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 1kyo_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.048 54.000 0.080 0.000 0.868 1 D CB 0.000 40.847 40.800 0.078 0.000 0.688 2 I N 1.720 122.311 120.570 0.036 0.000 2.836 2 I HA 0.251 4.421 4.170 0.000 0.000 0.285 2 I C 0.863 177.005 176.117 0.041 0.000 1.174 2 I CA 0.156 61.435 61.300 -0.034 0.000 1.405 2 I CB 0.404 38.253 38.000 -0.251 0.000 1.385 2 I HN 0.292 nan 8.210 nan 0.000 0.594 3 E N 4.704 124.923 120.200 0.031 0.000 2.292 3 E HA 0.653 5.003 4.350 0.000 0.000 0.272 3 E C -1.730 174.912 176.600 0.069 0.000 0.881 3 E CA -0.921 55.526 56.400 0.079 0.000 0.754 3 E CB 1.399 31.147 29.700 0.081 0.000 1.201 3 E HN 0.239 nan 8.360 nan 0.000 0.425 4 L N 1.906 123.189 121.223 0.100 0.000 2.379 4 L HA 0.420 4.760 4.340 0.000 0.000 0.269 4 L C 0.059 176.984 176.870 0.091 0.000 1.084 4 L CA -0.177 54.717 54.840 0.089 0.000 0.802 4 L CB 1.730 43.843 42.059 0.089 0.000 1.175 4 L HN 0.694 nan 8.230 nan 0.000 0.448 5 T N 1.664 116.267 114.554 0.082 0.000 3.060 5 T HA 0.301 4.651 4.350 0.000 0.000 0.367 5 T C -0.254 174.499 174.700 0.087 0.000 1.229 5 T CA -0.592 61.554 62.100 0.077 0.000 1.104 5 T CB 0.326 69.230 68.868 0.060 0.000 1.083 5 T HN 0.426 nan 8.240 nan 0.000 0.524 6 Q N 1.880 121.735 119.800 0.092 0.000 2.332 6 Q HA 0.460 4.800 4.340 0.000 0.000 0.263 6 Q C 0.094 176.144 176.000 0.083 0.000 0.979 6 Q CA 0.079 55.945 55.803 0.105 0.000 0.885 6 Q CB 0.967 29.764 28.738 0.098 0.000 1.218 6 Q HN 0.605 nan 8.270 nan 0.000 0.405 7 T N 2.849 117.459 114.554 0.093 0.000 3.225 7 T HA 0.316 4.666 4.350 0.000 0.000 0.356 7 T C -2.821 171.916 174.700 0.060 0.000 1.460 7 T CA -1.292 60.845 62.100 0.062 0.000 1.126 7 T CB 1.443 70.341 68.868 0.050 0.000 1.321 7 T HN 0.323 nan 8.240 nan 0.000 0.478 8 P HA 0.339 nan 4.420 nan 0.000 0.271 8 P C -0.383 176.931 177.300 0.023 0.000 1.216 8 P CA -0.272 62.840 63.100 0.021 0.000 0.771 8 P CB 0.796 32.498 31.700 0.003 0.000 0.864 9 V N 2.745 122.671 119.914 0.020 0.000 2.607 9 V HA 0.045 4.165 4.120 0.000 0.000 0.289 9 V C 0.939 177.038 176.094 0.009 0.000 1.053 9 V CA -0.133 62.176 62.300 0.015 0.000 0.996 9 V CB 0.464 32.297 31.823 0.016 0.000 0.995 9 V HN 0.753 nan 8.190 nan 0.000 0.476 10 S N 3.013 118.717 115.700 0.006 0.000 3.280 10 S HA -0.183 4.287 4.470 0.000 0.000 0.349 10 S C -0.348 174.257 174.600 0.008 0.000 0.936 10 S CA 0.331 58.537 58.200 0.010 0.000 1.301 10 S CB -1.170 62.038 63.200 0.012 0.000 0.907 10 S HN 0.570 nan 8.310 nan 0.000 0.516 11 L N 0.725 121.949 121.223 0.001 0.000 2.416 11 L HA 0.914 5.255 4.340 0.000 0.000 0.263 11 L C 0.234 177.099 176.870 -0.007 0.000 1.065 11 L CA 0.205 55.040 54.840 -0.007 0.000 0.798 11 L CB 1.138 43.186 42.059 -0.019 0.000 1.267 11 L HN 0.447 nan 8.230 nan 0.000 0.467 12 A N 0.397 123.210 122.820 -0.012 0.000 2.532 12 A HA 1.023 5.343 4.320 0.000 0.000 0.290 12 A C -1.251 176.320 177.584 -0.021 0.000 1.143 12 A CA 0.049 52.080 52.037 -0.010 0.000 0.728 12 A CB 1.360 20.359 19.000 -0.001 0.000 1.317 12 A HN 1.341 nan 8.150 nan 0.000 0.414 13 A N -0.727 122.081 122.820 -0.020 0.000 2.588 13 A HA 0.833 5.153 4.320 0.000 0.000 0.309 13 A C 0.099 177.672 177.584 -0.019 0.000 1.173 13 A CA 0.316 52.337 52.037 -0.027 0.000 0.631 13 A CB -0.043 18.930 19.000 -0.045 0.000 1.364 13 A HN 1.205 nan 8.150 nan 0.000 0.526 14 S N -1.337 114.350 115.700 -0.022 0.000 2.495 14 S HA 0.537 5.007 4.470 0.000 0.000 0.273 14 S C -0.154 174.438 174.600 -0.013 0.000 1.156 14 S CA -0.110 58.081 58.200 -0.015 0.000 1.032 14 S CB -0.037 63.153 63.200 -0.017 0.000 1.160 14 S HN 0.565 nan 8.310 nan 0.000 