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 2bhi_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.896 176.870 0.043 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.080 42.059 0.034 0.000 0.961 2 K N 3.350 123.767 120.400 0.028 0.000 2.316 2 K HA 0.883 5.204 4.320 0.002 0.000 0.251 2 K C -1.548 175.076 176.600 0.040 0.000 0.934 2 K CA -0.631 55.687 56.287 0.051 0.000 0.802 2 K CB 1.992 34.485 32.500 -0.011 0.000 1.171 2 K HN 0.620 nan 8.250 nan 0.000 0.426 3 c N 1.300 119.954 118.600 0.090 0.000 2.712 3 c HA 0.430 5.001 4.570 0.002 0.000 0.308 3 c C -0.318 173.836 174.090 0.108 0.000 1.201 3 c CA -1.319 55.048 56.329 0.064 0.000 1.554 3 c CB 1.360 43.900 42.510 0.050 0.000 2.117 3 c HN 0.797 nan 8.230 nan 0.000 0.480 4 N N 1.359 120.098 118.700 0.066 0.000 2.467 4 N HA 0.346 5.087 4.740 0.002 0.000 0.262 4 N C -0.192 175.353 175.510 0.058 0.000 1.234 4 N CA -0.014 53.097 53.050 0.102 0.000 0.952 4 N CB 0.739 39.261 38.487 0.059 0.000 1.158 4 N HN 0.586 nan 8.380 nan 0.000 0.463 5 K N 0.326 120.783 120.400 0.095 0.000 2.416 5 K HA 0.231 4.552 4.320 0.002 0.000 0.244 5 K C 1.264 177.889 176.600 0.041 0.000 1.044 5 K CA -0.861 55.457 56.287 0.051 0.000 0.972 5 K CB 0.683 33.228 32.500 0.075 0.000 1.286 5 K HN 0.115 nan 8.250 nan 0.000 0.500 6 L N 1.139 122.375 121.223 0.022 0.000 2.034 6 L HA -0.144 4.197 4.340 0.002 0.000 0.217 6 L C 0.417 177.320 176.870 0.055 0.000 1.077 6 L CA 1.871 56.725 54.840 0.023 0.000 0.769 6 L CB -0.067 42.002 42.059 0.017 0.000 0.890 6 L HN 0.270 nan 8.230 nan 0.000 0.435 7 V N 2.624 122.600 119.914 0.104 0.000 2.304 7 V HA 0.187 4.308 4.120 0.002 0.000 0.262 7 V C -1.218 174.994 176.094 0.197 0.000 1.061 7 V CA -0.806 61.593 62.300 0.165 0.000 0.872 7 V CB 0.381 32.364 31.823 0.266 0.000 1.077 7 V HN 0.292 nan 8.190 nan 0.000 0.480 8 P HA -0.180 nan 4.420 nan 0.000 0.225 8 P C 1.244 178.576 177.300 0.053 0.000 1.141 8 P CA 0.906 64.052 63.100 0.075 0.000 0.774 8 P CB 0.434 32.153 31.700 0.032 0.000 0.760 9 L N -2.309 118.912 121.223 -0.003 0.000 2.418 9 L HA 0.124 4.465 4.340 0.002 0.000 0.218 9 L C 1.184 177.859 176.870 -0.325 0.000 1.125 9 L CA 0.934 55.657 54.840 -0.195 0.000 0.835 9 L CB -0.650 41.196 42.059 -0.355 0.000 0.953 9 L HN -0.179 nan 8.230 nan 0.000 0.454 10 F N -1.449 118.539 119.950 0.064 0.000 2.425 10 F HA 0.503 5.031 4.527 0.002 0.000 0.331 10 F C 0.116 175.965 175.800 0.082 0.000 1.085 10 F CA -1.036 56.966 58.000 0.003 0.000 1.028 10 F CB 1.008 39.982 39.000 -0.043 0.000 1.177 10 F HN -0.094 nan 8.300 nan 0.000 0.487 11 Y N -0.234 120.157 120.300 0.152 0.000 2.677 11 Y HA 0.801 5.352 4.550 0.002 0.000 0.334 11 Y C -1.383 174.561 175.900 0.074 0.000 1.154 11 Y CA -1.919 56.229 58.100 0.080 0.000 1.070 11 Y CB 1.443 39.923 38.460 0.033 0.000 1.294 11 Y HN 0.583 nan 8.280 nan 0.000 0.475 12 K N -0.696 119.860 120.400 0.260 0.000 2.495 12 K HA 0.762 5.083 4.320 0.002 0.000 0.268 12 K C -1.656 175.064 176.600 0.201 0.000 1.008 12 K CA -0.961 55.412 56.287 0.144 0.000 0.882 12 K CB 2.071 34.616 32.500 0.076 0.000 1.443 12 K HN 0.650 nan 8.250 nan 0.000 0.447 13 T N 1.197 115.830 114.554 0.132 0.000 2.771 13 T HA 0.306 4.657 4.350 0.002 0.000 0.281 13 T C -0.298 174.449 174.700 0.079 0.000 0.982 13 T CA -0.535 61.632 62.100 0.112 0.000 0.978 13 T CB 0.375 69.300 68.868 0.096 0.000 0.930 13 T HN 0.582 nan 8.240 nan 0.000 0.447 14 c N 6.476 125.120 118.600 0.074 0.000 2.676 14 c HA 0.339 4.911 4.570 0.002 0.000 0.416 14 c C -0.977 173.143 174.090 0.050 0.000 1.299 14 c CA -1.114 55.254 56.329 0.064 0.000 2.048 14 c CB -0.585 41.964 42.510 0.064 0.000 2.713 14 c HN 0.681 nan 8.230 nan 0.000 0.624 15 P HA 0.345 nan 4.420 nan 0.000 0.276 15 P C -0.647 176.671 177.300 0.030 0.000 1.261 15 P CA -0.141 62.980 63.100 0.034 0.000 0.800 15 P CB 0.550 32.269 31.700 0.031 0.000 1.066 16 A N 0.012 122.846 122.820 0.024 0.000 2.531 16 A HA 0.397 4.718 4.320 0.002 0.000 0.236 16 A C 1.424 179.018 177.584 0.018 0.000 1.062 16 A CA 0.887 52.936 52.037 0.020 0.000 0.760 16 A CB -1.458 17.551 19.000 0.015 0.000 0.995 16 A HN 0.945 nan 8.150 nan 0.000 0.501 17 G N 1.293 110.103 108.800 0.016 0.000 2.217 17 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 17 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 17 G C 0.246 175.156 174.900 0.016 0.000 0.990 17 G CA 0.598 45.705 45.100 0.013 0.000 0.627 17 G HN 0.817 nan 8.290 nan 0.000 0.522 18 K N 1.204 121.620 120.400 0.026 0.000 2.419 18 K HA 0.341 4.662 4.320 0.002 0.000 0.244 18 K C -0.182 176.444 176.600 0.043 0.000 1.045 18 K CA -0.561 55.748 56.287 0.037 0.000 1.004 18 K CB 0.401 32.932 32.500 0.052 0.000 1.376 18 K HN 0.135 nan 8.250 nan 0.000 0.460 19 N N 3.184 121.905 118.700 0.035 0.000 2.380 19 N HA 0.174 4.915 4.740 0.002 0.000 0.255 19 N C -0.649 174.887 175.510 0.044 0.000 1.158 19 N CA 0.115 53.186 53.050 0.036 0.000 0.878 19 N CB 0.593 39.094 38.487 0.024 0.000 1.138 19 N HN 0.344 nan 8.380 nan 0.000 0.509 20 L N -0.041 121.220 121.223 0.063 0.000 2.445 20 L HA 0.503 4.844 4.340 0.002 0.000 0.262 20 L C -0.636 176.313 176.870 0.130 0.000 0.974 20 L CA -0.762 54.128 54.840 0.084 0.000 0.822 20 L CB 2.542 44.647 42.059 0.077 0.000 1.339 20 L HN -0.048 nan 8.230 nan 0.000 0.409 21 c N 1.149 119.826 118.600 0.128 0.000 2.399 21 c HA 0.813 5.385 4.570 0.002 