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 2zxw_1_J DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPH 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 0.007 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 E N 0.672 120.979 120.200 0.178 0.000 2.202 2 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 2 E C -0.842 175.823 176.600 0.109 0.000 0.951 2 E CA -1.176 55.289 56.400 0.109 0.000 0.813 2 E CB 1.443 31.179 29.700 0.059 0.000 1.151 2 E HN 0.402 nan 8.360 nan 0.000 0.398 3 N N 2.422 121.167 118.700 0.075 0.000 2.406 3 N HA -0.024 4.716 4.740 -0.000 0.000 0.265 3 N C -0.347 175.196 175.510 0.055 0.000 1.203 3 N CA 0.251 53.337 53.050 0.060 0.000 0.945 3 N CB 0.358 38.871 38.487 0.042 0.000 1.165 3 N HN 0.340 nan 8.380 nan 0.000 0.485 4 R N 3.303 123.840 120.500 0.062 0.000 2.552 4 R HA 0.131 4.471 4.340 -0.000 0.000 0.314 4 R C 1.246 177.581 176.300 0.057 0.000 1.041 4 R CA -0.250 55.884 56.100 0.057 0.000 1.076 4 R CB -0.369 29.969 30.300 0.063 0.000 1.290 4 R HN 0.342 nan 8.270 nan 0.000 0.563 5 V N 1.092 121.037 119.914 0.052 0.000 2.287 5 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 5 V C 2.516 178.645 176.094 0.059 0.000 1.053 5 V CA 2.380 64.712 62.300 0.054 0.000 1.027 5 V CB -0.627 31.220 31.823 0.039 0.000 0.646 5 V HN 0.355 nan 8.190 nan 0.000 0.447 6 A N -0.431 122.416 122.820 0.045 0.000 1.978 6 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 6 A C 2.151 179.759 177.584 0.039 0.000 1.170 6 A CA 1.974 54.034 52.037 0.039 0.000 0.636 6 A CB -0.442 18.575 19.000 0.028 0.000 0.810 6 A HN 0.690 nan 8.150 nan 0.000 0.448 7 E N -0.343 119.880 120.200 0.039 0.000 2.072 7 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 7 E C 1.825 178.446 176.600 0.035 0.000 0.982 7 E CA 0.988 57.404 56.400 0.026 0.000 0.803 7 E CB -0.098 29.614 29.700 0.021 0.000 0.755 7 E HN 0.327 nan 8.360 nan 0.000 0.453 8 K N 1.132 121.583 120.400 0.086 0.000 2.097 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 8 K C 2.088 178.836 176.600 0.247 0.000 1.050 8 K CA 1.036 57.432 56.287 0.181 0.000 0.938 8 K CB -0.280 32.375 32.500 0.258 0.000 0.718 8 K HN 0.234 nan 8.250 nan 0.000 0.442 9 Q N 0.665 120.561 119.800 0.159 0.000 2.096 9 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 9 Q C 2.202 178.258 176.000 0.093 0.000 0.982 9 Q CA 1.376 57.260 55.803 0.135 0.000 0.850 9 Q CB -0.106 28.679 28.738 0.079 0.000 0.901 9 Q HN 0.223 nan 8.270 nan 0.000 0.422 10 K N 0.701 121.127 120.400 0.043 0.000 2.025 10 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 10 K C 2.119 178.694 176.600 -0.042 0.000 1.049 10 K CA 0.907 57.195 56.287 0.002 0.000 0.933 10 K CB -0.135 32.358 32.500 -0.011 0.000 0.714 10 K HN 0.123 nan 8.250 nan 0.000 0.438 11 L N 0.734 121.893 121.223 -0.105 0.000 2.017 11 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 11 L C 1.863 178.512 176.870 -0.368 0.000 1.073 11 L CA 1.797 56.463 54.840 -0.290 0.000 0.745 11 L CB -0.623 41.162 42.059 -0.457 0.000 0.894 11 L HN 0.119 nan 8.230 nan 0.000 0.432 12 F N -0.825 119.121 119.950 -0.006 0.000 2.661 12 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 12 F C 2.329 178.124 175.800 -0.009 0.000 1.137 12 