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 2r93_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.924 68.868 0.093 0.000 0.612 3 T N 4.925 119.415 114.554 -0.107 0.000 2.487 3 T HA -0.150 4.200 4.350 0.000 0.000 0.490 3 T C 0.263 174.864 174.700 -0.165 0.000 0.794 3 T CA 0.738 62.710 62.100 -0.214 0.000 3.697 3 T CB -1.534 67.252 68.868 -0.136 0.000 0.878 3 T HN 0.468 nan 8.240 nan 0.000 0.259 4 F N 0.233 120.112 119.950 -0.118 0.000 2.408 4 F HA 0.721 5.248 4.527 0.000 0.000 0.303 4 F C 0.669 176.299 175.800 -0.284 0.000 1.268 4 F CA -1.723 56.155 58.000 -0.203 0.000 1.218 4 F CB 0.525 39.387 39.000 -0.229 0.000 1.283 4 F HN 0.232 nan 8.300 nan 0.000 0.545 5 R N -0.294 120.292 120.500 0.145 0.000 2.888 5 R HA 0.658 4.998 4.340 0.000 0.000 0.264 5 R C -1.645 174.688 176.300 0.055 0.000 1.045 5 R CA -0.884 55.179 56.100 -0.062 0.000 0.962 5 R CB 1.853 32.139 30.300 -0.023 0.000 1.210 5 R HN 0.743 nan 8.270 nan 0.000 0.479 6 F N 0.067 120.014 119.950 -0.004 0.000 2.598 6 F HA 0.493 5.020 4.527 0.000 0.000 0.327 6 F C 0.335 176.067 175.800 -0.114 0.000 1.057 6 F CA -1.337 56.622 58.000 -0.068 0.000 0.957 6 F CB 1.643 40.636 39.000 -0.012 0.000 1.278 6 F HN 0.528 nan 8.300 nan 0.000 0.484 7 C N 0.453 119.773 119.300 0.032 0.000 2.358 7 C HA 0.703 5.163 4.460 0.000 0.000 0.354 7 C C 0.583 175.648 174.990 0.126 0.000 1.183 7 C CA -1.066 57.840 59.018 -0.187 0.000 2.150 7 C CB 1.330 28.748 27.740 -0.536 0.000 2.361 7 C HN 0.985 nan 8.230 nan 0.000 0.535 8 R N 1.332 122.034 120.500 0.336 0.000 3.213 8 R HA 0.278 4.618 4.340 0.000 0.000 0.188 8 R C 0.818 177.250 176.300 0.220 0.000 0.931 8 R CA 0.271 56.534 56.100 0.272 0.000 1.218 8 R CB -0.197 30.267 30.300 0.272 0.000 0.742 8 R HN 0.865 nan 8.270 nan 0.000 0.484 9 D N -0.608 119.889 120.400 0.162 0.000 4.450 9 D HA -0.282 4.358 4.640 0.000 0.000 0.209 9 D C 1.080 177.432 176.300 0.087 0.000 0.603 9 D CA 2.133 56.204 54.000 0.117 0.000 1.127 9 D CB -1.232 39.651 40.800 0.138 0.000 0.621 9 D HN 0.734 nan 8.370 nan 0.000 0.431 10 C N 1.311 120.660 119.300 0.081 0.000 2.435 10 C HA 0.474 4.935 4.460 0.000 0.000 0.326 10 C C 0.707 175.710 174.990 0.020 0.000 1.328 10 C CA -0.454 58.590 59.018 0.043 0.000 1.741 10 C CB -1.709 26.050 27.740 0.032 0.000 1.998 10 C HN 0.530 nan 8.230 nan 0.000 0.585 11 N N 2.734 121.461 118.700 0.044 0.000 2.913 11 N HA -0.233 4.507 4.740 0.000 0.000 0.305 11 N C -0.276 175.175 175.510 -0.099 0.000 1.084 11 N CA 0.925 53.991 53.050 0.026 0.000 0.811 11 N CB -0.920 37.597 38.487 0.050 0.000 0.984 11 N HN 0.858 nan 8.380 nan 0.000 0.605 12 N N 0.088 118.723 118.700 -0.108 0.000 3.184 12 N HA 0.457 5.197 4.740 0.000 0.000 0.353 12 N C -0.447 174.906 175.510 -0.262 0.000 1.441 12 N CA -0.984 51.946 53.050 -0.200 0.000 0.723 12 N CB 0.420 38.863 38.487 -0.074 0.000 1.547 12 N HN 0.240 nan 8.380 nan 0.000 0.624 13 M N 1.489 120.953 119.600 -0.226 0.000 2.255 13 M HA 0.351 4.831 4.480 0.000 0.000 0.336 13 M C -1.472 174.723 176.300 -0.174 0.000 1.135 13 M CA 0.098 55.220 55.300 -0.298 0.000 1.145 13 M CB 0.448 32.764 32.600 -0.473 0.000 1.473 13 M HN 0.294 nan 8.290 nan 0.000 0.462 14 L N 5.651 126.700 121.223 -0.290 0.000 2.318 14 L HA 0.363 4.703 4.340 0.000 0.000 0.277 14 L C -1.507 175.213 176.870 -0.249 0.000 1.008 14 L CA -0.808 53.932 54.840 -0.166 0.000 0.846 14 L CB 0.273 42.221 42.059 -0.186 0.000 1.220 14 L HN 0.638 nan 8.230 nan 0.000 0.423 15 Y N 3.844 124.079 120.300 -0.108 0.000 2.313 15 Y HA 0.373 4.923 4.550 0.000 0.000 0.332 15 Y C -1.918 174.031 175.900 0.081 0.000 1.071 15 Y CA -3.174 54.894 58.100 -0.053 0.000 1.169 15 Y CB 0.253 38.687 38.460 -0.044 0.000 1.192 15 Y HN 0.374 nan 8.280 nan 0.000 0.487 16 P HA 0.388 nan 4.420 nan 0.000 0.282 16 P C -0.632 176.793 177.300 0.209 0.000 1.249 16 P CA -0.463 62.874 63.100 0.395 0.000 0.806 16 P CB 1.717 33.724 31.700 0.512 0.000 0.984 17 R N 0.368 120.956 120.500 0.146 0.000 2.799 17 R