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 2ovg_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRITLKDYAM RFGQTKTAKD LGVYPSSINQ AIHAGRKIFL TINADGSVYA DATA SEQUENCE EEVKPFPS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.050 176.000 0.083 0.000 1.003 3 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 3 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 4 R N 0.846 121.391 120.500 0.076 0.000 2.594 4 R HA 0.449 4.789 4.340 0.001 0.000 0.272 4 R C -0.271 176.146 176.300 0.195 0.000 1.074 4 R CA 0.289 56.471 56.100 0.136 0.000 1.105 4 R CB 0.159 30.517 30.300 0.096 0.000 1.008 4 R HN 0.292 nan 8.270 nan 0.000 0.472 5 I N 0.941 121.664 120.570 0.255 0.000 2.530 5 I HA 0.155 4.326 4.170 0.001 0.000 0.297 5 I C 0.773 177.061 176.117 0.285 0.000 1.011 5 I CA -0.851 60.611 61.300 0.271 0.000 1.107 5 I CB 2.135 40.331 38.000 0.326 0.000 1.285 5 I HN 0.665 nan 8.210 nan 0.000 0.436 6 T N 2.441 117.137 114.554 0.237 0.000 2.900 6 T HA 0.080 4.431 4.350 0.001 0.000 0.307 6 T C 0.991 175.731 174.700 0.067 0.000 1.065 6 T CA -0.529 61.623 62.100 0.087 0.000 1.105 6 T CB 1.013 69.905 68.868 0.040 0.000 0.979 6 T HN 0.516 nan 8.240 nan 0.000 0.544 7 L N 1.624 122.815 121.223 -0.054 0.000 2.013 7 L HA -0.039 4.301 4.340 0.001 0.000 0.212 7 L C 2.649 179.564 176.870 0.075 0.000 1.073 7 L CA 2.093 56.928 54.840 -0.007 0.000 0.753 7 L CB -0.965 41.041 42.059 -0.088 0.000 0.890 7 L HN 0.949 nan 8.230 nan 0.000 0.432 8 K N -0.814 119.604 120.400 0.031 0.000 2.032 8 K HA -0.265 4.055 4.320 0.001 0.000 0.209 8 K C 1.991 178.639 176.600 0.080 0.000 1.048 8 K CA 1.992 58.308 56.287 0.048 0.000 0.927 8 K CB -0.365 32.146 32.500 0.018 0.000 0.712 8 K HN 0.452 nan 8.250 nan 0.000 0.441 9 D N -0.583 119.871 120.400 0.090 0.000 2.117 9 D HA -0.209 4.431 4.640 0.001 0.000 0.197 9 D C 1.836 178.205 176.300 0.116 0.000 0.987 9 D CA 1.071 55.122 54.000 0.084 0.000 0.829 9 D CB -0.169 40.688 40.800 0.094 0.000 0.961 9 D HN 0.330 nan 8.370 nan 0.000 0.460 10 Y N 0.712 121.068 120.300 0.093 0.000 2.145 10 Y HA -0.135 4.414 4.550 -0.002 0.000 0.286 10 Y C 2.210 178.219 175.900 0.181 0.000 1.145 10 Y CA 2.021 60.241 58.100 0.200 0.000 1.148 10 Y CB -0.622 37.959 38.460 0.203 0.000 0.981 10 Y HN 0.031 nan 8.280 nan 0.000 0.507 11 A N 0.336 123.356 122.820 0.333 0.000 1.933 11 A HA -0.204 4.116 4.320 0.001 0.000 0.218 11 A C 2.371 180.002 177.584 0.078 0.000 1.175 11 A CA 1.743 53.913 52.037 0.221 0.000 0.628 11 A CB -0.830 18.268 19.000 0.163 0.000 0.814 11 A HN 0.589 nan 8.150 nan 0.000 0.444 12 M N -0.342 119.275 119.600 0.029 0.000 2.117 12 M HA -0.138 4.342 4.480 0.001 0.000 