F CA 0.575 58.570 58.000 -0.008 0.000 1.454 12 F CB -0.281 38.716 39.000 -0.005 0.000 1.103 12 F HN 0.216 nan 8.300 nan 0.000 0.577 13 Q N 0.170 120.031 119.800 0.102 0.000 2.392 13 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 13 Q C 0.584 176.596 176.000 0.020 0.000 0.917 13 Q CA -0.082 55.759 55.803 0.063 0.000 0.939 13 Q CB 0.137 28.907 28.738 0.053 0.000 1.063 13 Q HN 0.366 nan 8.270 nan 0.000 0.516 14 E N 2.067 122.259 120.200 -0.012 0.000 2.480 14 E HA -0.119 4.231 4.350 -0.000 0.000 0.258 14 E C -0.667 175.922 176.600 -0.019 0.000 0.984 14 E CA -0.103 56.279 56.400 -0.030 0.000 0.930 14 E CB 0.463 30.123 29.700 -0.066 0.000 0.936 14 E HN -0.057 nan 8.360 nan 0.000 0.466 15 D N 3.878 124.269 120.400 -0.014 0.000 2.600 15 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 15 D C -0.076 176.215 176.300 -0.016 0.000 1.119 15 D CA -0.108 53.886 54.000 -0.010 0.000 1.051 15 D CB -0.441 40.356 40.800 -0.006 0.000 1.106 15 D HN 0.443 nan 8.370 nan 0.000 0.491 16 N N 0.846 119.533 118.700 -0.021 0.000 2.187 16 N HA 0.149 4.889 4.740 -0.000 0.000 0.212 16 N C 1.392 176.888 175.510 -0.024 0.000 1.152 16 N CA 0.038 53.073 53.050 -0.026 0.000 0.872 16 N CB 0.387 38.851 38.487 -0.038 0.000 1.025 16 N HN 0.175 nan 8.380 nan 0.000 0.514 17 G N 0.317 109.108 108.800 -0.016 0.000 2.187 17 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 17 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 17 G C -0.343 174.542 174.900 -0.025 0.000 1.000 17 G CA 0.477 45.568 45.100 -0.015 0.000 0.718 17 G HN 0.391 nan 8.290 nan 0.000 0.519 18 L N 2.013 123.216 121.223 -0.034 0.000 2.331 18 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 18 L C -1.156 175.677 176.870 -0.061 0.000 1.106 18 L CA -2.029 52.773 54.840 -0.063 0.000 0.824 18 L CB 0.882 42.898 42.059 -0.072 0.000 1.142 18 L HN -0.021 nan 8.230 nan 0.000 0.443 19 P HA -0.066 nan 4.420 nan 0.000 0.269 19 P C 0.789 178.030 177.300 -0.098 0.000 1.209 19 P CA -0.107 62.944 63.100 -0.082 0.000 0.776 19 P CB 1.296 32.932 31.700 -0.108 0.000 0.876 20 V N 2.992 122.923 119.914 0.028 0.000 2.469 20 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 20 V C 2.331 178.460 176.094 0.057 0.000 1.064 20 V CA 2.253 64.588 62.300 0.059 0.000 1.066 20 V CB -1.561 30.288 31.823 0.043 0.000 0.667 20 V HN 0.701 nan 8.190 nan 0.000 0.461 21 H N -0.861 118.212 119.070 0.005 0.000 2.545 21 H HA -0.008 4.548 4.556 -0.000 0.000 0.282 21 H C 1.539 176.877 175.328 0.017 0.000 1.020 21 H CA 1.421 57.471 56.048 0.004 0.000 1.243 21 H CB -0.191 29.560 29.762 -0.019 0.000 1.377 21 H HN 0.513 nan 8.280 nan 0.000 0.581 22 L N -0.204 120.834 121.223 -0.308 0.000 2.966 22 L HA 0.186 4.526 4.340 -0.000 0.000 0.262 22 L C 2.105 178.934 176.870 -0.068 0.000 1.165 22 L CA -0.041 54.663 54.840 -0.228 0.000 0.978 22 L CB 0.354 42.177 42.059 -0.394 0.000 1.337 22 L HN 0.021 nan 8.230 nan 0.000 0.563 23 K N 1.092 121.510 120.400 0.029 0.000 2.439 23 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 23 K C 1.799 178.414 176.600 0.026 0.000 1.041 23 K CA 0.913 57.246 56.287 0.076 0.000 0.970 23 K CB 0.082 32.727 32.500 0.243 0.000 0.773 23 K HN 0.273 nan 8.250 nan 0.000 0.479 24 G N -0.261 