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 1va7_1_C DATA FIRST_RESID 3 DATA SEQUENCE DPKFEAAYDF PGSGSSSELP LKKGDIVFIS RDEPSGWSLA KLLDGSKEGW DATA SEQUENCE VPTAYMTPYK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.441 176.300 0.234 0.000 2.045 3 D CA 0.000 54.017 54.000 0.028 0.000 0.868 3 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 4 P HA 0.442 nan 4.420 nan 0.000 0.281 4 P C -1.077 176.474 177.300 0.418 0.000 1.249 4 P CA -0.548 62.737 63.100 0.308 0.000 0.810 4 P CB 1.055 32.924 31.700 0.282 0.000 1.008 5 K N 1.535 122.035 120.400 0.166 0.000 2.185 5 K HA 0.547 4.867 4.320 0.001 0.000 0.269 5 K C -0.693 175.870 176.600 -0.063 0.000 0.987 5 K CA -0.333 55.983 56.287 0.049 0.000 0.865 5 K CB 1.086 33.534 32.500 -0.087 0.000 1.090 5 K HN 0.350 nan 8.250 nan 0.000 0.450 6 F N 0.706 120.649 119.950 -0.011 0.000 2.563 6 F HA 0.285 4.813 4.527 0.001 0.000 0.316 6 F C 0.276 176.074 175.800 -0.004 0.000 1.076 6 F CA -0.846 57.179 58.000 0.041 0.000 0.921 6 F CB 2.095 41.126 39.000 0.052 0.000 1.209 6 F HN 0.418 nan 8.300 nan 0.000 0.462 7 E N 1.473 121.797 120.200 0.206 0.000 2.166 7 E HA 0.632 4.982 4.350 0.001 0.000 0.275 7 E C -1.008 175.679 176.600 0.146 0.000 0.941 7 E CA -0.918 55.556 56.400 0.124 0.000 0.784 7 E CB 1.615 31.410 29.700 0.158 0.000 1.115 7 E HN 0.720 nan 8.360 nan 0.000 0.399 8 A N 3.095 125.979 122.820 0.106 0.000 2.454 8 A HA 0.385 4.706 4.320 0.001 0.000 0.260 8 A C 0.603 178.225 177.584 0.063 0.000 1.106 8 A CA 0.574 52.687 52.037 0.127 0.000 0.780 8 A CB 0.647 19.721 19.000 0.124 0.000 1.044 8 A HN 0.734 nan 8.150 nan 0.000 0.498 9 A N 2.768 125.623 122.820 0.059 0.000 2.169 9 A HA 0.486 4.806 4.320 0.001 0.000 0.210 9 A C 0.180 177.528 177.584 -0.394 0.000 1.168 9 A CA 0.559 52.514 52.037 -0.136 0.000 0.813 9 A CB 0.134 19.067 19.000 -0.112 0.000 0.861 9 A HN 0.777 nan 8.150 nan 0.000 0.481 10 Y N -0.330 119.800 120.300 -0.284 0.000 2.553 10 Y HA 0.424 4.975 4.550 0.002 0.000 0.347 10 Y C -0.836 174.877 175.900 -0.311 0.000 1.019 10 Y CA -1.561 56.255 58.100 -0.473 0.000 1.032 10 Y CB 0.994 38.784 38.460 -1.116 0.000 1.284 10 Y HN -0.025 nan 8.280 nan 0.000 0.466 11 D N 1.639 122.039 120.400 -0.001 0.000 2.472 11 D HA 0.011 4.651 4.640 0.001 0.000 0.237 11 D C -0.970 175.491 176.300 0.268 0.000 1.141 11 D CA 0.839 54.901 54.000 0.103 0.000 0.875 11 D CB 0.352 41.197 40.800 0.075 0.000 1.192 11 D HN 0.381 nan 8.370 nan 0.000 0.450 12 F N 4.033 124.104 119.950 0.201 0.000 2.686 12 F HA 0.319 4.846 4.527 -0.000 0.000 0.365 12 F C -2.094 173.818 175.800 0.186 0.000 1.196 12 F CA -2.296 55.881 58.000 0.295 0.000 1.198 12 F CB 1.521 40.758 39.000 0.395 0.000 1.454 