 32.500 -0.084 0.000 0.712 59 K HN 0.331 nan 8.250 nan 0.000 0.441 60 K N -0.083 120.292 120.400 -0.042 0.000 2.007 60 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 60 K C 2.421 179.013 176.600 -0.014 0.000 1.047 60 K CA 1.860 58.132 56.287 -0.026 0.000 0.937 60 K CB -0.249 32.244 32.500 -0.011 0.000 0.718 60 K HN 0.308 nan 8.250 nan 0.000 0.438 61 T N -2.822 111.742 114.554 0.016 0.000 3.035 61 T HA 0.122 4.471 4.350 -0.000 0.000 0.259 61 T C 1.568 176.302 174.700 0.057 0.000 1.078 61 T CA 0.842 62.965 62.100 0.038 0.000 1.132 61 T CB 0.211 69.111 68.868 0.053 0.000 0.900 61 T HN 0.404 nan 8.240 nan 0.000 0.480 62 G N 1.228 110.070 108.800 0.070 0.000 2.176 62 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.253 62 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.253 62 G C -0.079 175.007 174.900 0.310 0.000 0.979 62 G CA 0.110 45.262 45.100 0.087 0.000 0.641 62 G HN 0.641 nan 8.290 nan 0.000 0.530 63 K N -0.124 120.487 120.400 0.351 0.000 2.463 63 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 63 K C -1.009 175.762 176.600 0.286 0.000 0.942 63 K CA -0.903 55.563 56.287 0.297 0.000 0.814 63 K CB 1.870 34.458 32.500 0.147 0.000 1.122 63 K HN 0.104 nan 8.250 nan 0.000 0.425 64 F N 2.193 122.122 119.950 -0.035 0.000 2.456 64 F HA 0.098 4.625 4.527 -0.000 0.000 0.358 64 F C 0.421 176.168 175.800 -0.089 0.000 1.095 64 F CA 0.042 57.873 58.000 -0.282 0.000 1.216 64 F CB 0.803 39.358 39.000 -0.741 0.000 1.125 64 F HN 0.433 nan 8.300 nan 0.000 0.549 65 E N 5.104 124.967 120.200 -0.562 0.000 2.220 65 E HA 0.127 4.477 4.350 -0.000 0.000 0.256 65 E C -0.713 175.665 176.600 -0.371 0.000 0.881 65 E CA -0.492 55.754 56.400 -0.256 0.000 0.766 65 E CB 0.536 30.135 29.700 -0.168 0.000 1.187 65 E HN 0.618 nan 8.360 nan 0.000 0.419 66 Y N 3.143 123.389 120.300 -0.091 0.000 2.395 66 Y HA 0.118 4.668 4.550 0.000 0.000 0.293 66 Y C 0.488 176.377 175.900 -0.018 0.000 1.123 66 Y CA 0.786 58.919 58.100 0.056 0.000 1.227 66 Y CB 0.586 39.179 38.460 0.223 0.000 1.012 66 Y HN 0.456 nan 8.280 nan 0.000 0.552 67 D N 0.586 121.015 120.400 0.047 0.000 2.374 67 D HA 0.034 4.674 4.640 -0.000 0.000 0.240 67 D C 1.183 177.427 176.300 -0.094 0.000 1.229 67 D CA 0.195 54.185 54.000 -0.016 0.000 0.895 67 D CB 1.256 42.083 40.800 0.046 0.000 1.046 67 D HN 0.138 nan 8.370 nan 0.000 0.498 68 V N 4.299 124.125 119.914 -0.146 0.000 2.392 68 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 68 V C 2.345 178.391 176.094 -0.081 0.000 1.059 68 V CA 2.208 64.429 62.300 -0.131 0.000 1.051 68 V CB -0.528 31.210 31.823 -0.141 0.000 0.658 68 V HN 0.709 nan 8.190 nan 0.000 0.455 69 A N -0.889 121.897 122.820 -0.058 0.000 2.121 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 69 A C 2.040 179.605 177.584 -0.031 0.000 1.154 69 A CA 1.080 53.095 52.037 -0.037 0.000 0.679 69 A CB -0.246 18.739 19.000 -0.024 0.000 0.795 69 A HN 0.551 nan 8.150 nan 0.000 0.458 70 K N -0.560 119.819 120.400 -0.035 0.000 2.387 70 K HA 0.318 4.638 4.320 -0.000 0.000 0.198 70 K C -0.421 176.156 176.600 -0.039 0.000 1.022 70 K CA 0.003 56.274 56.287 -0.027 0.000 1.128 70 K CB 0.301 32.791 32.500 -0.015 0.000 0.853 70 K HN 0.438 nan 8.250 nan 0.000 0.523 71 I N 0.729 121.266 120.570 -0.054 0.000 2.428 71 I HA 0.014 4.184 4.170 -0.000 0.000 0.296 71 I C -0.046 176.045 176.117 -0.043 0.000 0.985 71 I CA -0.180 61.083 61.300 -0.060 0.000 1.260 71 I CB 1.574 39.520 38.000 -0.090 0.000 1.389 71 I HN 0.019 nan 8.210 nan 0.000 0.484 72 S N 4.143 119.821 115.700 -0.036 0.000 3.947 72 S HA 0.107 4.577 4.470 -0.000 0.000 0.305 72 S C -0.074 174.515 174.600 -0.018 0.000 1.115 72 S CA 0.101 58.286 58.200 -0.026 0.000 0.819 72 S CB -1.035 62.150 63.200 -0.025 0.000 0.851 72 S HN 1.544 nan 8.310 nan 0.000 0.589 73 A N 0.000 122.810 122.820 -0.016 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 73 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 73 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486