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 1e6g_1_A DATA FIRST_RESID 4 DATA SEQUENCE TGKELVLVLY DYQEKSPREL TIKKGDILTL LNSTNKDWWK VEVNDRQGFI DATA SEQUENCE PAAYLKKLD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.691 174.700 -0.014 0.000 1.109 4 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 4 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 5 G N 1.670 110.462 108.800 -0.014 0.000 3.909 5 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 5 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 5 G C 0.682 175.569 174.900 -0.022 0.000 1.404 5 G CA 1.370 46.461 45.100 -0.016 0.000 0.905 5 G HN 0.963 nan 8.290 nan 0.000 0.589 6 K N 1.712 122.095 120.400 -0.027 0.000 3.040 6 K HA 0.249 4.569 4.320 0.001 0.000 0.353 6 K C 0.321 176.895 176.600 -0.042 0.000 1.045 6 K CA 0.349 56.614 56.287 -0.037 0.000 1.127 6 K CB -0.179 32.294 32.500 -0.044 0.000 1.003 6 K HN 0.488 nan 8.250 nan 0.000 0.438 7 E N 0.728 120.893 120.200 -0.059 0.000 2.376 7 E HA 0.078 4.428 4.350 0.001 0.000 0.266 7 E C -0.469 176.100 176.600 -0.051 0.000 1.009 7 E CA -0.301 56.059 56.400 -0.066 0.000 0.902 7 E CB 0.550 30.187 29.700 -0.106 0.000 0.972 7 E HN 0.200 nan 8.360 nan 0.000 0.439 8 L N 3.246 124.448 121.223 -0.035 0.000 2.331 8 L HA 0.464 4.805 4.340 0.001 0.000 0.275 8 L C -0.071 176.795 176.870 -0.006 0.000 1.022 8 L CA -0.782 54.047 54.840 -0.018 0.000 0.812 8 L CB 1.535 43.587 42.059 -0.011 0.000 1.257 8 L HN 0.368 nan 8.230 nan 0.000 0.435 9 V N 0.973 120.895 119.914 0.013 0.000 2.914 9 V HA 0.624 4.744 4.120 0.001 0.000 0.314 9 V C -0.707 175.410 176.094 0.038 0.000 1.084 9 V CA -1.069 61.257 62.300 0.043 0.000 0.963 9 V CB 2.378 34.255 31.823 0.090 0.000 1.025 9 V HN 0.535 nan 8.190 nan 0.000 0.432 10 L N 3.494 124.739 121.223 0.035 0.000 2.295 10 L HA 0.698 5.038 4.340 0.001 0.000 0.285 10 L C -0.219 176.656 176.870 0.008 0.000 1.035 10 L CA -0.185 54.661 54.840 0.010 0.000 0.806 10 L CB 1.677 43.728 42.059 -0.013 0.000 1.214 10 L HN 0.634 nan 8.230 nan 0.000 0.426 11 V N 7.136 127.055 119.914 0.008 0.000 2.408 11 V HA 0.120 4.240 4.120 0.001 0.000 0.267 11 V C 1.298 177.346 176.094 -0.077 0.000 1.047 11 V CA -0.163 62.148 62.300 0.018 0.000 0.937 11 V CB 0.896 32.760 31.823 0.068 0.000 0.999 11 V HN 0.835 nan 8.190 nan 0.000 0.472 12 L N 4.789 125.888 121.223 -0.206 0.000 2.131 12 L HA 0.124 4.465 4.340 0.001 0.000 0.206 12 L C -0.012 176.428 176.870 -0.716 0.000 1.087 12 L CA 1.213 55.713 54.840 -0.566 0.000 0.767 12 L CB -0.189 41.349 42.059 -0.868 0.000 0.917 12 L HN 0.560 nan 8.230 nan 0.000 0.441 13 Y N -1.212 119.107 120.300 0.031 0.000 2.562 13 Y HA 0.253 4.804 4.550 0.002 0.000 0.345 13 Y C -0.569 