0.000 0.348 21 c C -0.583 173.637 174.090 0.217 0.000 1.183 21 c CA -0.615 55.795 56.329 0.135 0.000 2.023 21 c CB 1.164 43.711 42.510 0.061 0.000 2.361 21 c HN 0.715 nan 8.230 nan 0.000 0.521 22 Y N -0.411 119.939 120.300 0.083 0.000 2.625 22 Y HA 0.749 5.300 4.550 0.002 0.000 0.338 22 Y C -1.019 174.956 175.900 0.125 0.000 1.123 22 Y CA -1.288 56.879 58.100 0.112 0.000 1.046 22 Y CB 1.123 39.664 38.460 0.134 0.000 1.299 22 Y HN 0.648 nan 8.280 nan 0.000 0.464 23 K N 3.762 124.267 120.400 0.175 0.000 2.482 23 K HA 0.595 4.917 4.320 0.002 0.000 0.251 23 K C -1.822 174.934 176.600 0.261 0.000 0.936 23 K CA -0.863 55.500 56.287 0.126 0.000 0.791 23 K CB 2.003 34.610 32.500 0.179 0.000 1.213 23 K HN 1.007 nan 8.250 nan 0.000 0.428 24 M N 5.492 125.202 119.600 0.183 0.000 2.528 24 M HA 0.616 5.097 4.480 0.002 0.000 0.321 24 M C -1.760 174.530 176.300 -0.016 0.000 1.153 24 M CA -0.653 54.559 55.300 -0.148 0.000 0.951 24 M CB 1.102 33.626 32.600 -0.128 0.000 1.705 24 M HN 0.686 nan 8.290 nan 0.000 0.451 25 F N 1.463 121.288 119.950 -0.209 0.000 2.719 25 F HA 0.466 4.994 4.527 0.002 0.000 0.309 25 F C -1.471 174.254 175.800 -0.126 0.000 1.138 25 F CA -1.302 56.624 58.000 -0.122 0.000 0.943 25 F CB 1.053 40.011 39.000 -0.071 0.000 1.304 25 F HN 0.489 nan 8.300 nan 0.000 0.445 26 M N 2.762 122.449 119.600 0.146 0.000 2.219 26 M HA 0.191 4.673 4.480 0.002 0.000 0.353 26 M C 0.781 177.181 176.300 0.167 0.000 1.304 26 M CA -0.064 55.279 55.300 0.071 0.000 1.115 26 M CB 1.748 34.383 32.600 0.059 0.000 1.664 26 M HN 0.845 nan 8.290 nan 0.000 0.459 27 V N 4.938 124.903 119.914 0.085 0.000 2.453 27 V HA -0.275 3.846 4.120 0.002 0.000 0.252 27 V C 2.061 178.225 176.094 0.116 0.000 1.068 27 V CA 2.325 64.698 62.300 0.122 0.000 1.070 27 V CB -1.148 30.707 31.823 0.053 0.000 0.664 27 V HN 0.996 nan 8.190 nan 0.000 0.461 28 A N -0.169 122.698 122.820 0.077 0.000 2.208 28 A HA 0.064 4.385 4.320 0.002 0.000 0.209 28 A C 1.473 179.083 177.584 0.044 0.000 1.161 28 A CA 1.250 53.318 52.037 0.051 0.000 0.782 28 A CB -0.264 18.757 19.000 0.034 0.000 0.816 28 A HN 0.631 nan 8.150 nan 0.000 0.477 29 T N -3.454 111.137 114.554 0.063 0.000 3.734 29 T HA 0.343 4.695 4.350 0.002 0.000 0.238 29 T C -2.104 172.596 174.700 -0.000 0.000 1.205 29 T CA -0.815 61.300 62.100 0.025 0.000 1.606 29 T CB 1.061 69.943 68.868 0.023 0.000 0.832 29 T HN 0.127 nan 8.240 nan 0.000 0.655 30 P HA 0.061 nan 4.420 nan 0.000 0.239 30 P C 0.639 177.611 177.300 -0.546 0.000 1.184 30 P CA 0.450 63.298 63.100 -0.419 0.000 0.760 30 P CB 0.153 31.667 31.700 -0.309 0.000 0.884 31 K N -0.499 119.743 120.400 -0.262 0.000 2.358 31 K HA 0.176 4.497 