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 3ag1_1_J DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.452 120.781 120.200 0.214 0.000 2.277 2 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 2 E C -1.309 175.359 176.600 0.114 0.000 0.901 2 E CA -0.962 55.509 56.400 0.120 0.000 0.782 2 E CB 1.592 31.331 29.700 0.066 0.000 1.228 2 E HN 0.486 nan 8.360 nan 0.000 0.424 3 N N 2.650 121.395 118.700 0.076 0.000 2.448 3 N HA 0.043 4.783 4.740 -0.000 0.000 0.250 3 N C -0.535 175.006 175.510 0.053 0.000 1.136 3 N CA 0.146 53.231 53.050 0.059 0.000 0.953 3 N CB 0.299 38.811 38.487 0.043 0.000 1.251 3 N HN 0.367 nan 8.380 nan 0.000 0.502 4 R N 3.019 123.555 120.500 0.059 0.000 2.586 4 R HA 0.137 4.476 4.340 -0.000 0.000 0.306 4 R C 1.068 177.400 176.300 0.053 0.000 1.079 4 R CA -0.174 55.958 56.100 0.054 0.000 1.083 4 R CB -0.133 30.203 30.300 0.061 0.000 1.306 4 R HN 0.330 nan 8.270 nan 0.000 0.567 5 V N 0.840 120.782 119.914 0.047 0.000 2.407 5 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 5 V C 2.498 178.624 176.094 0.053 0.000 1.055 5 V CA 2.237 64.566 62.300 0.048 0.000 1.049 5 V CB -0.521 31.322 31.823 0.033 0.000 0.662 5 V HN 0.351 nan 8.190 nan 0.000 0.455 6 A N -0.069 122.776 122.820 0.042 0.000 1.972 6 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 6 A C 2.147 179.755 177.584 0.039 0.000 1.169 6 A CA 1.821 53.880 52.037 0.037 0.000 0.635 6 A CB -0.388 18.628 19.000 0.027 0.000 0.810 6 A HN 0.676 nan 8.150 nan 0.000 0.446 7 E N -0.152 120.072 120.200 0.039 0.000 2.107 7 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 7 E C 1.793 178.419 176.600 0.042 0.000 0.982 7 E CA 0.969 57.387 56.400 0.030 0.000 0.809 7 E CB -0.109 29.606 29.700 0.026 0.000 0.756 7 E HN 0.331 nan 8.360 nan 0.000 0.459 8 K N 1.220 121.674 120.400 0.090 0.000 2.097 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 8 K C 2.114 178.854 176.600 0.234 0.000 1.050 8 K CA 1.094 57.492 56.287 0.185 0.000 0.938 8 K CB -0.271 32.370 32.500 0.236 0.000 0.718 8 K HN 0.257 nan 8.250 nan 0.000 0.442 9 Q N 0.736 120.624 119.800 0.147 0.000 2.096 9 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 9 Q C 2.212 178.264 176.000 0.087 0.000 0.982 9 Q CA 1.798 57.675 55.803 0.123 0.000 0.850 9 Q CB -0.216 28.565 28.738 0.071 0.000 0.901 9 Q HN 0.322 nan 8.270 nan 0.000 0.422 10 K N 0.794 121.220 120.400 0.043 0.000 2.025 10 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 10 K C 2.099 178.678 176.600 -0.036 0.000 1.049 10 K CA 0.898 57.189 56.287 0.007 0.000 0.933 10 K CB -0.197 32.301 32.500 -0.003 0.000 0.714 10 K HN 0.110 nan 8.250 nan 0.000 0.438 11 L N 0.886 122.055 121.223 -0.090 0.000 1.990 11 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 11 L C 1.903 178.582 176.870 -0.318 0.000 1.072 11 L CA 1.887 56.577 54.840 -0.252 0.000 0.755 11 L CB -0.613 41.203 42.059 -0.405 0.000 0.889 11 L HN 0.247 nan 8.230 nan 0.000 0.432 12 F N -0.897 119.048 119.950 -0.007 0.000 2.661 12 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 12 F C 2.195 177.989 175.800 -0.010 0.000 1.137 12 F CA 0.630 58.625 58.000 -0.009 0.000 1.454 12 F CB -0.139 38.857 39.000 -0.006 0.000 1.103 12 F HN 0.257 nan 8.300 nan 