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 2w0z_1_A DATA FIRST_RESID -1 DATA SEQUENCE GPTYVQALFD FDPQEDGELG FRRGDFIHVM DNSDPNWWKG ACHGQTGMFP DATA SEQUENCE RNYVTAVN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 -1 G C 0.000 174.939 174.900 0.065 0.000 0.946 -1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 0 P HA 0.444 nan 4.420 nan 0.000 0.275 0 P C -0.338 177.080 177.300 0.198 0.000 1.228 0 P CA -0.009 63.158 63.100 0.111 0.000 0.786 0 P CB 0.937 32.565 31.700 -0.121 0.000 0.927 1 T N 2.087 116.747 114.554 0.177 0.000 2.806 1 T HA 0.337 4.706 4.350 0.032 0.000 0.290 1 T C -0.480 174.303 174.700 0.140 0.000 0.966 1 T CA 0.164 62.361 62.100 0.163 0.000 1.060 1 T CB 0.112 69.016 68.868 0.060 0.000 0.927 1 T HN 0.221 nan 8.240 nan 0.000 0.485 2 Y N 1.369 121.766 120.300 0.161 0.000 2.446 2 Y HA 0.582 5.134 4.550 0.004 0.000 0.345 2 Y C 0.265 176.269 175.900 0.173 0.000 0.984 2 Y CA -0.924 57.290 58.100 0.189 0.000 1.058 2 Y CB 1.716 40.294 38.460 0.196 0.000 1.220 2 Y HN 0.508 nan 8.280 nan 0.000 0.455 3 V N 0.172 120.239 119.914 0.255 0.000 3.113 3 V HA 0.658 4.797 4.120 0.032 0.000 0.316 3 V C -1.155 174.929 176.094 -0.017 0.000 1.125 3 V CA -1.021 61.364 62.300 0.142 0.000 1.026 3 V CB 1.918 33.836 31.823 0.159 0.000 1.080 3 V HN 0.793 nan 8.190 nan 0.000 0.444 4 Q N 1.111 120.818 119.800 -0.155 0.000 2.353 4 Q HA 0.762 5.121 4.340 0.032 0.000 0.268 4 Q C -0.382 175.416 176.000 -0.337 0.000 1.045 4 Q CA -0.677 54.889 55.803 -0.395 0.000 0.811 4 Q CB 2.070 30.506 28.738 -0.503 0.000 1.305 4 Q HN 1.364 nan 8.270 nan 0.000 0.447 5 A N 4.156 126.734 122.820 -0.403 0.000 2.488 5 A HA 0.213 4.553 4.320 0.032 0.000 0.249 5 A C 0.297 177.793 177.584 -0.147 0.000 1.083 5 A CA -0.044 51.835 52.037 -0.263 0.000 0.768 5 A CB 0.109 19.000 19.000 -0.182 0.000 1.017 5 A HN 0.974 nan 8.150 nan 0.000 0.496 6 L N 1.294 122.457 121.223 -0.100 0.000 2.354 6 L HA 0.243 4.603 4.340 0.032 0.000 0.212 6 L C -0.422 176.096 176.870 -0.586 0.000 1.091 6 L CA 0.575 55.211 54.840 -0.340 0.000 0.828 6 L CB -0.080 41.756 42.059 -0.371 0.000 0.973 6 L HN 0.676 nan 8.230 nan 0.000 0.461 7 F N -1.293 118.709 119.950 0.086 0.000 2.599 7 F HA 0.314 4.860 4.527 0.031 0.000 0.311 7 F C -0.180 175.819 175.800 0.332 0.000 1.076 7 F CA -1.390 56.670 58.000 0.099 0.000 0.937 7 F CB 1.167 40.063 39.000 -0.174 0.000 1.282 7 F HN -0.222 nan 8.300 nan 0.000 0.460 8 D N 1.754 122.410 120.400 0.427 0.000 2.424 8 D HA 0.107 4.767 4.640 0.032 0.000 0.244 8 D C -1.030 175.487 176.300 0.361 0.000 1.134 8 D CA 0.574 54.770 54.000 0.326 0.000 0.881 8 D CB 1.147 