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 3ej7_1_K DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.380 177.300 0.134 0.000 1.155 1 P CA 0.000 63.149 63.100 0.081 0.000 0.800 1 P CB 0.000 31.741 31.700 0.069 0.000 0.726 2 M N 0.704 120.392 119.600 0.147 0.000 2.324 2 M HA 0.533 5.013 4.480 0.000 0.000 0.288 2 M C -1.108 175.326 176.300 0.222 0.000 1.097 2 M CA -0.003 55.442 55.300 0.242 0.000 0.928 2 M CB 2.030 34.744 32.600 0.189 0.000 1.648 2 M HN 0.169 nan 8.290 nan 0.000 0.460 3 I N 1.600 122.338 120.570 0.280 0.000 2.509 3 I HA 0.761 4.931 4.170 0.000 0.000 0.293 3 I C -0.316 175.919 176.117 0.198 0.000 1.020 3 I CA -0.549 60.903 61.300 0.254 0.000 1.088 3 I CB 2.187 40.399 38.000 0.354 0.000 1.267 3 I HN 0.796 nan 8.210 nan 0.000 0.430 4 S N 4.082 119.855 115.700 0.122 0.000 2.568 4 S HA 0.705 5.175 4.470 0.000 0.000 0.293 4 S C -0.983 173.626 174.600 0.015 0.000 1.089 4 S CA -0.758 57.439 58.200 -0.006 0.000 0.945 4 S CB 2.022 65.241 63.200 0.031 0.000 1.077 4 S HN 0.773 nan 8.310 nan 0.000 0.485 5 C N 2.098 121.352 119.300 -0.076 0.000 2.442 5 C HA 0.610 5.070 4.460 0.000 0.000 0.335 5 C C -1.331 173.655 174.990 -0.007 0.000 1.134 5 C CA -0.438 58.585 59.018 0.008 0.000 1.344 5 C CB -0.619 27.167 27.740 0.076 0.000 1.956 5 C HN 1.011 nan 8.230 nan 0.000 0.438 6 D N 6.616 127.051 120.400 0.059 0.000 2.274 6 D HA 0.686 5.326 4.640 0.000 0.000 0.239 6 D C 0.095 176.511 176.300 0.192 0.000 1.104 6 D CA 0.290 54.378 54.000 0.147 0.000 0.840 6 D CB 1.054 41.958 40.800 0.173 0.000 1.100 6 D HN 0.806 nan 8.370 nan 0.000 0.477 7 M N -0.079 119.567 119.600 0.077 0.000 2.773 7 M HA 0.738 5.218 4.480 0.000 0.000 0.270 7 M C -1.439 174.497 176.300 -0.606 0.000 1.238 7 M CA -1.356 53.742 55.300 -0.337 0.000 0.832 7 M CB 1.526 34.011 32.600 -0.191 0.000 1.672 7 M HN 0.223 nan 8.290 nan 0.000 0.480 8 A N 1.107 123.444 122.820 -0.805 0.000 2.498 8 A HA 0.455 4.775 4.320 0.000 0.000 0.239 8 A C -0.879 176.573 177.584 -0.221 0.000 1.068 8 A CA -0.040 51.687 52.037 -0.516 0.000 0.766 8 A CB -0.377 18.392 19.000 -0.386 0.000 1.003 8 A HN 0.628 nan 8.150 nan 0.000 0.497 9 Y N 0.640 120.902 120.300 -0.062 0.000 2.861 9 Y HA 0.239 4.789 4.550 0.000 0.000 0.344 9 Y C 1.732 177.607 175.900 -0.042 0.000 1.272 9 Y CA 1.861 59.945 58.100 -0.027 0.000 1.502 9 Y CB 0.359 38.820 38.460 0.002 0.000 1.333 9 Y HN 1.104 nan 8.280 nan 0.000 0.634 10 G N 0.367 109.259 108.800 0.153 0.000 3.006 10 G HA2 -0.145 3.815 3.960 0.000 0.000 0.195 10 G HA3 -0.145 3.815 3.960 0.000 0.000 0.195 10 G C -0.067 174.855 174.900 0.037 0.000 1.034 10 G CA -0.859 44.282 45.100 0.068 0.000 0.807 10 G HN 0.395 nan 8.290 nan 0.000 