HA 0.393 4.733 4.340 0.000 0.000 0.270 17 R C -0.452 175.875 176.300 0.045 0.000 1.010 17 R CA -0.839 55.311 56.100 0.082 0.000 0.916 17 R CB 2.187 32.528 30.300 0.069 0.000 1.228 17 R HN 0.544 nan 8.270 nan 0.000 0.469 18 E N 0.867 121.086 120.200 0.031 0.000 2.214 18 E HA 0.060 4.410 4.350 0.000 0.000 0.274 18 E C -1.079 175.527 176.600 0.010 0.000 0.977 18 E CA -0.469 55.939 56.400 0.014 0.000 0.827 18 E CB 1.295 31.004 29.700 0.015 0.000 1.130 18 E HN 0.355 nan 8.360 nan 0.000 0.394 19 D N 4.056 124.456 120.400 0.001 0.000 2.524 19 D HA 0.083 4.723 4.640 0.000 0.000 0.222 19 D C 0.509 176.810 176.300 0.002 0.000 1.142 19 D CA -0.003 53.998 54.000 0.002 0.000 0.973 19 D CB 0.500 41.298 40.800 -0.004 0.000 1.025 19 D HN 0.433 nan 8.370 nan 0.000 0.519 20 K N 1.325 121.728 120.400 0.005 0.000 2.044 20 K HA -0.199 4.121 4.320 0.000 0.000 0.210 20 K C 1.508 178.110 176.600 0.003 0.000 1.049 20 K CA 1.073 57.363 56.287 0.005 0.000 0.927 20 K CB 0.216 32.719 32.500 0.006 0.000 0.713 20 K HN 0.406 nan 8.250 nan 0.000 0.443 21 E N 0.049 120.250 120.200 0.003 0.000 2.481 21 E HA -0.063 4.287 4.350 0.000 0.000 0.195 21 E C 0.872 177.473 176.600 0.001 0.000 1.047 21 E CA 0.300 56.701 56.400 0.002 0.000 0.867 21 E CB 0.320 30.022 29.700 0.003 0.000 0.858 21 E HN 0.225 nan 8.360 nan 0.000 0.513 22 N N 0.496 119.195 118.700 -0.000 0.000 2.159 22 N HA 0.020 4.760 4.740 0.000 0.000 0.217 22 N C -0.800 174.707 175.510 -0.004 0.000 1.223 22 N CA 0.074 53.122 53.050 -0.002 0.000 0.896 22 N CB 0.682 39.167 38.487 -0.002 0.000 1.064 22 N HN 0.006 nan 8.380 nan 0.000 0.518 23 N N 1.296 119.993 118.700 -0.004 0.000 2.699 23 N HA -0.195 4.545 4.740 0.000 0.000 0.257 23 N C -0.931 174.572 175.510 -0.013 0.000 1.077 23 N CA 0.782 53.829 53.050 -0.006 0.000 0.702 23 N CB -0.919 37.566 38.487 -0.004 0.000 0.886 23 N HN 0.570 nan 8.380 nan 0.000 0.549 24 R N -2.050 118.439 120.500 -0.019 0.000 2.690 24 R HA 0.619 4.959 4.340 0.000 0.000 0.269 24 R C -1.615 174.653 176.300 -0.052 0.000 1.037 24 R CA -1.182 54.897 56.100 -0.034 0.000 0.877 24 R CB 0.728 31.008 30.300 -0.034 0.000 1.255 24 R HN -0.000 nan 8.270 nan 0.000 0.467 25 L N 1.960 123.127 121.223 -0.093 0.000 2.305 25 L HA 0.518 4.858 4.340 0.000 0.000 0.281 25 L C -1.279 175.462 176.870 -0.214 0.000 1.085 25 L CA -0.286 54.460 54.840 -0.157 0.000 0.813 25 L CB 1.068 42.990 42.059 -0.229 0.000 1.157 25 L HN 0.638 nan 8.230 nan 0.000 0.436 26 L N 6.172 127.294 121.223 -0.169 0.000 2.404 26 L HA 0.439 4.779 4.340 0.000 0.000 0.272 26 L C -0.618 176.249 176.870 -0.005 0.000 0.980 26 L CA -0.359 54.418 54.840 -0.105 0.000 0.836 26 L CB 1.411 43.470 42.059 -0.000 0.000 1.238 26 L HN 0.510 nan 8.230 nan 0.000 0.408 27 F N 2.051 122.036 119.950 0.058 0.000 2.378 27 F HA 0.422 4.949 4.527 0.000 0.000 0.319 27 F C 0.820 176.646 175.800 0.043 0.000 1.155 27 F CA -0.233 57.794 58.000 0.045 0.000 1.157 27 F CB 1.434 40.449 39.000 0.024 0.000 1.252 27 F HN 0.594 nan 8.300 nan 0.000 0.550 28 E N -0.555 119.796 120.200 0.251 0.000 2.166 28 E HA 0.485 4.835 4.350 0.000 0.000 0.223 28 E C -1.892 174.761 176.600 0.089 0.000 1.174 28 E CA -1.001 55.481 56.400 0.136 0.000 0.901 28 E CB 1.794 31.579 29.700 0.142 0.000 1.893 28 E HN 0.583 nan 8.360 nan 0.000 0.487 29 C N -0.283 119.062 119.300 0.075 0.000 2.797 29 C HA 0.665 5.126 4.460 0.000 0.000 0.306 29 C C -0.450 174.542 174.990 0.004 0.000 1.207 29 C CA -0.464 58.592 59.018 0.064 0.000 1.507 29 C CB 1.289 29.051 27.740 0.038 0.000 2.028 29 C HN 0.796 nan 8.230 nan 0.000 0.475 30 R N 2.603 123.067 120.500 -0.060 0.000 2.652 30 R HA 0.232 4.572 4.340 0.000 0.000 0.372 30 R C 0.571 176.821 176.300 -0.084 0.000 1.104 30 R CA 0.016 56.020 56.100 -0.161 0.000 1.072 30 R CB 0.669 30.708 30.300 -0.436 0.000 1.367 30 R HN 0.872 nan 8.270 nan 0.000 0.577 31 T N -1.368 113.172 114.554 -0.023 0.000 3.238 31 T HA 0.016 4.366 4.350 0.000 0.000 0.242 31 T C 1.497 176.203 174.700 