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 2dsr_1_I DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKPTGY GSSXXXAPQT GIVDEccFRS DATA SEQUENCE cDLRRLEMYc APL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 E N 0.962 121.159 120.200 -0.006 0.000 2.321 3 E HA 0.624 4.980 4.350 0.010 0.000 0.278 3 E C -0.945 175.640 176.600 -0.024 0.000 0.902 3 E CA -0.462 55.929 56.400 -0.015 0.000 0.758 3 E CB 1.949 31.640 29.700 -0.016 0.000 1.213 3 E HN 0.361 nan 8.360 nan 0.000 0.426 4 T N 1.108 115.641 114.554 -0.035 0.000 2.924 4 T HA 0.709 5.065 4.350 0.010 0.000 0.291 4 T C -0.586 174.069 174.700 -0.075 0.000 1.045 4 T CA -0.889 61.175 62.100 -0.060 0.000 1.015 4 T CB 1.151 69.981 68.868 -0.062 0.000 1.103 4 T HN 0.352 nan 8.240 nan 0.000 0.496 5 L N 0.921 122.079 121.223 -0.107 0.000 2.526 5 L HA 0.655 5.001 4.340 0.010 0.000 0.263 5 L C -1.279 175.504 176.870 -0.146 0.000 0.943 5 L CA -0.632 54.144 54.840 -0.106 0.000 0.859 5 L CB 1.919 43.925 42.059 -0.089 0.000 1.313 5 L HN 1.071 nan 8.230 nan 0.000 0.406 6 c N 2.030 120.550 118.600 -0.133 0.000 3.318 6 c HA 0.898 5.474 4.570 0.010 0.000 0.329 6 c C 0.995 175.027 174.090 -0.096 0.000 1.449 6 c CA 0.831 57.067 56.329 -0.155 0.000 1.397 6 c CB 1.352 43.737 42.510 -0.207 0.000 1.810 6 c HN 1.167 nan 8.230 nan 0.000 0.449 7 G N 1.405 110.155 108.800 -0.083 0.000 2.582 7 G HA2 -0.021 3.946 3.960 0.010 0.000 0.288 7 G HA3 -0.021 3.946 3.960 0.010 0.000 0.288 7 G C 1.160 176.049 174.900 -0.019 0.000 1.247 7 G CA 0.906 45.980 45.100 -0.043 0.000 0.972 7 G HN 2.122 nan 8.290 nan 0.000 0.557 8 A N -0.946 121.869 122.820 -0.009 0.000 1.940 8 A HA 0.009 4.335 4.320 0.010 0.000 0.219 8 A C 2.201 179.781 177.584 -0.006 0.000 1.176 8 A CA 2.497 54.538 52.037 0.006 0.000 0.631 8 A CB -0.559 18.444 19.000 0.004 0.000 0.814 8 A HN 0.805 nan 8.150 nan 0.000 0.446 9 E N -0.863 119.320 120.200 -0.028 0.000 2.072 9 E HA -0.162 4.194 4.350 0.010 0.000 0.191 9 E C 1.950 178.517 176.600 -0.055 0.000 0.985 9 E CA 1.097 57.470 56.400 -0.045 0.000 0.801 9 E CB -0.253 29.414 29.700 -0.055 0.000 0.750 9 E HN 0.503 nan 8.360 nan 0.000 0.452 10 L N 0.814 122.000 121.223 -0.062 0.000 2.012 10 L HA -0.184 4.162 4.340 0.010 0.000 0.210 10 L C 2.221 179.033 176.870 -0.096 0.000 1.073 10 L CA 1.513 56.303 54.840 -0.083 0.000 0.748 10 L CB -0.548 41.459 42.059 -0.088 0.000 0.891 10 L HN -0.036 nan 8.230 nan 0.000 0.431 11 V N 0.142 120.039 119.914 -0.028 0.000 2.287 11 V HA -0.319 3.807 4.120 0.010 0.000 0.248 11 V C 2.283 178.359 176.094 -0.030 0.000 1.053 11 V CA 2.143 64.450 62.300 0.012 0.000 