0.469 11 R N 2.229 122.747 120.500 0.030 0.000 2.594 11 R HA 0.465 4.805 4.340 0.000 0.000 0.272 11 R C 0.919 177.235 176.300 0.027 0.000 1.074 11 R CA 0.536 56.647 56.100 0.018 0.000 1.105 11 R CB -0.120 30.187 30.300 0.011 0.000 1.008 11 R HN 0.550 nan 8.270 nan 0.000 0.472 12 T N -1.965 112.600 114.554 0.018 0.000 2.766 12 T HA 0.038 4.388 4.350 0.000 0.000 0.295 12 T C 0.923 175.636 174.700 0.022 0.000 1.024 12 T CA -0.674 61.436 62.100 0.018 0.000 1.018 12 T CB 0.672 69.546 68.868 0.010 0.000 1.002 12 T HN 0.421 nan 8.240 nan 0.000 0.532 13 D N 0.729 121.141 120.400 0.020 0.000 2.149 13 D HA -0.116 4.524 4.640 0.000 0.000 0.198 13 D C 1.861 178.171 176.300 0.017 0.000 0.990 13 D CA 1.429 55.442 54.000 0.022 0.000 0.839 13 D CB -0.075 40.735 40.800 0.017 0.000 0.948 13 D HN 0.704 nan 8.370 nan 0.000 0.460 14 E N 0.961 121.167 120.200 0.010 0.000 2.072 14 E HA -0.126 4.224 4.350 0.000 0.000 0.191 14 E C 2.231 178.833 176.600 0.002 0.000 0.985 14 E CA 0.718 57.120 56.400 0.004 0.000 0.801 14 E CB -0.148 29.552 29.700 0.001 0.000 0.750 14 E HN 0.321 nan 8.360 nan 0.000 0.452 15 Q N 0.458 120.261 119.800 0.006 0.000 2.124 15 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 15 Q C 1.978 177.986 176.000 0.014 0.000 0.977 15 Q CA 1.252 57.058 55.803 0.005 0.000 0.850 15 Q CB -0.046 28.695 28.738 0.006 0.000 0.901 15 Q HN 0.169 nan 8.270 nan 0.000 0.429 16 K N 0.215 120.634 120.400 0.030 0.000 2.097 16 K HA -0.096 4.224 4.320 0.000 0.000 0.205 16 K C 2.088 178.719 176.600 0.051 0.000 1.050 16 K CA 0.876 57.200 56.287 0.062 0.000 0.938 16 K CB -0.025 32.519 32.500 0.073 0.000 0.718 16 K HN 0.099 nan 8.250 nan 0.000 0.442 17 R N 0.289 120.801 120.500 0.021 0.000 2.115 17 R HA -0.034 4.306 4.340 0.000 0.000 0.230 17 R C 2.329 178.603 176.300 -0.043 0.000 1.111 17 R CA 1.065 57.161 56.100 -0.006 0.000 0.976 17 R CB -0.208 30.089 30.300 -0.005 0.000 0.870 17 R HN 0.164 nan 8.270 nan 0.000 0.445 18 A N 1.431 124.230 122.820 -0.035 0.000 1.930 18 A HA -0.106 4.214 4.320 0.000 0.000 0.217 18 A C 2.075 179.611 177.584 -0.080 0.000 1.175 18 A CA 0.770 52.777 52.037 -0.050 0.000 0.627 18 A CB -0.449 18.532 19.000 -0.032 0.000 0.815 18 A HN 0.235 nan 8.150 nan 0.000 0.443 19 L N -0.372 120.810 121.223 -0.068 0.000 2.017 19 L HA -0.127 4.213 4.340 0.000 0.000 0.208 19 L C 2.593 179.290 176.870 -0.288 0.000 1.073 19 L CA 2.443 57.226 54.840 -0.095 0.000 0.745 19 L CB -0.766 41.301 42.059 0.013 0.000 0.894 19 L HN 0.465 nan 8.230 nan 0.000 0.432 20 S N -0.366 115.123 115.700 -0.352 0.000 2.356 20 S HA -0.168 4.302 4.470 0.000 0.000 0.223 20 S C 2.127 176.439 174.600 -0.480 0.000 1.032 20 S CA 1.438 59.197 58.200 -0.735 