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 3a01_1_B DATA FIRST_RESID 86 DATA SEQUENCE RRYRTTFTSF QLEELEKAFS RTHYPDVFTR EELAMKIGLT EARIQVWFQN DATA SEQUENCE RRAKWRK 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.325 176.300 0.042 0.000 0.893 86 R CA 0.000 56.114 56.100 0.023 0.000 0.921 86 R CB 0.000 30.312 30.300 0.020 0.000 0.687 87 R N 0.999 121.520 120.500 0.036 0.000 2.638 87 R HA -0.098 4.244 4.340 0.004 0.000 0.268 87 R C -0.624 175.729 176.300 0.089 0.000 1.006 87 R CA 0.058 56.192 56.100 0.057 0.000 1.088 87 R CB 0.208 30.529 30.300 0.034 0.000 0.950 87 R HN 0.044 nan 8.270 nan 0.000 0.419 88 Y N 3.537 123.827 120.300 -0.017 0.000 2.757 88 Y HA -0.001 4.552 4.550 0.005 0.000 0.344 88 Y C -0.126 175.753 175.900 -0.034 0.000 1.263 88 Y CA 0.617 58.702 58.100 -0.025 0.000 1.493 88 Y CB 0.492 38.938 38.460 -0.023 0.000 1.342 88 Y HN 0.518 nan 8.280 nan 0.000 0.627 89 R N 3.568 123.540 120.500 -0.881 0.000 2.659 89 R HA 0.146 4.489 4.340 0.004 0.000 0.290 89 R C -1.458 174.336 176.300 -0.843 0.000 1.253 89 R CA -0.369 55.335 56.100 -0.659 0.000 1.010 89 R CB 0.873 30.986 30.300 -0.313 0.000 1.236 89 R HN 0.827 nan 8.270 nan 0.000 0.413 90 T N 2.797 116.863 114.554 -0.813 0.000 2.853 90 T HA 0.092 4.445 4.350 0.004 0.000 0.298 90 T C 0.639 174.944 174.700 -0.658 0.000 0.978 90 T CA 0.194 61.872 62.100 -0.703 0.000 1.152 90 T CB 0.620 69.112 68.868 -0.627 0.000 0.914 90 T HN 0.529 nan 8.240 nan 0.000 0.539 91 T N 1.415 115.694 114.554 -0.459 0.000 2.744 91 T HA 0.563 4.915 4.350 0.004 0.000 0.291 91 T C -0.242 174.280 174.700 -0.298 0.000 0.957 91 T CA -0.887 61.015 62.100 -0.331 0.000 1.002 91 T CB -0.054 68.729 68.868 -0.141 0.000 0.919 91 T HN 0.290 nan 8.240 nan 0.000 0.468 92 F N 2.587 122.535 119.950 -0.003 0.000 2.412 92 F HA 0.374 4.903 4.527 0.003 0.000 0.348 92 F C 1.838 177.638 175.800 -0.001 0.000 1.102 92 F CA -0.837 57.155 58.000 -0.013 0.000 1.196 92 F CB 0.520 39.497 39.000 -0.040 0.000 1.144 92 F HN 0.774 nan 8.300 nan 0.000 0.541 93 T N -1.480 113.191 114.554 0.195 0.000 2.855 93 T HA -0.039 4.313 4.350 0.004 0.000 0.322 93 T C 1.353 176.133 174.700 0.134 0.000 1.088 93 T CA -0.130 62.059 62.100 0.149 0.000 1.104 93 T CB 0.891 69.865 68.868 0.177 0.000 0.996 93 T HN 0.650 nan 8.240 nan 0.000 0.549 94 S N 0.489 116.261 115.700 0.120 0.000 2.447 94 S HA -0.055 4.417 4.470 0.004 0.000 0.233 94 S C 1.309 175.973 174.600 0.108 0.000 1.006 94 S CA 0.653 58.910 58.200 0.095 0.000 0.957 94 S CB -0.912 62.339 63.200 0.086 0.000 0.773 94 S HN 0.682 nan 8.310 nan 0.000 0.507 95 F N 2.864 122.811 119.950 -0.004 0.000 2.149 95 F HA 0.006 4.535 4.527 0.003 0.000 0.294 