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 1mi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHHAMDTYKL VIVLNGTTFT YTTEAVDAAT AEKVFKQYAN DNGVDGEWTY DATA SEQUENCE ADATKTFTVT E 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.331 175.328 0.005 0.000 0.993 1 H CA 0.000 56.050 56.048 0.004 0.000 1.023 1 H CB 0.000 29.764 29.762 0.003 0.000 1.292 2 H N -0.540 118.532 119.070 0.005 0.000 1.884 2 H HA 0.277 4.833 4.556 -0.000 0.000 0.281 2 H C 0.464 175.798 175.328 0.009 0.000 0.695 2 H CA 2.188 58.240 56.048 0.006 0.000 1.128 2 H CB -1.592 28.173 29.762 0.005 0.000 1.361 2 H HN 2.521 nan 8.280 nan 0.000 0.281 3 H N 1.243 120.318 119.070 0.010 0.000 2.680 3 H HA 0.769 5.324 4.556 -0.000 0.000 0.260 3 H C 0.946 176.282 175.328 0.014 0.000 1.328 3 H CA -0.138 55.918 56.048 0.012 0.000 1.269 3 H CB 0.325 30.093 29.762 0.010 0.000 1.446 3 H HN 1.786 nan 8.280 nan 0.000 0.527 4 A N 3.099 125.930 122.820 0.018 0.000 2.585 4 A HA 0.498 4.818 4.320 -0.000 0.000 0.281 4 A C 0.083 177.687 177.584 0.034 0.000 0.945 4 A CA -0.228 51.822 52.037 0.022 0.000 1.031 4 A CB -0.229 18.782 19.000 0.019 0.000 1.221 4 A HN 0.608 nan 8.150 nan 0.000 0.496 5 M N -0.245 119.377 119.600 0.038 0.000 2.724 5 M HA 0.494 4.973 4.480 -0.000 0.000 0.310 5 M C -1.223 175.108 176.300 0.050 0.000 1.217 5 M CA -0.449 54.890 55.300 0.065 0.000 0.894 5 M CB 1.301 33.944 32.600 0.071 0.000 1.719 5 M HN 0.153 nan 8.290 nan 0.000 0.479 6 D N 0.313 120.763 120.400 0.084 0.000 2.385 6 D HA 0.445 5.085 4.640 -0.000 0.000 0.254 6 D C -0.720 175.531 176.300 -0.081 0.000 1.053 6 D CA 0.042 53.999 54.000 -0.072 0.000 0.992 6 D CB 1.497 42.165 40.800 -0.220 0.000 1.145 6 D HN 0.410 nan 8.370 nan 0.000 0.523 7 T N 1.106 115.554 114.554 -0.177 0.000 2.767 7 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 7 T C -0.949 173.634 174.700 -0.194 0.000 0.973 7 T CA -0.226 61.833 62.100 -0.069 0.000 0.996 7 T CB 0.046 68.900 68.868 -0.023 0.000 0.927 7 T HN 0.145 nan 8.240 nan 0.000 0.456 8 Y N 1.748 122.129 120.300 0.136 0.000 2.496 8 Y HA 0.633 5.189 4.550 0.010 0.000 0.331 8 Y C 0.497 176.636 175.900 0.398 0.000 1.140 8 Y CA -0.940 57.336 58.100 0.293 0.000 1.166 8 Y CB 1.575 40.254 38.460 0.364 0.000 1.249 8 Y HN 0.345 nan 8.280 nan 0.000 0.479 9 K N 2.116 122.897 120.400 0.635 0.000 2.501 9 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 9 K C -2.264 174.437 176.600 0.168 0.000 0.934 9 K CA -0.880 55.601 56.287 0.323 0.000 0.797 9 K CB 1.873 34.469 32.500 0.160 0.000 1.270 9 K HN 0.620 nan 8.250 nan 0.000 0.431 10 L N 4.296 125.340 121.223 -0.298 0.000 2.322 10 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 10 L C -1.648 175.142 176.870 -0.135 0.000 1.014 10 L CA -0.406 54.171 54.840 -0.439 0.000 0.815 10 L CB 1.821 43.248 42.059 -1.053 0.000 1.247 10 L HN 0.357 nan 8.230 nan 0.000 0.421 11 V N 