12 F HN 0.106 nan 8.300 nan 0.000 0.539 13 P HA 0.150 nan 4.420 nan 0.000 0.226 13 P C 1.037 178.064 177.300 -0.454 0.000 1.153 13 P CA 1.500 64.463 63.100 -0.228 0.000 0.777 13 P CB 0.045 31.688 31.700 -0.095 0.000 0.794 14 G N 0.497 108.776 108.800 -0.868 0.000 2.601 14 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 14 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 14 G C 0.890 175.648 174.900 -0.237 0.000 1.294 14 G CA 0.592 45.218 45.100 -0.791 0.000 0.912 14 G HN 0.428 nan 8.290 nan 0.000 0.574 15 S N -1.469 114.165 115.700 -0.109 0.000 2.520 15 S HA 0.482 4.952 4.470 0.001 0.000 0.219 15 S C 2.048 176.628 174.600 -0.034 0.000 1.028 15 S CA 1.317 59.497 58.200 -0.034 0.000 0.921 15 S CB 0.899 64.108 63.200 0.014 0.000 0.844 15 S HN 2.913 nan 8.310 nan 0.000 0.495 16 G N 0.912 109.686 108.800 -0.043 0.000 2.184 16 G HA2 -0.207 3.753 3.960 0.001 0.000 0.206 16 G HA3 -0.207 3.753 3.960 0.001 0.000 0.206 16 G C 0.105 175.000 174.900 -0.007 0.000 0.995 16 G CA 0.093 45.178 45.100 -0.025 0.000 0.651 16 G HN 0.831 nan 8.290 nan 0.000 0.511 17 S N 0.586 116.286 115.700 -0.001 0.000 2.568 17 S HA 0.465 4.936 4.470 0.001 0.000 0.282 17 S C 1.835 176.448 174.600 0.022 0.000 1.338 17 S CA 0.926 59.130 58.200 0.006 0.000 1.045 17 S CB 0.863 64.062 63.200 -0.002 0.000 0.873 17 S HN 1.343 nan 8.310 nan 0.000 0.516 18 S N 2.817 118.529 115.700 0.020 0.000 2.562 18 S HA 0.051 4.521 4.470 0.001 0.000 0.221 18 S C 1.469 176.096 174.600 0.045 0.000 0.975 18 S CA 0.291 58.508 58.200 0.028 0.000 0.918 18 S CB 0.019 63.230 63.200 0.018 0.000 0.772 18 S HN 0.524 nan 8.310 nan 0.000 0.531 19 S N 1.208 116.939 115.700 0.053 0.000 2.527 19 S HA 0.175 4.646 4.470 0.001 0.000 0.222 19 S C 0.412 175.108 174.600 0.160 0.000 0.985 19 S CA 0.161 58.425 58.200 0.107 0.000 0.921 19 S CB 0.013 63.250 63.200 0.063 0.000 0.772 19 S HN 0.635 nan 8.310 nan 0.000 0.529 20 E N 0.522 120.799 120.200 0.128 0.000 2.214 20 E HA 0.441 4.791 4.350 0.001 0.000 0.274 20 E C -1.179 175.553 176.600 0.219 0.000 0.977 20 E CA -0.507 56.029 56.400 0.227 0.000 0.827 20 E CB 1.312 31.157 29.700 0.242 0.000 1.130 20 E HN -0.007 nan 8.360 nan 0.000 0.394 21 L N 4.861 126.268 121.223 0.307 0.000 2.295 21 L HA 0.411 4.751 4.340 0.001 0.000 0.281 21 L C -2.590 174.495 176.870 0.358 0.000 1.018 21 L CA -2.012 52.970 54.840 0.237 0.000 0.841 21 L CB 0.974 43.133 42.059 0.166 0.000 1.218 21 L HN 0.291 nan 8.230 nan 0.000 0.424 22 P HA 0.225 nan 4.420 nan 0.000 0.267 22 P C -1.057 176.368 177.300 0.208 0.000 1.205 22 P CA 0.217 63.412 63.100 0.159 0.000 0.765 22 P CB 0.632 32.348 31.700 0.027 0.000 0.828 23 L N 3.103 124.498 121.223 0.287 0.000 