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_B 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 0.000 175.849 175.900 -0.086 0.000 0.000 1 Y CA 0.000 58.018 58.100 -0.137 0.000 0.000 1 Y CB 0.000 38.339 38.460 -0.203 0.000 0.000 2 D N 2.858 123.179 120.400 -0.132 0.000 2.527 2 D HA 0.247 4.887 4.640 0.000 0.000 0.224 2 D C 1.345 177.499 176.300 -0.242 0.000 1.217 2 D CA 0.334 54.189 54.000 -0.242 0.000 0.819 2 D CB 0.859 41.597 40.800 -0.105 0.000 1.061 2 D HN 1.031 nan 8.370 nan 0.000 0.515 3 G N -0.052 108.639 108.800 -0.182 0.000 2.155 3 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 3 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 3 G C 0.986 175.914 174.900 0.047 0.000 0.983 3 G CA 0.856 45.962 45.100 0.010 0.000 0.676 3 G HN 0.417 nan 8.290 nan 0.000 0.528 4 T N -0.208 114.365 114.554 0.032 0.000 3.014 4 T HA 0.179 4.529 4.350 0.000 0.000 0.250 4 T C 0.849 175.569 174.700 0.034 0.000 1.060 4 T CA 0.737 62.851 62.100 0.023 0.000 1.040 4 T CB -0.011 68.857 68.868 0.001 0.000 0.971 4 T HN 0.232 nan 8.240 nan 0.000 0.497 5 K N 2.183 122.612 120.400 0.048 0.000 2.266 5 K HA 0.403 4.724 4.320 0.000 0.000 0.274 5 K C -0.844 175.781 176.600 0.041 0.000 1.090 5 K CA -0.315 55.991 56.287 0.032 0.000 0.925 5 K CB 0.062 32.571 32.500 0.015 0.000 1.225 5 K HN 0.155 nan 8.250 nan 0.000 0.458 6 c N 3.066 121.690 118.600 0.040 0.000 2.307 6 c HA 0.280 4.850 4.570 0.000 0.000 0.340 6 c C 1.781 175.894 174.090 0.038 0.000 1.275 6 c CA -0.842 55.516 56.329 0.048 0.000 1.811 6 c CB 0.295 42.834 42.510 0.048 0.000 2.372 6 c HN 0.719 nan 8.230 nan 0.000 0.531 7 K N 1.782 122.209 120.400 0.044 0.000 2.057 7 K HA 0.077 4.397 4.320 0.000 0.000 0.206 7 K C 0.871 177.491 176.600 0.034 0.000 1.050 7 K CA 1.396 57.706 56.287 0.037 0.000 0.935 7 K CB 0.057 32.586 32.500 0.048 0.000 0.715 7 K HN 0.824 nan 8.250 nan 0.000 0.439 8 A N 0.067 122.911 122.820 0.039 0.000 2.567 8 A HA 0.675 4.995 4.320 0.000 0.000 0.289 8 A C -1.528 176.078 177.584 0.035 0.000 1.177 8 A CA -0.635 51.421 52.037 0.033 0.000 0.694 8 A CB 0.808 19.827 19.000 0.032 0.000 1.292 8 A HN 0.101 nan 8.150 nan 0.000 0.425 9 A N -0.463 122.374 122.820 0.029 0.000 2.524 9 A HA 0.487 4.807 4.320 0.000 0.000 0.250 9 A C 1.491 179.095 177.584 0.034 0.000 1.078 9 A CA 1.020 53.074 52.037 0.029 0.000 0.761 9 A CB -1.096 17.918 19.000 0.022 0.000 1.012 9 A HN 2.798 nan 8.150 nan 0.000 0.500 10 G N 1.567 110.391 108.800 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 0.045 174.979 174.900 0.057 0.000 1.010 10 G CA 0.568 45.695 45.100 0.044 0.000 0.736 10 G HN 1.296 nan 8.290 nan 0.000 0.513 11 N N -0.609 118.132 118.700 0.068 0.000 2.675 11 N HA 0.405 5.145 4.740 0.000 0.000 0.254 11 N C 0.436 176.011 175.510 0.109 0.000 1.224 