0.262 12 M C 2.197 178.422 176.300 -0.125 0.000 1.065 12 M CA 2.182 57.463 55.300 -0.032 0.000 1.114 12 M CB -0.621 31.962 32.600 -0.027 0.000 1.361 12 M HN 0.539 nan 8.290 nan 0.000 0.408 13 R N -0.988 119.364 120.500 -0.246 0.000 2.075 13 R HA -0.075 4.265 4.340 0.001 0.000 0.226 13 R C 1.401 177.297 176.300 -0.673 0.000 1.114 13 R CA 1.506 57.285 56.100 -0.535 0.000 0.972 13 R CB -0.095 29.707 30.300 -0.830 0.000 0.869 13 R HN 0.322 nan 8.270 nan 0.000 0.437 14 F N -0.247 119.568 119.950 -0.225 0.000 2.720 14 F HA 0.436 4.961 4.527 -0.003 0.000 0.301 14 F C 0.812 176.568 175.800 -0.073 0.000 1.103 14 F CA 0.572 58.447 58.000 -0.207 0.000 1.291 14 F CB 0.995 39.734 39.000 -0.435 0.000 1.086 14 F HN 0.275 nan 8.300 nan 0.000 0.592 15 G N 0.527 109.381 108.800 0.091 0.000 2.690 15 G HA2 -0.196 3.764 3.960 0.001 0.000 0.686 15 G HA3 -0.196 3.764 3.960 0.001 0.000 0.686 15 G C 0.170 175.146 174.900 0.127 0.000 1.277 15 G CA -0.455 44.697 45.100 0.086 0.000 0.799 15 G HN 0.180 nan 8.290 nan 0.000 0.613 16 Q N -0.407 119.449 119.800 0.094 0.000 2.084 16 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 16 Q C 2.914 178.973 176.000 0.099 0.000 0.978 16 Q CA 2.231 58.092 55.803 0.096 0.000 0.844 16 Q CB -0.173 28.604 28.738 0.066 0.000 0.898 16 Q HN 0.723 nan 8.270 nan 0.000 0.426 17 T N 1.035 115.639 114.554 0.084 0.000 2.674 17 T HA -0.195 4.156 4.350 0.001 0.000 0.265 17 T C 1.725 176.481 174.700 0.095 0.000 1.039 17 T CA 1.567 63.713 62.100 0.077 0.000 1.150 17 T CB -0.171 68.732 68.868 0.058 0.000 0.864 17 T HN 0.244 nan 8.240 nan 0.000 0.427 18 K N 0.360 120.831 120.400 0.117 0.000 2.057 18 K HA -0.120 4.201 4.320 0.001 0.000 0.207 18 K C 2.305 179.014 176.600 0.182 0.000 1.049 18 K CA 1.519 57.886 56.287 0.133 0.000 0.931 18 K CB -0.257 32.330 32.500 0.145 0.000 0.714 18 K HN 0.232 nan 8.250 nan 0.000 0.440 19 T N 0.783 115.487 114.554 0.249 0.000 2.708 19 T HA -0.145 4.205 4.350 0.001 0.000 0.266 19 T C 1.893 176.647 174.700 0.090 0.000 1.037 19 T CA 1.388 63.640 62.100 0.252 0.000 1.146 19 T CB -0.399 68.646 68.868 0.295 0.000 0.865 19 T HN 0.429 nan 8.240 nan 0.000 0.435 20 A N 1.926 124.798 122.820 0.088 0.000 1.865 20 A HA -0.166 4.154 4.320 0.001 0.000 0.217 20 A C 2.278 179.890 177.584 0.046 0.000 1.191 20 A CA 1.719 53.793 52.037 0.062 0.000 0.623 20 A CB -0.481 18.572 19.000 0.089 0.000 0.826 20 A HN 0.465 nan 8.150 nan 0.000 0.444 21 K N -0.632 119.802 120.400 0.057 0.000 2.097 21 K HA -0.126 4.194 4.320 0.001 0.000 0.205 21 K C 1.444 178.054 176.600 0.016 0.000 1.050 21 K CA 1.328 57.640 56.287 0.041 0.000 0.938 21 K CB -0.247 32.280 32.500 0.046 0.000 