0.000 1.005 20 S CB -0.180 62.829 63.200 -0.318 0.000 0.867 20 S HN 0.620 nan 8.310 nan 0.000 0.449 21 A N 0.727 123.397 122.820 -0.251 0.000 1.902 21 A HA 0.122 4.442 4.320 0.000 0.000 0.217 21 A C 2.329 179.816 177.584 -0.163 0.000 1.181 21 A CA 1.860 53.795 52.037 -0.169 0.000 0.623 21 A CB -1.599 17.339 19.000 -0.103 0.000 0.818 21 A HN 0.631 nan 8.150 nan 0.000 0.443 22 G N -0.237 108.466 108.800 -0.162 0.000 2.414 22 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 22 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 22 G C 1.560 176.375 174.900 -0.143 0.000 1.188 22 G CA 0.952 45.978 45.100 -0.124 0.000 0.783 22 G HN 0.413 nan 8.290 nan 0.000 0.537 23 L N -0.365 120.728 121.223 -0.216 0.000 2.046 23 L HA -0.046 4.294 4.340 0.000 0.000 0.208 23 L C 2.805 179.568 176.870 -0.179 0.000 1.077 23 L CA 0.291 55.010 54.840 -0.202 0.000 0.747 23 L CB -0.430 41.462 42.059 -0.278 0.000 0.896 23 L HN 0.129 nan 8.230 nan 0.000 0.432 24 L N -0.226 120.856 121.223 -0.235 0.000 2.046 24 L HA -0.197 4.143 4.340 0.000 0.000 0.208 24 L C 2.742 179.559 176.870 -0.088 0.000 1.077 24 L CA 1.619 56.370 54.840 -0.148 0.000 0.747 24 L CB -0.795 41.169 42.059 -0.158 0.000 0.896 24 L HN 0.162 nan 8.230 nan 0.000 0.432 25 R N -0.885 119.561 120.500 -0.090 0.000 2.080 25 R HA -0.161 4.179 4.340 0.000 0.000 0.236 25 R C 2.186 178.459 176.300 -0.045 0.000 1.137 25 R CA 1.891 57.955 56.100 -0.059 0.000 0.943 25 R CB -0.311 29.954 30.300 -0.059 0.000 0.846 25 R HN 0.214 nan 8.270 nan 0.000 0.431 26 V N 0.915 120.799 119.914 -0.050 0.000 2.343 26 V HA -0.245 3.875 4.120 0.000 0.000 0.247 26 V C 2.213 178.294 176.094 -0.021 0.000 1.051 26 V CA 1.643 63.923 62.300 -0.033 0.000 1.036 26 V CB -0.335 31.468 31.823 -0.034 0.000 0.654 26 V HN 0.266 nan 8.190 nan 0.000 0.451 27 I N -0.293 120.263 120.570 -0.022 0.000 2.252 27 I HA -0.167 4.003 4.170 0.000 0.000 0.245 27 I C 2.619 178.734 176.117 -0.002 0.000 1.102 27 I CA 1.459 62.756 61.300 -0.005 0.000 1.385 27 I CB -0.663 37.342 38.000 0.007 0.000 1.064 27 I HN 0.128 nan 8.210 nan 0.000 0.414 28 S N -0.123 115.571 115.700 -0.010 0.000 2.374 28 S HA -0.256 4.214 4.470 0.000 0.000 0.227 28 S C 2.029 176.625 174.600 -0.005 0.000 1.037 28 S CA 1.638 59.834 58.200 -0.006 0.000 1.024 28 S CB -0.265 62.927 63.200 -0.013 0.000 0.861 28 S HN 0.469 nan 8.310 nan 0.000 0.456 29 E N 0.454 120.648 120.200 -0.010 0.000 2.107 29 E HA 0.000 4.350 4.350 0.000 0.000 0.191 29 E C 2.236 178.834 176.600 -0.004 0.000 0.982 29 E CA 0.870 57.265 56.400 -0.008 0.000 0.809 29 E CB -0.186 29.507 29.700 -0.011 0.000 0.756 29 E HN 0.492 nan 8.360 nan 0.000 0.459 30 A N -0.032 122.787 122.820 -0.002 