11 N CA -0.053 53.050 53.050 0.088 0.000 0.777 11 N CB 0.167 38.696 38.487 0.070 0.000 1.256 11 N HN 0.131 nan 8.380 nan 0.000 0.531 12 c N 1.368 120.057 118.600 0.148 0.000 3.385 12 c HA 0.316 4.886 4.570 0.000 0.000 0.288 12 c C 0.652 174.864 174.090 0.203 0.000 1.429 12 c CA -0.985 55.437 56.329 0.154 0.000 1.778 12 c CB -1.926 40.669 42.510 0.143 0.000 2.503 12 c HN 0.748 nan 8.230 nan 0.000 0.646 13 W N 3.498 124.802 121.300 0.008 0.000 2.210 13 W HA 0.401 5.061 4.660 0.000 0.000 0.330 13 W C -0.191 176.144 176.519 -0.306 0.000 1.334 13 W CA 0.937 58.172 57.345 -0.182 0.000 1.227 13 W CB 0.437 29.793 29.460 -0.173 0.000 1.178 13 W HN 0.314 nan 8.180 nan 0.000 0.560 14 E N 7.117 126.265 120.200 -1.752 0.000 2.293 14 E HA 0.336 4.686 4.350 0.000 0.000 0.270 14 E C -2.352 172.964 176.600 -2.141 0.000 0.879 14 E CA -2.235 53.287 56.400 -1.463 0.000 0.756 14 E CB 1.974 31.276 29.700 -0.662 0.000 1.208 14 E HN 0.179 nan 8.360 nan 0.000 0.428 15 P HA 0.057 nan 4.420 nan 0.000 0.274 15 P C -0.818 176.240 177.300 -0.403 0.000 1.231 15 P CA -0.279 62.308 63.100 -0.856 0.000 0.790 15 P CB 0.913 32.434 31.700 -0.298 0.000 0.951 16 K N 2.320 122.628 120.400 -0.155 0.000 2.168 16 K HA 0.274 4.594 4.320 0.000 0.000 0.258 16 K C -2.149 174.584 176.600 0.222 0.000 1.010 16 K CA -1.662 54.652 56.287 0.045 0.000 0.929 16 K CB -0.670 31.841 32.500 0.018 0.000 0.998 16 K HN 0.333 nan 8.250 nan 0.000 0.479 17 P HA -0.102 nan 4.420 nan 0.000 0.258 17 P C 0.430 177.822 177.300 0.154 0.000 1.172 17 P CA 1.168 64.346 63.100 0.129 0.000 0.762 17 P CB 0.278 32.031 31.700 0.089 0.000 0.764 18 G N 1.735 110.567 108.800 0.053 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 -0.102 174.677 174.900 -0.201 0.000 0.982 18 G CA -0.577 44.468 45.100 -0.091 0.000 0.641 18 G HN 0.407 nan 8.290 nan 0.000 0.527 19 F N 2.596 122.575 119.950 0.049 0.000 2.450 19 F HA 0.607 5.134 4.527 0.000 0.000 0.332 19 F C -1.195 174.651 175.800 0.076 0.000 1.093 19 F CA -2.071 55.980 58.000 0.084 0.000 1.003 19 F CB 1.714 40.739 39.000 0.043 0.000 1.151 19 F HN -0.109 nan 8.300 nan 0.000 0.474 20 P HA 0.069 nan 4.420 nan 0.000 0.274 20 P C -0.027 177.425 177.300 0.253 0.000 1.237 20 P CA -0.197 63.032 63.100 0.215 0.000 0.793 20 P CB 1.225 33.048 31.700 0.205 0.000 0.977 21 E N 0.286 120.603 120.200 0.195 0.000 2.285 21 E HA -0.069 4.281 4.350 0.000 0.000 0.194 21 E C -0.262 176.502 176.600 0.273 0.000 0.997 21 E CA 0.801 57.358 56.400 0.262 0.000 0.845 21 E CB 0.233 30.025 29.700 0.154 0.000 0.782 21 E HN 0.280 nan 8.360 nan 0.000 0.491 22 K N -0.003 120.503 120.400 0.176 0.000 2.443 22 K HA 0.256 4.576 4.320 0.000 0.000 0.252 22 K C 0.434 177.106 176.600 0.119 0.000 0.933 22 K CA -0.222 56.132 56.287 0.111 0.000 0.792 22 K CB 1.671 