175.486 175.900 0.258 0.000 1.045 13 Y CA -2.168 55.982 58.100 0.084 0.000 1.028 13 Y CB 0.733 39.170 38.460 -0.037 0.000 1.297 13 Y HN -0.038 nan 8.280 nan 0.000 0.463 14 D N 1.103 121.720 120.400 0.362 0.000 2.338 14 D HA 0.024 4.665 4.640 0.001 0.000 0.255 14 D C -1.030 175.480 176.300 0.351 0.000 1.237 14 D CA 0.041 54.213 54.000 0.287 0.000 0.883 14 D CB 0.813 41.715 40.800 0.170 0.000 1.087 14 D HN 0.626 nan 8.370 nan 0.000 0.485 15 Y N 1.283 121.672 120.300 0.148 0.000 2.387 15 Y HA 0.264 4.815 4.550 0.001 0.000 0.330 15 Y C -0.325 175.578 175.900 0.005 0.000 1.133 15 Y CA -1.081 57.022 58.100 0.006 0.000 1.152 15 Y CB 1.755 40.070 38.460 -0.243 0.000 1.215 15 Y HN 0.280 nan 8.280 nan 0.000 0.466 16 Q N 4.834 124.176 119.800 -0.764 0.000 2.333 16 Q HA 0.211 4.551 4.340 0.001 0.000 0.268 16 Q C -1.203 174.309 176.000 -0.814 0.000 1.007 16 Q CA -0.771 54.694 55.803 -0.563 0.000 0.810 16 Q CB 0.936 29.493 28.738 -0.302 0.000 1.264 16 Q HN 0.713 nan 8.270 nan 0.000 0.452 17 E N 2.821 122.784 120.200 -0.394 0.000 2.481 17 E HA -0.056 4.295 4.350 0.001 0.000 0.263 17 E C -0.559 175.950 176.600 -0.151 0.000 0.992 17 E CA 0.336 56.623 56.400 -0.187 0.000 0.938 17 E CB 0.756 30.438 29.700 -0.031 0.000 0.933 17 E HN 0.689 nan 8.360 nan 0.000 0.453 18 K N 1.156 121.526 120.400 -0.051 0.000 2.450 18 K HA 0.117 4.437 4.320 0.001 0.000 0.206 18 K C 0.077 176.668 176.600 -0.016 0.000 1.148 18 K CA 0.122 56.393 56.287 -0.026 0.000 1.014 18 K CB 1.037 33.554 32.500 0.028 0.000 0.966 18 K HN 0.606 nan 8.250 nan 0.000 0.566 19 S N -0.425 115.263 115.700 -0.021 0.000 2.638 19 S HA 0.363 4.833 4.470 0.001 0.000 0.274 19 S C -2.531 172.044 174.600 -0.041 0.000 1.157 19 S CA -1.179 56.994 58.200 -0.046 0.000 0.826 19 S CB 1.756 64.902 63.200 -0.089 0.000 1.139 19 S HN -0.298 nan 8.310 nan 0.000 0.474 20 P HA -0.112 nan 4.420 nan 0.000 0.217 20 P C 1.343 178.628 177.300 -0.024 0.000 1.148 20 P CA 1.369 64.449 63.100 -0.034 0.000 0.828 20 P CB -0.069 31.605 31.700 -0.043 0.000 0.783 21 R N -0.644 119.821 120.500 -0.059 0.000 2.240 21 R HA 0.123 4.463 4.340 0.001 0.000 0.203 21 R C 0.595 176.945 176.300 0.084 0.000 1.011 21 R CA 0.437 56.519 56.100 -0.030 0.000 1.007 21 R CB -0.352 29.839 30.300 -0.181 0.000 0.911 21 R HN 0.198 nan 8.270 nan 0.000 0.468 22 E N 0.608 120.848 120.200 0.065 0.000 2.312 22 E HA 0.293 4.643 4.350 0.001 0.000 0.259 22 E C -0.599 176.096 176.600 0.158 0.000 1.122 22 E CA -0.667 55.839 56.400 0.177 0.000 0.922 22 E CB 1.025 30.855 29.700 0.217 0.000 1.109 22 E HN -0.030 nan 8.360 nan 0.000 0.442 23 L N 0.397 121.744 121.223 0.206 0.000 2.283 23 L HA 0.453 4.794 4.340 0.001 0.000 0.259 23 L C -0.356 176.605 176.870 