95 F C 2.377 178.144 175.800 -0.056 0.000 1.095 95 F CA 1.767 59.752 58.000 -0.023 0.000 1.276 95 F CB -0.880 38.113 39.000 -0.012 0.000 1.023 95 F HN 0.368 nan 8.300 nan 0.000 0.480 96 Q N 0.038 119.654 119.800 -0.306 0.000 2.167 96 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 96 Q C 2.165 177.867 176.000 -0.495 0.000 0.970 96 Q CA 1.764 57.275 55.803 -0.486 0.000 0.855 96 Q CB -0.940 27.681 28.738 -0.195 0.000 0.911 96 Q HN 0.526 nan 8.270 nan 0.000 0.438 97 L N 1.442 122.475 121.223 -0.316 0.000 2.131 97 L HA -0.173 4.169 4.340 0.004 0.000 0.210 97 L C 2.539 179.217 176.870 -0.320 0.000 1.092 97 L CA 1.837 56.471 54.840 -0.343 0.000 0.759 97 L CB -0.234 41.766 42.059 -0.099 0.000 0.903 97 L HN 0.354 nan 8.230 nan 0.000 0.435 98 E N -0.620 119.432 120.200 -0.246 0.000 2.038 98 E HA -0.254 4.098 4.350 0.004 0.000 0.195 98 E C 1.925 178.354 176.600 -0.285 0.000 1.000 98 E CA 1.530 57.813 56.400 -0.194 0.000 0.803 98 E CB -0.021 29.621 29.700 -0.097 0.000 0.750 98 E HN 0.444 nan 8.360 nan 0.000 0.448 99 E N 0.307 120.243 120.200 -0.441 0.000 2.150 99 E HA -0.140 4.212 4.350 0.004 0.000 0.193 99 E C 2.331 178.683 176.600 -0.413 0.000 0.985 99 E CA 0.592 56.745 56.400 -0.411 0.000 0.814 99 E CB -0.083 29.296 29.700 -0.534 0.000 0.752 99 E HN 0.393 nan 8.360 nan 0.000 0.466 100 L N 0.867 121.706 121.223 -0.641 0.000 2.027 100 L HA -0.168 4.175 4.340 0.004 0.000 0.206 100 L C 2.417 178.850 176.870 -0.728 0.000 1.074 100 L CA 1.252 55.497 54.840 -0.991 0.000 0.745 100 L CB -0.315 40.536 42.059 -2.013 0.000 0.898 100 L HN 0.059 nan 8.230 nan 0.000 0.433 101 E N -0.099 119.827 120.200 -0.457 0.000 2.153 101 E HA -0.272 4.081 4.350 0.004 0.000 0.194 101 E C 2.138 178.704 176.600 -0.057 0.000 0.988 101 E CA 1.043 57.372 56.400 -0.118 0.000 0.811 101 E CB 0.002 29.669 29.700 -0.055 0.000 0.746 101 E HN 0.319 nan 8.360 nan 0.000 0.466 102 K N 0.566 120.901 120.400 -0.108 0.000 2.097 102 K HA -0.101 4.221 4.320 0.004 0.000 0.205 102 K C 2.075 178.648 176.600 -0.044 0.000 1.050 102 K CA 1.029 57.278 56.287 -0.063 0.000 0.938 102 K CB -0.016 32.440 32.500 -0.074 0.000 0.718 102 K HN 0.046 nan 8.250 nan 0.000 0.442 103 A N 0.682 123.480 122.820 -0.037 0.000 1.897 103 A HA -0.130 4.193 4.320 0.004 0.000 0.215 103 A C 1.933 179.582 177.584 0.108 0.000 1.181 103 A CA 1.025 53.094 52.037 0.053 0.000 0.620 103 A CB -0.789 18.296 19.000 0.142 0.000 0.821 103 A HN 0.485 nan 8.150 nan 0.000 0.443 104 F N 2.119 122.038 119.950 -0.051 0.000 2.202 104 F HA -0.222 4.307 4.527 0.003 0.000 0.301 104 F C 2.663 178.238 175.800 -0.375 0.000 1.082 104 F CA 1.816 59.715 58.000 -0.168 0.000 1.313 104 F CB -0.193 38.614 