2.323 23 L HA 0.556 4.897 4.340 0.001 0.000 0.265 23 L C 0.580 177.548 176.870 0.163 0.000 1.012 23 L CA -1.050 53.927 54.840 0.228 0.000 0.820 23 L CB 1.617 43.853 42.059 0.296 0.000 1.334 23 L HN 0.150 nan 8.230 nan 0.000 0.427 24 K N 0.849 121.312 120.400 0.105 0.000 2.245 24 K HA 0.409 4.730 4.320 0.001 0.000 0.234 24 K C -0.743 175.893 176.600 0.061 0.000 1.021 24 K CA -0.900 55.430 56.287 0.072 0.000 0.898 24 K CB 1.328 33.851 32.500 0.039 0.000 1.163 24 K HN 0.368 nan 8.250 nan 0.000 0.459 25 K N -0.061 120.355 120.400 0.027 0.000 2.350 25 K HA 0.192 4.513 4.320 0.001 0.000 0.279 25 K C 0.585 177.183 176.600 -0.004 0.000 1.027 25 K CA 1.076 57.361 56.287 -0.003 0.000 0.969 25 K CB 0.178 32.650 32.500 -0.046 0.000 0.954 25 K HN 0.734 nan 8.250 nan 0.000 0.474 26 G N 2.890 111.689 108.800 -0.002 0.000 2.195 26 G HA2 -0.214 3.746 3.960 0.001 0.000 0.246 26 G HA3 -0.214 3.746 3.960 0.001 0.000 0.246 26 G C -0.288 174.602 174.900 -0.017 0.000 0.984 26 G CA 0.125 45.224 45.100 -0.001 0.000 0.633 26 G HN 0.708 nan 8.290 nan 0.000 0.525 27 D N 0.277 120.672 120.400 -0.008 0.000 2.423 27 D HA 0.517 5.157 4.640 0.001 0.000 0.238 27 D C 0.792 177.050 176.300 -0.071 0.000 1.142 27 D CA 0.475 54.458 54.000 -0.028 0.000 0.884 27 D CB 0.730 41.540 40.800 0.016 0.000 1.199 27 D HN 0.372 nan 8.370 nan 0.000 0.438 28 I N 1.653 122.135 120.570 -0.146 0.000 2.436 28 I HA 0.375 4.545 4.170 0.001 0.000 0.289 28 I C -0.145 175.831 176.117 -0.235 0.000 1.010 28 I CA -0.877 60.272 61.300 -0.251 0.000 1.098 28 I CB 1.657 39.364 38.000 -0.489 0.000 1.266 28 I HN 0.098 nan 8.210 nan 0.000 0.434 29 V N 1.808 121.606 119.914 -0.194 0.000 3.167 29 V HA 0.621 4.741 4.120 0.001 0.000 0.310 29 V C -0.988 174.975 176.094 -0.219 0.000 1.207 29 V CA -0.865 61.325 62.300 -0.184 0.000 1.059 29 V CB 2.088 33.901 31.823 -0.018 0.000 1.079 29 V HN 0.404 nan 8.190 nan 0.000 0.446 30 F N 0.816 120.802 119.950 0.059 0.000 2.403 30 F HA 0.754 5.282 4.527 0.001 0.000 0.326 30 F C 0.345 176.175 175.800 0.049 0.000 1.081 30 F CA -1.024 57.028 58.000 0.087 0.000 1.041 30 F CB 1.375 40.398 39.000 0.038 0.000 1.234 30 F HN 0.318 nan 8.300 nan 0.000 0.503 31 I N 1.277 122.015 120.570 0.281 0.000 2.478 31 I HA 0.156 4.327 4.170 0.001 0.000 0.287 31 I C 0.259 176.397 176.117 0.034 0.000 1.042 31 I CA -0.242 61.076 61.300 0.031 0.000 1.067 31 I CB 2.217 40.054 38.000 -0.272 0.000 1.233 31 I HN 0.719 nan 8.210 nan 0.000 0.431 32 S N 6.048 121.728 115.700 -0.033 0.000 2.502 32 S HA 0.295 4.765 4.470 0.001 0.000 0.228 32 S C 0.769 175.344 174.600 -0.042 0.000 1.061 32 S CA -0.104 58.073 58.200 -0.038 0.000 0.935 32 S CB 0.440 63.596 63.200 -0.074 0.000 