0.000 1.930 30 A HA -0.111 4.209 4.320 0.000 0.000 0.217 30 A C 2.147 179.734 177.584 0.004 0.000 1.175 30 A CA 1.670 53.707 52.037 0.001 0.000 0.627 30 A CB -0.249 18.753 19.000 0.003 0.000 0.815 30 A HN 0.175 nan 8.150 nan 0.000 0.443 31 T N -1.978 112.580 114.554 0.006 0.000 2.990 31 T HA 0.383 4.733 4.350 0.000 0.000 0.250 31 T C 1.379 176.084 174.700 0.008 0.000 1.041 31 T CA 0.863 62.968 62.100 0.009 0.000 1.010 31 T CB 0.422 69.299 68.868 0.014 0.000 1.003 31 T HN 1.341 nan 8.240 nan 0.000 0.499 32 G N 2.055 110.858 108.800 0.005 0.000 2.168 32 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 32 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 32 G C -0.019 174.885 174.900 0.007 0.000 0.977 32 G CA 0.307 45.410 45.100 0.005 0.000 0.659 32 G HN 0.505 nan 8.290 nan 0.000 0.533 33 E N 1.675 121.881 120.200 0.010 0.000 2.338 33 E HA 0.493 4.843 4.350 0.000 0.000 0.272 33 E C -1.509 175.097 176.600 0.011 0.000 1.029 33 E CA -1.740 54.668 56.400 0.013 0.000 0.872 33 E CB 0.930 30.642 29.700 0.020 0.000 1.015 33 E HN 0.245 nan 8.360 nan 0.000 0.417 34 P HA 0.051 nan 4.420 nan 0.000 0.272 34 P C 0.162 177.469 177.300 0.013 0.000 1.230 34 P CA -0.062 63.044 63.100 0.010 0.000 0.788 34 P CB 0.801 32.507 31.700 0.011 0.000 0.949 35 R N 1.334 121.838 120.500 0.006 0.000 2.115 35 R HA -0.231 4.109 4.340 0.000 0.000 0.239 35 R C 2.211 178.524 176.300 0.021 0.000 1.133 35 R CA 2.538 58.641 56.100 0.005 0.000 0.935 35 R CB -0.719 29.578 30.300 -0.005 0.000 0.853 35 R HN 0.667 nan 8.270 nan 0.000 0.433 36 E N 0.369 120.583 120.200 0.023 0.000 2.233 36 E HA -0.215 4.135 4.350 0.000 0.000 0.199 36 E C 1.032 177.663 176.600 0.051 0.000 1.004 36 E CA 1.515 57.936 56.400 0.035 0.000 0.819 36 E CB -0.295 29.421 29.700 0.028 0.000 0.738 36 E HN 0.316 nan 8.360 nan 0.000 0.478 37 N N 0.223 118.951 118.700 0.048 0.000 2.336 37 N HA 0.201 4.942 4.740 0.000 0.000 0.189 37 N C -0.274 175.286 175.510 0.083 0.000 1.113 37 N CA 0.369 53.453 53.050 0.058 0.000 0.858 37 N CB 0.448 38.960 38.487 0.041 0.000 0.970 37 N HN 0.242 nan 8.380 nan 0.000 0.471 38 I N 0.669 121.292 120.570 0.089 0.000 2.362 38 I HA 0.232 4.402 4.170 0.000 0.000 0.289 38 I C -0.665 175.556 176.117 0.173 0.000 0.994 38 I CA -1.014 60.356 61.300 0.118 0.000 1.158 38 I CB 1.166 39.208 38.000 0.070 0.000 1.315 38 I HN -0.129 nan 8.210 nan 0.000 0.451 39 F N 7.917 127.916 119.950 0.081 0.000 2.394 39 F HA 0.567 5.093 4.527 -0.000 0.000 0.340 39 F C -1.168 174.738 175.800 0.176 0.000 1.105 39 F CA -0.507 57.552 58.000 0.098 0.000 1.124 39 F CB 0.986 40.018 39.000 0.054 0.000 1.145 39 F HN 0.301 nan 8.300 nan 0.000 0.505 40 F N 7.034 126.457 119.950 -0.878 