108.646 108.800 0.177 0.000 2.813 24 G HA2 0.278 4.238 3.960 -0.000 0.000 0.209 24 G HA3 0.278 4.238 3.960 -0.000 0.000 0.209 24 G C 0.485 175.371 174.900 -0.024 0.000 1.150 24 G CA 0.292 45.448 45.100 0.092 0.000 0.785 24 G HN 0.573 nan 8.290 nan 0.000 0.535 25 G N -1.267 107.517 108.800 -0.027 0.000 2.447 25 G HA2 0.278 4.238 3.960 -0.000 0.000 0.220 25 G HA3 0.278 4.238 3.960 -0.000 0.000 0.220 25 G C 0.966 175.865 174.900 -0.001 0.000 1.261 25 G CA 0.262 45.343 45.100 -0.031 0.000 1.000 25 G HN 1.003 nan 8.290 nan 0.000 0.515 26 A N -1.250 121.570 122.820 0.001 0.000 1.969 26 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 26 A C 2.561 180.165 177.584 0.033 0.000 1.169 26 A CA 3.122 55.167 52.037 0.013 0.000 0.635 26 A CB -1.097 17.908 19.000 0.008 0.000 0.810 26 A HN 1.696 nan 8.150 nan 0.000 0.445 27 T N 0.547 115.123 114.554 0.036 0.000 2.720 27 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 27 T C 1.353 176.096 174.700 0.073 0.000 1.037 27 T CA 1.569 63.700 62.100 0.051 0.000 1.144 27 T CB -0.505 68.393 68.868 0.051 0.000 0.864 27 T HN 0.475 nan 8.240 nan 0.000 0.444 28 D N 1.256 121.702 120.400 0.077 0.000 2.149 28 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 28 D C 2.189 178.571 176.300 0.137 0.000 0.990 28 D CA 0.842 54.903 54.000 0.102 0.000 0.839 28 D CB -0.449 40.397 40.800 0.076 0.000 0.948 28 D HN 0.445 nan 8.370 nan 0.000 0.460 29 N N 0.353 119.115 118.700 0.103 0.000 2.106 29 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 29 N C 2.161 177.781 175.510 0.184 0.000 1.029 29 N CA 0.630 53.767 53.050 0.145 0.000 0.848 29 N CB -0.039 38.495 38.487 0.079 0.000 1.007 29 N HN 0.228 nan 8.380 nan 0.000 0.423 30 I N 1.270 121.907 120.570 0.112 0.000 2.069 30 I HA -0.294 3.876 4.170 -0.000 0.000 0.237 30 I C 2.412 178.579 176.117 0.084 0.000 1.053 30 I CA 1.011 62.361 61.300 0.083 0.000 1.311 30 I CB -0.384 37.648 38.000 0.053 0.000 1.030 30 I HN 0.061 nan 8.210 nan 0.000 0.398 31 L N 0.186 121.466 121.223 0.094 0.000 2.043 31 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 31 L C 2.495 179.425 176.870 0.100 0.000 1.075 31 L CA 1.953 56.843 54.840 0.085 0.000 0.752 31 L CB -1.091 41.023 42.059 0.093 0.000 0.891 31 L HN 0.320 nan 8.230 nan 0.000 0.432 32 Y N 0.195 120.530 120.300 0.057 0.000 2.128 32 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 32 Y C 2.693 178.621 175.900 0.046 0.000 1.154 32 Y CA 1.945 60.086 58.100 0.068 0.000 1.149 32 Y CB -0.265 38.266 38.460 0.119 0.000 0.976 32 Y HN 0.113 nan 8.280 nan 0.000 0.505 33 R N -0.574 119.847 120.500 -0.130 0.000 2.096 33 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 33 R C 2.214 178.416 176.300 -0.164 0.000 1.127 33 R CA 1.533 57.523 56.100 -0.184 0.000 0.968 33 R CB -0.521 29.787 30.300 0.013 0.000 0.861 33 R HN 0.295 nan 8.270 nan 0.000 0.440 34 V N 0.289 120.149 119.914 -0.091 0.000 2.307 34 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 34 V C 2.119 178.155 176.094 -0.095 0.000 1.045 34 V CA 2.165 64.424 62.300 -0.069 0.000 1.024 34 V CB -0.526 31.280 31.823 -0.028 0.000 0.651 34 V HN 0.398 nan 8.190 nan 0.000 0.449 35 T N 0.057 114.545 114.554 -0.109 0.000 2.635 35 T HA -0.318 4.032 4.350 -0.000 