0.718 21 K HN 0.385 nan 8.250 nan 0.000 0.442 22 D N 0.632 121.041 120.400 0.016 0.000 2.178 22 D HA -0.101 4.539 4.640 0.001 0.000 0.202 22 D C 1.367 177.631 176.300 -0.060 0.000 0.974 22 D CA 0.976 54.964 54.000 -0.019 0.000 0.841 22 D CB 0.131 40.920 40.800 -0.018 0.000 0.953 22 D HN 0.025 nan 8.370 nan 0.000 0.478 23 L N -0.744 120.437 121.223 -0.069 0.000 2.607 23 L HA 0.274 4.615 4.340 0.001 0.000 0.228 23 L C 1.514 178.339 176.870 -0.076 0.000 1.123 23 L CA 0.335 55.117 54.840 -0.097 0.000 0.890 23 L CB -0.275 41.713 42.059 -0.118 0.000 1.103 23 L HN 0.091 nan 8.230 nan 0.000 0.468 24 G N 0.184 108.955 108.800 -0.047 0.000 2.198 24 G HA2 -0.199 3.761 3.960 0.001 0.000 0.260 24 G HA3 -0.199 3.761 3.960 0.001 0.000 0.260 24 G C 0.275 175.129 174.900 -0.076 0.000 1.025 24 G CA 0.524 45.596 45.100 -0.048 0.000 0.769 24 G HN 0.414 nan 8.290 nan 0.000 0.507 25 V N -4.094 115.784 119.914 -0.061 0.000 3.155 25 V HA 0.843 4.964 4.120 0.001 0.000 0.313 25 V C 0.371 176.483 176.094 0.031 0.000 1.162 25 V CA -2.452 59.784 62.300 -0.107 0.000 1.048 25 V CB 1.261 33.029 31.823 -0.092 0.000 1.092 25 V HN 0.258 nan 8.190 nan 0.000 0.447 26 Y N 0.269 120.565 120.300 -0.007 0.000 2.301 26 Y HA 0.308 4.858 4.550 0.001 0.000 0.328 26 Y C -1.448 174.454 175.900 0.003 0.000 1.242 26 Y CA -1.860 56.240 58.100 -0.001 0.000 1.323 26 Y CB 1.165 39.624 38.460 -0.002 0.000 1.266 26 Y HN 0.434 nan 8.280 nan 0.000 0.527 27 P HA -0.251 nan 4.420 nan 0.000 0.216 27 P C 1.469 178.823 177.300 0.090 0.000 1.150 27 P CA 2.421 65.581 63.100 0.100 0.000 0.843 27 P CB 0.036 31.774 31.700 0.063 0.000 0.787 28 S N -1.413 114.352 115.700 0.107 0.000 2.400 28 S HA -0.189 4.282 4.470 0.001 0.000 0.232 28 S C 2.196 176.840 174.600 0.074 0.000 1.025 28 S CA 1.628 59.877 58.200 0.081 0.000 0.993 28 S CB -1.544 61.709 63.200 0.088 0.000 0.808 28 S HN 0.138 nan 8.310 nan 0.000 0.478 29 S N 1.341 117.091 115.700 0.084 0.000 2.368 29 S HA -0.035 4.436 4.470 0.001 0.000 0.224 29 S C 1.852 176.466 174.600 0.024 0.000 1.029 29 S CA 1.065 59.287 58.200 0.036 0.000 0.988 29 S CB -0.548 62.652 63.200 0.001 0.000 0.838 29 S HN 0.458 nan 8.310 nan 0.000 0.462 30 I N 2.786 123.376 120.570 0.033 0.000 2.142 30 I HA -0.171 3.999 4.170 0.001 0.000 0.240 30 I C 2.101 178.240 176.117 0.037 0.000 1.078 30 I CA 1.484 62.801 61.300 0.028 0.000 1.343 30 I CB -2.110 35.918 38.000 0.047 0.000 1.046 30 I HN 0.468 nan 8.210 nan 0.000 0.405 31 N N 0.375 119.103 118.700 0.046 0.000 2.069 31 N HA -0.259 4.481 4.740 0.001 0.000 0.191 31 N C 1.891 177.440 175.510 0.065 0.000 1.031 31 N CA 1.033 54.113 53.050 0.049 0.000 0.852 31 N CB -0.232 38.277 38.487 0.037 0.000 1.018 31 N HN 0.468 nan 8.380 nan 0.000 0.423 32 Q N 0.810 120.644 119.800 0.056 0.000 2.084 32 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 32 Q C 2.038 178.083 176.000 0.075 0.000 0.978 32 Q CA 1.526 57.374 55.803 0.074 0.000 0.844 32 Q CB -0.059 28.709 28.738 0.050 0.000 0.898 32 Q HN 0.414 nan 8.270 nan 0.000 0.426 33 A N 0.425 123.265 122.820 0.033 0.000 1.929 33 A HA -0.105 4.215 4.320 0.001 0.000 0.216 33 A C 1.939 179.518 177.584 -0.009 0.000 1.176 33 A CA 0.911 52.947 52.037 -0.001 0.000 0.628 33 A CB -0.464 18.520 19.000 -0.028 0.000 0.816 33 A HN 0.445 nan 8.150 nan 0.000 0.444 34 I N -1.245 119.334 120.570 0.015 0.000 2.202 34 I HA -0.262 3.909 4.170 0.001 0.000 0.242 34 I C 2.599 178.732 176.117 0.027 0.000 1.091 34 I CA 1.640 62.948 61.300 0.014 0.000 1.368 34 I CB -0.531 37.489 38.000 0.034 0.000 1.058 34 I HN 0.549 nan 8.210 nan 0.000 0.410 35 H N 1.510 120.573 119.070 -0.010 0.000 2.387 35 H HA -0.151 4.406 4.556 0.001 0.000 0.299 35 H C 2.132 177.454 175.328 -0.011 0.000 1.090 35 H CA 1.653 57.697 56.048 -0.008 0.000 1.332 35 H CB 0.273 30.033 29.762 -0.003 0.000 1.386 35 H HN 0.343 nan 8.280 nan 0.000 0.516 36 A N 0.241 122.987 122.820 -0.123 0.000 2.067 36 A HA 0.061 4.381 4.320 0.001 0.000 0.219 36 A C 2.009 179.498 177.584 -0.158 0.000 1.158 36 A CA 1.329 53.274 52.037 -0.153 0.000 0.661 36 A CB -0.781 18.198 19.000 -0.036 0.000 0.801 36 A HN 0.713 nan 8.150 nan 0.000 0.452 37 G N -0.822 107.899 108.800 -0.132 0.000 2.176 37 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 37 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 37 G C 0.193 175.040 174.900 -0.088 0.000 1.024 37 G CA 0.309 45.346 45.100 -0.105 0.000 0.755 37 G HN 0.707 nan 8.290 nan 0.000 0.507 38 R N -0.020 120.428 120.500 -0.087 0.000 2.679 38 R HA 0.287 4.628 4.340 0.001 0.000 0.268 38 R C 0.525 176.736 176.300 -0.148 0.000 1.044 38 R CA 0.232 56.278 56.100 -0.089 0.000 1.105 38 R CB 0.480 30.734 30.300 -0.076 0.000 0.989 38 R HN 0.218 nan 8.270 nan 0.000 0.447 39 K N 3.804 124.118 120.400 -0.144 0.000 2.206 39 K HA 0.240 4.560 4.320 0.001 0.000 0.268 39 K C -0.417 175.900 176.600 -0.473 0.000 1.111 39 K CA 0.113 56.234 56.287 -0.277 0.000 0.955 39 K CB 0.225 32.723 32.500 -0.005 0.000 1.406 39 K HN 0.379 nan 8.250 nan 0.000 0.427 40 I N 2.962 123.120 120.570 -0.687 0.000 2.433 40 I HA 0.398 4.568 4.170 0.001 0.000 0.292 40 I C -0.639 175.033 176.117 -0.743 0.000 1.001 40 I CA -0.902 60.092 61.300 -0.511 0.000 1.119 40 I CB 1.045 38.891 38.000 -0.256 0.000 1.289 40 I HN 0.264 nan 8.210 nan 0.000 0.438 41 F N 6.263 126.208 119.950 -0.008 0.000 2.529 41 F HA 0.554 5.085 4.527 0.007 0.000 0.320 41 F C -0.691 175.110 175.800 0.003 0.000 1.118 41 F CA -0.845 57.165 58.000 0.017 0.000 0.915 41 F CB 1.701 40.724 39.000 0.039 0.000 1.161 41 F HN 0.098 nan 8.300 nan 0.000 0.445 42 L N 2.421 123.746 121.223 0.170 0.000 2.322 42 L HA 0.578 4.918 4.340 0.001 0.000 0.281 42 L C -0.134 176.821 176.870 0.141 0.000 1.014 42 L CA -0.335 54.540 54.840 0.058 0.000 0.815 42 L CB 2.015 43.988 42.059 -0.144 0.000 1.247 42 L HN 0.539 nan 8.230 nan 0.000 0.421 43 T N 4.400 119.044 114.554 0.150 0.000 2.758 43 T HA 0.556 4.907 4.350 0.001 0.000 0.285 43 T C 0.250 175.016 174.700 0.111 0.000 0.981 43 T CA -0.245 61.941 62.100 0.143 0.000 0.965 43 T CB 0.465 69.419 68.868 0.143 0.000 0.927 43 T HN 0.256 nan 8.240 nan 0.000 0.448 44 I N 4.682 125.319 120.570 0.112 0.000 2.363 44 I HA 0.154 4.325 4.170 0.001 0.000 0.292 44 I C 0.517 176.668 176.117 0.056 0.000 1.075 44 I CA -0.588 60.765 61.300 0.089 0.000 1.333 44 I CB 0.297 38.363 38.000 0.111 0.000 1.415 44 I HN 0.485 nan 8.210 nan 0.000 0.502 45 N N 4.748 123.472 118.700 0.040 0.000 2.515 45 N HA 0.223 4.963 4.740 0.001 0.000 0.279 45 N C 0.960 176.479 175.510 0.016 0.000 1.164 45 N CA -0.215 52.849 53.050 0.022 0.000 0.982 45 N CB 1.494 39.992 38.487 0.019 0.000 1.170 45 N HN 0.668 nan 8.380 nan 0.000 0.474 46 A N 1.014 123.840 122.820 0.010 0.000 1.940 46 A HA -0.219 4.101 4.320 0.001 0.000 0.219 46 A C 1.250 178.838 177.584 0.006 0.000 1.176 46 A CA 1.955 53.997 52.037 0.008 0.000 0.631 46 A CB -0.472 18.531 19.000 0.005 0.000 0.814 46 A HN 0.791 nan 8.150 nan 0.000 0.446 47 D N -2.190 118.213 120.400 0.005 0.000 2.352 47 D HA 0.270 4.910 4.640 0.001 0.000 0.232 47 D C 1.179 177.481 176.300 0.003 0.000 1.055 47 D CA 1.044 55.046 54.000 0.004 0.000 0.891 47 D CB -0.586 40.216 40.800 0.004 0.000 0.897 47 D HN 0.812 nan 8.370 nan 0.000 0.529 48 G N 0.087 108.888 108.800 0.002 0.000 2.217 48 G HA2 -0.307 3.654 3.960 0.001 0.000 0.246 48 G HA3 -0.307 3.654 3.960 0.001 0.000 0.246 48 G C 0.477 175.374 174.900 -0.005 0.000 0.990 48 G CA 0.406 45.502 45.100 -0.007 0.000 0.627 48 G HN 0.877 nan 8.290 nan 0.000 0.522 49 S N -0.528 115.175 115.700 0.005 0.000 2.579 49 S HA 0.601 5.072 4.470 0.001 0.000 0.275 49 S C 0.046 174.656 174.600 0.016 0.000 1.345 49 S CA 0.163 58.369 58.200 0.010 0.000 1.031 49 S CB 2.273 65.486 63.200 0.022 0.000 0.892 49 S HN 1.195 nan 8.310 nan 0.000 0.529 50 V N 2.789 122.705 119.914 0.003 0.000 2.531 50 V HA 0.367 4.487 4.120 0.001 0.000 0.301 50 V C -1.208 174.896 176.094 0.016 0.000 1.034 50 V CA -0.811 61.479 62.300 -0.016 0.000 0.865 50 V CB 