0.010 0.000 0.980 31 T CA 0.336 62.432 62.100 -0.007 0.000 1.235 31 T CB -0.135 68.737 68.868 0.008 0.000 1.069 31 T HN 0.426 nan 8.240 nan 0.000 0.407 32 C N 0.828 120.150 119.300 0.036 0.000 1.852 32 C HA 0.728 5.188 4.460 0.000 0.000 0.078 32 C C 1.849 176.875 174.990 0.060 0.000 2.701 32 C CA 0.032 59.083 59.018 0.055 0.000 1.837 32 C CB 0.082 27.876 27.740 0.091 0.000 2.595 32 C HN 0.348 nan 8.230 nan 0.000 0.275 33 S N -2.051 113.708 115.700 0.097 0.000 2.684 33 S HA 0.213 4.683 4.470 0.000 0.000 0.268 33 S C -0.009 174.694 174.600 0.170 0.000 1.075 33 S CA -0.422 57.835 58.200 0.096 0.000 1.184 33 S CB -0.526 62.710 63.200 0.061 0.000 1.129 33 S HN 0.682 nan 8.310 nan 0.000 0.630 34 Y N 2.866 123.190 120.300 0.039 0.000 3.073 34 Y HA 0.059 4.609 4.550 0.000 0.000 0.343 34 Y C -0.809 175.131 175.900 0.067 0.000 1.274 34 Y CA 0.426 58.558 58.100 0.053 0.000 1.554 34 Y CB 0.362 38.861 38.460 0.064 0.000 1.250 34 Y HN -0.030 nan 8.280 nan 0.000 0.622 35 V N 6.411 126.814 119.914 0.816 0.000 2.697 35 V HA 0.174 4.294 4.120 0.000 0.000 0.296 35 V C -0.874 175.500 176.094 0.468 0.000 1.140 35 V CA -0.850 61.726 62.300 0.460 0.000 0.921 35 V CB 1.681 33.635 31.823 0.218 0.000 1.036 35 V HN 0.808 nan 8.190 nan 0.000 0.438 36 E N 3.702 124.163 120.200 0.435 0.000 2.281 36 E HA 0.717 5.067 4.350 0.000 0.000 0.257 36 E C -0.460 176.232 176.600 0.152 0.000 0.971 36 E CA -0.954 55.652 56.400 0.343 0.000 0.839 36 E CB 2.231 32.186 29.700 0.425 0.000 1.238 36 E HN 0.732 nan 8.360 nan 0.000 0.412 37 E N 0.355 120.605 120.200 0.084 0.000 2.330 37 E HA 0.453 4.803 4.350 0.000 0.000 0.256 37 E C -0.640 175.885 176.600 -0.124 0.000 1.146 37 E CA -1.051 55.336 56.400 -0.022 0.000 0.945 37 E CB 0.861 30.556 29.700 -0.009 0.000 1.182 37 E HN 0.563 nan 8.360 nan 0.000 0.480 38 A N 0.701 123.395 122.820 -0.210 0.000 2.484 38 A HA 0.281 4.601 4.320 0.000 0.000 0.268 38 A C 0.946 178.453 177.584 -0.129 0.000 1.114 38 A CA 0.354 52.206 52.037 -0.309 0.000 0.780 38 A CB -0.078 18.774 19.000 -0.246 0.000 1.061 38 A HN 0.749 nan 8.150 nan 0.000 0.505 39 G N 1.127 109.891 108.800 -0.061 0.000 2.430 39 G HA2 0.280 4.240 3.960 0.000 0.000 0.216 39 G HA3 0.280 4.240 3.960 0.000 0.000 0.216 39 G C 0.677 175.598 174.900 0.035 0.000 1.146 39 G CA 1.108 46.235 45.100 0.045 0.000 0.793 39 G HN 1.093 nan 8.290 nan 0.000 0.537 40 S N -0.935 114.785 115.700 0.034 0.000 2.547 40 S HA 0.507 4.977 4.470 0.000 0.000 0.270 40 S C -2.170 172.445 174.600 0.024 0.000 1.150 40 S CA -0.754 57.468 58.200 0.037 0.000 0.850 40 S CB 2.044 65.285 63.200 0.069 0.000 1.118 40 S HN -0.058 nan 8.310 nan 0.000 0.461 41 P HA 0.111 nan 4.420 nan 0.000 0.234 41 P C 0.225 177.559 177.300 0.057 0.000 1.167 41 P CA 0.134 63.245 63.100 0.018 0.000 0.763 41 P CB -0.122 31.585 31.700 0.013 0.000 0.835 42 L N 0.719 121.992 121.223 0.083 0.000 2.281 42 L HA 0.131 4.471 4.340 0.000 0.000 0.285 42 L C 0.946 177.925 176.870 0.181 0.000 1.074 42 L CA 0.158 55.063 54.840 0.110 0.000 0.817 42 L CB 1.036 43.147 42.059 0.086 0.000 1.168 42 L HN -0.316 nan 8.230 nan 0.000 0.434 43 V N 5.345 125.376 119.914 0.196 0.000 3.455 43 V HA 0.219 4.339 4.120 0.000 0.000 0.250 43 V C -0.499 175.766 176.094 0.285 0.000 1.230 43 V CA 0.000 62.454 62.300 0.256 0.000 1.105 43 V CB -0.164 31.805 31.823 0.244 0.000 0.850 43 V HN 0.756 nan 8.190 nan 0.000 0.461 44 Y N 0.935 121.289 120.300 0.090 0.000 2.519 44 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 44 Y C -0.866 175.079 175.900 0.076 0.000 1.089 44 Y CA -1.935 56.212 58.100 0.078 0.000 1.025 44 Y CB 1.498 39.994 38.460 0.060 0.000 1.318 44 Y HN 0.088 nan 8.280 nan 0.000 0.452 45 R N 3.633 123.970 120.500 -0.273 0.000 2.564 45 R HA 0.317 4.657 4.340 0.000 0.000 0.284 45 R C -0.959 175.090 176.300 -0.417 0.000 1.031 45 R CA -0.422 55.450 56.100 -0.380 0.000 0.904 45 R CB 1.099 31.337 30.300 -0.103 0.000 1.199 45 R HN 0.962 nan 8.270 nan 0.000 0.443 46 H