6.703 126.559 119.914 -0.097 0.000 2.487 11 V HA 0.506 4.625 4.120 -0.000 0.000 0.298 11 V C -0.202 175.827 176.094 -0.109 0.000 1.028 11 V CA -0.356 61.911 62.300 -0.054 0.000 0.860 11 V CB 1.738 33.541 31.823 -0.032 0.000 0.991 11 V HN 0.643 nan 8.190 nan 0.000 0.427 12 I N 5.220 125.753 120.570 -0.062 0.000 2.411 12 I HA 0.425 4.594 4.170 -0.000 0.000 0.284 12 I C -0.649 175.438 176.117 -0.050 0.000 1.012 12 I CA -0.682 60.572 61.300 -0.078 0.000 1.119 12 I CB 1.947 39.938 38.000 -0.015 0.000 1.261 12 I HN 0.259 nan 8.210 nan 0.000 0.448 13 V N 7.410 127.275 119.914 -0.083 0.000 2.370 13 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 13 V C 0.240 176.289 176.094 -0.075 0.000 1.029 13 V CA -0.239 62.009 62.300 -0.088 0.000 0.870 13 V CB 1.448 33.225 31.823 -0.077 0.000 0.984 13 V HN 0.514 nan 8.190 nan 0.000 0.451 14 L N 3.907 125.074 121.223 -0.093 0.000 2.695 14 L HA 0.494 4.834 4.340 -0.000 0.000 0.211 14 L C 0.415 177.245 176.870 -0.066 0.000 1.839 14 L CA -0.346 54.456 54.840 -0.064 0.000 2.948 14 L CB 0.078 42.099 42.059 -0.063 0.000 2.799 14 L HN 0.526 nan 8.230 nan 0.000 0.731 15 N N 0.157 118.819 118.700 -0.064 0.000 2.801 15 N HA 0.450 5.190 4.740 -0.000 0.000 0.235 15 N C 0.483 175.951 175.510 -0.069 0.000 1.069 15 N CA 0.576 53.593 53.050 -0.054 0.000 0.946 15 N CB 0.617 39.083 38.487 -0.035 0.000 1.212 15 N HN 0.760 nan 8.380 nan 0.000 0.509 16 G N 0.932 109.688 108.800 -0.074 0.000 2.189 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G C 0.376 175.205 174.900 -0.118 0.000 0.975 16 G CA 0.985 46.037 45.100 -0.080 0.000 0.644 16 G HN 0.664 nan 8.290 nan 0.000 0.537 17 T N -2.193 112.260 114.554 -0.169 0.000 2.885 17 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 17 T C -0.497 173.994 174.700 -0.347 0.000 1.019 17 T CA 0.259 62.191 62.100 -0.278 0.000 1.010 17 T CB 2.780 71.415 68.868 -0.389 0.000 1.022 17 T HN 0.373 nan 8.240 nan 0.000 0.466 18 T N 2.601 116.919 114.554 -0.394 0.000 2.881 18 T HA 0.603 4.952 4.350 -0.000 0.000 0.290 18 T C -1.255 173.224 174.700 -0.368 0.000 1.000 18 T CA -0.418 61.503 62.100 -0.299 0.000 0.978 18 T CB 0.537 69.320 68.868 -0.143 0.000 0.997 18 T HN 0.564 nan 8.240 nan 0.000 0.443 19 F N 2.109 122.043 119.950 -0.027 0.000 2.469 19 F HA 0.640 5.165 4.527 -0.003 0.000 0.332 19 F C 1.029 176.838 175.800 0.015 0.000 1.103 19 F CA -0.838 57.162 58.000 -0.001 0.000 0.979 19 F CB 2.054 41.048 39.000 -0.011 0.000 1.137 19 F HN 0.483 nan 8.300 nan 0.000 0.463 20 T N 0.137 114.844 114.554 0.256 0.000 2.907 20 T HA 0.550 4.899 4.350 -0.000 0.000 0.292 20 T C -1.590 173.288 174.700 0.297 0.000 1.043 20 T CA -0.770 61.446 62.100 0.193 0.000 1.003 20 T CB 1.869 70.806 68.868 0.115 0.000 1.084 20 T HN 0.664 nan 8.240 nan 0.000 0.483 21 Y N 1.663 122.019 120.300 0.093 0.000 2.396 21 Y HA 0.549 5.104 4.550 0.010 0.000 0.332 