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 1upn_1_D DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG AHEXXXXXXX XSIIHYTNIN YYKDAASNSA NRQDFTQDPG DATA SEQUENCE KFTEPVKDIM VKSLPALN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.869 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 3 A N 1.846 124.633 122.820 -0.055 0.000 2.269 3 A HA 0.956 5.276 4.320 -0.000 0.000 0.327 3 A C 0.141 177.670 177.584 -0.093 0.000 1.112 3 A CA -0.709 51.284 52.037 -0.073 0.000 0.865 3 A CB 1.125 20.088 19.000 -0.061 0.000 1.227 3 A HN 1.000 nan 8.150 nan 0.000 0.498 4 Q N 0.082 119.811 119.800 -0.118 0.000 2.353 4 Q HA 0.694 5.034 4.340 -0.000 0.000 0.268 4 Q C -1.787 174.071 176.000 -0.235 0.000 1.045 4 Q CA -0.769 54.941 55.803 -0.155 0.000 0.811 4 Q CB 1.908 30.561 28.738 -0.142 0.000 1.305 4 Q HN 0.323 nan 8.270 nan 0.000 0.447 5 V N 2.341 122.090 119.914 -0.275 0.000 2.448 5 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 5 V C -0.397 175.439 176.094 -0.429 0.000 1.025 5 V CA -0.217 61.843 62.300 -0.401 0.000 0.859 5 V CB 1.488 33.071 31.823 -0.401 0.000 0.988 5 V HN 1.013 nan 8.190 nan 0.000 0.431 6 S N 2.431 117.790 115.700 -0.569 0.000 2.685 6 S HA 0.727 5.197 4.470 -0.000 0.000 0.282 6 S C -0.299 174.167 174.600 -0.225 0.000 1.159 6 S CA -0.391 57.592 58.200 -0.362 0.000 0.833 6 S CB 2.046 65.073 63.200 -0.289 0.000 1.151 6 S HN 0.869 nan 8.310 nan 0.000 0.485 7 T N -0.298 114.271 114.554 0.024 0.000 2.904 7 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 7 T C -0.077 174.810 174.700 0.311 0.000 1.018 7 T CA -0.608 61.612 62.100 0.201 0.000 1.075 7 T CB 0.331 69.294 68.868 0.158 0.000 0.986 7 T HN 0.713 nan 8.240 nan 0.000 0.523 8 Q N 0.454 120.438 119.800 0.307 0.000 2.256 8 Q HA 0.364 4.704 4.340 -0.000 0.000 0.232 8 Q C -0.271 175.824 176.000 0.159 0.000 0.965 8 Q CA -1.003 54.949 55.803 0.248 0.000 0.908 8 Q CB 0.905 29.751 28.738 0.180 0.000 1.209 8 Q HN 0.575 nan 8.270 nan 0.000 0.489 9 K N 0.827 121.300 120.400 0.121 0.000 2.368 9 K HA 0.064 4.384 4.320 -0.000 0.000 0.282 9 K C -0.610 176.043 176.600 0.088 0.000 1.035 9 K CA 0.266 56.624 56.287 0.119 0.000 0.973 9 K CB 0.737 33.305 32.500 0.114 0.000 0.957 9 K HN 0.395 nan 8.250 nan 0.000 0.474 10 T N 3.061 117.666 114.554 0.085 0.000 2.888 10 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 10 T C 0.132 174.865 174.700 0.054 0.000 1.001 10 T CA 0.418 62.558 62.100 0.068 0.000 1.147 10 T CB 0.283 69.191 68.868 0.067 0.000 0.931 10 T HN 0.736 nan 8.240 nan 0.000 0.541 11 G N 1.452 110.284 108.800 0.052 0.000 3.075 11 G HA2 0.570 4.530 3.960 -0.000 0.000 0.253 11 G HA3 0.570 4.530 3.960 -0.000 0.000 