1.027 11 V CB -0.801 31.114 31.823 0.154 0.000 0.646 11 V HN 0.501 nan 8.190 nan 0.000 0.447 12 D N 0.043 120.441 120.400 -0.003 0.000 2.178 12 D HA -0.064 4.582 4.640 0.010 0.000 0.202 12 D C 2.178 178.486 176.300 0.014 0.000 0.974 12 D CA 1.463 55.473 54.000 0.016 0.000 0.841 12 D CB -0.234 40.569 40.800 0.005 0.000 0.953 12 D HN 0.461 nan 8.370 nan 0.000 0.478 13 A N 0.658 123.457 122.820 -0.034 0.000 1.898 13 A HA -0.076 4.250 4.320 0.010 0.000 0.216 13 A C 2.354 179.932 177.584 -0.009 0.000 1.181 13 A CA 0.678 52.718 52.037 0.005 0.000 0.620 13 A CB -0.705 18.270 19.000 -0.042 0.000 0.819 13 A HN 0.164 nan 8.150 nan 0.000 0.442 14 L N -0.783 120.301 121.223 -0.231 0.000 2.012 14 L HA -0.241 4.106 4.340 0.010 0.000 0.210 14 L C 2.937 179.636 176.870 -0.286 0.000 1.073 14 L CA 1.689 56.233 54.840 -0.494 0.000 0.748 14 L CB -0.419 40.849 42.059 -1.319 0.000 0.891 14 L HN 0.457 nan 8.230 nan 0.000 0.431 15 Q N -0.078 119.659 119.800 -0.105 0.000 2.050 15 Q HA -0.264 4.082 4.340 0.010 0.000 0.202 15 Q C 2.237 178.299 176.000 0.103 0.000 0.980 15 Q CA 2.077 57.962 55.803 0.136 0.000 0.840 15 Q CB -0.374 28.476 28.738 0.187 0.000 0.898 15 Q HN 0.475 nan 8.270 nan 0.000 0.424 16 F N 0.479 120.413 119.950 -0.025 0.000 2.102 16 F HA -0.203 4.329 4.527 0.009 0.000 0.298 16 F C 2.130 177.918 175.800 -0.020 0.000 1.105 16 F CA 1.500 59.489 58.000 -0.020 0.000 1.239 16 F CB -0.492 38.491 39.000 -0.028 0.000 0.991 16 F HN -0.112 nan 8.300 nan 0.000 0.474 17 V N -0.127 119.722 119.914 -0.108 0.000 2.287 17 V HA -0.370 3.756 4.120 0.010 0.000 0.248 17 V C 2.544 178.526 176.094 -0.186 0.000 1.053 17 V CA 2.110 64.292 62.300 -0.198 0.000 1.027 17 V CB -0.926 30.890 31.823 -0.012 0.000 0.646 17 V HN 0.644 nan 8.190 nan 0.000 0.447 18 c N -1.060 117.488 118.600 -0.086 0.000 2.492 18 c HA 0.490 5.066 4.570 0.010 0.000 0.279 18 c C 1.709 175.766 174.090 -0.055 0.000 1.335 18 c CA 0.133 56.442 56.329 -0.034 0.000 1.734 18 c CB -1.051 41.495 42.510 0.060 0.000 2.027 18 c HN 0.878 nan 8.230 nan 0.000 0.496 19 G N 0.999 109.763 108.800 -0.060 0.000 2.553 19 G HA2 -0.303 3.663 3.960 0.010 0.000 0.242 19 G HA3 -0.303 3.663 3.960 0.010 0.000 0.242 19 G C 0.124 175.012 174.900 -0.019 0.000 1.277 19 G CA 0.578 45.646 45.100 -0.054 0.000 0.910 19 G HN 0.298 nan 8.290 nan 0.000 0.576 20 D N 0.281 120.663 120.400 -0.029 0.000 2.221 20 D HA -0.040 4.606 4.640 0.010 0.000 0.204 20 D C 2.613 178.885 176.300 -0.046 0.000 0.982 20 D CA 1.581 55.562 54.000 -0.032 0.000 0.857 20 D CB -0.060 40.722 40.800 -0.030 0.000 0.934 20 D HN 0.492 nan 8.370 nan 0.000 0.475 