39.000 -0.323 0.000 1.024 104 F HN 0.329 nan 8.300 nan 0.000 0.495 105 S N 0.165 115.731 115.700 -0.224 0.000 2.383 105 S HA -0.168 4.304 4.470 0.004 0.000 0.227 105 S C 2.109 176.558 174.600 -0.251 0.000 1.026 105 S CA 0.853 58.906 58.200 -0.244 0.000 0.981 105 S CB -0.523 62.642 63.200 -0.059 0.000 0.818 105 S HN 0.491 nan 8.310 nan 0.000 0.472 106 R N 1.459 121.854 120.500 -0.174 0.000 2.078 106 R HA 0.065 4.408 4.340 0.004 0.000 0.224 106 R C 0.558 176.771 176.300 -0.144 0.000 1.149 106 R CA 1.558 57.591 56.100 -0.111 0.000 0.916 106 R CB -0.896 29.371 30.300 -0.055 0.000 0.821 106 R HN 0.572 nan 8.270 nan 0.000 0.434 107 T N -1.209 113.253 114.554 -0.154 0.000 2.885 107 T HA 0.295 4.647 4.350 0.004 0.000 0.285 107 T C -0.037 174.480 174.700 -0.306 0.000 1.019 107 T CA -0.765 61.264 62.100 -0.118 0.000 1.010 107 T CB 1.780 70.651 68.868 0.004 0.000 1.022 107 T HN 0.240 nan 8.240 nan 0.000 0.466 108 H N -0.429 118.486 119.070 -0.259 0.000 2.551 108 H HA 0.230 4.788 4.556 0.004 0.000 0.266 108 H C -0.588 174.570 175.328 -0.283 0.000 0.964 108 H CA 0.496 56.286 56.048 -0.430 0.000 1.180 108 H CB 0.020 29.468 29.762 -0.522 0.000 1.408 108 H HN 0.572 nan 8.280 nan 0.000 0.563 109 Y N 1.583 121.956 120.300 0.122 0.000 2.658 109 Y HA 0.274 4.826 4.550 0.003 0.000 0.362 109 Y C -2.294 173.574 175.900 -0.054 0.000 1.017 109 Y CA -3.033 55.101 58.100 0.057 0.000 1.134 109 Y CB 0.519 39.013 38.460 0.056 0.000 1.144 109 Y HN 0.069 nan 8.280 nan 0.000 0.655 110 P HA 0.052 nan 4.420 nan 0.000 0.271 110 P C -0.130 177.108 177.300 -0.104 0.000 1.218 110 P CA -0.152 62.853 63.100 -0.158 0.000 0.780 110 P CB 1.323 32.776 31.700 -0.412 0.000 0.901 111 D N 0.714 121.089 120.400 -0.041 0.000 2.360 111 D HA -0.018 4.625 4.640 0.004 0.000 0.242 111 D C 1.233 177.490 176.300 -0.070 0.000 1.184 111 D CA -0.539 53.455 54.000 -0.009 0.000 0.930 111 D CB 0.865 41.713 40.800 0.081 0.000 1.161 111 D HN 0.068 nan 8.370 nan 0.000 0.447 112 V N 0.025 119.861 119.914 -0.130 0.000 2.332 112 V HA -0.299 3.823 4.120 0.004 0.000 0.248 112 V C 2.248 178.165 176.094 -0.294 0.000 1.055 112 V CA 1.449 63.582 62.300 -0.278 0.000 1.038 112 V CB -1.101 30.443 31.823 -0.464 0.000 0.651 112 V HN 0.486 nan 8.190 nan 0.000 0.450 113 F N 1.289 121.215 119.950 -0.040 0.000 2.186 113 F HA -0.127 4.401 4.527 0.001 0.000 0.299 113 F C 2.668 178.441 175.800 -0.045 0.000 1.090 113 F CA 1.824 59.804 58.000 -0.034 0.000 1.307 113 F CB -1.474 37.510 39.000 -0.026 0.000 1.019 113 F HN 0.070 nan 8.300 nan 0.000 0.489 114 T N 0.020 114.638 114.554 0.107 0.000 2.708 114 T HA -0.165 4.188 4.350 0.004 0.000 0.266 114 T C 2.116 176.788 174.700 -0.046 