4.320 0.002 0.000 0.197 31 K C 0.096 176.609 176.600 -0.145 0.000 1.025 31 K CA 0.109 56.271 56.287 -0.209 0.000 1.104 31 K CB 0.766 33.191 32.500 -0.126 0.000 0.855 31 K HN -0.024 nan 8.250 nan 0.000 0.531 32 V N 3.259 123.105 119.914 -0.113 0.000 2.250 32 V HA 0.224 4.345 4.120 0.002 0.000 0.268 32 V C -2.571 173.524 176.094 0.002 0.000 1.043 32 V CA -2.035 60.240 62.300 -0.042 0.000 0.814 32 V CB 0.403 32.220 31.823 -0.010 0.000 1.072 32 V HN -0.031 nan 8.190 nan 0.000 0.451 33 P HA 0.093 nan 4.420 nan 0.000 0.267 33 P C 0.886 178.229 177.300 0.072 0.000 1.205 33 P CA 0.127 63.278 63.100 0.084 0.000 0.765 33 P CB 1.186 32.919 31.700 0.055 0.000 0.828 34 V N 0.348 120.316 119.914 0.091 0.000 3.644 34 V HA 0.315 4.436 4.120 0.002 0.000 0.267 34 V C 0.575 176.705 176.094 0.060 0.000 1.277 34 V CA 0.715 63.051 62.300 0.060 0.000 1.096 34 V CB -0.740 31.114 31.823 0.052 0.000 0.828 34 V HN 0.394 nan 8.190 nan 0.000 0.446 35 K N 0.345 120.788 120.400 0.071 0.000 2.562 35 K HA 0.668 4.989 4.320 0.002 0.000 0.267 35 K C -1.404 175.169 176.600 -0.044 0.000 0.938 35 K CA -0.662 55.669 56.287 0.073 0.000 0.840 35 K CB 2.553 35.166 32.500 0.189 0.000 1.390 35 K HN 0.228 nan 8.250 nan 0.000 0.428 36 R N 0.987 121.370 120.500 -0.196 0.000 2.643 36 R HA 0.634 4.975 4.340 0.002 0.000 0.269 36 R C -0.921 175.087 176.300 -0.486 0.000 1.037 36 R CA -0.682 55.135 56.100 -0.471 0.000 0.894 36 R CB 2.246 32.428 30.300 -0.198 0.000 1.238 36 R HN 0.895 nan 8.270 nan 0.000 0.459 37 G N 0.579 108.968 108.800 -0.686 0.000 2.367 37 G HA2 0.166 4.127 3.960 0.002 0.000 0.272 37 G HA3 0.166 4.127 3.960 0.002 0.000 0.272 37 G C -1.448 173.447 174.900 -0.007 0.000 1.271 37 G CA -0.650 44.322 45.100 -0.213 0.000 0.893 37 G HN 0.613 nan 8.290 nan 0.000 0.485 38 c N -0.038 118.679 118.600 0.195 0.000 2.370 38 c HA 0.916 5.488 4.570 0.002 0.000 0.354 38 c C 0.386 174.660 174.090 0.305 0.000 1.218 38 c CA -0.114 56.352 56.329 0.228 0.000 2.154 38 c CB 0.161 42.752 42.510 0.135 0.000 2.391 38 c HN 0.738 nan 8.230 nan 0.000 0.540 39 I N 1.330 122.028 120.570 0.213 0.000 3.093 39 I HA 0.295 4.466 4.170 0.002 0.000 0.308 39 I C -0.140 175.996 176.117 0.031 0.000 1.303 39 I CA -0.353 60.991 61.300 0.073 0.000 0.975 39 I CB 2.232 40.181 38.000 -0.086 0.000 1.286 39 I HN 0.813 nan 8.210 nan 0.000 0.459 40 D N 2.738 123.127 120.400 -0.017 0.000 2.323 40 D HA 0.068 4.710 4.640 0.002 0.000 0.218 40 D C 0.109 176.389 176.300 -0.034 0.000 0.973 40 D CA 0.746 54.736 54.000 -0.016 0.000 0.890 40 D CB 0.388 41.176 40.800 -0.020 0.000 1.011 40 D HN 0.126 nan 8.370 nan 0.000 0.499 41 V N 0.608 120.480 119.914 -0.071 0.000 2.789 41 V