21 R N 0.110 120.584 120.500 -0.044 0.000 2.133 21 R HA 0.005 4.351 4.340 0.010 0.000 0.247 21 R C 1.500 177.737 176.300 -0.105 0.000 1.151 21 R CA 0.964 57.029 56.100 -0.059 0.000 0.971 21 R CB -0.621 29.657 30.300 -0.037 0.000 0.866 21 R HN 0.236 nan 8.270 nan 0.000 0.447 22 G N -0.112 108.641 108.800 -0.078 0.000 2.741 22 G HA2 -0.205 3.761 3.960 0.010 0.000 0.222 22 G HA3 -0.205 3.761 3.960 0.010 0.000 0.222 22 G C -0.326 174.511 174.900 -0.106 0.000 1.364 22 G CA -0.148 44.864 45.100 -0.148 0.000 0.866 22 G HN 0.381 nan 8.290 nan 0.000 0.555 23 F N -2.903 116.852 119.950 -0.325 0.000 2.685 23 F HA 0.845 5.374 4.527 0.004 0.000 0.315 23 F C -0.914 174.603 175.800 -0.473 0.000 1.126 23 F CA -2.198 55.613 58.000 -0.315 0.000 0.950 23 F CB 0.933 39.823 39.000 -0.183 0.000 1.360 23 F HN 0.634 nan 8.300 nan 0.000 0.469 24 Y N 0.468 120.846 120.300 0.130 0.000 2.468 24 Y HA 0.484 5.041 4.550 0.011 0.000 0.342 24 Y C 0.334 176.366 175.900 0.220 0.000 1.021 24 Y CA -0.771 57.366 58.100 0.061 0.000 1.079 24 Y CB 1.663 40.201 38.460 0.130 0.000 1.226 24 Y HN 0.634 nan 8.280 nan 0.000 0.460 25 F N 0.530 120.740 119.950 0.434 0.000 2.456 25 F HA 0.010 4.540 4.527 0.005 0.000 0.298 25 F C 0.111 176.094 175.800 0.306 0.000 1.104 25 F CA 0.601 58.780 58.000 0.299 0.000 1.435 25 F CB 0.151 39.269 39.000 0.197 0.000 1.078 25 F HN 0.503 nan 8.300 nan 0.000 0.546 26 N N -0.347 118.675 118.700 0.538 0.000 2.262 26 N HA 0.369 5.115 4.740 0.010 0.000 0.295 26 N C -1.348 174.327 175.510 0.274 0.000 1.161 26 N CA -1.054 52.261 53.050 0.441 0.000 0.767 26 N CB 1.859 40.499 38.487 0.254 0.000 1.499 26 N HN -0.080 nan 8.380 nan 0.000 0.476 27 K N -0.394 120.092 120.400 0.144 0.000 2.469 27 K HA 0.639 4.965 4.320 0.010 0.000 0.254 27 K C -3.216 173.346 176.600 -0.062 0.000 0.939 27 K CA -1.942 54.274 56.287 -0.118 0.000 0.812 27 K CB 2.011 34.266 32.500 -0.409 0.000 1.301 27 K HN 0.144 nan 8.250 nan 0.000 0.433 28 P HA 0.075 nan 4.420 nan 0.000 0.269 28 P C -0.906 176.393 177.300 -0.001 0.000 1.215 28 P CA -0.218 62.861 63.100 -0.034 0.000 0.780 28 P CB 0.622 32.295 31.700 -0.045 0.000 0.898 29 T N 1.713 116.293 114.554 0.045 0.000 2.779 29 T HA 0.588 4.945 4.350 0.010 0.000 0.280 29 T C 0.329 175.098 174.700 0.115 0.000 0.987 29 T CA 0.378 62.515 62.100 0.062 0.000 0.966 29 T CB 0.948 69.854 68.868 0.064 0.000 0.933 29 T HN 0.814 nan 8.240 nan 0.000 0.442 30 G N 2.160 111.007 108.800 0.078 0.000 2.598 30 G HA2 -0.228 3.739 3.960 0.010 0.000 0.244 30 G HA3 -0.228 3.739 3.960 0.010 0.000 0.244 30 G C -0.416 174.575 174.900 0.153 0.000 1.302 30 G