N 2.448 121.198 119.070 -0.533 0.000 2.379 46 H HA 0.270 4.826 4.556 0.000 0.000 0.308 46 H C -0.722 174.541 175.328 -0.109 0.000 1.047 46 H CA 1.498 57.389 56.048 -0.262 0.000 1.371 46 H CB 0.392 30.022 29.762 -0.220 0.000 1.449 46 H HN 0.753 nan 8.280 nan 0.000 0.564 47 E N -0.482 119.635 120.200 -0.139 0.000 7.054 47 E HA -0.187 4.163 4.350 0.000 0.000 0.352 47 E C -0.091 176.358 176.600 -0.253 0.000 0.918 47 E CA 0.432 56.739 56.400 -0.155 0.000 1.185 47 E CB -0.528 29.102 29.700 -0.117 0.000 0.924 47 E HN 0.494 nan 8.360 nan 0.000 0.289 48 L N 4.187 125.314 121.223 -0.160 0.000 2.276 48 L HA 0.255 4.595 4.340 0.000 0.000 0.194 48 L C 1.347 178.162 176.870 -0.091 0.000 1.099 48 L CA 0.138 54.892 54.840 -0.143 0.000 0.800 48 L CB 0.093 42.117 42.059 -0.059 0.000 0.994 48 L HN 0.527 nan 8.230 nan 0.000 0.475 49 I N 1.484 122.019 120.570 -0.057 0.000 2.349 49 I HA 0.006 4.176 4.170 0.000 0.000 0.302 49 I C 0.083 176.175 176.117 -0.042 0.000 1.180 49 I CA -0.189 61.087 61.300 -0.040 0.000 1.405 49 I CB -0.176 37.810 38.000 -0.023 0.000 1.474 49 I HN 0.246 nan 8.210 nan 0.000 0.632 50 T N 4.110 118.634 114.554 -0.051 0.000 2.748 50 T HA 0.104 4.454 4.350 0.000 0.000 0.304 50 T C 0.802 175.487 174.700 -0.025 0.000 1.041 50 T CA -0.131 61.941 62.100 -0.046 0.000 1.033 50 T CB 0.904 69.738 68.868 -0.056 0.000 0.995 50 T HN 0.529 nan 8.240 nan 0.000 0.536 51 N N -0.879 117.811 118.700 -0.017 0.000 1.938 51 N HA 0.164 4.904 4.740 0.000 0.000 0.225 51 N C -0.472 175.044 175.510 0.009 0.000 1.400 51 N CA -0.211 52.843 53.050 0.006 0.000 0.772 51 N CB 0.333 38.829 38.487 0.016 0.000 1.124 51 N HN 0.704 nan 8.380 nan 0.000 0.513 52 I N -1.611 118.953 120.570 -0.010 0.000 2.291 52 I HA 0.733 4.903 4.170 0.000 0.000 0.292 52 I C 0.870 176.973 176.117 -0.024 0.000 1.064 52 I CA -0.037 61.257 61.300 -0.011 0.000 1.269 52 I CB 0.484 38.472 38.000 -0.019 0.000 1.418 52 I HN 0.112 nan 8.210 nan 0.000 0.485 53 G N 3.723 112.511 108.800 -0.020 0.000 2.370 53 G HA2 -0.190 3.770 3.960 0.000 0.000 0.174 53 G HA3 -0.190 3.770 3.960 0.000 0.000 0.174 53 G C 0.511 175.360 174.900 -0.085 0.000 1.002 53 G CA -0.086 44.982 45.100 -0.054 0.000 0.730 53 G HN 0.671 nan 8.290 nan 0.000 0.497 54 E N 0.106 120.289 120.200 -0.028 0.000 2.393 54 E HA -0.031 4.319 4.350 0.000 0.000 0.201 54 E C 0.558 177.072 176.600 -0.142 0.000 1.025 54 E CA 1.358 57.732 56.400 -0.043 0.000 0.856 54 E CB -0.050 29.799 29.700 0.249 0.000 0.771 54 E HN 0.379 nan 8.360 nan 0.000 0.526 55 T N -0.218 114.307 114.554 -0.049 0.000 4.487 55 T HA 0.244 4.594 4.350 0.000 0.000 0.232 55 T C -0.575 174.114 174.700 -0.019 0.000 0.941 55 T CA -0.246 61.838 62.100 -0.027 0.000 1.315 55 T CB 0.681 69.722 68.868 0.288 0.000 0.851 55 T HN 0.148 nan 8.240 nan 0.000 0.559 56 A N 1.155 123.916 122.820 -0.098 0.000 2.566 56 A HA 0.553 4.873 4.320 0.000 0.000 0.245 56 A C 1.252 178.816 177.584 -0.034 0.000 1.056 56 A CA 0.871 52.871 52.037 -0.061 0.000 0.757 56 A CB -0.747 18.199 19.000 -0.089 0.000 0.979 56 A HN 1.591 nan 8.150 nan 0.000 0.508 57 G N 0.532 109.334 108.800 0.003 0.000 3.276 57 G HA2 0.124 4.084 3.960 0.000 0.000 0.540 57 G HA3 0.124 4.084 3.960 0.000 0.000 0.540 57 G C -0.317 174.623 174.900 0.068 0.000 0.717 57 G CA -0.060 45.055 45.100 0.025 0.000 1.000 57 G HN 1.868 nan 8.290 nan 0.000 0.509 58 V N 4.588 124.550 119.914 0.081 0.000 2.786 58 V HA 0.197 4.317 4.120 0.000 0.000 0.326 58 V C 0.941 177.082 176.094 0.078 0.000 1.185 58 V CA -0.270 62.098 62.300 0.112 0.000 1.355 58 V CB 0.661 32.569 31.823 0.141 0.000 1.275 58 V HN 0.929 nan 8.190 nan 0.000 0.611 59 V N 0.818 120.769 119.914 0.061 0.000 3.388 59 V HA -0.120 4.000 4.120 0.000 0.000 0.301 59 V C 1.737 177.861 176.094 0.049 0.000 1.160 59 V CA 0.470 62.798 62.300 0.047 0.000 1.277 59 V CB 0.478 32.324 31.823 0.038 0.000 1.018 59 V HN 0.804 nan 8.190 nan 0.000 0.504 60 Q N 0.589 120.413 119.800 0.041 0.000 2.515 60 Q HA -0.053 