0.809 32 S HN 0.665 nan 8.310 nan 0.000 0.510 33 R N 1.153 121.610 120.500 -0.072 0.000 2.621 33 R HA 0.554 4.895 4.340 0.001 0.000 0.284 33 R C -1.902 174.429 176.300 0.052 0.000 0.998 33 R CA -0.614 55.484 56.100 -0.003 0.000 0.895 33 R CB 1.504 31.817 30.300 0.021 0.000 1.195 33 R HN 0.286 nan 8.270 nan 0.000 0.450 34 D N 2.041 122.490 120.400 0.080 0.000 2.256 34 D HA 0.264 4.904 4.640 0.001 0.000 0.246 34 D C -0.366 176.028 176.300 0.156 0.000 1.042 34 D CA -0.391 53.674 54.000 0.109 0.000 0.841 34 D CB 2.339 43.154 40.800 0.025 0.000 1.223 34 D HN 0.329 nan 8.370 nan 0.000 0.470 35 E N 0.973 121.283 120.200 0.183 0.000 2.281 35 E HA 0.251 4.601 4.350 0.001 0.000 0.262 35 E C -1.590 175.039 176.600 0.049 0.000 0.933 35 E CA -1.751 54.716 56.400 0.112 0.000 0.809 35 E CB 2.498 32.243 29.700 0.074 0.000 1.242 35 E HN 0.118 nan 8.360 nan 0.000 0.418 36 P HA -0.124 nan 4.420 nan 0.000 0.223 36 P C 1.211 178.502 177.300 -0.015 0.000 1.151 36 P CA 0.945 64.044 63.100 -0.001 0.000 0.787 36 P CB 0.157 31.856 31.700 -0.001 0.000 0.788 37 S N -0.523 115.178 115.700 0.002 0.000 2.420 37 S HA -0.012 4.459 4.470 0.001 0.000 0.237 37 S C 1.746 176.312 174.600 -0.056 0.000 1.023 37 S CA 1.357 59.571 58.200 0.023 0.000 0.991 37 S CB -1.481 61.788 63.200 0.116 0.000 0.792 37 S HN 0.363 nan 8.310 nan 0.000 0.488 38 G N -0.974 107.767 108.800 -0.098 0.000 2.159 38 G HA2 -0.156 3.805 3.960 0.001 0.000 0.170 38 G HA3 -0.156 3.805 3.960 0.001 0.000 0.170 38 G C -0.375 174.295 174.900 -0.384 0.000 1.007 38 G CA -0.375 44.562 45.100 -0.271 0.000 0.672 38 G HN 0.457 nan 8.290 nan 0.000 0.507 39 W N 0.597 121.831 121.300 -0.110 0.000 2.627 39 W HA 0.762 5.421 4.660 -0.001 0.000 0.339 39 W C 0.289 176.923 176.519 0.192 0.000 1.058 39 W CA -0.775 56.552 57.345 -0.030 0.000 1.223 39 W CB 2.149 31.516 29.460 -0.155 0.000 1.389 39 W HN 0.104 nan 8.180 nan 0.000 0.541 40 S N 2.057 118.067 115.700 0.516 0.000 2.500 40 S HA 0.432 4.902 4.470 0.001 0.000 0.301 40 S C -1.330 173.379 174.600 0.181 0.000 1.092 40 S CA -0.707 57.674 58.200 0.303 0.000 1.030 40 S CB 0.973 64.182 63.200 0.015 0.000 1.031 40 S HN 0.362 nan 8.310 nan 0.000 0.483 41 L N 4.318 125.405 121.223 -0.226 0.000 2.363 41 L HA 0.609 4.950 4.340 0.001 0.000 0.286 41 L C 0.102 176.790 176.870 -0.304 0.000 1.106 41 L CA 0.168 54.603 54.840 -0.674 0.000 0.859 41 L CB -0.271 41.155 42.059 -1.055 0.000 1.223 41 L HN 0.718 nan 8.230 nan 0.000 0.446 42 A N 5.420 128.122 122.820 -0.196 0.000 2.312 42 A HA 0.688 5.008 4.320 0.001 0.000 0.328 42 A C -0.480 177.082 177.584 -0.037 0.000 1.158 42 A CA -0.701 51.300 52.037 -0.061 0.000 0.821 42 A CB 0.762 19.762 19.000 -0.000 0.000 