CA -0.028 45.111 45.100 0.065 0.000 0.903 30 G HN 0.969 nan 8.290 nan 0.000 0.575 31 Y N -0.596 119.694 120.300 -0.016 0.000 3.168 31 Y HA -0.054 4.502 4.550 0.011 0.000 0.207 31 Y C 2.082 177.968 175.900 -0.022 0.000 1.280 31 Y CA 2.181 60.270 58.100 -0.018 0.000 1.235 31 Y CB -1.500 36.949 38.460 -0.019 0.000 1.370 31 Y HN 2.666 nan 8.280 nan 0.000 0.537 32 G N 0.162 108.996 108.800 0.057 0.000 2.273 32 G HA2 -0.205 3.762 3.960 0.010 0.000 0.280 32 G HA3 -0.205 3.762 3.960 0.010 0.000 0.280 32 G C 0.310 175.226 174.900 0.026 0.000 1.047 32 G CA 0.546 45.665 45.100 0.031 0.000 0.869 32 G HN 1.292 nan 8.290 nan 0.000 0.502 33 S N -1.310 114.405 115.700 0.026 0.000 2.722 33 S HA 0.855 5.331 4.470 0.010 0.000 0.292 33 S C 0.718 175.311 174.600 -0.012 0.000 1.135 33 S CA 0.201 58.400 58.200 -0.000 0.000 1.003 33 S CB 1.982 65.179 63.200 -0.006 0.000 1.067 33 S HN 0.649 nan 8.310 nan 0.000 0.546 39 P HA 0.307 nan 4.420 nan 0.000 0.262 39 P C -0.665 176.666 177.300 0.051 0.000 1.182 39 P CA 0.521 63.658 63.100 0.062 0.000 0.761 39 P CB 0.393 32.157 31.700 0.107 0.000 0.795 40 Q N 0.926 120.761 119.800 0.057 0.000 2.391 40 Q HA 0.447 4.794 4.340 0.010 0.000 0.279 40 Q C -0.780 175.277 176.000 0.096 0.000 1.028 40 Q CA -0.539 55.304 55.803 0.067 0.000 0.836 40 Q CB 2.889 31.667 28.738 0.067 0.000 1.414 40 Q HN 0.559 nan 8.270 nan 0.000 0.397 41 T N -2.013 112.622 114.554 0.135 0.000 2.908 41 T HA 0.858 5.214 4.350 0.010 0.000 0.290 41 T C 0.029 174.906 174.700 0.295 0.000 1.034 41 T CA -0.880 61.336 62.100 0.193 0.000 1.010 41 T CB 2.013 71.008 68.868 0.211 0.000 1.068 41 T HN 0.577 nan 8.240 nan 0.000 0.481 42 G N 0.756 109.696 108.800 0.233 0.000 2.530 42 G HA2 0.530 4.497 3.960 0.010 0.000 0.316 42 G HA3 0.530 4.497 3.960 0.010 0.000 0.316 42 G C 0.410 175.295 174.900 -0.026 0.000 1.298 42 G CA -0.815 44.391 45.100 0.176 0.000 0.948 42 G HN 0.744 nan 8.290 nan 0.000 0.486 43 I N 3.272 123.588 120.570 -0.424 0.000 2.361 43 I HA -0.133 4.043 4.170 0.010 0.000 0.251 43 I C 2.375 178.346 176.117 -0.244 0.000 1.133 43 I CA 1.311 62.216 61.300 -0.658 0.000 1.413 43 I CB 0.184 37.484 38.000 -1.167 0.000 1.073 43 I HN 0.281 nan 8.210 nan 0.000 0.424 44 V N 0.204 120.049 119.914 -0.116 0.000 2.307 44 V HA -0.292 3.834 4.120 0.010 0.000 0.245 44 V C 2.429 178.443 176.094 -0.133 0.000 1.045 44 V CA 2.037 64.268 62.300 -0.115 0.000 1.024 44 V CB -1.165 30.592 31.823 -0.111 0.000 0.651 44 V HN 0.594 nan 8.190 nan 0.000 0.449 45 D N -0.563 119.836 120.400 -0.002 0.000 2.106 45 D HA -0.245 4.401 4.640 0.010 0.000 0.191 45 D C 2.067 178.415 