42.059 40.800 0.185 0.000 1.191 8 D HN 0.371 nan 8.370 nan 0.000 0.445 9 F N 1.777 121.630 119.950 -0.162 0.000 2.539 9 F HA 0.158 4.706 4.527 0.035 0.000 0.328 9 F C -0.822 174.761 175.800 -0.361 0.000 1.148 9 F CA -1.001 56.743 58.000 -0.427 0.000 0.940 9 F CB 1.489 39.795 39.000 -1.158 0.000 1.194 9 F HN 0.008 nan 8.300 nan 0.000 0.438 10 D N 8.354 128.269 120.400 -0.809 0.000 2.329 10 D HA 0.385 5.044 4.640 0.032 0.000 0.232 10 D C -2.571 173.171 176.300 -0.930 0.000 1.088 10 D CA -2.175 51.441 54.000 -0.639 0.000 0.835 10 D CB 1.459 42.063 40.800 -0.326 0.000 1.078 10 D HN 0.169 nan 8.370 nan 0.000 0.495 11 P HA 0.073 nan 4.420 nan 0.000 0.265 11 P C -0.053 177.080 177.300 -0.279 0.000 1.193 11 P CA 0.236 63.060 63.100 -0.460 0.000 0.765 11 P CB 0.657 32.254 31.700 -0.172 0.000 0.823 12 Q N 0.452 120.148 119.800 -0.175 0.000 2.280 12 Q HA 0.112 4.471 4.340 0.032 0.000 0.244 12 Q C 0.131 176.098 176.000 -0.055 0.000 0.847 12 Q CA 0.304 56.050 55.803 -0.097 0.000 0.945 12 Q CB 0.789 29.491 28.738 -0.061 0.000 1.115 12 Q HN 0.520 nan 8.270 nan 0.000 0.513 13 E N 0.799 120.976 120.200 -0.039 0.000 2.359 13 E HA 0.234 4.604 4.350 0.032 0.000 0.266 13 E C -1.107 175.478 176.600 -0.025 0.000 0.920 13 E CA -0.650 55.724 56.400 -0.043 0.000 0.788 13 E CB 1.122 30.776 29.700 -0.076 0.000 1.279 13 E HN -0.036 nan 8.360 nan 0.000 0.438 14 D N 0.041 120.425 120.400 -0.027 0.000 2.506 14 D HA 0.233 4.892 4.640 0.032 0.000 0.234 14 D C 1.224 177.523 176.300 -0.002 0.000 1.143 14 D CA 1.738 55.731 54.000 -0.011 0.000 0.871 14 D CB 0.437 41.227 40.800 -0.017 0.000 1.190 14 D HN 0.706 nan 8.370 nan 0.000 0.459 15 G N 1.880 110.696 108.800 0.028 0.000 2.179 15 G HA2 -0.303 3.677 3.960 0.032 0.000 0.260 15 G HA3 -0.303 3.677 3.960 0.032 0.000 0.260 15 G C 0.194 175.157 174.900 0.106 0.000 0.977 15 G CA 0.168 45.299 45.100 0.051 0.000 0.641 15 G HN 0.551 nan 8.290 nan 0.000 0.533 16 E N -0.458 119.820 120.200 0.130 0.000 2.301 16 E HA 0.547 4.916 4.350 0.032 0.000 0.275 16 E C -0.208 176.571 176.600 0.299 0.000 1.030 16 E CA -0.840 55.728 56.400 0.281 0.000 0.852 16 E CB 1.708 31.614 29.700 0.343 0.000 1.060 16 E HN 0.209 nan 8.360 nan 0.000 0.401 17 L N 2.302 123.789 121.223 0.440 0.000 2.264 17 L HA 0.403 4.763 4.340 0.032 0.000 0.289 17 L C 0.042 177.159 176.870 0.412 0.000 1.044 17 L CA 0.061 55.135 54.840 0.390 0.000 0.807 17 L CB 0.915 43.239 42.059 0.440 0.000 1.192 17 L HN 0.534 nan 8.230 nan 0.000 0.425 18 G N 4.382 113.305 108.800 0.206 0.000 2.448 18 G HA2 0.568 4.547 3.960 0.032 0.000 0.285 18 G HA3 0.568 4.547 3.960 0.032 0.000 