0.489 15 L N 1.346 122.563 121.223 -0.010 0.000 3.084 15 L HA 0.558 4.898 4.340 0.000 0.000 0.238 15 L C 0.662 177.526 176.870 -0.010 0.000 1.327 15 L CA 0.062 54.899 54.840 -0.005 0.000 1.094 15 L CB 0.041 42.101 42.059 0.001 0.000 1.477 15 L HN 0.780 nan 8.230 nan 0.000 0.514 16 G N -0.014 108.774 108.800 -0.021 0.000 2.906 16 G HA2 0.227 4.188 3.960 0.000 0.000 0.235 16 G HA3 0.227 4.188 3.960 0.000 0.000 0.235 16 G C -1.378 173.500 174.900 -0.037 0.000 3.666 16 G CA -0.600 44.485 45.100 -0.026 0.000 0.647 16 G HN 0.239 nan 8.290 nan 0.000 0.417 17 D N -0.305 120.063 120.400 -0.053 0.000 2.706 17 D HA 0.451 5.091 4.640 0.000 0.000 0.225 17 D C 0.174 176.421 176.300 -0.088 0.000 1.241 17 D CA -1.076 52.887 54.000 -0.061 0.000 0.784 17 D CB 0.979 41.749 40.800 -0.050 0.000 1.521 17 D HN 0.439 nan 8.370 nan 0.000 0.461 18 R N -0.165 120.277 120.500 -0.095 0.000 2.623 18 R HA 0.555 4.895 4.340 0.000 0.000 0.271 18 R C -0.301 175.921 176.300 -0.131 0.000 1.043 18 R CA -0.657 55.367 56.100 -0.126 0.000 1.083 18 R CB 0.431 30.662 30.300 -0.116 0.000 0.974 18 R HN 0.310 nan 8.270 nan 0.000 0.436 19 V N 0.895 120.706 119.914 -0.173 0.000 3.126 19 V HA 0.719 4.839 4.120 0.000 0.000 0.314 19 V C -1.086 174.894 176.094 -0.189 0.000 1.138 19 V CA -0.527 61.670 62.300 -0.170 0.000 1.034 19 V CB 2.938 34.642 31.823 -0.198 0.000 1.075 19 V HN 0.976 nan 8.190 nan 0.000 0.442 20 T N 5.279 119.737 114.554 -0.160 0.000 3.187 20 T HA 0.508 4.858 4.350 0.000 0.000 0.328 20 T C -0.531 174.099 174.700 -0.118 0.000 0.951 20 T CA -0.087 61.921 62.100 -0.152 0.000 1.049 20 T CB 0.430 69.234 68.868 -0.107 0.000 1.015 20 T HN 0.510 nan 8.240 nan 0.000 0.461 21 I N 2.179 122.657 120.570 -0.153 0.000 3.078 21 I HA 0.725 4.895 4.170 0.000 0.000 0.318 21 I C 0.491 176.649 176.117 0.069 0.000 1.016 21 I CA -0.645 60.630 61.300 -0.041 0.000 1.130 21 I CB 1.353 39.330 38.000 -0.038 0.000 1.397 21 I HN 0.694 nan 8.210 nan 0.000 0.570 22 S N 1.343 117.194 115.700 0.251 0.000 2.548 22 S HA 0.482 4.952 4.470 0.000 0.000 0.278 22 S C -1.258 173.554 174.600 0.353 0.000 1.150 22 S CA -0.976 57.431 58.200 0.345 0.000 0.907 22 S CB 0.885 64.186 63.200 0.169 0.000 1.108 22 S HN 0.614 nan 8.310 nan 0.000 0.459 23 c N 2.067 120.903 118.600 0.393 0.000 2.435 23 c HA 0.880 5.450 4.570 0.000 0.000 0.333 23 c C 0.200 174.410 174.090 0.201 0.000 1.202 23 c CA -0.635 55.830 56.329 0.226 0.000 1.830 23 c CB 1.259 43.815 42.510 0.077 0.000 2.326 23 c HN 1.004 nan 8.230 nan 0.000 0.507 24 R N 1.252 121.830 120.500 0.130 0.000 2.514 24 R HA 0.629 4.969 4.340 0.000 0.000 0.296 24 R C -0.704 175.639 176.300 0.071 0.000 1.012 24 R CA -0.085 56.067 56.100 0.086 0.000 0.897 24 R CB 1.280 31.610 30.300 0.050 0.000 1.184 24 R HN 0.931 nan 8.270 nan 0.000 0.440 25 A N 1.835 124.693 122.820 0.064 0.000 2.302 25 A HA 0.297 4.618 4.320 0.000 0.000 0.285 25 A C 0.964 178.547 177.584 -0.001 0.000 1.105 25 A CA -0.179 51.874 52.037 0.026 0.000 0.816 25 A CB 1.108 20.120 19.000 0.020 0.000 1.067 25 A HN 0.933 nan 8.150 nan 0.000 0.489 26 S N 0.622 116.311 115.700 -0.019 0.000 2.425 26 S HA 0.003 4.473 4.470 0.000 0.000 0.225 26 S C 0.956 175.538 174.600 -0.030 0.000 1.024 26 S CA 0.976 59.166 58.200 -0.017 0.000 0.951 26 S CB -0.184 63.009 63.200 -0.012 0.000 0.796 26 S HN 0.822 nan 8.310 nan 0.000 0.498 27 Q N 0.498 120.265 119.800 -0.056 0.000 2.934 27 Q HA 0.434 4.774 4.340 0.000 0.000 0.219 27 Q C -1.733 174.236 176.000 -0.053 0.000 1.024 27 Q CA -0.766 55.002 55.803 -0.059 0.000 0.928 27 Q CB 1.150 29.836 28.738 -0.086 0.000 1.594 27 Q HN 0.286 nan 8.270 nan 0.000 0.485 28 D N 0.033 120.404 