1.170 42 A HN 0.650 nan 8.150 nan 0.000 0.490 43 K N 2.169 122.601 120.400 0.052 0.000 2.397 43 K HA 0.576 4.896 4.320 0.001 0.000 0.253 43 K C -0.757 175.916 176.600 0.120 0.000 0.932 43 K CA -0.584 55.757 56.287 0.089 0.000 0.795 43 K CB 1.155 33.733 32.500 0.130 0.000 1.159 43 K HN 0.751 nan 8.250 nan 0.000 0.424 44 L N 4.472 125.739 121.223 0.074 0.000 2.479 44 L HA -0.022 4.319 4.340 0.001 0.000 0.270 44 L C 1.641 178.560 176.870 0.081 0.000 1.236 44 L CA 0.024 54.885 54.840 0.036 0.000 0.823 44 L CB 0.210 42.285 42.059 0.026 0.000 1.098 44 L HN 0.726 nan 8.230 nan 0.000 0.500 45 L N 0.507 121.711 121.223 -0.032 0.000 2.141 45 L HA -0.162 4.178 4.340 0.001 0.000 0.209 45 L C 1.864 178.835 176.870 0.169 0.000 1.094 45 L CA 0.932 55.771 54.840 -0.002 0.000 0.763 45 L CB -0.492 41.465 42.059 -0.170 0.000 0.908 45 L HN 0.804 nan 8.230 nan 0.000 0.437 46 D N -0.418 120.032 120.400 0.084 0.000 2.349 46 D HA -0.016 4.624 4.640 0.001 0.000 0.224 46 D C 1.476 177.823 176.300 0.078 0.000 1.029 46 D CA 0.837 54.882 54.000 0.076 0.000 0.879 46 D CB 0.025 40.848 40.800 0.038 0.000 0.906 46 D HN 0.267 nan 8.370 nan 0.000 0.528 47 G N 0.203 109.063 108.800 0.101 0.000 2.159 47 G HA2 -0.362 3.599 3.960 0.001 0.000 0.256 47 G HA3 -0.362 3.599 3.960 0.001 0.000 0.256 47 G C 1.146 176.070 174.900 0.040 0.000 0.977 47 G CA 0.950 46.094 45.100 0.074 0.000 0.652 47 G HN 0.664 nan 8.290 nan 0.000 0.531 48 S N -1.117 114.605 115.700 0.036 0.000 2.436 48 S HA 0.296 4.766 4.470 0.001 0.000 0.228 48 S C 0.884 175.494 174.600 0.018 0.000 1.014 48 S CA 1.340 59.553 58.200 0.022 0.000 0.950 48 S CB 0.398 63.610 63.200 0.020 0.000 0.784 48 S HN 0.581 nan 8.310 nan 0.000 0.504 49 K N 0.490 120.903 120.400 0.021 0.000 2.464 49 K HA 0.505 4.825 4.320 0.001 0.000 0.253 49 K C -1.496 175.110 176.600 0.009 0.000 0.933 49 K CA -0.398 55.899 56.287 0.016 0.000 0.801 49 K CB 2.511 35.025 32.500 0.023 0.000 1.271 49 K HN 0.242 nan 8.250 nan 0.000 0.430 50 E N 0.925 121.118 120.200 -0.012 0.000 2.256 50 E HA 0.655 5.006 4.350 0.001 0.000 0.268 50 E C -1.192 175.366 176.600 -0.070 0.000 0.877 50 E CA -0.776 55.593 56.400 -0.052 0.000 0.757 50 E CB 1.887 31.539 29.700 -0.079 0.000 1.183 50 E HN 0.787 nan 8.360 nan 0.000 0.418 51 G N 2.794 111.530 108.800 -0.107 0.000 2.489 51 G HA2 0.266 4.227 3.960 0.001 0.000 0.291 51 G HA3 0.266 4.227 3.960 0.001 0.000 0.291 51 G C -1.914 172.938 174.900 -0.080 0.000 1.487 51 G CA -1.025 44.022 45.100 -0.087 0.000 0.795 51 G HN 0.421 nan 8.290 nan 0.000 0.513 52 W N 0.164 121.470 121.300 0.010 0.000 2.202 52 W HA 0.519 5.180 4.660 0.002 0.000 0.332 52 W C 0.702 177.314 176.519 0.155 0.000 1.263 52 W CA 