0.285 18 G C -1.083 173.907 174.900 0.150 0.000 1.176 18 G CA -0.315 44.802 45.100 0.029 0.000 0.852 18 G HN 0.749 nan 8.290 nan 0.000 0.530 19 F N -1.014 119.043 119.950 0.179 0.000 2.773 19 F HA 0.740 5.291 4.527 0.039 0.000 0.314 19 F C -0.452 175.414 175.800 0.110 0.000 1.160 19 F CA -1.690 56.374 58.000 0.106 0.000 0.920 19 F CB 1.360 40.393 39.000 0.055 0.000 1.323 19 F HN 0.739 nan 8.300 nan 0.000 0.457 20 R N 0.572 121.295 120.500 0.371 0.000 2.873 20 R HA 0.663 5.022 4.340 0.032 0.000 0.264 20 R C -0.921 175.520 176.300 0.234 0.000 1.026 20 R CA -1.214 55.036 56.100 0.250 0.000 1.002 20 R CB 1.360 31.730 30.300 0.118 0.000 1.174 20 R HN 0.742 nan 8.270 nan 0.000 0.488 21 R N 0.079 120.670 120.500 0.153 0.000 2.566 21 R HA 0.047 4.406 4.340 0.032 0.000 0.273 21 R C 0.699 176.978 176.300 -0.035 0.000 0.981 21 R CA 1.787 57.911 56.100 0.039 0.000 1.091 21 R CB 0.161 30.449 30.300 -0.019 0.000 0.924 21 R HN 1.059 nan 8.270 nan 0.000 0.411 22 G N 2.027 110.746 108.800 -0.135 0.000 2.241 22 G HA2 -0.243 3.736 3.960 0.032 0.000 0.244 22 G HA3 -0.243 3.736 3.960 0.032 0.000 0.244 22 G C -0.154 174.559 174.900 -0.311 0.000 0.998 22 G CA 0.044 45.015 45.100 -0.216 0.000 0.621 22 G HN 0.623 nan 8.290 nan 0.000 0.519 23 D N 0.537 120.827 120.400 -0.184 0.000 2.455 23 D HA 0.407 5.067 4.640 0.032 0.000 0.241 23 D C 0.271 176.388 176.300 -0.305 0.000 1.138 23 D CA 0.345 54.269 54.000 -0.126 0.000 0.877 23 D CB 0.196 40.987 40.800 -0.015 0.000 1.187 23 D HN 0.138 nan 8.370 nan 0.000 0.451 24 F N 1.775 121.726 119.950 0.001 0.000 2.411 24 F HA 0.354 4.897 4.527 0.027 0.000 0.355 24 F C 0.646 176.517 175.800 0.119 0.000 1.117 24 F CA -0.577 57.470 58.000 0.078 0.000 1.139 24 F CB 0.590 39.657 39.000 0.111 0.000 1.120 24 F HN 0.039 nan 8.300 nan 0.000 0.493 25 I N 3.413 124.067 120.570 0.141 0.000 2.378 25 I HA 0.182 4.372 4.170 0.032 0.000 0.291 25 I C -0.462 175.566 176.117 -0.148 0.000 0.992 25 I CA -0.909 60.345 61.300 -0.077 0.000 1.154 25 I CB 1.302 38.995 38.000 -0.511 0.000 1.315 25 I HN 0.473 nan 8.210 nan 0.000 0.448 26 H N 6.654 125.456 119.070 -0.447 0.000 2.800 26 H HA 0.307 4.877 4.556 0.023 0.000 0.291 26 H C -0.999 174.163 175.328 -0.277 0.000 1.076 26 H CA -0.490 55.071 56.048 -0.812 0.000 1.452 26 H CB 0.780 30.162 29.762 -0.634 0.000 1.461 26 H HN 0.274 nan 8.280 nan 0.000 0.488 27 V N 8.617 128.380 119.914 -0.252 0.000 2.405 27 V HA 0.003 4.142 4.120 0.032 0.000 0.264 27 V C 1.221 177.075 176.094 -0.400 0.000 1.048 27 V CA 0.120 62.336 62.300 -0.140 0.000 0.966 27 V CB 0.294 32.096 31.823 -0.035 0.000 1.015 27 V HN 0.952 