21 Y C -0.845 175.153 175.900 0.162 0.000 1.034 21 Y CA -0.800 57.376 58.100 0.126 0.000 1.057 21 Y CB 1.923 40.502 38.460 0.197 0.000 1.220 21 Y HN 1.105 nan 8.280 nan 0.000 0.440 22 T N 2.266 116.807 114.554 -0.021 0.000 2.848 22 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 22 T C -0.764 173.896 174.700 -0.067 0.000 0.995 22 T CA -0.670 61.431 62.100 0.002 0.000 0.970 22 T CB 1.881 70.793 68.868 0.072 0.000 0.976 22 T HN 0.683 nan 8.240 nan 0.000 0.441 23 T N 1.326 115.883 114.554 0.004 0.000 2.821 23 T HA 0.400 4.749 4.350 -0.000 0.000 0.306 23 T C -1.346 173.388 174.700 0.058 0.000 1.313 23 T CA -0.699 61.378 62.100 -0.039 0.000 1.012 23 T CB 1.803 70.550 68.868 -0.201 0.000 1.298 23 T HN 0.766 nan 8.240 nan 0.000 0.502 24 E N 0.707 120.931 120.200 0.041 0.000 2.349 24 E HA 0.619 4.969 4.350 -0.000 0.000 0.265 24 E C -0.511 176.142 176.600 0.089 0.000 1.064 24 E CA -0.686 55.768 56.400 0.089 0.000 0.886 24 E CB 1.391 31.120 29.700 0.049 0.000 1.036 24 E HN 0.688 nan 8.360 nan 0.000 0.413 25 A N 1.552 124.483 122.820 0.184 0.000 2.609 25 A HA 0.280 4.600 4.320 -0.000 0.000 0.291 25 A C 0.139 177.780 177.584 0.095 0.000 1.096 25 A CA -0.704 51.349 52.037 0.027 0.000 0.684 25 A CB 1.363 20.225 19.000 -0.230 0.000 1.282 25 A HN 0.449 nan 8.150 nan 0.000 0.412 26 V N 0.160 120.076 119.914 0.004 0.000 2.453 26 V HA 0.116 4.236 4.120 -0.000 0.000 0.247 26 V C 0.414 176.539 176.094 0.053 0.000 1.048 26 V CA 3.012 65.330 62.300 0.030 0.000 1.049 26 V CB -0.725 31.095 31.823 -0.006 0.000 0.672 26 V HN 1.097 nan 8.190 nan 0.000 0.457 27 D N -3.152 117.219 120.400 -0.049 0.000 2.677 27 D HA 0.491 5.131 4.640 -0.000 0.000 0.298 27 D C 0.460 176.556 176.300 -0.341 0.000 1.250 27 D CA 0.075 54.056 54.000 -0.032 0.000 0.888 27 D CB 0.969 41.761 40.800 -0.013 0.000 1.397 27 D HN 0.004 nan 8.370 nan 0.000 0.461 28 A N -0.097 122.615 122.820 -0.180 0.000 1.929 28 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 28 A C 2.104 179.539 177.584 -0.249 0.000 1.176 28 A CA 2.120 53.965 52.037 -0.320 0.000 0.628 28 A CB -1.270 17.646 19.000 -0.140 0.000 0.816 28 A HN 0.734 nan 8.150 nan 0.000 0.444 29 A N -0.567 122.147 122.820 -0.176 0.000 1.940 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 29 A C 2.297 179.754 177.584 -0.212 0.000 1.176 29 A CA 2.389 54.331 52.037 -0.157 0.000 0.631 29 A CB -1.227 17.708 19.000 -0.109 0.000 0.814 29 A HN 0.442 nan 8.150 nan 0.000 0.446 30 T N 0.272 114.681 114.554 -0.242 0.000 2.737 30 T HA 0.033 4.382 4.350 -0.000 0.000 0.265 30 T C 2.258 176.722 174.700 -0.392 0.000 1.038 30 T CA 1.513 63.454 62.100 -0.265 0.000 1.144 30 T CB -0.517 68.219 68.868 -0.220 0.000 0.866 30 T HN 0.595 nan 8.240 nan 0.000 0.434 31 A N 1.405 123.882 122.820 -0.571 0.000 1.933 31 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 31 A C 2.207 179.307 177.584 -0.806 0.000 1.175 31 A CA 1.782 53.338 52.037 -0.801 0.000 0.628 31 A CB -0.625 17.836 19.000 -0.899 0.000 0.814 31 A HN 0.590 nan 8.150 nan 0.000 0.444 32 E N 0.018 119.862 120.200 -0.593 0.000 2.153 32 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 32 E C 1.832 178.195 176.600 -0.396 0.000 0.988 32 E CA 1.285 57.307 56.400 -0.629 0.000 0.811 32 E CB -0.064 29.397 29.700 -0.398 0.000 0.746 32 E HN 0.674 nan 8.360 nan 0.000 0.466 33 K N -0.070 120.142 120.400 -0.314 0.000 2.057 33 K HA -0.098 4.221 4.320 -0.000 0.000 0.206 33 K C 2.182 178.685 176.600 -0.162 0.000 1.050 33 K CA 1.251 57.409 56.287 -0.216 0.000 0.935 33 K CB -0.022 32.372 32.500 -0.177 0.000 0.715 33 K HN 0.018 nan 8.250 nan 0.000 0.439 34 V N 1.226 121.009 119.914 -0.218 0.000 2.261 34 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 34 V C 2.055 178.230 176.094 0.136 0.000 1.047 34 V CA 1.727 63.959 62.300 -0.113 0.000 1.015 34 V CB -0.545 31.110 31.823 -0.279 0.000 0.642 34 V HN 0.241 nan 8.190 nan 0.000 0.446 35 F N 0.121 120.111 119.950 0.066 0.000 2.126 35 F HA -0.238 4.287 4.527 -0.004 0.000 0.299 35 F C 2.566 178.577 175.800 0.352 0.000 1.096 35 F CA 1.582 59.750 58.000 0.279 0.000 1.255 35 F CB -0.242 38.856 39.000 0.163 0.000 0.997 35 F HN 0.063 nan 8.300 nan 0.000 0.479 36 K N -0.072 120.497 120.400 0.280 0.000 2.097 36 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 36 K C 1.995 178.664 176.600 0.115 0.000 1.049 36 K CA 1.346 57.660 56.287 0.045 0.000 0.933 36 K CB -0.208 32.093 32.500 -0.331 0.000 0.717 36 K HN 0.055 nan 8.250 nan 0.000 0.442 37 Q N -0.145 119.718 119.800 0.105 0.000 2.050 37 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 37 Q C 1.828 177.945 176.000 0.196 0.000 0.980 37 Q CA 1.643 57.511 55.803 0.110 0.000 0.840 37 Q CB -0.426 28.355 28.738 0.071 0.000 0.898 37 Q HN 0.371 nan 8.270 nan 0.000 0.424 38 Y N 0.086 120.463 120.300 0.130 0.000 2.224 38 Y HA -0.147 4.405 4.550 0.003 0.000 0.289 38 Y C 1.867 177.813 175.900 0.077 0.000 1.146 38 Y CA 1.423 59.579 58.100 0.093 0.000 1.182 38 Y CB -0.823 37.721 38.460 0.140 0.000 0.983 38 Y HN 0.167 nan 8.280 nan 0.000 0.524 39 A N 0.414 123.315 122.820 0.136 0.000 1.841 39 A HA -0.229 4.090 4.320 -0.000 0.000 0.214 39 A C 2.277 179.860 177.584 -0.001 0.000 1.195 39 A CA 1.785 53.828 52.037 0.009 0.000 0.611 39 A CB -1.142 18.046 19.000 0.313 0.000 0.835 39 A HN 0.528 nan 8.150 nan 0.000 0.443 40 N N 0.610 119.354 118.700 0.074 0.000 2.061 40 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 40 N C 0.964 176.481 175.510 0.012 0.000 1.030 40 N CA 1.836 54.914 53.050 0.046 0.000 0.856 40 N CB -0.485 38.032 38.487 0.049 0.000 1.023 40 N HN 0.397 nan 8.380 nan 0.000 0.424 41 D N -0.397 120.014 120.400 0.018 0.000 2.351 41 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 41 D C 0.568 176.843 176.300 -0.042 0.000 