4.287 4.340 0.000 0.000 0.214 60 Q C 0.950 176.972 176.000 0.037 0.000 0.971 60 Q CA 1.022 56.848 55.803 0.040 0.000 0.952 60 Q CB -0.169 28.590 28.738 0.034 0.000 0.999 60 Q HN 0.783 nan 8.270 nan 0.000 0.524 61 D N -0.594 119.828 120.400 0.037 0.000 2.363 61 D HA 0.033 4.673 4.640 0.000 0.000 0.214 61 D C 0.744 177.068 176.300 0.040 0.000 1.093 61 D CA -0.040 53.981 54.000 0.034 0.000 0.837 61 D CB 0.335 41.153 40.800 0.029 0.000 0.948 61 D HN 0.354 nan 8.370 nan 0.000 0.507 62 I N 0.795 121.394 120.570 0.048 0.000 3.555 62 I HA -0.017 4.153 4.170 0.000 0.000 0.304 62 I C 1.234 177.376 176.117 0.042 0.000 1.246 62 I CA 0.407 61.740 61.300 0.055 0.000 1.220 62 I CB -0.050 37.992 38.000 0.071 0.000 1.001 62 I HN -0.083 nan 8.210 nan 0.000 0.513 63 G N -0.698 108.125 108.800 0.039 0.000 2.801 63 G HA2 -0.060 3.900 3.960 0.000 0.000 0.213 63 G HA3 -0.060 3.900 3.960 0.000 0.000 0.213 63 G C 1.182 176.103 174.900 0.034 0.000 1.052 63 G CA 0.560 45.682 45.100 0.037 0.000 0.868 63 G HN 0.461 nan 8.290 nan 0.000 0.589 64 S N -0.161 115.558 115.700 0.032 0.000 2.575 64 S HA 0.118 4.588 4.470 0.000 0.000 0.215 64 S C 0.233 174.849 174.600 0.026 0.000 0.966 64 S CA -0.138 58.079 58.200 0.027 0.000 0.911 64 S CB 0.268 63.482 63.200 0.024 0.000 0.780 64 S HN 0.169 nan 8.310 nan 0.000 0.514 65 D N 3.124 123.542 120.400 0.030 0.000 2.428 65 D HA 0.224 4.864 4.640 0.000 0.000 0.221 65 D C -1.382 174.935 176.300 0.029 0.000 1.123 65 D CA -1.897 52.120 54.000 0.029 0.000 0.869 65 D CB 1.822 42.643 40.800 0.035 0.000 1.032 65 D HN 0.107 nan 8.370 nan 0.000 0.506 66 P HA -0.142 nan 4.420 nan 0.000 0.221 66 P C 1.318 178.631 177.300 0.022 0.000 1.150 66 P CA 0.945 64.060 63.100 0.025 0.000 0.800 66 P CB -0.075 31.637 31.700 0.020 0.000 0.787 67 T N -2.274 112.290 114.554 0.017 0.000 2.897 67 T HA -0.080 4.270 4.350 0.000 0.000 0.271 67 T C 1.075 175.779 174.700 0.006 0.000 1.084 67 T CA 0.534 62.639 62.100 0.008 0.000 1.123 67 T CB -0.955 67.915 68.868 0.003 0.000 0.865 67 T HN 0.005 nan 8.240 nan 0.000 0.496 68 L N 2.474 123.708 121.223 0.018 0.000 2.439 68 L HA 0.441 4.781 4.340 0.000 0.000 0.261 68 L C -1.820 175.073 176.870 0.039 0.000 1.153 68 L CA -2.424 52.425 54.840 0.015 0.000 0.808 68 L CB 0.541 42.619 42.059 0.031 0.000 1.126 68 L HN 0.100 nan 8.230 nan 0.000 0.460 69 P HA 0.390 nan 4.420 nan 0.000 0.285 69 P C -1.378 176.147 177.300 0.375 0.000 1.269 69 P CA -0.755 62.450 63.100 0.174 0.000 0.844 69 P CB 1.474 33.216 31.700 0.070 0.000 1.094 70 R N 0.340 121.032 120.500 0.319 0.000 2.832 70 R HA 0.685 5.025 4.340 0.000 0.000 0.271 70 R C -0.000 176.316 176.300 0.026 0.000 0.996 70 R CA -0.667 55.538 56.100 0.176 0.000 0.977 70 R CB 1.688 32.047 30.300 0.099 0.000 1.168 70 R HN 0.709 nan 8.270 nan 0.000 0.482 71 S N -1.064 114.569 115.700 -0.112 0.000 2.569 71 S HA 0.307 4.777 4.470 0.000 0.000 0.280 71 S C -0.562 174.008 174.600 -0.050 0.000 1.111 71 S CA -0.909 57.187 58.200 -0.173 0.000 0.887 71 S CB 2.065 65.042 63.200 -0.372 0.000 1.095 71 S HN 0.605 nan 8.310 nan 0.000 0.476 72 D N 0.932 121.309 120.400 -0.038 0.000 3.163 72 D HA 0.261 4.901 4.640 0.000 0.000 0.284 72 D C 0.165 176.448 176.300 -0.029 0.000 1.368 72 D CA -0.498 53.491 54.000 -0.018 0.000 0.895 72 D CB -0.002 40.792 40.800 -0.009 0.000 1.061 72 D HN 0.433 nan 8.370 nan 0.000 0.496 73 R N 0.324 120.801 120.500 -0.039 0.000 2.719 73 R HA 0.519 4.859 4.340 0.000 0.000 0.233 73 R C 0.192 176.454 176.300 -0.064 0.000 1.257 73 R CA -0.889 55.174 56.100 -0.063 0.000 1.109 73 R CB 1.068 31.294 30.300 -0.123 0.000 1.447 73 R HN 0.273 nan 8.270 nan 0.000 0.537 74 E N 0.007 120.140 120.200 -0.112 0.000 2.234 74 E HA 0.311 4.661 4.350 0.000 0.000 0.266 74 E C -0.495 175.852 176.600 -0.423 0.000 0.877 74 E CA -1.005 55.306 56.400 -0.148 0.000 0.758 74 E CB 1.255 30.963 29.700 0.014 0.000 1.170 74 E HN 0.676 nan 8.360 nan 0.000 0.415 75 C N 1.552 120.473 119.300 -0.631 0.000 