34.214 32.500 0.072 0.000 1.185 22 K HN 0.037 nan 8.250 nan 0.000 0.425 23 I N -0.689 119.938 120.570 0.095 0.000 3.427 23 I HA 0.329 4.499 4.170 0.000 0.000 0.288 23 I C 0.631 176.788 176.117 0.068 0.000 1.249 23 I CA -0.306 61.069 61.300 0.124 0.000 1.421 23 I CB 0.394 38.474 38.000 0.134 0.000 1.086 23 I HN 0.363 nan 8.210 nan 0.000 0.448 24 A N 1.945 124.784 122.820 0.032 0.000 2.546 24 A HA 0.408 4.728 4.320 0.000 0.000 0.243 24 A C 1.579 179.172 177.584 0.014 0.000 1.063 24 A CA 0.727 52.770 52.037 0.010 0.000 0.757 24 A CB -0.600 18.402 19.000 0.003 0.000 0.991 24 A HN 1.010 nan 8.150 nan 0.000 0.503 25 G N 1.345 110.146 108.800 0.001 0.000 2.245 25 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 25 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 25 G C 0.835 175.729 174.900 -0.010 0.000 0.985 25 G CA 1.353 46.451 45.100 -0.004 0.000 0.625 25 G HN 2.194 nan 8.290 nan 0.000 0.536 26 S N -0.380 115.321 115.700 0.002 0.000 2.671 26 S HA 0.565 5.035 4.470 0.000 0.000 0.272 26 S C 1.471 176.022 174.600 -0.083 0.000 1.174 26 S CA 0.573 58.761 58.200 -0.020 0.000 1.004 26 S CB 1.517 64.747 63.200 0.050 0.000 1.077 26 S HN 0.548 nan 8.310 nan 0.000 0.553 27 K N -0.534 119.738 120.400 -0.214 0.000 2.211 27 K HA -0.098 4.223 4.320 0.000 0.000 0.203 27 K C 0.515 176.921 176.600 -0.324 0.000 1.050 27 K CA 1.193 57.277 56.287 -0.339 0.000 0.945 27 K CB -0.354 31.806 32.500 -0.566 0.000 0.732 27 K HN 0.771 nan 8.250 nan 0.000 0.451 28 Y N 1.347 121.668 120.300 0.036 0.000 2.493 28 Y HA 0.156 4.706 4.550 0.000 0.000 0.275 28 Y C -0.015 175.884 175.900 -0.003 0.000 1.183 28 Y CA -0.990 57.135 58.100 0.043 0.000 1.258 28 Y CB -0.227 38.296 38.460 0.104 0.000 1.108 28 Y HN 0.030 nan 8.280 nan 0.000 0.521 29 D N 1.725 122.165 120.400 0.066 0.000 2.434 29 D HA -0.005 4.635 4.640 0.000 0.000 0.252 29 D C -1.669 174.597 176.300 -0.057 0.000 1.185 29 D CA -1.399 52.600 54.000 -0.002 0.000 0.886 29 D CB 1.449 42.237 40.800 -0.021 0.000 1.148 29 D HN 0.112 nan 8.370 nan 0.000 0.483 30 P HA -0.072 nan 4.420 nan 0.000 0.219 30 P C -0.146 176.988 177.300 -0.277 0.000 1.150 30 P CA 0.548 63.451 63.100 -0.328 0.000 0.814 30 P CB 0.216 31.411 31.700 -0.842 0.000 0.787 31 K N -0.826 119.451 120.400 -0.206 0.000 3.150 31 K HA -0.196 4.124 4.320 0.000 0.000 0.267 31 K C -0.668 175.926 176.600 -0.010 0.000 1.028 31 K CA 0.641 56.881 56.287 -0.079 0.000 0.753 31 K CB -2.941 29.539 32.500 -0.033 0.000 1.288 31 K HN 0.573 nan 8.250 nan 0.000 0.473 32 H N 0.506 119.580 119.070 0.007 0.000 2.848 32 H HA 0.071 4.627 4.556 0.000 0.000 0.341 32 H C 0.541 175.870 175.328 0.002 0.000 1.060 32 H CA -0.532 55.517 56.048 0.003 0.000 1.444 32 H CB 0.673 30.434 29.762 -0.001 0.000 1.446 32 H HN 0.095 nan 8.280 nan 0.000 