0.068 57.428 57.345 0.025 0.000 1.223 52 W CB 1.600 30.947 29.460 -0.189 0.000 1.128 52 W HN 0.539 nan 8.180 nan 0.000 0.573 53 V N 0.698 120.895 119.914 0.472 0.000 3.078 53 V HA 0.637 4.757 4.120 0.001 0.000 0.311 53 V C -2.823 173.252 176.094 -0.031 0.000 1.138 53 V CA -3.589 58.776 62.300 0.108 0.000 1.007 53 V CB 1.887 33.712 31.823 0.004 0.000 1.045 53 V HN 0.283 nan 8.190 nan 0.000 0.432 54 P HA 0.225 nan 4.420 nan 0.000 0.265 54 P C 0.914 177.921 177.300 -0.488 0.000 1.222 54 P CA 0.420 62.964 63.100 -0.927 0.000 0.767 54 P CB 0.622 31.474 31.700 -1.413 0.000 0.801 55 T N 2.713 117.058 114.554 -0.348 0.000 2.778 55 T HA -0.242 4.108 4.350 0.001 0.000 0.269 55 T C 1.793 176.413 174.700 -0.134 0.000 1.050 55 T CA 2.045 64.034 62.100 -0.185 0.000 1.137 55 T CB -0.414 68.367 68.868 -0.144 0.000 0.860 55 T HN 0.429 nan 8.240 nan 0.000 0.468 56 A N 0.519 123.209 122.820 -0.217 0.000 1.972 56 A HA -0.088 4.233 4.320 0.001 0.000 0.219 56 A C 1.797 179.478 177.584 0.161 0.000 1.169 56 A CA 1.167 53.154 52.037 -0.083 0.000 0.635 56 A CB -0.744 18.136 19.000 -0.200 0.000 0.810 56 A HN 0.540 nan 8.150 nan 0.000 0.446 57 Y N -0.779 119.502 120.300 -0.031 0.000 2.583 57 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 57 Y C 0.761 176.752 175.900 0.151 0.000 1.157 57 Y CA -0.227 57.956 58.100 0.139 0.000 1.315 57 Y CB -0.294 38.225 38.460 0.098 0.000 1.021 57 Y HN 0.187 nan 8.280 nan 0.000 0.536 58 M N 0.170 119.917 119.600 0.244 0.000 2.149 58 M HA 0.293 4.773 4.480 0.001 0.000 0.342 58 M C 0.056 176.551 176.300 0.324 0.000 1.068 58 M CA -0.001 55.443 55.300 0.240 0.000 0.991 58 M CB 1.563 34.215 32.600 0.086 0.000 1.596 58 M HN -0.092 nan 8.290 nan 0.000 0.439 59 T N 4.338 119.109 114.554 0.362 0.000 2.861 59 T HA 0.619 4.969 4.350 0.001 0.000 0.287 59 T C -2.705 172.104 174.700 0.182 0.000 1.003 59 T CA -1.707 60.562 62.100 0.281 0.000 0.977 59 T CB 1.752 70.713 68.868 0.155 0.000 0.996 59 T HN 0.278 nan 8.240 nan 0.000 0.448 60 P HA 0.063 nan 4.420 nan 0.000 0.263 60 P C -1.384 175.832 177.300 -0.139 0.000 1.175 60 P CA 0.028 62.907 63.100 -0.369 0.000 0.761 60 P CB 0.009 31.555 31.700 -0.256 0.000 0.794 61 Y N 3.972 124.100 120.300 -0.287 0.000 2.376 61 Y HA 0.570 5.121 4.550 0.001 0.000 0.325 61 Y C 0.199 176.023 175.900 -0.126 0.000 1.199 61 Y CA -0.018 57.987 58.100 -0.158 0.000 1.206 61 Y CB 1.041 39.415 38.460 -0.144 0.000 1.229 61 Y HN 0.234 nan 8.280 nan 0.000 0.480 62 K N 0.000 119.738 120.400 -1.103 0.000 2.780 62 K HA 0.000 4.320 4.320 0.001 0.000 0.191 62 K CA 0.000 55.689 56.287 -0.997 0.000 0.838 62 K CB 0.000 32.252 32.500 -0.414 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543