0.000 0.577 13 Q N -0.154 119.699 119.800 0.088 0.000 2.319 13 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 13 Q C 0.292 176.300 176.000 0.014 0.000 0.896 13 Q CA -0.118 55.718 55.803 0.056 0.000 0.942 13 Q CB 0.237 29.004 28.738 0.048 0.000 1.083 13 Q HN 0.335 nan 8.270 nan 0.000 0.510 14 E N 2.004 122.193 120.200 -0.018 0.000 2.465 14 E HA -0.096 4.254 4.350 -0.000 0.000 0.260 14 E C -0.533 176.055 176.600 -0.020 0.000 0.980 14 E CA -0.033 56.348 56.400 -0.032 0.000 0.927 14 E CB 0.470 30.131 29.700 -0.066 0.000 0.934 14 E HN -0.003 nan 8.360 nan 0.000 0.459 15 D N 3.623 124.014 120.400 -0.015 0.000 2.688 15 D HA -0.011 4.629 4.640 -0.000 0.000 0.228 15 D C 0.028 176.318 176.300 -0.017 0.000 1.116 15 D CA -0.150 53.843 54.000 -0.011 0.000 1.023 15 D CB -0.519 40.277 40.800 -0.007 0.000 1.100 15 D HN 0.357 nan 8.370 nan 0.000 0.487 16 N N 0.581 119.267 118.700 -0.023 0.000 2.214 16 N HA 0.160 4.900 4.740 -0.000 0.000 0.214 16 N C 1.483 176.977 175.510 -0.027 0.000 1.132 16 N CA 0.092 53.125 53.050 -0.029 0.000 0.856 16 N CB 0.403 38.865 38.487 -0.042 0.000 1.020 16 N HN 0.198 nan 8.380 nan 0.000 0.509 17 G N 0.097 108.885 108.800 -0.020 0.000 2.228 17 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.270 17 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.270 17 G C -0.109 174.773 174.900 -0.030 0.000 0.976 17 G CA 0.597 45.686 45.100 -0.019 0.000 0.636 17 G HN 0.388 nan 8.290 nan 0.000 0.542 18 L N 2.795 123.993 121.223 -0.042 0.000 2.453 18 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 18 L C -0.827 176.003 176.870 -0.067 0.000 1.182 18 L CA -1.566 53.231 54.840 -0.072 0.000 0.858 18 L CB 0.361 42.371 42.059 -0.082 0.000 1.120 18 L HN 0.093 nan 8.230 nan 0.000 0.474 19 P HA -0.013 nan 4.420 nan 0.000 0.274 19 P C 0.804 178.056 177.300 -0.079 0.000 1.246 19 P CA -0.373 62.689 63.100 -0.063 0.000 0.795 19 P CB 1.480 33.163 31.700 -0.028 0.000 1.006 20 V N 1.809 121.744 119.914 0.035 0.000 2.380 20 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 20 V C 2.399 178.531 176.094 0.064 0.000 1.063 20 V CA 2.486 64.828 62.300 0.070 0.000 1.055 20 V CB -1.591 30.267 31.823 0.058 0.000 0.657 20 V HN 0.710 nan 8.190 nan 0.000 0.455 21 H N -1.134 117.928 119.070 -0.013 0.000 2.559 21 H HA 0.050 4.606 4.556 -0.000 0.000 0.273 21 H C 1.523 176.841 175.328 -0.017 0.000 1.000 21 H CA 1.202 57.235 56.048 -0.025 0.000 1.195 21 H CB -0.170 29.549 29.762 -0.072 0.000 1.368 21 H HN 0.514 nan 8.280 nan 0.000 0.592 22 L N -0.158 120.844 121.223 -0.369 0.000 2.966 22 L HA 0.196 4.536 4.340 -0.000 0.000 0.262 22 L C 2.064 178.877 176.870 -0.096 0.000 1.165 22 L CA -0.061 54.622 54.840 -0.263 0.000 0.978 22 L CB 0.395 42.202 42.059 -0.420 0.000 1.337 22 L HN -0.003 nan 8.230 nan 0.000 0.563 23 K N 0.918 121.313 120.400 -0.007 0.000 2.439 23 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 23 K C 1.775 178.352 176.600 -0.040 0.000 1.041 23 K CA 0.922 57.224 56.287 0.025 0.000 0.970 23 K CB 0.114 32.709 32.500 0.158 0.000 0.773 23 K HN 0.298 nan 8.250 nan 0.000 0.479 24 G N -0.700 108.165 108.800 0.108 0.000 2.838 24 G HA2 0.330 4.290 3.960 -0.000 0.000 0.210 24 G HA3 0.330 4.290 3.960 -0.000 