0.583 33 D N 5.116 125.598 120.400 0.136 0.000 2.325 33 D HA 0.022 4.662 4.640 0.000 0.000 0.251 33 D C -1.446 174.879 176.300 0.042 0.000 1.196 33 D CA -2.397 51.642 54.000 0.065 0.000 0.866 33 D CB 1.161 41.986 40.800 0.042 0.000 1.101 33 D HN 0.314 nan 8.370 nan 0.000 0.476 34 P HA -0.188 nan 4.420 nan 0.000 0.219 34 P C 0.702 178.006 177.300 0.006 0.000 1.146 34 P CA 1.129 64.240 63.100 0.019 0.000 0.808 34 P CB 0.356 32.067 31.700 0.019 0.000 0.779 35 K N -0.347 120.057 120.400 0.007 0.000 2.148 35 K HA -0.096 4.224 4.320 0.000 0.000 0.204 35 K C 2.128 178.724 176.600 -0.007 0.000 1.050 35 K CA 0.870 57.157 56.287 0.001 0.000 0.942 35 K CB -0.146 32.356 32.500 0.003 0.000 0.724 35 K HN 0.087 nan 8.250 nan 0.000 0.446 36 E N 1.265 121.459 120.200 -0.009 0.000 2.046 36 E HA -0.086 4.264 4.350 0.000 0.000 0.190 36 E C 2.138 178.714 176.600 -0.041 0.000 0.982 36 E CA 0.847 57.233 56.400 -0.023 0.000 0.800 36 E CB -0.234 29.450 29.700 -0.028 0.000 0.756 36 E HN 0.251 nan 8.360 nan 0.000 0.449 37 L N 1.382 122.576 121.223 -0.047 0.000 2.079 37 L HA -0.202 4.138 4.340 0.000 0.000 0.210 37 L C 1.742 178.589 176.870 -0.038 0.000 1.081 37 L CA 1.003 55.808 54.840 -0.059 0.000 0.752 37 L CB -0.444 41.586 42.059 -0.048 0.000 0.896 37 L HN 0.061 nan 8.230 nan 0.000 0.433 38 N N -0.153 118.533 118.700 -0.023 0.000 2.467 38 N HA -0.066 4.674 4.740 0.000 0.000 0.184 38 N C 1.530 177.030 175.510 -0.016 0.000 1.106 38 N CA 0.502 53.542 53.050 -0.017 0.000 0.892 38 N CB 0.065 38.546 38.487 -0.010 0.000 0.969 38 N HN 0.374 nan 8.380 nan 0.000 0.454 39 K N 0.978 121.366 120.400 -0.019 0.000 2.063 39 K HA -0.127 4.193 4.320 0.000 0.000 0.208 39 K C 1.827 178.418 176.600 -0.015 0.000 1.048 39 K CA 1.100 57.378 56.287 -0.016 0.000 0.928 39 K CB -0.014 32.475 32.500 -0.017 0.000 0.713 39 K HN 0.301 nan 8.250 nan 0.000 0.442 40 Q N 0.137 119.925 119.800 -0.019 0.000 2.061 40 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 40 Q C 2.249 178.242 176.000 -0.012 0.000 0.984 40 Q CA 1.597 57.391 55.803 -0.016 0.000 0.846 40 Q CB -0.247 28.479 28.738 -0.021 0.000 0.902 40 Q HN 0.362 nan 8.270 nan 0.000 0.421 41 A N 1.445 124.257 122.820 -0.013 0.000 1.908 41 A HA -0.249 4.071 4.320 0.000 0.000 0.218 41 A C 1.588 179.168 177.584 -0.007 0.000 1.181 41 A CA 1.986 54.017 52.037 -0.010 0.000 0.627 41 A CB -0.542 18.452 19.000 -0.010 0.000 0.818 41 A HN 0.273 nan 8.150 nan 0.000 0.445 42 D N -0.183 120.212 120.400 -0.008 0.000 2.117 42 D HA -0.072 4.568 4.640 0.000 0.000 0.197 42 D C 2.328 178.624 176.300 -0.006 0.000 0.987 42 D CA 1.518 55.514 54.000 -0.007 0.000 0.829 42 D CB -0.362 40.434 40.800 -0.007 0.000 0.961 42 D HN 0.398 nan 8.370 nan 0.000 0.460 43 S N 0.298 115.994 115.700 -0.006 0.000 2.348 43 S HA -0.103 