HA 0.230 4.351 4.120 0.002 0.000 0.311 41 V C -0.227 175.788 176.094 -0.132 0.000 1.073 41 V CA -1.407 60.843 62.300 -0.085 0.000 0.921 41 V CB 2.263 34.031 31.823 -0.093 0.000 1.009 41 V HN 0.298 nan 8.190 nan 0.000 0.426 42 c N 6.644 125.177 118.600 -0.112 0.000 2.566 42 c HA 0.432 5.003 4.570 0.002 0.000 0.393 42 c C -1.784 172.145 174.090 -0.268 0.000 1.309 42 c CA -1.095 55.146 56.329 -0.147 0.000 1.801 42 c CB -0.163 42.311 42.510 -0.060 0.000 2.493 42 c HN 0.764 nan 8.230 nan 0.000 0.575 43 P HA 0.077 nan 4.420 nan 0.000 0.268 43 P C -0.825 176.131 177.300 -0.573 0.000 1.208 43 P CA 0.070 62.727 63.100 -0.739 0.000 0.777 43 P CB 0.413 31.187 31.700 -1.544 0.000 0.875 44 K N 2.211 122.388 120.400 -0.372 0.000 2.383 44 K HA 0.148 4.469 4.320 0.002 0.000 0.286 44 K C -0.411 176.154 176.600 -0.058 0.000 1.051 44 K CA -0.028 56.158 56.287 -0.168 0.000 0.974 44 K CB 0.045 32.480 32.500 -0.109 0.000 0.968 44 K HN 0.326 nan 8.250 nan 0.000 0.475 45 S N 2.395 118.121 115.700 0.044 0.000 2.549 45 S HA 0.084 4.555 4.470 0.002 0.000 0.279 45 S C -0.090 174.550 174.600 0.067 0.000 1.321 45 S CA -0.565 57.720 58.200 0.141 0.000 1.054 45 S CB 0.980 64.232 63.200 0.086 0.000 0.899 45 S HN 0.798 nan 8.310 nan 0.000 0.497 46 S N 2.589 118.329 115.700 0.068 0.000 2.801 46 S HA 0.500 4.971 4.470 0.002 0.000 0.312 46 S C 0.909 175.518 174.600 0.016 0.000 1.112 46 S CA -0.868 57.352 58.200 0.034 0.000 0.943 46 S CB 0.230 63.453 63.200 0.038 0.000 1.269 46 S HN 0.415 nan 8.310 nan 0.000 0.558 47 L N 0.132 121.362 121.223 0.012 0.000 2.043 47 L HA 0.068 4.410 4.340 0.002 0.000 0.212 47 L C 1.765 178.638 176.870 0.005 0.000 1.075 47 L CA 1.880 56.726 54.840 0.009 0.000 0.752 47 L CB -0.969 41.096 42.059 0.010 0.000 0.891 47 L HN 0.793 nan 8.230 nan 0.000 0.432 48 L N -1.918 119.305 121.223 -0.000 0.000 2.515 48 L HA 0.196 4.538 4.340 0.002 0.000 0.223 48 L C -0.021 176.826 176.870 -0.038 0.000 1.079 48 L CA -0.361 54.475 54.840 -0.006 0.000 0.857 48 L CB 0.370 42.429 42.059 -0.000 0.000 1.050 48 L HN -0.130 nan 8.230 nan 0.000 0.476 49 V N 0.796 120.672 119.914 -0.063 0.000 2.448 49 V HA 0.332 4.453 4.120 0.002 0.000 0.295 49 V C -0.290 175.644 176.094 -0.266 0.000 1.025 49 V CA -0.771 61.422 62.300 -0.179 0.000 0.859 49 V CB 1.996 33.733 31.823 -0.142 0.000 0.988 49 V HN 0.078 nan 8.190 nan 0.000 0.431 50 K N 3.605 123.674 120.400 -0.551 0.000 2.259 50 K HA 0.660 4.981 4.320 0.002 0.000 0.249 50 K C -1.930 174.104 176.600 -0.942 0.000 0.942 50 K CA -0.640 55.291 56.287 -0.593 0.000 0.816 50 K CB 1.855 34.016 32.500 -0.565 0.000 1.155 50 K HN 0.606 nan 8.250 nan 0.000 0.428 51 Y N 1.040 121.119 120.300 -0.368 0.000 2.425 51 Y HA 0.388 4.939 4.550 0.001 0.000 0.344 51 Y C -0.623 175.233 175.900 -0.072 0.000 0.969 51 Y CA -0.990 56.988 58.100 -0.205 0.000 1.052 51 Y CB 2.337 40.740 38.460 -0.096 0.000 1.215 51 Y HN 0.109 nan 8.280 nan 0.000 0.451 52 V N 3.321 123.350 119.914 0.192 0.000 2.378 52 V HA 0.409 4.531 4.120 0.002 0.000 0.288 52 V C -0.568 175.659 176.094 0.222 0.000 1.016 52 V CA -0.746 61.682 62.300 0.213 0.000 0.840 52 V CB 0.997 32.984 31.823 0.273 0.000 0.994 52 V HN 0.895 nan 8.190 nan 0.000 0.431 53 c N 4.442 123.144 118.600 0.171 0.000 2.454 53 c HA 0.931 5.502 4.570 0.002 0.000 0.336 53 c C 0.313 174.468 174.090 0.108 0.000 1.189 53 c CA -0.780 55.644 56.329 0.158 0.000 1.877 53 c CB 0.744 43.328 42.510 0.124 0.000 2.348 53 c HN 1.119 nan 8.230 nan 0.000 0.508 54 c N 1.464 120.122 118.600 0.097 0.000 3.321 54 c HA 0.766 5.337 4.570 0.002 0.000 0.329 54 c C -0.550 173.574 174.090 0.057 0.000 1.394 54 c CA -0.695 55.673 56.329 0.066 0.000 1.291 54 c CB 1.441 43.986 42.510 0.058 0.000 1.606 54 c HN 0.899 nan 8.230 nan 0.000 0.463 55 N N -0.364 118.360 118.700 0.040 0.000 2.517 55 N HA 0.355 5.096 4.740 0.002 0.000 0.285 55 N C -0.437 175.086 175.510 0.021 0.000 1.528 55 N CA 0.102 53.172 53.050 0.033 0.000 0.892 55 N CB 0.371 38.875 38.487 0.029 0.000 1.356 55 N HN 1.106 nan 8.380 nan 0.000 0.495 56 T N -3.751 110.812 114.554 0.016 0.000 2.906 56 T HA 0.408 4.759 4.350 0.002 0.000 0.295 56 T C -0.775 173.920 174.700 -0.007 0.000 1.075 56 T CA -0.790 61.312 62.100 0.003 0.000 1.005 56 T CB 1.399 70.266 68.868 -0.002 0.000 1.136 56 T HN -0.115 nan 8.240 nan 0.000 0.498 57 D N 1.920 122.306 120.400 -0.023 0.000 2.658 57 D HA 0.036 4.677 4.640 0.002 0.000 0.230 57 D C 0.812 177.073 176.300 -0.065 0.000 1.118 57 D CA 0.799 54.770 54.000 -0.049 0.000 0.848 57 D CB 0.050 40.803 40.800 -0.077 0.000 1.160 57 D HN 0.655 nan 8.370 nan 0.000 0.497 58 R N 1.122 121.583 120.500 -0.065 0.000 3.405 58 R HA -0.238 4.104 4.340 0.002 0.000 0.258 58 R C 1.224 177.502 176.300 -0.037 0.000 1.030 58 R CA 0.682 56.744 56.100 -0.063 0.000 0.691 58 R CB -2.670 27.549 30.300 -0.136 0.000 1.093 58 R HN 0.687 nan 8.270 nan 0.000 0.448 59 c N -1.193 117.399 118.600 -0.015 0.000 2.495 59 c HA 0.041 4.612 4.570 0.002 0.000 0.275 59 c C 1.466 175.562 174.090 0.010 0.000 1.392 59 c CA 0.010 56.338 56.329 -0.002 0.000 1.766 59 c CB -0.735 41.782 42.510 0.011 0.000 1.933 59 c HN 0.624 nan 8.230 nan 0.000 0.519 60 N N 0.000 118.706 118.700 0.010 0.000 1.763 60 N HA 0.000 4.741 4.740 0.002 0.000 0.220 60 N CA 0.000 53.058 53.050 0.013 0.000 0.885 60 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667