0.968 41 D CA 0.687 54.691 54.000 0.006 0.000 0.899 41 D CB -0.250 40.579 40.800 0.047 0.000 0.907 41 D HN 0.458 nan 8.370 nan 0.000 0.514 42 N N -0.999 117.639 118.700 -0.103 0.000 2.200 42 N HA 0.170 4.910 4.740 -0.000 0.000 0.224 42 N C 0.590 176.028 175.510 -0.120 0.000 1.179 42 N CA 0.253 53.210 53.050 -0.155 0.000 0.877 42 N CB 1.751 40.038 38.487 -0.334 0.000 1.072 42 N HN 0.089 nan 8.380 nan 0.000 0.519 43 G N 0.780 109.538 108.800 -0.069 0.000 2.134 43 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 43 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 43 G C -0.258 174.622 174.900 -0.034 0.000 0.993 43 G CA -0.327 44.747 45.100 -0.043 0.000 0.669 43 G HN 0.124 nan 8.290 nan 0.000 0.519 44 V N 0.986 120.879 119.914 -0.035 0.000 2.334 44 V HA 0.579 4.699 4.120 -0.000 0.000 0.281 44 V C -0.241 175.890 176.094 0.063 0.000 1.016 44 V CA -0.374 61.920 62.300 -0.009 0.000 0.832 44 V CB 1.571 33.363 31.823 -0.052 0.000 0.999 44 V HN 0.369 nan 8.190 nan 0.000 0.439 45 D N 3.154 123.592 120.400 0.064 0.000 2.350 45 D HA 0.823 5.463 4.640 -0.000 0.000 0.245 45 D C 0.159 176.516 176.300 0.095 0.000 1.036 45 D CA 0.364 54.428 54.000 0.106 0.000 0.848 45 D CB 2.079 42.925 40.800 0.077 0.000 1.307 45 D HN 0.789 nan 8.370 nan 0.000 0.469 46 G N 1.593 110.491 108.800 0.163 0.000 2.321 46 G HA2 0.346 4.305 3.960 -0.000 0.000 0.296 46 G HA3 0.346 4.305 3.960 -0.000 0.000 0.296 46 G C -1.479 173.538 174.900 0.194 0.000 1.287 46 G CA -0.814 44.347 45.100 0.103 0.000 0.846 46 G HN 0.432 nan 8.290 nan 0.000 0.508 47 E N -0.647 119.618 120.200 0.107 0.000 2.175 47 E HA 0.609 4.959 4.350 -0.000 0.000 0.278 47 E C -1.260 175.450 176.600 0.184 0.000 0.969 47 E CA -0.411 56.101 56.400 0.187 0.000 0.796 47 E CB 0.972 30.732 29.700 0.101 0.000 1.104 47 E HN 0.406 nan 8.360 nan 0.000 0.395 48 W N 2.048 123.405 121.300 0.095 0.000 2.578 48 W HA 0.559 5.216 4.660 -0.005 0.000 0.346 48 W C -0.331 176.281 176.519 0.155 0.000 1.075 48 W CA -0.406 57.025 57.345 0.144 0.000 1.233 48 W CB 1.865 31.435 29.460 0.183 0.000 1.358 48 W HN 0.457 nan 8.180 nan 0.000 0.574 49 T N -0.769 114.026 114.554 0.402 0.000 2.956 49 T HA 0.493 4.843 4.350 -0.000 0.000 0.312 49 T C -1.808 173.088 174.700 0.326 0.000 1.151 49 T CA -0.773 61.501 62.100 0.290 0.000 1.024 49 T CB 1.522 70.474 68.868 0.140 0.000 1.140 49 T HN 0.406 nan 8.240 nan 0.000 0.473 50 Y N 1.436 121.791 120.300 0.092 0.000 2.468 50 Y HA 0.677 5.223 4.550 -0.008 0.000 0.342 50 Y C -0.813 175.026 175.900 -0.102 0.000 1.021 50 Y CA -0.957 57.069 58.100 -0.123 0.000 1.079 50 Y CB 1.757 40.116 38.460 -0.168 0.000 1.226 50 Y HN 1.116 nan 8.280 nan 0.000 0.460 51 A N 4.727 126.918 122.820 -1.048 0.000 2.409 51 A HA 0.238 4.558 4.320 -0.000 0.000 0.300 51 A C -0.071 176.950 177.584 -0.938 0.000 1.273 51 A CA -0.524 51.093 52.037 -0.700 0.000 0.774 