0.000 0.210 24 G C 0.502 175.387 174.900 -0.025 0.000 1.153 24 G CA 0.293 45.413 45.100 0.034 0.000 0.778 24 G HN 0.529 nan 8.290 nan 0.000 0.539 25 G N -0.876 107.915 108.800 -0.016 0.000 2.250 25 G HA2 0.324 4.284 3.960 -0.000 0.000 0.196 25 G HA3 0.324 4.284 3.960 -0.000 0.000 0.196 25 G C 0.964 175.864 174.900 0.000 0.000 1.308 25 G CA 0.385 45.468 45.100 -0.028 0.000 1.207 25 G HN 0.896 nan 8.290 nan 0.000 0.505 26 A N -0.984 121.839 122.820 0.005 0.000 2.016 26 A HA 0.294 4.614 4.320 -0.000 0.000 0.217 26 A C 2.405 180.010 177.584 0.035 0.000 1.162 26 A CA 2.841 54.888 52.037 0.017 0.000 0.662 26 A CB -0.873 18.134 19.000 0.011 0.000 0.812 26 A HN 1.278 nan 8.150 nan 0.000 0.450 27 T N 0.570 115.147 114.554 0.039 0.000 2.821 27 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 27 T C 1.364 176.109 174.700 0.074 0.000 1.046 27 T CA 1.450 63.581 62.100 0.052 0.000 1.139 27 T CB -0.408 68.491 68.868 0.051 0.000 0.871 27 T HN 0.437 nan 8.240 nan 0.000 0.454 28 D N 1.432 121.879 120.400 0.079 0.000 2.116 28 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 28 D C 2.184 178.571 176.300 0.145 0.000 0.998 28 D CA 0.922 54.983 54.000 0.101 0.000 0.836 28 D CB -0.478 40.362 40.800 0.067 0.000 0.951 28 D HN 0.318 nan 8.370 nan 0.000 0.449 29 N N 0.200 118.972 118.700 0.120 0.000 2.120 29 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 29 N C 2.108 177.733 175.510 0.190 0.000 1.024 29 N CA 0.600 53.760 53.050 0.184 0.000 0.852 29 N CB -0.029 38.526 38.487 0.113 0.000 1.003 29 N HN 0.253 nan 8.380 nan 0.000 0.424 30 I N 0.789 121.427 120.570 0.113 0.000 2.142 30 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 30 I C 2.231 178.394 176.117 0.076 0.000 1.078 30 I CA 0.625 61.970 61.300 0.076 0.000 1.343 30 I CB -0.223 37.807 38.000 0.051 0.000 1.046 30 I HN 0.057 nan 8.210 nan 0.000 0.405 31 L N 0.315 121.596 121.223 0.096 0.000 2.043 31 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 31 L C 2.503 179.450 176.870 0.128 0.000 1.075 31 L CA 2.030 56.928 54.840 0.097 0.000 0.752 31 L CB -1.172 40.950 42.059 0.105 0.000 0.891 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 Y N 0.147 120.482 120.300 0.058 0.000 2.200 32 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 32 Y C 2.663 178.593 175.900 0.050 0.000 1.137 32 Y CA 1.683 59.826 58.100 0.071 0.000 1.163 32 Y CB -0.248 38.284 38.460 0.121 0.000 0.988 32 Y HN 0.114 nan 8.280 nan 0.000 0.518 33 R N -0.590 119.767 120.500 -0.237 0.000 2.075 33 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 33 R C 2.255 178.440 176.300 -0.191 0.000 1.126 33 R CA 1.481 57.403 56.100 -0.297 0.000 0.963 33 R CB -0.652 29.588 30.300 -0.100 0.000 0.858 33 R HN 0.256 nan 8.270 nan 0.000 0.435 34 V N 0.738 120.596 119.914 -0.094 0.000 2.287 34 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 34 V C 2.117 178.165 176.094 -0.077 0.000 1.053 34 V CA 2.325 64.586 62.300 -0.064 0.000 1.027 34 V CB -0.606 31.203 31.823 -0.023 0.000 0.646 34 V HN 0.432 nan 8.190 nan 0.000 0.447 35 T N -0.500 114.007 114.554 -0.080 0.000 2.708 35 T HA -0.245 4.105 4.350 -0.000 0.000 0.266 35 T C 1.865 176.510 174.700 -0.092 0.000 1.037 35 T CA 2.089 64.155 62.100 -0.056 