nan 8.190 nan 0.000 0.477 28 M N 1.826 121.210 119.600 -0.359 0.000 2.466 28 M HA 0.225 4.724 4.480 0.032 0.000 0.265 28 M C 0.350 176.536 176.300 -0.191 0.000 1.122 28 M CA 0.924 56.022 55.300 -0.336 0.000 1.157 28 M CB 0.480 32.931 32.600 -0.248 0.000 1.352 28 M HN 0.585 nan 8.290 nan 0.000 0.464 29 D N 0.626 120.926 120.400 -0.166 0.000 2.763 29 D HA 0.135 4.794 4.640 0.032 0.000 0.235 29 D C -1.347 174.762 176.300 -0.318 0.000 1.334 29 D CA -0.140 53.752 54.000 -0.179 0.000 0.950 29 D CB 0.933 41.683 40.800 -0.084 0.000 1.433 29 D HN 0.152 nan 8.370 nan 0.000 0.580 30 N N 1.429 119.825 118.700 -0.508 0.000 2.416 30 N HA -0.014 4.745 4.740 0.032 0.000 0.267 30 N C 0.734 175.990 175.510 -0.423 0.000 1.294 30 N CA -0.307 52.158 53.050 -0.974 0.000 0.891 30 N CB 0.236 37.725 38.487 -1.663 0.000 1.238 30 N HN 0.150 nan 8.380 nan 0.000 0.508 31 S N -1.461 114.128 115.700 -0.184 0.000 2.423 31 S HA -0.097 4.392 4.470 0.032 0.000 0.231 31 S C 0.456 175.073 174.600 0.029 0.000 1.014 31 S CA 0.355 58.516 58.200 -0.065 0.000 0.965 31 S CB -0.313 62.862 63.200 -0.043 0.000 0.785 31 S HN 0.399 nan 8.310 nan 0.000 0.495 32 D N 2.384 122.848 120.400 0.106 0.000 2.210 32 D HA 0.330 4.990 4.640 0.032 0.000 0.249 32 D C -1.611 174.874 176.300 0.308 0.000 1.078 32 D CA -2.390 51.718 54.000 0.180 0.000 0.875 32 D CB 1.519 42.437 40.800 0.196 0.000 1.175 32 D HN -0.037 nan 8.370 nan 0.000 0.440 33 P HA -0.002 nan 4.420 nan 0.000 0.237 33 P C -0.183 177.141 177.300 0.041 0.000 1.178 33 P CA 0.934 64.156 63.100 0.204 0.000 0.766 33 P CB 0.385 32.149 31.700 0.106 0.000 0.876 34 N N -2.389 116.309 118.700 -0.003 0.000 2.529 34 N HA 0.073 4.832 4.740 0.032 0.000 0.231 34 N C -0.362 174.854 175.510 -0.490 0.000 1.072 34 N CA -0.073 52.839 53.050 -0.230 0.000 0.854 34 N CB 0.143 38.596 38.487 -0.058 0.000 1.465 34 N HN 0.021 nan 8.380 nan 0.000 0.452 35 W N 0.809 121.986 121.300 -0.206 0.000 2.411 35 W HA 0.432 5.111 4.660 0.032 0.000 0.317 35 W C -1.107 175.358 176.519 -0.091 0.000 1.030 35 W CA -0.734 56.461 57.345 -0.251 0.000 1.239 35 W CB 0.755 30.132 29.460 -0.139 0.000 1.304 35 W HN -0.054 nan 8.180 nan 0.000 0.437 36 W N 2.653 123.668 121.300 -0.476 0.000 2.578 36 W HA 0.486 5.173 4.660 0.045 0.000 0.353 36 W C -0.137 176.146 176.519 -0.392 0.000 1.088 36 W CA -2.337 54.699 57.345 -0.514 0.000 1.235 36 W CB 1.081 30.083 29.460 -0.764 0.000 1.362 36 W HN 0.050 nan 8.180 nan 0.000 0.592 37 K N 1.131 121.598 120.400 0.112 0.000 2.183 37 K HA 0.662 5.001 4.320 0.032 0.000 0.274 37 K C 0.071 176.865 176.600 0.324 0.000 1.009 37 K CA -0.123 56.282 