0.000 0.267 35 T C 1.875 176.486 174.700 -0.147 0.000 1.040 35 T CA 2.429 64.466 62.100 -0.105 0.000 1.156 35 T CB -0.367 68.453 68.868 -0.079 0.000 0.863 35 T HN 0.334 nan 8.240 nan 0.000 0.430 36 M N 1.024 120.458 119.600 -0.278 0.000 2.296 36 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 36 M C 2.096 178.301 176.300 -0.159 0.000 1.064 36 M CA 1.374 56.515 55.300 -0.264 0.000 1.109 36 M CB -0.723 31.578 32.600 -0.498 0.000 1.396 36 M HN 0.116 nan 8.290 nan 0.000 0.430 37 T N 0.574 115.041 114.554 -0.144 0.000 2.732 37 T HA -0.049 4.301 4.350 -0.000 0.000 0.261 37 T C 1.759 176.424 174.700 -0.058 0.000 1.040 37 T CA 1.578 63.627 62.100 -0.086 0.000 1.145 37 T CB -0.378 68.446 68.868 -0.074 0.000 0.866 37 T HN 0.367 nan 8.240 nan 0.000 0.427 38 L N 0.641 121.830 121.223 -0.057 0.000 2.013 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 38 L C 2.951 179.810 176.870 -0.018 0.000 1.073 38 L CA 1.187 56.006 54.840 -0.035 0.000 0.753 38 L CB -0.898 41.141 42.059 -0.032 0.000 0.890 38 L HN 0.411 nan 8.230 nan 0.000 0.432 39 C N -0.183 119.098 119.300 -0.031 0.000 2.436 39 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 39 C C 2.764 177.753 174.990 -0.001 0.000 1.241 39 C CA 0.615 59.624 59.018 -0.015 0.000 1.721 39 C CB -0.852 26.871 27.740 -0.028 0.000 2.043 39 C HN 0.428 nan 8.230 nan 0.000 0.472 40 L N 0.761 121.976 121.223 -0.014 0.000 2.056 40 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 40 L C 2.845 179.727 176.870 0.019 0.000 1.078 40 L CA 1.628 56.470 54.840 0.003 0.000 0.749 40 L CB -1.311 40.744 42.059 -0.007 0.000 0.901 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 G N 0.174 108.978 108.800 0.007 0.000 2.459 41 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 41 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 41 G C 1.600 176.540 174.900 0.067 0.000 1.183 41 G CA 0.816 45.926 45.100 0.016 0.000 0.776 41 G HN 0.472 nan 8.290 nan 0.000 0.552 42 G N -0.163 108.679 108.800 0.071 0.000 2.432 42 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 42 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 42 G C 1.827 176.814 174.900 0.146 0.000 1.135 42 G CA 1.734 46.917 45.100 0.139 0.000 0.767 42 G HN 0.411 nan 8.290 nan 0.000 0.550 43 T N 1.091 115.699 114.554 0.089 0.000 2.821 43 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 43 T C 2.374 177.131 174.700 0.094 0.000 1.046 43 T CA 0.531 62.675 62.100 0.072 0.000 1.139 43 T CB -0.108 68.788 68.868 0.047 0.000 0.871 43 T HN 0.139 nan 8.240 nan 0.000 0.454 44 L N -0.295 120.995 121.223 0.111 0.000 2.093 44 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 44 L C 2.404 179.396 176.870 0.203 0.000 1.085 44 L CA 1.265 56.181 54.840 0.127 0.000 0.755 44 L CB -0.446 41.673 42.059 0.100 0.000 0.904 44 L HN 0.254 nan 8.230 nan 0.000 0.435 45 Y N 0.875 121.210 120.300 0.059 0.000 2.181 45 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 45 Y C 2.931 178.918 175.900 0.145 0.000 1.146 45 Y CA 1.296 59.445 58.100 0.082 0.000 1.164 45 Y CB -0.527 37.948 38.460 0.026 0.000 0.982 45 Y HN 0.284 nan 8.280 nan 0.000 0.515 46 S N -0.240 115.452 115.700 -0.013 0.000 2.382 46 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 