0.000 1.146 35 T CB -0.320 68.543 68.868 -0.008 0.000 0.865 35 T HN 0.309 nan 8.240 nan 0.000 0.435 36 M N 1.314 120.798 119.600 -0.194 0.000 2.132 36 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 36 M C 2.241 178.465 176.300 -0.127 0.000 1.065 36 M CA 1.538 56.718 55.300 -0.200 0.000 1.122 36 M CB -0.928 31.418 32.600 -0.423 0.000 1.365 36 M HN 0.121 nan 8.290 nan 0.000 0.411 37 T N 0.627 115.105 114.554 -0.127 0.000 2.708 37 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 37 T C 1.813 176.484 174.700 -0.048 0.000 1.037 37 T CA 1.640 63.694 62.100 -0.077 0.000 1.146 37 T CB -0.441 68.384 68.868 -0.073 0.000 0.865 37 T HN 0.361 nan 8.240 nan 0.000 0.435 38 L N 0.478 121.674 121.223 -0.044 0.000 2.046 38 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 38 L C 2.916 179.781 176.870 -0.008 0.000 1.077 38 L CA 0.925 55.751 54.840 -0.024 0.000 0.747 38 L CB -0.698 41.349 42.059 -0.020 0.000 0.896 38 L HN 0.402 nan 8.230 nan 0.000 0.432 39 C N -0.219 119.072 119.300 -0.015 0.000 2.413 39 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 39 C C 2.707 177.702 174.990 0.009 0.000 1.236 39 C CA 0.650 59.668 59.018 -0.000 0.000 1.735 39 C CB -0.820 26.916 27.740 -0.006 0.000 2.031 39 C HN 0.437 nan 8.230 nan 0.000 0.474 40 L N 0.441 121.662 121.223 -0.003 0.000 2.162 40 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 40 L C 2.844 179.729 176.870 0.025 0.000 1.086 40 L CA 1.441 56.286 54.840 0.009 0.000 0.778 40 L CB -1.143 40.913 42.059 -0.005 0.000 0.928 40 L HN 0.468 nan 8.230 nan 0.000 0.446 41 G N 0.104 108.913 108.800 0.015 0.000 2.421 41 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 41 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 41 G C 1.612 176.558 174.900 0.077 0.000 1.171 41 G CA 0.764 45.880 45.100 0.026 0.000 0.775 41 G HN 0.453 nan 8.290 nan 0.000 0.543 42 G N 0.215 109.059 108.800 0.074 0.000 2.469 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 42 G C 1.847 176.829 174.900 0.136 0.000 1.150 42 G CA 1.848 47.025 45.100 0.128 0.000 0.763 42 G HN 0.405 nan 8.290 nan 0.000 0.561 43 T N 1.060 115.665 114.554 0.085 0.000 2.821 43 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 43 T C 2.409 177.163 174.700 0.090 0.000 1.046 43 T CA 0.706 62.848 62.100 0.069 0.000 1.139 43 T CB -0.118 68.778 68.868 0.046 0.000 0.871 43 T HN 0.150 nan 8.240 nan 0.000 0.454 44 L N -0.325 120.964 121.223 0.109 0.000 2.109 44 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 44 L C 2.400 179.395 176.870 0.208 0.000 1.086 44 L CA 1.228 56.145 54.840 0.128 0.000 0.760 44 L CB -0.508 41.614 42.059 0.104 0.000 0.910 44 L HN 0.247 nan 8.230 nan 0.000 0.437 45 Y N 0.945 121.286 120.300 0.069 0.000 2.224 45 Y HA -0.285 4.264 4.550 -0.000 0.000 0.289 45 Y C 2.913 178.910 175.900 0.162 0.000 1.146 45 Y CA 1.352 59.512 58.100 0.100 0.000 1.182 45 Y CB -0.461 38.023 38.460 0.041 0.000 0.983 45 Y HN 0.257 nan 8.280 nan 0.000 0.524 46 S N -0.347 115.335 115.700 -0.030 0.000 2.406 46 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 46 S C 2.038 176.608 174.600 -0.051 0.000 1.020 46 S CA 1.186 59.308 58.200 -0.130 0.000 0.965 46 S CB -0.906 62.268 63.200 -0.044 0.000 0.798 46 S