120.400 -0.049 0.000 2.278 28 D HA 0.271 4.911 4.640 0.000 0.000 0.245 28 D C 0.020 176.304 176.300 -0.027 0.000 1.052 28 D CA -0.402 53.585 54.000 -0.021 0.000 0.834 28 D CB 0.979 41.774 40.800 -0.007 0.000 1.194 28 D HN 0.516 nan 8.370 nan 0.000 0.481 29 I N 0.347 120.932 120.570 0.024 0.000 3.974 29 I HA 0.329 4.499 4.170 0.000 0.000 0.334 29 I C 0.775 176.996 176.117 0.173 0.000 1.437 29 I CA -0.590 60.728 61.300 0.031 0.000 1.113 29 I CB -0.281 37.711 38.000 -0.013 0.000 1.063 29 I HN 0.283 nan 8.210 nan 0.000 0.400 30 N N 2.892 121.691 118.700 0.166 0.000 2.635 30 N HA -0.314 4.426 4.740 0.000 0.000 0.174 30 N C 0.531 176.101 175.510 0.101 0.000 0.435 30 N CA 2.428 55.583 53.050 0.174 0.000 1.657 30 N CB -1.047 37.643 38.487 0.339 0.000 1.371 30 N HN 0.548 nan 8.380 nan 0.000 0.396 31 N N -0.324 118.316 118.700 -0.099 0.000 2.036 31 N HA 0.161 4.901 4.740 0.000 0.000 0.228 31 N C -0.668 174.432 175.510 -0.683 0.000 1.368 31 N CA -0.007 52.767 53.050 -0.460 0.000 0.846 31 N CB 0.407 38.343 38.487 -0.919 0.000 1.145 31 N HN 0.183 nan 8.380 nan 0.000 0.502 32 F N 2.070 121.745 119.950 -0.459 0.000 2.670 32 F HA 0.159 4.686 4.527 0.000 0.000 0.345 32 F C 0.336 175.718 175.800 -0.696 0.000 1.303 32 F CA 0.082 57.712 58.000 -0.618 0.000 1.172 32 F CB -0.189 38.338 39.000 -0.788 0.000 1.602 32 F HN -0.058 nan 8.300 nan 0.000 0.679 33 L N 2.812 123.791 121.223 -0.407 0.000 2.476 33 L HA 0.451 4.792 4.340 0.000 0.000 0.269 33 L C -1.012 175.716 176.870 -0.236 0.000 0.965 33 L CA -0.344 54.239 54.840 -0.428 0.000 0.845 33 L CB 1.422 42.948 42.059 -0.887 0.000 1.259 33 L HN 0.284 nan 8.230 nan 0.000 0.403 34 N N 2.988 121.571 118.700 -0.196 0.000 2.459 34 N HA 0.634 5.374 4.740 0.000 0.000 0.288 34 N C -1.877 173.420 175.510 -0.356 0.000 1.186 34 N CA -0.516 52.427 53.050 -0.178 0.000 0.917 34 N CB 1.179 39.517 38.487 -0.249 0.000 1.219 34 N HN 0.400 nan 8.380 nan 0.000 0.525 35 W N 1.041 122.221 121.300 -0.200 0.000 2.647 35 W HA 0.401 5.061 4.660 0.000 0.000 0.328 35 W C -1.217 175.219 176.519 -0.137 0.000 1.018 35 W CA -0.498 56.837 57.345 -0.016 0.000 1.245 35 W CB 0.676 30.200 29.460 0.107 0.000 1.356 35 W HN 0.405 nan 8.180 nan 0.000 0.443 36 Y N 1.381 121.915 120.300 0.390 0.000 2.457 36 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 36 Y C 0.213 176.231 175.900 0.197 0.000 1.119 36 Y CA -1.151 57.095 58.100 0.243 0.000 1.143 36 Y CB 1.788 40.369 38.460 0.202 0.000 1.230 36 Y HN 0.256 nan 8.280 nan 0.000 0.469 37 Q N 2.702 122.601 119.800 0.165 0.000 2.327 37 Q HA 0.213 4.553 4.340 0.000 0.000 0.270 37 Q C -1.414 174.567 176.000 -0.031 0.000 1.022 37 Q CA -0.795 54.922 55.803 -0.142 0.000 0.773 37 Q CB 1.593 30.131 28.738 -0.333 0.000 1.251 37 Q HN 0.731 nan 8.270 nan 0.000 0.457 38 Q N 4.902 124.718 119.800 0.026 0.000 2.398 38 Q HA 0.226 4.566 4.340 0.000 0.000 0.251 38 Q C -0.776 175.243 176.000 0.031 0.000 0.999 38 Q CA -0.478 55.364 55.803 0.065 0.000 0.874 38 Q CB 0.860 29.711 28.738 0.189 0.000 1.215 38 Q HN 0.479 nan 8.270 nan 0.000 0.470 39 K N 3.848 124.254 120.400 0.011 0.000 2.230 39 K HA 0.068 4.388 4.320 0.000 0.000 0.253 39 K C -1.790 174.832 176.600 0.037 0.000 1.008 39 K CA -1.336 54.964 56.287 0.021 0.000 0.910 39 K CB 0.273 32.782 32.500 0.015 0.000 0.994 39 K HN 0.440 nan 8.250 nan 0.000 0.495 40 P HA -0.183 nan 4.420 nan 0.000 0.215 40 P C 0.649 177.967 177.300 0.030 0.000 1.153 40 P CA 1.404 64.529 63.100 0.042 0.000 0.853 40 P CB 0.071 31.796 31.700 0.042 0.000 0.788 41 D N -1.795 118.619 120.400 0.023 0.000 2.263 41 D HA -0.082 4.558 4.640 0.000 0.000 0.208 41 D C 1.418 177.723 176.300 0.008 