4.367 4.470 0.000 0.000 0.221 43 S C 2.201 176.800 174.600 -0.002 0.000 1.033 43 S CA 0.607 58.804 58.200 -0.004 0.000 1.010 43 S CB -0.255 62.944 63.200 -0.003 0.000 0.891 43 S HN 0.269 nan 8.310 nan 0.000 0.442 44 I N 1.789 122.358 120.570 -0.002 0.000 2.264 44 I HA -0.232 3.938 4.170 0.000 0.000 0.248 44 I C 2.610 178.727 176.117 -0.000 0.000 1.111 44 I CA 1.221 62.521 61.300 0.000 0.000 1.382 44 I CB -0.359 37.641 38.000 0.000 0.000 1.060 44 I HN 0.292 nan 8.210 nan 0.000 0.418 45 K N 1.250 121.648 120.400 -0.003 0.000 2.032 45 K HA -0.247 4.073 4.320 0.000 0.000 0.209 45 K C 2.038 178.635 176.600 -0.006 0.000 1.048 45 K CA 1.766 58.051 56.287 -0.004 0.000 0.927 45 K CB -0.128 32.369 32.500 -0.005 0.000 0.712 45 K HN 0.417 nan 8.250 nan 0.000 0.441 46 Q N -0.056 119.740 119.800 -0.008 0.000 2.119 46 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 46 Q C 2.298 178.289 176.000 -0.015 0.000 0.972 46 Q CA 1.707 57.502 55.803 -0.012 0.000 0.847 46 Q CB -0.093 28.638 28.738 -0.012 0.000 0.903 46 Q HN 0.399 nan 8.270 nan 0.000 0.433 47 M N 0.372 119.967 119.600 -0.009 0.000 2.099 47 M HA -0.172 4.308 4.480 0.000 0.000 0.262 47 M C 1.862 178.158 176.300 -0.006 0.000 1.067 47 M CA 1.475 56.770 55.300 -0.007 0.000 1.124 47 M CB -0.269 32.335 32.600 0.007 0.000 1.353 47 M HN 0.174 nan 8.290 nan 0.000 0.410 48 E N 0.162 120.363 120.200 0.000 0.000 2.118 48 E HA -0.225 4.125 4.350 0.000 0.000 0.195 48 E C 1.953 178.551 176.600 -0.003 0.000 0.992 48 E CA 1.136 57.538 56.400 0.004 0.000 0.804 48 E CB -0.086 29.618 29.700 0.006 0.000 0.741 48 E HN 0.492 nan 8.360 nan 0.000 0.458 49 E N 0.510 120.703 120.200 -0.011 0.000 2.072 49 E HA -0.134 4.216 4.350 0.000 0.000 0.190 49 E C 2.107 178.688 176.600 -0.031 0.000 0.982 49 E CA 0.481 56.871 56.400 -0.017 0.000 0.803 49 E CB 0.156 29.845 29.700 -0.019 0.000 0.755 49 E HN 0.122 nan 8.360 nan 0.000 0.453 50 R N 0.412 120.886 120.500 -0.043 0.000 2.096 50 R HA -0.089 4.251 4.340 0.000 0.000 0.235 50 R C 2.009 178.262 176.300 -0.079 0.000 1.127 50 R CA 1.250 57.304 56.100 -0.076 0.000 0.968 50 R CB -0.128 30.112 30.300 -0.099 0.000 0.861 50 R HN 0.142 nan 8.270 nan 0.000 0.440 51 N N 0.515 119.194 118.700 -0.036 0.000 2.270 51 N HA -0.116 4.624 4.740 0.000 0.000 0.181 51 N C 1.520 177.040 175.510 0.016 0.000 1.016 51 N CA 0.821 53.874 53.050 0.006 0.000 0.870 51 N CB -0.048 38.467 38.487 0.045 0.000 0.979 51 N HN 0.021 nan 8.380 nan 0.000 0.431 52 K N 1.721 122.123 120.400 0.004 0.000 2.057 52 K HA -0.042 4.279 4.320 0.000 0.000 0.207 52 K C 1.726 178.321 176.600 -0.009 0.000 1.049 52 K CA 1.053 57.345 56.287 0.008 0.000 0.931 52 K CB -0.113 32.389 32.500 0.002 0.000 0.714 52 K HN 0.283 nan 8.250 nan 0.000 0.440 53 K N 0.104 120.481 120.400 -0.038 0.000 