2.705 75 C HA 0.250 4.710 4.460 0.000 0.000 0.382 75 C C -1.236 173.273 174.990 -0.801 0.000 1.322 75 C CA -1.165 57.193 59.018 -1.099 0.000 2.290 75 C CB -0.006 27.280 27.740 -0.756 0.000 2.650 75 C HN 0.694 nan 8.230 nan 0.000 0.695 76 P HA -0.008 nan 4.420 nan 0.000 0.234 76 P C 0.753 177.729 177.300 -0.540 0.000 1.167 76 P CA 1.445 64.268 63.100 -0.461 0.000 0.763 76 P CB 0.030 31.598 31.700 -0.220 0.000 0.835 77 K N -1.378 118.649 120.400 -0.622 0.000 2.830 77 K HA 0.106 4.426 4.320 0.000 0.000 0.250 77 K C 1.486 177.812 176.600 -0.456 0.000 1.395 77 K CA 0.647 56.625 56.287 -0.515 0.000 0.886 77 K CB -0.760 31.453 32.500 -0.478 0.000 1.889 77 K HN 0.042 nan 8.250 nan 0.000 0.368 78 C N 2.966 122.076 119.300 -0.317 0.000 2.511 78 C HA 0.169 4.629 4.460 0.000 0.000 0.300 78 C C 0.498 175.421 174.990 -0.112 0.000 1.436 78 C CA -0.327 58.587 59.018 -0.173 0.000 1.628 78 C CB -2.316 25.360 27.740 -0.108 0.000 1.599 78 C HN 0.462 nan 8.230 nan 0.000 0.599 79 H N 1.185 120.159 119.070 -0.160 0.000 2.449 79 H HA -0.153 4.403 4.556 0.000 0.000 0.324 79 H C 1.135 176.394 175.328 -0.116 0.000 1.010 79 H CA 1.308 57.266 56.048 -0.150 0.000 1.124 79 H CB -1.283 28.408 29.762 -0.119 0.000 1.471 79 H HN 0.722 nan 8.280 nan 0.000 0.394 80 S N -0.449 115.229 115.700 -0.036 0.000 2.562 80 S HA 0.375 4.846 4.470 0.000 0.000 0.256 80 S C 1.535 176.125 174.600 -0.018 0.000 1.248 80 S CA -0.301 57.888 58.200 -0.018 0.000 0.988 80 S CB 1.056 64.245 63.200 -0.018 0.000 1.035 80 S HN 0.514 nan 8.310 nan 0.000 0.548 81 R N -0.265 120.232 120.500 -0.004 0.000 2.518 81 R HA 0.199 4.539 4.340 0.000 0.000 0.419 81 R C -1.008 175.303 176.300 0.017 0.000 0.902 81 R CA 0.044 56.144 56.100 -0.001 0.000 1.146 81 R CB 0.610 30.907 30.300 -0.004 0.000 1.652 81 R HN 0.495 nan 8.270 nan 0.000 0.555 82 E N 1.586 121.805 120.200 0.032 0.000 2.346 82 E HA 0.274 4.624 4.350 0.000 0.000 0.239 82 E C -0.977 175.672 176.600 0.082 0.000 0.943 82 E CA -0.445 55.984 56.400 0.048 0.000 0.751 82 E CB 1.105 30.828 29.700 0.039 0.000 1.241 82 E HN 0.088 nan 8.360 nan 0.000 0.423 83 N N 1.530 120.293 118.700 0.103 0.000 2.314 83 N HA 0.311 5.051 4.740 0.000 0.000 0.304 83 N C -1.206 174.377 175.510 0.121 0.000 1.073 83 N CA -0.530 52.620 53.050 0.166 0.000 0.822 83 N CB 2.865 41.533 38.487 0.302 0.000 1.280 83 N HN 0.162 nan 8.380 nan 0.000 0.489 84 V N 4.112 124.090 119.914 0.107 0.000 2.376 84 V HA 0.567 4.687 4.120 0.000 0.000 0.287 84 V C -0.884 175.214 176.094 0.007 0.000 1.015 84 V CA -0.655 61.703 62.300 0.098 0.000 0.834 84 V CB -0.290 31.552 31.823 0.033 0.000 1.001 84 V HN 0.599 nan 8.190 nan 0.000 0.428 85 F N 6.522 126.268 119.950 -0.340 0.000 2.557 85 F HA 0.986 5.513 4.527 0.000 0.000 0.336 85 F C -0.673 174.881 175.800 -0.410 0.000 1.058 85 F CA -0.951 56.677 58.000 -0.620 0.000 0.988 85 F CB 1.655 40.101 39.000 -0.924 0.000 1.275 85 F HN 0.527 nan 8.300 nan 0.000 0.488 86 F N -1.116 118.656 119.950 -0.297 0.000 3.413 86 F HA 0.611 5.138 4.527 0.000 0.000 0.328 86 F C -1.639 173.942 175.800 -0.366 0.000 1.209 86 F CA -1.943 55.827 58.000 -0.384 0.000 0.930 86 F CB 0.533 39.375 39.000 -0.264 0.000 1.559 86 F HN 0.561 nan 8.300 nan 0.000 0.523 87 Q N -0.066 119.686 119.800 -0.079 0.000 2.433 87 Q HA 0.495 4.835 4.340 0.000 0.000 0.279 87 Q C -0.761 174.877 176.000 -0.604 0.000 1.105 87 Q CA -1.292 54.336 55.803 -0.293 0.000 0.815 87 Q CB 2.389 30.991 28.738 -0.226 0.000 1.403 87 Q HN 0.801 nan 8.270 nan 0.000 0.435 88 S N 0.896 116.218 115.700 -0.630 0.000 2.642 88 S HA -0.108 4.362 4.470 0.000 0.000 0.308 88 S C 0.734 175.040 174.600 -0.491 0.000 1.255 88 S CA 0.291 58.106 58.200 -0.642 0.000 1.057 88 S CB 0.383 63.377 63.200 -0.344 0.000 0.785 88 S HN 0.500 nan 8.310 nan 0.000 0.500 89 Q N 2.443 121.940 119.800 -0.506 0.000 2.432 89 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 89 Q C 0.673 176.525 176.000 -0.245 0.000 0.945 89 Q CA 0.399 55.969 55.803 -0.389 0.000 0.924 89 Q CB -0.051 28.444 28.738 -0.405 0.000 1.016 89 Q HN 0.791 nan 8.270 nan 0.000 0.503 90 Q N 2.070 121.745 119.800 -0.209 0.000 2.325 90 Q HA 0.009 4.349 4.340 0.000 0.000 0.256 90 Q C -0.554 175.370 176.000 -0.127 0.000 1.142 90 Q CA -0.227 55.493 55.803 -0.139 0.000 0.902 90 Q CB 0.365 29.039 28.738 -0.107 0.000 1.350 90 Q HN -0.085 nan 8.270 nan 0.000 0.449 91 R N 3.947 124.378 120.500 -0.115 0.000 2.606 91 R HA 0.080 4.420 4.340 0.000 0.000 0.276 91 R C -0.272 175.983 176.300 -0.075 0.000 1.416 91 R CA 0.329 56.370 56.100 -0.098 0.000 1.064 91 R CB -0.650 29.597 30.300 -0.088 0.000 1.117 91 R HN 0.518 nan 8.270 nan 0.000 0.543 92 R N 1.081 121.538 120.500 -0.072 0.000 2.725 92 R HA 0.201 4.541 4.340 0.000 0.000 0.277 92 R C 0.546 176.817 176.300 -0.048 0.000 0.987 92 R CA -0.665 55.403 56.100 -0.054 0.000 0.901 92 R CB 1.621 31.891 30.300 -0.050 0.000 1.207 92 R HN 0.243 nan 8.270 nan 0.000 0.463 93 K N 1.334 121.712 120.400 -0.037 0.000 1.991 93 K HA -0.197 4.123 4.320 0.000 0.000 0.212 93 K C 1.109 177.693 176.600 -0.027 0.000 1.049 93 K CA 2.136 58.404 56.287 -0.031 0.000 0.932 93 K CB -0.067 32.419 32.500 -0.024 0.000 0.717 93 K HN 0.691 nan 8.250 nan 0.000 0.441 94 D N 0.975 121.361 120.400 -0.023 0.000 2.149 94 D HA -0.116 4.524 4.640 0.000 0.000 0.198 94 D C 0.296 176.585 176.300 -0.017 0.000 0.990 94 D CA 0.783 54.773 54.000 -0.017 0.000 0.839 94 D CB -1.034 39.758 40.800 -0.014 0.000 0.948 94 D HN 0.008 nan 8.370 nan 0.000 0.460 95 T N 1.549 116.088 114.554 -0.026 0.000 2.860 95 T HA 0.035 4.385 4.350 0.000 0.000 0.295 95 T C 0.816 175.506 174.700 -0.017 0.000 1.041 95 T CA 0.643 62.727 62.100 -0.027 0.000 1.132 95 T CB 0.508 69.344 68.868 -0.053 0.000 1.072 95 T HN 0.421 nan 8.240 nan 0.000 0.504 96 S N 2.513 118.214 115.700 0.001 0.000 2.661 96 S HA 0.479 4.949 4.470 0.000 0.000 0.265 96 S C 0.356 174.964 174.600 0.012 0.000 1.225 96 S CA -0.981 57.230 58.200 0.018 0.000 0.986 96 S CB 0.633 63.861 63.200 0.045 0.000 1.008 96 S HN 0.656 nan 8.310 nan 0.000 0.565 97 M N 1.671 121.288 119.600 0.028 0.000 3.109 97 M HA 0.301 4.781 4.480 0.000 0.000 0.274 97 M C -1.109 175.232 176.300 0.069 0.000 1.171 97 M CA -0.346 54.968 55.300 0.023 0.000 0.856 97 M CB 0.582 33.188 32.600 0.010 0.000 1.335 97 M HN 0.362 nan 8.290 nan 0.000 0.531 98 V N 1.043 121.035 119.914 0.129 0.000 3.036 98 V HA 0.443 4.564 4.120 0.000 0.000 0.308 98 V C 0.276 176.535 176.094 0.274 0.000 1.070 98 V CA -0.690 61.734 62.300 0.206 0.000 1.056 98 V CB 1.756 33.732 31.823 0.256 0.000 1.084 98 V HN 0.438 nan 8.190 nan 0.000 0.471 99 L N 1.817 123.206 121.223 0.277 0.000 2.331 99 L HA 0.585 4.925 4.340 0.000 0.000 0.275 99 L C -1.220 175.837 176.870 0.311 0.000 1.022 99 L CA -0.346 54.609 54.840 0.191 0.000 0.812 99 L CB 1.360 43.403 42.059 -0.027 0.000 1.257 99 L HN 0.398 nan 8.230 nan 0.000 0.435 100 F N 1.720 121.517 119.950 -0.255 0.000 2.477 100 F HA 0.548 5.075 4.527 0.000 0.000 0.335 100 F C -0.313 175.169 175.800 -0.531 0.000 1.130 100 F CA -1.002 56.887 58.000 -0.185 0.000 0.948 100 F CB 1.284 40.393 39.000 0.181 0.000 1.154 100 F HN 0.085 nan 8.300 nan 0.000 0.439 101 F N 2.059 121.763 119.950 -0.410 0.000 2.458 101 F HA 0.777 5.304 4.527 0.000 0.000 0.330 101 F C -0.213 175.440 175.800 -0.246 0.000 1.082 101 F CA -1.498 56.222 58.000 -0.467 0.000 0.995 101 F CB 1.472 39.950 39.000 -0.869 0.000 1.170 101 F HN 0.009 nan 8.300 nan 0.000 0.478 102 V N 1.770 121.746 119.914 0.104 0.000 2.638 102 V HA 0.307 4.427 4.120 0.000 0.000 0.306 102 V C -0.545 175.669 176.094 0.199 0.000 1.052 102 V CA -1.000 61.385 62.300 0.142 0.000 0.885 102 V CB 1.907 33.740 31.823 0.017 0.000 0.999 102 V HN 1.035 nan 8.190 nan 0.000 0.424 103 C N 5.184 124.619 119.300 0.225 0.000 2.534 103 C HA 0.469 4.929 4.460 0.000 0.000 0.385 103 C C 1.614 176.662 174.990 0.097 0.000 1.264 103 C CA -0.369 58.742 59.018 0.155 0.000 2.342 103 C CB 0.149 27.954 