0.000 0.971 41 D CA 1.524 55.533 54.000 0.015 0.000 0.867 41 D CB -0.499 40.309 40.800 0.013 0.000 0.929 41 D HN 0.318 nan 8.370 nan 0.000 0.492 42 G N -0.146 108.658 108.800 0.008 0.000 2.227 42 G HA2 -0.194 3.766 3.960 0.000 0.000 0.168 42 G HA3 -0.194 3.766 3.960 0.000 0.000 0.168 42 G C 0.288 175.178 174.900 -0.017 0.000 1.006 42 G CA 0.054 45.151 45.100 -0.005 0.000 0.684 42 G HN 0.367 nan 8.290 nan 0.000 0.489 43 T N 1.230 115.779 114.554 -0.009 0.000 2.884 43 T HA 0.535 4.885 4.350 0.000 0.000 0.298 43 T C 0.127 174.816 174.700 -0.019 0.000 0.998 43 T CA 0.361 62.452 62.100 -0.015 0.000 1.124 43 T CB 1.903 70.767 68.868 -0.005 0.000 0.931 43 T HN 0.582 nan 8.240 nan 0.000 0.531 44 I N 3.227 123.779 120.570 -0.030 0.000 2.411 44 I HA 0.432 4.602 4.170 0.000 0.000 0.284 44 I C -0.409 175.713 176.117 0.008 0.000 1.012 44 I CA -0.700 60.583 61.300 -0.028 0.000 1.119 44 I CB 0.639 38.576 38.000 -0.106 0.000 1.261 44 I HN 0.465 nan 8.210 nan 0.000 0.448 45 K N 5.831 126.252 120.400 0.035 0.000 2.211 45 K HA 0.527 4.848 4.320 0.000 0.000 0.237 45 K C -1.279 175.369 176.600 0.080 0.000 1.002 45 K CA -0.981 55.321 56.287 0.025 0.000 0.885 45 K CB 2.096 34.584 32.500 -0.019 0.000 1.136 45 K HN 0.393 nan 8.250 nan 0.000 0.448 46 L N 2.147 123.318 121.223 -0.086 0.000 2.295 46 L HA 0.280 4.620 4.340 0.000 0.000 0.285 46 L C -0.167 176.595 176.870 -0.180 0.000 1.035 46 L CA 0.262 54.966 54.840 -0.226 0.000 0.806 46 L CB 0.862 42.607 42.059 -0.524 0.000 1.214 46 L HN 0.699 nan 8.230 nan 0.000 0.426 47 L N 4.577 125.738 121.223 -0.103 0.000 2.515 47 L HA 0.383 4.723 4.340 0.000 0.000 0.202 47 L C -0.263 176.649 176.870 0.071 0.000 1.056 47 L CA 0.066 54.880 54.840 -0.044 0.000 0.847 47 L CB 0.395 42.428 42.059 -0.043 0.000 1.131 47 L HN 0.409 nan 8.230 nan 0.000 0.484 48 I N -0.534 120.113 120.570 0.129 0.000 2.802 48 I HA 0.309 4.479 4.170 0.000 0.000 0.298 48 I C -1.313 174.932 176.117 0.214 0.000 1.176 48 I CA -0.652 60.757 61.300 0.181 0.000 1.025 48 I CB 1.994 40.129 38.000 0.224 0.000 1.243 48 I HN -0.011 nan 8.210 nan 0.000 0.424 49 Y N 2.470 122.807 120.300 0.061 0.000 2.553 49 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 49 Y C -0.159 175.822 175.900 0.135 0.000 1.019 49 Y CA -2.134 55.994 58.100 0.047 0.000 1.032 49 Y CB 0.563 39.028 38.460 0.009 0.000 1.284 49 Y HN 0.567 nan 8.280 nan 0.000 0.466 50 Y N 2.789 123.122 120.300 0.055 0.000 2.988 50 Y HA -0.331 4.219 4.550 0.000 0.000 0.193 50 Y C 0.923 176.737 175.900 -0.144 0.000 1.388 50 Y CA 1.735 59.772 58.100 -0.104 0.000 0.904 50 Y CB -1.438 36.946 38.460 -0.127 0.000 1.297 50 Y HN 1.121 nan 8.280 nan 0.000 0.432 51 T N -1.380 113.051 114.554 -0.205 0.000 12.724 51 T HA -0.383 3.967 4.350 0.000 0.000 0.418 51 T C 1.089 175.795 174.700 0.011 0.000 1.446 51 T CA 2.211 64.238 62.100 -0.121 0.000 2.382 51 T CB -1.508 67.230 68.868 -0.217 0.000 2.829 51 T HN 0.584 nan 8.240 nan 0.000 0.744 52 S N -0.066 115.611 115.700 -0.038 0.000 2.619 52 S HA 0.312 4.782 4.470 0.000 0.000 0.238 52 S C 0.535 175.069 174.600 -0.111 0.000 1.068 52 S CA -0.420 57.758 58.200 -0.036 0.000 0.926 52 S CB 0.472 63.659 63.200 -0.023 0.000 0.864 52 S HN 0.343 nan 8.310 nan 0.000 0.493 53 R N 2.160 122.504 120.500 -0.260 0.000 2.473 53 R HA 0.228 4.568 4.340 0.000 0.000 0.315 53 R C -0.942 175.069 176.300 -0.481 0.000 0.972 53 R CA 0.038 55.804 56.100 -0.557 0.000 1.047 53 R CB -0.601 28.962 30.300 -1.227 0.000 0.932 53 R HN 0.132 nan 8.270 nan 0.000 0.411 54 L N 3.661 124.774 121.223 -0.183 0.000 2.349 54 L HA 0.202 4.542 4.340 0.000 0.000 0.275 54 L C 0.998 177.992 176.870 0.207 0.000 1.115 