2.097 53 K HA -0.105 4.215 4.320 0.000 0.000 0.206 53 K C 2.311 178.854 176.600 -0.095 0.000 1.049 53 K CA 1.155 57.405 56.287 -0.061 0.000 0.933 53 K CB -0.104 32.350 32.500 -0.077 0.000 0.717 53 K HN 0.095 nan 8.250 nan 0.000 0.442 54 R N 0.588 121.010 120.500 -0.129 0.000 2.073 54 R HA -0.091 4.249 4.340 0.000 0.000 0.234 54 R C 2.365 178.572 176.300 -0.156 0.000 1.134 54 R CA 1.330 57.269 56.100 -0.269 0.000 0.952 54 R CB -0.458 29.694 30.300 -0.248 0.000 0.850 54 R HN -0.005 nan 8.270 nan 0.000 0.433 55 V N 1.246 121.193 119.914 0.055 0.000 2.358 55 V HA -0.175 3.945 4.120 0.000 0.000 0.246 55 V C 2.151 178.329 176.094 0.141 0.000 1.047 55 V CA 1.589 64.011 62.300 0.205 0.000 1.035 55 V CB -0.386 31.556 31.823 0.198 0.000 0.658 55 V HN 0.235 nan 8.190 nan 0.000 0.452 56 E N 0.433 120.666 120.200 0.055 0.000 2.072 56 E HA -0.204 4.146 4.350 0.000 0.000 0.191 56 E C 2.071 178.684 176.600 0.022 0.000 0.985 56 E CA 1.522 57.939 56.400 0.028 0.000 0.801 56 E CB -0.597 29.106 29.700 0.005 0.000 0.750 56 E HN 0.701 nan 8.360 nan 0.000 0.452 57 N N 0.129 118.831 118.700 0.003 0.000 2.120 57 N HA -0.144 4.596 4.740 0.000 0.000 0.188 57 N C 1.725 177.279 175.510 0.073 0.000 1.024 57 N CA 1.025 54.072 53.050 -0.005 0.000 0.852 57 N CB -0.291 38.152 38.487 -0.073 0.000 1.003 57 N HN 0.153 nan 8.380 nan 0.000 0.424 58 F N 1.064 120.953 119.950 -0.102 0.000 2.075 58 F HA -0.191 4.336 4.527 0.000 0.000 0.297 58 F C 2.071 177.888 175.800 0.028 0.000 1.113 58 F CA 1.083 59.075 58.000 -0.015 0.000 1.218 58 F CB -0.049 39.016 39.000 0.108 0.000 0.984 58 F HN 0.018 nan 8.300 nan 0.000 0.472 59 K N 0.490 120.852 120.400 -0.063 0.000 2.032 59 K HA -0.221 4.099 4.320 0.000 0.000 0.209 59 K C 1.937 178.467 176.600 -0.117 0.000 1.048 59 K CA 2.069 58.242 56.287 -0.189 0.000 0.927 59 K CB -0.187 32.262 32.500 -0.085 0.000 0.712 59 K HN 0.327 nan 8.250 nan 0.000 0.441 60 K N -0.050 120.324 120.400 -0.044 0.000 2.001 60 K HA -0.104 4.217 4.320 0.000 0.000 0.208 60 K C 2.429 179.019 176.600 -0.016 0.000 1.048 60 K CA 1.895 58.165 56.287 -0.028 0.000 0.932 60 K CB -0.277 32.215 32.500 -0.013 0.000 0.715 60 K HN 0.319 nan 8.250 nan 0.000 0.437 61 T N -2.847 111.715 114.554 0.014 0.000 3.035 61 T HA 0.121 4.472 4.350 0.000 0.000 0.259 61 T C 1.560 176.293 174.700 0.055 0.000 1.078 61 T CA 0.844 62.965 62.100 0.036 0.000 1.132 61 T CB 0.217 69.116 68.868 0.052 0.000 0.900 61 T HN 0.408 nan 8.240 nan 0.000 0.480 62 G N 1.231 110.071 108.800 0.067 0.000 2.176 62 G HA2 -0.178 3.782 3.960 0.000 0.000 0.253 62 G HA3 -0.178 3.782 3.960 0.000 0.000 0.253 62 G C -0.079 175.006 174.900 0.309 0.000 0.979 62 G CA 0.125 45.276 45.100 0.085 0.000 0.641 62 G HN 0.644 nan 8.290 nan 0.000 0.530 63 K N -0.152 120.458 120.400 0.350 