0.152 0.000 1.027 23 L CA -0.567 54.360 54.840 0.144 0.000 0.828 23 L CB 2.275 44.414 42.059 0.133 0.000 1.380 23 L HN 0.560 nan 8.230 nan 0.000 0.425 24 T N 2.462 117.071 114.554 0.092 0.000 2.797 24 T HA 0.716 5.067 4.350 0.001 0.000 0.279 24 T C -0.327 174.433 174.700 0.100 0.000 0.991 24 T CA -0.232 61.907 62.100 0.065 0.000 0.979 24 T CB 1.357 70.228 68.868 0.004 0.000 0.943 24 T HN 0.382 nan 8.240 nan 0.000 0.444 25 I N -0.207 120.447 120.570 0.141 0.000 2.934 25 I HA 0.728 4.898 4.170 0.001 0.000 0.306 25 I C -0.651 175.548 176.117 0.136 0.000 1.110 25 I CA -1.191 60.190 61.300 0.134 0.000 1.019 25 I CB 1.810 39.901 38.000 0.152 0.000 1.227 25 I HN 0.314 nan 8.210 nan 0.000 0.434 26 K N 2.261 122.725 120.400 0.107 0.000 2.270 26 K HA 0.387 4.708 4.320 0.001 0.000 0.255 26 K C -0.648 176.007 176.600 0.091 0.000 0.936 26 K CA -0.921 55.426 56.287 0.099 0.000 0.809 26 K CB 1.591 34.132 32.500 0.067 0.000 1.131 26 K HN 0.776 nan 8.250 nan 0.000 0.427 27 K N 1.753 122.211 120.400 0.097 0.000 2.472 27 K HA -0.005 4.315 4.320 0.001 0.000 0.280 27 K C 0.427 177.044 176.600 0.029 0.000 1.028 27 K CA 1.519 57.841 56.287 0.058 0.000 1.045 27 K CB 0.091 32.630 32.500 0.065 0.000 0.902 27 K HN 0.875 nan 8.250 nan 0.000 0.478 28 G N 3.435 112.239 108.800 0.006 0.000 2.231 28 G HA2 -0.165 3.796 3.960 0.001 0.000 0.206 28 G HA3 -0.165 3.796 3.960 0.001 0.000 0.206 28 G C -0.555 174.351 174.900 0.009 0.000 0.996 28 G CA -0.141 44.961 45.100 0.002 0.000 0.645 28 G HN 0.691 nan 8.290 nan 0.000 0.498 29 D N 1.141 121.553 120.400 0.020 0.000 2.210 29 D HA 0.512 5.153 4.640 0.001 0.000 0.249 29 D C 0.511 176.823 176.300 0.020 0.000 1.062 29 D CA -0.093 53.920 54.000 0.023 0.000 0.891 29 D CB 1.356 42.176 40.800 0.034 0.000 1.186 29 D HN 0.117 nan 8.370 nan 0.000 0.432 30 I N 3.166 123.746 120.570 0.016 0.000 2.312 30 I HA 0.278 4.448 4.170 0.001 0.000 0.290 30 I C 0.304 176.430 176.117 0.016 0.000 1.008 30 I CA -0.306 61.002 61.300 0.013 0.000 1.226 30 I CB 0.395 38.398 38.000 0.006 0.000 1.371 30 I HN 0.132 nan 8.210 nan 0.000 0.468 31 L N 4.853 126.088 121.223 0.021 0.000 2.271 31 L HA 0.595 4.935 4.340 0.001 0.000 0.265 31 L C 0.488 177.363 176.870 0.008 0.000 1.013 31 L CA -0.803 54.048 54.840 0.019 0.000 0.820 31 L CB 1.558 43.635 42.059 0.031 0.000 1.352 31 L HN 0.372 nan 8.230 nan 0.000 0.443 32 T N 1.827 116.380 114.554 -0.001 0.000 2.845 32 T HA 0.426 4.777 4.350 0.001 0.000 0.288 32 T C -0.599 174.084 174.700 -0.028 0.000 0.980 32 T CA -0.273 61.817 62.100 -0.016 0.000 1.071 32 T CB 1.240 70.097 68.868 -0.018 0.000 0.941 32 T HN 0.216 nan 8.240 nan 0.000 0.487 33 L N 4.670 125.863 121.223 -0.050 0.000 2.264 33 L HA 0.427 