27.740 0.110 0.000 2.564 103 C HN 0.909 nan 8.230 nan 0.000 0.603 104 L N 3.229 124.495 121.223 0.071 0.000 2.592 104 L HA 0.195 4.535 4.340 0.000 0.000 0.227 104 L C 1.124 178.018 176.870 0.039 0.000 1.127 104 L CA 0.471 55.342 54.840 0.052 0.000 0.884 104 L CB -0.388 41.698 42.059 0.045 0.000 1.065 104 L HN 0.638 nan 8.230 nan 0.000 0.457 105 S N -0.447 115.274 115.700 0.035 0.000 2.558 105 S HA 0.253 4.723 4.470 0.000 0.000 0.238 105 S C 0.384 174.991 174.600 0.012 0.000 1.183 105 S CA -0.043 58.168 58.200 0.019 0.000 1.185 105 S CB 0.450 63.655 63.200 0.008 0.000 1.003 105 S HN 0.624 nan 8.310 nan 0.000 0.478 106 C N -1.993 117.324 119.300 0.028 0.000 5.972 106 C HA 0.198 4.658 4.460 0.000 0.000 0.265 106 C C 0.370 175.396 174.990 0.060 0.000 0.598 106 C CA 0.376 59.410 59.018 0.027 0.000 2.364 106 C CB -0.707 27.032 27.740 -0.002 0.000 1.677 106 C HN 0.556 nan 8.230 nan 0.000 0.322 107 S N 1.152 116.907 115.700 0.091 0.000 3.777 107 S HA -0.081 4.389 4.470 0.000 0.000 0.296 107 S C -0.308 174.391 174.600 0.165 0.000 1.173 107 S CA 1.000 59.266 58.200 0.110 0.000 0.824 107 S CB -2.151 61.097 63.200 0.080 0.000 0.932 107 S HN 1.256 nan 8.310 nan 0.000 0.571 108 H N 0.640 119.757 119.070 0.078 0.000 2.534 108 H HA 0.672 5.228 4.556 0.000 0.000 0.364 108 H C 0.704 176.135 175.328 0.172 0.000 1.328 108 H CA 0.056 56.164 56.048 0.100 0.000 1.415 108 H CB 0.393 30.195 29.762 0.067 0.000 1.573 108 H HN 0.349 nan 8.280 nan 0.000 0.601 109 I N 3.754 124.078 120.570 -0.410 0.000 2.900 109 I HA 0.116 4.286 4.170 0.000 0.000 0.331 109 I C -0.683 175.306 176.117 -0.212 0.000 1.427 109 I CA -0.310 60.883 61.300 -0.177 0.000 0.836 109 I CB -0.226 37.714 38.000 -0.100 0.000 2.115 109 I HN 0.287 nan 8.210 nan 0.000 0.578 110 F N 0.068 119.861 119.950 -0.262 0.000 2.410 110 F HA 0.646 5.173 4.527 0.000 0.000 0.334 110 F C 0.451 176.245 175.800 -0.010 0.000 1.134 110 F CA -0.142 57.784 58.000 -0.124 0.000 1.227 110 F CB 0.403 39.406 39.000 0.006 0.000 1.194 110 F HN -0.083 nan 8.300 nan 0.000 0.571 111 T N 0.517 114.987 114.554 -0.141 0.000 2.889 111 T HA 0.244 4.594 4.350 0.000 0.000 0.278 111 T C 0.187 174.893 174.700 0.011 0.000 0.995 111 T CA -0.508 61.480 62.100 -0.187 0.000 0.966 111 T CB 1.456 70.123 68.868 -0.336 0.000 1.237 111 T HN 0.692 nan 8.240 nan 0.000 0.591 112 S N -0.001 115.791 115.700 0.154 0.000 2.601 112 S HA 0.125 4.595 4.470 0.000 0.000 0.244 112 S C -0.177 174.491 174.600 0.115 0.000 1.001 112 S CA -0.437 57.890 58.200 0.212 0.000 0.984 112 S CB -0.404 63.049 63.200 0.422 0.000 0.842 112 S HN 0.490 nan 8.310 nan 0.000 0.474 113 D N 2.582 123.014 120.400 0.053 0.000 2.385 113 D HA 0.042 4.682 4.640 0.000 0.000 0.260 113 D C 0.432 176.757 176.300 0.041 0.000 1.326 113 D CA 0.344 54.368 54.000 0.039 0.000 1.023 113 D CB 0.677 41.480 40.800 0.005 0.000 1.083 113 D HN 0.543 nan 8.370 nan 0.000 0.517 114 Q N 1.474 121.304 119.800 0.050 0.000 2.265 114 Q HA 0.025 4.365 4.340 0.000 0.000 0.217 114 Q C 0.979 176.998 176.000 0.031 0.000 0.916 114 Q CA 0.344 56.171 55.803 0.040 0.000 0.948 114 Q CB 0.503 29.268 28.738 0.045 0.000 1.020 114 Q HN 0.210 nan 8.270 nan 0.000 0.462 115 K N -0.078 120.339 120.400 0.028 0.000 2.477 115 K HA 0.096 4.416 4.320 0.000 0.000 0.208 115 K C -0.233 176.377 176.600 0.018 0.000 1.117 115 K CA -0.131 56.170 56.287 0.022 0.000 1.039 115 K CB 0.803 33.318 32.500 0.024 0.000 0.937 115 K HN 0.129 nan 8.250 nan 0.000 0.570 116 N N 2.668 121.378 118.700 0.017 0.000 2.708 116 N HA -0.219 4.521 4.740 0.000 0.000 0.251 116 N C -0.696 174.820 175.510 0.009 0.000 1.017 116 N CA 1.244 54.302 53.050 0.013 0.000 0.742 116 N CB -0.712 37.783 38.487 0.013 0.000 0.943 116 N HN 0.354 nan 8.380 nan 0.000 0.539 117 K N 0.000 120.405 120.400 0.009 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.292 56.287 0.008 0.000 0.838 117 K CB 0.000 32.507 32.500 0.012 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543