0.000 1.037 114 T CA 1.214 63.323 62.100 0.015 0.000 1.146 114 T CB -0.270 68.580 68.868 -0.029 0.000 0.865 114 T HN 0.177 nan 8.240 nan 0.000 0.435 115 R N 0.718 121.155 120.500 -0.105 0.000 2.080 115 R HA -0.132 4.210 4.340 0.004 0.000 0.236 115 R C 2.590 178.850 176.300 -0.066 0.000 1.137 115 R CA 1.742 57.761 56.100 -0.135 0.000 0.943 115 R CB -0.364 29.834 30.300 -0.170 0.000 0.846 115 R HN 0.500 nan 8.270 nan 0.000 0.431 116 E N 0.837 121.003 120.200 -0.055 0.000 2.023 116 E HA -0.257 4.096 4.350 0.004 0.000 0.196 116 E C 1.929 178.533 176.600 0.007 0.000 1.003 116 E CA 1.758 58.145 56.400 -0.023 0.000 0.809 116 E CB -0.049 29.638 29.700 -0.022 0.000 0.755 116 E HN 0.292 nan 8.360 nan 0.000 0.449 117 E N 0.126 120.342 120.200 0.028 0.000 2.147 117 E HA -0.252 4.100 4.350 0.004 0.000 0.199 117 E C 2.179 178.784 176.600 0.007 0.000 1.005 117 E CA 1.218 57.635 56.400 0.028 0.000 0.810 117 E CB -0.191 29.531 29.700 0.037 0.000 0.736 117 E HN 0.360 nan 8.360 nan 0.000 0.460 118 L N -0.003 121.212 121.223 -0.014 0.000 2.027 118 L HA -0.161 4.182 4.340 0.004 0.000 0.206 118 L C 2.529 179.381 176.870 -0.030 0.000 1.074 118 L CA 1.245 56.064 54.840 -0.035 0.000 0.745 118 L CB -0.448 41.578 42.059 -0.054 0.000 0.898 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 A N -0.173 122.637 122.820 -0.017 0.000 1.892 119 A HA -0.311 4.011 4.320 0.004 0.000 0.218 119 A C 2.245 179.838 177.584 0.016 0.000 1.188 119 A CA 2.224 54.261 52.037 0.001 0.000 0.631 119 A CB -0.584 18.422 19.000 0.009 0.000 0.822 119 A HN 0.453 nan 8.150 nan 0.000 0.447 120 M N -1.083 118.529 119.600 0.020 0.000 2.065 120 M HA -0.168 4.314 4.480 0.004 0.000 0.259 120 M C 2.294 178.619 176.300 0.042 0.000 1.069 120 M CA 1.846 57.165 55.300 0.031 0.000 1.110 120 M CB -0.440 32.178 32.600 0.031 0.000 1.328 120 M HN 0.358 nan 8.290 nan 0.000 0.405 121 K N 1.149 121.570 120.400 0.036 0.000 2.280 121 K HA -0.131 4.191 4.320 0.004 0.000 0.202 121 K C 1.252 177.912 176.600 0.100 0.000 1.047 121 K CA 1.117 57.440 56.287 0.060 0.000 0.942 121 K CB -0.097 32.423 32.500 0.034 0.000 0.739 121 K HN 0.630 nan 8.250 nan 0.000 0.457 122 I N -5.236 115.366 120.570 0.053 0.000 4.219 122 I HA 0.328 4.500 4.170 0.004 0.000 0.329 122 I C 0.430 176.596 176.117 0.082 0.000 1.427 122 I CA -0.015 61.326 61.300 0.068 0.000 1.151 122 I CB 0.861 38.768 38.000 -0.155 0.000 1.369 122 I HN 0.001 nan 8.210 nan 0.000 0.521 123 G N 2.599 111.444 108.800 0.074 0.000 2.295 123 G HA2 -0.217 3.745 3.960 0.004 0.000 0.287 123 G HA3 -0.217 3.745 3.960 0.004 0.000 0.287 123 G C -0.406 174.539 174.900 0.075 0.000 1.055 123 G CA 0.628 45.772 45.100 0.074 0.000 0.922 