HN 0.507 nan 8.310 nan 0.000 0.488 47 L N -0.344 120.898 121.223 0.031 0.000 2.093 47 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 47 L C 2.616 179.529 176.870 0.072 0.000 1.085 47 L CA 1.839 56.709 54.840 0.050 0.000 0.755 47 L CB -0.808 41.298 42.059 0.078 0.000 0.904 47 L HN 0.366 nan 8.230 nan 0.000 0.435 48 Y N 0.426 120.740 120.300 0.024 0.000 2.097 48 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 48 Y C 2.740 178.672 175.900 0.054 0.000 1.152 48 Y CA 1.750 59.887 58.100 0.061 0.000 1.136 48 Y CB -0.668 37.854 38.460 0.103 0.000 0.975 48 Y HN 0.140 nan 8.280 nan 0.000 0.498 49 C N 0.586 119.784 119.300 -0.171 0.000 2.413 49 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 49 C C 2.866 177.827 174.990 -0.049 0.000 1.248 49 C CA 1.182 60.089 59.018 -0.184 0.000 1.742 49 C CB -1.600 25.988 27.740 -0.254 0.000 2.017 49 C HN 0.729 nan 8.230 nan 0.000 0.481 50 L N 1.219 122.410 121.223 -0.054 0.000 2.012 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 50 L C 2.493 179.350 176.870 -0.021 0.000 1.073 50 L CA 2.491 57.317 54.840 -0.025 0.000 0.748 50 L CB -1.372 40.671 42.059 -0.026 0.000 0.891 50 L HN 0.458 nan 8.230 nan 0.000 0.431 51 G N -1.013 107.772 108.800 -0.026 0.000 2.418 51 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G C 1.280 176.240 174.900 0.101 0.000 1.158 51 G CA 0.671 45.793 45.100 0.037 0.000 0.771 51 G HN 0.627 nan 8.290 nan 0.000 0.545 52 W N 1.676 122.855 121.300 -0.202 0.000 2.335 52 W HA 0.049 4.709 4.660 -0.000 0.000 0.311 52 W C 2.632 179.231 176.519 0.134 0.000 1.213 52 W CA 2.172 59.463 57.345 -0.089 0.000 1.274 52 W CB -0.047 29.200 29.460 -0.356 0.000 1.148 52 W HN 0.209 nan 8.180 nan 0.000 0.498 53 A N -0.899 121.984 122.820 0.105 0.000 2.206 53 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 53 A C 1.831 179.311 177.584 -0.173 0.000 1.158 53 A CA 1.406 53.423 52.037 -0.032 0.000 0.761 53 A CB -0.679 18.389 19.000 0.114 0.000 0.801 53 A HN 0.190 nan 8.150 nan 0.000 0.473 54 S N -0.837 114.727 115.700 -0.225 0.000 2.496 54 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 54 S C -0.074 174.061 174.600 -0.774 0.000 0.996 54 S CA 0.186 58.107 58.200 -0.466 0.000 0.927 54 S CB -0.193 62.675 63.200 -0.554 0.000 0.774 54 S HN 0.474 nan 8.310 nan 0.000 0.524 55 F N 2.003 121.771 119.950 -0.303 0.000 2.470 55 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 55 F C -2.314 173.094 175.800 -0.652 0.000 1.072 55 F CA -2.804 54.947 58.000 -0.415 0.000 0.989 55 F CB 0.533 39.292 39.000 -0.402 0.000 1.193 55 F HN -0.153 nan 8.300 nan 0.000 0.481 56 P HA 0.136 nan 4.420 nan 0.000 0.275 56 P C -1.105 175.792 177.300 -0.673 0.000 1.228 56 P CA -0.204 62.665 63.100 -0.384 0.000 0.786 56 P CB 0.483 32.065 31.700 -0.197 0.000 0.927 57 H N 1.220 120.181 119.070 -0.182 0.000 2.432 57 H HA 0.176 4.732 4.556 -0.000 0.000 0.226 57 H C 0.770 176.079 175.328 -0.032 0.000 1.634 57 H CA -0.556 55.417 56.048 -0.126 0.000 1.253 57 H CB 0.012 29.666 29.762 -0.180 0.000 1.584 57 H HN 0.190 nan 8.280 nan 0.000 0.545 58 K N 0.000 120.390 120.400 -0.017 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 58 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543