56.287 0.197 0.000 0.888 37 K CB 0.721 33.277 32.500 0.094 0.000 1.078 37 K HN 0.649 nan 8.250 nan 0.000 0.459 38 G N 1.203 110.280 108.800 0.463 0.000 2.694 38 G HA2 0.725 4.705 3.960 0.032 0.000 0.290 38 G HA3 0.725 4.705 3.960 0.032 0.000 0.290 38 G C -1.803 173.183 174.900 0.143 0.000 1.386 38 G CA -0.870 44.413 45.100 0.304 0.000 0.872 38 G HN 0.685 nan 8.290 nan 0.000 0.475 39 A N -1.010 121.841 122.820 0.051 0.000 2.371 39 A HA 0.802 5.141 4.320 0.032 0.000 0.311 39 A C -0.251 177.406 177.584 0.120 0.000 1.068 39 A CA -0.354 51.745 52.037 0.104 0.000 0.744 39 A CB 0.744 19.823 19.000 0.131 0.000 1.239 39 A HN 2.155 nan 8.150 nan 0.000 0.435 40 C N 0.414 119.808 119.300 0.156 0.000 2.931 40 C HA 0.734 5.213 4.460 0.032 0.000 0.370 40 C C 0.050 175.195 174.990 0.258 0.000 1.071 40 C CA -0.506 58.633 59.018 0.202 0.000 1.266 40 C CB 0.059 27.899 27.740 0.167 0.000 1.691 40 C HN 1.193 nan 8.230 nan 0.000 0.511 41 H N 1.135 120.280 119.070 0.126 0.000 2.692 41 H HA -0.218 4.357 4.556 0.031 0.000 0.316 41 H C 1.545 176.927 175.328 0.090 0.000 1.176 41 H CA 2.064 58.173 56.048 0.102 0.000 1.142 41 H CB -0.877 28.945 29.762 0.099 0.000 1.475 41 H HN 2.375 nan 8.280 nan 0.000 0.423 42 G N 0.268 109.119 108.800 0.084 0.000 2.179 42 G HA2 -0.295 3.685 3.960 0.032 0.000 0.260 42 G HA3 -0.295 3.685 3.960 0.032 0.000 0.260 42 G C 0.083 175.038 174.900 0.091 0.000 0.977 42 G CA 0.660 45.795 45.100 0.058 0.000 0.641 42 G HN 0.586 nan 8.290 nan 0.000 0.533 43 Q N 0.280 120.156 119.800 0.128 0.000 2.301 43 Q HA 0.658 5.018 4.340 0.032 0.000 0.267 43 Q C 0.083 176.164 176.000 0.136 0.000 1.035 43 Q CA -0.030 55.849 55.803 0.126 0.000 0.856 43 Q CB 1.999 30.822 28.738 0.142 0.000 1.337 43 Q HN 0.495 nan 8.270 nan 0.000 0.450 44 T N -2.095 112.536 114.554 0.128 0.000 2.907 44 T HA 0.922 5.291 4.350 0.032 0.000 0.292 44 T C -0.101 174.698 174.700 0.165 0.000 1.043 44 T CA -0.436 61.747 62.100 0.139 0.000 1.003 44 T CB 2.072 71.003 68.868 0.104 0.000 1.084 44 T HN 0.833 nan 8.240 nan 0.000 0.483 45 G N 1.355 110.285 108.800 0.217 0.000 2.322 45 G HA2 0.451 4.430 3.960 0.032 0.000 0.295 45 G HA3 0.451 4.430 3.960 0.032 0.000 0.295 45 G C -1.480 173.630 174.900 0.350 0.000 1.369 45 G CA -1.125 44.119 45.100 0.240 0.000 0.821 45 G HN 0.761 nan 8.290 nan 0.000 0.536 46 M N 0.479 120.280 119.600 0.335 0.000 2.249 46 M HA 0.655 5.154 4.480 0.032 0.000 0.351 46 M C -0.384 176.283 176.300 0.611 0.000 1.180 46 M CA -0.617 54.923 55.300 0.399 0.000 1.127 46 M CB 0.268 33.031 32.600 0.271 0.000 1.546 46 M HN 0.637 nan 8.290 nan 0.000 0.461 47 F N 1.080 121.242 