51 A CB 0.518 19.296 19.000 -0.370 0.000 1.144 51 A HN 0.986 nan 8.150 nan 0.000 0.472 52 D N 3.098 123.087 120.400 -0.686 0.000 2.144 52 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 52 D C 2.007 178.193 176.300 -0.189 0.000 0.984 52 D CA 2.115 55.930 54.000 -0.308 0.000 0.834 52 D CB 0.213 41.034 40.800 0.034 0.000 0.955 52 D HN 0.609 nan 8.370 nan 0.000 0.465 53 A N -0.501 122.217 122.820 -0.170 0.000 1.908 53 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 53 A C 2.188 179.698 177.584 -0.123 0.000 1.181 53 A CA 2.435 54.405 52.037 -0.111 0.000 0.627 53 A CB -0.895 18.050 19.000 -0.091 0.000 0.818 53 A HN 0.427 nan 8.150 nan 0.000 0.445 54 T N -4.318 110.135 114.554 -0.168 0.000 3.092 54 T HA 0.317 4.667 4.350 -0.000 0.000 0.258 54 T C 0.425 175.036 174.700 -0.148 0.000 1.031 54 T CA 0.308 62.325 62.100 -0.139 0.000 0.925 54 T CB -0.208 68.588 68.868 -0.119 0.000 1.036 54 T HN 0.469 nan 8.240 nan 0.000 0.544 55 K N 1.231 121.514 120.400 -0.194 0.000 3.012 55 K HA -0.135 4.184 4.320 -0.000 0.000 0.259 55 K C -0.752 175.910 176.600 0.103 0.000 0.989 55 K CA 0.706 56.968 56.287 -0.041 0.000 0.728 55 K CB -2.099 30.267 32.500 -0.223 0.000 1.260 55 K HN 0.492 nan 8.250 nan 0.000 0.480 56 T N 0.538 115.003 114.554 -0.149 0.000 2.792 56 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 56 T C -0.288 174.356 174.700 -0.094 0.000 0.990 56 T CA -0.556 61.545 62.100 0.001 0.000 0.960 56 T CB 0.547 69.387 68.868 -0.046 0.000 0.939 56 T HN 0.061 nan 8.240 nan 0.000 0.439 57 F N 1.985 122.135 119.950 0.335 0.000 2.411 57 F HA 0.464 4.987 4.527 -0.007 0.000 0.350 57 F C 1.103 176.912 175.800 0.015 0.000 1.114 57 F CA -0.579 57.615 58.000 0.324 0.000 1.135 57 F CB 1.275 40.550 39.000 0.458 0.000 1.120 57 F HN 0.341 nan 8.300 nan 0.000 0.495 58 T N 3.543 118.171 114.554 0.123 0.000 2.812 58 T HA 0.594 4.943 4.350 -0.000 0.000 0.282 58 T C -0.830 173.769 174.700 -0.168 0.000 0.990 58 T CA -0.632 61.439 62.100 -0.048 0.000 0.960 58 T CB 1.428 70.281 68.868 -0.024 0.000 0.948 58 T HN 0.243 nan 8.240 nan 0.000 0.438 59 V N 2.932 122.650 119.914 -0.326 0.000 2.444 59 V HA 0.649 4.769 4.120 -0.000 0.000 0.294 59 V C 0.287 176.242 176.094 -0.232 0.000 1.022 59 V CA -0.742 61.284 62.300 -0.457 0.000 0.850 59 V CB 1.712 33.021 31.823 -0.856 0.000 0.992 59 V HN 0.910 nan 8.190 nan 0.000 0.426 60 T N 3.302 117.769 114.554 -0.146 0.000 2.940 60 T HA 0.835 5.185 4.350 -0.000 0.000 0.288 60 T C -0.832 173.836 174.700 -0.054 0.000 1.033 60 T CA 0.008 62.057 62.100 -0.084 0.000 1.033 60 T CB 1.707 70.546 68.868 -0.049 0.000 1.079 60 T HN 0.901 nan 8.240 nan 0.000 0.496 61 E N 0.000 120.176 120.200 -0.039 0.000 2.725 61 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 61 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 61 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440