0.253 11 G C 0.795 175.729 174.900 0.057 0.000 1.353 11 G CA -0.259 44.867 45.100 0.045 0.000 1.051 11 G HN 0.892 nan 8.290 nan 0.000 0.553 12 A N -0.182 122.668 122.820 0.050 0.000 2.058 12 A HA -0.038 4.282 4.320 -0.000 0.000 0.197 12 A C 0.709 178.363 177.584 0.118 0.000 1.500 12 A CA 1.796 53.869 52.037 0.061 0.000 1.350 12 A CB -1.582 17.447 19.000 0.048 0.000 0.701 12 A HN 0.947 nan 8.150 nan 0.000 0.631 13 H N -1.326 117.746 119.070 0.004 0.000 3.140 13 H HA 0.212 4.768 4.556 -0.000 0.000 0.336 13 H C -0.681 174.650 175.328 0.004 0.000 1.142 13 H CA -0.668 55.382 56.048 0.003 0.000 1.308 13 H CB 0.987 30.750 29.762 0.002 0.000 1.970 13 H HN 0.303 nan 8.280 nan 0.000 0.521 24 I N 3.673 124.095 120.570 -0.247 0.000 3.810 24 I HA 0.356 4.526 4.170 -0.000 0.000 0.322 24 I C 0.495 176.515 176.117 -0.162 0.000 1.288 24 I CA 0.249 61.442 61.300 -0.179 0.000 1.143 24 I CB -0.158 37.793 38.000 -0.082 0.000 1.012 24 I HN 0.408 nan 8.210 nan 0.000 0.423 25 I N -0.004 120.424 120.570 -0.237 0.000 3.837 25 I HA 0.246 4.416 4.170 -0.000 0.000 0.332 25 I C -0.032 176.072 176.117 -0.022 0.000 1.484 25 I CA -0.357 60.887 61.300 -0.094 0.000 1.223 25 I CB -1.148 36.829 38.000 -0.039 0.000 1.257 25 I HN 0.187 nan 8.210 nan 0.000 0.421 26 H N -0.535 118.586 119.070 0.085 0.000 3.008 26 H HA 0.677 5.233 4.556 -0.000 0.000 0.354 26 H C -1.174 174.251 175.328 0.160 0.000 1.252 26 H CA -1.635 54.481 56.048 0.113 0.000 1.117 26 H CB 0.697 30.466 29.762 0.012 0.000 1.857 26 H HN 0.175 nan 8.280 nan 0.000 0.547 27 Y N -1.276 119.139 120.300 0.192 0.000 2.602 27 Y HA 0.749 5.299 4.550 0.000 0.000 0.342 27 Y C -0.537 175.381 175.900 0.029 0.000 1.029 27 Y CA -0.876 57.283 58.100 0.098 0.000 1.080 27 Y CB 1.884 40.382 38.460 0.064 0.000 1.284 27 Y HN 0.979 nan 8.280 nan 0.000 0.485 28 T N 1.077 115.693 114.554 0.103 0.000 2.885 28 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 28 T C -1.401 173.346 174.700 0.078 0.000 1.019 28 T CA -0.714 61.353 62.100 -0.056 0.000 1.010 28 T CB 1.525 70.374 68.868 -0.032 0.000 1.022 28 T HN 0.978 nan 8.240 nan 0.000 0.466 29 N N 2.945 121.634 118.700 -0.020 0.000 2.242 29 N HA 0.482 5.222 4.740 -0.000 0.000 0.292 29 N C -1.570 173.891 175.510 -0.082 0.000 1.125 29 N CA -0.654 52.410 53.050 0.023 0.000 0.783 29 N CB 2.125 40.670 38.487 0.097 0.000 1.558 29 N HN 0.728 nan 8.380 nan 0.000 0.472 30 I N 1.874 122.336 120.570 -0.180 0.000 2.582 30 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 30 I C -0.806 174.928 176.117 -0.639 0.000 1.066 30 I CA -0.940 60.178 61.300 -0.304 0.000 1.053 30 I CB 2.124 39.996 38.000 -0.213 0.000 1.241 30 I HN 0.402 nan 8.210 nan 