123 G HN 0.466 nan 8.290 nan 0.000 0.503 124 L N -0.397 120.865 121.223 0.065 0.000 2.309 124 L HA 0.764 5.107 4.340 0.004 0.000 0.261 124 L C 1.112 178.021 176.870 0.066 0.000 1.021 124 L CA -0.714 54.177 54.840 0.085 0.000 0.823 124 L CB 2.050 44.178 42.059 0.115 0.000 1.366 124 L HN 0.347 nan 8.230 nan 0.000 0.423 125 T N -3.577 111.022 114.554 0.076 0.000 2.868 125 T HA 0.087 4.439 4.350 0.004 0.000 0.292 125 T C 0.873 175.608 174.700 0.059 0.000 1.028 125 T CA -0.421 61.714 62.100 0.059 0.000 1.059 125 T CB 1.397 70.302 68.868 0.062 0.000 0.991 125 T HN 0.689 nan 8.240 nan 0.000 0.531 126 E N 1.071 121.292 120.200 0.036 0.000 2.070 126 E HA -0.216 4.136 4.350 0.004 0.000 0.197 126 E C 2.332 178.963 176.600 0.053 0.000 1.004 126 E CA 1.716 58.130 56.400 0.024 0.000 0.805 126 E CB -0.707 28.986 29.700 -0.011 0.000 0.744 126 E HN 0.856 nan 8.360 nan 0.000 0.451 127 A N 1.460 124.316 122.820 0.060 0.000 1.940 127 A HA -0.185 4.137 4.320 0.004 0.000 0.219 127 A C 2.102 179.762 177.584 0.127 0.000 1.176 127 A CA 1.361 53.446 52.037 0.080 0.000 0.631 127 A CB -0.411 18.630 19.000 0.068 0.000 0.814 127 A HN 0.090 nan 8.150 nan 0.000 0.446 128 R N -0.390 120.199 120.500 0.148 0.000 2.127 128 R HA -0.024 4.318 4.340 0.004 0.000 0.238 128 R C 1.851 178.319 176.300 0.280 0.000 1.134 128 R CA 1.292 57.526 56.100 0.224 0.000 0.975 128 R CB -0.911 29.535 30.300 0.244 0.000 0.865 128 R HN 0.682 nan 8.270 nan 0.000 0.447 129 I N 0.235 120.931 120.570 0.211 0.000 2.400 129 I HA -0.184 3.988 4.170 0.004 0.000 0.248 129 I C 2.686 179.024 176.117 0.369 0.000 1.109 129 I CA 0.652 62.105 61.300 0.255 0.000 1.425 129 I CB -0.248 37.837 38.000 0.141 0.000 1.094 129 I HN 0.181 nan 8.210 nan 0.000 0.425 130 Q N 0.610 120.539 119.800 0.215 0.000 2.112 130 Q HA -0.227 4.116 4.340 0.004 0.000 0.206 130 Q C 2.265 178.408 176.000 0.238 0.000 0.987 130 Q CA 2.005 57.918 55.803 0.184 0.000 0.858 130 Q CB 0.096 28.892 28.738 0.097 0.000 0.905 130 Q HN 0.361 nan 8.270 nan 0.000 0.420 131 V N -0.731 119.320 119.914 0.228 0.000 2.346 131 V HA -0.197 3.925 4.120 0.004 0.000 0.244 131 V C 1.714 177.915 176.094 0.178 0.000 1.037 131 V CA 1.587 63.994 62.300 0.177 0.000 1.029 131 V CB -0.734 31.180 31.823 0.152 0.000 0.663 131 V HN 0.559 nan 8.190 nan 0.000 0.454 132 W N 0.599 121.939 121.300 0.067 0.000 2.301 132 W HA -0.300 4.362 4.660 0.004 0.000 0.325 132 W C 2.213 178.628 176.519 -0.174 0.000 1.250 132 W CA 2.268 59.563 57.345 -0.082 0.000 1.261 132 W CB -0.540 28.796 29.460 -0.207 0.000 1.157 132 W HN 0.258 nan 8.180 nan 0.000 0.473 133 F N 0.421 120.523 119.950 0.252 0.000 2.161 133 F HA -0.269 4.261 4.527 0.005 0.000 0.300 