0.000 2.463 63 K HA 0.473 4.793 4.320 0.000 0.000 0.255 63 K C -1.033 175.739 176.600 0.287 0.000 0.942 63 K CA -0.898 55.567 56.287 0.298 0.000 0.814 63 K CB 1.873 34.462 32.500 0.148 0.000 1.122 63 K HN 0.105 nan 8.250 nan 0.000 0.425 64 F N 2.199 122.135 119.950 -0.024 0.000 2.456 64 F HA 0.102 4.629 4.527 0.000 0.000 0.358 64 F C 0.419 176.167 175.800 -0.085 0.000 1.095 64 F CA 0.026 57.863 58.000 -0.270 0.000 1.216 64 F CB 0.805 39.374 39.000 -0.720 0.000 1.125 64 F HN 0.428 nan 8.300 nan 0.000 0.549 65 E N 5.143 125.022 120.200 -0.535 0.000 2.220 65 E HA 0.127 4.477 4.350 0.000 0.000 0.256 65 E C -0.731 175.666 176.600 -0.338 0.000 0.881 65 E CA -0.491 55.771 56.400 -0.230 0.000 0.766 65 E CB 0.579 30.183 29.700 -0.160 0.000 1.187 65 E HN 0.621 nan 8.360 nan 0.000 0.419 66 Y N 3.136 123.407 120.300 -0.049 0.000 2.420 66 Y HA 0.137 4.687 4.550 0.000 0.000 0.292 66 Y C 0.451 176.351 175.900 -0.001 0.000 1.119 66 Y CA 0.676 58.829 58.100 0.089 0.000 1.229 66 Y CB 0.614 39.218 38.460 0.241 0.000 1.026 66 Y HN 0.451 nan 8.280 nan 0.000 0.554 67 D N 0.608 121.044 120.400 0.061 0.000 2.374 67 D HA 0.040 4.680 4.640 0.000 0.000 0.240 67 D C 1.182 177.429 176.300 -0.089 0.000 1.229 67 D CA 0.191 54.186 54.000 -0.008 0.000 0.895 67 D CB 1.289 42.120 40.800 0.052 0.000 1.046 67 D HN 0.138 nan 8.370 nan 0.000 0.498 68 V N 4.314 124.141 119.914 -0.145 0.000 2.392 68 V HA -0.267 3.853 4.120 0.000 0.000 0.249 68 V C 2.359 178.405 176.094 -0.080 0.000 1.059 68 V CA 2.221 64.443 62.300 -0.131 0.000 1.051 68 V CB -0.546 31.192 31.823 -0.141 0.000 0.658 68 V HN 0.711 nan 8.190 nan 0.000 0.455 69 A N -0.875 121.911 122.820 -0.057 0.000 2.121 69 A HA -0.126 4.194 4.320 0.000 0.000 0.218 69 A C 2.040 179.606 177.584 -0.030 0.000 1.154 69 A CA 1.119 53.134 52.037 -0.036 0.000 0.679 69 A CB -0.256 18.730 19.000 -0.023 0.000 0.795 69 A HN 0.555 nan 8.150 nan 0.000 0.458 70 K N -0.575 119.806 120.400 -0.033 0.000 2.387 70 K HA 0.319 4.639 4.320 0.000 0.000 0.198 70 K C -0.414 176.164 176.600 -0.037 0.000 1.022 70 K CA -0.001 56.271 56.287 -0.025 0.000 1.128 70 K CB 0.299 32.791 32.500 -0.013 0.000 0.853 70 K HN 0.440 nan 8.250 nan 0.000 0.523 71 I N 0.728 121.267 120.570 -0.052 0.000 2.428 71 I HA 0.014 4.184 4.170 0.000 0.000 0.296 71 I C -0.049 176.042 176.117 -0.043 0.000 0.985 71 I CA -0.188 61.076 61.300 -0.060 0.000 1.260 71 I CB 1.580 39.526 38.000 -0.090 0.000 1.389 71 I HN 0.022 nan 8.210 nan 0.000 0.484 72 S N 4.120 119.798 115.700 -0.036 0.000 3.947 72 S HA 0.100 4.571 4.470 0.000 0.000 0.305 72 S C -0.070 174.519 174.600 -0.018 0.000 1.115 72 S CA 0.105 58.289 58.200 -0.026 0.000 0.819 72 S CB -1.060 62.125 63.200 -0.025 0.000 0.851 72 S HN 1.553 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