54 L CA 0.279 55.132 54.840 0.021 0.000 0.820 54 L CB 0.558 42.634 42.059 0.028 0.000 1.135 54 L HN 0.530 nan 8.230 nan 0.000 0.445 55 H N 2.427 121.618 119.070 0.201 0.000 2.534 55 H HA 0.487 5.043 4.556 0.000 0.000 0.364 55 H C -0.485 174.893 175.328 0.084 0.000 1.328 55 H CA -0.564 55.616 56.048 0.220 0.000 1.415 55 H CB 1.412 31.246 29.762 0.120 0.000 1.573 55 H HN 0.704 nan 8.280 nan 0.000 0.601 56 A N 0.358 122.834 122.820 -0.574 0.000 2.454 56 A HA 0.380 4.700 4.320 0.000 0.000 0.260 56 A C 1.287 178.828 177.584 -0.073 0.000 1.106 56 A CA 0.552 52.412 52.037 -0.295 0.000 0.780 56 A CB -0.653 18.125 19.000 -0.371 0.000 1.044 56 A HN 1.060 nan 8.150 nan 0.000 0.498 57 G N 0.860 109.645 108.800 -0.025 0.000 2.194 57 G HA2 -0.108 3.853 3.960 0.000 0.000 0.236 57 G HA3 -0.108 3.853 3.960 0.000 0.000 0.236 57 G C 0.461 175.361 174.900 -0.001 0.000 0.987 57 G CA 0.377 45.481 45.100 0.007 0.000 0.635 57 G HN 2.262 nan 8.290 nan 0.000 0.520 58 V N -0.356 119.550 119.914 -0.013 0.000 2.455 58 V HA 0.677 4.797 4.120 0.000 0.000 0.273 58 V C -1.281 174.791 176.094 -0.035 0.000 1.045 58 V CA -2.248 59.986 62.300 -0.111 0.000 0.976 58 V CB 0.697 32.411 31.823 -0.182 0.000 0.993 58 V HN 0.098 nan 8.190 nan 0.000 0.475 59 P HA 0.081 nan 4.420 nan 0.000 0.265 59 P C 1.136 178.554 177.300 0.198 0.000 1.187 59 P CA 0.618 63.805 63.100 0.145 0.000 0.766 59 P CB 0.631 32.480 31.700 0.250 0.000 0.820 60 S N 3.123 118.900 115.700 0.129 0.000 2.440 60 S HA -0.220 4.250 4.470 0.000 0.000 0.238 60 S C 1.298 175.971 174.600 0.120 0.000 1.010 60 S CA 0.732 58.995 58.200 0.105 0.000 0.972 60 S CB -0.701 62.535 63.200 0.059 0.000 0.774 60 S HN 0.597 nan 8.310 nan 0.000 0.501 61 R N 0.021 120.607 120.500 0.143 0.000 2.343 61 R HA 0.214 4.554 4.340 0.000 0.000 0.202 61 R C -0.734 175.564 176.300 -0.003 0.000 1.023 61 R CA 0.142 56.275 56.100 0.056 0.000 1.084 61 R CB -0.685 29.625 30.300 0.016 0.000 0.956 61 R HN 0.382 nan 8.270 nan 0.000 0.478 62 F N 1.166 121.108 119.950 -0.013 0.000 2.361 62 F HA 0.315 4.842 4.527 0.000 0.000 0.364 62 F C 0.333 176.102 175.800 -0.051 0.000 1.117 62 F CA -0.489 57.494 58.000 -0.028 0.000 1.071 62 F CB 1.754 40.759 39.000 0.008 0.000 1.188 62 F HN -0.040 nan 8.300 nan 0.000 0.464 63 S N 1.500 117.208 115.700 0.014 0.000 2.590 63 S HA 0.932 5.402 4.470 0.000 0.000 0.282 63 S C -0.042 174.527 174.600 -0.051 0.000 1.136 63 S CA -0.600 57.588 58.200 -0.019 0.000 1.030 63 S CB 1.620 64.782 63.200 -0.064 0.000 1.195 63 S HN 0.864 nan 8.310 nan 0.000 0.506 64 G N -0.007 108.756 108.800 -0.061 0.000 2.433 64 G HA2 0.489 4.449 3.960 0.000 0.000 0.306 64 G HA3 0.489 4.449 3.960 0.000 0.000 0.306 64 G C -0.970 173.933 174.900 0.005 0.000 1.627 64 G CA -0.114 44.946 45.100 -0.066 0.000 0.893 64 G HN 0.966 nan 8.290 nan 0.000 0.648 65 S N -0.118 115.616 115.700 0.057 0.000 2.843 65 S HA 1.024 5.494 4.470 0.000 0.000 0.301 65 S C 0.501 175.199 174.600 0.162 0.000 1.206 65 S CA 0.163 58.409 58.200 0.077 0.000 0.875 65 S CB 1.240 64.450 63.200 0.017 0.000 1.248 65 S HN 2.866 nan 8.310 nan 0.000 0.555 66 G N 0.055 108.895 108.800 0.067 0.000 2.660 66 G HA2 0.402 4.362 3.960 0.000 0.000 0.247 66 G HA3 0.402 4.362 3.960 0.000 0.000 0.247 66 G C -0.279 174.602 174.900 -0.031 0.000 1.328 66 G CA 0.272 45.355 45.100 -0.028 0.000 0.884 66 G HN 2.482 nan 8.290 nan 0.000 0.531 67 S N -2.328 113.186 115.700 -0.309 0.000 2.643 67 S HA 0.807 5.277 4.470 0.000 0.000 0.266 67 S C 1.501 175.899 174.600 -0.335 0.000 1.130 67 S CA 0.679 58.784 58.200 -0.158 0.000 0.817 67 S CB 1.029 64.200 63.200 -0.049 0.000 1.107 67 S HN 3.177 nan 8.310 nan 0.000 