133 F C 2.605 178.354 175.800 -0.086 0.000 1.089 133 F CA 2.270 60.337 58.000 0.111 0.000 1.282 133 F CB -1.141 37.972 39.000 0.190 0.000 1.010 133 F HN -0.004 nan 8.300 nan 0.000 0.485 134 Q N -0.091 119.783 119.800 0.124 0.000 2.030 134 Q HA -0.215 4.128 4.340 0.004 0.000 0.204 134 Q C 2.099 178.048 176.000 -0.083 0.000 0.986 134 Q CA 1.653 57.481 55.803 0.042 0.000 0.843 134 Q CB -0.252 28.526 28.738 0.066 0.000 0.904 134 Q HN 0.332 nan 8.270 nan 0.000 0.420 135 N N 0.312 118.905 118.700 -0.178 0.000 2.058 135 N HA -0.166 4.577 4.740 0.004 0.000 0.191 135 N C 1.695 176.970 175.510 -0.393 0.000 1.037 135 N CA 1.152 54.051 53.050 -0.250 0.000 0.848 135 N CB -0.332 37.992 38.487 -0.272 0.000 1.021 135 N HN 0.065 nan 8.380 nan 0.000 0.422 136 R N 1.566 121.618 120.500 -0.746 0.000 2.117 136 R HA 0.019 4.362 4.340 0.004 0.000 0.243 136 R C 2.079 178.013 176.300 -0.610 0.000 1.143 136 R CA 1.348 56.833 56.100 -1.026 0.000 0.968 136 R CB -0.159 28.950 30.300 -1.985 0.000 0.863 136 R HN 0.196 nan 8.270 nan 0.000 0.444 137 R N -0.635 119.678 120.500 -0.312 0.000 2.092 137 R HA 0.001 4.343 4.340 0.004 0.000 0.231 137 R C 2.222 178.567 176.300 0.076 0.000 1.119 137 R CA 1.177 57.282 56.100 0.008 0.000 0.970 137 R CB -0.355 29.960 30.300 0.025 0.000 0.864 137 R HN 0.330 nan 8.270 nan 0.000 0.440 138 A N 1.527 124.343 122.820 -0.006 0.000 1.883 138 A HA -0.249 4.074 4.320 0.004 0.000 0.217 138 A C 2.046 179.661 177.584 0.052 0.000 1.186 138 A CA 1.659 53.709 52.037 0.022 0.000 0.624 138 A CB -0.436 18.553 19.000 -0.018 0.000 0.822 138 A HN 0.225 nan 8.150 nan 0.000 0.444 139 K N -1.256 119.161 120.400 0.029 0.000 2.034 139 K HA -0.226 4.096 4.320 0.004 0.000 0.214 139 K C 2.014 178.747 176.600 0.221 0.000 1.051 139 K CA 1.914 58.258 56.287 0.095 0.000 0.931 139 K CB -0.342 32.208 32.500 0.084 0.000 0.715 139 K HN 0.744 nan 8.250 nan 0.000 0.446 140 W N 0.885 122.149 121.300 -0.060 0.000 2.338 140 W HA -0.218 4.445 4.660 0.005 0.000 0.304 140 W C 2.350 178.877 176.519 0.014 0.000 1.212 140 W CA 1.024 58.383 57.345 0.023 0.000 1.264 140 W CB -0.090 29.465 29.460 0.158 0.000 1.142 140 W HN 0.257 nan 8.180 nan 0.000 0.512 141 R N 0.646 121.267 120.500 0.203 0.000 2.075 141 R HA -0.126 4.217 4.340 0.004 0.000 0.232 141 R C 1.295 177.607 176.300 0.020 0.000 1.126 141 R CA 1.439 57.600 56.100 0.102 0.000 0.963 141 R CB -0.150 30.210 30.300 0.100 0.000 0.858 141 R HN 0.103 nan 8.270 nan 0.000 0.435 142 K N 0.000 120.403 120.400 0.005 0.000 2.780 142 K HA 0.000 4.322 4.320 0.004 0.000 0.191 142 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 142 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543