4.768 4.340 0.001 0.000 0.289 33 L C 0.311 177.117 176.870 -0.108 0.000 1.044 33 L CA 0.014 54.804 54.840 -0.084 0.000 0.807 33 L CB 0.250 42.230 42.059 -0.132 0.000 1.192 33 L HN 0.700 nan 8.230 nan 0.000 0.425 34 L N 3.635 124.787 121.223 -0.119 0.000 2.316 34 L HA 0.328 4.669 4.340 0.001 0.000 0.207 34 L C 0.337 177.130 176.870 -0.130 0.000 1.070 34 L CA 0.143 54.917 54.840 -0.111 0.000 0.820 34 L CB 0.003 42.003 42.059 -0.099 0.000 0.992 34 L HN 0.670 nan 8.230 nan 0.000 0.466 35 N N -0.717 117.877 118.700 -0.178 0.000 2.455 35 N HA 0.114 4.855 4.740 0.001 0.000 0.285 35 N C -0.572 174.791 175.510 -0.244 0.000 1.080 35 N CA 0.210 53.167 53.050 -0.155 0.000 0.932 35 N CB 1.957 40.419 38.487 -0.041 0.000 1.610 35 N HN -0.058 nan 8.380 nan 0.000 0.493 36 S N 0.365 115.832 115.700 -0.388 0.000 2.952 36 S HA 0.053 4.523 4.470 0.001 0.000 0.251 36 S C 1.186 175.629 174.600 -0.261 0.000 1.021 36 S CA 0.322 57.995 58.200 -0.878 0.000 1.067 36 S CB -0.453 61.758 63.200 -1.649 0.000 1.002 36 S HN 0.549 nan 8.310 nan 0.000 0.574 37 T N -0.381 114.163 114.554 -0.017 0.000 2.821 37 T HA 0.002 4.353 4.350 0.001 0.000 0.267 37 T C 0.817 175.640 174.700 0.205 0.000 1.046 37 T CA 0.575 62.723 62.100 0.079 0.000 1.139 37 T CB -0.713 68.200 68.868 0.074 0.000 0.871 37 T HN 0.505 nan 8.240 nan 0.000 0.454 38 N N 1.225 120.116 118.700 0.319 0.000 2.518 38 N HA 0.060 4.800 4.740 0.001 0.000 0.266 38 N C 0.721 176.488 175.510 0.428 0.000 1.196 38 N CA -0.150 53.112 53.050 0.354 0.000 0.947 38 N CB 0.899 39.642 38.487 0.426 0.000 1.098 38 N HN 0.325 nan 8.380 nan 0.000 0.450 39 K N 1.603 122.162 120.400 0.265 0.000 2.217 39 K HA -0.031 4.289 4.320 0.001 0.000 0.202 39 K C 0.321 176.908 176.600 -0.021 0.000 1.051 39 K CA 0.993 57.385 56.287 0.174 0.000 0.952 39 K CB 0.367 32.929 32.500 0.104 0.000 0.736 39 K HN 0.560 nan 8.250 nan 0.000 0.453 40 D N -1.367 119.021 120.400 -0.019 0.000 2.423 40 D HA 0.026 4.666 4.640 0.001 0.000 0.212 40 D C -0.317 175.638 176.300 -0.576 0.000 1.060 40 D CA 0.461 54.288 54.000 -0.288 0.000 0.872 40 D CB 0.468 41.156 40.800 -0.187 0.000 1.012 40 D HN 0.072 nan 8.370 nan 0.000 0.503 41 W N 0.513 121.833 121.300 0.034 0.000 2.619 41 W HA 0.325 4.985 4.660 0.000 0.000 0.327 41 W C -0.865 175.947 176.519 0.489 0.000 1.027 41 W CA -0.907 56.560 57.345 0.204 0.000 1.233 41 W CB 1.169 30.825 29.460 0.327 0.000 1.370 41 W HN -0.238 nan 8.180 nan 0.000 0.453 42 W N 3.286 124.746 121.300 0.268 0.000 2.587 42 W HA 0.436 5.098 4.660 0.002 0.000 0.324 42 W C -0.118 176.205 176.519 -0.326 0.000 1.040 42 W CA -2.304 55.044 57.345 0.006 0.000 1.222 42 W CB 1.435 30.881 29.460 -0.022 0.000 1.381 42 W HN 0.106 nan 8.180 nan 0.000 