176.300 0.079 0.000 0.997 45 D CA 2.066 56.154 54.000 0.147 0.000 0.834 45 D CB -0.222 40.681 40.800 0.172 0.000 0.956 45 D HN 0.774 nan 8.370 nan 0.000 0.448 46 E N -0.811 119.400 120.200 0.019 0.000 2.017 46 E HA -0.135 4.221 4.350 0.010 0.000 0.193 46 E C 2.678 179.247 176.600 -0.052 0.000 0.997 46 E CA 1.384 57.793 56.400 0.014 0.000 0.804 46 E CB -0.388 29.327 29.700 0.025 0.000 0.757 46 E HN 0.503 nan 8.360 nan 0.000 0.448 47 c N 0.506 119.036 118.600 -0.118 0.000 2.440 47 c HA -0.114 4.462 4.570 0.010 0.000 0.278 47 c C 2.937 176.894 174.090 -0.221 0.000 1.295 47 c CA 0.205 56.449 56.329 -0.142 0.000 1.738 47 c CB -0.760 41.662 42.510 -0.146 0.000 1.987 47 c HN 0.608 nan 8.230 nan 0.000 0.492 48 c N -0.398 117.957 118.600 -0.409 0.000 2.466 48 c HA 0.016 4.592 4.570 0.010 0.000 0.278 48 c C 1.935 175.652 174.090 -0.621 0.000 1.288 48 c CA 0.774 56.669 56.329 -0.724 0.000 1.722 48 c CB -1.260 40.409 42.510 -1.403 0.000 2.017 48 c HN 0.611 nan 8.230 nan 0.000 0.488 49 F N -0.419 119.524 119.950 -0.012 0.000 2.706 49 F HA 0.202 4.735 4.527 0.009 0.000 0.313 49 F C 2.122 177.921 175.800 -0.002 0.000 1.096 49 F CA -0.047 57.949 58.000 -0.007 0.000 1.219 49 F CB -0.469 38.527 39.000 -0.007 0.000 1.051 49 F HN -0.102 nan 8.300 nan 0.000 0.568 50 R N -0.149 120.415 120.500 0.107 0.000 2.450 50 R HA 0.602 4.948 4.340 0.010 0.000 0.149 50 R C 0.161 176.482 176.300 0.034 0.000 1.895 50 R CA 0.555 56.701 56.100 0.076 0.000 1.488 50 R CB 0.113 30.458 30.300 0.075 0.000 1.316 50 R HN 0.203 nan 8.270 nan 0.000 0.474 51 S N -1.464 114.245 115.700 0.015 0.000 2.552 51 S HA 0.595 5.071 4.470 0.010 0.000 0.272 51 S C -1.039 173.554 174.600 -0.011 0.000 1.150 51 S CA -0.807 57.394 58.200 0.001 0.000 0.849 51 S CB 1.555 64.762 63.200 0.012 0.000 1.113 51 S HN 0.550 nan 8.310 nan 0.000 0.458 52 c N 2.131 120.719 118.600 -0.021 0.000 2.563 52 c HA 0.949 5.525 4.570 0.010 0.000 0.314 52 c C -1.672 172.412 174.090 -0.009 0.000 1.199 52 c CA 0.076 56.390 56.329 -0.026 0.000 1.564 52 c CB 0.608 43.085 42.510 -0.054 0.000 2.173 52 c HN 1.163 nan 8.230 nan 0.000 0.485 53 D N 2.653 123.055 120.400 0.003 0.000 2.615 53 D HA 0.260 4.906 4.640 0.010 0.000 0.267 53 D C 0.419 176.733 176.300 0.023 0.000 1.236 53 D CA -0.805 53.202 54.000 0.012 0.000 0.839 53 D CB 0.471 41.282 40.800 0.018 0.000 1.380 53 D HN 0.302 nan 8.370 nan 0.000 0.433 54 L N -0.227 121.013 121.223 0.029 0.000 2.079 54 L HA -0.135 4.211 4.340 0.010 0.000 0.210 54 L C 2.650 179.546 176.870 0.043 0.000 1.081 54 L CA 1.519 56.383 54.840 0.040 0.000 0.752 54 L CB -0.503 41.584 42.059 