0.471 68 G N 1.249 110.008 108.800 -0.069 0.000 4.862 68 G HA2 -0.354 3.606 3.960 0.000 0.000 0.344 68 G HA3 -0.354 3.606 3.960 0.000 0.000 0.344 68 G C 0.862 175.728 174.900 -0.057 0.000 1.365 68 G CA 1.597 46.666 45.100 -0.051 0.000 1.066 68 G HN 1.787 nan 8.290 nan 0.000 0.808 69 T N 0.569 114.993 114.554 -0.216 0.000 2.993 69 T HA 0.330 4.680 4.350 0.000 0.000 0.260 69 T C -0.517 174.024 174.700 -0.265 0.000 0.939 69 T CA 0.698 62.716 62.100 -0.137 0.000 0.886 69 T CB 0.582 69.411 68.868 -0.065 0.000 1.209 69 T HN 0.464 nan 8.240 nan 0.000 0.518 70 D N 0.948 121.049 120.400 -0.498 0.000 2.344 70 D HA 0.578 5.218 4.640 0.000 0.000 0.239 70 D C -0.948 174.952 176.300 -0.666 0.000 1.064 70 D CA -0.305 53.461 54.000 -0.389 0.000 0.829 70 D CB 1.264 41.941 40.800 -0.205 0.000 1.129 70 D HN 0.244 nan 8.370 nan 0.000 0.506 71 Y N 0.227 120.596 120.300 0.115 0.000 2.833 71 Y HA 0.759 5.309 4.550 0.000 0.000 0.319 71 Y C 0.274 176.319 175.900 0.241 0.000 1.254 71 Y CA -1.031 57.185 58.100 0.194 0.000 1.138 71 Y CB 1.966 40.594 38.460 0.279 0.000 1.352 71 Y HN 0.307 nan 8.280 nan 0.000 0.546 72 S N 0.631 116.615 115.700 0.474 0.000 2.558 72 S HA 0.475 4.945 4.470 0.000 0.000 0.277 72 S C -2.676 171.717 174.600 -0.343 0.000 1.143 72 S CA -0.702 57.566 58.200 0.113 0.000 0.865 72 S CB 1.226 64.434 63.200 0.013 0.000 1.102 72 S HN 0.579 nan 8.310 nan 0.000 0.454 73 L N 4.756 125.553 121.223 -0.711 0.000 2.388 73 L HA 0.545 4.885 4.340 0.000 0.000 0.267 73 L C -0.236 176.334 176.870 -0.500 0.000 0.995 73 L CA 0.048 54.324 54.840 -0.941 0.000 0.864 73 L CB 0.630 41.752 42.059 -1.562 0.000 1.216 73 L HN 0.909 nan 8.230 nan 0.000 0.430 74 T N 4.986 119.329 114.554 -0.352 0.000 2.862 74 T HA 0.719 5.069 4.350 0.000 0.000 0.276 74 T C 0.219 174.692 174.700 -0.378 0.000 0.974 74 T CA -0.311 61.614 62.100 -0.291 0.000 0.966 74 T CB 1.995 70.745 68.868 -0.197 0.000 1.072 74 T HN 0.483 nan 8.240 nan 0.000 0.538 75 I N -0.457 119.894 120.570 -0.364 0.000 3.093 75 I HA 0.297 4.467 4.170 0.000 0.000 0.308 75 I C 0.747 176.692 176.117 -0.286 0.000 1.303 75 I CA -0.650 60.368 61.300 -0.469 0.000 0.975 75 I CB 2.381 40.056 38.000 -0.541 0.000 1.286 75 I HN 0.659 nan 8.210 nan 0.000 0.459 76 S N 2.115 117.664 115.700 -0.252 0.000 2.620 76 S HA 0.207 4.677 4.470 0.000 0.000 0.234 76 S C -0.018 174.511 174.600 -0.119 0.000 1.064 76 S CA 0.447 58.559 58.200 -0.147 0.000 0.920 76 S CB 0.123 63.262 63.200 -0.101 0.000 0.826 76 S HN 0.812 nan 8.310 nan 0.000 0.557 77 N N 0.516 119.146 118.700 -0.115 0.000 2.549 77 N HA 0.338 5.078 4.740 0.000 0.000 0.290 77 N C -0.681 174.788 175.510 -0.068 0.000 1.122 77 N CA -0.495 52.510 53.050 -0.076 0.000 0.885 77 N CB 0.910 39.372 38.487 -0.041 0.000 1.455 77 N HN -0.008 nan 8.380 nan 0.000 0.521 78 L N 0.293 121.474 121.223 -0.070 0.000 2.721 78 L HA -0.000 4.340 4.340 0.000 0.000 0.241 78 L C 0.832 177.708 176.870 0.010 0.000 1.168 78 L CA 1.053 55.871 54.840 -0.038 0.000 0.866 78 L CB -1.060 40.974 42.059 -0.042 0.000 0.996 78 L HN 0.748 nan 8.230 nan 0.000 0.451 79 E N 1.219 121.424 120.200 0.008 0.000 2.129 79 E HA 0.102 4.452 4.350 0.000 0.000 0.283 79 E C -1.682 174.944 176.600 0.043 0.000 1.080 79 E CA -1.104 55.310 56.400 0.023 0.000 0.867 79 E CB 1.009 30.716 29.700 0.012 0.000 1.056 79 E HN 0.054 nan 8.360 nan 0.000 0.404 80 P HA 0.006 nan 4.420 nan 0.000 0.247 80 P C 0.559 177.903 177.300 0.074 0.000 1.024 80 P CA 0.104 63.236 63.100 0.053 0.000 1.158 80 P CB 0.181 31.906 31.700 0.043 0.000 0.992 81 E N 1.041 121.292 120.200 0.086 0.000 2.527 81 E HA -0.132 4.218 4.350 0.000 0.000 0.204 81 E C 0.005 176.694 