0.000 0.421 31 N N 4.698 123.138 118.700 -0.433 0.000 2.434 31 N HA 0.251 4.991 4.740 -0.000 0.000 0.272 31 N C -0.284 174.996 175.510 -0.384 0.000 1.040 31 N CA -0.160 52.663 53.050 -0.378 0.000 0.956 31 N CB 1.027 39.436 38.487 -0.129 0.000 1.108 31 N HN 0.429 nan 8.380 nan 0.000 0.481 32 Y N 0.198 120.470 120.300 -0.047 0.000 2.449 32 Y HA 0.267 4.817 4.550 -0.000 0.000 0.254 32 Y C -0.191 175.391 175.900 -0.530 0.000 1.140 32 Y CA -0.271 57.649 58.100 -0.299 0.000 1.272 32 Y CB -0.109 38.090 38.460 -0.435 0.000 1.114 32 Y HN 0.439 nan 8.280 nan 0.000 0.525 33 Y N -0.085 120.278 120.300 0.106 0.000 2.496 33 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 33 Y C 1.068 176.989 175.900 0.035 0.000 1.140 33 Y CA -1.494 56.649 58.100 0.071 0.000 1.166 33 Y CB 1.270 39.769 38.460 0.065 0.000 1.249 33 Y HN -0.262 nan 8.280 nan 0.000 0.479 34 K N 0.239 120.745 120.400 0.176 0.000 2.459 34 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 34 K C -0.734 175.917 176.600 0.085 0.000 1.030 34 K CA 0.608 56.953 56.287 0.096 0.000 1.026 34 K CB 0.209 32.751 32.500 0.070 0.000 0.809 34 K HN 0.580 nan 8.250 nan 0.000 0.504 35 D N -0.365 120.100 120.400 0.109 0.000 2.362 35 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 35 D C 0.363 176.695 176.300 0.054 0.000 1.050 35 D CA -0.169 53.870 54.000 0.065 0.000 0.839 35 D CB 1.995 42.825 40.800 0.049 0.000 1.283 35 D HN -0.052 nan 8.370 nan 0.000 0.477 36 A N 1.992 124.832 122.820 0.032 0.000 2.024 36 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 36 A C 2.015 179.606 177.584 0.012 0.000 1.164 36 A CA 1.885 53.935 52.037 0.022 0.000 0.643 36 A CB -0.322 18.686 19.000 0.012 0.000 0.806 36 A HN 0.645 nan 8.150 nan 0.000 0.451 37 A N -0.398 122.426 122.820 0.006 0.000 1.978 37 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 37 A C 2.320 179.886 177.584 -0.031 0.000 1.170 37 A CA 1.925 53.956 52.037 -0.011 0.000 0.636 37 A CB -0.692 18.301 19.000 -0.013 0.000 0.810 37 A HN 0.465 nan 8.150 nan 0.000 0.448 38 S N 0.644 116.323 115.700 -0.035 0.000 2.453 38 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 38 S C 0.773 175.343 174.600 -0.050 0.000 1.005 38 S CA 0.015 58.151 58.200 -0.106 0.000 0.949 38 S CB -0.380 62.722 63.200 -0.163 0.000 0.774 38 S HN 0.648 nan 8.310 nan 0.000 0.510 39 N N 2.573 121.276 118.700 0.005 0.000 2.340 39 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 39 N C 0.442 175.955 175.510 0.005 0.000 1.296 39 N CA 0.181 53.243 53.050 0.019 0.000 0.896 39 N CB 0.258 38.754 38.487 0.016 0.000 1.127 39 N HN 0.383 nan 8.380 nan 0.000 0.442 40 S N -0.540 115.169 115.700 0.016 0.000 2.617 40 S HA 0.537 5.007 