0.046 0.000 0.896 54 L HN 0.535 nan 8.230 nan 0.000 0.433 55 R N 0.801 121.326 120.500 0.041 0.000 2.092 55 R HA -0.177 4.169 4.340 0.010 0.000 0.231 55 R C 2.476 178.817 176.300 0.068 0.000 1.119 55 R CA 1.612 57.739 56.100 0.045 0.000 0.970 55 R CB -0.506 29.816 30.300 0.036 0.000 0.864 55 R HN 0.244 nan 8.270 nan 0.000 0.440 56 R N 1.694 122.242 120.500 0.080 0.000 2.066 56 R HA 0.053 4.399 4.340 0.010 0.000 0.232 56 R C 2.599 179.017 176.300 0.196 0.000 1.131 56 R CA 1.577 57.758 56.100 0.134 0.000 0.955 56 R CB -1.527 28.838 30.300 0.108 0.000 0.851 56 R HN 0.332 nan 8.270 nan 0.000 0.432 57 L N 0.496 121.785 121.223 0.110 0.000 2.042 57 L HA -0.201 4.145 4.340 0.010 0.000 0.210 57 L C 2.723 179.676 176.870 0.137 0.000 1.076 57 L CA 1.936 56.829 54.840 0.089 0.000 0.749 57 L CB -0.496 41.567 42.059 0.007 0.000 0.893 57 L HN 0.489 nan 8.230 nan 0.000 0.432 58 E N -0.191 120.067 120.200 0.097 0.000 2.209 58 E HA -0.249 4.107 4.350 0.010 0.000 0.196 58 E C 2.221 178.879 176.600 0.098 0.000 0.993 58 E CA 1.221 57.668 56.400 0.078 0.000 0.819 58 E CB -0.163 29.563 29.700 0.044 0.000 0.745 58 E HN 0.535 nan 8.360 nan 0.000 0.477 59 M N -0.667 119.007 119.600 0.123 0.000 2.460 59 M HA -0.125 4.361 4.480 0.010 0.000 0.263 59 M C 0.849 177.121 176.300 -0.046 0.000 1.071 59 M CA 1.151 56.465 55.300 0.024 0.000 1.096 59 M CB 0.144 32.726 32.600 -0.029 0.000 1.408 59 M HN 0.133 nan 8.290 nan 0.000 0.463 60 Y N -1.306 119.053 120.300 0.098 0.000 2.458 60 Y HA 0.159 4.717 4.550 0.012 0.000 0.256 60 Y C 1.057 177.083 175.900 0.210 0.000 1.159 60 Y CA -0.945 57.258 58.100 0.171 0.000 1.261 60 Y CB -0.115 38.440 38.460 0.158 0.000 1.119 60 Y HN 0.085 nan 8.280 nan 0.000 0.524 61 c N 1.666 120.411 118.600 0.242 0.000 2.662 61 c HA 0.517 5.093 4.570 0.010 0.000 0.420 61 c C 1.207 175.385 174.090 0.146 0.000 1.314 61 c CA -1.043 55.383 56.329 0.162 0.000 1.963 61 c CB -0.598 41.964 42.510 0.087 0.000 2.686 61 c HN 0.506 nan 8.230 nan 0.000 0.609 62 A N 5.460 128.290 122.820 0.017 0.000 2.304 62 A HA 0.670 4.996 4.320 0.010 0.000 0.271 62 A C -2.068 175.538 177.584 0.037 0.000 1.091 62 A CA -1.011 51.030 52.037 0.006 0.000 0.812 62 A CB -0.183 18.618 19.000 -0.332 0.000 1.056 62 A HN 0.752 nan 8.150 nan 0.000 0.489 63 P HA 0.204 nan 4.420 nan 0.000 0.268 63 P C -0.106 177.197 177.300 0.005 0.000 1.205 63 P CA -0.181 62.941 63.100 0.037 0.000 0.771 63 P CB 0.388 32.117 31.700 0.047 0.000 0.858 64 L N 0.000 121.222 121.223 -0.002 0.000 2.949 64 L HA 0.000 4.346 4.340 0.010 0.000 0.249 64 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502