119.950 0.353 0.000 2.626 47 F HA 0.838 5.380 4.527 0.025 0.000 0.311 47 F C -2.985 172.471 175.800 -0.572 0.000 1.088 47 F CA -2.502 55.445 58.000 -0.088 0.000 0.949 47 F CB 1.217 40.280 39.000 0.106 0.000 1.322 47 F HN 0.286 nan 8.300 nan 0.000 0.461 48 P HA 0.199 nan 4.420 nan 0.000 0.282 48 P C 0.034 176.912 177.300 -0.705 0.000 1.262 48 P CA -0.287 61.999 63.100 -1.357 0.000 0.773 48 P CB 1.685 32.536 31.700 -1.414 0.000 0.879 49 R N 4.681 124.626 120.500 -0.925 0.000 2.152 49 R HA -0.157 4.203 4.340 0.032 0.000 0.232 49 R C 1.261 177.306 176.300 -0.425 0.000 1.117 49 R CA 1.744 57.287 56.100 -0.927 0.000 0.981 49 R CB -0.838 28.498 30.300 -1.606 0.000 0.870 49 R HN 0.315 nan 8.270 nan 0.000 0.451 50 N N -0.145 118.385 118.700 -0.284 0.000 2.571 50 N HA -0.185 4.574 4.740 0.032 0.000 0.189 50 N C 0.385 175.935 175.510 0.067 0.000 1.154 50 N CA 0.875 53.863 53.050 -0.102 0.000 0.907 50 N CB -0.369 38.047 38.487 -0.119 0.000 0.977 50 N HN 0.498 nan 8.380 nan 0.000 0.449 51 Y N 0.356 120.631 120.300 -0.042 0.000 2.457 51 Y HA 0.201 4.769 4.550 0.030 0.000 0.263 51 Y C 0.995 177.000 175.900 0.176 0.000 1.164 51 Y CA -0.600 57.624 58.100 0.207 0.000 1.274 51 Y CB 0.743 39.358 38.460 0.258 0.000 1.097 51 Y HN 0.016 nan 8.280 nan 0.000 0.523 52 V N -3.663 116.338 119.914 0.145 0.000 3.141 52 V HA 0.765 4.904 4.120 0.032 0.000 0.312 52 V C -0.631 175.460 176.094 -0.006 0.000 1.157 52 V CA -0.650 61.656 62.300 0.010 0.000 1.041 52 V CB 1.927 33.735 31.823 -0.024 0.000 1.071 52 V HN -0.195 nan 8.190 nan 0.000 0.441 53 T N 0.803 115.342 114.554 -0.025 0.000 2.896 53 T HA 0.776 5.146 4.350 0.032 0.000 0.297 53 T C -0.137 174.591 174.700 0.046 0.000 1.108 53 T CA 0.159 62.262 62.100 0.005 0.000 1.004 53 T CB 1.525 70.377 68.868 -0.026 0.000 1.159 53 T HN 1.823 nan 8.240 nan 0.000 0.499 54 A N 2.436 125.306 122.820 0.083 0.000 2.498 54 A HA 0.497 4.836 4.320 0.032 0.000 0.239 54 A C 1.009 178.655 177.584 0.103 0.000 1.068 54 A CA -0.160 51.948 52.037 0.119 0.000 0.766 54 A CB 0.085 19.155 19.000 0.116 0.000 1.003 54 A HN 0.736 nan 8.150 nan 0.000 0.497 55 V N 2.188 122.192 119.914 0.149 0.000 2.695 55 V HA 0.081 4.220 4.120 0.032 0.000 0.230 55 V C 1.052 177.229 176.094 0.138 0.000 1.110 55 V CA 1.277 63.676 62.300 0.167 0.000 1.159 55 V CB -0.598 31.394 31.823 0.282 0.000 0.875 55 V HN 1.039 nan 8.190 nan 0.000 0.502 56 N N 0.000 118.794 118.700 0.156 0.000 1.763 56 N HA 0.000 4.759 4.740 0.032 0.000 0.220 56 N CA 0.000 53.118 53.050 0.114 0.000 0.885 56 N CB 0.000 38.553 38.487 0.110 0.000 1.341 56 N HN 0.000 nan 8.380 nan 0.000 0.667