4.470 -0.000 0.000 0.259 40 S C 0.307 174.911 174.600 0.006 0.000 1.301 40 S CA -0.834 57.373 58.200 0.012 0.000 0.984 40 S CB 0.521 63.733 63.200 0.021 0.000 0.954 40 S HN 0.688 nan 8.310 nan 0.000 0.572 41 A N 1.131 123.953 122.820 0.003 0.000 2.366 41 A HA 0.380 4.700 4.320 -0.000 0.000 0.249 41 A C 0.166 177.751 177.584 0.002 0.000 1.084 41 A CA -0.744 51.294 52.037 0.003 0.000 0.794 41 A CB -0.312 18.691 19.000 0.005 0.000 1.034 41 A HN 0.815 nan 8.150 nan 0.000 0.491 42 N N 1.270 119.968 118.700 -0.004 0.000 3.188 42 N HA 0.161 4.901 4.740 -0.000 0.000 0.279 42 N C 0.317 175.809 175.510 -0.030 0.000 1.213 42 N CA -0.066 52.970 53.050 -0.022 0.000 1.138 42 N CB 0.574 39.043 38.487 -0.029 0.000 1.417 42 N HN 0.598 nan 8.380 nan 0.000 0.526 43 R N 0.199 120.688 120.500 -0.019 0.000 2.313 43 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 43 R C 0.724 176.977 176.300 -0.077 0.000 0.958 43 R CA 0.532 56.640 56.100 0.014 0.000 1.047 43 R CB 0.223 30.548 30.300 0.043 0.000 0.955 43 R HN 0.426 nan 8.270 nan 0.000 0.481 44 Q N 0.508 120.168 119.800 -0.233 0.000 2.247 44 Q HA 0.047 4.387 4.340 -0.000 0.000 0.211 44 Q C -0.448 175.001 176.000 -0.919 0.000 0.861 44 Q CA -0.067 55.401 55.803 -0.558 0.000 0.949 44 Q CB 0.555 29.151 28.738 -0.236 0.000 1.115 44 Q HN 0.095 nan 8.270 nan 0.000 0.507 45 D N 0.183 120.238 120.400 -0.574 0.000 2.316 45 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 45 D C -1.027 175.076 176.300 -0.330 0.000 1.171 45 D CA -0.329 53.435 54.000 -0.393 0.000 0.856 45 D CB 0.307 41.019 40.800 -0.147 0.000 1.090 45 D HN -0.114 nan 8.370 nan 0.000 0.476 46 F N 2.633 122.598 119.950 0.024 0.000 2.627 46 F HA 0.260 4.787 4.527 -0.000 0.000 0.329 46 F C 0.779 176.593 175.800 0.023 0.000 1.378 46 F CA -0.782 57.232 58.000 0.023 0.000 1.134 46 F CB -0.074 38.939 39.000 0.022 0.000 1.229 46 F HN 0.061 nan 8.300 nan 0.000 0.537 47 T N 0.093 114.746 114.554 0.165 0.000 2.729 47 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 47 T C -0.338 174.430 174.700 0.112 0.000 1.013 47 T CA -0.345 61.823 62.100 0.113 0.000 0.957 47 T CB 1.368 70.280 68.868 0.073 0.000 1.130 47 T HN 0.369 nan 8.240 nan 0.000 0.526 48 Q N -0.186 119.667 119.800 0.088 0.000 2.646 48 Q HA 0.270 4.610 4.340 -0.000 0.000 0.260 48 Q C -2.356 173.690 176.000 0.076 0.000 0.975 48 Q CA -0.400 55.455 55.803 0.087 0.000 0.936 48 Q CB 1.804 30.588 28.738 0.077 0.000 1.591 48 Q HN 0.592 nan 8.270 nan 0.000 0.412 49 D N 3.209 123.667 120.400 0.097 0.000 2.823 49 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 49 D C -2.173 174.190 176.300 0.105 0.000 1.257 49 D CA -1.290 52.750 54.000 0.068 0.000 