0.000 2.547 40 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 40 F C -2.018 173.275 175.800 -0.845 0.000 1.121 40 F CA -1.061 56.582 58.000 -0.596 0.000 0.911 40 F CB 1.501 40.326 39.000 -0.292 0.000 1.179 40 F HN 0.402 nan 8.300 nan 0.000 0.443 41 V N 7.724 126.902 119.914 -1.227 0.000 2.760 41 V HA 0.572 4.692 4.120 0.000 0.000 0.309 41 V C -1.089 174.454 176.094 -0.918 0.000 1.077 41 V CA -0.678 61.084 62.300 -0.896 0.000 0.910 41 V CB 2.075 33.735 31.823 -0.271 0.000 1.008 41 V HN 0.704 nan 8.190 nan 0.000 0.424 42 I N 7.005 127.175 120.570 -0.666 0.000 2.331 42 I HA 0.542 4.712 4.170 0.000 0.000 0.292 42 I C 0.093 176.101 176.117 -0.183 0.000 0.998 42 I CA -0.442 60.643 61.300 -0.358 0.000 1.267 42 I CB 1.227 39.105 38.000 -0.204 0.000 1.386 42 I HN 0.501 nan 8.210 nan 0.000 0.476 43 R N 5.888 126.318 120.500 -0.117 0.000 2.343 43 R HA 0.530 4.870 4.340 0.000 0.000 0.320 43 R C -0.924 175.339 176.300 -0.061 0.000 0.956 43 R CA -0.733 55.326 56.100 -0.068 0.000 0.836 43 R CB 1.819 32.094 30.300 -0.041 0.000 1.151 43 R HN 0.560 nan 8.270 nan 0.000 0.450 44 E N 0.741 120.853 120.200 -0.147 0.000 2.207 44 E HA 0.628 4.978 4.350 0.000 0.000 0.270 44 E C -0.355 175.936 176.600 -0.515 0.000 0.927 44 E CA -0.815 55.357 56.400 -0.379 0.000 0.799 44 E CB 2.333 31.650 29.700 -0.638 0.000 1.172 44 E HN 0.707 nan 8.360 nan 0.000 0.404 45 G N 0.292 108.814 108.800 -0.463 0.000 2.692 45 G HA2 0.394 4.354 3.960 0.000 0.000 0.291 45 G HA3 0.394 4.354 3.960 0.000 0.000 0.291 45 G C -0.747 174.199 174.900 0.076 0.000 1.423 45 G CA -0.701 44.315 45.100 -0.140 0.000 0.843 45 G HN 0.474 nan 8.290 nan 0.000 0.486 46 S N -0.608 115.304 115.700 0.352 0.000 2.614 46 S HA 0.469 4.939 4.470 0.000 0.000 0.265 46 S C 1.852 176.641 174.600 0.314 0.000 1.303 46 S CA 0.547 58.975 58.200 0.381 0.000 1.000 46 S CB 1.183 64.568 63.200 0.309 0.000 0.935 46 S HN 1.637 nan 8.310 nan 0.000 0.551 47 G N 0.860 109.796 108.800 0.228 0.000 2.505 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 47 G C 1.151 176.205 174.900 0.256 0.000 1.145 47 G CA 1.037 46.257 45.100 0.200 0.000 0.761 47 G HN 0.736 nan 8.290 nan 0.000 0.571 48 I N 1.393 122.102 120.570 0.232 0.000 2.423 48 I HA -0.101 4.069 4.170 0.000 0.000 0.254 48 I C 1.610 177.864 176.117 0.228 0.000 1.151 48 I CA 0.883 62.347 61.300 0.273 0.000 1.421 48 I CB -0.226 37.894 38.000 0.199 0.000 1.079 48 I HN 0.017 nan 8.210 nan 0.000 0.431 49 N N -0.465 118.331 118.700 0.160 0.000 2.461 49 N HA 0.048 4.788 4.740 0.000 0.000 0.188 49 N C -0.566 174.732 175.510 -0.352 0.000 1.134 49 N CA 0.439 53.448 53.050 -0.069 0.000 0.878 49 N CB -0.030 38.390 38.487 -0.111 0.000 0.972 49 