1.288 33.029 31.823 -0.136 0.000 0.995 50 V HN 0.914 nan 8.190 nan 0.000 0.424 51 Y N 4.239 124.500 120.300 -0.065 0.000 2.369 51 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 51 Y C 0.220 176.092 175.900 -0.048 0.000 0.961 51 Y CA -0.509 57.564 58.100 -0.046 0.000 1.186 51 Y CB 1.082 39.529 38.460 -0.021 0.000 1.139 51 Y HN 0.757 nan 8.280 nan 0.000 0.494 52 A N 6.493 129.067 122.820 -0.411 0.000 2.317 52 A HA 0.656 4.976 4.320 0.001 0.000 0.327 52 A C -0.988 176.344 177.584 -0.419 0.000 1.178 52 A CA -0.626 51.227 52.037 -0.306 0.000 0.817 52 A CB 0.554 19.407 19.000 -0.245 0.000 1.189 52 A HN 0.822 nan 8.150 nan 0.000 0.489 53 E N 1.507 121.605 120.200 -0.169 0.000 2.393 53 E HA 0.622 4.973 4.350 0.001 0.000 0.273 53 E C -1.063 175.552 176.600 0.025 0.000 0.918 53 E CA -0.832 55.519 56.400 -0.081 0.000 0.773 53 E CB 1.814 31.557 29.700 0.071 0.000 1.275 53 E HN 0.585 nan 8.360 nan 0.000 0.451 54 E N 1.532 121.746 120.200 0.024 0.000 2.199 54 E HA 0.421 4.772 4.350 0.001 0.000 0.269 54 E C -1.452 175.211 176.600 0.106 0.000 0.899 54 E CA -0.992 55.429 56.400 0.036 0.000 0.772 54 E CB 2.034 31.726 29.700 -0.013 0.000 1.155 54 E HN 0.369 nan 8.360 nan 0.000 0.408 55 V N 4.979 124.988 119.914 0.159 0.000 2.417 55 V HA 0.436 4.556 4.120 0.001 0.000 0.291 55 V C -0.429 175.732 176.094 0.111 0.000 1.024 55 V CA -0.544 61.852 62.300 0.161 0.000 0.861 55 V CB 1.148 33.118 31.823 0.245 0.000 0.985 55 V HN 0.694 nan 8.190 nan 0.000 0.436 56 K N 3.921 124.376 120.400 0.091 0.000 2.532 56 K HA 0.779 5.099 4.320 0.001 0.000 0.265 56 K C -3.154 173.502 176.600 0.092 0.000 0.948 56 K CA -1.808 54.524 56.287 0.075 0.000 0.842 56 K CB 1.517 34.051 32.500 0.057 0.000 1.392 56 K HN 0.339 nan 8.250 nan 0.000 0.436 57 P HA 0.052 nan 4.420 nan 0.000 0.267 57 P C -1.487 175.893 177.300 0.133 0.000 1.200 57 P CA -0.104 63.049 63.100 0.088 0.000 0.772 57 P CB 0.169 31.893 31.700 0.041 0.000 0.855 58 F N 3.444 123.400 119.950 0.010 0.000 2.467 58 F HA 0.505 5.032 4.527 0.000 0.000 0.336 58 F C -2.018 173.785 175.800 0.006 0.000 1.123 58 F CA -2.325 55.680 58.000 0.008 0.000 0.964 58 F CB 0.772 39.777 39.000 0.008 0.000 1.136 58 F HN 0.268 nan 8.300 nan 0.000 0.447 59 P HA 0.370 nan 4.420 nan 0.000 0.276 59 P C -0.636 176.489 177.300 -0.292 0.000 1.261 59 P CA -0.434 62.124 63.100 -0.905 0.000 0.800 59 P CB 1.104 32.347 31.700 -0.762 0.000 1.066 60 S N 0.000 115.602 115.700 -0.163 0.000 2.498 60 S HA 0.000 4.470 4.470 0.001 0.000 0.327 60 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 60 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 60 S HN 0.000 nan 8.310 nan 0.000 0.517