0.803 49 D CB 1.386 42.206 40.800 0.033 0.000 1.384 49 D HN 0.212 nan 8.370 nan 0.000 0.541 50 P HA -0.026 nan 4.420 nan 0.000 0.216 50 P C 1.575 178.944 177.300 0.116 0.000 1.150 50 P CA 1.050 64.267 63.100 0.194 0.000 0.837 50 P CB 0.320 32.093 31.700 0.121 0.000 0.786 51 G N 1.177 109.982 108.800 0.007 0.000 2.606 51 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.221 51 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.221 51 G C 1.407 176.192 174.900 -0.190 0.000 1.152 51 G CA 1.357 46.421 45.100 -0.061 0.000 0.765 51 G HN 0.311 nan 8.290 nan 0.000 0.595 52 K N -0.351 119.793 120.400 -0.425 0.000 2.144 52 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 52 K C 2.155 178.308 176.600 -0.745 0.000 1.047 52 K CA 1.791 57.623 56.287 -0.759 0.000 0.927 52 K CB -0.351 31.321 32.500 -1.381 0.000 0.716 52 K HN 0.544 nan 8.250 nan 0.000 0.454 53 F N 0.306 120.259 119.950 0.005 0.000 2.490 53 F HA 0.025 4.552 4.527 -0.000 0.000 0.280 53 F C 1.659 177.461 175.800 0.003 0.000 1.030 53 F CA 0.158 58.160 58.000 0.004 0.000 1.367 53 F CB -0.585 38.417 39.000 0.004 0.000 1.131 53 F HN -0.168 nan 8.300 nan 0.000 0.632 54 T N -0.564 114.089 114.554 0.164 0.000 3.598 54 T HA 0.460 4.810 4.350 -0.000 0.000 0.343 54 T C -0.064 174.661 174.700 0.041 0.000 1.697 54 T CA -0.143 62.014 62.100 0.095 0.000 1.247 54 T CB 0.054 68.975 68.868 0.088 0.000 1.210 54 T HN 0.475 nan 8.240 nan 0.000 0.820 55 E N 1.026 121.240 120.200 0.022 0.000 3.596 55 E HA -0.044 4.306 4.350 -0.000 0.000 0.393 55 E C -2.528 174.059 176.600 -0.021 0.000 0.766 55 E CA -0.109 56.291 56.400 0.001 0.000 1.384 55 E CB -0.479 29.220 29.700 -0.001 0.000 1.597 55 E HN 0.547 nan 8.360 nan 0.000 0.369 56 P HA 0.102 nan 4.420 nan 0.000 0.235 56 P C -0.077 177.208 177.300 -0.025 0.000 1.725 56 P CA 0.109 63.184 63.100 -0.042 0.000 0.894 56 P CB -0.118 31.553 31.700 -0.047 0.000 1.704 57 V N -1.341 118.562 119.914 -0.018 0.000 2.427 57 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 57 V C 0.376 176.462 176.094 -0.014 0.000 1.034 57 V CA -1.272 61.022 62.300 -0.011 0.000 0.893 57 V CB 1.321 33.141 31.823 -0.006 0.000 0.982 57 V HN 0.157 nan 8.190 nan 0.000 0.452 58 K N 2.405 122.797 120.400 -0.012 0.000 2.202 58 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 58 K C -0.730 175.865 176.600 -0.009 0.000 1.010 58 K CA -0.171 56.108 56.287 -0.012 0.000 0.940 58 K CB 0.558 33.052 32.500 -0.011 0.000 0.983 58 K HN 0.747 nan 8.250 nan 0.000 0.475 59 D N 0.878 121.273 120.400 -0.008 0.000 4.494 59 D HA -0.120 4.520 4.640 -0.000 0.000 0.243 59 D C -0.776 175.521 176.300 -0.006 0.000 1.082 59 D CA 0.577 54.573 54.000 -0.006 