0.483 43 K N 3.095 123.204 120.400 -0.484 0.000 2.276 43 K HA 0.427 4.748 4.320 0.001 0.000 0.285 43 K C -0.098 176.338 176.600 -0.273 0.000 1.062 43 K CA -0.103 55.718 56.287 -0.777 0.000 0.918 43 K CB 0.714 32.659 32.500 -0.925 0.000 1.055 43 K HN 0.396 nan 8.250 nan 0.000 0.477 44 V N 0.235 120.052 119.914 -0.161 0.000 3.184 44 V HA 0.621 4.741 4.120 0.001 0.000 0.308 44 V C -0.997 175.075 176.094 -0.037 0.000 1.243 44 V CA -0.755 61.513 62.300 -0.053 0.000 1.058 44 V CB 1.710 33.545 31.823 0.020 0.000 1.183 44 V HN 0.889 nan 8.190 nan 0.000 0.471 45 E N -0.092 120.103 120.200 -0.007 0.000 2.274 45 E HA 0.639 4.990 4.350 0.001 0.000 0.269 45 E C -2.171 174.439 176.600 0.017 0.000 0.891 45 E CA -0.541 55.860 56.400 0.002 0.000 0.784 45 E CB 2.343 32.038 29.700 -0.007 0.000 1.225 45 E HN 0.742 nan 8.360 nan 0.000 0.412 46 V N 4.932 124.862 119.914 0.026 0.000 2.623 46 V HA 0.354 4.475 4.120 0.001 0.000 0.304 46 V C 0.542 176.652 176.094 0.027 0.000 1.054 46 V CA -0.870 61.448 62.300 0.031 0.000 0.882 46 V CB 1.406 33.256 31.823 0.045 0.000 1.002 46 V HN 0.923 nan 8.190 nan 0.000 0.424 47 N N 3.398 122.111 118.700 0.022 0.000 2.635 47 N HA -0.304 4.437 4.740 0.001 0.000 0.174 47 N C 0.874 176.394 175.510 0.016 0.000 0.435 47 N CA 2.523 55.584 53.050 0.019 0.000 1.657 47 N CB -0.675 37.824 38.487 0.020 0.000 1.371 47 N HN 0.913 nan 8.380 nan 0.000 0.396 48 D N 0.895 121.306 120.400 0.018 0.000 2.369 48 D HA 0.196 4.836 4.640 0.001 0.000 0.231 48 D C 0.668 176.979 176.300 0.018 0.000 0.967 48 D CA 0.719 54.728 54.000 0.016 0.000 0.905 48 D CB 0.516 41.325 40.800 0.015 0.000 1.044 48 D HN 0.169 nan 8.370 nan 0.000 0.487 49 R N 0.393 120.907 120.500 0.023 0.000 2.902 49 R HA 0.537 4.878 4.340 0.001 0.000 0.258 49 R C -0.680 175.638 176.300 0.030 0.000 1.071 49 R CA -0.625 55.491 56.100 0.027 0.000 1.024 49 R CB 1.301 31.619 30.300 0.031 0.000 1.184 49 R HN 0.042 nan 8.270 nan 0.000 0.492 50 Q N -0.599 119.221 119.800 0.032 0.000 2.235 50 Q HA 0.668 5.009 4.340 0.001 0.000 0.256 50 Q C -0.166 175.868 176.000 0.056 0.000 0.951 50 Q CA -0.474 55.345 55.803 0.027 0.000 0.890 50 Q CB 2.206 30.954 28.738 0.017 0.000 1.279 50 Q HN 0.842 nan 8.270 nan 0.000 0.444 51 G N 0.361 109.185 108.800 0.040 0.000 2.349 51 G HA2 0.431 4.391 3.960 0.001 0.000 0.294 51 G HA3 0.431 4.391 3.960 0.001 0.000 0.294 51 G C -1.942 173.001 174.900 0.072 0.000 1.380 51 G CA -0.839 44.340 45.100 0.131 0.000 0.811 51 G HN 0.326 nan 8.290 nan 0.000 0.519 52 F N 0.417 120.449 119.950 0.137 0.000 2.404 52 F HA 0.740 5.267 4.527 0.000 0.000 0.339 52 F C 0.780 176.803 175.800 0.372 0.000 1.105 52 F CA -0.431 57.713 58.000 0.239 0.000 1.087 52 F CB 1.727 40.828 