176.600 0.149 0.000 1.132 81 E CA 0.637 57.097 56.400 0.100 0.000 0.905 81 E CB -1.064 28.688 29.700 0.086 0.000 0.875 81 E HN 0.171 nan 8.360 nan 0.000 0.548 82 D N 1.375 121.881 120.400 0.176 0.000 2.310 82 D HA -0.026 4.614 4.640 0.000 0.000 0.212 82 D C 0.916 177.396 176.300 0.300 0.000 0.965 82 D CA 0.440 54.607 54.000 0.278 0.000 0.879 82 D CB -0.306 40.610 40.800 0.194 0.000 0.921 82 D HN 0.538 nan 8.370 nan 0.000 0.510 83 I N -0.869 119.815 120.570 0.189 0.000 2.691 83 I HA 0.352 4.522 4.170 0.000 0.000 0.288 83 I C 0.298 176.526 176.117 0.184 0.000 1.143 83 I CA -0.302 61.100 61.300 0.171 0.000 1.364 83 I CB -0.420 37.642 38.000 0.103 0.000 1.435 83 I HN -0.176 nan 8.210 nan 0.000 0.551 84 A N 4.529 127.512 122.820 0.270 0.000 2.483 84 A HA 0.732 5.052 4.320 0.000 0.000 0.306 84 A C -0.429 177.304 177.584 0.249 0.000 1.137 84 A CA -0.722 51.420 52.037 0.175 0.000 0.626 84 A CB 1.015 20.031 19.000 0.028 0.000 1.352 84 A HN 0.534 nan 8.150 nan 0.000 0.508 85 T N 1.160 115.794 114.554 0.134 0.000 2.767 85 T HA 0.577 4.927 4.350 0.000 0.000 0.284 85 T C -1.476 173.315 174.700 0.152 0.000 0.973 85 T CA 0.356 62.557 62.100 0.168 0.000 0.996 85 T CB 0.102 69.064 68.868 0.155 0.000 0.927 85 T HN 0.332 nan 8.240 nan 0.000 0.456 86 Y N 2.787 123.140 120.300 0.089 0.000 2.402 86 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 86 Y C -0.075 175.961 175.900 0.227 0.000 0.960 86 Y CA -1.557 56.701 58.100 0.263 0.000 1.228 86 Y CB 0.133 38.772 38.460 0.298 0.000 1.120 86 Y HN 0.554 nan 8.280 nan 0.000 0.491 87 F N 1.797 122.007 119.950 0.433 0.000 2.321 87 F HA 0.672 5.199 4.527 0.000 0.000 0.318 87 F C 0.431 176.415 175.800 0.306 0.000 1.129 87 F CA -0.883 57.333 58.000 0.359 0.000 1.074 87 F CB 1.033 40.213 39.000 0.301 0.000 1.432 87 F HN 0.479 nan 8.300 nan 0.000 0.502 88 c N 0.502 119.319 118.600 0.362 0.000 3.113 88 c HA 0.729 5.299 4.570 0.000 0.000 0.376 88 c C -1.323 172.751 174.090 -0.026 0.000 1.077 88 c CA -0.843 55.384 56.329 -0.170 0.000 1.253 88 c CB 0.689 42.614 42.510 -0.976 0.000 1.637 88 c HN 0.959 nan 8.230 nan 0.000 0.535 89 Q N 2.893 122.611 119.800 -0.137 0.000 2.451 89 Q HA 0.785 5.125 4.340 0.000 0.000 0.281 89 Q C -0.736 175.136 176.000 -0.213 0.000 1.099 89 Q CA -0.466 55.164 55.803 -0.288 0.000 0.806 89 Q CB 1.655 29.959 28.738 -0.723 0.000 1.419 89 Q HN 0.982 nan 8.270 nan 0.000 0.427 90 H N -0.208 118.729 119.070 -0.222 0.000 2.649 90 H HA 0.498 5.054 4.556 0.000 0.000 0.337 90 H C -0.650 174.542 175.328 -0.226 0.000 1.282 90 H CA -0.576 55.330 56.048 -0.236 0.000 1.333 90 H CB 1.555 31.207 29.762 -0.183 0.000 1.787 90 H HN 1.068 nan 8.280 nan 0.000 0.632 91 H N 1.569 120.455 119.070 -0.307 0.000 3.757 91 H HA 0.073 4.629 4.556 0.000 0.000 0.214 91 H C 0.394 175.486 175.328 -0.394 0.000 1.275 91 H CA -0.115 55.553 56.048 -0.635 0.000 1.205 91 H CB -0.646 28.409 29.762 -1.179 0.000 2.906 91 H HN 0.545 nan 8.280 nan 0.000 0.550 92 I N -1.309 119.131 120.570 -0.218 0.000 3.226 92 I HA 0.323 4.493 4.170 0.000 0.000 0.277 92 I C 0.149 176.094 176.117 -0.287 0.000 1.243 92 I CA 0.693 61.692 61.300 -0.501 0.000 1.459 92 I CB -0.020 37.724 38.000 -0.425 0.000 1.093 92 I HN 0.187 nan 8.210 nan 0.000 0.453 93 K N 0.501 120.847 120.400 -0.090 0.000 2.578 93 K HA 0.357 4.677 4.320 0.000 0.000 0.269 93 K C -1.738 174.894 176.600 0.054 0.000 0.941 93 K CA -0.648 55.596 56.287 -0.072 0.000 0.847 93 K CB 1.916 34.421 32.500 0.008 0.000 1.397 93 K HN -0.123 nan 8.250 nan 0.000 0.422 94 F N 3.224 123.282 119.950 0.180 0.000 2.399 94 F HA 0.316 4.843 4.527 0.000 0.000 0.342 94 F C -1.288 174.547 175.800 0.058 0.000 