0.000 1.170 59 D CB -0.903 39.895 40.800 -0.004 0.000 0.792 59 D HN 0.612 nan 8.370 nan 0.000 0.376 60 I N 1.801 122.368 120.570 -0.006 0.000 2.845 60 I HA -0.127 4.043 4.170 -0.000 0.000 0.290 60 I C 1.380 177.495 176.117 -0.003 0.000 1.202 60 I CA 0.821 62.118 61.300 -0.006 0.000 1.406 60 I CB 0.130 38.127 38.000 -0.006 0.000 1.383 60 I HN 0.211 nan 8.210 nan 0.000 0.549 61 M N 6.614 126.213 119.600 -0.003 0.000 2.201 61 M HA 0.106 4.586 4.480 -0.000 0.000 0.345 61 M C 0.954 177.254 176.300 0.000 0.000 1.352 61 M CA -0.317 54.983 55.300 -0.001 0.000 1.218 61 M CB 1.170 33.770 32.600 0.001 0.000 1.512 61 M HN 0.506 nan 8.290 nan 0.000 0.447 62 V N 2.032 121.946 119.914 0.000 0.000 2.759 62 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 62 V C 0.922 177.017 176.094 0.001 0.000 1.080 62 V CA 0.732 63.032 62.300 0.001 0.000 1.101 62 V CB -0.912 30.912 31.823 0.000 0.000 0.698 62 V HN 0.776 nan 8.190 nan 0.000 0.477 63 K N 1.736 122.137 120.400 0.002 0.000 5.073 63 K HA -0.222 4.098 4.320 -0.000 0.000 0.322 63 K C 0.845 177.446 176.600 0.002 0.000 0.716 63 K CA 1.131 57.420 56.287 0.002 0.000 0.891 63 K CB -1.228 31.274 32.500 0.003 0.000 2.014 63 K HN 0.933 nan 8.250 nan 0.000 0.363 64 S N -1.623 114.078 115.700 0.002 0.000 2.210 64 S HA 0.049 4.519 4.470 -0.000 0.000 0.182 64 S C -0.060 174.541 174.600 0.001 0.000 0.786 64 S CA -0.551 57.650 58.200 0.002 0.000 1.744 64 S CB -0.072 63.129 63.200 0.002 0.000 1.206 64 S HN 0.085 nan 8.310 nan 0.000 0.528 65 L N 1.821 123.045 121.223 0.001 0.000 2.331 65 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 65 L C -1.491 175.380 176.870 0.001 0.000 1.015 65 L CA -2.007 52.833 54.840 0.001 0.000 0.807 65 L CB 0.048 42.108 42.059 0.001 0.000 1.293 65 L HN -0.174 nan 8.230 nan 0.000 0.451 66 P HA -0.167 nan 4.420 nan 0.000 0.216 66 P C 0.588 177.889 177.300 0.001 0.000 1.153 66 P CA 2.086 65.187 63.100 0.001 0.000 0.858 66 P CB 0.244 31.944 31.700 0.001 0.000 0.789 67 A N -4.741 118.080 122.820 0.001 0.000 3.595 67 A HA -0.165 4.155 4.320 -0.000 0.000 0.236 67 A C 0.757 178.341 177.584 0.001 0.000 1.044 67 A CA 1.116 53.154 52.037 0.002 0.000 1.645 67 A CB -1.918 17.084 19.000 0.002 0.000 0.926 67 A HN 0.210 nan 8.150 nan 0.000 0.816 68 L N -2.834 118.390 121.223 0.001 0.000 3.189 68 L HA 0.505 4.845 4.340 -0.000 0.000 0.223 68 L C 0.796 177.666 176.870 0.001 0.000 1.955 68 L CA -0.099 54.742 54.840 0.001 0.000 2.201 68 L CB -0.084 41.976 42.059 0.001 0.000 2.141 68 L HN 0.610 nan 8.230 nan 0.000 0.585 69 N N 0.000 118.700 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.050 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000