39.000 0.168 0.000 1.143 52 F HN 0.553 nan 8.300 nan 0.000 0.491 53 I N 1.242 122.118 120.570 0.510 0.000 2.969 53 I HA 0.695 4.865 4.170 0.001 0.000 0.307 53 I C -3.040 173.024 176.117 -0.088 0.000 1.149 53 I CA -3.079 58.379 61.300 0.263 0.000 1.008 53 I CB 2.298 40.352 38.000 0.089 0.000 1.232 53 I HN 0.167 nan 8.210 nan 0.000 0.435 54 P HA 0.127 nan 4.420 nan 0.000 0.263 54 P C 0.315 177.262 177.300 -0.589 0.000 1.195 54 P CA 0.082 62.596 63.100 -0.977 0.000 0.762 54 P CB 0.997 32.099 31.700 -0.997 0.000 0.799 55 A N 4.596 126.940 122.820 -0.793 0.000 2.024 55 A HA -0.165 4.156 4.320 0.001 0.000 0.220 55 A C 2.077 179.118 177.584 -0.904 0.000 1.164 55 A CA 2.001 53.255 52.037 -1.306 0.000 0.643 55 A CB -1.372 16.422 19.000 -2.010 0.000 0.806 55 A HN 0.541 nan 8.150 nan 0.000 0.451 56 A N -2.024 120.471 122.820 -0.541 0.000 2.066 56 A HA 0.022 4.342 4.320 0.001 0.000 0.218 56 A C 1.786 179.296 177.584 -0.125 0.000 1.157 56 A CA 1.042 52.902 52.037 -0.296 0.000 0.670 56 A CB -0.598 18.275 19.000 -0.211 0.000 0.804 56 A HN 0.548 nan 8.150 nan 0.000 0.453 57 Y N -0.415 119.729 120.300 -0.260 0.000 2.529 57 Y HA 0.325 4.875 4.550 -0.000 0.000 0.290 57 Y C 0.382 176.212 175.900 -0.116 0.000 1.177 57 Y CA 0.242 58.289 58.100 -0.089 0.000 1.305 57 Y CB -0.105 38.283 38.460 -0.119 0.000 1.047 57 Y HN 0.113 nan 8.280 nan 0.000 0.522 58 L N 0.287 121.496 121.223 -0.022 0.000 2.354 58 L HA 0.447 4.787 4.340 0.001 0.000 0.269 58 L C -0.423 176.483 176.870 0.059 0.000 1.005 58 L CA -1.064 53.801 54.840 0.042 0.000 0.819 58 L CB 2.409 44.575 42.059 0.179 0.000 1.311 58 L HN -0.235 nan 8.230 nan 0.000 0.423 59 K N 2.568 123.015 120.400 0.078 0.000 2.358 59 K HA 0.342 4.663 4.320 0.001 0.000 0.260 59 K C -0.766 175.908 176.600 0.123 0.000 0.956 59 K CA -0.808 55.529 56.287 0.083 0.000 0.834 59 K CB 1.580 34.081 32.500 0.003 0.000 1.102 59 K HN 0.376 nan 8.250 nan 0.000 0.431 60 K N 4.049 124.548 120.400 0.165 0.000 2.412 60 K HA 0.102 4.422 4.320 0.001 0.000 0.284 60 K C -0.617 176.005 176.600 0.035 0.000 1.046 60 K CA 0.135 56.472 56.287 0.084 0.000 0.999 60 K CB 0.342 32.873 32.500 0.051 0.000 0.941 60 K HN 0.516 nan 8.250 nan 0.000 0.474 61 L N 5.619 126.850 121.223 0.013 0.000 2.287 61 L HA 0.266 4.606 4.340 0.001 0.000 0.280 61 L C -0.327 176.537 176.870 -0.009 0.000 1.055 61 L CA -0.617 54.224 54.840 0.002 0.000 0.863 61 L CB 0.550 42.610 42.059 0.000 0.000 1.245 61 L HN 0.661 nan 8.230 nan 0.000 0.432 62 D N 0.000 120.394 120.400 -0.010 0.000 0.000 62 D HA 0.000 4.641 4.640 0.001 0.000 0.000 62 D CA 0.000 53.990 54.000 -0.016 0.000 0.000 62 D CB 0.000 40.789 40.800 -0.018 0.000 0.000 62 D HN 0.000 nan 8.370 nan 0.000 0.000