N HN 0.189 nan 8.380 nan 0.000 0.456 50 F N -0.321 119.570 119.950 -0.098 0.000 2.507 50 F HA 0.427 4.954 4.527 -0.000 0.000 0.325 50 F C -0.096 175.576 175.800 -0.214 0.000 1.116 50 F CA -1.033 56.891 58.000 -0.128 0.000 0.930 50 F CB 1.668 40.625 39.000 -0.072 0.000 1.146 50 F HN -0.398 nan 8.300 nan 0.000 0.447 51 V N 3.247 123.099 119.914 -0.104 0.000 2.350 51 V HA 0.402 4.522 4.120 0.000 0.000 0.285 51 V C -0.574 175.538 176.094 0.030 0.000 1.014 51 V CA -0.758 61.467 62.300 -0.125 0.000 0.831 51 V CB 1.190 32.853 31.823 -0.268 0.000 1.000 51 V HN 0.710 nan 8.190 nan 0.000 0.433 52 E N 3.130 123.379 120.200 0.083 0.000 2.222 52 E HA 0.507 4.858 4.350 0.000 0.000 0.267 52 E C -0.068 176.655 176.600 0.204 0.000 0.884 52 E CA -0.855 55.624 56.400 0.132 0.000 0.764 52 E CB 1.325 31.075 29.700 0.082 0.000 1.169 52 E HN 0.788 nan 8.360 nan 0.000 0.413 53 H N 1.394 120.478 119.070 0.023 0.000 2.861 53 H HA -0.251 4.305 4.556 0.000 0.000 0.289 53 H C 0.875 176.219 175.328 0.028 0.000 1.176 53 H CA 0.546 56.608 56.048 0.022 0.000 1.146 53 H CB -0.821 28.954 29.762 0.021 0.000 1.330 53 H HN 1.072 nan 8.280 nan 0.000 0.379 54 G N -0.193 108.676 108.800 0.115 0.000 2.176 54 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 54 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 54 G C -0.211 174.757 174.900 0.114 0.000 0.979 54 G CA 0.477 45.628 45.100 0.085 0.000 0.641 54 G HN 0.392 nan 8.290 nan 0.000 0.530 55 E N 0.568 120.844 120.200 0.127 0.000 2.234 55 E HA 0.360 4.710 4.350 0.000 0.000 0.266 55 E C -0.125 176.577 176.600 0.171 0.000 0.877 55 E CA -0.727 55.769 56.400 0.160 0.000 0.758 55 E CB 0.747 30.522 29.700 0.125 0.000 1.170 55 E HN 0.537 nan 8.360 nan 0.000 0.415 56 H N 1.937 121.045 119.070 0.063 0.000 2.897 56 H HA 0.110 4.667 4.556 0.000 0.000 0.347 56 H C 0.366 175.738 175.328 0.073 0.000 1.068 56 H CA 0.195 56.289 56.048 0.076 0.000 1.426 56 H CB 0.957 30.756 29.762 0.062 0.000 1.410 56 H HN 0.205 nan 8.280 nan 0.000 0.597 57 L N 5.218 126.558 121.223 0.196 0.000 2.380 57 L HA 0.035 4.375 4.340 0.000 0.000 0.273 57 L C -0.961 175.979 176.870 0.118 0.000 1.138 57 L CA -1.731 53.180 54.840 0.119 0.000 0.832 57 L CB 0.871 42.972 42.059 0.070 0.000 1.124 57 L HN 0.519 nan 8.230 nan 0.000 0.454 58 P HA -0.072 nan 4.420 nan 0.000 0.213 58 P C -0.114 177.226 177.300 0.066 0.000 1.170 58 P CA 1.211 64.349 63.100 0.064 0.000 0.898 58 P CB 0.443 32.166 31.700 0.038 0.000 0.787 59 D N 0.000 120.429 120.400 0.048 0.000 0.000 59 D HA 0.000 4.640 4.640 0.000 0.000 0.000 59 D CA 0.000 54.032 54.000 0.053 0.000 0.000 59 D CB 0.000 40.833 40.800 0.054 0.000 0.000 59 D HN 0.000 nan 8.370 nan 0.000 0.000