1.106 94 F CA -1.392 56.645 58.000 0.061 0.000 1.196 94 F CB 0.262 39.220 39.000 -0.070 0.000 1.163 94 F HN 0.316 nan 8.300 nan 0.000 0.547 95 P HA 0.123 nan 4.420 nan 0.000 0.286 95 P C -1.106 176.305 177.300 0.185 0.000 1.261 95 P CA -0.537 62.650 63.100 0.146 0.000 0.821 95 P CB 0.798 32.540 31.700 0.070 0.000 1.013 96 W N 0.890 122.171 121.300 -0.032 0.000 2.170 96 W HA 0.322 4.982 4.660 0.000 0.000 0.336 96 W C 0.229 176.578 176.519 -0.283 0.000 1.283 96 W CA -0.007 57.103 57.345 -0.393 0.000 1.224 96 W CB -0.332 28.917 29.460 -0.352 0.000 1.132 96 W HN 0.189 nan 8.180 nan 0.000 0.571 97 T N 3.372 117.819 114.554 -0.180 0.000 2.886 97 T HA 0.526 4.876 4.350 0.000 0.000 0.292 97 T C -0.573 174.095 174.700 -0.054 0.000 1.012 97 T CA -0.503 61.634 62.100 0.062 0.000 0.982 97 T CB 1.162 70.184 68.868 0.257 0.000 1.018 97 T HN -0.011 nan 8.240 nan 0.000 0.451 98 F N 0.583 120.606 119.950 0.122 0.000 2.403 98 F HA 0.693 5.220 4.527 0.000 0.000 0.326 98 F C 1.474 177.376 175.800 0.171 0.000 1.099 98 F CA -0.570 57.514 58.000 0.140 0.000 1.036 98 F CB 0.599 39.671 39.000 0.120 0.000 1.336 98 F HN 0.683 nan 8.300 nan 0.000 0.497 99 G N -0.600 108.462 108.800 0.436 0.000 2.543 99 G HA2 0.442 4.402 3.960 0.000 0.000 0.290 99 G HA3 0.442 4.402 3.960 0.000 0.000 0.290 99 G C 0.472 175.543 174.900 0.285 0.000 1.310 99 G CA -0.208 45.053 45.100 0.269 0.000 1.025 99 G HN 0.793 nan 8.290 nan 0.000 0.502 100 A N -1.650 121.259 122.820 0.148 0.000 2.016 100 A HA 0.512 4.832 4.320 0.000 0.000 0.217 100 A C 1.452 179.013 177.584 -0.039 0.000 1.162 100 A CA 1.609 53.705 52.037 0.099 0.000 0.662 100 A CB -0.805 18.234 19.000 0.065 0.000 0.812 100 A HN 2.535 nan 8.150 nan 0.000 0.450 101 G N -2.475 106.186 108.800 -0.232 0.000 2.911 101 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 101 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 101 G C -0.517 174.221 174.900 -0.271 0.000 1.136 101 G CA -0.323 44.357 45.100 -0.700 0.000 0.764 101 G HN 0.606 nan 8.290 nan 0.000 0.626 102 T N 2.449 116.894 114.554 -0.180 0.000 2.934 102 T HA 0.481 4.831 4.350 0.000 0.000 0.328 102 T C 0.451 175.178 174.700 0.045 0.000 1.068 102 T CA -0.499 61.594 62.100 -0.012 0.000 1.018 102 T CB 1.239 70.147 68.868 0.066 0.000 1.009 102 T HN 0.811 nan 8.240 nan 0.000 0.471 103 K N 2.768 123.182 120.400 0.023 0.000 2.276 103 K HA 0.497 4.817 4.320 0.000 0.000 0.259 103 K C -0.909 175.737 176.600 0.077 0.000 1.001 103 K CA -0.361 55.965 56.287 0.065 0.000 0.927 103 K CB 0.342 32.866 32.500 0.041 0.000 0.969 103 K HN 0.293 nan 8.250 nan 0.000 0.490 104 L N 2.565 123.851 121.223 0.104 0.000 2.438 104 L HA 0.376 4.716 4.340 0.000 0.000 0.270 104 L C -1.449 175.461 176.870 0.067 0.000 0.972 104 L CA 0.052 54.937 54.840 0.075 0.000 0.831 104 L CB 2.009 44.131 42.059 0.105 0.000 1.273 104 L HN 0.791 nan 8.230 nan 0.000 0.405 105 E N 4.490 124.713 120.200 0.038 0.000 2.248 105 E HA 0.501 4.851 4.350 0.000 0.000 0.267 105 E C -0.860 175.753 176.600 0.022 0.000 0.877 105 E CA -0.753 55.667 56.400 0.034 0.000 0.759 105 E CB 2.523 32.239 29.700 0.027 0.000 1.182 105 E HN 0.525 nan 8.360 nan 0.000 0.418 106 I N 0.374 120.959 120.570 0.024 0.000 2.294 106 I HA 0.337 4.507 4.170 0.000 0.000 0.295 106 I C 0.263 176.387 176.117 0.011 0.000 1.098 106 I CA -0.631 60.679 61.300 0.016 0.000 1.277 106 I CB -0.048 37.965 38.000 0.021 0.000 1.434 106 I HN 0.066 nan 8.210 nan 0.000 0.498 107 K N 0.000 120.403 120.400 0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.289 56.287 0.004 0.000 0.838 107 K CB 0.000 32.501 32.500 0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543