46 S C 2.095 176.682 174.600 -0.021 0.000 1.027 46 S CA 1.463 59.607 58.200 -0.093 0.000 0.991 46 S CB -1.068 62.117 63.200 -0.025 0.000 0.823 46 S HN 0.493 nan 8.310 nan 0.000 0.469 47 L N -0.188 121.067 121.223 0.053 0.000 1.994 47 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 47 L C 2.638 179.566 176.870 0.097 0.000 1.071 47 L CA 2.038 56.922 54.840 0.072 0.000 0.745 47 L CB -0.888 41.225 42.059 0.090 0.000 0.892 47 L HN 0.348 nan 8.230 nan 0.000 0.431 48 Y N 0.268 120.593 120.300 0.042 0.000 2.081 48 Y HA -0.391 4.159 4.550 -0.000 0.000 0.280 48 Y C 2.728 178.677 175.900 0.082 0.000 1.163 48 Y CA 1.770 59.916 58.100 0.077 0.000 1.135 48 Y CB -0.736 37.788 38.460 0.108 0.000 0.970 48 Y HN 0.180 nan 8.280 nan 0.000 0.498 49 C N 0.658 119.917 119.300 -0.068 0.000 2.398 49 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 49 C C 2.844 177.841 174.990 0.011 0.000 1.222 49 C CA 1.268 60.225 59.018 -0.102 0.000 1.746 49 C CB -1.664 25.960 27.740 -0.194 0.000 2.039 49 C HN 0.754 nan 8.230 nan 0.000 0.470 50 L N 1.364 122.584 121.223 -0.005 0.000 2.083 50 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 50 L C 2.402 179.289 176.870 0.027 0.000 1.083 50 L CA 2.538 57.387 54.840 0.015 0.000 0.752 50 L CB -1.552 40.509 42.059 0.004 0.000 0.899 50 L HN 0.440 nan 8.230 nan 0.000 0.433 51 G N -0.943 107.872 108.800 0.024 0.000 2.402 51 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 51 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 51 G C 1.287 176.281 174.900 0.158 0.000 1.162 51 G CA 0.620 45.772 45.100 0.087 0.000 0.777 51 G HN 0.600 nan 8.290 nan 0.000 0.539 52 W N 1.733 122.936 121.300 -0.162 0.000 2.333 52 W HA 0.027 4.687 4.660 -0.000 0.000 0.316 52 W C 2.680 179.287 176.519 0.146 0.000 1.215 52 W CA 2.304 59.613 57.345 -0.060 0.000 1.278 52 W CB -0.187 29.113 29.460 -0.266 0.000 1.154 52 W HN 0.210 nan 8.180 nan 0.000 0.486 53 A N -0.794 122.101 122.820 0.125 0.000 2.168 53 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 53 A C 1.900 179.386 177.584 -0.163 0.000 1.152 53 A CA 1.559 53.577 52.037 -0.033 0.000 0.716 53 A CB -0.804 18.271 19.000 0.125 0.000 0.794 53 A HN 0.215 nan 8.150 nan 0.000 0.465 54 S N -0.828 114.773 115.700 -0.165 0.000 2.453 54 S HA 0.170 4.640 4.470 -0.000 0.000 0.231 54 S C 0.041 174.213 174.600 -0.713 0.000 1.005 54 S CA 0.401 58.363 58.200 -0.397 0.000 0.949 54 S CB -0.240 62.693 63.200 -0.447 0.000 0.774 54 S HN 0.496 nan 8.310 nan 0.000 0.510 55 F N 1.958 121.707 119.950 -0.335 0.000 2.458 55 F HA 0.460 4.987 4.527 -0.000 0.000 0.330 55 F C -2.175 173.213 175.800 -0.687 0.000 1.082 55 F CA -2.768 54.976 58.000 -0.426 0.000 0.995 55 F CB 0.565 39.339 39.000 -0.377 0.000 1.170 55 F HN -0.127 nan 8.300 nan 0.000 0.478 56 P HA 0.196 nan 4.420 nan 0.000 0.272 56 P C -1.137 175.761 177.300 -0.670 0.000 1.223 56 P CA 0.031 62.877 63.100 -0.425 0.000 0.784 56 P CB 0.916 32.492 31.700 -0.206 0.000 0.923 57 H N 0.000 118.985 119.070 -0.141 0.000 2.539 57 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 57 H CA 0.000 55.990 56.048 -0.097 0.000 1.023 57 H CB 0.000 29.688 29.762 -0.123 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496